 
data_d8v20176 
  
_audit_creation_method            SHELXL-2013 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C36 H32 B2 O2' 
_chemical_formula_weight          518.23 
  
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' 
 'B'  'B'   0.0013   0.0007 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0106   0.0060 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
  
_space_group_crystal_system       monoclinic 
_space_group_IT_number            7 
_space_group_name_H-M_alt         'P c' 
_space_group_name_Hall            'P -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' 
  
_cell_length_a                    19.776(2) 
_cell_length_b                    18.2753(15) 
_cell_length_c                    16.4263(15) 
_cell_angle_alpha                 90 
_cell_angle_beta                  90.339(3) 
_cell_angle_gamma                 90 
_cell_volume                      5936.7(9) 
_cell_formula_units_Z             8 
_cell_measurement_temperature     192(2) 
_cell_measurement_reflns_used     9925 
_cell_measurement_theta_min       5.283 
_cell_measurement_theta_max       51.063 
  
_exptl_crystal_description        prismatic 
_exptl_crystal_colour             colorless 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ? 
_exptl_crystal_density_diffrn     1.160 
_exptl_crystal_F_000              2192 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max           0.180 
_exptl_crystal_size_mid           0.140 
_exptl_crystal_size_min           0.100 
_exptl_absorpt_coefficient_mu     0.069 
_shelx_estimated_absorpt_T_min    0.988 
_shelx_estimated_absorpt_T_max    0.993 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.5237 
_exptl_absorpt_correction_T_max   0.7456 
_exptl_absorpt_process_details    sadabs 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       192(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_source                    ? 
_diffrn_measurement_device_type   'Bruker APEX-II CCD' 
_diffrn_measurement_method        'φ and ω scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             80398 
_diffrn_reflns_av_unetI/netI      0.0999 
_diffrn_reflns_av_R_equivalents   0.1088 
_diffrn_reflns_limit_h_min        -23 
_diffrn_reflns_limit_h_max        22 
_diffrn_reflns_limit_k_min        -21 
_diffrn_reflns_limit_k_max        21 
_diffrn_reflns_limit_l_min        -19 
_diffrn_reflns_limit_l_max        19 
_diffrn_reflns_theta_min          2.229 
_diffrn_reflns_theta_max          24.999 
_diffrn_reflns_theta_full         25.242 
_diffrn_measured_fraction_theta_max   1.003 
_diffrn_measured_fraction_theta_full  0.977 
_diffrn_reflns_Laue_measured_fraction_max    1.003 
_diffrn_reflns_Laue_measured_fraction_full   0.977 
_diffrn_reflns_point_group_measured_fraction_max   0.967 
_diffrn_reflns_point_group_measured_fraction_full  0.942 
_reflns_number_total              19509 
_reflns_number_gt                 12937 
_reflns_threshold_expression      'I > 2σ(I)' 
_reflns_Friedel_coverage          0.926 
_reflns_Friedel_fraction_max      0.930 
_reflns_Friedel_fraction_full     0.906 
  
_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-2013 (Sheldrick, 2013)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
  
_refine_special_details 
; 
 Refined as a 2-component twin. 
; 
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
'w=1/[σ²(Fo²)+(0.1151P)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 
_refine_ls_extinction_coef        0.0052(10) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^' 
_refine_ls_abs_structure_details 
; 
 Flack x determined using 4220 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
; 
_refine_ls_abs_structure_Flack    -0.4(10) 
_chemical_absolute_configuration  unk 
_refine_ls_number_reflns          19509 
_refine_ls_number_parameters      1467 
_refine_ls_number_restraints      2 
_refine_ls_R_factor_all           0.1119 
_refine_ls_R_factor_gt            0.0755 
_refine_ls_wR_factor_ref          0.2132 
_refine_ls_wR_factor_gt           0.1898 
_refine_ls_goodness_of_fit_ref    1.001 
_refine_ls_restrained_S_all       1.001 
_refine_ls_shift/su_max           0.004 
_refine_ls_shift/su_mean          0.000 
  
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1 -0.019  0.280  0.142        97         8 ' '
   2  0.521  0.747  0.120        77         7 ' '
   3 -0.019  0.720  0.642        97         8 ' '
   4  0.521  0.253  0.620        77         7 ' '
_platon_squeeze_details
;
;


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 
B1 B 0.5868(4) 0.1083(4) 0.6881(6) 0.042(2) Uani 1 1 d . . . . . 
B2 B 0.7744(4) -0.0876(5) 0.6763(5) 0.044(2) Uani 1 1 d . . . . . 
B1A B 0.7374(4) 0.4028(5) 0.3314(6) 0.044(2) Uani 1 1 d . . . . . 
B2A B 0.9138(4) 0.6092(4) 0.3142(5) 0.043(2) Uani 1 1 d . . . . . 
B1B B 0.2310(4) 0.6009(5) 0.3840(6) 0.051(2) Uani 1 1 d . . . . . 
B2B B 0.4180(4) 0.4067(4) 0.3791(5) 0.045(2) Uani 1 1 d . . . . . 
B1C B 0.0962(4) -0.0948(4) 0.4058(5) 0.0387(18) Uani 1 1 d . . . . . 
B2C B 0.2827(4) 0.1002(4) 0.4075(5) 0.0372(18) Uani 1 1 d . . . . . 
C1 C 0.5451(3) 0.1570(4) 0.5615(4) 0.0403(17) Uani 1 1 d . . . . . 
C2 C 0.5005(4) 0.2055(4) 0.5264(5) 0.050(2) Uani 1 1 d . . . . . 
H2 H 0.4737 0.2363 0.5598 0.060 Uiso 1 1 calc R U . . . 
C3 C 0.4946(4) 0.2095(5) 0.4443(5) 0.058(2) Uani 1 1 d . . . . . 
H3 H 0.4636 0.2430 0.4204 0.069 Uiso 1 1 calc R U . . . 
C4 C 0.5332(4) 0.1655(4) 0.3958(5) 0.054(2) Uani 1 1 d . . . . . 
H4 H 0.5288 0.1685 0.3382 0.065 Uiso 1 1 calc R U . . . 
C5 C 0.5781(4) 0.1173(4) 0.4299(4) 0.0442(18) Uani 1 1 d . . . . . 
H5 H 0.6052 0.0874 0.3958 0.053 Uiso 1 1 calc R U . . . 
C6 C 0.5844(4) 0.1117(4) 0.5146(5) 0.0434(18) Uani 1 1 d . . . . . 
C7 C 0.6329(3) 0.0601(4) 0.5552(4) 0.0389(16) Uani 1 1 d . . . . . 
C8 C 0.6351(3) 0.0583(4) 0.6400(4) 0.0387(16) Uani 1 1 d . . . . . 
C9 C 0.6799(4) 0.0099(4) 0.6779(4) 0.0460(18) Uani 1 1 d . . . . . 
H9 H 0.6812 0.0084 0.7357 0.055 Uiso 1 1 calc R U . . . 
C10 C 0.7228(4) -0.0362(4) 0.6346(4) 0.0460(18) Uani 1 1 d . . . . . 
C11 C 0.7191(3) -0.0336(4) 0.5479(4) 0.0398(16) Uani 1 1 d . . . . . 
C12 C 0.6764(4) 0.0138(4) 0.5099(4) 0.0448(18) Uani 1 1 d . . . . . 
H12 H 0.6757 0.0161 0.4521 0.054 Uiso 1 1 calc R U . . . 
C13 C 0.7649(4) -0.0830(4) 0.5020(5) 0.0485(19) Uani 1 1 d . . . . . 
C14 C 0.7641(5) -0.0874(5) 0.4168(5) 0.065(2) Uani 1 1 d . . . . . 
H14 H 0.7337 -0.0574 0.3867 0.078 Uiso 1 1 calc R U . . . 
C15 C 0.8070(5) -0.1348(5) 0.3754(5) 0.068(3) Uani 1 1 d . . . . . 
H15 H 0.8053 -0.1377 0.3176 0.082 Uiso 1 1 calc R U . . . 
C16 C 0.8515(5) -0.1773(5) 0.4186(5) 0.068(3) Uani 1 1 d . . . . . 
H16 H 0.8819 -0.2085 0.3904 0.081 Uiso 1 1 calc R U . . . 
C17 C 0.8529(4) -0.1753(4) 0.5020(5) 0.060(2) Uani 1 1 d . . . . . 
H17 H 0.8833 -0.2060 0.5314 0.071 Uiso 1 1 calc R U . . . 
C18 C 0.8102(4) -0.1289(4) 0.5434(5) 0.0476(19) Uani 1 1 d . . . . . 
C19 C 0.5776(3) 0.1101(4) 0.7834(4) 0.0401(17) Uani 1 1 d . . . . . 
C20 C 0.5361(4) 0.0603(4) 0.8226(5) 0.0460(18) Uani 1 1 d . . . . . 
C21 C 0.5262(4) 0.0639(4) 0.9059(5) 0.0508(19) Uani 1 1 d . . . . . 
H21 H 0.4966 0.0298 0.9310 0.061 Uiso 1 1 calc R U . . . 
C22 C 0.5585(4) 0.1163(4) 0.9539(5) 0.054(2) Uani 1 1 d . . . . . 
C23 C 0.6002(5) 0.1659(5) 0.9134(5) 0.064(2) Uani 1 1 d . . . . . 
H23 H 0.6228 0.2027 0.9442 0.076 Uiso 1 1 calc R U . . . 
C24 C 0.6099(4) 0.1635(4) 0.8303(5) 0.0521(19) Uani 1 1 d . . . . . 
C25 C 0.6548(6) 0.2201(6) 0.7913(6) 0.090(3) Uani 1 1 d . . . . . 
H25A H 0.6765 0.1988 0.7433 0.135 Uiso 1 1 calc R U . . . 
H25B H 0.6895 0.2357 0.8304 0.135 Uiso 1 1 calc R U . . . 
H25C H 0.6275 0.2624 0.7748 0.135 Uiso 1 1 calc R U . . . 
C26 C 0.4983(5) 0.0019(5) 0.7719(6) 0.082(3) Uani 1 1 d . . . . . 
H26A H 0.5233 -0.0077 0.7217 0.124 Uiso 1 1 calc R U . . . 
H26B H 0.4529 0.0198 0.7583 0.124 Uiso 1 1 calc R U . . . 
H26C H 0.4948 -0.0433 0.8035 0.124 Uiso 1 1 calc R U . . . 
C27 C 0.5489(5) 0.1194(5) 1.0437(5) 0.072(3) Uani 1 1 d . . . . . 
H27A H 0.5929 0.1251 1.0707 0.108 Uiso 1 1 calc R U . . . 
H27B H 0.5275 0.0741 1.0622 0.108 Uiso 1 1 calc R U . . . 
H27C H 0.5199 0.1611 1.0573 0.108 Uiso 1 1 calc R U . . . 
C28 C 0.7835(4) -0.0988(4) 0.7694(4) 0.0471(19) Uani 1 1 d . . . . . 
C29 C 0.7396(4) -0.1461(4) 0.8117(4) 0.0488(19) Uani 1 1 d . . . . . 
C30 C 0.7502(5) -0.1585(5) 0.8947(5) 0.061(2) Uani 1 1 d . . . . . 
H30 H 0.7207 -0.1910 0.9223 0.073 Uiso 1 1 calc R U . . . 
C31 C 0.8012(5) -0.1258(6) 0.9378(6) 0.071(3) Uani 1 1 d . . . . . 
C32 C 0.8439(5) -0.0808(6) 0.8964(6) 0.079(3) Uani 1 1 d . . . . . 
H32 H 0.8803 -0.0586 0.9252 0.095 Uiso 1 1 calc R U . . . 
C33 C 0.8364(4) -0.0661(5) 0.8132(5) 0.066(2) Uani 1 1 d . . . . . 
C34 C 0.8835(5) -0.0125(6) 0.7693(7) 0.094(3) Uani 1 1 d . . . . . 
H34A H 0.9201 -0.0398 0.7431 0.141 Uiso 1 1 calc R U . . . 
H34B H 0.9027 0.0220 0.8088 0.141 Uiso 1 1 calc R U . . . 
H34C H 0.8578 0.0145 0.7279 0.141 Uiso 1 1 calc R U . . . 
C35 C 0.6825(4) -0.1850(5) 0.7668(5) 0.066(2) Uani 1 1 d . . . . . 
H35A H 0.6491 -0.1489 0.7482 0.099 Uiso 1 1 calc R U . . . 
H35B H 0.6607 -0.2199 0.8036 0.099 Uiso 1 1 calc R U . . . 
H35C H 0.7008 -0.2112 0.7198 0.099 Uiso 1 1 calc R U . . . 
C36 C 0.8099(6) -0.1391(7) 1.0279(6) 0.094(4) Uani 1 1 d . . . . . 
H36A H 0.8582 -0.1411 1.0414 0.141 Uiso 1 1 calc R U . . . 
H36B H 0.7885 -0.1856 1.0425 0.141 Uiso 1 1 calc R U . . . 
H36C H 0.7886 -0.0992 1.0582 0.141 Uiso 1 1 calc R U . . . 
C1A C 0.7003(4) 0.3653(4) 0.4648(4) 0.0431(18) Uani 1 1 d . . . . . 
C2A C 0.6562(4) 0.3190(4) 0.5070(5) 0.0498(19) Uani 1 1 d . . . . . 
H2A H 0.6285 0.2854 0.4779 0.060 Uiso 1 1 calc R U . . . 
C3A C 0.6532(4) 0.3223(4) 0.5900(5) 0.053(2) Uani 1 1 d . . . . . 
H3A H 0.6240 0.2905 0.6190 0.063 Uiso 1 1 calc R U . . . 
C4A C 0.6934(4) 0.3725(4) 0.6315(5) 0.052(2) Uani 1 1 d . . . . . 
H4A H 0.6917 0.3747 0.6893 0.062 Uiso 1 1 calc R U . . . 
C5A C 0.7348(4) 0.4181(4) 0.5906(4) 0.0459(18) Uani 1 1 d . . . . . 
H5A H 0.7609 0.4527 0.6203 0.055 Uiso 1 1 calc R U . . . 
C6A C 0.7405(3) 0.4159(4) 0.5057(4) 0.0360(15) Uani 1 1 d . . . . . 
C7A C 0.7851(3) 0.4649(4) 0.4584(4) 0.0371(16) Uani 1 1 d . . . . . 
C8A C 0.7829(3) 0.4605(4) 0.3736(4) 0.0355(16) Uani 1 1 d . . . . . 
C9A C 0.8232(3) 0.5075(4) 0.3289(4) 0.0383(16) Uani 1 1 d . . . . . 
H9A H 0.8202 0.5059 0.2712 0.046 Uiso 1 1 calc R U . . . 
C10A C 0.8684(3) 0.5573(4) 0.3648(4) 0.0413(17) Uani 1 1 d . . . . . 
C11A C 0.8709(3) 0.5601(4) 0.4513(4) 0.0394(17) Uani 1 1 d . . . . . 
C12A C 0.8300(3) 0.5143(4) 0.4973(4) 0.0376(16) Uani 1 1 d . . . . . 
H12A H 0.8321 0.5161 0.5551 0.045 Uiso 1 1 calc R U . . . 
C13A C 0.9193(3) 0.6107(4) 0.4898(4) 0.0358(16) Uani 1 1 d . . . . . 
C14A C 0.9301(4) 0.6158(4) 0.5730(5) 0.051(2) Uani 1 1 d . . . . . 
H14A H 0.9047 0.5849 0.6079 0.061 Uiso 1 1 calc R U . . . 
C15A C 0.9762(4) 0.6638(4) 0.6078(5) 0.0504(19) Uani 1 1 d . . . . . 
H15A H 0.9824 0.6659 0.6652 0.060 Uiso 1 1 calc R U . . . 
C16A C 1.0133(4) 0.7092(4) 0.5559(5) 0.054(2) Uani 1 1 d . . . . . 
H16A H 1.0450 0.7426 0.5786 0.065 Uiso 1 1 calc R U . . . 
C17A C 1.0052(4) 0.7067(4) 0.4742(5) 0.0501(19) Uani 1 1 d . . . . . 
H17A H 1.0304 0.7383 0.4400 0.060 Uiso 1 1 calc R U . . . 
C18A C 0.9590(4) 0.6569(4) 0.4405(5) 0.0425(17) Uani 1 1 d . . . . . 
C19A C 0.7299(4) 0.3897(4) 0.2388(4) 0.0418(17) Uani 1 1 d . . . . . 
C20A C 0.7746(4) 0.3436(4) 0.1974(5) 0.056(2) Uani 1 1 d . . . . . 
C21A C 0.7662(5) 0.3304(5) 0.1137(5) 0.065(2) Uani 1 1 d . . . . . 
H21A H 0.7970 0.2990 0.0863 0.078 Uiso 1 1 calc R U . . . 
C22A C 0.7132(5) 0.3629(6) 0.0701(5) 0.070(3) Uani 1 1 d . . . . . 
C23A C 0.6701(5) 0.4079(5) 0.1121(6) 0.065(2) Uani 1 1 d . . . . . 
H23A H 0.6342 0.4306 0.0829 0.078 Uiso 1 1 calc R U . . . 
C24A C 0.6759(4) 0.4222(4) 0.1948(5) 0.055(2) Uani 1 1 d . . . . . 
C25A C 0.6250(4) 0.4704(5) 0.2397(6) 0.070(3) Uani 1 1 d . . . . . 
H25D H 0.5936 0.4924 0.2003 0.105 Uiso 1 1 calc R U . . . 
H25E H 0.6491 0.5091 0.2692 0.105 Uiso 1 1 calc R U . . . 
H25F H 0.5995 0.4404 0.2784 0.105 Uiso 1 1 calc R U . . . 
C26A C 0.8307(4) 0.3090(5) 0.2430(5) 0.069(3) Uani 1 1 d . . . . . 
H26D H 0.8652 0.3458 0.2556 0.104 Uiso 1 1 calc R U . . . 
H26E H 0.8506 0.2700 0.2099 0.104 Uiso 1 1 calc R U . . . 
H26F H 0.8134 0.2882 0.2938 0.104 Uiso 1 1 calc R U . . . 
C27A C 0.7040(6) 0.3484(7) -0.0199(6) 0.100(4) Uani 1 1 d . . . . . 
H27D H 0.6714 0.3086 -0.0277 0.150 Uiso 1 1 calc R U . . . 
H27E H 0.7475 0.3345 -0.0436 0.150 Uiso 1 1 calc R U . . . 
H27F H 0.6871 0.3927 -0.0467 0.150 Uiso 1 1 calc R U . . . 
C28A C 0.9182(3) 0.6131(4) 0.2212(5) 0.0413(17) Uani 1 1 d . . . . . 
C29A C 0.9643(4) 0.5665(4) 0.1802(5) 0.053(2) Uani 1 1 d . . . . . 
C30A C 0.9710(4) 0.5715(5) 0.0976(5) 0.057(2) Uani 1 1 d . . . . . 
H30A H 1.0006 0.5382 0.0713 0.069 Uiso 1 1 calc R U . . . 
C31A C 0.9364(4) 0.6231(5) 0.0497(5) 0.055(2) Uani 1 1 d . . . . . 
C32A C 0.8902(4) 0.6660(4) 0.0899(5) 0.055(2) Uani 1 1 d . . . . . 
H32A H 0.8632 0.6993 0.0594 0.066 Uiso 1 1 calc R U . . . 
C33A C 0.8818(4) 0.6623(4) 0.1738(5) 0.0490(19) Uani 1 1 d . . . . . 
C34A C 0.8325(4) 0.7156(5) 0.2161(5) 0.066(2) Uani 1 1 d . . . . . 
H34D H 0.8108 0.6907 0.2619 0.099 Uiso 1 1 calc R U . . . 
H34E H 0.7979 0.7316 0.1771 0.099 Uiso 1 1 calc R U . . . 
H34F H 0.8576 0.7582 0.2362 0.099 Uiso 1 1 calc R U . . . 
C35A C 1.0046(4) 0.5125(5) 0.2272(6) 0.069(2) Uani 1 1 d . . . . . 
H35D H 1.0375 0.4891 0.1912 0.103 Uiso 1 1 calc R U . . . 
H35E H 0.9745 0.4752 0.2498 0.103 Uiso 1 1 calc R U . . . 
H35F H 1.0285 0.5374 0.2716 0.103 Uiso 1 1 calc R U . . . 
C36A C 0.9456(6) 0.6293(6) -0.0421(5) 0.088(3) Uani 1 1 d . . . . . 
H36D H 0.9071 0.6558 -0.0658 0.133 Uiso 1 1 calc R U . . . 
H36E H 0.9480 0.5802 -0.0659 0.133 Uiso 1 1 calc R U . . . 
H36F H 0.9875 0.6559 -0.0536 0.133 Uiso 1 1 calc R U . . . 
C1B C 0.1776(4) 0.6328(4) 0.2557(6) 0.053(2) Uani 1 1 d . . . . . 
C2B C 0.1239(4) 0.6712(4) 0.2202(6) 0.066(2) Uani 1 1 d . . . . . 
H2B H 0.0951 0.7004 0.2529 0.079 Uiso 1 1 calc R U . . . 
C3B C 0.1131(5) 0.6666(5) 0.1387(7) 0.081(3) Uani 1 1 d . . . . . 
H3B H 0.0764 0.6921 0.1143 0.097 Uiso 1 1 calc R U . . . 
C4B C 0.1551(6) 0.6253(5) 0.0919(7) 0.082(3) Uani 1 1 d . . . . . 
H4B H 0.1469 0.6225 0.0350 0.098 Uiso 1 1 calc R U . . . 
C5B C 0.2094(5) 0.5873(5) 0.1245(6) 0.070(3) Uani 1 1 d . . . . . 
H5B H 0.2392 0.5606 0.0904 0.084 Uiso 1 1 calc R U . . . 
C6B C 0.2193(4) 0.5892(4) 0.2096(5) 0.055(2) Uani 1 1 d . . . . . 
C7B C 0.2751(4) 0.5472(4) 0.2502(5) 0.0482(18) Uani 1 1 d . . . . . 
C8B C 0.2781(4) 0.5495(4) 0.3361(5) 0.0474(18) Uani 1 1 d . . . . . 
C9B C 0.3257(3) 0.5056(4) 0.3763(4) 0.0441(17) Uani 1 1 d . . . . . 
H9B H 0.3276 0.5065 0.4341 0.053 Uiso 1 1 calc R U . . . 
C10B C 0.3709(3) 0.4602(4) 0.3336(4) 0.0413(16) Uani 1 1 d . . . . . 
C11B C 0.3690(4) 0.4622(4) 0.2479(4) 0.0468(18) Uani 1 1 d . . . . . 
C12B C 0.3205(4) 0.5037(4) 0.2075(5) 0.052(2) Uani 1 1 d . . . . . 
H12B H 0.3182 0.5024 0.1498 0.062 Uiso 1 1 calc R U . . . 
C13B C 0.4200(4) 0.4175(4) 0.2035(4) 0.0452(17) Uani 1 1 d . . . . . 
C14B C 0.4273(4) 0.4194(5) 0.1202(5) 0.061(2) Uani 1 1 d . . . . . 
H14B H 0.3991 0.4506 0.0886 0.073 Uiso 1 1 calc R U . . . 
C15B C 0.4755(5) 0.3761(5) 0.0814(6) 0.067(2) Uani 1 1 d . . . . . 
H15B H 0.4801 0.3781 0.0239 0.080 Uiso 1 1 calc R U . . . 
C16B C 0.5159(5) 0.3311(5) 0.1264(6) 0.073(3) Uani 1 1 d . . . . . 
H16B H 0.5486 0.3019 0.0995 0.087 Uiso 1 1 calc R U . . . 
C17B C 0.5106(4) 0.3267(4) 0.2097(6) 0.064(2) Uani 1 1 d . . . . . 
H17B H 0.5392 0.2955 0.2406 0.076 Uiso 1 1 calc R U . . . 
C18B C 0.4613(4) 0.3699(4) 0.2470(5) 0.0470(19) Uani 1 1 d . . . . . 
C19B C 0.2299(4) 0.6141(4) 0.4765(5) 0.055(2) Uani 1 1 d . . . . . 
C20B C 0.2799(4) 0.6539(4) 0.5168(5) 0.052(2) Uani 1 1 d . . . . . 
C21B C 0.2770(4) 0.6666(5) 0.6002(5) 0.062(2) Uani 1 1 d . . . . . 
H21B H 0.3127 0.6929 0.6258 0.075 Uiso 1 1 calc R U . . . 
C22B C 0.2245(6) 0.6425(5) 0.6463(6) 0.070(2) Uani 1 1 d . . . . . 
C23B C 0.1748(5) 0.6052(5) 0.6094(6) 0.072(3) Uani 1 1 d . . . . . 
H23B H 0.1377 0.5887 0.6411 0.087 Uiso 1 1 calc R U . . . 
C24B C 0.1752(4) 0.5891(5) 0.5245(6) 0.068(2) Uani 1 1 d . . . . . 
C25B C 0.1182(5) 0.5463(6) 0.4830(7) 0.089(3) Uani 1 1 d . . . . . 
H25G H 0.0879 0.5805 0.4548 0.133 Uiso 1 1 calc R U . . . 
H25H H 0.0927 0.5192 0.5241 0.133 Uiso 1 1 calc R U . . . 
H25I H 0.1374 0.5120 0.4437 0.133 Uiso 1 1 calc R U . . . 
C26B C 0.3370(4) 0.6875(5) 0.4669(5) 0.066(2) Uani 1 1 d . . . . . 
H26G H 0.3701 0.7102 0.5037 0.098 Uiso 1 1 calc R U . . . 
H26H H 0.3184 0.7246 0.4301 0.098 Uiso 1 1 calc R U . . . 
H26I H 0.3592 0.6491 0.4351 0.098 Uiso 1 1 calc R U . . . 
C27B C 0.2179(6) 0.6571(6) 0.7355(6) 0.098(4) Uani 1 1 d . . . . . 
H27G H 0.1797 0.6903 0.7446 0.147 Uiso 1 1 calc R U . . . 
H27H H 0.2595 0.6798 0.7560 0.147 Uiso 1 1 calc R U . . . 
H27I H 0.2100 0.6110 0.7642 0.147 Uiso 1 1 calc R U . . . 
C28B C 0.4236(4) 0.3939(4) 0.4729(4) 0.0438(18) Uani 1 1 d . . . . . 
C29B C 0.4808(4) 0.4189(4) 0.5158(5) 0.0515(19) Uani 1 1 d . . . . . 
C30B C 0.4859(4) 0.4045(5) 0.5983(5) 0.063(2) Uani 1 1 d . . . . . 
H30B H 0.5251 0.4207 0.6266 0.076 Uiso 1 1 calc R U . . . 
C31B C 0.4373(5) 0.3682(5) 0.6411(5) 0.059(2) Uani 1 1 d . . . . . 
C32B C 0.3809(4) 0.3438(4) 0.5963(5) 0.055(2) Uani 1 1 d . . . . . 
H32B H 0.3464 0.3177 0.6240 0.065 Uiso 1 1 calc R U . . . 
C33B C 0.3734(4) 0.3559(4) 0.5146(5) 0.0476(18) Uani 1 1 d . . . . . 
C34B C 0.3148(4) 0.3247(5) 0.4688(5) 0.067(2) Uani 1 1 d . . . . . 
H34G H 0.2835 0.3015 0.5070 0.100 Uiso 1 1 calc R U . . . 
H34H H 0.3310 0.2882 0.4298 0.100 Uiso 1 1 calc R U . . . 
H34I H 0.2913 0.3640 0.4395 0.100 Uiso 1 1 calc R U . . . 
C35B C 0.5364(4) 0.4593(5) 0.4707(6) 0.073(3) Uani 1 1 d . . . . . 
H35G H 0.5548 0.4275 0.4281 0.110 Uiso 1 1 calc R U . . . 
H35H H 0.5725 0.4726 0.5090 0.110 Uiso 1 1 calc R U . . . 
H35I H 0.5178 0.5037 0.4458 0.110 Uiso 1 1 calc R U . . . 
C36B C 0.4449(6) 0.3501(6) 0.7294(6) 0.091(3) Uani 1 1 d . . . . . 
H36G H 0.4699 0.3041 0.7354 0.137 Uiso 1 1 calc R U . . . 
H36H H 0.4001 0.3449 0.7539 0.137 Uiso 1 1 calc R U . . . 
H36I H 0.4697 0.3895 0.7570 0.137 Uiso 1 1 calc R U . . . 
C1C C 0.0506(4) -0.1316(4) 0.2751(5) 0.0459(18) Uani 1 1 d . . . . . 
C2C C 0.0023(4) -0.1750(4) 0.2377(5) 0.0523(19) Uani 1 1 d . . . . . 
H2C H -0.0260 -0.2058 0.2694 0.063 Uiso 1 1 calc R U . . . 
C3C C -0.0045(4) -0.1732(4) 0.1547(5) 0.055(2) Uani 1 1 d . . . . . 
H3C H -0.0376 -0.2027 0.1284 0.066 Uiso 1 1 calc R U . . . 
C4C C 0.0368(4) -0.1285(4) 0.1095(5) 0.059(2) Uani 1 1 d . . . . . 
H4C H 0.0317 -0.1265 0.0520 0.071 Uiso 1 1 calc R U . . . 
C5C C 0.0859(4) -0.0864(4) 0.1477(4) 0.0497(18) Uani 1 1 d . . . . . 
H5C H 0.1140 -0.0558 0.1156 0.060 Uiso 1 1 calc R U . . . 
C6C C 0.0952(3) -0.0877(4) 0.2312(4) 0.0390(16) Uani 1 1 d . . . . . 
C7C C 0.1469(3) -0.0433(3) 0.2752(4) 0.0349(15) Uani 1 1 d . . . . . 
C8C C 0.1465(3) -0.0443(3) 0.3602(4) 0.0361(15) Uani 1 1 d . . . . . 
C9C C 0.1904(3) 0.0020(3) 0.4025(4) 0.0372(15) Uani 1 1 d . . . . . 
H9C H 0.1883 0.0040 0.4602 0.045 Uiso 1 1 calc R U . . . 
C10C C 0.2376(3) 0.0459(3) 0.3614(4) 0.0360(15) Uani 1 1 d . . . . . 
C11C C 0.2403(3) 0.0422(3) 0.2757(4) 0.0373(15) Uani 1 1 d . . . . . 
C12C C 0.1953(3) -0.0028(4) 0.2332(4) 0.0413(16) Uani 1 1 d . . . . . 
H12C H 0.1977 -0.0060 0.1756 0.050 Uiso 1 1 calc R U . . . 
C13C C 0.2922(3) 0.0852(4) 0.2343(4) 0.0396(16) Uani 1 1 d . . . . . 
C14C C 0.3043(3) 0.0821(4) 0.1507(4) 0.0458(17) Uani 1 1 d . . . . . 
H14C H 0.2785 0.0490 0.1185 0.055 Uiso 1 1 calc R U . . . 
C15C C 0.3526(4) 0.1254(4) 0.1126(5) 0.058(2) Uani 1 1 d . . . . . 
H15C H 0.3598 0.1218 0.0556 0.070 Uiso 1 1 calc R U . . . 
C16C C 0.3900(4) 0.1741(4) 0.1599(5) 0.0514(19) Uani 1 1 d . . . . . 
H16C H 0.4224 0.2051 0.1349 0.062 Uiso 1 1 calc R U . . . 
C17C C 0.3806(3) 0.1777(4) 0.2417(5) 0.0471(18) Uani 1 1 d . . . . . 
H17C H 0.4071 0.2105 0.2734 0.056 Uiso 1 1 calc R U . . . 
C18C C 0.3330(3) 0.1344(4) 0.2797(4) 0.0394(16) Uani 1 1 d . . . . . 
C19C C 0.0925(3) -0.1063(3) 0.4990(4) 0.0391(17) Uani 1 1 d . . . . . 
C20C C 0.1454(4) -0.1469(4) 0.5412(4) 0.0461(18) Uani 1 1 d . . . . . 
C21C C 0.1397(4) -0.1575(4) 0.6235(5) 0.055(2) Uani 1 1 d . . . . . 
H21C H 0.1746 -0.1836 0.6509 0.066 Uiso 1 1 calc R U . . . 
C22C C 0.0866(5) -0.1324(4) 0.6685(4) 0.056(2) Uani 1 1 d . . . . . 
C23C C 0.0364(5) -0.0933(4) 0.6276(5) 0.060(2) Uani 1 1 d . . . . . 
H23C H -0.0009 -0.0751 0.6575 0.072 Uiso 1 1 calc R U . . . 
C24C C 0.0391(4) -0.0803(4) 0.5463(5) 0.0499(18) Uani 1 1 d . . . . . 
C25C C -0.0155(4) -0.0368(5) 0.5030(5) 0.066(2) Uani 1 1 d . . . . . 
H25J H 0.0053 0.0025 0.4711 0.099 Uiso 1 1 calc R U . . . 
H25K H -0.0461 -0.0155 0.5432 0.099 Uiso 1 1 calc R U . . . 
H25L H -0.0411 -0.0691 0.4665 0.099 Uiso 1 1 calc R U . . . 
C26C C 0.2019(4) -0.1794(5) 0.4945(5) 0.060(2) Uani 1 1 d . . . . . 
H26J H 0.2367 -0.1972 0.5323 0.090 Uiso 1 1 calc R U . . . 
H26K H 0.2214 -0.1423 0.4587 0.090 Uiso 1 1 calc R U . . . 
H26L H 0.1849 -0.2203 0.4617 0.090 Uiso 1 1 calc R U . . . 
C27C C 0.0807(6) -0.1485(6) 0.7579(5) 0.089(3) Uani 1 1 d . . . . . 
H27J H 0.0713 -0.2006 0.7657 0.134 Uiso 1 1 calc R U . . . 
H27K H 0.0438 -0.1195 0.7809 0.134 Uiso 1 1 calc R U . . . 
H27L H 0.1232 -0.1357 0.7854 0.134 Uiso 1 1 calc R U . . . 
C28C C 0.2841(3) 0.1169(4) 0.5004(4) 0.0383(16) Uani 1 1 d . . . . . 
C29C C 0.3377(3) 0.0936(4) 0.5508(4) 0.0418(16) Uani 1 1 d . . . . . 
C30C C 0.3389(4) 0.1127(4) 0.6318(5) 0.058(2) Uani 1 1 d . . . . . 
H30C H 0.3759 0.0969 0.6645 0.069 Uiso 1 1 calc R U . . . 
C31C C 0.2879(4) 0.1542(4) 0.6680(5) 0.053(2) Uani 1 1 d . . . . . 
C32C C 0.2357(4) 0.1780(4) 0.6169(4) 0.0497(18) Uani 1 1 d . . . . . 
H32C H 0.2014 0.2083 0.6389 0.060 Uiso 1 1 calc R U . . . 
C33C C 0.2323(3) 0.1591(4) 0.5361(4) 0.0404(16) Uani 1 1 d . . . . . 
C34C C 0.1749(4) 0.1872(4) 0.4831(5) 0.057(2) Uani 1 1 d . . . . . 
H34J H 0.1422 0.2133 0.5169 0.085 Uiso 1 1 calc R U . . . 
H34K H 0.1525 0.1459 0.4562 0.085 Uiso 1 1 calc R U . . . 
H34L H 0.1929 0.2205 0.4418 0.085 Uiso 1 1 calc R U . . . 
C35C C 0.3936(4) 0.0478(4) 0.5148(5) 0.056(2) Uani 1 1 d . . . . . 
H35J H 0.3739 0.0062 0.4855 0.084 Uiso 1 1 calc R U . . . 
H35K H 0.4232 0.0299 0.5585 0.084 Uiso 1 1 calc R U . . . 
H35L H 0.4200 0.0777 0.4769 0.084 Uiso 1 1 calc R U . . . 
C36C C 0.2899(6) 0.1763(5) 0.7560(5) 0.079(3) Uani 1 1 d . . . . . 
H36J H 0.2663 0.1395 0.7887 0.118 Uiso 1 1 calc R U . . . 
H36K H 0.2676 0.2238 0.7624 0.118 Uiso 1 1 calc R U . . . 
H36L H 0.3370 0.1800 0.7744 0.118 Uiso 1 1 calc R U . . . 
O1 O 0.5456(3) 0.1546(3) 0.6453(3) 0.0459(12) Uani 1 1 d . . . . . 
O2 O 0.8154(2) -0.1296(3) 0.6268(3) 0.0508(13) Uani 1 1 d . . . . . 
O1A O 0.6989(2) 0.3592(3) 0.3816(3) 0.0467(12) Uani 1 1 d . . . . . 
O2A O 0.9537(2) 0.6573(2) 0.3573(3) 0.0440(12) Uani 1 1 d . . . . . 
O1B O 0.1836(3) 0.6396(3) 0.3383(4) 0.0625(15) Uani 1 1 d . . . . . 
O2B O 0.4598(3) 0.3642(3) 0.3316(3) 0.0531(13) Uani 1 1 d . . . . . 
O1C O 0.0537(2) -0.1368(3) 0.3587(3) 0.0492(13) Uani 1 1 d . . . . . 
O2C O 0.3270(2) 0.1417(3) 0.3617(3) 0.0454(12) Uani 1 1 d . . . . . 
  
  
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
  
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
B1 O1 1.368(9) . ? 
B1 C8 1.542(11) . ? 
B1 C19 1.577(11) . ? 
B2 O2 1.382(9) . ? 
B2 C10 1.544(11) . ? 
B2 C28 1.553(11) . ? 
B1A O1A 1.379(10) . ? 
B1A C19A 1.544(11) . ? 
B1A C8A 1.549(10) . ? 
B2A O2A 1.376(9) . ? 
B2A C28A 1.532(11) . ? 
B2A C10A 1.551(11) . ? 
B1B O1B 1.391(10) . ? 
B1B C19B 1.539(12) . ? 
B1B C8B 1.541(11) . ? 
B2B O2B 1.380(9) . ? 
B2B C10B 1.540(11) . ? 
B2B C28B 1.563(11) . ? 
B1C O1C 1.373(9) . ? 
B1C C19C 1.547(10) . ? 
B1C C8C 1.553(9) . ? 
B2C O2C 1.385(8) . ? 
B2C C10C 1.531(10) . ? 
B2C C28C 1.556(10) . ? 
C1 C2 1.374(10) . ? 
C1 C6 1.375(10) . ? 
C1 O1 1.377(8) . ? 
C2 C3 1.354(10) . ? 
C2 H2 0.9500 . ? 
C3 C4 1.368(11) . ? 
C3 H3 0.9500 . ? 
C4 C5 1.369(10) . ? 
C4 H4 0.9500 . ? 
C5 C6 1.401(10) . ? 
C5 H5 0.9500 . ? 
C6 C7 1.497(9) . ? 
C7 C8 1.394(9) . ? 
C7 C12 1.420(10) . ? 
C8 C9 1.395(9) . ? 
C9 C10 1.396(10) . ? 
C9 H9 0.9500 . ? 
C10 C11 1.426(10) . ? 
C11 C12 1.360(10) . ? 
C11 C13 1.487(10) . ? 
C12 H12 0.9500 . ? 
C13 C18 1.400(11) . ? 
C13 C14 1.402(10) . ? 
C14 C15 1.393(11) . ? 
C14 H14 0.9500 . ? 
C15 C16 1.369(12) . ? 
C15 H15 0.9500 . ? 
C16 C17 1.372(11) . ? 
C16 H16 0.9500 . ? 
C17 C18 1.380(10) . ? 
C17 H17 0.9500 . ? 
C18 O2 1.374(9) . ? 
C19 C20 1.387(10) . ? 
C19 C24 1.394(10) . ? 
C20 C21 1.385(10) . ? 
C20 C26 1.543(10) . ? 
C21 C22 1.393(11) . ? 
C21 H21 0.9500 . ? 
C22 C23 1.397(11) . ? 
C22 C27 1.490(11) . ? 
C23 C24 1.380(10) . ? 
C23 H23 0.9500 . ? 
C24 C25 1.509(11) . ? 
C25 H25A 0.9800 . ? 
C25 H25B 0.9800 . ? 
C25 H25C 0.9800 . ? 
C26 H26A 0.9800 . ? 
C26 H26B 0.9800 . ? 
C26 H26C 0.9800 . ? 
C27 H27A 0.9800 . ? 
C27 H27B 0.9800 . ? 
C27 H27C 0.9800 . ? 
C28 C33 1.399(11) . ? 
C28 C29 1.411(10) . ? 
C29 C30 1.397(11) . ? 
C29 C35 1.521(11) . ? 
C30 C31 1.368(13) . ? 
C30 H30 0.9500 . ? 
C31 C32 1.363(14) . ? 
C31 C36 1.507(12) . ? 
C32 C33 1.400(12) . ? 
C32 H32 0.9500 . ? 
C33 C34 1.535(13) . ? 
C34 H34A 0.9800 . ? 
C34 H34B 0.9800 . ? 
C34 H34C 0.9800 . ? 
C35 H35A 0.9800 . ? 
C35 H35B 0.9800 . ? 
C35 H35C 0.9800 . ? 
C36 H36A 0.9800 . ? 
C36 H36B 0.9800 . ? 
C36 H36C 0.9800 . ? 
C1A O1A 1.373(8) . ? 
C1A C6A 1.389(10) . ? 
C1A C2A 1.401(10) . ? 
C2A C3A 1.367(10) . ? 
C2A H2A 0.9500 . ? 
C3A C4A 1.390(11) . ? 
C3A H3A 0.9500 . ? 
C4A C5A 1.351(10) . ? 
C4A H4A 0.9500 . ? 
C5A C6A 1.401(9) . ? 
C5A H5A 0.9500 . ? 
C6A C7A 1.480(9) . ? 
C7A C8A 1.396(9) . ? 
C7A C12A 1.416(9) . ? 
C8A C9A 1.385(9) . ? 
C9A C10A 1.403(9) . ? 
C9A H9A 0.9500 . ? 
C10A C11A 1.421(9) . ? 
C11A C12A 1.391(9) . ? 
C11A C13A 1.472(9) . ? 
C12A H12A 0.9500 . ? 
C13A C14A 1.385(10) . ? 
C13A C18A 1.411(10) . ? 
C14A C15A 1.386(10) . ? 
C14A H14A 0.9500 . ? 
C15A C16A 1.401(11) . ? 
C15A H15A 0.9500 . ? 
C16A C17A 1.352(11) . ? 
C16A H16A 0.9500 . ? 
C17A C18A 1.400(9) . ? 
C17A H17A 0.9500 . ? 
C18A O2A 1.370(8) . ? 
C19A C20A 1.401(11) . ? 
C19A C24A 1.417(11) . ? 
C20A C21A 1.405(11) . ? 
C20A C26A 1.477(12) . ? 
C21A C22A 1.399(13) . ? 
C21A H21A 0.9500 . ? 
C22A C23A 1.373(13) . ? 
C22A C27A 1.512(12) . ? 
C23A C24A 1.386(11) . ? 
C23A H23A 0.9500 . ? 
C24A C25A 1.532(11) . ? 
C25A H25D 0.9800 . ? 
C25A H25E 0.9800 . ? 
C25A H25F 0.9800 . ? 
C26A H26D 0.9800 . ? 
C26A H26E 0.9800 . ? 
C26A H26F 0.9800 . ? 
C27A H27D 0.9800 . ? 
C27A H27E 0.9800 . ? 
C27A H27F 0.9800 . ? 
C28A C33A 1.388(10) . ? 
C28A C29A 1.420(10) . ? 
C29A C30A 1.367(11) . ? 
C29A C35A 1.483(11) . ? 
C30A C31A 1.405(12) . ? 
C30A H30A 0.9500 . ? 
C31A C32A 1.376(11) . ? 
C31A C36A 1.523(11) . ? 
C32A C33A 1.390(10) . ? 
C32A H32A 0.9500 . ? 
C33A C34A 1.545(10) . ? 
C34A H34D 0.9800 . ? 
C34A H34E 0.9800 . ? 
C34A H34F 0.9800 . ? 
C35A H35D 0.9800 . ? 
C35A H35E 0.9800 . ? 
C35A H35F 0.9800 . ? 
C36A H36D 0.9800 . ? 
C36A H36E 0.9800 . ? 
C36A H36F 0.9800 . ? 
C1B O1B 1.366(10) . ? 
C1B C6B 1.378(11) . ? 
C1B C2B 1.397(11) . ? 
C2B C3B 1.356(13) . ? 
C2B H2B 0.9500 . ? 
C3B C4B 1.363(14) . ? 
C3B H3B 0.9500 . ? 
C4B C5B 1.382(12) . ? 
C4B H4B 0.9500 . ? 
C5B C6B 1.411(11) . ? 
C5B H5B 0.9500 . ? 
C6B C7B 1.497(10) . ? 
C7B C12B 1.390(10) . ? 
C7B C8B 1.413(10) . ? 
C8B C9B 1.401(9) . ? 
C9B C10B 1.409(9) . ? 
C9B H9B 0.9500 . ? 
C10B C11B 1.409(9) . ? 
C11B C12B 1.389(10) . ? 
C11B C13B 1.490(10) . ? 
C12B H12B 0.9500 . ? 
C13B C14B 1.377(10) . ? 
C13B C18B 1.390(11) . ? 
C14B C15B 1.396(11) . ? 
C14B H14B 0.9500 . ? 
C15B C16B 1.362(13) . ? 
C15B H15B 0.9500 . ? 
C16B C17B 1.375(12) . ? 
C16B H16B 0.9500 . ? 
C17B C18B 1.399(10) . ? 
C17B H17B 0.9500 . ? 
C18B O2B 1.393(9) . ? 
C19B C20B 1.391(11) . ? 
C19B C24B 1.418(11) . ? 
C20B C21B 1.392(11) . ? 
C20B C26B 1.528(11) . ? 
C21B C22B 1.361(13) . ? 
C21B H21B 0.9500 . ? 
C22B C23B 1.339(13) . ? 
C22B C27B 1.495(13) . ? 
C23B C24B 1.425(13) . ? 
C23B H23B 0.9500 . ? 
C24B C25B 1.529(13) . ? 
C25B H25G 0.9800 . ? 
C25B H25H 0.9800 . ? 
C25B H25I 0.9800 . ? 
C26B H26G 0.9800 . ? 
C26B H26H 0.9800 . ? 
C26B H26I 0.9800 . ? 
C27B H27G 0.9800 . ? 
C27B H27H 0.9800 . ? 
C27B H27I 0.9800 . ? 
C28B C33B 1.395(10) . ? 
C28B C29B 1.405(10) . ? 
C29B C30B 1.383(11) . ? 
C29B C35B 1.521(11) . ? 
C30B C31B 1.366(12) . ? 
C30B H30B 0.9500 . ? 
C31B C32B 1.406(12) . ? 
C31B C36B 1.495(12) . ? 
C32B C33B 1.367(10) . ? 
C32B H32B 0.9500 . ? 
C33B C34B 1.491(11) . ? 
C34B H34G 0.9800 . ? 
C34B H34H 0.9800 . ? 
C34B H34I 0.9800 . ? 
C35B H35G 0.9800 . ? 
C35B H35H 0.9800 . ? 
C35B H35I 0.9800 . ? 
C36B H36G 0.9800 . ? 
C36B H36H 0.9800 . ? 
C36B H36I 0.9800 . ? 
C1C O1C 1.379(9) . ? 
C1C C2C 1.383(10) . ? 
C1C C6C 1.396(10) . ? 
C2C C3C 1.371(10) . ? 
C2C H2C 0.9500 . ? 
C3C C4C 1.376(11) . ? 
C3C H3C 0.9500 . ? 
C4C C5C 1.386(10) . ? 
C4C H4C 0.9500 . ? 
C5C C6C 1.384(9) . ? 
C5C H5C 0.9500 . ? 
C6C C7C 1.487(9) . ? 
C7C C8C 1.396(8) . ? 
C7C C12C 1.396(9) . ? 
C8C C9C 1.395(9) . ? 
C9C C10C 1.407(9) . ? 
C9C H9C 0.9500 . ? 
C10C C11C 1.411(9) . ? 
C11C C12C 1.396(9) . ? 
C11C C13C 1.464(9) . ? 
C12C H12C 0.9500 . ? 
C13C C14C 1.396(9) . ? 
C13C C18C 1.417(9) . ? 
C14C C15C 1.391(9) . ? 
C14C H14C 0.9500 . ? 
C15C C16C 1.393(11) . ? 
C15C H15C 0.9500 . ? 
C16C C17C 1.360(10) . ? 
C16C H16C 0.9500 . ? 
C17C C18C 1.380(9) . ? 
C17C H17C 0.9500 . ? 
C18C O2C 1.360(8) . ? 
C19C C24C 1.397(10) . ? 
C19C C20C 1.456(10) . ? 
C20C C21C 1.372(10) . ? 
C20C C26C 1.482(10) . ? 
C21C C22C 1.367(11) . ? 
C21C H21C 0.9500 . ? 
C22C C23C 1.392(12) . ? 
C22C C27C 1.502(11) . ? 
C23C C24C 1.358(11) . ? 
C23C H23C 0.9500 . ? 
C24C C25C 1.516(11) . ? 
C25C H25J 0.9800 . ? 
C25C H25K 0.9800 . ? 
C25C H25L 0.9800 . ? 
C26C H26J 0.9800 . ? 
C26C H26K 0.9800 . ? 
C26C H26L 0.9800 . ? 
C27C H27J 0.9800 . ? 
C27C H27K 0.9800 . ? 
C27C H27L 0.9800 . ? 
C28C C29C 1.408(9) . ? 
C28C C33C 1.413(9) . ? 
C29C C30C 1.375(10) . ? 
C29C C35C 1.510(10) . ? 
C30C C31C 1.397(11) . ? 
C30C H30C 0.9500 . ? 
C31C C32C 1.396(11) . ? 
C31C C36C 1.501(10) . ? 
C32C C33C 1.373(10) . ? 
C32C H32C 0.9500 . ? 
C33C C34C 1.517(10) . ? 
C34C H34J 0.9800 . ? 
C34C H34K 0.9800 . ? 
C34C H34L 0.9800 . ? 
C35C H35J 0.9800 . ? 
C35C H35K 0.9800 . ? 
C35C H35L 0.9800 . ? 
C36C H36J 0.9800 . ? 
C36C H36K 0.9800 . ? 
C36C H36L 0.9800 . ? 
  
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
O1 B1 C8 118.2(7) . . ? 
O1 B1 C19 115.2(7) . . ? 
C8 B1 C19 126.6(6) . . ? 
O2 B2 C10 117.7(7) . . ? 
O2 B2 C28 116.1(7) . . ? 
C10 B2 C28 126.2(6) . . ? 
O1A B1A C19A 116.7(6) . . ? 
O1A B1A C8A 116.6(7) . . ? 
C19A B1A C8A 126.7(7) . . ? 
O2A B2A C28A 116.6(7) . . ? 
O2A B2A C10A 116.6(7) . . ? 
C28A B2A C10A 126.9(7) . . ? 
O1B B1B C19B 116.1(7) . . ? 
O1B B1B C8B 116.2(8) . . ? 
C19B B1B C8B 127.7(7) . . ? 
O2B B2B C10B 116.5(7) . . ? 
O2B B2B C28B 115.8(7) . . ? 
C10B B2B C28B 127.7(6) . . ? 
O1C B1C C19C 116.7(6) . . ? 
O1C B1C C8C 116.9(6) . . ? 
C19C B1C C8C 126.3(6) . . ? 
O2C B2C C10C 117.0(6) . . ? 
O2C B2C C28C 114.7(6) . . ? 
C10C B2C C28C 128.3(6) . . ? 
C2 C1 C6 121.2(7) . . ? 
C2 C1 O1 116.1(6) . . ? 
C6 C1 O1 122.6(6) . . ? 
C3 C2 C1 120.2(7) . . ? 
C3 C2 H2 119.9 . . ? 
C1 C2 H2 119.9 . . ? 
C2 C3 C4 120.3(7) . . ? 
C2 C3 H3 119.8 . . ? 
C4 C3 H3 119.8 . . ? 
C3 C4 C5 120.1(7) . . ? 
C3 C4 H4 119.9 . . ? 
C5 C4 H4 119.9 . . ? 
C4 C5 C6 120.6(7) . . ? 
C4 C5 H5 119.7 . . ? 
C6 C5 H5 119.7 . . ? 
C1 C6 C5 117.7(7) . . ? 
C1 C6 C7 119.6(7) . . ? 
C5 C6 C7 122.8(7) . . ? 
C8 C7 C12 119.5(6) . . ? 
C8 C7 C6 118.4(6) . . ? 
C12 C7 C6 122.0(6) . . ? 
C7 C8 C9 118.5(6) . . ? 
C7 C8 B1 118.8(6) . . ? 
C9 C8 B1 122.6(6) . . ? 
C8 C9 C10 122.8(7) . . ? 
C8 C9 H9 118.6 . . ? 
C10 C9 H9 118.6 . . ? 
C9 C10 C11 117.5(7) . . ? 
C9 C10 B2 122.9(7) . . ? 
C11 C10 B2 119.5(6) . . ? 
C12 C11 C10 120.4(7) . . ? 
C12 C11 C13 122.2(7) . . ? 
C10 C11 C13 117.3(6) . . ? 
C11 C12 C7 121.1(6) . . ? 
C11 C12 H12 119.4 . . ? 
C7 C12 H12 119.4 . . ? 
C18 C13 C14 117.0(7) . . ? 
C18 C13 C11 120.4(7) . . ? 
C14 C13 C11 122.5(7) . . ? 
C15 C14 C13 121.3(8) . . ? 
C15 C14 H14 119.3 . . ? 
C13 C14 H14 119.3 . . ? 
C16 C15 C14 119.4(8) . . ? 
C16 C15 H15 120.3 . . ? 
C14 C15 H15 120.3 . . ? 
C15 C16 C17 120.8(8) . . ? 
C15 C16 H16 119.6 . . ? 
C17 C16 H16 119.6 . . ? 
C16 C17 C18 120.0(8) . . ? 
C16 C17 H17 120.0 . . ? 
C18 C17 H17 120.0 . . ? 
O2 C18 C17 116.3(7) . . ? 
O2 C18 C13 122.3(7) . . ? 
C17 C18 C13 121.4(8) . . ? 
C20 C19 C24 118.2(7) . . ? 
C20 C19 B1 121.2(7) . . ? 
C24 C19 B1 120.6(6) . . ? 
C21 C20 C19 121.0(7) . . ? 
C21 C20 C26 119.7(7) . . ? 
C19 C20 C26 119.3(7) . . ? 
C20 C21 C22 121.6(7) . . ? 
C20 C21 H21 119.2 . . ? 
C22 C21 H21 119.2 . . ? 
C21 C22 C23 116.6(7) . . ? 
C21 C22 C27 121.7(7) . . ? 
C23 C22 C27 121.8(8) . . ? 
C24 C23 C22 122.4(8) . . ? 
C24 C23 H23 118.8 . . ? 
C22 C23 H23 118.8 . . ? 
C23 C24 C19 120.3(7) . . ? 
C23 C24 C25 118.9(7) . . ? 
C19 C24 C25 120.8(7) . . ? 
C24 C25 H25A 109.5 . . ? 
C24 C25 H25B 109.5 . . ? 
H25A C25 H25B 109.5 . . ? 
C24 C25 H25C 109.5 . . ? 
H25A C25 H25C 109.5 . . ? 
H25B C25 H25C 109.5 . . ? 
C20 C26 H26A 109.5 . . ? 
C20 C26 H26B 109.5 . . ? 
H26A C26 H26B 109.5 . . ? 
C20 C26 H26C 109.5 . . ? 
H26A C26 H26C 109.5 . . ? 
H26B C26 H26C 109.5 . . ? 
C22 C27 H27A 109.5 . . ? 
C22 C27 H27B 109.5 . . ? 
H27A C27 H27B 109.5 . . ? 
C22 C27 H27C 109.5 . . ? 
H27A C27 H27C 109.5 . . ? 
H27B C27 H27C 109.5 . . ? 
C33 C28 C29 118.0(7) . . ? 
C33 C28 B2 122.2(7) . . ? 
C29 C28 B2 119.8(7) . . ? 
C30 C29 C28 119.4(8) . . ? 
C30 C29 C35 120.2(8) . . ? 
C28 C29 C35 120.4(7) . . ? 
C31 C30 C29 122.8(9) . . ? 
C31 C30 H30 118.6 . . ? 
C29 C30 H30 118.6 . . ? 
C32 C31 C30 117.5(8) . . ? 
C32 C31 C36 121.3(10) . . ? 
C30 C31 C36 121.2(10) . . ? 
C31 C32 C33 122.7(9) . . ? 
C31 C32 H32 118.7 . . ? 
C33 C32 H32 118.7 . . ? 
C28 C33 C32 119.7(9) . . ? 
C28 C33 C34 119.0(8) . . ? 
C32 C33 C34 121.3(9) . . ? 
C33 C34 H34A 109.5 . . ? 
C33 C34 H34B 109.5 . . ? 
H34A C34 H34B 109.5 . . ? 
C33 C34 H34C 109.5 . . ? 
H34A C34 H34C 109.5 . . ? 
H34B C34 H34C 109.5 . . ? 
C29 C35 H35A 109.5 . . ? 
C29 C35 H35B 109.5 . . ? 
H35A C35 H35B 109.5 . . ? 
C29 C35 H35C 109.5 . . ? 
H35A C35 H35C 109.5 . . ? 
H35B C35 H35C 109.5 . . ? 
C31 C36 H36A 109.5 . . ? 
C31 C36 H36B 109.5 . . ? 
H36A C36 H36B 109.5 . . ? 
C31 C36 H36C 109.5 . . ? 
H36A C36 H36C 109.5 . . ? 
H36B C36 H36C 109.5 . . ? 
O1A C1A C6A 123.0(6) . . ? 
O1A C1A C2A 115.7(7) . . ? 
C6A C1A C2A 121.3(7) . . ? 
C3A C2A C1A 119.8(8) . . ? 
C3A C2A H2A 120.1 . . ? 
C1A C2A H2A 120.1 . . ? 
C2A C3A C4A 119.4(7) . . ? 
C2A C3A H3A 120.3 . . ? 
C4A C3A H3A 120.3 . . ? 
C5A C4A C3A 120.6(8) . . ? 
C5A C4A H4A 119.7 . . ? 
C3A C4A H4A 119.7 . . ? 
C4A C5A C6A 122.0(7) . . ? 
C4A C5A H5A 119.0 . . ? 
C6A C5A H5A 119.0 . . ? 
C1A C6A C5A 116.8(6) . . ? 
C1A C6A C7A 119.3(6) . . ? 
C5A C6A C7A 123.9(6) . . ? 
C8A C7A C12A 120.2(6) . . ? 
C8A C7A C6A 118.3(6) . . ? 
C12A C7A C6A 121.5(6) . . ? 
C9A C8A C7A 118.6(6) . . ? 
C9A C8A B1A 121.4(6) . . ? 
C7A C8A B1A 120.0(6) . . ? 
C8A C9A C10A 123.1(6) . . ? 
C8A C9A H9A 118.4 . . ? 
C10A C9A H9A 118.4 . . ? 
C9A C10A C11A 117.5(6) . . ? 
C9A C10A B2A 122.7(7) . . ? 
C11A C10A B2A 119.8(6) . . ? 
C12A C11A C10A 120.3(6) . . ? 
C12A C11A C13A 121.6(6) . . ? 
C10A C11A C13A 118.1(6) . . ? 
C11A C12A C7A 120.2(7) . . ? 
C11A C12A H12A 119.9 . . ? 
C7A C12A H12A 119.9 . . ? 
C14A C13A C18A 116.3(6) . . ? 
C14A C13A C11A 124.2(7) . . ? 
C18A C13A C11A 119.4(6) . . ? 
C13A C14A C15A 123.1(8) . . ? 
C13A C14A H14A 118.4 . . ? 
C15A C14A H14A 118.4 . . ? 
C14A C15A C16A 117.9(8) . . ? 
C14A C15A H15A 121.0 . . ? 
C16A C15A H15A 121.0 . . ? 
C17A C16A C15A 121.7(7) . . ? 
C17A C16A H16A 119.2 . . ? 
C15A C16A H16A 119.2 . . ? 
C16A C17A C18A 119.2(7) . . ? 
C16A C17A H17A 120.4 . . ? 
C18A C17A H17A 120.4 . . ? 
O2A C18A C17A 115.8(7) . . ? 
O2A C18A C13A 122.4(6) . . ? 
C17A C18A C13A 121.7(7) . . ? 
C20A C19A C24A 118.7(7) . . ? 
C20A C19A B1A 121.0(7) . . ? 
C24A C19A B1A 120.3(7) . . ? 
C19A C20A C21A 120.5(8) . . ? 
C19A C20A C26A 119.0(7) . . ? 
C21A C20A C26A 120.5(8) . . ? 
C22A C21A C20A 120.7(9) . . ? 
C22A C21A H21A 119.6 . . ? 
C20A C21A H21A 119.6 . . ? 
C23A C22A C21A 117.6(8) . . ? 
C23A C22A C27A 121.7(10) . . ? 
C21A C22A C27A 120.7(11) . . ? 
C22A C23A C24A 123.8(9) . . ? 
C22A C23A H23A 118.1 . . ? 
C24A C23A H23A 118.1 . . ? 
C23A C24A C19A 118.7(8) . . ? 
C23A C24A C25A 121.9(8) . . ? 
C19A C24A C25A 119.4(7) . . ? 
C24A C25A H25D 109.5 . . ? 
C24A C25A H25E 109.5 . . ? 
H25D C25A H25E 109.5 . . ? 
C24A C25A H25F 109.5 . . ? 
H25D C25A H25F 109.5 . . ? 
H25E C25A H25F 109.5 . . ? 
C20A C26A H26D 109.5 . . ? 
C20A C26A H26E 109.5 . . ? 
H26D C26A H26E 109.5 . . ? 
C20A C26A H26F 109.5 . . ? 
H26D C26A H26F 109.5 . . ? 
H26E C26A H26F 109.5 . . ? 
C22A C27A H27D 109.5 . . ? 
C22A C27A H27E 109.5 . . ? 
H27D C27A H27E 109.5 . . ? 
C22A C27A H27F 109.5 . . ? 
H27D C27A H27F 109.5 . . ? 
H27E C27A H27F 109.5 . . ? 
C33A C28A C29A 117.0(7) . . ? 
C33A C28A B2A 123.9(7) . . ? 
C29A C28A B2A 119.0(7) . . ? 
C30A C29A C28A 119.7(8) . . ? 
C30A C29A C35A 120.4(8) . . ? 
C28A C29A C35A 119.9(7) . . ? 
C29A C30A C31A 123.5(8) . . ? 
C29A C30A H30A 118.2 . . ? 
C31A C30A H30A 118.2 . . ? 
C32A C31A C30A 115.8(7) . . ? 
C32A C31A C36A 121.1(9) . . ? 
C30A C31A C36A 123.0(9) . . ? 
C31A C32A C33A 122.1(8) . . ? 
C31A C32A H32A 118.9 . . ? 
C33A C32A H32A 118.9 . . ? 
C28A C33A C32A 121.6(7) . . ? 
C28A C33A C34A 118.8(7) . . ? 
C32A C33A C34A 119.6(8) . . ? 
C33A C34A H34D 109.5 . . ? 
C33A C34A H34E 109.5 . . ? 
H34D C34A H34E 109.5 . . ? 
C33A C34A H34F 109.5 . . ? 
H34D C34A H34F 109.5 . . ? 
H34E C34A H34F 109.5 . . ? 
C29A C35A H35D 109.5 . . ? 
C29A C35A H35E 109.5 . . ? 
H35D C35A H35E 109.5 . . ? 
C29A C35A H35F 109.5 . . ? 
H35D C35A H35F 109.5 . . ? 
H35E C35A H35F 109.5 . . ? 
C31A C36A H36D 109.5 . . ? 
C31A C36A H36E 109.5 . . ? 
H36D C36A H36E 109.5 . . ? 
C31A C36A H36F 109.5 . . ? 
H36D C36A H36F 109.5 . . ? 
H36E C36A H36F 109.5 . . ? 
O1B C1B C6B 123.3(7) . . ? 
O1B C1B C2B 115.5(8) . . ? 
C6B C1B C2B 121.2(9) . . ? 
C3B C2B C1B 119.7(10) . . ? 
C3B C2B H2B 120.1 . . ? 
C1B C2B H2B 120.1 . . ? 
C2B C3B C4B 119.8(9) . . ? 
C2B C3B H3B 120.1 . . ? 
C4B C3B H3B 120.1 . . ? 
C3B C4B C5B 122.3(10) . . ? 
C3B C4B H4B 118.9 . . ? 
C5B C4B H4B 118.9 . . ? 
C4B C5B C6B 118.4(10) . . ? 
C4B C5B H5B 120.8 . . ? 
C6B C5B H5B 120.8 . . ? 
C1B C6B C5B 118.5(8) . . ? 
C1B C6B C7B 119.7(7) . . ? 
C5B C6B C7B 121.8(8) . . ? 
C12B C7B C8B 119.9(7) . . ? 
C12B C7B C6B 123.0(7) . . ? 
C8B C7B C6B 117.0(7) . . ? 
C9B C8B C7B 118.5(7) . . ? 
C9B C8B B1B 121.0(7) . . ? 
C7B C8B B1B 120.5(7) . . ? 
C8B C9B C10B 122.0(7) . . ? 
C8B C9B H9B 119.0 . . ? 
C10B C9B H9B 119.0 . . ? 
C11B C10B C9B 118.0(6) . . ? 
C11B C10B B2B 120.9(6) . . ? 
C9B C10B B2B 121.1(6) . . ? 
C12B C11B C10B 120.3(7) . . ? 
C12B C11B C13B 122.2(7) . . ? 
C10B C11B C13B 117.4(7) . . ? 
C11B C12B C7B 121.2(7) . . ? 
C11B C12B H12B 119.4 . . ? 
C7B C12B H12B 119.4 . . ? 
C14B C13B C18B 117.5(7) . . ? 
C14B C13B C11B 123.2(7) . . ? 
C18B C13B C11B 119.2(7) . . ? 
C13B C14B C15B 121.1(9) . . ? 
C13B C14B H14B 119.5 . . ? 
C15B C14B H14B 119.5 . . ? 
C16B C15B C14B 119.6(9) . . ? 
C16B C15B H15B 120.2 . . ? 
C14B C15B H15B 120.2 . . ? 
C15B C16B C17B 121.8(9) . . ? 
C15B C16B H16B 119.1 . . ? 
C17B C16B H16B 119.1 . . ? 
C16B C17B C18B 117.5(9) . . ? 
C16B C17B H17B 121.3 . . ? 
C18B C17B H17B 121.3 . . ? 
C13B C18B O2B 123.0(6) . . ? 
C13B C18B C17B 122.5(7) . . ? 
O2B C18B C17B 114.4(7) . . ? 
C20B C19B C24B 116.5(8) . . ? 
C20B C19B B1B 122.5(7) . . ? 
C24B C19B B1B 120.9(8) . . ? 
C19B C20B C21B 121.5(8) . . ? 
C19B C20B C26B 118.7(7) . . ? 
C21B C20B C26B 119.7(8) . . ? 
C22B C21B C20B 122.0(9) . . ? 
C22B C21B H21B 119.0 . . ? 
C20B C21B H21B 119.0 . . ? 
C23B C22B C21B 118.2(9) . . ? 
C23B C22B C27B 117.8(10) . . ? 
C21B C22B C27B 124.0(11) . . ? 
C22B C23B C24B 122.6(9) . . ? 
C22B C23B H23B 118.7 . . ? 
C24B C23B H23B 118.7 . . ? 
C19B C24B C23B 119.2(9) . . ? 
C19B C24B C25B 118.7(9) . . ? 
C23B C24B C25B 122.2(9) . . ? 
C24B C25B H25G 109.5 . . ? 
C24B C25B H25H 109.5 . . ? 
H25G C25B H25H 109.5 . . ? 
C24B C25B H25I 109.5 . . ? 
H25G C25B H25I 109.5 . . ? 
H25H C25B H25I 109.5 . . ? 
C20B C26B H26G 109.5 . . ? 
C20B C26B H26H 109.5 . . ? 
H26G C26B H26H 109.5 . . ? 
C20B C26B H26I 109.5 . . ? 
H26G C26B H26I 109.5 . . ? 
H26H C26B H26I 109.5 . . ? 
C22B C27B H27G 109.5 . . ? 
C22B C27B H27H 109.5 . . ? 
H27G C27B H27H 109.5 . . ? 
C22B C27B H27I 109.5 . . ? 
H27G C27B H27I 109.5 . . ? 
H27H C27B H27I 109.5 . . ? 
C33B C28B C29B 119.3(7) . . ? 
C33B C28B B2B 120.8(7) . . ? 
C29B C28B B2B 119.9(7) . . ? 
C30B C29B C28B 118.9(8) . . ? 
C30B C29B C35B 121.4(8) . . ? 
C28B C29B C35B 119.7(7) . . ? 
C31B C30B C29B 123.4(8) . . ? 
C31B C30B H30B 118.3 . . ? 
C29B C30B H30B 118.3 . . ? 
C30B C31B C32B 116.3(7) . . ? 
C30B C31B C36B 122.7(9) . . ? 
C32B C31B C36B 120.8(9) . . ? 
C33B C32B C31B 122.9(8) . . ? 
C33B C32B H32B 118.5 . . ? 
C31B C32B H32B 118.5 . . ? 
C32B C33B C28B 119.3(7) . . ? 
C32B C33B C34B 120.9(7) . . ? 
C28B C33B C34B 119.7(7) . . ? 
C33B C34B H34G 109.5 . . ? 
C33B C34B H34H 109.5 . . ? 
H34G C34B H34H 109.5 . . ? 
C33B C34B H34I 109.5 . . ? 
H34G C34B H34I 109.5 . . ? 
H34H C34B H34I 109.5 . . ? 
C29B C35B H35G 109.5 . . ? 
C29B C35B H35H 109.5 . . ? 
H35G C35B H35H 109.5 . . ? 
C29B C35B H35I 109.5 . . ? 
H35G C35B H35I 109.5 . . ? 
H35H C35B H35I 109.5 . . ? 
C31B C36B H36G 109.5 . . ? 
C31B C36B H36H 109.5 . . ? 
H36G C36B H36H 109.5 . . ? 
C31B C36B H36I 109.5 . . ? 
H36G C36B H36I 109.5 . . ? 
H36H C36B H36I 109.5 . . ? 
O1C C1C C2C 115.4(7) . . ? 
O1C C1C C6C 122.0(6) . . ? 
C2C C1C C6C 122.6(7) . . ? 
C3C C2C C1C 119.4(8) . . ? 
C3C C2C H2C 120.3 . . ? 
C1C C2C H2C 120.3 . . ? 
C2C C3C C4C 119.8(7) . . ? 
C2C C3C H3C 120.1 . . ? 
C4C C3C H3C 120.1 . . ? 
C3C C4C C5C 120.1(7) . . ? 
C3C C4C H4C 119.9 . . ? 
C5C C4C H4C 119.9 . . ? 
C6C C5C C4C 121.9(7) . . ? 
C6C C5C H5C 119.0 . . ? 
C4C C5C H5C 119.0 . . ? 
C5C C6C C1C 116.1(6) . . ? 
C5C C6C C7C 124.0(6) . . ? 
C1C C6C C7C 119.8(6) . . ? 
C8C C7C C12C 120.6(6) . . ? 
C8C C7C C6C 118.0(6) . . ? 
C12C C7C C6C 121.4(6) . . ? 
C9C C8C C7C 118.9(6) . . ? 
C9C C8C B1C 121.2(6) . . ? 
C7C C8C B1C 119.8(6) . . ? 
C8C C9C C10C 121.3(6) . . ? 
C8C C9C H9C 119.3 . . ? 
C10C C9C H9C 119.3 . . ? 
C9C C10C C11C 118.7(6) . . ? 
C9C C10C B2C 121.2(6) . . ? 
C11C C10C B2C 119.9(6) . . ? 
C12C C11C C10C 119.9(6) . . ? 
C12C C11C C13C 122.1(6) . . ? 
C10C C11C C13C 118.0(6) . . ? 
C11C C12C C7C 120.2(6) . . ? 
C11C C12C H12C 119.9 . . ? 
C7C C12C H12C 119.9 . . ? 
C14C C13C C18C 116.3(6) . . ? 
C14C C13C C11C 124.0(6) . . ? 
C18C C13C C11C 119.7(6) . . ? 
C15C C14C C13C 122.7(7) . . ? 
C15C C14C H14C 118.6 . . ? 
C13C C14C H14C 118.6 . . ? 
C14C C15C C16C 118.5(7) . . ? 
C14C C15C H15C 120.7 . . ? 
C16C C15C H15C 120.7 . . ? 
C17C C16C C15C 120.4(7) . . ? 
C17C C16C H16C 119.8 . . ? 
C15C C16C H16C 119.8 . . ? 
C16C C17C C18C 121.1(7) . . ? 
C16C C17C H17C 119.4 . . ? 
C18C C17C H17C 119.4 . . ? 
O2C C18C C17C 117.1(6) . . ? 
O2C C18C C13C 122.0(6) . . ? 
C17C C18C C13C 120.9(6) . . ? 
C24C C19C C20C 116.9(7) . . ? 
C24C C19C B1C 123.0(7) . . ? 
C20C C19C B1C 120.1(6) . . ? 
C21C C20C C19C 118.5(7) . . ? 
C21C C20C C26C 121.4(7) . . ? 
C19C C20C C26C 120.0(7) . . ? 
C22C C21C C20C 123.7(8) . . ? 
C22C C21C H21C 118.2 . . ? 
C20C C21C H21C 118.2 . . ? 
C21C C22C C23C 117.3(7) . . ? 
C21C C22C C27C 121.8(9) . . ? 
C23C C22C C27C 120.9(9) . . ? 
C24C C23C C22C 122.2(8) . . ? 
C24C C23C H23C 118.9 . . ? 
C22C C23C H23C 118.9 . . ? 
C23C C24C C19C 121.4(8) . . ? 
C23C C24C C25C 121.5(8) . . ? 
C19C C24C C25C 117.1(7) . . ? 
C24C C25C H25J 109.5 . . ? 
C24C C25C H25K 109.5 . . ? 
H25J C25C H25K 109.5 . . ? 
C24C C25C H25L 109.5 . . ? 
H25J C25C H25L 109.5 . . ? 
H25K C25C H25L 109.5 . . ? 
C20C C26C H26J 109.5 . . ? 
C20C C26C H26K 109.5 . . ? 
H26J C26C H26K 109.5 . . ? 
C20C C26C H26L 109.5 . . ? 
H26J C26C H26L 109.5 . . ? 
H26K C26C H26L 109.5 . . ? 
C22C C27C H27J 109.5 . . ? 
C22C C27C H27K 109.5 . . ? 
H27J C27C H27K 109.5 . . ? 
C22C C27C H27L 109.5 . . ? 
H27J C27C H27L 109.5 . . ? 
H27K C27C H27L 109.5 . . ? 
C29C C28C C33C 117.7(6) . . ? 
C29C C28C B2C 121.8(6) . . ? 
C33C C28C B2C 120.4(6) . . ? 
C30C C29C C28C 120.0(7) . . ? 
C30C C29C C35C 120.8(7) . . ? 
C28C C29C C35C 119.2(6) . . ? 
C29C C30C C31C 122.8(7) . . ? 
C29C C30C H30C 118.6 . . ? 
C31C C30C H30C 118.6 . . ? 
C32C C31C C30C 116.5(7) . . ? 
C32C C31C C36C 120.6(7) . . ? 
C30C C31C C36C 122.9(8) . . ? 
C33C C32C C31C 122.3(7) . . ? 
C33C C32C H32C 118.8 . . ? 
C31C C32C H32C 118.8 . . ? 
C32C C33C C28C 120.5(7) . . ? 
C32C C33C C34C 120.2(6) . . ? 
C28C C33C C34C 119.2(6) . . ? 
C33C C34C H34J 109.5 . . ? 
C33C C34C H34K 109.5 . . ? 
H34J C34C H34K 109.5 . . ? 
C33C C34C H34L 109.5 . . ? 
H34J C34C H34L 109.5 . . ? 
H34K C34C H34L 109.5 . . ? 
C29C C35C H35J 109.5 . . ? 
C29C C35C H35K 109.5 . . ? 
H35J C35C H35K 109.5 . . ? 
C29C C35C H35L 109.5 . . ? 
H35J C35C H35L 109.5 . . ? 
H35K C35C H35L 109.5 . . ? 
C31C C36C H36J 109.5 . . ? 
C31C C36C H36K 109.5 . . ? 
H36J C36C H36K 109.5 . . ? 
C31C C36C H36L 109.5 . . ? 
H36J C36C H36L 109.5 . . ? 
H36K C36C H36L 109.5 . . ? 
B1 O1 C1 122.3(6) . . ? 
C18 O2 B2 122.7(6) . . ? 
C1A O1A B1A 122.7(6) . . ? 
C18A O2A B2A 123.4(6) . . ? 
C1B O1B B1B 123.0(7) . . ? 
B2B O2B C18B 122.5(6) . . ? 
B1C O1C C1C 123.1(6) . . ? 
C18C O2C B2C 123.0(6) . . ? 
  
loop_ 
 _geom_torsion_atom_site_label_1 
 _geom_torsion_atom_site_label_2 
 _geom_torsion_atom_site_label_3 
 _geom_torsion_atom_site_label_4 
 _geom_torsion 
 _geom_torsion_site_symmetry_1 
 _geom_torsion_site_symmetry_2 
 _geom_torsion_site_symmetry_3 
 _geom_torsion_site_symmetry_4 
 _geom_torsion_publ_flag 
C6 C1 C2 C3 -0.1(12) . . . . ? 
O1 C1 C2 C3 -177.4(7) . . . . ? 
C1 C2 C3 C4 -0.2(12) . . . . ? 
C2 C3 C4 C5 -0.2(12) . . . . ? 
C3 C4 C5 C6 0.8(12) . . . . ? 
C2 C1 C6 C5 0.8(11) . . . . ? 
O1 C1 C6 C5 177.8(6) . . . . ? 
C2 C1 C6 C7 179.5(7) . . . . ? 
O1 C1 C6 C7 -3.4(10) . . . . ? 
C4 C5 C6 C1 -1.1(11) . . . . ? 
C4 C5 C6 C7 -179.8(7) . . . . ? 
C1 C6 C7 C8 1.8(10) . . . . ? 
C5 C6 C7 C8 -179.6(6) . . . . ? 
C1 C6 C7 C12 -177.8(6) . . . . ? 
C5 C6 C7 C12 0.8(11) . . . . ? 
C12 C7 C8 C9 -0.7(10) . . . . ? 
C6 C7 C8 C9 179.6(6) . . . . ? 
C12 C7 C8 B1 -179.3(6) . . . . ? 
C6 C7 C8 B1 1.1(10) . . . . ? 
O1 B1 C8 C7 -2.5(10) . . . . ? 
C19 B1 C8 C7 175.1(7) . . . . ? 
O1 B1 C8 C9 179.0(7) . . . . ? 
C19 B1 C8 C9 -3.3(11) . . . . ? 
C7 C8 C9 C10 0.4(11) . . . . ? 
B1 C8 C9 C10 178.9(7) . . . . ? 
C8 C9 C10 C11 -0.9(11) . . . . ? 
C8 C9 C10 B2 177.6(7) . . . . ? 
O2 B2 C10 C9 -178.4(7) . . . . ? 
C28 B2 C10 C9 3.5(12) . . . . ? 
O2 B2 C10 C11 0.0(11) . . . . ? 
C28 B2 C10 C11 -178.1(7) . . . . ? 
C9 C10 C11 C12 1.7(11) . . . . ? 
B2 C10 C11 C12 -176.8(7) . . . . ? 
C9 C10 C11 C13 -179.9(6) . . . . ? 
B2 C10 C11 C13 1.6(10) . . . . ? 
C10 C11 C12 C7 -2.1(11) . . . . ? 
C13 C11 C12 C7 179.6(6) . . . . ? 
C8 C7 C12 C11 1.6(11) . . . . ? 
C6 C7 C12 C11 -178.7(7) . . . . ? 
C12 C11 C13 C18 177.2(7) . . . . ? 
C10 C11 C13 C18 -1.1(10) . . . . ? 
C12 C11 C13 C14 -4.2(12) . . . . ? 
C10 C11 C13 C14 177.5(7) . . . . ? 
C18 C13 C14 C15 -0.6(13) . . . . ? 
C11 C13 C14 C15 -179.2(8) . . . . ? 
C13 C14 C15 C16 -1.0(14) . . . . ? 
C14 C15 C16 C17 2.1(15) . . . . ? 
C15 C16 C17 C18 -1.6(14) . . . . ? 
C16 C17 C18 O2 -179.2(8) . . . . ? 
C16 C17 C18 C13 0.0(13) . . . . ? 
C14 C13 C18 O2 -179.8(7) . . . . ? 
C11 C13 C18 O2 -1.1(11) . . . . ? 
C14 C13 C18 C17 1.0(12) . . . . ? 
C11 C13 C18 C17 179.7(7) . . . . ? 
O1 B1 C19 C20 95.3(8) . . . . ? 
C8 B1 C19 C20 -82.4(10) . . . . ? 
O1 B1 C19 C24 -83.0(9) . . . . ? 
C8 B1 C19 C24 99.3(9) . . . . ? 
C24 C19 C20 C21 0.8(10) . . . . ? 
B1 C19 C20 C21 -177.5(7) . . . . ? 
C24 C19 C20 C26 178.4(7) . . . . ? 
B1 C19 C20 C26 0.1(10) . . . . ? 
C19 C20 C21 C22 -1.5(11) . . . . ? 
C26 C20 C21 C22 -179.2(8) . . . . ? 
C20 C21 C22 C23 1.4(12) . . . . ? 
C20 C21 C22 C27 -178.9(7) . . . . ? 
C21 C22 C23 C24 -0.6(13) . . . . ? 
C27 C22 C23 C24 179.7(8) . . . . ? 
C22 C23 C24 C19 -0.1(13) . . . . ? 
C22 C23 C24 C25 178.9(9) . . . . ? 
C20 C19 C24 C23 0.0(11) . . . . ? 
B1 C19 C24 C23 178.3(7) . . . . ? 
C20 C19 C24 C25 -179.0(8) . . . . ? 
B1 C19 C24 C25 -0.7(12) . . . . ? 
O2 B2 C28 C33 79.8(9) . . . . ? 
C10 B2 C28 C33 -102.1(9) . . . . ? 
O2 B2 C28 C29 -97.1(8) . . . . ? 
C10 B2 C28 C29 81.0(10) . . . . ? 
C33 C28 C29 C30 0.0(10) . . . . ? 
B2 C28 C29 C30 177.0(7) . . . . ? 
C33 C28 C29 C35 -178.2(7) . . . . ? 
B2 C28 C29 C35 -1.2(10) . . . . ? 
C28 C29 C30 C31 0.9(12) . . . . ? 
C35 C29 C30 C31 179.2(8) . . . . ? 
C29 C30 C31 C32 -1.6(13) . . . . ? 
C29 C30 C31 C36 178.4(8) . . . . ? 
C30 C31 C32 C33 1.4(14) . . . . ? 
C36 C31 C32 C33 -178.6(9) . . . . ? 
C29 C28 C33 C32 -0.2(12) . . . . ? 
B2 C28 C33 C32 -177.1(8) . . . . ? 
C29 C28 C33 C34 -178.0(7) . . . . ? 
B2 C28 C33 C34 5.0(12) . . . . ? 
C31 C32 C33 C28 -0.6(14) . . . . ? 
C31 C32 C33 C34 177.3(9) . . . . ? 
O1A C1A C2A C3A -178.8(7) . . . . ? 
C6A C1A C2A C3A -1.3(11) . . . . ? 
C1A C2A C3A C4A 1.0(12) . . . . ? 
C2A C3A C4A C5A 0.4(12) . . . . ? 
C3A C4A C5A C6A -1.5(11) . . . . ? 
O1A C1A C6A C5A 177.5(6) . . . . ? 
C2A C1A C6A C5A 0.2(10) . . . . ? 
O1A C1A C6A C7A -1.2(10) . . . . ? 
C2A C1A C6A C7A -178.5(6) . . . . ? 
C4A C5A C6A C1A 1.2(10) . . . . ? 
C4A C5A C6A C7A 179.9(6) . . . . ? 
C1A C6A C7A C8A 2.7(9) . . . . ? 
C5A C6A C7A C8A -175.9(6) . . . . ? 
C1A C6A C7A C12A -176.1(6) . . . . ? 
C5A C6A C7A C12A 5.3(10) . . . . ? 
C12A C7A C8A C9A -2.8(10) . . . . ? 
C6A C7A C8A C9A 178.4(6) . . . . ? 
C12A C7A C8A B1A 175.8(6) . . . . ? 
C6A C7A C8A B1A -3.0(9) . . . . ? 
O1A B1A C8A C9A -179.6(6) . . . . ? 
C19A B1A C8A C9A -0.4(11) . . . . ? 
O1A B1A C8A C7A 1.8(10) . . . . ? 
C19A B1A C8A C7A -178.9(7) . . . . ? 
C7A C8A C9A C10A 2.8(10) . . . . ? 
B1A C8A C9A C10A -175.7(6) . . . . ? 
C8A C9A C10A C11A -1.7(10) . . . . ? 
C8A C9A C10A B2A 179.5(6) . . . . ? 
O2A B2A C10A C9A 177.4(6) . . . . ? 
C28A B2A C10A C9A -1.9(11) . . . . ? 
O2A B2A C10A C11A -1.4(10) . . . . ? 
C28A B2A C10A C11A 179.3(7) . . . . ? 
C9A C10A C11A C12A 0.5(10) . . . . ? 
B2A C10A C11A C12A 179.4(6) . . . . ? 
C9A C10A C11A C13A 178.5(6) . . . . ? 
B2A C10A C11A C13A -2.7(10) . . . . ? 
C10A C11A C12A C7A -0.6(10) . . . . ? 
C13A C11A C12A C7A -178.5(6) . . . . ? 
C8A C7A C12A C11A 1.7(10) . . . . ? 
C6A C7A C12A C11A -179.5(6) . . . . ? 
C12A C11A C13A C14A 2.2(11) . . . . ? 
C10A C11A C13A C14A -175.8(6) . . . . ? 
C12A C11A C13A C18A -179.0(6) . . . . ? 
C10A C11A C13A C18A 3.0(9) . . . . ? 
C18A C13A C14A C15A 0.9(11) . . . . ? 
C11A C13A C14A C15A 179.8(7) . . . . ? 
C13A C14A C15A C16A 0.1(11) . . . . ? 
C14A C15A C16A C17A -0.2(11) . . . . ? 
C15A C16A C17A C18A -0.7(12) . . . . ? 
C16A C17A C18A O2A -179.7(6) . . . . ? 
C16A C17A C18A C13A 1.9(11) . . . . ? 
C14A C13A C18A O2A 179.7(6) . . . . ? 
C11A C13A C18A O2A 0.8(10) . . . . ? 
C14A C13A C18A C17A -1.9(10) . . . . ? 
C11A C13A C18A C17A 179.2(6) . . . . ? 
O1A B1A C19A C20A -94.7(8) . . . . ? 
C8A B1A C19A C20A 86.1(9) . . . . ? 
O1A B1A C19A C24A 82.9(8) . . . . ? 
C8A B1A C19A C24A -96.3(9) . . . . ? 
C24A C19A C20A C21A 0.6(10) . . . . ? 
B1A C19A C20A C21A 178.2(7) . . . . ? 
C24A C19A C20A C26A -179.5(7) . . . . ? 
B1A C19A C20A C26A -1.9(10) . . . . ? 
C19A C20A C21A C22A -0.1(12) . . . . ? 
C26A C20A C21A C22A 180.0(8) . . . . ? 
C20A C21A C22A C23A 0.1(12) . . . . ? 
C20A C21A C22A C27A -179.7(8) . . . . ? 
C21A C22A C23A C24A -0.6(12) . . . . ? 
C27A C22A C23A C24A 179.2(8) . . . . ? 
C22A C23A C24A C19A 1.1(12) . . . . ? 
C22A C23A C24A C25A -177.5(7) . . . . ? 
C20A C19A C24A C23A -1.0(10) . . . . ? 
B1A C19A C24A C23A -178.6(7) . . . . ? 
C20A C19A C24A C25A 177.6(6) . . . . ? 
B1A C19A C24A C25A 0.0(10) . . . . ? 
O2A B2A C28A C33A -83.8(9) . . . . ? 
C10A B2A C28A C33A 95.5(9) . . . . ? 
O2A B2A C28A C29A 93.0(8) . . . . ? 
C10A B2A C28A C29A -87.6(9) . . . . ? 
C33A C28A C29A C30A -0.1(10) . . . . ? 
B2A C28A C29A C30A -177.2(7) . . . . ? 
C33A C28A C29A C35A -179.8(7) . . . . ? 
B2A C28A C29A C35A 3.1(10) . . . . ? 
C28A C29A C30A C31A 2.8(12) . . . . ? 
C35A C29A C30A C31A -177.5(8) . . . . ? 
C29A C30A C31A C32A -4.9(11) . . . . ? 
C29A C30A C31A C36A 178.5(7) . . . . ? 
C30A C31A C32A C33A 4.5(11) . . . . ? 
C36A C31A C32A C33A -178.9(7) . . . . ? 
C29A C28A C33A C32A -0.2(10) . . . . ? 
B2A C28A C33A C32A 176.7(7) . . . . ? 
C29A C28A C33A C34A -178.3(6) . . . . ? 
B2A C28A C33A C34A -1.4(10) . . . . ? 
C31A C32A C33A C28A -2.1(12) . . . . ? 
C31A C32A C33A C34A 175.9(7) . . . . ? 
O1B C1B C2B C3B -178.7(7) . . . . ? 
C6B C1B C2B C3B -1.0(12) . . . . ? 
C1B C2B C3B C4B -0.8(13) . . . . ? 
C2B C3B C4B C5B -0.2(13) . . . . ? 
C3B C4B C5B C6B 2.8(12) . . . . ? 
O1B C1B C6B C5B -178.8(7) . . . . ? 
C2B C1B C6B C5B 3.6(11) . . . . ? 
O1B C1B C6B C7B -0.7(10) . . . . ? 
C2B C1B C6B C7B -178.3(6) . . . . ? 
C4B C5B C6B C1B -4.5(11) . . . . ? 
C4B C5B C6B C7B 177.5(7) . . . . ? 
C1B C6B C7B C12B -178.1(6) . . . . ? 
C5B C6B C7B C12B -0.1(10) . . . . ? 
C1B C6B C7B C8B 5.5(10) . . . . ? 
C5B C6B C7B C8B -176.4(7) . . . . ? 
C12B C7B C8B C9B -2.2(10) . . . . ? 
C6B C7B C8B C9B 174.3(6) . . . . ? 
C12B C7B C8B B1B 176.3(6) . . . . ? 
C6B C7B C8B B1B -7.3(10) . . . . ? 
O1B B1B C8B C9B -177.2(7) . . . . ? 
C19B B1B C8B C9B 2.3(12) . . . . ? 
O1B B1B C8B C7B 4.4(10) . . . . ? 
C19B B1B C8B C7B -176.1(8) . . . . ? 
C7B C8B C9B C10B 0.7(11) . . . . ? 
B1B C8B C9B C10B -177.7(6) . . . . ? 
C8B C9B C10B C11B 2.7(10) . . . . ? 
C8B C9B C10B B2B -173.9(6) . . . . ? 
O2B B2B C10B C11B 2.9(10) . . . . ? 
C28B B2B C10B C11B -176.2(7) . . . . ? 
O2B B2B C10B C9B 179.4(6) . . . . ? 
C28B B2B C10B C9B 0.3(11) . . . . ? 
C9B C10B C11B C12B -4.8(10) . . . . ? 
B2B C10B C11B C12B 171.8(6) . . . . ? 
C9B C10B C11B C13B 176.2(6) . . . . ? 
B2B C10B C11B C13B -7.2(9) . . . . ? 
C10B C11B C12B C7B 3.5(10) . . . . ? 
C13B C11B C12B C7B -177.5(6) . . . . ? 
C8B C7B C12B C11B 0.1(10) . . . . ? 
C6B C7B C12B C11B -176.2(6) . . . . ? 
C12B C11B C13B C14B 6.6(10) . . . . ? 
C10B C11B C13B C14B -174.4(6) . . . . ? 
C12B C11B C13B C18B -171.6(6) . . . . ? 
C10B C11B C13B C18B 7.3(9) . . . . ? 
C18B C13B C14B C15B -1.3(11) . . . . ? 
C11B C13B C14B C15B -179.6(6) . . . . ? 
C13B C14B C15B C16B 0.2(12) . . . . ? 
C14B C15B C16B C17B 0.2(13) . . . . ? 
C15B C16B C17B C18B 0.6(12) . . . . ? 
C14B C13B C18B O2B 178.5(6) . . . . ? 
C11B C13B C18B O2B -3.1(10) . . . . ? 
C14B C13B C18B C17B 2.1(10) . . . . ? 
C11B C13B C18B C17B -179.5(6) . . . . ? 
C16B C17B C18B C13B -1.8(11) . . . . ? 
C16B C17B C18B O2B -178.5(6) . . . . ? 
O1B B1B C19B C20B -107.6(8) . . . . ? 
C8B B1B C19B C20B 72.9(11) . . . . ? 
O1B B1B C19B C24B 68.9(9) . . . . ? 
C8B B1B C19B C24B -110.6(9) . . . . ? 
C24B C19B C20B C21B 1.7(11) . . . . ? 
B1B C19B C20B C21B 178.4(7) . . . . ? 
C24B C19B C20B C26B -175.0(7) . . . . ? 
B1B C19B C20B C26B 1.7(11) . . . . ? 
C19B C20B C21B C22B -1.7(12) . . . . ? 
C26B C20B C21B C22B 175.0(8) . . . . ? 
C20B C21B C22B C23B 0.4(12) . . . . ? 
C20B C21B C22B C27B -177.6(8) . . . . ? 
C21B C22B C23B C24B 0.8(13) . . . . ? 
C27B C22B C23B C24B 178.9(7) . . . . ? 
C20B C19B C24B C23B -0.6(11) . . . . ? 
B1B C19B C24B C23B -177.3(7) . . . . ? 
C20B C19B C24B C25B 178.9(7) . . . . ? 
B1B C19B C24B C25B 2.1(11) . . . . ? 
C22B C23B C24B C19B -0.7(13) . . . . ? 
C22B C23B C24B C25B 179.9(8) . . . . ? 
O2B B2B C28B C33B -105.3(8) . . . . ? 
C10B B2B C28B C33B 73.8(10) . . . . ? 
O2B B2B C28B C29B 72.6(9) . . . . ? 
C10B B2B C28B C29B -108.3(9) . . . . ? 
C33B C28B C29B C30B 0.4(10) . . . . ? 
B2B C28B C29B C30B -177.5(7) . . . . ? 
C33B C28B C29B C35B 178.9(7) . . . . ? 
B2B C28B C29B C35B 1.0(10) . . . . ? 
C28B C29B C30B C31B -1.3(12) . . . . ? 
C35B C29B C30B C31B -179.7(8) . . . . ? 
C29B C30B C31B C32B 1.4(12) . . . . ? 
C29B C30B C31B C36B 177.2(8) . . . . ? 
C30B C31B C32B C33B -0.8(11) . . . . ? 
C36B C31B C32B C33B -176.7(8) . . . . ? 
C31B C32B C33B C28B 0.1(11) . . . . ? 
C31B C32B C33B C34B 176.0(7) . . . . ? 
C29B C28B C33B C32B 0.1(10) . . . . ? 
B2B C28B C33B C32B 178.0(7) . . . . ? 
C29B C28B C33B C34B -175.8(7) . . . . ? 
B2B C28B C33B C34B 2.1(10) . . . . ? 
O1C C1C C2C C3C 179.8(7) . . . . ? 
C6C C1C C2C C3C -2.6(12) . . . . ? 
C1C C2C C3C C4C 0.1(12) . . . . ? 
C2C C3C C4C C5C 1.1(12) . . . . ? 
C3C C4C C5C C6C 0.1(12) . . . . ? 
C4C C5C C6C C1C -2.4(11) . . . . ? 
C4C C5C C6C C7C -179.7(7) . . . . ? 
O1C C1C C6C C5C -178.9(6) . . . . ? 
C2C C1C C6C C5C 3.7(10) . . . . ? 
O1C C1C C6C C7C -1.5(10) . . . . ? 
C2C C1C C6C C7C -178.9(7) . . . . ? 
C5C C6C C7C C8C 173.7(6) . . . . ? 
C1C C6C C7C C8C -3.4(9) . . . . ? 
C5C C6C C7C C12C -7.5(10) . . . . ? 
C1C C6C C7C C12C 175.4(6) . . . . ? 
C12C C7C C8C C9C 7.0(9) . . . . ? 
C6C C7C C8C C9C -174.2(6) . . . . ? 
C12C C7C C8C B1C -174.7(6) . . . . ? 
C6C C7C C8C B1C 4.1(9) . . . . ? 
O1C B1C C8C C9C 178.1(6) . . . . ? 
C19C B1C C8C C9C -6.1(10) . . . . ? 
O1C B1C C8C C7C -0.2(9) . . . . ? 
C19C B1C C8C C7C 175.6(6) . . . . ? 
C7C C8C C9C C10C -4.0(9) . . . . ? 
B1C C8C C9C C10C 177.7(6) . . . . ? 
C8C C9C C10C C11C -0.4(9) . . . . ? 
C8C C9C C10C B2C 176.1(6) . . . . ? 
O2C B2C C10C C9C -179.2(6) . . . . ? 
C28C B2C C10C C9C -1.1(10) . . . . ? 
O2C B2C C10C C11C -2.7(9) . . . . ? 
C28C B2C C10C C11C 175.4(6) . . . . ? 
C9C C10C C11C C12C 1.8(9) . . . . ? 
B2C C10C C11C C12C -174.7(6) . . . . ? 
C9C C10C C11C C13C -176.7(5) . . . . ? 
B2C C10C C11C C13C 6.8(9) . . . . ? 
C10C C11C C12C C7C 1.1(9) . . . . ? 
C13C C11C C12C C7C 179.6(6) . . . . ? 
C8C C7C C12C C11C -5.6(9) . . . . ? 
C6C C7C C12C C11C 175.6(6) . . . . ? 
C12C C11C C13C C14C -4.0(10) . . . . ? 
C10C C11C C13C C14C 174.5(6) . . . . ? 
C12C C11C C13C C18C 175.0(6) . . . . ? 
C10C C11C C13C C18C -6.5(9) . . . . ? 
C18C C13C C14C C15C -1.2(10) . . . . ? 
C11C C13C C14C C15C 177.8(6) . . . . ? 
C13C C14C C15C C16C -0.4(11) . . . . ? 
C14C C15C C16C C17C 1.6(11) . . . . ? 
C15C C16C C17C C18C -1.2(11) . . . . ? 
C16C C17C C18C O2C -179.9(6) . . . . ? 
C16C C17C C18C C13C -0.4(10) . . . . ? 
C14C C13C C18C O2C -178.9(6) . . . . ? 
C11C C13C C18C O2C 2.0(10) . . . . ? 
C14C C13C C18C C17C 1.6(10) . . . . ? 
C11C C13C C18C C17C -177.4(6) . . . . ? 
O1C B1C C19C C24C -74.3(9) . . . . ? 
C8C B1C C19C C24C 110.0(8) . . . . ? 
O1C B1C C19C C20C 104.6(8) . . . . ? 
C8C B1C C19C C20C -71.2(9) . . . . ? 
C24C C19C C20C C21C 0.4(9) . . . . ? 
B1C C19C C20C C21C -178.6(6) . . . . ? 
C24C C19C C20C C26C 176.9(6) . . . . ? 
B1C C19C C20C C26C -2.0(10) . . . . ? 
C19C C20C C21C C22C 0.6(11) . . . . ? 
C26C C20C C21C C22C -175.9(7) . . . . ? 
C20C C21C C22C C23C -0.9(11) . . . . ? 
C20C C21C C22C C27C 176.9(7) . . . . ? 
C21C C22C C23C C24C 0.3(12) . . . . ? 
C27C C22C C23C C24C -177.5(7) . . . . ? 
C22C C23C C24C C19C 0.6(12) . . . . ? 
C22C C23C C24C C25C -179.2(7) . . . . ? 
C20C C19C C24C C23C -0.9(10) . . . . ? 
B1C C19C C24C C23C 178.0(7) . . . . ? 
C20C C19C C24C C25C 178.8(6) . . . . ? 
B1C C19C C24C C25C -2.3(10) . . . . ? 
O2C B2C C28C C29C -74.0(8) . . . . ? 
C10C B2C C28C C29C 107.8(8) . . . . ? 
O2C B2C C28C C33C 103.1(7) . . . . ? 
C10C B2C C28C C33C -75.1(9) . . . . ? 
C33C C28C C29C C30C -0.6(10) . . . . ? 
B2C C28C C29C C30C 176.6(6) . . . . ? 
C33C C28C C29C C35C 179.5(6) . . . . ? 
B2C C28C C29C C35C -3.3(10) . . . . ? 
C28C C29C C30C C31C 0.9(11) . . . . ? 
C35C C29C C30C C31C -179.2(7) . . . . ? 
C29C C30C C31C C32C -2.0(11) . . . . ? 
C29C C30C C31C C36C -178.7(8) . . . . ? 
C30C C31C C32C C33C 3.0(11) . . . . ? 
C36C C31C C32C C33C 179.8(7) . . . . ? 
C31C C32C C33C C28C -2.9(11) . . . . ? 
C31C C32C C33C C34C -179.3(7) . . . . ? 
C29C C28C C33C C32C 1.6(10) . . . . ? 
B2C C28C C33C C32C -175.7(6) . . . . ? 
C29C C28C C33C C34C 178.1(6) . . . . ? 
B2C C28C C33C C34C 0.8(9) . . . . ? 
C8 B1 O1 C1 1.0(10) . . . . ? 
C19 B1 O1 C1 -176.9(6) . . . . ? 
C2 C1 O1 B1 179.2(6) . . . . ? 
C6 C1 O1 B1 2.0(11) . . . . ? 
C17 C18 O2 B2 -177.9(7) . . . . ? 
C13 C18 O2 B2 2.9(11) . . . . ? 
C10 B2 O2 C18 -2.3(10) . . . . ? 
C28 B2 O2 C18 176.0(6) . . . . ? 
C6A C1A O1A B1A 0.0(11) . . . . ? 
C2A C1A O1A B1A 177.5(6) . . . . ? 
C19A B1A O1A C1A -179.6(6) . . . . ? 
C8A B1A O1A C1A -0.3(10) . . . . ? 
C17A C18A O2A B2A 176.2(6) . . . . ? 
C13A C18A O2A B2A -5.4(10) . . . . ? 
C28A B2A O2A C18A -175.2(6) . . . . ? 
C10A B2A O2A C18A 5.5(10) . . . . ? 
C6B C1B O1B B1B -2.5(11) . . . . ? 
C2B C1B O1B B1B 175.2(7) . . . . ? 
C19B B1B O1B C1B -178.9(7) . . . . ? 
C8B B1B O1B C1B 0.7(10) . . . . ? 
C10B B2B O2B C18B 1.6(9) . . . . ? 
C28B B2B O2B C18B -179.1(6) . . . . ? 
C13B C18B O2B B2B -1.5(10) . . . . ? 
C17B C18B O2B B2B 175.2(6) . . . . ? 
C19C B1C O1C C1C 178.9(6) . . . . ? 
C8C B1C O1C C1C -4.9(10) . . . . ? 
C2C C1C O1C B1C -176.5(6) . . . . ? 
C6C C1C O1C B1C 5.9(11) . . . . ? 
C17C C18C O2C B2C -178.2(6) . . . . ? 
C13C C18C O2C B2C 2.4(10) . . . . ? 
C10C B2C O2C C18C -2.0(9) . . . . ? 
C28C B2C O2C C18C 179.6(6) . . . . ? 
  
_refine_diff_density_max    0.203 
_refine_diff_density_min   -0.216 
_refine_diff_density_rms    0.047 
  
_shelxl_version_number 2013-4 
  
  
  
