  
data_mo_161221b_0m 
  
_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 
 'C80 H69 Cl4 N12 O19' 
_chemical_formula_weight          1644.27 
  
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0033   0.0016 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'N'  'N'   0.0061   0.0033 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0106   0.0060 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Cl'  'Cl'   0.1484   0.1585 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
  
_space_group_crystal_system       triclinic 
_space_group_IT_number            2 
_space_group_name_H-M_alt         'P -1' 
_space_group_name_Hall            '-P 1' 
  
_shelx_space_group_comment 
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
; 
  
loop_ 
 _space_group_symop_operation_xyz 
 'x, y, z' 
 '-x, -y, -z' 
  
_cell_length_a                    10.464(2) 
_cell_length_b                    15.367(3) 
_cell_length_c                    26.131(6) 
_cell_angle_alpha                 73.790(4) 
_cell_angle_beta                  88.028(4) 
_cell_angle_gamma                 72.853(4) 
_cell_volume                      3850.0(15) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     296(2) 
_cell_measurement_reflns_used     2122 
_cell_measurement_theta_min       2.38 
_cell_measurement_theta_max       20.94 
  
_exptl_crystal_description        ? 
_exptl_crystal_colour             ? 
_exptl_crystal_density_meas       0 
_exptl_crystal_density_method     ? 
_exptl_crystal_density_diffrn     1.418 
_exptl_crystal_F_000              1706 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max           ? 
_exptl_crystal_size_mid           ? 
_exptl_crystal_size_min           ? 
_exptl_absorpt_coefficient_mu     0.235 
_shelx_estimated_absorpt_T_min    ? 
_shelx_estimated_absorpt_T_max    ? 
_exptl_absorpt_correction_type    none 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    ? 
_exptl_absorpt_special_details    ? 
_diffrn_ambient_temperature       296(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             22205 
_diffrn_reflns_av_unetI/netI      0.1552 
_diffrn_reflns_av_R_equivalents   0.0714 
_diffrn_reflns_limit_h_min        -12 
_diffrn_reflns_limit_h_max        12 
_diffrn_reflns_limit_k_min        -18 
_diffrn_reflns_limit_k_max        18 
_diffrn_reflns_limit_l_min        -31 
_diffrn_reflns_limit_l_max        30 
_diffrn_reflns_theta_min          1.846 
_diffrn_reflns_theta_max          25.000 
_diffrn_reflns_theta_full         25.000 
_diffrn_measured_fraction_theta_max   0.989 
_diffrn_measured_fraction_theta_full  0.989 
_diffrn_reflns_Laue_measured_fraction_max    0.989 
_diffrn_reflns_Laue_measured_fraction_full   0.989 
_diffrn_reflns_point_group_measured_fraction_max   0.989 
_diffrn_reflns_point_group_measured_fraction_full  0.989 
_reflns_number_total              13415 
_reflns_number_gt                 6264 
_reflns_threshold_expression      'I > 2σ(I)' 
_reflns_Friedel_coverage          0.000 
_reflns_Friedel_fraction_max      . 
_reflns_Friedel_fraction_full     . 
  
_reflns_special_details 
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
; 
  
_computing_data_collection        'Bruker APEX2' 
_computing_cell_refinement        'Bruker SAINT' 
_computing_data_reduction         'Bruker SAINT' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)' 
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
_refine_special_details           ? 
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      ? 
_atom_sites_solution_secondary    ? 
_atom_sites_solution_hydrogens    mixed 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        . 
_refine_ls_number_reflns          13415 
_refine_ls_number_parameters      1036 
_refine_ls_number_restraints      110 
_refine_ls_R_factor_all           0.2070 
_refine_ls_R_factor_gt            0.1077 
_refine_ls_wR_factor_ref          0.3755 
_refine_ls_wR_factor_gt           0.2869 
_refine_ls_goodness_of_fit_ref    1.089 
_refine_ls_restrained_S_all       1.096 
_refine_ls_shift/su_max           0.284 
_refine_ls_shift/su_mean          0.008 
  
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_site_symmetry_order 
 _atom_site_calc_flag 
 _atom_site_refinement_flags_posn 
 _atom_site_refinement_flags_adp 
 _atom_site_refinement_flags_occupancy 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
C1 C -0.1772(10) 0.5253(6) 0.5524(4) 0.046(2) Uani 1 1 d . . . . . 
C2 C -0.1818(11) 0.6681(6) 0.5004(4) 0.053(2) Uani 1 1 d . . . . . 
C3 C 0.0034(9) 0.5738(6) 0.5476(4) 0.042(2) Uani 1 1 d . . . . . 
C4 C 0.2008(9) 0.4820(6) 0.6017(3) 0.041(2) Uani 1 1 d . . . . . 
C5 C 0.3244(9) 0.4286(6) 0.5915(3) 0.040(2) Uani 1 1 d . . . . . 
H5 H 0.3592 0.4426 0.5580 0.048 Uiso 1 1 calc R U . . . 
C6 C 0.3961(9) 0.3518(6) 0.6338(3) 0.0344(19) Uani 1 1 d . . . . . 
H6 H 0.4786 0.3136 0.6273 0.041 Uiso 1 1 calc R U . . . 
C7 C 0.3498(7) 0.3312(5) 0.6836(3) 0.0292(18) Uani 1 1 d . . . . . 
C8 C 0.2256(7) 0.3896(5) 0.6929(3) 0.0326(18) Uani 1 1 d . . . . . 
H8 H 0.1937 0.3782 0.7270 0.039 Uiso 1 1 calc R U . . . 
C9 C 0.1484(8) 0.4652(5) 0.6515(3) 0.039(2) Uani 1 1 d . . . . . 
H9 H 0.0648 0.5027 0.6575 0.047 Uiso 1 1 calc R U . . . 
C10 C 0.4232(7) 0.2455(5) 0.7260(3) 0.0290(18) Uani 1 1 d . . . . . 
C11 C 0.4315(7) 0.2413(5) 0.7782(3) 0.0275(18) Uani 1 1 d . . . . . 
C12 C 0.3813(7) 0.3277(5) 0.7977(3) 0.0272(17) Uani 1 1 d . . . . . 
C13 C 0.2862(7) 0.3302(5) 0.8364(3) 0.0291(18) Uani 1 1 d . . . . . 
H13 H 0.2664 0.2745 0.8541 0.035 Uiso 1 1 calc R U . . . 
C14 C 0.2200(7) 0.4138(5) 0.8494(3) 0.0308(18) Uani 1 1 d . . . . . 
H14 H 0.1562 0.4151 0.8751 0.037 Uiso 1 1 calc R U . . . 
C15 C 0.2531(7) 0.4939(5) 0.8227(3) 0.0325(19) Uani 1 1 d . . . . . 
C16 C 0.3513(7) 0.4932(5) 0.7890(3) 0.0303(18) Uani 1 1 d . . . . . 
H16 H 0.3767 0.5479 0.7750 0.036 Uiso 1 1 calc R U . . . 
C17 C 0.4155(7) 0.4124(5) 0.7746(4) 0.037(2) Uani 1 1 d . . . . . 
H17 H 0.4813 0.4133 0.7497 0.044 Uiso 1 1 calc R U . . . 
C18 C 0.0585(7) 0.6203(5) 0.8300(4) 0.041(2) Uani 1 1 d . . . . . 
C19 C -0.1122(8) 0.7452(5) 0.8291(4) 0.038(2) Uani 1 1 d . . . . . 
C20 C -0.1464(7) 0.6213(5) 0.8107(3) 0.0329(19) Uani 1 1 d . . . . . 
C21 C -0.1916(7) 0.4847(5) 0.8006(3) 0.0292(18) Uani 1 1 d . . . . . 
C22 C -0.2485(7) 0.4267(5) 0.8348(3) 0.0307(18) Uani 1 1 d . . . . . 
H22 H -0.3127 0.4499 0.8571 0.037 Uiso 1 1 calc R U . . . 
C23 C -0.2110(7) 0.3308(5) 0.8368(3) 0.0335(19) Uani 1 1 d . . . . . 
H23 H -0.2460 0.2893 0.8622 0.040 Uiso 1 1 calc R U . . . 
C24 C -0.1215(7) 0.2962(5) 0.8010(3) 0.0261(17) Uani 1 1 d . . . . . 
C25 C -0.0666(7) 0.3607(5) 0.7658(3) 0.0313(19) Uani 1 1 d . . . . . 
H25 H -0.0042 0.3392 0.7425 0.038 Uiso 1 1 calc R U . . . 
C26 C -0.1020(7) 0.4551(5) 0.7645(3) 0.0324(19) Uani 1 1 d . . . . . 
H26 H -0.0666 0.4975 0.7400 0.039 Uiso 1 1 calc R U . . . 
C27 C -0.0759(7) 0.1949(5) 0.8033(3) 0.0271(17) Uani 1 1 d . . . . . 
C28 C -0.0632(7) 0.1641(5) 0.7587(3) 0.0305(19) Uani 1 1 d . . . . . 
C29 C -0.1167(7) 0.2342(5) 0.7063(3) 0.0276(17) Uani 1 1 d . . . . . 
C30 C -0.0335(8) 0.2432(6) 0.6627(3) 0.0337(19) Uani 1 1 d . . . . . 
H30 H 0.0498 0.1984 0.6649 0.040 Uiso 1 1 calc R U . . . 
C31 C -0.0746(8) 0.3190(6) 0.6159(3) 0.036(2) Uani 1 1 d . . . . . 
H31 H -0.0190 0.3252 0.5875 0.043 Uiso 1 1 calc R U . . . 
C32 C -0.1976(9) 0.3830(6) 0.6134(4) 0.044(2) Uani 1 1 d . . . . . 
C33 C -0.2875(8) 0.3718(6) 0.6537(4) 0.039(2) Uani 1 1 d . . . . . 
H33 H -0.3732 0.4142 0.6500 0.046 Uiso 1 1 calc R U . . . 
C34 C -0.2473(7) 0.2972(5) 0.6988(3) 0.0295(18) Uani 1 1 d . . . . . 
H34 H -0.3079 0.2880 0.7252 0.035 Uiso 1 1 calc R U . . . 
C35 C 0.4718(7) 0.1515(5) 0.8210(3) 0.0280(18) Uani 1 1 d . . . . . 
C36 C 0.4143(7) 0.0801(5) 0.8233(3) 0.0257(17) Uani 1 1 d . . . . . 
H36 H 0.3517 0.0889 0.7965 0.031 Uiso 1 1 calc R U . . . 
C37 C 0.4462(7) -0.0025(5) 0.8635(3) 0.0289(18) Uani 1 1 d . . . . . 
H37 H 0.4065 -0.0495 0.8640 0.035 Uiso 1 1 calc R U . . . 
C38 C 0.5389(7) -0.0154(5) 0.9036(3) 0.0317(19) Uani 1 1 d . . . . . 
C39 C 0.5998(7) 0.0537(5) 0.9023(3) 0.0298(18) Uani 1 1 d . . . . . 
H39 H 0.6645 0.0435 0.9286 0.036 Uiso 1 1 calc R U . . . 
C40 C 0.5646(7) 0.1369(5) 0.8623(3) 0.0265(17) Uani 1 1 d . . . . . 
H40 H 0.6027 0.1844 0.8625 0.032 Uiso 1 1 calc R U . . . 
C41 C 0.4908(7) -0.1365(5) 0.9724(3) 0.0322(19) Uani 1 1 d . . . . . 
C42 C 0.4510(7) -0.2585(5) 1.0326(3) 0.0287(17) Uani 1 1 d . . . . . 
C43 C 0.2836(7) -0.1294(5) 0.9974(3) 0.0287(18) Uani 1 1 d . . . . . 
C44 C 0.0920(7) -0.0128(5) 0.9482(3) 0.0239(16) Uani 1 1 d . . . . . 
C45 C 0.1187(7) 0.0741(5) 0.9360(3) 0.0252(16) Uani 1 1 d . . . . . 
H45 H 0.1755 0.0863 0.9579 0.030 Uiso 1 1 calc R U . . . 
C46 C 0.0573(7) 0.1409(5) 0.8902(3) 0.0309(19) Uani 1 1 d . . . . . 
H46 H 0.0738 0.1994 0.8812 0.037 Uiso 1 1 calc R U . . . 
C47 C -0.0291(7) 0.1252(5) 0.8564(3) 0.0274(18) Uani 1 1 d . . . . . 
C48 C -0.0620(7) 0.0397(5) 0.8738(3) 0.0317(19) Uani 1 1 d . . . . . 
H48 H -0.1266 0.0298 0.8544 0.038 Uiso 1 1 calc R U . . . 
C49 C -0.0006(7) -0.0290(5) 0.9187(3) 0.033(2) Uani 1 1 d . . . . . 
H49 H -0.0212 -0.0861 0.9292 0.040 Uiso 1 1 calc R U . . . 
C50 C 0.0116(7) 0.0688(5) 0.7547(3) 0.0280(18) Uani 1 1 d . . . . . 
C51 C -0.0285(8) 0.0282(5) 0.7196(3) 0.0313(18) Uani 1 1 d . . . . . 
H51 H -0.1081 0.0611 0.6992 0.038 Uiso 1 1 calc R U . . . 
C52 C 0.0434(8) -0.0585(6) 0.7132(4) 0.042(2) Uani 1 1 d . . . . . 
H52 H 0.0148 -0.0836 0.6888 0.050 Uiso 1 1 calc R U . . . 
C53 C 0.1596(8) -0.1065(5) 0.7445(3) 0.035(2) Uani 1 1 d . . . . . 
C54 C 0.2063(8) -0.0720(5) 0.7814(3) 0.0339(19) Uani 1 1 d . . . . . 
H54 H 0.2846 -0.1071 0.8022 0.041 Uiso 1 1 calc R U . . . 
C55 C 0.1328(7) 0.0166(5) 0.7864(3) 0.0291(18) Uani 1 1 d . . . . . 
H55 H 0.1627 0.0419 0.8104 0.035 Uiso 1 1 calc R U . . . 
C56 C 0.3531(9) -0.2097(6) 0.7175(3) 0.040(2) Uani 1 1 d . . . . . 
C57 C 0.5132(11) -0.3029(7) 0.6854(5) 0.074(4) Uani 1 1 d . . . . . 
C58 C 0.5193(11) -0.1608(6) 0.6834(5) 0.071(4) Uani 1 1 d . . . . . 
C59 C 0.5427(10) -0.0120(6) 0.6817(4) 0.051(3) Uani 1 1 d . . . . . 
C60 C 0.4216(10) 0.0538(6) 0.6624(4) 0.049(2) Uani 1 1 d . . . . . 
H60 H 0.3644 0.0420 0.6405 0.058 Uiso 1 1 calc R U . . . 
C61 C 0.3867(8) 0.1378(6) 0.6763(3) 0.037(2) Uani 1 1 d . . . . . 
H61 H 0.3043 0.1823 0.6636 0.045 Uiso 1 1 calc R U . . . 
C62 C 0.4704(8) 0.1585(5) 0.7085(3) 0.0321(19) Uani 1 1 d . . . . . 
C63 C 0.5977(9) 0.0932(6) 0.7243(3) 0.042(2) Uani 1 1 d . . . . . 
H63 H 0.6589 0.1069 0.7434 0.051 Uiso 1 1 calc R U . . . 
C64 C 0.6314(9) 0.0081(6) 0.7110(4) 0.048(2) Uani 1 1 d . . . . . 
H64 H 0.7150 -0.0359 0.7221 0.058 Uiso 1 1 calc R U . . . 
C73 C 0.4897(8) 0.2647(5) 0.1243(4) 0.040(2) Uani 1 1 d . . . . . 
H73A H 0.5056 0.2609 0.1613 0.048 Uiso 1 1 calc R U . . . 
H73B H 0.4260 0.2304 0.1230 0.048 Uiso 1 1 calc R U . . . 
C74 C 0.4322(10) 0.3662(6) 0.0932(5) 0.062(3) Uani 1 1 d . . . . . 
H74A H 0.4107 0.3700 0.0566 0.074 Uiso 1 1 calc R U . . . 
H74B H 0.3501 0.3944 0.1086 0.074 Uiso 1 1 calc R U . . . 
C75 C 0.6457(10) 0.3766(7) 0.0713(4) 0.059(3) Uani 1 1 d . . . . . 
H75A H 0.7086 0.4122 0.0710 0.070 Uiso 1 1 calc R U . . . 
H75B H 0.6273 0.3784 0.0348 0.070 Uiso 1 1 calc R U . . . 
C76 C 0.7047(9) 0.2753(6) 0.1045(4) 0.048(2) Uani 1 1 d . . . . . 
H76A H 0.7891 0.2470 0.0906 0.058 Uiso 1 1 calc R U . . . 
H76B H 0.7220 0.2738 0.1410 0.058 Uiso 1 1 calc R U . . . 
C77 C 0.8696(10) 0.6342(8) -0.0032(5) 0.072(3) Uani 1 1 d . . . . . 
H77A H 0.9021 0.6191 -0.0358 0.086 Uiso 1 1 calc R U . . . 
H77B H 0.7795 0.6288 0.0009 0.086 Uiso 1 1 calc R U . . . 
C78 C 0.8682(10) 0.7296(8) -0.0061(6) 0.077(4) Uani 1 1 d . . . . . 
H78A H 0.8057 0.7743 -0.0347 0.093 Uiso 1 1 calc R U . . . 
H78B H 0.8386 0.7436 0.0271 0.093 Uiso 1 1 calc R U . . . 
C79 C 1.0827(10) 0.6742(8) 0.0295(5) 0.070(3) Uani 1 1 d . . . . . 
H79A H 1.1726 0.6797 0.0243 0.084 Uiso 1 1 calc R U . . . 
H79B H 1.0521 0.6911 0.0619 0.084 Uiso 1 1 calc R U . . . 
C80 C 1.0862(10) 0.5783(8) 0.0356(5) 0.067(3) Uani 1 1 d . . . . . 
H80 H 1.1634 0.5299 0.0343 0.080 Uiso 1 1 calc R U . . . 
C81 C 0.1285(15) 0.1951(12) 0.3849(6) 0.147(7) Uani 1 1 d D U . . . 
H81A H 0.2100 0.1428 0.3885 0.176 Uiso 1 1 calc R U . . . 
H81B H 0.1268 0.2197 0.4154 0.176 Uiso 1 1 calc R U . . . 
C82 C 0.1293(19) 0.2720(13) 0.3345(9) 0.228(12) Uani 1 1 d D U . . . 
H82A H 0.2069 0.2936 0.3360 0.274 Uiso 1 1 calc R U . . . 
H82B H 0.1361 0.2465 0.3041 0.274 Uiso 1 1 calc R U . . . 
C83 C -0.1027(17) 0.3177(11) 0.3312(7) 0.168(8) Uani 1 1 d D U . . . 
H83A H -0.1089 0.2929 0.3013 0.201 Uiso 1 1 calc R U . . . 
H83B H -0.1820 0.3709 0.3293 0.201 Uiso 1 1 calc R U . . . 
C84 C -0.0969(17) 0.2418(12) 0.3826(7) 0.167(8) Uani 1 1 d D U . . . 
H84A H -0.0904 0.2662 0.4126 0.201 Uiso 1 1 calc R U . . . 
H84B H -0.1781 0.2229 0.3852 0.201 Uiso 1 1 calc R U . . . 
C85 C 0.381(3) 0.6795(15) 0.5045(9) 0.271(15) Uani 1 1 d D U . . . 
H85A H 0.4629 0.6266 0.5133 0.326 Uiso 1 1 calc R U . . . 
H85B H 0.3063 0.6555 0.5164 0.326 Uiso 1 1 calc R U . . . 
C86 C 0.387(3) 0.752(2) 0.5325(10) 0.36(2) Uani 1 1 d D U . . . 
H86A H 0.3650 0.7323 0.5694 0.428 Uiso 1 1 calc R U . . . 
H86B H 0.4769 0.7585 0.5319 0.428 Uiso 1 1 calc R U . . . 
C87 C 0.304(3) 0.8844(14) 0.4497(10) 0.247(13) Uani 1 1 d D U . . . 
H87A H 0.3900 0.8958 0.4437 0.297 Uiso 1 1 calc R U . . . 
H87B H 0.2343 0.9447 0.4376 0.297 Uiso 1 1 calc R U . . . 
C88 C 0.288(2) 0.8177(17) 0.4195(7) 0.213(11) Uani 1 1 d D U . . . 
H88A H 0.1947 0.8207 0.4167 0.255 Uiso 1 1 calc R U . . . 
H88B H 0.3190 0.8355 0.3837 0.255 Uiso 1 1 calc R U . . . 
Cl1 Cl -0.2670(3) 0.7710(2) 0.45584(13) 0.0873(10) Uani 1 1 d . . . . . 
Cl2 Cl -0.1738(2) 0.85567(14) 0.83864(10) 0.0503(7) Uani 1 1 d . . . . . 
Cl3 Cl 0.5054(2) -0.37246(14) 1.07164(9) 0.0448(6) Uani 1 1 d . . . . . 
Cl4 Cl 0.5853(4) -0.4107(2) 0.67179(18) 0.1119(15) Uani 1 1 d . . . . . 
N1 N -0.0516(7) 0.5031(5) 0.5693(3) 0.0443(18) Uani 1 1 d . . . . . 
N2 N -0.2502(8) 0.6064(6) 0.5193(3) 0.051(2) Uani 1 1 d . . . . . 
N3 N -0.0560(9) 0.6559(5) 0.5138(3) 0.052(2) Uani 1 1 d . . . . . 
N4 N -0.0159(6) 0.5730(4) 0.8165(3) 0.0313(15) Uani 1 1 d . . . . . 
N5 N -0.2007(6) 0.7098(4) 0.8156(3) 0.0321(16) Uani 1 1 d . . . . . 
N6 N 0.0179(6) 0.7073(5) 0.8368(3) 0.0424(19) Uani 1 1 d . . . . . 
N7 N 0.4067(7) -0.1410(5) 0.7065(3) 0.0465(19) Uani 1 1 d . . . . . 
N8 N 0.5767(10) -0.2408(6) 0.6684(4) 0.089(4) Uani 1 1 d . . . . . 
N9 N 0.3989(8) -0.2935(5) 0.7084(3) 0.058(2) Uani 1 1 d . . . . . 
N10 N 0.3631(6) -0.0843(4) 0.9666(3) 0.0300(15) Uani 1 1 d . . . . . 
N11 N 0.3220(6) -0.2159(4) 1.0318(3) 0.0320(15) Uani 1 1 d . . . . . 
N12 N 0.5419(6) -0.2224(4) 1.0055(3) 0.0325(15) Uani 1 1 d . . . . . 
O1 O -0.2467(6) 0.4613(4) 0.5698(2) 0.0485(16) Uani 1 1 d . . . . . 
O2 O 0.1293(6) 0.5615(4) 0.5601(2) 0.0480(16) Uani 1 1 d . . . . . 
O3 O -0.2358(5) 0.5825(3) 0.7994(2) 0.0351(13) Uani 1 1 d . . . . . 
O4 O 0.1935(5) 0.5795(4) 0.8357(3) 0.0428(15) Uani 1 1 d . . . . . 
O5 O 0.5815(5) -0.1002(3) 0.9445(2) 0.0301(12) Uani 1 1 d . . . . . 
O6 O 0.1531(5) -0.0883(4) 0.9946(2) 0.0361(13) Uani 1 1 d . . . . . 
O7 O 0.5890(7) -0.0974(4) 0.6684(3) 0.070(2) Uani 1 1 d . . . . . 
O8 O 0.2313(6) -0.1977(3) 0.7390(2) 0.0430(15) Uani 1 1 d . . . . . 
O9 O 0.6129(5) 0.2215(4) 0.1034(3) 0.0443(15) Uani 1 1 d . . . . . 
O10 O 0.5257(7) 0.4174(4) 0.0937(3) 0.0582(18) Uani 1 1 d . . . . . 
O11 O 0.9593(6) 0.5662(4) 0.0438(3) 0.0510(16) Uani 1 1 d . . . . . 
O12 O 0.9952(7) 0.7395(5) -0.0153(3) 0.077(2) Uani 1 1 d . . . . . 
O13 O 0.0165(14) 0.1616(8) 0.3846(5) 0.148(4) Uani 1 1 d D U . . . 
O14 O 0.0127(15) 0.3489(10) 0.3276(6) 0.197(6) Uani 1 1 d D U . . . 
O15 O 0.367(2) 0.7228(14) 0.4477(8) 0.234(8) Uani 1 1 d D U . . . 
O16 O 0.293(3) 0.8418(18) 0.5055(9) 0.301(11) Uani 1 1 d D U . . . 
O17 O 0.918(3) 0.953(2) 0.4428(12) 0.394(16) Uani 1 1 d . U . . . 
H17A H 0.8797 0.9305 0.4254 0.472 Uiso 1 1 d R U . . . 
H17B H 0.8800 0.9524 0.4709 0.472 Uiso 1 1 d R U . . . 
O18 O 0.277(3) 0.9493(17) 0.5767(9) 0.307(11) Uani 1 1 d . U . . . 
H18A H 0.2828 0.9344 0.5487 0.368 Uiso 1 1 d R U . . . 
H18B H 0.2191 0.9289 0.5936 0.368 Uiso 1 1 d R U . . . 
O19 O 0.468(4) 0.025(3) 0.4703(13) 0.48(2) Uani 1 1 d . U . . . 
H19A H 0.3857 0.0465 0.4686 0.581 Uiso 1 1 d R U . . . 
H19B H 0.4940 0.0465 0.4409 0.581 Uiso 1 1 d R U . . . 
  
  
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
  
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
C1 N1 1.315(11) . ? 
C1 N2 1.330(11) . ? 
C1 O1 1.360(11) . ? 
C2 N3 1.319(12) . ? 
C2 N2 1.330(12) . ? 
C2 Cl1 1.692(10) . ? 
C3 N3 1.308(11) . ? 
C3 O2 1.314(10) . ? 
C3 N1 1.355(11) . ? 
C4 C5 1.375(12) . ? 
C4 C9 1.380(12) . ? 
C4 O2 1.418(10) . ? 
C5 C6 1.408(11) . ? 
C5 H5 0.9300 . ? 
C6 C7 1.360(10) . ? 
C6 H6 0.9300 . ? 
C7 C8 1.401(10) . ? 
C7 C10 1.482(11) . ? 
C8 C9 1.406(11) . ? 
C8 H8 0.9300 . ? 
C9 H9 0.9300 . ? 
C10 C11 1.351(11) . ? 
C10 C62 1.477(10) . ? 
C11 C35 1.471(10) . ? 
C11 C12 1.498(10) . ? 
C12 C13 1.396(10) . ? 
C12 C17 1.417(10) . ? 
C13 C14 1.396(10) . ? 
C13 H13 0.9300 . ? 
C14 C15 1.371(10) . ? 
C14 H14 0.9300 . ? 
C15 C16 1.330(10) . ? 
C15 O4 1.409(8) . ? 
C16 C17 1.374(10) . ? 
C16 H16 0.9300 . ? 
C17 H17 0.9300 . ? 
C18 N4 1.325(9) . ? 
C18 N6 1.339(9) . ? 
C18 O4 1.360(9) . ? 
C19 N5 1.304(9) . ? 
C19 N6 1.311(10) . ? 
C19 Cl2 1.715(7) . ? 
C20 O3 1.327(8) . ? 
C20 N4 1.339(9) . ? 
C20 N5 1.352(9) . ? 
C21 C22 1.334(10) . ? 
C21 C26 1.380(10) . ? 
C21 O3 1.428(8) . ? 
C22 C23 1.395(10) . ? 
C22 H22 0.9300 . ? 
C23 C24 1.400(10) . ? 
C23 H23 0.9300 . ? 
C24 C25 1.395(10) . ? 
C24 C27 1.472(10) . ? 
C25 C26 1.379(10) . ? 
C25 H25 0.9300 . ? 
C26 H26 0.9300 . ? 
C27 C28 1.364(10) . ? 
C27 C47 1.489(11) . ? 
C28 C50 1.475(10) . ? 
C28 C29 1.492(11) . ? 
C29 C34 1.406(10) . ? 
C29 C30 1.410(11) . ? 
C30 C31 1.407(11) . ? 
C30 H30 0.9300 . ? 
C31 C32 1.361(12) . ? 
C31 H31 0.9300 . ? 
C32 O1 1.386(10) . ? 
C32 C33 1.397(12) . ? 
C33 C34 1.370(11) . ? 
C33 H33 0.9300 . ? 
C34 H34 0.9300 . ? 
C35 C36 1.385(9) . ? 
C35 C40 1.403(10) . ? 
C36 C37 1.362(10) . ? 
C36 H36 0.9300 . ? 
C37 C38 1.385(11) . ? 
C37 H37 0.9300 . ? 
C38 C39 1.382(10) . ? 
C38 O5 1.397(9) . ? 
C39 C40 1.366(10) . ? 
C39 H39 0.9300 . ? 
C40 H40 0.9300 . ? 
C41 N12 1.324(10) . ? 
C41 N10 1.329(9) . ? 
C41 O5 1.335(8) . ? 
C42 N11 1.313(9) . ? 
C42 N12 1.327(9) . ? 
C42 Cl3 1.699(7) . ? 
C43 O6 1.319(9) . ? 
C43 N11 1.333(10) . ? 
C43 N10 1.344(9) . ? 
C44 C49 1.377(10) . ? 
C44 C45 1.393(10) . ? 
C44 O6 1.434(9) . ? 
C45 C46 1.369(11) . ? 
C45 H45 0.9300 . ? 
C46 C47 1.399(10) . ? 
C46 H46 0.9300 . ? 
C47 C48 1.405(10) . ? 
C48 C49 1.365(11) . ? 
C48 H48 0.9300 . ? 
C49 H49 0.9300 . ? 
C50 C51 1.380(10) . ? 
C50 C55 1.428(10) . ? 
C51 C52 1.375(10) . ? 
C51 H51 0.9300 . ? 
C52 C53 1.376(12) . ? 
C52 H52 0.9300 . ? 
C53 C54 1.383(11) . ? 
C53 O8 1.427(9) . ? 
C54 C55 1.392(10) . ? 
C54 H54 0.9300 . ? 
C55 H55 0.9300 . ? 
C56 N7 1.297(10) . ? 
C56 N9 1.319(10) . ? 
C56 O8 1.358(9) . ? 
C57 N8 1.291(12) . ? 
C57 N9 1.308(12) . ? 
C57 Cl4 1.736(9) . ? 
C58 N7 1.300(11) . ? 
C58 O7 1.350(10) . ? 
C58 N8 1.357(11) . ? 
C59 C60 1.373(13) . ? 
C59 C64 1.377(13) . ? 
C59 O7 1.394(10) . ? 
C60 C61 1.380(11) . ? 
C60 H60 0.9300 . ? 
C61 C62 1.392(11) . ? 
C61 H61 0.9300 . ? 
C62 C63 1.403(11) . ? 
C63 C64 1.388(12) . ? 
C63 H63 0.9300 . ? 
C64 H64 0.9300 . ? 
C73 O9 1.432(9) . ? 
C73 C74 1.493(12) . ? 
C73 H73A 0.9700 . ? 
C73 H73B 0.9700 . ? 
C74 O10 1.428(11) . ? 
C74 H74A 0.9700 . ? 
C74 H74B 0.9700 . ? 
C75 O10 1.415(11) . ? 
C75 C76 1.508(13) . ? 
C75 H75A 0.9700 . ? 
C75 H75B 0.9700 . ? 
C76 O9 1.447(9) . ? 
C76 H76A 0.9700 . ? 
C76 H76B 0.9700 . ? 
C77 C78 1.442(14) . ? 
C77 O11 1.504(12) . ? 
C77 H77A 0.9700 . ? 
C77 H77B 0.9700 . ? 
C78 O12 1.387(12) . ? 
C78 H78A 0.9700 . ? 
C78 H78B 0.9700 . ? 
C79 C80 1.427(14) . ? 
C79 O12 1.446(13) . ? 
C79 H79A 0.9700 . ? 
C79 H79B 0.9700 . ? 
C80 O11 1.395(11) . ? 
C80 H80 0.9300 . ? 
C81 O13 1.413(9) . ? 
C81 C82 1.506(9) . ? 
C81 H81A 0.9700 . ? 
C81 H81B 0.9700 . ? 
C82 O14 1.401(10) . ? 
C82 H82A 0.9700 . ? 
C82 H82B 0.9700 . ? 
C83 O14 1.416(9) . ? 
C83 C84 1.503(9) . ? 
C83 H83A 0.9700 . ? 
C83 H83B 0.9700 . ? 
C84 O13 1.427(9) . ? 
C84 H84A 0.9700 . ? 
C84 H84B 0.9700 . ? 
C85 O15 1.440(10) . ? 
C85 C86 1.512(10) . ? 
C85 H85A 0.9700 . ? 
C85 H85B 0.9700 . ? 
C86 O16 1.438(10) . ? 
C86 H86A 0.9700 . ? 
C86 H86B 0.9700 . ? 
C87 O16 1.436(10) . ? 
C87 C88 1.503(10) . ? 
C87 H87A 0.9700 . ? 
C87 H87B 0.9700 . ? 
C88 O15 1.442(10) . ? 
C88 H88A 0.9700 . ? 
C88 H88B 0.9700 . ? 
O17 H17A 0.8201 . ? 
O17 H17B 0.8201 . ? 
O18 H18A 0.8198 . ? 
O18 H18B 0.8200 . ? 
O19 O19 1.60(6) 2_656 ? 
O19 H19A 0.8200 . ? 
O19 H19B 0.8199 . ? 
  
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 
N1 C1 N2 127.5(9) . . ? 
N1 C1 O1 119.6(8) . . ? 
N2 C1 O1 112.9(8) . . ? 
N3 C2 N2 125.7(9) . . ? 
N3 C2 Cl1 118.5(8) . . ? 
N2 C2 Cl1 115.8(8) . . ? 
N3 C3 O2 114.3(8) . . ? 
N3 C3 N1 126.5(9) . . ? 
O2 C3 N1 119.2(7) . . ? 
C5 C4 C9 122.8(8) . . ? 
C5 C4 O2 118.0(8) . . ? 
C9 C4 O2 119.0(8) . . ? 
C4 C5 C6 117.3(8) . . ? 
C4 C5 H5 121.3 . . ? 
C6 C5 H5 121.3 . . ? 
C7 C6 C5 122.8(8) . . ? 
C7 C6 H6 118.6 . . ? 
C5 C6 H6 118.6 . . ? 
C6 C7 C8 118.0(7) . . ? 
C6 C7 C10 121.2(7) . . ? 
C8 C7 C10 120.7(7) . . ? 
C7 C8 C9 121.3(7) . . ? 
C7 C8 H8 119.4 . . ? 
C9 C8 H8 119.4 . . ? 
C4 C9 C8 117.8(8) . . ? 
C4 C9 H9 121.1 . . ? 
C8 C9 H9 121.1 . . ? 
C11 C10 C62 120.7(7) . . ? 
C11 C10 C7 124.4(7) . . ? 
C62 C10 C7 114.3(7) . . ? 
C10 C11 C35 123.1(7) . . ? 
C10 C11 C12 122.2(7) . . ? 
C35 C11 C12 114.1(7) . . ? 
C13 C12 C17 117.1(7) . . ? 
C13 C12 C11 119.8(6) . . ? 
C17 C12 C11 122.8(7) . . ? 
C14 C13 C12 121.8(7) . . ? 
C14 C13 H13 119.1 . . ? 
C12 C13 H13 119.1 . . ? 
C15 C14 C13 117.1(7) . . ? 
C15 C14 H14 121.4 . . ? 
C13 C14 H14 121.4 . . ? 
C16 C15 C14 123.0(7) . . ? 
C16 C15 O4 116.9(6) . . ? 
C14 C15 O4 119.6(7) . . ? 
C15 C16 C17 120.7(7) . . ? 
C15 C16 H16 119.7 . . ? 
C17 C16 H16 119.7 . . ? 
C16 C17 C12 119.8(7) . . ? 
C16 C17 H17 120.1 . . ? 
C12 C17 H17 120.1 . . ? 
N4 C18 N6 127.8(7) . . ? 
N4 C18 O4 117.9(6) . . ? 
N6 C18 O4 114.1(6) . . ? 
N5 C19 N6 128.8(7) . . ? 
N5 C19 Cl2 115.9(6) . . ? 
N6 C19 Cl2 115.3(5) . . ? 
O3 C20 N4 120.4(6) . . ? 
O3 C20 N5 113.8(6) . . ? 
N4 C20 N5 125.8(7) . . ? 
C22 C21 C26 122.6(7) . . ? 
C22 C21 O3 117.0(7) . . ? 
C26 C21 O3 120.1(7) . . ? 
C21 C22 C23 119.4(7) . . ? 
C21 C22 H22 120.3 . . ? 
C23 C22 H22 120.3 . . ? 
C22 C23 C24 120.8(7) . . ? 
C22 C23 H23 119.6 . . ? 
C24 C23 H23 119.6 . . ? 
C25 C24 C23 116.9(6) . . ? 
C25 C24 C27 120.6(6) . . ? 
C23 C24 C27 122.2(6) . . ? 
C26 C25 C24 122.2(7) . . ? 
C26 C25 H25 118.9 . . ? 
C24 C25 H25 118.9 . . ? 
C25 C26 C21 117.9(7) . . ? 
C25 C26 H26 121.0 . . ? 
C21 C26 H26 121.0 . . ? 
C28 C27 C24 122.6(7) . . ? 
C28 C27 C47 119.6(6) . . ? 
C24 C27 C47 117.5(6) . . ? 
C27 C28 C50 127.1(7) . . ? 
C27 C28 C29 118.8(7) . . ? 
C50 C28 C29 113.8(7) . . ? 
C34 C29 C30 117.3(7) . . ? 
C34 C29 C28 122.2(7) . . ? 
C30 C29 C28 120.3(7) . . ? 
C31 C30 C29 121.0(7) . . ? 
C31 C30 H30 119.5 . . ? 
C29 C30 H30 119.5 . . ? 
C32 C31 C30 118.5(8) . . ? 
C32 C31 H31 120.7 . . ? 
C30 C31 H31 120.8 . . ? 
C31 C32 O1 123.2(8) . . ? 
C31 C32 C33 122.1(8) . . ? 
O1 C32 C33 114.6(8) . . ? 
C34 C33 C32 118.9(8) . . ? 
C34 C33 H33 120.5 . . ? 
C32 C33 H33 120.5 . . ? 
C33 C34 C29 121.6(7) . . ? 
C33 C34 H34 119.2 . . ? 
C29 C34 H34 119.2 . . ? 
C36 C35 C40 117.6(7) . . ? 
C36 C35 C11 121.0(7) . . ? 
C40 C35 C11 121.2(6) . . ? 
C37 C36 C35 122.3(7) . . ? 
C37 C36 H36 118.8 . . ? 
C35 C36 H36 118.8 . . ? 
C36 C37 C38 118.8(7) . . ? 
C36 C37 H37 120.6 . . ? 
C38 C37 H37 120.6 . . ? 
C39 C38 C37 120.5(7) . . ? 
C39 C38 O5 117.5(7) . . ? 
C37 C38 O5 121.8(6) . . ? 
C40 C39 C38 119.9(7) . . ? 
C40 C39 H39 120.1 . . ? 
C38 C39 H39 120.1 . . ? 
C39 C40 C35 120.7(6) . . ? 
C39 C40 H40 119.6 . . ? 
C35 C40 H40 119.6 . . ? 
N12 C41 N10 126.8(7) . . ? 
N12 C41 O5 114.1(6) . . ? 
N10 C41 O5 119.1(7) . . ? 
N11 C42 N12 126.8(7) . . ? 
N11 C42 Cl3 116.0(5) . . ? 
N12 C42 Cl3 117.1(6) . . ? 
O6 C43 N11 113.6(6) . . ? 
O6 C43 N10 119.9(7) . . ? 
N11 C43 N10 126.6(7) . . ? 
C49 C44 C45 122.2(7) . . ? 
C49 C44 O6 116.2(6) . . ? 
C45 C44 O6 121.5(6) . . ? 
C46 C45 C44 116.9(7) . . ? 
C46 C45 H45 121.6 . . ? 
C44 C45 H45 121.6 . . ? 
C45 C46 C47 123.1(7) . . ? 
C45 C46 H46 118.4 . . ? 
C47 C46 H46 118.4 . . ? 
C46 C47 C48 117.0(7) . . ? 
C46 C47 C27 120.2(6) . . ? 
C48 C47 C27 122.8(7) . . ? 
C49 C48 C47 121.0(7) . . ? 
C49 C48 H48 119.5 . . ? 
C47 C48 H48 119.5 . . ? 
C48 C49 C44 119.3(6) . . ? 
C48 C49 H49 120.3 . . ? 
C44 C49 H49 120.3 . . ? 
C51 C50 C55 117.7(6) . . ? 
C51 C50 C28 122.3(7) . . ? 
C55 C50 C28 119.9(6) . . ? 
C52 C51 C50 123.3(8) . . ? 
C52 C51 H51 118.4 . . ? 
C50 C51 H51 118.4 . . ? 
C51 C52 C53 117.2(8) . . ? 
C51 C52 H52 121.4 . . ? 
C53 C52 H52 121.4 . . ? 
C52 C53 C54 123.5(7) . . ? 
C52 C53 O8 116.9(7) . . ? 
C54 C53 O8 119.6(7) . . ? 
C53 C54 C55 118.2(7) . . ? 
C53 C54 H54 120.9 . . ? 
C55 C54 H54 120.9 . . ? 
C54 C55 C50 120.2(7) . . ? 
C54 C55 H55 119.9 . . ? 
C50 C55 H55 119.9 . . ? 
N7 C56 N9 128.4(8) . . ? 
N7 C56 O8 119.7(7) . . ? 
N9 C56 O8 111.9(7) . . ? 
N8 C57 N9 128.8(8) . . ? 
N8 C57 Cl4 114.9(7) . . ? 
N9 C57 Cl4 116.2(7) . . ? 
N7 C58 O7 121.2(7) . . ? 
N7 C58 N8 126.5(8) . . ? 
O7 C58 N8 112.1(8) . . ? 
C60 C59 C64 120.7(8) . . ? 
C60 C59 O7 122.9(9) . . ? 
C64 C59 O7 116.1(9) . . ? 
C59 C60 C61 118.6(8) . . ? 
C59 C60 H60 120.7 . . ? 
C61 C60 H60 120.7 . . ? 
C60 C61 C62 122.3(8) . . ? 
C60 C61 H61 118.8 . . ? 
C62 C61 H61 118.8 . . ? 
C61 C62 C63 117.9(7) . . ? 
C61 C62 C10 120.1(7) . . ? 
C63 C62 C10 122.0(7) . . ? 
C64 C63 C62 119.4(8) . . ? 
C64 C63 H63 120.3 . . ? 
C62 C63 H63 120.3 . . ? 
C59 C64 C63 120.8(9) . . ? 
C59 C64 H64 119.6 . . ? 
C63 C64 H64 119.6 . . ? 
O9 C73 C74 111.0(7) . . ? 
O9 C73 H73A 109.4 . . ? 
C74 C73 H73A 109.4 . . ? 
O9 C73 H73B 109.4 . . ? 
C74 C73 H73B 109.4 . . ? 
H73A C73 H73B 108.0 . . ? 
O10 C74 C73 110.2(8) . . ? 
O10 C74 H74A 109.6 . . ? 
C73 C74 H74A 109.6 . . ? 
O10 C74 H74B 109.6 . . ? 
C73 C74 H74B 109.6 . . ? 
H74A C74 H74B 108.1 . . ? 
O10 C75 C76 108.6(8) . . ? 
O10 C75 H75A 110.0 . . ? 
C76 C75 H75A 110.0 . . ? 
O10 C75 H75B 110.0 . . ? 
C76 C75 H75B 110.0 . . ? 
H75A C75 H75B 108.4 . . ? 
O9 C76 C75 109.9(7) . . ? 
O9 C76 H76A 109.7 . . ? 
C75 C76 H76A 109.7 . . ? 
O9 C76 H76B 109.7 . . ? 
C75 C76 H76B 109.7 . . ? 
H76A C76 H76B 108.2 . . ? 
C78 C77 O11 109.1(8) . . ? 
C78 C77 H77A 109.9 . . ? 
O11 C77 H77A 109.9 . . ? 
C78 C77 H77B 109.9 . . ? 
O11 C77 H77B 109.9 . . ? 
H77A C77 H77B 108.3 . . ? 
O12 C78 C77 110.3(9) . . ? 
O12 C78 H78A 109.6 . . ? 
C77 C78 H78A 109.6 . . ? 
O12 C78 H78B 109.6 . . ? 
C77 C78 H78B 109.6 . . ? 
H78A C78 H78B 108.1 . . ? 
C80 C79 O12 111.9(8) . . ? 
C80 C79 H79A 109.2 . . ? 
O12 C79 H79A 109.2 . . ? 
C80 C79 H79B 109.2 . . ? 
O12 C79 H79B 109.2 . . ? 
H79A C79 H79B 107.9 . . ? 
O11 C80 C79 111.5(9) . . ? 
O11 C80 H80 124.2 . . ? 
C79 C80 H80 124.2 . . ? 
O13 C81 C82 111.4(12) . . ? 
O13 C81 H81A 109.3 . . ? 
C82 C81 H81A 109.3 . . ? 
O13 C81 H81B 109.4 . . ? 
C82 C81 H81B 109.4 . . ? 
H81A C81 H81B 108.0 . . ? 
O14 C82 C81 111.2(12) . . ? 
O14 C82 H82A 109.4 . . ? 
C81 C82 H82A 109.4 . . ? 
O14 C82 H82B 109.4 . . ? 
C81 C82 H82B 109.4 . . ? 
H82A C82 H82B 108.0 . . ? 
O14 C83 C84 110.7(12) . . ? 
O14 C83 H83A 109.5 . . ? 
C84 C83 H83A 109.5 . . ? 
O14 C83 H83B 109.5 . . ? 
C84 C83 H83B 109.5 . . ? 
H83A C83 H83B 108.1 . . ? 
O13 C84 C83 109.7(11) . . ? 
O13 C84 H84A 109.7 . . ? 
C83 C84 H84A 109.7 . . ? 
O13 C84 H84B 109.7 . . ? 
C83 C84 H84B 109.7 . . ? 
H84A C84 H84B 108.2 . . ? 
O15 C85 C86 109.4(13) . . ? 
O15 C85 H85A 109.8 . . ? 
C86 C85 H85A 109.8 . . ? 
O15 C85 H85B 109.8 . . ? 
C86 C85 H85B 109.8 . . ? 
H85A C85 H85B 108.2 . . ? 
O16 C86 C85 108.7(13) . . ? 
O16 C86 H86A 109.9 . . ? 
C85 C86 H86A 109.9 . . ? 
O16 C86 H86B 110.0 . . ? 
C85 C86 H86B 110.0 . . ? 
H86A C86 H86B 108.3 . . ? 
O16 C87 C88 108.2(12) . . ? 
O16 C87 H87A 110.0 . . ? 
C88 C87 H87A 110.1 . . ? 
O16 C87 H87B 110.0 . . ? 
C88 C87 H87B 110.0 . . ? 
H87A C87 H87B 108.4 . . ? 
O15 C88 C87 108.4(12) . . ? 
O15 C88 H88A 110.1 . . ? 
C87 C88 H88A 110.0 . . ? 
O15 C88 H88B 110.0 . . ? 
C87 C88 H88B 110.0 . . ? 
H88A C88 H88B 108.4 . . ? 
C1 N1 C3 112.1(8) . . ? 
C1 N2 C2 113.4(8) . . ? 
C3 N3 C2 114.6(8) . . ? 
C18 N4 C20 112.5(6) . . ? 
C19 N5 C20 113.0(6) . . ? 
C19 N6 C18 112.0(6) . . ? 
C56 N7 C58 112.8(7) . . ? 
C57 N8 C58 111.5(8) . . ? 
C57 N9 C56 111.6(7) . . ? 
C41 N10 C43 112.6(6) . . ? 
C42 N11 C43 113.4(6) . . ? 
C41 N12 C42 113.7(6) . . ? 
C1 O1 C32 120.3(7) . . ? 
C3 O2 C4 120.5(7) . . ? 
C20 O3 C21 118.3(5) . . ? 
C18 O4 C15 120.9(5) . . ? 
C41 O5 C38 119.6(6) . . ? 
C43 O6 C44 119.5(6) . . ? 
C58 O7 C59 118.6(7) . . ? 
C56 O8 C53 118.9(6) . . ? 
C73 O9 C76 108.3(6) . . ? 
C75 O10 C74 109.9(6) . . ? 
C80 O11 C77 106.9(7) . . ? 
C78 O12 C79 107.2(8) . . ? 
C81 O13 C84 104.9(13) . . ? 
C82 O14 C83 110.6(16) . . ? 
C85 O15 C88 127.7(19) . . ? 
C87 O16 C86 120(3) . . ? 
H17A O17 H17B 107.7 . . ? 
H18A O18 H18B 107.7 . . ? 
O19 O19 H19A 114.1 2_656 . ? 
O19 O19 H19B 136.6 2_656 . ? 
H19A O19 H19B 107.7 . . ? 
  
_refine_diff_density_max    0.892 
_refine_diff_density_min   -0.730 
_refine_diff_density_rms    0.121 
  
  
  
