# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2017


data_validation
# start Validation Reply Form
_vrf_PLAT413_a
;
PROBLEM: Short Inter XH3 .. XHn     H70B   ..  H71C    ..       1.62 Ang.  
RESPONSE: There two DMF molecules encapsulated inside the endo cavity of the
 supercontainer, and short contact between them is to be expected. 
;
# end Validation Reply Form
 
data_a 
  
_audit_creation_method            'SHELXL-2014/7' 
_shelx_SHELXL_version_number      '2014/7' 
_chemical_name_systematic         ? 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety         
 ' C136 H130 Co8 N4 O42 S8, 8(C3 H7 N O), 2(Br)'  
_chemical_formula_sum 
 'C160 H186 Br2 Co8 N12 O50 S8' 
_chemical_formula_weight          3964.94 
  
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' 
 'Co'  'Co'   0.3494   0.9721 
 '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' 
 'S'  'S'   0.1246   0.1234 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Br'  'Br'  -0.2901   2.4595 
 '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' 
  
_space_group_crystal_system       triclinic 
_space_group_IT_number            2 
_space_group_name_H-M_alt         'P -1' 
_space_group_name_Hall            '-P 1' 
  
_shelx_space_group_comment 
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
; 
  
loop_ 
 _space_group_symop_operation_xyz 
 'x, y, z' 
 '-x, -y, -z' 
  
_cell_length_a                    13.420(7) 
_cell_length_b                    14.187(6) 
_cell_length_c                    26.269(14) 
_cell_angle_alpha                 80.00(2) 
_cell_angle_beta                  81.54(2) 
_cell_angle_gamma                 66.431(16) 
_cell_volume                      4498(4) 
_cell_formula_units_Z             1 
_cell_measurement_temperature     298(2) 
_cell_measurement_reflns_used     11224 
_cell_measurement_theta_min       2.0875 
_cell_measurement_theta_max       27.5709 
  
_exptl_crystal_description        Prism 
_exptl_crystal_colour             Red 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ? 
_exptl_crystal_density_diffrn     1.464 
_exptl_crystal_F_000              2044 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max           0.2000 
_exptl_crystal_size_mid           0.2000 
_exptl_crystal_size_min           0.1500 
_exptl_absorpt_coefficient_mu     1.337 
_shelx_estimated_absorpt_T_min    ? 
_shelx_estimated_absorpt_T_max    ? 
_exptl_absorpt_correction_type    Multi-scan 
_exptl_absorpt_correction_T_min   0.7969 
_exptl_absorpt_correction_T_max   1.0000 
_exptl_absorpt_process_details    ? 
_exptl_absorpt_special_details    ? 
_diffrn_ambient_temperature       298(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_source                    ? 
_diffrn_measurement_device_type   'CCD area detector' 
_diffrn_measurement_method        CCD_Profile_fitting 
_diffrn_detector_area_resol_mean  28.5714 
_diffrn_reflns_number             40439 
_diffrn_reflns_av_unetI/netI      0.0628 
_diffrn_reflns_av_R_equivalents   0.0575 
_diffrn_reflns_limit_h_min        -15 
_diffrn_reflns_limit_h_max        15 
_diffrn_reflns_limit_k_min        -16 
_diffrn_reflns_limit_k_max        16 
_diffrn_reflns_limit_l_min        -31 
_diffrn_reflns_limit_l_max        31 
_diffrn_reflns_theta_min          2.088 
_diffrn_reflns_theta_max          24.998 
_diffrn_reflns_theta_full         24.998 
_diffrn_measured_fraction_theta_max   0.996 
_diffrn_measured_fraction_theta_full  0.996 
_diffrn_reflns_Laue_measured_fraction_max    0.996 
_diffrn_reflns_Laue_measured_fraction_full   0.996 
_diffrn_reflns_point_group_measured_fraction_max   0.996 
_diffrn_reflns_point_group_measured_fraction_full  0.996 
_reflns_number_total              15768 
_reflns_number_gt                 11536 
_reflns_threshold_expression      'I > 2σ(I)' 
_reflns_Friedel_coverage          0.000 
_reflns_Friedel_fraction_max      . 
_reflns_Friedel_fraction_full     . 
  
_reflns_special_details 
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
; 
  
_computing_data_collection        'CrystalClear (Rigaku Inc., 2008)' 
_computing_cell_refinement        'CrystalClear (Rigaku Inc., 2008)' 
_computing_data_reduction         'CrystalClear (Rigaku Inc., 2008)' 
_computing_structure_solution      
; 
???? 
; 
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
_refine_special_details           ? 
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
'w=1/[σ²(Fo²)+(0.2300P)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      none 
_refine_ls_extinction_coef        . 
_refine_ls_number_reflns          15768 
_refine_ls_number_parameters      1081 
_refine_ls_number_restraints      42 
_refine_ls_R_factor_all           0.1266 
_refine_ls_R_factor_gt            0.1021 
_refine_ls_wR_factor_ref          0.3256 
_refine_ls_wR_factor_gt           0.2987 
_refine_ls_goodness_of_fit_ref    1.063 
_refine_ls_restrained_S_all       1.065 
_refine_ls_shift/su_max           0.019 
_refine_ls_shift/su_mean          0.002 
  
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 
Co1 Co 0.76313(8) 0.36323(7) 0.17030(3) 0.0473(3) Uani 1 1 d . . . . . 
Co2 Co 0.71900(8) 0.17822(7) 0.22561(3) 0.0472(3) Uani 1 1 d . . . . . 
Co3 Co 0.95046(8) 0.07633(7) 0.25982(3) 0.0480(3) Uani 1 1 d . . . . . 
Co4 Co 0.99874(8) 0.26013(7) 0.19963(3) 0.0464(3) Uani 1 1 d . . . . . 
Br1 Br 0.68543(17) -0.10745(15) 0.02705(11) 0.1874(11) Uani 1 1 d . . . . . 
S1 S 0.62361(13) 0.57423(12) 0.21247(6) 0.0432(4) Uani 1 1 d . . . . . 
S2 S 0.53547(14) 0.22911(13) 0.31688(6) 0.0468(4) Uani 1 1 d . . . . . 
S3 S 0.96862(14) 0.04461(13) 0.37902(6) 0.0463(4) Uani 1 1 d . . . . . 
S4 S 1.05851(13) 0.38582(13) 0.26892(6) 0.0428(4) Uani 1 1 d . . . . . 
O1 O 0.8738(4) 0.1978(4) 0.19306(18) 0.0517(11) Uani 1 1 d . . . . . 
O2 O 0.6661(4) 0.5245(4) 0.16449(17) 0.0504(11) Uani 1 1 d . . . . . 
O3 O 0.5586(4) 0.6837(4) 0.20428(19) 0.0561(12) Uani 1 1 d . . . . . 
O4 O 0.6670(4) 0.3369(3) 0.23830(17) 0.0471(10) Uani 1 1 d . . . . . 
O5 O 0.5761(4) 0.1750(4) 0.27052(19) 0.0522(11) Uani 1 1 d . . . . . 
O6 O 0.4382(4) 0.2206(4) 0.3453(2) 0.0585(12) Uani 1 1 d . . . . . 
O7 O 0.7933(4) 0.1358(4) 0.29608(17) 0.0475(10) Uani 1 1 d . . . . . 
O8 O 1.0033(4) -0.0093(3) 0.33316(19) 0.0524(11) Uani 1 1 d . . . . . 
O9 O 1.0048(4) -0.0180(4) 0.4266(2) 0.0600(13) Uani 1 1 d . . . . . 
O10 O 0.9845(4) 0.1982(3) 0.27918(16) 0.0464(10) Uani 1 1 d . . . . . 
O11 O 1.0889(4) 0.3395(4) 0.22028(17) 0.0505(11) Uani 1 1 d . . . . . 
O12 O 1.1267(4) 0.4372(4) 0.27883(19) 0.0543(12) Uani 1 1 d . . . . . 
O13 O 0.8606(4) 0.3949(3) 0.21455(17) 0.0453(10) Uani 1 1 d . . . . . 
O14 O 0.6642(6) 0.3545(5) 0.1211(2) 0.0778(17) Uani 1 1 d . . . . . 
O15 O 0.6450(5) 0.2071(5) 0.1574(2) 0.0699(15) Uani 1 1 d . . . . . 
O16 O 0.7605(5) 0.0279(4) 0.2148(2) 0.0656(14) Uani 1 1 d . . . . . 
O17 O 0.9299(5) -0.0475(4) 0.2399(2) 0.0672(15) Uani 1 1 d . . . . . 
O18 O 0.8962(5) -0.0055(4) -0.2249(2) 0.0687(14) Uani 1 1 d . . . . . 
O19 O 0.8585(5) -0.1386(4) -0.1796(2) 0.0681(14) Uani 1 1 d . . . . . 
O20 O 0.9771(5) -0.3170(4) -0.12258(19) 0.0642(14) Uani 1 1 d . . . . . 
O21 O 1.1498(5) -0.3852(5) -0.10174(19) 0.0675(14) Uani 1 1 d . . . . . 
O22 O 0.9538(12) 0.1048(13) 0.1004(5) 0.183(6) Uani 1 1 d . . . . . 
O23 O 0.649(3) 0.483(2) 0.5075(8) 0.361(19) Uani 1 1 d . . . . . 
O24 O 0.5692(12) 0.1813(9) -0.2903(6) 0.172(5) Uani 1 1 d . . . . . 
O25 O 0.286(5) 0.575(2) 0.1302(13) 0.58(3) Uani 1 1 d D U . . . 
N1 N 0.5816(6) 0.1746(7) -0.1038(3) 0.074(2) Uani 1 1 d . . . . . 
N2 N 0.8954(7) -0.3229(5) 0.1561(2) 0.0663(18) Uani 1 1 d . . . . . 
N3 N 1.0636(15) -0.0315(11) 0.0606(5) 0.149(5) Uani 1 1 d . . . . . 
N4 N 0.6861(7) 0.4372(7) 0.4238(3) 0.086(2) Uani 1 1 d . . . . . 
N5 N 0.6121(10) 0.0042(8) -0.2675(5) 0.120(4) Uani 1 1 d . . . . . 
N6 N 0.3286(16) 0.4005(19) 0.1509(6) 0.264(10) Uani 1 1 d D U . . . 
C1 C 0.5789(5) 0.4009(5) 0.2614(2) 0.0438(14) Uani 1 1 d . . . . . 
C2 C 0.5440(5) 0.5118(5) 0.2533(2) 0.0447(14) Uani 1 1 d . . . . . 
C3 C 0.4476(6) 0.5775(5) 0.2785(3) 0.0490(16) Uani 1 1 d . . . . . 
H3 H 0.4299 0.6487 0.2726 0.059 Uiso 1 1 calc R U . . . 
C4 C 0.3768(6) 0.5391(6) 0.3124(3) 0.0515(16) Uani 1 1 d . . . . . 
C5 C 0.4106(5) 0.4311(6) 0.3221(3) 0.0505(16) Uani 1 1 d . . . . . 
H5 H 0.3673 0.4027 0.3452 0.061 Uiso 1 1 calc R U . . . 
C6 C 0.5061(6) 0.3652(5) 0.2985(3) 0.0468(15) Uani 1 1 d . . . . . 
C7 C 0.2685(6) 0.6168(6) 0.3384(3) 0.0619(19) Uani 1 1 d . . . . . 
C8 C 0.2945(9) 0.6800(8) 0.3718(5) 0.092(3) Uani 1 1 d . . . . . 
H8A H 0.3394 0.6342 0.3983 0.138 Uiso 1 1 calc R U . . . 
H8B H 0.3328 0.7193 0.3506 0.138 Uiso 1 1 calc R U . . . 
H8C H 0.2279 0.7264 0.3877 0.138 Uiso 1 1 calc R U . . . 
C9 C 0.2016(8) 0.5613(8) 0.3720(4) 0.089(3) Uani 1 1 d . . . . . 
H9A H 0.1844 0.5210 0.3515 0.133 Uiso 1 1 calc R U . . . 
H9B H 0.2427 0.5164 0.3999 0.133 Uiso 1 1 calc R U . . . 
H9C H 0.1352 0.6114 0.3861 0.133 Uiso 1 1 calc R U . . . 
C10 C 0.1974(9) 0.6870(10) 0.2959(5) 0.118(5) Uani 1 1 d . . . . . 
H10A H 0.1820 0.6455 0.2753 0.178 Uiso 1 1 calc R U . . . 
H10B H 0.1302 0.7334 0.3114 0.178 Uiso 1 1 calc R U . . . 
H10C H 0.2350 0.7263 0.2742 0.178 Uiso 1 1 calc R U . . . 
C11 C 0.7547(6) 0.1395(5) 0.3448(3) 0.0457(15) Uani 1 1 d . . . . . 
C12 C 0.6403(5) 0.1814(5) 0.3613(2) 0.0442(14) Uani 1 1 d . . . . . 
C13 C 0.6011(7) 0.1868(6) 0.4131(3) 0.0567(18) Uani 1 1 d . . . . . 
H13 H 0.5260 0.2154 0.4211 0.068 Uiso 1 1 calc R U . . . 
C14 C 0.6691(6) 0.1514(6) 0.4540(3) 0.0580(18) Uani 1 1 d . . . . . 
C15 C 0.7797(6) 0.1097(6) 0.4390(3) 0.0553(17) Uani 1 1 d . . . . . 
H15 H 0.8280 0.0851 0.4647 0.066 Uiso 1 1 calc R U . . . 
C16 C 0.8233(5) 0.1024(5) 0.3876(3) 0.0454(15) Uani 1 1 d . . . . . 
C17 C 0.6183(8) 0.1588(7) 0.5126(3) 0.070(2) Uani 1 1 d . . . . . 
C18 C 0.7072(11) 0.1172(13) 0.5488(4) 0.126(5) Uani 1 1 d . . . . . 
H18A H 0.7509 0.0460 0.5447 0.189 Uiso 1 1 calc R U . . . 
H18B H 0.7521 0.1571 0.5409 0.189 Uiso 1 1 calc R U . . . 
H18C H 0.6754 0.1220 0.5839 0.189 Uiso 1 1 calc R U . . . 
C19 C 0.5472(11) 0.0928(11) 0.5245(4) 0.108(4) Uani 1 1 d . . . . . 
H19A H 0.4903 0.1194 0.5013 0.162 Uiso 1 1 calc R U . . . 
H19B H 0.5919 0.0221 0.5198 0.162 Uiso 1 1 calc R U . . . 
H19C H 0.5153 0.0962 0.5596 0.162 Uiso 1 1 calc R U . . . 
C20 C 0.5449(13) 0.2724(11) 0.5170(5) 0.126(5) Uani 1 1 d . . . . . 
H20A H 0.4895 0.2955 0.4932 0.188 Uiso 1 1 calc R U . . . 
H20B H 0.5113 0.2789 0.5518 0.188 Uiso 1 1 calc R U . . . 
H20C H 0.5881 0.3140 0.5088 0.188 Uiso 1 1 calc R U . . . 
C21 C 1.0177(5) 0.2109(5) 0.3221(2) 0.0405(13) Uani 1 1 d . . . . . 
C22 C 1.0162(5) 0.1483(5) 0.3704(3) 0.0449(14) Uani 1 1 d . . . . . 
C23 C 1.0507(6) 0.1639(6) 0.4156(3) 0.0530(17) Uani 1 1 d . . . . . 
H23 H 1.0476 0.1208 0.4463 0.064 Uiso 1 1 calc R U . . . 
C24 C 1.0896(6) 0.2430(6) 0.4155(3) 0.0562(18) Uani 1 1 d . . . . . 
C25 C 1.0910(6) 0.3045(6) 0.3680(2) 0.0489(16) Uani 1 1 d . . . . . 
H25 H 1.1156 0.3578 0.3662 0.059 Uiso 1 1 calc R U . . . 
C26 C 1.0580(6) 0.2905(5) 0.3237(2) 0.0460(15) Uani 1 1 d . . . . . 
C27 C 1.1239(8) 0.2620(6) 0.4653(3) 0.066(2) Uani 1 1 d . . . . . 
C28 C 1.1125(17) 0.1933(13) 0.5094(5) 0.153(6) Uani 1 1 d . U . . . 
H28A H 1.0380 0.1992 0.5153 0.229 Uiso 1 1 calc R U . . . 
H28B H 1.1591 0.1235 0.5038 0.229 Uiso 1 1 calc R U . . . 
H28C H 1.1326 0.2104 0.5392 0.229 Uiso 1 1 calc R U . . . 
C29 C 1.2415(12) 0.2565(14) 0.4537(5) 0.130(5) Uani 1 1 d . . . . . 
H29A H 1.2455 0.3043 0.4235 0.195 Uiso 1 1 calc R U . . . 
H29B H 1.2629 0.2744 0.4828 0.195 Uiso 1 1 calc R U . . . 
H29C H 1.2894 0.1875 0.4474 0.195 Uiso 1 1 calc R U . . . 
C30 C 1.0641(15) 0.3758(12) 0.4736(6) 0.144(6) Uani 1 1 d . . . . . 
H30A H 1.0745 0.4190 0.4426 0.216 Uiso 1 1 calc R U . . . 
H30B H 0.9876 0.3907 0.4817 0.216 Uiso 1 1 calc R U . . . 
H30C H 1.0926 0.3894 0.5018 0.216 Uiso 1 1 calc R U . . . 
C31 C 0.8398(5) 0.4720(5) 0.2421(2) 0.0384(13) Uani 1 1 d . . . . . 
C32 C 0.9208(5) 0.4795(5) 0.2696(2) 0.0424(14) Uani 1 1 d . . . . . 
C33 C 0.8993(6) 0.5568(5) 0.3005(3) 0.0497(16) Uani 1 1 d . . . . . 
H33 H 0.9549 0.5559 0.3182 0.060 Uiso 1 1 calc R U . . . 
C34 C 0.7937(6) 0.6376(5) 0.3056(3) 0.0502(16) Uani 1 1 d . . . . . 
C35 C 0.7155(6) 0.6345(5) 0.2787(2) 0.0476(15) Uani 1 1 d . . . . . 
H35 H 0.6459 0.6860 0.2813 0.057 Uiso 1 1 calc R U . . . 
C36 C 0.7359(5) 0.5563(5) 0.2470(2) 0.0404(13) Uani 1 1 d . . . . . 
C37 C 0.7705(6) 0.7214(6) 0.3436(3) 0.0560(18) Uani 1 1 d . . . . . 
C38 C 0.7363(14) 0.6748(10) 0.3975(4) 0.123(5) Uani 1 1 d . . . . . 
H38A H 0.7947 0.6113 0.4085 0.184 Uiso 1 1 calc R U . . . 
H38B H 0.7203 0.7230 0.4219 0.184 Uiso 1 1 calc R U . . . 
H38C H 0.6726 0.6611 0.3955 0.184 Uiso 1 1 calc R U . . . 
C39 C 0.8698(10) 0.7467(9) 0.3454(4) 0.095(3) Uani 1 1 d . . . . . 
H39A H 0.9298 0.6845 0.3562 0.143 Uiso 1 1 calc R U . . . 
H39B H 0.8890 0.7761 0.3115 0.143 Uiso 1 1 calc R U . . . 
H39C H 0.8531 0.7956 0.3695 0.143 Uiso 1 1 calc R U . . . 
C40 C 0.6776(11) 0.8219(8) 0.3263(5) 0.111(4) Uani 1 1 d . . . . . 
H40A H 0.6137 0.8081 0.3249 0.167 Uiso 1 1 calc R U . . . 
H40B H 0.6623 0.8703 0.3506 0.167 Uiso 1 1 calc R U . . . 
H40C H 0.6983 0.8507 0.2926 0.167 Uiso 1 1 calc R U . . . 
C41 C 0.6382(6) 0.2767(6) 0.1209(3) 0.0585(18) Uani 1 1 d . . . . . 
C42 C 0.6003(7) 0.2712(6) 0.0698(3) 0.0595(19) Uani 1 1 d . . . . . 
C43 C 0.5942(10) 0.3446(9) 0.0293(4) 0.093(3) Uani 1 1 d . . . . . 
H43 H 0.6145 0.3991 0.0317 0.111 Uiso 1 1 calc R U . . . 
C44 C 0.5558(10) 0.3380(9) -0.0181(4) 0.097(3) Uani 1 1 d . . . . . 
H44 H 0.5490 0.3899 -0.0460 0.116 Uiso 1 1 calc R U . . . 
C45 C 0.5297(7) 0.2575(6) -0.0222(3) 0.062(2) Uani 1 1 d . . . . . 
C46 C 0.5379(9) 0.1840(7) 0.0182(4) 0.082(3) Uani 1 1 d . . . . . 
H46 H 0.5188 0.1292 0.0152 0.098 Uiso 1 1 calc R U . . . 
C47 C 0.5740(9) 0.1868(7) 0.0649(4) 0.080(3) Uani 1 1 d . . . . . 
H47 H 0.5807 0.1339 0.0922 0.096 Uiso 1 1 calc R U . . . 
C48 C 0.4903(8) 0.2530(8) -0.0734(3) 0.079(3) Uani 1 1 d . . . . . 
H48A H 0.4278 0.2332 -0.0662 0.094 Uiso 1 1 calc R U . . . 
H48B H 0.4679 0.3209 -0.0938 0.094 Uiso 1 1 calc R U . . . 
C49 C 0.6509(10) 0.2048(7) -0.1374(4) 0.089(3) Uani 1 1 d . . . . . 
H49 H 0.6429 0.2738 -0.1411 0.107 Uiso 1 1 calc R U . . . 
C50 C 0.7354(8) 0.1368(7) -0.1674(3) 0.074(2) Uani 1 1 d . . . . . 
H50 H 0.7816 0.1603 -0.1912 0.089 Uiso 1 1 calc R U . . . 
C51 C 0.7483(6) 0.0339(6) -0.1605(3) 0.0596(19) Uani 1 1 d . . . . . 
C52 C 0.6786(9) 0.0023(8) -0.1249(4) 0.083(3) Uani 1 1 d . . . . . 
H52 H 0.6877 -0.0671 -0.1190 0.100 Uiso 1 1 calc R U . . . 
C53 C 0.5934(9) 0.0754(9) -0.0975(4) 0.090(3) Uani 1 1 d . . . . . 
H53 H 0.5444 0.0544 -0.0744 0.108 Uiso 1 1 calc R U . . . 
C54 C 0.8418(6) -0.0458(6) -0.1908(3) 0.0574(18) Uani 1 1 d . . . . . 
C55 C 0.8505(7) -0.0466(6) 0.2196(3) 0.0566(18) Uani 1 1 d . . . . . 
C56 C 0.8646(6) -0.1454(5) 0.1985(3) 0.0500(16) Uani 1 1 d . . . . . 
C57 C 0.7834(7) -0.1490(6) 0.1728(3) 0.063(2) Uani 1 1 d . . . . . 
H57 H 0.7181 -0.0918 0.1695 0.075 Uiso 1 1 calc R U . . . 
C58 C 0.7997(7) -0.2384(6) 0.1519(3) 0.063(2) Uani 1 1 d . . . . . 
H58 H 0.7447 -0.2405 0.1348 0.076 Uiso 1 1 calc R U . . . 
C59 C 0.9777(8) -0.3214(6) 0.1815(3) 0.065(2) Uani 1 1 d . . . . . 
H59 H 1.0421 -0.3797 0.1848 0.078 Uiso 1 1 calc R U . . . 
C60 C 0.9641(7) -0.2319(6) 0.2023(3) 0.0606(19) Uani 1 1 d . . . . . 
H60 H 1.0202 -0.2297 0.2184 0.073 Uiso 1 1 calc R U . . . 
C61 C 0.9161(8) -0.4177(6) 0.1304(3) 0.065(2) Uani 1 1 d . . . . . 
H61A H 0.8512 -0.4338 0.1357 0.078 Uiso 1 1 calc R U . . . 
H61B H 0.9753 -0.4769 0.1457 0.078 Uiso 1 1 calc R U . . . 
C62 C 0.9462(6) -0.3951(5) 0.0717(2) 0.0479(16) Uani 1 1 d . . . . . 
C63 C 0.8756(8) -0.3740(8) 0.0365(4) 0.081(3) Uani 1 1 d . . . . . 
H63 H 0.8047 -0.3690 0.0474 0.097 Uiso 1 1 calc R U . . . 
C64 C 0.9061(7) -0.3595(8) -0.0158(3) 0.072(2) Uani 1 1 d . . . . . 
H64 H 0.8561 -0.3468 -0.0398 0.086 Uiso 1 1 calc R U . . . 
C65 C 1.0109(7) -0.3635(6) -0.0333(3) 0.0579(18) Uani 1 1 d . . . . . 
C66 C 1.0799(9) -0.3790(10) 0.0035(3) 0.090(3) Uani 1 1 d . . . . . 
H66 H 1.1496 -0.3797 -0.0064 0.108 Uiso 1 1 calc R U . . . 
C67 C 1.0458(10) -0.3937(9) 0.0558(3) 0.092(3) Uani 1 1 d . . . . . 
H67 H 1.0930 -0.4027 0.0805 0.110 Uiso 1 1 calc R U . . . 
C68 C 1.0469(6) -0.3534(5) -0.0902(3) 0.0521(16) Uani 1 1 d . . . . . 
C69 C 1.022(3) 0.058(2) 0.0772(11) 0.243(17) Uani 1 1 d . . . . . 
H69 H 1.0668 0.0938 0.0646 0.292 Uiso 1 1 calc R U . . . 
C70 C 1.1563(19) -0.087(2) 0.0247(12) 0.283(18) Uani 1 1 d . . . . . 
H70A H 1.1573 -0.1552 0.0238 0.424 Uiso 1 1 calc R U . . . 
H70B H 1.1482 -0.0495 -0.0095 0.424 Uiso 1 1 calc R U . . . 
H70C H 1.2234 -0.0938 0.0365 0.424 Uiso 1 1 calc R U . . . 
C71 C 0.982(3) -0.079(3) 0.0719(15) 0.42(3) Uani 1 1 d . . . . . 
H71A H 1.0119 -0.1460 0.0598 0.637 Uiso 1 1 calc R U . . . 
H71B H 0.9634 -0.0874 0.1087 0.637 Uiso 1 1 calc R U . . . 
H71C H 0.9179 -0.0357 0.0547 0.637 Uiso 1 1 calc R U . . . 
C72 C 0.696(3) 0.449(2) 0.4688(8) 0.237(15) Uani 1 1 d . . . . . 
H72 H 0.7703 0.4193 0.4737 0.285 Uiso 1 1 calc R U . . . 
C73 C 0.7676(17) 0.3850(13) 0.3861(9) 0.209(12) Uani 1 1 d . . . . . 
H73A H 0.7344 0.3893 0.3554 0.314 Uiso 1 1 calc R U . . . 
H73B H 0.8200 0.4169 0.3778 0.314 Uiso 1 1 calc R U . . . 
H73C H 0.8036 0.3135 0.3997 0.314 Uiso 1 1 calc R U . . . 
C74 C 0.5748(17) 0.4874(15) 0.4072(8) 0.178(8) Uani 1 1 d . . . . . 
H74A H 0.5752 0.4741 0.3725 0.267 Uiso 1 1 calc R U . . . 
H74B H 0.5274 0.4601 0.4302 0.267 Uiso 1 1 calc R U . . . 
H74C H 0.5490 0.5608 0.4080 0.267 Uiso 1 1 calc R U . . . 
C75 C 0.613(2) 0.095(2) -0.2860(10) 0.206(10) Uani 1 1 d . U . . . 
H75 H 0.6820 0.0828 -0.3035 0.248 Uiso 1 1 calc R U . . . 
C76 C 0.533(2) -0.010(2) -0.2280(8) 0.233(14) Uani 1 1 d . . . . . 
H76A H 0.5467 -0.0824 -0.2201 0.350 Uiso 1 1 calc R U . . . 
H76B H 0.5376 0.0163 -0.1975 0.350 Uiso 1 1 calc R U . . . 
H76C H 0.4615 0.0269 -0.2399 0.350 Uiso 1 1 calc R U . . . 
C77 C 0.685(2) -0.0817(19) -0.2848(15) 0.31(2) Uani 1 1 d . . . . . 
H77A H 0.6708 -0.1404 -0.2665 0.462 Uiso 1 1 calc R U . . . 
H77B H 0.6802 -0.0780 -0.3212 0.462 Uiso 1 1 calc R U . . . 
H77C H 0.7569 -0.0890 -0.2791 0.462 Uiso 1 1 calc R U . . . 
C78 C 0.301(2) 0.5021(18) 0.1644(8) 0.271(10) Uani 1 1 d D U . . . 
H78 H 0.2945 0.5124 0.1990 0.325 Uiso 1 1 calc R U . . . 
C79 C 0.3650(16) 0.3179(18) 0.1894(7) 0.254(10) Uani 1 1 d D U . . . 
H79A H 0.3752 0.3421 0.2194 0.381 Uiso 1 1 calc R U . . . 
H79B H 0.3120 0.2869 0.1984 0.381 Uiso 1 1 calc R U . . . 
H79C H 0.4330 0.2675 0.1770 0.381 Uiso 1 1 calc R U . . . 
C80 C 0.3047(19) 0.396(2) 0.1019(8) 0.283(11) Uani 1 1 d D U . . . 
H80A H 0.2811 0.4641 0.0827 0.425 Uiso 1 1 calc R U . . . 
H80B H 0.3688 0.3506 0.0838 0.425 Uiso 1 1 calc R U . . . 
H80C H 0.2478 0.3700 0.1052 0.425 Uiso 1 1 calc R U . . . 
  
  
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
  
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Co1 O14 2.034(5) . ? 
Co1 O21 2.045(6) 2_755 ? 
Co1 O13 2.089(4) . ? 
Co1 O4 2.114(5) . ? 
Co1 O2 2.124(5) . ? 
Co1 O1 2.250(5) . ? 
Co2 O16 2.038(5) . ? 
Co2 O15 2.076(5) . ? 
Co2 O5 2.112(5) . ? 
Co2 O7 2.112(4) . ? 
Co2 O4 2.146(5) . ? 
Co2 O1 2.232(5) . ? 
Co3 O17 2.046(5) . ? 
Co3 O18 2.049(6) 2_755 ? 
Co3 O7 2.082(5) . ? 
Co3 O10 2.112(4) . ? 
Co3 O8 2.142(5) . ? 
Co3 O1 2.273(5) . ? 
Co4 O20 2.074(5) 2_755 ? 
Co4 O19 2.073(6) 2_755 ? 
Co4 O13 2.111(5) . ? 
Co4 O11 2.126(5) . ? 
Co4 O10 2.134(4) . ? 
Co4 O1 2.224(5) . ? 
S1 O3 1.440(5) . ? 
S1 O2 1.479(5) . ? 
S1 C36 1.781(6) . ? 
S1 C2 1.780(7) . ? 
S2 O6 1.444(5) . ? 
S2 O5 1.471(5) . ? 
S2 C12 1.802(6) . ? 
S2 C6 1.800(7) . ? 
S3 O9 1.427(5) . ? 
S3 O8 1.457(5) . ? 
S3 C16 1.784(7) . ? 
S3 C22 1.794(7) . ? 
S4 O12 1.451(5) . ? 
S4 O11 1.468(5) . ? 
S4 C32 1.794(7) . ? 
S4 C26 1.796(7) . ? 
O4 C1 1.308(8) . ? 
O7 C11 1.309(8) . ? 
O10 C21 1.337(7) . ? 
O13 C31 1.331(7) . ? 
O14 C41 1.285(9) . ? 
O15 C41 1.237(9) . ? 
O16 C55 1.253(9) . ? 
O17 C55 1.254(9) . ? 
O18 C54 1.275(9) . ? 
O18 Co3 2.049(6) 2_755 ? 
O19 C54 1.233(9) . ? 
O19 Co4 2.073(6) 2_755 ? 
O20 C68 1.250(9) . ? 
O20 Co4 2.074(5) 2_755 ? 
O21 C68 1.276(9) . ? 
O21 Co1 2.045(6) 2_755 ? 
O22 C69 1.07(3) . ? 
O23 C72 1.19(3) . ? 
O24 C75 1.12(3) . ? 
O25 C78 1.215(10) . ? 
N1 C49 1.331(14) . ? 
N1 C53 1.335(13) . ? 
N1 C48 1.519(11) . ? 
N2 C58 1.365(11) . ? 
N2 C59 1.380(11) . ? 
N2 C61 1.517(9) . ? 
N3 C69 1.29(2) . ? 
N3 C70 1.48(3) . ? 
N3 C71 1.47(4) . ? 
N4 C72 1.26(2) . ? 
N4 C73 1.419(18) . ? 
N4 C74 1.471(19) . ? 
N5 C75 1.30(3) . ? 
N5 C77 1.33(2) . ? 
N5 C76 1.42(2) . ? 
N6 C79 1.382(10) . ? 
N6 C80 1.391(10) . ? 
N6 C78 1.43(2) . ? 
C1 C2 1.437(9) . ? 
C1 C6 1.450(9) . ? 
C2 C3 1.406(10) . ? 
C3 C4 1.411(10) . ? 
C3 H3 0.9300 . ? 
C4 C5 1.400(10) . ? 
C4 C7 1.575(10) . ? 
C5 C6 1.383(10) . ? 
C5 H5 0.9300 . ? 
C7 C8 1.520(12) . ? 
C7 C10 1.522(13) . ? 
C7 C9 1.516(12) . ? 
C8 H8A 0.9600 . ? 
C8 H8B 0.9600 . ? 
C8 H8C 0.9600 . ? 
C9 H9A 0.9600 . ? 
C9 H9B 0.9600 . ? 
C9 H9C 0.9600 . ? 
C10 H10A 0.9600 . ? 
C10 H10B 0.9600 . ? 
C10 H10C 0.9600 . ? 
C11 C12 1.435(10) . ? 
C11 C16 1.449(9) . ? 
C12 C13 1.387(10) . ? 
C13 C14 1.406(11) . ? 
C13 H13 0.9300 . ? 
C14 C15 1.385(11) . ? 
C14 C17 1.592(11) . ? 
C15 C16 1.394(10) . ? 
C15 H15 0.9300 . ? 
C17 C18 1.501(15) . ? 
C17 C20 1.531(16) . ? 
C17 C19 1.552(14) . ? 
C18 H18A 0.9600 . ? 
C18 H18B 0.9600 . ? 
C18 H18C 0.9600 . ? 
C19 H19A 0.9600 . ? 
C19 H19B 0.9600 . ? 
C19 H19C 0.9600 . ? 
C20 H20A 0.9600 . ? 
C20 H20B 0.9600 . ? 
C20 H20C 0.9600 . ? 
C21 C22 1.418(9) . ? 
C21 C26 1.443(9) . ? 
C22 C23 1.417(9) . ? 
C23 C24 1.414(10) . ? 
C23 H23 0.9300 . ? 
C24 C25 1.395(10) . ? 
C24 C27 1.549(10) . ? 
C25 C26 1.374(9) . ? 
C25 H25 0.9300 . ? 
C27 C28 1.411(15) . ? 
C27 C29 1.535(16) . ? 
C27 C30 1.528(16) . ? 
C28 H28A 0.9600 . ? 
C28 H28B 0.9600 . ? 
C28 H28C 0.9600 . ? 
C29 H29A 0.9600 . ? 
C29 H29B 0.9600 . ? 
C29 H29C 0.9600 . ? 
C30 H30A 0.9600 . ? 
C30 H30B 0.9600 . ? 
C30 H30C 0.9600 . ? 
C31 C32 1.437(8) . ? 
C31 C36 1.435(9) . ? 
C32 C33 1.388(9) . ? 
C33 C34 1.427(10) . ? 
C33 H33 0.9300 . ? 
C34 C35 1.367(10) . ? 
C34 C37 1.591(9) . ? 
C35 C36 1.418(9) . ? 
C35 H35 0.9300 . ? 
C37 C40 1.521(14) . ? 
C37 C39 1.521(13) . ? 
C37 C38 1.542(13) . ? 
C38 H38A 0.9600 . ? 
C38 H38B 0.9600 . ? 
C38 H38C 0.9600 . ? 
C39 H39A 0.9600 . ? 
C39 H39B 0.9600 . ? 
C39 H39C 0.9600 . ? 
C40 H40A 0.9600 . ? 
C40 H40B 0.9600 . ? 
C40 H40C 0.9600 . ? 
C41 C42 1.529(10) . ? 
C42 C43 1.339(13) . ? 
C42 C47 1.407(12) . ? 
C43 C44 1.447(13) . ? 
C43 H43 0.9300 . ? 
C44 C45 1.346(14) . ? 
C44 H44 0.9300 . ? 
C45 C46 1.336(13) . ? 
C45 C48 1.537(10) . ? 
C46 C47 1.395(12) . ? 
C46 H46 0.9300 . ? 
C47 H47 0.9300 . ? 
C48 H48A 0.9700 . ? 
C48 H48B 0.9700 . ? 
C49 C50 1.401(14) . ? 
C49 H49 0.9300 . ? 
C50 C51 1.383(12) . ? 
C50 H50 0.9300 . ? 
C51 C52 1.372(13) . ? 
C51 C54 1.540(11) . ? 
C52 C53 1.404(13) . ? 
C52 H52 0.9300 . ? 
C53 H53 0.9300 . ? 
C55 C56 1.529(9) . ? 
C56 C57 1.385(10) . ? 
C56 C60 1.408(11) . ? 
C57 C58 1.394(10) . ? 
C57 H57 0.9300 . ? 
C58 H58 0.9300 . ? 
C59 C60 1.404(11) . ? 
C59 H59 0.9300 . ? 
C60 H60 0.9300 . ? 
C61 C62 1.547(9) . ? 
C61 H61A 0.9700 . ? 
C61 H61B 0.9700 . ? 
C62 C63 1.332(12) . ? 
C62 C67 1.349(13) . ? 
C63 C64 1.380(12) . ? 
C63 H63 0.9300 . ? 
C64 C65 1.395(12) . ? 
C64 H64 0.9300 . ? 
C65 C66 1.367(12) . ? 
C65 C68 1.504(10) . ? 
C66 C67 1.391(13) . ? 
C66 H66 0.9300 . ? 
C67 H67 0.9300 . ? 
C69 H69 0.9300 . ? 
C70 H70A 0.9600 . ? 
C70 H70B 0.9600 . ? 
C70 H70C 0.9600 . ? 
C71 H71A 0.9600 . ? 
C71 H71B 0.9600 . ? 
C71 H71C 0.9600 . ? 
C72 H72 0.9300 . ? 
C73 H73A 0.9600 . ? 
C73 H73B 0.9600 . ? 
C73 H73C 0.9600 . ? 
C74 H74A 0.9600 . ? 
C74 H74B 0.9600 . ? 
C74 H74C 0.9600 . ? 
C75 H75 0.9300 . ? 
C76 H76A 0.9600 . ? 
C76 H76B 0.9600 . ? 
C76 H76C 0.9600 . ? 
C77 H77A 0.9600 . ? 
C77 H77B 0.9600 . ? 
C77 H77C 0.9600 . ? 
C78 H78 0.9300 . ? 
C79 H79A 0.9600 . ? 
C79 H79B 0.9600 . ? 
C79 H79C 0.9600 . ? 
C80 H80A 0.9600 . ? 
C80 H80B 0.9600 . ? 
C80 H80C 0.9600 . ? 
  
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 
O14 Co1 O21 81.5(2) . 2_755 ? 
O14 Co1 O13 171.2(2) . . ? 
O21 Co1 O13 93.7(2) 2_755 . ? 
O14 Co1 O4 94.6(2) . . ? 
O21 Co1 O4 176.0(2) 2_755 . ? 
O13 Co1 O4 90.23(18) . . ? 
O14 Co1 O2 86.6(2) . . ? 
O21 Co1 O2 90.4(2) 2_755 . ? 
O13 Co1 O2 86.03(17) . . ? 
O4 Co1 O2 90.32(18) . . ? 
O14 Co1 O1 104.8(2) . . ? 
O21 Co1 O1 96.3(2) 2_755 . ? 
O13 Co1 O1 83.09(17) . . ? 
O4 Co1 O1 83.65(18) . . ? 
O2 Co1 O1 167.53(16) . . ? 
O16 Co2 O15 82.4(2) . . ? 
O16 Co2 O5 89.2(2) . . ? 
O15 Co2 O5 91.2(2) . . ? 
O16 Co2 O7 92.9(2) . . ? 
O15 Co2 O7 174.9(2) . . ? 
O5 Co2 O7 86.73(18) . . ? 
O16 Co2 O4 177.1(2) . . ? 
O15 Co2 O4 96.9(2) . . ? 
O5 Co2 O4 88.00(17) . . ? 
O7 Co2 O4 87.71(18) . . ? 
O16 Co2 O1 99.6(2) . . ? 
O15 Co2 O1 99.4(2) . . ? 
O5 Co2 O1 167.02(17) . . ? 
O7 Co2 O1 83.28(18) . . ? 
O4 Co2 O1 83.35(17) . . ? 
O17 Co3 O18 81.8(2) . 2_755 ? 
O17 Co3 O7 93.5(2) . . ? 
O18 Co3 O7 175.0(2) 2_755 . ? 
O17 Co3 O10 175.7(2) . . ? 
O18 Co3 O10 93.9(2) 2_755 . ? 
O7 Co3 O10 90.73(19) . . ? 
O17 Co3 O8 90.6(2) . . ? 
O18 Co3 O8 90.4(2) 2_755 . ? 
O7 Co3 O8 87.92(19) . . ? 
O10 Co3 O8 88.41(17) . . ? 
O17 Co3 O1 99.4(2) . . ? 
O18 Co3 O1 99.5(2) 2_755 . ? 
O7 Co3 O1 82.95(18) . . ? 
O10 Co3 O1 82.20(17) . . ? 
O8 Co3 O1 166.78(18) . . ? 
O20 Co4 O19 81.6(2) 2_755 2_755 ? 
O20 Co4 O13 93.2(2) 2_755 . ? 
O19 Co4 O13 173.6(2) 2_755 . ? 
O20 Co4 O11 88.9(2) 2_755 . ? 
O19 Co4 O11 91.1(2) 2_755 . ? 
O13 Co4 O11 85.01(18) . . ? 
O20 Co4 O10 176.5(2) 2_755 . ? 
O19 Co4 O10 95.7(2) 2_755 . ? 
O13 Co4 O10 89.33(18) . . ? 
O11 Co4 O10 88.94(17) . . ? 
O20 Co4 O1 99.8(2) 2_755 . ? 
O19 Co4 O1 101.3(2) 2_755 . ? 
O13 Co4 O1 83.21(18) . . ? 
O11 Co4 O1 165.71(18) . . ? 
O10 Co4 O1 82.87(17) . . ? 
O3 S1 O2 114.7(3) . . ? 
O3 S1 C36 107.9(3) . . ? 
O2 S1 C36 108.8(3) . . ? 
O3 S1 C2 108.4(3) . . ? 
O2 S1 C2 109.7(3) . . ? 
C36 S1 C2 107.0(3) . . ? 
O6 S2 O5 116.1(3) . . ? 
O6 S2 C12 107.4(3) . . ? 
O5 S2 C12 109.5(3) . . ? 
O6 S2 C6 107.0(3) . . ? 
O5 S2 C6 109.3(3) . . ? 
C12 S2 C6 107.1(3) . . ? 
O9 S3 O8 115.5(3) . . ? 
O9 S3 C16 106.9(3) . . ? 
O8 S3 C16 110.2(3) . . ? 
O9 S3 C22 107.4(3) . . ? 
O8 S3 C22 109.7(3) . . ? 
C16 S3 C22 106.7(3) . . ? 
O12 S4 O11 115.2(3) . . ? 
O12 S4 C32 107.3(3) . . ? 
O11 S4 C32 110.0(3) . . ? 
O12 S4 C26 107.8(3) . . ? 
O11 S4 C26 111.1(3) . . ? 
C32 S4 C26 104.8(3) . . ? 
Co4 O1 Co2 148.2(2) . . ? 
Co4 O1 Co1 86.28(17) . . ? 
Co2 O1 Co1 84.14(18) . . ? 
Co4 O1 Co3 85.60(17) . . ? 
Co2 O1 Co3 85.35(17) . . ? 
Co1 O1 Co3 145.5(2) . . ? 
S1 O2 Co1 119.1(3) . . ? 
C1 O4 Co1 130.5(4) . . ? 
C1 O4 Co2 133.2(4) . . ? 
Co1 O4 Co2 89.64(17) . . ? 
S2 O5 Co2 120.5(3) . . ? 
C11 O7 Co3 133.1(4) . . ? 
C11 O7 Co2 133.3(4) . . ? 
Co3 O7 Co2 93.47(18) . . ? 
S3 O8 Co3 118.8(3) . . ? 
C21 O10 Co3 132.1(4) . . ? 
C21 O10 Co4 132.9(4) . . ? 
Co3 O10 Co4 92.04(16) . . ? 
S4 O11 Co4 120.4(3) . . ? 
C31 O13 Co1 132.0(4) . . ? 
C31 O13 Co4 134.5(4) . . ? 
Co1 O13 Co4 93.49(17) . . ? 
C41 O14 Co1 125.8(5) . . ? 
C41 O15 Co2 128.4(5) . . ? 
C55 O16 Co2 128.5(5) . . ? 
C55 O17 Co3 127.5(5) . . ? 
C54 O18 Co3 128.4(5) . 2_755 ? 
C54 O19 Co4 125.3(5) . 2_755 ? 
C68 O20 Co4 126.3(5) . 2_755 ? 
C68 O21 Co1 130.2(5) . 2_755 ? 
C49 N1 C53 119.3(8) . . ? 
C49 N1 C48 119.9(9) . . ? 
C53 N1 C48 120.8(9) . . ? 
C58 N2 C59 120.4(6) . . ? 
C58 N2 C61 120.8(7) . . ? 
C59 N2 C61 118.6(8) . . ? 
C69 N3 C70 138(3) . . ? 
C69 N3 C71 108(3) . . ? 
C70 N3 C71 112(3) . . ? 
C72 N4 C73 129(2) . . ? 
C72 N4 C74 116(2) . . ? 
C73 N4 C74 115.3(15) . . ? 
C75 N5 C77 122(2) . . ? 
C75 N5 C76 123(2) . . ? 
C77 N5 C76 115(2) . . ? 
C79 N6 C80 126(2) . . ? 
C79 N6 C78 117.2(13) . . ? 
C80 N6 C78 116.2(13) . . ? 
O4 C1 C2 124.5(6) . . ? 
O4 C1 C6 122.4(6) . . ? 
C2 C1 C6 113.1(6) . . ? 
C3 C2 C1 122.5(6) . . ? 
C3 C2 S1 115.8(5) . . ? 
C1 C2 S1 121.7(5) . . ? 
C2 C3 C4 122.2(6) . . ? 
C2 C3 H3 118.9 . . ? 
C4 C3 H3 118.9 . . ? 
C5 C4 C3 116.4(7) . . ? 
C5 C4 C7 123.8(6) . . ? 
C3 C4 C7 119.8(6) . . ? 
C6 C5 C4 122.2(7) . . ? 
C6 C5 H5 118.9 . . ? 
C4 C5 H5 118.9 . . ? 
C5 C6 C1 123.6(6) . . ? 
C5 C6 S2 115.1(5) . . ? 
C1 C6 S2 121.3(5) . . ? 
C8 C7 C10 110.9(9) . . ? 
C8 C7 C9 108.4(8) . . ? 
C10 C7 C9 106.1(8) . . ? 
C8 C7 C4 110.4(7) . . ? 
C10 C7 C4 108.8(7) . . ? 
C9 C7 C4 112.1(7) . . ? 
C7 C8 H8A 109.5 . . ? 
C7 C8 H8B 109.5 . . ? 
H8A C8 H8B 109.5 . . ? 
C7 C8 H8C 109.5 . . ? 
H8A C8 H8C 109.5 . . ? 
H8B C8 H8C 109.5 . . ? 
C7 C9 H9A 109.5 . . ? 
C7 C9 H9B 109.5 . . ? 
H9A C9 H9B 109.5 . . ? 
C7 C9 H9C 109.5 . . ? 
H9A C9 H9C 109.5 . . ? 
H9B C9 H9C 109.5 . . ? 
C7 C10 H10A 109.5 . . ? 
C7 C10 H10B 109.5 . . ? 
H10A C10 H10B 109.5 . . ? 
C7 C10 H10C 109.5 . . ? 
H10A C10 H10C 109.5 . . ? 
H10B C10 H10C 109.5 . . ? 
O7 C11 C12 123.6(6) . . ? 
O7 C11 C16 123.3(6) . . ? 
C12 C11 C16 113.1(6) . . ? 
C13 C12 C11 122.7(6) . . ? 
C13 C12 S2 114.2(5) . . ? 
C11 C12 S2 123.0(5) . . ? 
C12 C13 C14 123.4(7) . . ? 
C12 C13 H13 118.3 . . ? 
C14 C13 H13 118.3 . . ? 
C15 C14 C13 114.8(7) . . ? 
C15 C14 C17 124.5(7) . . ? 
C13 C14 C17 120.6(7) . . ? 
C14 C15 C16 124.0(6) . . ? 
C14 C15 H15 118.0 . . ? 
C16 C15 H15 118.0 . . ? 
C15 C16 C11 121.9(6) . . ? 
C15 C16 S3 114.9(5) . . ? 
C11 C16 S3 123.2(5) . . ? 
C18 C17 C20 112.4(10) . . ? 
C18 C17 C19 109.5(9) . . ? 
C20 C17 C19 109.0(10) . . ? 
C18 C17 C14 110.4(8) . . ? 
C20 C17 C14 107.6(7) . . ? 
C19 C17 C14 107.8(7) . . ? 
C17 C18 H18A 109.5 . . ? 
C17 C18 H18B 109.5 . . ? 
H18A C18 H18B 109.5 . . ? 
C17 C18 H18C 109.5 . . ? 
H18A C18 H18C 109.5 . . ? 
H18B C18 H18C 109.5 . . ? 
C17 C19 H19A 109.5 . . ? 
C17 C19 H19B 109.5 . . ? 
H19A C19 H19B 109.5 . . ? 
C17 C19 H19C 109.5 . . ? 
H19A C19 H19C 109.5 . . ? 
H19B C19 H19C 109.5 . . ? 
C17 C20 H20A 109.5 . . ? 
C17 C20 H20B 109.5 . . ? 
H20A C20 H20B 109.5 . . ? 
C17 C20 H20C 109.5 . . ? 
H20A C20 H20C 109.5 . . ? 
H20B C20 H20C 109.5 . . ? 
O10 C21 C22 123.5(5) . . ? 
O10 C21 C26 122.9(6) . . ? 
C22 C21 C26 113.6(5) . . ? 
C23 C22 C21 122.6(6) . . ? 
C23 C22 S3 114.9(5) . . ? 
C21 C22 S3 122.5(5) . . ? 
C22 C23 C24 122.0(6) . . ? 
C22 C23 H23 119.0 . . ? 
C24 C23 H23 119.0 . . ? 
C25 C24 C23 115.3(6) . . ? 
C25 C24 C27 122.8(6) . . ? 
C23 C24 C27 121.9(6) . . ? 
C26 C25 C24 123.5(6) . . ? 
C26 C25 H25 118.3 . . ? 
C24 C25 H25 118.3 . . ? 
C25 C26 C21 123.0(6) . . ? 
C25 C26 S4 114.7(5) . . ? 
C21 C26 S4 122.2(5) . . ? 
C28 C27 C29 112.3(11) . . ? 
C28 C27 C30 112.9(11) . . ? 
C29 C27 C30 100.2(10) . . ? 
C28 C27 C24 113.5(8) . . ? 
C29 C27 C24 107.4(8) . . ? 
C30 C27 C24 109.7(7) . . ? 
C27 C28 H28A 109.5 . . ? 
C27 C28 H28B 109.5 . . ? 
H28A C28 H28B 109.5 . . ? 
C27 C28 H28C 109.5 . . ? 
H28A C28 H28C 109.5 . . ? 
H28B C28 H28C 109.5 . . ? 
C27 C29 H29A 109.5 . . ? 
C27 C29 H29B 109.5 . . ? 
H29A C29 H29B 109.5 . . ? 
C27 C29 H29C 109.5 . . ? 
H29A C29 H29C 109.5 . . ? 
H29B C29 H29C 109.5 . . ? 
C27 C30 H30A 109.5 . . ? 
C27 C30 H30B 109.5 . . ? 
H30A C30 H30B 109.5 . . ? 
C27 C30 H30C 109.5 . . ? 
H30A C30 H30C 109.5 . . ? 
H30B C30 H30C 109.5 . . ? 
O13 C31 C32 122.8(6) . . ? 
O13 C31 C36 124.0(5) . . ? 
C32 C31 C36 113.1(5) . . ? 
C33 C32 C31 123.6(6) . . ? 
C33 C32 S4 114.0(5) . . ? 
C31 C32 S4 122.4(5) . . ? 
C32 C33 C34 121.5(6) . . ? 
C32 C33 H33 119.3 . . ? 
C34 C33 H33 119.3 . . ? 
C35 C34 C33 116.5(6) . . ? 
C35 C34 C37 123.4(6) . . ? 
C33 C34 C37 120.0(6) . . ? 
C34 C35 C36 122.9(7) . . ? 
C34 C35 H35 118.5 . . ? 
C36 C35 H35 118.5 . . ? 
C35 C36 C31 122.3(6) . . ? 
C35 C36 S1 114.4(5) . . ? 
C31 C36 S1 123.3(4) . . ? 
C40 C37 C39 107.7(8) . . ? 
C40 C37 C38 109.2(10) . . ? 
C39 C37 C38 111.1(8) . . ? 
C40 C37 C34 110.6(6) . . ? 
C39 C37 C34 112.2(7) . . ? 
C38 C37 C34 106.1(6) . . ? 
C37 C38 H38A 109.5 . . ? 
C37 C38 H38B 109.5 . . ? 
H38A C38 H38B 109.5 . . ? 
C37 C38 H38C 109.5 . . ? 
H38A C38 H38C 109.5 . . ? 
H38B C38 H38C 109.5 . . ? 
C37 C39 H39A 109.5 . . ? 
C37 C39 H39B 109.5 . . ? 
H39A C39 H39B 109.5 . . ? 
C37 C39 H39C 109.5 . . ? 
H39A C39 H39C 109.5 . . ? 
H39B C39 H39C 109.5 . . ? 
C37 C40 H40A 109.5 . . ? 
C37 C40 H40B 109.5 . . ? 
H40A C40 H40B 109.5 . . ? 
C37 C40 H40C 109.5 . . ? 
H40A C40 H40C 109.5 . . ? 
H40B C40 H40C 109.5 . . ? 
O15 C41 O14 125.3(7) . . ? 
O15 C41 C42 119.5(7) . . ? 
O14 C41 C42 115.2(7) . . ? 
C43 C42 C47 119.8(8) . . ? 
C43 C42 C41 120.6(7) . . ? 
C47 C42 C41 119.5(7) . . ? 
C42 C43 C44 119.1(10) . . ? 
C42 C43 H43 120.4 . . ? 
C44 C43 H43 120.4 . . ? 
C45 C44 C43 120.6(10) . . ? 
C45 C44 H44 119.7 . . ? 
C43 C44 H44 119.7 . . ? 
C46 C45 C44 119.5(8) . . ? 
C46 C45 C48 121.6(8) . . ? 
C44 C45 C48 118.9(8) . . ? 
C45 C46 C47 122.2(8) . . ? 
C45 C46 H46 118.9 . . ? 
C47 C46 H46 118.9 . . ? 
C46 C47 C42 118.7(9) . . ? 
C46 C47 H47 120.7 . . ? 
C42 C47 H47 120.7 . . ? 
N1 C48 C45 109.7(7) . . ? 
N1 C48 H48A 109.7 . . ? 
C45 C48 H48A 109.7 . . ? 
N1 C48 H48B 109.7 . . ? 
C45 C48 H48B 109.7 . . ? 
H48A C48 H48B 108.2 . . ? 
N1 C49 C50 122.7(9) . . ? 
N1 C49 H49 118.7 . . ? 
C50 C49 H49 118.7 . . ? 
C51 C50 C49 118.1(9) . . ? 
C51 C50 H50 121.0 . . ? 
C49 C50 H50 121.0 . . ? 
C50 C51 C52 119.2(8) . . ? 
C50 C51 C54 120.8(7) . . ? 
C52 C51 C54 119.9(8) . . ? 
C51 C52 C53 119.6(9) . . ? 
C51 C52 H52 120.2 . . ? 
C53 C52 H52 120.2 . . ? 
N1 C53 C52 121.1(10) . . ? 
N1 C53 H53 119.4 . . ? 
C52 C53 H53 119.4 . . ? 
O19 C54 O18 127.2(7) . . ? 
O19 C54 C51 119.1(7) . . ? 
O18 C54 C51 113.6(7) . . ? 
O16 C55 O17 126.3(7) . . ? 
O16 C55 C56 116.6(7) . . ? 
O17 C55 C56 117.1(7) . . ? 
C57 C56 C60 119.4(6) . . ? 
C57 C56 C55 120.9(7) . . ? 
C60 C56 C55 119.6(6) . . ? 
C56 C57 C58 120.0(8) . . ? 
C56 C57 H57 120.0 . . ? 
C58 C57 H57 120.0 . . ? 
N2 C58 C57 120.8(7) . . ? 
N2 C58 H58 119.6 . . ? 
C57 C58 H58 119.6 . . ? 
N2 C59 C60 120.0(8) . . ? 
N2 C59 H59 120.0 . . ? 
C60 C59 H59 120.0 . . ? 
C59 C60 C56 119.4(7) . . ? 
C59 C60 H60 120.3 . . ? 
C56 C60 H60 120.3 . . ? 
N2 C61 C62 108.9(5) . . ? 
N2 C61 H61A 109.9 . . ? 
C62 C61 H61A 109.9 . . ? 
N2 C61 H61B 109.9 . . ? 
C62 C61 H61B 109.9 . . ? 
H61A C61 H61B 108.3 . . ? 
C63 C62 C67 119.1(7) . . ? 
C63 C62 C61 122.1(7) . . ? 
C67 C62 C61 118.8(7) . . ? 
C62 C63 C64 121.0(8) . . ? 
C62 C63 H63 119.5 . . ? 
C64 C63 H63 119.5 . . ? 
C63 C64 C65 120.8(8) . . ? 
C63 C64 H64 119.6 . . ? 
C65 C64 H64 119.6 . . ? 
C66 C65 C64 117.3(7) . . ? 
C66 C65 C68 121.5(8) . . ? 
C64 C65 C68 121.3(7) . . ? 
C65 C66 C67 120.0(9) . . ? 
C65 C66 H66 120.0 . . ? 
C67 C66 H66 120.0 . . ? 
C62 C67 C66 121.6(9) . . ? 
C62 C67 H67 119.2 . . ? 
C66 C67 H67 119.2 . . ? 
O20 C68 O21 124.7(7) . . ? 
O20 C68 C65 119.6(7) . . ? 
O21 C68 C65 115.7(7) . . ? 
O22 C69 N3 142(4) . . ? 
O22 C69 H69 108.9 . . ? 
N3 C69 H69 108.9 . . ? 
N3 C70 H70A 109.5 . . ? 
N3 C70 H70B 109.5 . . ? 
H70A C70 H70B 109.5 . . ? 
N3 C70 H70C 109.5 . . ? 
H70A C70 H70C 109.5 . . ? 
H70B C70 H70C 109.5 . . ? 
N3 C71 H71A 109.5 . . ? 
N3 C71 H71B 109.5 . . ? 
H71A C71 H71B 109.5 . . ? 
N3 C71 H71C 109.5 . . ? 
H71A C71 H71C 109.5 . . ? 
H71B C71 H71C 109.5 . . ? 
O23 C72 N4 145(4) . . ? 
O23 C72 H72 107.6 . . ? 
N4 C72 H72 107.6 . . ? 
N4 C73 H73A 109.5 . . ? 
N4 C73 H73B 109.5 . . ? 
H73A C73 H73B 109.5 . . ? 
N4 C73 H73C 109.5 . . ? 
H73A C73 H73C 109.5 . . ? 
H73B C73 H73C 109.5 . . ? 
N4 C74 H74A 109.5 . . ? 
N4 C74 H74B 109.5 . . ? 
H74A C74 H74B 109.5 . . ? 
N4 C74 H74C 109.5 . . ? 
H74A C74 H74C 109.5 . . ? 
H74B C74 H74C 109.5 . . ? 
O24 C75 N5 148(3) . . ? 
O24 C75 H75 105.9 . . ? 
N5 C75 H75 105.9 . . ? 
N5 C76 H76A 109.5 . . ? 
N5 C76 H76B 109.5 . . ? 
H76A C76 H76B 109.5 . . ? 
N5 C76 H76C 109.5 . . ? 
H76A C76 H76C 109.5 . . ? 
H76B C76 H76C 109.5 . . ? 
N5 C77 H77A 109.5 . . ? 
N5 C77 H77B 109.5 . . ? 
H77A C77 H77B 109.5 . . ? 
N5 C77 H77C 109.5 . . ? 
H77A C77 H77C 109.5 . . ? 
H77B C77 H77C 109.5 . . ? 
O25 C78 N6 119.1(18) . . ? 
O25 C78 H78 120.4 . . ? 
N6 C78 H78 120.4 . . ? 
N6 C79 H79A 109.5 . . ? 
N6 C79 H79B 109.5 . . ? 
H79A C79 H79B 109.5 . . ? 
N6 C79 H79C 109.5 . . ? 
H79A C79 H79C 109.5 . . ? 
H79B C79 H79C 109.5 . . ? 
N6 C80 H80A 109.5 . . ? 
N6 C80 H80B 109.5 . . ? 
H80A C80 H80B 109.5 . . ? 
N6 C80 H80C 109.5 . . ? 
H80A C80 H80C 109.5 . . ? 
H80B C80 H80C 109.5 . . ? 
  
_refine_diff_density_max    2.461 
_refine_diff_density_min   -1.347 
_refine_diff_density_rms    0.160 
  
  
  
