 
data_eric326_sq 
  
_audit_creation_method            'SHELXL-2018/3' 
_shelx_SHELXL_version_number      '2018/3' 
_chemical_name_systematic         ? 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          
 'C210 H114 Cu24 N6 O192 S24, 2(C120 H120 O40 Zr12), 6(C3 H7 N O)'
_chemical_formula_sum 
 'C468 H396 Cu24 N12 O278 S24 Zr24' 
_chemical_formula_weight          15119.62 
  
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0181   0.0091 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0492   0.0322 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'S'  'S'   0.3331   0.5567 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Zr'  'Zr'  -0.1862   2.2449 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'N'  'N'   0.0311   0.0180 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Cu'  'Cu'  -1.9646   0.5888 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
  
_space_group_crystal_system       trigonal 
_space_group_IT_number            164 
_space_group_name_H-M_alt         'P -3 m 1' 
_space_group_name_Hall            '-P 3 2"' 
  
_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' 
 '-y, x-y, z' 
 '-x+y, -x, z' 
 'y, x, -z' 
 'x-y, -y, -z' 
 '-x, -x+y, -z' 
 '-x, -y, -z' 
 'y, -x+y, -z' 
 'x-y, x, -z' 
 '-y, -x, z' 
 '-x+y, y, z' 
 'x, x-y, z' 
  
_cell_length_a                    31.6505(13) 
_cell_length_b                    31.6505(13) 
_cell_length_c                    28.6511(15) 
_cell_angle_alpha                 90 
_cell_angle_beta                  90 
_cell_angle_gamma                 120 
_cell_volume                      24856(2) 
_cell_formula_units_Z             1 
_cell_measurement_temperature     150(2) 
_cell_measurement_reflns_used     9197 
_cell_measurement_theta_min       2.79 
_cell_measurement_theta_max       71.11 
  
_exptl_crystal_description        block 
_exptl_crystal_colour             green 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ? 
_exptl_crystal_density_diffrn     1.010 
_exptl_crystal_F_000              7552 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max           0.277 
_exptl_crystal_size_mid           0.161 
_exptl_crystal_size_min           0.134 
_exptl_absorpt_coefficient_mu     3.487 
_shelx_estimated_absorpt_T_min    0.445 
_shelx_estimated_absorpt_T_max    0.652 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.5589  
_exptl_absorpt_correction_T_max   0.7535  
_exptl_absorpt_process_details 
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
; 
_exptl_absorpt_special_details    ? 
_diffrn_ambient_temperature       150(2) 
_diffrn_radiation_wavelength      1.54178 
_diffrn_radiation_type            CuK\a 
_diffrn_source                    ? 
_diffrn_measurement_device_type   'Bruker AXS APEX diffractometer' 
_diffrn_measurement_method        'φ and ω scans' 
_diffrn_detector_area_resol_mean  8.33 
_diffrn_reflns_number             247844 
_diffrn_reflns_av_unetI/netI      0.0499 
_diffrn_reflns_av_R_equivalents   0.1208 
_diffrn_reflns_limit_h_min        -38 
_diffrn_reflns_limit_h_max        38 
_diffrn_reflns_limit_k_min        -38 
_diffrn_reflns_limit_k_max        36 
_diffrn_reflns_limit_l_min        -35 
_diffrn_reflns_limit_l_max        35 
_diffrn_reflns_theta_min          1.612 
_diffrn_reflns_theta_max          71.585 
_diffrn_reflns_theta_full         67.679 
_diffrn_measured_fraction_theta_max   0.995 
_diffrn_measured_fraction_theta_full  0.997 
_diffrn_reflns_Laue_measured_fraction_max    0.995 
_diffrn_reflns_Laue_measured_fraction_full   0.997 
_diffrn_reflns_point_group_measured_fraction_max   0.995 
_diffrn_reflns_point_group_measured_fraction_full  0.997 
_reflns_number_total              17053 
_reflns_number_gt                 11953 
_reflns_threshold_expression      'I > 2σ(I)' 
_reflns_Friedel_coverage          0.000 
_reflns_Friedel_fraction_max      . 
_reflns_Friedel_fraction_full     . 
  
_reflns_special_details 
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
; 
  
_computing_data_collection        'Bruker APEX2' 
_computing_cell_refinement        'Bruker SAINT' 
_computing_data_reduction         'Bruker SAINT' 
_computing_structure_solution     'SHELXS-97 (Sheldrick 2008)' 
_computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' 
_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)+(0.1177P)²+48.5016P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      iterative 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      'SHELXL-2018/3 (Sheldrick 2018)' 
_refine_ls_extinction_coef        0.000082(8) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^' 
_refine_ls_number_reflns          17053 
_refine_ls_number_parameters      897 
_refine_ls_number_restraints      2020 
_refine_ls_R_factor_all           0.0971 
_refine_ls_R_factor_gt            0.0707 
_refine_ls_wR_factor_ref          0.2236 
_refine_ls_wR_factor_gt           0.1967 
_refine_ls_goodness_of_fit_ref    1.026 
_refine_ls_restrained_S_all       0.983 
_refine_ls_shift/su_max           0.002 
_refine_ls_shift/su_mean          0.000 
  
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 
Zr1 Zr 0.40030(2) 0.14737(2) 0.97339(2) 0.05366(15) Uani 1 1 d . . . . . 
Zr2 Zr 0.42873(2) 0.21436(2) 1.07105(3) 0.05304(19) Uani 1 2 d S T P . . 
Zr3 Zr 0.63143(2) 0.36857(2) 0.65185(2) 0.05091(18) Uani 1 2 d S T P . . 
Cu1 Cu 0.17609(5) 0.08804(2) 0.28453(4) 0.0598(3) Uani 1 2 d S TU P D . 
Cu2 Cu 0.22658(4) 0.11329(2) 0.20583(4) 0.0567(3) Uani 1 2 d S TU P . . 
Cu3 Cu 0.25755(4) 0.000000 0.500000 0.0593(3) Uani 1 2 d S TU P . . 
Cu4 Cu 0.34167(4) 0.000000 0.500000 0.0595(3) Uani 1 2 d S TU P . . 
O1 O 0.1441(3) 0.07204(16) 0.3521(2) 0.113(3) Uani 1 2 d S T P . . 
O2 O 0.1959(4) 0.0114(6) 0.4876(5) 0.096(4) Uani 0.5 1 d . . P . . 
O3 O 0.4089(2) 0.000000 0.500000 0.102(3) Uani 1 2 d S T P . . 
O5 O 0.46755(16) 0.15191(16) 0.99808(16) 0.0659(10) Uani 1 1 d . U . . . 
O6 O 0.48852(15) 0.19820(16) 1.06343(16) 0.0638(10) Uani 1 1 d . U . . . 
O7 O 0.44263(15) 0.18586(16) 0.91140(15) 0.0641(10) Uani 1 1 d . U . . . 
O8 O 0.58133(15) 0.32584(15) 0.70811(14) 0.0599(10) Uani 1 1 d . U . . . 
O9 O 0.43502(17) 0.21751(9) 0.99911(18) 0.0487(11) Uani 1 2 d S T P . . 
O10 O 0.38349(14) 0.14283(14) 1.04569(14) 0.0572(9) Uani 1 1 d . . . . . 
H10O H 0.360746 0.114901 1.062761 0.069 Uiso 1 1 calc R U . . . 
O11 O 0.35650(19) 0.17825(9) 0.95605(17) 0.0507(12) Uani 1 2 d S T P . . 
H11 H 0.324471 0.162236 0.943374 0.061 Uiso 1 2 calc R U P . . 
O12 O 0.666667 0.333333 0.6780(3) 0.049(2) Uani 1 6 d S T P . . 
O13 O 0.60216(18) 0.30108(9) 0.61707(19) 0.0516(12) Uani 1 2 d S T P . . 
H13 H 0.580426 0.290213 0.591237 0.062 Uiso 1 2 calc R U P . . 
C1 C 0.4967(2) 0.1763(2) 1.0306(3) 0.0657(15) Uani 1 1 d D U . . . 
C2A C 0.5452(10) 0.1783(18) 1.0290(15) 0.066(6) Uani 0.25 1 d DG U P A -1 
C3A C 0.5810(7) 0.2063(11) 1.0615(10) 0.082(7) Uani 0.25 1 d DG U P A -1 
H3A H 0.576046 0.226404 1.082701 0.098 Uiso 0.25 1 calc R U P A -1 
C4A C 0.6242(8) 0.2048(10) 1.0629(9) 0.082(7) Uani 0.25 1 d DG U P A -1 
C5A C 0.6315(12) 0.1753(19) 1.0318(17) 0.075(8) Uani 0.25 1 d G U P A -1 
C6A C 0.5956(10) 0.1473(12) 0.9993(11) 0.087(7) Uani 0.25 1 d G U P A -1 
H6A H 0.600621 0.127124 0.978112 0.105 Uiso 0.25 1 calc R U P A -1 
C7A C 0.5525(7) 0.1488(9) 0.9979(8) 0.087(7) Uani 0.25 1 d DG U P A -1 
C8A C 0.5183(17) 0.1145(18) 0.9586(15) 0.173(19) Uani 0.25 1 d D U P A -1 
H8AA H 0.488046 0.115961 0.958022 0.208 Uiso 0.25 1 calc R U P A -1 
H8AB H 0.534739 0.125181 0.928342 0.208 Uiso 0.25 1 calc R U P A -1 
H8AC H 0.510526 0.080930 0.964706 0.208 Uiso 0.25 1 calc R U P A -1 
C9A C 0.6609(13) 0.2384(17) 1.1015(14) 0.135(15) Uani 0.25 1 d D U P A -1 
H9AA H 0.690349 0.235527 1.100534 0.202 Uiso 0.25 1 calc R U P A -1 
H9AB H 0.669731 0.272329 1.095819 0.202 Uiso 0.25 1 calc R U P A -1 
H9AC H 0.645563 0.228170 1.132285 0.202 Uiso 0.25 1 calc R U P A -1 
C2B C 0.5456(11) 0.179(2) 1.0304(6) 0.067(6) Uani 0.25 1 d DG U P A -2 
C3B C 0.5721(7) 0.1886(10) 1.0715(5) 0.072(6) Uani 0.25 1 d DG U P A -2 
C4B C 0.6159(9) 0.1884(14) 1.0718(7) 0.074(6) Uani 0.25 1 d G U P A -2 
H4B H 0.633975 0.194756 1.099931 0.089 Uiso 0.25 1 calc R U P A -2 
C5B C 0.6333(12) 0.179(2) 1.0309(9) 0.071(7) Uani 0.25 1 d G U P A -2 
C6B C 0.6069(8) 0.1697(11) 0.9897(6) 0.073(6) Uani 0.25 1 d DG U P A -2 
C7B C 0.5631(8) 0.1698(13) 0.9894(5) 0.072(6) Uani 0.25 1 d DG U P A -2 
H7B H 0.544988 0.163472 0.961292 0.086 Uiso 0.25 1 calc R U P A -2 
C8B C 0.5598(13) 0.1982(17) 1.1222(9) 0.114(12) Uani 0.25 1 d D U P A -2 
H8BA H 0.586261 0.203511 1.143421 0.170 Uiso 0.25 1 calc R U P A -2 
H8BB H 0.556155 0.227196 1.121994 0.170 Uiso 0.25 1 calc R U P A -2 
H8BC H 0.529264 0.169928 1.132697 0.170 Uiso 0.25 1 calc R U P A -2 
C9B C 0.6183(12) 0.1578(15) 0.9396(9) 0.094(9) Uani 0.25 1 d D U P A -2 
H9BA H 0.649260 0.157772 0.940170 0.141 Uiso 0.25 1 calc R U P A -2 
H9BB H 0.592043 0.125601 0.929772 0.141 Uiso 0.25 1 calc R U P A -2 
H9BC H 0.620730 0.182558 0.917498 0.141 Uiso 0.25 1 calc R U P A -2 
C10 C 0.4552(3) 0.22760(16) 0.8950(3) 0.063(2) Uani 1 2 d S TU P . . 
C11A C 0.4819(12) 0.2435(14) 0.8511(12) 0.057(6) Uani 0.25 1 d G U P B -1 
C12A C 0.5090(14) 0.2918(12) 0.8366(14) 0.073(8) Uani 0.25 1 d G U P B -1 
C13A C 0.5377(14) 0.3035(11) 0.7967(15) 0.078(8) Uani 0.25 1 d G U P B -1 
H13A H 0.556156 0.336483 0.786788 0.093 Uiso 0.25 1 calc R U P B -1 
C14A C 0.5393(13) 0.2669(14) 0.7713(12) 0.062(6) Uani 0.25 1 d G U P B -1 
C15A C 0.5122(11) 0.2186(13) 0.7858(12) 0.073(7) Uani 0.25 1 d G U P B -1 
C16A C 0.4835(11) 0.2069(11) 0.8257(12) 0.077(8) Uani 0.25 1 d G U P B -1 
H16A H 0.465038 0.173934 0.835576 0.092 Uiso 0.25 1 calc R U P B -1 
C17A C 0.5071(16) 0.3348(12) 0.8599(14) 0.120(14) Uani 0.25 1 d . U P B -1 
H17A H 0.486068 0.322991 0.887585 0.144 Uiso 0.25 1 calc R U P B -1 
H17B H 0.540043 0.359732 0.869217 0.144 Uiso 0.25 1 calc R U P B -1 
H17C H 0.493855 0.348819 0.837813 0.144 Uiso 0.25 1 calc R U P B -1 
C18A C 0.5109(18) 0.1730(14) 0.7573(16) 0.144(16) Uani 0.25 1 d . U P B -1 
H18A H 0.532372 0.185507 0.730000 0.216 Uiso 0.25 1 calc R U P B -1 
H18B H 0.522105 0.155785 0.777808 0.216 Uiso 0.25 1 calc R U P B -1 
H18C H 0.477476 0.150421 0.747045 0.216 Uiso 0.25 1 calc R U P B -1 
C11B C 0.4908(12) 0.2393(13) 0.8520(11) 0.053(5) Uani 0.25 1 d G U P B -2 
C12B C 0.5128(14) 0.2885(12) 0.8404(13) 0.068(6) Uani 0.25 1 d G U P B -2 
H12B H 0.509354 0.310488 0.860452 0.081 Uiso 0.25 1 calc R U P B -2 
C13B C 0.5398(14) 0.3054(11) 0.7996(15) 0.071(7) Uani 0.25 1 d G U P B -2 
C14B C 0.5449(14) 0.2732(14) 0.7703(12) 0.063(6) Uani 0.25 1 d G U P B -2 
C15B C 0.5229(13) 0.2241(13) 0.7818(11) 0.069(7) Uani 0.25 1 d G U P B -2 
H15B H 0.526381 0.202078 0.761798 0.082 Uiso 0.25 1 calc R U P B -2 
C16B C 0.4959(11) 0.2071(11) 0.8227(11) 0.067(6) Uani 0.25 1 d G U P B -2 
C17B C 0.5600(14) 0.3591(10) 0.7878(11) 0.101(11) Uani 0.25 1 d . U P B -2 
H17D H 0.552362 0.374971 0.813139 0.121 Uiso 0.25 1 calc R U P B -2 
H17E H 0.595474 0.375077 0.783862 0.121 Uiso 0.25 1 calc R U P B -2 
H17F H 0.545176 0.361814 0.758724 0.121 Uiso 0.25 1 calc R U P B -2 
C18B C 0.4681(15) 0.1504(12) 0.8353(15) 0.124(14) Uani 0.25 1 d . U P B -2 
H18D H 0.451085 0.145199 0.865158 0.149 Uiso 0.25 1 calc R U P B -2 
H18E H 0.444394 0.131985 0.810752 0.149 Uiso 0.25 1 calc R U P B -2 
H18F H 0.491802 0.139147 0.837750 0.149 Uiso 0.25 1 calc R U P B -2 
C19 C 0.5705(3) 0.28526(15) 0.7257(3) 0.0592(18) Uani 1 2 d S TU P . . 
C20 C 0.3809(5) 0.0600(3) 0.9721(5) 0.131(4) Uani 1 1 d . U . . . 
H20 H 0.399479 0.051642 0.992232 0.157 Uiso 1 1 calc R U . . . 
C21 C 0.3938(4) 0.0764(4) 0.9285(5) 0.125(3) Uani 1 1 d . U . . . 
H21 H 0.422378 0.081508 0.912716 0.150 Uiso 1 1 calc R U . . . 
C22 C 0.3569(4) 0.0849(3) 0.9100(3) 0.105(3) Uani 1 1 d . U . . . 
H22 H 0.355091 0.096552 0.879879 0.126 Uiso 1 1 calc R U . . . 
C23 C 0.3246(3) 0.0722(3) 0.9462(4) 0.091(2) Uani 1 1 d . U . . . 
H23 H 0.295357 0.073608 0.945590 0.109 Uiso 1 1 calc R U . . . 
C24 C 0.3407(4) 0.0571(3) 0.9832(4) 0.115(3) Uani 1 1 d . U . . . 
H24 H 0.324550 0.046213 1.012333 0.138 Uiso 1 1 calc R U . . . 
C25 C 0.3831(3) 0.2128(3) 1.1452(2) 0.081(2) Uani 1 1 d . U . . . 
H25 H 0.355062 0.216208 1.142202 0.098 Uiso 1 1 calc R U . . . 
C26 C 0.4305(3) 0.2507(3) 1.1501(3) 0.084(2) Uani 1 1 d . U . . . 
H26 H 0.440397 0.284414 1.151232 0.101 Uiso 1 1 calc R U . . . 
C27 C 0.4616(4) 0.23082(19) 1.1534(3) 0.081(3) Uani 1 2 d S TU P . . 
H27 H 0.496105 0.248053 1.156923 0.097 Uiso 1 2 calc R U P . . 
C28 C 0.5857(2) 0.4143(2) 0.6590(5) 0.109(4) Uani 1 2 d S TU P . . 
H28 H 0.578792 0.421208 0.689348 0.131 Uiso 1 2 calc R U P . . 
C29 C 0.5565(3) 0.3738(4) 0.6344(4) 0.104(3) Uani 1 1 d . U . . . 
H29 H 0.526550 0.346963 0.644767 0.125 Uiso 1 1 calc R U . . . 
C30 C 0.5781(3) 0.3782(3) 0.5912(3) 0.092(2) Uani 1 1 d . U . . . 
H30 H 0.565232 0.355521 0.566222 0.111 Uiso 1 1 calc R U . . . 
O1_1 O 0.22412(18) 0.06877(18) 0.29986(15) 0.0717(12) Uani 1 1 d . U . . . 
O2_1 O 0.26816(17) 0.09092(17) 0.23364(14) 0.0669(11) Uani 1 1 d . U . . . 
O3_1 O 0.27422(18) 0.01483(17) 0.43417(15) 0.0698(11) Uani 1 1 d . U . . . 
O4_1 O 0.34352(18) 0.00989(17) 0.43321(15) 0.0712(12) Uani 1 1 d . U . . . 
C1_1 C 0.2601(3) 0.0749(2) 0.2748(2) 0.0642(15) Uani 1 1 d . U . . . 
C2_1 C 0.2874(2) 0.0445(2) 0.3420(2) 0.0634(14) Uani 1 1 d . U . . . 
H2_1 H 0.259754 0.040548 0.358773 0.076 Uiso 1 1 calc R U . . . 
C3_1 C 0.2945(3) 0.0612(3) 0.2956(2) 0.0695(16) Uani 1 1 d . U . . . 
C4_1 C 0.3360(3) 0.0672(4) 0.2720(3) 0.094(2) Uani 1 1 d . U . . . 
H4_1 H 0.341940 0.078856 0.240800 0.113 Uiso 1 1 calc R U . . . 
C5_1 C 0.3681(4) 0.0562(4) 0.2938(3) 0.117(3) Uani 1 1 d D U . . . 
C6_1 C 0.3604(4) 0.0383(4) 0.3392(3) 0.100(3) Uani 1 1 d . U . . . 
H6_1 H 0.381958 0.029259 0.353265 0.120 Uiso 1 1 calc R U . . . 
C7_1 C 0.3200(3) 0.0339(3) 0.3636(2) 0.0713(16) Uani 1 1 d . U . . . 
C8_1 C 0.3121(3) 0.0184(3) 0.4139(2) 0.0686(15) Uani 1 1 d . U . . . 
S1_1 S 0.4308(3) 0.0795(3) 0.2722(2) 0.134(2) Uani 0.437(5) 1 d D U P C 1 
O5_1 O 0.4281(5) 0.0927(6) 0.2256(3) 0.177(4) Uani 0.437(5) 1 d D U P C 1 
O6_1 O 0.4590(4) 0.1189(4) 0.3026(4) 0.200(5) Uani 0.437(5) 1 d D U P C 1 
O7_1 O 0.4375(5) 0.0388(5) 0.2773(6) 0.198(9) Uani 0.437(5) 1 d D U P C 1 
S1_2 S 0.11163(6) -0.11163(6) 0.08336(10) 0.0852(8) Uani 1 2 d S TU P . . 
O1_2 O 0.13398(16) 0.02330(16) 0.25699(15) 0.0676(11) Uani 1 1 d . U . . . 
O2_2 O 0.17855(18) 0.04495(18) 0.19058(15) 0.0742(12) Uani 1 1 d . U . . . 
O5_2 O 0.1431(2) -0.0676(2) 0.0594(2) 0.1053(19) Uani 1 1 d . U . . . 
O6_2 O 0.13739(14) -0.13739(14) 0.0996(3) 0.095(2) Uani 1 2 d S TU P . . 
C1_2 C 0.1438(2) 0.0154(3) 0.2162(2) 0.0667(15) Uani 1 1 d . U . . . 
C2_2 C 0.06646(19) -0.06646(19) 0.2169(3) 0.068(2) Uani 1 2 d S TU P . . 
H2_2 H 0.058007 -0.058004 0.245873 0.082 Uiso 1 2 calc R U P . . 
C3_2 C 0.1108(2) -0.0346(2) 0.1957(2) 0.0664(15) Uani 1 1 d . U . . . 
C4_2 C 0.1243(3) -0.0487(3) 0.1549(2) 0.0745(17) Uani 1 1 d . U . . . 
H4_2 H 0.154543 -0.027140 0.140369 0.089 Uiso 1 1 calc R U . . . 
C5_2 C 0.09383(19) -0.09383(19) 0.1358(3) 0.073(2) Uani 1 2 d S TU P . . 
S1_3 S 0.50963(10) 0.25481(5) 0.51501(12) 0.0857(8) Uani 1 2 d S TU P . . 
O1_3 O 0.29600(16) 0.07007(15) 0.51306(15) 0.0645(10) Uani 1 1 d . U . . . 
O2_3 O 0.36757(16) 0.07131(16) 0.50755(16) 0.0690(11) Uani 1 1 d . U . . . 
O5_3 O 0.5247(2) 0.2235(2) 0.4932(2) 0.1059(19) Uani 1 1 d . U . . . 
O6_3 O 0.5202(3) 0.26009(14) 0.5656(3) 0.097(2) Uani 1 2 d S TU P . . 
C1_3 C 0.3421(2) 0.0918(2) 0.5110(2) 0.0622(14) Uani 1 1 d . U . . . 
C2_3 C 0.3434(3) 0.17171(17) 0.5149(3) 0.0607(19) Uani 1 2 d S TU P . . 
H2_3 H 0.308783 0.154393 0.515788 0.073 Uiso 1 2 calc R U P . . 
C3_3 C 0.3691(2) 0.1465(2) 0.5142(2) 0.0600(13) Uani 1 1 d . U . . . 
C4_3 C 0.4189(2) 0.1720(2) 0.5142(2) 0.0624(14) Uani 1 1 d . U . . . 
H4_3 H 0.436320 0.154754 0.514254 0.075 Uiso 1 1 calc R U . . . 
C5_3 C 0.4446(3) 0.22228(17) 0.5142(3) 0.063(2) Uani 1 2 d S TU P . . 
S1_4 S 0.4094(3) 0.0490(3) 0.25510(19) 0.134(2) Uani 0.563(5) 1 d D U P C 2 
O5_4 O 0.4258(5) 0.0894(4) 0.2249(4) 0.177(4) Uani 0.563(5) 1 d D U P C 2 
O6_4 O 0.4438(5) 0.0523(6) 0.2885(5) 0.200(5) Uani 0.563(5) 1 d D U P C 2 
O7_4 O 0.3816(5) 0.0029(4) 0.2338(5) 0.220(8) Uani 0.563(5) 1 d D U P C 2 
O1_5 O 0.2561(3) 0.1351(7) 0.1381(2) 0.062(4) Uani 0.5 1 d . U P D -1 
N1_5 N 0.2510(6) 0.1697(6) 0.0695(4) 0.096(4) Uani 0.5 1 d . U P D -1 
C1_5 C 0.2473(6) 0.1641(6) 0.1177(5) 0.085(4) Uani 0.5 1 d . U P D -1 
H1_5 H 0.237620 0.183250 0.135518 0.101 Uiso 0.5 1 calc R U P D -1 
C2_5 C 0.2674(6) 0.1443(6) 0.0414(4) 0.085(5) Uani 0.5 1 d . U P D -1 
H2A_5 H 0.267451 0.153113 0.008633 0.101 Uiso 0.5 1 calc R U P D -1 
H2B_5 H 0.300584 0.152973 0.050757 0.101 Uiso 0.5 1 calc R U P D -1 
H2C_5 H 0.245652 0.109097 0.045329 0.101 Uiso 0.5 1 calc R U P D -1 
C3_5 C 0.2375(12) 0.2011(11) 0.0457(7) 0.174(11) Uani 0.5 1 d . U P D -1 
H3A_5 H 0.242733 0.200158 0.012042 0.209 Uiso 0.5 1 calc R U P D -1 
H3B_5 H 0.203056 0.190096 0.051568 0.209 Uiso 0.5 1 calc R U P D -1 
H3C_5 H 0.257642 0.234630 0.057050 0.209 Uiso 0.5 1 calc R U P D -1 
O1_6 O 0.3566(4) 0.0631(2) 0.0975(3) 0.068(2) Uani 0.5 1 d . U P E -1 
N1_6 N 0.2916(6) 0.0206(4) 0.1416(5) 0.092(3) Uani 0.5 1 d . U P E -1 
C1_6 C 0.3374(5) 0.0373(4) 0.1277(4) 0.065(3) Uani 0.5 1 d . U P E -1 
H1_6 H 0.355962 0.026523 0.144823 0.078 Uiso 0.5 1 calc R U P E -1 
C2_6 C 0.2604(7) 0.0361(7) 0.1069(7) 0.111(5) Uani 0.5 1 d . U P E -1 
H2A_6 H 0.282396 0.060020 0.084086 0.166 Uiso 0.5 1 calc R U P E -1 
H2B_6 H 0.235443 0.007067 0.090554 0.166 Uiso 0.5 1 calc R U P E -1 
H2C_6 H 0.244558 0.050361 0.125377 0.166 Uiso 0.5 1 calc R U P E -1 
C3_6 C 0.2613(6) -0.0119(5) 0.1725(5) 0.083(4) Uani 0.5 1 d . U P E -1 
H3A_6 H 0.229869 -0.012958 0.171533 0.099 Uiso 0.5 1 calc R U P E -1 
H3B_6 H 0.256545 -0.044177 0.164771 0.099 Uiso 0.5 1 calc R U P E -1 
H3C_6 H 0.275347 -0.002502 0.203825 0.099 Uiso 0.5 1 calc R U P E -1 
  
  
_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 
Zr1 O9 2.059(3) . ? 
Zr1 O11 2.116(3) . ? 
Zr1 O10 2.125(4) . ? 
Zr1 O5 2.178(4) . ? 
Zr1 O7 2.191(4) . ? 
Zr1 C21 2.506(9) . ? 
Zr1 C23 2.512(7) . ? 
Zr1 C20 2.515(9) . ? 
Zr1 C22 2.527(8) . ? 
Zr1 C24 2.532(9) . ? 
Zr1 Zr1 3.3406(10) 12 ? 
Zr1 Zr2 3.3504(8) . ? 
Zr2 O9 2.068(5) . ? 
Zr2 O10 2.112(4) . ? 
Zr2 O10 2.112(4) 12 ? 
Zr2 O6 2.204(4) 12 ? 
Zr2 O6 2.204(4) . ? 
Zr2 C27 2.525(10) . ? 
Zr2 C26 2.530(7) 12 ? 
Zr2 C26 2.530(7) . ? 
Zr2 C25 2.554(7) . ? 
Zr2 C25 2.554(7) 12 ? 
Zr3 O12 2.072(3) . ? 
Zr3 O13 2.106(3) 3_665 ? 
Zr3 O13 2.106(3) . ? 
Zr3 O8 2.190(4) 10_665 ? 
Zr3 O8 2.190(4) . ? 
Zr3 C29 2.508(8) . ? 
Zr3 C29 2.508(8) 10_665 ? 
Zr3 C28 2.512(11) . ? 
Zr3 C30 2.546(7) 10_665 ? 
Zr3 C30 2.546(7) . ? 
Zr3 Zr3 3.3459(12) 3_665 ? 
Zr3 Zr3 3.3459(12) 2_655 ? 
Cu1 O1_1 1.950(5) . ? 
Cu1 O1_1 1.950(5) 12 ? 
Cu1 O1_2 1.967(5) 12 ? 
Cu1 O1_2 1.967(5) . ? 
Cu1 O1 2.125(7) . ? 
Cu1 Cu2 2.6458(16) . ? 
Cu2 O2_1 1.949(4) 12 ? 
Cu2 O2_1 1.950(4) . ? 
Cu2 O2_2 1.973(5) . ? 
Cu2 O2_2 1.973(5) 12 ? 
Cu2 O1_5 2.115(7) . ? 
Cu3 O3_1 1.952(4) . ? 
Cu3 O3_1 1.952(4) 5_556 ? 
Cu3 O1_3 1.960(4) . ? 
Cu3 O1_3 1.960(4) 5_556 ? 
Cu3 O2 2.183(10) . ? 
Cu3 O2 2.183(10) 5_556 ? 
Cu3 Cu4 2.6626(18) . ? 
Cu4 O4_1 1.935(4) 5_556 ? 
Cu4 O4_1 1.935(4) . ? 
Cu4 O2_3 1.990(4) 5_556 ? 
Cu4 O2_3 1.991(4) . ? 
Cu4 O3 2.129(8) . ? 
O2 O2 0.95(2) 5_556 ? 
O5 C1 1.265(8) . ? 
O6 C1 1.270(8) . ? 
O7 C10 1.264(6) . ? 
O8 C19 1.257(5) . ? 
O10 H10O 0.9500 . ? 
O11 H11 0.9500 . ? 
O13 H13 0.9500 . ? 
C1 C2B 1.504(12) . ? 
C1 C2A 1.506(12) . ? 
C2A C3A 1.3900 . ? 
C2A C7A 1.3900 . ? 
C3A C4A 1.3900 . ? 
C3A H3A 0.9500 . ? 
C4A C5A 1.3900 . ? 
C4A C9A 1.57(2) . ? 
C5A C6A 1.3900 . ? 
C6A C7A 1.3900 . ? 
C6A H6A 0.9500 . ? 
C7A C8A 1.56(2) . ? 
C8A H8AA 0.9800 . ? 
C8A H8AB 0.9800 . ? 
C8A H8AC 0.9800 . ? 
C9A H9AA 0.9800 . ? 
C9A H9AB 0.9800 . ? 
C9A H9AC 0.9800 . ? 
C2B C3B 1.3900 . ? 
C2B C7B 1.3900 . ? 
C3B C4B 1.3900 . ? 
C3B C8B 1.571(19) . ? 
C4B C5B 1.3900 . ? 
C4B H4B 0.9500 . ? 
C5B C6B 1.3900 . ? 
C6B C7B 1.3900 . ? 
C6B C9B 1.572(19) . ? 
C7B H7B 0.9500 . ? 
C8B H8BA 0.9800 . ? 
C8B H8BB 0.9800 . ? 
C8B H8BC 0.9800 . ? 
C9B H9BA 0.9800 . ? 
C9B H9BB 0.9800 . ? 
C9B H9BC 0.9800 . ? 
C10 C11A 1.46(3) . ? 
C10 C11B 1.58(3) . ? 
C11A C12A 1.3900 . ? 
C11A C16A 1.3900 . ? 
C12A C13A 1.3900 . ? 
C12A C17A 1.54(5) . ? 
C13A C14A 1.3900 . ? 
C13A H13A 0.9500 . ? 
C14A C15A 1.3900 . ? 
C14A C19 1.56(3) . ? 
C15A C16A 1.3900 . ? 
C15A C18A 1.64(5) . ? 
C16A H16A 0.9500 . ? 
C17A H17A 0.9800 . ? 
C17A H17B 0.9800 . ? 
C17A H17C 0.9800 . ? 
C18A H18A 0.9800 . ? 
C18A H18B 0.9800 . ? 
C18A H18C 0.9800 . ? 
C11B C12B 1.3900 . ? 
C11B C16B 1.3900 . ? 
C12B C13B 1.3900 . ? 
C12B H12B 0.9500 . ? 
C13B C14B 1.3900 . ? 
C13B C17B 1.52(4) . ? 
C14B C15B 1.3900 . ? 
C14B C19 1.46(3) . ? 
C15B C16B 1.3900 . ? 
C15B H15B 0.9500 . ? 
C16B C18B 1.60(4) . ? 
C17B H17D 0.9800 . ? 
C17B H17E 0.9800 . ? 
C17B H17F 0.9800 . ? 
C18B H18D 0.9800 . ? 
C18B H18E 0.9800 . ? 
C18B H18F 0.9800 . ? 
C20 C24 1.270(16) . ? 
C20 C21 1.336(16) . ? 
C20 H20 0.9500 . ? 
C21 C22 1.427(15) . ? 
C21 H21 0.9500 . ? 
C22 C23 1.366(12) . ? 
C22 H22 0.9500 . ? 
C23 C24 1.361(13) . ? 
C23 H23 0.9500 . ? 
C24 H24 0.9500 . ? 
C25 C25 1.345(16) 12 ? 
C25 C26 1.381(11) . ? 
C25 H25 0.9500 . ? 
C26 C27 1.414(10) . ? 
C26 H26 0.9500 . ? 
C27 H27 0.9500 . ? 
C28 C29 1.345(12) 10_665 ? 
C28 C29 1.345(12) . ? 
C28 H28 0.9500 . ? 
C29 C30 1.386(12) . ? 
C29 H29 0.9500 . ? 
C30 C30 1.382(17) 10_665 ? 
C30 H30 0.9500 . ? 
O1_1 C1_1 1.277(8) . ? 
O2_1 C1_1 1.258(7) . ? 
O3_1 C8_1 1.286(8) . ? 
O4_1 C8_1 1.280(8) . ? 
C1_1 C3_1 1.483(9) . ? 
C2_1 C7_1 1.380(9) . ? 
C2_1 C3_1 1.408(9) . ? 
C2_1 H2_1 0.9500 . ? 
C3_1 C4_1 1.402(10) . ? 
C4_1 C5_1 1.378(11) . ? 
C4_1 H4_1 0.9500 . ? 
C5_1 C6_1 1.391(11) . ? 
C5_1 S1_4 1.813(9) . ? 
C5_1 S1_1 1.844(12) . ? 
C6_1 C7_1 1.404(10) . ? 
C6_1 H6_1 0.9500 . ? 
C7_1 C8_1 1.502(9) . ? 
S1_1 O5_1 1.413(6) . ? 
S1_1 O6_1 1.414(6) . ? 
S1_1 O7_1 1.415(6) . ? 
S1_2 O5_2 1.420(6) . ? 
S1_2 O5_2 1.420(6) 10 ? 
S1_2 O6_2 1.487(8) . ? 
S1_2 C5_2 1.790(10) . ? 
O1_2 C1_2 1.267(7) . ? 
O2_2 C1_2 1.263(8) . ? 
C1_2 C3_2 1.511(9) . ? 
C2_2 C3_2 1.392(8) 10 ? 
C2_2 C3_2 1.392(8) . ? 
C2_2 H2_2 0.9500 . ? 
C3_2 C4_2 1.393(9) . ? 
C4_2 C5_2 1.377(8) . ? 
C4_2 H4_2 0.9500 . ? 
S1_3 O5_3 1.441(6) 12 ? 
S1_3 O5_3 1.441(6) . ? 
S1_3 O6_3 1.477(8) . ? 
S1_3 C5_3 1.784(9) . ? 
O1_3 C1_3 1.264(8) . ? 
O2_3 C1_3 1.267(7) . ? 
C1_3 C3_3 1.502(9) . ? 
C2_3 C3_3 1.395(8) 12 ? 
C2_3 C3_3 1.395(8) . ? 
C2_3 H2_3 0.9500 . ? 
C3_3 C4_3 1.367(9) . ? 
C4_3 C5_3 1.377(8) . ? 
C4_3 H4_3 0.9500 . ? 
S1_4 O7_4 1.412(5) . ? 
S1_4 O5_4 1.413(5) . ? 
S1_4 O6_4 1.413(6) . ? 
O1_5 C1_5 1.23(2) . ? 
N1_5 C1_5 1.390(18) . ? 
N1_5 C2_5 1.409(19) . ? 
N1_5 C3_5 1.44(2) . ? 
C1_5 H1_5 0.9500 . ? 
C2_5 H2A_5 0.9800 . ? 
C2_5 H2B_5 0.9800 . ? 
C2_5 H2C_5 0.9800 . ? 
C3_5 H3A_5 0.9800 . ? 
C3_5 H3B_5 0.9800 . ? 
C3_5 H3C_5 0.9800 . ? 
O1_6 C1_6 1.134(14) . ? 
N1_6 C3_6 1.331(18) . ? 
N1_6 C1_6 1.334(19) . ? 
N1_6 C2_6 1.64(2) . ? 
C1_6 H1_6 0.9500 . ? 
C2_6 H2A_6 0.9800 . ? 
C2_6 H2B_6 0.9800 . ? 
C2_6 H2C_6 0.9800 . ? 
C3_6 H3A_6 0.9800 . ? 
C3_6 H3B_6 0.9800 . ? 
C3_6 H3C_6 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 
O9 Zr1 O11 72.90(16) . . ? 
O9 Zr1 O10 72.83(18) . . ? 
O11 Zr1 O10 93.47(17) . . ? 
O9 Zr1 O5 80.53(16) . . ? 
O11 Zr1 O5 152.86(16) . . ? 
O10 Zr1 O5 83.75(16) . . ? 
O9 Zr1 O7 80.93(18) . . ? 
O11 Zr1 O7 84.99(18) . . ? 
O10 Zr1 O7 152.92(16) . . ? 
O5 Zr1 O7 85.46(17) . . ? 
O9 Zr1 C21 155.6(3) . . ? 
O11 Zr1 C21 121.0(3) . . ? 
O10 Zr1 C21 122.3(4) . . ? 
O5 Zr1 C21 82.3(3) . . ? 
O7 Zr1 C21 80.5(3) . . ? 
O9 Zr1 C23 151.0(2) . . ? 
O11 Zr1 C23 80.2(2) . . ? 
O10 Zr1 C23 98.7(3) . . ? 
O5 Zr1 C23 126.9(2) . . ? 
O7 Zr1 C23 107.7(3) . . ? 
C21 Zr1 C23 51.6(3) . . ? 
O9 Zr1 C20 153.6(3) . . ? 
O11 Zr1 C20 130.4(3) . . ? 
O10 Zr1 C20 91.4(4) . . ? 
O5 Zr1 C20 76.7(3) . . ? 
O7 Zr1 C20 110.1(4) . . ? 
C21 Zr1 C20 30.9(4) . . ? 
C23 Zr1 C20 50.3(4) . . ? 
O9 Zr1 C22 152.8(3) . . ? 
O11 Zr1 C22 88.1(3) . . ? 
O10 Zr1 C22 128.9(3) . . ? 
O5 Zr1 C22 114.6(3) . . ? 
O7 Zr1 C22 78.1(3) . . ? 
C21 Zr1 C22 33.0(3) . . ? 
C23 Zr1 C22 31.5(3) . . ? 
C20 Zr1 C22 52.5(4) . . ? 
O9 Zr1 C24 150.7(3) . . ? 
O11 Zr1 C24 104.9(3) . . ? 
O10 Zr1 C24 78.2(3) . . ? 
O5 Zr1 C24 101.0(3) . . ? 
O7 Zr1 C24 128.3(3) . . ? 
C21 Zr1 C24 50.5(4) . . ? 
C23 Zr1 C24 31.3(3) . . ? 
C20 Zr1 C24 29.1(4) . . ? 
C22 Zr1 C24 52.4(3) . . ? 
O9 Zr1 Zr1 35.78(11) . 12 ? 
O11 Zr1 Zr1 37.88(11) . 12 ? 
O10 Zr1 Zr1 86.71(11) . 12 ? 
O5 Zr1 Zr1 115.00(11) . 12 ? 
O7 Zr1 Zr1 75.51(11) . 12 ? 
C21 Zr1 Zr1 148.8(4) . 12 ? 
C23 Zr1 Zr1 118.1(2) . 12 ? 
C20 Zr1 Zr1 167.8(3) . 12 ? 
C22 Zr1 Zr1 120.7(3) . 12 ? 
C24 Zr1 Zr1 139.1(3) . 12 ? 
O9 Zr1 Zr2 35.82(14) . . ? 
O11 Zr1 Zr2 86.25(12) . . ? 
O10 Zr1 Zr2 37.62(10) . . ? 
O5 Zr1 Zr2 75.09(12) . . ? 
O7 Zr1 Zr2 115.41(12) . . ? 
C21 Zr1 Zr2 150.6(4) . . ? 
C23 Zr1 Zr2 133.3(2) . . ? 
C20 Zr1 Zr2 123.3(3) . . ? 
C22 Zr1 Zr2 164.7(2) . . ? 
C24 Zr1 Zr2 115.8(2) . . ? 
Zr1 Zr1 Zr2 60.097(11) 12 . ? 
O9 Zr2 O10 72.92(14) . . ? 
O9 Zr2 O10 72.91(14) . 12 ? 
O10 Zr2 O10 94.3(2) . 12 ? 
O9 Zr2 O6 80.75(15) . 12 ? 
O10 Zr2 O6 152.51(16) . 12 ? 
O10 Zr2 O6 85.28(16) 12 12 ? 
O9 Zr2 O6 80.75(15) . . ? 
O10 Zr2 O6 85.28(16) . . ? 
O10 Zr2 O6 152.51(16) 12 . ? 
O6 Zr2 O6 82.8(2) 12 . ? 
O9 Zr2 C27 154.3(3) . . ? 
O10 Zr2 C27 122.07(16) . . ? 
O10 Zr2 C27 122.07(16) 12 . ? 
O6 Zr2 C27 80.0(2) 12 . ? 
O6 Zr2 C27 80.0(2) . . ? 
O9 Zr2 C26 153.0(2) . 12 ? 
O10 Zr2 C26 89.6(2) . 12 ? 
O10 Zr2 C26 130.1(2) 12 12 ? 
O6 Zr2 C26 111.6(2) 12 12 ? 
O6 Zr2 C26 77.4(2) . 12 ? 
C27 Zr2 C26 32.5(2) . 12 ? 
O9 Zr2 C26 153.0(2) . . ? 
O10 Zr2 C26 130.1(2) . . ? 
O10 Zr2 C26 89.7(2) 12 . ? 
O6 Zr2 C26 77.4(2) 12 . ? 
O6 Zr2 C26 111.6(2) . . ? 
C27 Zr2 C26 32.5(2) . . ? 
C26 Zr2 C26 52.7(4) 12 . ? 
O9 Zr2 C25 150.4(2) . . ? 
O10 Zr2 C25 101.0(2) . . ? 
O10 Zr2 C25 78.8(2) 12 . ? 
O6 Zr2 C25 105.8(2) 12 . ? 
O6 Zr2 C25 128.3(2) . . ? 
C27 Zr2 C25 53.0(3) . . ? 
C26 Zr2 C25 51.8(3) 12 . ? 
C26 Zr2 C25 31.5(2) . . ? 
O9 Zr2 C25 150.4(2) . 12 ? 
O10 Zr2 C25 78.8(2) . 12 ? 
O10 Zr2 C25 101.0(2) 12 12 ? 
O6 Zr2 C25 128.3(2) 12 12 ? 
O6 Zr2 C25 105.8(2) . 12 ? 
C27 Zr2 C25 53.0(3) . 12 ? 
C26 Zr2 C25 31.5(2) 12 12 ? 
C26 Zr2 C25 51.8(3) . 12 ? 
C25 Zr2 C25 30.5(4) . 12 ? 
O9 Zr2 Zr1 35.63(7) . . ? 
O10 Zr2 Zr1 37.90(11) . . ? 
O10 Zr2 Zr1 86.65(11) 12 . ? 
O6 Zr2 Zr1 114.83(12) 12 . ? 
O6 Zr2 Zr1 76.15(12) . . ? 
C27 Zr2 Zr1 149.66(4) . . ? 
C26 Zr2 Zr1 122.1(2) 12 . ? 
C26 Zr2 Zr1 166.9(2) . . ? 
C25 Zr2 Zr1 135.37(18) . . ? 
C25 Zr2 Zr1 116.68(17) 12 . ? 
O9 Zr2 Zr1 35.63(7) . 12 ? 
O10 Zr2 Zr1 86.65(11) . 12 ? 
O10 Zr2 Zr1 37.90(11) 12 12 ? 
O6 Zr2 Zr1 76.15(12) 12 12 ? 
O6 Zr2 Zr1 114.83(12) . 12 ? 
C27 Zr2 Zr1 149.66(4) . 12 ? 
C26 Zr2 Zr1 166.9(2) 12 12 ? 
C26 Zr2 Zr1 122.1(2) . 12 ? 
C25 Zr2 Zr1 116.69(17) . 12 ? 
C25 Zr2 Zr1 135.37(17) 12 12 ? 
Zr1 Zr2 Zr1 59.81(2) . 12 ? 
O12 Zr3 O13 73.00(19) . 3_665 ? 
O12 Zr3 O13 73.00(19) . . ? 
O13 Zr3 O13 93.3(3) 3_665 . ? 
O12 Zr3 O8 79.6(2) . 10_665 ? 
O13 Zr3 O8 84.63(18) 3_665 10_665 ? 
O13 Zr3 O8 151.86(16) . 10_665 ? 
O12 Zr3 O8 79.6(2) . . ? 
O13 Zr3 O8 151.86(16) 3_665 . ? 
O13 Zr3 O8 84.63(18) . . ? 
O8 Zr3 O8 84.3(2) 10_665 . ? 
O12 Zr3 C29 152.7(2) . . ? 
O13 Zr3 C29 131.4(2) 3_665 . ? 
O13 Zr3 C29 91.2(3) . . ? 
O8 Zr3 C29 111.2(3) 10_665 . ? 
O8 Zr3 C29 76.8(2) . . ? 
O12 Zr3 C29 152.7(2) . 10_665 ? 
O13 Zr3 C29 91.2(3) 3_665 10_665 ? 
O13 Zr3 C29 131.4(2) . 10_665 ? 
O8 Zr3 C29 76.8(2) 10_665 10_665 ? 
O8 Zr3 C29 111.2(3) . 10_665 ? 
C29 Zr3 C29 52.2(5) . 10_665 ? 
O12 Zr3 C28 154.1(4) . . ? 
O13 Zr3 C28 122.3(2) 3_665 . ? 
O13 Zr3 C28 122.3(2) . . ? 
O8 Zr3 C28 81.3(3) 10_665 . ? 
O8 Zr3 C28 81.3(3) . . ? 
C29 Zr3 C28 31.1(3) . . ? 
C29 Zr3 C28 31.1(3) 10_665 . ? 
O12 Zr3 C30 151.6(3) . 10_665 ? 
O13 Zr3 C30 79.5(2) 3_665 10_665 ? 
O13 Zr3 C30 102.2(3) . 10_665 ? 
O8 Zr3 C30 104.9(2) 10_665 10_665 ? 
O8 Zr3 C30 128.5(2) . 10_665 ? 
C29 Zr3 C30 52.4(3) . 10_665 ? 
C29 Zr3 C30 31.8(3) 10_665 10_665 ? 
C28 Zr3 C30 51.6(3) . 10_665 ? 
O12 Zr3 C30 151.6(3) . . ? 
O13 Zr3 C30 102.2(3) 3_665 . ? 
O13 Zr3 C30 79.5(2) . . ? 
O8 Zr3 C30 128.5(2) 10_665 . ? 
O8 Zr3 C30 104.9(2) . . ? 
C29 Zr3 C30 31.8(3) . . ? 
C29 Zr3 C30 52.4(3) 10_665 . ? 
C28 Zr3 C30 51.6(3) . . ? 
C30 Zr3 C30 31.5(4) 10_665 . ? 
O12 Zr3 Zr3 36.17(12) . 3_665 ? 
O13 Zr3 Zr3 37.41(11) 3_665 3_665 ? 
O13 Zr3 Zr3 86.15(12) . 3_665 ? 
O8 Zr3 Zr3 75.19(11) 10_665 3_665 ? 
O8 Zr3 Zr3 114.53(11) . 3_665 ? 
C29 Zr3 Zr3 168.0(2) . 3_665 ? 
C29 Zr3 Zr3 122.6(2) 10_665 3_665 ? 
C28 Zr3 Zr3 149.67(5) . 3_665 ? 
C30 Zr3 Zr3 116.87(18) 10_665 3_665 ? 
C30 Zr3 Zr3 136.3(2) . 3_665 ? 
O12 Zr3 Zr3 36.17(12) . 2_655 ? 
O13 Zr3 Zr3 86.15(12) 3_665 2_655 ? 
O13 Zr3 Zr3 37.41(11) . 2_655 ? 
O8 Zr3 Zr3 114.53(11) 10_665 2_655 ? 
O8 Zr3 Zr3 75.19(11) . 2_655 ? 
C29 Zr3 Zr3 122.6(2) . 2_655 ? 
C29 Zr3 Zr3 168.0(2) 10_665 2_655 ? 
C28 Zr3 Zr3 149.67(4) . 2_655 ? 
C30 Zr3 Zr3 136.3(2) 10_665 2_655 ? 
C30 Zr3 Zr3 116.86(18) . 2_655 ? 
Zr3 Zr3 Zr3 60.0 3_665 2_655 ? 
O1_1 Cu1 O1_1 89.3(3) . 12 ? 
O1_1 Cu1 O1_2 168.70(18) . 12 ? 
O1_1 Cu1 O1_2 89.6(2) 12 12 ? 
O1_1 Cu1 O1_2 89.6(2) . . ? 
O1_1 Cu1 O1_2 168.70(19) 12 . ? 
O1_2 Cu1 O1_2 89.4(3) 12 . ? 
O1_1 Cu1 O1 94.2(2) . . ? 
O1_1 Cu1 O1 94.2(2) 12 . ? 
O1_2 Cu1 O1 97.1(2) 12 . ? 
O1_2 Cu1 O1 97.1(2) . . ? 
O1_1 Cu1 Cu2 80.73(13) . . ? 
O1_1 Cu1 Cu2 80.72(13) 12 . ? 
O1_2 Cu1 Cu2 87.99(13) 12 . ? 
O1_2 Cu1 Cu2 87.99(13) . . ? 
O1 Cu1 Cu2 172.9(3) . . ? 
O2_1 Cu2 O2_1 89.0(3) 12 . ? 
O2_1 Cu2 O2_2 168.24(19) 12 . ? 
O2_1 Cu2 O2_2 89.0(2) . . ? 
O2_1 Cu2 O2_2 89.0(2) 12 12 ? 
O2_1 Cu2 O2_2 168.24(18) . 12 ? 
O2_2 Cu2 O2_2 90.7(3) . 12 ? 
O2_1 Cu2 O1_5 94.5(4) 12 . ? 
O2_1 Cu2 O1_5 103.0(4) . . ? 
O2_2 Cu2 O1_5 97.3(4) . . ? 
O2_2 Cu2 O1_5 88.7(5) 12 . ? 
O2_1 Cu2 Cu1 87.56(13) 12 . ? 
O2_1 Cu2 Cu1 87.56(13) . . ? 
O2_2 Cu2 Cu1 80.78(13) . . ? 
O2_2 Cu2 Cu1 80.78(13) 12 . ? 
O1_5 Cu2 Cu1 169.3(4) . . ? 
O3_1 Cu3 O3_1 162.7(3) . 5_556 ? 
O3_1 Cu3 O1_3 88.40(19) . . ? 
O3_1 Cu3 O1_3 90.65(19) 5_556 . ? 
O3_1 Cu3 O1_3 90.65(19) . 5_556 ? 
O3_1 Cu3 O1_3 88.40(19) 5_556 5_556 ? 
O1_3 Cu3 O1_3 173.7(3) . 5_556 ? 
O3_1 Cu3 O2 87.7(3) . . ? 
O3_1 Cu3 O2 109.5(3) 5_556 . ? 
O1_3 Cu3 O2 86.8(5) . . ? 
O1_3 Cu3 O2 99.4(5) 5_556 . ? 
O3_1 Cu3 O2 109.5(3) . 5_556 ? 
O3_1 Cu3 O2 87.7(3) 5_556 5_556 ? 
O1_3 Cu3 O2 99.4(5) . 5_556 ? 
O1_3 Cu3 O2 86.9(5) 5_556 5_556 ? 
O2 Cu3 O2 25.0(6) . 5_556 ? 
O3_1 Cu3 Cu4 81.37(14) . . ? 
O3_1 Cu3 Cu4 81.37(14) 5_556 . ? 
O1_3 Cu3 Cu4 86.84(13) . . ? 
O1_3 Cu3 Cu4 86.83(13) 5_556 . ? 
O2 Cu3 Cu4 167.5(3) . . ? 
O2 Cu3 Cu4 167.5(3) 5_556 . ? 
O4_1 Cu4 O4_1 174.2(3) 5_556 . ? 
O4_1 Cu4 O2_3 87.8(2) 5_556 5_556 ? 
O4_1 Cu4 O2_3 91.3(2) . 5_556 ? 
O4_1 Cu4 O2_3 91.3(2) 5_556 . ? 
O4_1 Cu4 O2_3 87.8(2) . . ? 
O2_3 Cu4 O2_3 162.1(3) 5_556 . ? 
O4_1 Cu4 O3 92.90(15) 5_556 . ? 
O4_1 Cu4 O3 92.90(15) . . ? 
O2_3 Cu4 O3 98.93(13) 5_556 . ? 
O2_3 Cu4 O3 98.93(13) . . ? 
O4_1 Cu4 Cu3 87.10(15) 5_556 . ? 
O4_1 Cu4 Cu3 87.10(15) . . ? 
O2_3 Cu4 Cu3 81.07(13) 5_556 . ? 
O2_3 Cu4 Cu3 81.07(13) . . ? 
O3 Cu4 Cu3 180.0 . . ? 
O2 O2 Cu3 77.5(3) 5_556 . ? 
C1 O5 Zr1 132.0(4) . . ? 
C1 O6 Zr2 129.3(4) . . ? 
C10 O7 Zr1 131.9(5) . . ? 
C19 O8 Zr3 132.0(4) . . ? 
Zr1 O9 Zr1 108.4(2) 12 . ? 
Zr1 O9 Zr2 108.55(16) 12 . ? 
Zr1 O9 Zr2 108.55(16) . . ? 
Zr2 O10 Zr1 104.48(16) . . ? 
Zr2 O10 H10O 127.8 . . ? 
Zr1 O10 H10O 127.8 . . ? 
Zr1 O11 Zr1 104.2(2) 12 . ? 
Zr1 O11 H11 127.9 12 . ? 
Zr1 O11 H11 127.9 . . ? 
Zr3 O12 Zr3 107.7(2) 2_655 3_665 ? 
Zr3 O12 Zr3 107.7(2) 2_655 . ? 
Zr3 O12 Zr3 107.7(2) 3_665 . ? 
Zr3 O13 Zr3 105.2(2) 2_655 . ? 
Zr3 O13 H13 127.4 2_655 . ? 
Zr3 O13 H13 127.4 . . ? 
O5 C1 O6 126.4(6) . . ? 
O5 C1 C2B 116.7(11) . . ? 
O6 C1 C2B 116.9(10) . . ? 
O5 C1 C2A 114.9(7) . . ? 
O6 C1 C2A 118.8(7) . . ? 
C3A C2A C7A 120.0 . . ? 
C3A C2A C1 119.8(8) . . ? 
C7A C2A C1 120.0(9) . . ? 
C4A C3A C2A 120.0 . . ? 
C4A C3A H3A 120.0 . . ? 
C2A C3A H3A 120.0 . . ? 
C3A C4A C5A 120.0 . . ? 
C3A C4A C9A 114(2) . . ? 
C5A C4A C9A 126(2) . . ? 
C6A C5A C4A 120.0 . . ? 
C5A C6A C7A 120.0 . . ? 
C5A C6A H6A 120.0 . . ? 
C7A C6A H6A 120.0 . . ? 
C6A C7A C2A 120.0 . . ? 
C6A C7A C8A 110(2) . . ? 
C2A C7A C8A 130(2) . . ? 
C7A C8A H8AA 109.5 . . ? 
C7A C8A H8AB 109.5 . . ? 
H8AA C8A H8AB 109.5 . . ? 
C7A C8A H8AC 109.5 . . ? 
H8AA C8A H8AC 109.5 . . ? 
H8AB C8A H8AC 109.5 . . ? 
C4A C9A H9AA 109.5 . . ? 
C4A C9A H9AB 109.5 . . ? 
H9AA C9A H9AB 109.5 . . ? 
C4A C9A H9AC 109.5 . . ? 
H9AA C9A H9AC 109.5 . . ? 
H9AB C9A H9AC 109.5 . . ? 
C3B C2B C7B 120.0 . . ? 
C3B C2B C1 120.1(8) . . ? 
C7B C2B C1 119.8(8) . . ? 
C2B C3B C4B 120.0 . . ? 
C2B C3B C8B 130.1(16) . . ? 
C4B C3B C8B 109.9(16) . . ? 
C3B C4B C5B 120.0 . . ? 
C3B C4B H4B 120.0 . . ? 
C5B C4B H4B 120.0 . . ? 
C6B C5B C4B 120.0 . . ? 
C7B C6B C5B 120.0 . . ? 
C7B C6B C9B 110.2(15) . . ? 
C5B C6B C9B 129.8(15) . . ? 
C6B C7B C2B 120.0 . . ? 
C6B C7B H7B 120.0 . . ? 
C2B C7B H7B 120.0 . . ? 
C3B C8B H8BA 109.5 . . ? 
C3B C8B H8BB 109.5 . . ? 
H8BA C8B H8BB 109.5 . . ? 
C3B C8B H8BC 109.5 . . ? 
H8BA C8B H8BC 109.5 . . ? 
H8BB C8B H8BC 109.5 . . ? 
C6B C9B H9BA 109.5 . . ? 
C6B C9B H9BB 109.5 . . ? 
H9BA C9B H9BB 109.5 . . ? 
C6B C9B H9BC 109.5 . . ? 
H9BA C9B H9BC 109.5 . . ? 
H9BB C9B H9BC 109.5 . . ? 
O7 C10 O7 125.1(8) 12 . ? 
O7 C10 C11A 114.1(14) 12 . ? 
O7 C10 C11A 120.4(15) . . ? 
O7 C10 C11B 124.4(13) 12 . ? 
O7 C10 C11B 110.4(12) . . ? 
C12A C11A C16A 120.0 . . ? 
C12A C11A C10 125(2) . . ? 
C16A C11A C10 115(2) . . ? 
C13A C12A C11A 120.0 . . ? 
C13A C12A C17A 115(3) . . ? 
C11A C12A C17A 124(3) . . ? 
C12A C13A C14A 120.0 . . ? 
C12A C13A H13A 120.0 . . ? 
C14A C13A H13A 120.0 . . ? 
C15A C14A C13A 120.0 . . ? 
C15A C14A C19 126(2) . . ? 
C13A C14A C19 114(3) . . ? 
C16A C15A C14A 120.0 . . ? 
C16A C15A C18A 117(2) . . ? 
C14A C15A C18A 123(2) . . ? 
C15A C16A C11A 120.0 . . ? 
C15A C16A H16A 120.0 . . ? 
C11A C16A H16A 120.0 . . ? 
C12A C17A H17A 109.5 . . ? 
C12A C17A H17B 109.5 . . ? 
H17A C17A H17B 109.5 . . ? 
C12A C17A H17C 109.5 . . ? 
H17A C17A H17C 109.5 . . ? 
H17B C17A H17C 109.5 . . ? 
C15A C18A H18A 109.5 . . ? 
C15A C18A H18B 109.5 . . ? 
H18A C18A H18B 109.5 . . ? 
C15A C18A H18C 109.5 . . ? 
H18A C18A H18C 109.5 . . ? 
H18B C18A H18C 109.5 . . ? 
C12B C11B C16B 120.0 . . ? 
C12B C11B C10 110.3(19) . . ? 
C16B C11B C10 129(2) . . ? 
C13B C12B C11B 120.0 . . ? 
C13B C12B H12B 120.0 . . ? 
C11B C12B H12B 120.0 . . ? 
C14B C13B C12B 120.0 . . ? 
C14B C13B C17B 123(3) . . ? 
C12B C13B C17B 117(3) . . ? 
C15B C14B C13B 120.0 . . ? 
C15B C14B C19 114(2) . . ? 
C13B C14B C19 126(2) . . ? 
C14B C15B C16B 120.0 . . ? 
C14B C15B H15B 120.0 . . ? 
C16B C15B H15B 120.0 . . ? 
C15B C16B C11B 120.0 . . ? 
C15B C16B C18B 121(2) . . ? 
C11B C16B C18B 119(2) . . ? 
C13B C17B H17D 109.5 . . ? 
C13B C17B H17E 109.5 . . ? 
H17D C17B H17E 109.5 . . ? 
C13B C17B H17F 109.5 . . ? 
H17D C17B H17F 109.5 . . ? 
H17E C17B H17F 109.5 . . ? 
C16B C18B H18D 109.5 . . ? 
C16B C18B H18E 109.5 . . ? 
H18D C18B H18E 109.5 . . ? 
C16B C18B H18F 109.5 . . ? 
H18D C18B H18F 109.5 . . ? 
H18E C18B H18F 109.5 . . ? 
O8 C19 O8 124.7(8) . 12 ? 
O8 C19 C14B 116.7(18) . . ? 
O8 C19 C14B 118.6(18) 12 . ? 
O8 C19 C14A 120.8(17) . . ? 
O8 C19 C14A 114.5(17) 12 . ? 
C24 C20 C21 111.2(12) . . ? 
C24 C20 Zr1 76.2(6) . . ? 
C21 C20 Zr1 74.2(6) . . ? 
C24 C20 H20 124.4 . . ? 
C21 C20 H20 124.4 . . ? 
Zr1 C20 H20 116.9 . . ? 
C20 C21 C22 107.6(10) . . ? 
C20 C21 Zr1 75.0(6) . . ? 
C22 C21 Zr1 74.3(5) . . ? 
C20 C21 H21 126.2 . . ? 
C22 C21 H21 126.2 . . ? 
Zr1 C21 H21 116.6 . . ? 
C23 C22 C21 102.9(9) . . ? 
C23 C22 Zr1 73.7(5) . . ? 
C21 C22 Zr1 72.7(5) . . ? 
C23 C22 H22 128.6 . . ? 
C21 C22 H22 128.6 . . ? 
Zr1 C22 H22 117.6 . . ? 
C24 C23 C22 109.9(10) . . ? 
C24 C23 Zr1 75.2(5) . . ? 
C22 C23 Zr1 74.8(5) . . ? 
C24 C23 H23 125.1 . . ? 
C22 C23 H23 125.1 . . ? 
Zr1 C23 H23 116.8 . . ? 
C20 C24 C23 108.5(11) . . ? 
C20 C24 Zr1 74.7(6) . . ? 
C23 C24 Zr1 73.5(5) . . ? 
C20 C24 H24 125.7 . . ? 
C23 C24 H24 125.7 . . ? 
Zr1 C24 H24 117.9 . . ? 
C25 C25 C26 109.0(5) 12 . ? 
C25 C25 Zr2 74.73(17) 12 . ? 
C26 C25 Zr2 73.3(4) . . ? 
C25 C25 H25 125.5 12 . ? 
C26 C25 H25 125.5 . . ? 
Zr2 C25 H25 118.4 . . ? 
C25 C26 C27 108.4(8) . . ? 
C25 C26 Zr2 75.2(4) . . ? 
C27 C26 Zr2 73.6(5) . . ? 
C25 C26 H26 125.8 . . ? 
C27 C26 H26 125.8 . . ? 
Zr2 C26 H26 117.4 . . ? 
C26 C27 C26 105.1(10) 12 . ? 
C26 C27 Zr2 73.9(5) 12 . ? 
C26 C27 Zr2 73.9(5) . . ? 
C26 C27 H27 127.4 12 . ? 
C26 C27 H27 127.4 . . ? 
Zr2 C27 H27 117.1 . . ? 
C29 C28 C29 110.3(13) 10_665 . ? 
C29 C28 Zr3 74.3(6) 10_665 . ? 
C29 C28 Zr3 74.3(6) . . ? 
C29 C28 H28 124.9 10_665 . ? 
C29 C28 H28 124.9 . . ? 
Zr3 C28 H28 118.3 . . ? 
C28 C29 C30 107.5(9) . . ? 
C28 C29 Zr3 74.7(6) . . ? 
C30 C29 Zr3 75.6(5) . . ? 
C28 C29 H29 126.2 . . ? 
C30 C29 H29 126.2 . . ? 
Zr3 C29 H29 115.7 . . ? 
C30 C30 C29 107.3(6) 10_665 . ? 
C30 C30 Zr3 74.25(19) 10_665 . ? 
C29 C30 Zr3 72.6(4) . . ? 
C30 C30 H30 126.3 10_665 . ? 
C29 C30 H30 126.3 . . ? 
Zr3 C30 H30 118.8 . . ? 
C1_1 O1_1 Cu1 127.0(4) . . ? 
C1_1 O2_1 Cu2 119.5(4) . . ? 
C8_1 O3_1 Cu3 125.9(4) . . ? 
C8_1 O4_1 Cu4 119.9(4) . . ? 
O2_1 C1_1 O1_1 125.0(6) . . ? 
O2_1 C1_1 C3_1 117.6(6) . . ? 
O1_1 C1_1 C3_1 117.4(6) . . ? 
C7_1 C2_1 C3_1 121.1(7) . . ? 
C7_1 C2_1 H2_1 119.5 . . ? 
C3_1 C2_1 H2_1 119.5 . . ? 
C4_1 C3_1 C2_1 117.9(6) . . ? 
C4_1 C3_1 C1_1 122.8(6) . . ? 
C2_1 C3_1 C1_1 119.1(6) . . ? 
C5_1 C4_1 C3_1 120.6(7) . . ? 
C5_1 C4_1 H4_1 119.7 . . ? 
C3_1 C4_1 H4_1 119.7 . . ? 
C4_1 C5_1 C6_1 121.7(8) . . ? 
C4_1 C5_1 S1_4 115.2(6) . . ? 
C6_1 C5_1 S1_4 120.7(7) . . ? 
C4_1 C5_1 S1_1 122.0(7) . . ? 
C6_1 C5_1 S1_1 114.2(7) . . ? 
C5_1 C6_1 C7_1 118.1(7) . . ? 
C5_1 C6_1 H6_1 121.0 . . ? 
C7_1 C6_1 H6_1 121.0 . . ? 
C2_1 C7_1 C6_1 120.6(6) . . ? 
C2_1 C7_1 C8_1 119.2(7) . . ? 
C6_1 C7_1 C8_1 120.3(7) . . ? 
O4_1 C8_1 O3_1 125.0(6) . . ? 
O4_1 C8_1 C7_1 117.7(6) . . ? 
O3_1 C8_1 C7_1 117.3(6) . . ? 
O5_1 S1_1 O6_1 115.3(3) . . ? 
O5_1 S1_1 O7_1 115.2(3) . . ? 
O6_1 S1_1 O7_1 115.1(3) . . ? 
O5_1 S1_1 C5_1 102.9(4) . . ? 
O6_1 S1_1 C5_1 103.0(4) . . ? 
O7_1 S1_1 C5_1 102.8(4) . . ? 
O5_2 S1_2 O5_2 114.6(6) . 10 ? 
O5_2 S1_2 O6_2 112.4(3) . . ? 
O5_2 S1_2 O6_2 112.4(3) 10 . ? 
O5_2 S1_2 C5_2 105.9(3) . . ? 
O5_2 S1_2 C5_2 105.9(3) 10 . ? 
O6_2 S1_2 C5_2 104.8(5) . . ? 
C1_2 O1_2 Cu1 118.1(4) . . ? 
C1_2 O2_2 Cu2 126.3(4) . . ? 
O2_2 C1_2 O1_2 126.8(6) . . ? 
O2_2 C1_2 C3_2 116.2(6) . . ? 
O1_2 C1_2 C3_2 117.0(6) . . ? 
C3_2 C2_2 C3_2 120.0(9) 10 . ? 
C3_2 C2_2 H2_2 120.0 10 . ? 
C3_2 C2_2 H2_2 120.0 . . ? 
C2_2 C3_2 C4_2 119.6(7) . . ? 
C2_2 C3_2 C1_2 120.6(6) . . ? 
C4_2 C3_2 C1_2 119.8(6) . . ? 
C5_2 C4_2 C3_2 120.0(7) . . ? 
C5_2 C4_2 H4_2 120.0 . . ? 
C3_2 C4_2 H4_2 120.0 . . ? 
C4_2 C5_2 C4_2 120.7(9) . 10 ? 
C4_2 C5_2 S1_2 119.6(5) . . ? 
C4_2 C5_2 S1_2 119.6(5) 10 . ? 
O5_3 S1_3 O5_3 117.4(6) 12 . ? 
O5_3 S1_3 O6_3 111.7(3) 12 . ? 
O5_3 S1_3 O6_3 111.7(3) . . ? 
O5_3 S1_3 C5_3 106.3(3) 12 . ? 
O5_3 S1_3 C5_3 106.3(3) . . ? 
O6_3 S1_3 C5_3 102.0(5) . . ? 
C1_3 O1_3 Cu3 120.1(4) . . ? 
C1_3 O2_3 Cu4 125.6(4) . . ? 
O1_3 C1_3 O2_3 125.6(6) . . ? 
O1_3 C1_3 C3_3 117.5(6) . . ? 
O2_3 C1_3 C3_3 116.9(6) . . ? 
C3_3 C2_3 C3_3 119.4(9) 12 . ? 
C3_3 C2_3 H2_3 120.3 12 . ? 
C3_3 C2_3 H2_3 120.3 . . ? 
C4_3 C3_3 C2_3 119.4(6) . . ? 
C4_3 C3_3 C1_3 120.4(6) . . ? 
C2_3 C3_3 C1_3 120.1(6) . . ? 
C3_3 C4_3 C5_3 121.5(7) . . ? 
C3_3 C4_3 H4_3 119.3 . . ? 
C5_3 C4_3 H4_3 119.3 . . ? 
C4_3 C5_3 C4_3 118.7(9) 12 . ? 
C4_3 C5_3 S1_3 120.6(4) 12 . ? 
C4_3 C5_3 S1_3 120.6(4) . . ? 
O7_4 S1_4 O5_4 115.4(3) . . ? 
O7_4 S1_4 O6_4 115.4(3) . . ? 
O5_4 S1_4 O6_4 115.4(3) . . ? 
O7_4 S1_4 C5_1 106.1(8) . . ? 
O5_4 S1_4 C5_1 102.7(8) . . ? 
O6_4 S1_4 C5_1 98.9(8) . . ? 
C1_5 O1_5 Cu2 116.6(10) . . ? 
C1_5 N1_5 C2_5 121.9(13) . . ? 
C1_5 N1_5 C3_5 121.7(15) . . ? 
C2_5 N1_5 C3_5 116.4(13) . . ? 
O1_5 C1_5 N1_5 121.8(14) . . ? 
O1_5 C1_5 H1_5 119.1 . . ? 
N1_5 C1_5 H1_5 119.1 . . ? 
N1_5 C2_5 H2A_5 109.5 . . ? 
N1_5 C2_5 H2B_5 109.5 . . ? 
H2A_5 C2_5 H2B_5 109.5 . . ? 
N1_5 C2_5 H2C_5 109.5 . . ? 
H2A_5 C2_5 H2C_5 109.5 . . ? 
H2B_5 C2_5 H2C_5 109.5 . . ? 
N1_5 C3_5 H3A_5 109.5 . . ? 
N1_5 C3_5 H3B_5 109.5 . . ? 
H3A_5 C3_5 H3B_5 109.5 . . ? 
N1_5 C3_5 H3C_5 109.5 . . ? 
H3A_5 C3_5 H3C_5 109.5 . . ? 
H3B_5 C3_5 H3C_5 109.5 . . ? 
C3_6 N1_6 C1_6 136.4(17) . . ? 
C3_6 N1_6 C2_6 109.0(15) . . ? 
C1_6 N1_6 C2_6 113.6(13) . . ? 
O1_6 C1_6 N1_6 126.7(15) . . ? 
O1_6 C1_6 H1_6 116.7 . . ? 
N1_6 C1_6 H1_6 116.7 . . ? 
N1_6 C2_6 H2A_6 109.5 . . ? 
N1_6 C2_6 H2B_6 109.5 . . ? 
H2A_6 C2_6 H2B_6 109.5 . . ? 
N1_6 C2_6 H2C_6 109.5 . . ? 
H2A_6 C2_6 H2C_6 109.5 . . ? 
H2B_6 C2_6 H2C_6 109.5 . . ? 
N1_6 C3_6 H3A_6 109.5 . . ? 
N1_6 C3_6 H3B_6 109.5 . . ? 
H3A_6 C3_6 H3B_6 109.5 . . ? 
N1_6 C3_6 H3C_6 109.5 . . ? 
H3A_6 C3_6 H3C_6 109.5 . . ? 
H3B_6 C3_6 H3C_6 109.5 . . ? 
  
loop_ 
 _geom_hbond_atom_site_label_D 
 _geom_hbond_atom_site_label_H 
 _geom_hbond_atom_site_label_A 
 _geom_hbond_distance_DH 
 _geom_hbond_distance_HA 
 _geom_hbond_distance_DA 
 _geom_hbond_angle_DHA 
 _geom_hbond_site_symmetry_A 
 _geom_hbond_publ_flag 
O13 H13 S1_3  0.95 2.92 3.871(6) 177.2 . yes 
O13 H13 O6_3  0.95 1.81 2.688(9) 152.8 . yes 
  
_refine_diff_density_max    1.028 
_refine_diff_density_min   -0.646 
_refine_diff_density_rms    0.104 
  
  
  
  

# END ===

 
data_goss_sq 


# start Validation Reply Form
_vrf_THETM01_goss_sq
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: As in similar MOPs, this compound consistently deposits as 
weakly diffracting crystals. The data herein represents the best 
of several trials.
;

# end Validation Reply Form
  
_audit_creation_method            'SHELXL-2018/3' 
_shelx_SHELXL_version_number      '2018/3' 
_chemical_name_systematic         ? 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          'C228 H180 Cu24 N12 O180 S24, 24(C3 H7 N O)' 
_chemical_formula_sum 
 'C300 H348 Cu24 N36 O204 S24' 
_chemical_formula_weight          10016.52 
  
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0181   0.0091 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Cu'  'Cu'  -1.9646   0.5888 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'N'  'N'   0.0311   0.0180 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0492   0.0322 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'S'  'S'   0.3331   0.5567 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
  
_space_group_crystal_system       tetragonal 
_space_group_IT_number            128 
_space_group_name_H-M_alt         'P 4/m n c' 
_space_group_name_Hall            '-P 4 2n' 
  
_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' 
 '-y, x, z' 
 'y, -x, z' 
 '-x+1/2, y+1/2, -z+1/2' 
 'x+1/2, -y+1/2, -z+1/2' 
 'y+1/2, x+1/2, -z+1/2' 
 '-y+1/2, -x+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x, y, -z' 
 'y, -x, -z' 
 '-y, x, -z' 
 'x-1/2, -y-1/2, z-1/2' 
 '-x-1/2, y-1/2, z-1/2' 
 '-y-1/2, -x-1/2, z-1/2' 
 'y-1/2, x-1/2, z-1/2' 
  
_cell_length_a                    35.9458(6) 
_cell_length_b                    35.9458(6) 
_cell_length_c                    28.2850(7) 
_cell_angle_alpha                 90 
_cell_angle_beta                  90 
_cell_angle_gamma                 90 
_cell_volume                      36547.1(15) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     150(2) 
_cell_measurement_reflns_used     9897 
_cell_measurement_theta_min       3.16 
_cell_measurement_theta_max       55.02 
  
_exptl_crystal_description        block 
_exptl_crystal_colour             blue 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ? 
_exptl_crystal_density_diffrn     0.910 
_exptl_crystal_F_000              10224 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max           0.529 
_exptl_crystal_size_mid           0.349 
_exptl_crystal_size_min           0.303 
_exptl_absorpt_coefficient_mu     1.893 
_shelx_estimated_absorpt_T_min    ? 
_shelx_estimated_absorpt_T_max    ? 
_exptl_absorpt_correction_type   multi-scan 
_exptl_absorpt_correction_T_min  0.5609 
_exptl_absorpt_correction_T_max  0.7516 
_exptl_absorpt_process_details     
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
; 
_exptl_absorpt_special_details    ? 
_diffrn_ambient_temperature       150(2) 
_diffrn_radiation_wavelength      1.54178 
_diffrn_radiation_type            CuK\a 
_diffrn_source                    ? 
_diffrn_measurement_device_type   'Bruker D8 Venture with Photon detector' 
_diffrn_measurement_method        'φ and ω shutterless scans' 
_diffrn_detector_area_resol_mean  10.42
_diffrn_reflns_number             143356 
_diffrn_reflns_av_unetI/netI      0.0240 
_diffrn_reflns_av_R_equivalents   0.0468 
_diffrn_reflns_limit_h_min        -39 
_diffrn_reflns_limit_h_max        29 
_diffrn_reflns_limit_k_min        -39 
_diffrn_reflns_limit_k_max        28 
_diffrn_reflns_limit_l_min        -31 
_diffrn_reflns_limit_l_max        31 
_diffrn_reflns_theta_min          2.749 
_diffrn_reflns_theta_max          59.013 
_diffrn_reflns_theta_full         59.013 
_diffrn_measured_fraction_theta_max   0.983 
_diffrn_measured_fraction_theta_full  0.983 
_diffrn_reflns_Laue_measured_fraction_max    0.983 
_diffrn_reflns_Laue_measured_fraction_full   0.983 
_diffrn_reflns_point_group_measured_fraction_max   0.983 
_diffrn_reflns_point_group_measured_fraction_full  0.983 
_reflns_number_total              13267 
_reflns_number_gt                 10497 
_reflns_threshold_expression      'I > 2σ(I)' 
_reflns_Friedel_coverage          0.000 
_reflns_Friedel_fraction_max      . 
_reflns_Friedel_fraction_full     . 
  
_reflns_special_details 
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
; 
  
_computing_data_collection        'Bruker APEX3' 
_computing_cell_refinement        'Bruker SAINT' 
_computing_data_reduction         'Bruker SAINT' 
_computing_structure_solution     'SHELXT 2014/5 (Sheldrick, 2014)' 
_computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' 
_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)+(0.1943P)²+76.9607P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      iterative 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        . 
_refine_ls_number_reflns          13267 
_refine_ls_number_parameters      725 
_refine_ls_number_restraints      1659 
_refine_ls_R_factor_all           0.1094 
_refine_ls_R_factor_gt            0.0924 
_refine_ls_wR_factor_ref          0.2980 
_refine_ls_wR_factor_gt           0.2624 
_refine_ls_goodness_of_fit_ref    1.021 
_refine_ls_restrained_S_all       1.043 
_refine_ls_shift/su_max           0.001 
_refine_ls_shift/su_mean          0.000 
  
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 
Cu1 Cu 0.47210(2) 0.65549(2) 0.30333(2) 0.0483(2) Uani 1 1 d . . . . . 
Cu2 Cu 0.46255(2) 0.70631(2) 0.23648(2) 0.0519(3) Uani 1 1 d . . . . . 
Cu3 Cu 0.62495(3) 0.68537(3) 0.500000 0.0575(3) Uani 1 2 d S T P . . 
Cu4 Cu 0.66787(3) 0.74505(3) 0.500000 0.0591(3) Uani 1 2 d S T P . . 
S1_1 S 0.58441(8) 0.85085(6) 0.31282(9) 0.1088(8) Uani 1 1 d D U . . . 
O1_1 O 0.50363(11) 0.69488(11) 0.33060(13) 0.0631(9) Uani 1 1 d . U . . . 
O2_1 O 0.49655(12) 0.73768(11) 0.27307(13) 0.0657(10) Uani 1 1 d . U . . . 
O3_1 O 0.59769(12) 0.71251(11) 0.45092(14) 0.0697(11) Uani 1 1 d . U . . . 
O4_1 O 0.63371(12) 0.76301(12) 0.45088(15) 0.0720(11) Uani 1 1 d . U . . . 
O5_1 O 0.5489(3) 0.8668(3) 0.2968(5) 0.151(4) Uani 0.732(9) 1 d D U P A 1 
O6_1 O 0.6060(3) 0.8414(3) 0.2726(3) 0.153(4) Uani 0.732(9) 1 d D U P A 1 
H6O_1 H 0.612850 0.860986 0.258800 0.230 Uiso 0.732(9) 1 calc R U P A 1 
O7_1 O 0.6019(3) 0.87251(19) 0.3471(3) 0.111(3) Uani 0.732(9) 1 d D U P A 1 
O5'_1 O 0.6244(3) 0.8482(6) 0.3069(10) 0.151(4) Uani 0.268(9) 1 d D U P A 2 
H5'_1 H 0.632400 0.867610 0.293833 0.227 Uiso 0.268(9) 1 calc R U P A 2 
O6'_1 O 0.5758(9) 0.8769(4) 0.3499(7) 0.153(4) Uani 0.268(9) 1 d D U P A 2 
O7'_1 O 0.5646(7) 0.8548(5) 0.2713(6) 0.111(3) Uani 0.268(9) 1 d D U P A 2 
C1_1 C 0.51052(14) 0.72521(17) 0.31079(18) 0.0565(12) Uani 1 1 d . U . . . 
C2_1 C 0.55750(16) 0.73744(16) 0.37413(19) 0.0586(13) Uani 1 1 d . U . . . 
H2_1 H 0.551629 0.713702 0.386877 0.070 Uiso 1 1 calc R U . . . 
C3_1 C 0.53878(16) 0.75038(16) 0.33492(19) 0.0582(12) Uani 1 1 d . U . . . 
C4_1 C 0.54670(18) 0.78544(18) 0.3173(2) 0.0671(14) Uani 1 1 d . U . . . 
H4_1 H 0.533738 0.794492 0.290388 0.081 Uiso 1 1 calc R U . . . 
C5_1 C 0.57297(19) 0.80692(17) 0.3384(2) 0.0762(16) Uani 1 1 d D U . . . 
C6_1 C 0.59297(17) 0.79445(17) 0.3766(2) 0.0679(14) Uani 1 1 d . U . . . 
H6_1 H 0.611883 0.809475 0.390205 0.081 Uiso 1 1 calc R U . . . 
C7_1 C 0.58506(16) 0.75920(16) 0.3951(2) 0.0626(13) Uani 1 1 d . U . . . 
C8_1 C 0.60799(18) 0.74326(17) 0.4360(2) 0.0659(15) Uani 1 1 d . U . . . 
S1_2 S 0.61614(7) 0.66628(8) 0.08576(7) 0.1113(8) Uani 1 1 d D U . . . 
O1_2 O 0.51424(11) 0.64000(12) 0.26435(12) 0.0632(10) Uani 1 1 d . U . . . 
O2_2 O 0.50588(11) 0.68250(11) 0.20741(13) 0.0625(9) Uani 1 1 d . U . . . 
O3_2 O 0.62406(11) 0.56109(11) 0.26505(13) 0.0629(10) Uani 1 1 d . U . . . 
O4_2 O 0.66751(11) 0.56945(11) 0.20918(14) 0.0632(10) Uani 1 1 d . U . . . 
O5_2 O 0.6113(4) 0.7063(3) 0.0936(4) 0.156(5) Uani 0.556(7) 1 d D U P B 1 
O6_2 O 0.5885(3) 0.6541(4) 0.0518(3) 0.161(4) Uani 0.556(7) 1 d D U P B 1 
H6O_2 H 0.593823 0.662657 0.025000 0.241 Uiso 0.556(7) 1 calc R U P B 1 
O7_2 O 0.6521(3) 0.6555(4) 0.0767(5) 0.145(4) Uani 0.556(7) 1 d D U P B 1 
O5'_2 O 0.5879(4) 0.6891(5) 0.0691(6) 0.156(5) Uani 0.444(7) 1 d D U P B 2 
O6'_2 O 0.6254(5) 0.6356(4) 0.0552(4) 0.161(4) Uani 0.444(7) 1 d D U P B 2 
H6'_2 H 0.632407 0.643726 0.028879 0.241 Uiso 0.444(7) 1 calc R U P B 2 
O7'_2 O 0.6499(3) 0.6856(4) 0.0989(5) 0.145(4) Uani 0.444(7) 1 d D U P B 2 
C1_2 C 0.52315(14) 0.65626(15) 0.22700(19) 0.0522(12) Uani 1 1 d . U . . . 
C2_2 C 0.57845(15) 0.61418(15) 0.22387(19) 0.0552(12) Uani 1 1 d . U . . . 
H2_2 H 0.570567 0.603339 0.252817 0.066 Uiso 1 1 calc R U . . . 
C3_2 C 0.55683(15) 0.64164(16) 0.20220(18) 0.0553(12) Uani 1 1 d . U . . . 
C4_2 C 0.56808(16) 0.65705(18) 0.1596(2) 0.0632(14) Uani 1 1 d . U . . . 
H4_2 H 0.553512 0.675765 0.144817 0.076 Uiso 1 1 calc R U . . . 
C5_2 C 0.60099(16) 0.64480(18) 0.13878(19) 0.0685(15) Uani 1 1 d D U . . . 
C6_2 C 0.62287(17) 0.61783(17) 0.1601(2) 0.0645(14) Uani 1 1 d . U . . . 
H6_2 H 0.645297 0.609855 0.145560 0.077 Uiso 1 1 calc R U . . . 
C7_2 C 0.61186(15) 0.60267(15) 0.20269(18) 0.0550(12) Uani 1 1 d . U . . . 
C8_2 C 0.63691(15) 0.57532(14) 0.22820(19) 0.0554(12) Uani 1 1 d . U . . . 
S1_3 S 0.31625(9) 0.81227(7) 0.34432(12) 0.1335(11) Uani 1 1 d D U . . . 
O1_3 O 0.42883(11) 0.67739(11) 0.33235(14) 0.0638(10) Uani 1 1 d . U . . . 
O2_3 O 0.42138(11) 0.72229(11) 0.27778(14) 0.0663(10) Uani 1 1 d . U . . . 
O3_3 O 0.33313(12) 0.65904(13) 0.45134(16) 0.0765(12) Uani 1 1 d . U . . . 
O4_3 O 0.28254(12) 0.69588(12) 0.45102(15) 0.0742(11) Uani 1 1 d . U . . . 
O5_3 O 0.3479(4) 0.8369(3) 0.3550(8) 0.151(6) Uani 0.463(12) 1 d D U P C 1 
O6_3 O 0.3077(5) 0.8141(4) 0.2962(4) 0.135(4) Uani 0.463(12) 1 d D U P C 1 
H6O_3 H 0.292083 0.797533 0.289447 0.203 Uiso 0.463(12) 1 calc R U P C 1 
O7_3 O 0.2862(5) 0.8176(5) 0.3755(6) 0.159(5) Uani 0.463(12) 1 d D U P C 1 
O6'_3 O 0.2871(4) 0.8042(3) 0.3092(4) 0.135(4) Uani 0.537(12) 1 d D U P C 2 
H6'_3 H 0.297083 0.797275 0.283760 0.203 Uiso 0.537(12) 1 calc R U P C 2 
O7'_3 O 0.2985(6) 0.8238(5) 0.3869(5) 0.159(5) Uani 0.537(12) 1 d D U P C 2 
O8'_3 O 0.3421(6) 0.8337(4) 0.3145(7) 0.150(5) Uani 0.537(12) 1 d . U P C 2 
C1_3 C 0.41257(14) 0.70514(17) 0.3144(2) 0.0582(13) Uani 1 1 d . U . . . 
C2_3 C 0.36407(16) 0.69891(17) 0.3769(2) 0.0622(13) Uani 1 1 d . U . . . 
H2_3 H 0.375318 0.675929 0.385320 0.075 Uiso 1 1 calc R U . . . 
C3_3 C 0.37931(16) 0.72002(16) 0.3409(2) 0.0613(13) Uani 1 1 d . U . . . 
C4_3 C 0.3647(2) 0.75415(19) 0.3306(3) 0.0804(18) Uani 1 1 d . U . . . 
H4_3 H 0.375331 0.768953 0.306329 0.097 Uiso 1 1 calc R U . . . 
C5_3 C 0.3342(2) 0.76712(19) 0.3558(3) 0.093(2) Uani 1 1 d D U . . . 
C6_3 C 0.3172(2) 0.7453(2) 0.3900(3) 0.0842(19) Uani 1 1 d . U . . . 
H6_3 H 0.295476 0.753804 0.405743 0.101 Uiso 1 1 calc R U . . . 
C7_3 C 0.33243(17) 0.71089(17) 0.4010(2) 0.0681(15) Uani 1 1 d . U . . . 
C8_3 C 0.31384(16) 0.68557(19) 0.4376(2) 0.0663(14) Uani 1 1 d . U . . . 
O1_4 O 0.70614(17) 0.78991(17) 0.500000 0.0756(13) Uani 1 2 d DS TU P . . 
N1_4 N 0.7677(2) 0.8027(2) 0.500000 0.0870(13) Uani 1 2 d DS TU P . . 
C1_4 C 0.7398(3) 0.7803(3) 0.500000 0.0820(13) Uani 1 2 d DS TU P . . 
H1_4 H 0.745011 0.754384 0.500000 0.098 Uiso 1 2 calc R U P . . 
C2_4 C 0.7603(3) 0.8427(3) 0.500000 0.0887(19) Uani 1 2 d DS TU P . . 
H2A_4 H 0.783957 0.856333 0.500000 0.133 Uiso 1 2 calc R U P . . 
H2B_4 H 0.746043 0.849327 0.471711 0.133 Uiso 0.5 1 calc R U P . . 
H2C_4 H 0.746043 0.849327 0.528289 0.133 Uiso 0.5 1 calc R U P . . 
C3_4 C 0.8069(3) 0.7907(3) 0.500000 0.097(2) Uani 1 2 d DS TU P . . 
H3A_4 H 0.823095 0.812586 0.500000 0.145 Uiso 1 2 calc R U P . . 
H3B_4 H 0.811797 0.775722 0.528289 0.145 Uiso 0.5 1 calc R U P . . 
H3C_4 H 0.811797 0.775722 0.471711 0.145 Uiso 0.5 1 calc R U P . . 
O1_5 O 0.45124(19) 0.74418(16) 0.17960(19) 0.1104(14) Uani 1 1 d D U . . . 
N1_5 N 0.4157(3) 0.7540(2) 0.1133(3) 0.1337(16) Uani 1 1 d D U . . . 
C1_5 C 0.4319(3) 0.7375(3) 0.1457(3) 0.1238(15) Uani 1 1 d D U . . . 
H1_5 H 0.427876 0.711407 0.143121 0.149 Uiso 1 1 calc R U . . . 
C2_5 C 0.4264(4) 0.7930(3) 0.1085(4) 0.147(2) Uani 1 1 d D U . . . 
H2A_5 H 0.412587 0.804327 0.082297 0.220 Uiso 1 1 calc R U . . . 
H2B_5 H 0.420757 0.806314 0.137858 0.220 Uiso 1 1 calc R U . . . 
H2C_5 H 0.453172 0.794634 0.102026 0.220 Uiso 1 1 calc R U . . . 
C3_5 C 0.3889(3) 0.7372(3) 0.0800(4) 0.142(2) Uani 1 1 d D U . . . 
H3A_5 H 0.380077 0.756157 0.057838 0.213 Uiso 1 1 calc R U . . . 
H3B_5 H 0.401098 0.717082 0.062484 0.213 Uiso 1 1 calc R U . . . 
H3C_5 H 0.367723 0.727084 0.097706 0.213 Uiso 1 1 calc R U . . . 
O1_6 O 0.5628(3) 0.8418(3) 0.1309(4) 0.173(3) Uani 1 1 d D U . . . 
N1_6 N 0.5623(3) 0.7845(3) 0.1608(4) 0.161(2) Uani 1 1 d D U . . . 
C1_6 C 0.5712(4) 0.8190(3) 0.1615(5) 0.163(2) Uani 1 1 d D U . . . 
H1_6 H 0.585439 0.827624 0.187583 0.196 Uiso 1 1 calc R U . . . 
C2_6 C 0.5394(4) 0.7662(4) 0.1272(5) 0.165(3) Uani 1 1 d D U . . . 
H2A_6 H 0.537353 0.739764 0.135362 0.248 Uiso 1 1 calc R U . . . 
H2B_6 H 0.514578 0.777485 0.127280 0.248 Uiso 1 1 calc R U . . . 
H2C_6 H 0.550393 0.768636 0.095610 0.248 Uiso 1 1 calc R U . . . 
C3_6 C 0.5777(4) 0.7586(3) 0.1960(4) 0.159(3) Uani 1 1 d D U . . . 
H3A_6 H 0.568009 0.733551 0.190222 0.239 Uiso 1 1 calc R U . . . 
H3B_6 H 0.604937 0.758287 0.193483 0.239 Uiso 1 1 calc R U . . . 
H3C_6 H 0.570566 0.766732 0.227806 0.239 Uiso 1 1 calc R U . . . 
O1_7 O 0.3028(4) 0.6656(5) 0.2851(6) 0.131(2) Uani 0.485(7) 1 d D U P D 1 
N1_7 N 0.3239(5) 0.7060(5) 0.2321(6) 0.129(2) Uani 0.485(7) 1 d D U P D 1 
C1_7 C 0.3248(6) 0.6737(5) 0.2508(7) 0.129(2) Uani 0.485(7) 1 d D U P D 1 
H1_7 H 0.341690 0.655506 0.239341 0.155 Uiso 0.485(7) 1 calc R U P D 1 
C2_7 C 0.2982(6) 0.7316(6) 0.2514(8) 0.127(2) Uani 0.485(7) 1 d D U P D 1 
H2A_7 H 0.299984 0.755285 0.234452 0.190 Uiso 0.485(7) 1 calc R U P D 1 
H2B_7 H 0.272958 0.721642 0.248365 0.190 Uiso 0.485(7) 1 calc R U P D 1 
H2C_7 H 0.303929 0.735587 0.284943 0.190 Uiso 0.485(7) 1 calc R U P D 1 
C3_7 C 0.3494(5) 0.7191(6) 0.1949(7) 0.130(2) Uani 0.485(7) 1 d D U P D 1 
H3A_7 H 0.343108 0.744786 0.186420 0.195 Uiso 0.485(7) 1 calc R U P D 1 
H3B_7 H 0.375052 0.718118 0.206532 0.195 Uiso 0.485(7) 1 calc R U P D 1 
H3C_7 H 0.346977 0.703165 0.166947 0.195 Uiso 0.485(7) 1 calc R U P D 1 
O1_8 O 0.2721(4) 0.7313(4) 0.2774(5) 0.131(2) Uani 0.515(7) 1 d D U P D 2 
N1_8 N 0.2944(5) 0.6746(5) 0.2738(6) 0.129(2) Uani 0.515(7) 1 d D U P D 2 
C1_8 C 0.2940(6) 0.7092(5) 0.2619(7) 0.129(2) Uani 0.515(7) 1 d D U P D 2 
H1_8 H 0.312004 0.717678 0.239673 0.155 Uiso 0.515(7) 1 calc R U P D 2 
C2_8 C 0.2720(5) 0.6603(6) 0.3121(7) 0.127(2) Uani 0.515(7) 1 d D U P D 2 
H2A_8 H 0.276339 0.633542 0.315390 0.190 Uiso 0.515(7) 1 calc R U P D 2 
H2B_8 H 0.278842 0.672943 0.341539 0.190 Uiso 0.515(7) 1 calc R U P D 2 
H2C_8 H 0.245668 0.664810 0.305249 0.190 Uiso 0.515(7) 1 calc R U P D 2 
C3_8 C 0.3274(5) 0.6518(6) 0.2621(7) 0.130(2) Uani 0.515(7) 1 d D U P D 2 
H3A_8 H 0.323607 0.626271 0.273410 0.195 Uiso 0.515(7) 1 calc R U P D 2 
H3B_8 H 0.331062 0.651526 0.227789 0.195 Uiso 0.515(7) 1 calc R U P D 2 
H3C_8 H 0.349473 0.662369 0.277426 0.195 Uiso 0.515(7) 1 calc R U P D 2 
O1_9 O 0.6599(3) 0.8024(4) 0.2105(3) 0.221(3) Uani 1 1 d D U . . . 
N1_9 N 0.6891(4) 0.7769(4) 0.1485(4) 0.209(3) Uani 1 1 d D U . . . 
C1_9 C 0.6827(5) 0.7820(5) 0.1906(5) 0.212(3) Uani 1 1 d D U . . . 
H1_9 H 0.697766 0.767822 0.211504 0.254 Uiso 1 1 calc R U . . . 
C2_9 C 0.6650(5) 0.7975(5) 0.1153(5) 0.211(4) Uani 1 1 d D U . . . 
H2A_9 H 0.672232 0.791653 0.082718 0.317 Uiso 1 1 calc R U . . . 
H2B_9 H 0.638988 0.790293 0.120312 0.317 Uiso 1 1 calc R U . . . 
H2C_9 H 0.667710 0.824308 0.120743 0.317 Uiso 1 1 calc R U . . . 
C3_9 C 0.7098(4) 0.7467(5) 0.1268(5) 0.206(4) Uani 1 1 d D U . . . 
H3A_9 H 0.710293 0.750085 0.092452 0.309 Uiso 1 1 calc R U . . . 
H3B_9 H 0.735366 0.746689 0.139005 0.309 Uiso 1 1 calc R U . . . 
H3C_9 H 0.697880 0.722942 0.134433 0.309 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 
Cu1 O1_3 1.927(4) . ? 
Cu1 O1_2 1.955(4) . ? 
Cu1 O3_2 1.968(4) 3_655 ? 
Cu1 O1_1 1.971(4) . ? 
Cu1 Cu2 2.6516(9) . ? 
Cu2 O2_2 1.958(4) . ? 
Cu2 O2_1 1.959(4) . ? 
Cu2 O4_2 1.966(4) 3_655 ? 
Cu2 O2_3 1.971(4) . ? 
Cu2 O1_5 2.146(5) . ? 
Cu3 O3_3 1.959(4) 11_566 ? 
Cu3 O3_3 1.959(4) 4_565 ? 
Cu3 O3_1 1.960(4) . ? 
Cu3 O3_1 1.960(4) 10_556 ? 
Cu3 Cu4 2.6426(14) . ? 
Cu4 O4_1 1.963(4) 10_556 ? 
Cu4 O4_1 1.964(4) . ? 
Cu4 O4_3 1.979(4) 11_566 ? 
Cu4 O4_3 1.979(4) 4_565 ? 
Cu4 O1_4 2.120(6) . ? 
S1_1 O7'_1 1.381(11) . ? 
S1_1 O7_1 1.392(7) . ? 
S1_1 O6_1 1.419(8) . ? 
S1_1 O6'_1 1.440(11) . ? 
S1_1 O5'_1 1.452(11) . ? 
S1_1 O5_1 1.471(8) . ? 
S1_1 C5_1 1.785(6) . ? 
O1_1 C1_1 1.250(7) . ? 
O2_1 C1_1 1.261(6) . ? 
O3_1 C8_1 1.240(7) . ? 
O4_1 C8_1 1.240(7) . ? 
O6_1 H6O_1 0.8400 . ? 
O5'_1 H5'_1 0.8400 . ? 
C1_1 C3_1 1.522(8) . ? 
C2_1 C3_1 1.378(8) . ? 
C2_1 C7_1 1.395(8) . ? 
C2_1 H2_1 0.9500 . ? 
C3_1 C4_1 1.385(8) . ? 
C4_1 C5_1 1.358(9) . ? 
C4_1 H4_1 0.9500 . ? 
C5_1 C6_1 1.372(9) . ? 
C6_1 C7_1 1.400(8) . ? 
C6_1 H6_1 0.9500 . ? 
C7_1 C8_1 1.531(8) . ? 
S1_2 O7_2 1.373(8) . ? 
S1_2 O5'_2 1.389(9) . ? 
S1_2 O6'_2 1.441(10) . ? 
S1_2 O7'_2 1.448(10) . ? 
S1_2 O6_2 1.448(9) . ? 
S1_2 O5_2 1.466(9) . ? 
S1_2 C5_2 1.772(5) . ? 
O1_2 C1_2 1.249(6) . ? 
O2_2 C1_2 1.258(6) . ? 
O3_2 C8_2 1.250(6) . ? 
O4_2 C8_2 1.242(6) . ? 
O6_2 H6O_2 0.8400 . ? 
O6'_2 H6'_2 0.8400 . ? 
C1_2 C3_2 1.495(8) . ? 
C2_2 C3_2 1.398(8) . ? 
C2_2 C7_2 1.404(8) . ? 
C2_2 H2_2 0.9500 . ? 
C3_2 C4_2 1.386(8) . ? 
C4_2 C5_2 1.393(8) . ? 
C4_2 H4_2 0.9500 . ? 
C5_2 C6_2 1.387(9) . ? 
C6_2 C7_2 1.379(8) . ? 
C6_2 H6_2 0.9500 . ? 
C7_2 C8_2 1.516(8) . ? 
S1_3 O6_3 1.398(10) . ? 
S1_3 O7_3 1.408(10) . ? 
S1_3 O7'_3 1.425(10) . ? 
S1_3 O8'_3 1.472(17) . ? 
S1_3 O5_3 1.472(10) . ? 
S1_3 O6'_3 1.473(10) . ? 
S1_3 C5_3 1.776(6) . ? 
O1_3 C1_3 1.263(7) . ? 
O2_3 C1_3 1.246(7) . ? 
O3_3 C8_3 1.242(7) . ? 
O4_3 C8_3 1.244(7) . ? 
O6_3 H6O_3 0.8400 . ? 
O6'_3 H6'_3 0.8400 . ? 
C1_3 C3_3 1.509(8) . ? 
C2_3 C3_3 1.383(8) . ? 
C2_3 C7_3 1.395(8) . ? 
C2_3 H2_3 0.9500 . ? 
C3_3 C4_3 1.366(9) . ? 
C4_3 C5_3 1.389(10) . ? 
C4_3 H4_3 0.9500 . ? 
C5_3 C6_3 1.386(10) . ? 
C6_3 C7_3 1.387(9) . ? 
C6_3 H6_3 0.9500 . ? 
C7_3 C8_3 1.531(9) . ? 
O1_4 C1_4 1.258(10) . ? 
N1_4 C1_4 1.287(10) . ? 
N1_4 C2_4 1.464(11) . ? 
N1_4 C3_4 1.472(11) . ? 
C1_4 H1_4 0.9500 . ? 
C2_4 H2A_4 0.9800 . ? 
C2_4 H2B_4 0.9800 . ? 
C2_4 H2C_4 0.9800 . ? 
C3_4 H3A_4 0.9800 . ? 
C3_4 H3B_4 0.9800 . ? 
C3_4 H3C_4 0.9800 . ? 
O1_5 C1_5 1.209(9) . ? 
N1_5 C1_5 1.239(9) . ? 
N1_5 C2_5 1.461(11) . ? 
N1_5 C3_5 1.475(11) . ? 
C1_5 H1_5 0.9500 . ? 
C2_5 H2A_5 0.9800 . ? 
C2_5 H2B_5 0.9800 . ? 
C2_5 H2C_5 0.9800 . ? 
C3_5 H3A_5 0.9800 . ? 
C3_5 H3B_5 0.9800 . ? 
C3_5 H3C_5 0.9800 . ? 
O1_6 C1_6 1.231(12) . ? 
N1_6 C1_6 1.281(11) . ? 
N1_6 C2_6 1.421(12) . ? 
N1_6 C3_6 1.472(12) . ? 
C1_6 H1_6 0.9500 . ? 
C2_6 H2A_6 0.9800 . ? 
C2_6 H2B_6 0.9800 . ? 
C2_6 H2C_6 0.9800 . ? 
C3_6 H3A_6 0.9800 . ? 
C3_6 H3B_6 0.9800 . ? 
C3_6 H3C_6 0.9800 . ? 
O1_7 C1_7 1.283(14) . ? 
N1_7 C1_7 1.277(14) . ? 
N1_7 C2_7 1.415(14) . ? 
N1_7 C3_7 1.472(14) . ? 
C1_7 H1_7 0.9500 . ? 
C2_7 H2A_7 0.9800 . ? 
C2_7 H2B_7 0.9800 . ? 
C2_7 H2C_7 0.9800 . ? 
C3_7 H3A_7 0.9800 . ? 
C3_7 H3B_7 0.9800 . ? 
C3_7 H3C_7 0.9800 . ? 
O1_8 C1_8 1.203(13) . ? 
N1_8 C1_8 1.290(14) . ? 
N1_8 C2_8 1.442(15) . ? 
N1_8 C3_8 1.481(14) . ? 
C1_8 H1_8 0.9500 . ? 
C2_8 H2A_8 0.9800 . ? 
C2_8 H2B_8 0.9800 . ? 
C2_8 H2C_8 0.9800 . ? 
C3_8 H3A_8 0.9800 . ? 
C3_8 H3B_8 0.9800 . ? 
C3_8 H3C_8 0.9800 . ? 
O1_9 C1_9 1.234(13) . ? 
N1_9 C1_9 1.229(12) . ? 
N1_9 C3_9 1.454(13) . ? 
N1_9 C2_9 1.476(13) . ? 
C1_9 H1_9 0.9500 . ? 
C2_9 H2A_9 0.9800 . ? 
C2_9 H2B_9 0.9800 . ? 
C2_9 H2C_9 0.9800 . ? 
C3_9 H3A_9 0.9800 . ? 
C3_9 H3B_9 0.9800 . ? 
C3_9 H3C_9 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_3 Cu1 O1_2 169.19(15) . . ? 
O1_3 Cu1 O3_2 88.83(18) . 3_655 ? 
O1_2 Cu1 O3_2 89.77(18) . 3_655 ? 
O1_3 Cu1 O1_1 90.23(18) . . ? 
O1_2 Cu1 O1_1 88.83(18) . . ? 
O3_2 Cu1 O1_1 167.54(15) 3_655 . ? 
O1_3 Cu1 Cu2 85.28(11) . . ? 
O1_2 Cu1 Cu2 83.93(11) . . ? 
O3_2 Cu1 Cu2 85.68(11) 3_655 . ? 
O1_1 Cu1 Cu2 81.86(10) . . ? 
O2_2 Cu2 O2_1 88.70(18) . . ? 
O2_2 Cu2 O4_2 89.45(18) . 3_655 ? 
O2_1 Cu2 O4_2 168.84(15) . 3_655 ? 
O2_2 Cu2 O2_3 166.77(15) . . ? 
O2_1 Cu2 O2_3 89.29(18) . . ? 
O4_2 Cu2 O2_3 90.01(18) 3_655 . ? 
O2_2 Cu2 O1_5 96.5(2) . . ? 
O2_1 Cu2 O1_5 98.6(2) . . ? 
O4_2 Cu2 O1_5 92.6(2) 3_655 . ? 
O2_3 Cu2 O1_5 96.7(2) . . ? 
O2_2 Cu2 Cu1 83.99(11) . . ? 
O2_1 Cu2 Cu1 86.51(11) . . ? 
O4_2 Cu2 Cu1 82.36(11) 3_655 . ? 
O2_3 Cu2 Cu1 82.83(11) . . ? 
O1_5 Cu2 Cu1 174.89(18) . . ? 
O3_3 Cu3 O3_3 89.3(3) 11_566 4_565 ? 
O3_3 Cu3 O3_1 168.39(17) 11_566 . ? 
O3_3 Cu3 O3_1 89.1(2) 4_565 . ? 
O3_3 Cu3 O3_1 89.1(2) 11_566 10_556 ? 
O3_3 Cu3 O3_1 168.39(17) 4_565 10_556 ? 
O3_1 Cu3 O3_1 90.2(3) . 10_556 ? 
O3_3 Cu3 Cu4 84.85(12) 11_566 . ? 
O3_3 Cu3 Cu4 84.85(12) 4_565 . ? 
O3_1 Cu3 Cu4 83.55(11) . . ? 
O3_1 Cu3 Cu4 83.55(11) 10_556 . ? 
O4_1 Cu4 O4_1 90.1(3) 10_556 . ? 
O4_1 Cu4 O4_3 89.29(19) 10_556 11_566 ? 
O4_1 Cu4 O4_3 168.05(17) . 11_566 ? 
O4_1 Cu4 O4_3 168.05(17) 10_556 4_565 ? 
O4_1 Cu4 O4_3 89.29(19) . 4_565 ? 
O4_3 Cu4 O4_3 88.9(3) 11_566 4_565 ? 
O4_1 Cu4 O1_4 98.95(18) 10_556 . ? 
O4_1 Cu4 O1_4 98.95(18) . . ? 
O4_3 Cu4 O1_4 92.93(18) 11_566 . ? 
O4_3 Cu4 O1_4 92.93(18) 4_565 . ? 
O4_1 Cu4 Cu3 84.37(12) 10_556 . ? 
O4_1 Cu4 Cu3 84.37(12) . . ? 
O4_3 Cu4 Cu3 83.70(12) 11_566 . ? 
O4_3 Cu4 Cu3 83.70(12) 4_565 . ? 
O1_4 Cu4 Cu3 175.3(2) . . ? 
O7_1 S1_1 O6_1 116.4(5) . . ? 
O7'_1 S1_1 O6'_1 116.2(10) . . ? 
O7'_1 S1_1 O5'_1 114.9(10) . . ? 
O6'_1 S1_1 O5'_1 109.8(10) . . ? 
O7_1 S1_1 O5_1 112.7(6) . . ? 
O6_1 S1_1 O5_1 108.7(6) . . ? 
O7'_1 S1_1 C5_1 108.4(7) . . ? 
O7_1 S1_1 C5_1 108.4(4) . . ? 
O6_1 S1_1 C5_1 103.9(4) . . ? 
O6'_1 S1_1 C5_1 103.3(7) . . ? 
O5'_1 S1_1 C5_1 102.5(7) . . ? 
O5_1 S1_1 C5_1 105.7(4) . . ? 
C1_1 O1_1 Cu1 124.4(3) . . ? 
C1_1 O2_1 Cu2 119.4(4) . . ? 
C8_1 O3_1 Cu3 122.4(4) . . ? 
C8_1 O4_1 Cu4 121.3(4) . . ? 
S1_1 O6_1 H6O_1 109.5 . . ? 
S1_1 O5'_1 H5'_1 109.5 . . ? 
O1_1 C1_1 O2_1 127.6(5) . . ? 
O1_1 C1_1 C3_1 116.7(4) . . ? 
O2_1 C1_1 C3_1 115.7(5) . . ? 
C3_1 C2_1 C7_1 120.0(5) . . ? 
C3_1 C2_1 H2_1 120.0 . . ? 
C7_1 C2_1 H2_1 120.0 . . ? 
C2_1 C3_1 C4_1 119.8(5) . . ? 
C2_1 C3_1 C1_1 119.1(5) . . ? 
C4_1 C3_1 C1_1 121.1(5) . . ? 
C5_1 C4_1 C3_1 120.1(6) . . ? 
C5_1 C4_1 H4_1 119.9 . . ? 
C3_1 C4_1 H4_1 119.9 . . ? 
C4_1 C5_1 C6_1 121.6(5) . . ? 
C4_1 C5_1 S1_1 119.0(5) . . ? 
C6_1 C5_1 S1_1 119.2(5) . . ? 
C5_1 C6_1 C7_1 118.9(5) . . ? 
C5_1 C6_1 H6_1 120.5 . . ? 
C7_1 C6_1 H6_1 120.5 . . ? 
C2_1 C7_1 C6_1 119.5(5) . . ? 
C2_1 C7_1 C8_1 119.6(5) . . ? 
C6_1 C7_1 C8_1 120.8(5) . . ? 
O4_1 C8_1 O3_1 128.1(6) . . ? 
O4_1 C8_1 C7_1 116.4(5) . . ? 
O3_1 C8_1 C7_1 115.5(5) . . ? 
O5'_2 S1_2 O6'_2 114.8(9) . . ? 
O5'_2 S1_2 O7'_2 114.7(8) . . ? 
O6'_2 S1_2 O7'_2 109.1(7) . . ? 
O7_2 S1_2 O6_2 115.8(7) . . ? 
O7_2 S1_2 O5_2 114.6(7) . . ? 
O6_2 S1_2 O5_2 108.4(7) . . ? 
O7_2 S1_2 C5_2 109.0(5) . . ? 
O5'_2 S1_2 C5_2 108.7(6) . . ? 
O6'_2 S1_2 C5_2 104.1(5) . . ? 
O7'_2 S1_2 C5_2 104.5(5) . . ? 
O6_2 S1_2 C5_2 102.6(5) . . ? 
O5_2 S1_2 C5_2 105.2(5) . . ? 
C1_2 O1_2 Cu1 122.9(3) . . ? 
C1_2 O2_2 Cu2 122.4(3) . . ? 
C8_2 O3_2 Cu1 119.7(3) . 4_565 ? 
C8_2 O4_2 Cu2 123.9(4) . 4_565 ? 
S1_2 O6_2 H6O_2 109.5 . . ? 
S1_2 O6'_2 H6'_2 109.5 . . ? 
O1_2 C1_2 O2_2 126.7(5) . . ? 
O1_2 C1_2 C3_2 116.1(5) . . ? 
O2_2 C1_2 C3_2 117.2(4) . . ? 
C3_2 C2_2 C7_2 119.8(5) . . ? 
C3_2 C2_2 H2_2 120.1 . . ? 
C7_2 C2_2 H2_2 120.1 . . ? 
C4_2 C3_2 C2_2 120.1(5) . . ? 
C4_2 C3_2 C1_2 120.2(5) . . ? 
C2_2 C3_2 C1_2 119.5(4) . . ? 
C3_2 C4_2 C5_2 119.3(5) . . ? 
C3_2 C4_2 H4_2 120.4 . . ? 
C5_2 C4_2 H4_2 120.4 . . ? 
C6_2 C5_2 C4_2 121.2(5) . . ? 
C6_2 C5_2 S1_2 119.9(4) . . ? 
C4_2 C5_2 S1_2 118.8(4) . . ? 
C7_2 C6_2 C5_2 119.6(5) . . ? 
C7_2 C6_2 H6_2 120.2 . . ? 
C5_2 C6_2 H6_2 120.2 . . ? 
C6_2 C7_2 C2_2 120.1(5) . . ? 
C6_2 C7_2 C8_2 120.1(5) . . ? 
C2_2 C7_2 C8_2 119.7(4) . . ? 
O4_2 C8_2 O3_2 128.3(5) . . ? 
O4_2 C8_2 C7_2 115.5(5) . . ? 
O3_2 C8_2 C7_2 116.3(5) . . ? 
O6_3 S1_3 O7_3 115.9(9) . . ? 
O7'_3 S1_3 O8'_3 127.9(12) . . ? 
O6_3 S1_3 O5_3 110.0(8) . . ? 
O7_3 S1_3 O5_3 112.4(9) . . ? 
O7'_3 S1_3 O6'_3 108.1(8) . . ? 
O8'_3 S1_3 O6'_3 99.4(10) . . ? 
O6_3 S1_3 C5_3 107.6(6) . . ? 
O7_3 S1_3 C5_3 106.6(8) . . ? 
O7'_3 S1_3 C5_3 105.9(7) . . ? 
O8'_3 S1_3 C5_3 110.7(7) . . ? 
O5_3 S1_3 C5_3 103.4(5) . . ? 
O6'_3 S1_3 C5_3 101.6(6) . . ? 
C1_3 O1_3 Cu1 121.7(3) . . ? 
C1_3 O2_3 Cu2 122.6(4) . . ? 
C8_3 O3_3 Cu3 120.8(4) . 3_655 ? 
C8_3 O4_3 Cu4 121.1(4) . 3_655 ? 
S1_3 O6_3 H6O_3 109.5 . . ? 
S1_3 O6'_3 H6'_3 109.5 . . ? 
O2_3 C1_3 O1_3 127.4(5) . . ? 
O2_3 C1_3 C3_3 116.0(5) . . ? 
O1_3 C1_3 C3_3 116.5(5) . . ? 
C3_3 C2_3 C7_3 120.9(5) . . ? 
C3_3 C2_3 H2_3 119.5 . . ? 
C7_3 C2_3 H2_3 119.5 . . ? 
C4_3 C3_3 C2_3 119.8(6) . . ? 
C4_3 C3_3 C1_3 121.2(6) . . ? 
C2_3 C3_3 C1_3 119.0(5) . . ? 
C3_3 C4_3 C5_3 119.8(7) . . ? 
C3_3 C4_3 H4_3 120.1 . . ? 
C5_3 C4_3 H4_3 120.1 . . ? 
C6_3 C5_3 C4_3 121.0(6) . . ? 
C6_3 C5_3 S1_3 119.1(5) . . ? 
C4_3 C5_3 S1_3 119.9(6) . . ? 
C5_3 C6_3 C7_3 119.2(6) . . ? 
C5_3 C6_3 H6_3 120.4 . . ? 
C7_3 C6_3 H6_3 120.4 . . ? 
C6_3 C7_3 C2_3 119.1(6) . . ? 
C6_3 C7_3 C8_3 120.6(5) . . ? 
C2_3 C7_3 C8_3 120.2(5) . . ? 
O3_3 C8_3 O4_3 129.6(6) . . ? 
O3_3 C8_3 C7_3 115.2(5) . . ? 
O4_3 C8_3 C7_3 115.1(5) . . ? 
C1_4 O1_4 Cu4 114.5(6) . . ? 
C1_4 N1_4 C2_4 118.2(9) . . ? 
C1_4 N1_4 C3_4 124.3(9) . . ? 
C2_4 N1_4 C3_4 117.5(8) . . ? 
O1_4 C1_4 N1_4 125.4(10) . . ? 
O1_4 C1_4 H1_4 117.3 . . ? 
N1_4 C1_4 H1_4 117.3 . . ? 
N1_4 C2_4 H2A_4 109.5 . . ? 
N1_4 C2_4 H2B_4 109.5 . . ? 
H2A_4 C2_4 H2B_4 109.5 . . ? 
N1_4 C2_4 H2C_4 109.5 . . ? 
H2A_4 C2_4 H2C_4 109.5 . . ? 
H2B_4 C2_4 H2C_4 109.5 . . ? 
N1_4 C3_4 H3A_4 109.5 . . ? 
N1_4 C3_4 H3B_4 109.5 . . ? 
H3A_4 C3_4 H3B_4 109.5 . . ? 
N1_4 C3_4 H3C_4 109.5 . . ? 
H3A_4 C3_4 H3C_4 109.5 . . ? 
H3B_4 C3_4 H3C_4 109.5 . . ? 
C1_5 O1_5 Cu2 125.2(6) . . ? 
C1_5 N1_5 C2_5 113.9(9) . . ? 
C1_5 N1_5 C3_5 125.5(9) . . ? 
C2_5 N1_5 C3_5 120.5(8) . . ? 
O1_5 C1_5 N1_5 139.6(11) . . ? 
O1_5 C1_5 H1_5 110.2 . . ? 
N1_5 C1_5 H1_5 110.2 . . ? 
N1_5 C2_5 H2A_5 109.5 . . ? 
N1_5 C2_5 H2B_5 109.5 . . ? 
H2A_5 C2_5 H2B_5 109.5 . . ? 
N1_5 C2_5 H2C_5 109.5 . . ? 
H2A_5 C2_5 H2C_5 109.5 . . ? 
H2B_5 C2_5 H2C_5 109.5 . . ? 
N1_5 C3_5 H3A_5 109.5 . . ? 
N1_5 C3_5 H3B_5 109.5 . . ? 
H3A_5 C3_5 H3B_5 109.5 . . ? 
N1_5 C3_5 H3C_5 109.5 . . ? 
H3A_5 C3_5 H3C_5 109.5 . . ? 
H3B_5 C3_5 H3C_5 109.5 . . ? 
C1_6 N1_6 C2_6 127.1(12) . . ? 
C1_6 N1_6 C3_6 120.5(12) . . ? 
C2_6 N1_6 C3_6 112.3(10) . . ? 
O1_6 C1_6 N1_6 125.0(14) . . ? 
O1_6 C1_6 H1_6 117.5 . . ? 
N1_6 C1_6 H1_6 117.5 . . ? 
N1_6 C2_6 H2A_6 109.5 . . ? 
N1_6 C2_6 H2B_6 109.5 . . ? 
H2A_6 C2_6 H2B_6 109.5 . . ? 
N1_6 C2_6 H2C_6 109.5 . . ? 
H2A_6 C2_6 H2C_6 109.5 . . ? 
H2B_6 C2_6 H2C_6 109.5 . . ? 
N1_6 C3_6 H3A_6 109.5 . . ? 
N1_6 C3_6 H3B_6 109.5 . . ? 
H3A_6 C3_6 H3B_6 109.5 . . ? 
N1_6 C3_6 H3C_6 109.5 . . ? 
H3A_6 C3_6 H3C_6 109.5 . . ? 
H3B_6 C3_6 H3C_6 109.5 . . ? 
C1_7 N1_7 C2_7 116.5(15) . . ? 
C1_7 N1_7 C3_7 125.1(14) . . ? 
C2_7 N1_7 C3_7 118.3(15) . . ? 
N1_7 C1_7 O1_7 120.3(17) . . ? 
N1_7 C1_7 H1_7 119.8 . . ? 
O1_7 C1_7 H1_7 119.8 . . ? 
N1_7 C2_7 H2A_7 109.5 . . ? 
N1_7 C2_7 H2B_7 109.5 . . ? 
H2A_7 C2_7 H2B_7 109.5 . . ? 
N1_7 C2_7 H2C_7 109.5 . . ? 
H2A_7 C2_7 H2C_7 109.5 . . ? 
H2B_7 C2_7 H2C_7 109.5 . . ? 
N1_7 C3_7 H3A_7 109.5 . . ? 
N1_7 C3_7 H3B_7 109.5 . . ? 
H3A_7 C3_7 H3B_7 109.5 . . ? 
N1_7 C3_7 H3C_7 109.5 . . ? 
H3A_7 C3_7 H3C_7 109.5 . . ? 
H3B_7 C3_7 H3C_7 109.5 . . ? 
C1_8 N1_8 C2_8 122.3(15) . . ? 
C1_8 N1_8 C3_8 119.0(15) . . ? 
C2_8 N1_8 C3_8 114.7(14) . . ? 
O1_8 C1_8 N1_8 123.2(18) . . ? 
O1_8 C1_8 H1_8 118.4 . . ? 
N1_8 C1_8 H1_8 118.4 . . ? 
N1_8 C2_8 H2A_8 109.5 . . ? 
N1_8 C2_8 H2B_8 109.5 . . ? 
H2A_8 C2_8 H2B_8 109.5 . . ? 
N1_8 C2_8 H2C_8 109.5 . . ? 
H2A_8 C2_8 H2C_8 109.5 . . ? 
H2B_8 C2_8 H2C_8 109.5 . . ? 
N1_8 C3_8 H3A_8 109.5 . . ? 
N1_8 C3_8 H3B_8 109.5 . . ? 
H3A_8 C3_8 H3B_8 109.5 . . ? 
N1_8 C3_8 H3C_8 109.5 . . ? 
H3A_8 C3_8 H3C_8 109.5 . . ? 
H3B_8 C3_8 H3C_8 109.5 . . ? 
C1_9 N1_9 C3_9 128.0(15) . . ? 
C1_9 N1_9 C2_9 115.7(14) . . ? 
C3_9 N1_9 C2_9 114.1(12) . . ? 
N1_9 C1_9 O1_9 130.8(17) . . ? 
N1_9 C1_9 H1_9 114.6 . . ? 
O1_9 C1_9 H1_9 114.6 . . ? 
N1_9 C2_9 H2A_9 109.5 . . ? 
N1_9 C2_9 H2B_9 109.5 . . ? 
H2A_9 C2_9 H2B_9 109.5 . . ? 
N1_9 C2_9 H2C_9 109.5 . . ? 
H2A_9 C2_9 H2C_9 109.5 . . ? 
H2B_9 C2_9 H2C_9 109.5 . . ? 
N1_9 C3_9 H3A_9 109.5 . . ? 
N1_9 C3_9 H3B_9 109.5 . . ? 
H3A_9 C3_9 H3B_9 109.5 . . ? 
N1_9 C3_9 H3C_9 109.5 . . ? 
H3A_9 C3_9 H3C_9 109.5 . . ? 
H3B_9 C3_9 H3C_9 109.5 . . ? 
  
_refine_diff_density_max    1.125 
_refine_diff_density_min   -1.033 
_refine_diff_density_rms    0.095 
  
  
  
  
# END ===

 
data_eric214_sq 

# start Validation Reply Form
_vrf_PLAT097_eric214_sq
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       4.08 eA-3  
RESPONSE: Remaining peaks in the difference map are associated 
with severely disordered triflate anion residues 9 and 10. Attempts
to model these peaks as a second position of these anions were
unsuccessful yet we prefer to display these anions for
clear electroneutrality instead
of treating them as diffused contributions using Squeeze.
;
_vrf_PLAT234_eric214_sq
;
PROBLEM: Large Hirshfeld Difference F1_9     --C1_9     .       0.30 Ang.  
RESPONSE: This is one of the severely disordered triflate anions.
;
_vrf_PLAT260_eric214_sq
;
PROBLEM: Large Average Ueq of Residue Including     S1_10      0.338 Check 
RESPONSE: This is the other severely disordered anion.
;
_vrf_PLAT342_eric214_sq
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02189 Ang.  
RESPONSE: Disorder in the ligand together with the low resolution data
results in imprecise bond distances.
;
_vrf_PLAT420_eric214_sq
;
PROBLEM: D-H Without Acceptor       O4       --H4O      .     Please Check 
RESPONSE: The acceptor of these H-bond donors are disordered 
solvent molecules which were treated as diffused contributions 
using Squeeze.
;
# end Validation Reply Form
  
_audit_creation_method            'SHELXL-2018/3' 
_shelx_SHELXL_version_number      '2018/3' 
_chemical_name_systematic         ? 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          
 'C120 H120 O40 Zr12, 4(C F3 O3 S)'
_chemical_formula_sum 
 'C124 H120 F12 O52 S4 Zr12' 
_chemical_formula_weight          3893.07 
  
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0181   0.0091 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0492   0.0322 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'S'  'S'   0.3331   0.5567 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Zr'  'Zr'  -0.1862   2.2449 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'F'  'F'   0.0727   0.0534 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
  
_space_group_crystal_system       monoclinic 
_space_group_IT_number            14 
_space_group_name_H-M_alt         'P 21/c' 
_space_group_name_Hall            '-P 2ybc' 
  
_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+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x, -y-1/2, z-1/2' 
  
_cell_length_a                    35.291(3) 
_cell_length_b                    17.2056(14) 
_cell_length_c                    35.416(2) 
_cell_angle_alpha                 90 
_cell_angle_beta                  117.236(4) 
_cell_angle_gamma                 90 
_cell_volume                      19120(3) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     200(2) 
_cell_measurement_reflns_used     9831 
_cell_measurement_theta_min       3.51 
_cell_measurement_theta_max       65.02 
  
_exptl_crystal_description        needle 
_exptl_crystal_colour             colourless 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ? 
_exptl_crystal_density_diffrn     1.352 
_exptl_crystal_F_000              7728 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max           0.246 
_exptl_crystal_size_mid           0.141 
_exptl_crystal_size_min           0.109 
_exptl_absorpt_coefficient_mu     6.203 
_shelx_estimated_absorpt_T_min    0.311 
_shelx_estimated_absorpt_T_max    0.551 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.4932   
_exptl_absorpt_correction_T_max   0.7526 
_exptl_absorpt_process_details 
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
; 
_exptl_absorpt_special_details    ? 
_diffrn_ambient_temperature       200(2) 
_diffrn_radiation_wavelength      1.54178 
_diffrn_radiation_type            CuK\a 
_diffrn_source                    ? 
_diffrn_measurement_device_type   'Bruker AXS APEX diffractometer' 
_diffrn_measurement_method        'φ and ω scans' 
_diffrn_detector_area_resol_mean  8.33 
_diffrn_reflns_number             126970 
_diffrn_reflns_av_unetI/netI      0.0536 
_diffrn_reflns_av_R_equivalents   0.0620 
_diffrn_reflns_limit_h_min        -41 
_diffrn_reflns_limit_h_max        36 
_diffrn_reflns_limit_k_min        -18 
_diffrn_reflns_limit_k_max        19 
_diffrn_reflns_limit_l_min        -40 
_diffrn_reflns_limit_l_max        41 
_diffrn_reflns_theta_min          1.408 
_diffrn_reflns_theta_max          65.126 
_diffrn_reflns_theta_full         65.126 
_diffrn_measured_fraction_theta_max   0.970 
_diffrn_measured_fraction_theta_full  0.970 
_diffrn_reflns_Laue_measured_fraction_max    0.970 
_diffrn_reflns_Laue_measured_fraction_full   0.970 
_diffrn_reflns_point_group_measured_fraction_max   0.970 
_diffrn_reflns_point_group_measured_fraction_full  0.970 
_reflns_number_total              31648 
_reflns_number_gt                 24957 
_reflns_threshold_expression      'I > 2σ(I)' 
_reflns_Friedel_coverage          0.000 
_reflns_Friedel_fraction_max      . 
_reflns_Friedel_fraction_full     . 
  
_reflns_special_details 
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
; 
  
_computing_data_collection        'Bruker APEX2' 
_computing_cell_refinement        'Bruker SAINT' 
_computing_data_reduction         'Bruker SAINT' 
_computing_structure_solution     'SHELXS-97 (Sheldrick 2008)' 
_computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' 
_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)+(0.0727P)²+430.2282P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      iterative 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        . 
_refine_ls_number_reflns          31648 
_refine_ls_number_parameters      1767 
_refine_ls_number_restraints      4744 
_refine_ls_R_factor_all           0.1079 
_refine_ls_R_factor_gt            0.0898 
_refine_ls_wR_factor_ref          0.2295 
_refine_ls_wR_factor_gt           0.2168 
_refine_ls_goodness_of_fit_ref    0.977 
_refine_ls_restrained_S_all       0.928 
_refine_ls_shift/su_max           0.001 
_refine_ls_shift/su_mean          0.000 
  
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 
Zr1 Zr 0.80063(3) 0.47055(5) 0.49012(3) 0.0385(2) Uani 1 1 d . . . . . 
Zr2 Zr 0.74342(3) 0.61589(5) 0.42639(3) 0.0348(2) Uani 1 1 d . . . . . 
Zr3 Zr 0.84860(3) 0.60342(6) 0.45793(3) 0.0370(2) Uani 1 1 d . . . . . 
Zr4 Zr 0.91548(3) 0.02606(6) 0.25346(3) 0.0416(2) Uani 1 1 d . . . . . 
Zr5 Zr 0.93313(3) 0.01235(6) 0.35429(3) 0.0417(2) Uani 1 1 d . . . . . 
Zr6 Zr 0.97742(3) 0.15708(6) 0.32496(3) 0.0387(2) Uani 1 1 d . . . . . 
Zr7 Zr 0.56685(3) 0.01372(5) 0.17130(3) 0.0320(2) Uani 1 1 d . . . . . 
Zr8 Zr 0.52885(3) 0.14853(5) 0.21332(3) 0.0324(2) Uani 1 1 d . . . . . 
Zr9 Zr 0.59538(3) 0.01105(5) 0.27587(3) 0.0329(2) Uani 1 1 d . . . . . 
Zr10 Zr 0.70053(3) 0.48131(5) 0.04528(3) 0.0315(2) Uani 1 1 d . . . . . 
Zr11 Zr 0.76114(3) 0.62178(6) 0.11036(3) 0.0379(2) Uani 1 1 d . . . . . 
Zr12 Zr 0.65732(3) 0.60969(5) 0.08505(3) 0.0329(2) Uani 1 1 d . . . . . 
O1 O 0.7933(2) 0.5391(4) 0.4394(2) 0.0314(14) Uani 1 1 d . . . . . 
O2 O 0.7564(2) 0.5601(4) 0.4846(2) 0.0411(16) Uani 1 1 d . . . . . 
H2O H 0.745144 0.572083 0.503687 0.049 Uiso 1 1 calc R U . . . 
O3 O 0.8000(2) 0.6808(4) 0.4543(2) 0.0391(16) Uani 1 1 d . . . . . 
H3O H 0.803263 0.733434 0.463402 0.047 Uiso 1 1 calc R U . . . 
O4 O 0.8527(2) 0.5488(5) 0.5130(2) 0.0443(17) Uani 1 1 d . . . . . 
H4O H 0.873292 0.557395 0.541628 0.053 Uiso 1 1 calc R U . . . 
O5 O 0.92381(18) 0.0893(4) 0.3058(2) 0.0294(14) Uani 1 1 d . . . . . 
O6 O 0.9350(3) -0.0529(5) 0.3047(3) 0.0528(19) Uani 1 1 d . . . . . 
H6O H 0.942912 -0.105835 0.305306 0.063 Uiso 1 1 calc R U . . . 
O7 O 0.9924(2) 0.0675(5) 0.3708(2) 0.0491(18) Uani 1 1 d . . . . . 
H7O H 1.019492 0.055033 0.393534 0.059 Uiso 1 1 calc R U . . . 
O8 O 0.9766(2) 0.0788(5) 0.2782(2) 0.0470(18) Uani 1 1 d . . . . . 
H8O H 0.998496 0.069589 0.270224 0.056 Uiso 1 1 calc R U . . . 
O9 O 0.5813(2) 0.0815(4) 0.2241(2) 0.0291(13) Uani 1 1 d . . . . . 
O10 O 0.5092(2) 0.0656(4) 0.1630(2) 0.0354(15) Uani 1 1 d . . . . . 
H10O H 0.481026 0.054609 0.141869 0.042 Uiso 1 1 calc R U . . . 
O11 O 0.5354(2) 0.0630(4) 0.2593(2) 0.0395(16) Uani 1 1 d . . . . . 
H11O H 0.515832 0.050913 0.270043 0.047 Uiso 1 1 calc R U . . . 
O12 O 0.5711(2) -0.0612(4) 0.2211(2) 0.0421(17) Uani 1 1 d . . . . . 
H12O H 0.563822 -0.114684 0.219224 0.051 Uiso 1 1 calc R U . . . 
O13 O 0.7117(2) 0.5458(4) 0.09914(19) 0.0282(13) Uani 1 1 d . . . . . 
O14 O 0.7445(3) 0.5702(4) 0.0503(2) 0.0449(18) Uani 1 1 d . . . . . 
H14O H 0.754364 0.583753 0.030269 0.054 Uiso 1 1 calc R U . . . 
O15 O 0.7046(2) 0.6890(4) 0.0863(2) 0.0434(17) Uani 1 1 d . . . . . 
H15O H 0.701112 0.742099 0.077999 0.052 Uiso 1 1 calc R U . . . 
O16 O 0.6495(2) 0.5608(4) 0.0271(2) 0.0376(15) Uani 1 1 d . . . . . 
H16O H 0.627931 0.571956 -0.000784 0.045 Uiso 1 1 calc R U . . . 
C1 C 0.8402(6) 0.4321(9) 0.5680(4) 0.073(3) Uani 1 1 d . U . . . 
H1 H 0.866460 0.456817 0.585782 0.087 Uiso 1 1 calc R U . . . 
C2 C 0.8348(6) 0.3659(9) 0.5443(4) 0.070(3) Uani 1 1 d . U . . . 
H2 H 0.856969 0.337511 0.542460 0.085 Uiso 1 1 calc R U . . . 
C3 C 0.7921(6) 0.3475(9) 0.5238(4) 0.070(3) Uani 1 1 d . U . . . 
H3 H 0.780366 0.303545 0.505942 0.083 Uiso 1 1 calc R U . . . 
C4 C 0.7692(6) 0.4017(9) 0.5327(5) 0.073(3) Uani 1 1 d . U . . . 
H4 H 0.739179 0.403875 0.522600 0.088 Uiso 1 1 calc R U . . . 
C5 C 0.8013(6) 0.4553(10) 0.5613(4) 0.075(3) Uani 1 1 d . U . . . 
H5 H 0.795601 0.500215 0.573542 0.090 Uiso 1 1 calc R U . . . 
C6 C 0.6964(5) 0.6944(9) 0.4493(5) 0.071(3) Uani 1 1 d . U . . . 
H6 H 0.700963 0.690377 0.477879 0.085 Uiso 1 1 calc R U . . . 
C7 C 0.6694(5) 0.6489(9) 0.4153(6) 0.073(3) Uani 1 1 d . U . . . 
H7 H 0.652387 0.606690 0.416032 0.087 Uiso 1 1 calc R U . . . 
C8 C 0.6723(5) 0.6770(10) 0.3803(5) 0.079(3) Uani 1 1 d . U . . . 
H8 H 0.656481 0.658236 0.352123 0.095 Uiso 1 1 calc R U . . . 
C9 C 0.7024(5) 0.7382(9) 0.3928(6) 0.078(3) Uani 1 1 d . U . . . 
H9 H 0.711238 0.766554 0.375152 0.094 Uiso 1 1 calc R U . . . 
C10 C 0.7155(5) 0.7477(8) 0.4333(6) 0.072(3) Uani 1 1 d . U . . . 
H10 H 0.735622 0.785991 0.449953 0.086 Uiso 1 1 calc R U . . . 
C11 C 0.9202(4) 0.6515(10) 0.5151(5) 0.067(3) Uani 1 1 d . U . . . 
H11 H 0.930328 0.629883 0.542691 0.081 Uiso 1 1 calc R U . . . 
C12 C 0.8950(4) 0.7143(9) 0.4998(5) 0.063(3) Uani 1 1 d . U . . . 
H12 H 0.884576 0.745241 0.515329 0.075 Uiso 1 1 calc R U . . . 
C13 C 0.8864(4) 0.7270(10) 0.4578(5) 0.071(3) Uani 1 1 d . U . . . 
H13 H 0.869846 0.768113 0.439990 0.085 Uiso 1 1 calc R U . . . 
C14 C 0.9066(4) 0.6688(10) 0.4467(5) 0.071(3) Uani 1 1 d . U . . . 
H14 H 0.905741 0.660641 0.419753 0.085 Uiso 1 1 calc R U . . . 
C15 C 0.9283(4) 0.6248(10) 0.4832(5) 0.074(3) Uani 1 1 d . U . . . 
H15 H 0.946284 0.582024 0.485705 0.088 Uiso 1 1 calc R U . . . 
C16 C 0.9457(6) -0.0397(10) 0.2090(5) 0.078(3) Uani 1 1 d . U . . . 
H16 H 0.975563 -0.036569 0.218807 0.094 Uiso 1 1 calc R U . . . 
C17 C 0.9157(5) 0.0125(9) 0.1823(5) 0.071(3) Uani 1 1 d . U . . . 
H17 H 0.921474 0.057507 0.170267 0.085 Uiso 1 1 calc R U . . . 
C18 C 0.8756(5) -0.0121(9) 0.1761(4) 0.070(3) Uani 1 1 d . U . . . 
H18 H 0.849268 0.013265 0.159117 0.085 Uiso 1 1 calc R U . . . 
C19 C 0.8810(5) -0.0831(9) 0.2002(5) 0.075(3) Uani 1 1 d . U . . . 
H19 H 0.859588 -0.113071 0.202587 0.090 Uiso 1 1 calc R U . . . 
C20 C 0.9246(6) -0.0973(9) 0.2190(5) 0.083(4) Uani 1 1 d . U . . . 
H20 H 0.938132 -0.141008 0.236380 0.100 Uiso 1 1 calc R U . . . 
C21 C 0.9192(6) -0.1164(10) 0.3816(6) 0.091(4) Uani 1 1 d . U . . . 
H21 H 0.898648 -0.151257 0.362086 0.109 Uiso 1 1 calc R U . . . 
C22 C 0.9117(6) -0.0606(10) 0.4040(6) 0.086(4) Uani 1 1 d . U . . . 
H22 H 0.884811 -0.048687 0.402667 0.103 Uiso 1 1 calc R U . . . 
C23 C 0.9510(6) -0.0222(10) 0.4299(6) 0.088(4) Uani 1 1 d . U . . . 
H23 H 0.955420 0.020074 0.448748 0.106 Uiso 1 1 calc R U . . . 
C24 C 0.9823(6) -0.0611(10) 0.4215(6) 0.089(4) Uani 1 1 d . U . . . 
H24 H 1.012003 -0.050599 0.434677 0.107 Uiso 1 1 calc R U . . . 
C25 C 0.9621(6) -0.1141(10) 0.3921(6) 0.085(4) Uani 1 1 d . U . . . 
H25 H 0.975271 -0.146479 0.379807 0.102 Uiso 1 1 calc R U . . . 
C26 C 1.0175(5) 0.2831(10) 0.3423(6) 0.082(4) Uani 1 1 d . U . . . 
H26 H 1.001400 0.329123 0.339070 0.098 Uiso 1 1 calc R U . . . 
C27 C 1.0368(5) 0.2405(11) 0.3785(6) 0.081(4) Uani 1 1 d . U . . . 
H27 H 1.036596 0.251368 0.404709 0.098 Uiso 1 1 calc R U . . . 
C28 C 1.0568(4) 0.1787(11) 0.3705(5) 0.079(3) Uani 1 1 d . U . . . 
H28 H 1.072937 0.139736 0.390333 0.094 Uiso 1 1 calc R U . . . 
C29 C 1.0495(4) 0.1826(11) 0.3286(5) 0.079(3) Uani 1 1 d . U . . . 
H29 H 1.059227 0.147124 0.314357 0.095 Uiso 1 1 calc R U . . . 
C30 C 1.0247(5) 0.2498(11) 0.3113(6) 0.079(3) Uani 1 1 d . U . . . 
H30 H 1.014866 0.268559 0.283136 0.095 Uiso 1 1 calc R U . . . 
C31 C 0.5765(6) -0.1062(10) 0.1350(5) 0.085(4) Uani 1 1 d . U . . . 
H31 H 0.599284 -0.140581 0.151255 0.102 Uiso 1 1 calc R U . . . 
C32 C 0.5775(6) -0.0429(11) 0.1117(5) 0.082(4) Uani 1 1 d . U . . . 
H32 H 0.601558 -0.025582 0.108795 0.099 Uiso 1 1 calc R U . . . 
C33 C 0.5380(6) -0.0091(11) 0.0934(5) 0.084(4) Uani 1 1 d . U . . . 
H33 H 0.530466 0.036233 0.076134 0.101 Uiso 1 1 calc R U . . . 
C34 C 0.5120(5) -0.0495(10) 0.1035(5) 0.079(4) Uani 1 1 d . U . . . 
H34 H 0.482629 -0.039070 0.094175 0.095 Uiso 1 1 calc R U . . . 
C35 C 0.5347(6) -0.1087(10) 0.1294(5) 0.079(3) Uani 1 1 d . U . . . 
H35 H 0.523885 -0.145886 0.141853 0.094 Uiso 1 1 calc R U . . . 
C36 C 0.4710(4) 0.2446(8) 0.1712(4) 0.056(3) Uani 1 1 d . U . . . 
H36 H 0.471355 0.265997 0.146619 0.067 Uiso 1 1 calc R U . . . 
C37 C 0.4492(4) 0.1774(9) 0.1729(5) 0.064(3) Uani 1 1 d . U . . . 
H37 H 0.431261 0.146149 0.149364 0.076 Uiso 1 1 calc R U . . . 
C38 C 0.4580(4) 0.1645(9) 0.2144(5) 0.063(3) Uani 1 1 d . U . . . 
H38 H 0.447905 0.122371 0.224669 0.076 Uiso 1 1 calc R U . . . 
C39 C 0.4846(4) 0.2251(9) 0.2390(4) 0.059(3) Uani 1 1 d . U . . . 
H39 H 0.495448 0.231155 0.268833 0.071 Uiso 1 1 calc R U . . . 
C40 C 0.4923(4) 0.2738(8) 0.2127(4) 0.057(3) Uani 1 1 d . U . . . 
H40 H 0.509155 0.319595 0.221080 0.068 Uiso 1 1 calc R U . . . 
C41 C 0.5929(4) -0.1199(7) 0.3080(4) 0.051(2) Uani 1 1 d . U . . . 
H41 H 0.580298 -0.162001 0.288959 0.061 Uiso 1 1 calc R U . . . 
C42 C 0.5717(4) -0.0666(7) 0.3223(4) 0.051(2) Uani 1 1 d . U . . . 
H42 H 0.542223 -0.067223 0.315181 0.061 Uiso 1 1 calc R U . . . 
C43 C 0.6019(4) -0.0125(7) 0.3491(4) 0.055(3) Uani 1 1 d . U . . . 
H43 H 0.596731 0.030413 0.362972 0.066 Uiso 1 1 calc R U . . . 
C44 C 0.6406(4) -0.0337(7) 0.3513(4) 0.056(3) Uani 1 1 d . U . . . 
H44 H 0.666778 -0.007205 0.367325 0.067 Uiso 1 1 calc R U . . . 
C45 C 0.6357(4) -0.0984(7) 0.3271(4) 0.054(3) Uani 1 1 d . U . . . 
H45 H 0.657808 -0.124442 0.323936 0.064 Uiso 1 1 calc R U . . . 
C46 C 0.6583(4) 0.4532(8) -0.0345(4) 0.055(3) Uani 1 1 d . U . . . 
H46 H 0.633319 0.482399 -0.051104 0.066 Uiso 1 1 calc R U . . . 
C47 C 0.6593(4) 0.3839(8) -0.0150(4) 0.055(3) Uani 1 1 d . U . . . 
H47 H 0.635433 0.357614 -0.015492 0.066 Uiso 1 1 calc R U . . . 
C48 C 0.7013(5) 0.3587(8) 0.0056(4) 0.059(3) Uani 1 1 d . U . . . 
H48 H 0.711608 0.312622 0.021952 0.071 Uiso 1 1 calc R U . . . 
C49 C 0.7257(5) 0.4151(8) -0.0026(4) 0.060(3) Uani 1 1 d . U . . . 
H49 H 0.755611 0.412291 0.006981 0.071 Uiso 1 1 calc R U . . . 
C50 C 0.6999(5) 0.4746(9) -0.0264(4) 0.060(3) Uani 1 1 d . U . . . 
H50 H 0.708297 0.520532 -0.035451 0.072 Uiso 1 1 calc R U . . . 
C51 C 0.8273(5) 0.6613(11) 0.1059(6) 0.081(3) Uani 1 1 d . U . . . 
H51 H 0.839460 0.623943 0.094880 0.097 Uiso 1 1 calc R U . . . 
C52 C 0.8366(5) 0.6703(12) 0.1488(6) 0.089(4) Uani 1 1 d . U . . . 
H52 H 0.855588 0.640457 0.172501 0.107 Uiso 1 1 calc R U . . . 
C53 C 0.8116(6) 0.7329(11) 0.1485(6) 0.087(4) Uani 1 1 d . U . . . 
H53 H 0.811522 0.754365 0.173130 0.105 Uiso 1 1 calc R U . . . 
C54 C 0.7880(6) 0.7587(10) 0.1096(6) 0.087(4) Uani 1 1 d . U . . . 
H54 H 0.767821 0.799783 0.101752 0.105 Uiso 1 1 calc R U . . . 
C55 C 0.7974(5) 0.7164(10) 0.0830(6) 0.078(3) Uani 1 1 d . U . . . 
H55 H 0.785339 0.723650 0.053098 0.093 Uiso 1 1 calc R U . . . 
C56 C 0.6045(5) 0.6848(10) 0.1028(5) 0.078(3) Uani 1 1 d . U . . . 
H56 H 0.609282 0.687923 0.131435 0.093 Uiso 1 1 calc R U . . . 
C57 C 0.6194(5) 0.7360(9) 0.0838(6) 0.076(3) Uani 1 1 d . U . . . 
H57 H 0.636666 0.780284 0.096336 0.091 Uiso 1 1 calc R U . . . 
C58 C 0.6042(5) 0.7105(9) 0.0424(5) 0.071(3) Uani 1 1 d . U . . . 
H58 H 0.609294 0.734738 0.020988 0.085 Uiso 1 1 calc R U . . . 
C59 C 0.5807(5) 0.6445(10) 0.0373(5) 0.073(3) Uani 1 1 d . U . . . 
H59 H 0.566368 0.615319 0.011866 0.088 Uiso 1 1 calc R U . . . 
C60 C 0.5817(5) 0.6286(10) 0.0750(6) 0.076(3) Uani 1 1 d . U . . . 
H60 H 0.568635 0.585307 0.081009 0.092 Uiso 1 1 calc R U . . . 
O1_1 O 0.7070(2) 0.5108(4) 0.3950(2) 0.0405(16) Uani 1 1 d . U . . . 
O2_1 O 0.7457(3) 0.4154(4) 0.4400(2) 0.0465(18) Uani 1 1 d . U . . . 
O3_1 O 0.6219(2) 0.1204(4) 0.3094(2) 0.0392(16) Uani 1 1 d . U . . . 
O4_1 O 0.5774(2) 0.2124(4) 0.2678(2) 0.0393(16) Uani 1 1 d . U . . . 
C1_1 C 0.7156(4) 0.4395(6) 0.4050(3) 0.040(2) Uani 1 1 d . U . . . 
C2_1 C 0.6873(4) 0.3783(6) 0.3752(3) 0.038(2) Uani 1 1 d . U . . . 
C3_1 C 0.6566(4) 0.3925(6) 0.3339(3) 0.041(2) Uani 1 1 d . U . . . 
C4_1 C 0.6327(4) 0.3274(6) 0.3105(3) 0.039(2) Uani 1 1 d . U . . . 
H4_1 H 0.611204 0.334854 0.282099 0.047 Uiso 1 1 calc R U . . . 
C5_1 C 0.6398(3) 0.2532(6) 0.3278(3) 0.0314(19) Uani 1 1 d . U . . . 
C6_1 C 0.6689(4) 0.2411(7) 0.3690(4) 0.045(3) Uani 1 1 d . U . . . 
C7_1 C 0.6937(4) 0.3036(6) 0.3916(3) 0.042(2) Uani 1 1 d . U . . . 
H7_1 H 0.715909 0.294923 0.419510 0.051 Uiso 1 1 calc R U . . . 
C8_1 C 0.6116(4) 0.1924(6) 0.2994(3) 0.041(2) Uani 1 1 d . U . . . 
C9_1 C 0.6474(4) 0.4708(7) 0.3120(4) 0.058(3) Uani 1 1 d . U . . . 
H9A_1 H 0.624327 0.465429 0.282987 0.086 Uiso 1 1 calc R U . . . 
H9B_1 H 0.638859 0.507746 0.327738 0.086 Uiso 1 1 calc R U . . . 
H9C_1 H 0.673085 0.490008 0.310974 0.086 Uiso 1 1 calc R U . . . 
C10_1 C 0.6806(5) 0.1634(7) 0.3911(4) 0.062(4) Uani 1 1 d . U . . . 
H10A_1 H 0.702305 0.170784 0.420587 0.093 Uiso 1 1 calc R U . . . 
H10B_1 H 0.655168 0.139651 0.390788 0.093 Uiso 1 1 calc R U . . . 
H10C_1 H 0.691776 0.129337 0.376423 0.093 Uiso 1 1 calc R U . . . 
O1_2 O 0.8378(3) 0.4022(5) 0.4671(2) 0.0515(19) Uani 1 1 d . U . . . 
O2_2 O 0.8707(3) 0.4918(5) 0.4462(2) 0.0483(18) Uani 1 1 d . U . . . 
O3_2 O 0.9487(2) 0.2130(5) 0.3609(3) 0.0450(17) Uani 1 1 d . U . . . 
O4_2 O 0.9177(3) 0.1168(5) 0.3798(3) 0.0490(18) Uani 1 1 d . U . . . 
C1_2 C 0.8606(4) 0.4226(8) 0.4492(4) 0.054(3) Uani 1 1 d . U . . . 
C2A_2 C 0.8812(8) 0.3623(16) 0.4331(9) 0.052(3) Uani 0.527(14) 1 d G U P A 1 
C3A_2 C 0.9154(7) 0.3738(13) 0.4243(8) 0.056(3) Uani 0.527(14) 1 d G U P A 1 
C4A_2 C 0.9283(8) 0.3145(15) 0.4061(9) 0.056(3) Uani 0.527(14) 1 d G U P A 1 
H4A_2 H 0.951605 0.322369 0.400111 0.067 Uiso 0.527(14) 1 calc R U P A 1 
C5A_2 C 0.9070(10) 0.2436(14) 0.3968(10) 0.050(3) Uani 0.527(14) 1 d G U P A 1 
C6A_2 C 0.8729(9) 0.2321(14) 0.4056(10) 0.051(3) Uani 0.527(14) 1 d G U P A 1 
C7A_2 C 0.8600(7) 0.2914(18) 0.4237(9) 0.051(3) Uani 0.527(14) 1 d G U P A 1 
H7A_2 H 0.836654 0.283524 0.429746 0.061 Uiso 0.527(14) 1 calc R U P A 1 
C9A_2 C 0.9420(9) 0.4513(16) 0.4335(10) 0.075(5) Uani 0.527(14) 1 d . U P A 1 
H9AA_2 H 0.964308 0.445203 0.424515 0.112 Uiso 0.527(14) 1 calc R U P A 1 
H9AB_2 H 0.923106 0.494213 0.417657 0.112 Uiso 0.527(14) 1 calc R U P A 1 
H9AC_2 H 0.955117 0.462768 0.463943 0.112 Uiso 0.527(14) 1 calc R U P A 1 
C10A_2 C 0.8491(9) 0.1546(16) 0.3966(10) 0.072(5) Uani 0.527(14) 1 d . U P A 1 
H10A_2 H 0.826238 0.158084 0.404895 0.108 Uiso 0.527(14) 1 calc R U P A 1 
H10B_2 H 0.836859 0.142860 0.366167 0.108 Uiso 0.527(14) 1 calc R U P A 1 
H10C_2 H 0.868982 0.113265 0.412834 0.108 Uiso 0.527(14) 1 calc R U P A 1 
C2B_2 C 0.8734(9) 0.3592(18) 0.4282(10) 0.052(3) Uani 0.473(14) 1 d G U P A 2 
C3B_2 C 0.9045(8) 0.3827(14) 0.4170(10) 0.056(3) Uani 0.473(14) 1 d G U P A 2 
H3B_2 H 0.913588 0.435343 0.420566 0.067 Uiso 0.473(14) 1 calc R U P A 2 
C4B_2 C 0.9225(8) 0.3290(17) 0.4005(9) 0.056(3) Uani 0.473(14) 1 d G U P A 2 
C5B_2 C 0.9092(11) 0.2520(16) 0.3952(11) 0.050(3) Uani 0.473(14) 1 d G U P A 2 
C6B_2 C 0.8781(11) 0.2285(15) 0.4064(12) 0.051(3) Uani 0.473(14) 1 d G U P A 2 
H6B_2 H 0.869011 0.175825 0.402813 0.062 Uiso 0.473(14) 1 calc R U P A 2 
C7B_2 C 0.8601(8) 0.282(2) 0.4229(10) 0.051(3) Uani 0.473(14) 1 d G U P A 2 
C9B_2 C 0.8239(10) 0.2441(19) 0.4344(11) 0.075(5) Uani 0.473(14) 1 d . U P A 2 
H9BD_2 H 0.812461 0.284544 0.445828 0.112 Uiso 0.473(14) 1 calc R U P A 2 
H9BE_2 H 0.800732 0.222248 0.408574 0.112 Uiso 0.473(14) 1 calc R U P A 2 
H9BF_2 H 0.836828 0.202885 0.455540 0.112 Uiso 0.473(14) 1 calc R U P A 2 
C10B_2 C 0.9576(10) 0.3622(19) 0.3918(10) 0.072(5) Uani 0.473(14) 1 d . U P A 2 
H10D_2 H 0.968683 0.321393 0.380243 0.108 Uiso 0.473(14) 1 calc R U P A 2 
H10E_2 H 0.946099 0.404751 0.371183 0.108 Uiso 0.473(14) 1 calc R U P A 2 
H10F_2 H 0.980646 0.382014 0.418290 0.108 Uiso 0.473(14) 1 calc R U P A 2 
C8_2 C 0.9263(4) 0.1896(7) 0.3770(4) 0.048(2) Uani 1 1 d . U . . . 
O1_3 O 0.7508(2) 0.6278(4) 0.3691(2) 0.0390(16) Uani 1 1 d . U . . . 
O2_3 O 0.8199(2) 0.6195(4) 0.3880(2) 0.0423(17) Uani 1 1 d . U . . . 
O3_3 O 0.6908(2) 0.6196(4) 0.1544(2) 0.0435(17) Uani 1 1 d . U . . . 
O4_3 O 0.7599(2) 0.6264(4) 0.1715(2) 0.0419(17) Uani 1 1 d . U . . . 
C1_3 C 0.7813(4) 0.6185(7) 0.3605(3) 0.039(2) Uani 1 1 d . U . . . 
C2_3 C 0.7701(4) 0.6114(6) 0.3147(3) 0.040(2) Uani 1 1 d . U . . . 
C3_3 C 0.8005(4) 0.6153(7) 0.2996(4) 0.046(3) Uani 1 1 d . U . . . 
C4_3 C 0.7847(4) 0.6158(7) 0.2559(3) 0.047(3) Uani 1 1 d . U . . . 
H4_3 H 0.804427 0.620586 0.244660 0.056 Uiso 1 1 calc R U . . . 
C5_3 C 0.7409(4) 0.6096(7) 0.2270(3) 0.041(2) Uani 1 1 d . U . . . 
C6_3 C 0.7124(4) 0.5997(7) 0.2421(4) 0.044(2) Uani 1 1 d . U . . . 
C7_3 C 0.7271(4) 0.6025(7) 0.2865(3) 0.043(2) Uani 1 1 d . U . . . 
H7_3 H 0.707083 0.598245 0.297384 0.052 Uiso 1 1 calc R U . . . 
C8_3 C 0.7291(4) 0.6186(7) 0.1804(4) 0.041(2) Uani 1 1 d . U . . . 
C9_3 C 0.8492(4) 0.6207(11) 0.3275(4) 0.076(5) Uani 1 1 d . U . . . 
H9A_3 H 0.855719 0.619693 0.357532 0.114 Uiso 1 1 calc R U . . . 
H9B_3 H 0.863015 0.576517 0.321362 0.114 Uiso 1 1 calc R U . . . 
H9C_3 H 0.859703 0.669286 0.321285 0.114 Uiso 1 1 calc R U . . . 
C10_3 C 0.6650(4) 0.5854(9) 0.2157(4) 0.064(4) Uani 1 1 d . U . . . 
H10A_3 H 0.651627 0.580254 0.234451 0.096 Uiso 1 1 calc R U . . . 
H10B_3 H 0.652164 0.629132 0.196255 0.096 Uiso 1 1 calc R U . . . 
H10C_3 H 0.660628 0.537427 0.199245 0.096 Uiso 1 1 calc R U . . . 
O1_4 O 0.8645(3) 0.0036(5) 0.3168(3) 0.055(2) Uani 1 1 d . U . . . 
O2_4 O 0.8516(2) 0.0148(5) 0.2490(3) 0.0520(19) Uani 1 1 d . U . . . 
O3_4 O 0.6362(2) 0.0052(4) 0.2017(2) 0.0407(16) Uani 1 1 d . U . . . 
O4_4 O 0.6545(2) 0.0031(4) 0.2715(2) 0.0400(16) Uani 1 1 d . U . . . 
C1_4 C 0.8403(4) 0.0138(7) 0.2776(4) 0.051(3) Uani 1 1 d . U . . . 
C2_4 C 0.7936(4) 0.0199(7) 0.2653(4) 0.052(3) Uani 1 1 d . U . . . 
C3_4 C 0.7617(4) 0.0195(9) 0.2248(4) 0.059(3) Uani 1 1 d . U . . . 
C4_4 C 0.7192(4) 0.0178(7) 0.2172(4) 0.052(3) Uani 1 1 d . U . . . 
H4_4 H 0.697218 0.015404 0.188808 0.063 Uiso 1 1 calc R U . . . 
C5_4 C 0.7086(3) 0.0197(6) 0.2505(4) 0.041(2) Uani 1 1 d . U . . . 
C6_4 C 0.7410(4) 0.0292(8) 0.2917(4) 0.059(3) Uani 1 1 d . U . . . 
C7_4 C 0.7830(4) 0.0272(8) 0.2981(4) 0.059(3) Uani 1 1 d . U . . . 
H7_4 H 0.805375 0.031104 0.326314 0.071 Uiso 1 1 calc R U . . . 
C8_4 C 0.6634(4) 0.0098(6) 0.2407(4) 0.041(2) Uani 1 1 d . U . . . 
C9_4 C 0.7682(5) 0.0170(13) 0.1845(5) 0.101(6) Uani 1 1 d . U . . . 
H9A_4 H 0.740408 0.017140 0.159223 0.151 Uiso 1 1 calc R U . . . 
H9B_4 H 0.784572 0.062678 0.183985 0.151 Uiso 1 1 calc R U . . . 
H9C_4 H 0.783794 -0.030294 0.184775 0.151 Uiso 1 1 calc R U . . . 
C10_4 C 0.7335(5) 0.0465(13) 0.3290(5) 0.096(6) Uani 1 1 d . U . . . 
H10A_4 H 0.702827 0.046085 0.320193 0.144 Uiso 1 1 calc R U . . . 
H10B_4 H 0.747581 0.006923 0.350976 0.144 Uiso 1 1 calc R U . . . 
H10C_4 H 0.745211 0.097783 0.340460 0.144 Uiso 1 1 calc R U . . . 
O1_5 O 0.8925(3) 0.1387(5) 0.2233(2) 0.0488(19) Uani 1 1 d . U . . . 
O2_5 O 0.9329(2) 0.2273(4) 0.2719(2) 0.0443(17) Uani 1 1 d . U . . . 
O3_5 O 0.7979(2) 0.5149(5) 0.1362(2) 0.0474(18) Uani 1 1 d . U . . . 
O4_5 O 0.7572(2) 0.4217(5) 0.0919(2) 0.0424(17) Uani 1 1 d . U . . . 
C1_5 C 0.9012(4) 0.2076(7) 0.2373(4) 0.045(2) Uani 1 1 d . U . . . 
C2A_5 C 0.8707(9) 0.2694(17) 0.2061(7) 0.040(3) Uani 0.582(14) 1 d G U P B 1 
C3A_5 C 0.8773(9) 0.3455(19) 0.2208(8) 0.054(3) Uani 0.582(14) 1 d G U P B 1 
C4A_5 C 0.8513(10) 0.4047(14) 0.1954(10) 0.051(3) Uani 0.582(14) 1 d G U P B 1 
H4A_5 H 0.855822 0.456777 0.205538 0.062 Uiso 0.582(14) 1 calc R U P B 1 
C5A_5 C 0.8188(10) 0.3878(12) 0.1553(10) 0.043(3) Uani 0.582(14) 1 d G U P B 1 
C6A_5 C 0.8122(8) 0.3117(13) 0.1405(7) 0.054(3) Uani 0.582(14) 1 d G U P B 1 
C7A_5 C 0.8381(9) 0.2525(12) 0.1659(7) 0.053(3) Uani 0.582(14) 1 d G U P B 1 
H7A_5 H 0.833625 0.200467 0.155790 0.063 Uiso 0.582(14) 1 calc R U P B 1 
C9A_5 C 0.9105(9) 0.3813(15) 0.2653(8) 0.088(7) Uani 0.582(14) 1 d . U P B 1 
H9AA_5 H 0.906416 0.437681 0.265067 0.132 Uiso 0.582(14) 1 calc R U P B 1 
H9AB_5 H 0.905987 0.358011 0.288187 0.132 Uiso 0.582(14) 1 calc R U P B 1 
H9AC_5 H 0.939622 0.370232 0.270082 0.132 Uiso 0.582(14) 1 calc R U P B 1 
C10A_5 C 0.7805(9) 0.2661(15) 0.0988(8) 0.085(7) Uani 0.582(14) 1 d . U P B 1 
H10A_5 H 0.760378 0.302770 0.078262 0.127 Uiso 0.582(14) 1 calc R U P B 1 
H10B_5 H 0.796909 0.240330 0.086314 0.127 Uiso 0.582(14) 1 calc R U P B 1 
H10C_5 H 0.764815 0.226994 0.106194 0.127 Uiso 0.582(14) 1 calc R U P B 1 
C2B_5 C 0.8742(13) 0.273(2) 0.2121(11) 0.040(3) Uani 0.418(14) 1 d G U P B 2 
C3B_5 C 0.8760(13) 0.351(3) 0.2224(11) 0.054(3) Uani 0.418(14) 1 d G U P B 2 
H3B_5 H 0.897106 0.369085 0.249080 0.064 Uiso 0.418(14) 1 calc R U P B 2 
C4B_5 C 0.8468(14) 0.4027(19) 0.1936(15) 0.051(3) Uani 0.418(14) 1 d G U P B 2 
C5B_5 C 0.8159(13) 0.3761(18) 0.1545(14) 0.043(3) Uani 0.418(14) 1 d G U P B 2 
C6B_5 C 0.8141(11) 0.2977(19) 0.1443(10) 0.054(3) Uani 0.418(14) 1 d G U P B 2 
H6B_5 H 0.792945 0.279552 0.117594 0.065 Uiso 0.418(14) 1 calc R U P B 2 
C7B_5 C 0.8433(12) 0.2460(17) 0.1731(10) 0.053(3) Uani 0.418(14) 1 d G U P B 2 
C9B_5 C 0.8251(12) 0.172(2) 0.1459(11) 0.088(7) Uani 0.418(14) 1 d . U P B 2 
H9BA_5 H 0.842038 0.126977 0.161259 0.132 Uiso 0.418(14) 1 calc R U P B 2 
H9BB_5 H 0.795454 0.164840 0.140219 0.132 Uiso 0.418(14) 1 calc R U P B 2 
H9BC_5 H 0.826383 0.177968 0.118966 0.132 Uiso 0.418(14) 1 calc R U P B 2 
C10B_5 C 0.8584(12) 0.487(2) 0.2183(11) 0.085(7) Uani 0.418(14) 1 d . U P B 2 
H10D_5 H 0.838958 0.526572 0.199865 0.127 Uiso 0.418(14) 1 calc R U P B 2 
H10E_5 H 0.855318 0.482611 0.244415 0.127 Uiso 0.418(14) 1 calc R U P B 2 
H10F_5 H 0.887810 0.500786 0.225541 0.127 Uiso 0.418(14) 1 calc R U P B 2 
C8_5 C 0.7881(4) 0.4443(7) 0.1253(3) 0.042(2) Uani 1 1 d . U . . . 
O1_6 O 0.5532(2) 0.2136(4) 0.1761(2) 0.0400(16) Uani 1 1 d . U . . . 
O2_6 O 0.5787(2) 0.1250(4) 0.1475(2) 0.0384(16) Uani 1 1 d . U . . . 
O3_6 O 0.6366(2) 0.4966(4) 0.0964(2) 0.0402(16) Uani 1 1 d . U . . . 
O4_6 O 0.6653(2) 0.4097(4) 0.0699(2) 0.0370(16) Uani 1 1 d . U . . . 
C1_6 C 0.5747(3) 0.1945(6) 0.1571(3) 0.037(2) Uani 1 1 d . U . . . 
C2_6 C 0.5944(4) 0.2557(6) 0.1423(3) 0.040(2) Uani 1 1 d . U . . . 
C3_6 C 0.5941(4) 0.3346(7) 0.1522(4) 0.045(2) Uani 1 1 d . U . . . 
C4_6 C 0.6108(4) 0.3867(7) 0.1345(4) 0.043(2) Uani 1 1 d . U . . . 
H4_6 H 0.609393 0.440531 0.139627 0.051 Uiso 1 1 calc R U . . . 
C5_6 C 0.6297(4) 0.3641(6) 0.1094(3) 0.039(2) Uani 1 1 d . U . . . 
C6_6 C 0.6322(4) 0.2851(7) 0.1010(4) 0.045(2) Uani 1 1 d . U . . . 
C7_6 C 0.6146(4) 0.2337(7) 0.1190(4) 0.047(3) Uani 1 1 d . U . . . 
H7_6 H 0.616784 0.179719 0.114763 0.057 Uiso 1 1 calc R U . . . 
C8_6 C 0.6445(3) 0.4276(6) 0.0902(3) 0.032(2) Uani 1 1 d . U . . . 
C9_6 C 0.5767(5) 0.3669(7) 0.1815(5) 0.064(4) Uani 1 1 d . U . . . 
H9A_6 H 0.565759 0.324115 0.191976 0.095 Uiso 1 1 calc R U . . . 
H9B_6 H 0.599542 0.393692 0.205544 0.095 Uiso 1 1 calc R U . . . 
H9C_6 H 0.553566 0.403648 0.165626 0.095 Uiso 1 1 calc R U . . . 
C10_6 C 0.6541(5) 0.2521(8) 0.0765(5) 0.068(4) Uani 1 1 d . U . . . 
H10A_6 H 0.664897 0.294784 0.065746 0.102 Uiso 1 1 calc R U . . . 
H10B_6 H 0.677950 0.219089 0.095274 0.102 Uiso 1 1 calc R U . . . 
H10C_6 H 0.633748 0.221166 0.052597 0.102 Uiso 1 1 calc R U . . . 
S1_7 S 0.47704(12) 0.0928(2) 0.33508(11) 0.0774(11) Uani 1 1 d G U . . . 
F1_7 F 0.55564(16) 0.1151(5) 0.3967(2) 0.157(5) Uani 1 1 d G U . . . 
F2_7 F 0.5337(3) 0.2051(4) 0.3493(3) 0.188(7) Uani 1 1 d G U . . . 
F3_7 F 0.5103(3) 0.1998(4) 0.3956(2) 0.159(5) Uani 1 1 d G U . . . 
O1_7 O 0.44415(16) 0.1483(3) 0.3107(2) 0.117(4) Uani 1 1 d G U . . . 
O2_7 O 0.4691(2) 0.0461(3) 0.36462(18) 0.110(4) Uani 1 1 d G U . . . 
O3_7 O 0.49565(19) 0.0521(4) 0.31193(19) 0.091(3) Uani 1 1 d G U . . . 
C1_7 C 0.52130(17) 0.1563(3) 0.37089(17) 0.108(5) Uani 1 1 d G U . . . 
S1_8 S 0.81732(12) 0.90442(19) 0.49072(12) 0.0684(10) Uani 1 1 d G U . . . 
F1_8 F 0.7616(3) 0.9555(8) 0.4146(2) 0.220(7) Uani 1 1 d G U . . . 
F2_8 F 0.7993(4) 1.0460(4) 0.4571(4) 0.209(7) Uani 1 1 d G U . . . 
F3_8 F 0.8270(3) 0.9706(7) 0.4279(3) 0.197(7) Uani 1 1 d G U . . . 
O1_8 O 0.85924(17) 0.9330(5) 0.5195(2) 0.162(7) Uani 1 1 d G U . . . 
O2_8 O 0.8163(3) 0.8302(3) 0.4712(3) 0.155(6) Uani 1 1 d G U . . . 
O3_8 O 0.7849(2) 0.9159(5) 0.5043(2) 0.136(6) Uani 1 1 d G U . . . 
C1_8 C 0.8005(2) 0.9724(4) 0.4454(2) 0.129(5) Uani 1 1 d G U . . . 
S1_9 S 0.6774(2) 0.5973(3) 0.5347(2) 0.157(3) Uani 1 1 d G U . . . 
F1_9 F 0.6842(5) 0.4816(7) 0.5871(4) 0.259(9) Uani 1 1 d G U . . . 
F2_9 F 0.6212(4) 0.5304(9) 0.5547(5) 0.272(9) Uani 1 1 d G U . . . 
F3_9 F 0.6442(5) 0.4553(5) 0.5212(5) 0.307(11) Uani 1 1 d G U . . . 
O1_9 O 0.6421(3) 0.6201(7) 0.4949(3) 0.271(11) Uani 1 1 d G U . . . 
O2_9 O 0.7137(3) 0.5646(6) 0.5316(4) 0.158(6) Uani 1 1 d G U . . . 
O3_9 O 0.6875(4) 0.6500(5) 0.5697(4) 0.204(8) Uani 1 1 d G U . . . 
C1_9 C 0.6557(3) 0.5120(5) 0.5501(3) 0.179(7) Uani 1 1 d G U . . . 
S1_10 S 1.0541(4) 0.1209(7) 0.2234(3) 0.289(6) Uani 1 1 d G U . . . 
F1_10 F 1.0304(8) 0.0120(10) 0.1637(6) 0.362(12) Uani 1 1 d G U . . . 
F2_10 F 0.9833(4) 0.1012(16) 0.1511(4) 0.395(14) Uani 1 1 d G U . . . 
F3_10 F 1.0389(6) 0.1251(13) 0.1427(4) 0.352(12) Uani 1 1 d G U . . . 
O1_10 O 1.0443(7) 0.2029(7) 0.2201(6) 0.417(17) Uani 1 1 d G U . . . 
O2_10 O 1.0978(3) 0.1017(14) 0.2344(5) 0.349(13) Uani 1 1 d G U . . . 
O3_10 O 1.0347(5) 0.0745(9) 0.2439(4) 0.223(9) Uani 1 1 d G U . . . 
C1_10 C 1.0253(5) 0.0882(10) 0.1675(3) 0.317(10) Uani 1 1 d G 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 
Zr1 O1 2.064(6) . ? 
Zr1 O4 2.118(8) . ? 
Zr1 O2 2.138(7) . ? 
Zr1 O2_1 2.158(8) . ? 
Zr1 O1_2 2.180(8) . ? 
Zr1 C2 2.502(14) . ? 
Zr1 C3 2.514(13) . ? 
Zr1 C5 2.526(12) . ? 
Zr1 C4 2.539(13) . ? 
Zr1 C1 2.544(13) . ? 
Zr1 Zr3 3.3401(13) . ? 
Zr1 Zr2 3.3545(13) . ? 
Zr2 O1 2.077(7) . ? 
Zr2 O3 2.100(7) . ? 
Zr2 O2 2.126(7) . ? 
Zr2 O1_3 2.170(7) . ? 
Zr2 O1_1 2.202(7) . ? 
Zr2 C8 2.514(15) . ? 
Zr2 C9 2.523(14) . ? 
Zr2 C7 2.522(14) . ? 
Zr2 C10 2.528(13) . ? 
Zr2 C6 2.545(13) . ? 
Zr2 Zr3 3.3581(14) . ? 
Zr3 O1 2.072(7) . ? 
Zr3 O4 2.109(7) . ? 
Zr3 O3 2.128(7) . ? 
Zr3 O2_2 2.182(8) . ? 
Zr3 O2_3 2.223(7) . ? 
Zr3 C13 2.512(14) . ? 
Zr3 C12 2.509(13) . ? 
Zr3 C14 2.522(12) . ? 
Zr3 C11 2.545(13) . ? 
Zr3 C15 2.557(13) . ? 
Zr4 O5 2.053(7) . ? 
Zr4 O6 2.114(9) . ? 
Zr4 O8 2.125(8) . ? 
Zr4 O1_5 2.183(8) . ? 
Zr4 O2_4 2.196(8) . ? 
Zr4 C18 2.527(13) . ? 
Zr4 C16 2.535(14) . ? 
Zr4 C17 2.534(14) . ? 
Zr4 C20 2.542(13) . ? 
Zr4 C19 2.543(14) . ? 
Zr4 Zr5 3.3406(15) . ? 
Zr4 Zr6 3.3475(14) . ? 
Zr5 O5 2.071(7) . ? 
Zr5 O6 2.110(8) . ? 
Zr5 O7 2.122(8) . ? 
Zr5 O1_4 2.169(8) . ? 
Zr5 O4_2 2.190(8) . ? 
Zr5 C25 2.514(14) . ? 
Zr5 C23 2.526(16) . ? 
Zr5 C22 2.542(15) . ? 
Zr5 C21 2.555(16) . ? 
Zr5 C24 2.549(15) . ? 
Zr5 Zr6 3.3478(14) . ? 
Zr6 O5 2.055(6) . ? 
Zr6 O7 2.122(8) . ? 
Zr6 O8 2.124(7) . ? 
Zr6 O3_2 2.179(8) . ? 
Zr6 O2_5 2.182(8) . ? 
Zr6 C26 2.507(14) . ? 
Zr6 C30 2.512(14) . ? 
Zr6 C29 2.526(13) . ? 
Zr6 C27 2.532(14) . ? 
Zr6 C28 2.540(14) . ? 
Zr7 O9 2.059(6) . ? 
Zr7 O10 2.118(7) . ? 
Zr7 O12 2.133(7) . ? 
Zr7 O3_4 2.182(7) . ? 
Zr7 O2_6 2.206(7) . ? 
Zr7 C33 2.497(14) . ? 
Zr7 C32 2.504(13) . ? 
Zr7 C35 2.526(13) . ? 
Zr7 C34 2.539(14) . ? 
Zr7 C31 2.536(14) . ? 
Zr7 Zr8 3.3494(12) . ? 
Zr7 Zr9 3.3644(12) . ? 
Zr8 O9 2.064(7) . ? 
Zr8 O11 2.128(7) . ? 
Zr8 O10 2.134(7) . ? 
Zr8 O1_6 2.184(7) . ? 
Zr8 O4_1 2.200(7) . ? 
Zr8 C40 2.506(12) . ? 
Zr8 C39 2.510(12) . ? 
Zr8 C36 2.516(12) . ? 
Zr8 C38 2.534(12) . ? 
Zr8 C37 2.554(13) . ? 
Zr8 Zr9 3.3549(12) . ? 
Zr9 O9 2.061(6) . ? 
Zr9 O11 2.119(7) . ? 
Zr9 O12 2.126(7) . ? 
Zr9 O4_4 2.168(7) . ? 
Zr9 O3_1 2.193(7) . ? 
Zr9 C44 2.525(12) . ? 
Zr9 C43 2.529(12) . ? 
Zr9 C41 2.543(10) . ? 
Zr9 C42 2.540(11) . ? 
Zr9 C45 2.550(12) . ? 
Zr10 O13 2.083(6) . ? 
Zr10 O16 2.113(7) . ? 
Zr10 O14 2.128(7) . ? 
Zr10 O4_5 2.180(7) . ? 
Zr10 O4_6 2.195(7) . ? 
Zr10 C49 2.518(12) . ? 
Zr10 C50 2.531(12) . ? 
Zr10 C48 2.543(12) . ? 
Zr10 C46 2.567(11) . ? 
Zr10 C47 2.577(12) . ? 
Zr10 Zr12 3.3400(12) . ? 
Zr10 Zr11 3.3490(12) . ? 
Zr11 O13 2.066(6) . ? 
Zr11 O15 2.118(8) . ? 
Zr11 O14 2.126(7) . ? 
Zr11 O4_3 2.188(7) . ? 
Zr11 O3_5 2.194(8) . ? 
Zr11 C51 2.505(15) . ? 
Zr11 C52 2.515(14) . ? 
Zr11 C55 2.524(13) . ? 
Zr11 C53 2.539(13) . ? 
Zr11 C54 2.543(15) . ? 
Zr11 Zr12 3.3563(13) . ? 
Zr12 O13 2.066(7) . ? 
Zr12 O16 2.117(7) . ? 
Zr12 O15 2.142(7) . ? 
Zr12 O3_6 2.179(7) . ? 
Zr12 O3_3 2.192(7) . ? 
Zr12 C58 2.492(12) . ? 
Zr12 C59 2.518(14) . ? 
Zr12 C57 2.542(14) . ? 
Zr12 C60 2.547(14) . ? 
Zr12 C56 2.573(14) . ? 
O2 H2O 0.9500 . ? 
O3 H3O 0.9500 . ? 
O4 H4O 0.9500 . ? 
O6 H6O 0.9500 . ? 
O7 H7O 0.9500 . ? 
O8 H8O 0.9500 . ? 
O10 H10O 0.9500 . ? 
O11 H11O 0.9500 . ? 
O12 H12O 0.9500 . ? 
O14 H14O 0.9500 . ? 
O15 H15O 0.9500 . ? 
O16 H16O 0.9500 . ? 
C1 C5 1.34(2) . ? 
C1 C2 1.38(2) . ? 
C1 H1 0.9500 . ? 
C2 C3 1.38(2) . ? 
C2 H2 0.9500 . ? 
C3 C4 1.36(2) . ? 
C3 H3 0.9500 . ? 
C4 C5 1.45(2) . ? 
C4 H4 0.9500 . ? 
C5 H5 0.9500 . ? 
C6 C7 1.39(2) . ? 
C6 C10 1.41(2) . ? 
C6 H6 0.9500 . ? 
C7 C8 1.38(2) . ? 
C7 H7 0.9500 . ? 
C8 C9 1.42(2) . ? 
C8 H8 0.9500 . ? 
C9 C10 1.30(2) . ? 
C9 H9 0.9500 . ? 
C10 H10 0.9500 . ? 
C11 C12 1.35(2) . ? 
C11 C15 1.36(2) . ? 
C11 H11 0.9500 . ? 
C12 C13 1.40(2) . ? 
C12 H12 0.9500 . ? 
C13 C14 1.39(2) . ? 
C13 H13 0.9500 . ? 
C14 C15 1.39(2) . ? 
C14 H14 0.9500 . ? 
C15 H15 0.9500 . ? 
C16 C20 1.38(2) . ? 
C16 C17 1.38(2) . ? 
C16 H16 0.9500 . ? 
C17 C18 1.40(2) . ? 
C17 H17 0.9500 . ? 
C18 C19 1.45(2) . ? 
C18 H18 0.9500 . ? 
C19 C20 1.39(2) . ? 
C19 H19 0.9500 . ? 
C20 H20 0.9500 . ? 
C21 C22 1.35(3) . ? 
C21 C25 1.38(2) . ? 
C21 H21 0.9500 . ? 
C22 C23 1.43(2) . ? 
C22 H22 0.9500 . ? 
C23 C24 1.43(3) . ? 
C23 H23 0.9500 . ? 
C24 C25 1.32(2) . ? 
C24 H24 0.9500 . ? 
C25 H25 0.9500 . ? 
C26 C27 1.36(2) . ? 
C26 C30 1.36(2) . ? 
C26 H26 0.9500 . ? 
C27 C28 1.38(2) . ? 
C27 H27 0.9500 . ? 
C28 C29 1.39(2) . ? 
C28 H28 0.9500 . ? 
C29 C30 1.41(2) . ? 
C29 H29 0.9500 . ? 
C30 H30 0.9500 . ? 
C31 C35 1.40(2) . ? 
C31 C32 1.38(2) . ? 
C31 H31 0.9500 . ? 
C32 C33 1.37(2) . ? 
C32 H32 0.9500 . ? 
C33 C34 1.32(2) . ? 
C33 H33 0.9500 . ? 
C34 C35 1.36(2) . ? 
C34 H34 0.9500 . ? 
C35 H35 0.9500 . ? 
C36 C40 1.401(18) . ? 
C36 C37 1.407(19) . ? 
C36 H36 0.9500 . ? 
C37 C38 1.37(2) . ? 
C37 H37 0.9500 . ? 
C38 C39 1.41(2) . ? 
C38 H38 0.9500 . ? 
C39 C40 1.371(19) . ? 
C39 H39 0.9500 . ? 
C40 H40 0.9500 . ? 
C41 C45 1.395(17) . ? 
C41 C42 1.417(18) . ? 
C41 H41 0.9500 . ? 
C42 C43 1.406(17) . ? 
C42 H42 0.9500 . ? 
C43 C44 1.380(19) . ? 
C43 H43 0.9500 . ? 
C44 C45 1.367(18) . ? 
C44 H44 0.9500 . ? 
C45 H45 0.9500 . ? 
C46 C47 1.371(18) . ? 
C46 C50 1.408(19) . ? 
C46 H46 0.9500 . ? 
C47 C48 1.388(19) . ? 
C47 H47 0.9500 . ? 
C48 C49 1.413(19) . ? 
C48 H48 0.9500 . ? 
C49 C50 1.37(2) . ? 
C49 H49 0.9500 . ? 
C50 H50 0.9500 . ? 
C51 C55 1.37(2) . ? 
C51 C52 1.41(2) . ? 
C51 H51 0.9500 . ? 
C52 C53 1.39(3) . ? 
C52 H52 0.9500 . ? 
C53 C54 1.32(2) . ? 
C53 H53 0.9500 . ? 
C54 C55 1.35(2) . ? 
C54 H54 0.9500 . ? 
C55 H55 0.9500 . ? 
C56 C60 1.35(2) . ? 
C56 C57 1.35(2) . ? 
C56 H56 0.9500 . ? 
C57 C58 1.38(2) . ? 
C57 H57 0.9500 . ? 
C58 C59 1.37(2) . ? 
C58 H58 0.9500 . ? 
C59 C60 1.35(2) . ? 
C59 H59 0.9500 . ? 
C60 H60 0.9500 . ? 
O1_1 C1_1 1.273(13) . ? 
O2_1 C1_1 1.278(13) . ? 
O3_1 C8_1 1.294(13) . ? 
O4_1 C8_1 1.261(13) . ? 
C1_1 C2_1 1.502(15) . ? 
C2_1 C7_1 1.386(15) . ? 
C2_1 C3_1 1.386(15) . ? 
C3_1 C4_1 1.419(15) . ? 
C3_1 C9_1 1.516(16) . ? 
C4_1 C5_1 1.391(15) . ? 
C4_1 H4_1 0.9500 . ? 
C5_1 C6_1 1.360(15) . ? 
C5_1 C8_1 1.477(14) . ? 
C6_1 C7_1 1.388(15) . ? 
C6_1 C10_1 1.509(16) . ? 
C7_1 H7_1 0.9500 . ? 
C9_1 H9A_1 0.9800 . ? 
C9_1 H9B_1 0.9800 . ? 
C9_1 H9C_1 0.9800 . ? 
C10_1 H10A_1 0.9800 . ? 
C10_1 H10B_1 0.9800 . ? 
C10_1 H10C_1 0.9800 . ? 
O1_2 C1_2 1.278(16) . ? 
O2_2 C1_2 1.262(15) . ? 
O3_2 C8_2 1.237(14) . ? 
O4_2 C8_2 1.303(15) . ? 
C1_2 C2B_2 1.50(3) . ? 
C1_2 C2A_2 1.52(3) . ? 
C2A_2 C3A_2 1.3900 . ? 
C2A_2 C7A_2 1.3900 . ? 
C3A_2 C4A_2 1.3900 . ? 
C3A_2 C9A_2 1.58(4) . ? 
C4A_2 C5A_2 1.3900 . ? 
C4A_2 H4A_2 0.9500 . ? 
C5A_2 C6A_2 1.3900 . ? 
C5A_2 C8_2 1.50(3) . ? 
C6A_2 C7A_2 1.3900 . ? 
C6A_2 C10A_2 1.53(4) . ? 
C7A_2 H7A_2 0.9500 . ? 
C9A_2 H9AA_2 0.9800 . ? 
C9A_2 H9AB_2 0.9800 . ? 
C9A_2 H9AC_2 0.9800 . ? 
C10A_2 H10A_2 0.9800 . ? 
C10A_2 H10B_2 0.9800 . ? 
C10A_2 H10C_2 0.9800 . ? 
C2B_2 C3B_2 1.3900 . ? 
C2B_2 C7B_2 1.3900 . ? 
C3B_2 C4B_2 1.3900 . ? 
C3B_2 H3B_2 0.9500 . ? 
C4B_2 C5B_2 1.3900 . ? 
C4B_2 C10B_2 1.52(4) . ? 
C5B_2 C6B_2 1.3900 . ? 
C5B_2 C8_2 1.51(3) . ? 
C6B_2 C7B_2 1.3900 . ? 
C6B_2 H6B_2 0.9500 . ? 
C7B_2 C9B_2 1.64(4) . ? 
C9B_2 H9BD_2 0.9800 . ? 
C9B_2 H9BE_2 0.9800 . ? 
C9B_2 H9BF_2 0.9800 . ? 
C10B_2 H10D_2 0.9800 . ? 
C10B_2 H10E_2 0.9800 . ? 
C10B_2 H10F_2 0.9800 . ? 
O1_3 C1_3 1.255(12) . ? 
O2_3 C1_3 1.263(13) . ? 
O3_3 C8_3 1.240(13) . ? 
O4_3 C8_3 1.267(13) . ? 
C1_3 C2_3 1.488(15) . ? 
C2_3 C7_3 1.391(16) . ? 
C2_3 C3_3 1.403(15) . ? 
C3_3 C4_3 1.386(16) . ? 
C3_3 C9_3 1.543(17) . ? 
C4_3 C5_3 1.413(16) . ? 
C4_3 H4_3 0.9500 . ? 
C5_3 C6_3 1.350(15) . ? 
C5_3 C8_3 1.516(15) . ? 
C6_3 C7_3 1.413(15) . ? 
C6_3 C10_3 1.516(17) . ? 
C7_3 H7_3 0.9500 . ? 
C9_3 H9A_3 0.9800 . ? 
C9_3 H9B_3 0.9800 . ? 
C9_3 H9C_3 0.9800 . ? 
C10_3 H10A_3 0.9800 . ? 
C10_3 H10B_3 0.9800 . ? 
C10_3 H10C_3 0.9800 . ? 
O1_4 C1_4 1.267(15) . ? 
O2_4 C1_4 1.249(15) . ? 
O3_4 C8_4 1.274(13) . ? 
O4_4 C8_4 1.269(13) . ? 
C1_4 C2_4 1.504(16) . ? 
C2_4 C3_4 1.359(18) . ? 
C2_4 C7_4 1.377(19) . ? 
C3_4 C4_4 1.395(17) . ? 
C3_4 C9_4 1.55(2) . ? 
C4_4 C5_4 1.393(17) . ? 
C4_4 H4_4 0.9500 . ? 
C5_4 C6_4 1.391(17) . ? 
C5_4 C8_4 1.477(15) . ? 
C6_4 C7_4 1.395(18) . ? 
C6_4 C10_4 1.49(2) . ? 
C7_4 H7_4 0.9500 . ? 
C9_4 H9A_4 0.9800 . ? 
C9_4 H9B_4 0.9800 . ? 
C9_4 H9C_4 0.9800 . ? 
C10_4 H10A_4 0.9800 . ? 
C10_4 H10B_4 0.9800 . ? 
C10_4 H10C_4 0.9800 . ? 
O1_5 C1_5 1.267(14) . ? 
O2_5 C1_5 1.270(14) . ? 
O3_5 C8_5 1.273(14) . ? 
O4_5 C8_5 1.249(14) . ? 
C1_5 C2B_5 1.47(3) . ? 
C1_5 C2A_5 1.56(2) . ? 
C2A_5 C3A_5 1.3900 . ? 
C2A_5 C7A_5 1.3900 . ? 
C3A_5 C4A_5 1.3900 . ? 
C3A_5 C9A_5 1.60(3) . ? 
C4A_5 C5A_5 1.3900 . ? 
C4A_5 H4A_5 0.9500 . ? 
C5A_5 C6A_5 1.3900 . ? 
C5A_5 C8_5 1.48(3) . ? 
C6A_5 C7A_5 1.3900 . ? 
C6A_5 C10A_5 1.59(3) . ? 
C7A_5 H7A_5 0.9500 . ? 
C9A_5 H9AA_5 0.9800 . ? 
C9A_5 H9AB_5 0.9800 . ? 
C9A_5 H9AC_5 0.9800 . ? 
C10A_5 H10A_5 0.9800 . ? 
C10A_5 H10B_5 0.9800 . ? 
C10A_5 H10C_5 0.9800 . ? 
C2B_5 C3B_5 1.3900 . ? 
C2B_5 C7B_5 1.3900 . ? 
C3B_5 C4B_5 1.3900 . ? 
C3B_5 H3B_5 0.9500 . ? 
C4B_5 C5B_5 1.3900 . ? 
C4B_5 C10B_5 1.64(4) . ? 
C5B_5 C6B_5 1.3900 . ? 
C5B_5 C8_5 1.58(3) . ? 
C6B_5 C7B_5 1.3900 . ? 
C6B_5 H6B_5 0.9500 . ? 
C7B_5 C9B_5 1.54(5) . ? 
C9B_5 H9BA_5 0.9800 . ? 
C9B_5 H9BB_5 0.9800 . ? 
C9B_5 H9BC_5 0.9800 . ? 
C10B_5 H10D_5 0.9800 . ? 
C10B_5 H10E_5 0.9800 . ? 
C10B_5 H10F_5 0.9800 . ? 
O1_6 C1_6 1.266(13) . ? 
O2_6 C1_6 1.268(13) . ? 
O3_6 C8_6 1.260(12) . ? 
O4_6 C8_6 1.277(11) . ? 
C1_6 C2_6 1.485(14) . ? 
C2_6 C7_6 1.368(16) . ? 
C2_6 C3_6 1.403(16) . ? 
C3_6 C4_6 1.372(15) . ? 
C3_6 C9_6 1.532(16) . ? 
C4_6 C5_6 1.389(15) . ? 
C4_6 H4_6 0.9500 . ? 
C5_6 C6_6 1.403(16) . ? 
C5_6 C8_6 1.501(13) . ? 
C6_6 C7_6 1.389(15) . ? 
C6_6 C10_6 1.514(16) . ? 
C7_6 H7_6 0.9500 . ? 
C9_6 H9A_6 0.9800 . ? 
C9_6 H9B_6 0.9800 . ? 
C9_6 H9C_6 0.9800 . ? 
C10_6 H10A_6 0.9800 . ? 
C10_6 H10B_6 0.9800 . ? 
C10_6 H10C_6 0.9800 . ? 
S1_7 O1_7 1.4450 . ? 
S1_7 O3_7 1.4450 . ? 
S1_7 O2_7 1.4450 . ? 
S1_7 C1_7 1.8515 . ? 
F1_7 C1_7 1.3385 . ? 
F2_7 C1_7 1.3383 . ? 
F3_7 C1_7 1.3386 . ? 
S1_8 O3_8 1.4448 . ? 
S1_8 O2_8 1.4451 . ? 
S1_8 O1_8 1.4451 . ? 
S1_8 C1_8 1.8514 . ? 
F1_8 C1_8 1.3385 . ? 
F2_8 C1_8 1.3384 . ? 
F3_8 C1_8 1.3385 . ? 
S1_9 O1_9 1.4449 . ? 
S1_9 O3_9 1.4450 . ? 
S1_9 O2_9 1.4451 . ? 
S1_9 C1_9 1.8514 . ? 
F1_9 C1_9 1.3384 . ? 
F2_9 C1_9 1.3386 . ? 
F3_9 C1_9 1.3385 . ? 
S1_10 O3_10 1.4450 . ? 
S1_10 O1_10 1.4450 . ? 
S1_10 O2_10 1.4451 . ? 
S1_10 C1_10 1.8513 . ? 
F1_10 C1_10 1.3386 . ? 
F2_10 C1_10 1.3385 . ? 
F3_10 C1_10 1.3385 . ? 
  
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 Zr1 O4 73.2(3) . . ? 
O1 Zr1 O2 73.3(3) . . ? 
O4 Zr1 O2 92.7(3) . . ? 
O1 Zr1 O2_1 80.1(3) . . ? 
O4 Zr1 O2_1 152.9(3) . . ? 
O2 Zr1 O2_1 84.2(3) . . ? 
O1 Zr1 O1_2 80.7(3) . . ? 
O4 Zr1 O1_2 85.4(3) . . ? 
O2 Zr1 O1_2 153.4(3) . . ? 
O2_1 Zr1 O1_2 85.6(3) . . ? 
O1 Zr1 C2 154.6(4) . . ? 
O4 Zr1 C2 97.7(4) . . ? 
O2 Zr1 C2 131.6(4) . . ? 
O2_1 Zr1 C2 104.5(4) . . ? 
O1_2 Zr1 C2 74.8(4) . . ? 
O1 Zr1 C3 154.0(4) . . ? 
O4 Zr1 C3 128.7(4) . . ? 
O2 Zr1 C3 114.2(5) . . ? 
O2_1 Zr1 C3 76.2(4) . . ? 
O1_2 Zr1 C3 86.9(5) . . ? 
C2 Zr1 C3 31.9(5) . . ? 
O1 Zr1 C5 150.3(4) . . ? 
O4 Zr1 C5 94.2(4) . . ? 
O2 Zr1 C5 80.7(4) . . ? 
O2_1 Zr1 C5 111.7(5) . . ? 
O1_2 Zr1 C5 125.9(5) . . ? 
C2 Zr1 C5 51.6(5) . . ? 
C3 Zr1 C5 52.3(5) . . ? 
O1 Zr1 C4 150.3(5) . . ? 
O4 Zr1 C4 127.5(4) . . ? 
O2 Zr1 C4 83.7(4) . . ? 
O2_1 Zr1 C4 79.1(4) . . ? 
O1_2 Zr1 C4 118.2(5) . . ? 
C2 Zr1 C4 52.9(6) . . ? 
C3 Zr1 C4 31.3(5) . . ? 
C5 Zr1 C4 33.4(5) . . ? 
O1 Zr1 C1 151.7(4) . . ? 
O4 Zr1 C1 78.5(4) . . ? 
O2 Zr1 C1 107.5(4) . . ? 
O2_1 Zr1 C1 128.1(4) . . ? 
O1_2 Zr1 C1 98.1(5) . . ? 
C2 Zr1 C1 31.6(5) . . ? 
C3 Zr1 C1 52.6(5) . . ? 
C5 Zr1 C1 30.7(5) . . ? 
C4 Zr1 C1 53.6(5) . . ? 
O1 Zr1 Zr3 36.24(18) . . ? 
O4 Zr1 Zr3 37.71(19) . . ? 
O2 Zr1 Zr3 86.5(2) . . ? 
O2_1 Zr1 Zr3 115.2(2) . . ? 
O1_2 Zr1 Zr3 75.8(2) . . ? 
C2 Zr1 Zr3 127.8(4) . . ? 
C3 Zr1 Zr3 158.0(4) . . ? 
C5 Zr1 Zr3 129.6(4) . . ? 
C4 Zr1 Zr3 161.8(4) . . ? 
C1 Zr1 Zr3 115.8(4) . . ? 
O1 Zr1 Zr2 36.03(19) . . ? 
O4 Zr1 Zr2 86.2(2) . . ? 
O2 Zr1 Zr2 37.98(19) . . ? 
O2_1 Zr1 Zr2 74.8(2) . . ? 
O1_2 Zr1 Zr2 115.5(2) . . ? 
C2 Zr1 Zr2 169.4(4) . . ? 
C3 Zr1 Zr2 141.3(4) . . ? 
C5 Zr1 Zr2 118.5(4) . . ? 
C4 Zr1 Zr2 117.1(4) . . ? 
C1 Zr1 Zr2 141.8(4) . . ? 
Zr3 Zr1 Zr2 60.21(3) . . ? 
O1 Zr2 O3 73.0(3) . . ? 
O1 Zr2 O2 73.3(3) . . ? 
O3 Zr2 O2 92.7(3) . . ? 
O1 Zr2 O1_3 79.4(3) . . ? 
O3 Zr2 O1_3 84.0(3) . . ? 
O2 Zr2 O1_3 152.2(3) . . ? 
O1 Zr2 O1_1 80.1(3) . . ? 
O3 Zr2 O1_1 152.1(3) . . ? 
O2 Zr2 O1_1 86.3(3) . . ? 
O1_3 Zr2 O1_1 84.1(3) . . ? 
O1 Zr2 C8 154.5(4) . . ? 
O3 Zr2 C8 122.4(5) . . ? 
O2 Zr2 C8 121.8(5) . . ? 
O1_3 Zr2 C8 82.2(5) . . ? 
O1_1 Zr2 C8 80.7(5) . . ? 
O1 Zr2 C9 151.7(4) . . ? 
O3 Zr2 C9 89.7(5) . . ? 
O2 Zr2 C9 131.1(4) . . ? 
O1_3 Zr2 C9 76.6(4) . . ? 
O1_1 Zr2 C9 111.8(5) . . ? 
C8 Zr2 C9 32.6(5) . . ? 
O1 Zr2 C7 152.9(4) . . ? 
O3 Zr2 C7 130.4(4) . . ? 
O2 Zr2 C7 90.0(5) . . ? 
O1_3 Zr2 C7 113.1(5) . . ? 
O1_1 Zr2 C7 77.5(4) . . ? 
C8 Zr2 C7 31.8(5) . . ? 
C9 Zr2 C7 53.8(5) . . ? 
O1 Zr2 C10 151.3(4) . . ? 
O3 Zr2 C10 78.8(4) . . ? 
O2 Zr2 C10 103.4(5) . . ? 
O1_3 Zr2 C10 102.9(5) . . ? 
O1_1 Zr2 C10 128.5(4) . . ? 
C8 Zr2 C10 51.0(5) . . ? 
C9 Zr2 C10 29.8(5) . . ? 
C7 Zr2 C10 52.5(5) . . ? 
O1 Zr2 C6 151.3(4) . . ? 
O3 Zr2 C6 100.7(4) . . ? 
O2 Zr2 C6 79.2(4) . . ? 
O1_3 Zr2 C6 128.5(4) . . ? 
O1_1 Zr2 C6 106.4(4) . . ? 
C8 Zr2 C6 51.8(5) . . ? 
C9 Zr2 C6 52.5(5) . . ? 
C7 Zr2 C6 31.7(5) . . ? 
C10 Zr2 C6 32.2(5) . . ? 
O1 Zr2 Zr1 35.77(17) . . ? 
O3 Zr2 Zr1 86.0(2) . . ? 
O2 Zr2 Zr1 38.2(2) . . ? 
O1_3 Zr2 Zr1 114.0(2) . . ? 
O1_1 Zr2 Zr1 76.1(2) . . ? 
C8 Zr2 Zr1 149.7(5) . . ? 
C9 Zr2 Zr1 168.0(4) . . ? 
C7 Zr2 Zr1 122.3(4) . . ? 
C10 Zr2 Zr1 138.2(4) . . ? 
C6 Zr2 Zr1 117.4(4) . . ? 
O1 Zr2 Zr3 35.93(18) . . ? 
O3 Zr2 Zr3 37.7(2) . . ? 
O2 Zr2 Zr3 86.2(2) . . ? 
O1_3 Zr2 Zr3 74.35(19) . . ? 
O1_1 Zr2 Zr3 114.6(2) . . ? 
C8 Zr2 Zr3 150.0(5) . . ? 
C9 Zr2 Zr3 121.2(4) . . ? 
C7 Zr2 Zr3 167.0(4) . . ? 
C10 Zr2 Zr3 116.4(4) . . ? 
C6 Zr2 Zr3 135.3(4) . . ? 
Zr1 Zr2 Zr3 59.68(3) . . ? 
O1 Zr3 O4 73.3(3) . . ? 
O1 Zr3 O3 72.5(3) . . ? 
O4 Zr3 O3 92.7(3) . . ? 
O1 Zr3 O2_2 80.6(3) . . ? 
O4 Zr3 O2_2 84.5(3) . . ? 
O3 Zr3 O2_2 152.6(3) . . ? 
O1 Zr3 O2_3 80.3(3) . . ? 
O4 Zr3 O2_3 152.8(3) . . ? 
O3 Zr3 O2_3 84.9(3) . . ? 
O2_2 Zr3 O2_3 85.3(3) . . ? 
O1 Zr3 C13 151.2(4) . . ? 
O4 Zr3 C13 124.6(4) . . ? 
O3 Zr3 C13 83.4(4) . . ? 
O2_2 Zr3 C13 120.5(5) . . ? 
O2_3 Zr3 C13 82.1(4) . . ? 
O1 Zr3 C12 149.1(4) . . ? 
O4 Zr3 C12 92.4(4) . . ? 
O3 Zr3 C12 81.3(4) . . ? 
O2_2 Zr3 C12 126.0(4) . . ? 
O2_3 Zr3 C12 113.9(4) . . ? 
C13 Zr3 C12 32.3(5) . . ? 
O1 Zr3 C14 154.5(4) . . ? 
O4 Zr3 C14 128.9(4) . . ? 
O3 Zr3 C14 113.7(5) . . ? 
O2_2 Zr3 C14 88.6(5) . . ? 
O2_3 Zr3 C14 75.9(4) . . ? 
C13 Zr3 C14 32.0(5) . . ? 
C12 Zr3 C14 53.0(5) . . ? 
O1 Zr3 C11 150.9(4) . . ? 
O4 Zr3 C11 77.6(4) . . ? 
O3 Zr3 C11 108.9(4) . . ? 
O2_2 Zr3 C11 97.2(4) . . ? 
O2_3 Zr3 C11 128.7(4) . . ? 
C13 Zr3 C11 52.5(5) . . ? 
C12 Zr3 C11 30.9(5) . . ? 
C14 Zr3 C11 53.1(5) . . ? 
O1 Zr3 C15 156.0(5) . . ? 
O4 Zr3 C15 98.1(4) . . ? 
O3 Zr3 C15 131.1(4) . . ? 
O2_2 Zr3 C15 76.2(5) . . ? 
O2_3 Zr3 C15 103.8(4) . . ? 
C13 Zr3 C15 51.6(6) . . ? 
C12 Zr3 C15 50.9(5) . . ? 
C14 Zr3 C15 31.7(5) . . ? 
C11 Zr3 C15 31.0(5) . . ? 
O1 Zr3 Zr1 36.07(18) . . ? 
O4 Zr3 Zr1 37.9(2) . . ? 
O3 Zr3 Zr1 85.9(2) . . ? 
O2_2 Zr3 Zr1 75.2(2) . . ? 
O2_3 Zr3 Zr1 114.98(19) . . ? 
C13 Zr3 Zr1 158.9(4) . . ? 
C12 Zr3 Zr1 127.9(3) . . ? 
C14 Zr3 Zr1 159.0(4) . . ? 
C11 Zr3 Zr1 115.1(4) . . ? 
C15 Zr3 Zr1 128.8(4) . . ? 
O1 Zr3 Zr2 36.02(19) . . ? 
O4 Zr3 Zr2 86.2(2) . . ? 
O3 Zr3 Zr2 37.12(19) . . ? 
O2_2 Zr3 Zr2 115.5(2) . . ? 
O2_3 Zr3 Zr2 75.61(19) . . ? 
C13 Zr3 Zr2 116.9(4) . . ? 
C12 Zr3 Zr2 118.1(3) . . ? 
C14 Zr3 Zr2 140.6(4) . . ? 
C11 Zr3 Zr2 141.9(4) . . ? 
C15 Zr3 Zr2 168.0(4) . . ? 
Zr1 Zr3 Zr2 60.11(3) . . ? 
O5 Zr4 O6 73.1(3) . . ? 
O5 Zr4 O8 72.7(3) . . ? 
O6 Zr4 O8 92.8(3) . . ? 
O5 Zr4 O1_5 80.7(3) . . ? 
O6 Zr4 O1_5 153.3(3) . . ? 
O8 Zr4 O1_5 84.4(3) . . ? 
O5 Zr4 O2_4 80.2(3) . . ? 
O6 Zr4 O2_4 85.8(3) . . ? 
O8 Zr4 O2_4 152.0(3) . . ? 
O1_5 Zr4 O2_4 84.5(3) . . ? 
O5 Zr4 C18 153.6(4) . . ? 
O6 Zr4 C18 124.4(4) . . ? 
O8 Zr4 C18 121.0(4) . . ? 
O1_5 Zr4 C18 78.6(4) . . ? 
O2_4 Zr4 C18 81.6(4) . . ? 
O5 Zr4 C16 150.6(4) . . ? 
O6 Zr4 C16 100.5(5) . . ? 
O8 Zr4 C16 79.1(5) . . ? 
O1_5 Zr4 C16 105.1(5) . . ? 
O2_4 Zr4 C16 128.7(5) . . ? 
C18 Zr4 C16 52.8(5) . . ? 
O5 Zr4 C17 152.0(4) . . ? 
O6 Zr4 C17 130.3(4) . . ? 
O8 Zr4 C17 89.1(4) . . ? 
O1_5 Zr4 C17 76.4(4) . . ? 
O2_4 Zr4 C17 113.0(4) . . ? 
C18 Zr4 C17 32.1(5) . . ? 
C16 Zr4 C17 31.6(5) . . ? 
O5 Zr4 C20 151.6(4) . . ? 
O6 Zr4 C20 79.2(5) . . ? 
O8 Zr4 C20 103.1(5) . . ? 
O1_5 Zr4 C20 127.4(5) . . ? 
O2_4 Zr4 C20 104.1(5) . . ? 
C18 Zr4 C20 52.6(5) . . ? 
C16 Zr4 C20 31.5(5) . . ? 
C17 Zr4 C20 52.2(6) . . ? 
O5 Zr4 C19 152.1(5) . . ? 
O6 Zr4 C19 91.1(4) . . ? 
O8 Zr4 C19 132.3(5) . . ? 
O1_5 Zr4 C19 110.4(4) . . ? 
O2_4 Zr4 C19 75.7(5) . . ? 
C18 Zr4 C19 33.3(5) . . ? 
C16 Zr4 C19 53.4(6) . . ? 
C17 Zr4 C19 54.0(6) . . ? 
C20 Zr4 C19 31.8(5) . . ? 
O5 Zr4 Zr5 36.08(18) . . ? 
O6 Zr4 Zr5 37.7(2) . . ? 
O8 Zr4 Zr5 86.1(2) . . ? 
O1_5 Zr4 Zr5 115.6(2) . . ? 
O2_4 Zr4 Zr5 75.8(2) . . ? 
C18 Zr4 Zr5 151.5(4) . . ? 
C16 Zr4 Zr5 134.9(4) . . ? 
C17 Zr4 Zr5 166.5(4) . . ? 
C20 Zr4 Zr5 116.9(4) . . ? 
C19 Zr4 Zr5 122.2(4) . . ? 
O5 Zr4 Zr6 35.46(17) . . ? 
O6 Zr4 Zr6 86.5(2) . . ? 
O8 Zr4 Zr6 38.00(19) . . ? 
O1_5 Zr4 Zr6 74.9(2) . . ? 
O2_4 Zr4 Zr6 114.1(2) . . ? 
C18 Zr4 Zr6 147.4(4) . . ? 
C16 Zr4 Zr6 117.1(4) . . ? 
C17 Zr4 Zr6 121.1(4) . . ? 
C20 Zr4 Zr6 138.0(4) . . ? 
C19 Zr4 Zr6 169.7(4) . . ? 
Zr5 Zr4 Zr6 60.07(3) . . ? 
O5 Zr5 O6 72.8(3) . . ? 
O5 Zr5 O7 72.9(3) . . ? 
O6 Zr5 O7 93.7(3) . . ? 
O5 Zr5 O1_4 80.1(3) . . ? 
O6 Zr5 O1_4 84.6(3) . . ? 
O7 Zr5 O1_4 152.1(3) . . ? 
O5 Zr5 O4_2 80.9(3) . . ? 
O6 Zr5 O4_2 152.7(3) . . ? 
O7 Zr5 O4_2 85.4(3) . . ? 
O1_4 Zr5 O4_2 83.7(3) . . ? 
O5 Zr5 C25 150.1(5) . . ? 
O6 Zr5 C25 79.8(5) . . ? 
O7 Zr5 C25 97.6(5) . . ? 
O1_4 Zr5 C25 109.5(5) . . ? 
O4_2 Zr5 C25 127.4(5) . . ? 
O5 Zr5 C23 153.8(5) . . ? 
O6 Zr5 C23 132.0(5) . . ? 
O7 Zr5 C23 94.4(5) . . ? 
O1_4 Zr5 C23 107.4(5) . . ? 
O4_2 Zr5 C23 75.2(5) . . ? 
C25 Zr5 C23 52.3(6) . . ? 
O5 Zr5 C22 154.7(4) . . ? 
O6 Zr5 C22 116.5(5) . . ? 
O7 Zr5 C22 126.8(5) . . ? 
O1_4 Zr5 C22 77.7(5) . . ? 
O4_2 Zr5 C22 84.8(5) . . ? 
C25 Zr5 C22 51.8(6) . . ? 
C23 Zr5 C22 32.7(6) . . ? 
O5 Zr5 C21 152.1(5) . . ? 
O6 Zr5 C21 86.5(5) . . ? 
O7 Zr5 C21 128.4(5) . . ? 
O1_4 Zr5 C21 79.4(5) . . ? 
O4_2 Zr5 C21 115.3(5) . . ? 
C25 Zr5 C21 31.7(5) . . ? 
C23 Zr5 C21 52.5(6) . . ? 
C22 Zr5 C21 30.6(6) . . ? 
O5 Zr5 C24 150.8(5) . . ? 
O6 Zr5 C24 104.3(5) . . ? 
O7 Zr5 C24 78.5(5) . . ? 
O1_4 Zr5 C24 129.0(5) . . ? 
O4_2 Zr5 C24 102.3(5) . . ? 
C25 Zr5 C24 30.3(5) . . ? 
C23 Zr5 C24 32.8(6) . . ? 
C22 Zr5 C24 53.1(6) . . ? 
C21 Zr5 C24 51.9(6) . . ? 
O5 Zr5 Zr4 35.71(18) . . ? 
O6 Zr5 Zr4 37.8(2) . . ? 
O7 Zr5 Zr4 86.6(2) . . ? 
O1_4 Zr5 Zr4 75.0(2) . . ? 
O4_2 Zr5 Zr4 115.0(2) . . ? 
C25 Zr5 Zr4 117.5(5) . . ? 
C23 Zr5 Zr4 169.8(4) . . ? 
C22 Zr5 Zr4 143.7(5) . . ? 
C21 Zr5 Zr4 119.5(5) . . ? 
C24 Zr5 Zr4 138.4(5) . . ? 
O5 Zr5 Zr6 35.62(17) . . ? 
O6 Zr5 Zr6 86.6(2) . . ? 
O7 Zr5 Zr6 37.9(2) . . ? 
O1_4 Zr5 Zr6 114.3(2) . . ? 
O4_2 Zr5 Zr6 75.9(2) . . ? 
C25 Zr5 Zr6 132.5(4) . . ? 
C23 Zr5 Zr6 125.4(4) . . ? 
C22 Zr5 Zr6 155.6(5) . . ? 
C21 Zr5 Zr6 164.0(4) . . ? 
C24 Zr5 Zr6 116.4(4) . . ? 
Zr4 Zr5 Zr6 60.06(3) . . ? 
O5 Zr6 O7 73.2(3) . . ? 
O5 Zr6 O8 72.6(3) . . ? 
O7 Zr6 O8 92.6(3) . . ? 
O5 Zr6 O3_2 80.7(3) . . ? 
O7 Zr6 O3_2 83.9(3) . . ? 
O8 Zr6 O3_2 153.0(3) . . ? 
O5 Zr6 O2_5 80.7(3) . . ? 
O7 Zr6 O2_5 153.0(3) . . ? 
O8 Zr6 O2_5 86.1(3) . . ? 
O3_2 Zr6 O2_5 85.1(3) . . ? 
O5 Zr6 C26 154.5(5) . . ? 
O7 Zr6 C26 121.7(5) . . ? 
O8 Zr6 C26 122.9(5) . . ? 
O3_2 Zr6 C26 80.6(5) . . ? 
O2_5 Zr6 C26 80.5(5) . . ? 
O5 Zr6 C30 152.9(4) . . ? 
O7 Zr6 C30 130.8(5) . . ? 
O8 Zr6 C30 91.5(5) . . ? 
O3_2 Zr6 C30 111.1(5) . . ? 
O2_5 Zr6 C30 76.2(4) . . ? 
C26 Zr6 C30 31.5(5) . . ? 
O5 Zr6 C29 150.3(5) . . ? 
O7 Zr6 C29 101.2(5) . . ? 
O8 Zr6 C29 78.7(5) . . ? 
O3_2 Zr6 C29 128.3(5) . . ? 
O2_5 Zr6 C29 105.0(5) . . ? 
C26 Zr6 C29 52.8(6) . . ? 
C30 Zr6 C29 32.5(5) . . ? 
O5 Zr6 C27 152.9(5) . . ? 
O7 Zr6 C27 90.4(5) . . ? 
O8 Zr6 C27 130.9(5) . . ? 
O3_2 Zr6 C27 76.1(5) . . ? 
O2_5 Zr6 C27 110.8(5) . . ? 
C26 Zr6 C27 31.3(5) . . ? 
C30 Zr6 C27 52.3(6) . . ? 
C29 Zr6 C27 52.7(6) . . ? 
O5 Zr6 C28 150.9(5) . . ? 
O7 Zr6 C28 78.7(5) . . ? 
O8 Zr6 C28 101.8(5) . . ? 
O3_2 Zr6 C28 103.7(5) . . ? 
O2_5 Zr6 C28 128.0(5) . . ? 
C26 Zr6 C28 51.9(6) . . ? 
C30 Zr6 C28 52.5(6) . . ? 
C29 Zr6 C28 31.8(5) . . ? 
C27 Zr6 C28 31.5(5) . . ? 
O5 Zr6 Zr4 35.40(18) . . ? 
O7 Zr6 Zr4 86.4(2) . . ? 
O8 Zr6 Zr4 38.0(2) . . ? 
O3_2 Zr6 Zr4 115.0(2) . . ? 
O2_5 Zr6 Zr4 76.0(2) . . ? 
C26 Zr6 Zr4 150.2(4) . . ? 
C30 Zr6 Zr4 122.9(4) . . ? 
C29 Zr6 Zr4 116.7(4) . . ? 
C27 Zr6 Zr4 168.1(4) . . ? 
C28 Zr6 Zr4 136.7(4) . . ? 
O5 Zr6 Zr5 35.93(18) . . ? 
O7 Zr6 Zr5 37.9(2) . . ? 
O8 Zr6 Zr5 85.9(2) . . ? 
O3_2 Zr6 Zr5 74.9(2) . . ? 
O2_5 Zr6 Zr5 115.2(2) . . ? 
C26 Zr6 Zr5 149.2(4) . . ? 
C30 Zr6 Zr5 168.0(4) . . ? 
C29 Zr6 Zr5 135.7(4) . . ? 
C27 Zr6 Zr5 122.2(4) . . ? 
C28 Zr6 Zr5 116.6(4) . . ? 
Zr4 Zr6 Zr5 59.86(3) . . ? 
O9 Zr7 O10 73.2(3) . . ? 
O9 Zr7 O12 72.4(3) . . ? 
O10 Zr7 O12 93.9(3) . . ? 
O9 Zr7 O3_4 80.4(3) . . ? 
O10 Zr7 O3_4 152.5(3) . . ? 
O12 Zr7 O3_4 85.0(3) . . ? 
O9 Zr7 O2_6 81.0(3) . . ? 
O10 Zr7 O2_6 85.4(3) . . ? 
O12 Zr7 O2_6 152.3(3) . . ? 
O3_4 Zr7 O2_6 83.2(3) . . ? 
O9 Zr7 C33 154.0(5) . . ? 
O10 Zr7 C33 91.9(5) . . ? 
O12 Zr7 C33 131.1(5) . . ? 
O3_4 Zr7 C33 109.4(5) . . ? 
O2_6 Zr7 C33 76.6(5) . . ? 
O9 Zr7 C32 156.2(4) . . ? 
O10 Zr7 C32 123.6(5) . . ? 
O12 Zr7 C32 118.7(5) . . ? 
O3_4 Zr7 C32 79.8(4) . . ? 
O2_6 Zr7 C32 83.6(5) . . ? 
C33 Zr7 C32 31.8(5) . . ? 
O9 Zr7 C35 149.7(4) . . ? 
O10 Zr7 C35 97.2(5) . . ? 
O12 Zr7 C35 79.9(4) . . ? 
O3_4 Zr7 C35 109.5(5) . . ? 
O2_6 Zr7 C35 127.7(4) . . ? 
C33 Zr7 C35 51.2(6) . . ? 
C32 Zr7 C35 51.7(6) . . ? 
O9 Zr7 C34 150.1(4) . . ? 
O10 Zr7 C34 77.4(4) . . ? 
O12 Zr7 C34 105.0(5) . . ? 
O3_4 Zr7 C34 129.5(4) . . ? 
O2_6 Zr7 C34 101.9(5) . . ? 
C33 Zr7 C34 30.5(5) . . ? 
C32 Zr7 C34 51.6(6) . . ? 
C35 Zr7 C34 31.2(5) . . ? 
O9 Zr7 C31 152.4(4) . . ? 
O10 Zr7 C31 128.1(5) . . ? 
O12 Zr7 C31 87.3(5) . . ? 
O3_4 Zr7 C31 79.3(5) . . ? 
O2_6 Zr7 C31 114.8(5) . . ? 
C33 Zr7 C31 52.6(6) . . ? 
C32 Zr7 C31 31.7(6) . . ? 
C35 Zr7 C31 32.0(5) . . ? 
C34 Zr7 C31 52.6(6) . . ? 
O9 Zr7 Zr8 35.73(18) . . ? 
O10 Zr7 Zr8 38.19(18) . . ? 
O12 Zr7 Zr8 86.7(2) . . ? 
O3_4 Zr7 Zr8 114.45(19) . . ? 
O2_6 Zr7 Zr8 75.68(18) . . ? 
C33 Zr7 Zr8 123.8(5) . . ? 
C32 Zr7 Zr8 152.7(5) . . ? 
C35 Zr7 Zr8 132.4(4) . . ? 
C34 Zr7 Zr8 115.5(4) . . ? 
C31 Zr7 Zr8 164.4(4) . . ? 
O9 Zr7 Zr9 35.28(18) . . ? 
O10 Zr7 Zr9 86.69(18) . . ? 
O12 Zr7 Zr9 37.75(19) . . ? 
O3_4 Zr7 Zr9 75.66(19) . . ? 
O2_6 Zr7 Zr9 114.71(19) . . ? 
C33 Zr7 Zr9 168.5(4) . . ? 
C32 Zr7 Zr9 146.9(5) . . ? 
C35 Zr7 Zr9 117.5(4) . . ? 
C34 Zr7 Zr9 138.6(4) . . ? 
C31 Zr7 Zr9 120.3(4) . . ? 
Zr8 Zr7 Zr9 59.96(3) . . ? 
O9 Zr8 O11 72.5(3) . . ? 
O9 Zr8 O10 72.7(3) . . ? 
O11 Zr8 O10 93.3(3) . . ? 
O9 Zr8 O1_6 80.2(3) . . ? 
O11 Zr8 O1_6 151.9(3) . . ? 
O10 Zr8 O1_6 84.6(3) . . ? 
O9 Zr8 O4_1 81.1(3) . . ? 
O11 Zr8 O4_1 84.6(3) . . ? 
O10 Zr8 O4_1 153.0(3) . . ? 
O1_6 Zr8 O4_1 84.9(3) . . ? 
O9 Zr8 C40 153.7(4) . . ? 
O11 Zr8 C40 118.4(4) . . ? 
O10 Zr8 C40 126.7(4) . . ? 
O1_6 Zr8 C40 84.1(4) . . ? 
O4_1 Zr8 C40 76.7(4) . . ? 
O9 Zr8 C39 151.7(4) . . ? 
O11 Zr8 C39 87.3(4) . . ? 
O10 Zr8 C39 129.3(4) . . ? 
O1_6 Zr8 C39 115.6(4) . . ? 
O4_1 Zr8 C39 77.5(4) . . ? 
C40 Zr8 C39 31.7(4) . . ? 
O9 Zr8 C36 153.1(3) . . ? 
O11 Zr8 C36 133.0(4) . . ? 
O10 Zr8 C36 94.5(4) . . ? 
O1_6 Zr8 C36 75.0(4) . . ? 
O4_1 Zr8 C36 106.6(4) . . ? 
C40 Zr8 C36 32.4(4) . . ? 
C39 Zr8 C36 53.2(4) . . ? 
O9 Zr8 C38 150.1(4) . . ? 
O11 Zr8 C38 79.9(4) . . ? 
O10 Zr8 C38 98.0(4) . . ? 
O1_6 Zr8 C38 128.1(4) . . ? 
O4_1 Zr8 C38 108.0(4) . . ? 
C40 Zr8 C38 53.1(5) . . ? 
C39 Zr8 C38 32.4(4) . . ? 
C36 Zr8 C38 53.1(5) . . ? 
O9 Zr8 C37 151.3(4) . . ? 
O11 Zr8 C37 105.6(4) . . ? 
O10 Zr8 C37 78.9(4) . . ? 
O1_6 Zr8 C37 101.5(4) . . ? 
O4_1 Zr8 C37 127.6(4) . . ? 
C40 Zr8 C37 52.9(5) . . ? 
C39 Zr8 C37 52.6(5) . . ? 
C36 Zr8 C37 32.2(4) . . ? 
C38 Zr8 C37 31.3(4) . . ? 
O9 Zr8 Zr7 35.62(18) . . ? 
O11 Zr8 Zr7 86.4(2) . . ? 
O10 Zr8 Zr7 37.85(18) . . ? 
O1_6 Zr8 Zr7 74.83(19) . . ? 
O4_1 Zr8 Zr7 115.2(2) . . ? 
C40 Zr8 Zr7 154.2(3) . . ? 
C39 Zr8 Zr7 165.1(3) . . ? 
C36 Zr8 Zr7 124.9(3) . . ? 
C38 Zr8 Zr7 132.9(3) . . ? 
C37 Zr8 Zr7 116.6(3) . . ? 
O9 Zr8 Zr9 35.56(17) . . ? 
O11 Zr8 Zr9 37.7(2) . . ? 
O10 Zr8 Zr9 86.68(19) . . ? 
O1_6 Zr8 Zr9 114.2(2) . . ? 
O4_1 Zr8 Zr9 75.18(19) . . ? 
C40 Zr8 Zr9 144.5(3) . . ? 
C39 Zr8 Zr9 119.6(3) . . ? 
C36 Zr8 Zr9 170.7(3) . . ? 
C38 Zr8 Zr9 117.6(4) . . ? 
C37 Zr8 Zr9 140.0(4) . . ? 
Zr7 Zr8 Zr9 60.24(3) . . ? 
O9 Zr9 O11 72.7(3) . . ? 
O9 Zr9 O12 72.5(3) . . ? 
O11 Zr9 O12 93.5(3) . . ? 
O9 Zr9 O4_4 79.6(3) . . ? 
O11 Zr9 O4_4 151.7(3) . . ? 
O12 Zr9 O4_4 84.0(3) . . ? 
O9 Zr9 O3_1 81.2(3) . . ? 
O11 Zr9 O3_1 85.0(3) . . ? 
O12 Zr9 O3_1 152.8(3) . . ? 
O4_4 Zr9 O3_1 84.7(3) . . ? 
O9 Zr9 C44 154.1(3) . . ? 
O11 Zr9 C44 119.2(4) . . ? 
O12 Zr9 C44 125.7(4) . . ? 
O4_4 Zr9 C44 83.9(4) . . ? 
O3_1 Zr9 C44 77.4(3) . . ? 
O9 Zr9 C43 151.5(4) . . ? 
O11 Zr9 C43 87.8(4) . . ? 
O12 Zr9 C43 130.7(3) . . ? 
O4_4 Zr9 C43 115.1(4) . . ? 
O3_1 Zr9 C43 76.5(3) . . ? 
C44 Zr9 C43 31.7(4) . . ? 
O9 Zr9 C41 151.1(3) . . ? 
O11 Zr9 C41 105.2(4) . . ? 
O12 Zr9 C41 78.9(3) . . ? 
O4_4 Zr9 C41 102.0(4) . . ? 
O3_1 Zr9 C41 127.7(3) . . ? 
C44 Zr9 C41 52.5(4) . . ? 
C43 Zr9 C41 53.5(4) . . ? 
O9 Zr9 C42 150.4(4) . . ? 
O11 Zr9 C42 79.5(4) . . ? 
O12 Zr9 C42 99.7(3) . . ? 
O4_4 Zr9 C42 128.8(4) . . ? 
O3_1 Zr9 C42 106.6(3) . . ? 
C44 Zr9 C42 52.4(4) . . ? 
C43 Zr9 C42 32.2(4) . . ? 
C41 Zr9 C42 32.4(4) . . ? 
O9 Zr9 C45 153.7(4) . . ? 
O11 Zr9 C45 132.0(4) . . ? 
O12 Zr9 C45 94.5(4) . . ? 
O4_4 Zr9 C45 76.3(4) . . ? 
O3_1 Zr9 C45 106.7(3) . . ? 
C44 Zr9 C45 31.2(4) . . ? 
C43 Zr9 C45 52.6(5) . . ? 
C41 Zr9 C45 31.8(4) . . ? 
C42 Zr9 C45 52.6(4) . . ? 
O9 Zr9 Zr8 35.62(18) . . ? 
O11 Zr9 Zr8 37.93(19) . . ? 
O12 Zr9 Zr8 86.7(2) . . ? 
O4_4 Zr9 Zr8 113.77(19) . . ? 
O3_1 Zr9 Zr8 75.44(19) . . ? 
C44 Zr9 Zr8 145.7(3) . . ? 
C43 Zr9 Zr8 119.9(3) . . ? 
C41 Zr9 Zr8 139.7(3) . . ? 
C42 Zr9 Zr8 117.4(3) . . ? 
C45 Zr9 Zr8 170.0(3) . . ? 
O9 Zr9 Zr7 35.24(18) . . ? 
O11 Zr9 Zr7 86.11(19) . . ? 
O12 Zr9 Zr7 37.9(2) . . ? 
O4_4 Zr9 Zr7 74.6(2) . . ? 
O3_1 Zr9 Zr7 114.99(18) . . ? 
C44 Zr9 Zr7 153.5(3) . . ? 
C43 Zr9 Zr7 166.4(3) . . ? 
C41 Zr9 Zr7 116.8(3) . . ? 
C42 Zr9 Zr7 134.3(3) . . ? 
C45 Zr9 Zr7 125.6(3) . . ? 
Zr8 Zr9 Zr7 59.80(3) . . ? 
O13 Zr10 O16 73.3(3) . . ? 
O13 Zr10 O14 73.4(3) . . ? 
O16 Zr10 O14 92.7(3) . . ? 
O13 Zr10 O4_5 80.4(3) . . ? 
O16 Zr10 O4_5 153.3(3) . . ? 
O14 Zr10 O4_5 83.9(3) . . ? 
O13 Zr10 O4_6 80.8(2) . . ? 
O16 Zr10 O4_6 85.7(3) . . ? 
O14 Zr10 O4_6 153.5(3) . . ? 
O4_5 Zr10 O4_6 85.7(3) . . ? 
O13 Zr10 C49 151.7(4) . . ? 
O16 Zr10 C49 127.0(4) . . ? 
O14 Zr10 C49 85.0(4) . . ? 
O4_5 Zr10 C49 79.2(4) . . ? 
O4_6 Zr10 C49 116.9(4) . . ? 
O13 Zr10 C50 148.6(4) . . ? 
O16 Zr10 C50 96.2(4) . . ? 
O14 Zr10 C50 77.7(4) . . ? 
O4_5 Zr10 C50 108.8(4) . . ? 
O4_6 Zr10 C50 128.8(4) . . ? 
C49 Zr10 C50 31.6(4) . . ? 
O13 Zr10 C48 154.6(4) . . ? 
O16 Zr10 C48 126.3(4) . . ? 
O14 Zr10 C48 116.8(4) . . ? 
O4_5 Zr10 C48 77.9(4) . . ? 
O4_6 Zr10 C48 84.6(4) . . ? 
C49 Zr10 C48 32.4(4) . . ? 
C50 Zr10 C48 53.5(5) . . ? 
O13 Zr10 C46 151.7(4) . . ? 
O16 Zr10 C46 78.6(4) . . ? 
O14 Zr10 C46 105.1(4) . . ? 
O4_5 Zr10 C46 127.9(4) . . ? 
O4_6 Zr10 C46 100.5(3) . . ? 
C49 Zr10 C46 51.6(5) . . ? 
C50 Zr10 C46 32.1(4) . . ? 
C48 Zr10 C46 51.9(4) . . ? 
O13 Zr10 C47 154.7(3) . . ? 
O16 Zr10 C47 95.1(4) . . ? 
O14 Zr10 C47 130.5(3) . . ? 
O4_5 Zr10 C47 107.2(4) . . ? 
O4_6 Zr10 C47 75.9(3) . . ? 
C49 Zr10 C47 52.2(4) . . ? 
C50 Zr10 C47 52.9(4) . . ? 
C48 Zr10 C47 31.4(4) . . ? 
C46 Zr10 C47 30.9(4) . . ? 
O13 Zr10 Zr12 36.21(18) . . ? 
O16 Zr10 Zr12 37.90(18) . . ? 
O14 Zr10 Zr12 86.9(2) . . ? 
O4_5 Zr10 Zr12 115.40(19) . . ? 
O4_6 Zr10 Zr12 75.67(19) . . ? 
C49 Zr10 Zr12 162.4(3) . . ? 
C50 Zr10 Zr12 131.1(4) . . ? 
C48 Zr10 Zr12 154.8(3) . . ? 
C46 Zr10 Zr12 116.3(3) . . ? 
C47 Zr10 Zr12 125.9(3) . . ? 
O13 Zr10 Zr11 36.01(17) . . ? 
O16 Zr10 Zr11 85.98(19) . . ? 
O14 Zr10 Zr11 38.03(19) . . ? 
O4_5 Zr10 Zr11 75.1(2) . . ? 
O4_6 Zr10 Zr11 115.55(18) . . ? 
C49 Zr10 Zr11 118.6(3) . . ? 
C50 Zr10 Zr11 115.7(3) . . ? 
C48 Zr10 Zr11 144.5(3) . . ? 
C46 Zr10 Zr11 139.5(3) . . ? 
C47 Zr10 Zr11 168.5(3) . . ? 
Zr12 Zr10 Zr11 60.23(3) . . ? 
O13 Zr11 O15 73.3(3) . . ? 
O13 Zr11 O14 73.8(3) . . ? 
O15 Zr11 O14 92.7(3) . . ? 
O13 Zr11 O4_3 79.4(3) . . ? 
O15 Zr11 O4_3 86.3(3) . . ? 
O14 Zr11 O4_3 152.2(3) . . ? 
O13 Zr11 O3_5 80.5(3) . . ? 
O15 Zr11 O3_5 153.3(3) . . ? 
O14 Zr11 O3_5 84.7(3) . . ? 
O4_3 Zr11 O3_5 83.9(3) . . ? 
O13 Zr11 C51 152.6(5) . . ? 
O15 Zr11 C51 124.0(5) . . ? 
O14 Zr11 C51 83.6(4) . . ? 
O4_3 Zr11 C51 119.6(4) . . ? 
O3_5 Zr11 C51 82.2(5) . . ? 
O13 Zr11 C52 154.8(5) . . ? 
O15 Zr11 C52 127.2(6) . . ? 
O14 Zr11 C52 114.8(5) . . ? 
O4_3 Zr11 C52 87.0(4) . . ? 
O3_5 Zr11 C52 77.0(5) . . ? 
C51 Zr11 C52 32.6(5) . . ? 
O13 Zr11 C55 150.0(4) . . ? 
O15 Zr11 C55 92.4(5) . . ? 
O14 Zr11 C55 80.8(4) . . ? 
O4_3 Zr11 C55 126.9(4) . . ? 
O3_5 Zr11 C55 113.3(5) . . ? 
C51 Zr11 C55 31.7(5) . . ? 
C52 Zr11 C55 52.9(6) . . ? 
O13 Zr11 C53 154.6(4) . . ? 
O15 Zr11 C53 96.0(5) . . ? 
O14 Zr11 C53 130.7(4) . . ? 
O4_3 Zr11 C53 76.9(4) . . ? 
O3_5 Zr11 C53 105.8(6) . . ? 
C51 Zr11 C53 51.8(6) . . ? 
C52 Zr11 C53 31.9(6) . . ? 
C55 Zr11 C53 50.4(5) . . ? 
O13 Zr11 C54 150.3(5) . . ? 
O15 Zr11 C54 77.1(5) . . ? 
O14 Zr11 C54 108.0(5) . . ? 
O4_3 Zr11 C54 98.8(5) . . ? 
O3_5 Zr11 C54 129.0(5) . . ? 
C51 Zr11 C54 52.1(6) . . ? 
C52 Zr11 C54 52.5(7) . . ? 
C55 Zr11 C54 30.9(5) . . ? 
C53 Zr11 C54 30.0(5) . . ? 
O13 Zr11 Zr10 36.34(18) . . ? 
O15 Zr11 Zr10 86.0(2) . . ? 
O14 Zr11 Zr10 38.08(19) . . ? 
O4_3 Zr11 Zr10 114.30(19) . . ? 
O3_5 Zr11 Zr10 75.6(2) . . ? 
C51 Zr11 Zr10 118.2(4) . . ? 
C52 Zr11 Zr10 142.8(5) . . ? 
C55 Zr11 Zr10 118.5(4) . . ? 
C53 Zr11 Zr10 168.7(4) . . ? 
C54 Zr11 Zr10 141.7(4) . . ? 
O13 Zr11 Zr12 35.69(18) . . ? 
O15 Zr11 Zr12 38.3(2) . . ? 
O14 Zr11 Zr12 86.5(2) . . ? 
O4_3 Zr11 Zr12 75.64(19) . . ? 
O3_5 Zr11 Zr12 115.1(2) . . ? 
C51 Zr11 Zr12 159.2(4) . . ? 
C52 Zr11 Zr12 157.1(5) . . ? 
C55 Zr11 Zr12 128.4(4) . . ? 
C53 Zr11 Zr12 127.1(5) . . ? 
C54 Zr11 Zr12 114.9(5) . . ? 
Zr10 Zr11 Zr12 59.75(3) . . ? 
O13 Zr12 O16 73.6(3) . . ? 
O13 Zr12 O15 72.8(3) . . ? 
O16 Zr12 O15 91.6(3) . . ? 
O13 Zr12 O3_6 80.4(3) . . ? 
O16 Zr12 O3_6 85.3(3) . . ? 
O15 Zr12 O3_6 152.8(3) . . ? 
O13 Zr12 O3_3 78.8(3) . . ? 
O16 Zr12 O3_3 151.9(3) . . ? 
O15 Zr12 O3_3 85.0(3) . . ? 
O3_6 Zr12 O3_3 85.2(3) . . ? 
O13 Zr12 C58 151.0(4) . . ? 
O16 Zr12 C58 87.7(4) . . ? 
O15 Zr12 C58 86.1(4) . . ? 
O3_6 Zr12 C58 120.7(5) . . ? 
O3_3 Zr12 C58 119.7(4) . . ? 
O13 Zr12 C59 151.9(4) . . ? 
O16 Zr12 C59 79.6(4) . . ? 
O15 Zr12 C59 116.7(5) . . ? 
O3_6 Zr12 C59 89.4(5) . . ? 
O3_3 Zr12 C59 126.6(4) . . ? 
C58 Zr12 C59 31.7(5) . . ? 
O13 Zr12 C57 152.0(4) . . ? 
O16 Zr12 C57 119.3(4) . . ? 
O15 Zr12 C57 81.7(5) . . ? 
O3_6 Zr12 C57 123.2(5) . . ? 
O3_3 Zr12 C57 87.8(4) . . ? 
C58 Zr12 C57 31.9(5) . . ? 
C59 Zr12 C57 52.4(5) . . ? 
O13 Zr12 C60 154.2(4) . . ? 
O16 Zr12 C60 104.6(5) . . ? 
O15 Zr12 C60 132.8(4) . . ? 
O3_6 Zr12 C60 73.8(4) . . ? 
O3_3 Zr12 C60 98.0(5) . . ? 
C58 Zr12 C60 51.5(5) . . ? 
C59 Zr12 C60 30.9(5) . . ? 
C57 Zr12 C60 51.6(6) . . ? 
O13 Zr12 C56 155.0(4) . . ? 
O16 Zr12 C56 130.5(4) . . ? 
O15 Zr12 C56 108.7(5) . . ? 
O3_6 Zr12 C56 93.6(5) . . ? 
O3_3 Zr12 C56 76.5(4) . . ? 
C58 Zr12 C56 51.0(5) . . ? 
C59 Zr12 C56 50.9(5) . . ? 
C57 Zr12 C56 30.6(5) . . ? 
C60 Zr12 C56 30.6(5) . . ? 
O13 Zr12 Zr10 36.55(17) . . ? 
O16 Zr12 Zr10 37.82(19) . . ? 
O15 Zr12 Zr10 85.9(2) . . ? 
O3_6 Zr12 Zr10 75.13(19) . . ? 
O3_3 Zr12 Zr10 114.1(2) . . ? 
C58 Zr12 Zr10 124.5(4) . . ? 
C59 Zr12 Zr10 115.5(4) . . ? 
C57 Zr12 Zr10 153.7(4) . . ? 
C60 Zr12 Zr10 132.6(4) . . ? 
C56 Zr12 Zr10 163.2(4) . . ? 
O13 Zr12 Zr11 35.69(17) . . ? 
O16 Zr12 Zr11 85.7(2) . . ? 
O15 Zr12 Zr11 37.8(2) . . ? 
O3_6 Zr12 Zr11 115.0(2) . . ? 
O3_3 Zr12 Zr11 74.5(2) . . ? 
C58 Zr12 Zr11 123.0(4) . . ? 
C59 Zr12 Zr11 150.4(4) . . ? 
C57 Zr12 Zr11 117.0(4) . . ? 
C60 Zr12 Zr11 167.3(4) . . ? 
C56 Zr12 Zr11 136.8(4) . . ? 
Zr10 Zr12 Zr11 60.02(3) . . ? 
Zr1 O1 Zr3 107.7(3) . . ? 
Zr1 O1 Zr2 108.2(3) . . ? 
Zr3 O1 Zr2 108.1(3) . . ? 
Zr2 O2 Zr1 103.8(3) . . ? 
Zr2 O2 H2O 128.1 . . ? 
Zr1 O2 H2O 128.1 . . ? 
Zr2 O3 Zr3 105.2(3) . . ? 
Zr2 O3 H3O 127.4 . . ? 
Zr3 O3 H3O 127.4 . . ? 
Zr3 O4 Zr1 104.4(3) . . ? 
Zr3 O4 H4O 127.8 . . ? 
Zr1 O4 H4O 127.8 . . ? 
Zr4 O5 Zr6 109.1(3) . . ? 
Zr4 O5 Zr5 108.2(3) . . ? 
Zr6 O5 Zr5 108.4(3) . . ? 
Zr5 O6 Zr4 104.5(3) . . ? 
Zr5 O6 H6O 127.7 . . ? 
Zr4 O6 H6O 127.7 . . ? 
Zr5 O7 Zr6 104.2(3) . . ? 
Zr5 O7 H7O 127.9 . . ? 
Zr6 O7 H7O 127.9 . . ? 
Zr4 O8 Zr6 104.0(3) . . ? 
Zr4 O8 H8O 128.0 . . ? 
Zr6 O8 H8O 128.0 . . ? 
Zr7 O9 Zr9 109.5(3) . . ? 
Zr7 O9 Zr8 108.7(3) . . ? 
Zr9 O9 Zr8 108.8(3) . . ? 
Zr7 O10 Zr8 104.0(3) . . ? 
Zr7 O10 H10O 128.0 . . ? 
Zr8 O10 H10O 128.0 . . ? 
Zr9 O11 Zr8 104.3(3) . . ? 
Zr9 O11 H11O 127.8 . . ? 
Zr8 O11 H11O 127.8 . . ? 
Zr9 O12 Zr7 104.3(3) . . ? 
Zr9 O12 H12O 127.8 . . ? 
Zr7 O12 H12O 127.8 . . ? 
Zr12 O13 Zr11 108.6(3) . . ? 
Zr12 O13 Zr10 107.2(3) . . ? 
Zr11 O13 Zr10 107.6(3) . . ? 
Zr11 O14 Zr10 103.9(3) . . ? 
Zr11 O14 H14O 128.1 . . ? 
Zr10 O14 H14O 128.1 . . ? 
Zr11 O15 Zr12 104.0(3) . . ? 
Zr11 O15 H15O 128.0 . . ? 
Zr12 O15 H15O 128.0 . . ? 
Zr10 O16 Zr12 104.3(3) . . ? 
Zr10 O16 H16O 127.9 . . ? 
Zr12 O16 H16O 127.9 . . ? 
C5 C1 C2 107.1(16) . . ? 
C5 C1 Zr1 73.9(8) . . ? 
C2 C1 Zr1 72.5(8) . . ? 
C5 C1 H1 126.4 . . ? 
C2 C1 H1 126.4 . . ? 
Zr1 C1 H1 119.1 . . ? 
C3 C2 C1 109.0(16) . . ? 
C3 C2 Zr1 74.5(8) . . ? 
C1 C2 Zr1 75.9(8) . . ? 
C3 C2 H2 125.5 . . ? 
C1 C2 H2 125.5 . . ? 
Zr1 C2 H2 116.1 . . ? 
C2 C3 C4 110.0(15) . . ? 
C2 C3 Zr1 73.6(8) . . ? 
C4 C3 Zr1 75.4(8) . . ? 
C2 C3 H3 125.0 . . ? 
C4 C3 H3 125.0 . . ? 
Zr1 C3 H3 117.8 . . ? 
C3 C4 C5 103.9(16) . . ? 
C3 C4 Zr1 73.3(8) . . ? 
C5 C4 Zr1 72.8(8) . . ? 
C3 C4 H4 128.1 . . ? 
C5 C4 H4 128.1 . . ? 
Zr1 C4 H4 118.2 . . ? 
C1 C5 C4 110.0(15) . . ? 
C1 C5 Zr1 75.4(8) . . ? 
C4 C5 Zr1 73.8(7) . . ? 
C1 C5 H5 125.0 . . ? 
C4 C5 H5 125.0 . . ? 
Zr1 C5 H5 117.6 . . ? 
C7 C6 C10 106.4(15) . . ? 
C7 C6 Zr2 73.2(8) . . ? 
C10 C6 Zr2 73.2(8) . . ? 
C7 C6 H6 126.8 . . ? 
C10 C6 H6 126.8 . . ? 
Zr2 C6 H6 118.8 . . ? 
C8 C7 C6 106.3(15) . . ? 
C8 C7 Zr2 73.8(9) . . ? 
C6 C7 Zr2 75.1(8) . . ? 
C8 C7 H7 126.9 . . ? 
C6 C7 H7 126.9 . . ? 
Zr2 C7 H7 116.5 . . ? 
C7 C8 C9 109.5(16) . . ? 
C7 C8 Zr2 74.4(9) . . ? 
C9 C8 Zr2 74.0(9) . . ? 
C7 C8 H8 125.2 . . ? 
C9 C8 H8 125.2 . . ? 
Zr2 C8 H8 118.1 . . ? 
C10 C9 C8 106.0(16) . . ? 
C10 C9 Zr2 75.3(9) . . ? 
C8 C9 Zr2 73.3(9) . . ? 
C10 C9 H9 127.0 . . ? 
C8 C9 H9 127.0 . . ? 
Zr2 C9 H9 116.7 . . ? 
C9 C10 C6 111.7(16) . . ? 
C9 C10 Zr2 74.9(9) . . ? 
C6 C10 Zr2 74.6(8) . . ? 
C9 C10 H10 124.1 . . ? 
C6 C10 H10 124.1 . . ? 
Zr2 C10 H10 118.0 . . ? 
C12 C11 C15 106.8(15) . . ? 
C12 C11 Zr3 73.1(8) . . ? 
C15 C11 Zr3 75.0(8) . . ? 
C12 C11 H11 126.6 . . ? 
C15 C11 H11 126.6 . . ? 
Zr3 C11 H11 117.5 . . ? 
C11 C12 C13 109.5(15) . . ? 
C11 C12 Zr3 76.0(8) . . ? 
C13 C12 Zr3 74.0(8) . . ? 
C11 C12 H12 125.3 . . ? 
C13 C12 H12 125.3 . . ? 
Zr3 C12 H12 116.6 . . ? 
C14 C13 C12 107.6(15) . . ? 
C14 C13 Zr3 74.4(8) . . ? 
C12 C13 Zr3 73.8(8) . . ? 
C14 C13 H13 126.2 . . ? 
C12 C13 H13 126.2 . . ? 
Zr3 C13 H13 117.7 . . ? 
C13 C14 C15 105.3(14) . . ? 
C13 C14 Zr3 73.6(8) . . ? 
C15 C14 Zr3 75.5(8) . . ? 
C13 C14 H14 127.3 . . ? 
C15 C14 H14 127.3 . . ? 
Zr3 C14 H14 116.0 . . ? 
C11 C15 C14 110.7(16) . . ? 
C11 C15 Zr3 74.0(8) . . ? 
C14 C15 Zr3 72.7(8) . . ? 
C11 C15 H15 124.7 . . ? 
C14 C15 H15 124.7 . . ? 
Zr3 C15 H15 120.2 . . ? 
C20 C16 C17 108.1(16) . . ? 
C20 C16 Zr4 74.5(9) . . ? 
C17 C16 Zr4 74.1(8) . . ? 
C20 C16 H16 125.9 . . ? 
C17 C16 H16 125.9 . . ? 
Zr4 C16 H16 117.4 . . ? 
C16 C17 C18 108.3(16) . . ? 
C16 C17 Zr4 74.3(9) . . ? 
C18 C17 Zr4 73.7(8) . . ? 
C16 C17 H17 125.9 . . ? 
C18 C17 H17 125.9 . . ? 
Zr4 C17 H17 118.1 . . ? 
C17 C18 C19 108.1(15) . . ? 
C17 C18 Zr4 74.2(8) . . ? 
C19 C18 Zr4 74.0(8) . . ? 
C17 C18 H18 126.0 . . ? 
C19 C18 H18 126.0 . . ? 
Zr4 C18 H18 117.8 . . ? 
C20 C19 C18 104.4(16) . . ? 
C20 C19 Zr4 74.1(8) . . ? 
C18 C19 Zr4 72.8(8) . . ? 
C20 C19 H19 127.8 . . ? 
C18 C19 H19 127.8 . . ? 
Zr4 C19 H19 117.7 . . ? 
C16 C20 C19 111.0(16) . . ? 
C16 C20 Zr4 74.0(8) . . ? 
C19 C20 Zr4 74.1(8) . . ? 
C16 C20 H20 124.5 . . ? 
C19 C20 H20 124.5 . . ? 
Zr4 C20 H20 119.0 . . ? 
C22 C21 C25 107.8(18) . . ? 
C22 C21 Zr5 74.2(10) . . ? 
C25 C21 Zr5 72.6(9) . . ? 
C22 C21 H21 126.1 . . ? 
C25 C21 H21 126.1 . . ? 
Zr5 C21 H21 119.1 . . ? 
C21 C22 C23 108.3(18) . . ? 
C21 C22 Zr5 75.2(10) . . ? 
C23 C22 Zr5 73.0(9) . . ? 
C21 C22 H22 125.8 . . ? 
C23 C22 H22 125.8 . . ? 
Zr5 C22 H22 117.9 . . ? 
C24 C23 C22 105.3(18) . . ? 
C24 C23 Zr5 74.4(10) . . ? 
C22 C23 Zr5 74.3(10) . . ? 
C24 C23 H23 127.3 . . ? 
C22 C23 H23 127.3 . . ? 
Zr5 C23 H23 116.4 . . ? 
C25 C24 C23 107.2(18) . . ? 
C25 C24 Zr5 73.4(10) . . ? 
C23 C24 Zr5 72.7(9) . . ? 
C25 C24 H24 126.4 . . ? 
C23 C24 H24 126.4 . . ? 
Zr5 C24 H24 119.4 . . ? 
C24 C25 C21 111.1(19) . . ? 
C24 C25 Zr5 76.3(10) . . ? 
C21 C25 Zr5 75.8(9) . . ? 
C24 C25 H25 124.4 . . ? 
C21 C25 H25 124.4 . . ? 
Zr5 C25 H25 115.3 . . ? 
C27 C26 C30 109.6(19) . . ? 
C27 C26 Zr6 75.4(9) . . ? 
C30 C26 Zr6 74.4(9) . . ? 
C27 C26 H26 125.2 . . ? 
C30 C26 H26 125.2 . . ? 
Zr6 C26 H26 116.9 . . ? 
C26 C27 C28 107.7(18) . . ? 
C26 C27 Zr6 73.3(9) . . ? 
C28 C27 Zr6 74.6(9) . . ? 
C26 C27 H27 126.1 . . ? 
C28 C27 H27 126.1 . . ? 
Zr6 C27 H27 118.0 . . ? 
C27 C28 C29 108.8(17) . . ? 
C27 C28 Zr6 74.0(8) . . ? 
C29 C28 Zr6 73.6(8) . . ? 
C27 C28 H28 125.6 . . ? 
C29 C28 H28 125.6 . . ? 
Zr6 C28 H28 118.7 . . ? 
C28 C29 C30 106.2(17) . . ? 
C28 C29 Zr6 74.7(8) . . ? 
C30 C29 Zr6 73.2(8) . . ? 
C28 C29 H29 126.9 . . ? 
C30 C29 H29 126.9 . . ? 
Zr6 C29 H29 117.5 . . ? 
C26 C30 C29 107.7(17) . . ? 
C26 C30 Zr6 74.1(9) . . ? 
C29 C30 Zr6 74.3(8) . . ? 
C26 C30 H30 126.2 . . ? 
C29 C30 H30 126.2 . . ? 
Zr6 C30 H30 117.5 . . ? 
C35 C31 C32 104.7(17) . . ? 
C35 C31 Zr7 73.6(8) . . ? 
C32 C31 Zr7 72.9(8) . . ? 
C35 C31 H31 127.7 . . ? 
C32 C31 H31 127.7 . . ? 
Zr7 C31 H31 118.1 . . ? 
C33 C32 C31 108.9(17) . . ? 
C33 C32 Zr7 73.8(9) . . ? 
C31 C32 Zr7 75.4(9) . . ? 
C33 C32 H32 125.6 . . ? 
C31 C32 H32 125.6 . . ? 
Zr7 C32 H32 117.1 . . ? 
C34 C33 C32 109.2(19) . . ? 
C34 C33 Zr7 76.5(9) . . ? 
C32 C33 Zr7 74.4(9) . . ? 
C34 C33 H33 125.4 . . ? 
C32 C33 H33 125.4 . . ? 
Zr7 C33 H33 115.7 . . ? 
C33 C34 C35 108.0(18) . . ? 
C33 C34 Zr7 73.0(9) . . ? 
C35 C34 Zr7 73.9(8) . . ? 
C33 C34 H34 126.0 . . ? 
C35 C34 H34 126.0 . . ? 
Zr7 C34 H34 119.0 . . ? 
C31 C35 C34 109.3(17) . . ? 
C31 C35 Zr7 74.4(8) . . ? 
C34 C35 Zr7 74.9(9) . . ? 
C31 C35 H35 125.4 . . ? 
C34 C35 H35 125.4 . . ? 
Zr7 C35 H35 117.2 . . ? 
C40 C36 C37 106.8(13) . . ? 
C40 C36 Zr8 73.4(7) . . ? 
C37 C36 Zr8 75.3(8) . . ? 
C40 C36 H36 126.6 . . ? 
C37 C36 H36 126.6 . . ? 
Zr8 C36 H36 116.9 . . ? 
C38 C37 C36 108.6(13) . . ? 
C38 C37 Zr8 73.6(8) . . ? 
C36 C37 Zr8 72.4(7) . . ? 
C38 C37 H37 125.7 . . ? 
C36 C37 H37 125.7 . . ? 
Zr8 C37 H37 120.1 . . ? 
C37 C38 C39 107.7(14) . . ? 
C37 C38 Zr8 75.1(7) . . ? 
C39 C38 Zr8 72.9(7) . . ? 
C37 C38 H38 126.2 . . ? 
C39 C38 H38 126.2 . . ? 
Zr8 C38 H38 117.9 . . ? 
C40 C39 C38 108.4(13) . . ? 
C40 C39 Zr8 74.0(7) . . ? 
C38 C39 Zr8 74.8(7) . . ? 
C40 C39 H39 125.8 . . ? 
C38 C39 H39 125.8 . . ? 
Zr8 C39 H39 117.4 . . ? 
C39 C40 C36 108.5(13) . . ? 
C39 C40 Zr8 74.3(8) . . ? 
C36 C40 Zr8 74.2(7) . . ? 
C39 C40 H40 125.8 . . ? 
C36 C40 H40 125.8 . . ? 
Zr8 C40 H40 117.7 . . ? 
C45 C41 C42 106.7(11) . . ? 
C45 C41 Zr9 74.4(6) . . ? 
C42 C41 Zr9 73.7(6) . . ? 
C45 C41 H41 126.7 . . ? 
C42 C41 H41 126.7 . . ? 
Zr9 C41 H41 117.4 . . ? 
C43 C42 C41 107.9(12) . . ? 
C43 C42 Zr9 73.4(7) . . ? 
C41 C42 Zr9 73.9(6) . . ? 
C43 C42 H42 126.1 . . ? 
C41 C42 H42 126.1 . . ? 
Zr9 C42 H42 118.5 . . ? 
C44 C43 C42 106.9(12) . . ? 
C44 C43 Zr9 74.0(7) . . ? 
C42 C43 Zr9 74.4(7) . . ? 
C44 C43 H43 126.6 . . ? 
C42 C43 H43 126.6 . . ? 
Zr9 C43 H43 117.2 . . ? 
C45 C44 C43 110.0(12) . . ? 
C45 C44 Zr9 75.4(7) . . ? 
C43 C44 Zr9 74.3(7) . . ? 
C45 C44 H44 125.0 . . ? 
C43 C44 H44 125.0 . . ? 
Zr9 C44 H44 117.1 . . ? 
C44 C45 C41 108.6(13) . . ? 
C44 C45 Zr9 73.4(7) . . ? 
C41 C45 Zr9 73.8(7) . . ? 
C44 C45 H45 125.7 . . ? 
C41 C45 H45 125.7 . . ? 
Zr9 C45 H45 118.9 . . ? 
C47 C46 C50 109.9(13) . . ? 
C47 C46 Zr10 75.0(7) . . ? 
C50 C46 Zr10 72.5(7) . . ? 
C47 C46 H46 125.0 . . ? 
C50 C46 H46 125.0 . . ? 
Zr10 C46 H46 119.2 . . ? 
C46 C47 C48 108.2(13) . . ? 
C46 C47 Zr10 74.1(7) . . ? 
C48 C47 Zr10 72.9(7) . . ? 
C46 C47 H47 125.9 . . ? 
C48 C47 H47 125.9 . . ? 
Zr10 C47 H47 118.9 . . ? 
C47 C48 C49 106.4(13) . . ? 
C47 C48 Zr10 75.7(7) . . ? 
C49 C48 Zr10 72.8(7) . . ? 
C47 C48 H48 126.8 . . ? 
C49 C48 H48 126.8 . . ? 
Zr10 C48 H48 116.9 . . ? 
C50 C49 C48 110.0(13) . . ? 
C50 C49 Zr10 74.7(8) . . ? 
C48 C49 Zr10 74.7(7) . . ? 
C50 C49 H49 125.0 . . ? 
C48 C49 H49 125.0 . . ? 
Zr10 C49 H49 117.3 . . ? 
C49 C50 C46 105.5(13) . . ? 
C49 C50 Zr10 73.7(7) . . ? 
C46 C50 Zr10 75.4(7) . . ? 
C49 C50 H50 127.3 . . ? 
C46 C50 H50 127.3 . . ? 
Zr10 C50 H50 116.1 . . ? 
C55 C51 C52 107.4(18) . . ? 
C55 C51 Zr11 74.9(9) . . ? 
C52 C51 Zr11 74.1(9) . . ? 
C55 C51 H51 126.3 . . ? 
C52 C51 H51 126.3 . . ? 
Zr11 C51 H51 116.9 . . ? 
C53 C52 C51 104.0(18) . . ? 
C53 C52 Zr11 75.0(9) . . ? 
C51 C52 Zr11 73.3(9) . . ? 
C53 C52 H52 128.0 . . ? 
C51 C52 H52 128.0 . . ? 
Zr11 C52 H52 116.3 . . ? 
C54 C53 C52 111.5(18) . . ? 
C54 C53 Zr11 75.2(9) . . ? 
C52 C53 Zr11 73.1(9) . . ? 
C54 C53 H53 124.3 . . ? 
C52 C53 H53 124.3 . . ? 
Zr11 C53 H53 119.1 . . ? 
C53 C54 C55 108(2) . . ? 
C53 C54 Zr11 74.8(10) . . ? 
C55 C54 Zr11 73.8(9) . . ? 
C53 C54 H54 126.0 . . ? 
C55 C54 H54 126.0 . . ? 
Zr11 C54 H54 117.4 . . ? 
C54 C55 C51 109.1(18) . . ? 
C54 C55 Zr11 75.3(9) . . ? 
C51 C55 Zr11 73.4(9) . . ? 
C54 C55 H55 125.5 . . ? 
C51 C55 H55 125.5 . . ? 
Zr11 C55 H55 117.7 . . ? 
C60 C56 C57 109.9(16) . . ? 
C60 C56 Zr12 73.6(9) . . ? 
C57 C56 Zr12 73.4(9) . . ? 
C60 C56 H56 125.0 . . ? 
C57 C56 H56 125.0 . . ? 
Zr12 C56 H56 119.6 . . ? 
C56 C57 C58 105.8(16) . . ? 
C56 C57 Zr12 75.9(9) . . ? 
C58 C57 Zr12 72.1(8) . . ? 
C56 C57 H57 127.1 . . ? 
C58 C57 H57 127.1 . . ? 
Zr12 C57 H57 117.2 . . ? 
C59 C58 C57 108.6(15) . . ? 
C59 C58 Zr12 75.2(8) . . ? 
C57 C58 Zr12 76.0(8) . . ? 
C59 C58 H58 125.7 . . ? 
C57 C58 H58 125.7 . . ? 
Zr12 C58 H58 115.2 . . ? 
C60 C59 C58 107.4(16) . . ? 
C60 C59 Zr12 75.7(9) . . ? 
C58 C59 Zr12 73.1(8) . . ? 
C60 C59 H59 126.3 . . ? 
C58 C59 H59 126.3 . . ? 
Zr12 C59 H59 117.0 . . ? 
C56 C60 C59 108.2(16) . . ? 
C56 C60 Zr12 75.8(9) . . ? 
C59 C60 Zr12 73.4(9) . . ? 
C56 C60 H60 125.9 . . ? 
C59 C60 H60 125.9 . . ? 
Zr12 C60 H60 117.0 . . ? 
C1_1 O1_1 Zr2 129.8(7) . . ? 
C1_1 O2_1 Zr1 133.5(7) . . ? 
C8_1 O3_1 Zr9 132.6(7) . . ? 
C8_1 O4_1 Zr8 133.4(7) . . ? 
O1_1 C1_1 O2_1 124.8(10) . . ? 
O1_1 C1_1 C2_1 118.8(10) . . ? 
O2_1 C1_1 C2_1 116.4(10) . . ? 
C7_1 C2_1 C3_1 120.3(10) . . ? 
C7_1 C2_1 C1_1 115.3(10) . . ? 
C3_1 C2_1 C1_1 124.5(10) . . ? 
C2_1 C3_1 C4_1 116.6(10) . . ? 
C2_1 C3_1 C9_1 125.3(10) . . ? 
C4_1 C3_1 C9_1 118.0(10) . . ? 
C5_1 C4_1 C3_1 121.7(10) . . ? 
C5_1 C4_1 H4_1 119.1 . . ? 
C3_1 C4_1 H4_1 119.1 . . ? 
C6_1 C5_1 C4_1 120.7(10) . . ? 
C6_1 C5_1 C8_1 124.4(10) . . ? 
C4_1 C5_1 C8_1 114.8(9) . . ? 
C5_1 C6_1 C7_1 117.9(10) . . ? 
C5_1 C6_1 C10_1 125.8(10) . . ? 
C7_1 C6_1 C10_1 115.9(10) . . ? 
C2_1 C7_1 C6_1 122.5(11) . . ? 
C2_1 C7_1 H7_1 118.7 . . ? 
C6_1 C7_1 H7_1 118.7 . . ? 
O4_1 C8_1 O3_1 122.6(10) . . ? 
O4_1 C8_1 C5_1 119.1(10) . . ? 
O3_1 C8_1 C5_1 118.2(10) . . ? 
C3_1 C9_1 H9A_1 109.5 . . ? 
C3_1 C9_1 H9B_1 109.5 . . ? 
H9A_1 C9_1 H9B_1 109.5 . . ? 
C3_1 C9_1 H9C_1 109.5 . . ? 
H9A_1 C9_1 H9C_1 109.5 . . ? 
H9B_1 C9_1 H9C_1 109.5 . . ? 
C6_1 C10_1 H10A_1 109.5 . . ? 
C6_1 C10_1 H10B_1 109.5 . . ? 
H10A_1 C10_1 H10B_1 109.5 . . ? 
C6_1 C10_1 H10C_1 109.5 . . ? 
H10A_1 C10_1 H10C_1 109.5 . . ? 
H10B_1 C10_1 H10C_1 109.5 . . ? 
C1_2 O1_2 Zr1 131.3(8) . . ? 
C1_2 O2_2 Zr3 132.4(8) . . ? 
C8_2 O3_2 Zr6 133.9(8) . . ? 
C8_2 O4_2 Zr5 130.3(8) . . ? 
O2_2 C1_2 O1_2 124.5(11) . . ? 
O2_2 C1_2 C2B_2 118.9(17) . . ? 
O1_2 C1_2 C2B_2 116.4(17) . . ? 
O2_2 C1_2 C2A_2 114.2(16) . . ? 
O1_2 C1_2 C2A_2 121.0(16) . . ? 
C3A_2 C2A_2 C7A_2 120.0 . . ? 
C3A_2 C2A_2 C1_2 126.9(19) . . ? 
C7A_2 C2A_2 C1_2 112.9(18) . . ? 
C2A_2 C3A_2 C4A_2 120.0 . . ? 
C2A_2 C3A_2 C9A_2 124.8(19) . . ? 
C4A_2 C3A_2 C9A_2 115.2(19) . . ? 
C3A_2 C4A_2 C5A_2 120.0 . . ? 
C3A_2 C4A_2 H4A_2 120.0 . . ? 
C5A_2 C4A_2 H4A_2 120.0 . . ? 
C6A_2 C5A_2 C4A_2 120.0 . . ? 
C6A_2 C5A_2 C8_2 129.8(19) . . ? 
C4A_2 C5A_2 C8_2 110.2(19) . . ? 
C5A_2 C6A_2 C7A_2 120.0 . . ? 
C5A_2 C6A_2 C10A_2 122(2) . . ? 
C7A_2 C6A_2 C10A_2 118(2) . . ? 
C6A_2 C7A_2 C2A_2 120.0 . . ? 
C6A_2 C7A_2 H7A_2 120.0 . . ? 
C2A_2 C7A_2 H7A_2 120.0 . . ? 
C3A_2 C9A_2 H9AA_2 109.5 . . ? 
C3A_2 C9A_2 H9AB_2 109.5 . . ? 
H9AA_2 C9A_2 H9AB_2 109.5 . . ? 
C3A_2 C9A_2 H9AC_2 109.5 . . ? 
H9AA_2 C9A_2 H9AC_2 109.5 . . ? 
H9AB_2 C9A_2 H9AC_2 109.5 . . ? 
C6A_2 C10A_2 H10A_2 109.5 . . ? 
C6A_2 C10A_2 H10B_2 109.5 . . ? 
H10A_2 C10A_2 H10B_2 109.5 . . ? 
C6A_2 C10A_2 H10C_2 109.5 . . ? 
H10A_2 C10A_2 H10C_2 109.5 . . ? 
H10B_2 C10A_2 H10C_2 109.5 . . ? 
C3B_2 C2B_2 C7B_2 120.0 . . ? 
C3B_2 C2B_2 C1_2 113(2) . . ? 
C7B_2 C2B_2 C1_2 127(2) . . ? 
C4B_2 C3B_2 C2B_2 120.0 . . ? 
C4B_2 C3B_2 H3B_2 120.0 . . ? 
C2B_2 C3B_2 H3B_2 120.0 . . ? 
C3B_2 C4B_2 C5B_2 120.0 . . ? 
C3B_2 C4B_2 C10B_2 114(2) . . ? 
C5B_2 C4B_2 C10B_2 126(2) . . ? 
C6B_2 C5B_2 C4B_2 120.0 . . ? 
C6B_2 C5B_2 C8_2 116(2) . . ? 
C4B_2 C5B_2 C8_2 124(2) . . ? 
C5B_2 C6B_2 C7B_2 120.0 . . ? 
C5B_2 C6B_2 H6B_2 120.0 . . ? 
C7B_2 C6B_2 H6B_2 120.0 . . ? 
C6B_2 C7B_2 C2B_2 120.0 . . ? 
C6B_2 C7B_2 C9B_2 113(2) . . ? 
C2B_2 C7B_2 C9B_2 127(2) . . ? 
C7B_2 C9B_2 H9BD_2 109.5 . . ? 
C7B_2 C9B_2 H9BE_2 109.5 . . ? 
H9BD_2 C9B_2 H9BE_2 109.5 . . ? 
C7B_2 C9B_2 H9BF_2 109.5 . . ? 
H9BD_2 C9B_2 H9BF_2 109.5 . . ? 
H9BE_2 C9B_2 H9BF_2 109.5 . . ? 
C4B_2 C10B_2 H10D_2 109.5 . . ? 
C4B_2 C10B_2 H10E_2 109.5 . . ? 
H10D_2 C10B_2 H10E_2 109.5 . . ? 
C4B_2 C10B_2 H10F_2 109.5 . . ? 
H10D_2 C10B_2 H10F_2 109.5 . . ? 
H10E_2 C10B_2 H10F_2 109.5 . . ? 
O3_2 C8_2 O4_2 124.6(11) . . ? 
O3_2 C8_2 C5A_2 122.5(16) . . ? 
O4_2 C8_2 C5A_2 112.9(15) . . ? 
O3_2 C8_2 C5B_2 115.5(17) . . ? 
O4_2 C8_2 C5B_2 119.9(17) . . ? 
C1_3 O1_3 Zr2 134.2(7) . . ? 
C1_3 O2_3 Zr3 129.6(6) . . ? 
C8_3 O3_3 Zr12 132.5(7) . . ? 
C8_3 O4_3 Zr11 130.5(7) . . ? 
O1_3 C1_3 O2_3 123.8(10) . . ? 
O1_3 C1_3 C2_3 116.4(10) . . ? 
O2_3 C1_3 C2_3 119.7(9) . . ? 
C7_3 C2_3 C3_3 120.3(10) . . ? 
C7_3 C2_3 C1_3 116.8(10) . . ? 
C3_3 C2_3 C1_3 122.9(10) . . ? 
C4_3 C3_3 C2_3 116.1(11) . . ? 
C4_3 C3_3 C9_3 118.4(11) . . ? 
C2_3 C3_3 C9_3 125.6(11) . . ? 
C3_3 C4_3 C5_3 123.7(11) . . ? 
C3_3 C4_3 H4_3 118.1 . . ? 
C5_3 C4_3 H4_3 118.1 . . ? 
C6_3 C5_3 C4_3 119.4(10) . . ? 
C6_3 C5_3 C8_3 124.1(10) . . ? 
C4_3 C5_3 C8_3 116.4(9) . . ? 
C5_3 C6_3 C7_3 118.3(11) . . ? 
C5_3 C6_3 C10_3 126.0(11) . . ? 
C7_3 C6_3 C10_3 115.6(10) . . ? 
C2_3 C7_3 C6_3 121.9(10) . . ? 
C2_3 C7_3 H7_3 119.1 . . ? 
C6_3 C7_3 H7_3 119.1 . . ? 
O3_3 C8_3 O4_3 125.6(10) . . ? 
O3_3 C8_3 C5_3 118.1(10) . . ? 
O4_3 C8_3 C5_3 116.2(10) . . ? 
C3_3 C9_3 H9A_3 109.5 . . ? 
C3_3 C9_3 H9B_3 109.5 . . ? 
H9A_3 C9_3 H9B_3 109.5 . . ? 
C3_3 C9_3 H9C_3 109.5 . . ? 
H9A_3 C9_3 H9C_3 109.5 . . ? 
H9B_3 C9_3 H9C_3 109.5 . . ? 
C6_3 C10_3 H10A_3 109.5 . . ? 
C6_3 C10_3 H10B_3 109.5 . . ? 
H10A_3 C10_3 H10B_3 109.5 . . ? 
C6_3 C10_3 H10C_3 109.5 . . ? 
H10A_3 C10_3 H10C_3 109.5 . . ? 
H10B_3 C10_3 H10C_3 109.5 . . ? 
C1_4 O1_4 Zr5 131.8(8) . . ? 
C1_4 O2_4 Zr4 129.9(8) . . ? 
C8_4 O3_4 Zr7 130.6(7) . . ? 
C8_4 O4_4 Zr9 132.9(7) . . ? 
O2_4 C1_4 O1_4 125.8(11) . . ? 
O2_4 C1_4 C2_4 118.7(12) . . ? 
O1_4 C1_4 C2_4 115.3(12) . . ? 
C3_4 C2_4 C7_4 118.6(12) . . ? 
C3_4 C2_4 C1_4 124.9(13) . . ? 
C7_4 C2_4 C1_4 116.5(12) . . ? 
C2_4 C3_4 C4_4 120.0(13) . . ? 
C2_4 C3_4 C9_4 125.0(12) . . ? 
C4_4 C3_4 C9_4 114.9(12) . . ? 
C5_4 C4_4 C3_4 121.2(12) . . ? 
C5_4 C4_4 H4_4 119.4 . . ? 
C3_4 C4_4 H4_4 119.4 . . ? 
C4_4 C5_4 C6_4 118.7(11) . . ? 
C4_4 C5_4 C8_4 118.6(10) . . ? 
C6_4 C5_4 C8_4 122.7(11) . . ? 
C7_4 C6_4 C5_4 118.0(12) . . ? 
C7_4 C6_4 C10_4 117.9(12) . . ? 
C5_4 C6_4 C10_4 124.0(12) . . ? 
C2_4 C7_4 C6_4 122.9(12) . . ? 
C2_4 C7_4 H7_4 118.6 . . ? 
C6_4 C7_4 H7_4 118.6 . . ? 
O4_4 C8_4 O3_4 124.4(10) . . ? 
O4_4 C8_4 C5_4 118.2(10) . . ? 
O3_4 C8_4 C5_4 117.3(10) . . ? 
C3_4 C9_4 H9A_4 109.5 . . ? 
C3_4 C9_4 H9B_4 109.5 . . ? 
H9A_4 C9_4 H9B_4 109.5 . . ? 
C3_4 C9_4 H9C_4 109.5 . . ? 
H9A_4 C9_4 H9C_4 109.5 . . ? 
H9B_4 C9_4 H9C_4 109.5 . . ? 
C6_4 C10_4 H10A_4 109.5 . . ? 
C6_4 C10_4 H10B_4 109.5 . . ? 
H10A_4 C10_4 H10B_4 109.5 . . ? 
C6_4 C10_4 H10C_4 109.5 . . ? 
H10A_4 C10_4 H10C_4 109.5 . . ? 
H10B_4 C10_4 H10C_4 109.5 . . ? 
C1_5 O1_5 Zr4 132.1(8) . . ? 
C1_5 O2_5 Zr6 130.7(7) . . ? 
C8_5 O3_5 Zr11 130.3(7) . . ? 
C8_5 O4_5 Zr10 132.2(8) . . ? 
O2_5 C1_5 O1_5 125.2(11) . . ? 
O2_5 C1_5 C2B_5 114.9(18) . . ? 
O1_5 C1_5 C2B_5 119.9(18) . . ? 
O2_5 C1_5 C2A_5 121.4(14) . . ? 
O1_5 C1_5 C2A_5 113.3(14) . . ? 
C3A_5 C2A_5 C7A_5 120.0 . . ? 
C3A_5 C2A_5 C1_5 115.7(17) . . ? 
C7A_5 C2A_5 C1_5 124.3(17) . . ? 
C2A_5 C3A_5 C4A_5 120.0 . . ? 
C2A_5 C3A_5 C9A_5 131(2) . . ? 
C4A_5 C3A_5 C9A_5 109(2) . . ? 
C5A_5 C4A_5 C3A_5 120.0 . . ? 
C5A_5 C4A_5 H4A_5 120.0 . . ? 
C3A_5 C4A_5 H4A_5 120.0 . . ? 
C6A_5 C5A_5 C4A_5 120.0 . . ? 
C6A_5 C5A_5 C8_5 114.0(18) . . ? 
C4A_5 C5A_5 C8_5 126.0(18) . . ? 
C7A_5 C6A_5 C5A_5 120.0 . . ? 
C7A_5 C6A_5 C10A_5 102.3(15) . . ? 
C5A_5 C6A_5 C10A_5 137.7(15) . . ? 
C6A_5 C7A_5 C2A_5 120.0 . . ? 
C6A_5 C7A_5 H7A_5 120.0 . . ? 
C2A_5 C7A_5 H7A_5 120.0 . . ? 
C3A_5 C9A_5 H9AA_5 109.5 . . ? 
C3A_5 C9A_5 H9AB_5 109.5 . . ? 
H9AA_5 C9A_5 H9AB_5 109.5 . . ? 
C3A_5 C9A_5 H9AC_5 109.5 . . ? 
H9AA_5 C9A_5 H9AC_5 109.5 . . ? 
H9AB_5 C9A_5 H9AC_5 109.5 . . ? 
C6A_5 C10A_5 H10A_5 109.5 . . ? 
C6A_5 C10A_5 H10B_5 109.5 . . ? 
H10A_5 C10A_5 H10B_5 109.5 . . ? 
C6A_5 C10A_5 H10C_5 109.5 . . ? 
H10A_5 C10A_5 H10C_5 109.5 . . ? 
H10B_5 C10A_5 H10C_5 109.5 . . ? 
C3B_5 C2B_5 C7B_5 120.0 . . ? 
C3B_5 C2B_5 C1_5 130(2) . . ? 
C7B_5 C2B_5 C1_5 110(2) . . ? 
C2B_5 C3B_5 C4B_5 120.0 . . ? 
C2B_5 C3B_5 H3B_5 120.0 . . ? 
C4B_5 C3B_5 H3B_5 120.0 . . ? 
C3B_5 C4B_5 C5B_5 120.0 . . ? 
C3B_5 C4B_5 C10B_5 105(3) . . ? 
C5B_5 C4B_5 C10B_5 135(3) . . ? 
C6B_5 C5B_5 C4B_5 120.0 . . ? 
C6B_5 C5B_5 C8_5 128(2) . . ? 
C4B_5 C5B_5 C8_5 112(2) . . ? 
C7B_5 C6B_5 C5B_5 120.0 . . ? 
C7B_5 C6B_5 H6B_5 120.0 . . ? 
C5B_5 C6B_5 H6B_5 120.0 . . ? 
C6B_5 C7B_5 C2B_5 120.0 . . ? 
C6B_5 C7B_5 C9B_5 96(2) . . ? 
C2B_5 C7B_5 C9B_5 143(2) . . ? 
C7B_5 C9B_5 H9BA_5 109.5 . . ? 
C7B_5 C9B_5 H9BB_5 109.5 . . ? 
H9BA_5 C9B_5 H9BB_5 109.5 . . ? 
C7B_5 C9B_5 H9BC_5 109.5 . . ? 
H9BA_5 C9B_5 H9BC_5 109.5 . . ? 
H9BB_5 C9B_5 H9BC_5 109.5 . . ? 
C4B_5 C10B_5 H10D_5 109.5 . . ? 
C4B_5 C10B_5 H10E_5 109.5 . . ? 
H10D_5 C10B_5 H10E_5 109.5 . . ? 
C4B_5 C10B_5 H10F_5 109.5 . . ? 
H10D_5 C10B_5 H10F_5 109.5 . . ? 
H10E_5 C10B_5 H10F_5 109.5 . . ? 
O4_5 C8_5 O3_5 125.6(10) . . ? 
O4_5 C8_5 C5A_5 120.7(15) . . ? 
O3_5 C8_5 C5A_5 113.7(14) . . ? 
O4_5 C8_5 C5B_5 113.7(17) . . ? 
O3_5 C8_5 C5B_5 120.7(17) . . ? 
C1_6 O1_6 Zr8 133.2(7) . . ? 
C1_6 O2_6 Zr7 130.8(6) . . ? 
C8_6 O3_6 Zr12 133.5(6) . . ? 
C8_6 O4_6 Zr10 131.6(7) . . ? 
O1_6 C1_6 O2_6 123.5(9) . . ? 
O1_6 C1_6 C2_6 119.7(10) . . ? 
O2_6 C1_6 C2_6 116.6(9) . . ? 
C7_6 C2_6 C3_6 119.0(10) . . ? 
C7_6 C2_6 C1_6 118.4(10) . . ? 
C3_6 C2_6 C1_6 122.6(10) . . ? 
C4_6 C3_6 C2_6 117.6(11) . . ? 
C4_6 C3_6 C9_6 117.5(11) . . ? 
C2_6 C3_6 C9_6 124.9(10) . . ? 
C3_6 C4_6 C5_6 122.9(11) . . ? 
C3_6 C4_6 H4_6 118.6 . . ? 
C5_6 C4_6 H4_6 118.6 . . ? 
C4_6 C5_6 C6_6 120.0(10) . . ? 
C4_6 C5_6 C8_6 117.1(10) . . ? 
C6_6 C5_6 C8_6 122.8(10) . . ? 
C7_6 C6_6 C5_6 115.9(10) . . ? 
C7_6 C6_6 C10_6 118.5(11) . . ? 
C5_6 C6_6 C10_6 125.6(10) . . ? 
C2_6 C7_6 C6_6 124.4(11) . . ? 
C2_6 C7_6 H7_6 117.8 . . ? 
C6_6 C7_6 H7_6 117.8 . . ? 
O3_6 C8_6 O4_6 123.7(9) . . ? 
O3_6 C8_6 C5_6 117.1(8) . . ? 
O4_6 C8_6 C5_6 119.2(9) . . ? 
C3_6 C9_6 H9A_6 109.5 . . ? 
C3_6 C9_6 H9B_6 109.5 . . ? 
H9A_6 C9_6 H9B_6 109.5 . . ? 
C3_6 C9_6 H9C_6 109.5 . . ? 
H9A_6 C9_6 H9C_6 109.5 . . ? 
H9B_6 C9_6 H9C_6 109.5 . . ? 
C6_6 C10_6 H10A_6 109.5 . . ? 
C6_6 C10_6 H10B_6 109.5 . . ? 
H10A_6 C10_6 H10B_6 109.5 . . ? 
C6_6 C10_6 H10C_6 109.5 . . ? 
H10A_6 C10_6 H10C_6 109.5 . . ? 
H10B_6 C10_6 H10C_6 109.5 . . ? 
O1_7 S1_7 O3_7 115.5 . . ? 
O1_7 S1_7 O2_7 115.5 . . ? 
O3_7 S1_7 O2_7 115.5 . . ? 
O1_7 S1_7 C1_7 102.4 . . ? 
O3_7 S1_7 C1_7 102.4 . . ? 
O2_7 S1_7 C1_7 102.4 . . ? 
F2_7 C1_7 F1_7 107.0 . . ? 
F2_7 C1_7 F3_7 107.0 . . ? 
F1_7 C1_7 F3_7 107.0 . . ? 
F2_7 C1_7 S1_7 111.9 . . ? 
F1_7 C1_7 S1_7 111.9 . . ? 
F3_7 C1_7 S1_7 111.9 . . ? 
O3_8 S1_8 O2_8 115.5 . . ? 
O3_8 S1_8 O1_8 115.5 . . ? 
O2_8 S1_8 O1_8 115.5 . . ? 
O3_8 S1_8 C1_8 102.4 . . ? 
O2_8 S1_8 C1_8 102.4 . . ? 
O1_8 S1_8 C1_8 102.4 . . ? 
F2_8 C1_8 F1_8 107.0 . . ? 
F2_8 C1_8 F3_8 107.0 . . ? 
F1_8 C1_8 F3_8 107.0 . . ? 
F2_8 C1_8 S1_8 111.9 . . ? 
F1_8 C1_8 S1_8 111.9 . . ? 
F3_8 C1_8 S1_8 111.9 . . ? 
O1_9 S1_9 O3_9 115.5 . . ? 
O1_9 S1_9 O2_9 115.5 . . ? 
O3_9 S1_9 O2_9 115.5 . . ? 
O1_9 S1_9 C1_9 102.4 . . ? 
O3_9 S1_9 C1_9 102.4 . . ? 
O2_9 S1_9 C1_9 102.4 . . ? 
F1_9 C1_9 F3_9 107.0 . . ? 
F1_9 C1_9 F2_9 107.0 . . ? 
F3_9 C1_9 F2_9 107.0 . . ? 
F1_9 C1_9 S1_9 111.9 . . ? 
F3_9 C1_9 S1_9 111.9 . . ? 
F2_9 C1_9 S1_9 111.9 . . ? 
O3_10 S1_10 O1_10 115.5 . . ? 
O3_10 S1_10 O2_10 115.5 . . ? 
O1_10 S1_10 O2_10 115.5 . . ? 
O3_10 S1_10 C1_10 102.4 . . ? 
O1_10 S1_10 C1_10 102.4 . . ? 
O2_10 S1_10 C1_10 102.4 . . ? 
F3_10 C1_10 F2_10 107.0 . . ? 
F3_10 C1_10 F1_10 107.0 . . ? 
F2_10 C1_10 F1_10 107.0 . . ? 
F3_10 C1_10 S1_10 111.9 . . ? 
F2_10 C1_10 S1_10 111.9 . . ? 
F1_10 C1_10 S1_10 111.9 . . ? 
  
loop_ 
 _geom_hbond_atom_site_label_D 
 _geom_hbond_atom_site_label_H 
 _geom_hbond_atom_site_label_A 
 _geom_hbond_distance_DH 
 _geom_hbond_distance_HA 
 _geom_hbond_distance_DA 
 _geom_hbond_angle_DHA 
 _geom_hbond_site_symmetry_A 
 _geom_hbond_publ_flag 
O2 H2O O2_9  0.95 1.80 2.711(10) 160.0 . yes 
O3 H3O O2_8  0.95 1.72 2.642(8) 163.9 . yes 
O8 H8O O3_10  0.95 1.90 2.821(12) 164.0 . yes 
O11 H11O O3_7  0.95 1.92 2.804(8) 154.3 . yes 
  
_refine_diff_density_max    4.083 
_refine_diff_density_min   -2.070 
_refine_diff_density_rms    0.154 
  
  
