 
data_1_c
 
_audit_creation_method            'SHELXL-2018/3'
_shelx_SHELXL_version_number      '2018/3'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          'C168 H114 N12 O20 Zr6 Fe3 Cl3, 4(C3 H7 N O), 5(O), 2(Cl)'
_chemical_formula_sum
 'C360 H272 Cl10 Fe6 N32 O58 Zr12' 
_chemical_formula_weight          7758.32

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'
 'Cl'  'Cl'   0.3639   0.7018
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Fe'  'Fe'  -1.1336   3.1974
 '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'
 'Zr'  'Zr'  -0.1862   2.2449
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            5
_space_group_name_H-M_alt         'C 2'
_space_group_name_Hall            'C 2y'
 
_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'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z'
 
_cell_length_a                    37.098(2)
_cell_length_b                    29.5954(16)
_cell_length_c                    23.5807(13)
_cell_angle_alpha                 90
_cell_angle_beta                  102.756(3)
_cell_angle_gamma                 90
_cell_volume                      25251(2)
_cell_formula_units_Z             2
_cell_measurement_temperature     193(2)
_cell_measurement_reflns_used     39560
_cell_measurement_theta_min       2.5800
_cell_measurement_theta_max       60.4440
 
_exptl_crystal_description        'block'
_exptl_crystal_colour             'black'
_exptl_crystal_density_meas       none
_exptl_crystal_density_method     none
_exptl_crystal_density_diffrn     1.020          
_exptl_crystal_F_000              7852
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.25
_exptl_crystal_size_mid           0.23
_exptl_crystal_size_min           0.21
_exptl_absorpt_coefficient_mu     4.196
_shelx_estimated_absorpt_T_min    0.350
_shelx_estimated_absorpt_T_max    0.425
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_correction_T_min   0.365
_exptl_absorpt_correction_T_max   0.420
_exptl_absorpt_process_details    SADABS
_exptl_absorpt_special_details    none
_diffrn_ambient_temperature       193(2)
_diffrn_radiation_wavelength      1.54178
_diffrn_radiation_type            CuK\a
_diffrn_source                    'fine-focus sealed tube'
_diffrn_measurement_device_type   'Bruker Smart Apex CCD area detector'
_diffrn_measurement_method        'phi and omega scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             140688
_diffrn_reflns_av_unetI/netI      0.0752
_diffrn_reflns_av_R_equivalents   0.0683
_diffrn_reflns_limit_h_min        -44
_diffrn_reflns_limit_h_max        38
_diffrn_reflns_limit_k_min        -35
_diffrn_reflns_limit_k_max        35
_diffrn_reflns_limit_l_min        -28
_diffrn_reflns_limit_l_max        28
_diffrn_reflns_theta_min          1.921
_diffrn_reflns_theta_max          68.423
_diffrn_reflns_theta_full         67.679
_diffrn_measured_fraction_theta_max   0.997
_diffrn_measured_fraction_theta_full  0.999
_diffrn_reflns_Laue_measured_fraction_max    0.997
_diffrn_reflns_Laue_measured_fraction_full   0.999
_diffrn_reflns_point_group_measured_fraction_max   0.983
_diffrn_reflns_point_group_measured_fraction_full  0.985
_reflns_number_total              45636
_reflns_number_gt                 30760
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.930
_reflns_Friedel_fraction_max      0.967
_reflns_Friedel_fraction_full     0.971
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        'Bruker APEX4'
_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)+(0.1531P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_abs_structure_details
;
 Flack x determined using 11583 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack    0.449(12)
_chemical_absolute_configuration  ?
_refine_ls_number_reflns          45636
_refine_ls_number_parameters      2131
_refine_ls_number_restraints      1424
_refine_ls_R_factor_all           0.0962
_refine_ls_R_factor_gt            0.0754
_refine_ls_wR_factor_ref          0.2253
_refine_ls_wR_factor_gt           0.2044
_refine_ls_goodness_of_fit_ref    0.983
_refine_ls_restrained_S_all       0.977
_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 0.17830(3) 0.48519(4) 0.29891(6) 0.0541(3) Uani 1 1 d . . . . .
Zr2 Zr 0.23138(3) 0.47936(4) 0.43356(6) 0.0532(3) Uani 1 1 d . . . . .
Zr3 Zr 0.20910(3) 0.57999(4) 0.37094(6) 0.0527(3) Uani 1 1 d . . . . .
Zr4 Zr 0.73152(3) 1.48552(4) 0.93351(6) 0.0534(3) Uani 1 1 d . . . . .
Zr5 Zr 0.70912(3) 1.38523(4) 0.87099(6) 0.0530(3) Uani 1 1 d . . . . .
Zr6 Zr 0.67839(3) 1.47983(4) 0.79903(6) 0.0536(3) Uani 1 1 d . . . . .
Fe3 Fe 0.38727(6) 1.28561(9) 0.70178(12) 0.0659(7) Uani 1 1 d . . . . .
Fe2 Fe 0.11246(7) 0.68017(9) 0.79792(12) 0.0660(7) Uani 1 1 d . . . . .
Fe1 Fe 0.000000 0.21310(17) 0.500000 0.146(3) Uani 1 2 d S T P . .
Fe4 Fe 0.500000 1.75277(17) 1.000000 0.122(2) Uani 1 2 d S T P . .
Cl1 Cl 0.10949(14) 0.74492(15) 0.7488(2) 0.0875(14) Uani 1 1 d . . . . .
Cl2 Cl 0.38945(14) 1.2206(2) 0.7492(2) 0.0960(16) Uani 1 1 d . . . . .
O7 O 0.2561(2) 0.5386(3) 0.4150(5) 0.055(2) Uani 1 1 d . . . . .
O11 O 0.6887(2) 1.4479(3) 0.8807(4) 0.051(2) Uani 1 1 d . . . . .
O8 O 0.2272(2) 0.4524(3) 0.3490(4) 0.049(2) Uani 1 1 d . . . . .
O15 O 0.6848(3) 1.5311(4) 0.9377(5) 0.064(3) Uani 1 1 d . U . . .
O6 O 0.1951(3) 0.5856(3) 0.4546(5) 0.055(2) Uani 1 1 d . U . . .
O18 O 0.6500(3) 1.3738(3) 0.8385(5) 0.064(3) Uani 1 1 d . U . . .
N10 N 0.4139(3) 1.3307(4) 0.7666(5) 0.054(3) Uani 1 1 d . U . . .
O13 O 0.7546(3) 1.4218(3) 0.9121(5) 0.056(2) Uani 1 1 d . . . . .
O3 O 0.1487(3) 0.4382(4) 0.3440(5) 0.059(3) Uani 1 1 d . U . . .
O19 O 0.2898(3) 1.4471(4) 1.0011(5) 0.067(3) Uani 1 1 d . U . . .
O12 O 0.7073(3) 1.4165(4) 0.7908(5) 0.062(3) Uani 1 1 d . . . . .
O9 O -0.1285(2) 0.5296(4) 0.7093(5) 0.059(3) Uani 1 1 d . U . . .
O17 O 0.6296(3) 1.4383(4) 0.7908(5) 0.063(3) Uani 1 1 d . U . . .
O10 O -0.1502(2) 0.5924(4) 0.6622(5) 0.060(3) Uani 1 1 d . U . . .
O1 O 0.1895(3) 0.5139(3) 0.3796(5) 0.062(3) Uani 1 1 d . . . . .
O14 O 0.7267(3) 1.5091(4) 0.8475(5) 0.064(3) Uani 1 1 d . . . . .
O5 O 0.2107(3) 0.5175(3) 0.4994(5) 0.059(3) Uani 1 1 d . U . . .
O16 O 0.6500(3) 1.5269(4) 0.8461(5) 0.067(3) Uani 1 1 d . U . . .
O2 O 0.2061(2) 0.5446(3) 0.2902(4) 0.052(2) Uani 1 1 d . . . . .
N8 N 0.3600(3) 1.2695(5) 0.6175(6) 0.061(3) Uani 1 1 d . U . . .
C112 C 0.4498(4) 1.3397(6) 0.7811(6) 0.060(4) Uani 1 1 d . U . . .
C8 C 0.2567(4) 0.4245(6) 0.5145(7) 0.063(4) Uani 1 1 d . U . . .
H8 H 0.241837 0.406765 0.537379 0.076 Uiso 1 1 calc R U . . .
C38 C 0.2042(4) 0.6801(6) 0.8739(8) 0.064(4) Uani 1 1 d . U . . .
N5 N 0.0642(3) 0.6809(5) 0.8304(6) 0.060(3) Uani 1 1 d . U . . .
N3 N 0.000000 0.2820(7) 0.500000 0.071(5) Uani 1 2 d S TU P . .
O20 O 0.3032(3) 1.3803(4) 1.0413(5) 0.067(3) Uani 1 1 d . U . . .
N11 N 0.4351(3) 1.2856(4) 0.6727(6) 0.054(3) Uani 1 1 d . U . . .
N7 N 0.1631(3) 0.6524(4) 0.7874(6) 0.061(3) Uani 1 1 d . U . . .
O26 O 0.1745(3) 0.3937(5) 0.0586(6) 0.088(4) Uani 1 1 d . U . . .
C46 C -0.0854(4) 0.5859(6) 0.6999(7) 0.059(4) Uani 1 1 d . U . . .
O4 O 0.1847(3) 0.4327(4) 0.4336(5) 0.062(3) Uani 1 1 d . U . . .
C36 C 0.1861(4) 0.7165(5) 0.9629(7) 0.061(4) Uani 1 1 d . U . . .
H36 H 0.210044 0.722112 0.986299 0.073 Uiso 1 1 calc R U . . .
Cl3 Cl 0.54658(14) 1.75222(18) 1.0926(3) 0.149(2) Uani 1 1 d . . . . .
C39 C 0.1981(4) 0.6593(6) 0.8226(8) 0.065(4) Uani 1 1 d . U . . .
C34 C 0.1236(4) 0.7125(5) 0.9257(7) 0.065(4) Uani 1 1 d . U . . .
C33 C 0.0855(3) 0.7171(6) 0.9214(7) 0.057(4) Uani 1 1 d . U . . .
C86 C 0.6251(3) 1.3988(6) 0.8098(7) 0.056(4) Uani 1 1 d . U . . .
N1 N 0.000000 0.1429(7) 0.500000 0.083(7) Uani 1 2 d S TU P . .
N6 N 0.1406(3) 0.6927(4) 0.8843(6) 0.055(3) Uani 1 1 d . U . . .
C56 C 0.2439(4) 0.6844(5) 0.9071(8) 0.065(4) Uani 1 1 d . U . . .
C113 C 0.4247(4) 1.2289(5) 0.5255(7) 0.062(4) Uani 1 1 d . U . . .
C47 C -0.0805(4) 0.6270(6) 0.6825(7) 0.064(4) Uani 1 1 d . U . . .
H47 H -0.100929 0.643454 0.660665 0.077 Uiso 1 1 calc R U . . .
C132 C 0.6564(4) 1.5421(6) 0.8981(7) 0.060(4) Uani 1 1 d . U . . .
C17 C 0.1792(4) 0.5704(6) 0.5451(7) 0.059(4) Uani 1 1 d . U . . .
N9 N 0.3387(4) 1.3108(5) 0.7117(6) 0.064(3) Uani 1 1 d . U . . .
N12 N 0.5414(3) 1.7526(4) 0.9567(8) 0.079(4) Uani 1 1 d . U . . .
C102 C 0.3221(4) 1.2676(5) 0.5952(6) 0.053(3) Uani 1 1 d . U . . .
C16 C 0.1946(4) 0.5581(5) 0.4971(8) 0.063(4) Uani 1 1 d . U . . .
C7 C 0.2675(4) 0.4095(6) 0.4629(8) 0.072(5) Uani 1 1 d . U . . .
H7 H 0.262051 0.379183 0.444255 0.086 Uiso 1 1 calc R U . . .
C23 C 0.1395(5) 0.6182(6) 0.6890(8) 0.068(4) Uani 1 1 d . U . . .
C143 C 0.5569(5) 1.7873(6) 0.9320(11) 0.096(6) Uani 1 1 d . U . . .
C01W C 0.7580(4) 1.3272(5) 0.9000(9) 0.079(5) Uani 1 1 d . U . . .
H01W H 0.781077 1.331828 0.930580 0.095 Uiso 1 1 calc R U . . .
C25 C 0.0719(4) 0.5950(6) 0.6473(7) 0.064(4) Uani 1 1 d . U . . .
H25 H 0.074764 0.581088 0.612228 0.077 Uiso 1 1 calc R U . . .
C100 C 0.3475(3) 1.2382(5) 0.5268(7) 0.057(3) Uani 1 1 d . U . . .
H100 H 0.351200 1.224500 0.492102 0.069 Uiso 1 1 calc R U . . .
C93 C 0.4776(4) 1.3247(5) 0.7539(7) 0.058(4) Uani 1 1 d . U . . .
C146 C 0.5276(5) 1.6559(5) 0.9837(11) 0.088(6) Uani 1 1 d . U . . .
C24 C 0.1027(4) 0.6173(6) 0.6920(7) 0.059(4) Uani 1 1 d . U . . .
C154 C 0.5155(5) 1.6060(5) 0.9896(10) 0.081(5) Uani 1 1 d . U . . .
H154 H 0.527858 1.579941 0.980006 0.097 Uiso 1 1 calc R U . . .
C11 C 0.2245(5) 0.6627(5) 0.4044(9) 0.072(4) Uani 1 1 d . U . . .
H11 H 0.219992 0.676608 0.440848 0.086 Uiso 1 1 calc R U . . .
C61 C 0.2586(5) 0.6608(6) 0.9609(9) 0.084(5) Uani 1 1 d . U . . .
H61 H 0.242637 0.642233 0.977142 0.101 Uiso 1 1 calc R U . . .
C124 C 0.2324(4) 1.2551(5) 0.6173(7) 0.065(4) Uani 1 1 d . U . . .
H124 H 0.242414 1.240795 0.653386 0.078 Uiso 1 1 calc R U . . .
C90 C 0.5143(3) 1.3450(6) 0.7704(6) 0.054(3) Uani 1 1 d . U . . .
C75 C 0.0191(6) 0.1186(6) 0.4729(11) 0.102(7) Uani 1 1 d . U . . .
C028 C 0.6663(6) 1.4774(8) 0.6866(9) 0.090(5) Uani 1 1 d . U . . .
H028 H 0.666259 1.449625 0.662384 0.108 Uiso 1 1 calc R U . . .
C37 C 0.1782(4) 0.6938(5) 0.9062(8) 0.066(4) Uani 1 1 d . U . . .
C43 C -0.0164(4) 0.6223(5) 0.7274(8) 0.068(4) Uani 1 1 d . U . . .
C32 C 0.0597(4) 0.6993(6) 0.8800(7) 0.058(4) Uani 1 1 d . U . . .
C89 C 0.5437(4) 1.3201(6) 0.8014(7) 0.066(4) Uani 1 1 d . U . . .
H89 H 0.538998 1.290111 0.812324 0.079 Uiso 1 1 calc R U . . .
C63 C 0.1278(4) 0.3927(6) 0.4137(8) 0.062(4) Uani 1 1 d . U . . .
N16 N 0.1236(3) 0.3614(5) 0.0818(6) 0.073(3) Uani 1 1 d . U . . .
C29 C 0.0288(3) 0.6647(6) 0.7986(7) 0.064(4) Uani 1 1 d . U . . .
C144 C 0.5474(5) 1.8326(7) 0.9400(11) 0.103(7) Uani 1 1 d D U . . .
C28 C 0.0240(4) 0.6381(6) 0.7514(8) 0.063(4) Uani 1 1 d . U . . .
N14 N 0.500000 1.6841(6) 1.000000 0.073(6) Uani 1 2 d S TU P . .
C138 C 0.6320(4) 1.5842(6) 0.9728(8) 0.071(4) Uani 1 1 d . U . . .
H138 H 0.649946 1.570209 1.002551 0.085 Uiso 1 1 calc R U . . .
C44 C -0.0227(4) 0.5748(5) 0.7386(9) 0.077(4) Uani 1 1 d . U . . .
H44 H -0.002734 0.554871 0.752997 0.092 Uiso 1 1 calc R U . . .
C02L C 0.6466(4) 1.5405(6) 0.7206(7) 0.073(4) Uani 1 1 d . U . . .
H02L H 0.628621 1.564481 0.725809 0.087 Uiso 1 1 calc R U . . .
C111 C 0.4581(4) 1.3618(5) 0.8304(7) 0.064(4) Uani 1 1 d . U . . .
H111 H 0.482010 1.371220 0.850523 0.076 Uiso 1 1 calc R U . . .
C94 C 0.4681(4) 1.2977(5) 0.6993(7) 0.068(4) Uani 1 1 d . U . . .
C31 C 0.0197(4) 0.6997(6) 0.8769(7) 0.065(4) Uani 1 1 d . U . . .
H31 H 0.008228 0.712545 0.905470 0.078 Uiso 1 1 calc R U . . .
C133 C 0.6293(4) 1.5727(6) 0.9128(7) 0.060(4) Uani 1 1 d . U . . .
C136 C 0.5795(4) 1.6332(6) 0.9423(8) 0.065(4) Uani 1 1 d . U . . .
C40 C 0.2255(5) 0.6511(8) 0.7896(9) 0.094(6) Uani 1 1 d . U . . .
H40 H 0.251165 0.657500 0.801020 0.113 Uiso 1 1 calc R U . . .
C02U C 0.6380(5) 1.4963(8) 0.6981(8) 0.097(7) Uani 1 1 d . U . . .
H02U H 0.612251 1.484711 0.684424 0.117 Uiso 1 1 calc R U . . .
C139 C 0.5546(4) 1.6704(5) 0.9577(8) 0.063(4) Uani 1 1 d . U . . .
C97 C 0.4413(4) 1.2615(6) 0.6233(8) 0.064(4) Uani 1 1 d . U . . .
C13 C 0.2176(6) 0.6483(5) 0.3093(9) 0.086(5) Uani 1 1 d . U . . .
H13 H 0.208381 0.652618 0.266470 0.103 Uiso 1 1 calc R U . . .
C20 C 0.1506(4) 0.5999(6) 0.6386(8) 0.067(4) Uani 1 1 d . U . . .
C30 C 0.0026(5) 0.6806(6) 0.8307(9) 0.074(5) Uani 1 1 d . U . . .
H30 H -0.023439 0.677295 0.818987 0.089 Uiso 1 1 calc R U . . .
C54 C 0.0501(7) 0.7908(8) 1.0295(10) 0.111(7) Uani 1 1 d . U . . .
H54 H 0.035826 0.817389 1.029560 0.133 Uiso 1 1 calc R U . . .
C131 C 0.3030(4) 1.4105(6) 1.0043(6) 0.052(3) Uani 1 1 d . U . . .
C95 C 0.4976(4) 1.2855(7) 0.6718(8) 0.078(5) Uani 1 1 d . U . . .
H95 H 0.523045 1.292834 0.683588 0.093 Uiso 1 1 calc R U . . .
C12 C 0.2021(4) 0.6641(4) 0.3543(9) 0.072(4) Uani 1 1 d . U . . .
H12 H 0.177686 0.679795 0.347330 0.087 Uiso 1 1 calc R U . . .
C126 C 0.3528(4) 1.3414(6) 0.9086(9) 0.074(5) Uani 1 1 d . U . . .
H126 H 0.366837 1.314296 0.911623 0.089 Uiso 1 1 calc R U . . .
C140 C 0.5623(4) 1.7138(7) 0.9465(10) 0.080(5) Uani 1 1 d . U . . .
C130 C 0.3330(5) 1.4085(6) 0.8620(9) 0.083(5) Uani 1 1 d . U . . .
H130 H 0.332595 1.428616 0.830526 0.099 Uiso 1 1 calc R U . . .
N4 N 0.0871(3) 0.6373(4) 0.7354(6) 0.057(3) Uani 1 1 d . U . . .
C127 C 0.3376(5) 1.3541(7) 0.9552(8) 0.078(5) Uani 1 1 d . U . . .
H127 H 0.338476 1.334238 0.987141 0.093 Uiso 1 1 calc R U . . .
C42 C 0.1658(4) 0.6337(6) 0.7332(8) 0.070(4) Uani 1 1 d . U . . .
C109 C 0.3985(4) 1.3474(5) 0.8079(7) 0.059(4) Uani 1 1 d . U . . .
C107 C 0.3312(4) 1.3321(7) 0.7602(7) 0.067(4) Uani 1 1 d . U . . .
N2 N 0.0407(4) 0.2143(6) 0.4568(8) 0.085(5) Uani 1 1 d . U . . .
C52 C 0.0741(6) 0.7237(9) 1.0785(10) 0.104(6) Uani 1 1 d . U . . .
H52 H 0.079657 0.706837 1.113620 0.124 Uiso 1 1 calc R U . . .
C45 C -0.0572(4) 0.5607(6) 0.7279(9) 0.081(5) Uani 1 1 d . U . . .
H45 H -0.062216 0.531441 0.740750 0.097 Uiso 1 1 calc R U . . .
C71 C 0.0911(5) 0.2349(7) 0.4173(10) 0.091(6) Uani 1 1 d . U . . .
H71 H 0.110010 0.252748 0.407125 0.109 Uiso 1 1 calc R U . . .
C125 C 0.3485(4) 1.3659(6) 0.8599(7) 0.065(4) Uani 1 1 d . U . . .
C72 C 0.0860(5) 0.1893(6) 0.4117(9) 0.087(5) Uani 1 1 d . U . . .
H72 H 0.100041 0.169472 0.393377 0.105 Uiso 1 1 calc R U . . .
C26 C 0.0425(4) 0.5978(5) 0.6637(7) 0.062(4) Uani 1 1 d . U . . .
H26 H 0.019730 0.584414 0.645077 0.075 Uiso 1 1 calc R U . . .
C106 C 0.2950(4) 1.3379(7) 0.7615(8) 0.078(5) Uani 1 1 d . U . . .
H106 H 0.284958 1.349802 0.792066 0.094 Uiso 1 1 calc R U . . .
C129 C 0.3184(5) 1.4227(6) 0.9067(9) 0.082(5) Uani 1 1 d . U . . .
H129 H 0.306305 1.451083 0.905053 0.098 Uiso 1 1 calc R U . . .
C48 C -0.0451(4) 0.6471(6) 0.6960(8) 0.072(5) Uani 1 1 d . U . . .
H48 H -0.041296 0.676951 0.683660 0.086 Uiso 1 1 calc R U . . .
C03P C 0.7559(4) 1.3319(5) 0.8416(8) 0.070(4) Uani 1 1 d . U . . .
H03P H 0.776665 1.341314 0.823533 0.084 Uiso 1 1 calc R U . . .
C66 C 0.0786(4) 0.3284(6) 0.4410(9) 0.074(5) Uani 1 1 d . U . . .
C53 C 0.0577(6) 0.7670(8) 1.0739(9) 0.097(6) Uani 1 1 d . U . . .
H53 H 0.052018 0.779135 1.108164 0.116 Uiso 1 1 calc R U . . .
C03S C 0.6973(5) 1.5050(8) 0.7089(8) 0.097(7) Uani 1 1 d . U . . .
H03S H 0.722486 1.502486 0.700387 0.116 Uiso 1 1 calc R U . . .
C22 C 0.1823(5) 0.5443(6) 0.5936(8) 0.079(5) Uani 1 1 d . U . . .
H22 H 0.194844 0.516277 0.594774 0.094 Uiso 1 1 calc R U . . .
C128 C 0.3214(4) 1.3953(5) 0.9542(8) 0.065(4) Uani 1 1 d . U . . .
C03W C 0.7936(5) 1.5273(7) 0.9521(10) 0.094(6) Uani 1 1 d . U . . .
H03W H 0.809004 1.531690 0.922682 0.113 Uiso 1 1 calc R U . . .
C64 C 0.0997(4) 0.3780(7) 0.3686(10) 0.094(6) Uani 1 1 d . U . . .
H64 H 0.097158 0.388820 0.329996 0.112 Uiso 1 1 calc R U . . .
C69 C 0.0534(4) 0.2955(6) 0.4569(10) 0.076(5) Uani 1 1 d . U . . .
C67 C 0.1044(4) 0.3495(5) 0.4833(8) 0.070(4) Uani 1 1 d . U . . .
H67 H 0.105364 0.343071 0.523132 0.084 Uiso 1 1 calc R U . . .
C6 C 0.2927(3) 0.4406(7) 0.4501(7) 0.076(5) Uani 1 1 d . U . . .
H6 H 0.308167 0.436584 0.420715 0.092 Uiso 1 1 calc R U . . .
C14 C 0.2546(6) 0.6313(7) 0.3412(12) 0.098(7) Uani 1 1 d . U . . .
H14 H 0.275180 0.621642 0.322754 0.118 Uiso 1 1 calc R U . . .
C49 C -0.1235(4) 0.5681(5) 0.6879(8) 0.059(4) Uani 1 1 d . U . . .
C108 C 0.3599(4) 1.3470(6) 0.8056(8) 0.060(4) Uani 1 1 d . U . . .
C137 C 0.6082(4) 1.6158(7) 0.9861(8) 0.092(6) Uani 1 1 d . U . . .
H137 H 0.610973 1.625898 1.025029 0.111 Uiso 1 1 calc R U . . .
C103 C 0.2950(4) 1.2849(5) 0.6216(7) 0.056(4) Uani 1 1 d . U . . .
C047 C 0.7574(5) 1.5434(6) 1.0094(10) 0.088(6) Uani 1 1 d . U . . .
H047 H 0.742194 1.561369 1.031584 0.106 Uiso 1 1 calc R U . . .
C115 C 0.4335(5) 1.2386(8) 0.4266(9) 0.086(5) Uani 1 1 d . U . . .
H115 H 0.433445 1.258909 0.395407 0.103 Uiso 1 1 calc R U . . .
C116 C 0.4474(4) 1.1958(7) 0.4230(8) 0.083(5) Uani 1 1 d . U . . .
H116 H 0.454242 1.184951 0.388965 0.100 Uiso 1 1 calc R U . . .
C118 C 0.4410(4) 1.1866(6) 0.5248(8) 0.070(4) Uani 1 1 d . U . . .
H118 H 0.445780 1.169282 0.559654 0.084 Uiso 1 1 calc R U . . .
C98 C 0.4109(5) 1.2478(6) 0.5741(8) 0.064(4) Uani 1 1 d . U . . .
C96 C 0.4793(4) 1.2597(7) 0.6225(9) 0.083(5) Uani 1 1 d . U . . .
H96 H 0.490395 1.244585 0.595133 0.100 Uiso 1 1 calc R U . . .
C99 C 0.3747(4) 1.2509(5) 0.5746(7) 0.063(4) Uani 1 1 d . U . . .
C35 C 0.1539(5) 0.7280(6) 0.9765(9) 0.086(6) Uani 1 1 d . U . . .
H35 H 0.150705 0.742739 1.010860 0.104 Uiso 1 1 calc R U . . .
C51 C 0.0808(5) 0.7090(6) 1.0284(8) 0.082(5) Uani 1 1 d . U . . .
H51 H 0.089490 0.678921 1.026485 0.098 Uiso 1 1 calc R U . . .
N13 N 0.500000 1.8174(8) 1.000000 0.092(7) Uani 1 2 d S TU P . .
C141 C 0.5886(5) 1.7271(7) 0.9160(10) 0.091(6) Uani 1 1 d . U . . .
H141 H 0.605680 1.707377 0.904108 0.109 Uiso 1 1 calc R U . . .
C04F C 0.6809(6) 1.5447(5) 0.7274(7) 0.083(5) Uani 1 1 d . U . . .
H04F H 0.694527 1.573679 0.738434 0.099 Uiso 1 1 calc R U . . .
C101 C 0.3136(4) 1.2493(6) 0.5395(8) 0.073(5) Uani 1 1 d . U . . .
H101 H 0.289685 1.245320 0.515153 0.087 Uiso 1 1 calc R U . . .
C119 C 0.2546(3) 1.2798(6) 0.5943(8) 0.065(4) Uani 1 1 d . U . . .
C87 C 0.5869(4) 1.3804(5) 0.7996(7) 0.057(4) Uani 1 1 d . U . . .
C70 C 0.0599(4) 0.2499(6) 0.4434(9) 0.074(5) Uani 1 1 d . U . . .
C110 C 0.4234(4) 1.3690(6) 0.8482(7) 0.064(4) Uani 1 1 d . U . . .
H110 H 0.419474 1.385267 0.881025 0.077 Uiso 1 1 calc R U . . .
C18 C 0.1604(4) 0.6116(6) 0.5419(8) 0.074(5) Uani 1 1 d . U . . .
H18 H 0.156070 0.628413 0.506724 0.089 Uiso 1 1 calc R U . . .
C135 C 0.5789(5) 1.6254(8) 0.8871(10) 0.090(5) Uani 1 1 d . U . . .
H135 H 0.562285 1.641299 0.857390 0.108 Uiso 1 1 calc R U . . .
C122 C 0.1813(4) 1.2710(7) 0.5395(10) 0.096(6) Uani 1 1 d . U . . .
H122 H 0.156405 1.266118 0.519547 0.115 Uiso 1 1 calc R U . . .
C65 C 0.0744(5) 0.3453(9) 0.3836(11) 0.102(7) Uani 1 1 d . U . . .
H65 H 0.054356 0.334827 0.354106 0.122 Uiso 1 1 calc R U . . .
C62 C 0.1556(4) 0.4254(5) 0.3954(8) 0.059(4) Uani 1 1 d . U . . .
C55 C 0.0628(6) 0.7783(7) 0.9768(9) 0.096(6) Uani 1 1 d . U . . .
H55 H 0.062081 0.798085 0.944824 0.116 Uiso 1 1 calc R U . . .
C21 C 0.1679(5) 0.5566(7) 0.6422(8) 0.084(5) Uani 1 1 d . U . . .
H21 H 0.169549 0.537328 0.674876 0.101 Uiso 1 1 calc R U . . .
C4 C 0.1893(5) 0.4232(7) 0.2328(8) 0.099(7) Uani 1 1 d . U . . .
H4 H 0.206043 0.396843 0.245192 0.119 Uiso 1 1 calc R U . . .
C04T C 0.7678(5) 1.5580(6) 0.9635(7) 0.072(5) Uani 1 1 d . U . . .
H04T H 0.762223 1.588348 0.944999 0.086 Uiso 1 1 calc R U . . .
C50 C 0.0758(5) 0.7355(7) 0.9793(8) 0.077(5) Uani 1 1 d . U . . .
C9 C 0.2753(5) 0.4610(6) 0.5314(7) 0.077(5) Uani 1 1 d . U . . .
H9 H 0.273158 0.476932 0.567961 0.093 Uiso 1 1 calc R U . . .
C134 C 0.6036(5) 1.5924(7) 0.8727(8) 0.084(5) Uani 1 1 d . U . . .
H134 H 0.601431 1.584477 0.833040 0.101 Uiso 1 1 calc R U . . .
C88 C 0.5780(4) 1.3356(5) 0.8166(8) 0.062(4) Uani 1 1 d . U . . .
H88 H 0.596838 1.317144 0.838864 0.074 Uiso 1 1 calc R U . . .
C58 C 0.3058(5) 0.7136(8) 0.9231(14) 0.118(8) Uani 1 1 d . U . . .
H58 H 0.323422 0.734716 0.915283 0.142 Uiso 1 1 calc R U . . .
C114 C 0.4193(5) 1.2541(8) 0.4744(9) 0.096(6) Uani 1 1 d . U . . .
H114 H 0.406140 1.281851 0.471461 0.116 Uiso 1 1 calc R U . . .
C68 C 0.1299(4) 0.3813(7) 0.4679(9) 0.081(5) Uani 1 1 d . U . . .
H68 H 0.148536 0.394189 0.497602 0.097 Uiso 1 1 calc R U . . .
C19 C 0.1476(5) 0.6287(7) 0.5903(8) 0.075(5) Uani 1 1 d . U . . .
H19 H 0.137388 0.658172 0.589990 0.090 Uiso 1 1 calc R U . . .
C60 C 0.2927(8) 0.6642(12) 0.9873(15) 0.146(11) Uani 1 1 d . U . . .
H60 H 0.301111 0.650296 1.024172 0.175 Uiso 1 1 calc R U . . .
C76 C 0.0120(5) 0.0711(5) 0.4893(14) 0.114(9) Uani 1 1 d . U . . .
H76 H 0.025646 0.045246 0.482681 0.136 Uiso 1 1 calc R U . . .
C41 C 0.2075(5) 0.6323(8) 0.7391(10) 0.098(7) Uani 1 1 d . U . . .
H41 H 0.219396 0.619893 0.710828 0.118 Uiso 1 1 calc R U . . .
C056 C 0.7023(5) 1.3008(7) 0.8483(13) 0.114(8) Uani 1 1 d . U . . .
H056 H 0.679503 1.281860 0.836368 0.137 Uiso 1 1 calc R U . . .
C10 C 0.2970(5) 0.4782(7) 0.4959(10) 0.085(5) Uani 1 1 d . U . . .
H10 H 0.315573 0.503234 0.503876 0.102 Uiso 1 1 calc R U . . .
C121 C 0.2029(5) 1.3003(7) 0.5155(8) 0.087(5) Uani 1 1 d . U . . .
H121 H 0.193002 1.317486 0.481620 0.105 Uiso 1 1 calc R U . . .
C57 C 0.2690(4) 0.7140(6) 0.8870(10) 0.085(6) Uani 1 1 d . U . . .
H57 H 0.261999 0.732199 0.853185 0.101 Uiso 1 1 calc R U . . .
C77 C 0.0230(3) 0.3100(5) 0.4804(7) 0.060(4) Uani 1 1 d . U . . .
C92 C 0.5570(4) 1.4073(7) 0.7677(9) 0.091(6) Uani 1 1 d . U . . .
H92 H 0.559972 1.438086 0.758137 0.109 Uiso 1 1 calc R U . . .
C05E C 0.7272(5) 1.3097(5) 0.9099(8) 0.076(5) Uani 1 1 d . U . . .
H05E H 0.723591 1.297054 0.947577 0.091 Uiso 1 1 calc R U . . .
C05G C 0.7246(7) 1.3206(7) 0.8145(8) 0.094(6) Uani 1 1 d . U . . .
H05G H 0.717774 1.320010 0.771049 0.113 Uiso 1 1 calc R U . . .
C3 C 0.1991(5) 0.4621(7) 0.2063(10) 0.093(6) Uani 1 1 d . U . . .
H3 H 0.224284 0.467925 0.199260 0.112 Uiso 1 1 calc R U . . .
C120 C 0.2411(5) 1.3032(8) 0.5447(9) 0.090(6) Uani 1 1 d . U . . .
H120 H 0.257282 1.321871 0.528911 0.108 Uiso 1 1 calc R U . . .
C27 C 0.0490(4) 0.6264(5) 0.7188(7) 0.057(4) Uani 1 1 d . U . . .
C147 C 0.5654(4) 1.8672(5) 0.9100(7) 0.111(7) Uani 1 1 d DG U . . .
C152 C 0.5576(6) 1.8708(7) 0.8497(7) 0.234(15) Uani 1 1 d G U . . .
H152 H 0.539128 1.852307 0.826668 0.281 Uiso 1 1 calc R U . . .
C151 C 0.5770(7) 1.9016(8) 0.8232(7) 0.244(16) Uani 1 1 d G U . . .
H151 H 0.571681 1.904087 0.782039 0.293 Uiso 1 1 calc R U . . .
C150 C 0.6040(5) 1.9287(7) 0.8569(10) 0.200(14) Uani 1 1 d G U . . .
H150 H 0.617262 1.949708 0.838827 0.240 Uiso 1 1 calc R U . . .
C149 C 0.6118(4) 1.9250(6) 0.9172(10) 0.184(12) Uani 1 1 d G U . . .
H149 H 0.630290 1.943550 0.940244 0.220 Uiso 1 1 calc R U . . .
C148 C 0.5924(4) 1.8943(6) 0.9437(7) 0.156(10) Uani 1 1 d G U . . .
H148 H 0.597737 1.891770 0.984874 0.187 Uiso 1 1 calc R U . . .
C104 C 0.3034(4) 1.3019(6) 0.6786(8) 0.065(4) Uani 1 1 d . U . . .
C123 C 0.1949(4) 1.2481(6) 0.5927(8) 0.072(4) Uani 1 1 d . U . . .
H123 H 0.179636 1.229382 0.610290 0.087 Uiso 1 1 calc R U . . .
C165 C 0.1465(4) 0.3981(7) 0.0778(7) 0.080(5) Uani 1 1 d . U . . .
H165 H 0.140317 0.427058 0.090221 0.097 Uiso 1 1 calc R U . . .
C1 C 0.1368(5) 0.4637(8) 0.2045(8) 0.094(6) Uani 1 1 d . U . . .
H1 H 0.110069 0.471369 0.190612 0.113 Uiso 1 1 calc R U . . .
C153 C 0.5127(5) 1.8971(7) 0.9766(14) 0.135(11) Uani 1 1 d . U . . .
H153 H 0.520915 1.921941 0.957330 0.163 Uiso 1 1 calc R U . . .
C166 C 0.1308(5) 0.3194(5) 0.0693(12) 0.119(8) Uani 1 1 d . U . . .
H16A H 0.110750 0.299650 0.075355 0.178 Uiso 1 1 calc R U . . .
H16B H 0.132734 0.317620 0.028593 0.178 Uiso 1 1 calc R U . . .
H16C H 0.154111 0.309777 0.094611 0.178 Uiso 1 1 calc R U . . .
C105 C 0.2763(4) 1.3224(6) 0.7076(9) 0.078(5) Uani 1 1 d . U . . .
H105 H 0.250423 1.324556 0.692143 0.094 Uiso 1 1 calc R U . . .
C142 C 0.5864(5) 1.7704(9) 0.9061(13) 0.122(8) Uani 1 1 d . U . . .
H142 H 0.601256 1.787596 0.885881 0.146 Uiso 1 1 calc R U . . .
C2 C 0.1709(6) 0.4902(7) 0.1917(7) 0.082(5) Uani 1 1 d . U . . .
H2 H 0.170136 0.518463 0.168228 0.099 Uiso 1 1 calc R U . . .
C15 C 0.2582(5) 0.6416(6) 0.3981(9) 0.084(5) Uani 1 1 d . U . . .
H15 H 0.281439 0.639279 0.428894 0.100 Uiso 1 1 calc R U . . .
C5 C 0.1519(6) 0.4237(6) 0.2319(8) 0.092(6) Uani 1 1 d . U . . .
H5 H 0.137358 0.397510 0.241843 0.111 Uiso 1 1 calc R U . . .
C91 C 0.5219(4) 1.3838(7) 0.7514(9) 0.093(6) Uani 1 1 d . U . . .
H91 H 0.502714 1.398415 0.724196 0.112 Uiso 1 1 calc R U . . .
C74 C 0.0432(6) 0.1295(7) 0.4404(11) 0.112(8) Uani 1 1 d . U . . .
C145 C 0.5197(5) 1.8502(6) 0.9716(12) 0.108(7) Uani 1 1 d . U . . .
C78 C 0.0159(4) 0.3532(5) 0.4882(10) 0.080(5) Uani 1 1 d . U . . .
H78 H 0.029364 0.378734 0.479784 0.096 Uiso 1 1 calc R U . . .
C73 C 0.0555(5) 0.1755(7) 0.4382(10) 0.087(5) Uani 1 1 d . U . . .
C59 C 0.3154(8) 0.6865(11) 0.9640(15) 0.131(9) Uani 1 1 d . U . . .
H59 H 0.341069 0.682033 0.979010 0.157 Uiso 1 1 calc R U . . .
C164 C 0.0927(4) 0.3692(10) 0.1094(9) 0.124(9) Uani 1 1 d . U . . .
H16D H 0.090505 0.401684 0.116217 0.185 Uiso 1 1 calc R U . . .
H16E H 0.069871 0.358240 0.083943 0.185 Uiso 1 1 calc R U . . .
H16F H 0.097028 0.353104 0.146555 0.185 Uiso 1 1 calc R U . . .
Cl4 Cl 0.22818(14) 0.58813(18) 0.1851(2) 0.0850(14) Uani 1 1 d . . . . .
Cl5 Cl 0.27121(14) 0.37795(17) 0.3143(2) 0.0859(15) Uani 1 1 d . . . . .
O301 O 0.3245(3) 0.5744(5) 0.4411(6) 0.084(4) Uani 1 1 d . U . . .
N17 N 0.3751(5) 0.5989(7) 0.4133(10) 0.117(7) Uani 1 1 d . U . . .
C163 C 0.3522(4) 0.5688(6) 0.4218(10) 0.090(6) Uani 1 1 d . U . . .
H163 H 0.357207 0.538636 0.412076 0.108 Uiso 1 1 calc R U . . .
C161 C 0.4100(5) 0.5917(8) 0.3922(10) 0.116(8) Uani 1 1 d . U . . .
H16G H 0.422026 0.620935 0.389769 0.174 Uiso 1 1 calc R U . . .
H16H H 0.426681 0.572023 0.419429 0.174 Uiso 1 1 calc R U . . .
H16I H 0.404057 0.577624 0.353679 0.174 Uiso 1 1 calc R U . . .
C162 C 0.3673(8) 0.6520(10) 0.4236(19) 0.222(19) Uani 1 1 d . U . . .
H16J H 0.387487 0.670298 0.415061 0.333 Uiso 1 1 calc R U . . .
H16K H 0.343928 0.661088 0.397695 0.333 Uiso 1 1 calc R U . . .
H16L H 0.365715 0.656761 0.464075 0.333 Uiso 1 1 calc R U . . .
C117 C 0.4508(4) 1.1682(6) 0.4758(8) 0.077(4) Uani 1 1 d . U . . .
H117 H 0.459548 1.137958 0.476486 0.093 Uiso 1 1 calc R U . . .
C80 C 0.0876(5) 0.0637(6) 0.4338(6) 0.172(12) Uani 1 1 d G U . . .
H80 H 0.089119 0.060256 0.474305 0.206 Uiso 1 1 calc R U . . .
C81 C 0.1080(5) 0.0356(5) 0.4056(8) 0.164(11) Uani 1 1 d G U . . .
H81 H 0.123447 0.012894 0.426738 0.197 Uiso 1 1 calc R U . . .
C82 C 0.1059(5) 0.0407(6) 0.3463(8) 0.207(14) Uani 1 1 d G U . . .
H82 H 0.119808 0.021491 0.326987 0.248 Uiso 1 1 calc R U . . .
C83 C 0.0833(5) 0.0740(6) 0.3153(7) 0.170(11) Uani 1 1 d G U . . .
H83 H 0.081841 0.077451 0.274803 0.205 Uiso 1 1 calc R U . . .
C84 C 0.0629(4) 0.1021(4) 0.3436(8) 0.154(10) Uani 1 1 d G U . . .
H84 H 0.047513 0.124814 0.322370 0.185 Uiso 1 1 calc R U . . .
C79 C 0.0651(4) 0.0970(5) 0.4028(8) 0.141(10) Uani 1 1 d G U . . .
C160 C 0.1568(9) 2.5399(11) 0.8278(17) 0.28(2) Uani 1 1 d D U . . .
H160 H 0.182635 2.542747 0.843078 0.340 Uiso 1 1 calc R U . . .
O24 O 0.1331(9) 0.9031(9) 1.3691(19) 0.35(2) Uani 1 1 d . U . . .
O22 O 0.6865(8) 1.6834(10) 0.7748(14) 0.267(14) Uani 1 1 d . U . . .
O27 O 0.1683(9) 0.2914(10) 0.2893(15) 0.278(15) Uani 1 1 d . U . . .
C85 C 0.7983(5) 1.4956(6) 0.9904(11) 0.089(6) Uani 1 1 d . U . . .
H85 H 0.817384 1.471486 0.991858 0.107 Uiso 1 1 calc R U . . .
C167 C 0.7761(5) 1.4975(7) 1.0301(9) 0.097(7) Uani 1 1 d . U . . .
H167 H 0.778257 1.481242 1.067871 0.116 Uiso 1 1 calc R U . . .
C158 C 0.0892(6) 2.5498(8) 0.8346(14) 0.208(16) Uani 1 1 d D U . . .
H15A H 0.076541 2.563456 0.862721 0.312 Uiso 1 1 calc R U . . .
H15B H 0.081274 2.564842 0.796911 0.312 Uiso 1 1 calc R U . . .
H15C H 0.082927 2.517583 0.830369 0.312 Uiso 1 1 calc R U . . .
C159 C 0.1415(8) 2.5740(8) 0.9127(12) 0.202(16) Uani 1 1 d D U . . .
H15D H 0.168578 2.575524 0.921124 0.303 Uiso 1 1 calc R U . . .
H15E H 0.131415 2.604474 0.914045 0.303 Uiso 1 1 calc R U . . .
H15F H 0.133694 2.554908 0.941738 0.303 Uiso 1 1 calc R U . . .
O28 O 0.1382(13) 2.5187(13) 0.7699(16) 0.46(3) Uani 1 1 d D U . . .
N18 N 0.1279(7) 2.5547(9) 0.8546(12) 0.254(19) Uani 1 1 d D U . . .
O21 O 0.2038(8) 1.1487(8) 0.4170(11) 0.247(12) Uani 1 1 d . U . . .
O23 O 0.7941(9) 1.3446(11) 1.0883(15) 0.278(15) Uani 1 1 d . U . . .
O25 O 0.1292(9) 0.6261(9) 0.1757(11) 0.278(14) Uani 1 1 d D U . . .
N15 N 0.1686(11) 0.6760(13) 0.1390(16) 0.36(3) Uani 1 1 d D U . . .
C156 C 0.1454(11) 0.6360(14) 0.1227(16) 0.33(3) Uani 1 1 d D U . . .
H156 H 0.141390 0.619807 0.087064 0.396 Uiso 1 1 calc R U . . .
C155 C 0.1978(13) 0.6884(19) 0.1074(15) 0.42(4) Uani 1 1 d D U . . .
H15G H 0.210316 0.715946 0.124342 0.631 Uiso 1 1 calc R U . . .
H15H H 0.215762 0.663711 0.110806 0.631 Uiso 1 1 calc R U . . .
H15I H 0.186455 0.693570 0.066286 0.631 Uiso 1 1 calc R U . . .
C157 C 0.1664(16) 0.7108(18) 0.1825(17) 0.48(4) Uani 1 1 d D U . . .
H15J H 0.185912 0.733279 0.183134 0.715 Uiso 1 1 calc R U . . .
H15K H 0.142224 0.725639 0.172448 0.715 Uiso 1 1 calc R U . . .
H15L H 0.169691 0.696764 0.220928 0.715 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
Zr1 O1 2.041(11) . ?
Zr1 O2 2.073(10) . ?
Zr1 O8 2.164(8) . ?
Zr1 O3 2.188(11) . ?
Zr1 O9 2.242(9) 2_556 ?
Zr1 C5 2.467(14) . ?
Zr1 C2 2.486(17) . ?
Zr1 C1 2.493(16) . ?
Zr1 C4 2.498(14) . ?
Zr1 C3 2.565(19) . ?
Zr1 Zr3 3.3473(19) . ?
Zr1 Zr2 3.351(2) . ?
Zr2 O1 2.050(11) . ?
Zr2 O7 2.070(10) . ?
Zr2 O8 2.123(10) . ?
Zr2 O5 2.190(10) . ?
Zr2 O4 2.217(11) . ?
Zr2 C7 2.479(15) . ?
Zr2 C6 2.501(13) . ?
Zr2 C8 2.524(17) . ?
Zr2 C10 2.551(18) . ?
Zr2 C9 2.572(16) . ?
Zr2 Zr3 3.346(2) . ?
Zr3 O1 2.113(10) . ?
Zr3 O2 2.155(10) . ?
Zr3 O6 2.156(10) . ?
Zr3 O10 2.183(8) 2_556 ?
Zr3 O7 2.193(9) . ?
Zr3 C14 2.484(18) . ?
Zr3 C12 2.524(13) . ?
Zr3 C13 2.549(17) . ?
Zr3 C15 2.556(18) . ?
Zr3 C11 2.596(16) . ?
Zr4 O11 2.109(9) . ?
Zr4 O14 2.115(12) . ?
Zr4 O13 2.176(10) . ?
Zr4 O19 2.198(11) 2_657 ?
Zr4 O15 2.218(10) . ?
Zr4 C047 2.511(17) . ?
Zr4 C167 2.527(16) . ?
Zr4 C04T 2.548(17) . ?
Zr4 C85 2.562(15) . ?
Zr4 C03W 2.566(17) . ?
Zr4 Zr5 3.337(2) . ?
Zr4 Zr6 3.348(2) . ?
Zr5 O11 2.036(10) . ?
Zr5 O13 2.056(10) . ?
Zr5 O12 2.092(12) . ?
Zr5 O18 2.183(11) . ?
Zr5 O20 2.220(11) 2_657 ?
Zr5 C05E 2.452(13) . ?
Zr5 C05G 2.471(17) . ?
Zr5 C01W 2.481(13) . ?
Zr5 C03P 2.551(16) . ?
Zr5 C056 2.56(2) . ?
Zr5 Zr6 3.3412(19) . ?
Zr6 O14 2.089(11) . ?
Zr6 O11 2.102(9) . ?
Zr6 O17 2.162(10) . ?
Zr6 O12 2.189(11) . ?
Zr6 O16 2.190(11) . ?
Zr6 C03S 2.495(16) . ?
Zr6 C02U 2.563(18) . ?
Zr6 C04F 2.573(17) . ?
Zr6 C028 2.59(2) . ?
Zr6 C02L 2.659(17) . ?
Fe3 N9 2.010(13) . ?
Fe3 N11 2.038(11) . ?
Fe3 N8 2.077(14) . ?
Fe3 N10 2.104(12) . ?
Fe3 Cl2 2.218(6) . ?
Fe2 N4 2.014(13) . ?
Fe2 N5 2.098(11) . ?
Fe2 N6 2.107(13) . ?
Fe2 N7 2.113(10) . ?
Fe2 Cl1 2.229(5) . ?
Fe1 N2 1.998(15) . ?
Fe1 N2 1.998(15) 2_556 ?
Fe1 N3 2.04(2) . ?
Fe1 N1 2.08(2) . ?
Fe4 N13 1.91(2) . ?
Fe4 N12 2.025(15) 2_657 ?
Fe4 N12 2.025(15) . ?
Fe4 N14 2.033(18) . ?
Fe4 Cl3 2.467(7) . ?
Fe4 Cl3 2.467(7) 2_657 ?
O15 C132 1.284(18) . ?
O6 C16 1.29(2) . ?
O18 C86 1.258(17) . ?
N10 C109 1.328(18) . ?
N10 C112 1.328(18) . ?
O3 C62 1.240(19) . ?
O19 C131 1.185(18) . ?
O9 C49 1.275(18) . ?
O17 C86 1.274(18) . ?
O10 C49 1.265(18) . ?
O5 C16 1.337(17) . ?
O16 C132 1.279(19) . ?
N8 C99 1.37(2) . ?
N8 C102 1.389(18) . ?
C112 C111 1.31(2) . ?
C112 C93 1.40(2) . ?
C8 C9 1.30(2) . ?
C8 C7 1.43(2) . ?
C8 H8 1.0000 . ?
C38 C39 1.33(2) . ?
C38 C37 1.41(2) . ?
C38 C56 1.51(2) . ?
N5 C32 1.333(19) . ?
N5 C29 1.443(16) . ?
N3 C77 1.343(19) . ?
N3 C77 1.343(19) 2_556 ?
O20 C131 1.248(18) . ?
N11 C94 1.30(2) . ?
N11 C97 1.43(2) . ?
N7 C39 1.39(2) . ?
N7 C42 1.42(2) . ?
O26 C165 1.226(18) . ?
C46 C47 1.31(2) . ?
C46 C45 1.34(2) . ?
C46 C49 1.48(2) . ?
O4 C62 1.261(18) . ?
C36 C35 1.35(2) . ?
C36 C37 1.47(2) . ?
C36 H36 0.9500 . ?
C39 C40 1.43(2) . ?
C34 N6 1.400(17) . ?
C34 C33 1.401(19) . ?
C34 C35 1.52(2) . ?
C33 C32 1.32(2) . ?
C33 C50 1.58(2) . ?
C86 C87 1.489(17) . ?
N1 C75 1.28(3) . ?
N1 C75 1.28(3) 2_556 ?
N6 C37 1.379(18) . ?
C56 C57 1.43(2) . ?
C56 C61 1.44(3) . ?
C113 C118 1.39(2) . ?
C113 C114 1.39(3) . ?
C113 C98 1.47(2) . ?
C47 C48 1.414(19) . ?
C47 H47 0.9500 . ?
C132 C133 1.45(2) . ?
C17 C22 1.36(2) . ?
C17 C18 1.40(2) . ?
C17 C16 1.42(2) . ?
N9 C107 1.39(2) . ?
N9 C104 1.39(2) . ?
N12 C143 1.37(2) . ?
N12 C140 1.43(2) . ?
C102 C103 1.391(19) . ?
C102 C101 1.39(2) . ?
C7 C6 1.39(2) . ?
C7 H7 1.0000 . ?
C23 C42 1.34(3) . ?
C23 C24 1.38(2) . ?
C23 C20 1.45(2) . ?
C143 C144 1.41(3) . ?
C143 C142 1.46(3) . ?
C01W C05E 1.32(2) . ?
C01W C03P 1.37(3) . ?
C01W H01W 1.0000 . ?
C25 C26 1.24(2) . ?
C25 C24 1.53(2) . ?
C25 H25 0.9500 . ?
C100 C99 1.39(2) . ?
C100 C101 1.39(2) . ?
C100 H100 0.9500 . ?
C93 C90 1.464(19) . ?
C93 C94 1.49(2) . ?
C146 C139 1.35(2) . ?
C146 N14 1.44(2) . ?
C146 C154 1.56(2) . ?
C24 N4 1.411(19) . ?
C154 C154 1.34(3) 2_657 ?
C154 H154 0.9500 . ?
C11 C12 1.29(2) . ?
C11 C15 1.44(2) . ?
C11 H11 1.0000 . ?
C61 C60 1.28(3) . ?
C61 H61 0.9500 . ?
C124 C119 1.31(2) . ?
C124 C123 1.400(19) . ?
C124 H124 0.9500 . ?
C90 C91 1.29(2) . ?
C90 C89 1.38(2) . ?
C75 C74 1.34(3) . ?
C75 C76 1.50(2) . ?
C028 C02U 1.27(3) . ?
C028 C03S 1.42(3) . ?
C028 H028 1.0000 . ?
C43 C48 1.37(2) . ?
C43 C44 1.46(2) . ?
C43 C28 1.55(2) . ?
C32 C31 1.470(18) . ?
C89 C88 1.33(2) . ?
C89 H89 0.9500 . ?
C63 C68 1.31(3) . ?
C63 C64 1.39(2) . ?
C63 C62 1.544(19) . ?
N16 C166 1.32(2) . ?
N16 C165 1.40(2) . ?
N16 C164 1.45(2) . ?
C29 C28 1.34(2) . ?
C29 C30 1.43(2) . ?
C144 C147 1.485(18) . ?
C144 C145 1.49(3) . ?
C28 C27 1.37(2) . ?
C138 C137 1.37(2) . ?
C138 C133 1.44(2) . ?
C138 H138 0.9500 . ?
C44 C45 1.32(2) . ?
C44 H44 0.9500 . ?
C02L C04F 1.25(2) . ?
C02L C02U 1.42(3) . ?
C02L H02L 1.0000 . ?
C111 C110 1.45(2) . ?
C111 H111 0.9500 . ?
C94 C95 1.436(18) . ?
C31 C30 1.27(2) . ?
C31 H31 0.9500 . ?
C133 C134 1.32(2) . ?
C136 C135 1.32(3) . ?
C136 C137 1.41(2) . ?
C136 C139 1.532(19) . ?
C40 C41 1.35(3) . ?
C40 H40 0.9500 . ?
C02U H02U 1.0000 . ?
C139 C140 1.35(2) . ?
C97 C96 1.42(2) . ?
C97 C98 1.49(2) . ?
C13 C12 1.39(3) . ?
C13 C14 1.50(3) . ?
C13 H13 1.0000 . ?
C20 C19 1.41(3) . ?
C20 C21 1.43(3) . ?
C30 H30 0.9500 . ?
C54 C53 1.24(3) . ?
C54 C55 1.47(3) . ?
C54 H54 0.9500 . ?
C131 C128 1.556(19) . ?
C95 C96 1.43(2) . ?
C95 H95 0.9500 . ?
C12 H12 1.0000 . ?
C126 C125 1.34(3) . ?
C126 C127 1.39(2) . ?
C126 H126 0.9500 . ?
C140 C141 1.39(2) . ?
C130 C129 1.35(2) . ?
C130 C125 1.39(2) . ?
C130 H130 0.9500 . ?
N4 C27 1.418(16) . ?
C127 C128 1.36(2) . ?
C127 H127 0.9500 . ?
C42 C41 1.52(2) . ?
C109 C110 1.33(2) . ?
C109 C108 1.42(2) . ?
C107 C106 1.36(2) . ?
C107 C108 1.40(2) . ?
N2 C70 1.35(2) . ?
N2 C73 1.39(2) . ?
C52 C51 1.34(2) . ?
C52 C53 1.41(3) . ?
C52 H52 0.9500 . ?
C45 H45 0.9500 . ?
C71 C72 1.37(3) . ?
C71 C70 1.49(2) . ?
C71 H71 0.9500 . ?
C125 C108 1.54(2) . ?
C72 C73 1.46(3) . ?
C72 H72 0.9500 . ?
C26 C27 1.52(2) . ?
C26 H26 0.9500 . ?
C106 C105 1.39(2) . ?
C106 H106 0.9500 . ?
C129 C128 1.37(3) . ?
C129 H129 0.9500 . ?
C48 H48 0.9500 . ?
C03P C05G 1.24(3) . ?
C03P H03P 1.0000 . ?
C66 C67 1.37(2) . ?
C66 C65 1.42(3) . ?
C66 C69 1.45(3) . ?
C53 H53 0.9500 . ?
C03S C04F 1.43(3) . ?
C03S H03S 1.0000 . ?
C22 C21 1.41(2) . ?
C22 H22 0.9500 . ?
C03W C85 1.29(3) . ?
C03W C04T 1.39(3) . ?
C03W H03W 1.0000 . ?
C64 C65 1.44(3) . ?
C64 H64 0.9500 . ?
C69 C70 1.42(2) . ?
C69 C77 1.43(2) . ?
C67 C68 1.436(18) . ?
C67 H67 0.9500 . ?
C6 C10 1.54(3) . ?
C6 H6 1.0000 . ?
C14 C15 1.35(3) . ?
C14 H14 1.0000 . ?
C137 H137 0.9500 . ?
C103 C104 1.40(2) . ?
C103 C119 1.504(18) . ?
C047 C04T 1.30(3) . ?
C047 C167 1.55(3) . ?
C047 H047 1.0000 . ?
C115 C116 1.38(3) . ?
C115 C114 1.42(3) . ?
C115 H115 0.9500 . ?
C116 C117 1.47(3) . ?
C116 H116 0.9500 . ?
C118 C117 1.40(2) . ?
C118 H118 0.9500 . ?
C98 C99 1.35(2) . ?
C96 H96 0.9500 . ?
C35 H35 0.9500 . ?
C51 C50 1.38(3) . ?
C51 H51 0.9500 . ?
N13 C145 1.46(2) 2_657 ?
N13 C145 1.46(2) . ?
C141 C142 1.30(3) . ?
C141 H141 0.9500 . ?
C04F H04F 1.0000 . ?
C101 H101 0.9500 . ?
C119 C120 1.36(3) . ?
C87 C92 1.44(2) . ?
C87 C88 1.44(2) . ?
C110 H110 0.9500 . ?
C18 C19 1.42(2) . ?
C18 H18 0.9500 . ?
C135 C134 1.43(3) . ?
C135 H135 0.9500 . ?
C122 C121 1.38(3) . ?
C122 C123 1.42(3) . ?
C122 H122 0.9500 . ?
C65 H65 0.9500 . ?
C55 C50 1.35(3) . ?
C55 H55 0.9500 . ?
C21 H21 0.9500 . ?
C4 C5 1.38(3) . ?
C4 C3 1.39(3) . ?
C4 H4 1.0000 . ?
C04T H04T 1.0000 . ?
C9 C10 1.38(2) . ?
C9 H9 1.0000 . ?
C134 H134 0.9500 . ?
C88 H88 0.9500 . ?
C58 C59 1.25(4) . ?
C58 C57 1.44(3) . ?
C58 H58 0.9500 . ?
C114 H114 0.9500 . ?
C68 H68 0.9500 . ?
C19 H19 0.9500 . ?
C60 C59 1.28(4) . ?
C60 H60 0.9500 . ?
C76 C76 1.11(5) 2_556 ?
C76 H76 0.9500 . ?
C41 H41 0.9500 . ?
C056 C05G 1.40(3) . ?
C056 C05E 1.56(3) . ?
C056 H056 1.0000 . ?
C10 H10 1.0000 . ?
C121 C120 1.43(2) . ?
C121 H121 0.9500 . ?
C57 H57 0.9500 . ?
C77 C78 1.33(2) . ?
C92 C91 1.45(2) . ?
C92 H92 0.9500 . ?
C05E H05E 1.0000 . ?
C05G H05G 1.0000 . ?
C3 C2 1.32(3) . ?
C3 H3 1.0000 . ?
C120 H120 0.9500 . ?
C147 C152 1.3900 . ?
C147 C148 1.3900 . ?
C152 C151 1.3900 . ?
C152 H152 0.9500 . ?
C151 C150 1.3900 . ?
C151 H151 0.9500 . ?
C150 C149 1.3900 . ?
C150 H150 0.9500 . ?
C149 C148 1.3900 . ?
C149 H149 0.9500 . ?
C148 H148 0.9500 . ?
C104 C105 1.46(2) . ?
C123 H123 0.9500 . ?
C165 H165 0.9500 . ?
C1 C5 1.41(3) . ?
C1 C2 1.57(3) . ?
C1 H1 1.0000 . ?
C153 C145 1.42(3) . ?
C153 C153 1.60(6) 2_657 ?
C153 H153 0.9500 . ?
C166 H16A 0.9800 . ?
C166 H16B 0.9800 . ?
C166 H16C 0.9800 . ?
C105 H105 0.9500 . ?
C142 H142 0.9500 . ?
C2 H2 1.0000 . ?
C15 H15 1.0000 . ?
C5 H5 1.0000 . ?
C91 H91 0.9500 . ?
C74 C73 1.44(3) . ?
C74 C79 1.64(2) . ?
C78 C78 1.41(3) 2_556 ?
C78 H78 0.9500 . ?
C59 H59 0.9500 . ?
C164 H16D 0.9800 . ?
C164 H16E 0.9800 . ?
C164 H16F 0.9800 . ?
O301 C163 1.22(2) . ?
N17 C163 1.28(2) . ?
N17 C161 1.50(2) . ?
N17 C162 1.63(3) . ?
C163 H163 0.9500 . ?
C161 H16G 0.9800 . ?
C161 H16H 0.9800 . ?
C161 H16I 0.9800 . ?
C162 H16J 0.9800 . ?
C162 H16K 0.9800 . ?
C162 H16L 0.9800 . ?
C117 H117 0.9500 . ?
C80 C81 1.3900 . ?
C80 C79 1.3900 . ?
C80 H80 0.9500 . ?
C81 C82 1.3900 . ?
C81 H81 0.9500 . ?
C82 C83 1.3900 . ?
C82 H82 0.9500 . ?
C83 C84 1.3900 . ?
C83 H83 0.9500 . ?
C84 C79 1.3900 . ?
C84 H84 0.9500 . ?
C160 N18 1.43(3) . ?
C160 O28 1.52(3) . ?
C160 H160 0.9500 . ?
C85 C167 1.38(3) . ?
C85 H85 1.0000 . ?
C167 H167 1.0000 . ?
C158 N18 1.42(2) . ?
C158 H15A 0.9800 . ?
C158 H15B 0.9800 . ?
C158 H15C 0.9800 . ?
C159 N18 1.47(2) . ?
C159 H15D 0.9800 . ?
C159 H15E 0.9800 . ?
C159 H15F 0.9800 . ?
O25 C156 1.53(3) . ?
N15 C156 1.46(3) . ?
N15 C157 1.47(3) . ?
N15 C155 1.49(3) . ?
C156 H156 0.9500 . ?
C155 H15G 0.9800 . ?
C155 H15H 0.9800 . ?
C155 H15I 0.9800 . ?
C157 H15J 0.9800 . ?
C157 H15K 0.9800 . ?
C157 H15L 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 Zr1 O2 74.7(4) . . ?
O1 Zr1 O8 72.8(4) . . ?
O2 Zr1 O8 93.4(4) . . ?
O1 Zr1 O3 80.3(4) . . ?
O2 Zr1 O3 154.5(4) . . ?
O8 Zr1 O3 84.3(4) . . ?
O1 Zr1 O9 80.3(4) . 2_556 ?
O2 Zr1 O9 85.0(4) . 2_556 ?
O8 Zr1 O9 152.4(4) . 2_556 ?
O3 Zr1 O9 85.6(4) . 2_556 ?
O1 Zr1 C5 150.9(6) . . ?
O2 Zr1 C5 134.3(6) . . ?
O8 Zr1 C5 100.6(6) . . ?
O3 Zr1 C5 70.8(6) . . ?
O9 Zr1 C5 100.0(6) 2_556 . ?
O1 Zr1 C2 151.3(5) . . ?
O2 Zr1 C2 78.1(5) . . ?
O8 Zr1 C2 118.2(6) . . ?
O3 Zr1 C2 125.3(5) . . ?
O9 Zr1 C2 88.5(6) 2_556 . ?
C5 Zr1 C2 56.9(6) . . ?
O1 Zr1 C1 153.8(5) . . ?
O2 Zr1 C1 110.5(7) . . ?
O8 Zr1 C1 130.6(6) . . ?
O3 Zr1 C1 89.7(6) . . ?
O9 Zr1 C1 74.8(6) 2_556 . ?
C5 Zr1 C1 32.9(7) . . ?
C2 Zr1 C1 36.8(6) . . ?
O1 Zr1 C4 149.2(6) . . ?
O2 Zr1 C4 114.0(6) . . ?
O8 Zr1 C4 77.2(5) . . ?
O3 Zr1 C4 90.3(7) . . ?
O9 Zr1 C4 128.5(5) 2_556 . ?
C5 Zr1 C4 32.4(6) . . ?
C2 Zr1 C4 53.6(7) . . ?
C1 Zr1 C4 53.8(6) . . ?
O1 Zr1 C3 150.2(5) . . ?
O2 Zr1 C3 83.8(5) . . ?
O8 Zr1 C3 88.3(6) . . ?
O3 Zr1 C3 121.4(5) . . ?
O9 Zr1 C3 118.7(6) 2_556 . ?
C5 Zr1 C3 53.8(6) . . ?
C2 Zr1 C3 30.3(6) . . ?
C1 Zr1 C3 54.1(6) . . ?
C4 Zr1 C3 32.0(7) . . ?
O1 Zr1 Zr3 37.1(3) . . ?
O2 Zr1 Zr3 38.5(3) . . ?
O8 Zr1 Zr3 87.0(2) . . ?
O3 Zr1 Zr3 116.0(3) . . ?
O9 Zr1 Zr3 74.6(3) 2_556 . ?
C5 Zr1 Zr3 170.5(5) . . ?
C2 Zr1 Zr3 114.5(4) . . ?
C1 Zr1 Zr3 137.8(6) . . ?
C4 Zr1 Zr3 147.9(5) . . ?
C3 Zr1 Zr3 121.5(4) . . ?
O1 Zr1 Zr2 35.1(3) . . ?
O2 Zr1 Zr2 86.4(3) . . ?
O8 Zr1 Zr2 38.1(3) . . ?
O3 Zr1 Zr2 76.1(3) . . ?
O9 Zr1 Zr2 114.4(3) 2_556 . ?
C5 Zr1 Zr2 129.5(5) . . ?
C2 Zr1 Zr2 151.2(5) . . ?
C1 Zr1 Zr2 161.9(6) . . ?
C4 Zr1 Zr2 114.2(5) . . ?
C3 Zr1 Zr2 124.7(5) . . ?
Zr3 Zr1 Zr2 59.93(4) . . ?
O1 Zr2 O7 75.9(4) . . ?
O1 Zr2 O8 73.5(4) . . ?
O7 Zr2 O8 93.6(4) . . ?
O1 Zr2 O5 81.2(4) . . ?
O7 Zr2 O5 87.4(4) . . ?
O8 Zr2 O5 153.6(4) . . ?
O1 Zr2 O4 79.9(4) . . ?
O7 Zr2 O4 155.6(4) . . ?
O8 Zr2 O4 82.6(4) . . ?
O5 Zr2 O4 85.6(4) . . ?
O1 Zr2 C7 151.4(5) . . ?
O7 Zr2 C7 121.9(5) . . ?
O8 Zr2 C7 82.6(5) . . ?
O5 Zr2 C7 119.0(5) . . ?
O4 Zr2 C7 81.7(5) . . ?
O1 Zr2 C6 149.8(5) . . ?
O7 Zr2 C6 89.6(5) . . ?
O8 Zr2 C6 81.3(5) . . ?
O5 Zr2 C6 125.1(5) . . ?
O4 Zr2 C6 113.5(5) . . ?
C7 Zr2 C6 32.4(5) . . ?
O1 Zr2 C8 153.4(4) . . ?
O7 Zr2 C8 126.7(5) . . ?
O8 Zr2 C8 114.0(4) . . ?
O5 Zr2 C8 85.8(5) . . ?
O4 Zr2 C8 76.0(5) . . ?
C7 Zr2 C8 33.3(5) . . ?
C6 Zr2 C8 54.0(5) . . ?
O1 Zr2 C10 149.3(5) . . ?
O7 Zr2 C10 73.9(5) . . ?
O8 Zr2 C10 113.5(6) . . ?
O5 Zr2 C10 92.1(6) . . ?
O4 Zr2 C10 129.6(5) . . ?
C7 Zr2 C10 55.9(6) . . ?
C6 Zr2 C10 35.4(6) . . ?
C8 Zr2 C10 53.7(5) . . ?
O1 Zr2 C9 154.8(4) . . ?
O7 Zr2 C9 98.4(5) . . ?
O8 Zr2 C9 131.6(4) . . ?
O5 Zr2 C9 74.0(4) . . ?
O4 Zr2 C9 102.0(5) . . ?
C7 Zr2 C9 51.5(5) . . ?
C6 Zr2 C9 52.3(5) . . ?
C8 Zr2 C9 29.5(5) . . ?
C10 Zr2 C9 31.2(5) . . ?
O1 Zr2 Zr3 37.2(3) . . ?
O7 Zr2 Zr3 39.6(2) . . ?
O8 Zr2 Zr3 87.7(3) . . ?
O5 Zr2 Zr3 76.3(3) . . ?
O4 Zr2 Zr3 116.0(3) . . ?
C7 Zr2 Zr3 158.6(4) . . ?
C6 Zr2 Zr3 127.2(4) . . ?
C8 Zr2 Zr3 157.1(4) . . ?
C10 Zr2 Zr3 112.2(4) . . ?
C9 Zr2 Zr3 129.0(4) . . ?
O1 Zr2 Zr1 34.9(3) . . ?
O7 Zr2 Zr1 87.2(3) . . ?
O8 Zr2 Zr1 39.0(2) . . ?
O5 Zr2 Zr1 114.9(3) . . ?
O4 Zr2 Zr1 74.7(3) . . ?
C7 Zr2 Zr1 118.4(4) . . ?
C6 Zr2 Zr1 119.7(4) . . ?
C8 Zr2 Zr1 142.4(4) . . ?
C10 Zr2 Zr1 146.4(5) . . ?
C9 Zr2 Zr1 169.9(3) . . ?
Zr3 Zr2 Zr1 59.98(4) . . ?
O1 Zr3 O2 71.6(4) . . ?
O1 Zr3 O6 79.9(4) . . ?
O2 Zr3 O6 150.6(4) . . ?
O1 Zr3 O10 81.5(4) . 2_556 ?
O2 Zr3 O10 85.0(4) . 2_556 ?
O6 Zr3 O10 83.7(4) . 2_556 ?
O1 Zr3 O7 72.1(4) . . ?
O2 Zr3 O7 91.6(4) . . ?
O6 Zr3 O7 86.4(4) . . ?
O10 Zr3 O7 153.0(4) 2_556 . ?
O1 Zr3 C14 149.7(6) . . ?
O2 Zr3 C14 87.3(6) . . ?
O6 Zr3 C14 121.8(6) . . ?
O10 Zr3 C14 119.0(6) 2_556 . ?
O7 Zr3 C14 87.5(6) . . ?
O1 Zr3 C12 154.5(4) . . ?
O2 Zr3 C12 111.0(5) . . ?
O6 Zr3 C12 91.7(5) . . ?
O10 Zr3 C12 73.6(5) 2_556 . ?
O7 Zr3 C12 131.8(5) . . ?
C14 Zr3 C12 53.5(6) . . ?
O1 Zr3 C13 151.4(6) . . ?
O2 Zr3 C13 82.5(5) . . ?
O6 Zr3 C13 123.1(5) . . ?
O10 Zr3 C13 84.4(6) 2_556 . ?
O7 Zr3 C13 121.8(5) . . ?
C14 Zr3 C13 34.7(7) . . ?
C12 Zr3 C13 31.9(6) . . ?
O1 Zr3 C15 151.3(5) . . ?
O2 Zr3 C15 117.5(5) . . ?
O6 Zr3 C15 91.0(5) . . ?
O10 Zr3 C15 124.8(5) 2_556 . ?
O7 Zr3 C15 80.3(5) . . ?
C14 Zr3 C15 31.1(7) . . ?
C12 Zr3 C15 51.6(6) . . ?
C13 Zr3 C15 53.6(6) . . ?
O1 Zr3 C11 154.3(5) . . ?
O2 Zr3 C11 133.7(5) . . ?
O6 Zr3 C11 74.3(5) . . ?
O10 Zr3 C11 94.9(5) 2_556 . ?
O7 Zr3 C11 106.5(5) . . ?
C14 Zr3 C11 52.5(6) . . ?
C12 Zr3 C11 29.0(5) . . ?
C13 Zr3 C11 51.6(6) . . ?
C15 Zr3 C11 32.3(6) . . ?
O1 Zr3 Zr2 35.9(3) . . ?
O2 Zr3 Zr2 85.2(3) . . ?
O6 Zr3 Zr2 75.6(3) . . ?
O10 Zr3 Zr2 116.0(3) 2_556 . ?
O7 Zr3 Zr2 37.0(3) . . ?
C14 Zr3 Zr2 123.5(5) . . ?
C12 Zr3 Zr2 162.4(5) . . ?
C13 Zr3 Zr2 155.2(5) . . ?
C15 Zr3 Zr2 115.6(4) . . ?
C11 Zr3 Zr2 133.6(5) . . ?
O1 Zr3 Zr1 35.6(3) . . ?
O2 Zr3 Zr1 36.8(3) . . ?
O6 Zr3 Zr1 113.9(3) . . ?
O10 Zr3 Zr1 75.9(3) 2_556 . ?
O7 Zr3 Zr1 85.4(3) . . ?
C14 Zr3 Zr1 123.1(6) . . ?
C12 Zr3 Zr1 137.4(4) . . ?
C13 Zr3 Zr1 116.5(5) . . ?
C15 Zr3 Zr1 150.4(5) . . ?
C11 Zr3 Zr1 166.4(5) . . ?
Zr2 Zr3 Zr1 60.09(4) . . ?
O11 Zr4 O14 73.4(4) . . ?
O11 Zr4 O13 71.9(4) . . ?
O14 Zr4 O13 91.0(4) . . ?
O11 Zr4 O19 78.5(4) . 2_657 ?
O14 Zr4 O19 151.2(4) . 2_657 ?
O13 Zr4 O19 86.3(4) . 2_657 ?
O11 Zr4 O15 81.5(4) . . ?
O14 Zr4 O15 86.6(4) . . ?
O13 Zr4 O15 152.8(4) . . ?
O19 Zr4 O15 83.0(4) 2_657 . ?
O11 Zr4 C047 154.3(5) . . ?
O14 Zr4 C047 113.4(6) . . ?
O13 Zr4 C047 130.5(6) . . ?
O19 Zr4 C047 89.6(6) 2_657 . ?
O15 Zr4 C047 74.4(6) . . ?
O11 Zr4 C167 149.9(5) . . ?
O14 Zr4 C167 135.9(6) . . ?
O13 Zr4 C167 96.8(6) . . ?
O19 Zr4 C167 72.9(6) 2_657 . ?
O15 Zr4 C167 103.7(6) . . ?
C047 Zr4 C167 36.0(7) . . ?
O11 Zr4 C04T 153.1(5) . . ?
O14 Zr4 C04T 85.2(5) . . ?
O13 Zr4 C04T 125.7(5) . . ?
O19 Zr4 C04T 119.4(5) 2_657 . ?
O15 Zr4 C04T 81.1(5) . . ?
C047 Zr4 C04T 29.8(6) . . ?
C167 Zr4 C04T 55.3(6) . . ?
O11 Zr4 C85 152.5(5) . . ?
O14 Zr4 C85 109.3(7) . . ?
O13 Zr4 C85 80.7(5) . . ?
O19 Zr4 C85 98.6(7) 2_657 . ?
O15 Zr4 C85 125.6(5) . . ?
C047 Zr4 C85 51.3(6) . . ?
C167 Zr4 C85 31.4(7) . . ?
C04T Zr4 C85 50.6(6) . . ?
O11 Zr4 C03W 152.5(6) . . ?
O14 Zr4 C03W 83.6(6) . . ?
O13 Zr4 C03W 94.2(6) . . ?
O19 Zr4 C03W 125.2(6) 2_657 . ?
O15 Zr4 C03W 112.4(6) . . ?
C047 Zr4 C03W 50.4(7) . . ?
C167 Zr4 C03W 52.7(7) . . ?
C04T Zr4 C03W 31.5(6) . . ?
C85 Zr4 C03W 29.1(6) . . ?
O11 Zr4 Zr5 35.7(3) . . ?
O14 Zr4 Zr5 84.8(3) . . ?
O13 Zr4 Zr5 36.7(3) . . ?
O19 Zr4 Zr5 75.9(3) 2_657 . ?
O15 Zr4 Zr5 116.1(3) . . ?
C047 Zr4 Zr5 160.2(5) . . ?
C167 Zr4 Zr5 125.0(4) . . ?
C04T Zr4 Zr5 159.4(4) . . ?
C85 Zr4 Zr5 116.9(4) . . ?
C03W Zr4 Zr5 129.1(5) . . ?
O11 Zr4 Zr6 37.3(2) . . ?
O14 Zr4 Zr6 36.9(3) . . ?
O13 Zr4 Zr6 85.2(3) . . ?
O19 Zr4 Zr6 114.3(3) 2_657 . ?
O15 Zr4 Zr6 76.7(3) . . ?
C047 Zr4 Zr6 139.6(5) . . ?
C167 Zr4 Zr6 172.8(5) . . ?
C04T Zr4 Zr6 118.0(4) . . ?
C85 Zr4 Zr6 143.2(6) . . ?
C03W Zr4 Zr6 120.3(5) . . ?
Zr5 Zr4 Zr6 59.98(4) . . ?
O11 Zr5 O13 75.8(4) . . ?
O11 Zr5 O12 76.1(4) . . ?
O13 Zr5 O12 93.1(4) . . ?
O11 Zr5 O18 79.0(4) . . ?
O13 Zr5 O18 154.4(4) . . ?
O12 Zr5 O18 85.5(4) . . ?
O11 Zr5 O20 78.3(4) . 2_657 ?
O13 Zr5 O20 84.9(4) . 2_657 ?
O12 Zr5 O20 154.0(4) . 2_657 ?
O18 Zr5 O20 85.3(4) . 2_657 ?
O11 Zr5 C05E 150.0(5) . . ?
O13 Zr5 C05E 100.1(5) . . ?
O12 Zr5 C05E 133.8(5) . . ?
O18 Zr5 C05E 99.3(5) . . ?
O20 Zr5 C05E 71.8(5) 2_657 . ?
O11 Zr5 C05G 154.5(5) . . ?
O13 Zr5 C05G 113.4(7) . . ?
O12 Zr5 C05G 79.7(5) . . ?
O18 Zr5 C05G 91.5(7) . . ?
O20 Zr5 C05G 124.9(6) 2_657 . ?
C05E Zr5 C05G 54.5(6) . . ?
O11 Zr5 C01W 150.2(5) . . ?
O13 Zr5 C01W 76.2(5) . . ?
O12 Zr5 C01W 115.5(6) . . ?
O18 Zr5 C01W 127.3(4) . . ?
O20 Zr5 C01W 89.2(6) 2_657 . ?
C05E Zr5 C01W 31.1(5) . . ?
C05G Zr5 C01W 50.9(6) . . ?
O11 Zr5 C03P 152.5(4) . . ?
O13 Zr5 C03P 85.3(5) . . ?
O12 Zr5 C03P 85.2(5) . . ?
O18 Zr5 C03P 119.9(5) . . ?
O20 Zr5 C03P 120.4(5) 2_657 . ?
C05E Zr5 C03P 52.5(6) . . ?
C05G Zr5 C03P 28.5(6) . . ?
C01W Zr5 C03P 31.5(6) . . ?
O11 Zr5 C056 153.1(5) . . ?
O13 Zr5 C056 130.3(5) . . ?
O12 Zr5 C056 105.1(8) . . ?
O18 Zr5 C056 74.3(5) . . ?
O20 Zr5 C056 95.7(8) 2_657 . ?
C05E Zr5 C056 36.3(7) . . ?
C05G Zr5 C056 32.2(7) . . ?
C01W Zr5 C056 54.1(5) . . ?
C03P Zr5 C056 51.7(6) . . ?
O11 Zr5 Zr4 37.1(2) . . ?
O13 Zr5 Zr4 39.2(3) . . ?
O12 Zr5 Zr4 87.8(3) . . ?
O18 Zr5 Zr4 115.2(3) . . ?
O20 Zr5 Zr4 74.3(3) 2_657 . ?
C05E Zr5 Zr4 128.6(4) . . ?
C05G Zr5 Zr4 149.6(6) . . ?
C01W Zr5 Zr4 113.5(4) . . ?
C03P Zr5 Zr4 123.5(4) . . ?
C056 Zr5 Zr4 164.9(6) . . ?
O11 Zr5 Zr6 36.8(3) . . ?
O13 Zr5 Zr6 87.2(3) . . ?
O12 Zr5 Zr6 39.8(3) . . ?
O18 Zr5 Zr6 75.4(3) . . ?
O20 Zr5 Zr6 114.2(3) 2_657 . ?
C05E Zr5 Zr6 171.1(4) . . ?
C05G Zr5 Zr6 118.0(4) . . ?
C01W Zr5 Zr6 150.1(4) . . ?
C03P Zr5 Zr6 123.8(4) . . ?
C056 Zr5 Zr6 134.9(6) . . ?
Zr4 Zr5 Zr6 60.18(4) . . ?
O14 Zr6 O11 74.1(4) . . ?
O14 Zr6 O17 152.3(4) . . ?
O11 Zr6 O17 78.8(4) . . ?
O14 Zr6 O12 91.5(4) . . ?
O11 Zr6 O12 72.7(4) . . ?
O17 Zr6 O12 85.5(4) . . ?
O14 Zr6 O16 84.8(4) . . ?
O11 Zr6 O16 80.4(4) . . ?
O17 Zr6 O16 85.4(4) . . ?
O12 Zr6 O16 152.8(4) . . ?
O14 Zr6 C03S 88.5(6) . . ?
O11 Zr6 C03S 152.4(5) . . ?
O17 Zr6 C03S 118.8(6) . . ?
O12 Zr6 C03S 86.9(6) . . ?
O16 Zr6 C03S 119.9(7) . . ?
O14 Zr6 C02U 133.1(5) . . ?
O11 Zr6 C02U 152.4(4) . . ?
O17 Zr6 C02U 73.7(5) . . ?
O12 Zr6 C02U 106.1(7) . . ?
O16 Zr6 C02U 95.8(7) . . ?
C03S Zr6 C02U 50.9(6) . . ?
O14 Zr6 C04F 84.2(5) . . ?
O11 Zr6 C04F 155.7(5) . . ?
O17 Zr6 C04F 121.1(5) . . ?
O12 Zr6 C04F 119.4(5) . . ?
O16 Zr6 C04F 87.1(5) . . ?
C03S Zr6 C04F 32.8(7) . . ?
C02U Zr6 C04F 49.2(5) . . ?
O14 Zr6 C028 120.3(6) . . ?
O11 Zr6 C028 151.6(6) . . ?
O17 Zr6 C028 86.6(6) . . ?
O12 Zr6 C028 82.1(6) . . ?
O16 Zr6 C028 122.8(6) . . ?
C03S Zr6 C028 32.3(7) . . ?
C02U Zr6 C028 28.6(6) . . ?
C04F Zr6 C028 51.1(6) . . ?
O14 Zr6 C02L 107.2(5) . . ?
O11 Zr6 C02L 154.6(4) . . ?
O17 Zr6 C02L 95.0(5) . . ?
O12 Zr6 C02L 131.9(5) . . ?
O16 Zr6 C02L 74.6(5) . . ?
C03S Zr6 C02L 51.0(6) . . ?
C02U Zr6 C02L 31.5(6) . . ?
C04F Zr6 C02L 27.7(5) . . ?
C028 Zr6 C02L 50.0(6) . . ?
O14 Zr6 Zr5 85.1(3) . . ?
O11 Zr6 Zr5 35.5(3) . . ?
O17 Zr6 Zr5 75.7(3) . . ?
O12 Zr6 Zr5 37.7(3) . . ?
O16 Zr6 Zr5 115.1(3) . . ?
C03S Zr6 Zr5 123.7(5) . . ?
C02U Zr6 Zr5 134.0(6) . . ?
C04F Zr6 Zr5 154.3(5) . . ?
C028 Zr6 Zr5 117.3(5) . . ?
C02L Zr6 Zr5 165.5(4) . . ?
O14 Zr6 Zr4 37.5(3) . . ?
O11 Zr6 Zr4 37.4(2) . . ?
O17 Zr6 Zr4 114.8(3) . . ?
O12 Zr6 Zr4 86.0(3) . . ?
O16 Zr6 Zr4 74.7(3) . . ?
C03S Zr6 Zr4 125.0(5) . . ?
C02U Zr6 Zr4 166.1(6) . . ?
C04F Zr6 Zr4 119.0(4) . . ?
C028 Zr6 Zr4 154.6(5) . . ?
C02L Zr6 Zr4 134.7(4) . . ?
Zr5 Zr6 Zr4 59.84(4) . . ?
N9 Fe3 N11 155.3(6) . . ?
N9 Fe3 N8 86.3(5) . . ?
N11 Fe3 N8 87.4(5) . . ?
N9 Fe3 N10 88.3(5) . . ?
N11 Fe3 N10 86.6(5) . . ?
N8 Fe3 N10 153.2(5) . . ?
N9 Fe3 Cl2 101.4(4) . . ?
N11 Fe3 Cl2 103.4(4) . . ?
N8 Fe3 Cl2 103.8(4) . . ?
N10 Fe3 Cl2 103.0(4) . . ?
N4 Fe2 N5 88.6(5) . . ?
N4 Fe2 N6 150.5(5) . . ?
N5 Fe2 N6 85.7(5) . . ?
N4 Fe2 N7 87.3(5) . . ?
N5 Fe2 N7 154.0(6) . . ?
N6 Fe2 N7 85.4(5) . . ?
N4 Fe2 Cl1 101.6(4) . . ?
N5 Fe2 Cl1 103.4(4) . . ?
N6 Fe2 Cl1 107.9(4) . . ?
N7 Fe2 Cl1 102.5(4) . . ?
N2 Fe1 N2 178.0(10) . 2_556 ?
N2 Fe1 N3 89.0(5) . . ?
N2 Fe1 N3 89.0(5) 2_556 . ?
N2 Fe1 N1 91.0(5) . . ?
N2 Fe1 N1 91.0(5) 2_556 . ?
N3 Fe1 N1 180.0 . . ?
N13 Fe4 N12 90.1(4) . 2_657 ?
N13 Fe4 N12 90.1(4) . . ?
N12 Fe4 N12 179.7(8) 2_657 . ?
N13 Fe4 N14 180.000(11) . . ?
N12 Fe4 N14 89.9(4) 2_657 . ?
N12 Fe4 N14 89.9(4) . . ?
N13 Fe4 Cl3 90.38(17) . . ?
N12 Fe4 Cl3 90.9(5) 2_657 . ?
N12 Fe4 Cl3 89.1(5) . . ?
N14 Fe4 Cl3 89.62(17) . . ?
N13 Fe4 Cl3 90.38(17) . 2_657 ?
N12 Fe4 Cl3 89.1(5) 2_657 2_657 ?
N12 Fe4 Cl3 90.9(5) . 2_657 ?
N14 Fe4 Cl3 89.62(17) . 2_657 ?
Cl3 Fe4 Cl3 179.2(3) . 2_657 ?
Zr2 O7 Zr3 103.3(4) . . ?
Zr5 O11 Zr6 107.7(4) . . ?
Zr5 O11 Zr4 107.2(4) . . ?
Zr6 O11 Zr4 105.3(4) . . ?
Zr2 O8 Zr1 102.8(4) . . ?
C132 O15 Zr4 130.1(11) . . ?
C16 O6 Zr3 134.9(9) . . ?
C86 O18 Zr5 131.2(9) . . ?
C109 N10 C112 107.8(13) . . ?
C109 N10 Fe3 124.2(10) . . ?
C112 N10 Fe3 126.7(10) . . ?
Zr5 O13 Zr4 104.0(4) . . ?
C62 O3 Zr1 130.5(9) . . ?
C131 O19 Zr4 129.5(11) . 2_657 ?
Zr5 O12 Zr6 102.6(5) . . ?
C49 O9 Zr1 132.7(10) . 2_556 ?
C86 O17 Zr6 131.4(10) . . ?
C49 O10 Zr3 133.8(10) . 2_556 ?
Zr1 O1 Zr2 110.0(4) . . ?
Zr1 O1 Zr3 107.3(5) . . ?
Zr2 O1 Zr3 107.0(4) . . ?
Zr6 O14 Zr4 105.6(4) . . ?
C16 O5 Zr2 131.1(11) . . ?
C132 O16 Zr6 134.5(10) . . ?
Zr1 O2 Zr3 104.7(4) . . ?
C99 N8 C102 103.9(12) . . ?
C99 N8 Fe3 127.7(9) . . ?
C102 N8 Fe3 127.6(9) . . ?
C111 C112 N10 110.7(13) . . ?
C111 C112 C93 120.8(15) . . ?
N10 C112 C93 128.1(14) . . ?
C9 C8 C7 106.7(15) . . ?
C9 C8 Zr2 77.3(11) . . ?
C7 C8 Zr2 71.6(9) . . ?
C9 C8 H8 126.1 . . ?
C7 C8 H8 126.1 . . ?
Zr2 C8 H8 126.1 . . ?
C39 C38 C37 128.4(15) . . ?
C39 C38 C56 117.4(15) . . ?
C37 C38 C56 113.5(15) . . ?
C32 N5 C29 108.4(12) . . ?
C32 N5 Fe2 127.4(10) . . ?
C29 N5 Fe2 124.0(10) . . ?
C77 N3 C77 103.7(19) . 2_556 ?
C77 N3 Fe1 128.1(9) . . ?
C77 N3 Fe1 128.1(9) 2_556 . ?
C131 O20 Zr5 129.4(10) . 2_657 ?
C94 N11 C97 103.2(11) . . ?
C94 N11 Fe3 129.5(10) . . ?
C97 N11 Fe3 125.7(10) . . ?
C39 N7 C42 110.6(11) . . ?
C39 N7 Fe2 127.5(11) . . ?
C42 N7 Fe2 120.0(10) . . ?
C47 C46 C45 121.8(14) . . ?
C47 C46 C49 117.7(14) . . ?
C45 C46 C49 120.5(16) . . ?
C62 O4 Zr2 130.5(10) . . ?
C35 C36 C37 108.8(15) . . ?
C35 C36 H36 125.6 . . ?
C37 C36 H36 125.6 . . ?
C38 C39 N7 124.0(14) . . ?
C38 C39 C40 124.9(16) . . ?
N7 C39 C40 109.4(15) . . ?
N6 C34 C33 126.2(15) . . ?
N6 C34 C35 108.0(13) . . ?
C33 C34 C35 125.8(14) . . ?
C32 C33 C34 124.9(14) . . ?
C32 C33 C50 120.5(12) . . ?
C34 C33 C50 112.9(14) . . ?
O18 C86 O17 126.2(12) . . ?
O18 C86 C87 115.6(14) . . ?
O17 C86 C87 118.2(14) . . ?
C75 N1 C75 111(2) . 2_556 ?
C75 N1 Fe1 124.3(12) . . ?
C75 N1 Fe1 124.3(12) 2_556 . ?
C37 N6 C34 107.6(14) . . ?
C37 N6 Fe2 127.6(11) . . ?
C34 N6 Fe2 123.1(10) . . ?
C57 C56 C61 115.9(16) . . ?
C57 C56 C38 120.6(16) . . ?
C61 C56 C38 123.5(15) . . ?
C118 C113 C114 116.8(17) . . ?
C118 C113 C98 125.5(16) . . ?
C114 C113 C98 117.6(17) . . ?
C46 C47 C48 120.4(15) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 H47 119.8 . . ?
O16 C132 O15 123.9(15) . . ?
O16 C132 C133 117.1(14) . . ?
O15 C132 C133 118.9(15) . . ?
C22 C17 C18 119.2(16) . . ?
C22 C17 C16 123.1(15) . . ?
C18 C17 C16 117.7(15) . . ?
C107 N9 C104 102.3(13) . . ?
C107 N9 Fe3 127.7(10) . . ?
C104 N9 Fe3 128.5(11) . . ?
C143 N12 C140 103.8(15) . . ?
C143 N12 Fe4 130.5(13) . . ?
C140 N12 Fe4 125.7(12) . . ?
N8 C102 C103 125.9(13) . . ?
N8 C102 C101 111.9(12) . . ?
C103 C102 C101 121.9(14) . . ?
O6 C16 O5 121.0(14) . . ?
O6 C16 C17 121.9(13) . . ?
O5 C16 C17 116.9(17) . . ?
C6 C7 C8 107.9(16) . . ?
C6 C7 Zr2 74.7(9) . . ?
C8 C7 Zr2 75.1(9) . . ?
C6 C7 H7 125.5 . . ?
C8 C7 H7 125.5 . . ?
Zr2 C7 H7 125.5 . . ?
C42 C23 C24 121.4(16) . . ?
C42 C23 C20 118.5(15) . . ?
C24 C23 C20 120.0(15) . . ?
N12 C143 C144 121(2) . . ?
N12 C143 C142 110.3(17) . . ?
C144 C143 C142 128.2(17) . . ?
C05E C01W C03P 111.0(16) . . ?
C05E C01W Zr5 73.3(8) . . ?
C03P C01W Zr5 77.1(9) . . ?
C05E C01W H01W 124.2 . . ?
C03P C01W H01W 124.2 . . ?
Zr5 C01W H01W 124.2 . . ?
C26 C25 C24 109.4(14) . . ?
C26 C25 H25 125.3 . . ?
C24 C25 H25 125.3 . . ?
C99 C100 C101 106.9(14) . . ?
C99 C100 H100 126.5 . . ?
C101 C100 H100 126.5 . . ?
C112 C93 C90 119.0(15) . . ?
C112 C93 C94 120.5(13) . . ?
C90 C93 C94 118.6(13) . . ?
C139 C146 N14 125.3(15) . . ?
C139 C146 C154 126.7(16) . . ?
N14 C146 C154 106.8(14) . . ?
C23 C24 N4 126.8(14) . . ?
C23 C24 C25 124.7(14) . . ?
N4 C24 C25 108.5(12) . . ?
C154 C154 C146 108.6(9) 2_657 . ?
C154 C154 H154 125.7 2_657 . ?
C146 C154 H154 125.7 . . ?
C12 C11 C15 108.6(16) . . ?
C12 C11 Zr3 72.4(10) . . ?
C15 C11 Zr3 72.3(9) . . ?
C12 C11 H11 125.6 . . ?
C15 C11 H11 125.6 . . ?
Zr3 C11 H11 125.6 . . ?
C60 C61 C56 122(2) . . ?
C60 C61 H61 119.0 . . ?
C56 C61 H61 119.0 . . ?
C119 C124 C123 124.8(17) . . ?
C119 C124 H124 117.6 . . ?
C123 C124 H124 117.6 . . ?
C91 C90 C89 117.1(14) . . ?
C91 C90 C93 122.4(14) . . ?
C89 C90 C93 120.0(15) . . ?
N1 C75 C74 131.8(16) . . ?
N1 C75 C76 104(2) . . ?
C74 C75 C76 124(2) . . ?
C02U C028 C03S 108(2) . . ?
C02U C028 Zr6 74.5(13) . . ?
C03S C028 Zr6 70.2(10) . . ?
C02U C028 H028 125.9 . . ?
C03S C028 H028 125.9 . . ?
Zr6 C028 H028 125.9 . . ?
N6 C37 C38 123.2(16) . . ?
N6 C37 C36 109.5(15) . . ?
C38 C37 C36 126.9(14) . . ?
C48 C43 C44 118.6(14) . . ?
C48 C43 C28 127.5(15) . . ?
C44 C43 C28 113.8(16) . . ?
C33 C32 N5 126.9(13) . . ?
C33 C32 C31 126.5(14) . . ?
N5 C32 C31 106.3(13) . . ?
C88 C89 C90 123.6(16) . . ?
C88 C89 H89 118.2 . . ?
C90 C89 H89 118.2 . . ?
C68 C63 C64 122.6(16) . . ?
C68 C63 C62 122.6(16) . . ?
C64 C63 C62 114.8(16) . . ?
C166 N16 C165 124.2(15) . . ?
C166 N16 C164 118.0(17) . . ?
C165 N16 C164 117.2(17) . . ?
C28 C29 C30 130.4(14) . . ?
C28 C29 N5 124.3(14) . . ?
C30 C29 N5 105.1(14) . . ?
C143 C144 C147 116(2) . . ?
C143 C144 C145 128.4(17) . . ?
C147 C144 C145 115.4(16) . . ?
C29 C28 C27 129.1(14) . . ?
C29 C28 C43 114.8(13) . . ?
C27 C28 C43 115.9(14) . . ?
C146 N14 C146 109.0(18) 2_657 . ?
C146 N14 Fe4 125.5(9) 2_657 . ?
C146 N14 Fe4 125.5(9) . . ?
C137 C138 C133 118.6(16) . . ?
C137 C138 H138 120.7 . . ?
C133 C138 H138 120.7 . . ?
C45 C44 C43 117.3(16) . . ?
C45 C44 H44 121.4 . . ?
C43 C44 H44 121.4 . . ?
C04F C02L C02U 106.0(16) . . ?
C04F C02L Zr6 72.3(10) . . ?
C02U C02L Zr6 70.5(10) . . ?
C04F C02L H02L 126.8 . . ?
C02U C02L H02L 126.8 . . ?
Zr6 C02L H02L 126.8 . . ?
C112 C111 C110 106.2(15) . . ?
C112 C111 H111 126.9 . . ?
C110 C111 H111 126.9 . . ?
N11 C94 C95 116.3(15) . . ?
N11 C94 C93 125.8(12) . . ?
C95 C94 C93 117.8(15) . . ?
C30 C31 C32 110.1(14) . . ?
C30 C31 H31 124.9 . . ?
C32 C31 H31 124.9 . . ?
C134 C133 C138 118.9(16) . . ?
C134 C133 C132 122.2(16) . . ?
C138 C133 C132 118.7(14) . . ?
C135 C136 C137 120.4(16) . . ?
C135 C136 C139 118.9(16) . . ?
C137 C136 C139 119.1(17) . . ?
C41 C40 C39 106.2(15) . . ?
C41 C40 H40 126.9 . . ?
C39 C40 H40 126.9 . . ?
C028 C02U C02L 111.0(17) . . ?
C028 C02U Zr6 76.9(13) . . ?
C02L C02U Zr6 78.0(10) . . ?
C028 C02U H02U 123.8 . . ?
C02L C02U H02U 123.8 . . ?
Zr6 C02U H02U 123.8 . . ?
C140 C139 C146 126.6(15) . . ?
C140 C139 C136 118.2(14) . . ?
C146 C139 C136 115.1(14) . . ?
C96 C97 N11 111.7(15) . . ?
C96 C97 C98 124.5(16) . . ?
N11 C97 C98 122.9(13) . . ?
C12 C13 C14 102.4(18) . . ?
C12 C13 Zr3 73.1(10) . . ?
C14 C13 Zr3 70.3(9) . . ?
C12 C13 H13 128.3 . . ?
C14 C13 H13 128.3 . . ?
Zr3 C13 H13 128.3 . . ?
C19 C20 C21 123.2(17) . . ?
C19 C20 C23 117.0(16) . . ?
C21 C20 C23 119.4(18) . . ?
C31 C30 C29 109.5(15) . . ?
C31 C30 H30 125.3 . . ?
C29 C30 H30 125.3 . . ?
C53 C54 C55 121(2) . . ?
C53 C54 H54 119.5 . . ?
C55 C54 H54 119.5 . . ?
O19 C131 O20 129.6(14) . . ?
O19 C131 C128 117.5(14) . . ?
O20 C131 C128 112.8(14) . . ?
C96 C95 C94 103.4(14) . . ?
C96 C95 H95 128.3 . . ?
C94 C95 H95 128.3 . . ?
C11 C12 C13 113.5(15) . . ?
C11 C12 Zr3 78.6(9) . . ?
C13 C12 Zr3 75.1(8) . . ?
C11 C12 H12 122.8 . . ?
C13 C12 H12 122.8 . . ?
Zr3 C12 H12 122.8 . . ?
C125 C126 C127 122.6(16) . . ?
C125 C126 H126 118.7 . . ?
C127 C126 H126 118.7 . . ?
C139 C140 C141 124.8(19) . . ?
C139 C140 N12 125.7(16) . . ?
C141 C140 N12 108.9(17) . . ?
C129 C130 C125 123.3(18) . . ?
C129 C130 H130 118.3 . . ?
C125 C130 H130 118.3 . . ?
C24 N4 C27 104.4(13) . . ?
C24 N4 Fe2 126.4(9) . . ?
C27 N4 Fe2 128.4(10) . . ?
C128 C127 C126 118.9(18) . . ?
C128 C127 H127 120.5 . . ?
C126 C127 H127 120.5 . . ?
C23 C42 N7 130.6(14) . . ?
C23 C42 C41 127.6(17) . . ?
N7 C42 C41 101.6(15) . . ?
N10 C109 C110 111.1(13) . . ?
N10 C109 C108 124.1(16) . . ?
C110 C109 C108 124.4(15) . . ?
C106 C107 N9 116.9(14) . . ?
C106 C107 C108 121.9(15) . . ?
N9 C107 C108 121.2(12) . . ?
C70 N2 C73 107.8(15) . . ?
C70 N2 Fe1 129.1(12) . . ?
C73 N2 Fe1 123.0(14) . . ?
C51 C52 C53 113(2) . . ?
C51 C52 H52 123.5 . . ?
C53 C52 H52 123.5 . . ?
C44 C45 C46 122.7(17) . . ?
C44 C45 H45 118.6 . . ?
C46 C45 H45 118.6 . . ?
C72 C71 C70 103.3(18) . . ?
C72 C71 H71 128.4 . . ?
C70 C71 H71 128.4 . . ?
C126 C125 C130 115.5(16) . . ?
C126 C125 C108 121.0(15) . . ?
C130 C125 C108 123.4(16) . . ?
C71 C72 C73 109.8(18) . . ?
C71 C72 H72 125.1 . . ?
C73 C72 H72 125.1 . . ?
C25 C26 C27 108.7(13) . . ?
C25 C26 H26 125.7 . . ?
C27 C26 H26 125.7 . . ?
C107 C106 C105 103.7(15) . . ?
C107 C106 H106 128.2 . . ?
C105 C106 H106 128.2 . . ?
C130 C129 C128 118.7(17) . . ?
C130 C129 H129 120.7 . . ?
C128 C129 H129 120.7 . . ?
C43 C48 C47 118.0(14) . . ?
C43 C48 H48 121.0 . . ?
C47 C48 H48 121.0 . . ?
C05G C03P C01W 109.3(15) . . ?
C05G C03P Zr5 72.1(11) . . ?
C01W C03P Zr5 71.4(9) . . ?
C05G C03P H03P 125.3 . . ?
C01W C03P H03P 125.3 . . ?
Zr5 C03P H03P 125.3 . . ?
C67 C66 C65 116.6(17) . . ?
C67 C66 C69 120.0(18) . . ?
C65 C66 C69 122.7(18) . . ?
C54 C53 C52 126(2) . . ?
C54 C53 H53 116.8 . . ?
C52 C53 H53 116.8 . . ?
C028 C03S C04F 102.8(17) . . ?
C028 C03S Zr6 77.6(11) . . ?
C04F C03S Zr6 76.6(10) . . ?
C028 C03S H03S 126.9 . . ?
C04F C03S H03S 126.9 . . ?
Zr6 C03S H03S 126.9 . . ?
C17 C22 C21 123.9(16) . . ?
C17 C22 H22 118.1 . . ?
C21 C22 H22 118.1 . . ?
C127 C128 C129 120.2(16) . . ?
C127 C128 C131 120.9(17) . . ?
C129 C128 C131 118.7(14) . . ?
C85 C03W C04T 109.5(19) . . ?
C85 C03W Zr4 75.3(10) . . ?
C04T C03W Zr4 73.6(10) . . ?
C85 C03W H03W 124.9 . . ?
C04T C03W H03W 124.9 . . ?
Zr4 C03W H03W 124.9 . . ?
C63 C64 C65 116(2) . . ?
C63 C64 H64 121.8 . . ?
C65 C64 H64 121.8 . . ?
C70 C69 C77 124.0(16) . . ?
C70 C69 C66 115.4(15) . . ?
C77 C69 C66 120.4(15) . . ?
C66 C67 C68 120.3(16) . . ?
C66 C67 H67 119.8 . . ?
C68 C67 H67 119.8 . . ?
C7 C6 C10 107.4(15) . . ?
C7 C6 Zr2 72.9(8) . . ?
C10 C6 Zr2 74.1(9) . . ?
C7 C6 H6 126.0 . . ?
C10 C6 H6 126.0 . . ?
Zr2 C6 H6 126.0 . . ?
C15 C14 C13 107.5(19) . . ?
C15 C14 Zr3 77.4(11) . . ?
C13 C14 Zr3 75.0(10) . . ?
C15 C14 H14 125.4 . . ?
C13 C14 H14 125.4 . . ?
Zr3 C14 H14 125.4 . . ?
O10 C49 O9 122.1(14) . . ?
O10 C49 C46 120.3(13) . . ?
O9 C49 C46 117.3(15) . . ?
C107 C108 C109 128.2(15) . . ?
C107 C108 C125 116.7(12) . . ?
C109 C108 C125 115.1(15) . . ?
C138 C137 C136 120.2(19) . . ?
C138 C137 H137 119.9 . . ?
C136 C137 H137 119.9 . . ?
C102 C103 C104 122.1(13) . . ?
C102 C103 C119 121.5(14) . . ?
C104 C103 C119 115.8(14) . . ?
C04T C047 C167 110.8(19) . . ?
C04T C047 Zr4 76.7(11) . . ?
C167 C047 Zr4 72.6(9) . . ?
C04T C047 H047 124.3 . . ?
C167 C047 H047 124.3 . . ?
Zr4 C047 H047 124.3 . . ?
C116 C115 C114 124(2) . . ?
C116 C115 H115 118.1 . . ?
C114 C115 H115 118.1 . . ?
C115 C116 C117 115.0(18) . . ?
C115 C116 H116 122.5 . . ?
C117 C116 H116 122.5 . . ?
C113 C118 C117 123.5(18) . . ?
C113 C118 H118 118.2 . . ?
C117 C118 H118 118.2 . . ?
C99 C98 C113 123.5(16) . . ?
C99 C98 C97 124.1(16) . . ?
C113 C98 C97 112.3(14) . . ?
C97 C96 C95 105.2(15) . . ?
C97 C96 H96 127.4 . . ?
C95 C96 H96 127.4 . . ?
C98 C99 N8 126.5(15) . . ?
C98 C99 C100 121.5(16) . . ?
N8 C99 C100 111.8(12) . . ?
C36 C35 C34 106.0(15) . . ?
C36 C35 H35 127.0 . . ?
C34 C35 H35 127.0 . . ?
C52 C51 C50 122.8(19) . . ?
C52 C51 H51 118.6 . . ?
C50 C51 H51 118.6 . . ?
C145 N13 C145 97(2) 2_657 . ?
C145 N13 Fe4 131.5(12) 2_657 . ?
C145 N13 Fe4 131.5(12) . . ?
C142 C141 C140 111(2) . . ?
C142 C141 H141 124.7 . . ?
C140 C141 H141 124.7 . . ?
C02L C04F C03S 111.5(16) . . ?
C02L C04F Zr6 80.0(12) . . ?
C03S C04F Zr6 70.6(9) . . ?
C02L C04F H04F 123.9 . . ?
C03S C04F H04F 123.9 . . ?
Zr6 C04F H04F 123.9 . . ?
C102 C101 C100 105.4(13) . . ?
C102 C101 H101 127.3 . . ?
C100 C101 H101 127.3 . . ?
C124 C119 C120 119.9(15) . . ?
C124 C119 C103 122.6(16) . . ?
C120 C119 C103 117.5(16) . . ?
C92 C87 C88 117.2(13) . . ?
C92 C87 C86 118.6(14) . . ?
C88 C87 C86 124.1(15) . . ?
N2 C70 C69 124.5(15) . . ?
N2 C70 C71 111.2(16) . . ?
C69 C70 C71 124.0(18) . . ?
C109 C110 C111 104.0(14) . . ?
C109 C110 H110 128.0 . . ?
C111 C110 H110 128.0 . . ?
C17 C18 C19 121.2(17) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C136 C135 C134 118.9(18) . . ?
C136 C135 H135 120.5 . . ?
C134 C135 H135 120.5 . . ?
C121 C122 C123 122.5(15) . . ?
C121 C122 H122 118.8 . . ?
C123 C122 H122 118.8 . . ?
C66 C65 C64 122(2) . . ?
C66 C65 H65 119.1 . . ?
C64 C65 H65 119.1 . . ?
O3 C62 O4 127.4(12) . . ?
O3 C62 C63 117.2(13) . . ?
O4 C62 C63 115.0(15) . . ?
C50 C55 C54 112(2) . . ?
C50 C55 H55 124.0 . . ?
C54 C55 H55 124.0 . . ?
C22 C21 C20 115.2(18) . . ?
C22 C21 H21 122.4 . . ?
C20 C21 H21 122.4 . . ?
C5 C4 C3 110.2(18) . . ?
C5 C4 Zr1 72.6(8) . . ?
C3 C4 Zr1 76.7(10) . . ?
C5 C4 H4 124.6 . . ?
C3 C4 H4 124.6 . . ?
Zr1 C4 H4 124.6 . . ?
C047 C04T C03W 106.8(19) . . ?
C047 C04T Zr4 73.5(10) . . ?
C03W C04T Zr4 74.9(10) . . ?
C047 C04T H04T 126.1 . . ?
C03W C04T H04T 126.1 . . ?
Zr4 C04T H04T 126.1 . . ?
C55 C50 C51 123.4(18) . . ?
C55 C50 C33 115.6(19) . . ?
C51 C50 C33 121.0(16) . . ?
C8 C9 C10 117.5(16) . . ?
C8 C9 Zr2 73.1(11) . . ?
C10 C9 Zr2 73.5(10) . . ?
C8 C9 H9 121.2 . . ?
C10 C9 H9 121.2 . . ?
Zr2 C9 H9 121.2 . . ?
C133 C134 C135 122.0(18) . . ?
C133 C134 H134 119.0 . . ?
C135 C134 H134 119.0 . . ?
C89 C88 C87 120.6(15) . . ?
C89 C88 H88 119.7 . . ?
C87 C88 H88 119.7 . . ?
C59 C58 C57 122(2) . . ?
C59 C58 H58 118.9 . . ?
C57 C58 H58 118.9 . . ?
C113 C114 C115 120(2) . . ?
C113 C114 H114 119.8 . . ?
C115 C114 H114 119.8 . . ?
C63 C68 C67 121.2(17) . . ?
C63 C68 H68 119.4 . . ?
C67 C68 H68 119.4 . . ?
C20 C19 C18 116.9(16) . . ?
C20 C19 H19 121.6 . . ?
C18 C19 H19 121.6 . . ?
C61 C60 C59 120(3) . . ?
C61 C60 H60 120.0 . . ?
C59 C60 H60 120.0 . . ?
C76 C76 C75 108.8(14) 2_556 . ?
C76 C76 H76 125.6 2_556 . ?
C75 C76 H76 125.6 . . ?
C40 C41 C42 111.3(16) . . ?
C40 C41 H41 124.4 . . ?
C42 C41 H41 124.4 . . ?
C05G C056 C05E 98.9(16) . . ?
C05G C056 Zr5 70.5(12) . . ?
C05E C056 Zr5 68.2(10) . . ?
C05G C056 H056 130.2 . . ?
C05E C056 H056 130.2 . . ?
Zr5 C056 H056 130.2 . . ?
C9 C10 C6 100.1(15) . . ?
C9 C10 Zr2 75.2(10) . . ?
C6 C10 Zr2 70.5(9) . . ?
C9 C10 H10 129.0 . . ?
C6 C10 H10 129.0 . . ?
Zr2 C10 H10 129.0 . . ?
C122 C121 C120 116.2(17) . . ?
C122 C121 H121 121.9 . . ?
C120 C121 H121 121.9 . . ?
C56 C57 C58 114(2) . . ?
C56 C57 H57 123.2 . . ?
C58 C57 H57 123.2 . . ?
C78 C77 N3 112.7(14) . . ?
C78 C77 C69 122.8(14) . . ?
N3 C77 C69 124.4(15) . . ?
C87 C92 C91 114.6(16) . . ?
C87 C92 H92 122.7 . . ?
C91 C92 H92 122.7 . . ?
C01W C05E C056 105.0(18) . . ?
C01W C05E Zr5 75.6(8) . . ?
C056 C05E Zr5 75.5(9) . . ?
C01W C05E H05E 126.5 . . ?
C056 C05E H05E 126.5 . . ?
Zr5 C05E H05E 126.5 . . ?
C03P C05G C056 115.1(18) . . ?
C03P C05G Zr5 79.3(12) . . ?
C056 C05G Zr5 77.3(12) . . ?
C03P C05G H05G 121.9 . . ?
C056 C05G H05G 121.9 . . ?
Zr5 C05G H05G 121.9 . . ?
C2 C3 C4 111.6(15) . . ?
C2 C3 Zr1 71.6(11) . . ?
C4 C3 Zr1 71.4(10) . . ?
C2 C3 H3 124.2 . . ?
C4 C3 H3 124.2 . . ?
Zr1 C3 H3 124.2 . . ?
C119 C120 C121 121.3(18) . . ?
C119 C120 H120 119.3 . . ?
C121 C120 H120 119.3 . . ?
C28 C27 N4 122.9(15) . . ?
C28 C27 C26 128.2(13) . . ?
N4 C27 C26 108.8(13) . . ?
C152 C147 C148 120.0 . . ?
C152 C147 C144 121.9(14) . . ?
C148 C147 C144 118.0(14) . . ?
C151 C152 C147 120.0 . . ?
C151 C152 H152 120.0 . . ?
C147 C152 H152 120.0 . . ?
C150 C151 C152 120.0 . . ?
C150 C151 H151 120.0 . . ?
C152 C151 H151 120.0 . . ?
C151 C150 C149 120.0 . . ?
C151 C150 H150 120.0 . . ?
C149 C150 H150 120.0 . . ?
C148 C149 C150 120.0 . . ?
C148 C149 H149 120.0 . . ?
C150 C149 H149 120.0 . . ?
C149 C148 C147 120.0 . . ?
C149 C148 H148 120.0 . . ?
C147 C148 H148 120.0 . . ?
N9 C104 C103 125.8(14) . . ?
N9 C104 C105 108.6(15) . . ?
C103 C104 C105 124.4(14) . . ?
C124 C123 C122 115.0(17) . . ?
C124 C123 H123 122.5 . . ?
C122 C123 H123 122.5 . . ?
O26 C165 N16 121.4(18) . . ?
O26 C165 H165 119.3 . . ?
N16 C165 H165 119.3 . . ?
C5 C1 C2 104.7(16) . . ?
C5 C1 Zr1 72.5(9) . . ?
C2 C1 Zr1 71.3(8) . . ?
C5 C1 H1 127.3 . . ?
C2 C1 H1 127.3 . . ?
Zr1 C1 H1 127.3 . . ?
C145 C153 C153 101.8(17) . 2_657 ?
C145 C153 H153 129.1 . . ?
C153 C153 H153 129.1 2_657 . ?
N16 C166 H16A 109.5 . . ?
N16 C166 H16B 109.5 . . ?
H16A C166 H16B 109.5 . . ?
N16 C166 H16C 109.5 . . ?
H16A C166 H16C 109.5 . . ?
H16B C166 H16C 109.5 . . ?
C106 C105 C104 108.0(13) . . ?
C106 C105 H105 126.0 . . ?
C104 C105 H105 126.0 . . ?
C141 C142 C143 106.5(19) . . ?
C141 C142 H142 126.8 . . ?
C143 C142 H142 126.8 . . ?
C3 C2 C1 105.0(17) . . ?
C3 C2 Zr1 78.2(12) . . ?
C1 C2 Zr1 71.8(9) . . ?
C3 C2 H2 126.6 . . ?
C1 C2 H2 126.6 . . ?
Zr1 C2 H2 126.6 . . ?
C14 C15 C11 107.7(19) . . ?
C14 C15 Zr3 71.5(12) . . ?
C11 C15 Zr3 75.4(10) . . ?
C14 C15 H15 125.8 . . ?
C11 C15 H15 125.8 . . ?
Zr3 C15 H15 125.8 . . ?
C4 C5 C1 108.1(19) . . ?
C4 C5 Zr1 75.0(9) . . ?
C1 C5 Zr1 74.6(9) . . ?
C4 C5 H5 125.4 . . ?
C1 C5 H5 125.4 . . ?
Zr1 C5 H5 125.4 . . ?
C90 C91 C92 125.9(16) . . ?
C90 C91 H91 117.0 . . ?
C92 C91 H91 117.0 . . ?
C75 C74 C73 120.4(19) . . ?
C75 C74 C79 129.9(19) . . ?
C73 C74 C79 110(2) . . ?
C153 C145 N13 119(2) . . ?
C153 C145 C144 122.9(18) . . ?
N13 C145 C144 117.8(17) . . ?
C77 C78 C78 105.3(9) . 2_556 ?
C77 C78 H78 127.4 . . ?
C78 C78 H78 127.4 2_556 . ?
N2 C73 C74 128(2) . . ?
N2 C73 C72 107.6(17) . . ?
C74 C73 C72 124.1(19) . . ?
C58 C59 C60 124(3) . . ?
C58 C59 H59 117.9 . . ?
C60 C59 H59 117.9 . . ?
N16 C164 H16D 109.5 . . ?
N16 C164 H16E 109.5 . . ?
H16D C164 H16E 109.5 . . ?
N16 C164 H16F 109.5 . . ?
H16D C164 H16F 109.5 . . ?
H16E C164 H16F 109.5 . . ?
C163 N17 C161 127(2) . . ?
C163 N17 C162 120.3(19) . . ?
C161 N17 C162 112.3(18) . . ?
O301 C163 N17 127.4(19) . . ?
O301 C163 H163 116.3 . . ?
N17 C163 H163 116.3 . . ?
N17 C161 H16G 109.5 . . ?
N17 C161 H16H 109.5 . . ?
H16G C161 H16H 109.5 . . ?
N17 C161 H16I 109.5 . . ?
H16G C161 H16I 109.5 . . ?
H16H C161 H16I 109.5 . . ?
N17 C162 H16J 109.5 . . ?
N17 C162 H16K 109.5 . . ?
H16J C162 H16K 109.5 . . ?
N17 C162 H16L 109.5 . . ?
H16J C162 H16L 109.5 . . ?
H16K C162 H16L 109.5 . . ?
C118 C117 C116 119.6(18) . . ?
C118 C117 H117 120.2 . . ?
C116 C117 H117 120.2 . . ?
C81 C80 C79 120.0 . . ?
C81 C80 H80 120.0 . . ?
C79 C80 H80 120.0 . . ?
C80 C81 C82 120.0 . . ?
C80 C81 H81 120.0 . . ?
C82 C81 H81 120.0 . . ?
C81 C82 C83 120.0 . . ?
C81 C82 H82 120.0 . . ?
C83 C82 H82 120.0 . . ?
C82 C83 C84 120.0 . . ?
C82 C83 H83 120.0 . . ?
C84 C83 H83 120.0 . . ?
C79 C84 C83 120.0 . . ?
C79 C84 H84 120.0 . . ?
C83 C84 H84 120.0 . . ?
C84 C79 C80 120.0 . . ?
C84 C79 C74 123.6(14) . . ?
C80 C79 C74 116.3(14) . . ?
N18 C160 O28 107(3) . . ?
N18 C160 H160 126.7 . . ?
O28 C160 H160 126.7 . . ?
C03W C85 C167 116.0(19) . . ?
C03W C85 Zr4 75.7(11) . . ?
C167 C85 Zr4 72.9(9) . . ?
C03W C85 H85 122.0 . . ?
C167 C85 H85 122.0 . . ?
Zr4 C85 H85 122.0 . . ?
C85 C167 C047 96.7(17) . . ?
C85 C167 Zr4 75.7(11) . . ?
C047 C167 Zr4 71.5(9) . . ?
C85 C167 H167 130.0 . . ?
C047 C167 H167 130.0 . . ?
Zr4 C167 H167 130.0 . . ?
N18 C158 H15A 109.5 . . ?
N18 C158 H15B 109.5 . . ?
H15A C158 H15B 109.5 . . ?
N18 C158 H15C 109.5 . . ?
H15A C158 H15C 109.5 . . ?
H15B C158 H15C 109.5 . . ?
N18 C159 H15D 109.5 . . ?
N18 C159 H15E 109.5 . . ?
H15D C159 H15E 109.5 . . ?
N18 C159 H15F 109.5 . . ?
H15D C159 H15F 109.5 . . ?
H15E C159 H15F 109.5 . . ?
C158 N18 C160 129(3) . . ?
C158 N18 C159 118(3) . . ?
C160 N18 C159 113(3) . . ?
C156 N15 C157 129(4) . . ?
C156 N15 C155 121(4) . . ?
C157 N15 C155 110(4) . . ?
N15 C156 O25 105(3) . . ?
N15 C156 H156 127.6 . . ?
O25 C156 H156 127.6 . . ?
N15 C155 H15G 109.5 . . ?
N15 C155 H15H 109.5 . . ?
H15G C155 H15H 109.5 . . ?
N15 C155 H15I 109.5 . . ?
H15G C155 H15I 109.5 . . ?
H15H C155 H15I 109.5 . . ?
N15 C157 H15J 109.5 . . ?
N15 C157 H15K 109.5 . . ?
H15J C157 H15K 109.5 . . ?
N15 C157 H15L 109.5 . . ?
H15J C157 H15L 109.5 . . ?
H15K C157 H15L 109.5 . . ?
 
loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion_publ_flag
C109 N10 C112 C111 -0.1(19) . . . . ?
Fe3 N10 C112 C111 -167.0(11) . . . . ?
C109 N10 C112 C93 172.8(17) . . . . ?
Fe3 N10 C112 C93 6(3) . . . . ?
C37 C38 C39 N7 9(3) . . . . ?
C56 C38 C39 N7 179.3(15) . . . . ?
C37 C38 C39 C40 172.6(18) . . . . ?
C56 C38 C39 C40 -17(3) . . . . ?
C42 N7 C39 C38 173.7(17) . . . . ?
Fe2 N7 C39 C38 10(3) . . . . ?
C42 N7 C39 C40 8(2) . . . . ?
Fe2 N7 C39 C40 -156.1(13) . . . . ?
N6 C34 C33 C32 7(3) . . . . ?
C35 C34 C33 C32 -172.4(18) . . . . ?
N6 C34 C33 C50 172.8(15) . . . . ?
C35 C34 C33 C50 -7(2) . . . . ?
Zr5 O18 C86 O17 2(3) . . . . ?
Zr5 O18 C86 C87 -175.2(10) . . . . ?
Zr6 O17 C86 O18 -1(3) . . . . ?
Zr6 O17 C86 C87 176.2(10) . . . . ?
C33 C34 N6 C37 -178.3(16) . . . . ?
C35 C34 N6 C37 1.5(17) . . . . ?
C33 C34 N6 Fe2 16(2) . . . . ?
C35 C34 N6 Fe2 -164.6(10) . . . . ?
C39 C38 C56 C57 70(2) . . . . ?
C37 C38 C56 C57 -117.9(17) . . . . ?
C39 C38 C56 C61 -111.8(19) . . . . ?
C37 C38 C56 C61 60(2) . . . . ?
C45 C46 C47 C48 -4(3) . . . . ?
C49 C46 C47 C48 175.8(16) . . . . ?
Zr6 O16 C132 O15 0(2) . . . . ?
Zr6 O16 C132 C133 -178.1(10) . . . . ?
Zr4 O15 C132 O16 1(2) . . . . ?
Zr4 O15 C132 C133 179.2(10) . . . . ?
C99 N8 C102 C103 -176.2(15) . . . . ?
Fe3 N8 C102 C103 14(2) . . . . ?
C99 N8 C102 C101 -1.5(18) . . . . ?
Fe3 N8 C102 C101 -171.3(12) . . . . ?
Zr3 O6 C16 O5 13(2) . . . . ?
Zr3 O6 C16 C17 -171.6(10) . . . . ?
Zr2 O5 C16 O6 -13(2) . . . . ?
Zr2 O5 C16 C17 170.6(10) . . . . ?
C22 C17 C16 O6 -171.7(16) . . . . ?
C18 C17 C16 O6 8(2) . . . . ?
C22 C17 C16 O5 4(2) . . . . ?
C18 C17 C16 O5 -176.4(14) . . . . ?
C9 C8 C7 C6 -2.0(18) . . . . ?
Zr2 C8 C7 C6 68.1(10) . . . . ?
C9 C8 C7 Zr2 -70.0(12) . . . . ?
C140 N12 C143 C144 -171(2) . . . . ?
Fe4 N12 C143 C144 8(3) . . . . ?
C140 N12 C143 C142 1(2) . . . . ?
Fe4 N12 C143 C142 179.4(15) . . . . ?
C111 C112 C93 C90 -19(2) . . . . ?
N10 C112 C93 C90 169.2(16) . . . . ?
C111 C112 C93 C94 177.1(16) . . . . ?
N10 C112 C93 C94 5(3) . . . . ?
C42 C23 C24 N4 9(3) . . . . ?
C20 C23 C24 N4 -173.9(17) . . . . ?
C42 C23 C24 C25 -172.0(17) . . . . ?
C20 C23 C24 C25 5(3) . . . . ?
C26 C25 C24 C23 176.4(19) . . . . ?
C26 C25 C24 N4 -5(2) . . . . ?
C139 C146 C154 C154 -171(3) . . . 2_657 ?
N14 C146 C154 C154 -3(3) . . . 2_657 ?
C57 C56 C61 C60 -4(3) . . . . ?
C38 C56 C61 C60 178(2) . . . . ?
C112 C93 C90 C91 -79(2) . . . . ?
C94 C93 C90 C91 86(2) . . . . ?
C112 C93 C90 C89 110.0(18) . . . . ?
C94 C93 C90 C89 -85(2) . . . . ?
C75 N1 C75 C74 -179(3) 2_556 . . . ?
Fe1 N1 C75 C74 1(3) . . . . ?
C75 N1 C75 C76 -3.9(11) 2_556 . . . ?
Fe1 N1 C75 C76 176.1(11) . . . . ?
C34 N6 C37 C38 -174.5(15) . . . . ?
Fe2 N6 C37 C38 -9(2) . . . . ?
C34 N6 C37 C36 -1.9(16) . . . . ?
Fe2 N6 C37 C36 163.3(10) . . . . ?
C39 C38 C37 N6 -9(3) . . . . ?
C56 C38 C37 N6 -179.9(13) . . . . ?
C39 C38 C37 C36 179.5(17) . . . . ?
C56 C38 C37 C36 9(2) . . . . ?
C35 C36 C37 N6 1.7(18) . . . . ?
C35 C36 C37 C38 173.9(16) . . . . ?
C34 C33 C32 N5 -13(3) . . . . ?
C50 C33 C32 N5 -177.0(17) . . . . ?
C34 C33 C32 C31 173.8(16) . . . . ?
C50 C33 C32 C31 9(3) . . . . ?
C29 N5 C32 C33 178.6(18) . . . . ?
Fe2 N5 C32 C33 -7(3) . . . . ?
C29 N5 C32 C31 -6.7(18) . . . . ?
Fe2 N5 C32 C31 167.8(11) . . . . ?
C91 C90 C89 C88 6(3) . . . . ?
C93 C90 C89 C88 178.1(16) . . . . ?
C32 N5 C29 C28 -169.1(18) . . . . ?
Fe2 N5 C29 C28 16(2) . . . . ?
C32 N5 C29 C30 7.4(19) . . . . ?
Fe2 N5 C29 C30 -167.4(11) . . . . ?
N12 C143 C144 C147 -178.7(18) . . . . ?
C142 C143 C144 C147 11(4) . . . . ?
N12 C143 C144 C145 -3(4) . . . . ?
C142 C143 C144 C145 -173(2) . . . . ?
C30 C29 C28 C27 174.1(19) . . . . ?
N5 C29 C28 C27 -10(3) . . . . ?
C30 C29 C28 C43 0(3) . . . . ?
N5 C29 C28 C43 175.9(16) . . . . ?
C48 C43 C28 C29 76(3) . . . . ?
C44 C43 C28 C29 -106.9(19) . . . . ?
C48 C43 C28 C27 -99(2) . . . . ?
C44 C43 C28 C27 79(2) . . . . ?
C139 C146 N14 C146 169(3) . . . 2_657 ?
C154 C146 N14 C146 1.0(11) . . . 2_657 ?
C139 C146 N14 Fe4 -11(3) . . . . ?
C154 C146 N14 Fe4 -179.0(11) . . . . ?
C48 C43 C44 C45 -13(3) . . . . ?
C28 C43 C44 C45 169.4(17) . . . . ?
N10 C112 C111 C110 -2.2(19) . . . . ?
C93 C112 C111 C110 -175.6(15) . . . . ?
C97 N11 C94 C95 2(2) . . . . ?
Fe3 N11 C94 C95 168.0(13) . . . . ?
C97 N11 C94 C93 179.1(15) . . . . ?
Fe3 N11 C94 C93 -15(2) . . . . ?
C112 C93 C94 N11 -1(3) . . . . ?
C90 C93 C94 N11 -164.9(15) . . . . ?
C112 C93 C94 C95 176.5(16) . . . . ?
C90 C93 C94 C95 12(2) . . . . ?
C33 C32 C31 C30 178.4(18) . . . . ?
N5 C32 C31 C30 4(2) . . . . ?
C137 C138 C133 C134 -1(3) . . . . ?
C137 C138 C133 C132 174.9(15) . . . . ?
O16 C132 C133 C134 -15(2) . . . . ?
O15 C132 C133 C134 166.5(17) . . . . ?
O16 C132 C133 C138 169.1(15) . . . . ?
O15 C132 C133 C138 -9(2) . . . . ?
C38 C39 C40 C41 -176(2) . . . . ?
N7 C39 C40 C41 -10(2) . . . . ?
C03S C028 C02U C02L 9(2) . . . . ?
Zr6 C028 C02U C02L 71.4(14) . . . . ?
C03S C028 C02U Zr6 -62.7(13) . . . . ?
C04F C02L C02U C028 -7(2) . . . . ?
Zr6 C02L C02U C028 -70.7(16) . . . . ?
C04F C02L C02U Zr6 64.1(13) . . . . ?
N14 C146 C139 C140 5(4) . . . . ?
C154 C146 C139 C140 172(2) . . . . ?
N14 C146 C139 C136 -177.2(17) . . . . ?
C154 C146 C139 C136 -11(3) . . . . ?
C135 C136 C139 C140 -68(3) . . . . ?
C137 C136 C139 C140 98(2) . . . . ?
C135 C136 C139 C146 115(2) . . . . ?
C137 C136 C139 C146 -80(2) . . . . ?
C94 N11 C97 C96 0.6(19) . . . . ?
Fe3 N11 C97 C96 -166.1(12) . . . . ?
C94 N11 C97 C98 -168.9(15) . . . . ?
Fe3 N11 C97 C98 24(2) . . . . ?
C42 C23 C20 C19 -99(2) . . . . ?
C24 C23 C20 C19 84(2) . . . . ?
C42 C23 C20 C21 74(2) . . . . ?
C24 C23 C20 C21 -103(2) . . . . ?
C32 C31 C30 C29 1(2) . . . . ?
C28 C29 C30 C31 171.1(19) . . . . ?
N5 C29 C30 C31 -5(2) . . . . ?
Zr4 O19 C131 O20 13(2) 2_657 . . . ?
Zr4 O19 C131 C128 -170.3(9) 2_657 . . . ?
Zr5 O20 C131 O19 -16(2) 2_657 . . . ?
Zr5 O20 C131 C128 167.6(9) 2_657 . . . ?
N11 C94 C95 C96 -4(2) . . . . ?
C93 C94 C95 C96 178.9(16) . . . . ?
C15 C11 C12 C13 -4.3(19) . . . . ?
Zr3 C11 C12 C13 -68.0(12) . . . . ?
C15 C11 C12 Zr3 63.7(11) . . . . ?
C14 C13 C12 C11 5.5(19) . . . . ?
Zr3 C13 C12 C11 70.2(13) . . . . ?
C14 C13 C12 Zr3 -64.7(10) . . . . ?
C146 C139 C140 C141 -175(2) . . . . ?
C136 C139 C140 C141 8(3) . . . . ?
C146 C139 C140 N12 -5(4) . . . . ?
C136 C139 C140 N12 178.2(18) . . . . ?
C143 N12 C140 C139 -173(2) . . . . ?
Fe4 N12 C140 C139 9(3) . . . . ?
C143 N12 C140 C141 -1(2) . . . . ?
Fe4 N12 C140 C141 -179.2(14) . . . . ?
C23 C24 N4 C27 -179.5(18) . . . . ?
C25 C24 N4 C27 1.6(17) . . . . ?
C23 C24 N4 Fe2 10(3) . . . . ?
C25 C24 N4 Fe2 -168.9(11) . . . . ?
C125 C126 C127 C128 -8(3) . . . . ?
C24 C23 C42 N7 -2(3) . . . . ?
C20 C23 C42 N7 -178.8(17) . . . . ?
C24 C23 C42 C41 173.1(19) . . . . ?
C20 C23 C42 C41 -4(3) . . . . ?
C39 N7 C42 C23 173.3(19) . . . . ?
Fe2 N7 C42 C23 -21(3) . . . . ?
C39 N7 C42 C41 -2.7(19) . . . . ?
Fe2 N7 C42 C41 162.6(12) . . . . ?
C112 N10 C109 C110 2.6(19) . . . . ?
Fe3 N10 C109 C110 169.9(11) . . . . ?
C112 N10 C109 C108 175.5(16) . . . . ?
Fe3 N10 C109 C108 -17(2) . . . . ?
C104 N9 C107 C106 0(2) . . . . ?
Fe3 N9 C107 C106 -166.7(14) . . . . ?
C104 N9 C107 C108 179.9(17) . . . . ?
Fe3 N9 C107 C108 13(3) . . . . ?
C43 C44 C45 C46 10(3) . . . . ?
C47 C46 C45 C44 -2(3) . . . . ?
C49 C46 C45 C44 178.7(18) . . . . ?
C127 C126 C125 C130 10(3) . . . . ?
C127 C126 C125 C108 -169.4(16) . . . . ?
C129 C130 C125 C126 -9(3) . . . . ?
C129 C130 C125 C108 170.7(18) . . . . ?
C70 C71 C72 C73 -6(2) . . . . ?
C24 C25 C26 C27 5(2) . . . . ?
N9 C107 C106 C105 -5(2) . . . . ?
C108 C107 C106 C105 175.2(18) . . . . ?
C125 C130 C129 C128 5(3) . . . . ?
C44 C43 C48 C47 8(3) . . . . ?
C28 C43 C48 C47 -174.9(16) . . . . ?
C46 C47 C48 C43 0(3) . . . . ?
C05E C01W C03P C05G 4(2) . . . . ?
Zr5 C01W C03P C05G -62.5(14) . . . . ?
C05E C01W C03P Zr5 66.2(11) . . . . ?
C55 C54 C53 C52 -9(4) . . . . ?
C51 C52 C53 C54 -1(4) . . . . ?
C02U C028 C03S C04F -7(2) . . . . ?
Zr6 C028 C03S C04F -72.9(11) . . . . ?
C02U C028 C03S Zr6 65.5(16) . . . . ?
C18 C17 C22 C21 -1(3) . . . . ?
C16 C17 C22 C21 178.4(17) . . . . ?
C126 C127 C128 C129 4(3) . . . . ?
C126 C127 C128 C131 178.3(15) . . . . ?
C130 C129 C128 C127 -2(3) . . . . ?
C130 C129 C128 C131 -177.1(16) . . . . ?
O19 C131 C128 C127 179.0(15) . . . . ?
O20 C131 C128 C127 -4(2) . . . . ?
O19 C131 C128 C129 -6(2) . . . . ?
O20 C131 C128 C129 171.0(15) . . . . ?
C68 C63 C64 C65 -6(3) . . . . ?
C62 C63 C64 C65 176.5(18) . . . . ?
C67 C66 C69 C70 -109(2) . . . . ?
C65 C66 C69 C70 81(3) . . . . ?
C67 C66 C69 C77 75(2) . . . . ?
C65 C66 C69 C77 -95(2) . . . . ?
C65 C66 C67 C68 -11(2) . . . . ?
C69 C66 C67 C68 178.6(15) . . . . ?
C8 C7 C6 C10 -1.7(16) . . . . ?
Zr2 C7 C6 C10 66.6(10) . . . . ?
C8 C7 C6 Zr2 -68.3(10) . . . . ?
C12 C13 C14 C15 -4.6(19) . . . . ?
Zr3 C13 C14 C15 -71.3(13) . . . . ?
C12 C13 C14 Zr3 66.7(11) . . . . ?
Zr3 O10 C49 O9 -13(2) 2_556 . . . ?
Zr3 O10 C49 C46 173.9(11) 2_556 . . . ?
Zr1 O9 C49 O10 11(2) 2_556 . . . ?
Zr1 O9 C49 C46 -175.7(10) 2_556 . . . ?
C47 C46 C49 O10 -1(2) . . . . ?
C45 C46 C49 O10 178.7(17) . . . . ?
C47 C46 C49 O9 -174.1(16) . . . . ?
C45 C46 C49 O9 5(3) . . . . ?
C106 C107 C108 C109 -173.3(19) . . . . ?
N9 C107 C108 C109 7(3) . . . . ?
C106 C107 C108 C125 6(3) . . . . ?
N9 C107 C108 C125 -174.0(16) . . . . ?
N10 C109 C108 C107 -4(3) . . . . ?
C110 C109 C108 C107 168.1(18) . . . . ?
N10 C109 C108 C125 176.7(15) . . . . ?
C110 C109 C108 C125 -11(2) . . . . ?
C126 C125 C108 C107 104(2) . . . . ?
C130 C125 C108 C107 -76(2) . . . . ?
C126 C125 C108 C109 -77(2) . . . . ?
C130 C125 C108 C109 104(2) . . . . ?
C133 C138 C137 C136 6(3) . . . . ?
C135 C136 C137 C138 -11(3) . . . . ?
C139 C136 C137 C138 -176.6(15) . . . . ?
N8 C102 C103 C104 -8(3) . . . . ?
C101 C102 C103 C104 177.9(16) . . . . ?
N8 C102 C103 C119 -178.4(15) . . . . ?
C101 C102 C103 C119 7(2) . . . . ?
C114 C115 C116 C117 -7(3) . . . . ?
C114 C113 C118 C117 -2(2) . . . . ?
C98 C113 C118 C117 174.1(15) . . . . ?
C118 C113 C98 C99 -105(2) . . . . ?
C114 C113 C98 C99 71(2) . . . . ?
C118 C113 C98 C97 72.6(19) . . . . ?
C114 C113 C98 C97 -110.9(18) . . . . ?
C96 C97 C98 C99 -178.0(18) . . . . ?
N11 C97 C98 C99 -10(3) . . . . ?
C96 C97 C98 C113 4(2) . . . . ?
N11 C97 C98 C113 172.5(14) . . . . ?
N11 C97 C96 C95 -3(2) . . . . ?
C98 C97 C96 C95 166.5(17) . . . . ?
C94 C95 C96 C97 4(2) . . . . ?
C113 C98 C99 N8 -177.6(15) . . . . ?
C97 C98 C99 N8 5(3) . . . . ?
C113 C98 C99 C100 -4(3) . . . . ?
C97 C98 C99 C100 179.0(15) . . . . ?
C102 N8 C99 C98 175.3(16) . . . . ?
Fe3 N8 C99 C98 -15(2) . . . . ?
C102 N8 C99 C100 0.8(17) . . . . ?
Fe3 N8 C99 C100 170.5(11) . . . . ?
C101 C100 C99 C98 -174.6(16) . . . . ?
C101 C100 C99 N8 0.2(19) . . . . ?
C37 C36 C35 C34 -0.7(19) . . . . ?
N6 C34 C35 C36 -0.5(19) . . . . ?
C33 C34 C35 C36 179.3(17) . . . . ?
C53 C52 C51 C50 6(3) . . . . ?
C139 C140 C141 C142 172(2) . . . . ?
N12 C140 C141 C142 0(3) . . . . ?
C02U C02L C04F C03S 1(2) . . . . ?
Zr6 C02L C04F C03S 64.4(12) . . . . ?
C02U C02L C04F Zr6 -62.9(12) . . . . ?
C028 C03S C04F C02L 3(2) . . . . ?
Zr6 C03S C04F C02L -70.3(14) . . . . ?
C028 C03S C04F Zr6 73.7(11) . . . . ?
N8 C102 C101 C100 1.7(19) . . . . ?
C103 C102 C101 C100 176.6(14) . . . . ?
C99 C100 C101 C102 -1.1(19) . . . . ?
C123 C124 C119 C120 4(3) . . . . ?
C123 C124 C119 C103 -177.8(15) . . . . ?
C102 C103 C119 C124 113(2) . . . . ?
C104 C103 C119 C124 -58(2) . . . . ?
C102 C103 C119 C120 -69(2) . . . . ?
C104 C103 C119 C120 120(2) . . . . ?
O18 C86 C87 C92 179.2(16) . . . . ?
O17 C86 C87 C92 2(2) . . . . ?
O18 C86 C87 C88 -5(2) . . . . ?
O17 C86 C87 C88 177.5(15) . . . . ?
C73 N2 C70 C69 -178(2) . . . . ?
Fe1 N2 C70 C69 -2(3) . . . . ?
C73 N2 C70 C71 -4(2) . . . . ?
Fe1 N2 C70 C71 172.7(14) . . . . ?
C77 C69 C70 N2 -8(3) . . . . ?
C66 C69 C70 N2 177(2) . . . . ?
C77 C69 C70 C71 178.3(19) . . . . ?
C66 C69 C70 C71 3(3) . . . . ?
C72 C71 C70 N2 6(3) . . . . ?
C72 C71 C70 C69 -179(2) . . . . ?
N10 C109 C110 C111 -3.7(19) . . . . ?
C108 C109 C110 C111 -176.7(16) . . . . ?
C112 C111 C110 C109 3.6(18) . . . . ?
C22 C17 C18 C19 6(3) . . . . ?
C16 C17 C18 C19 -173.2(16) . . . . ?
C137 C136 C135 C134 11(3) . . . . ?
C139 C136 C135 C134 176.5(17) . . . . ?
C67 C66 C65 C64 10(3) . . . . ?
C69 C66 C65 C64 180.0(18) . . . . ?
C63 C64 C65 C66 -1(3) . . . . ?
Zr1 O3 C62 O4 -9(2) . . . . ?
Zr1 O3 C62 C63 177.9(9) . . . . ?
Zr2 O4 C62 O3 12(2) . . . . ?
Zr2 O4 C62 C63 -175.3(9) . . . . ?
C68 C63 C62 O3 -171.7(17) . . . . ?
C64 C63 C62 O3 6(2) . . . . ?
C68 C63 C62 O4 15(2) . . . . ?
C64 C63 C62 O4 -168.0(16) . . . . ?
C53 C54 C55 C50 13(3) . . . . ?
C17 C22 C21 C20 -2(3) . . . . ?
C19 C20 C21 C22 1(3) . . . . ?
C23 C20 C21 C22 -171.7(16) . . . . ?
C167 C047 C04T C03W -3(2) . . . . ?
Zr4 C047 C04T C03W -68.1(13) . . . . ?
C167 C047 C04T Zr4 65.2(11) . . . . ?
C85 C03W C04T C047 0(2) . . . . ?
Zr4 C03W C04T C047 67.2(13) . . . . ?
C85 C03W C04T Zr4 -67.3(14) . . . . ?
C54 C55 C50 C51 -8(3) . . . . ?
C54 C55 C50 C33 172.8(17) . . . . ?
C52 C51 C50 C55 -1(3) . . . . ?
C52 C51 C50 C33 177.8(18) . . . . ?
C32 C33 C50 C55 -85(2) . . . . ?
C34 C33 C50 C55 109(2) . . . . ?
C32 C33 C50 C51 96(2) . . . . ?
C34 C33 C50 C51 -70(2) . . . . ?
C7 C8 C9 C10 6(2) . . . . ?
Zr2 C8 C9 C10 -60.5(14) . . . . ?
C7 C8 C9 Zr2 66.1(11) . . . . ?
C138 C133 C134 C135 1(3) . . . . ?
C132 C133 C134 C135 -174.7(18) . . . . ?
C136 C135 C134 C133 -6(3) . . . . ?
C90 C89 C88 C87 -2(3) . . . . ?
C92 C87 C88 C89 2(3) . . . . ?
C86 C87 C88 C89 -173.8(16) . . . . ?
C118 C113 C114 C115 -6(3) . . . . ?
C98 C113 C114 C115 177.1(17) . . . . ?
C116 C115 C114 C113 11(3) . . . . ?
C64 C63 C68 C67 5(3) . . . . ?
C62 C63 C68 C67 -177.8(15) . . . . ?
C66 C67 C68 C63 4(3) . . . . ?
C21 C20 C19 C18 4(3) . . . . ?
C23 C20 C19 C18 176.7(16) . . . . ?
C17 C18 C19 C20 -8(3) . . . . ?
C56 C61 C60 C59 -5(4) . . . . ?
N1 C75 C76 C76 13(4) . . . 2_556 ?
C74 C75 C76 C76 -172(3) . . . 2_556 ?
C39 C40 C41 C42 8(3) . . . . ?
C23 C42 C41 C40 -180(2) . . . . ?
N7 C42 C41 C40 -4(2) . . . . ?
C8 C9 C10 C6 -6(2) . . . . ?
Zr2 C9 C10 C6 -66.6(9) . . . . ?
C8 C9 C10 Zr2 60.3(14) . . . . ?
C7 C6 C10 C9 4.4(16) . . . . ?
Zr2 C6 C10 C9 70.3(11) . . . . ?
C7 C6 C10 Zr2 -65.8(10) . . . . ?
C123 C122 C121 C120 6(3) . . . . ?
C61 C56 C57 C58 3(2) . . . . ?
C38 C56 C57 C58 -179.1(17) . . . . ?
C59 C58 C57 C56 7(3) . . . . ?
C77 N3 C77 C78 1.5(12) 2_556 . . . ?
Fe1 N3 C77 C78 -178.5(12) . . . . ?
C77 N3 C77 C69 178(2) 2_556 . . . ?
Fe1 N3 C77 C69 -2(2) . . . . ?
C70 C69 C77 C78 -174(2) . . . . ?
C66 C69 C77 C78 1(3) . . . . ?
C70 C69 C77 N3 10(3) . . . . ?
C66 C69 C77 N3 -175.1(16) . . . . ?
C88 C87 C92 C91 -6(3) . . . . ?
C86 C87 C92 C91 170.0(17) . . . . ?
C03P C01W C05E C056 1.7(18) . . . . ?
Zr5 C01W C05E C056 70.3(10) . . . . ?
C03P C01W C05E Zr5 -68.6(12) . . . . ?
C05G C056 C05E C01W -5.7(17) . . . . ?
Zr5 C056 C05E C01W -70.5(10) . . . . ?
C05G C056 C05E Zr5 64.7(12) . . . . ?
C01W C03P C05G C056 -8(2) . . . . ?
Zr5 C03P C05G C056 -70.4(16) . . . . ?
C01W C03P C05G Zr5 62.1(13) . . . . ?
C05E C056 C05G C03P 9(2) . . . . ?
Zr5 C056 C05G C03P 71.6(16) . . . . ?
C05E C056 C05G Zr5 -63.0(11) . . . . ?
C5 C4 C3 C2 5(2) . . . . ?
Zr1 C4 C3 C2 -60.5(15) . . . . ?
C5 C4 C3 Zr1 65.5(11) . . . . ?
C124 C119 C120 C121 -2(3) . . . . ?
C103 C119 C120 C121 179.8(17) . . . . ?
C122 C121 C120 C119 -3(3) . . . . ?
C29 C28 C27 N4 8(3) . . . . ?
C43 C28 C27 N4 -178.5(15) . . . . ?
C29 C28 C27 C26 -177.0(18) . . . . ?
C43 C28 C27 C26 -3(3) . . . . ?
C24 N4 C27 C28 177.2(16) . . . . ?
Fe2 N4 C27 C28 -13(2) . . . . ?
C24 N4 C27 C26 1.3(17) . . . . ?
Fe2 N4 C27 C26 171.6(11) . . . . ?
C25 C26 C27 C28 179.9(18) . . . . ?
C25 C26 C27 N4 -5(2) . . . . ?
C143 C144 C147 C152 67(2) . . . . ?
C145 C144 C147 C152 -109(2) . . . . ?
C143 C144 C147 C148 -108(2) . . . . ?
C145 C144 C147 C148 76(2) . . . . ?
C148 C147 C152 C151 0.0 . . . . ?
C144 C147 C152 C151 -175.5(17) . . . . ?
C147 C152 C151 C150 0.0 . . . . ?
C152 C151 C150 C149 0.0 . . . . ?
C151 C150 C149 C148 0.0 . . . . ?
C150 C149 C148 C147 0.0 . . . . ?
C152 C147 C148 C149 0.0 . . . . ?
C144 C147 C148 C149 175.7(17) . . . . ?
C107 N9 C104 C103 172.7(17) . . . . ?
Fe3 N9 C104 C103 -21(2) . . . . ?
C107 N9 C104 C105 4.8(18) . . . . ?
Fe3 N9 C104 C105 171.2(12) . . . . ?
C102 C103 C104 N9 11(3) . . . . ?
C119 C103 C104 N9 -177.9(15) . . . . ?
C102 C103 C104 C105 177.2(16) . . . . ?
C119 C103 C104 C105 -12(2) . . . . ?
C119 C124 C123 C122 -1(3) . . . . ?
C121 C122 C123 C124 -4(3) . . . . ?
C166 N16 C165 O26 4(3) . . . . ?
C164 N16 C165 O26 175.2(16) . . . . ?
C107 C106 C105 C104 7(2) . . . . ?
N9 C104 C105 C106 -8(2) . . . . ?
C103 C104 C105 C106 -176.0(17) . . . . ?
C140 C141 C142 C143 0(3) . . . . ?
N12 C143 C142 C141 -1(3) . . . . ?
C144 C143 C142 C141 170(3) . . . . ?
C4 C3 C2 C1 -7(2) . . . . ?
Zr1 C3 C2 C1 -67.3(11) . . . . ?
C4 C3 C2 Zr1 60.4(15) . . . . ?
C5 C1 C2 C3 6(2) . . . . ?
Zr1 C1 C2 C3 71.9(14) . . . . ?
C5 C1 C2 Zr1 -65.4(12) . . . . ?
C13 C14 C15 C11 2(2) . . . . ?
Zr3 C14 C15 C11 -67.3(12) . . . . ?
C13 C14 C15 Zr3 69.6(12) . . . . ?
C12 C11 C15 C14 1(2) . . . . ?
Zr3 C11 C15 C14 64.7(13) . . . . ?
C12 C11 C15 Zr3 -63.7(12) . . . . ?
C3 C4 C5 C1 0(2) . . . . ?
Zr1 C4 C5 C1 67.8(12) . . . . ?
C3 C4 C5 Zr1 -68.1(13) . . . . ?
C2 C1 C5 C4 -3.6(18) . . . . ?
Zr1 C1 C5 C4 -68.2(11) . . . . ?
C2 C1 C5 Zr1 64.6(11) . . . . ?
C89 C90 C91 C92 -12(3) . . . . ?
C93 C90 C91 C92 177(2) . . . . ?
C87 C92 C91 C90 12(3) . . . . ?
N1 C75 C74 C73 9(3) . . . . ?
C76 C75 C74 C73 -164(2) . . . . ?
N1 C75 C74 C79 -175.4(16) . . . . ?
C76 C75 C74 C79 11(4) . . . . ?
C153 C153 C145 N13 8(3) 2_657 . . . ?
C153 C153 C145 C144 -170(2) 2_657 . . . ?
C145 N13 C145 C153 -3.6(15) 2_657 . . . ?
Fe4 N13 C145 C153 176.4(15) . . . . ?
C145 N13 C145 C144 174(3) 2_657 . . . ?
Fe4 N13 C145 C144 -6(3) . . . . ?
C143 C144 C145 C153 180(3) . . . . ?
C147 C144 C145 C153 -5(3) . . . . ?
C143 C144 C145 N13 2(4) . . . . ?
C147 C144 C145 N13 177.6(16) . . . . ?
N3 C77 C78 C78 -4(3) . . . 2_556 ?
C69 C77 C78 C78 180(2) . . . 2_556 ?
C70 N2 C73 C74 -177(2) . . . . ?
Fe1 N2 C73 C74 7(3) . . . . ?
C70 N2 C73 C72 0(2) . . . . ?
Fe1 N2 C73 C72 -176.5(13) . . . . ?
C75 C74 C73 N2 -14(3) . . . . ?
C79 C74 C73 N2 170(2) . . . . ?
C75 C74 C73 C72 170(2) . . . . ?
C79 C74 C73 C72 -6(3) . . . . ?
C71 C72 C73 N2 4(3) . . . . ?
C71 C72 C73 C74 -179(2) . . . . ?
C57 C58 C59 C60 -17(5) . . . . ?
C61 C60 C59 C58 16(6) . . . . ?
C161 N17 C163 O301 177(2) . . . . ?
C162 N17 C163 O301 -5(4) . . . . ?
C113 C118 C117 C116 6(2) . . . . ?
C115 C116 C117 C118 -2(2) . . . . ?
C79 C80 C81 C82 0.0 . . . . ?
C80 C81 C82 C83 0.0 . . . . ?
C81 C82 C83 C84 0.0 . . . . ?
C82 C83 C84 C79 0.0 . . . . ?
C83 C84 C79 C80 0.0 . . . . ?
C83 C84 C79 C74 178.0(17) . . . . ?
C81 C80 C79 C84 0.0 . . . . ?
C81 C80 C79 C74 -178.1(16) . . . . ?
C75 C74 C79 C84 123(2) . . . . ?
C73 C74 C79 C84 -61.3(19) . . . . ?
C75 C74 C79 C80 -59(2) . . . . ?
C73 C74 C79 C80 116.7(17) . . . . ?
C04T C03W C85 C167 4(2) . . . . ?
Zr4 C03W C85 C167 -62.5(14) . . . . ?
C04T C03W C85 Zr4 66.2(14) . . . . ?
C03W C85 C167 C047 -5(2) . . . . ?
Zr4 C85 C167 C047 -68.9(9) . . . . ?
C03W C85 C167 Zr4 64.0(16) . . . . ?
C04T C047 C167 C85 4.6(18) . . . . ?
Zr4 C047 C167 C85 72.4(11) . . . . ?
C04T C047 C167 Zr4 -67.8(13) . . . . ?
O28 C160 N18 C158 3(4) . . . . ?
O28 C160 N18 C159 177(2) . . . . ?
C157 N15 C156 O25 -23(6) . . . . ?
C155 N15 C156 O25 161(3) . . . . ?
 
_refine_diff_density_max    1.978
_refine_diff_density_min   -1.305
_refine_diff_density_rms    0.104


loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1  0.126  0.071  0.463      9639      2357 ' '
_platon_squeeze_details
;
;
