 
data_38
  
_audit_creation_method            'SHELXL-2018/3' 
_shelx_SHELXL_version_number      '2018/3' 
_chemical_name_systematic         ? 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety
 'C58 H54 N8 O13 Zr2, 0.5(C4 H8 O2)'
_chemical_formula_sum 
 'C60 H58 N8 O14 Zr2' 
_chemical_formula_weight          1297.58 
  
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' 
 '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       tetragonal 
_space_group_IT_number            86 
_space_group_name_H-M_alt         'P 42/n' 
_space_group_name_Hall            '-P 4bc' 
  
_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+1/2, -y+1/2, z' 
 '-y, x+1/2, z+1/2' 
 'y+1/2, -x, z+1/2' 
 '-x, -y, -z' 
 'x-1/2, y-1/2, -z' 
 'y, -x-1/2, -z-1/2' 
 '-y-1/2, x, -z-1/2' 
  
_cell_length_a                    16.9933(2) 
_cell_length_b                    16.9933(2) 
_cell_length_c                    20.7250(4) 
_cell_angle_alpha                 90 
_cell_angle_beta                  90 
_cell_angle_gamma                 90 
_cell_volume                      5984.8(2) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     2886 
_cell_measurement_theta_min       4.2440 
_cell_measurement_theta_max       72.3780 
  
_exptl_crystal_description        needles 
_exptl_crystal_colour             Colourless 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ? 
_exptl_crystal_density_diffrn     1.440 
_exptl_crystal_F_000              2664 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max           0.416 
_exptl_crystal_size_mid           0.035 
_exptl_crystal_size_min           0.024 
_exptl_absorpt_coefficient_mu     3.454 
_shelx_estimated_absorpt_T_min    ? 
_shelx_estimated_absorpt_T_max    ? 
_exptl_absorpt_correction_type    analytical 
_exptl_absorpt_correction_T_min   0.518 
_exptl_absorpt_correction_T_max   0.919 
_exptl_absorpt_process_details     
; 
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
; 
_exptl_absorpt_special_details    ? 
_diffrn_ambient_temperature       173(2) 
_diffrn_radiation_wavelength      1.54184 
_diffrn_radiation_type            CuK\a 
_diffrn_source                    'Enhance Ultra (Cu) X-ray Source' 
_diffrn_measurement_device_type   'Agilent Xcalibur PX Ultra A' 
_diffrn_measurement_method        'omega scans' 
_diffrn_detector_area_resol_mean  10.4115 
_diffrn_reflns_number             9398 
_diffrn_reflns_av_unetI/netI      0.0462 
_diffrn_reflns_av_R_equivalents   0.0304 
_diffrn_reflns_limit_h_min        -11 
_diffrn_reflns_limit_h_max        20 
_diffrn_reflns_limit_k_min        -20 
_diffrn_reflns_limit_k_max        18 
_diffrn_reflns_limit_l_min        -24 
_diffrn_reflns_limit_l_max        17 
_diffrn_reflns_theta_min          3.363 
_diffrn_reflns_theta_max          73.572 
_diffrn_reflns_theta_full         67.684 
_diffrn_measured_fraction_theta_max   0.946 
_diffrn_measured_fraction_theta_full  0.984 
_diffrn_reflns_Laue_measured_fraction_max    0.946 
_diffrn_reflns_Laue_measured_fraction_full   0.984 
_diffrn_reflns_point_group_measured_fraction_max   0.946 
_diffrn_reflns_point_group_measured_fraction_full  0.984 
_reflns_number_total              5718 
_reflns_number_gt                 4125 
_reflns_threshold_expression      'I > 2σ(I)' 
_reflns_Friedel_coverage          0.000 
_reflns_Friedel_fraction_max      . 
_reflns_Friedel_fraction_full     . 
  
_reflns_special_details 
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
; 
  
_computing_data_collection        'CrysAlisPro, Rigaku OD' 
_computing_cell_refinement        'CrysAlisPro, Rigaku OD' 
_computing_data_reduction         'CrysAlisPro, Rigaku OD' 
_computing_structure_solution     'SHELXS-2014 (Sheldrick, 2017)' 
_computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'CIFTAB-2014 (Sheldrick, 2017)' 
_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)+(0.0307P)²+2.5080P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      ? 
_atom_sites_solution_secondary    ? 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        . 
_refine_ls_number_reflns          5718 
_refine_ls_number_parameters      368 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0575 
_refine_ls_R_factor_gt            0.0343 
_refine_ls_wR_factor_ref          0.0825 
_refine_ls_wR_factor_gt           0.0722 
_refine_ls_goodness_of_fit_ref    1.008 
_refine_ls_restrained_S_all       1.008 
_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 0.76954(2) 0.36235(2) 0.52964(2) 0.02606(7) Uani 1 1 d . . . . . 
N1 N 0.67511(18) 0.4007(2) 0.77514(12) 0.0464(8) Uani 1 1 d . . . . . 
N2 N 0.64803(15) 0.41007(16) 0.71200(11) 0.0318(6) Uani 1 1 d . . . . . 
C3 C 0.70128(17) 0.38221(17) 0.66789(13) 0.0265(6) Uani 1 1 d . . . . . 
O3 O 0.68960(12) 0.38486(13) 0.60705(9) 0.0309(5) Uani 1 1 d . . . . . 
C4 C 0.76521(18) 0.35438(18) 0.70384(13) 0.0298(6) Uani 1 1 d . . . . . 
C5 C 0.7440(2) 0.3676(2) 0.76891(16) 0.0433(9) Uani 1 1 d . . . . . 
H5A H 0.776467 0.353765 0.804434 0.052 Uiso 1 1 calc R U . . . 
C6 C 0.57558(19) 0.44883(19) 0.70084(15) 0.0332(7) Uani 1 1 d . . . . . 
C7 C 0.5430(2) 0.4937(2) 0.74982(18) 0.0482(9) Uani 1 1 d . . . . . 
H7A H 0.569675 0.499208 0.789870 0.058 Uiso 1 1 calc R U . . . 
C8 C 0.4709(2) 0.5308(3) 0.7399(2) 0.0580(11) Uani 1 1 d . . . . . 
H8A H 0.448181 0.560964 0.773670 0.070 Uiso 1 1 calc R U . . . 
C9 C 0.4321(2) 0.5245(2) 0.6820(2) 0.0518(10) Uani 1 1 d . . . . . 
H9A H 0.383241 0.550445 0.675480 0.062 Uiso 1 1 calc R U . . . 
C10 C 0.4651(2) 0.4801(2) 0.63372(19) 0.0520(10) Uani 1 1 d . . . . . 
H10A H 0.438547 0.475597 0.593527 0.062 Uiso 1 1 calc R U . . . 
C11 C 0.5365(2) 0.4415(2) 0.64247(17) 0.0446(9) Uani 1 1 d . . . . . 
H11A H 0.558257 0.410446 0.608774 0.054 Uiso 1 1 calc R U . . . 
C12 C 0.83329(18) 0.32288(17) 0.67433(15) 0.0284(6) Uani 1 1 d . . . . . 
O12 O 0.84319(12) 0.32079(13) 0.61508(10) 0.0321(5) Uani 1 1 d . . . . . 
O13 O 0.88812(12) 0.29585(13) 0.71419(10) 0.0349(5) Uani 1 1 d . . . . . 
C14 C 0.96018(19) 0.2655(2) 0.68472(18) 0.0450(8) Uani 1 1 d . . . . . 
H14A H 0.988270 0.308183 0.661749 0.054 Uiso 1 1 calc R U . . . 
H14B H 0.947492 0.223459 0.653346 0.054 Uiso 1 1 calc R U . . . 
C15 C 1.0104(3) 0.2334(3) 0.7382(2) 0.0665(13) Uani 1 1 d . . . . . 
H15A H 1.058339 0.210308 0.719963 0.100 Uiso 1 1 calc R U . . . 
H15B H 0.981084 0.192964 0.761768 0.100 Uiso 1 1 calc R U . . . 
H15C H 1.024651 0.276132 0.767781 0.100 Uiso 1 1 calc R U . . . 
N21 N 1.07769(17) 0.40542(18) 0.55123(15) 0.0435(7) Uani 1 1 d . . . . . 
N22 N 1.02307(15) 0.36171(16) 0.51578(13) 0.0356(6) Uani 1 1 d . . . . . 
C23 C 0.94860(17) 0.38895(18) 0.52367(14) 0.0294(6) Uani 1 1 d . . . . . 
O23 O 0.88819(12) 0.35845(13) 0.49537(10) 0.0305(5) Uani 1 1 d . . . . . 
C24 C 0.95441(19) 0.45305(19) 0.56584(14) 0.0331(7) Uani 1 1 d . . . . . 
C25 C 1.03535(19) 0.4599(2) 0.58018(17) 0.0391(7) Uani 1 1 d . . . . . 
H25A H 1.056805 0.499315 0.607542 0.047 Uiso 1 1 calc R U . . . 
C26 C 1.04900(19) 0.2938(2) 0.48135(17) 0.0390(7) Uani 1 1 d . . . . . 
C27 C 1.1142(3) 0.2531(3) 0.5028(2) 0.0634(12) Uani 1 1 d . . . . . 
H27A H 1.141520 0.270198 0.540269 0.076 Uiso 1 1 calc R U . . . 
C28 C 1.1398(3) 0.1871(3) 0.4695(3) 0.0823(16) Uani 1 1 d . . . . . 
H28A H 1.184753 0.159175 0.484227 0.099 Uiso 1 1 calc R U . . . 
C29 C 1.1005(3) 0.1618(3) 0.4153(3) 0.0712(14) Uani 1 1 d . . . . . 
H29A H 1.117674 0.116170 0.392923 0.085 Uiso 1 1 calc R U . . . 
C30 C 1.0364(2) 0.2030(2) 0.3939(2) 0.0571(11) Uani 1 1 d . . . . . 
H30A H 1.009275 0.185489 0.356469 0.069 Uiso 1 1 calc R U . . . 
C31 C 1.0102(2) 0.2697(2) 0.42559(19) 0.0457(9) Uani 1 1 d . . . . . 
H31A H 0.966525 0.298527 0.409570 0.055 Uiso 1 1 calc R U . . . 
C32 C 0.88698(19) 0.49704(18) 0.58508(14) 0.0328(7) Uani 1 1 d . . . . . 
O32 O 0.81817(12) 0.47698(13) 0.57225(10) 0.0342(5) Uani 1 1 d . . . . . 
O33 O 0.90111(13) 0.56261(13) 0.61837(11) 0.0389(5) Uani 1 1 d . . . . . 
C34 C 0.8339(2) 0.6118(2) 0.63547(18) 0.0464(9) Uani 1 1 d . . . . . 
H34A H 0.794918 0.610017 0.600008 0.056 Uiso 1 1 calc R U . . . 
H34B H 0.851786 0.666991 0.640026 0.056 Uiso 1 1 calc R U . . . 
C35 C 0.7953(3) 0.5869(3) 0.6962(2) 0.0680(12) Uani 1 1 d . . . . . 
H35A H 0.772945 0.534166 0.690657 0.102 Uiso 1 1 calc R U . . . 
H35B H 0.753242 0.624060 0.707048 0.102 Uiso 1 1 calc R U . . . 
H35C H 0.834203 0.585948 0.731117 0.102 Uiso 1 1 calc R U . . . 
C41 C 0.6886(2) 0.3476(2) 0.42605(15) 0.0430(8) Uani 1 1 d . . . . . 
H41A H 0.676857 0.296532 0.410010 0.052 Uiso 1 1 calc R U . . . 
C42 C 0.7539(2) 0.3923(2) 0.40964(15) 0.0494(10) Uani 1 1 d . . . . . 
H42A H 0.795435 0.376731 0.381755 0.059 Uiso 1 1 calc R U . . . 
C43 C 0.7472(2) 0.4653(2) 0.44205(16) 0.0448(9) Uani 1 1 d . . . . . 
H43A H 0.782898 0.508136 0.438886 0.054 Uiso 1 1 calc R U . . . 
C44 C 0.6790(2) 0.4631(2) 0.47948(16) 0.0411(8) Uani 1 1 d . . . . . 
H44A H 0.660362 0.504160 0.506595 0.049 Uiso 1 1 calc R U . . . 
C45 C 0.6428(2) 0.3900(2) 0.47011(16) 0.0403(7) Uani 1 1 d . . . . . 
H45A H 0.595715 0.372358 0.490075 0.048 Uiso 1 1 calc R U . . . 
O50 O 0.750000 0.250000 0.52468(14) 0.0306(6) Uani 1 2 d S T P . . 
  
  
_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 O50 1.9406(3) . ? 
Zr1 O3 2.137(2) . ? 
Zr1 O23 2.139(2) . ? 
Zr1 O12 2.280(2) . ? 
Zr1 O32 2.293(2) . ? 
Zr1 C45 2.526(3) . ? 
Zr1 C44 2.526(3) . ? 
Zr1 C43 2.549(3) . ? 
Zr1 C42 2.552(3) . ? 
Zr1 C41 2.562(3) . ? 
N1 C5 1.305(4) . ? 
N1 N2 1.396(4) . ? 
N2 C3 1.371(4) . ? 
N2 C6 1.415(4) . ? 
C3 O3 1.277(3) . ? 
C3 C4 1.400(4) . ? 
C4 C12 1.414(4) . ? 
C4 C5 1.414(4) . ? 
C6 C7 1.385(5) . ? 
C6 C11 1.386(5) . ? 
C7 C8 1.394(5) . ? 
C8 C9 1.372(6) . ? 
C9 C10 1.373(5) . ? 
C10 C11 1.392(5) . ? 
C12 O12 1.240(4) . ? 
C12 O13 1.327(4) . ? 
O13 C14 1.462(4) . ? 
C14 C15 1.502(5) . ? 
N21 C25 1.317(4) . ? 
N21 N22 1.398(4) . ? 
N22 C23 1.357(4) . ? 
N22 C26 1.426(4) . ? 
C23 O23 1.291(3) . ? 
C23 C24 1.400(4) . ? 
C24 C25 1.412(4) . ? 
C24 C32 1.425(5) . ? 
C26 C27 1.381(5) . ? 
C26 C31 1.392(5) . ? 
C27 C28 1.386(6) . ? 
C28 C29 1.376(7) . ? 
C29 C30 1.369(6) . ? 
C30 C31 1.382(5) . ? 
C32 O32 1.247(4) . ? 
C32 O33 1.332(4) . ? 
O33 C34 1.459(4) . ? 
C34 C35 1.481(6) . ? 
C41 C42 1.387(5) . ? 
C41 C45 1.399(5) . ? 
C42 C43 1.415(5) . ? 
C43 C44 1.395(5) . ? 
C44 C45 1.400(5) . ? 
  
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 
O50 Zr1 O3 96.15(9) . . ? 
O50 Zr1 O23 96.50(6) . . ? 
O3 Zr1 O23 148.68(8) . . ? 
O50 Zr1 O12 80.23(9) . . ? 
O3 Zr1 O12 79.72(7) . . ? 
O23 Zr1 O12 74.39(8) . . ? 
O50 Zr1 O32 156.62(9) . . ? 
O3 Zr1 O32 77.75(8) . . ? 
O23 Zr1 O32 79.31(8) . . ? 
O12 Zr1 O32 76.48(8) . . ? 
O50 Zr1 C45 90.65(9) . . ? 
O3 Zr1 C45 77.96(10) . . ? 
O23 Zr1 C45 130.33(10) . . ? 
O12 Zr1 C45 154.80(10) . . ? 
O32 Zr1 C45 109.72(10) . . ? 
O50 Zr1 C44 122.75(9) . . ? 
O3 Zr1 C44 78.49(10) . . ? 
O23 Zr1 C44 117.29(10) . . ? 
O12 Zr1 C44 149.75(9) . . ? 
O32 Zr1 C44 78.58(10) . . ? 
C45 Zr1 C44 32.18(11) . . ? 
O50 Zr1 C43 127.72(12) . . ? 
O3 Zr1 C43 108.50(10) . . ? 
O23 Zr1 C43 85.70(10) . . ? 
O12 Zr1 C43 147.90(10) . . ? 
O32 Zr1 C43 75.23(10) . . ? 
C45 Zr1 C43 52.96(11) . . ? 
C44 Zr1 C43 31.91(12) . . ? 
O50 Zr1 C42 97.26(13) . . ? 
O3 Zr1 C42 129.02(10) . . ? 
O23 Zr1 C42 77.34(10) . . ? 
O12 Zr1 C42 151.10(10) . . ? 
O32 Zr1 C42 104.10(11) . . ? 
C45 Zr1 C42 52.99(12) . . ? 
C44 Zr1 C42 53.16(12) . . ? 
C43 Zr1 C42 32.21(12) . . ? 
O50 Zr1 C41 76.54(11) . . ? 
O3 Zr1 C41 107.78(10) . . ? 
O23 Zr1 C41 102.99(10) . . ? 
O12 Zr1 C41 156.19(10) . . ? 
O32 Zr1 C41 126.84(10) . . ? 
C45 Zr1 C41 31.92(11) . . ? 
C44 Zr1 C41 52.74(11) . . ? 
C43 Zr1 C41 52.46(12) . . ? 
C42 Zr1 C41 31.46(12) . . ? 
C5 N1 N2 104.6(3) . . ? 
C3 N2 N1 111.6(2) . . ? 
C3 N2 C6 128.8(2) . . ? 
N1 N2 C6 119.5(2) . . ? 
O3 C3 N2 122.9(3) . . ? 
O3 C3 C4 131.2(3) . . ? 
N2 C3 C4 105.9(2) . . ? 
C3 O3 Zr1 129.50(19) . . ? 
C3 C4 C12 122.2(3) . . ? 
C3 C4 C5 104.8(3) . . ? 
C12 C4 C5 133.0(3) . . ? 
N1 C5 C4 113.1(3) . . ? 
C7 C6 C11 119.9(3) . . ? 
C7 C6 N2 118.9(3) . . ? 
C11 C6 N2 121.2(3) . . ? 
C6 C7 C8 119.4(4) . . ? 
C9 C8 C7 121.1(4) . . ? 
C8 C9 C10 119.0(3) . . ? 
C9 C10 C11 121.3(4) . . ? 
C6 C11 C10 119.3(3) . . ? 
O12 C12 O13 120.7(3) . . ? 
O12 C12 C4 123.4(3) . . ? 
O13 C12 C4 115.9(3) . . ? 
C12 O12 Zr1 133.3(2) . . ? 
C12 O13 C14 116.7(3) . . ? 
O13 C14 C15 107.2(3) . . ? 
C25 N21 N22 104.5(3) . . ? 
C23 N22 N21 112.0(3) . . ? 
C23 N22 C26 128.6(3) . . ? 
N21 N22 C26 119.2(3) . . ? 
O23 C23 N22 123.3(3) . . ? 
O23 C23 C24 130.7(3) . . ? 
N22 C23 C24 105.9(3) . . ? 
C23 O23 Zr1 125.90(18) . . ? 
C23 C24 C25 105.3(3) . . ? 
C23 C24 C32 121.7(3) . . ? 
C25 C24 C32 132.9(3) . . ? 
N21 C25 C24 112.2(3) . . ? 
C27 C26 C31 120.0(3) . . ? 
C27 C26 N22 119.5(3) . . ? 
C31 C26 N22 120.5(3) . . ? 
C26 C27 C28 119.8(4) . . ? 
C29 C28 C27 120.5(4) . . ? 
C30 C29 C28 119.4(4) . . ? 
C29 C30 C31 121.4(4) . . ? 
C30 C31 C26 119.0(4) . . ? 
O32 C32 O33 120.5(3) . . ? 
O32 C32 C24 123.4(3) . . ? 
O33 C32 C24 116.0(3) . . ? 
C32 O32 Zr1 130.7(2) . . ? 
C32 O33 C34 117.6(3) . . ? 
O33 C34 C35 112.9(3) . . ? 
C42 C41 C45 108.8(3) . . ? 
C42 C41 Zr1 73.88(19) . . ? 
C45 C41 Zr1 72.60(18) . . ? 
C41 C42 C43 107.4(3) . . ? 
C41 C42 Zr1 74.66(19) . . ? 
C43 C42 Zr1 73.76(18) . . ? 
C44 C43 C42 107.9(3) . . ? 
C44 C43 Zr1 73.13(19) . . ? 
C42 C43 Zr1 74.0(2) . . ? 
C43 C44 C45 108.1(3) . . ? 
C43 C44 Zr1 74.96(19) . . ? 
C45 C44 Zr1 73.90(19) . . ? 
C41 C45 C44 107.7(3) . . ? 
C41 C45 Zr1 75.48(19) . . ? 
C44 C45 Zr1 73.92(18) . . ? 
Zr1 O50 Zr1 173.92(17) 2_655 . ? 
  
_refine_diff_density_max    0.374 
_refine_diff_density_min   -0.398 
_refine_diff_density_rms    0.059 
  
  
  
  
#===END

