# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Complex3
_database_code_depnum_ccdc_archive 'CCDC 1533163'
_audit_update_record             
;
2017-02-16 deposited with the CCDC.
2017-05-22 downloaded from the CCDC.
;
#data_FBEX168 

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H78 N2 O5 Zr'
_chemical_formula_sum            'C46 H78 N2 O5 Zr'
_chemical_formula_weight         830.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.627(2)
_cell_length_b                   13.587(3)
_cell_length_c                   19.235(4)
_cell_angle_alpha                72.856(3)
_cell_angle_beta                 78.644(3)
_cell_angle_gamma                78.358(3)
_cell_volume                     2329.2(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    7661
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      24.78

_exptl_crystal_description       'thin plate'
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_F_000             896
_exptl_transmission_factor_min   0.6670
_exptl_transmission_factor_max   1.0000
_exptl_crystal_size_max          0.255
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.279
_shelx_estimated_absorpt_T_min   0.932
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS-2012/1, Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Bruker TXS Rotating anode'
_diffrn_measurement_device_type  'Bruker APEX-II Pt135 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25963
_diffrn_reflns_av_unetI/netI     0.0775
_diffrn_reflns_av_R_equivalents  0.0753
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.172
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_full        25.025
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8211
_reflns_number_gt                6171
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker AXS APEX2 2013.4-1'
_computing_cell_refinement       'Bruker AXS SAINT V8.30C, 2013'
_computing_data_reduction        'Bruker AXS SAINT V7.68A, 2013'
_computing_structure_solution    
;
SHELXT 2014/4, G.M. Sheldrick, Acta Cryst. (2015). A71, 3-8
;
_computing_structure_refinement  
;
SHELXL-2014/7 
G.M. Sheldrick (2015) "Crystal structure refinement with
SHELXL", Acta Cryst., C71, 3-8 (Open Access)
;
_computing_molecular_graphics    
;
Mercury CSD 3.8 (Build RC2) Mercury CSD 2.0 - New Features for 
the Visualization and Investigation of Crystal Structures 
C. F. Macrae, I. J. Bruno, J. A. Chisholm, P. R. Edgington, 
P. McCabe, E. Pidcock, L. Rodriguez-Monge, R. Taylor, 
J. van de Streek and P. A. Wood, 
J. Appl. Cryst., 41, 466-470, 2008 
;
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0724P)²+1.1876P] 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         8211
_refine_ls_number_parameters     505
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0532
_refine_ls_wR_factor_ref         0.1424
_refine_ls_wR_factor_gt          0.1291
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.000
_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
Zr01 Zr 0.72867(4) 0.39588(3) 0.32612(2) 0.02580(13) Uani 1 1 d . . . . .
O1 O 0.6797(2) 0.51886(18) 0.24184(13) 0.0288(6) Uani 1 1 d . . . . .
N1 N 0.4456(3) 0.5808(2) 0.34428(15) 0.0230(6) Uani 1 1 d . . . . .
C1 C 0.5093(4) 0.4858(3) 0.37675(19) 0.0251(8) Uani 1 1 d . . . . .
O2 O 0.6721(2) 0.29571(18) 0.42397(13) 0.0285(6) Uani 1 1 d . . . . .
N2 N 0.4314(3) 0.4504(2) 0.44316(15) 0.0232(6) Uani 1 1 d . . . . .
C2 C 0.3202(4) 0.6199(3) 0.39251(18) 0.0257(8) Uani 1 1 d . . . . .
H2A H 0.2337 0.6415 0.3678 0.031 Uiso 1 1 calc R U . . .
H2B H 0.3387 0.6796 0.4071 0.031 Uiso 1 1 calc R U . . .
O3 O 0.8560(3) 0.2997(2) 0.27427(14) 0.0408(7) Uani 1 1 d . . . . .
C3 C 0.3029(4) 0.5267(3) 0.45851(19) 0.0252(8) Uani 1 1 d . . . . .
H3A H 0.3028 0.5446 0.5048 0.030 Uiso 1 1 calc R U . . .
H3B H 0.2134 0.4994 0.4617 0.030 Uiso 1 1 calc R U . . .
O4 O 0.8633(3) 0.45505(19) 0.35946(14) 0.0328(6) Uani 1 1 d . . . . .
C4 C 0.4483(4) 0.3479(3) 0.49213(18) 0.0229(7) Uani 1 1 d . . . . .
O5 O 0.5475(3) 0.3331(2) 0.28789(14) 0.0407(7) Uani 1 1 d . . . . .
C5 C 0.5682(3) 0.2719(3) 0.48075(18) 0.0232(7) Uani 1 1 d . . . . .
C6 C 0.5770(4) 0.1718(3) 0.52945(18) 0.0240(7) Uani 1 1 d . . . . .
C7 C 0.4649(4) 0.1498(3) 0.58625(19) 0.0260(8) Uani 1 1 d . . . . .
H7 H 0.4702 0.0814 0.6184 0.031 Uiso 1 1 calc R U . . .
C8 C 0.3453(4) 0.2222(3) 0.59871(18) 0.0242(7) Uani 1 1 d . . . . .
C9 C 0.3415(4) 0.3223(3) 0.55199(18) 0.0243(7) Uani 1 1 d . . . . .
H9 H 0.2639 0.3748 0.5611 0.029 Uiso 1 1 calc R U . . .
C10 C 0.7097(4) 0.0887(3) 0.5205(2) 0.0273(8) Uani 1 1 d . . . . .
C11 C 0.7297(4) 0.0659(3) 0.4453(2) 0.0344(9) Uani 1 1 d . . . . .
H11A H 0.8133 0.0120 0.4413 0.052 Uiso 1 1 calc R U . . .
H11B H 0.7447 0.1296 0.4062 0.052 Uiso 1 1 calc R U . . .
H11C H 0.6440 0.0415 0.4403 0.052 Uiso 1 1 calc R U . . .
C12 C 0.8426(4) 0.1273(3) 0.5295(2) 0.0343(9) Uani 1 1 d . . . . .
H12A H 0.9275 0.0755 0.5229 0.052 Uiso 1 1 calc R U . . .
H12B H 0.8306 0.1376 0.5787 0.052 Uiso 1 1 calc R U . . .
H12C H 0.8545 0.1935 0.4925 0.052 Uiso 1 1 calc R U . . .
C13 C 0.6980(4) -0.0153(3) 0.5781(2) 0.0329(9) Uani 1 1 d . . . . .
H13A H 0.7842 -0.0653 0.5699 0.049 Uiso 1 1 calc R U . . .
H13B H 0.6135 -0.0421 0.5742 0.049 Uiso 1 1 calc R U . . .
H13C H 0.6889 -0.0053 0.6273 0.049 Uiso 1 1 calc R U . . .
C14 C 0.2186(4) 0.1954(3) 0.65935(19) 0.0270(8) Uani 1 1 d . . . . .
C15 C 0.2362(4) 0.0795(3) 0.7016(2) 0.0341(9) Uani 1 1 d . . . . .
H15A H 0.1528 0.0664 0.7396 0.051 Uiso 1 1 calc R U . . .
H15B H 0.3233 0.0612 0.7247 0.051 Uiso 1 1 calc R U . . .
H15C H 0.2436 0.0370 0.6674 0.051 Uiso 1 1 calc R U . . .
C16 C 0.2011(4) 0.2594(3) 0.7147(2) 0.0373(9) Uani 1 1 d . . . . .
H16A H 0.1149 0.2459 0.7506 0.056 Uiso 1 1 calc R U . . .
H16B H 0.1919 0.3337 0.6887 0.056 Uiso 1 1 calc R U . . .
H16C H 0.2853 0.2396 0.7402 0.056 Uiso 1 1 calc R U . . .
C17 C 0.0811(4) 0.2199(3) 0.6238(2) 0.0373(9) Uani 1 1 d . . . . .
H17A H 0.0000 0.2001 0.6618 0.056 Uiso 1 1 calc R U . . .
H17B H 0.0935 0.1805 0.5872 0.056 Uiso 1 1 calc R U . . .
H17C H 0.0624 0.2947 0.5998 0.056 Uiso 1 1 calc R U . . .
C18 C 0.4845(4) 0.6450(3) 0.27253(19) 0.0250(8) Uani 1 1 d . . . . .
C19 C 0.5993(4) 0.6122(3) 0.22195(19) 0.0258(8) Uani 1 1 d . . . . .
C20 C 0.6304(4) 0.6788(3) 0.15130(19) 0.0287(8) Uani 1 1 d . . . . .
C21 C 0.5450(4) 0.7764(3) 0.13358(19) 0.0301(8) Uani 1 1 d . . . . .
H21 H 0.5647 0.8215 0.0858 0.036 Uiso 1 1 calc R U . . .
C22 C 0.4328(4) 0.8104(3) 0.1825(2) 0.0291(8) Uani 1 1 d . . . . .
C23 C 0.4046(4) 0.7442(3) 0.25171(19) 0.0287(8) Uani 1 1 d . . . . .
H23 H 0.3289 0.7667 0.2861 0.034 Uiso 1 1 calc R U . . .
C24 C 0.7590(4) 0.6477(3) 0.0958(2) 0.0340(9) Uani 1 1 d . . . . .
C25 C 0.7730(5) 0.7315(3) 0.0226(2) 0.0427(10) Uani 1 1 d . . . . .
H25A H 0.8565 0.7086 -0.0104 0.064 Uiso 1 1 calc R U . . .
H25B H 0.7850 0.7966 0.0312 0.064 Uiso 1 1 calc R U . . .
H25C H 0.6862 0.7430 0.0000 0.064 Uiso 1 1 calc R U . . .
C26 C 0.7464(4) 0.5466(3) 0.0790(2) 0.0395(10) Uani 1 1 d . . . . .
H26A H 0.8235 0.5330 0.0398 0.059 Uiso 1 1 calc R U . . .
H26B H 0.6534 0.5536 0.0631 0.059 Uiso 1 1 calc R U . . .
H26C H 0.7544 0.4886 0.1234 0.059 Uiso 1 1 calc R U . . .
C27 C 0.8993(4) 0.6315(3) 0.1282(2) 0.0411(10) Uani 1 1 d . . . . .
H27A H 0.9805 0.6074 0.0945 0.062 Uiso 1 1 calc R U . . .
H27B H 0.8932 0.5793 0.1759 0.062 Uiso 1 1 calc R U . . .
H27C H 0.9131 0.6976 0.1347 0.062 Uiso 1 1 calc R U . . .
C28 C 0.3426(4) 0.9197(3) 0.1636(2) 0.0324(9) Uani 1 1 d . . . . .
C29 C 0.3730(5) 0.9828(3) 0.2108(3) 0.0519(12) Uani 1 1 d . . . . .
H29A H 0.3169 1.0528 0.1988 0.078 Uiso 1 1 calc R U . . .
H29B H 0.4753 0.9882 0.2012 0.078 Uiso 1 1 calc R U . . .
H29C H 0.3462 0.9481 0.2629 0.078 Uiso 1 1 calc R U . . .
C30 C 0.1828(4) 0.9102(3) 0.1785(2) 0.0470(11) Uani 1 1 d . . . . .
H30A H 0.1265 0.9794 0.1625 0.070 Uiso 1 1 calc R U . . .
H30B H 0.1543 0.8808 0.2312 0.070 Uiso 1 1 calc R U . . .
H30C H 0.1655 0.8644 0.1511 0.070 Uiso 1 1 calc R U . . .
C31 C 0.3789(5) 0.9779(3) 0.0833(2) 0.0461(11) Uani 1 1 d . . . . .
H31A H 0.3203 1.0471 0.0737 0.069 Uiso 1 1 calc R U . . .
H31B H 0.3593 0.9388 0.0519 0.069 Uiso 1 1 calc R U . . .
H31C H 0.4806 0.9854 0.0727 0.069 Uiso 1 1 calc R U . . .
C32 C 0.9185(5) 0.2149(4) 0.2445(3) 0.0520(12) Uani 1 1 d . . . . .
H32 H 0.8412 0.1747 0.2460 0.062 Uiso 1 1 calc R U . . .
C33 C 0.9823(7) 0.2538(4) 0.1665(3) 0.0781(18) Uani 1 1 d . . . . .
H33A H 1.0273 0.1946 0.1465 0.117 Uiso 1 1 calc R U . . .
H33B H 1.0548 0.2967 0.1638 0.117 Uiso 1 1 calc R U . . .
H33C H 0.9070 0.2959 0.1379 0.117 Uiso 1 1 calc R U . . .
C34 C 1.0261(5) 0.1444(4) 0.2905(3) 0.0629(14) Uani 1 1 d . . . . .
H34A H 1.0665 0.0842 0.2708 0.094 Uiso 1 1 calc R U . . .
H34B H 0.9793 0.1204 0.3413 0.094 Uiso 1 1 calc R U . . .
H34C H 1.1031 0.1824 0.2897 0.094 Uiso 1 1 calc R U . . .
C35 C 1.0009(4) 0.4564(3) 0.3742(2) 0.0334(9) Uani 1 1 d . . . . .
H35 H 0.9915 0.5083 0.4031 0.040 Uiso 1 1 calc R U . . .
C36 C 1.0996(4) 0.4908(4) 0.3030(2) 0.0466(11) Uani 1 1 d . . . . .
H36A H 1.1952 0.4901 0.3138 0.070 Uiso 1 1 calc R U . . .
H36B H 1.0615 0.5615 0.2765 0.070 Uiso 1 1 calc R U . . .
H36C H 1.1061 0.4430 0.2726 0.070 Uiso 1 1 calc R U . . .
C37 C 1.0581(4) 0.3506(3) 0.4205(2) 0.0440(10) Uani 1 1 d . . . . .
H37A H 1.1537 0.3518 0.4304 0.066 Uiso 1 1 calc R U . . .
H37B H 1.0643 0.2980 0.3941 0.066 Uiso 1 1 calc R U . . .
H37C H 0.9936 0.3334 0.4671 0.066 Uiso 1 1 calc R U . . .
C38 C 0.4696(6) 0.2506(4) 0.3258(3) 0.0613(14) Uani 1 1 d . . . . .
H38A H 0.3791 0.2766 0.3539 0.074 Uiso 1 1 calc R U . . .
H38B H 0.5267 0.1964 0.3604 0.074 Uiso 1 1 calc R U . . .
C39 C 0.4394(7) 0.2076(4) 0.2686(3) 0.0774(18) Uani 1 1 d . . . . .
H39A H 0.5205 0.1553 0.2556 0.093 Uiso 1 1 calc R U . . .
H39B H 0.3513 0.1749 0.2854 0.093 Uiso 1 1 calc R U . . .
C40 C 0.4206(6) 0.2992(4) 0.2064(3) 0.0589(13) Uani 1 1 d . . . . .
H40A H 0.3213 0.3370 0.2109 0.071 Uiso 1 1 calc R U . . .
H40B H 0.4435 0.2798 0.1592 0.071 Uiso 1 1 calc R U . . .
C41 C 0.5251(7) 0.3634(5) 0.2118(3) 0.084(2) Uani 1 1 d . . . . .
H41A H 0.6166 0.3501 0.1796 0.100 Uiso 1 1 calc R U . . .
H41B H 0.4862 0.4385 0.1966 0.100 Uiso 1 1 calc R U . . .
C42 C 0.3303(6) 0.5804(5) 0.0694(3) 0.0810(18) Uani 1 1 d . . . . .
H42A H 0.4114 0.5237 0.0695 0.121 Uiso 1 1 calc R U . . .
H42B H 0.2412 0.5538 0.0729 0.121 Uiso 1 1 calc R U . . .
H42C H 0.3254 0.6082 0.1116 0.121 Uiso 1 1 calc R U . . .
C43 C 0.3502(6) 0.6652(4) -0.0002(3) 0.0644(14) Uani 1 1 d . . . . .
H43A H 0.4485 0.6817 -0.0075 0.077 Uiso 1 1 calc R U . . .
H43B H 0.3427 0.6383 -0.0417 0.077 Uiso 1 1 calc R U . . .
C44 C 0.2472(6) 0.7636(4) -0.0035(3) 0.0665(14) Uani 1 1 d . . . . .
H44A H 0.2483 0.7870 0.0405 0.080 Uiso 1 1 calc R U . . .
H44B H 0.1497 0.7482 -0.0006 0.080 Uiso 1 1 calc R U . . .
C45 C 0.2744(7) 0.8517(5) -0.0704(3) 0.0722(15) Uani 1 1 d . . . . .
H45A H 0.2733 0.8283 -0.1144 0.087 Uiso 1 1 calc R U . . .
H45B H 0.3718 0.8672 -0.0733 0.087 Uiso 1 1 calc R U . . .
C46 C 0.1690(7) 0.9514(5) -0.0733(3) 0.089(2) Uani 1 1 d . . . . .
H46A H 0.2004 1.0060 -0.1165 0.133 Uiso 1 1 calc R U . . .
H46B H 0.1646 0.9735 -0.0287 0.133 Uiso 1 1 calc R U . . .
H46C H 0.0738 0.9394 -0.0766 0.133 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
Zr01 O4 1.947(2) . ?
Zr01 O3 1.961(3) . ?
Zr01 O1 2.007(2) . ?
Zr01 O2 2.019(2) . ?
Zr01 C1 2.398(3) . ?
Zr01 O5 2.406(3) . ?
O1 C19 1.337(4) . ?
N1 C1 1.338(4) . ?
N1 C18 1.423(4) . ?
N1 C2 1.480(4) . ?
C1 N2 1.353(4) . ?
O2 C5 1.338(4) . ?
N2 C4 1.431(4) . ?
N2 C3 1.487(4) . ?
C2 C3 1.515(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
O3 C32 1.411(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
O4 C35 1.413(4) . ?
C4 C9 1.395(5) . ?
C4 C5 1.414(5) . ?
O5 C38 1.411(5) . ?
O5 C41 1.446(5) . ?
C5 C6 1.403(5) . ?
C6 C7 1.386(5) . ?
C6 C10 1.543(5) . ?
C7 C8 1.387(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.390(5) . ?
C8 C14 1.533(5) . ?
C9 H9 0.9500 . ?
C10 C13 1.527(5) . ?
C10 C12 1.533(5) . ?
C10 C11 1.536(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C16 1.527(5) . ?
C14 C15 1.537(5) . ?
C14 C17 1.541(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C23 1.397(5) . ?
C18 C19 1.415(5) . ?
C19 C20 1.407(5) . ?
C20 C21 1.398(5) . ?
C20 C24 1.545(5) . ?
C21 C22 1.386(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.380(5) . ?
C22 C28 1.542(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.531(5) . ?
C24 C26 1.533(5) . ?
C24 C27 1.546(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C31 1.520(5) . ?
C28 C29 1.521(6) . ?
C28 C30 1.533(6) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.486(7) . ?
C32 C34 1.495(6) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C37 1.510(5) . ?
C35 C36 1.512(5) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.487(7) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.460(7) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.494(6) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.495(7) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.488(7) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.497(7) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.514(8) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 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
O4 Zr01 O3 102.52(11) . . ?
O4 Zr01 O1 97.18(10) . . ?
O3 Zr01 O1 101.32(10) . . ?
O4 Zr01 O2 96.38(10) . . ?
O3 Zr01 O2 100.53(10) . . ?
O1 Zr01 O2 151.05(10) . . ?
O4 Zr01 C1 98.74(11) . . ?
O3 Zr01 C1 158.72(12) . . ?
O1 Zr01 C1 76.67(10) . . ?
O2 Zr01 C1 76.06(10) . . ?
O4 Zr01 O5 175.44(10) . . ?
O3 Zr01 O5 81.97(11) . . ?
O1 Zr01 O5 81.04(10) . . ?
O2 Zr01 O5 83.45(9) . . ?
C1 Zr01 O5 76.78(11) . . ?
C19 O1 Zr01 145.5(2) . . ?
C1 N1 C18 128.4(3) . . ?
C1 N1 C2 112.5(3) . . ?
C18 N1 C2 119.1(3) . . ?
N1 C1 N2 108.8(3) . . ?
N1 C1 Zr01 125.2(2) . . ?
N2 C1 Zr01 126.0(2) . . ?
C5 O2 Zr01 146.2(2) . . ?
C1 N2 C4 127.9(3) . . ?
C1 N2 C3 112.3(3) . . ?
C4 N2 C3 119.2(3) . . ?
N1 C2 C3 103.3(3) . . ?
N1 C2 H2A 111.1 . . ?
C3 C2 H2A 111.1 . . ?
N1 C2 H2B 111.1 . . ?
C3 C2 H2B 111.1 . . ?
H2A C2 H2B 109.1 . . ?
C32 O3 Zr01 165.1(3) . . ?
N2 C3 C2 102.6(3) . . ?
N2 C3 H3A 111.2 . . ?
C2 C3 H3A 111.2 . . ?
N2 C3 H3B 111.2 . . ?
C2 C3 H3B 111.2 . . ?
H3A C3 H3B 109.2 . . ?
C35 O4 Zr01 152.7(2) . . ?
C9 C4 C5 119.4(3) . . ?
C9 C4 N2 118.6(3) . . ?
C5 C4 N2 122.0(3) . . ?
C38 O5 C41 107.8(3) . . ?
C38 O5 Zr01 129.7(2) . . ?
C41 O5 Zr01 121.3(2) . . ?
O2 C5 C6 120.5(3) . . ?
O2 C5 C4 120.0(3) . . ?
C6 C5 C4 119.5(3) . . ?
C7 C6 C5 118.5(3) . . ?
C7 C6 C10 120.9(3) . . ?
C5 C6 C10 120.6(3) . . ?
C6 C7 C8 123.5(3) . . ?
C6 C7 H7 118.2 . . ?
C8 C7 H7 118.2 . . ?
C7 C8 C9 117.2(3) . . ?
C7 C8 C14 123.0(3) . . ?
C9 C8 C14 119.8(3) . . ?
C8 C9 C4 121.8(3) . . ?
C8 C9 H9 119.1 . . ?
C4 C9 H9 119.1 . . ?
C13 C10 C12 107.3(3) . . ?
C13 C10 C11 106.3(3) . . ?
C12 C10 C11 110.4(3) . . ?
C13 C10 C6 112.7(3) . . ?
C12 C10 C6 109.1(3) . . ?
C11 C10 C6 111.0(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C16 C14 C8 110.5(3) . . ?
C16 C14 C15 108.1(3) . . ?
C8 C14 C15 112.6(3) . . ?
C16 C14 C17 109.5(3) . . ?
C8 C14 C17 108.8(3) . . ?
C15 C14 C17 107.4(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 119.2(3) . . ?
C23 C18 N1 118.0(3) . . ?
C19 C18 N1 122.7(3) . . ?
O1 C19 C20 120.2(3) . . ?
O1 C19 C18 120.0(3) . . ?
C20 C19 C18 119.8(3) . . ?
C21 C20 C19 118.1(3) . . ?
C21 C20 C24 120.6(3) . . ?
C19 C20 C24 121.3(3) . . ?
C22 C21 C20 123.0(3) . . ?
C22 C21 H21 118.5 . . ?
C20 C21 H21 118.5 . . ?
C23 C22 C21 118.1(3) . . ?
C23 C22 C28 119.2(3) . . ?
C21 C22 C28 122.7(3) . . ?
C22 C23 C18 121.8(3) . . ?
C22 C23 H23 119.1 . . ?
C18 C23 H23 119.1 . . ?
C25 C24 C26 107.4(3) . . ?
C25 C24 C20 112.5(3) . . ?
C26 C24 C20 111.4(3) . . ?
C25 C24 C27 107.2(3) . . ?
C26 C24 C27 108.8(3) . . ?
C20 C24 C27 109.3(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C31 C28 C29 108.1(3) . . ?
C31 C28 C30 108.1(3) . . ?
C29 C28 C30 109.9(4) . . ?
C31 C28 C22 112.0(3) . . ?
C29 C28 C22 108.8(3) . . ?
C30 C28 C22 109.9(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O3 C32 C33 109.9(4) . . ?
O3 C32 C34 109.7(4) . . ?
C33 C32 C34 112.3(4) . . ?
O3 C32 H32 108.3 . . ?
C33 C32 H32 108.3 . . ?
C34 C32 H32 108.3 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O4 C35 C37 109.8(3) . . ?
O4 C35 C36 110.1(3) . . ?
C37 C35 C36 112.4(3) . . ?
O4 C35 H35 108.1 . . ?
C37 C35 H35 108.1 . . ?
C36 C35 H35 108.1 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O5 C38 C39 106.2(4) . . ?
O5 C38 H38A 110.5 . . ?
C39 C38 H38A 110.5 . . ?
O5 C38 H38B 110.5 . . ?
C39 C38 H38B 110.5 . . ?
H38A C38 H38B 108.7 . . ?
C40 C39 C38 103.3(4) . . ?
C40 C39 H39A 111.1 . . ?
C38 C39 H39A 111.1 . . ?
C40 C39 H39B 111.1 . . ?
C38 C39 H39B 111.1 . . ?
H39A C39 H39B 109.1 . . ?
C39 C40 C41 103.0(4) . . ?
C39 C40 H40A 111.2 . . ?
C41 C40 H40A 111.2 . . ?
C39 C40 H40B 111.2 . . ?
C41 C40 H40B 111.2 . . ?
H40A C40 H40B 109.1 . . ?
O5 C41 C40 106.8(4) . . ?
O5 C41 H41A 110.4 . . ?
C40 C41 H41A 110.4 . . ?
O5 C41 H41B 110.4 . . ?
C40 C41 H41B 110.4 . . ?
H41A C41 H41B 108.6 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C42 115.7(5) . . ?
C44 C43 H43A 108.3 . . ?
C42 C43 H43A 108.3 . . ?
C44 C43 H43B 108.3 . . ?
C42 C43 H43B 108.3 . . ?
H43A C43 H43B 107.4 . . ?
C43 C44 C45 115.9(5) . . ?
C43 C44 H44A 108.3 . . ?
C45 C44 H44A 108.3 . . ?
C43 C44 H44B 108.3 . . ?
C45 C44 H44B 108.3 . . ?
H44A C44 H44B 107.4 . . ?
C44 C45 C46 115.5(5) . . ?
C44 C45 H45A 108.4 . . ?
C46 C45 H45A 108.4 . . ?
C44 C45 H45B 108.4 . . ?
C46 C45 H45B 108.4 . . ?
H45A C45 H45B 107.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 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
C18 N1 C1 N2 -175.9(3) . . . . ?
C2 N1 C1 N2 4.7(4) . . . . ?
C18 N1 C1 Zr01 5.5(5) . . . . ?
C2 N1 C1 Zr01 -173.9(2) . . . . ?
N1 C1 N2 C4 170.8(3) . . . . ?
Zr01 C1 N2 C4 -10.5(5) . . . . ?
N1 C1 N2 C3 -0.1(4) . . . . ?
Zr01 C1 N2 C3 178.5(2) . . . . ?
C1 N1 C2 C3 -7.2(4) . . . . ?
C18 N1 C2 C3 173.4(3) . . . . ?
C1 N2 C3 C2 -4.2(4) . . . . ?
C4 N2 C3 C2 -176.0(3) . . . . ?
N1 C2 C3 N2 6.4(3) . . . . ?
C1 N2 C4 C9 -168.9(3) . . . . ?
C3 N2 C4 C9 1.5(4) . . . . ?
C1 N2 C4 C5 9.8(5) . . . . ?
C3 N2 C4 C5 -179.8(3) . . . . ?
Zr01 O2 C5 C6 163.2(3) . . . . ?
Zr01 O2 C5 C4 -16.9(6) . . . . ?
C9 C4 C5 O2 -179.4(3) . . . . ?
N2 C4 C5 O2 1.9(5) . . . . ?
C9 C4 C5 C6 0.5(5) . . . . ?
N2 C4 C5 C6 -178.2(3) . . . . ?
O2 C5 C6 C7 -178.2(3) . . . . ?
C4 C5 C6 C7 1.9(5) . . . . ?
O2 C5 C6 C10 2.7(5) . . . . ?
C4 C5 C6 C10 -177.2(3) . . . . ?
C5 C6 C7 C8 -1.5(5) . . . . ?
C10 C6 C7 C8 177.6(3) . . . . ?
C6 C7 C8 C9 -1.4(5) . . . . ?
C6 C7 C8 C14 176.8(3) . . . . ?
C7 C8 C9 C4 4.0(5) . . . . ?
C14 C8 C9 C4 -174.3(3) . . . . ?
C5 C4 C9 C8 -3.6(5) . . . . ?
N2 C4 C9 C8 175.2(3) . . . . ?
C7 C6 C10 C13 1.7(5) . . . . ?
C5 C6 C10 C13 -179.3(3) . . . . ?
C7 C6 C10 C12 -117.4(4) . . . . ?
C5 C6 C10 C12 61.7(4) . . . . ?
C7 C6 C10 C11 120.8(4) . . . . ?
C5 C6 C10 C11 -60.1(4) . . . . ?
C7 C8 C14 C16 118.2(4) . . . . ?
C9 C8 C14 C16 -63.6(4) . . . . ?
C7 C8 C14 C15 -2.7(5) . . . . ?
C9 C8 C14 C15 175.5(3) . . . . ?
C7 C8 C14 C17 -121.6(4) . . . . ?
C9 C8 C14 C17 56.6(4) . . . . ?
C1 N1 C18 C23 -177.2(3) . . . . ?
C2 N1 C18 C23 2.2(4) . . . . ?
C1 N1 C18 C19 3.2(5) . . . . ?
C2 N1 C18 C19 -177.5(3) . . . . ?
Zr01 O1 C19 C20 167.0(3) . . . . ?
Zr01 O1 C19 C18 -11.7(6) . . . . ?
C23 C18 C19 O1 177.8(3) . . . . ?
N1 C18 C19 O1 -2.6(5) . . . . ?
C23 C18 C19 C20 -0.8(5) . . . . ?
N1 C18 C19 C20 178.8(3) . . . . ?
O1 C19 C20 C21 -178.8(3) . . . . ?
C18 C19 C20 C21 -0.1(5) . . . . ?
O1 C19 C20 C24 -1.4(5) . . . . ?
C18 C19 C20 C24 177.2(3) . . . . ?
C19 C20 C21 C22 0.7(5) . . . . ?
C24 C20 C21 C22 -176.7(3) . . . . ?
C20 C21 C22 C23 -0.2(5) . . . . ?
C20 C21 C22 C28 177.7(3) . . . . ?
C21 C22 C23 C18 -0.8(5) . . . . ?
C28 C22 C23 C18 -178.8(3) . . . . ?
C19 C18 C23 C22 1.3(5) . . . . ?
N1 C18 C23 C22 -178.3(3) . . . . ?
C21 C20 C24 C25 -2.7(5) . . . . ?
C19 C20 C24 C25 -180.0(3) . . . . ?
C21 C20 C24 C26 -123.4(4) . . . . ?
C19 C20 C24 C26 59.3(5) . . . . ?
C21 C20 C24 C27 116.3(4) . . . . ?
C19 C20 C24 C27 -61.0(4) . . . . ?
C23 C22 C28 C31 -174.8(3) . . . . ?
C21 C22 C28 C31 7.3(5) . . . . ?
C23 C22 C28 C29 65.8(4) . . . . ?
C21 C22 C28 C29 -112.1(4) . . . . ?
C23 C22 C28 C30 -54.6(4) . . . . ?
C21 C22 C28 C30 127.5(4) . . . . ?
Zr01 O3 C32 C33 136.2(9) . . . . ?
Zr01 O3 C32 C34 -99.9(11) . . . . ?
Zr01 O4 C35 C37 -50.8(6) . . . . ?
Zr01 O4 C35 C36 73.5(6) . . . . ?
C41 O5 C38 C39 18.5(6) . . . . ?
Zr01 O5 C38 C39 -148.7(4) . . . . ?
O5 C38 C39 C40 -33.9(6) . . . . ?
C38 C39 C40 C41 35.0(6) . . . . ?
C38 O5 C41 C40 3.7(7) . . . . ?
Zr01 O5 C41 C40 172.3(3) . . . . ?
C39 C40 C41 O5 -24.6(7) . . . . ?
C42 C43 C44 C45 175.0(5) . . . . ?
C43 C44 C45 C46 180.0(5) . . . . ?

_refine_diff_density_max         0.878
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.080


_chemical_properties_physical    ', Air-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
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# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Complex5_bis
_database_code_depnum_ccdc_archive 'CCDC 1533166'
_audit_update_record             
;
2017-02-16 deposited with the CCDC.
2017-05-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H52 Cl2 N2 O3 Zr, C6 H6'
_chemical_formula_sum            'C44 H58 Cl2 N2 O3 Zr'
_chemical_formula_weight         825.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.3763(8)
_cell_length_b                   17.4465(12)
_cell_length_c                   21.9304(15)
_cell_angle_alpha                90
_cell_angle_beta                 97.6800(10)
_cell_angle_gamma                90
_cell_volume                     4313.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    9596
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      30.53

_exptl_crystal_description       'Irregular prism'
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_F_000             1736
_exptl_transmission_factor_min   0.527146
_exptl_transmission_factor_max   0.746071
_exptl_crystal_size_max          0.587
_exptl_crystal_size_mid          0.376
_exptl_crystal_size_min          0.360
_exptl_absorpt_coefficient_mu    0.418
_shelx_estimated_absorpt_T_min   0.792
_shelx_estimated_absorpt_T_max   0.864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS-2012/1, Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Bruker TXS Rotating anode'
_diffrn_measurement_device_type  'Bruker APEX-II Pt135 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13183
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_av_R_equivalents  0.0858
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         1.806
_diffrn_reflns_theta_max         30.535
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13183
_reflns_number_gt                10792
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker AXS APEX2 2013.4-1'
_computing_cell_refinement       'Bruker AXS SAINT V8.30C, 2013'
_computing_data_reduction        'Bruker AXS SAINT V7.68A, 2013'
_computing_structure_solution    
;
SHELXT 2014/4, G.M. Sheldrick, Acta Cryst. (2015). A71, 3-8
;
_computing_structure_refinement  
;
SHELXL-2014/7 
G.M. Sheldrick (2015) "Crystal structure refinement with
SHELXL", Acta Cryst., C71, 3-8 (Open Access)
;
_computing_molecular_graphics    
;
Mercury CSD 3.8 (Build RC2) Mercury CSD 2.0 - New Features for 
the Visualization and Investigation of Crystal Structures 
C. F. Macrae, I. J. Bruno, J. A. Chisholm, P. R. Edgington, 
P. McCabe, E. Pidcock, L. Rodriguez-Monge, R. Taylor, 
J. van de Streek and P. A. Wood, 
J. Appl. Cryst., 41, 466-470, 2008 
;
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0662P)²+0.6487P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13183
_refine_ls_number_parameters     487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0410
_refine_ls_wR_factor_ref         0.1144
_refine_ls_wR_factor_gt          0.1093
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.58021(2) 0.76331(2) 0.66392(2) 0.01300(5) Uani 1 1 d . . . . .
Cl1 Cl 0.76983(4) 0.76363(2) 0.61518(2) 0.01875(8) Uani 1 1 d . . . . .
Cl2 Cl 0.42159(4) 0.76645(2) 0.73041(3) 0.03366(11) Uani 1 1 d . . . . .
O1 O 0.63599(9) 0.86280(6) 0.69956(5) 0.0148(2) Uani 1 1 d . . . . .
N1 N 0.77324(10) 0.81883(7) 0.80651(5) 0.0122(2) Uani 1 1 d . . . . .
C1 C 0.79361(13) 0.75752(8) 0.77287(6) 0.0116(2) Uani 1 1 d . . . . .
H1 H 0.8195(17) 0.7597(9) 0.7342(9) 0.011(4) Uiso 1 1 d . . . . .
O2 O 0.62905(9) 0.66010(6) 0.69486(5) 0.0146(2) Uani 1 1 d . . . . .
N2 N 0.77255(10) 0.69324(7) 0.80266(5) 0.0113(2) Uani 1 1 d . . . . .
C2 C 0.73883(12) 0.79323(8) 0.86178(6) 0.0127(2) Uani 1 1 d . . . . .
O3 O 0.47554(11) 0.76566(6) 0.58936(5) 0.0239(3) Uani 1 1 d . . . . .
C3 C 0.73897(12) 0.71355(8) 0.85950(6) 0.0124(2) Uani 1 1 d . . . . .
C4 C 0.70984(13) 0.66906(8) 0.90809(6) 0.0154(3) Uani 1 1 d . . . . .
H4 H 0.709732 0.614649 0.906440 0.018 Uiso 1 1 calc R U . . .
C5 C 0.68115(14) 0.70828(10) 0.95874(7) 0.0195(3) Uani 1 1 d . . . . .
H5 H 0.661895 0.680155 0.993155 0.023 Uiso 1 1 calc R U . . .
C6 C 0.67972(14) 0.78916(10) 0.96067(7) 0.0199(3) Uani 1 1 d . . . . .
H6 H 0.658985 0.814067 0.996249 0.024 Uiso 1 1 calc R U . . .
C7 C 0.70761(13) 0.83292(9) 0.91230(6) 0.0164(3) Uani 1 1 d . . . . .
H7 H 0.705629 0.887341 0.913364 0.020 Uiso 1 1 calc R U . . .
C8 C 0.77139(12) 0.89722(8) 0.78629(6) 0.0117(2) Uani 1 1 d . . . . .
C9 C 0.69708(12) 0.91733(8) 0.73260(6) 0.0115(2) Uani 1 1 d . . . . .
C10 C 0.68753(12) 0.99583(8) 0.71597(6) 0.0117(2) Uani 1 1 d . . . . .
C11 C 0.75556(12) 1.04778(8) 0.75404(6) 0.0129(3) Uani 1 1 d . . . . .
H11 H 0.749430 1.100528 0.743345 0.015 Uiso 1 1 calc R U . . .
C12 C 0.83241(12) 1.02755(8) 0.80703(6) 0.0130(3) Uani 1 1 d . . . . .
C13 C 0.83855(12) 0.95061(8) 0.82305(6) 0.0135(3) Uani 1 1 d . . . . .
H13 H 0.888396 0.934421 0.858968 0.016 Uiso 1 1 calc R U . . .
C14 C 0.60503(13) 1.02142(8) 0.65870(6) 0.0137(3) Uani 1 1 d . . . . .
C15 C 0.47664(13) 0.99637(9) 0.66363(7) 0.0175(3) Uani 1 1 d . . . . .
H15A H 0.426648 1.006153 0.624444 0.026 Uiso 1 1 calc R U . . .
H15B H 0.446368 1.025516 0.696416 0.026 Uiso 1 1 calc R U . . .
H15C H 0.475312 0.941520 0.673154 0.026 Uiso 1 1 calc R U . . .
C16 C 0.64696(14) 0.98675(9) 0.60050(7) 0.0179(3) Uani 1 1 d . . . . .
H16A H 0.590427 1.000152 0.564357 0.027 Uiso 1 1 calc R U . . .
H16B H 0.651694 0.930866 0.604587 0.027 Uiso 1 1 calc R U . . .
H16C H 0.725369 1.007252 0.595634 0.027 Uiso 1 1 calc R U . . .
C17 C 0.60343(14) 1.10900(9) 0.65163(7) 0.0189(3) Uani 1 1 d . . . . .
H17A H 0.547661 1.123327 0.615436 0.028 Uiso 1 1 calc R U . . .
H17B H 0.683071 1.127089 0.646506 0.028 Uiso 1 1 calc R U . . .
H17C H 0.578521 1.132465 0.688431 0.028 Uiso 1 1 calc R U . . .
C18 C 0.90509(13) 1.08890(8) 0.84514(7) 0.0152(3) Uani 1 1 d . . . . .
C19 C 0.9784(2) 1.13352(13) 0.80395(9) 0.0419(5) Uani 1 1 d . . . . .
H19A H 1.029163 1.170353 0.828857 0.063 Uiso 1 1 calc R U . . .
H19B H 0.925294 1.161035 0.772475 0.063 Uiso 1 1 calc R U . . .
H19C H 1.027908 1.097902 0.784019 0.063 Uiso 1 1 calc R U . . .
C20 C 0.82265(16) 1.14292(12) 0.87358(10) 0.0358(5) Uani 1 1 d . . . . .
H20A H 0.869497 1.182983 0.896851 0.054 Uiso 1 1 calc R U . . .
H20B H 0.778207 1.114055 0.901279 0.054 Uiso 1 1 calc R U . . .
H20C H 0.767131 1.166524 0.840926 0.054 Uiso 1 1 calc R U . . .
C21 C 0.99193(18) 1.05430(11) 0.89687(10) 0.0413(5) Uani 1 1 d . . . . .
H21A H 1.038749 1.095307 0.918916 0.062 Uiso 1 1 calc R U . . .
H21B H 1.045047 1.018612 0.879453 0.062 Uiso 1 1 calc R U . . .
H21C H 0.947776 1.026772 0.925458 0.062 Uiso 1 1 calc R U . . .
C22 C 0.76925(12) 0.61718(7) 0.77710(6) 0.0115(2) Uani 1 1 d . . . . .
C23 C 0.69392(12) 0.60295(8) 0.72223(6) 0.0114(2) Uani 1 1 d . . . . .
C24 C 0.68789(12) 0.52737(8) 0.69872(6) 0.0116(2) Uani 1 1 d . . . . .
C25 C 0.75805(12) 0.47181(8) 0.73205(6) 0.0133(3) Uani 1 1 d . . . . .
H25 H 0.754406 0.420935 0.716474 0.016 Uiso 1 1 calc R U . . .
C26 C 0.83316(12) 0.48591(8) 0.78669(6) 0.0122(2) Uani 1 1 d . . . . .
C27 C 0.83719(12) 0.56072(8) 0.80917(6) 0.0128(3) Uani 1 1 d . . . . .
H27 H 0.886383 0.572935 0.846386 0.015 Uiso 1 1 calc R U . . .
C28 C 0.60575(13) 0.50705(8) 0.63941(6) 0.0141(3) Uani 1 1 d . . . . .
C29 C 0.61012(15) 0.42132(9) 0.62419(8) 0.0225(3) Uani 1 1 d . . . . .
H29A H 0.555254 0.410553 0.586802 0.034 Uiso 1 1 calc R U . . .
H29B H 0.587004 0.391355 0.658468 0.034 Uiso 1 1 calc R U . . .
H29C H 0.690878 0.407319 0.617585 0.034 Uiso 1 1 calc R U . . .
C30 C 0.64469(15) 0.55156(10) 0.58471(7) 0.0214(3) Uani 1 1 d . . . . .
H30A H 0.590990 0.539497 0.547182 0.032 Uiso 1 1 calc R U . . .
H30B H 0.725758 0.536743 0.579332 0.032 Uiso 1 1 calc R U . . .
H30C H 0.642046 0.606720 0.592867 0.032 Uiso 1 1 calc R U . . .
C31 C 0.47647(13) 0.52607(9) 0.64627(7) 0.0192(3) Uani 1 1 d . . . . .
H31A H 0.426058 0.516297 0.607210 0.029 Uiso 1 1 calc R U . . .
H31B H 0.470394 0.580176 0.657433 0.029 Uiso 1 1 calc R U . . .
H31C H 0.450406 0.493876 0.678542 0.029 Uiso 1 1 calc R U . . .
C32 C 0.90464(13) 0.42232(8) 0.82262(7) 0.0147(3) Uani 1 1 d . . . . .
C33 C 1.02676(14) 0.45175(10) 0.85072(9) 0.0274(4) Uani 1 1 d . . . . .
H33A H 1.074026 0.409014 0.869813 0.041 Uiso 1 1 calc R U . . .
H33B H 1.017160 0.490591 0.881955 0.041 Uiso 1 1 calc R U . . .
H33C H 1.067239 0.474493 0.818358 0.041 Uiso 1 1 calc R U . . .
C34 C 0.83600(15) 0.39471(11) 0.87377(8) 0.0275(4) Uani 1 1 d . . . . .
H34A H 0.882124 0.355243 0.898161 0.041 Uiso 1 1 calc R U . . .
H34B H 0.759739 0.373188 0.855577 0.041 Uiso 1 1 calc R U . . .
H34C H 0.822120 0.437983 0.900393 0.041 Uiso 1 1 calc R U . . .
C35 C 0.92435(17) 0.35391(10) 0.78144(8) 0.0294(4) Uani 1 1 d . . . . .
H35A H 0.975836 0.316353 0.805095 0.044 Uiso 1 1 calc R U . . .
H35B H 0.961952 0.371535 0.746280 0.044 Uiso 1 1 calc R U . . .
H35C H 0.847862 0.330070 0.766598 0.044 Uiso 1 1 calc R U . . .
C36 C 0.37042(13) 0.77452(9) 0.54721(7) 0.0149(3) Uani 1 1 d . . . . .
H36 H 0.300526 0.770301 0.570241 0.018 Uiso 1 1 calc R U . . .
C37 C 0.36350(15) 0.71118(11) 0.49996(8) 0.0255(3) Uani 1 1 d . . . . .
H37A H 0.286928 0.713660 0.473595 0.038 Uiso 1 1 calc R U . . .
H37B H 0.371336 0.661452 0.520885 0.038 Uiso 1 1 calc R U . . .
H37C H 0.427761 0.717324 0.474717 0.038 Uiso 1 1 calc R U . . .
C38 C 0.37080(15) 0.85359(10) 0.51882(7) 0.0224(3) Uani 1 1 d . . . . .
H38A H 0.296752 0.861474 0.491140 0.034 Uiso 1 1 calc R U . . .
H38B H 0.438209 0.858110 0.495518 0.034 Uiso 1 1 calc R U . . .
H38C H 0.377671 0.892365 0.551437 0.034 Uiso 1 1 calc R U . . .
C1S C 1.09718(17) 0.74465(11) 0.86816(9) 0.0292(4) Uani 1 1 d . . . . .
H1S H 1.130202 0.744753 0.830601 0.035 Uiso 1 1 calc R U . . .
C2S C 1.07831(16) 0.67604(12) 0.89685(10) 0.0321(4) Uani 1 1 d . . . . .
H2S H 1.098847 0.629015 0.879156 0.039 Uiso 1 1 calc R U . . .
C3S C 1.02936(17) 0.67590(13) 0.95151(10) 0.0375(5) Uani 1 1 d . . . . .
H3S H 1.016263 0.628799 0.971268 0.045 Uiso 1 1 calc R U . . .
C4S C 0.99967(19) 0.74454(14) 0.97717(10) 0.0385(5) Uani 1 1 d . . . . .
H4S H 0.965661 0.744552 1.014443 0.046 Uiso 1 1 calc R U . . .
C5S C 1.01944(17) 0.81298(13) 0.94863(9) 0.0352(4) Uani 1 1 d . . . . .
H5S H 0.999598 0.860041 0.966524 0.042 Uiso 1 1 calc R U . . .
C6S C 1.06793(16) 0.81329(11) 0.89419(9) 0.0299(4) Uani 1 1 d . . . . .
H6S H 1.081239 0.860472 0.874589 0.036 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 O3 1.8901(11) . ?
Zr1 O1 1.9732(10) . ?
Zr1 O2 1.9777(10) . ?
Zr1 Cl2 2.4675(5) . ?
Zr1 Cl1 2.5322(4) . ?
O1 C9 1.3337(16) . ?
N1 C1 1.3370(17) . ?
N1 C2 1.3961(17) . ?
N1 C8 1.4369(17) . ?
C1 N2 1.3355(17) . ?
C1 H1 0.936(19) . ?
O2 C23 1.3343(16) . ?
N2 C3 1.3972(17) . ?
N2 C22 1.4391(17) . ?
C2 C3 1.391(2) . ?
C2 C7 1.3922(19) . ?
O3 C36 1.4188(18) . ?
C3 C4 1.3936(19) . ?
C4 C5 1.380(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.412(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.378(2) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C13 1.3915(18) . ?
C8 C9 1.3994(19) . ?
C9 C10 1.4176(19) . ?
C10 C11 1.3944(19) . ?
C10 C14 1.5305(19) . ?
C11 C12 1.4029(19) . ?
C11 H11 0.9500 . ?
C12 C13 1.3869(19) . ?
C12 C18 1.5307(19) . ?
C13 H13 0.9500 . ?
C14 C17 1.536(2) . ?
C14 C15 1.542(2) . ?
C14 C16 1.544(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C20 1.521(2) . ?
C18 C19 1.523(2) . ?
C18 C21 1.526(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C27 1.3846(19) . ?
C22 C23 1.4029(18) . ?
C23 C24 1.4142(19) . ?
C24 C25 1.3983(19) . ?
C24 C28 1.5381(19) . ?
C25 C26 1.3973(19) . ?
C25 H25 0.9500 . ?
C26 C27 1.3939(19) . ?
C26 C32 1.5302(19) . ?
C27 H27 0.9500 . ?
C28 C31 1.535(2) . ?
C28 C29 1.535(2) . ?
C28 C30 1.543(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C34 1.528(2) . ?
C32 C35 1.531(2) . ?
C32 C33 1.531(2) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.510(2) . ?
C36 C38 1.514(2) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C1S C2S 1.382(3) . ?
C1S C6S 1.386(3) . ?
C1S H1S 0.9500 . ?
C2S C3S 1.387(3) . ?
C2S H2S 0.9500 . ?
C3S C4S 1.384(3) . ?
C3S H3S 0.9500 . ?
C4S C5S 1.380(3) . ?
C4S H4S 0.9500 . ?
C5S C6S 1.381(3) . ?
C5S H5S 0.9500 . ?
C6S H6S 0.9500 . ?

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
O3 Zr1 O1 117.11(5) . . ?
O3 Zr1 O2 115.61(5) . . ?
O1 Zr1 O2 127.17(4) . . ?
O3 Zr1 Cl2 94.87(5) . . ?
O1 Zr1 Cl2 88.18(3) . . ?
O2 Zr1 Cl2 90.66(3) . . ?
O3 Zr1 Cl1 96.23(4) . . ?
O1 Zr1 Cl1 85.31(3) . . ?
O2 Zr1 Cl1 86.03(3) . . ?
Cl2 Zr1 Cl1 168.780(17) . . ?
C9 O1 Zr1 163.62(9) . . ?
C1 N1 C2 108.20(12) . . ?
C1 N1 C8 125.99(12) . . ?
C2 N1 C8 125.32(11) . . ?
N2 C1 N1 110.26(12) . . ?
N2 C1 H1 125.2(10) . . ?
N1 C1 H1 124.6(10) . . ?
C23 O2 Zr1 161.41(9) . . ?
C1 N2 C3 108.17(11) . . ?
C1 N2 C22 125.51(12) . . ?
C3 N2 C22 125.82(11) . . ?
C3 C2 C7 121.84(13) . . ?
C3 C2 N1 106.66(11) . . ?
C7 C2 N1 131.50(13) . . ?
C36 O3 Zr1 160.85(11) . . ?
C2 C3 C4 121.83(12) . . ?
C2 C3 N2 106.70(12) . . ?
C4 C3 N2 131.47(13) . . ?
C5 C4 C3 116.44(14) . . ?
C5 C4 H4 121.8 . . ?
C3 C4 H4 121.8 . . ?
C4 C5 C6 121.63(14) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C7 C6 C5 121.73(13) . . ?
C7 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C6 C7 C2 116.51(14) . . ?
C6 C7 H7 121.7 . . ?
C2 C7 H7 121.7 . . ?
C13 C8 C9 122.87(13) . . ?
C13 C8 N1 118.30(12) . . ?
C9 C8 N1 118.72(12) . . ?
O1 C9 C8 119.38(12) . . ?
O1 C9 C10 122.21(12) . . ?
C8 C9 C10 118.39(12) . . ?
C11 C10 C9 117.17(12) . . ?
C11 C10 C14 122.15(12) . . ?
C9 C10 C14 120.68(12) . . ?
C10 C11 C12 124.54(13) . . ?
C10 C11 H11 117.7 . . ?
C12 C11 H11 117.7 . . ?
C13 C12 C11 117.26(13) . . ?
C13 C12 C18 122.23(13) . . ?
C11 C12 C18 120.51(12) . . ?
C12 C13 C8 119.74(13) . . ?
C12 C13 H13 120.1 . . ?
C8 C13 H13 120.1 . . ?
C10 C14 C17 111.77(12) . . ?
C10 C14 C15 110.03(11) . . ?
C17 C14 C15 106.88(12) . . ?
C10 C14 C16 109.92(11) . . ?
C17 C14 C16 107.87(12) . . ?
C15 C14 C16 110.30(12) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C18 C19 110.06(17) . . ?
C20 C18 C21 108.28(15) . . ?
C19 C18 C21 106.97(16) . . ?
C20 C18 C12 109.85(12) . . ?
C19 C18 C12 109.41(13) . . ?
C21 C18 C12 112.22(13) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 123.05(12) . . ?
C27 C22 N2 118.32(12) . . ?
C23 C22 N2 118.58(12) . . ?
O2 C23 C22 119.43(12) . . ?
O2 C23 C24 122.39(12) . . ?
C22 C23 C24 118.17(12) . . ?
C25 C24 C23 117.34(12) . . ?
C25 C24 C28 121.48(12) . . ?
C23 C24 C28 121.18(12) . . ?
C26 C25 C24 124.56(13) . . ?
C26 C25 H25 117.7 . . ?
C24 C25 H25 117.7 . . ?
C27 C26 C25 117.10(12) . . ?
C27 C26 C32 120.44(12) . . ?
C25 C26 C32 122.41(12) . . ?
C22 C27 C26 119.78(13) . . ?
C22 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C31 C28 C29 106.94(12) . . ?
C31 C28 C24 110.44(11) . . ?
C29 C28 C24 112.02(12) . . ?
C31 C28 C30 110.23(12) . . ?
C29 C28 C30 107.49(12) . . ?
C24 C28 C30 109.66(12) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C34 C32 C26 108.55(12) . . ?
C34 C32 C35 108.47(14) . . ?
C26 C32 C35 111.77(12) . . ?
C34 C32 C33 109.61(14) . . ?
C26 C32 C33 110.80(12) . . ?
C35 C32 C33 107.59(14) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O3 C36 C37 109.24(12) . . ?
O3 C36 C38 108.59(12) . . ?
C37 C36 C38 112.79(13) . . ?
O3 C36 H36 108.7 . . ?
C37 C36 H36 108.7 . . ?
C38 C36 H36 108.7 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C2S C1S C6S 120.03(19) . . ?
C2S C1S H1S 120.0 . . ?
C6S C1S H1S 120.0 . . ?
C1S C2S C3S 119.96(19) . . ?
C1S C2S H2S 120.0 . . ?
C3S C2S H2S 120.0 . . ?
C4S C3S C2S 119.8(2) . . ?
C4S C3S H3S 120.1 . . ?
C2S C3S H3S 120.1 . . ?
C5S C4S C3S 120.0(2) . . ?
C5S C4S H4S 120.0 . . ?
C3S C4S H4S 120.0 . . ?
C4S C5S C6S 120.2(2) . . ?
C4S C5S H5S 119.9 . . ?
C6S C5S H5S 119.9 . . ?
C5S C6S C1S 119.9(2) . . ?
C5S C6S H6S 120.1 . . ?
C1S C6S H6S 120.1 . . ?

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
C2 N1 C1 N2 1.01(16) . . . . ?
C8 N1 C1 N2 -171.35(12) . . . . ?
N1 C1 N2 C3 -1.31(16) . . . . ?
N1 C1 N2 C22 170.90(12) . . . . ?
C1 N1 C2 C3 -0.30(15) . . . . ?
C8 N1 C2 C3 172.13(12) . . . . ?
C1 N1 C2 C7 -179.87(15) . . . . ?
C8 N1 C2 C7 -7.4(2) . . . . ?
O1 Zr1 O3 C36 -76.2(3) . . . . ?
O2 Zr1 O3 C36 107.3(3) . . . . ?
Cl2 Zr1 O3 C36 14.3(3) . . . . ?
Cl1 Zr1 O3 C36 -164.1(3) . . . . ?
C7 C2 C3 C4 -1.1(2) . . . . ?
N1 C2 C3 C4 179.27(13) . . . . ?
C7 C2 C3 N2 179.14(13) . . . . ?
N1 C2 C3 N2 -0.47(14) . . . . ?
C1 N2 C3 C2 1.09(15) . . . . ?
C22 N2 C3 C2 -171.10(12) . . . . ?
C1 N2 C3 C4 -178.62(15) . . . . ?
C22 N2 C3 C4 9.2(2) . . . . ?
C2 C3 C4 C5 -0.2(2) . . . . ?
N2 C3 C4 C5 179.47(14) . . . . ?
C3 C4 C5 C6 0.9(2) . . . . ?
C4 C5 C6 C7 -0.4(2) . . . . ?
C5 C6 C7 C2 -0.8(2) . . . . ?
C3 C2 C7 C6 1.6(2) . . . . ?
N1 C2 C7 C6 -178.89(15) . . . . ?
C1 N1 C8 C13 -129.61(15) . . . . ?
C2 N1 C8 C13 59.29(19) . . . . ?
C1 N1 C8 C9 54.1(2) . . . . ?
C2 N1 C8 C9 -117.02(15) . . . . ?
Zr1 O1 C9 C8 -19.5(4) . . . . ?
Zr1 O1 C9 C10 161.9(3) . . . . ?
C13 C8 C9 O1 179.60(13) . . . . ?
N1 C8 C9 O1 -4.27(19) . . . . ?
C13 C8 C9 C10 -1.8(2) . . . . ?
N1 C8 C9 C10 174.34(12) . . . . ?
O1 C9 C10 C11 179.91(12) . . . . ?
C8 C9 C10 C11 1.34(19) . . . . ?
O1 C9 C10 C14 0.2(2) . . . . ?
C8 C9 C10 C14 -178.32(12) . . . . ?
C9 C10 C11 C12 0.3(2) . . . . ?
C14 C10 C11 C12 179.93(13) . . . . ?
C10 C11 C12 C13 -1.5(2) . . . . ?
C10 C11 C12 C18 178.86(13) . . . . ?
C11 C12 C13 C8 1.1(2) . . . . ?
C18 C12 C13 C8 -179.30(13) . . . . ?
C9 C8 C13 C12 0.5(2) . . . . ?
N1 C8 C13 C12 -175.61(13) . . . . ?
C11 C10 C14 C17 -2.87(19) . . . . ?
C9 C10 C14 C17 176.78(13) . . . . ?
C11 C10 C14 C15 -121.45(14) . . . . ?
C9 C10 C14 C15 58.20(17) . . . . ?
C11 C10 C14 C16 116.88(14) . . . . ?
C9 C10 C14 C16 -63.47(17) . . . . ?
C13 C12 C18 C20 -114.32(17) . . . . ?
C11 C12 C18 C20 65.29(19) . . . . ?
C13 C12 C18 C19 124.75(17) . . . . ?
C11 C12 C18 C19 -55.63(19) . . . . ?
C13 C12 C18 C21 6.2(2) . . . . ?
C11 C12 C18 C21 -174.20(15) . . . . ?
C1 N2 C22 C27 128.48(15) . . . . ?
C3 N2 C22 C27 -60.65(19) . . . . ?
C1 N2 C22 C23 -54.03(19) . . . . ?
C3 N2 C22 C23 116.84(15) . . . . ?
Zr1 O2 C23 C22 37.2(4) . . . . ?
Zr1 O2 C23 C24 -144.2(2) . . . . ?
C27 C22 C23 O2 178.33(13) . . . . ?
N2 C22 C23 O2 0.97(19) . . . . ?
C27 C22 C23 C24 -0.3(2) . . . . ?
N2 C22 C23 C24 -177.62(12) . . . . ?
O2 C23 C24 C25 -178.61(13) . . . . ?
C22 C23 C24 C25 -0.07(19) . . . . ?
O2 C23 C24 C28 0.4(2) . . . . ?
C22 C23 C24 C28 178.94(12) . . . . ?
C23 C24 C25 C26 0.0(2) . . . . ?
C28 C24 C25 C26 -178.97(13) . . . . ?
C24 C25 C26 C27 0.3(2) . . . . ?
C24 C25 C26 C32 177.68(13) . . . . ?
C23 C22 C27 C26 0.6(2) . . . . ?
N2 C22 C27 C26 177.99(12) . . . . ?
C25 C26 C27 C22 -0.6(2) . . . . ?
C32 C26 C27 C22 -178.04(13) . . . . ?
C25 C24 C28 C31 120.36(14) . . . . ?
C23 C24 C28 C31 -58.61(17) . . . . ?
C25 C24 C28 C29 1.28(19) . . . . ?
C23 C24 C28 C29 -177.69(13) . . . . ?
C25 C24 C28 C30 -117.97(15) . . . . ?
C23 C24 C28 C30 63.06(17) . . . . ?
C27 C26 C32 C34 80.86(17) . . . . ?
C25 C26 C32 C34 -96.43(17) . . . . ?
C27 C26 C32 C35 -159.55(14) . . . . ?
C25 C26 C32 C35 23.2(2) . . . . ?
C27 C26 C32 C33 -39.55(19) . . . . ?
C25 C26 C32 C33 143.17(15) . . . . ?
Zr1 O3 C36 C37 -139.5(3) . . . . ?
Zr1 O3 C36 C38 97.1(3) . . . . ?
C6S C1S C2S C3S 0.4(3) . . . . ?
C1S C2S C3S C4S -0.1(3) . . . . ?
C2S C3S C4S C5S -0.4(3) . . . . ?
C3S C4S C5S C6S 0.5(3) . . . . ?
C4S C5S C6S C1S -0.2(3) . . . . ?
C2S C1S C6S C5S -0.3(3) . . . . ?

_refine_diff_density_max         1.521
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.101


_chemical_properties_physical    ', Air-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Complex6
_database_code_depnum_ccdc_archive 'CCDC 1533167'
_audit_update_record             
;
2017-02-16 deposited with the CCDC.
2017-05-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C76 H104 N4 O8 Zr2, 2(C7 H8)'
_chemical_formula_sum            'C90 H120 N4 O8 Zr2'
_chemical_formula_weight         1568.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   60.365(5)
_cell_length_b                   17.1143(15)
_cell_length_c                   25.466(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.3950(10)
_cell_angle_gamma                90
_cell_volume                     25239(4)
_cell_formula_units_Z            12
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    9853
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      25.63

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_F_000             9984
_exptl_transmission_factor_min   0.6101
_exptl_transmission_factor_max   0.8620
_exptl_crystal_size_max          0.359
_exptl_crystal_size_mid          0.274
_exptl_crystal_size_min          0.206
_exptl_absorpt_coefficient_mu    0.304
_shelx_estimated_absorpt_T_min   0.899
_shelx_estimated_absorpt_T_max   0.940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS-2012/1, Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Bruker TXS Rotating anode'
_diffrn_measurement_device_type  'Bruker APEX-II Pt135 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            151274
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_limit_h_min       -73
_diffrn_reflns_limit_h_max       73
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.651
_diffrn_reflns_theta_max         25.712
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             24027
_reflns_number_gt                18773
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker AXS APEX2 2013.4-1'
_computing_cell_refinement       'Bruker AXS SAINT V8.30C, 2013'
_computing_data_reduction        'Bruker AXS SAINT V7.68A, 2013'
_computing_structure_solution    
;
SHELXT 2014/4, G.M. Sheldrick, Acta Cryst. (2015). A71, 3-8
;
_computing_structure_refinement  
;
SHELXL-2014/7 
G.M. Sheldrick (2015) "Crystal structure refinement with
SHELXL", Acta Cryst., C71, 3-8 (Open Access)
;
_computing_molecular_graphics    
;
Mercury CSD 3.8 (Build RC2) Mercury CSD 2.0 - New Features for 
the Visualization and Investigation of Crystal Structures 
C. F. Macrae, I. J. Bruno, J. A. Chisholm, P. R. Edgington, 
P. McCabe, E. Pidcock, L. Rodriguez-Monge, R. Taylor, 
J. van de Streek and P. A. Wood, 
J. Appl. Cryst., 41, 466-470, 2008 
;
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0505P)²+57.3119P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         24027
_refine_ls_number_parameters     1461
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0428
_refine_ls_wR_factor_ref         0.1131
_refine_ls_wR_factor_gt          0.1020
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.004
_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 0.47964(2) 0.48037(2) 0.43639(2) 0.01436(7) Uani 1 1 d . . . . .
O1 O 0.47640(3) 0.36983(10) 0.40412(7) 0.0176(4) Uani 1 1 d . . . . .
N1 N 0.51550(4) 0.40178(13) 0.37114(9) 0.0195(5) Uani 1 1 d . . . . .
C1 C 0.50867(4) 0.47009(15) 0.38891(11) 0.0182(6) Uani 1 1 d . . . . .
C1T C 0.56541(6) 0.0441(2) 0.26566(13) 0.0335(7) Uani 1 1 d . . . . .
Zr2 Zr 0.35202(2) 1.01695(2) 0.40242(2) 0.01352(6) Uani 1 1 d . . . . .
O2 O 0.47252(3) 0.56690(10) 0.37879(7) 0.0159(4) Uani 1 1 d . . . . .
N2 N 0.51362(4) 0.52620(13) 0.35614(9) 0.0172(5) Uani 1 1 d . . . . .
C2 C 0.51254(5) 0.32760(15) 0.39420(11) 0.0189(6) Uani 1 1 d . . . . .
C2T C 0.57197(6) 0.1216(2) 0.27890(14) 0.0396(8) Uani 1 1 d . . . . .
H2T H 0.587070 0.132848 0.301441 0.048 Uiso 1 1 calc R U . . .
Zr3 Zr 0.31276(2) 1.05639(2) 0.27325(2) 0.01371(6) Uani 1 1 d . . . . .
O3 O 0.49834(3) 0.56897(11) 0.49073(8) 0.0185(4) Uani 1 1 d . . . . .
H3O H 0.4980(6) 0.607(2) 0.4866(15) 0.035(7) Uiso 1 1 d . U . . .
N3 N 0.31515(3) 1.05243(12) 0.47752(8) 0.0150(4) Uani 1 1 d . . . . .
C3 C 0.53017(5) 0.27250(16) 0.40134(11) 0.0203(6) Uani 1 1 d . . . . .
H3 H 0.543986 0.285637 0.392487 0.024 Uiso 1 1 calc R U . . .
C3T C 0.55675(7) 0.1815(2) 0.25958(16) 0.0486(10) Uani 1 1 d . . . . .
H3T H 0.561579 0.233871 0.268560 0.058 Uiso 1 1 calc R U . . .
O4 O 0.45012(3) 0.48010(11) 0.45151(7) 0.0199(4) Uani 1 1 d . . . . .
N4 N 0.31419(4) 0.92911(12) 0.45875(8) 0.0151(4) Uani 1 1 d . . . . .
C4 C 0.52765(5) 0.19903(16) 0.42118(11) 0.0205(6) Uani 1 1 d . . . . .
C4T C 0.53485(8) 0.1674(3) 0.22775(16) 0.0601(12) Uani 1 1 d . . . . .
H4T H 0.524459 0.209481 0.214957 0.072 Uiso 1 1 calc R U . . .
O5 O 0.35696(3) 1.09992(10) 0.46286(7) 0.0160(4) Uani 1 1 d . . . . .
N5 N 0.34507(4) 1.01379(13) 0.18974(9) 0.0162(5) Uani 1 1 d . . . . .
C5 C 0.50692(5) 0.18335(16) 0.43339(11) 0.0216(6) Uani 1 1 d . . . . .
H5 H 0.504802 0.132427 0.446033 0.026 Uiso 1 1 calc R U . . .
C5T C 0.52793(7) 0.0912(3) 0.21429(16) 0.0597(12) Uani 1 1 d . . . . .
H5T H 0.512697 0.080267 0.192331 0.072 Uiso 1 1 calc R U . . .
O6 O 0.35523(3) 0.90519(10) 0.43159(7) 0.0157(4) Uani 1 1 d . . . . .
N6 N 0.34718(4) 1.13802(13) 0.20502(8) 0.0161(5) Uani 1 1 d . . . . .
C6 C 0.48917(5) 0.23720(16) 0.42831(11) 0.0200(6) Uani 1 1 d . . . . .
C6T C 0.54348(6) 0.0307(2) 0.23322(14) 0.0435(9) Uani 1 1 d . . . . .
H6T H 0.538739 -0.021493 0.223340 0.052 Uiso 1 1 calc R U . . .
O7 O 0.33183(3) 0.96849(11) 0.32713(7) 0.0169(4) Uani 1 1 d . . . . .
H7O H 0.3320(6) 0.925(2) 0.3208(14) 0.035(7) Uiso 1 1 d . U . . .
C7 C 0.49223(4) 0.31303(15) 0.40833(10) 0.0176(5) Uani 1 1 d . . . . .
C7T C 0.58199(6) -0.0207(2) 0.28614(17) 0.0482(9) Uani 1 1 d . . . . .
H7TA H 0.576881 -0.067385 0.263674 0.072 Uiso 1 1 calc R U . . .
H7TB H 0.582685 -0.032213 0.324269 0.072 Uiso 1 1 calc R U . . .
H7TC H 0.597347 -0.005324 0.283968 0.072 Uiso 1 1 calc R U . . .
O8 O 0.38212(3) 1.02735(10) 0.39116(7) 0.0179(4) Uani 1 1 d . . . . .
C8 C 0.54646(5) 0.13588(16) 0.42877(11) 0.0236(6) Uani 1 1 d . . . . .
C8T C 0.39244(9) 1.4846(3) 0.1028(2) 0.0637(12) Uani 1 1 d . . . . .
O9 O 0.30559(3) 0.96767(10) 0.21678(7) 0.0151(4) Uani 1 1 d . . . . .
C9 C 0.56922(5) 0.16987(18) 0.42361(14) 0.0318(7) Uani 1 1 d . . . . .
H9A H 0.580896 0.128501 0.429859 0.048 Uiso 1 1 calc R U . . .
H9B H 0.574472 0.211303 0.450843 0.048 Uiso 1 1 calc R U . . .
H9C H 0.566840 0.191557 0.386815 0.048 Uiso 1 1 calc R U . . .
C9T C 0.40285(11) 1.4090(2) 0.10022(19) 0.0835(18) Uani 1 1 d . . . . .
H9T H 0.418820 1.399091 0.116244 0.100 Uiso 1 1 calc R U . . .
O10 O 0.30955(3) 1.16819(10) 0.24288(7) 0.0161(4) Uani 1 1 d . . . . .
C10 C 0.53834(5) 0.07376(19) 0.38445(14) 0.0357(8) Uani 1 1 d . . . . .
H10A H 0.550199 0.033216 0.389042 0.054 Uiso 1 1 calc R U . . .
H10B H 0.535651 0.097969 0.348311 0.054 Uiso 1 1 calc R U . . .
H10C H 0.523960 0.050246 0.387540 0.054 Uiso 1 1 calc R U . . .
C10T C 0.38745(8) 1.3515(2) 0.07219(17) 0.0553(11) Uani 1 1 d . . . . .
H10T H 0.393604 1.300906 0.070044 0.066 Uiso 1 1 calc R U . . .
O11 O 0.33391(3) 1.10510(11) 0.34769(8) 0.0173(4) Uani 1 1 d . . . . .
H11O H 0.3333(6) 1.145(2) 0.3528(15) 0.035(7) Uiso 1 1 d . U . . .
C11 C 0.55140(6) 0.0983(2) 0.48544(13) 0.0383(8) Uani 1 1 d . . . . .
H11A H 0.563801 0.059733 0.489987 0.057 Uiso 1 1 calc R U . . .
H11B H 0.537418 0.072384 0.488983 0.057 Uiso 1 1 calc R U . . .
H11C H 0.556149 0.138723 0.513646 0.057 Uiso 1 1 calc R U . . .
C11T C 0.36365(11) 1.3621(2) 0.04690(19) 0.0730(15) Uani 1 1 d . . . . .
H11T H 0.354360 1.320404 0.027965 0.088 Uiso 1 1 calc R U . . .
O12 O 0.28299(3) 1.05772(10) 0.28678(7) 0.0180(4) Uani 1 1 d . . . . .
C12 C 0.46707(5) 0.21647(17) 0.44368(12) 0.0249(6) Uani 1 1 d . . . . .
C12T C 0.35445(11) 1.4333(3) 0.0504(2) 0.0779(15) Uani 1 1 d . . . . .
H12T H 0.338472 1.443169 0.034512 0.094 Uiso 1 1 calc R U . . .
C13 C 0.46710(6) 0.13141(18) 0.46291(15) 0.0369(8) Uani 1 1 d . . . . .
H13A H 0.452600 0.120439 0.471636 0.055 Uiso 1 1 calc R U . . .
H13B H 0.480113 0.123319 0.495613 0.055 Uiso 1 1 calc R U . . .
H13C H 0.468602 0.096198 0.433767 0.055 Uiso 1 1 calc R U . . .
C13T C 0.36960(10) 1.4930(2) 0.07889(19) 0.0660(14) Uani 1 1 d . . . . .
H13T H 0.363054 1.542867 0.081232 0.079 Uiso 1 1 calc R U . . .
C14 C 0.46462(5) 0.26882(18) 0.49101(12) 0.0290(7) Uani 1 1 d . . . . .
H14A H 0.450894 0.253092 0.501719 0.044 Uiso 1 1 calc R U . . .
H14B H 0.463041 0.323462 0.479032 0.044 Uiso 1 1 calc R U . . .
H14C H 0.478350 0.263155 0.522359 0.044 Uiso 1 1 calc R U . . .
C14T C 0.40801(10) 1.5474(3) 0.1343(2) 0.0917(17) Uani 1 1 d . . . . .
H14D H 0.406555 1.594391 0.111548 0.137 Uiso 1 1 calc R U . . .
H14E H 0.424039 1.529095 0.144284 0.137 Uiso 1 1 calc R U . . .
H14F H 0.403590 1.559697 0.167530 0.137 Uiso 1 1 calc R U . . .
C15 C 0.44593(5) 0.22758(19) 0.39427(13) 0.0314(7) Uani 1 1 d . . . . .
H15A H 0.431894 0.215675 0.404837 0.047 Uiso 1 1 calc R U . . .
H15B H 0.447019 0.192375 0.364747 0.047 Uiso 1 1 calc R U . . .
H15C H 0.445331 0.281804 0.381572 0.047 Uiso 1 1 calc R U . . .
C15T C 0.30231(5) 0.55876(18) 0.63090(12) 0.0286(7) Uani 1 1 d . . . . .
C16 C 0.52425(5) 0.41394(17) 0.32647(11) 0.0223(6) Uani 1 1 d . . . . .
C16T C 0.27913(6) 0.55285(19) 0.60295(13) 0.0334(7) Uani 1 1 d . . . . .
H16T H 0.271792 0.503250 0.599447 0.040 Uiso 1 1 calc R U . . .
C17 C 0.53121(5) 0.36250(18) 0.29178(12) 0.0301(7) Uani 1 1 d . . . . .
H17 H 0.531497 0.307652 0.297660 0.036 Uiso 1 1 calc R U . . .
C17T C 0.26644(6) 0.6179(2) 0.58001(13) 0.0368(8) Uani 1 1 d . . . . .
H17T H 0.250549 0.612490 0.560826 0.044 Uiso 1 1 calc R U . . .
C18 C 0.53765(5) 0.39437(19) 0.24859(13) 0.0337(7) Uani 1 1 d . . . . .
H18 H 0.542507 0.360821 0.224253 0.040 Uiso 1 1 calc R U . . .
C18T C 0.27673(6) 0.6902(2) 0.58485(12) 0.0339(7) Uani 1 1 d . . . . .
H18T H 0.267984 0.734987 0.569443 0.041 Uiso 1 1 calc R U . . .
C19 C 0.53717(5) 0.47565(19) 0.23982(12) 0.0292(7) Uani 1 1 d . . . . .
H19 H 0.542166 0.495999 0.210372 0.035 Uiso 1 1 calc R U . . .
C19T C 0.29988(6) 0.69716(18) 0.61231(12) 0.0306(7) Uani 1 1 d . . . . .
H19T H 0.307121 0.746923 0.615706 0.037 Uiso 1 1 calc R U . . .
C20 C 0.52959(5) 0.52626(18) 0.27315(11) 0.0248(6) Uani 1 1 d . . . . .
H20 H 0.528779 0.580957 0.266518 0.030 Uiso 1 1 calc R U . . .
C20T C 0.31253(5) 0.63238(18) 0.63479(12) 0.0289(7) Uani 1 1 d . . . . .
H20T H 0.328485 0.637914 0.653271 0.035 Uiso 1 1 calc R U . . .
C21 C 0.52316(4) 0.49409(16) 0.31702(11) 0.0200(6) Uani 1 1 d . . . . .
C21T C 0.31613(6) 0.4888(2) 0.65726(14) 0.0411(8) Uani 1 1 d . . . . .
H21A H 0.330477 0.486234 0.646532 0.062 Uiso 1 1 calc R U . . .
H21B H 0.307104 0.441161 0.645264 0.062 Uiso 1 1 calc R U . . .
H21C H 0.319805 0.493378 0.697160 0.062 Uiso 1 1 calc R U . . .
C22 C 0.50730(4) 0.60646(16) 0.35892(10) 0.0186(6) Uani 1 1 d . . . . .
C23 C 0.48597(4) 0.62405(15) 0.36830(10) 0.0167(5) Uani 1 1 d . . . . .
C24 C 0.47920(5) 0.70337(16) 0.36689(10) 0.0189(6) Uani 1 1 d . . . . .
C25 C 0.49447(5) 0.75954(16) 0.35735(11) 0.0211(6) Uani 1 1 d . . . . .
H25 H 0.489943 0.812821 0.356134 0.025 Uiso 1 1 calc R U . . .
C26 C 0.51583(5) 0.74247(16) 0.34953(10) 0.0204(6) Uani 1 1 d . . . . .
C27 C 0.52217(5) 0.66406(16) 0.35119(11) 0.0207(6) Uani 1 1 d . . . . .
H27 H 0.536806 0.650014 0.346998 0.025 Uiso 1 1 calc R U . . .
C28 C 0.45586(5) 0.72623(16) 0.37504(11) 0.0226(6) Uani 1 1 d . . . . .
C29 C 0.43611(5) 0.68449(18) 0.33286(12) 0.0280(7) Uani 1 1 d . . . . .
H29A H 0.421276 0.700809 0.337880 0.042 Uiso 1 1 calc R U . . .
H29B H 0.437866 0.627841 0.337970 0.042 Uiso 1 1 calc R U . . .
H29C H 0.436586 0.698214 0.295835 0.042 Uiso 1 1 calc R U . . .
C30 C 0.45535(5) 0.70489(17) 0.43353(12) 0.0251(6) Uani 1 1 d . . . . .
H30A H 0.440958 0.723960 0.439583 0.038 Uiso 1 1 calc R U . . .
H30B H 0.468535 0.729153 0.460121 0.038 Uiso 1 1 calc R U . . .
H30C H 0.456226 0.648007 0.438040 0.038 Uiso 1 1 calc R U . . .
C31 C 0.45132(6) 0.81438(18) 0.36786(14) 0.0340(7) Uani 1 1 d . . . . .
H31A H 0.436387 0.826681 0.373947 0.051 Uiso 1 1 calc R U . . .
H31B H 0.451110 0.829808 0.330659 0.051 Uiso 1 1 calc R U . . .
H31C H 0.463583 0.842927 0.394384 0.051 Uiso 1 1 calc R U . . .
C32 C 0.53222(5) 0.80481(17) 0.33839(11) 0.0245(6) Uani 1 1 d . . . . .
C33 C 0.52106(6) 0.88594(17) 0.33117(13) 0.0337(7) Uani 1 1 d . . . . .
H33A H 0.531623 0.923740 0.322158 0.051 Uiso 1 1 calc R U . . .
H33B H 0.517799 0.901605 0.365250 0.051 Uiso 1 1 calc R U . . .
H33C H 0.506617 0.884373 0.301479 0.051 Uiso 1 1 calc R U . . .
C34 C 0.53844(5) 0.78387(18) 0.28582(12) 0.0294(7) Uani 1 1 d . . . . .
H34A H 0.548258 0.824917 0.277513 0.044 Uiso 1 1 calc R U . . .
H34B H 0.524278 0.779301 0.255489 0.044 Uiso 1 1 calc R U . . .
H34C H 0.546749 0.734004 0.290800 0.044 Uiso 1 1 calc R U . . .
C35 C 0.55437(5) 0.8078(2) 0.38606(13) 0.0402(8) Uani 1 1 d . . . . .
H35A H 0.565309 0.844297 0.377256 0.060 Uiso 1 1 calc R U . . .
H35B H 0.561298 0.755561 0.392168 0.060 Uiso 1 1 calc R U . . .
H35C H 0.550682 0.825329 0.419241 0.060 Uiso 1 1 calc R U . . .
C36 C 0.32108(4) 0.99958(15) 0.44424(10) 0.0152(5) Uani 1 1 d . . . . .
C37 C 0.32094(4) 1.13390(15) 0.47778(10) 0.0154(5) Uani 1 1 d . . . . .
C38 C 0.30529(4) 1.18876(15) 0.48537(10) 0.0161(5) Uani 1 1 d . . . . .
H38 H 0.290632 1.172211 0.488091 0.019 Uiso 1 1 calc R U . . .
C39 C 0.31079(4) 1.26799(15) 0.48906(10) 0.0179(5) Uani 1 1 d . . . . .
C40 C 0.33228(4) 1.28868(15) 0.48322(10) 0.0172(5) Uani 1 1 d . . . . .
H40 H 0.336261 1.342527 0.485513 0.021 Uiso 1 1 calc R U . . .
C41 C 0.34834(4) 1.23562(16) 0.47425(10) 0.0181(6) Uani 1 1 d . . . . .
C42 C 0.34263(4) 1.15485(15) 0.47148(10) 0.0158(5) Uani 1 1 d . . . . .
C43 C 0.29346(4) 1.32774(16) 0.49956(11) 0.0192(6) Uani 1 1 d . . . . .
C44 C 0.28693(5) 1.30463(17) 0.55162(12) 0.0253(6) Uani 1 1 d . . . . .
H44A H 0.276236 1.343417 0.558959 0.038 Uiso 1 1 calc R U . . .
H44B H 0.300890 1.302559 0.582663 0.038 Uiso 1 1 calc R U . . .
H44C H 0.279496 1.253187 0.546406 0.038 Uiso 1 1 calc R U . . .
C45 C 0.30348(5) 1.41063(16) 0.50754(13) 0.0281(7) Uani 1 1 d . . . . .
H45A H 0.292070 1.446528 0.514933 0.042 Uiso 1 1 calc R U . . .
H45B H 0.307287 1.427222 0.474287 0.042 Uiso 1 1 calc R U . . .
H45C H 0.317486 1.411144 0.538509 0.042 Uiso 1 1 calc R U . . .
C46 C 0.27157(5) 1.32852(19) 0.45124(12) 0.0316(7) Uani 1 1 d . . . . .
H46A H 0.260096 1.363197 0.459611 0.047 Uiso 1 1 calc R U . . .
H46B H 0.265270 1.275482 0.444748 0.047 Uiso 1 1 calc R U . . .
H46C H 0.275317 1.347392 0.418431 0.047 Uiso 1 1 calc R U . . .
C47 C 0.37181(5) 1.26280(16) 0.46831(11) 0.0214(6) Uani 1 1 d . . . . .
C48 C 0.37470(5) 1.23858(17) 0.41253(11) 0.0236(6) Uani 1 1 d . . . . .
H48A H 0.389555 1.257751 0.409268 0.035 Uiso 1 1 calc R U . . .
H48B H 0.362147 1.261051 0.383210 0.035 Uiso 1 1 calc R U . . .
H48C H 0.374249 1.181476 0.409522 0.035 Uiso 1 1 calc R U . . .
C49 C 0.39154(5) 1.2272(2) 0.51370(12) 0.0306(7) Uani 1 1 d . . . . .
H49A H 0.406376 1.244610 0.509306 0.046 Uiso 1 1 calc R U . . .
H49B H 0.390644 1.170054 0.511374 0.046 Uiso 1 1 calc R U . . .
H49C H 0.390210 1.244093 0.549455 0.046 Uiso 1 1 calc R U . . .
C50 C 0.37411(5) 1.35181(18) 0.47183(14) 0.0338(7) Uani 1 1 d . . . . .
H50A H 0.388989 1.367328 0.466705 0.051 Uiso 1 1 calc R U . . .
H50B H 0.373252 1.369436 0.507814 0.051 Uiso 1 1 calc R U . . .
H50C H 0.361558 1.375682 0.443206 0.051 Uiso 1 1 calc R U . . .
C51 C 0.30473(4) 1.01656(15) 0.51403(10) 0.0167(5) Uani 1 1 d . . . . .
C52 C 0.29738(4) 1.04442(16) 0.55754(10) 0.0182(5) Uani 1 1 d . . . . .
H52 H 0.297794 1.098613 0.565826 0.022 Uiso 1 1 calc R U . . .
C53 C 0.28947(5) 0.99051(16) 0.58828(11) 0.0211(6) Uani 1 1 d . . . . .
H53 H 0.284002 1.008008 0.617765 0.025 Uiso 1 1 calc R U . . .
C54 C 0.28935(5) 0.91079(17) 0.57685(11) 0.0222(6) Uani 1 1 d . . . . .
H54 H 0.283983 0.875136 0.599107 0.027 Uiso 1 1 calc R U . . .
C55 C 0.29684(4) 0.88220(16) 0.53395(11) 0.0196(6) Uani 1 1 d . . . . .
H55 H 0.296886 0.827820 0.526490 0.024 Uiso 1 1 calc R U . . .
C56 C 0.30431(4) 0.93698(15) 0.50229(10) 0.0165(5) Uani 1 1 d . . . . .
C57 C 0.31872(4) 0.85614(15) 0.43605(10) 0.0163(5) Uani 1 1 d . . . . .
C58 C 0.34005(4) 0.84580(15) 0.42467(10) 0.0154(5) Uani 1 1 d . . . . .
C59 C 0.34467(4) 0.77198(15) 0.40524(10) 0.0172(5) Uani 1 1 d . . . . .
C60 C 0.32799(5) 0.71361(15) 0.39904(10) 0.0186(6) Uani 1 1 d . . . . .
H60 H 0.331340 0.663629 0.386957 0.022 Uiso 1 1 calc R U . . .
C61 C 0.30679(5) 0.72396(15) 0.40942(10) 0.0180(5) Uani 1 1 d . . . . .
C62 C 0.30230(4) 0.79743(15) 0.42755(10) 0.0178(5) Uani 1 1 d . . . . .
H62 H 0.287835 0.807384 0.434149 0.021 Uiso 1 1 calc R U . . .
C63 C 0.36760(5) 0.75617(16) 0.39187(11) 0.0206(6) Uani 1 1 d . . . . .
C64 C 0.36990(5) 0.81018(17) 0.34527(11) 0.0229(6) Uani 1 1 d . . . . .
H64A H 0.383701 0.795702 0.334457 0.034 Uiso 1 1 calc R U . . .
H64B H 0.371262 0.864515 0.357922 0.034 Uiso 1 1 calc R U . . .
H64C H 0.356211 0.804658 0.313801 0.034 Uiso 1 1 calc R U . . .
C65 C 0.38800(5) 0.76990(19) 0.44288(12) 0.0282(7) Uani 1 1 d . . . . .
H65A H 0.402521 0.761122 0.433737 0.042 Uiso 1 1 calc R U . . .
H65B H 0.386956 0.733582 0.471839 0.042 Uiso 1 1 calc R U . . .
H65C H 0.387542 0.823743 0.455620 0.042 Uiso 1 1 calc R U . . .
C66 C 0.36912(5) 0.67193(17) 0.37304(13) 0.0281(7) Uani 1 1 d . . . . .
H66A H 0.384017 0.663833 0.365590 0.042 Uiso 1 1 calc R U . . .
H66B H 0.356590 0.662140 0.339637 0.042 Uiso 1 1 calc R U . . .
H66C H 0.367719 0.635879 0.401830 0.042 Uiso 1 1 calc R U . . .
C67 C 0.28863(5) 0.65871(16) 0.40233(11) 0.0212(6) Uani 1 1 d . . . . .
C68 C 0.29740(6) 0.58048(17) 0.38634(14) 0.0317(7) Uani 1 1 d . . . . .
H68A H 0.285614 0.540152 0.383768 0.048 Uiso 1 1 calc R U . . .
H68B H 0.311594 0.565437 0.414190 0.048 Uiso 1 1 calc R U . . .
H68C H 0.300586 0.585939 0.350855 0.048 Uiso 1 1 calc R U . . .
C69 C 0.28253(6) 0.64686(18) 0.45619(12) 0.0301(7) Uani 1 1 d . . . . .
H69A H 0.271417 0.603948 0.452049 0.045 Uiso 1 1 calc R U . . .
H69B H 0.275709 0.694928 0.465664 0.045 Uiso 1 1 calc R U . . .
H69C H 0.296550 0.634120 0.485336 0.045 Uiso 1 1 calc R U . . .
C70 C 0.26670(5) 0.68126(17) 0.35730(12) 0.0280(7) Uani 1 1 d . . . . .
H70A H 0.254908 0.640855 0.354409 0.042 Uiso 1 1 calc R U . . .
H70B H 0.270321 0.685962 0.322274 0.042 Uiso 1 1 calc R U . . .
H70C H 0.260866 0.731364 0.366503 0.042 Uiso 1 1 calc R U . . .
C71 C 0.34097(4) 1.06928(15) 0.22353(10) 0.0165(5) Uani 1 1 d . . . . .
C72 C 0.34023(4) 0.93280(15) 0.19490(10) 0.0163(5) Uani 1 1 d . . . . .
C73 C 0.31972(4) 0.91226(15) 0.20701(10) 0.0155(5) Uani 1 1 d . . . . .
C74 C 0.31465(4) 0.83151(15) 0.20890(10) 0.0171(5) Uani 1 1 d . . . . .
C75 C 0.33061(4) 0.77793(16) 0.19997(10) 0.0186(6) Uani 1 1 d . . . . .
H75 H 0.327051 0.723900 0.200372 0.022 Uiso 1 1 calc R U . . .
C76 C 0.35151(4) 0.79889(16) 0.19048(10) 0.0183(6) Uani 1 1 d . . . . .
C77 C 0.35601(4) 0.87790(15) 0.18793(10) 0.0174(5) Uani 1 1 d . . . . .
H77 H 0.370003 0.894558 0.181357 0.021 Uiso 1 1 calc R U . . .
C78 C 0.29201(5) 0.80439(16) 0.21951(11) 0.0205(6) Uani 1 1 d . . . . .
C79 C 0.29002(5) 0.71548(17) 0.21870(13) 0.0295(7) Uani 1 1 d . . . . .
H79A H 0.275405 0.700295 0.225407 0.044 Uiso 1 1 calc R U . . .
H79B H 0.302919 0.693299 0.247294 0.044 Uiso 1 1 calc R U . . .
H79C H 0.290467 0.695759 0.182886 0.044 Uiso 1 1 calc R U . . .
C80 C 0.29046(5) 0.83237(16) 0.27572(11) 0.0209(6) Uani 1 1 d . . . . .
H80A H 0.276135 0.812962 0.281935 0.031 Uiso 1 1 calc R U . . .
H80B H 0.290543 0.889611 0.276672 0.031 Uiso 1 1 calc R U . . .
H80C H 0.303713 0.812362 0.304380 0.031 Uiso 1 1 calc R U . . .
C81 C 0.27143(5) 0.83661(19) 0.17444(12) 0.0279(7) Uani 1 1 d . . . . .
H81A H 0.257015 0.816328 0.179645 0.042 Uiso 1 1 calc R U . . .
H81B H 0.272736 0.820265 0.138550 0.042 Uiso 1 1 calc R U . . .
H81C H 0.271409 0.893802 0.176361 0.042 Uiso 1 1 calc R U . . .
C82 C 0.36810(5) 0.73646(16) 0.18033(11) 0.0208(6) Uani 1 1 d . . . . .
C83 C 0.39219(5) 0.76963(19) 0.18585(15) 0.0380(8) Uani 1 1 d . . . . .
H83A H 0.402519 0.727372 0.181667 0.057 Uiso 1 1 calc R U . . .
H83B H 0.398223 0.793690 0.222005 0.057 Uiso 1 1 calc R U . . .
H83C H 0.391272 0.809079 0.157418 0.057 Uiso 1 1 calc R U . . .
C84 C 0.35805(6) 0.7066(2) 0.12181(13) 0.0380(8) Uani 1 1 d . . . . .
H84A H 0.368843 0.669457 0.113008 0.057 Uiso 1 1 calc R U . . .
H84B H 0.355595 0.750678 0.096266 0.057 Uiso 1 1 calc R U . . .
H84C H 0.343289 0.680450 0.118669 0.057 Uiso 1 1 calc R U . . .
C85 C 0.37081(6) 0.66851(19) 0.22039(14) 0.0369(8) Uani 1 1 d . . . . .
H85A H 0.381370 0.629689 0.212515 0.055 Uiso 1 1 calc R U . . .
H85B H 0.355711 0.644341 0.216503 0.055 Uiso 1 1 calc R U . . .
H85C H 0.377079 0.687838 0.257881 0.055 Uiso 1 1 calc R U . . .
C86 C 0.35329(4) 1.04666(16) 0.14839(10) 0.0180(6) Uani 1 1 d . . . . .
C87 C 0.35831(4) 1.01441(17) 0.10285(11) 0.0200(6) Uani 1 1 d . . . . .
H87 H 0.357188 0.959796 0.095917 0.024 Uiso 1 1 calc R U . . .
C88 C 0.36498(5) 1.06538(17) 0.06836(11) 0.0239(6) Uani 1 1 d . . . . .
H88 H 0.368894 1.045371 0.037341 0.029 Uiso 1 1 calc R U . . .
C89 C 0.36613(5) 1.14580(17) 0.07789(11) 0.0252(6) Uani 1 1 d . . . . .
H89 H 0.370550 1.179216 0.052813 0.030 Uiso 1 1 calc R U . . .
C90 C 0.36101(5) 1.17806(17) 0.12270(11) 0.0221(6) Uani 1 1 d . . . . .
H90 H 0.361782 1.232843 0.128952 0.026 Uiso 1 1 calc R U . . .
C91 C 0.35465(4) 1.12665(16) 0.15849(11) 0.0176(5) Uani 1 1 d . . . . .
C92 C 0.34546(4) 1.21109(15) 0.23097(10) 0.0162(5) Uani 1 1 d . . . . .
C93 C 0.32563(4) 1.22447(15) 0.24858(10) 0.0168(5) Uani 1 1 d . . . . .
C94 C 0.32362(4) 1.29760(15) 0.27258(10) 0.0176(5) Uani 1 1 d . . . . .
C95 C 0.34184(5) 1.35049(16) 0.27953(11) 0.0203(6) Uani 1 1 d . . . . .
H95 H 0.340491 1.399619 0.295725 0.024 Uiso 1 1 calc R U . . .
C96 C 0.36190(5) 1.33579(16) 0.26420(11) 0.0206(6) Uani 1 1 d . . . . .
C97 C 0.36319(5) 1.26458(16) 0.23910(11) 0.0197(6) Uani 1 1 d . . . . .
H97 H 0.376422 1.252592 0.227424 0.024 Uiso 1 1 calc R U . . .
C98 C 0.30187(5) 1.31877(15) 0.28938(11) 0.0197(6) Uani 1 1 d . . . . .
C99 C 0.29855(5) 1.26202(16) 0.33348(11) 0.0213(6) Uani 1 1 d . . . . .
H99A H 0.284775 1.277015 0.344205 0.032 Uiso 1 1 calc R U . . .
H99B H 0.312116 1.264183 0.365520 0.032 Uiso 1 1 calc R U . . .
H99C H 0.296656 1.208743 0.318776 0.032 Uiso 1 1 calc R U . . .
C100 C 0.30288(5) 1.40129(17) 0.31293(12) 0.0270(6) Uani 1 1 d . . . . .
H10D H 0.288304 1.413035 0.321048 0.040 Uiso 1 1 calc R U . . .
H10E H 0.305353 1.439030 0.286185 0.040 Uiso 1 1 calc R U . . .
H10F H 0.315641 1.404709 0.346639 0.040 Uiso 1 1 calc R U . . .
C101 C 0.28057(5) 1.31441(17) 0.23882(11) 0.0227(6) Uani 1 1 d . . . . .
H10G H 0.266725 1.329098 0.249352 0.034 Uiso 1 1 calc R U . . .
H10H H 0.278846 1.260988 0.224384 0.034 Uiso 1 1 calc R U . . .
H10I H 0.282621 1.350390 0.210616 0.034 Uiso 1 1 calc R U . . .
C102 C 0.38199(5) 1.39451(16) 0.27456(11) 0.0242(6) Uani 1 1 d D . . . .
C103 C 0.40342(7) 1.3594(2) 0.31294(18) 0.0379(6) Uani 0.779(3) 1 d D . P A 1
H10J H 0.416185 1.396852 0.318909 0.057 Uiso 0.779(3) 1 calc R U P A 1
H10K H 0.407503 1.311436 0.296847 0.057 Uiso 0.779(3) 1 calc R U P A 1
H10L H 0.400509 1.347235 0.348002 0.057 Uiso 0.779(3) 1 calc R U P A 1
C104 C 0.37658(7) 1.4715(2) 0.30089(18) 0.0379(6) Uani 0.779(3) 1 d D . P A 1
H10M H 0.389442 1.508128 0.305144 0.057 Uiso 0.779(3) 1 calc R U P A 1
H10N H 0.374441 1.460089 0.336858 0.057 Uiso 0.779(3) 1 calc R U P A 1
H10O H 0.362430 1.494831 0.277266 0.057 Uiso 0.779(3) 1 calc R U P A 1
C105 C 0.38626(7) 1.4165(3) 0.22053(17) 0.0379(6) Uani 0.779(3) 1 d D . P A 1
H10P H 0.399299 1.452857 0.227228 0.057 Uiso 0.779(3) 1 calc R U P A 1
H10Q H 0.372422 1.441441 0.196813 0.057 Uiso 0.779(3) 1 calc R U P A 1
H10R H 0.389824 1.369319 0.202640 0.057 Uiso 0.779(3) 1 calc R U P A 1
C13A C 0.3926(2) 1.4037(8) 0.3359(4) 0.0379(6) Uani 0.221(3) 1 d D . P A 2
H13D H 0.406923 1.433769 0.342853 0.057 Uiso 0.221(3) 1 calc R U P A 2
H13E H 0.395917 1.351969 0.352829 0.057 Uiso 0.221(3) 1 calc R U P A 2
H13F H 0.381703 1.431205 0.351610 0.057 Uiso 0.221(3) 1 calc R U P A 2
C14A C 0.3749(2) 1.4694(7) 0.2464(5) 0.0379(6) Uani 0.221(3) 1 d D . P A 2
H14G H 0.388567 1.501122 0.248167 0.057 Uiso 0.221(3) 1 calc R U P A 2
H14H H 0.364799 1.497345 0.264221 0.057 Uiso 0.221(3) 1 calc R U P A 2
H14I H 0.366482 1.459489 0.208013 0.057 Uiso 0.221(3) 1 calc R U P A 2
C15A C 0.4024(2) 1.3612(8) 0.2530(5) 0.0379(6) Uani 0.221(3) 1 d D . P A 2
H15D H 0.414450 1.400900 0.257558 0.057 Uiso 0.221(3) 1 calc R U P A 2
H15E H 0.396374 1.347714 0.214129 0.057 Uiso 0.221(3) 1 calc R U P A 2
H15F H 0.408814 1.314389 0.273903 0.057 Uiso 0.221(3) 1 calc R U P A 2
C106 C 0.42976(5) 0.46700(17) 0.46689(12) 0.0240(6) Uani 1 1 d . . . . .
H106 H 0.421867 0.419566 0.447333 0.029 Uiso 1 1 calc R U . . .
C107 C 0.43590(6) 0.4523(2) 0.52790(13) 0.0353(7) Uani 1 1 d . . . . .
H10S H 0.421826 0.440828 0.538402 0.053 Uiso 1 1 calc R U . . .
H10U H 0.443375 0.498845 0.547548 0.053 Uiso 1 1 calc R U . . .
H10V H 0.446487 0.407768 0.537279 0.053 Uiso 1 1 calc R U . . .
C108 C 0.41371(5) 0.5362(2) 0.45055(15) 0.0406(8) Uani 1 1 d . . . . .
H10W H 0.399258 0.525622 0.459589 0.061 Uiso 1 1 calc R U . . .
H10X H 0.410411 0.545185 0.411077 0.061 Uiso 1 1 calc R U . . .
H10Y H 0.421061 0.582800 0.470390 0.061 Uiso 1 1 calc R U . . .
C109 C 0.40211(4) 1.05107(17) 0.37702(11) 0.0212(6) Uani 1 1 d . . . . .
H109 H 0.411417 1.086120 0.406474 0.025 Uiso 1 1 calc R U . . .
C110 C 0.39529(5) 1.09611(18) 0.32365(12) 0.0276(6) Uani 1 1 d . . . . .
H11D H 0.409217 1.113689 0.314592 0.041 Uiso 1 1 calc R U . . .
H11E H 0.385983 1.141549 0.327455 0.041 Uiso 1 1 calc R U . . .
H11F H 0.386246 1.062209 0.294378 0.041 Uiso 1 1 calc R U . . .
C111 C 0.41652(5) 0.98032(19) 0.37283(13) 0.0333(7) Uani 1 1 d . . . . .
H11G H 0.430899 0.997278 0.365678 0.050 Uiso 1 1 calc R U . . .
H11H H 0.407868 0.946803 0.342825 0.050 Uiso 1 1 calc R U . . .
H11I H 0.420122 0.951029 0.407278 0.050 Uiso 1 1 calc R U . . .
C112 C 0.26211(4) 1.08029(16) 0.29713(11) 0.0202(6) Uani 1 1 d . . . . .
H112 H 0.257824 1.133454 0.281207 0.024 Uiso 1 1 calc R U . . .
C113 C 0.26557(5) 1.08482(19) 0.35833(12) 0.0301(7) Uani 1 1 d . . . . .
H11J H 0.251655 1.106382 0.365458 0.045 Uiso 1 1 calc R U . . .
H11K H 0.278784 1.118662 0.374936 0.045 Uiso 1 1 calc R U . . .
H11L H 0.268500 1.032350 0.374183 0.045 Uiso 1 1 calc R U . . .
C114 C 0.24319(5) 1.02410(19) 0.26935(13) 0.0319(7) Uani 1 1 d . . . . .
H11N H 0.228502 1.041906 0.274430 0.048 Uiso 1 1 calc R U . . .
H11M H 0.246841 0.971983 0.285410 0.048 Uiso 1 1 calc R U . . .
H11P H 0.241928 1.021878 0.230162 0.048 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 O4 1.9263(17) . ?
Zr1 O2 2.0429(17) . ?
Zr1 O1 2.0498(18) . ?
Zr1 O3 2.1289(19) 5_666 ?
Zr1 O3 2.146(2) . ?
Zr1 C1 2.400(3) . ?
Zr1 Zr1 3.5346(5) 5_666 ?
O1 C7 1.346(3) . ?
N1 C1 1.359(3) . ?
N1 C16 1.398(3) . ?
N1 C2 1.431(3) . ?
C1 N2 1.360(3) . ?
C1T C6T 1.368(5) . ?
C1T C2T 1.398(5) . ?
C1T C7T 1.487(5) . ?
Zr2 O8 1.9257(17) . ?
Zr2 O6 2.0413(17) . ?
Zr2 O5 2.0531(17) . ?
Zr2 O7 2.1284(18) . ?
Zr2 O11 2.1340(19) . ?
Zr2 C36 2.415(3) . ?
Zr2 Zr3 3.5343(4) . ?
O2 C23 1.345(3) . ?
N2 C21 1.396(3) . ?
N2 C22 1.433(3) . ?
C2 C7 1.394(4) . ?
C2 C3 1.395(4) . ?
C2T C3T 1.372(5) . ?
C2T H2T 0.9500 . ?
Zr3 O12 1.9231(17) . ?
Zr3 O9 2.0517(17) . ?
Zr3 O10 2.0524(17) . ?
Zr3 O11 2.1335(19) . ?
Zr3 O7 2.1399(18) . ?
Zr3 C71 2.402(3) . ?
O3 H3O 0.65(4) . ?
N3 C36 1.355(3) . ?
N3 C51 1.403(3) . ?
N3 C37 1.437(3) . ?
C3 C4 1.380(4) . ?
C3 H3 0.9500 . ?
C3T C4T 1.363(6) . ?
C3T H3T 0.9500 . ?
O4 C106 1.410(3) . ?
N4 C36 1.361(3) . ?
N4 C56 1.406(3) . ?
N4 C57 1.435(3) . ?
C4 C5 1.398(4) . ?
C4 C8 1.540(4) . ?
C4T C5T 1.384(6) . ?
C4T H4T 0.9500 . ?
O5 C42 1.337(3) . ?
N5 C71 1.350(3) . ?
N5 C86 1.402(3) . ?
N5 C72 1.430(3) . ?
C5 C6 1.391(4) . ?
C5 H5 0.9500 . ?
C5T C6T 1.389(5) . ?
C5T H5T 0.9500 . ?
O6 C58 1.346(3) . ?
N6 C71 1.359(3) . ?
N6 C91 1.395(3) . ?
N6 C92 1.432(3) . ?
C6 C7 1.425(4) . ?
C6 C12 1.534(4) . ?
C6T H6T 0.9500 . ?
O7 H7O 0.76(4) . ?
C7T H7TA 0.9800 . ?
C7T H7TB 0.9800 . ?
C7T H7TC 0.9800 . ?
O8 C109 1.413(3) . ?
C8 C10 1.527(4) . ?
C8 C11 1.531(4) . ?
C8 C9 1.531(4) . ?
C8T C13T 1.348(7) . ?
C8T C9T 1.449(7) . ?
C8T C14T 1.502(7) . ?
O9 C73 1.345(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9T C10T 1.402(6) . ?
C9T H9T 0.9500 . ?
O10 C93 1.346(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10T C11T 1.410(7) . ?
C10T H10T 0.9500 . ?
O11 H11O 0.70(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11T C12T 1.353(6) . ?
C11T H11T 0.9500 . ?
O12 C112 1.412(3) . ?
C12 C15 1.530(4) . ?
C12 C13 1.536(4) . ?
C12 C14 1.542(4) . ?
C12T C13T 1.425(7) . ?
C12T H12T 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13T H13T 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14T H14D 0.9800 . ?
C14T H14E 0.9800 . ?
C14T H14F 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15T C16T 1.383(4) . ?
C15T C20T 1.394(4) . ?
C15T C21T 1.505(5) . ?
C16 C21 1.391(4) . ?
C16 C17 1.393(4) . ?
C16T C17T 1.383(5) . ?
C16T H16T 0.9500 . ?
C17 C18 1.378(4) . ?
C17 H17 0.9500 . ?
C17T C18T 1.375(5) . ?
C17T H17T 0.9500 . ?
C18 C19 1.408(4) . ?
C18 H18 0.9500 . ?
C18T C19T 1.380(4) . ?
C18T H18T 0.9500 . ?
C19 C20 1.378(4) . ?
C19 H19 0.9500 . ?
C19T C20T 1.376(4) . ?
C19T H19T 0.9500 . ?
C20 C21 1.395(4) . ?
C20 H20 0.9500 . ?
C20T H20T 0.9500 . ?
C21T H21A 0.9800 . ?
C21T H21B 0.9800 . ?
C21T H21C 0.9800 . ?
C22 C27 1.384(4) . ?
C22 C23 1.407(4) . ?
C23 C24 1.415(4) . ?
C24 C25 1.400(4) . ?
C24 C28 1.532(4) . ?
C25 C26 1.390(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.393(4) . ?
C26 C32 1.535(4) . ?
C27 H27 0.9500 . ?
C28 C31 1.535(4) . ?
C28 C29 1.537(4) . ?
C28 C30 1.542(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C34 1.531(4) . ?
C32 C33 1.532(4) . ?
C32 C35 1.532(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C37 C38 1.384(4) . ?
C37 C42 1.409(4) . ?
C38 C39 1.393(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.393(4) . ?
C39 C43 1.539(4) . ?
C40 C41 1.393(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.422(4) . ?
C41 C47 1.539(4) . ?
C43 C46 1.531(4) . ?
C43 C45 1.533(4) . ?
C43 C44 1.538(4) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C50 1.530(4) . ?
C47 C49 1.533(4) . ?
C47 C48 1.536(4) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.389(4) . ?
C51 C56 1.393(4) . ?
C52 C53 1.380(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.395(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.384(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.392(4) . ?
C55 H55 0.9500 . ?
C57 C62 1.385(4) . ?
C57 C58 1.409(4) . ?
C58 C59 1.413(4) . ?
C59 C60 1.395(4) . ?
C59 C63 1.540(4) . ?
C60 C61 1.389(4) . ?
C60 H60 0.9500 . ?
C61 C62 1.392(4) . ?
C61 C67 1.540(4) . ?
C62 H62 0.9500 . ?
C63 C66 1.530(4) . ?
C63 C65 1.535(4) . ?
C63 C64 1.541(4) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C69 1.531(4) . ?
C67 C70 1.536(4) . ?
C67 C68 1.537(4) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C72 C77 1.385(4) . ?
C72 C73 1.402(4) . ?
C73 C74 1.419(4) . ?
C74 C75 1.394(4) . ?
C74 C78 1.538(4) . ?
C75 C76 1.397(4) . ?
C75 H75 0.9500 . ?
C76 C77 1.384(4) . ?
C76 C82 1.535(4) . ?
C77 H77 0.9500 . ?
C78 C79 1.526(4) . ?
C78 C81 1.536(4) . ?
C78 C80 1.537(4) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 C85 1.525(4) . ?
C82 C84 1.530(4) . ?
C82 C83 1.531(4) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 C91 1.391(4) . ?
C86 C87 1.393(4) . ?
C87 C88 1.376(4) . ?
C87 H87 0.9500 . ?
C88 C89 1.396(4) . ?
C88 H88 0.9500 . ?
C89 C90 1.379(4) . ?
C89 H89 0.9500 . ?
C90 C91 1.396(4) . ?
C90 H90 0.9500 . ?
C92 C97 1.379(4) . ?
C92 C93 1.410(4) . ?
C93 C94 1.413(4) . ?
C94 C95 1.396(4) . ?
C94 C98 1.535(4) . ?
C95 C96 1.396(4) . ?
C95 H95 0.9500 . ?
C96 C97 1.389(4) . ?
C96 C102 1.539(4) . ?
C97 H97 0.9500 . ?
C98 C100 1.529(4) . ?
C98 C99 1.540(4) . ?
C98 C101 1.543(4) . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H10D 0.9800 . ?
C100 H10E 0.9800 . ?
C100 H10F 0.9800 . ?
C101 H10G 0.9800 . ?
C101 H10H 0.9800 . ?
C101 H10I 0.9800 . ?
C102 C14A 1.472(10) . ?
C102 C103 1.509(5) . ?
C102 C105 1.517(5) . ?
C102 C13A 1.520(10) . ?
C102 C104 1.554(5) . ?
C102 C15A 1.588(10) . ?
C103 H10J 0.9800 . ?
C103 H10K 0.9800 . ?
C103 H10L 0.9800 . ?
C104 H10M 0.9800 . ?
C104 H10N 0.9800 . ?
C104 H10O 0.9800 . ?
C105 H10P 0.9800 . ?
C105 H10Q 0.9800 . ?
C105 H10R 0.9800 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C14A H14G 0.9800 . ?
C14A H14H 0.9800 . ?
C14A H14I 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C106 C108 1.513(4) . ?
C106 C107 1.513(4) . ?
C106 H106 1.0000 . ?
C107 H10S 0.9800 . ?
C107 H10U 0.9800 . ?
C107 H10V 0.9800 . ?
C108 H10W 0.9800 . ?
C108 H10X 0.9800 . ?
C108 H10Y 0.9800 . ?
C109 C111 1.512(4) . ?
C109 C110 1.515(4) . ?
C109 H109 1.0000 . ?
C110 H11D 0.9800 . ?
C110 H11E 0.9800 . ?
C110 H11F 0.9800 . ?
C111 H11G 0.9800 . ?
C111 H11H 0.9800 . ?
C111 H11I 0.9800 . ?
C112 C114 1.508(4) . ?
C112 C113 1.515(4) . ?
C112 H112 1.0000 . ?
C113 H11J 0.9800 . ?
C113 H11K 0.9800 . ?
C113 H11L 0.9800 . ?
C114 H11N 0.9800 . ?
C114 H11M 0.9800 . ?
C114 H11P 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
O4 Zr1 O2 97.25(7) . . ?
O4 Zr1 O1 95.10(7) . . ?
O2 Zr1 O1 113.84(7) . . ?
O4 Zr1 O3 102.12(8) . 5_666 ?
O2 Zr1 O3 150.07(7) . 5_666 ?
O1 Zr1 O3 87.07(7) . 5_666 ?
O4 Zr1 O3 102.74(8) . . ?
O2 Zr1 O3 85.22(7) . . ?
O1 Zr1 O3 152.11(7) . . ?
O3 Zr1 O3 68.46(9) 5_666 . ?
O4 Zr1 C1 161.56(8) . . ?
O2 Zr1 C1 74.16(8) . . ?
O1 Zr1 C1 74.39(8) . . ?
O3 Zr1 C1 92.58(8) 5_666 . ?
O3 Zr1 C1 92.92(8) . . ?
O4 Zr1 Zr1 105.09(6) . 5_666 ?
O2 Zr1 Zr1 118.12(5) . 5_666 ?
O1 Zr1 Zr1 120.39(5) . 5_666 ?
O3 Zr1 Zr1 34.39(5) 5_666 5_666 ?
O3 Zr1 Zr1 34.07(5) . 5_666 ?
C1 Zr1 Zr1 93.33(6) . 5_666 ?
C7 O1 Zr1 130.50(15) . . ?
C1 N1 C16 111.3(2) . . ?
C1 N1 C2 122.8(2) . . ?
C16 N1 C2 125.8(2) . . ?
N1 C1 N2 105.3(2) . . ?
N1 C1 Zr1 124.35(18) . . ?
N2 C1 Zr1 125.13(18) . . ?
C6T C1T C2T 117.7(3) . . ?
C6T C1T C7T 121.9(3) . . ?
C2T C1T C7T 120.4(3) . . ?
O8 Zr2 O6 98.30(7) . . ?
O8 Zr2 O5 95.99(7) . . ?
O6 Zr2 O5 113.35(7) . . ?
O8 Zr2 O7 103.07(7) . . ?
O6 Zr2 O7 86.22(7) . . ?
O5 Zr2 O7 150.44(7) . . ?
O8 Zr2 O11 99.70(7) . . ?
O6 Zr2 O11 151.47(7) . . ?
O5 Zr2 O11 86.56(7) . . ?
O7 Zr2 O11 68.26(7) . . ?
O8 Zr2 C36 163.03(8) . . ?
O6 Zr2 C36 74.33(8) . . ?
O5 Zr2 C36 73.81(8) . . ?
O7 Zr2 C36 91.82(8) . . ?
O11 Zr2 C36 93.30(8) . . ?
O8 Zr2 Zr3 104.88(5) . . ?
O6 Zr2 Zr3 119.17(5) . . ?
O5 Zr2 Zr3 118.88(5) . . ?
O7 Zr2 Zr3 34.21(5) . . ?
O11 Zr2 Zr3 34.08(5) . . ?
C36 Zr2 Zr3 92.00(6) . . ?
C23 O2 Zr1 130.78(15) . . ?
C1 N2 C21 111.5(2) . . ?
C1 N2 C22 122.6(2) . . ?
C21 N2 C22 125.6(2) . . ?
C7 C2 C3 122.7(2) . . ?
C7 C2 N1 119.0(2) . . ?
C3 C2 N1 118.3(2) . . ?
C3T C2T C1T 120.5(4) . . ?
C3T C2T H2T 119.8 . . ?
C1T C2T H2T 119.8 . . ?
O12 Zr3 O9 96.39(7) . . ?
O12 Zr3 O10 93.60(7) . . ?
O9 Zr3 O10 116.55(7) . . ?
O12 Zr3 O11 101.03(7) . . ?
O9 Zr3 O11 150.10(7) . . ?
O10 Zr3 O11 86.54(7) . . ?
O12 Zr3 O7 104.74(7) . . ?
O9 Zr3 O7 84.15(7) . . ?
O10 Zr3 O7 150.86(7) . . ?
O11 Zr3 O7 68.06(7) . . ?
O12 Zr3 C71 158.56(8) . . ?
O9 Zr3 C71 74.89(8) . . ?
O10 Zr3 C71 73.82(8) . . ?
O11 Zr3 C71 95.56(8) . . ?
O7 Zr3 C71 93.97(8) . . ?
O12 Zr3 Zr2 104.52(5) . . ?
O9 Zr3 Zr2 117.67(5) . . ?
O10 Zr3 Zr2 119.73(5) . . ?
O11 Zr3 Zr2 34.09(5) . . ?
O7 Zr3 Zr2 34.00(5) . . ?
C71 Zr3 Zr2 96.84(6) . . ?
Zr1 O3 Zr1 111.55(8) 5_666 . ?
Zr1 O3 H3O 121(3) 5_666 . ?
Zr1 O3 H3O 128(3) . . ?
C36 N3 C51 111.7(2) . . ?
C36 N3 C37 122.9(2) . . ?
C51 N3 C37 125.1(2) . . ?
C4 C3 C2 120.3(3) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C4T C3T C2T 121.3(4) . . ?
C4T C3T H3T 119.3 . . ?
C2T C3T H3T 119.3 . . ?
C106 O4 Zr1 169.88(18) . . ?
C36 N4 C56 111.1(2) . . ?
C36 N4 C57 123.7(2) . . ?
C56 N4 C57 125.0(2) . . ?
C3 C4 C5 117.0(2) . . ?
C3 C4 C8 122.1(2) . . ?
C5 C4 C8 120.8(2) . . ?
C3T C4T C5T 119.2(4) . . ?
C3T C4T H4T 120.4 . . ?
C5T C4T H4T 120.4 . . ?
C42 O5 Zr2 130.23(15) . . ?
C71 N5 C86 111.3(2) . . ?
C71 N5 C72 123.0(2) . . ?
C86 N5 C72 125.6(2) . . ?
C6 C5 C4 124.5(3) . . ?
C6 C5 H5 117.8 . . ?
C4 C5 H5 117.8 . . ?
C4T C5T C6T 119.3(4) . . ?
C4T C5T H5T 120.3 . . ?
C6T C5T H5T 120.3 . . ?
C58 O6 Zr2 131.97(15) . . ?
C71 N6 C91 111.1(2) . . ?
C71 N6 C92 122.2(2) . . ?
C91 N6 C92 126.6(2) . . ?
C5 C6 C7 117.5(2) . . ?
C5 C6 C12 121.7(2) . . ?
C7 C6 C12 120.8(2) . . ?
C1T C6T C5T 121.9(4) . . ?
C1T C6T H6T 119.0 . . ?
C5T C6T H6T 119.0 . . ?
Zr2 O7 Zr3 111.80(8) . . ?
Zr2 O7 H7O 122(3) . . ?
Zr3 O7 H7O 126(3) . . ?
O1 C7 C2 120.4(2) . . ?
O1 C7 C6 121.7(2) . . ?
C2 C7 C6 117.9(2) . . ?
C1T C7T H7TA 109.5 . . ?
C1T C7T H7TB 109.5 . . ?
H7TA C7T H7TB 109.5 . . ?
C1T C7T H7TC 109.5 . . ?
H7TA C7T H7TC 109.5 . . ?
H7TB C7T H7TC 109.5 . . ?
C109 O8 Zr2 166.93(17) . . ?
C10 C8 C11 109.9(3) . . ?
C10 C8 C9 108.0(2) . . ?
C11 C8 C9 107.5(2) . . ?
C10 C8 C4 108.9(2) . . ?
C11 C8 C4 110.7(2) . . ?
C9 C8 C4 111.7(2) . . ?
C13T C8T C9T 118.4(5) . . ?
C13T C8T C14T 124.8(4) . . ?
C9T C8T C14T 116.7(5) . . ?
C73 O9 Zr3 129.20(15) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10T C9T C8T 114.6(6) . . ?
C10T C9T H9T 122.7 . . ?
C8T C9T H9T 122.7 . . ?
C93 O10 Zr3 129.65(15) . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9T C10T C11T 125.9(4) . . ?
C9T C10T H10T 117.1 . . ?
C11T C10T H10T 117.1 . . ?
Zr3 O11 Zr2 111.83(9) . . ?
Zr3 O11 H11O 120(3) . . ?
Zr2 O11 H11O 128(3) . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12T C11T C10T 118.0(5) . . ?
C12T C11T H11T 121.0 . . ?
C10T C11T H11T 121.0 . . ?
C112 O12 Zr3 164.79(17) . . ?
C15 C12 C6 110.2(2) . . ?
C15 C12 C13 107.8(2) . . ?
C6 C12 C13 112.2(2) . . ?
C15 C12 C14 109.2(2) . . ?
C6 C12 C14 110.3(2) . . ?
C13 C12 C14 107.0(2) . . ?
C11T C12T C13T 117.6(6) . . ?
C11T C12T H12T 121.2 . . ?
C13T C12T H12T 121.2 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C8T C13T C12T 125.5(4) . . ?
C8T C13T H13T 117.2 . . ?
C12T C13T H13T 117.2 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C8T C14T H14D 109.5 . . ?
C8T C14T H14E 109.5 . . ?
H14D C14T H14E 109.5 . . ?
C8T C14T H14F 109.5 . . ?
H14D C14T H14F 109.5 . . ?
H14E C14T H14F 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16T C15T C20T 117.8(3) . . ?
C16T C15T C21T 121.6(3) . . ?
C20T C15T C21T 120.6(3) . . ?
C21 C16 C17 121.4(3) . . ?
C21 C16 N1 106.1(2) . . ?
C17 C16 N1 132.3(3) . . ?
C15T C16T C17T 121.2(3) . . ?
C15T C16T H16T 119.4 . . ?
C17T C16T H16T 119.4 . . ?
C18 C17 C16 117.3(3) . . ?
C18 C17 H17 121.3 . . ?
C16 C17 H17 121.3 . . ?
C18T C17T C16T 120.3(3) . . ?
C18T C17T H17T 119.9 . . ?
C16T C17T H17T 119.9 . . ?
C17 C18 C19 121.3(3) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C17T C18T C19T 119.3(3) . . ?
C17T C18T H18T 120.3 . . ?
C19T C18T H18T 120.3 . . ?
C20 C19 C18 121.3(3) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C20T C19T C18T 120.3(3) . . ?
C20T C19T H19T 119.8 . . ?
C18T C19T H19T 119.8 . . ?
C19 C20 C21 117.4(3) . . ?
C19 C20 H20 121.3 . . ?
C21 C20 H20 121.3 . . ?
C19T C20T C15T 121.1(3) . . ?
C19T C20T H20T 119.5 . . ?
C15T C20T H20T 119.5 . . ?
C16 C21 C20 121.1(3) . . ?
C16 C21 N2 105.9(2) . . ?
C20 C21 N2 132.8(3) . . ?
C15T C21T H21A 109.5 . . ?
C15T C21T H21B 109.5 . . ?
H21A C21T H21B 109.5 . . ?
C15T C21T H21C 109.5 . . ?
H21A C21T H21C 109.5 . . ?
H21B C21T H21C 109.5 . . ?
C27 C22 C23 122.2(2) . . ?
C27 C22 N2 118.9(2) . . ?
C23 C22 N2 118.9(2) . . ?
O2 C23 C22 120.7(2) . . ?
O2 C23 C24 121.1(2) . . ?
C22 C23 C24 118.2(2) . . ?
C25 C24 C23 117.6(2) . . ?
C25 C24 C28 121.6(2) . . ?
C23 C24 C28 120.8(2) . . ?
C26 C25 C24 124.3(3) . . ?
C26 C25 H25 117.9 . . ?
C24 C25 H25 117.9 . . ?
C25 C26 C27 117.2(2) . . ?
C25 C26 C32 123.6(3) . . ?
C27 C26 C32 119.3(2) . . ?
C22 C27 C26 120.4(2) . . ?
C22 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C24 C28 C31 112.0(2) . . ?
C24 C28 C29 110.4(2) . . ?
C31 C28 C29 107.2(2) . . ?
C24 C28 C30 109.9(2) . . ?
C31 C28 C30 107.2(2) . . ?
C29 C28 C30 110.0(2) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C34 C32 C33 108.4(2) . . ?
C34 C32 C35 109.0(3) . . ?
C33 C32 C35 108.7(3) . . ?
C34 C32 C26 109.2(2) . . ?
C33 C32 C26 111.6(2) . . ?
C35 C32 C26 109.9(2) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N3 C36 N4 105.5(2) . . ?
N3 C36 Zr2 124.56(17) . . ?
N4 C36 Zr2 124.25(17) . . ?
C38 C37 C42 122.4(2) . . ?
C38 C37 N3 119.0(2) . . ?
C42 C37 N3 118.6(2) . . ?
C37 C38 C39 120.7(2) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
C40 C39 C38 116.9(2) . . ?
C40 C39 C43 123.3(2) . . ?
C38 C39 C43 119.8(2) . . ?
C39 C40 C41 124.3(2) . . ?
C39 C40 H40 117.8 . . ?
C41 C40 H40 117.8 . . ?
C40 C41 C42 118.1(2) . . ?
C40 C41 C47 121.4(2) . . ?
C42 C41 C47 120.4(2) . . ?
O5 C42 C37 120.3(2) . . ?
O5 C42 C41 122.2(2) . . ?
C37 C42 C41 117.5(2) . . ?
C46 C43 C45 108.5(2) . . ?
C46 C43 C44 108.8(2) . . ?
C45 C43 C44 108.1(2) . . ?
C46 C43 C39 109.9(2) . . ?
C45 C43 C39 112.1(2) . . ?
C44 C43 C39 109.3(2) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C50 C47 C49 108.3(2) . . ?
C50 C47 C48 106.9(2) . . ?
C49 C47 C48 108.9(2) . . ?
C50 C47 C41 111.5(2) . . ?
C49 C47 C41 110.3(2) . . ?
C48 C47 C41 110.9(2) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C56 121.1(2) . . ?
C52 C51 N3 133.0(2) . . ?
C56 C51 N3 105.7(2) . . ?
C53 C52 C51 117.6(2) . . ?
C53 C52 H52 121.2 . . ?
C51 C52 H52 121.2 . . ?
C52 C53 C54 121.2(2) . . ?
C52 C53 H53 119.4 . . ?
C54 C53 H53 119.4 . . ?
C55 C54 C53 121.8(3) . . ?
C55 C54 H54 119.1 . . ?
C53 C54 H54 119.1 . . ?
C54 C55 C56 116.8(2) . . ?
C54 C55 H55 121.6 . . ?
C56 C55 H55 121.6 . . ?
C55 C56 C51 121.6(2) . . ?
C55 C56 N4 132.2(2) . . ?
C51 C56 N4 106.1(2) . . ?
C62 C57 C58 122.2(2) . . ?
C62 C57 N4 119.0(2) . . ?
C58 C57 N4 118.8(2) . . ?
O6 C58 C57 120.4(2) . . ?
O6 C58 C59 121.8(2) . . ?
C57 C58 C59 117.8(2) . . ?
C60 C59 C58 118.2(2) . . ?
C60 C59 C63 121.0(2) . . ?
C58 C59 C63 120.9(2) . . ?
C61 C60 C59 124.2(2) . . ?
C61 C60 H60 117.9 . . ?
C59 C60 H60 117.9 . . ?
C60 C61 C62 117.0(2) . . ?
C60 C61 C67 123.3(2) . . ?
C62 C61 C67 119.7(2) . . ?
C57 C62 C61 120.6(2) . . ?
C57 C62 H62 119.7 . . ?
C61 C62 H62 119.7 . . ?
C66 C63 C65 107.7(2) . . ?
C66 C63 C59 111.8(2) . . ?
C65 C63 C59 110.0(2) . . ?
C66 C63 C64 107.3(2) . . ?
C65 C63 C64 109.6(2) . . ?
C59 C63 C64 110.3(2) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C69 C67 C70 109.1(2) . . ?
C69 C67 C68 108.1(2) . . ?
C70 C67 C68 108.1(2) . . ?
C69 C67 C61 109.5(2) . . ?
C70 C67 C61 109.9(2) . . ?
C68 C67 C61 112.1(2) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N5 C71 N6 105.6(2) . . ?
N5 C71 Zr3 123.78(17) . . ?
N6 C71 Zr3 124.64(18) . . ?
C77 C72 C73 122.7(2) . . ?
C77 C72 N5 118.7(2) . . ?
C73 C72 N5 118.6(2) . . ?
O9 C73 C72 120.6(2) . . ?
O9 C73 C74 121.7(2) . . ?
C72 C73 C74 117.6(2) . . ?
C75 C74 C73 118.0(2) . . ?
C75 C74 C78 121.3(2) . . ?
C73 C74 C78 120.7(2) . . ?
C74 C75 C76 124.0(2) . . ?
C74 C75 H75 118.0 . . ?
C76 C75 H75 118.0 . . ?
C77 C76 C75 117.2(2) . . ?
C77 C76 C82 121.7(2) . . ?
C75 C76 C82 120.9(2) . . ?
C76 C77 C72 120.4(2) . . ?
C76 C77 H77 119.8 . . ?
C72 C77 H77 119.8 . . ?
C79 C78 C81 107.7(2) . . ?
C79 C78 C80 107.3(2) . . ?
C81 C78 C80 109.6(2) . . ?
C79 C78 C74 111.7(2) . . ?
C81 C78 C74 109.4(2) . . ?
C80 C78 C74 111.1(2) . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C78 C81 H81A 109.5 . . ?
C78 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C78 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C85 C82 C84 109.6(3) . . ?
C85 C82 C83 107.6(3) . . ?
C84 C82 C83 108.6(3) . . ?
C85 C82 C76 111.7(2) . . ?
C84 C82 C76 107.4(2) . . ?
C83 C82 C76 112.0(2) . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C82 C85 H85A 109.5 . . ?
C82 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C82 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C91 C86 C87 121.9(2) . . ?
C91 C86 N5 105.7(2) . . ?
C87 C86 N5 132.3(3) . . ?
C88 C87 C86 116.8(3) . . ?
C88 C87 H87 121.6 . . ?
C86 C87 H87 121.6 . . ?
C87 C88 C89 121.5(3) . . ?
C87 C88 H88 119.2 . . ?
C89 C88 H88 119.2 . . ?
C90 C89 C88 121.8(3) . . ?
C90 C89 H89 119.1 . . ?
C88 C89 H89 119.1 . . ?
C89 C90 C91 117.1(3) . . ?
C89 C90 H90 121.5 . . ?
C91 C90 H90 121.5 . . ?
C86 C91 N6 106.1(2) . . ?
C86 C91 C90 120.8(2) . . ?
N6 C91 C90 132.9(3) . . ?
C97 C92 C93 122.5(2) . . ?
C97 C92 N6 119.6(2) . . ?
C93 C92 N6 117.9(2) . . ?
O10 C93 C92 120.0(2) . . ?
O10 C93 C94 122.2(2) . . ?
C92 C93 C94 117.7(2) . . ?
C95 C94 C93 117.9(2) . . ?
C95 C94 C98 121.1(2) . . ?
C93 C94 C98 120.9(2) . . ?
C96 C95 C94 124.2(3) . . ?
C96 C95 H95 117.9 . . ?
C94 C95 H95 117.9 . . ?
C97 C96 C95 116.9(2) . . ?
C97 C96 C102 120.5(2) . . ?
C95 C96 C102 122.5(2) . . ?
C92 C97 C96 120.6(2) . . ?
C92 C97 H97 119.7 . . ?
C96 C97 H97 119.7 . . ?
C100 C98 C94 112.6(2) . . ?
C100 C98 C99 107.2(2) . . ?
C94 C98 C99 110.6(2) . . ?
C100 C98 C101 107.7(2) . . ?
C94 C98 C101 109.4(2) . . ?
C99 C98 C101 109.2(2) . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C98 C100 H10D 109.5 . . ?
C98 C100 H10E 109.5 . . ?
H10D C100 H10E 109.5 . . ?
C98 C100 H10F 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
C98 C101 H10G 109.5 . . ?
C98 C101 H10H 109.5 . . ?
H10G C101 H10H 109.5 . . ?
C98 C101 H10I 109.5 . . ?
H10G C101 H10I 109.5 . . ?
H10H C101 H10I 109.5 . . ?
C103 C102 C105 110.6(3) . . ?
C14A C102 C13A 113.0(7) . . ?
C14A C102 C96 112.2(6) . . ?
C103 C102 C96 110.0(2) . . ?
C105 C102 C96 109.5(2) . . ?
C13A C102 C96 109.0(6) . . ?
C103 C102 C104 107.7(3) . . ?
C105 C102 C104 106.9(3) . . ?
C96 C102 C104 112.1(3) . . ?
C14A C102 C15A 107.0(7) . . ?
C13A C102 C15A 104.5(7) . . ?
C96 C102 C15A 110.8(5) . . ?
C102 C103 H10J 109.5 . . ?
C102 C103 H10K 109.5 . . ?
H10J C103 H10K 109.5 . . ?
C102 C103 H10L 109.5 . . ?
H10J C103 H10L 109.5 . . ?
H10K C103 H10L 109.5 . . ?
C102 C104 H10M 109.5 . . ?
C102 C104 H10N 109.5 . . ?
H10M C104 H10N 109.5 . . ?
C102 C104 H10O 109.5 . . ?
H10M C104 H10O 109.5 . . ?
H10N C104 H10O 109.5 . . ?
C102 C105 H10P 109.5 . . ?
C102 C105 H10Q 109.5 . . ?
H10P C105 H10Q 109.5 . . ?
C102 C105 H10R 109.5 . . ?
H10P C105 H10R 109.5 . . ?
H10Q C105 H10R 109.5 . . ?
C102 C13A H13D 109.5 . . ?
C102 C13A H13E 109.5 . . ?
H13D C13A H13E 109.5 . . ?
C102 C13A H13F 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C102 C14A H14G 109.5 . . ?
C102 C14A H14H 109.5 . . ?
H14G C14A H14H 109.5 . . ?
C102 C14A H14I 109.5 . . ?
H14G C14A H14I 109.5 . . ?
H14H C14A H14I 109.5 . . ?
C102 C15A H15D 109.5 . . ?
C102 C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C102 C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
O4 C106 C108 109.9(2) . . ?
O4 C106 C107 109.4(2) . . ?
C108 C106 C107 111.4(3) . . ?
O4 C106 H106 108.7 . . ?
C108 C106 H106 108.7 . . ?
C107 C106 H106 108.7 . . ?
C106 C107 H10S 109.5 . . ?
C106 C107 H10U 109.5 . . ?
H10S C107 H10U 109.5 . . ?
C106 C107 H10V 109.5 . . ?
H10S C107 H10V 109.5 . . ?
H10U C107 H10V 109.5 . . ?
C106 C108 H10W 109.5 . . ?
C106 C108 H10X 109.5 . . ?
H10W C108 H10X 109.5 . . ?
C106 C108 H10Y 109.5 . . ?
H10W C108 H10Y 109.5 . . ?
H10X C108 H10Y 109.5 . . ?
O8 C109 C111 109.7(2) . . ?
O8 C109 C110 109.8(2) . . ?
C111 C109 C110 111.1(2) . . ?
O8 C109 H109 108.7 . . ?
C111 C109 H109 108.7 . . ?
C110 C109 H109 108.7 . . ?
C109 C110 H11D 109.5 . . ?
C109 C110 H11E 109.5 . . ?
H11D C110 H11E 109.5 . . ?
C109 C110 H11F 109.5 . . ?
H11D C110 H11F 109.5 . . ?
H11E C110 H11F 109.5 . . ?
C109 C111 H11G 109.5 . . ?
C109 C111 H11H 109.5 . . ?
H11G C111 H11H 109.5 . . ?
C109 C111 H11I 109.5 . . ?
H11G C111 H11I 109.5 . . ?
H11H C111 H11I 109.5 . . ?
O12 C112 C114 109.6(2) . . ?
O12 C112 C113 109.6(2) . . ?
C114 C112 C113 112.4(2) . . ?
O12 C112 H112 108.4 . . ?
C114 C112 H112 108.4 . . ?
C113 C112 H112 108.4 . . ?
C112 C113 H11J 109.5 . . ?
C112 C113 H11K 109.5 . . ?
H11J C113 H11K 109.5 . . ?
C112 C113 H11L 109.5 . . ?
H11J C113 H11L 109.5 . . ?
H11K C113 H11L 109.5 . . ?
C112 C114 H11N 109.5 . . ?
C112 C114 H11M 109.5 . . ?
H11N C114 H11M 109.5 . . ?
C112 C114 H11P 109.5 . . ?
H11N C114 H11P 109.5 . . ?
H11M C114 H11P 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
C16 N1 C1 N2 -1.4(3) . . . . ?
C2 N1 C1 N2 -178.0(2) . . . . ?
C16 N1 C1 Zr1 153.98(19) . . . . ?
C2 N1 C1 Zr1 -22.6(3) . . . . ?
N1 C1 N2 C21 1.1(3) . . . . ?
Zr1 C1 N2 C21 -154.06(18) . . . . ?
N1 C1 N2 C22 174.9(2) . . . . ?
Zr1 C1 N2 C22 19.8(3) . . . . ?
C1 N1 C2 C7 39.6(4) . . . . ?
C16 N1 C2 C7 -136.5(3) . . . . ?
C1 N1 C2 C3 -140.8(3) . . . . ?
C16 N1 C2 C3 43.2(4) . . . . ?
C6T C1T C2T C3T -0.2(5) . . . . ?
C7T C1T C2T C3T 179.3(3) . . . . ?
C7 C2 C3 C4 2.5(4) . . . . ?
N1 C2 C3 C4 -177.2(2) . . . . ?
C1T C2T C3T C4T 0.9(5) . . . . ?
C2 C3 C4 C5 0.0(4) . . . . ?
C2 C3 C4 C8 178.9(2) . . . . ?
C2T C3T C4T C5T -0.6(6) . . . . ?
C3 C4 C5 C6 -1.9(4) . . . . ?
C8 C4 C5 C6 179.3(2) . . . . ?
C3T C4T C5T C6T -0.4(6) . . . . ?
C4 C5 C6 C7 1.2(4) . . . . ?
C4 C5 C6 C12 -178.6(2) . . . . ?
C2T C1T C6T C5T -0.8(5) . . . . ?
C7T C1T C6T C5T 179.7(3) . . . . ?
C4T C5T C6T C1T 1.1(6) . . . . ?
Zr1 O1 C7 C2 -54.4(3) . . . . ?
Zr1 O1 C7 C6 124.2(2) . . . . ?
C3 C2 C7 O1 175.5(2) . . . . ?
N1 C2 C7 O1 -4.9(4) . . . . ?
C3 C2 C7 C6 -3.1(4) . . . . ?
N1 C2 C7 C6 176.5(2) . . . . ?
C5 C6 C7 O1 -177.3(2) . . . . ?
C12 C6 C7 O1 2.5(4) . . . . ?
C5 C6 C7 C2 1.3(4) . . . . ?
C12 C6 C7 C2 -178.9(2) . . . . ?
C3 C4 C8 C10 -107.2(3) . . . . ?
C5 C4 C8 C10 71.6(3) . . . . ?
C3 C4 C8 C11 131.8(3) . . . . ?
C5 C4 C8 C11 -49.4(3) . . . . ?
C3 C4 C8 C9 12.1(4) . . . . ?
C5 C4 C8 C9 -169.1(2) . . . . ?
C13T C8T C9T C10T 0.1(6) . . . . ?
C14T C8T C9T C10T 177.6(4) . . . . ?
C8T C9T C10T C11T 0.8(6) . . . . ?
C9T C10T C11T C12T -1.3(7) . . . . ?
C5 C6 C12 C15 -121.7(3) . . . . ?
C7 C6 C12 C15 58.5(3) . . . . ?
C5 C6 C12 C13 -1.6(4) . . . . ?
C7 C6 C12 C13 178.6(3) . . . . ?
C5 C6 C12 C14 117.7(3) . . . . ?
C7 C6 C12 C14 -62.1(3) . . . . ?
C10T C11T C12T C13T 0.9(6) . . . . ?
C9T C8T C13T C12T -0.5(7) . . . . ?
C14T C8T C13T C12T -177.8(4) . . . . ?
C11T C12T C13T C8T 0.0(7) . . . . ?
C1 N1 C16 C21 1.2(3) . . . . ?
C2 N1 C16 C21 177.6(2) . . . . ?
C1 N1 C16 C17 -173.2(3) . . . . ?
C2 N1 C16 C17 3.2(5) . . . . ?
C20T C15T C16T C17T -0.6(4) . . . . ?
C21T C15T C16T C17T 178.4(3) . . . . ?
C21 C16 C17 C18 1.9(5) . . . . ?
N1 C16 C17 C18 175.6(3) . . . . ?
C15T C16T C17T C18T -0.3(5) . . . . ?
C16 C17 C18 C19 -0.1(5) . . . . ?
C16T C17T C18T C19T 0.7(5) . . . . ?
C17 C18 C19 C20 -1.9(5) . . . . ?
C17T C18T C19T C20T -0.2(5) . . . . ?
C18 C19 C20 C21 2.1(4) . . . . ?
C18T C19T C20T C15T -0.6(5) . . . . ?
C16T C15T C20T C19T 1.0(4) . . . . ?
C21T C15T C20T C19T -178.0(3) . . . . ?
C17 C16 C21 C20 -1.7(4) . . . . ?
N1 C16 C21 C20 -176.9(2) . . . . ?
C17 C16 C21 N2 174.6(3) . . . . ?
N1 C16 C21 N2 -0.5(3) . . . . ?
C19 C20 C21 C16 -0.3(4) . . . . ?
C19 C20 C21 N2 -175.6(3) . . . . ?
C1 N2 C21 C16 -0.3(3) . . . . ?
C22 N2 C21 C16 -174.0(2) . . . . ?
C1 N2 C21 C20 175.4(3) . . . . ?
C22 N2 C21 C20 1.8(5) . . . . ?
C1 N2 C22 C27 143.6(3) . . . . ?
C21 N2 C22 C27 -43.5(4) . . . . ?
C1 N2 C22 C23 -37.7(4) . . . . ?
C21 N2 C22 C23 135.3(3) . . . . ?
Zr1 O2 C23 C22 53.9(3) . . . . ?
Zr1 O2 C23 C24 -125.5(2) . . . . ?
C27 C22 C23 O2 -176.1(2) . . . . ?
N2 C22 C23 O2 5.2(4) . . . . ?
C27 C22 C23 C24 3.3(4) . . . . ?
N2 C22 C23 C24 -175.4(2) . . . . ?
O2 C23 C24 C25 178.1(2) . . . . ?
C22 C23 C24 C25 -1.3(4) . . . . ?
O2 C23 C24 C28 -2.4(4) . . . . ?
C22 C23 C24 C28 178.1(2) . . . . ?
C23 C24 C25 C26 -0.4(4) . . . . ?
C28 C24 C25 C26 -179.9(2) . . . . ?
C24 C25 C26 C27 0.3(4) . . . . ?
C24 C25 C26 C32 179.2(2) . . . . ?
C23 C22 C27 C26 -3.5(4) . . . . ?
N2 C22 C27 C26 175.2(2) . . . . ?
C25 C26 C27 C22 1.7(4) . . . . ?
C32 C26 C27 C22 -177.3(2) . . . . ?
C25 C24 C28 C31 3.5(4) . . . . ?
C23 C24 C28 C31 -175.9(2) . . . . ?
C25 C24 C28 C29 122.9(3) . . . . ?
C23 C24 C28 C29 -56.5(3) . . . . ?
C25 C24 C28 C30 -115.6(3) . . . . ?
C23 C24 C28 C30 65.0(3) . . . . ?
C25 C26 C32 C34 -125.6(3) . . . . ?
C27 C26 C32 C34 53.3(3) . . . . ?
C25 C26 C32 C33 -5.9(4) . . . . ?
C27 C26 C32 C33 173.0(2) . . . . ?
C25 C26 C32 C35 114.8(3) . . . . ?
C27 C26 C32 C35 -66.3(3) . . . . ?
C51 N3 C36 N4 0.8(3) . . . . ?
C37 N3 C36 N4 175.6(2) . . . . ?
C51 N3 C36 Zr2 -153.34(17) . . . . ?
C37 N3 C36 Zr2 21.5(3) . . . . ?
C56 N4 C36 N3 -1.3(3) . . . . ?
C57 N4 C36 N3 -175.3(2) . . . . ?
C56 N4 C36 Zr2 152.88(17) . . . . ?
C57 N4 C36 Zr2 -21.1(3) . . . . ?
C36 N3 C37 C38 143.2(2) . . . . ?
C51 N3 C37 C38 -42.7(3) . . . . ?
C36 N3 C37 C42 -38.1(3) . . . . ?
C51 N3 C37 C42 135.9(2) . . . . ?
C42 C37 C38 C39 -2.3(4) . . . . ?
N3 C37 C38 C39 176.2(2) . . . . ?
C37 C38 C39 C40 1.7(4) . . . . ?
C37 C38 C39 C43 -177.8(2) . . . . ?
C38 C39 C40 C41 -0.2(4) . . . . ?
C43 C39 C40 C41 179.3(2) . . . . ?
C39 C40 C41 C42 -0.8(4) . . . . ?
C39 C40 C41 C47 -179.9(2) . . . . ?
Zr2 O5 C42 C37 57.0(3) . . . . ?
Zr2 O5 C42 C41 -122.5(2) . . . . ?
C38 C37 C42 O5 -178.3(2) . . . . ?
N3 C37 C42 O5 3.1(3) . . . . ?
C38 C37 C42 C41 1.2(4) . . . . ?
N3 C37 C42 C41 -177.3(2) . . . . ?
C40 C41 C42 O5 179.8(2) . . . . ?
C47 C41 C42 O5 -1.1(4) . . . . ?
C40 C41 C42 C37 0.3(4) . . . . ?
C47 C41 C42 C37 179.4(2) . . . . ?
C40 C39 C43 C46 116.0(3) . . . . ?
C38 C39 C43 C46 -64.5(3) . . . . ?
C40 C39 C43 C45 -4.8(4) . . . . ?
C38 C39 C43 C45 174.7(2) . . . . ?
C40 C39 C43 C44 -124.7(3) . . . . ?
C38 C39 C43 C44 54.8(3) . . . . ?
C40 C41 C47 C50 -1.7(4) . . . . ?
C42 C41 C47 C50 179.2(2) . . . . ?
C40 C41 C47 C49 118.6(3) . . . . ?
C42 C41 C47 C49 -60.5(3) . . . . ?
C40 C41 C47 C48 -120.7(3) . . . . ?
C42 C41 C47 C48 60.2(3) . . . . ?
C36 N3 C51 C52 174.6(3) . . . . ?
C37 N3 C51 C52 0.0(4) . . . . ?
C36 N3 C51 C56 0.1(3) . . . . ?
C37 N3 C51 C56 -174.6(2) . . . . ?
C56 C51 C52 C53 -0.6(4) . . . . ?
N3 C51 C52 C53 -174.5(3) . . . . ?
C51 C52 C53 C54 1.4(4) . . . . ?
C52 C53 C54 C55 -0.8(4) . . . . ?
C53 C54 C55 C56 -0.6(4) . . . . ?
C54 C55 C56 C51 1.5(4) . . . . ?
C54 C55 C56 N4 175.4(3) . . . . ?
C52 C51 C56 C55 -0.9(4) . . . . ?
N3 C51 C56 C55 174.5(2) . . . . ?
C52 C51 C56 N4 -176.2(2) . . . . ?
N3 C51 C56 N4 -0.9(3) . . . . ?
C36 N4 C56 C55 -173.2(3) . . . . ?
C57 N4 C56 C55 0.7(4) . . . . ?
C36 N4 C56 C51 1.4(3) . . . . ?
C57 N4 C56 C51 175.3(2) . . . . ?
C36 N4 C57 C62 -144.4(2) . . . . ?
C56 N4 C57 C62 42.4(4) . . . . ?
C36 N4 C57 C58 37.4(3) . . . . ?
C56 N4 C57 C58 -135.7(2) . . . . ?
Zr2 O6 C58 C57 -53.7(3) . . . . ?
Zr2 O6 C58 C59 125.4(2) . . . . ?
C62 C57 C58 O6 177.6(2) . . . . ?
N4 C57 C58 O6 -4.4(3) . . . . ?
C62 C57 C58 C59 -1.6(4) . . . . ?
N4 C57 C58 C59 176.5(2) . . . . ?
O6 C58 C59 C60 -179.8(2) . . . . ?
C57 C58 C59 C60 -0.7(3) . . . . ?
O6 C58 C59 C63 0.8(4) . . . . ?
C57 C58 C59 C63 180.0(2) . . . . ?
C58 C59 C60 C61 1.7(4) . . . . ?
C63 C59 C60 C61 -178.9(2) . . . . ?
C59 C60 C61 C62 -0.5(4) . . . . ?
C59 C60 C61 C67 -180.0(2) . . . . ?
C58 C57 C62 C61 2.8(4) . . . . ?
N4 C57 C62 C61 -175.2(2) . . . . ?
C60 C61 C62 C57 -1.7(4) . . . . ?
C67 C61 C62 C57 177.7(2) . . . . ?
C60 C59 C63 C66 -0.9(3) . . . . ?
C58 C59 C63 C66 178.4(2) . . . . ?
C60 C59 C63 C65 -120.6(3) . . . . ?
C58 C59 C63 C65 58.8(3) . . . . ?
C60 C59 C63 C64 118.4(3) . . . . ?
C58 C59 C63 C64 -62.2(3) . . . . ?
C60 C61 C67 C69 123.7(3) . . . . ?
C62 C61 C67 C69 -55.7(3) . . . . ?
C60 C61 C67 C70 -116.4(3) . . . . ?
C62 C61 C67 C70 64.2(3) . . . . ?
C60 C61 C67 C68 3.8(4) . . . . ?
C62 C61 C67 C68 -175.6(2) . . . . ?
C86 N5 C71 N6 -1.7(3) . . . . ?
C72 N5 C71 N6 -178.5(2) . . . . ?
C86 N5 C71 Zr3 152.11(17) . . . . ?
C72 N5 C71 Zr3 -24.7(3) . . . . ?
C91 N6 C71 N5 1.6(3) . . . . ?
C92 N6 C71 N5 -179.5(2) . . . . ?
C91 N6 C71 Zr3 -151.92(18) . . . . ?
C92 N6 C71 Zr3 26.9(3) . . . . ?
C71 N5 C72 C77 -138.8(3) . . . . ?
C86 N5 C72 C77 44.8(4) . . . . ?
C71 N5 C72 C73 40.9(3) . . . . ?
C86 N5 C72 C73 -135.4(3) . . . . ?
Zr3 O9 C73 C72 -55.5(3) . . . . ?
Zr3 O9 C73 C74 124.1(2) . . . . ?
C77 C72 C73 O9 175.9(2) . . . . ?
N5 C72 C73 O9 -3.9(3) . . . . ?
C77 C72 C73 C74 -3.7(4) . . . . ?
N5 C72 C73 C74 176.5(2) . . . . ?
O9 C73 C74 C75 -178.0(2) . . . . ?
C72 C73 C74 C75 1.6(3) . . . . ?
O9 C73 C74 C78 3.0(4) . . . . ?
C72 C73 C74 C78 -177.4(2) . . . . ?
C73 C74 C75 C76 1.5(4) . . . . ?
C78 C74 C75 C76 -179.6(2) . . . . ?
C74 C75 C76 C77 -2.4(4) . . . . ?
C74 C75 C76 C82 -179.3(2) . . . . ?
C75 C76 C77 C72 0.3(4) . . . . ?
C82 C76 C77 C72 177.1(2) . . . . ?
C73 C72 C77 C76 2.8(4) . . . . ?
N5 C72 C77 C76 -177.5(2) . . . . ?
C75 C74 C78 C79 0.0(3) . . . . ?
C73 C74 C78 C79 178.9(2) . . . . ?
C75 C74 C78 C81 -119.1(3) . . . . ?
C73 C74 C78 C81 59.8(3) . . . . ?
C75 C74 C78 C80 119.8(3) . . . . ?
C73 C74 C78 C80 -61.3(3) . . . . ?
C77 C76 C82 C85 139.0(3) . . . . ?
C75 C76 C82 C85 -44.3(3) . . . . ?
C77 C76 C82 C84 -100.8(3) . . . . ?
C75 C76 C82 C84 75.9(3) . . . . ?
C77 C76 C82 C83 18.3(4) . . . . ?
C75 C76 C82 C83 -165.0(3) . . . . ?
C71 N5 C86 C91 1.2(3) . . . . ?
C72 N5 C86 C91 177.9(2) . . . . ?
C71 N5 C86 C87 -175.0(3) . . . . ?
C72 N5 C86 C87 1.7(4) . . . . ?
C91 C86 C87 C88 0.7(4) . . . . ?
N5 C86 C87 C88 176.4(3) . . . . ?
C86 C87 C88 C89 -1.5(4) . . . . ?
C87 C88 C89 C90 1.1(4) . . . . ?
C88 C89 C90 C91 0.2(4) . . . . ?
C87 C86 C91 N6 176.5(2) . . . . ?
N5 C86 C91 N6 -0.2(3) . . . . ?
C87 C86 C91 C90 0.5(4) . . . . ?
N5 C86 C91 C90 -176.2(2) . . . . ?
C71 N6 C91 C86 -0.9(3) . . . . ?
C92 N6 C91 C86 -179.7(2) . . . . ?
C71 N6 C91 C90 174.4(3) . . . . ?
C92 N6 C91 C90 -4.4(5) . . . . ?
C89 C90 C91 C86 -0.9(4) . . . . ?
C89 C90 C91 N6 -175.7(3) . . . . ?
C71 N6 C92 C97 136.9(3) . . . . ?
C91 N6 C92 C97 -44.4(4) . . . . ?
C71 N6 C92 C93 -41.5(3) . . . . ?
C91 N6 C92 C93 137.2(3) . . . . ?
Zr3 O10 C93 C92 58.4(3) . . . . ?
Zr3 O10 C93 C94 -120.7(2) . . . . ?
C97 C92 C93 O10 -175.6(2) . . . . ?
N6 C92 C93 O10 2.8(3) . . . . ?
C97 C92 C93 C94 3.6(4) . . . . ?
N6 C92 C93 C94 -178.0(2) . . . . ?
O10 C93 C94 C95 176.4(2) . . . . ?
C92 C93 C94 C95 -2.8(4) . . . . ?
O10 C93 C94 C98 -4.9(4) . . . . ?
C92 C93 C94 C98 176.0(2) . . . . ?
C93 C94 C95 C96 0.1(4) . . . . ?
C98 C94 C95 C96 -178.7(2) . . . . ?
C94 C95 C96 C97 1.9(4) . . . . ?
C94 C95 C96 C102 -177.6(2) . . . . ?
C93 C92 C97 C96 -1.6(4) . . . . ?
N6 C92 C97 C96 -180.0(2) . . . . ?
C95 C96 C97 C92 -1.1(4) . . . . ?
C102 C96 C97 C92 178.4(2) . . . . ?
C95 C94 C98 C100 0.4(3) . . . . ?
C93 C94 C98 C100 -178.3(2) . . . . ?
C95 C94 C98 C99 -119.5(3) . . . . ?
C93 C94 C98 C99 61.8(3) . . . . ?
C95 C94 C98 C101 120.2(3) . . . . ?
C93 C94 C98 C101 -58.6(3) . . . . ?
C97 C96 C102 C14A 119.7(6) . . . . ?
C95 C96 C102 C14A -60.8(7) . . . . ?
C97 C96 C102 C103 -62.5(3) . . . . ?
C95 C96 C102 C103 117.0(3) . . . . ?
C97 C96 C102 C105 59.2(4) . . . . ?
C95 C96 C102 C105 -121.3(3) . . . . ?
C97 C96 C102 C13A -114.4(6) . . . . ?
C95 C96 C102 C13A 65.1(6) . . . . ?
C97 C96 C102 C104 177.7(3) . . . . ?
C95 C96 C102 C104 -2.8(4) . . . . ?
C97 C96 C102 C15A 0.1(6) . . . . ?
C95 C96 C102 C15A 179.7(6) . . . . ?
Zr1 O4 C106 C107 55.8(11) . . . . ?
Zr2 O8 C109 C111 -155.2(7) . . . . ?
Zr2 O8 C109 C110 -32.8(9) . . . . ?
Zr3 O12 C112 C114 146.8(5) . . . . ?
Zr3 O12 C112 C113 -89.4(6) . . . . ?

_refine_diff_density_max         1.329
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.082


_chemical_properties_physical    ', Air-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Complex5
_database_code_depnum_ccdc_archive 'CCDC 1533165'
_audit_update_record             
;
2017-02-16 deposited with the CCDC.
2017-05-22 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT410_Complex5            
;
PROBLEM: Short Intra H...H Contact  H55    ..  H62A    ..       1.75 Ang.  
RESPONSE: This borderline H---H 'contact' stems from a rotationally 
disordered methyl group in a disordered part of the complex, a 6-membered 
ring system C57-C62, adjacent to an ordered 6-membered ring C51-C56.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C70 H88 N4 O4 Zr'
_chemical_formula_sum            'C70 H88 N4 O4 Zr'
_chemical_formula_weight         1140.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.231(3)
_cell_length_b                   15.917(3)
_cell_length_c                   16.457(3)
_cell_angle_alpha                96.633(2)
_cell_angle_beta                 102.016(2)
_cell_angle_gamma                94.047(2)
_cell_volume                     3857.4(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    9545
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      27.09

_exptl_crystal_description       'flat prism'
_exptl_crystal_colour            'opaque colurless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.982
_exptl_crystal_F_000             1216
_exptl_transmission_factor_min   0.5552
_exptl_transmission_factor_max   0.8620
_exptl_crystal_size_max          0.369
_exptl_crystal_size_mid          0.314
_exptl_crystal_size_min          0.072
_exptl_absorpt_coefficient_mu    0.183
_shelx_estimated_absorpt_T_min   0.935
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS-2012/1, Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Bruker TXS Rotating anode'
_diffrn_measurement_device_type  'Bruker APEX-II Pt135 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44806
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.692
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13637
_reflns_number_gt                12785
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker AXS APEX2 2013.4-1'
_computing_cell_refinement       'Bruker AXS SAINT V8.30C, 2013'
_computing_data_reduction        'Bruker AXS SAINT V7.68A, 2013'
_computing_structure_solution    
;
SHELXT 2014/4, G.M. Sheldrick, Acta Cryst. (2015). A71, 3-8
;
_computing_structure_refinement  
;
SHELXL-2014/7 
G.M. Sheldrick (2015) "Crystal structure refinement with
SHELXL", Acta Cryst., C71, 3-8 (Open Access)
;
_computing_molecular_graphics    
;
Mercury CSD 3.8 (Build RC2) Mercury CSD 2.0 - New Features for 
the Visualization and Investigation of Crystal Structures 
C. F. Macrae, I. J. Bruno, J. A. Chisholm, P. R. Edgington, 
P. McCabe, E. Pidcock, L. Rodriguez-Monge, R. Taylor, 
J. van de Streek and P. A. Wood, 
J. Appl. Cryst., 41, 466-470, 2008 
;
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+17.7508P] 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         13637
_refine_ls_number_parameters     831
_refine_ls_number_restraints     938
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0733
_refine_ls_wR_factor_ref         0.1844
_refine_ls_wR_factor_gt          0.1829
_refine_ls_goodness_of_fit_ref   1.221
_refine_ls_restrained_S_all      1.182
_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 0.79004(3) 0.21527(2) 0.74441(2) 0.01493(12) Uani 1 1 d . . . . .
O1 O 0.8275(2) 0.11064(17) 0.79710(17) 0.0199(6) Uani 1 1 d . . . . .
N1 N 0.8765(2) 0.2195(2) 0.9476(2) 0.0188(7) Uani 1 1 d . . . . .
C1 C 0.8281(3) 0.2642(3) 0.8916(3) 0.0188(8) Uani 1 1 d . . . . .
O2 O 0.7897(2) 0.34286(18) 0.75293(18) 0.0205(6) Uani 1 1 d . . . . .
N2 N 0.8479(2) 0.3474(2) 0.9250(2) 0.0210(7) Uani 1 1 d . . . . .
C2 C 0.8580(3) 0.1286(3) 0.9454(3) 0.0182(8) Uani 1 1 d . . . . .
O3 O 0.89586(19) 0.21809(18) 0.68802(17) 0.0203(6) Uani 1 1 d . . . . .
N3 N 0.7703(2) 0.1760(2) 0.5372(2) 0.0197(7) Uani 1 1 d . . . . .
C3 C 0.8308(3) 0.0778(3) 0.8679(3) 0.0184(8) Uani 1 1 d . . . . .
O4 O 0.65916(19) 0.18072(19) 0.73859(18) 0.0221(6) Uani 1 1 d . . . . .
N4 N 0.6381(2) 0.1533(3) 0.5652(2) 0.0250(8) Uani 1 1 d . . . . .
C4 C 0.8069(3) -0.0104(3) 0.8691(3) 0.0236(9) Uani 1 1 d . . . . .
C5 C 0.8139(3) -0.0395(3) 0.9463(3) 0.0266(10) Uani 1 1 d . . . . .
H5 H 0.799930 -0.098517 0.946722 0.032 Uiso 1 1 calc R U . . .
C6 C 0.8401(3) 0.0121(3) 1.0228(3) 0.0252(9) Uani 1 1 d . . . . .
C7 C 0.8604(3) 0.0975(3) 1.0211(3) 0.0212(9) Uani 1 1 d . . . . .
H7 H 0.876209 0.135380 1.072012 0.025 Uiso 1 1 calc R U . . .
C8 C 0.7725(3) -0.0703(3) 0.7860(3) 0.0289(10) Uani 1 1 d . . . . .
C9 C 0.7511(4) -0.1618(3) 0.8019(4) 0.0425(13) Uani 1 1 d . . . . .
H9A H 0.729947 -0.198382 0.748175 0.064 Uiso 1 1 calc R U . . .
H9B H 0.703939 -0.163338 0.834341 0.064 Uiso 1 1 calc R U . . .
H9C H 0.805569 -0.182201 0.833375 0.064 Uiso 1 1 calc R U . . .
C10 C 0.6841(3) -0.0411(3) 0.7377(3) 0.0302(10) Uani 1 1 d . . . . .
H10A H 0.660164 -0.081063 0.686656 0.045 Uiso 1 1 calc R U . . .
H10B H 0.696241 0.015727 0.722725 0.045 Uiso 1 1 calc R U . . .
H10C H 0.639781 -0.039429 0.773245 0.045 Uiso 1 1 calc R U . . .
C11 C 0.8441(4) -0.0720(3) 0.7341(3) 0.0375(12) Uani 1 1 d . . . . .
H11A H 0.824103 -0.114652 0.684482 0.056 Uiso 1 1 calc R U . . .
H11B H 0.900668 -0.086365 0.767827 0.056 Uiso 1 1 calc R U . . .
H11C H 0.853819 -0.015917 0.716487 0.056 Uiso 1 1 calc R U . . .
C12 C 0.8486(3) -0.0256(3) 1.1053(3) 0.0325(11) Uani 1 1 d . . . . .
C13 C 0.8644(4) 0.0422(4) 1.1815(3) 0.0422(13) Uani 1 1 d . . . . .
H13A H 0.860278 0.015187 1.231364 0.063 Uiso 1 1 calc R U . . .
H13B H 0.818657 0.082449 1.172659 0.063 Uiso 1 1 calc R U . . .
H13C H 0.924504 0.072479 1.189555 0.063 Uiso 1 1 calc R U . . .
C14 C 0.9289(4) -0.0794(4) 1.1136(4) 0.0490(15) Uani 1 1 d . . . . .
H14A H 0.938049 -0.101792 1.167476 0.073 Uiso 1 1 calc R U . . .
H14B H 0.983249 -0.043960 1.110964 0.073 Uiso 1 1 calc R U . . .
H14C H 0.916638 -0.126646 1.067832 0.073 Uiso 1 1 calc R U . . .
C15 C 0.7621(4) -0.0803(4) 1.1055(4) 0.0463(14) Uani 1 1 d . . . . .
H15A H 0.769874 -0.106553 1.157257 0.069 Uiso 1 1 calc R U . . .
H15B H 0.749112 -0.124826 1.057090 0.069 Uiso 1 1 calc R U . . .
H15C H 0.711945 -0.044671 1.102361 0.069 Uiso 1 1 calc R U . . .
C16 C 0.9327(3) 0.2732(3) 1.0140(3) 0.0207(9) Uani 1 1 d . . . . .
C17 C 1.0016(3) 0.2589(3) 1.0791(3) 0.0244(9) Uani 1 1 d . . . . .
H17 H 1.016123 0.203023 1.087563 0.029 Uiso 1 1 calc R U . . .
C18 C 1.0483(3) 0.3296(3) 1.1313(3) 0.0301(10) Uani 1 1 d . . . . .
H18 H 1.095686 0.321851 1.176633 0.036 Uiso 1 1 calc R U . . .
C19 C 1.0277(3) 0.4114(3) 1.1192(3) 0.0325(11) Uani 1 1 d . . . . .
H19 H 1.060925 0.458189 1.156671 0.039 Uiso 1 1 calc R U . . .
C20 C 0.9601(3) 0.4265(3) 1.0540(3) 0.0302(11) Uani 1 1 d . . . . .
H20 H 0.946287 0.482585 1.045853 0.036 Uiso 1 1 calc R U . . .
C21 C 0.9125(3) 0.3556(3) 1.0003(3) 0.0226(9) Uani 1 1 d . . . . .
C22 C 0.8009(3) 0.4148(3) 0.8899(3) 0.0218(9) Uani 1 1 d . . . . .
C23 C 0.7747(3) 0.4101(3) 0.8024(3) 0.0198(8) Uani 1 1 d . . . . .
C24 C 0.7313(3) 0.4779(3) 0.7689(3) 0.0253(9) Uani 1 1 d . . . . .
C25 C 0.7096(3) 0.5411(3) 0.8246(3) 0.0307(10) Uani 1 1 d . . . . .
H25 H 0.679199 0.586246 0.802266 0.037 Uiso 1 1 calc R U . . .
C26 C 0.7297(3) 0.5425(3) 0.9111(3) 0.0306(10) Uani 1 1 d D . . . .
C27 C 0.7764(3) 0.4777(3) 0.9428(3) 0.0268(10) Uani 1 1 d . . . . .
H27 H 0.791787 0.476839 1.001616 0.032 Uiso 1 1 calc R U . . .
C28 C 0.7058(3) 0.4787(3) 0.6733(3) 0.0291(10) Uani 1 1 d . . . . .
C29 C 0.7894(4) 0.4707(3) 0.6360(3) 0.0361(12) Uani 1 1 d . . . . .
H29A H 0.772961 0.473240 0.575529 0.054 Uiso 1 1 calc R U . . .
H29B H 0.813389 0.416368 0.645832 0.054 Uiso 1 1 calc R U . . .
H29C H 0.835418 0.517472 0.662665 0.054 Uiso 1 1 calc R U . . .
C30 C 0.6334(4) 0.4050(3) 0.6329(3) 0.0358(12) Uani 1 1 d . . . . .
H30A H 0.617091 0.406057 0.572183 0.054 Uiso 1 1 calc R U . . .
H30B H 0.579866 0.411239 0.656494 0.054 Uiso 1 1 calc R U . . .
H30C H 0.657119 0.350916 0.644188 0.054 Uiso 1 1 calc R U . . .
C31 C 0.6680(5) 0.5617(3) 0.6514(3) 0.0459(15) Uani 1 1 d . . . . .
H31A H 0.652421 0.560113 0.590398 0.069 Uiso 1 1 calc R U . . .
H31B H 0.713392 0.609526 0.675984 0.069 Uiso 1 1 calc R U . . .
H31C H 0.613812 0.568564 0.673982 0.069 Uiso 1 1 calc R U . . .
C32 C 0.7116(8) 0.6176(6) 0.9720(7) 0.0306(19) Uani 0.434(15) 1 d D . P A 1
C33 C 0.6399(10) 0.6686(14) 0.9296(12) 0.043(4) Uani 0.434(15) 1 d D . P A 1
H33A H 0.660492 0.693807 0.884389 0.064 Uiso 0.434(15) 1 calc R U P A 1
H33B H 0.584183 0.631352 0.906208 0.064 Uiso 0.434(15) 1 calc R U P A 1
H33C H 0.628449 0.713908 0.970646 0.064 Uiso 0.434(15) 1 calc R U P A 1
C34 C 0.7962(8) 0.6769(9) 1.0094(10) 0.056(4) Uani 0.434(15) 1 d D . P A 1
H34A H 0.817369 0.702384 0.964655 0.085 Uiso 0.434(15) 1 calc R U P A 1
H34B H 0.782801 0.721817 1.049693 0.085 Uiso 0.434(15) 1 calc R U P A 1
H34C H 0.843089 0.644790 1.038024 0.085 Uiso 0.434(15) 1 calc R U P A 1
C35 C 0.6798(14) 0.5789(10) 1.0415(10) 0.081(8) Uani 0.434(15) 1 d D . P A 1
H35A H 0.726377 0.545732 1.069005 0.122 Uiso 0.434(15) 1 calc R U P A 1
H35B H 0.668401 0.624171 1.082518 0.122 Uiso 0.434(15) 1 calc R U P A 1
H35C H 0.624135 0.541614 1.018080 0.122 Uiso 0.434(15) 1 calc R U P A 1
C32A C 0.6861(9) 0.6034(7) 0.9683(7) 0.0306(19) Uani 0.566(15) 1 d D . P A 2
C33A C 0.6689(15) 0.6850(11) 0.9272(13) 0.123(10) Uani 0.566(15) 1 d D . P A 2
H33D H 0.725837 0.711111 0.918446 0.184 Uiso 0.566(15) 1 calc R U P A 2
H33E H 0.626017 0.670629 0.873151 0.184 Uiso 0.566(15) 1 calc R U P A 2
H33F H 0.643886 0.725137 0.964033 0.184 Uiso 0.566(15) 1 calc R U P A 2
C34A C 0.7497(10) 0.6296(13) 1.0519(9) 0.122(10) Uani 0.566(15) 1 d D . P A 2
H34D H 0.807480 0.654078 1.043517 0.184 Uiso 0.566(15) 1 calc R U P A 2
H34E H 0.723658 0.671990 1.085483 0.184 Uiso 0.566(15) 1 calc R U P A 2
H34F H 0.759389 0.579756 1.081345 0.184 Uiso 0.566(15) 1 calc R U P A 2
C35A C 0.5976(10) 0.5659(8) 0.9804(11) 0.097(7) Uani 0.566(15) 1 d D . P A 2
H35D H 0.556582 0.548983 0.925700 0.145 Uiso 0.566(15) 1 calc R U P A 2
H35E H 0.607063 0.515951 1.009705 0.145 Uiso 0.566(15) 1 calc R U P A 2
H35F H 0.571332 0.608185 1.013842 0.145 Uiso 0.566(15) 1 calc R U P A 2
C36 C 0.7227(3) 0.1911(3) 0.5972(3) 0.0177(8) Uani 1 1 d . . . . .
C37 C 0.8563(3) 0.2212(3) 0.5412(3) 0.0180(8) Uani 1 1 d . . . . .
C38 C 0.9164(3) 0.2443(3) 0.6193(3) 0.0178(8) Uani 1 1 d . . . . .
C39 C 0.9967(3) 0.2949(3) 0.6215(2) 0.0206(8) Uani 1 1 d D . . . .
C40 C 1.0131(3) 0.3187(3) 0.54655(18) 0.0233(9) Uani 1 1 d D . . . .
H40 H 1.068157 0.351627 0.548411 0.028 Uiso 1 1 calc R U . . .
C41 C 0.9532(2) 0.2968(3) 0.4690(2) 0.0239(9) Uani 1 1 d D . . . .
C42 C 0.8732(2) 0.2479(2) 0.4686(3) 0.0202(9) Uani 1 1 d D . . . .
H42 H 0.829770 0.232816 0.417447 0.024 Uiso 1 1 calc R U . . .
C43 C 1.0640(3) 0.3243(3) 0.7055(3) 0.0242(9) Uani 1 1 d . . . . .
C44 C 1.1468(3) 0.3793(3) 0.6952(3) 0.0324(11) Uani 1 1 d . . . . .
H44A H 1.189640 0.392745 0.749370 0.049 Uiso 1 1 calc R U . . .
H44B H 1.127981 0.432146 0.674832 0.049 Uiso 1 1 calc R U . . .
H44C H 1.175814 0.348207 0.654704 0.049 Uiso 1 1 calc R U . . .
C45 C 1.0193(3) 0.3792(3) 0.7656(3) 0.0314(11) Uani 1 1 d . . . . .
H45A H 1.062366 0.396003 0.819191 0.047 Uiso 1 1 calc R U . . .
H45B H 0.966182 0.346353 0.774872 0.047 Uiso 1 1 calc R U . . .
H45C H 1.000836 0.430063 0.740937 0.047 Uiso 1 1 calc R U . . .
C46 C 1.0978(3) 0.2463(3) 0.7446(3) 0.0334(11) Uani 1 1 d . . . . .
H46A H 1.142088 0.265045 0.797158 0.050 Uiso 1 1 calc R U . . .
H46B H 1.126163 0.212187 0.705645 0.050 Uiso 1 1 calc R U . . .
H46C H 1.046873 0.211992 0.755979 0.050 Uiso 1 1 calc R U . . .
C47 C 0.9748(3) 0.3255(3) 0.3896(3) 0.0288(10) Uani 1 1 d . . . . .
C48 C 0.9053(4) 0.2876(5) 0.3108(3) 0.0531(16) Uani 1 1 d . . . . .
H48A H 0.919552 0.311637 0.262259 0.080 Uiso 1 1 calc R U . . .
H48B H 0.845124 0.301181 0.317095 0.080 Uiso 1 1 calc R U . . .
H48C H 0.906591 0.225820 0.302234 0.080 Uiso 1 1 calc R U . . .
C49 C 1.0658(4) 0.3009(4) 0.3787(4) 0.0489(15) Uani 1 1 d . . . . .
H49A H 1.079733 0.322495 0.328945 0.073 Uiso 1 1 calc R U . . .
H49B H 1.065057 0.238873 0.371858 0.073 Uiso 1 1 calc R U . . .
H49C H 1.111955 0.325454 0.428295 0.073 Uiso 1 1 calc R U . . .
C50 C 0.9752(6) 0.4223(4) 0.3954(4) 0.0616(19) Uani 1 1 d . . . . .
H50A H 0.990201 0.441093 0.344814 0.092 Uiso 1 1 calc R U . . .
H50B H 1.020298 0.449079 0.444759 0.092 Uiso 1 1 calc R U . . .
H50C H 0.915478 0.438513 0.400186 0.092 Uiso 1 1 calc R U . . .
C51 C 0.7171(3) 0.1241(3) 0.4674(3) 0.0258(9) Uani 1 1 d . . . . .
C52 C 0.7368(3) 0.0853(3) 0.3935(3) 0.0331(11) Uani 1 1 d . . . . .
H52 H 0.794757 0.094701 0.381345 0.040 Uiso 1 1 calc R U . . .
C53 C 0.6685(4) 0.0330(5) 0.3393(4) 0.059(2) Uani 1 1 d . . . . .
H53 H 0.679690 0.006211 0.288321 0.070 Uiso 1 1 calc R U . . .
C54 C 0.5838(5) 0.0179(5) 0.3566(4) 0.072(2) Uani 1 1 d . . . . .
H54 H 0.538834 -0.019486 0.317977 0.086 Uiso 1 1 calc R U . . .
C55 C 0.5640(4) 0.0571(5) 0.4301(3) 0.0570(19) Uani 1 1 d . . . . .
H55 H 0.505980 0.047825 0.442066 0.068 Uiso 1 1 calc R U . . .
C56 C 0.6327(3) 0.1105(3) 0.4852(3) 0.0324(11) Uani 1 1 d . . . . .
C57 C 0.5631(3) 0.1704(3) 0.6036(3) 0.0315(11) Uani 1 1 d D . . . .
C58 C 0.5780(3) 0.1836(3) 0.6912(3) 0.0240(9) Uani 1 1 d . . . . .
C59 C 0.5033(3) 0.2020(3) 0.7271(3) 0.0334(11) Uani 1 1 d D . . . .
C63 C 0.5154(3) 0.2152(3) 0.8235(3) 0.0283(10) Uani 1 1 d . . . . .
C64 C 0.5504(4) 0.1373(3) 0.8604(3) 0.0341(11) Uani 1 1 d . . . . .
H64A H 0.561135 0.147910 0.921721 0.051 Uiso 1 1 calc R U . . .
H64B H 0.606944 0.125736 0.843742 0.051 Uiso 1 1 calc R U . . .
H64C H 0.505608 0.088138 0.839576 0.051 Uiso 1 1 calc R U . . .
C65 C 0.5803(3) 0.2944(3) 0.8619(3) 0.0311(11) Uani 1 1 d . . . . .
H65A H 0.582950 0.305137 0.922279 0.047 Uiso 1 1 calc R U . . .
H65B H 0.558978 0.343442 0.835475 0.047 Uiso 1 1 calc R U . . .
H65C H 0.640625 0.285239 0.852612 0.047 Uiso 1 1 calc R U . . .
C66 C 0.4256(4) 0.2277(4) 0.8489(3) 0.0401(13) Uani 1 1 d . . . . .
H66A H 0.434715 0.232766 0.910024 0.060 Uiso 1 1 calc R U . . .
H66B H 0.381946 0.178755 0.823358 0.060 Uiso 1 1 calc R U . . .
H66C H 0.402684 0.279535 0.829432 0.060 Uiso 1 1 calc R U . . .
C60 C 0.4275(5) 0.2287(7) 0.6767(4) 0.025(2) Uani 0.524(8) 1 d D . P B 3
H60 H 0.382462 0.250670 0.702870 0.030 Uiso 0.524(8) 1 calc R U P B 3
C61 C 0.4147(5) 0.2245(7) 0.5897(4) 0.0256(19) Uani 0.524(8) 1 d D . P B 3
C62 C 0.4856(4) 0.1965(6) 0.5553(5) 0.019(2) Uani 0.524(8) 1 d D . P B 3
H62 H 0.481042 0.195222 0.496692 0.023 Uiso 0.524(8) 1 calc R U P B 3
C67 C 0.3272(5) 0.2517(4) 0.5382(5) 0.026(2) Uani 0.524(8) 1 d D . P B 3
C68 C 0.3238(16) 0.2376(11) 0.4449(7) 0.027(3) Uani 0.524(8) 1 d D . P B 3
H68A H 0.270159 0.260523 0.414793 0.041 Uiso 0.524(8) 1 calc R U P B 3
H68B H 0.320893 0.176552 0.426043 0.041 Uiso 0.524(8) 1 calc R U P B 3
H68C H 0.377976 0.266523 0.433478 0.041 Uiso 0.524(8) 1 calc R U P B 3
C69 C 0.3232(6) 0.3457(5) 0.5642(6) 0.030(2) Uani 0.524(8) 1 d D . P B 3
H69A H 0.266480 0.363336 0.533853 0.045 Uiso 0.524(8) 1 calc R U P B 3
H69B H 0.374112 0.378272 0.550758 0.045 Uiso 0.524(8) 1 calc R U P B 3
H69C H 0.326318 0.356196 0.624605 0.045 Uiso 0.524(8) 1 calc R U P B 3
C70 C 0.2476(8) 0.1985(12) 0.5544(12) 0.032(3) Uani 0.524(8) 1 d D . P B 3
H70A H 0.191618 0.213130 0.519758 0.047 Uiso 0.524(8) 1 calc R U P B 3
H70B H 0.245471 0.209980 0.613702 0.047 Uiso 0.524(8) 1 calc R U P B 3
H70C H 0.254093 0.138152 0.540040 0.047 Uiso 0.524(8) 1 calc R U P B 3
C60A C 0.4180(4) 0.1897(8) 0.6736(4) 0.025(3) Uani 0.476(8) 1 d D . P B 4
H60A H 0.366482 0.191582 0.697704 0.030 Uiso 0.476(8) 1 calc R U P B 4
C61A C 0.4048(5) 0.1747(7) 0.5864(4) 0.021(2) Uani 0.476(8) 1 d D . P B 4
C62A C 0.4791(6) 0.1578(8) 0.5520(7) 0.024(3) Uani 0.476(8) 1 d D . P B 4
H62A H 0.471502 0.138044 0.494016 0.029 Uiso 0.476(8) 1 calc R U P B 4
C67A C 0.3109(5) 0.1724(4) 0.5283(5) 0.026(2) Uani 0.476(8) 1 d D . P B 4
C68A C 0.317(2) 0.2361(12) 0.4673(10) 0.042(5) Uani 0.476(8) 1 d D . P B 4
H68D H 0.258512 0.233093 0.427430 0.063 Uiso 0.476(8) 1 calc R U P B 4
H68E H 0.363783 0.222819 0.436810 0.063 Uiso 0.476(8) 1 calc R U P B 4
H68F H 0.331142 0.293490 0.498277 0.063 Uiso 0.476(8) 1 calc R U P B 4
C69A C 0.2852(6) 0.0831(5) 0.4823(6) 0.027(2) Uani 0.476(8) 1 d D . P B 4
H69D H 0.225447 0.080155 0.445074 0.040 Uiso 0.476(8) 1 calc R U P B 4
H69E H 0.283756 0.042966 0.523054 0.040 Uiso 0.476(8) 1 calc R U P B 4
H69F H 0.329671 0.068316 0.449098 0.040 Uiso 0.476(8) 1 calc R U P B 4
C70A C 0.2382(10) 0.1928(17) 0.5760(13) 0.046(5) Uani 0.476(8) 1 d D . P B 4
H70D H 0.181479 0.196486 0.536165 0.068 Uiso 0.476(8) 1 calc R U P B 4
H70E H 0.256385 0.247232 0.612179 0.068 Uiso 0.476(8) 1 calc R U P B 4
H70F H 0.229924 0.147827 0.610412 0.068 Uiso 0.476(8) 1 calc R U P B 4


_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 O4 2.010(3) . ?
Zr1 O2 2.020(3) . ?
Zr1 O3 2.021(3) . ?
Zr1 O1 2.028(3) . ?
Zr1 C1 2.393(4) . ?
Zr1 C36 2.401(4) . ?
O1 C3 1.324(5) . ?
N1 C1 1.358(5) . ?
N1 C16 1.396(5) . ?
N1 C2 1.448(5) . ?
C1 N2 1.361(5) . ?
O2 C23 1.331(5) . ?
N2 C21 1.399(6) . ?
N2 C22 1.441(5) . ?
C2 C7 1.386(6) . ?
C2 C3 1.395(6) . ?
O3 C38 1.337(5) . ?
N3 C36 1.352(5) . ?
N3 C51 1.400(6) . ?
N3 C37 1.435(5) . ?
C3 C4 1.430(6) . ?
O4 C58 1.325(5) . ?
N4 C36 1.354(5) . ?
N4 C56 1.394(6) . ?
N4 C57 1.444(6) . ?
C4 C5 1.386(6) . ?
C4 C8 1.544(6) . ?
C5 C6 1.388(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.379(6) . ?
C6 C12 1.531(6) . ?
C7 H7 0.9500 . ?
C8 C11 1.519(7) . ?
C8 C9 1.534(7) . ?
C8 C10 1.546(7) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.523(8) . ?
C12 C15 1.527(7) . ?
C12 C14 1.533(8) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.386(6) . ?
C16 C21 1.402(6) . ?
C17 C18 1.385(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.388(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.379(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.402(6) . ?
C20 H20 0.9500 . ?
C22 C27 1.373(6) . ?
C22 C23 1.404(6) . ?
C23 C24 1.411(6) . ?
C24 C25 1.386(7) . ?
C24 C28 1.542(6) . ?
C25 C26 1.389(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.384(7) . ?
C26 C32 1.547(9) . ?
C26 C32A 1.551(8) . ?
C27 H27 0.9500 . ?
C28 C31 1.529(6) . ?
C28 C29 1.531(7) . ?
C28 C30 1.537(7) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C35 1.507(9) . ?
C32 C33 1.509(9) . ?
C32 C34 1.514(9) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C32A C35A 1.496(17) . ?
C32A C34A 1.504(16) . ?
C32A C33A 1.546(15) . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
C37 C42 1.380(6) . ?
C37 C38 1.407(6) . ?
C38 C39 1.408(6) . ?
C39 C40 1.396(3) . ?
C39 C43 1.540(6) . ?
C40 C41 1.396(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.396(3) . ?
C41 C47 1.524(6) . ?
C42 H42 0.9500 . ?
C43 C46 1.535(7) . ?
C43 C44 1.535(6) . ?
C43 C45 1.539(6) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C49 1.506(7) . ?
C47 C48 1.524(7) . ?
C47 C50 1.532(8) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C56 1.384(6) . ?
C51 C52 1.398(6) . ?
C52 C53 1.375(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.388(8) . ?
C53 H53 0.9500 . ?
C54 C55 1.395(8) . ?
C54 H54 0.9500 . ?
C55 C56 1.393(7) . ?
C55 H55 0.9500 . ?
C57 C62A 1.367(12) . ?
C57 C62 1.397(3) . ?
C57 C58 1.400(6) . ?
C58 C59 1.418(6) . ?
C59 C60A 1.397(3) . ?
C59 C60 1.397(3) . ?
C59 C63 1.548(6) . ?
C63 C64 1.525(7) . ?
C63 C66 1.529(7) . ?
C63 C65 1.531(7) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C60 C61 1.397(3) . ?
C60 H60 0.9500 . ?
C61 C62 1.397(3) . ?
C61 C67 1.542(8) . ?
C62 H62 0.9500 . ?
C67 C70 1.516(6) . ?
C67 C68 1.516(6) . ?
C67 C69 1.516(6) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C60A C61A 1.396(3) . ?
C60A H60A 0.9500 . ?
C61A C62A 1.396(3) . ?
C61A C67A 1.542(8) . ?
C62A H62A 0.9500 . ?
C67A C68A 1.516(6) . ?
C67A C69A 1.516(6) . ?
C67A C70A 1.516(6) . ?
C68A H68D 0.9800 . ?
C68A H68E 0.9800 . ?
C68A H68F 0.9800 . ?
C69A H69D 0.9800 . ?
C69A H69E 0.9800 . ?
C69A H69F 0.9800 . ?
C70A H70D 0.9800 . ?
C70A H70E 0.9800 . ?
C70A H70F 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
O4 Zr1 O2 100.56(12) . . ?
O4 Zr1 O3 149.29(12) . . ?
O2 Zr1 O3 91.55(12) . . ?
O4 Zr1 O1 91.54(12) . . ?
O2 Zr1 O1 149.74(12) . . ?
O3 Zr1 O1 91.90(12) . . ?
O4 Zr1 C1 96.02(13) . . ?
O2 Zr1 C1 75.13(13) . . ?
O3 Zr1 C1 114.42(13) . . ?
O1 Zr1 C1 76.10(13) . . ?
O4 Zr1 C36 75.46(13) . . ?
O2 Zr1 C36 94.33(13) . . ?
O3 Zr1 C36 75.56(13) . . ?
O1 Zr1 C36 115.62(13) . . ?
C1 Zr1 C36 165.23(14) . . ?
C3 O1 Zr1 140.3(3) . . ?
C1 N1 C16 111.5(3) . . ?
C1 N1 C2 122.6(3) . . ?
C16 N1 C2 124.9(3) . . ?
N1 C1 N2 105.9(4) . . ?
N1 C1 Zr1 122.1(3) . . ?
N2 C1 Zr1 124.1(3) . . ?
C23 O2 Zr1 142.1(3) . . ?
C1 N2 C21 110.6(3) . . ?
C1 N2 C22 123.0(4) . . ?
C21 N2 C22 126.2(4) . . ?
C7 C2 C3 123.0(4) . . ?
C7 C2 N1 117.7(4) . . ?
C3 C2 N1 119.0(4) . . ?
C38 O3 Zr1 138.2(3) . . ?
C36 N3 C51 110.2(4) . . ?
C36 N3 C37 122.5(3) . . ?
C51 N3 C37 126.3(4) . . ?
O1 C3 C2 121.0(4) . . ?
O1 C3 C4 122.2(4) . . ?
C2 C3 C4 116.8(4) . . ?
C58 O4 Zr1 141.2(3) . . ?
C36 N4 C56 110.1(4) . . ?
C36 N4 C57 122.7(4) . . ?
C56 N4 C57 126.2(4) . . ?
C5 C4 C3 118.2(4) . . ?
C5 C4 C8 121.7(4) . . ?
C3 C4 C8 120.0(4) . . ?
C4 C5 C6 124.3(4) . . ?
C4 C5 H5 117.9 . . ?
C6 C5 H5 117.9 . . ?
C7 C6 C5 117.1(4) . . ?
C7 C6 C12 121.9(4) . . ?
C5 C6 C12 120.9(4) . . ?
C6 C7 C2 120.4(4) . . ?
C6 C7 H7 119.8 . . ?
C2 C7 H7 119.8 . . ?
C11 C8 C9 107.3(4) . . ?
C11 C8 C4 110.3(4) . . ?
C9 C8 C4 111.3(4) . . ?
C11 C8 C10 111.4(4) . . ?
C9 C8 C10 107.2(4) . . ?
C4 C8 C10 109.3(4) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C15 106.7(5) . . ?
C13 C12 C6 112.8(4) . . ?
C15 C12 C6 110.5(4) . . ?
C13 C12 C14 108.8(5) . . ?
C15 C12 C14 110.5(4) . . ?
C6 C12 C14 107.6(4) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N1 132.9(4) . . ?
C17 C16 C21 121.5(4) . . ?
N1 C16 C21 105.3(4) . . ?
C18 C17 C16 117.1(4) . . ?
C18 C17 H17 121.4 . . ?
C16 C17 H17 121.4 . . ?
C17 C18 C19 121.8(4) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C20 C19 C18 121.6(4) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C19 C20 C21 117.3(4) . . ?
C19 C20 H20 121.3 . . ?
C21 C20 H20 121.3 . . ?
N2 C21 C16 106.5(4) . . ?
N2 C21 C20 132.6(4) . . ?
C16 C21 C20 120.6(4) . . ?
C27 C22 C23 121.8(4) . . ?
C27 C22 N2 119.1(4) . . ?
C23 C22 N2 118.8(4) . . ?
O2 C23 C22 120.5(4) . . ?
O2 C23 C24 121.3(4) . . ?
C22 C23 C24 118.2(4) . . ?
C25 C24 C23 117.7(4) . . ?
C25 C24 C28 121.8(4) . . ?
C23 C24 C28 120.5(4) . . ?
C24 C25 C26 124.0(4) . . ?
C24 C25 H25 118.0 . . ?
C26 C25 H25 118.0 . . ?
C27 C26 C25 117.3(4) . . ?
C27 C26 C32 119.6(6) . . ?
C25 C26 C32 122.7(6) . . ?
C27 C26 C32A 120.6(6) . . ?
C25 C26 C32A 121.1(6) . . ?
C22 C27 C26 120.6(4) . . ?
C22 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C31 C28 C29 107.3(4) . . ?
C31 C28 C30 108.1(4) . . ?
C29 C28 C30 110.1(4) . . ?
C31 C28 C24 111.5(4) . . ?
C29 C28 C24 110.1(4) . . ?
C30 C28 C24 109.7(4) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C35 C32 C33 109.4(7) . . ?
C35 C32 C34 108.8(7) . . ?
C33 C32 C34 108.5(7) . . ?
C35 C32 C26 106.2(9) . . ?
C33 C32 C26 111.9(13) . . ?
C34 C32 C26 111.8(8) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C35A C32A C34A 109.9(9) . . ?
C35A C32A C33A 107.6(9) . . ?
C34A C32A C33A 107.2(10) . . ?
C35A C32A C26 112.9(9) . . ?
C34A C32A C26 110.4(9) . . ?
C33A C32A C26 108.7(12) . . ?
C32A C33A H33D 109.5 . . ?
C32A C33A H33E 109.5 . . ?
H33D C33A H33E 109.5 . . ?
C32A C33A H33F 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C32A C34A H34D 109.5 . . ?
C32A C34A H34E 109.5 . . ?
H34D C34A H34E 109.5 . . ?
C32A C34A H34F 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C32A C35A H35D 109.5 . . ?
C32A C35A H35E 109.5 . . ?
H35D C35A H35E 109.5 . . ?
C32A C35A H35F 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
N3 C36 N4 106.8(4) . . ?
N3 C36 Zr1 123.4(3) . . ?
N4 C36 Zr1 123.6(3) . . ?
C42 C37 C38 122.2(4) . . ?
C42 C37 N3 118.0(4) . . ?
C38 C37 N3 119.5(4) . . ?
O3 C38 C37 119.7(4) . . ?
O3 C38 C39 122.6(4) . . ?
C37 C38 C39 117.7(4) . . ?
C40 C39 C38 118.7(4) . . ?
C40 C39 C43 121.1(4) . . ?
C38 C39 C43 120.2(3) . . ?
C39 C40 C41 123.7(4) . . ?
C39 C40 H40 118.1 . . ?
C41 C40 H40 118.1 . . ?
C42 C41 C40 116.6(4) . . ?
C42 C41 C47 122.3(3) . . ?
C40 C41 C47 121.1(3) . . ?
C37 C42 C41 121.0(4) . . ?
C37 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C46 C43 C44 107.4(4) . . ?
C46 C43 C45 110.5(4) . . ?
C44 C43 C45 106.3(4) . . ?
C46 C43 C39 109.4(4) . . ?
C44 C43 C39 112.5(4) . . ?
C45 C43 C39 110.5(4) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C49 C47 C48 107.9(5) . . ?
C49 C47 C41 110.8(4) . . ?
C48 C47 C41 112.8(4) . . ?
C49 C47 C50 109.0(5) . . ?
C48 C47 C50 107.0(5) . . ?
C41 C47 C50 109.2(4) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C56 C51 C52 121.6(4) . . ?
C56 C51 N3 106.1(4) . . ?
C52 C51 N3 132.2(4) . . ?
C53 C52 C51 116.9(5) . . ?
C53 C52 H52 121.6 . . ?
C51 C52 H52 121.6 . . ?
C52 C53 C54 122.3(5) . . ?
C52 C53 H53 118.9 . . ?
C54 C53 H53 118.9 . . ?
C53 C54 C55 120.8(5) . . ?
C53 C54 H54 119.6 . . ?
C55 C54 H54 119.6 . . ?
C56 C55 C54 117.3(5) . . ?
C56 C55 H55 121.3 . . ?
C54 C55 H55 121.3 . . ?
C51 C56 C55 121.1(5) . . ?
C51 C56 N4 106.7(4) . . ?
C55 C56 N4 132.0(4) . . ?
C62A C57 C58 123.5(5) . . ?
C62 C57 C58 119.8(5) . . ?
C62A C57 N4 116.7(5) . . ?
C62 C57 N4 118.9(5) . . ?
C58 C57 N4 118.8(4) . . ?
O4 C58 C57 121.1(4) . . ?
O4 C58 C59 121.4(4) . . ?
C57 C58 C59 117.5(4) . . ?
C60A C59 C58 117.3(5) . . ?
C60 C59 C58 118.6(5) . . ?
C60A C59 C63 121.6(5) . . ?
C60 C59 C63 119.7(5) . . ?
C58 C59 C63 119.7(4) . . ?
C64 C63 C66 106.9(4) . . ?
C64 C63 C65 110.2(4) . . ?
C66 C63 C65 107.7(4) . . ?
C64 C63 C59 110.4(4) . . ?
C66 C63 C59 111.3(4) . . ?
C65 C63 C59 110.3(4) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C61 C60 C59 123.3(6) . . ?
C61 C60 H60 118.4 . . ?
C59 C60 H60 118.4 . . ?
C62 C61 C60 115.8(6) . . ?
C62 C61 C67 124.2(5) . . ?
C60 C61 C67 120.0(5) . . ?
C61 C62 C57 122.6(6) . . ?
C61 C62 H62 118.7 . . ?
C57 C62 H62 118.7 . . ?
C70 C67 C68 107.8(10) . . ?
C70 C67 C69 111.6(9) . . ?
C68 C67 C69 108.3(9) . . ?
C70 C67 C61 108.6(9) . . ?
C68 C67 C61 111.9(9) . . ?
C69 C67 C61 108.5(7) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C61A C60A C59 123.0(6) . . ?
C61A C60A H60A 118.5 . . ?
C59 C60A H60A 118.5 . . ?
C62A C61A C60A 118.1(8) . . ?
C62A C61A C67A 119.7(7) . . ?
C60A C61A C67A 122.1(6) . . ?
C57 C62A C61A 118.5(8) . . ?
C57 C62A H62A 120.7 . . ?
C61A C62A H62A 120.7 . . ?
C68A C67A C69A 111.0(10) . . ?
C68A C67A C70A 109.8(14) . . ?
C69A C67A C70A 107.1(11) . . ?
C68A C67A C61A 108.2(12) . . ?
C69A C67A C61A 108.1(7) . . ?
C70A C67A C61A 112.7(10) . . ?
C67A C68A H68D 109.5 . . ?
C67A C68A H68E 109.5 . . ?
H68D C68A H68E 109.5 . . ?
C67A C68A H68F 109.5 . . ?
H68D C68A H68F 109.5 . . ?
H68E C68A H68F 109.5 . . ?
C67A C69A H69D 109.5 . . ?
C67A C69A H69E 109.5 . . ?
H69D C69A H69E 109.5 . . ?
C67A C69A H69F 109.5 . . ?
H69D C69A H69F 109.5 . . ?
H69E C69A H69F 109.5 . . ?
C67A C70A H70D 109.5 . . ?
C67A C70A H70E 109.5 . . ?
H70D C70A H70E 109.5 . . ?
C67A C70A H70F 109.5 . . ?
H70D C70A H70F 109.5 . . ?
H70E C70A H70F 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
C16 N1 C1 N2 -4.5(5) . . . . ?
C2 N1 C1 N2 164.6(4) . . . . ?
C16 N1 C1 Zr1 145.7(3) . . . . ?
C2 N1 C1 Zr1 -45.3(5) . . . . ?
N1 C1 N2 C21 3.0(5) . . . . ?
Zr1 C1 N2 C21 -146.4(3) . . . . ?
N1 C1 N2 C22 -171.5(4) . . . . ?
Zr1 C1 N2 C22 39.2(5) . . . . ?
C1 N1 C2 C7 -137.8(4) . . . . ?
C16 N1 C2 C7 29.7(6) . . . . ?
C1 N1 C2 C3 36.6(6) . . . . ?
C16 N1 C2 C3 -155.9(4) . . . . ?
Zr1 O1 C3 C2 -41.0(6) . . . . ?
Zr1 O1 C3 C4 138.9(4) . . . . ?
C7 C2 C3 O1 178.4(4) . . . . ?
N1 C2 C3 O1 4.4(6) . . . . ?
C7 C2 C3 C4 -1.4(6) . . . . ?
N1 C2 C3 C4 -175.5(4) . . . . ?
O1 C3 C4 C5 178.8(4) . . . . ?
C2 C3 C4 C5 -1.3(6) . . . . ?
O1 C3 C4 C8 -2.3(6) . . . . ?
C2 C3 C4 C8 177.6(4) . . . . ?
C3 C4 C5 C6 2.1(7) . . . . ?
C8 C4 C5 C6 -176.7(4) . . . . ?
C4 C5 C6 C7 -0.2(7) . . . . ?
C4 C5 C6 C12 -178.4(4) . . . . ?
C5 C6 C7 C2 -2.6(6) . . . . ?
C12 C6 C7 C2 175.6(4) . . . . ?
C3 C2 C7 C6 3.5(7) . . . . ?
N1 C2 C7 C6 177.6(4) . . . . ?
C5 C4 C8 C11 -120.2(5) . . . . ?
C3 C4 C8 C11 60.9(6) . . . . ?
C5 C4 C8 C9 -1.3(6) . . . . ?
C3 C4 C8 C9 179.9(4) . . . . ?
C5 C4 C8 C10 116.9(5) . . . . ?
C3 C4 C8 C10 -61.9(5) . . . . ?
C7 C6 C12 C13 10.3(7) . . . . ?
C5 C6 C12 C13 -171.5(5) . . . . ?
C7 C6 C12 C15 129.6(5) . . . . ?
C5 C6 C12 C15 -52.2(6) . . . . ?
C7 C6 C12 C14 -109.7(5) . . . . ?
C5 C6 C12 C14 68.5(6) . . . . ?
C1 N1 C16 C17 -170.4(5) . . . . ?
C2 N1 C16 C17 20.8(7) . . . . ?
C1 N1 C16 C21 4.2(5) . . . . ?
C2 N1 C16 C21 -164.5(4) . . . . ?
N1 C16 C17 C18 175.3(5) . . . . ?
C21 C16 C17 C18 1.4(7) . . . . ?
C16 C17 C18 C19 -0.2(7) . . . . ?
C17 C18 C19 C20 -0.6(8) . . . . ?
C18 C19 C20 C21 0.2(8) . . . . ?
C1 N2 C21 C16 -0.5(5) . . . . ?
C22 N2 C21 C16 173.8(4) . . . . ?
C1 N2 C21 C20 173.8(5) . . . . ?
C22 N2 C21 C20 -12.0(8) . . . . ?
C17 C16 C21 N2 173.2(4) . . . . ?
N1 C16 C21 N2 -2.2(5) . . . . ?
C17 C16 C21 C20 -1.9(7) . . . . ?
N1 C16 C21 C20 -177.2(4) . . . . ?
C19 C20 C21 N2 -172.6(5) . . . . ?
C19 C20 C21 C16 1.0(7) . . . . ?
C1 N2 C22 C27 137.0(4) . . . . ?
C21 N2 C22 C27 -36.5(6) . . . . ?
C1 N2 C22 C23 -37.6(6) . . . . ?
C21 N2 C22 C23 148.8(4) . . . . ?
Zr1 O2 C23 C22 37.4(7) . . . . ?
Zr1 O2 C23 C24 -141.7(4) . . . . ?
C27 C22 C23 O2 -171.6(4) . . . . ?
N2 C22 C23 O2 2.9(6) . . . . ?
C27 C22 C23 C24 7.5(7) . . . . ?
N2 C22 C23 C24 -178.0(4) . . . . ?
O2 C23 C24 C25 173.3(4) . . . . ?
C22 C23 C24 C25 -5.9(6) . . . . ?
O2 C23 C24 C28 -4.3(7) . . . . ?
C22 C23 C24 C28 176.5(4) . . . . ?
C23 C24 C25 C26 1.3(7) . . . . ?
C28 C24 C25 C26 178.9(5) . . . . ?
C24 C25 C26 C27 1.9(8) . . . . ?
C24 C25 C26 C32 174.9(7) . . . . ?
C24 C25 C26 C32A -166.6(7) . . . . ?
C23 C22 C27 C26 -4.3(7) . . . . ?
N2 C22 C27 C26 -178.8(4) . . . . ?
C25 C26 C27 C22 -0.5(7) . . . . ?
C32 C26 C27 C22 -173.7(6) . . . . ?
C32A C26 C27 C22 168.1(7) . . . . ?
C25 C24 C28 C31 8.1(7) . . . . ?
C23 C24 C28 C31 -174.5(5) . . . . ?
C25 C24 C28 C29 127.0(5) . . . . ?
C23 C24 C28 C29 -55.5(6) . . . . ?
C25 C24 C28 C30 -111.6(5) . . . . ?
C23 C24 C28 C30 65.8(6) . . . . ?
C27 C26 C32 C35 -45.2(9) . . . . ?
C25 C26 C32 C35 142.0(9) . . . . ?
C27 C26 C32 C33 -164.6(8) . . . . ?
C25 C26 C32 C33 22.6(11) . . . . ?
C27 C26 C32 C34 73.4(10) . . . . ?
C25 C26 C32 C34 -99.4(10) . . . . ?
C27 C26 C32A C35A -80.2(12) . . . . ?
C25 C26 C32A C35A 87.9(13) . . . . ?
C27 C26 C32A C34A 43.2(13) . . . . ?
C25 C26 C32A C34A -148.6(11) . . . . ?
C27 C26 C32A C33A 160.5(11) . . . . ?
C25 C26 C32A C33A -31.4(15) . . . . ?
C51 N3 C36 N4 -3.2(5) . . . . ?
C37 N3 C36 N4 166.1(4) . . . . ?
C51 N3 C36 Zr1 149.8(3) . . . . ?
C37 N3 C36 Zr1 -40.9(5) . . . . ?
C56 N4 C36 N3 2.6(5) . . . . ?
C57 N4 C36 N3 -166.5(4) . . . . ?
C56 N4 C36 Zr1 -150.3(3) . . . . ?
C57 N4 C36 Zr1 40.6(6) . . . . ?
C36 N3 C37 C42 -137.6(4) . . . . ?
C51 N3 C37 C42 29.9(6) . . . . ?
C36 N3 C37 C38 35.9(6) . . . . ?
C51 N3 C37 C38 -156.5(4) . . . . ?
Zr1 O3 C38 C37 -49.0(6) . . . . ?
Zr1 O3 C38 C39 131.0(4) . . . . ?
C42 C37 C38 O3 178.7(4) . . . . ?
N3 C37 C38 O3 5.4(6) . . . . ?
C42 C37 C38 C39 -1.4(6) . . . . ?
N3 C37 C38 C39 -174.6(4) . . . . ?
O3 C38 C39 C40 179.3(4) . . . . ?
C37 C38 C39 C40 -0.6(6) . . . . ?
O3 C38 C39 C43 -1.7(6) . . . . ?
C37 C38 C39 C43 178.3(4) . . . . ?
C38 C39 C40 C41 1.5(7) . . . . ?
C43 C39 C40 C41 -177.4(4) . . . . ?
C39 C40 C41 C42 -0.4(7) . . . . ?
C39 C40 C41 C47 179.5(4) . . . . ?
C38 C37 C42 C41 2.6(6) . . . . ?
N3 C37 C42 C41 175.9(4) . . . . ?
C40 C41 C42 C37 -1.7(6) . . . . ?
C47 C41 C42 C37 178.5(4) . . . . ?
C40 C39 C43 C46 -120.0(4) . . . . ?
C38 C39 C43 C46 61.2(5) . . . . ?
C40 C39 C43 C44 -0.6(6) . . . . ?
C38 C39 C43 C44 -179.5(4) . . . . ?
C40 C39 C43 C45 118.1(5) . . . . ?
C38 C39 C43 C45 -60.8(5) . . . . ?
C42 C41 C47 C49 -127.0(5) . . . . ?
C40 C41 C47 C49 53.2(6) . . . . ?
C42 C41 C47 C48 -5.9(7) . . . . ?
C40 C41 C47 C48 174.3(5) . . . . ?
C42 C41 C47 C50 112.9(5) . . . . ?
C40 C41 C47 C50 -67.0(6) . . . . ?
C36 N3 C51 C56 2.6(5) . . . . ?
C37 N3 C51 C56 -166.2(4) . . . . ?
C36 N3 C51 C52 -173.8(5) . . . . ?
C37 N3 C51 C52 17.4(8) . . . . ?
C56 C51 C52 C53 0.0(8) . . . . ?
N3 C51 C52 C53 175.9(6) . . . . ?
C51 C52 C53 C54 -0.7(11) . . . . ?
C52 C53 C54 C55 1.2(13) . . . . ?
C53 C54 C55 C56 -0.9(13) . . . . ?
C52 C51 C56 C55 0.2(9) . . . . ?
N3 C51 C56 C55 -176.6(6) . . . . ?
C52 C51 C56 N4 175.9(5) . . . . ?
N3 C51 C56 N4 -0.9(5) . . . . ?
C54 C55 C56 C51 0.2(10) . . . . ?
C54 C55 C56 N4 -174.2(7) . . . . ?
C36 N4 C56 C51 -1.0(6) . . . . ?
C57 N4 C56 C51 167.6(5) . . . . ?
C36 N4 C56 C55 174.0(7) . . . . ?
C57 N4 C56 C55 -17.4(10) . . . . ?
C36 N4 C57 C62A 154.3(7) . . . . ?
C56 N4 C57 C62A -13.0(9) . . . . ?
C36 N4 C57 C62 125.5(7) . . . . ?
C56 N4 C57 C62 -41.8(8) . . . . ?
C36 N4 C57 C58 -36.8(7) . . . . ?
C56 N4 C57 C58 155.9(5) . . . . ?
Zr1 O4 C58 C57 39.7(7) . . . . ?
Zr1 O4 C58 C59 -139.0(4) . . . . ?
C62A C57 C58 O4 168.1(7) . . . . ?
C62 C57 C58 O4 -162.1(6) . . . . ?
N4 C57 C58 O4 0.0(7) . . . . ?
C62A C57 C58 C59 -13.2(10) . . . . ?
C62 C57 C58 C59 16.6(8) . . . . ?
N4 C57 C58 C59 178.7(4) . . . . ?
O4 C58 C59 C60A -169.4(7) . . . . ?
C57 C58 C59 C60A 11.9(9) . . . . ?
O4 C58 C59 C60 161.5(6) . . . . ?
C57 C58 C59 C60 -17.2(9) . . . . ?
O4 C58 C59 C63 -2.7(7) . . . . ?
C57 C58 C59 C63 178.6(5) . . . . ?
C60A C59 C63 C64 108.9(8) . . . . ?
C60 C59 C63 C64 138.8(7) . . . . ?
C58 C59 C63 C64 -57.2(6) . . . . ?
C60A C59 C63 C66 -9.6(9) . . . . ?
C60 C59 C63 C66 20.3(8) . . . . ?
C58 C59 C63 C66 -175.8(5) . . . . ?
C60A C59 C63 C65 -129.1(8) . . . . ?
C60 C59 C63 C65 -99.2(7) . . . . ?
C58 C59 C63 C65 64.8(6) . . . . ?
C58 C59 C60 C61 11.2(13) . . . . ?
C63 C59 C60 C61 175.4(8) . . . . ?
C59 C60 C61 C62 -3.8(15) . . . . ?
C59 C60 C61 C67 177.4(9) . . . . ?
C60 C61 C62 C57 2.8(14) . . . . ?
C67 C61 C62 C57 -178.4(9) . . . . ?
C58 C57 C62 C61 -9.7(12) . . . . ?
N4 C57 C62 C61 -171.8(8) . . . . ?
C62 C61 C67 C70 123.7(12) . . . . ?
C60 C61 C67 C70 -57.6(13) . . . . ?
C62 C61 C67 C68 4.7(14) . . . . ?
C60 C61 C67 C68 -176.5(11) . . . . ?
C62 C61 C67 C69 -114.8(10) . . . . ?
C60 C61 C67 C69 64.0(11) . . . . ?
C58 C59 C60A C61A -11.2(14) . . . . ?
C63 C59 C60A C61A -177.7(8) . . . . ?
C59 C60A C61A C62A 10.5(17) . . . . ?
C59 C60A C61A C67A -172.1(10) . . . . ?
C58 C57 C62A C61A 12.5(14) . . . . ?
N4 C57 C62A C61A -179.2(8) . . . . ?
C60A C61A C62A C57 -10.6(16) . . . . ?
C67A C61A C62A C57 172.0(9) . . . . ?
C62A C61A C67A C68A -58.0(14) . . . . ?
C60A C61A C67A C68A 124.6(13) . . . . ?
C62A C61A C67A C69A 62.2(12) . . . . ?
C60A C61A C67A C69A -115.1(11) . . . . ?
C62A C61A C67A C70A -179.6(13) . . . . ?
C60A C61A C67A C70A 3.1(16) . . . . ?

_refine_diff_density_max         0.980
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.090



_chemical_properties_physical    ', Air-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Complex4
_database_code_depnum_ccdc_archive 'CCDC 1533164'
_audit_update_record             
;
2017-02-16 deposited with the CCDC.
2017-05-22 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H84 N4 O4 Zr, C7 H8'
_chemical_formula_sum            'C69 H92 N4 O4 Zr'
_chemical_formula_weight         1132.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.823(3)
_cell_length_b                   26.109(5)
_cell_length_c                   17.864(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.250(3)
_cell_angle_gamma                90
_cell_volume                     6300(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    8819
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      24.64

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_F_000             2424
_exptl_transmission_factor_min   0.7061
_exptl_transmission_factor_max   1.0000
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.224
_shelx_estimated_absorpt_T_min   0.967
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS-2012/1, Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Bruker TXS Rotating anode'
_diffrn_measurement_device_type  'Bruker APEX-II Pt135 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            72225
_diffrn_reflns_av_unetI/netI     0.0838
_diffrn_reflns_av_R_equivalents  0.1306
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.870
_diffrn_reflns_theta_max         25.045
_diffrn_reflns_theta_full        25.045
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11146
_reflns_number_gt                7097
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker AXS APEX2 2013.4-1'
_computing_cell_refinement       'Bruker AXS SAINT V8.30C, 2013'
_computing_data_reduction        'Bruker AXS SAINT V7.68A, 2013'
_computing_structure_solution    
;
SHELXT 2014/4, G.M. Sheldrick, Acta Cryst. (2015). A71, 3-8
;
_computing_structure_refinement  
;
SHELXL-2014/7 
G.M. Sheldrick (2015) "Crystal structure refinement with
SHELXL", Acta Cryst., C71, 3-8 (Open Access)
;
_computing_molecular_graphics    
;
Mercury CSD 3.8 (Build RC2) Mercury CSD 2.0 - New Features for 
the Visualization and Investigation of Crystal Structures 
C. F. Macrae, I. J. Bruno, J. A. Chisholm, P. R. Edgington, 
P. McCabe, E. Pidcock, L. Rodriguez-Monge, R. Taylor, 
J. van de Streek and P. A. Wood, 
J. Appl. Cryst., 41, 466-470, 2008 
;
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0512P)²+11.5490P] 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         11146
_refine_ls_number_parameters     720
_refine_ls_number_restraints     824
_refine_ls_R_factor_all          0.1104
_refine_ls_R_factor_gt           0.0608
_refine_ls_wR_factor_ref         0.1533
_refine_ls_wR_factor_gt          0.1304
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      0.992
_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 0.66393(3) 0.77526(2) 0.43073(2) 0.02072(12) Uani 1 1 d . . . . .
O1 O 0.57219(19) 0.72702(12) 0.46879(15) 0.0293(7) Uani 1 1 d . . . . .
N1 N 0.8269(2) 0.77559(12) 0.59867(17) 0.0192(7) Uani 1 1 d . . . . .
C1 C 0.7458(3) 0.75181(14) 0.5552(2) 0.0198(8) Uani 1 1 d . . . . .
O2 O 0.7613(2) 0.83357(10) 0.46412(15) 0.0272(7) Uani 1 1 d . . . . .
N2 N 0.7167(2) 0.71741(11) 0.60406(17) 0.0186(7) Uani 1 1 d . . . . .
C2 C 0.8460(3) 0.75669(15) 0.6728(2) 0.0227(9) Uani 1 1 d . . . . .
H2 H 0.897698 0.767382 0.713752 0.027 Uiso 1 1 calc R U . . .
O3 O 0.7673(2) 0.73758(10) 0.38724(14) 0.0237(6) Uani 1 1 d . . . . .
N3 N 0.5010(2) 0.77395(12) 0.26205(17) 0.0193(7) Uani 1 1 d . . . . .
C3 C 0.7785(3) 0.72072(15) 0.6761(2) 0.0217(8) Uani 1 1 d . . . . .
H3 H 0.773546 0.700984 0.719855 0.026 Uiso 1 1 calc R U . . .
O4 O 0.5588(2) 0.82919(11) 0.39983(16) 0.0336(7) Uani 1 1 d . . . . .
N4 N 0.6168(2) 0.71979(12) 0.25744(17) 0.0193(7) Uani 1 1 d . . . . .
C4 C 0.6346(3) 0.68284(15) 0.5855(2) 0.0191(8) Uani 1 1 d . . . . .
C5 C 0.5621(3) 0.68996(16) 0.5184(2) 0.0254(9) Uani 1 1 d . . . . .
C6 C 0.4793(3) 0.65695(19) 0.5041(2) 0.0328(10) Uani 1 1 d . . . . .
C7 C 0.4762(3) 0.61761(17) 0.5552(2) 0.0297(10) Uani 1 1 d . . . . .
H7 H 0.420424 0.595477 0.545323 0.036 Uiso 1 1 calc R U . . .
C8 C 0.5499(3) 0.60826(15) 0.6203(2) 0.0246(9) Uani 1 1 d . . . . .
C9 C 0.6286(3) 0.64217(14) 0.6346(2) 0.0213(9) Uani 1 1 d . . . . .
H9 H 0.679595 0.637584 0.678939 0.026 Uiso 1 1 calc R U . . .
C10 C 0.3962(4) 0.6645(3) 0.4327(3) 0.0602(16) Uani 1 1 d . . . . .
C11 C 0.3129(4) 0.6248(3) 0.4302(3) 0.082(2) Uani 1 1 d . . . . .
H11A H 0.261675 0.629834 0.383667 0.123 Uiso 1 1 calc R U . . .
H11B H 0.283772 0.629090 0.475301 0.123 Uiso 1 1 calc R U . . .
H11C H 0.340284 0.590153 0.430166 0.123 Uiso 1 1 calc R U . . .
C12 C 0.4395(4) 0.6551(3) 0.3609(3) 0.078(2) Uani 1 1 d . . . . .
H12A H 0.388833 0.662279 0.314780 0.117 Uiso 1 1 calc R U . . .
H12B H 0.460700 0.619294 0.360120 0.117 Uiso 1 1 calc R U . . .
H12C H 0.496473 0.677674 0.362349 0.117 Uiso 1 1 calc R U . . .
C13 C 0.3522(4) 0.7178(3) 0.4328(4) 0.083(2) Uani 1 1 d . . . . .
H13A H 0.297776 0.721727 0.388089 0.125 Uiso 1 1 calc R U . . .
H13B H 0.403370 0.743406 0.430836 0.125 Uiso 1 1 calc R U . . .
H13C H 0.327068 0.722560 0.479693 0.125 Uiso 1 1 calc R U . . .
C14 C 0.5436(3) 0.56118(15) 0.6697(2) 0.0290(10) Uani 1 1 d D . . . .
C15 C 0.6218(5) 0.5606(2) 0.7435(3) 0.0416(16) Uani 0.724(5) 1 d D . P A 1
H15A H 0.611032 0.531102 0.774591 0.062 Uiso 0.724(5) 1 calc R U P A 1
H15B H 0.617390 0.592261 0.772139 0.062 Uiso 0.724(5) 1 calc R U P A 1
H15C H 0.687617 0.558194 0.731455 0.062 Uiso 0.724(5) 1 calc R U P A 1
C16 C 0.4409(4) 0.5602(2) 0.6939(3) 0.0330(15) Uani 0.724(5) 1 d D . P A 1
H16A H 0.436248 0.529213 0.723952 0.049 Uiso 0.724(5) 1 calc R U P A 1
H16B H 0.387591 0.560187 0.647977 0.049 Uiso 0.724(5) 1 calc R U P A 1
H16C H 0.434839 0.590498 0.724917 0.049 Uiso 0.724(5) 1 calc R U P A 1
C17 C 0.5508(5) 0.5134(2) 0.6233(4) 0.0473(19) Uani 0.724(5) 1 d D . P A 1
H17A H 0.547494 0.483025 0.654962 0.071 Uiso 0.724(5) 1 calc R U P A 1
H17B H 0.613770 0.513434 0.606361 0.071 Uiso 0.724(5) 1 calc R U P A 1
H17C H 0.495849 0.512649 0.578472 0.071 Uiso 0.724(5) 1 calc R U P A 1
C15A C 0.5395(12) 0.5777(6) 0.7485(7) 0.0416(16) Uani 0.276(5) 1 d D . P A 2
H15D H 0.542706 0.547516 0.781561 0.062 Uiso 0.276(5) 1 calc R U P A 2
H15E H 0.477516 0.596113 0.747394 0.062 Uiso 0.276(5) 1 calc R U P A 2
H15F H 0.595694 0.600262 0.768419 0.062 Uiso 0.276(5) 1 calc R U P A 2
C16A C 0.4626(10) 0.5241(6) 0.6350(8) 0.041(5) Uani 0.276(5) 1 d D . P A 2
H16D H 0.472599 0.491599 0.663046 0.062 Uiso 0.276(5) 1 calc R U P A 2
H16E H 0.464412 0.518140 0.581190 0.062 Uiso 0.276(5) 1 calc R U P A 2
H16F H 0.398158 0.538511 0.638349 0.062 Uiso 0.276(5) 1 calc R U P A 2
C17A C 0.6445(8) 0.5308(5) 0.6741(9) 0.038(4) Uani 0.276(5) 1 d D . P A 2
H17D H 0.643752 0.499397 0.704054 0.057 Uiso 0.276(5) 1 calc R U P A 2
H17E H 0.700249 0.552349 0.698814 0.057 Uiso 0.276(5) 1 calc R U P A 2
H17F H 0.651621 0.521963 0.622267 0.057 Uiso 0.276(5) 1 calc R U P A 2
C18 C 0.8890(3) 0.81188(14) 0.5710(2) 0.0215(9) Uani 1 1 d . . . . .
C19 C 0.8538(3) 0.84006(15) 0.5042(2) 0.0241(9) Uani 1 1 d . . . . .
C20 C 0.9179(3) 0.87642(16) 0.4810(2) 0.0293(10) Uani 1 1 d . . . . .
C21 C 1.0114(4) 0.88172(16) 0.5251(3) 0.0341(10) Uani 1 1 d . . . . .
H21 H 1.054192 0.906042 0.509399 0.041 Uiso 1 1 calc R U . . .
C22 C 1.0476(3) 0.85393(17) 0.5913(3) 0.0366(11) Uani 1 1 d . . . . .
C23 C 0.9841(3) 0.81837(16) 0.6123(3) 0.0314(10) Uani 1 1 d . . . . .
H23 H 1.006796 0.797904 0.656546 0.038 Uiso 1 1 calc R U . . .
C24 C 0.8820(4) 0.90942(16) 0.4087(2) 0.0359(11) Uani 1 1 d . . . . .
C25 C 0.8544(4) 0.87461(17) 0.3378(2) 0.0388(12) Uani 1 1 d . . . . .
H25A H 0.836462 0.895800 0.291637 0.058 Uiso 1 1 calc R U . . .
H25B H 0.798039 0.852972 0.342451 0.058 Uiso 1 1 calc R U . . .
H25C H 0.911056 0.852919 0.334145 0.058 Uiso 1 1 calc R U . . .
C26 C 0.7937(4) 0.94197(17) 0.4184(3) 0.0440(13) Uani 1 1 d . . . . .
H26A H 0.771941 0.963258 0.372740 0.066 Uiso 1 1 calc R U . . .
H26B H 0.813181 0.964001 0.463485 0.066 Uiso 1 1 calc R U . . .
H26C H 0.739390 0.919532 0.425147 0.066 Uiso 1 1 calc R U . . .
C27 C 0.9634(4) 0.94601(18) 0.3949(3) 0.0477(13) Uani 1 1 d . . . . .
H27A H 0.939297 0.965436 0.347721 0.072 Uiso 1 1 calc R U . . .
H27B H 1.021994 0.926225 0.390118 0.072 Uiso 1 1 calc R U . . .
H27C H 0.980811 0.969754 0.438203 0.072 Uiso 1 1 calc R U . . .
C28 C 1.1536(4) 0.8612(2) 0.6355(4) 0.0672(18) Uani 1 1 d . . . . .
C29 C 1.1870(4) 0.9172(2) 0.6343(4) 0.0712(19) Uani 1 1 d . . . . .
H29A H 1.252343 0.921190 0.668181 0.107 Uiso 1 1 calc R U . . .
H29B H 1.139269 0.939403 0.652012 0.107 Uiso 1 1 calc R U . . .
H29C H 1.190823 0.926776 0.581959 0.107 Uiso 1 1 calc R U . . .
C30 C 1.2212(4) 0.8272(2) 0.5989(5) 0.104(3) Uani 1 1 d . . . . .
H30A H 1.289761 0.830777 0.627415 0.157 Uiso 1 1 calc R U . . .
H30B H 1.216719 0.837691 0.545618 0.157 Uiso 1 1 calc R U . . .
H30C H 1.200488 0.791387 0.600354 0.157 Uiso 1 1 calc R U . . .
C31 C 1.1612(5) 0.8478(3) 0.7201(4) 0.114(3) Uani 1 1 d . . . . .
H31A H 1.225582 0.858919 0.750024 0.172 Uiso 1 1 calc R U . . .
H31B H 1.154549 0.810666 0.725460 0.172 Uiso 1 1 calc R U . . .
H31C H 1.108243 0.865194 0.739023 0.172 Uiso 1 1 calc R U . . .
C32 C 0.5831(3) 0.75208(15) 0.3060(2) 0.0207(8) Uani 1 1 d . . . . .
C33 C 0.4855(3) 0.75582(15) 0.1878(2) 0.0222(9) Uani 1 1 d . . . . .
H33 H 0.433453 0.765633 0.146506 0.027 Uiso 1 1 calc R U . . .
C34 C 0.5565(3) 0.72225(15) 0.1846(2) 0.0204(8) Uani 1 1 d . . . . .
H34 H 0.564630 0.703434 0.140872 0.024 Uiso 1 1 calc R U . . .
C35 C 0.7020(3) 0.68748(15) 0.2775(2) 0.0227(9) Uani 1 1 d . . . . .
C36 C 0.7783(3) 0.69962(15) 0.3393(2) 0.0237(9) Uani 1 1 d . . . . .
C37 C 0.8674(3) 0.67165(16) 0.3501(2) 0.0296(10) Uani 1 1 d . . . . .
C38 C 0.8709(3) 0.63002(17) 0.3023(2) 0.0330(11) Uani 1 1 d . . . . .
H38 H 0.930286 0.610598 0.309706 0.040 Uiso 1 1 calc R U . . .
C39 C 0.7921(3) 0.61527(16) 0.2441(2) 0.0279(10) Uani 1 1 d . . . . .
C40 C 0.7081(3) 0.64487(15) 0.2318(2) 0.0253(9) Uani 1 1 d . . . . .
H40 H 0.653647 0.636204 0.191704 0.030 Uiso 1 1 calc R U . . .
C41 C 0.9576(4) 0.68722(18) 0.4130(3) 0.0415(12) Uani 1 1 d . . . . .
C42 C 1.0488(4) 0.6544(2) 0.4105(3) 0.071(2) Uani 1 1 d . . . . .
H42A H 1.105663 0.667202 0.448245 0.107 Uiso 1 1 calc R U . . .
H42B H 1.063289 0.656147 0.359205 0.107 Uiso 1 1 calc R U . . .
H42C H 1.035645 0.618732 0.422476 0.107 Uiso 1 1 calc R U . . .
C43 C 0.9335(4) 0.68084(19) 0.4925(3) 0.0491(14) Uani 1 1 d . . . . .
H43A H 0.988985 0.693553 0.531678 0.074 Uiso 1 1 calc R U . . .
H43B H 0.922449 0.644529 0.501778 0.074 Uiso 1 1 calc R U . . .
H43C H 0.873661 0.700380 0.494831 0.074 Uiso 1 1 calc R U . . .
C44 C 0.9855(3) 0.74271(18) 0.4012(3) 0.0418(12) Uani 1 1 d . . . . .
H44A H 1.041066 0.752825 0.442410 0.063 Uiso 1 1 calc R U . . .
H44B H 0.928648 0.764957 0.401942 0.063 Uiso 1 1 calc R U . . .
H44C H 1.004903 0.746003 0.351748 0.063 Uiso 1 1 calc R U . . .
C45 C 0.7943(4) 0.56567(16) 0.1982(3) 0.0354(11) Uani 1 1 d . . . . .
C46 C 0.7369(4) 0.57152(18) 0.1172(3) 0.0451(13) Uani 1 1 d . . . . .
H46A H 0.747443 0.541344 0.087337 0.068 Uiso 1 1 calc R U . . .
H46B H 0.759519 0.602220 0.094421 0.068 Uiso 1 1 calc R U . . .
H46C H 0.666233 0.574823 0.117131 0.068 Uiso 1 1 calc R U . . .
C47 C 0.9001(5) 0.5509(3) 0.1929(4) 0.098(3) Uani 1 1 d . . . . .
H47A H 0.897690 0.523771 0.154683 0.147 Uiso 1 1 calc R U . . .
H47B H 0.936191 0.538680 0.242876 0.147 Uiso 1 1 calc R U . . .
H47C H 0.933843 0.580965 0.177661 0.147 Uiso 1 1 calc R U . . .
C48 C 0.7478(7) 0.5237(2) 0.2372(4) 0.096(3) Uani 1 1 d . . . . .
H48A H 0.746551 0.491766 0.208077 0.144 Uiso 1 1 calc R U . . .
H48B H 0.679999 0.533437 0.239381 0.144 Uiso 1 1 calc R U . . .
H48C H 0.786677 0.518606 0.289270 0.144 Uiso 1 1 calc R U . . .
C49 C 0.4346(3) 0.80806(14) 0.2897(2) 0.0202(8) Uani 1 1 d . . . . .
C50 C 0.4664(3) 0.83474(15) 0.3587(2) 0.0244(9) Uani 1 1 d . . . . .
C51 C 0.3988(3) 0.86807(15) 0.3829(2) 0.0292(10) Uani 1 1 d . . . . .
C52 C 0.3040(3) 0.87244(15) 0.3379(3) 0.0295(10) Uani 1 1 d . . . . .
H52 H 0.258749 0.895026 0.354270 0.035 Uiso 1 1 calc R U . . .
C53 C 0.2723(3) 0.84562(16) 0.2706(3) 0.0343(11) Uani 1 1 d . . . . .
C54 C 0.3393(3) 0.81328(15) 0.2471(3) 0.0283(10) Uani 1 1 d . . . . .
H54 H 0.319428 0.794354 0.201003 0.034 Uiso 1 1 calc R U . . .
C55 C 0.4322(4) 0.89950(19) 0.4579(3) 0.0453(13) Uani 1 1 d . . . . .
C56 C 0.4651(5) 0.8637(2) 0.5264(3) 0.0625(18) Uani 1 1 d . . . . .
H56A H 0.475865 0.883637 0.573966 0.094 Uiso 1 1 calc R U . . .
H56B H 0.526846 0.846578 0.522291 0.094 Uiso 1 1 calc R U . . .
H56C H 0.413663 0.837945 0.526966 0.094 Uiso 1 1 calc R U . . .
C57 C 0.5163(4) 0.93561(18) 0.4490(3) 0.0517(14) Uani 1 1 d . . . . .
H57A H 0.537489 0.955514 0.496176 0.078 Uiso 1 1 calc R U . . .
H57B H 0.493003 0.958932 0.405994 0.078 Uiso 1 1 calc R U . . .
H57C H 0.572204 0.915512 0.439280 0.078 Uiso 1 1 calc R U . . .
C58 C 0.3459(4) 0.9318(2) 0.4744(3) 0.0571(16) Uani 1 1 d . . . . .
H58A H 0.366912 0.949285 0.523691 0.086 Uiso 1 1 calc R U . . .
H58B H 0.289600 0.909337 0.476377 0.086 Uiso 1 1 calc R U . . .
H58C H 0.326110 0.957198 0.433687 0.086 Uiso 1 1 calc R U . . .
C59 C 0.1681(4) 0.85203(19) 0.2213(4) 0.0515(14) Uani 1 1 d . . . . .
C60 C 0.1014(4) 0.8820(3) 0.2665(5) 0.107(3) Uani 1 1 d . . . . .
H60A H 0.031721 0.877346 0.241343 0.161 Uiso 1 1 calc R U . . .
H60B H 0.118161 0.918460 0.267453 0.161 Uiso 1 1 calc R U . . .
H60C H 0.112364 0.868902 0.319038 0.161 Uiso 1 1 calc R U . . .
C61 C 0.1721(4) 0.8768(3) 0.1495(4) 0.090(2) Uani 1 1 d . . . . .
H61A H 0.201032 0.853239 0.117517 0.108 Uiso 1 1 calc R U . . .
H61B H 0.212900 0.907715 0.159536 0.108 Uiso 1 1 calc R U . . .
H61C H 0.104956 0.886111 0.122696 0.108 Uiso 1 1 calc R U . . .
C62 C 0.1176(4) 0.8000(2) 0.2079(4) 0.0682(18) Uani 1 1 d . . . . .
H62A H 0.048999 0.804536 0.179997 0.102 Uiso 1 1 calc R U . . .
H62B H 0.118197 0.783490 0.257246 0.102 Uiso 1 1 calc R U . . .
H62C H 0.153047 0.778408 0.177670 0.102 Uiso 1 1 calc R U . . .
C1SA C 0.7719(6) 0.5607(2) 0.4987(4) 0.0550(9) Uani 0.516(4) 1 d DG . P B 1
C2SA C 0.8183(6) 0.5756(2) 0.5722(4) 0.0550(9) Uani 0.516(4) 1 d G . P B 1
H2SA H 0.814987 0.610299 0.587643 0.066 Uiso 0.516(4) 1 calc R U P B 1
C3SA C 0.8694(5) 0.5398(3) 0.6232(3) 0.0550(9) Uani 0.516(4) 1 d G . P B 1
H3SA H 0.901116 0.549993 0.673533 0.066 Uiso 0.516(4) 1 calc R U P B 1
C4SA C 0.8742(5) 0.4891(2) 0.6007(3) 0.0550(9) Uani 0.516(4) 1 d G . P B 1
H4SA H 0.909216 0.464601 0.635561 0.066 Uiso 0.516(4) 1 calc R U P B 1
C5SA C 0.8279(6) 0.4742(2) 0.5271(4) 0.0550(9) Uani 0.516(4) 1 d G . P B 1
H5SA H 0.831188 0.439514 0.511698 0.066 Uiso 0.516(4) 1 calc R U P B 1
C6SA C 0.7767(5) 0.5100(3) 0.4761(3) 0.0550(9) Uani 0.516(4) 1 d G . P B 1
H6SA H 0.745060 0.499819 0.425807 0.066 Uiso 0.516(4) 1 calc R U P B 1
C7SA C 0.7092(10) 0.5985(5) 0.4453(9) 0.049(3) Uani 0.516(4) 1 d D . P B 1
H7S1 H 0.682257 0.581826 0.396114 0.074 Uiso 0.516(4) 1 calc R U P B 1
H7S2 H 0.654650 0.610383 0.468050 0.074 Uiso 0.516(4) 1 calc R U P B 1
H7S3 H 0.749963 0.627817 0.436993 0.074 Uiso 0.516(4) 1 calc R U P B 1
C1SB C 0.7944(5) 0.5483(3) 0.5047(4) 0.0550(9) Uani 0.484(4) 1 d DG . P B 2
C2SB C 0.8236(6) 0.5547(3) 0.5835(4) 0.0550(9) Uani 0.484(4) 1 d G . P B 2
H2SB H 0.787525 0.577012 0.609599 0.066 Uiso 0.484(4) 1 calc R U P B 2
C3SB C 0.9057(6) 0.5286(3) 0.6242(3) 0.0550(9) Uani 0.484(4) 1 d G . P B 2
H3SB H 0.925699 0.532979 0.678104 0.066 Uiso 0.484(4) 1 calc R U P B 2
C4SB C 0.9586(5) 0.4960(3) 0.5861(4) 0.0550(9) Uani 0.484(4) 1 d G . P B 2
H4SB H 1.014649 0.478115 0.613941 0.066 Uiso 0.484(4) 1 calc R U P B 2
C5SB C 0.9293(5) 0.4896(3) 0.5073(4) 0.0550(9) Uani 0.484(4) 1 d G . P B 2
H5SB H 0.965424 0.467284 0.481272 0.066 Uiso 0.484(4) 1 calc R U P B 2
C6SB C 0.8472(6) 0.5157(3) 0.4666(3) 0.0550(9) Uani 0.484(4) 1 d G . P B 2
H6SB H 0.827250 0.511316 0.412765 0.066 Uiso 0.484(4) 1 calc R U P B 2
C7SB C 0.7072(11) 0.5772(6) 0.4599(10) 0.049(3) Uani 0.484(4) 1 d D . P B 2
H7S4 H 0.697270 0.568011 0.405581 0.074 Uiso 0.484(4) 1 calc R U P B 2
H7S5 H 0.647778 0.568285 0.478846 0.074 Uiso 0.484(4) 1 calc R U P B 2
H7S6 H 0.719480 0.614058 0.465919 0.074 Uiso 0.484(4) 1 calc R U P B 2


_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 2.006(3) . ?
Zr1 O4 2.015(3) . ?
Zr1 O3 2.021(3) . ?
Zr1 O2 2.036(3) . ?
Zr1 C32 2.351(4) . ?
Zr1 C1 2.352(4) . ?
O1 C5 1.339(5) . ?
N1 C1 1.370(5) . ?
N1 C2 1.385(5) . ?
N1 C18 1.435(5) . ?
C1 N2 1.370(5) . ?
O2 C19 1.337(5) . ?
N2 C3 1.388(5) . ?
N2 C4 1.433(5) . ?
C2 C3 1.334(5) . ?
C2 H2 0.9500 . ?
O3 C36 1.339(5) . ?
N3 C32 1.361(5) . ?
N3 C33 1.381(5) . ?
N3 C49 1.440(5) . ?
C3 H3 0.9500 . ?
O4 C50 1.339(5) . ?
N4 C32 1.361(5) . ?
N4 C34 1.389(5) . ?
N4 C35 1.431(5) . ?
C4 C9 1.391(5) . ?
C4 C5 1.402(5) . ?
C5 C6 1.412(6) . ?
C6 C7 1.380(6) . ?
C6 C10 1.538(6) . ?
C7 C8 1.395(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.384(5) . ?
C8 C14 1.527(6) . ?
C9 H9 0.9500 . ?
C10 C13 1.518(9) . ?
C10 C11 1.543(7) . ?
C10 C12 1.545(8) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15A 1.483(11) . ?
C14 C16A 1.510(10) . ?
C14 C17 1.514(7) . ?
C14 C15 1.517(7) . ?
C14 C16 1.569(6) . ?
C14 C17A 1.592(10) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C18 C23 1.375(6) . ?
C18 C19 1.399(5) . ?
C19 C20 1.419(6) . ?
C20 C21 1.371(6) . ?
C20 C24 1.544(6) . ?
C21 C22 1.386(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.384(6) . ?
C22 C28 1.522(7) . ?
C23 H23 0.9500 . ?
C24 C26 1.527(7) . ?
C24 C27 1.535(6) . ?
C24 C25 1.540(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C30 1.533(10) . ?
C28 C31 1.534(9) . ?
C28 C29 1.535(7) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C33 C34 1.326(5) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C40 1.393(5) . ?
C35 C36 1.393(6) . ?
C36 C37 1.410(6) . ?
C37 C38 1.390(6) . ?
C37 C41 1.545(6) . ?
C38 C39 1.391(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.372(6) . ?
C39 C45 1.536(6) . ?
C40 H40 0.9500 . ?
C41 C44 1.526(7) . ?
C41 C42 1.533(6) . ?
C41 C43 1.535(7) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.503(6) . ?
C45 C48 1.513(7) . ?
C45 C47 1.534(7) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C54 1.381(6) . ?
C49 C50 1.403(5) . ?
C50 C51 1.410(6) . ?
C51 C52 1.389(6) . ?
C51 C55 1.554(6) . ?
C52 C53 1.380(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.382(6) . ?
C53 C59 1.530(7) . ?
C54 H54 0.9500 . ?
C55 C57 1.531(8) . ?
C55 C56 1.532(6) . ?
C55 C58 1.540(6) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C61 1.449(9) . ?
C59 C62 1.524(7) . ?
C59 C60 1.558(8) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C1SA C2SA 1.3900 . ?
C1SA C6SA 1.3900 . ?
C1SA C7SA 1.511(11) . ?
C2SA C3SA 1.3900 . ?
C2SA H2SA 0.9500 . ?
C3SA C4SA 1.3900 . ?
C3SA H3SA 0.9500 . ?
C4SA C5SA 1.3900 . ?
C4SA H4SA 0.9500 . ?
C5SA C6SA 1.3900 . ?
C5SA H5SA 0.9500 . ?
C6SA H6SA 0.9500 . ?
C7SA H7S1 0.9800 . ?
C7SA H7S2 0.9800 . ?
C7SA H7S3 0.9800 . ?
C1SB C2SB 1.3900 . ?
C1SB C6SB 1.3900 . ?
C1SB C7SB 1.501(12) . ?
C2SB C3SB 1.3900 . ?
C2SB H2SB 0.9500 . ?
C3SB C4SB 1.3900 . ?
C3SB H3SB 0.9500 . ?
C4SB C5SB 1.3900 . ?
C4SB H4SB 0.9500 . ?
C5SB C6SB 1.3900 . ?
C5SB H5SB 0.9500 . ?
C6SB H6SB 0.9500 . ?
C7SB H7S4 0.9800 . ?
C7SB H7S5 0.9800 . ?
C7SB H7S6 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 O4 93.46(13) . . ?
O1 Zr1 O3 111.97(11) . . ?
O4 Zr1 O3 139.70(11) . . ?
O1 Zr1 O2 142.81(11) . . ?
O4 Zr1 O2 87.22(12) . . ?
O3 Zr1 O2 89.95(11) . . ?
O1 Zr1 C32 87.25(12) . . ?
O4 Zr1 C32 75.51(12) . . ?
O3 Zr1 C32 75.11(12) . . ?
O2 Zr1 C32 128.48(12) . . ?
O1 Zr1 C1 74.21(12) . . ?
O4 Zr1 C1 127.97(12) . . ?
O3 Zr1 C1 89.96(12) . . ?
O2 Zr1 C1 76.24(12) . . ?
C32 Zr1 C1 149.99(13) . . ?
C5 O1 Zr1 147.1(3) . . ?
C1 N1 C2 110.3(3) . . ?
C1 N1 C18 125.6(3) . . ?
C2 N1 C18 123.9(3) . . ?
N1 C1 N2 104.6(3) . . ?
N1 C1 Zr1 126.1(3) . . ?
N2 C1 Zr1 128.7(3) . . ?
C19 O2 Zr1 138.5(2) . . ?
C1 N2 C3 110.1(3) . . ?
C1 N2 C4 126.2(3) . . ?
C3 N2 C4 123.7(3) . . ?
C3 C2 N1 107.5(3) . . ?
C3 C2 H2 126.3 . . ?
N1 C2 H2 126.3 . . ?
C36 O3 Zr1 142.3(3) . . ?
C32 N3 C33 110.5(3) . . ?
C32 N3 C49 125.2(3) . . ?
C33 N3 C49 124.2(3) . . ?
C2 C3 N2 107.5(3) . . ?
C2 C3 H3 126.3 . . ?
N2 C3 H3 126.3 . . ?
C50 O4 Zr1 140.8(3) . . ?
C32 N4 C34 110.5(3) . . ?
C32 N4 C35 125.5(3) . . ?
C34 N4 C35 124.0(3) . . ?
C9 C4 C5 120.9(4) . . ?
C9 C4 N2 119.0(3) . . ?
C5 C4 N2 120.1(3) . . ?
O1 C5 C4 120.4(4) . . ?
O1 C5 C6 121.0(4) . . ?
C4 C5 C6 118.6(4) . . ?
C7 C6 C5 118.2(4) . . ?
C7 C6 C10 121.4(4) . . ?
C5 C6 C10 120.4(4) . . ?
C6 C7 C8 124.2(4) . . ?
C6 C7 H7 117.9 . . ?
C8 C7 H7 117.9 . . ?
C9 C8 C7 116.6(4) . . ?
C9 C8 C14 123.2(4) . . ?
C7 C8 C14 120.2(4) . . ?
C8 C9 C4 121.4(4) . . ?
C8 C9 H9 119.3 . . ?
C4 C9 H9 119.3 . . ?
C13 C10 C6 110.1(5) . . ?
C13 C10 C11 108.6(5) . . ?
C6 C10 C11 111.0(4) . . ?
C13 C10 C12 111.9(5) . . ?
C6 C10 C12 108.4(4) . . ?
C11 C10 C12 106.7(5) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15A C14 C16A 113.7(8) . . ?
C17 C14 C15 110.5(4) . . ?
C15A C14 C8 109.5(7) . . ?
C16A C14 C8 114.0(7) . . ?
C17 C14 C8 109.2(4) . . ?
C15 C14 C8 113.1(4) . . ?
C17 C14 C16 107.8(4) . . ?
C15 C14 C16 106.3(4) . . ?
C8 C14 C16 109.8(4) . . ?
C15A C14 C17A 107.9(7) . . ?
C16A C14 C17A 105.5(7) . . ?
C8 C14 C17A 105.8(6) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C15A H15D 109.5 . . ?
C14 C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C14 C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C14 C16A H16D 109.5 . . ?
C14 C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C14 C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C14 C17A H17D 109.5 . . ?
C14 C17A H17E 109.5 . . ?
H17D C17A H17E 109.5 . . ?
C14 C17A H17F 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C23 C18 C19 120.9(4) . . ?
C23 C18 N1 118.0(3) . . ?
C19 C18 N1 121.1(4) . . ?
O2 C19 C18 120.7(4) . . ?
O2 C19 C20 120.9(4) . . ?
C18 C19 C20 118.4(4) . . ?
C21 C20 C19 118.0(4) . . ?
C21 C20 C24 121.4(4) . . ?
C19 C20 C24 120.5(4) . . ?
C20 C21 C22 124.3(4) . . ?
C20 C21 H21 117.9 . . ?
C22 C21 H21 117.9 . . ?
C23 C22 C21 116.6(4) . . ?
C23 C22 C28 122.6(4) . . ?
C21 C22 C28 120.7(4) . . ?
C18 C23 C22 121.7(4) . . ?
C18 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C26 C24 C27 107.6(4) . . ?
C26 C24 C25 110.9(4) . . ?
C27 C24 C25 107.3(4) . . ?
C26 C24 C20 109.8(4) . . ?
C27 C24 C20 111.4(4) . . ?
C25 C24 C20 109.8(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C22 C28 C30 108.3(6) . . ?
C22 C28 C31 109.9(5) . . ?
C30 C28 C31 111.6(6) . . ?
C22 C28 C29 111.8(4) . . ?
C30 C28 C29 109.5(5) . . ?
C31 C28 C29 105.9(6) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N3 C32 N4 104.4(3) . . ?
N3 C32 Zr1 127.6(3) . . ?
N4 C32 Zr1 127.3(3) . . ?
C34 C33 N3 107.6(3) . . ?
C34 C33 H33 126.2 . . ?
N3 C33 H33 126.2 . . ?
C33 C34 N4 107.0(3) . . ?
C33 C34 H34 126.5 . . ?
N4 C34 H34 126.5 . . ?
C40 C35 C36 121.1(4) . . ?
C40 C35 N4 118.3(4) . . ?
C36 C35 N4 120.6(3) . . ?
O3 C36 C35 120.4(4) . . ?
O3 C36 C37 120.7(4) . . ?
C35 C36 C37 118.9(4) . . ?
C38 C37 C36 117.7(4) . . ?
C38 C37 C41 121.7(4) . . ?
C36 C37 C41 120.7(4) . . ?
C37 C38 C39 123.5(4) . . ?
C37 C38 H38 118.2 . . ?
C39 C38 H38 118.2 . . ?
C40 C39 C38 117.7(4) . . ?
C40 C39 C45 120.1(4) . . ?
C38 C39 C45 122.0(4) . . ?
C39 C40 C35 120.7(4) . . ?
C39 C40 H40 119.6 . . ?
C35 C40 H40 119.6 . . ?
C44 C41 C42 107.1(5) . . ?
C44 C41 C43 110.0(4) . . ?
C42 C41 C43 107.9(4) . . ?
C44 C41 C37 109.8(4) . . ?
C42 C41 C37 111.9(4) . . ?
C43 C41 C37 110.2(4) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C48 109.1(5) . . ?
C46 C45 C47 106.3(5) . . ?
C48 C45 C47 110.5(5) . . ?
C46 C45 C39 111.2(4) . . ?
C48 C45 C39 107.9(4) . . ?
C47 C45 C39 111.8(4) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C54 C49 C50 121.3(4) . . ?
C54 C49 N3 118.4(4) . . ?
C50 C49 N3 120.3(3) . . ?
O4 C50 C49 120.9(4) . . ?
O4 C50 C51 121.0(4) . . ?
C49 C50 C51 118.1(4) . . ?
C52 C51 C50 118.6(4) . . ?
C52 C51 C55 121.8(4) . . ?
C50 C51 C55 119.7(4) . . ?
C53 C52 C51 123.3(4) . . ?
C53 C52 H52 118.4 . . ?
C51 C52 H52 118.4 . . ?
C52 C53 C54 117.7(4) . . ?
C52 C53 C59 122.1(4) . . ?
C54 C53 C59 120.1(4) . . ?
C49 C54 C53 121.0(4) . . ?
C49 C54 H54 119.5 . . ?
C53 C54 H54 119.5 . . ?
C57 C55 C56 110.8(5) . . ?
C57 C55 C58 108.6(4) . . ?
C56 C55 C58 106.9(4) . . ?
C57 C55 C51 109.3(4) . . ?
C56 C55 C51 110.5(4) . . ?
C58 C55 C51 110.7(4) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C61 C59 C62 111.1(5) . . ?
C61 C59 C53 110.5(5) . . ?
C62 C59 C53 109.7(4) . . ?
C61 C59 C60 111.9(6) . . ?
C62 C59 C60 103.1(5) . . ?
C53 C59 C60 110.2(5) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C2SA C1SA C6SA 120.0 . . ?
C2SA C1SA C7SA 120.1(8) . . ?
C6SA C1SA C7SA 119.7(8) . . ?
C3SA C2SA C1SA 120.0 . . ?
C3SA C2SA H2SA 120.0 . . ?
C1SA C2SA H2SA 120.0 . . ?
C2SA C3SA C4SA 120.0 . . ?
C2SA C3SA H3SA 120.0 . . ?
C4SA C3SA H3SA 120.0 . . ?
C5SA C4SA C3SA 120.0 . . ?
C5SA C4SA H4SA 120.0 . . ?
C3SA C4SA H4SA 120.0 . . ?
C6SA C5SA C4SA 120.0 . . ?
C6SA C5SA H5SA 120.0 . . ?
C4SA C5SA H5SA 120.0 . . ?
C5SA C6SA C1SA 120.0 . . ?
C5SA C6SA H6SA 120.0 . . ?
C1SA C6SA H6SA 120.0 . . ?
C1SA C7SA H7S1 109.5 . . ?
C1SA C7SA H7S2 109.5 . . ?
H7S1 C7SA H7S2 109.5 . . ?
C1SA C7SA H7S3 109.5 . . ?
H7S1 C7SA H7S3 109.5 . . ?
H7S2 C7SA H7S3 109.5 . . ?
C2SB C1SB C6SB 120.0 . . ?
C2SB C1SB C7SB 120.5(9) . . ?
C6SB C1SB C7SB 119.5(9) . . ?
C3SB C2SB C1SB 120.0 . . ?
C3SB C2SB H2SB 120.0 . . ?
C1SB C2SB H2SB 120.0 . . ?
C2SB C3SB C4SB 120.0 . . ?
C2SB C3SB H3SB 120.0 . . ?
C4SB C3SB H3SB 120.0 . . ?
C3SB C4SB C5SB 120.0 . . ?
C3SB C4SB H4SB 120.0 . . ?
C5SB C4SB H4SB 120.0 . . ?
C4SB C5SB C6SB 120.0 . . ?
C4SB C5SB H5SB 120.0 . . ?
C6SB C5SB H5SB 120.0 . . ?
C5SB C6SB C1SB 120.0 . . ?
C5SB C6SB H6SB 120.0 . . ?
C1SB C6SB H6SB 120.0 . . ?
C1SB C7SB H7S4 109.5 . . ?
C1SB C7SB H7S5 109.5 . . ?
H7S4 C7SB H7S5 109.5 . . ?
C1SB C7SB H7S6 109.5 . . ?
H7S4 C7SB H7S6 109.5 . . ?
H7S5 C7SB H7S6 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
C2 N1 C1 N2 -1.0(4) . . . . ?
C18 N1 C1 N2 174.3(3) . . . . ?
C2 N1 C1 Zr1 170.8(3) . . . . ?
C18 N1 C1 Zr1 -13.9(5) . . . . ?
N1 C1 N2 C3 0.7(4) . . . . ?
Zr1 C1 N2 C3 -170.8(3) . . . . ?
N1 C1 N2 C4 -179.8(3) . . . . ?
Zr1 C1 N2 C4 8.7(5) . . . . ?
C1 N1 C2 C3 0.9(4) . . . . ?
C18 N1 C2 C3 -174.5(3) . . . . ?
N1 C2 C3 N2 -0.4(4) . . . . ?
C1 N2 C3 C2 -0.2(4) . . . . ?
C4 N2 C3 C2 -179.8(3) . . . . ?
C1 N2 C4 C9 164.6(4) . . . . ?
C3 N2 C4 C9 -16.0(5) . . . . ?
C1 N2 C4 C5 -15.0(5) . . . . ?
C3 N2 C4 C5 164.5(4) . . . . ?
Zr1 O1 C5 C4 19.8(7) . . . . ?
Zr1 O1 C5 C6 -159.5(4) . . . . ?
C9 C4 C5 O1 -175.3(4) . . . . ?
N2 C4 C5 O1 4.3(6) . . . . ?
C9 C4 C5 C6 4.1(6) . . . . ?
N2 C4 C5 C6 -176.4(4) . . . . ?
O1 C5 C6 C7 176.2(4) . . . . ?
C4 C5 C6 C7 -3.2(6) . . . . ?
O1 C5 C6 C10 -2.8(7) . . . . ?
C4 C5 C6 C10 177.9(4) . . . . ?
C5 C6 C7 C8 0.0(7) . . . . ?
C10 C6 C7 C8 179.0(5) . . . . ?
C6 C7 C8 C9 2.2(6) . . . . ?
C6 C7 C8 C14 -175.1(4) . . . . ?
C7 C8 C9 C4 -1.3(6) . . . . ?
C14 C8 C9 C4 175.9(4) . . . . ?
C5 C4 C9 C8 -1.8(6) . . . . ?
N2 C4 C9 C8 178.7(3) . . . . ?
C7 C6 C10 C13 122.7(5) . . . . ?
C5 C6 C10 C13 -58.4(6) . . . . ?
C7 C6 C10 C11 2.3(8) . . . . ?
C5 C6 C10 C11 -178.7(5) . . . . ?
C7 C6 C10 C12 -114.6(5) . . . . ?
C5 C6 C10 C12 64.3(7) . . . . ?
C9 C8 C14 C15A 63.1(8) . . . . ?
C7 C8 C14 C15A -119.8(7) . . . . ?
C9 C8 C14 C16A -168.3(8) . . . . ?
C7 C8 C14 C16A 8.8(9) . . . . ?
C9 C8 C14 C17 -113.0(5) . . . . ?
C7 C8 C14 C17 64.1(5) . . . . ?
C9 C8 C14 C15 10.5(6) . . . . ?
C7 C8 C14 C15 -172.4(4) . . . . ?
C9 C8 C14 C16 129.0(4) . . . . ?
C7 C8 C14 C16 -53.8(5) . . . . ?
C9 C8 C14 C17A -52.9(7) . . . . ?
C7 C8 C14 C17A 124.2(7) . . . . ?
C1 N1 C18 C23 -157.1(4) . . . . ?
C2 N1 C18 C23 17.5(6) . . . . ?
C1 N1 C18 C19 23.2(6) . . . . ?
C2 N1 C18 C19 -162.1(4) . . . . ?
Zr1 O2 C19 C18 -39.9(6) . . . . ?
Zr1 O2 C19 C20 141.5(3) . . . . ?
C23 C18 C19 O2 179.9(4) . . . . ?
N1 C18 C19 O2 -0.4(6) . . . . ?
C23 C18 C19 C20 -1.4(6) . . . . ?
N1 C18 C19 C20 178.2(3) . . . . ?
O2 C19 C20 C21 179.1(4) . . . . ?
C18 C19 C20 C21 0.4(6) . . . . ?
O2 C19 C20 C24 0.0(6) . . . . ?
C18 C19 C20 C24 -178.6(4) . . . . ?
C19 C20 C21 C22 -0.1(7) . . . . ?
C24 C20 C21 C22 178.9(4) . . . . ?
C20 C21 C22 C23 0.7(7) . . . . ?
C20 C21 C22 C28 178.2(5) . . . . ?
C19 C18 C23 C22 2.1(7) . . . . ?
N1 C18 C23 C22 -177.5(4) . . . . ?
C21 C22 C23 C18 -1.7(7) . . . . ?
C28 C22 C23 C18 -179.1(5) . . . . ?
C21 C20 C24 C26 -118.3(5) . . . . ?
C19 C20 C24 C26 60.7(5) . . . . ?
C21 C20 C24 C27 0.8(6) . . . . ?
C19 C20 C24 C27 179.8(4) . . . . ?
C21 C20 C24 C25 119.5(5) . . . . ?
C19 C20 C24 C25 -61.4(5) . . . . ?
C23 C22 C28 C30 92.7(6) . . . . ?
C21 C22 C28 C30 -84.6(6) . . . . ?
C23 C22 C28 C31 -29.3(8) . . . . ?
C21 C22 C28 C31 153.4(6) . . . . ?
C23 C22 C28 C29 -146.6(5) . . . . ?
C21 C22 C28 C29 36.1(8) . . . . ?
C33 N3 C32 N4 -0.7(4) . . . . ?
C49 N3 C32 N4 174.6(3) . . . . ?
C33 N3 C32 Zr1 169.7(3) . . . . ?
C49 N3 C32 Zr1 -15.0(5) . . . . ?
C34 N4 C32 N3 0.5(4) . . . . ?
C35 N4 C32 N3 -179.4(3) . . . . ?
C34 N4 C32 Zr1 -169.9(3) . . . . ?
C35 N4 C32 Zr1 10.2(5) . . . . ?
C32 N3 C33 C34 0.7(4) . . . . ?
C49 N3 C33 C34 -174.7(3) . . . . ?
N3 C33 C34 N4 -0.3(4) . . . . ?
C32 N4 C34 C33 -0.1(4) . . . . ?
C35 N4 C34 C33 179.8(3) . . . . ?
C32 N4 C35 C40 158.0(4) . . . . ?
C34 N4 C35 C40 -21.8(6) . . . . ?
C32 N4 C35 C36 -24.4(6) . . . . ?
C34 N4 C35 C36 155.7(4) . . . . ?
Zr1 O3 C36 C35 28.6(6) . . . . ?
Zr1 O3 C36 C37 -152.0(3) . . . . ?
C40 C35 C36 O3 -173.3(4) . . . . ?
N4 C35 C36 O3 9.2(6) . . . . ?
C40 C35 C36 C37 7.3(6) . . . . ?
N4 C35 C36 C37 -170.2(4) . . . . ?
O3 C36 C37 C38 174.7(4) . . . . ?
C35 C36 C37 C38 -5.9(6) . . . . ?
O3 C36 C37 C41 -5.5(6) . . . . ?
C35 C36 C37 C41 173.9(4) . . . . ?
C36 C37 C38 C39 1.1(7) . . . . ?
C41 C37 C38 C39 -178.8(4) . . . . ?
C37 C38 C39 C40 2.7(7) . . . . ?
C37 C38 C39 C45 -173.0(4) . . . . ?
C38 C39 C40 C35 -1.4(6) . . . . ?
C45 C39 C40 C35 174.4(4) . . . . ?
C36 C35 C40 C39 -3.6(6) . . . . ?
N4 C35 C40 C39 174.0(4) . . . . ?
C38 C37 C41 C44 123.1(5) . . . . ?
C36 C37 C41 C44 -56.8(6) . . . . ?
C38 C37 C41 C42 4.4(7) . . . . ?
C36 C37 C41 C42 -175.5(5) . . . . ?
C38 C37 C41 C43 -115.6(5) . . . . ?
C36 C37 C41 C43 64.5(5) . . . . ?
C40 C39 C45 C46 36.5(6) . . . . ?
C38 C39 C45 C46 -147.9(5) . . . . ?
C40 C39 C45 C48 -83.0(6) . . . . ?
C38 C39 C45 C48 92.6(6) . . . . ?
C40 C39 C45 C47 155.2(5) . . . . ?
C38 C39 C45 C47 -29.2(7) . . . . ?
C32 N3 C49 C54 -157.9(4) . . . . ?
C33 N3 C49 C54 16.8(5) . . . . ?
C32 N3 C49 C50 21.4(6) . . . . ?
C33 N3 C49 C50 -163.8(4) . . . . ?
Zr1 O4 C50 C49 -37.6(6) . . . . ?
Zr1 O4 C50 C51 143.3(4) . . . . ?
C54 C49 C50 O4 179.6(4) . . . . ?
N3 C49 C50 O4 0.2(6) . . . . ?
C54 C49 C50 C51 -1.3(6) . . . . ?
N3 C49 C50 C51 179.4(3) . . . . ?
O4 C50 C51 C52 179.8(4) . . . . ?
C49 C50 C51 C52 0.7(6) . . . . ?
O4 C50 C51 C55 0.9(6) . . . . ?
C49 C50 C51 C55 -178.3(4) . . . . ?
C50 C51 C52 C53 0.2(6) . . . . ?
C55 C51 C52 C53 179.2(4) . . . . ?
C51 C52 C53 C54 -0.6(7) . . . . ?
C51 C52 C53 C59 -178.7(4) . . . . ?
C50 C49 C54 C53 0.9(6) . . . . ?
N3 C49 C54 C53 -179.7(4) . . . . ?
C52 C53 C54 C49 0.0(6) . . . . ?
C59 C53 C54 C49 178.2(4) . . . . ?
C52 C51 C55 C57 -116.6(5) . . . . ?
C50 C51 C55 C57 62.3(5) . . . . ?
C52 C51 C55 C56 121.2(5) . . . . ?
C50 C51 C55 C56 -59.9(6) . . . . ?
C52 C51 C55 C58 2.9(6) . . . . ?
C50 C51 C55 C58 -178.2(4) . . . . ?
C52 C53 C59 C61 111.8(6) . . . . ?
C54 C53 C59 C61 -66.3(6) . . . . ?
C52 C53 C59 C62 -125.3(5) . . . . ?
C54 C53 C59 C62 56.6(7) . . . . ?
C52 C53 C59 C60 -12.4(7) . . . . ?
C54 C53 C59 C60 169.5(5) . . . . ?
C6SA C1SA C2SA C3SA 0.0 . . . . ?
C7SA C1SA C2SA C3SA 174.9(9) . . . . ?
C1SA C2SA C3SA C4SA 0.0 . . . . ?
C2SA C3SA C4SA C5SA 0.0 . . . . ?
C3SA C4SA C5SA C6SA 0.0 . . . . ?
C4SA C5SA C6SA C1SA 0.0 . . . . ?
C2SA C1SA C6SA C5SA 0.0 . . . . ?
C7SA C1SA C6SA C5SA -174.9(9) . . . . ?
C6SB C1SB C2SB C3SB 0.0 . . . . ?
C7SB C1SB C2SB C3SB -178.7(9) . . . . ?
C1SB C2SB C3SB C4SB 0.0 . . . . ?
C2SB C3SB C4SB C5SB 0.0 . . . . ?
C3SB C4SB C5SB C6SB 0.0 . . . . ?
C4SB C5SB C6SB C1SB 0.0 . . . . ?
C2SB C1SB C6SB C5SB 0.0 . . . . ?
C7SB C1SB C6SB C5SB 178.7(9) . . . . ?

_refine_diff_density_max         0.806
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.075


_chemical_properties_physical    ', Air-sensitive'
