# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_032521a_yufang
_database_code_depnum_ccdc_archive 'CCDC 2269062'
loop_
_audit_author_name
_audit_author_address
'Dr. Shek-Man Yiu '
;City University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2023-11-24 deposited with the CCDC.	2023-11-28 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         ?
_chemical_formula_sum            'C90 H75 D18 F N2 O2 Ti2'
_chemical_formula_weight         1367.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
D D 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                   32.1820(9)
_cell_length_b                   9.9605(3)
_cell_length_c                   25.7143(7)
_cell_angle_alpha                90
_cell_angle_beta                 116.4050(10)
_cell_angle_gamma                90
_cell_volume                     7382.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9708
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      74.83

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_F_000             2864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    2.243
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6043
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro focus'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7564
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.066
_diffrn_reflns_theta_max         75.037
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7564
_reflns_number_gt                6997
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Apex3'
_computing_cell_refinement       'Bruker Saint'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  
'SHELXL-2016/6 (Sheldrick, 2016), olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_molecular_graphics    
'Bruker Apex3, Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  
'Bruker Apex3, Olex2 1.5-dev (Dolomanov et al., 2009)'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0800P)²+11.5202P] 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         7564
_refine_ls_number_parameters     446
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0517
_refine_ls_wR_factor_ref         0.1513
_refine_ls_wR_factor_gt          0.1480
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.070
_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
Ti1 Ti 0.56557(2) 0.16783(4) 0.38789(2) 0.01984(12) Uani 1 1 d . . . . .
F1 F 0.500000 0.05487(17) 0.250000 0.0317(4) Uani 1 2 d S T P . .
O1 O 0.60234(5) 0.15946(13) 0.46651(6) 0.0222(3) Uani 1 1 d . . . . .
N1 N 0.57505(6) 0.38833(17) 0.40504(7) 0.0208(3) Uani 1 1 d . . . . .
C1 C 0.62762(7) 0.2295(2) 0.51462(8) 0.0207(4) Uani 1 1 d . . . . .
C2 C 0.65340(7) 0.1591(2) 0.56730(9) 0.0233(4) Uani 1 1 d . . . . .
C3 C 0.68024(7) 0.2354(2) 0.61587(9) 0.0264(4) Uani 1 1 d . . . . .
H3 H 0.697548 0.190275 0.651625 0.032 Uiso 1 1 calc R U . . .
C4 C 0.68315(7) 0.3755(2) 0.61495(9) 0.0254(4) Uani 1 1 d . . . . .
C5 C 0.65735(7) 0.4397(2) 0.56294(9) 0.0256(4) Uani 1 1 d . . . . .
H5 H 0.659173 0.534687 0.561497 0.031 Uiso 1 1 calc R U . . .
C6 C 0.62824(7) 0.3700(2) 0.51156(8) 0.0217(4) Uani 1 1 d . . . . .
C7 C 0.59987(7) 0.4483(2) 0.45801(8) 0.0222(4) Uani 1 1 d . . . . .
C8 C 0.59815(9) 0.5883(2) 0.46262(10) 0.0329(5) Uani 1 1 d . . . . .
H8 H 0.613864 0.629265 0.499692 0.040 Uiso 1 1 calc R U . . .
C9 C 0.57433(10) 0.6673(2) 0.41487(11) 0.0372(6) Uani 1 1 d . . . . .
H9 H 0.574041 0.762124 0.418527 0.045 Uiso 1 1 calc R U . . .
C10 C 0.55073(8) 0.6065(2) 0.36129(9) 0.0311(5) Uani 1 1 d . . . . .
H10 H 0.534498 0.659219 0.327410 0.037 Uiso 1 1 calc R U . . .
C11 C 0.55106(7) 0.4677(2) 0.35765(8) 0.0216(4) Uani 1 1 d . . . . .
C12 C 0.52463(7) 0.3963(2) 0.30175(8) 0.0228(4) Uani 1 1 d . . . . .
C13 C 0.52540(7) 0.2558(2) 0.30330(8) 0.0220(4) Uani 1 1 d . . . . .
C14 C 0.500000 0.1946(3) 0.250000 0.0249(6) Uani 1 2 d S T P . .
C15 C 0.500000 0.4665(3) 0.250000 0.0239(6) Uani 1 2 d S T P . .
H15 H 0.499999 0.561829 0.250001 0.029 Uiso 1 2 calc R U P . .
C16 C 0.65235(8) 0.0053(2) 0.57142(9) 0.0291(5) Uani 1 1 d . . . . .
C17 C 0.67212(9) -0.0588(2) 0.53283(11) 0.0376(5) Uani 1 1 d . . . . .
H17A H 0.673653 -0.156393 0.538064 0.056 Uiso 1 1 calc R U . . .
H17B H 0.703343 -0.023555 0.543728 0.056 Uiso 1 1 calc R U . . .
H17C H 0.651998 -0.037192 0.492070 0.056 Uiso 1 1 calc R U . . .
C18 C 0.60272(9) -0.0458(3) 0.55207(11) 0.0395(6) Uani 1 1 d . . . . .
H18A H 0.603359 -0.142795 0.558885 0.059 Uiso 1 1 calc R U . . .
H18B H 0.584178 -0.027413 0.510614 0.059 Uiso 1 1 calc R U . . .
H18C H 0.588912 -0.000014 0.574342 0.059 Uiso 1 1 calc R U . . .
C19 C 0.68158(11) -0.0432(3) 0.63364(11) 0.0445(7) Uani 1 1 d . . . . .
H19A H 0.679959 -0.141272 0.634961 0.067 Uiso 1 1 calc R U . . .
H19B H 0.669600 -0.003764 0.659218 0.067 Uiso 1 1 calc R U . . .
H19C H 0.713895 -0.015488 0.646626 0.067 Uiso 1 1 calc R U . . .
C20 C 0.71420(8) 0.4501(2) 0.67110(10) 0.0317(5) Uani 1 1 d . . . . .
C21 C 0.71164(13) 0.6008(3) 0.66330(13) 0.0548(8) Uani 1 1 d . . . . .
H21A H 0.731175 0.643984 0.700492 0.082 Uiso 1 1 calc R U . . .
H21B H 0.679454 0.630414 0.649700 0.082 Uiso 1 1 calc R U . . .
H21C H 0.722635 0.625557 0.634660 0.082 Uiso 1 1 calc R U . . .
C22 C 0.69787(11) 0.4165(3) 0.71764(12) 0.0475(7) Uani 1 1 d . . . . .
H22A H 0.716942 0.465521 0.753446 0.071 Uiso 1 1 calc R U . . .
H22B H 0.700992 0.319753 0.725452 0.071 Uiso 1 1 calc R U . . .
H22C H 0.665311 0.442741 0.703597 0.071 Uiso 1 1 calc R U . . .
C23 C 0.76424(10) 0.4026(3) 0.69306(13) 0.0495(7) Uani 1 1 d . . . . .
H23A H 0.783970 0.450207 0.729004 0.074 Uiso 1 1 calc R U . . .
H23B H 0.775024 0.421194 0.663640 0.074 Uiso 1 1 calc R U . . .
H23C H 0.765880 0.305837 0.700640 0.074 Uiso 1 1 calc R U . . .
C24 C 0.51028(8) 0.0530(2) 0.38768(10) 0.0324(5) Uani 1 1 d . . . . .
H24A H 0.490452 0.013801 0.349110 0.039 Uiso 1 1 calc R U . . .
H24B H 0.521077 -0.018431 0.417590 0.039 Uiso 1 1 calc R U . . .
C25 C 0.48731(8) 0.1648(2) 0.40260(11) 0.0333(5) Uani 1 1 d . . . . .
C26 C 0.45107(10) 0.2366(4) 0.35961(14) 0.0515(8) Uani 1 1 d . . . . .
H26 H 0.439735 0.209583 0.320230 0.062 Uiso 1 1 calc R U . . .
C27 C 0.43126(14) 0.3465(4) 0.3731(2) 0.0730(13) Uani 1 1 d . . . . .
H27 H 0.406557 0.393292 0.342960 0.088 Uiso 1 1 calc R U . . .
C28 C 0.44685(15) 0.3882(4) 0.4293(2) 0.0719(12) Uani 1 1 d . . . . .
H28 H 0.433240 0.463815 0.438264 0.086 Uiso 1 1 calc R U . . .
C29 C 0.48242(13) 0.3195(4) 0.47273(18) 0.0599(9) Uani 1 1 d . . . . .
H29 H 0.493523 0.347735 0.511921 0.072 Uiso 1 1 calc R U . . .
C30 C 0.50207(9) 0.2095(3) 0.45953(13) 0.0413(6) Uani 1 1 d . . . . .
H30 H 0.526416 0.162696 0.490172 0.050 Uiso 1 1 calc R U . . .
C31 C 0.60699(8) 0.0450(2) 0.36283(10) 0.0315(5) Uani 1 1 d . . . . .
H31A H 0.623249 -0.026548 0.391438 0.038 Uiso 1 1 calc R U . . .
H31B H 0.589427 0.005727 0.323664 0.038 Uiso 1 1 calc R U . . .
C32 C 0.63832(8) 0.1547(2) 0.36392(10) 0.0309(5) Uani 1 1 d . . . . .
C33 C 0.67670(9) 0.1929(3) 0.41542(12) 0.0394(6) Uani 1 1 d . . . . .
H33 H 0.684122 0.142856 0.449881 0.047 Uiso 1 1 calc R U . . .
C34 C 0.70399(12) 0.3018(4) 0.41715(16) 0.0555(8) Uani 1 1 d . . . . .
H34 H 0.729792 0.325155 0.452640 0.067 Uiso 1 1 calc R U . . .
C35 C 0.69426(13) 0.3764(4) 0.36835(18) 0.0621(9) Uani 1 1 d . . . . .
H35 H 0.712983 0.451423 0.369842 0.075 Uiso 1 1 calc R U . . .
C36 C 0.65689(12) 0.3410(4) 0.31700(17) 0.0615(10) Uani 1 1 d . . . . .
H36 H 0.649783 0.392130 0.282890 0.074 Uiso 1 1 calc R U . . .
C37 C 0.62963(10) 0.2315(3) 0.31480(12) 0.0456(7) Uani 1 1 d . . . . .
H37 H 0.604330 0.208007 0.278850 0.055 Uiso 1 1 calc R U . . .
C38 C 0.61088(19) 0.1150(4) 0.7119(3) 0.107(2) Uani 1 1 d D . . . .
D38 D 0.618417 0.027262 0.704351 0.128 Uiso 1 1 calc R U . . .
C39 C 0.58080(18) 0.1906(5) 0.6675(2) 0.0983(18) Uani 1 1 d D . . . .
D39 D 0.568145 0.156943 0.628961 0.118 Uiso 1 1 calc R U . . .
C40 C 0.56858(13) 0.3148(5) 0.6780(2) 0.0859(16) Uani 1 1 d D . . . .
D40 D 0.546978 0.367200 0.646796 0.103 Uiso 1 1 calc R U . . .
C41 C 0.58739(14) 0.3640(4) 0.7332(2) 0.0829(15) Uani 1 1 d D . . . .
D41 D 0.578971 0.450792 0.740554 0.099 Uiso 1 1 calc R U . . .
C42 C 0.61847(17) 0.2880(6) 0.77814(19) 0.0955(17) Uani 1 1 d D . . . .
D42 D 0.631621 0.321836 0.816699 0.115 Uiso 1 1 calc R U . . .
C43 C 0.63047(17) 0.1627(5) 0.7670(3) 0.101(2) Uani 1 1 d D . . . .
D43 D 0.652340 0.109776 0.797752 0.121 Uiso 1 1 calc R U . . .
C44 C 0.73461(18) 0.6295(5) 0.5102(3) 0.0829(14) Uani 1 1 d D . . . .
D44 D 0.723741 0.546193 0.517327 0.100 Uiso 1 1 calc R U . . .
C45 C 0.77467(17) 0.6851(6) 0.5521(2) 0.0849(14) Uani 1 1 d D . . . .
D45 D 0.791830 0.639904 0.587891 0.102 Uiso 1 1 calc R U . . .
C46 C 0.78949(15) 0.8070(6) 0.5414(2) 0.0860(16) Uani 1 1 d D . . . .
D46 D 0.816776 0.847054 0.570355 0.103 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
Ti1 O1 1.8349(14) . ?
Ti1 C31 2.110(2) . ?
Ti1 C24 2.114(2) . ?
Ti1 C13 2.1607(19) . ?
Ti1 N1 2.2342(17) . ?
Ti1 C32 2.676(2) . ?
Ti1 C25 2.709(2) . ?
F1 C14 1.392(3) . ?
O1 C1 1.336(2) . ?
N1 C11 1.367(3) . ?
N1 C7 1.372(3) . ?
C1 C6 1.402(3) . ?
C1 C2 1.420(3) . ?
C2 C3 1.388(3) . ?
C2 C16 1.537(3) . ?
C3 C4 1.399(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(3) . ?
C4 C20 1.534(3) . ?
C5 C6 1.415(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.490(3) . ?
C7 C8 1.402(3) . ?
C8 C9 1.370(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.382(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.387(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.486(3) . ?
C12 C15 1.396(2) . ?
C12 C13 1.400(3) . ?
C13 C14 1.386(2) . ?
C15 H15 0.9500 . ?
C16 C19 1.529(3) . ?
C16 C18 1.533(3) . ?
C16 C17 1.536(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.511(4) . ?
C20 C23 1.526(4) . ?
C20 C22 1.543(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.479(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.395(4) . ?
C25 C30 1.396(4) . ?
C26 C27 1.386(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.366(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.374(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.381(4) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.479(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C37 1.394(4) . ?
C32 C33 1.403(4) . ?
C33 C34 1.384(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.369(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.379(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.385(5) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C39 1.350(4) . ?
C38 C43 1.356(4) . ?
C38 D38 0.9500 . ?
C39 C40 1.361(4) . ?
C39 D39 0.9500 . ?
C40 C41 1.364(4) . ?
C40 D40 0.9500 . ?
C41 C42 1.371(4) . ?
C41 D41 0.9500 . ?
C42 C43 1.374(4) . ?
C42 D42 0.9500 . ?
C43 D43 0.9500 . ?
C44 C46 1.359(7) 7_666 ?
C44 C45 1.376(6) . ?
C44 D44 0.9500 . ?
C45 C46 1.376(6) . ?
C45 D45 0.9500 . ?
C46 D46 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
O1 Ti1 C31 97.16(8) . . ?
O1 Ti1 C24 96.19(8) . . ?
C31 Ti1 C24 109.31(10) . . ?
O1 Ti1 C13 158.67(7) . . ?
C31 Ti1 C13 95.98(8) . . ?
C24 Ti1 C13 95.21(9) . . ?
O1 Ti1 N1 82.10(6) . . ?
C31 Ti1 N1 125.53(8) . . ?
C24 Ti1 N1 124.99(8) . . ?
C13 Ti1 N1 76.60(7) . . ?
O1 Ti1 C32 92.86(7) . . ?
C31 Ti1 C32 33.41(9) . . ?
C24 Ti1 C32 142.63(9) . . ?
C13 Ti1 C32 88.92(8) . . ?
N1 Ti1 C32 92.12(7) . . ?
O1 Ti1 C25 91.70(7) . . ?
C31 Ti1 C25 142.11(9) . . ?
C24 Ti1 C25 32.88(9) . . ?
C13 Ti1 C25 88.15(8) . . ?
N1 Ti1 C25 92.12(7) . . ?
C32 Ti1 C25 174.16(7) . . ?
C1 O1 Ti1 145.64(13) . . ?
C11 N1 C7 118.81(17) . . ?
C11 N1 Ti1 114.76(13) . . ?
C7 N1 Ti1 126.32(13) . . ?
O1 C1 C6 119.17(17) . . ?
O1 C1 C2 118.82(17) . . ?
C6 C1 C2 122.00(18) . . ?
C3 C2 C1 116.96(18) . . ?
C3 C2 C16 120.57(18) . . ?
C1 C2 C16 122.48(18) . . ?
C2 C3 C4 123.44(19) . . ?
C2 C3 H3 118.3 . . ?
C4 C3 H3 118.3 . . ?
C5 C4 C3 117.57(19) . . ?
C5 C4 C20 123.2(2) . . ?
C3 C4 C20 119.18(19) . . ?
C4 C5 C6 122.8(2) . . ?
C4 C5 H5 118.6 . . ?
C6 C5 H5 118.6 . . ?
C1 C6 C5 117.18(18) . . ?
C1 C6 C7 123.79(18) . . ?
C5 C6 C7 119.02(18) . . ?
N1 C7 C8 119.30(18) . . ?
N1 C7 C6 122.44(18) . . ?
C8 C7 C6 118.26(18) . . ?
C9 C8 C7 121.5(2) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C8 C9 C10 118.8(2) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
C9 C10 C11 119.1(2) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
N1 C11 C10 122.31(18) . . ?
N1 C11 C12 116.06(18) . . ?
C10 C11 C12 121.62(18) . . ?
C15 C12 C13 121.52(19) . . ?
C15 C12 C11 121.4(2) . . ?
C13 C12 C11 117.10(17) . . ?
C14 C13 C12 114.59(19) . . ?
C14 C13 Ti1 130.00(17) . . ?
C12 C13 Ti1 115.41(14) . . ?
C13 C14 C13 127.8(3) . 2_655 ?
C13 C14 F1 116.08(14) . . ?
C13 C14 F1 116.08(14) 2_655 . ?
C12 C15 C12 119.9(3) . 2_655 ?
C12 C15 H15 120.0 . . ?
C12 C15 H15 120.0 2_655 . ?
C19 C16 C18 107.6(2) . . ?
C19 C16 C17 107.8(2) . . ?
C18 C16 C17 108.9(2) . . ?
C19 C16 C2 111.37(18) . . ?
C18 C16 C2 111.12(19) . . ?
C17 C16 C2 109.96(19) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C23 110.1(2) . . ?
C21 C20 C4 112.5(2) . . ?
C23 C20 C4 109.7(2) . . ?
C21 C20 C22 107.5(2) . . ?
C23 C20 C22 108.2(2) . . ?
C4 C20 C22 108.7(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 Ti1 96.25(15) . . ?
C25 C24 H24A 112.5 . . ?
Ti1 C24 H24A 112.5 . . ?
C25 C24 H24B 112.5 . . ?
Ti1 C24 H24B 112.5 . . ?
H24A C24 H24B 110.0 . . ?
C26 C25 C30 116.3(3) . . ?
C26 C25 C24 121.2(3) . . ?
C30 C25 C24 122.4(2) . . ?
C26 C25 Ti1 112.66(17) . . ?
C30 C25 Ti1 103.83(16) . . ?
C24 C25 Ti1 50.87(11) . . ?
C27 C26 C25 121.4(3) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C28 C27 C26 120.7(3) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C27 C28 C29 119.3(3) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C28 C29 C30 120.2(4) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C29 C30 C25 122.1(3) . . ?
C29 C30 H30 119.0 . . ?
C25 C30 H30 119.0 . . ?
C32 C31 Ti1 94.79(14) . . ?
C32 C31 H31A 112.8 . . ?
Ti1 C31 H31A 112.8 . . ?
C32 C31 H31B 112.8 . . ?
Ti1 C31 H31B 112.8 . . ?
H31A C31 H31B 110.2 . . ?
C37 C32 C33 116.4(3) . . ?
C37 C32 C31 121.8(2) . . ?
C33 C32 C31 121.7(2) . . ?
C37 C32 Ti1 109.77(16) . . ?
C33 C32 Ti1 105.21(16) . . ?
C31 C32 Ti1 51.79(11) . . ?
C34 C33 C32 121.5(3) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C35 C34 C33 120.8(3) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C34 C35 C36 119.0(3) . . ?
C34 C35 H35 120.5 . . ?
C36 C35 H35 120.5 . . ?
C35 C36 C37 120.5(3) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C36 C37 C32 121.8(3) . . ?
C36 C37 H37 119.1 . . ?
C32 C37 H37 119.1 . . ?
C39 C38 C43 120.9(4) . . ?
C39 C38 D38 119.5 . . ?
C43 C38 D38 119.5 . . ?
C38 C39 C40 120.1(4) . . ?
C38 C39 D39 119.9 . . ?
C40 C39 D39 119.9 . . ?
C39 C40 C41 119.9(4) . . ?
C39 C40 D40 120.0 . . ?
C41 C40 D40 120.0 . . ?
C40 C41 C42 119.9(4) . . ?
C40 C41 D41 120.0 . . ?
C42 C41 D41 120.0 . . ?
C41 C42 C43 119.6(4) . . ?
C41 C42 D42 120.2 . . ?
C43 C42 D42 120.2 . . ?
C38 C43 C42 119.5(4) . . ?
C38 C43 D43 120.2 . . ?
C42 C43 D43 120.2 . . ?
C46 C44 C45 120.5(5) 7_666 . ?
C46 C44 D44 119.8 7_666 . ?
C45 C44 D44 119.8 . . ?
C46 C45 C44 119.0(5) . . ?
C46 C45 D45 120.5 . . ?
C44 C45 D45 120.5 . . ?
C44 C46 C45 120.5(4) 7_666 . ?
C44 C46 D46 119.8 7_666 . ?
C45 C46 D46 119.8 . . ?

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
C31 Ti1 O1 C1 119.5(2) . . . . ?
C24 Ti1 O1 C1 -130.1(2) . . . . ?
C13 Ti1 O1 C1 -8.1(4) . . . . ?
N1 Ti1 O1 C1 -5.5(2) . . . . ?
C32 Ti1 O1 C1 86.2(2) . . . . ?
C25 Ti1 O1 C1 -97.4(2) . . . . ?
Ti1 O1 C1 C6 4.6(4) . . . . ?
Ti1 O1 C1 C2 -174.86(17) . . . . ?
O1 C1 C2 C3 178.17(18) . . . . ?
C6 C1 C2 C3 -1.3(3) . . . . ?
O1 C1 C2 C16 -1.6(3) . . . . ?
C6 C1 C2 C16 178.9(2) . . . . ?
C1 C2 C3 C4 -0.5(3) . . . . ?
C16 C2 C3 C4 179.2(2) . . . . ?
C2 C3 C4 C5 0.9(3) . . . . ?
C2 C3 C4 C20 -179.5(2) . . . . ?
C3 C4 C5 C6 0.6(3) . . . . ?
C20 C4 C5 C6 -179.0(2) . . . . ?
O1 C1 C6 C5 -176.85(18) . . . . ?
C2 C1 C6 C5 2.6(3) . . . . ?
O1 C1 C6 C7 3.8(3) . . . . ?
C2 C1 C6 C7 -176.70(19) . . . . ?
C4 C5 C6 C1 -2.3(3) . . . . ?
C4 C5 C6 C7 177.1(2) . . . . ?
C11 N1 C7 C8 3.1(3) . . . . ?
Ti1 N1 C7 C8 -172.77(17) . . . . ?
C11 N1 C7 C6 -177.96(18) . . . . ?
Ti1 N1 C7 C6 6.2(3) . . . . ?
C1 C6 C7 N1 -8.4(3) . . . . ?
C5 C6 C7 N1 172.24(19) . . . . ?
C1 C6 C7 C8 170.5(2) . . . . ?
C5 C6 C7 C8 -8.8(3) . . . . ?
N1 C7 C8 C9 -3.7(4) . . . . ?
C6 C7 C8 C9 177.3(2) . . . . ?
C7 C8 C9 C10 1.4(4) . . . . ?
C8 C9 C10 C11 1.3(4) . . . . ?
C7 N1 C11 C10 -0.4(3) . . . . ?
Ti1 N1 C11 C10 175.95(18) . . . . ?
C7 N1 C11 C12 -179.54(18) . . . . ?
Ti1 N1 C11 C12 -3.2(2) . . . . ?
C9 C10 C11 N1 -1.9(4) . . . . ?
C9 C10 C11 C12 177.2(2) . . . . ?
N1 C11 C12 C15 -177.90(16) . . . . ?
C10 C11 C12 C15 2.9(3) . . . . ?
N1 C11 C12 C13 2.3(3) . . . . ?
C10 C11 C12 C13 -176.9(2) . . . . ?
C15 C12 C13 C14 -0.1(3) . . . . ?
C11 C12 C13 C14 179.72(15) . . . . ?
C15 C12 C13 Ti1 -179.93(12) . . . . ?
C11 C12 C13 Ti1 -0.1(2) . . . . ?
C12 C13 C14 C13 0.05(13) . . . 2_655 ?
Ti1 C13 C14 C13 179.86(18) . . . 2_655 ?
C12 C13 C14 F1 -179.95(13) . . . . ?
Ti1 C13 C14 F1 -0.14(18) . . . . ?
C13 C12 C15 C12 0.05(14) . . . 2_655 ?
C11 C12 C15 C12 -179.8(2) . . . 2_655 ?
C3 C2 C16 C19 2.7(3) . . . . ?
C1 C2 C16 C19 -177.6(2) . . . . ?
C3 C2 C16 C18 122.6(2) . . . . ?
C1 C2 C16 C18 -57.6(3) . . . . ?
C3 C2 C16 C17 -116.8(2) . . . . ?
C1 C2 C16 C17 63.0(3) . . . . ?
C5 C4 C20 C21 2.3(4) . . . . ?
C3 C4 C20 C21 -177.2(2) . . . . ?
C5 C4 C20 C23 -120.5(3) . . . . ?
C3 C4 C20 C23 59.9(3) . . . . ?
C5 C4 C20 C22 121.3(3) . . . . ?
C3 C4 C20 C22 -58.3(3) . . . . ?
Ti1 C24 C25 C26 95.0(2) . . . . ?
Ti1 C24 C25 C30 -81.3(2) . . . . ?
C30 C25 C26 C27 0.4(4) . . . . ?
C24 C25 C26 C27 -176.2(3) . . . . ?
Ti1 C25 C26 C27 -119.3(3) . . . . ?
C25 C26 C27 C28 0.2(5) . . . . ?
C26 C27 C28 C29 -0.3(6) . . . . ?
C27 C28 C29 C30 -0.1(5) . . . . ?
C28 C29 C30 C25 0.6(5) . . . . ?
C26 C25 C30 C29 -0.8(4) . . . . ?
C24 C25 C30 C29 175.7(3) . . . . ?
Ti1 C25 C30 C29 123.6(3) . . . . ?
Ti1 C31 C32 C37 -91.0(2) . . . . ?
Ti1 C31 C32 C33 84.7(2) . . . . ?
C37 C32 C33 C34 0.6(4) . . . . ?
C31 C32 C33 C34 -175.3(3) . . . . ?
Ti1 C32 C33 C34 -121.1(3) . . . . ?
C32 C33 C34 C35 0.1(5) . . . . ?
C33 C34 C35 C36 -0.4(6) . . . . ?
C34 C35 C36 C37 -0.1(6) . . . . ?
C35 C36 C37 C32 0.9(5) . . . . ?
C33 C32 C37 C36 -1.2(4) . . . . ?
C31 C32 C37 C36 174.7(3) . . . . ?
Ti1 C32 C37 C36 118.1(3) . . . . ?
C43 C38 C39 C40 -2.1(7) . . . . ?
C38 C39 C40 C41 1.2(7) . . . . ?
C39 C40 C41 C42 -0.2(6) . . . . ?
C40 C41 C42 C43 0.1(7) . . . . ?
C39 C38 C43 C42 2.0(7) . . . . ?
C41 C42 C43 C38 -1.0(7) . . . . ?
C46 C44 C45 C46 1.2(7) 7_666 . . . ?
C44 C45 C46 C44 -1.2(7) . . . 7_666 ?

_refine_diff_density_max         0.816
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.062


# start Validation Reply Form
_vrf_PLAT410_032521a_yufang      
;
PROBLEM: Short Intra H...H Contact  H5       ..H8       .       1.87 Ang. 
RESPONSE: These protons are proved by NMR analysis.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_033121a_yufang
_database_code_depnum_ccdc_archive 'CCDC 2269064'
loop_
_audit_author_name
_audit_author_address
'Dr. Shek-Man Yiu '
;City University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2023-11-24 deposited with the CCDC.	2023-11-28 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         ?
_chemical_formula_sum            'C78 H76 D6 N2 O2 Ti2'
_chemical_formula_weight         1181.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
D D 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                   10.6861(4)
_cell_length_b                   16.5560(8)
_cell_length_c                   19.2240(9)
_cell_angle_alpha                72.239(2)
_cell_angle_beta                 80.612(2)
_cell_angle_gamma                80.477(2)
_cell_volume                     3171.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9457
_cell_measurement_theta_min      2.82
_cell_measurement_theta_max      74.67

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_F_000             1248
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    2.511
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5629
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro focus'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            58553
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.156
_diffrn_reflns_theta_max         74.827
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12960
_reflns_number_gt                12164
_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 Apex3'
_computing_cell_refinement       'Bruker Saint'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  
'SHELXL-2016/6 (Sheldrick, 2016), olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_molecular_graphics    
'Bruker Apex3, Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
'Bruker Apex3, Olex2 1.5 (Dolomanov et al., 2009)'
_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)+(0.0603P)²+0.5130P] 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         12960
_refine_ls_number_parameters     808
_refine_ls_number_restraints     168
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0352
_refine_ls_wR_factor_ref         0.0990
_refine_ls_wR_factor_gt          0.0968
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.067
_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
Ti1 Ti 0.72577(2) 0.42390(2) 0.81397(2) 0.02197(6) Uani 1 1 d . . . . .
Ti2 Ti 0.67822(2) 0.72348(2) 0.51780(2) 0.01973(6) Uani 1 1 d . . . . .
O1 O 0.74804(8) 0.33746(5) 0.90195(5) 0.02592(17) Uani 1 1 d . . . . .
O2 O 0.63032(8) 0.81104(5) 0.43469(4) 0.02511(17) Uani 1 1 d . . . . .
N1 N 0.63718(10) 0.32611(6) 0.79056(6) 0.0240(2) Uani 1 1 d . . . . .
N2 N 0.68938(9) 0.64522(6) 0.44064(5) 0.02168(19) Uani 1 1 d . . . . .
C1 C 0.68330(12) 0.27612(7) 0.94837(7) 0.0256(2) Uani 1 1 d . . . . .
C2 C 0.69366(13) 0.25047(8) 1.02500(7) 0.0291(3) Uani 1 1 d . . . . .
C3 C 0.60922(14) 0.19614(9) 1.07032(7) 0.0356(3) Uani 1 1 d . . . . .
H3 H 0.614199 0.178914 1.121773 0.043 Uiso 1 1 calc R U . . .
C4 C 0.51727(15) 0.16525(10) 1.04481(8) 0.0414(3) Uani 1 1 d . . . . .
C5 C 0.51866(14) 0.18445(9) 0.96946(8) 0.0375(3) Uani 1 1 d . . . . .
H5 H 0.461130 0.160764 0.950598 0.045 Uiso 1 1 calc R U . . .
C6 C 0.60301(13) 0.23810(8) 0.92015(7) 0.0297(3) Uani 1 1 d . . . . .
C7 C 0.60550(13) 0.25235(8) 0.84030(7) 0.0289(2) Uani 1 1 d . . . . .
C8 C 0.57403(17) 0.18734(9) 0.81604(8) 0.0394(3) Uani 1 1 d . . . . .
H8 H 0.553442 0.135282 0.850899 0.047 Uiso 1 1 calc R U . . .
C9 C 0.57264(16) 0.19812(9) 0.74241(9) 0.0395(3) Uani 1 1 d . . . . .
H9 H 0.552790 0.153477 0.726196 0.047 Uiso 1 1 calc R U . . .
C10 C 0.60052(14) 0.27481(8) 0.69209(8) 0.0327(3) Uani 1 1 d . . . . .
H10 H 0.599003 0.283823 0.640994 0.039 Uiso 1 1 calc R U . . .
C11 C 0.63070(11) 0.33828(7) 0.71760(7) 0.0251(2) Uani 1 1 d . . . . .
C12 C 0.65041(11) 0.42492(7) 0.66993(6) 0.0234(2) Uani 1 1 d . . . . .
C13 C 0.66682(11) 0.48361(8) 0.70647(6) 0.0240(2) Uani 1 1 d . . . . .
C14 C 0.66776(12) 0.56913(8) 0.66388(7) 0.0253(2) Uani 1 1 d . . . . .
H14 H 0.670673 0.610828 0.688107 0.030 Uiso 1 1 calc R U . . .
C15 C 0.66463(11) 0.59633(7) 0.58762(6) 0.0228(2) Uani 1 1 d . . . . .
C16 C 0.66062(11) 0.53321(7) 0.55301(6) 0.0225(2) Uani 1 1 d . . . . .
C17 C 0.64955(11) 0.44853(8) 0.59384(7) 0.0248(2) Uani 1 1 d . . . . .
H17 H 0.641520 0.407393 0.570057 0.030 Uiso 1 1 calc R U . . .
C18 C 0.67196(11) 0.56123(7) 0.47195(6) 0.0233(2) Uani 1 1 d . . . . .
C19 C 0.66775(14) 0.50755(8) 0.42949(7) 0.0311(3) Uani 1 1 d . . . . .
H19 H 0.657512 0.449023 0.452116 0.037 Uiso 1 1 calc R U . . .
C20 C 0.67868(15) 0.54052(9) 0.35374(8) 0.0353(3) Uani 1 1 d . . . . .
H20 H 0.673467 0.505191 0.323821 0.042 Uiso 1 1 calc R U . . .
C21 C 0.69716(14) 0.62488(8) 0.32202(7) 0.0312(3) Uani 1 1 d . . . . .
H21 H 0.704600 0.647966 0.270031 0.037 Uiso 1 1 calc R U . . .
C22 C 0.70504(11) 0.67685(8) 0.36635(6) 0.0240(2) Uani 1 1 d . . . . .
C23 C 0.72899(11) 0.76656(7) 0.33041(6) 0.0234(2) Uani 1 1 d . . . . .
C24 C 0.79704(12) 0.78773(8) 0.25990(7) 0.0273(2) Uani 1 1 d . . . . .
H24 H 0.828970 0.743704 0.237151 0.033 Uiso 1 1 calc R U . . .
C25 C 0.81919(13) 0.87081(8) 0.22237(7) 0.0294(3) Uani 1 1 d . . . . .
C26 C 0.76623(12) 0.93449(8) 0.25615(7) 0.0274(2) Uani 1 1 d . . . . .
H26 H 0.777921 0.992041 0.230059 0.033 Uiso 1 1 calc R U . . .
C27 C 0.69727(11) 0.91817(7) 0.32594(6) 0.0232(2) Uani 1 1 d . . . . .
C28 C 0.68413(11) 0.83170(7) 0.36451(6) 0.0216(2) Uani 1 1 d . . . . .
C29 C 0.79286(14) 0.28246(8) 1.05650(7) 0.0315(3) Uani 1 1 d . . . . .
C30 C 0.92680(14) 0.26045(10) 1.01881(8) 0.0370(3) Uani 1 1 d . . . . .
H30A H 0.989903 0.282931 1.037243 0.056 Uiso 1 1 calc R U . . .
H30B H 0.929223 0.286106 0.965510 0.056 Uiso 1 1 calc R U . . .
H30C H 0.946776 0.198246 1.029609 0.056 Uiso 1 1 calc R U . . .
C31 C 0.76283(15) 0.37888(9) 1.04604(8) 0.0371(3) Uani 1 1 d . . . . .
H31A H 0.828776 0.398431 1.064764 0.056 Uiso 1 1 calc R U . . .
H31B H 0.679301 0.391078 1.073055 0.056 Uiso 1 1 calc R U . . .
H31C H 0.761199 0.408806 0.993589 0.056 Uiso 1 1 calc R U . . .
C32 C 0.79497(18) 0.23925(11) 1.13951(8) 0.0440(3) Uani 1 1 d . . . . .
H32A H 0.862689 0.258893 1.156718 0.066 Uiso 1 1 calc R U . . .
H32B H 0.811312 0.177101 1.148651 0.066 Uiso 1 1 calc R U . . .
H32C H 0.712248 0.254248 1.166024 0.066 Uiso 1 1 calc R U . . .
C33 C 0.4207(4) 0.1165(3) 1.1047(2) 0.0420(8) Uani 0.7 1 d . U P A 1
C34 C 0.3161(4) 0.0986(4) 1.06838(16) 0.0886(17) Uani 0.7 1 d . U P A 1
H34A H 0.255290 0.066328 1.106182 0.133 Uiso 0.7 1 calc R U P A 1
H34B H 0.354288 0.065253 1.034296 0.133 Uiso 0.7 1 calc R U P A 1
H34C H 0.271345 0.152860 1.041228 0.133 Uiso 0.7 1 calc R U P A 1
C35 C 0.3622(2) 0.16506(17) 1.16072(14) 0.0511(6) Uani 0.7 1 d . U P A 1
H35A H 0.296838 0.133651 1.195427 0.077 Uiso 0.7 1 calc R U P A 1
H35B H 0.323155 0.222003 1.134998 0.077 Uiso 0.7 1 calc R U P A 1
H35C H 0.429244 0.170657 1.187599 0.077 Uiso 0.7 1 calc R U P A 1
C36 C 0.4913(5) 0.0306(2) 1.14461(19) 0.0502(9) Uani 0.7 1 d . U P A 1
H36A H 0.430909 -0.002968 1.181706 0.075 Uiso 0.7 1 calc R U P A 1
H36B H 0.558969 0.040630 1.168666 0.075 Uiso 0.7 1 calc R U P A 1
H36C H 0.529114 -0.000783 1.108963 0.075 Uiso 0.7 1 calc R U P A 1
C33A C 0.4110(9) 0.1010(5) 1.0858(4) 0.044(2) Uani 0.3 1 d D U P A 2
C34A C 0.3925(8) 0.0310(5) 1.0519(4) 0.0638(17) Uani 0.3 1 d D U P A 2
H34D H 0.331138 -0.005501 1.085067 0.096 Uiso 0.3 1 calc R U P A 2
H34E H 0.474601 -0.003782 1.044955 0.096 Uiso 0.3 1 calc R U P A 2
H34F H 0.360040 0.057771 1.004316 0.096 Uiso 0.3 1 calc R U P A 2
C35A C 0.2861(8) 0.1587(5) 1.0888(7) 0.104(4) Uani 0.3 1 d D U P A 2
H35D H 0.216549 0.123956 1.112094 0.156 Uiso 0.3 1 calc R U P A 2
H35E H 0.269666 0.192020 1.038755 0.156 Uiso 0.3 1 calc R U P A 2
H35F H 0.291164 0.197627 1.117531 0.156 Uiso 0.3 1 calc R U P A 2
C36A C 0.4528(12) 0.0534(8) 1.1611(5) 0.084(4) Uani 0.3 1 d D U P A 2
H36D H 0.395036 0.010729 1.187330 0.127 Uiso 0.3 1 calc R U P A 2
H36E H 0.450153 0.094041 1.189406 0.127 Uiso 0.3 1 calc R U P A 2
H36F H 0.540148 0.024846 1.155118 0.127 Uiso 0.3 1 calc R U P A 2
C37 C 0.89835(16) 0.89070(9) 0.14599(7) 0.0386(3) Uani 1 1 d . . . . .
C38 C 1.03446(16) 0.84554(12) 0.15222(9) 0.0494(4) Uani 1 1 d . . . . .
H38A H 1.083689 0.857131 0.103287 0.074 Uiso 1 1 calc R U . . .
H38B H 1.032136 0.783825 0.173015 0.074 Uiso 1 1 calc R U . . .
H38C H 1.074905 0.866685 0.184367 0.074 Uiso 1 1 calc R U . . .
C39 C 0.9069(3) 0.98629(12) 0.11237(10) 0.0725(7) Uani 1 1 d . . . . .
H39A H 0.961532 0.995755 0.065137 0.109 Uiso 1 1 calc R U . . .
H39B H 0.943427 1.007771 0.145831 0.109 Uiso 1 1 calc R U . . .
H39C H 0.821176 1.016637 0.104566 0.109 Uiso 1 1 calc R U . . .
C40 C 0.8370(2) 0.85824(16) 0.09515(9) 0.0604(5) Uani 1 1 d . . . . .
H40A H 0.882507 0.874705 0.045345 0.091 Uiso 1 1 calc R U . . .
H40B H 0.747283 0.883302 0.094197 0.091 Uiso 1 1 calc R U . . .
H40C H 0.841609 0.795829 0.113187 0.091 Uiso 1 1 calc R U . . .
C41 C 0.63663(12) 0.99118(7) 0.35920(6) 0.0253(2) Uani 1 1 d . . . . .
C42 C 0.49180(13) 0.98783(9) 0.37726(8) 0.0338(3) Uani 1 1 d . . . . .
H42A H 0.452239 1.035383 0.396917 0.051 Uiso 1 1 calc R U . . .
H42B H 0.475441 0.933576 0.413970 0.051 Uiso 1 1 calc R U . . .
H42C H 0.455328 0.992408 0.332432 0.051 Uiso 1 1 calc R U . . .
C43 C 0.65717(14) 1.07915(8) 0.30499(7) 0.0321(3) Uani 1 1 d . . . . .
H43A H 0.616013 1.124052 0.327553 0.048 Uiso 1 1 calc R U . . .
H43B H 0.619641 1.085956 0.259998 0.048 Uiso 1 1 calc R U . . .
H43C H 0.748950 1.083564 0.292847 0.048 Uiso 1 1 calc R U . . .
C44 C 0.69553(15) 0.98565(8) 0.42854(7) 0.0335(3) Uani 1 1 d . . . . .
H44A H 0.657297 1.034176 0.447201 0.050 Uiso 1 1 calc R U . . .
H44B H 0.787983 0.987096 0.416358 0.050 Uiso 1 1 calc R U . . .
H44C H 0.678871 0.932161 0.466280 0.050 Uiso 1 1 calc R U . . .
C45 C 0.61128(12) 0.51908(8) 0.85863(7) 0.0279(2) Uani 1 1 d . . . . .
H45A H 0.644234 0.523950 0.902237 0.034 Uiso 1 1 calc R U . . .
H45B H 0.602652 0.575712 0.821590 0.034 Uiso 1 1 calc R U . . .
C46 C 0.49065(12) 0.48027(8) 0.87836(7) 0.0265(2) Uani 1 1 d . . . . .
C47 C 0.40528(13) 0.49174(9) 0.82668(7) 0.0322(3) Uani 1 1 d . . . . .
H47 H 0.423906 0.526863 0.777874 0.039 Uiso 1 1 calc R U . . .
C48 C 0.29463(14) 0.45277(11) 0.84566(9) 0.0411(3) Uani 1 1 d . . . . .
H48 H 0.237704 0.461968 0.810089 0.049 Uiso 1 1 calc R U . . .
C49 C 0.26642(15) 0.40035(11) 0.91636(10) 0.0445(3) Uani 1 1 d . . . . .
H49 H 0.191185 0.372849 0.929096 0.053 Uiso 1 1 calc R U . . .
C50 C 0.34894(14) 0.38844(10) 0.96828(9) 0.0401(3) Uani 1 1 d . . . . .
H50 H 0.329594 0.353123 1.016926 0.048 Uiso 1 1 calc R U . . .
C51 C 0.45894(13) 0.42754(9) 0.94976(7) 0.0316(3) Uani 1 1 d . . . . .
H51 H 0.514440 0.418649 0.986015 0.038 Uiso 1 1 calc R U . . .
C52 C 0.92479(13) 0.42663(10) 0.77311(8) 0.0363(3) Uani 1 1 d . . . . .
H52A H 0.980154 0.375626 0.798608 0.044 Uiso 1 1 calc R U . . .
H52B H 0.942367 0.437296 0.719095 0.044 Uiso 1 1 calc R U . . .
C53 C 0.92753(12) 0.50227(9) 0.79731(8) 0.0318(3) Uani 1 1 d . . . . .
C54 C 0.91029(15) 0.58526(10) 0.74926(8) 0.0391(3) Uani 1 1 d . . . . .
H54 H 0.906067 0.592525 0.698698 0.047 Uiso 1 1 calc R U . . .
C55 C 0.89938(17) 0.65634(11) 0.77381(11) 0.0485(4) Uani 1 1 d . . . . .
H55 H 0.887920 0.711826 0.740227 0.058 Uiso 1 1 calc R U . . .
C56 C 0.90506(17) 0.64716(12) 0.84730(11) 0.0508(4) Uani 1 1 d . . . . .
H56 H 0.896812 0.696183 0.864320 0.061 Uiso 1 1 calc R U . . .
C57 C 0.92282(16) 0.56618(13) 0.89582(9) 0.0465(4) Uani 1 1 d . . . . .
H57 H 0.927422 0.559662 0.946212 0.056 Uiso 1 1 calc R U . . .
C58 C 0.93384(13) 0.49509(10) 0.87146(8) 0.0380(3) Uani 1 1 d . . . . .
H58 H 0.945970 0.439933 0.905479 0.046 Uiso 1 1 calc R U . . .
C59 C 0.53631(12) 0.77172(8) 0.59072(7) 0.0265(2) Uani 1 1 d . . . . .
H59A H 0.565226 0.753349 0.640177 0.032 Uiso 1 1 calc R U . . .
H59B H 0.527361 0.834952 0.573747 0.032 Uiso 1 1 calc R U . . .
C60 C 0.40970(12) 0.74346(8) 0.59678(7) 0.0269(2) Uani 1 1 d . . . . .
C61 C 0.34382(14) 0.76179(10) 0.53543(8) 0.0360(3) Uani 1 1 d . . . . .
H61 H 0.380561 0.793696 0.488769 0.043 Uiso 1 1 calc R U . . .
C62 C 0.22579(16) 0.73412(12) 0.54169(10) 0.0460(4) Uani 1 1 d . . . . .
H62 H 0.183107 0.746563 0.499291 0.055 Uiso 1 1 calc R U . . .
C63 C 0.16981(15) 0.68851(11) 0.60928(10) 0.0460(4) Uani 1 1 d . . . . .
H63 H 0.088640 0.670033 0.613464 0.055 Uiso 1 1 calc R U . . .
C64 C 0.23298(14) 0.66994(10) 0.67086(9) 0.0402(3) Uani 1 1 d . . . . .
H64 H 0.194828 0.638964 0.717500 0.048 Uiso 1 1 calc R U . . .
C65 C 0.35161(13) 0.69652(9) 0.66446(8) 0.0322(3) Uani 1 1 d . . . . .
H65 H 0.394578 0.682597 0.706910 0.039 Uiso 1 1 calc R U . . .
C66 C 0.83009(12) 0.75923(9) 0.55446(7) 0.0302(3) Uani 1 1 d . . . . .
H66A H 0.822598 0.821112 0.549389 0.036 Uiso 1 1 calc R U . . .
H66B H 0.847849 0.724695 0.604623 0.036 Uiso 1 1 calc R U . . .
C67 C 0.91666(12) 0.73297(9) 0.49569(8) 0.0309(3) Uani 1 1 d . . . . .
C68 C 0.95296(13) 0.79369(10) 0.42921(8) 0.0360(3) Uani 1 1 d . . . . .
H68 H 0.928287 0.852751 0.424542 0.043 Uiso 1 1 calc R U . . .
C69 C 1.02366(15) 0.76919(13) 0.37069(9) 0.0471(4) Uani 1 1 d . . . . .
H69 H 1.048431 0.811229 0.326520 0.057 Uiso 1 1 calc R U . . .
C70 C 1.05841(16) 0.68359(15) 0.37630(12) 0.0555(5) Uani 1 1 d . . . . .
H70 H 1.105201 0.666730 0.335507 0.067 Uiso 1 1 calc R U . . .
C71 C 1.02546(16) 0.62254(13) 0.44087(13) 0.0564(5) Uani 1 1 d . . . . .
H71 H 1.051180 0.563761 0.444674 0.068 Uiso 1 1 calc R U . . .
C72 C 0.95453(14) 0.64634(10) 0.50080(10) 0.0418(3) Uani 1 1 d . . . . .
H72 H 0.931928 0.603786 0.545072 0.050 Uiso 1 1 calc R U . . .
C73 C 0.1265(2) 0.99620(18) 0.28766(15) 0.0728(6) Uani 1 1 d . . . . .
D73 D 0.156964 0.967187 0.251347 0.087 Uiso 1 1 calc R U . . .
C74 C 0.0455(3) 1.0700(2) 0.27129(18) 0.0854(8) Uani 1 1 d . . . . .
D74 D 0.020873 1.092145 0.223089 0.103 Uiso 1 1 calc R U . . .
C75 C -0.0003(3) 1.1122(2) 0.3205(3) 0.1022(12) Uani 1 1 d . . . . .
D75 D -0.057999 1.163137 0.307552 0.123 Uiso 1 1 calc R U . . .
C76 C 0.0347(3) 1.0831(3) 0.3879(3) 0.1191(16) Uani 1 1 d . . . . .
D76 D 0.002478 1.113983 0.422739 0.143 Uiso 1 1 calc R U . . .
C77 C 0.1178(4) 1.0081(3) 0.40819(18) 0.1115(14) Uani 1 1 d . . . . .
D77 D 0.142431 0.987584 0.456430 0.134 Uiso 1 1 calc R U . . .
C78 C 0.1642(2) 0.96370(19) 0.35659(17) 0.0788(7) Uani 1 1 d . . . . .
D78 D 0.220713 0.912105 0.368865 0.095 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
Ti1 O1 1.8729(9) . ?
Ti1 C45 2.1359(12) . ?
Ti1 C52 2.1464(14) . ?
Ti1 C13 2.1487(12) . ?
Ti1 N1 2.1932(10) . ?
Ti1 C53 2.6233(13) . ?
Ti2 O2 1.8774(8) . ?
Ti2 C66 2.1039(13) . ?
Ti2 C59 2.1193(12) . ?
Ti2 C15 2.1372(11) . ?
Ti2 N2 2.2263(10) . ?
Ti2 C67 2.5369(12) . ?
O1 C1 1.3357(15) . ?
O2 C28 1.3409(14) . ?
N1 C7 1.3561(16) . ?
N1 C11 1.3665(16) . ?
N2 C22 1.3553(15) . ?
N2 C18 1.3671(15) . ?
C1 C6 1.4020(19) . ?
C1 C2 1.4207(17) . ?
C2 C3 1.384(2) . ?
C2 C29 1.537(2) . ?
C3 C4 1.394(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(2) . ?
C4 C33 1.538(4) . ?
C4 C33A 1.624(10) . ?
C5 C6 1.4045(19) . ?
C5 H5 0.9500 . ?
C6 C7 1.4768(19) . ?
C7 C8 1.4022(19) . ?
C8 C9 1.374(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.385(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.3880(18) . ?
C10 H10 0.9500 . ?
C11 C12 1.4754(16) . ?
C12 C17 1.3953(17) . ?
C12 C13 1.4076(17) . ?
C13 C14 1.4034(17) . ?
C14 C15 1.4006(17) . ?
C14 H14 0.9500 . ?
C15 C16 1.4088(16) . ?
C16 C17 1.3960(17) . ?
C16 C18 1.4746(16) . ?
C17 H17 0.9500 . ?
C18 C19 1.3879(17) . ?
C19 C20 1.3830(19) . ?
C19 H19 0.9500 . ?
C20 C21 1.3763(19) . ?
C20 H20 0.9500 . ?
C21 C22 1.4028(17) . ?
C21 H21 0.9500 . ?
C22 C23 1.4802(16) . ?
C23 C24 1.4007(17) . ?
C23 C28 1.4073(16) . ?
C24 C25 1.3838(19) . ?
C24 H24 0.9500 . ?
C25 C26 1.3978(18) . ?
C25 C37 1.5402(17) . ?
C26 C27 1.3923(17) . ?
C26 H26 0.9500 . ?
C27 C28 1.4155(16) . ?
C27 C41 1.5384(16) . ?
C29 C31 1.5321(19) . ?
C29 C30 1.535(2) . ?
C29 C32 1.5390(18) . ?
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 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.521(4) . ?
C33 C36 1.532(5) . ?
C33 C35 1.529(5) . ?
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 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C33A C35A 1.511(8) . ?
C33A C36A 1.521(8) . ?
C33A C34A 1.545(8) . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C37 C40 1.523(3) . ?
C37 C38 1.527(2) . ?
C37 C39 1.528(2) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.5363(18) . ?
C41 C44 1.5369(18) . ?
C41 C43 1.5364(17) . ?
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 1.4779(18) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C51 1.4057(18) . ?
C46 C47 1.4068(19) . ?
C47 C48 1.384(2) . ?
C47 H47 0.9500 . ?
C48 C49 1.387(2) . ?
C48 H48 0.9500 . ?
C49 C50 1.386(2) . ?
C49 H49 0.9500 . ?
C50 C51 1.379(2) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C53 1.469(2) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.404(2) . ?
C53 C58 1.406(2) . ?
C54 C55 1.377(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.384(3) . ?
C55 H55 0.9500 . ?
C56 C57 1.383(3) . ?
C56 H56 0.9500 . ?
C57 C58 1.375(3) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 C60 1.4792(18) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.4002(19) . ?
C60 C65 1.4004(19) . ?
C61 C62 1.387(2) . ?
C61 H61 0.9500 . ?
C62 C63 1.383(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.386(2) . ?
C63 H63 0.9500 . ?
C64 C65 1.384(2) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C66 C67 1.465(2) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C72 1.402(2) . ?
C67 C68 1.406(2) . ?
C68 C69 1.379(2) . ?
C68 H68 0.9500 . ?
C69 C70 1.380(3) . ?
C69 H69 0.9500 . ?
C70 C71 1.377(3) . ?
C70 H70 0.9500 . ?
C71 C72 1.397(3) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C74 1.359(4) . ?
C73 C78 1.370(4) . ?
C73 D73 0.9500 . ?
C74 C75 1.327(5) . ?
C74 D74 0.9500 . ?
C75 C76 1.331(6) . ?
C75 D75 0.9500 . ?
C76 C77 1.391(7) . ?
C76 D76 0.9500 . ?
C77 C78 1.391(5) . ?
C77 D77 0.9500 . ?
C78 D78 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
O1 Ti1 C45 98.75(4) . . ?
O1 Ti1 C52 96.66(5) . . ?
C45 Ti1 C52 124.11(5) . . ?
O1 Ti1 C13 157.35(4) . . ?
C45 Ti1 C13 92.75(5) . . ?
C52 Ti1 C13 92.86(5) . . ?
O1 Ti1 N1 81.97(4) . . ?
C45 Ti1 N1 120.56(5) . . ?
C52 Ti1 N1 114.64(5) . . ?
C13 Ti1 N1 75.38(4) . . ?
O1 Ti1 C53 101.19(4) . . ?
C45 Ti1 C53 90.17(5) . . ?
C52 Ti1 C53 34.05(5) . . ?
C13 Ti1 C53 98.21(4) . . ?
N1 Ti1 C53 148.53(4) . . ?
O2 Ti2 C66 107.97(5) . . ?
O2 Ti2 C59 93.29(4) . . ?
C66 Ti2 C59 94.02(5) . . ?
O2 Ti2 C15 148.82(4) . . ?
C66 Ti2 C15 102.68(5) . . ?
C59 Ti2 C15 90.12(5) . . ?
O2 Ti2 N2 81.22(4) . . ?
C66 Ti2 N2 127.94(5) . . ?
C59 Ti2 N2 137.44(4) . . ?
C15 Ti2 N2 75.49(4) . . ?
O2 Ti2 C67 98.36(4) . . ?
C66 Ti2 C67 35.27(5) . . ?
C59 Ti2 C67 129.03(5) . . ?
C15 Ti2 C67 103.41(4) . . ?
N2 Ti2 C67 93.45(4) . . ?
C1 O1 Ti1 137.76(8) . . ?
C28 O2 Ti2 131.42(7) . . ?
C7 N1 C11 119.52(10) . . ?
C7 N1 Ti1 125.38(9) . . ?
C11 N1 Ti1 114.53(8) . . ?
C22 N2 C18 119.47(10) . . ?
C22 N2 Ti2 124.15(8) . . ?
C18 N2 Ti2 116.27(7) . . ?
O1 C1 C6 118.65(11) . . ?
O1 C1 C2 120.99(11) . . ?
C6 C1 C2 120.35(11) . . ?
C3 C2 C1 117.05(13) . . ?
C3 C2 C29 121.32(12) . . ?
C1 C2 C29 121.63(11) . . ?
C2 C3 C4 123.78(13) . . ?
C2 C3 H3 118.1 . . ?
C4 C3 H3 118.1 . . ?
C5 C4 C3 117.48(13) . . ?
C5 C4 C33 127.06(18) . . ?
C3 C4 C33 115.40(17) . . ?
C5 C4 C33A 109.3(3) . . ?
C3 C4 C33A 132.9(3) . . ?
C4 C5 C6 121.63(14) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C5 118.86(13) . . ?
C1 C6 C7 121.88(11) . . ?
C5 C6 C7 119.26(12) . . ?
N1 C7 C8 119.76(12) . . ?
N1 C7 C6 121.75(11) . . ?
C8 C7 C6 118.49(11) . . ?
C9 C8 C7 120.71(12) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 119.25(13) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C9 C10 C11 118.87(13) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
N1 C11 C10 121.76(11) . . ?
N1 C11 C12 114.70(10) . . ?
C10 C11 C12 123.44(11) . . ?
C17 C12 C13 121.70(11) . . ?
C17 C12 C11 122.71(11) . . ?
C13 C12 C11 115.57(10) . . ?
C14 C13 C12 116.57(11) . . ?
C14 C13 Ti1 128.58(9) . . ?
C12 C13 Ti1 113.50(8) . . ?
C15 C14 C13 123.57(11) . . ?
C15 C14 H14 118.2 . . ?
C13 C14 H14 118.2 . . ?
C14 C15 C16 117.09(10) . . ?
C14 C15 Ti2 125.94(8) . . ?
C16 C15 Ti2 116.83(8) . . ?
C17 C16 C15 121.24(11) . . ?
C17 C16 C18 122.36(11) . . ?
C15 C16 C18 116.38(10) . . ?
C16 C17 C12 119.34(11) . . ?
C16 C17 H17 120.3 . . ?
C12 C17 H17 120.3 . . ?
N2 C18 C19 121.60(11) . . ?
N2 C18 C16 114.69(10) . . ?
C19 C18 C16 123.70(11) . . ?
C20 C19 C18 119.02(12) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
C21 C20 C19 119.51(12) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 120.11(12) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
N2 C22 C21 120.20(11) . . ?
N2 C22 C23 121.04(10) . . ?
C21 C22 C23 118.75(11) . . ?
C24 C23 C28 118.79(11) . . ?
C24 C23 C22 119.15(10) . . ?
C28 C23 C22 122.05(10) . . ?
C25 C24 C23 122.01(11) . . ?
C25 C24 H24 119.0 . . ?
C23 C24 H24 119.0 . . ?
C24 C25 C26 117.47(11) . . ?
C24 C25 C37 120.23(11) . . ?
C26 C25 C37 122.29(12) . . ?
C27 C26 C25 123.58(12) . . ?
C27 C26 H26 118.2 . . ?
C25 C26 H26 118.2 . . ?
C26 C27 C28 117.14(11) . . ?
C26 C27 C41 121.33(11) . . ?
C28 C27 C41 121.53(10) . . ?
O2 C28 C23 119.31(10) . . ?
O2 C28 C27 119.97(10) . . ?
C23 C28 C27 120.71(10) . . ?
C31 C29 C30 110.86(12) . . ?
C31 C29 C2 110.67(11) . . ?
C30 C29 C2 109.27(11) . . ?
C31 C29 C32 107.01(12) . . ?
C30 C29 C32 106.82(12) . . ?
C2 C29 C32 112.15(12) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C36 108.1(4) . . ?
C34 C33 C35 110.2(4) . . ?
C36 C33 C35 109.1(3) . . ?
C34 C33 C4 109.0(2) . . ?
C36 C33 C4 107.8(3) . . ?
C35 C33 C4 112.5(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35A C33A C36A 113.7(9) . . ?
C35A C33A C34A 108.1(8) . . ?
C36A C33A C34A 105.5(7) . . ?
C35A C33A C4 104.9(6) . . ?
C36A C33A C4 105.8(7) . . ?
C34A C33A C4 119.2(6) . . ?
C33A C34A H34D 109.5 . . ?
C33A C34A H34E 109.5 . . ?
H34D C34A H34E 109.5 . . ?
C33A C34A H34F 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C33A C35A H35D 109.5 . . ?
C33A C35A H35E 109.5 . . ?
H35D C35A H35E 109.5 . . ?
C33A C35A H35F 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C33A C36A H36D 109.5 . . ?
C33A C36A H36E 109.5 . . ?
H36D C36A H36E 109.5 . . ?
C33A C36A H36F 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C40 C37 C38 109.05(14) . . ?
C40 C37 C39 109.31(17) . . ?
C38 C37 C39 107.58(17) . . ?
C40 C37 C25 108.83(14) . . ?
C38 C37 C25 109.83(12) . . ?
C39 C37 C25 112.19(12) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C44 110.36(11) . . ?
C42 C41 C43 107.50(10) . . ?
C44 C41 C43 106.58(11) . . ?
C42 C41 C27 109.10(10) . . ?
C44 C41 C27 111.53(10) . . ?
C43 C41 C27 111.67(10) . . ?
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 Ti1 98.05(8) . . ?
C46 C45 H45A 112.2 . . ?
Ti1 C45 H45A 112.2 . . ?
C46 C45 H45B 112.2 . . ?
Ti1 C45 H45B 112.2 . . ?
H45A C45 H45B 109.8 . . ?
C51 C46 C47 117.22(12) . . ?
C51 C46 C45 120.71(12) . . ?
C47 C46 C45 122.03(11) . . ?
C48 C47 C46 121.17(13) . . ?
C48 C47 H47 119.4 . . ?
C46 C47 H47 119.4 . . ?
C47 C48 C49 120.35(14) . . ?
C47 C48 H48 119.8 . . ?
C49 C48 H48 119.8 . . ?
C48 C49 C50 119.44(14) . . ?
C48 C49 H49 120.3 . . ?
C50 C49 H49 120.3 . . ?
C51 C50 C49 120.43(14) . . ?
C51 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
C50 C51 C46 121.38(13) . . ?
C50 C51 H51 119.3 . . ?
C46 C51 H51 119.3 . . ?
C53 C52 Ti1 91.06(8) . . ?
C53 C52 H52A 113.5 . . ?
Ti1 C52 H52A 113.5 . . ?
C53 C52 H52B 113.5 . . ?
Ti1 C52 H52B 113.5 . . ?
H52A C52 H52B 110.8 . . ?
C54 C53 C58 116.98(14) . . ?
C54 C53 C52 121.49(13) . . ?
C58 C53 C52 121.19(13) . . ?
C54 C53 Ti1 110.94(9) . . ?
C58 C53 Ti1 99.05(9) . . ?
C52 C53 Ti1 54.89(7) . . ?
C55 C54 C53 121.46(15) . . ?
C55 C54 H54 119.3 . . ?
C53 C54 H54 119.3 . . ?
C54 C55 C56 120.19(16) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
C55 C56 C57 119.62(16) . . ?
C55 C56 H56 120.2 . . ?
C57 C56 H56 120.2 . . ?
C58 C57 C56 120.32(16) . . ?
C58 C57 H57 119.8 . . ?
C56 C57 H57 119.8 . . ?
C57 C58 C53 121.42(15) . . ?
C57 C58 H58 119.3 . . ?
C53 C58 H58 119.3 . . ?
C60 C59 Ti2 113.90(8) . . ?
C60 C59 H59A 108.8 . . ?
Ti2 C59 H59A 108.8 . . ?
C60 C59 H59B 108.8 . . ?
Ti2 C59 H59B 108.8 . . ?
H59A C59 H59B 107.7 . . ?
C61 C60 C65 117.45(13) . . ?
C61 C60 C59 121.62(12) . . ?
C65 C60 C59 120.93(12) . . ?
C62 C61 C60 121.06(14) . . ?
C62 C61 H61 119.5 . . ?
C60 C61 H61 119.5 . . ?
C63 C62 C61 120.41(15) . . ?
C63 C62 H62 119.8 . . ?
C61 C62 H62 119.8 . . ?
C62 C63 C64 119.55(14) . . ?
C62 C63 H63 120.2 . . ?
C64 C63 H63 120.2 . . ?
C65 C64 C63 120.05(14) . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C65 C60 121.47(13) . . ?
C64 C65 H65 119.3 . . ?
C60 C65 H65 119.3 . . ?
C67 C66 Ti2 88.72(8) . . ?
C67 C66 H66A 113.9 . . ?
Ti2 C66 H66A 113.9 . . ?
C67 C66 H66B 113.9 . . ?
Ti2 C66 H66B 113.9 . . ?
H66A C66 H66B 111.1 . . ?
C72 C67 C68 117.95(14) . . ?
C72 C67 C66 121.06(13) . . ?
C68 C67 C66 120.64(13) . . ?
C72 C67 Ti2 96.03(9) . . ?
C68 C67 Ti2 112.65(9) . . ?
C66 C67 Ti2 56.01(6) . . ?
C69 C68 C67 121.29(15) . . ?
C69 C68 H68 119.4 . . ?
C67 C68 H68 119.4 . . ?
C68 C69 C70 119.97(17) . . ?
C68 C69 H69 120.0 . . ?
C70 C69 H69 120.0 . . ?
C71 C70 C69 120.19(17) . . ?
C71 C70 H70 119.9 . . ?
C69 C70 H70 119.9 . . ?
C70 C71 C72 120.52(17) . . ?
C70 C71 H71 119.7 . . ?
C72 C71 H71 119.7 . . ?
C71 C72 C67 120.06(17) . . ?
C71 C72 H72 120.0 . . ?
C67 C72 H72 120.0 . . ?
C74 C73 C78 119.9(3) . . ?
C74 C73 D73 120.1 . . ?
C78 C73 D73 120.1 . . ?
C75 C74 C73 122.1(3) . . ?
C75 C74 D74 118.9 . . ?
C73 C74 D74 118.9 . . ?
C74 C75 C76 119.9(3) . . ?
C74 C75 D75 120.0 . . ?
C76 C75 D75 120.0 . . ?
C75 C76 C77 120.9(3) . . ?
C75 C76 D76 119.5 . . ?
C77 C76 D76 119.5 . . ?
C76 C77 C78 118.9(3) . . ?
C76 C77 D77 120.6 . . ?
C78 C77 D77 120.6 . . ?
C73 C78 C77 118.4(3) . . ?
C73 C78 D78 120.8 . . ?
C77 C78 D78 120.8 . . ?

_refine_diff_density_max         0.418
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.046

####################################################################### 
# 
# 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_1_a
_database_code_depnum_ccdc_archive 'CCDC 2269063'
loop_
_audit_author_name
_audit_author_address
'Dr. Shek-Man Yiu '
;City University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2023-11-24 deposited with the CCDC.	2023-11-28 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         ?
_chemical_formula_sum            'C82 H96 N2 O4.50 Zr2'
_chemical_formula_weight         1364.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   19.3473(4)
_cell_length_b                   10.0880(2)
_cell_length_c                   37.1203(9)
_cell_angle_alpha                90
_cell_angle_beta                 91.1040(10)
_cell_angle_gamma                90
_cell_volume                     7243.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9871
_cell_measurement_theta_min      3.27
_cell_measurement_theta_max      74.73

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_F_000             2872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    2.747
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5512
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro focus'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            79722
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         3.268
_diffrn_reflns_theta_max         74.748
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14829
_reflns_number_gt                12578
_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 Apex3'
_computing_cell_refinement       'Bruker Saint'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  
'SHELXL-2016/6 (Sheldrick, 2016), olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_molecular_graphics    
'Bruker Apex3, Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
'Bruker Apex3, Olex2 1.5 (Dolomanov et al., 2009)'
_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)+(0.0716P)²+3.5449P] 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         14829
_refine_ls_number_parameters     934
_refine_ls_number_restraints     456
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0453
_refine_ls_wR_factor_ref         0.1239
_refine_ls_wR_factor_gt          0.1160
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.017
_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 0.28092(2) 0.39390(2) 0.60152(2) 0.04102(8) Uani 1 1 d . . . . .
Zr2 Zr 0.60500(2) 0.43961(2) 0.64594(2) 0.03764(7) Uani 1 1 d . . . . .
O1 O 0.18255(9) 0.36778(19) 0.58750(5) 0.0411(4) Uani 1 1 d . . . . .
O2 O 0.70411(9) 0.43747(19) 0.65967(5) 0.0400(4) Uani 1 1 d . . . . .
O3 O 0.30087(14) 0.2622(3) 0.54937(6) 0.0680(6) Uani 1 1 d . . . . .
O4 O 0.63079(11) 0.2871(2) 0.60046(5) 0.0526(5) Uani 1 1 d . . . . .
N1 N 0.25967(10) 0.1684(2) 0.62122(6) 0.0374(4) Uani 1 1 d . . . . .
N2 N 0.61913(10) 0.2301(2) 0.67839(5) 0.0349(4) Uani 1 1 d . . . . .
C1 C 0.12563(12) 0.2983(3) 0.59487(7) 0.0390(5) Uani 1 1 d . . . . .
C2 C 0.05982(13) 0.3561(3) 0.58821(7) 0.0420(5) Uani 1 1 d . . . . .
C3 C 0.00232(13) 0.2831(3) 0.59799(8) 0.0475(6) Uani 1 1 d . . . . .
H3 H -0.042106 0.320399 0.593492 0.057 Uiso 1 1 calc R U . . .
C4 C 0.00604(14) 0.1581(3) 0.61405(8) 0.0478(6) Uani 1 1 d . . . . .
C5 C 0.07120(14) 0.1053(3) 0.61979(8) 0.0440(6) Uani 1 1 d . . . . .
H5 H 0.075168 0.020857 0.630963 0.053 Uiso 1 1 calc R U . . .
C6 C 0.13167(13) 0.1710(3) 0.60983(7) 0.0409(5) Uani 1 1 d . . . . .
C7 C 0.19908(13) 0.1014(3) 0.61606(7) 0.0409(5) Uani 1 1 d . . . . .
C8 C 0.19844(15) -0.0370(3) 0.61723(9) 0.0509(7) Uani 1 1 d . . . . .
H8 H 0.157098 -0.083708 0.611342 0.061 Uiso 1 1 calc R U . . .
C9 C 0.25738(16) -0.1064(3) 0.62687(10) 0.0567(8) Uani 1 1 d . . . . .
H9 H 0.256667 -0.200455 0.628036 0.068 Uiso 1 1 calc R U . . .
C10 C 0.31718(15) -0.0378(3) 0.63477(9) 0.0507(7) Uani 1 1 d . . . . .
H10 H 0.357726 -0.083640 0.642473 0.061 Uiso 1 1 calc R U . . .
C11 C 0.31766(13) 0.0992(3) 0.63137(7) 0.0403(5) Uani 1 1 d . . . . .
C12 C 0.38181(12) 0.1782(3) 0.63649(7) 0.0403(5) Uani 1 1 d . . . . .
C13 C 0.38130(13) 0.3082(3) 0.62327(8) 0.0440(6) Uani 1 1 d . . . . .
C14 C 0.44349(13) 0.3798(3) 0.62679(8) 0.0474(6) Uani 1 1 d . . . . .
H14 H 0.444672 0.467688 0.617636 0.057 Uiso 1 1 calc R U . . .
C15 C 0.50400(13) 0.3284(3) 0.64311(7) 0.0420(5) Uani 1 1 d . . . . .
C16 C 0.50103(12) 0.1985(3) 0.65681(7) 0.0385(5) Uani 1 1 d . . . . .
C17 C 0.44060(13) 0.1241(3) 0.65383(7) 0.0398(5) Uani 1 1 d . . . . .
H17 H 0.439063 0.036998 0.663496 0.048 Uiso 1 1 calc R U . . .
C18 C 0.56462(12) 0.1450(3) 0.67453(7) 0.0376(5) Uani 1 1 d . . . . .
C19 C 0.56891(15) 0.0138(3) 0.68600(8) 0.0496(6) Uani 1 1 d . . . . .
H19 H 0.530309 -0.043766 0.683171 0.059 Uiso 1 1 calc R U . . .
C20 C 0.62977(17) -0.0319(3) 0.70150(10) 0.0580(8) Uani 1 1 d . . . . .
H20 H 0.633726 -0.121398 0.709215 0.070 Uiso 1 1 calc R U . . .
C21 C 0.68435(15) 0.0534(3) 0.70561(9) 0.0498(7) Uani 1 1 d . . . . .
H21 H 0.726763 0.022117 0.715757 0.060 Uiso 1 1 calc R U . . .
C22 C 0.67841(12) 0.1856(3) 0.69508(6) 0.0374(5) Uani 1 1 d . . . . .
C23 C 0.73889(12) 0.2746(3) 0.70239(6) 0.0371(5) Uani 1 1 d . . . . .
C24 C 0.78662(13) 0.2388(3) 0.72963(7) 0.0407(5) Uani 1 1 d . . . . .
H24 H 0.777322 0.162986 0.743922 0.049 Uiso 1 1 calc R U . . .
C25 C 0.84669(14) 0.3096(3) 0.73649(7) 0.0439(6) Uani 1 1 d . . . . .
C26 C 0.85880(15) 0.4200(3) 0.71517(8) 0.0513(7) Uani 1 1 d . . . . .
H26 H 0.900400 0.468259 0.719204 0.062 Uiso 1 1 calc R U . . .
C27 C 0.81329(14) 0.4638(3) 0.68820(8) 0.0473(6) Uani 1 1 d . . . . .
C28 C 0.75170(13) 0.3909(3) 0.68296(7) 0.0392(5) Uani 1 1 d . . . . .
C29 C 0.05279(13) 0.4930(3) 0.57020(7) 0.0464(6) Uani 1 1 d . . . . .
C30 C -0.02338(16) 0.5320(4) 0.56452(10) 0.0613(9) Uani 1 1 d . . . . .
H30A H -0.047229 0.463383 0.550321 0.092 Uiso 1 1 calc R U . . .
H30B H -0.026127 0.616718 0.551649 0.092 Uiso 1 1 calc R U . . .
H30C H -0.045381 0.540804 0.587957 0.092 Uiso 1 1 calc R U . . .
C31 C 0.08639(17) 0.6007(3) 0.59356(10) 0.0574(7) Uani 1 1 d . . . . .
H31A H 0.065259 0.601039 0.617341 0.086 Uiso 1 1 calc R U . . .
H31B H 0.079448 0.687264 0.582059 0.086 Uiso 1 1 calc R U . . .
H31C H 0.136020 0.582950 0.596262 0.086 Uiso 1 1 calc R U . . .
C32 C 0.08584(16) 0.4901(4) 0.53291(8) 0.0571(8) Uani 1 1 d . . . . .
H32A H 0.135586 0.473663 0.535695 0.086 Uiso 1 1 calc R U . . .
H32B H 0.078317 0.575441 0.520874 0.086 Uiso 1 1 calc R U . . .
H32C H 0.064710 0.419203 0.518385 0.086 Uiso 1 1 calc R U . . .
C33 C -0.05872(15) 0.0811(4) 0.62545(10) 0.0607(9) Uani 1 1 d . . . . .
C34 C -0.0480(8) -0.0633(18) 0.6147(6) 0.105(5) Uani 0.5 1 d . U P A 1
H34A H -0.035376 -0.067814 0.589325 0.158 Uiso 0.5 1 calc R U P A 1
H34B H -0.090843 -0.112951 0.618310 0.158 Uiso 0.5 1 calc R U P A 1
H34C H -0.010852 -0.101821 0.629695 0.158 Uiso 0.5 1 calc R U P A 1
C35 C -0.0639(10) 0.097(2) 0.6631(5) 0.112(5) Uani 0.5 1 d . U P A 1
H35A H -0.019518 0.075637 0.674814 0.168 Uiso 0.5 1 calc R U P A 1
H35B H -0.099840 0.038223 0.672185 0.168 Uiso 0.5 1 calc R U P A 1
H35C H -0.076067 0.189481 0.668495 0.168 Uiso 0.5 1 calc R U P A 1
C36 C -0.1219(6) 0.1269(14) 0.6038(4) 0.093(4) Uani 0.5 1 d . U P A 1
H36A H -0.130762 0.220565 0.608936 0.139 Uiso 0.5 1 calc R U P A 1
H36B H -0.162058 0.073887 0.610547 0.139 Uiso 0.5 1 calc R U P A 1
H36C H -0.113438 0.115669 0.578053 0.139 Uiso 0.5 1 calc R U P A 1
C34A C -0.0682(9) -0.046(2) 0.6035(4) 0.107(6) Uani 0.5 1 d . U P A 2
H34D H -0.081651 -0.023294 0.578661 0.160 Uiso 0.5 1 calc R U P A 2
H34E H -0.104472 -0.100309 0.614198 0.160 Uiso 0.5 1 calc R U P A 2
H34F H -0.024738 -0.095676 0.603567 0.160 Uiso 0.5 1 calc R U P A 2
C35A C -0.0545(10) 0.0339(18) 0.6648(5) 0.098(5) Uani 0.5 1 d . U P A 2
H35D H -0.020469 -0.037766 0.667048 0.147 Uiso 0.5 1 calc R U P A 2
H35E H -0.099880 0.001302 0.672035 0.147 Uiso 0.5 1 calc R U P A 2
H35F H -0.040446 0.107929 0.680358 0.147 Uiso 0.5 1 calc R U P A 2
C36A C -0.1252(6) 0.1668(17) 0.6254(4) 0.104(4) Uani 0.5 1 d . U P A 2
H36D H -0.118334 0.242867 0.641533 0.155 Uiso 0.5 1 calc R U P A 2
H36E H -0.164012 0.113292 0.633861 0.155 Uiso 0.5 1 calc R U P A 2
H36F H -0.135425 0.198373 0.600950 0.155 Uiso 0.5 1 calc R U P A 2
C37 C 0.89618(15) 0.2691(3) 0.76753(8) 0.0528(7) Uani 1 1 d . . . . .
C38 C 0.8623(3) 0.3066(7) 0.80284(11) 0.109(2) Uani 1 1 d . . . . .
H38A H 0.854663 0.402634 0.803474 0.164 Uiso 1 1 calc R U . . .
H38B H 0.892494 0.280644 0.823113 0.164 Uiso 1 1 calc R U . . .
H38C H 0.817820 0.260705 0.804614 0.164 Uiso 1 1 calc R U . . .
C39 C 0.9081(2) 0.1221(4) 0.76793(12) 0.0754(11) Uani 1 1 d . . . . .
H39A H 0.863964 0.076295 0.771290 0.113 Uiso 1 1 calc R U . . .
H39B H 0.940083 0.099283 0.787746 0.113 Uiso 1 1 calc R U . . .
H39C H 0.927865 0.094576 0.745003 0.113 Uiso 1 1 calc R U . . .
C40 C 0.9655(2) 0.3377(6) 0.76481(17) 0.116(2) Uani 1 1 d . . . . .
H40A H 0.984996 0.320095 0.741104 0.174 Uiso 1 1 calc R U . . .
H40B H 0.997056 0.303846 0.783647 0.174 Uiso 1 1 calc R U . . .
H40C H 0.959453 0.433388 0.767931 0.174 Uiso 1 1 calc R U . . .
C41 C 0.82881(16) 0.5866(4) 0.66530(10) 0.0626(9) Uani 1 1 d . . . . .
C42 C 0.9027(2) 0.6361(6) 0.67266(17) 0.113(2) Uani 1 1 d . . . . .
H42A H 0.907161 0.665407 0.697773 0.169 Uiso 1 1 calc R U . . .
H42B H 0.912525 0.710578 0.656594 0.169 Uiso 1 1 calc R U . . .
H42C H 0.935473 0.564160 0.668327 0.169 Uiso 1 1 calc R U . . .
C43 C 0.82267(18) 0.5527(4) 0.62496(10) 0.0671(10) Uani 1 1 d . . . . .
H43A H 0.851566 0.475464 0.619794 0.101 Uiso 1 1 calc R U . . .
H43B H 0.838142 0.628498 0.610712 0.101 Uiso 1 1 calc R U . . .
H43C H 0.774373 0.532516 0.618674 0.101 Uiso 1 1 calc R U . . .
C44 C 0.7788(2) 0.6998(4) 0.67432(11) 0.0675(9) Uani 1 1 d . . . . .
H44A H 0.731364 0.673092 0.667995 0.101 Uiso 1 1 calc R U . . .
H44B H 0.790963 0.779060 0.660547 0.101 Uiso 1 1 calc R U . . .
H44C H 0.782083 0.719485 0.700145 0.101 Uiso 1 1 calc R U . . .
C45 C 0.33112(18) 0.5495(4) 0.56484(11) 0.0662(9) Uani 1 1 d . . . . .
H45A H 0.346511 0.624859 0.580086 0.079 Uiso 1 1 calc R U . . .
H45B H 0.372956 0.509540 0.554401 0.079 Uiso 1 1 calc R U . . .
C46 C 0.28796(17) 0.6024(4) 0.53510(9) 0.0604(8) Uani 1 1 d . . . . .
C47 C 0.2812(3) 0.5386(5) 0.50204(10) 0.0821(13) Uani 1 1 d . . . . .
H47 H 0.307834 0.461438 0.497585 0.099 Uiso 1 1 calc R U . . .
C48 C 0.2361(3) 0.5859(7) 0.47531(12) 0.1020(17) Uani 1 1 d . . . . .
H48 H 0.231404 0.539171 0.453174 0.122 Uiso 1 1 calc R U . . .
C49 C 0.1988(2) 0.6972(7) 0.48047(15) 0.1008(19) Uani 1 1 d . . . . .
H49 H 0.168457 0.729171 0.462024 0.121 Uiso 1 1 calc R U . . .
C50 C 0.2052(2) 0.7633(5) 0.51228(15) 0.0882(15) Uani 1 1 d . . . . .
H50 H 0.179206 0.841892 0.516021 0.106 Uiso 1 1 calc R U . . .
C51 C 0.2492(2) 0.7168(5) 0.53923(12) 0.0744(10) Uani 1 1 d . . . . .
H51 H 0.253033 0.764731 0.561213 0.089 Uiso 1 1 calc R U . . .
C52 C 0.26241(18) 0.5392(3) 0.64769(9) 0.0556(7) Uani 1 1 d . . . . .
H52A H 0.304304 0.590322 0.654557 0.067 Uiso 1 1 calc R U . . .
H52B H 0.223202 0.599968 0.642715 0.067 Uiso 1 1 calc R U . . .
C53 C 0.24584(17) 0.4361(3) 0.67396(8) 0.0519(7) Uani 1 1 d . . . . .
C54 C 0.17931(19) 0.3835(4) 0.67604(9) 0.0595(8) Uani 1 1 d . . . . .
H54 H 0.142654 0.422089 0.662247 0.071 Uiso 1 1 calc R U . . .
C55 C 0.1661(2) 0.2755(5) 0.69806(10) 0.0766(11) Uani 1 1 d . . . . .
H55 H 0.120492 0.241104 0.699256 0.092 Uiso 1 1 calc R U . . .
C56 C 0.2187(3) 0.2176(5) 0.71821(10) 0.0854(13) Uani 1 1 d . . . . .
H56 H 0.209487 0.142669 0.732872 0.102 Uiso 1 1 calc R U . . .
C57 C 0.2847(3) 0.2694(4) 0.71691(11) 0.0790(11) Uani 1 1 d . . . . .
H57 H 0.320979 0.230847 0.731008 0.095 Uiso 1 1 calc R U . . .
C58 C 0.2980(2) 0.3760(4) 0.69535(10) 0.0640(8) Uani 1 1 d . . . . .
H58 H 0.343650 0.410581 0.694791 0.077 Uiso 1 1 calc R U . . .
C59 C 0.2458(3) 0.2034(6) 0.52742(13) 0.0930(14) Uani 1 1 d . . . . .
H59A H 0.211712 0.271673 0.519861 0.112 Uiso 1 1 calc R U . . .
H59B H 0.221613 0.133624 0.541064 0.112 Uiso 1 1 calc R U . . .
C60 C 0.2802(5) 0.1458(10) 0.4955(2) 0.163(4) Uani 1 1 d . . . . .
H60A H 0.258709 0.059941 0.488837 0.195 Uiso 1 1 calc R U . . .
H60B H 0.276162 0.206670 0.474685 0.195 Uiso 1 1 calc R U . . .
C61 C 0.3524(5) 0.1271(10) 0.50606(19) 0.157(4) Uani 1 1 d . . . . .
H61A H 0.382644 0.149048 0.485692 0.188 Uiso 1 1 calc R U . . .
H61B H 0.360768 0.033743 0.513065 0.188 Uiso 1 1 calc R U . . .
C62 C 0.3676(3) 0.2167(7) 0.53715(14) 0.1056(19) Uani 1 1 d . . . . .
H62A H 0.392583 0.168292 0.556611 0.127 Uiso 1 1 calc R U . . .
H62B H 0.396359 0.292618 0.529550 0.127 Uiso 1 1 calc R U . . .
C63 C 0.61895(19) 0.5856(4) 0.59791(10) 0.0647(9) Uani 0.5 1 d . . P B 1
H63C H 0.655862 0.647910 0.605678 0.078 Uiso 0.5 1 calc R U P B 1
H63D H 0.638439 0.532067 0.578200 0.078 Uiso 0.5 1 calc R U P B 1
C64 C 0.5649(8) 0.6675(14) 0.5811(3) 0.0498(15) Uani 0.5 1 d D U P B 1
C65 C 0.5453(4) 0.6267(10) 0.5465(2) 0.0627(16) Uani 0.5 1 d D U P B 1
H65 H 0.568697 0.554876 0.535614 0.075 Uiso 0.5 1 calc R U P B 1
C66 C 0.4920(5) 0.6898(11) 0.5279(3) 0.0757(18) Uani 0.5 1 d D U P B 1
H66 H 0.479470 0.662072 0.504194 0.091 Uiso 0.5 1 calc R U P B 1
C67 C 0.4563(5) 0.7952(12) 0.5441(2) 0.0775(19) Uani 0.5 1 d D U P B 1
H67 H 0.417464 0.832880 0.531950 0.093 Uiso 0.5 1 calc R U P B 1
C68 C 0.4765(5) 0.8451(12) 0.5774(3) 0.0790(18) Uani 0.5 1 d D U P B 1
H68 H 0.457220 0.923718 0.587022 0.095 Uiso 0.5 1 calc R U P B 1
C69 C 0.5278(4) 0.7711(10) 0.5960(3) 0.0658(16) Uani 0.5 1 d D U P B 1
H69 H 0.537625 0.793746 0.620393 0.079 Uiso 0.5 1 calc R U P B 1
C63A C 0.61895(19) 0.5856(4) 0.59791(10) 0.0647(9) Uani 0.5 1 d . U P B 2
H63A H 0.655909 0.648216 0.605418 0.078 Uiso 0.5 1 calc R U P B 2
H63B H 0.637698 0.532541 0.577908 0.078 Uiso 0.5 1 calc R U P B 2
C64A C 0.5632(8) 0.6660(14) 0.5823(4) 0.0534(15) Uani 0.5 1 d D U P B 2
C65A C 0.5214(5) 0.6400(11) 0.5522(3) 0.0733(18) Uani 0.5 1 d D U P B 2
H65A H 0.527829 0.555721 0.541428 0.088 Uiso 0.5 1 calc R U P B 2
C66A C 0.4716(5) 0.7196(11) 0.5358(3) 0.0804(19) Uani 0.5 1 d D U P B 2
H66A H 0.448334 0.701225 0.513626 0.096 Uiso 0.5 1 calc R U P B 2
C67A C 0.4616(6) 0.8289(12) 0.5569(4) 0.090(2) Uani 0.5 1 d D U P B 2
H67A H 0.421345 0.879618 0.551436 0.108 Uiso 0.5 1 calc R U P B 2
C68A C 0.5028(5) 0.8747(12) 0.5851(3) 0.0891(19) Uani 0.5 1 d D U P B 2
H68A H 0.495268 0.959241 0.595557 0.107 Uiso 0.5 1 calc R U P B 2
C69A C 0.5569(5) 0.7902(10) 0.5979(3) 0.0744(17) Uani 0.5 1 d D U P B 2
H69A H 0.587896 0.818237 0.616532 0.089 Uiso 0.5 1 calc R U P B 2
C70 C 0.5613(2) 0.6062(3) 0.68003(11) 0.0642(9) Uani 1 1 d . . . . .
H70A H 0.591569 0.685130 0.681583 0.077 Uiso 1 1 calc R U . . .
H70B H 0.513465 0.631665 0.672981 0.077 Uiso 1 1 calc R U . . .
C71 C 0.56523(18) 0.5210(4) 0.71230(9) 0.0592(8) Uani 1 1 d . . . . .
C72 C 0.51105(19) 0.4352(4) 0.72176(11) 0.0650(9) Uani 1 1 d . . . . .
H72 H 0.467993 0.441289 0.709131 0.078 Uiso 1 1 calc R U . . .
C73 C 0.5188(2) 0.3424(5) 0.74889(11) 0.0764(11) Uani 1 1 d . . . . .
H73 H 0.481569 0.284777 0.754227 0.092 Uiso 1 1 calc R U . . .
C74 C 0.5805(3) 0.3326(5) 0.76844(11) 0.0796(11) Uani 1 1 d . . . . .
H74 H 0.585785 0.269095 0.787195 0.096 Uiso 1 1 calc R U . . .
C75 C 0.6340(2) 0.4174(5) 0.75996(11) 0.0757(11) Uani 1 1 d . . . . .
H75 H 0.676365 0.413247 0.773325 0.091 Uiso 1 1 calc R U . . .
C76 C 0.62652(18) 0.5074(4) 0.73241(9) 0.0623(8) Uani 1 1 d . . . . .
H76 H 0.664583 0.562715 0.726806 0.075 Uiso 1 1 calc R U . . .
C77 C 0.5853(2) 0.2518(6) 0.57034(10) 0.0824(12) Uani 1 1 d . . . . .
H77A H 0.542920 0.208456 0.579073 0.099 Uiso 1 1 calc R U . . .
H77B H 0.571924 0.331790 0.556440 0.099 Uiso 1 1 calc R U . . .
C78 C 0.6235(4) 0.1624(9) 0.54834(17) 0.132(3) Uani 1 1 d . . . . .
H78A H 0.646777 0.210612 0.528748 0.159 Uiso 1 1 calc R U . . .
H78B H 0.592832 0.093937 0.537607 0.159 Uiso 1 1 calc R U . . .
C79 C 0.6758(4) 0.1009(8) 0.5739(2) 0.131(3) Uani 1 1 d . . . . .
H79A H 0.655889 0.023711 0.586521 0.157 Uiso 1 1 calc R U . . .
H79B H 0.717509 0.072124 0.561035 0.157 Uiso 1 1 calc R U . . .
C80 C 0.69232(19) 0.2079(5) 0.59934(9) 0.0703(10) Uani 1 1 d . . . . .
H80A H 0.703990 0.171657 0.623492 0.084 Uiso 1 1 calc R U . . .
H80B H 0.731864 0.260931 0.590874 0.084 Uiso 1 1 calc R U . . .
O5 O 0.9207(6) 1.0191(10) 0.5060(3) 0.142(3) Uani 0.5 1 d D U P C -1
C81 C 0.9754(8) 1.1139(18) 0.5028(6) 0.105(4) Uani 0.5 1 d D U P C -1
H81A H 0.968659 1.187665 0.519931 0.126 Uiso 0.5 1 calc R U P C -1
H81B H 0.975186 1.150946 0.478060 0.126 Uiso 0.5 1 calc R U P C -1
C82 C 1.0436(7) 1.0456(15) 0.5107(4) 0.111(3) Uani 0.5 1 d D U P C -1
H82A H 1.079193 1.068559 0.492988 0.134 Uiso 0.5 1 calc R U P C -1
H82B H 1.061248 1.064345 0.535430 0.134 Uiso 0.5 1 calc R U P C -1
C83 C 1.0187(11) 0.905(2) 0.5066(8) 0.141(5) Uani 0.5 1 d D U P C -1
H83A H 1.028707 0.857178 0.529411 0.169 Uiso 0.5 1 calc R U P C -1
H83B H 1.045688 0.861811 0.487521 0.169 Uiso 0.5 1 calc R U P C -1
C84 C 0.9394(10) 0.8883(15) 0.4970(6) 0.146(5) Uani 0.5 1 d D U P C -1
H84A H 0.930916 0.867955 0.471203 0.175 Uiso 0.5 1 calc R U P C -1
H84B H 0.916721 0.821211 0.512237 0.175 Uiso 0.5 1 calc R U P C -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 O1 1.9809(17) . ?
Zr1 C13 2.261(2) . ?
Zr1 C52 2.289(3) . ?
Zr1 C45 2.305(3) . ?
Zr1 O3 2.385(2) . ?
Zr1 N1 2.427(2) . ?
Zr1 C53 2.818(3) . ?
Zr2 O2 1.9748(17) . ?
Zr2 C15 2.254(3) . ?
Zr2 C70 2.277(3) . ?
Zr2 C63A 2.332(3) . ?
Zr2 C63 2.332(3) . ?
Zr2 O4 2.345(2) . ?
Zr2 N2 2.446(2) . ?
Zr2 C71 2.721(3) . ?
O1 C1 1.338(3) . ?
O2 C28 1.336(3) . ?
O3 C62 1.452(5) . ?
O3 C59 1.455(6) . ?
O4 C80 1.435(4) . ?
O4 C77 1.453(4) . ?
N1 C7 1.363(3) . ?
N1 C11 1.368(3) . ?
N2 C18 1.365(3) . ?
N2 C22 1.368(3) . ?
C1 C6 1.403(4) . ?
C1 C2 1.418(4) . ?
C2 C3 1.388(4) . ?
C2 C29 1.539(4) . ?
C3 C4 1.397(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(4) . ?
C4 C33 1.540(4) . ?
C5 C6 1.400(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.495(4) . ?
C7 C8 1.397(4) . ?
C8 C9 1.379(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.375(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.388(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.484(4) . ?
C12 C13 1.400(4) . ?
C12 C17 1.406(4) . ?
C13 C14 1.408(4) . ?
C14 C15 1.407(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.407(4) . ?
C16 C17 1.392(4) . ?
C16 C18 1.485(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.393(4) . ?
C19 C20 1.380(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.368(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.395(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.496(3) . ?
C23 C28 1.402(4) . ?
C23 C24 1.404(3) . ?
C24 C25 1.384(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(4) . ?
C25 C37 1.539(4) . ?
C26 C27 1.392(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.410(4) . ?
C27 C41 1.535(4) . ?
C29 C31 1.528(5) . ?
C29 C32 1.536(4) . ?
C29 C30 1.536(4) . ?
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 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.41(2) . ?
C33 C36 1.520(10) . ?
C33 C34A 1.527(17) . ?
C33 C35A 1.537(15) . ?
C33 C34 1.52(2) . ?
C33 C36A 1.551(14) . ?
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 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 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 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C37 C39 1.501(5) . ?
C37 C40 1.515(5) . ?
C37 C38 1.525(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.533(5) . ?
C41 C43 1.538(6) . ?
C41 C44 1.539(6) . ?
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 1.471(5) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C51 1.386(6) . ?
C46 C47 1.390(6) . ?
C47 C48 1.393(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.350(9) . ?
C48 H48 0.9500 . ?
C49 C50 1.359(9) . ?
C49 H49 0.9500 . ?
C50 C51 1.384(6) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C53 1.465(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.395(5) . ?
C53 C58 1.409(5) . ?
C54 C55 1.389(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.380(7) . ?
C55 H55 0.9500 . ?
C56 C57 1.383(7) . ?
C56 H56 0.9500 . ?
C57 C58 1.368(6) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 C60 1.487(7) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.456(12) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.491(10) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.463(14) . ?
C63 H63C 0.9900 . ?
C63 H63D 0.9900 . ?
C64 C69 1.389(9) . ?
C64 C65 1.393(8) . ?
C65 C66 1.385(8) . ?
C65 H65 0.9500 . ?
C66 C67 1.409(9) . ?
C66 H66 0.9500 . ?
C67 C68 1.381(9) . ?
C67 H67 0.9500 . ?
C68 C69 1.411(8) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C63A C64A 1.460(16) . ?
C63A H63A 0.9900 . ?
C63A H63B 0.9900 . ?
C64A C69A 1.386(9) . ?
C64A C65A 1.391(9) . ?
C65A C66A 1.385(8) . ?
C65A H65A 0.9500 . ?
C66A C67A 1.367(9) . ?
C66A H66A 0.9500 . ?
C67A C68A 1.384(9) . ?
C67A H67A 0.9500 . ?
C68A C69A 1.424(8) . ?
C68A H68A 0.9500 . ?
C69A H69A 0.9500 . ?
C70 C71 1.475(6) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C76 1.396(5) . ?
C71 C72 1.410(5) . ?
C72 C73 1.380(6) . ?
C72 H72 0.9500 . ?
C73 C74 1.388(7) . ?
C73 H73 0.9500 . ?
C74 C75 1.385(7) . ?
C74 H74 0.9500 . ?
C75 C76 1.374(6) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C77 C78 1.431(8) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C79 1.508(10) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C80 1.464(7) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
O5 C84 1.411(15) . ?
O5 C81 1.433(16) . ?
C81 C82 1.513(15) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.505(17) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.576(17) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?

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 C13 149.01(9) . . ?
O1 Zr1 C52 96.80(10) . . ?
C13 Zr1 C52 97.08(11) . . ?
O1 Zr1 C45 110.43(10) . . ?
C13 Zr1 C45 95.90(12) . . ?
C52 Zr1 C45 94.59(15) . . ?
O1 Zr1 O3 83.25(9) . . ?
C13 Zr1 O3 85.73(10) . . ?
C52 Zr1 O3 174.01(11) . . ?
C45 Zr1 O3 79.82(14) . . ?
O1 Zr1 N1 77.70(7) . . ?
C13 Zr1 N1 71.52(9) . . ?
C52 Zr1 N1 110.16(10) . . ?
C45 Zr1 N1 153.15(12) . . ?
O3 Zr1 N1 75.73(8) . . ?
O1 Zr1 C53 91.31(9) . . ?
C13 Zr1 C53 86.44(10) . . ?
C52 Zr1 C53 31.21(11) . . ?
C45 Zr1 C53 124.94(14) . . ?
O3 Zr1 C53 154.71(10) . . ?
N1 Zr1 C53 78.97(8) . . ?
O2 Zr2 C15 147.49(9) . . ?
O2 Zr2 C70 103.55(12) . . ?
C15 Zr2 C70 93.56(12) . . ?
O2 Zr2 C63A 94.47(11) . . ?
C15 Zr2 C63A 113.05(12) . . ?
C70 Zr2 C63A 90.49(15) . . ?
O2 Zr2 C63 94.47(11) . . ?
C15 Zr2 C63 113.05(12) . . ?
C70 Zr2 C63 90.49(15) . . ?
O2 Zr2 O4 87.68(8) . . ?
C15 Zr2 O4 80.57(9) . . ?
C70 Zr2 O4 166.17(12) . . ?
C63A Zr2 O4 80.47(12) . . ?
C63 Zr2 O4 80.47(12) . . ?
O2 Zr2 N2 76.39(7) . . ?
C15 Zr2 N2 71.42(8) . . ?
C70 Zr2 N2 113.80(11) . . ?
C63A Zr2 N2 155.34(11) . . ?
C63 Zr2 N2 155.34(11) . . ?
O4 Zr2 N2 76.36(7) . . ?
O2 Zr2 C71 93.43(9) . . ?
C15 Zr2 C71 86.13(10) . . ?
C70 Zr2 C71 32.82(13) . . ?
C63A Zr2 C71 122.70(14) . . ?
C63 Zr2 C71 122.70(14) . . ?
O4 Zr2 C71 156.55(10) . . ?
N2 Zr2 C71 81.14(10) . . ?
C1 O1 Zr1 143.75(16) . . ?
C28 O2 Zr2 145.53(16) . . ?
C62 O3 C59 110.0(4) . . ?
C62 O3 Zr1 126.0(3) . . ?
C59 O3 Zr1 123.6(2) . . ?
C80 O4 C77 109.3(3) . . ?
C80 O4 Zr2 125.05(19) . . ?
C77 O4 Zr2 125.5(2) . . ?
C7 N1 C11 119.0(2) . . ?
C7 N1 Zr1 124.92(17) . . ?
C11 N1 Zr1 114.73(16) . . ?
C18 N2 C22 118.7(2) . . ?
C18 N2 Zr2 114.38(15) . . ?
C22 N2 Zr2 126.21(16) . . ?
O1 C1 C6 119.8(2) . . ?
O1 C1 C2 119.3(2) . . ?
C6 C1 C2 120.9(2) . . ?
C3 C2 C1 117.2(3) . . ?
C3 C2 C29 121.7(2) . . ?
C1 C2 C29 121.1(2) . . ?
C2 C3 C4 123.8(2) . . ?
C2 C3 H3 118.1 . . ?
C4 C3 H3 118.1 . . ?
C5 C4 C3 117.0(3) . . ?
C5 C4 C33 120.5(3) . . ?
C3 C4 C33 122.5(2) . . ?
C4 C5 C6 122.8(3) . . ?
C4 C5 H5 118.6 . . ?
C6 C5 H5 118.6 . . ?
C5 C6 C1 118.3(2) . . ?
C5 C6 C7 117.9(2) . . ?
C1 C6 C7 123.8(2) . . ?
N1 C7 C8 119.9(2) . . ?
N1 C7 C6 122.3(2) . . ?
C8 C7 C6 117.8(2) . . ?
C9 C8 C7 120.5(3) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C10 C9 C8 119.2(3) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C9 C10 C11 119.3(3) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
N1 C11 C10 121.7(2) . . ?
N1 C11 C12 116.2(2) . . ?
C10 C11 C12 122.0(2) . . ?
C13 C12 C17 121.6(2) . . ?
C13 C12 C11 117.2(2) . . ?
C17 C12 C11 121.1(2) . . ?
C12 C13 C14 116.6(2) . . ?
C12 C13 Zr1 118.94(18) . . ?
C14 C13 Zr1 124.3(2) . . ?
C15 C14 C13 123.6(3) . . ?
C15 C14 H14 118.2 . . ?
C13 C14 H14 118.2 . . ?
C14 C15 C16 117.3(2) . . ?
C14 C15 Zr2 123.4(2) . . ?
C16 C15 Zr2 119.21(18) . . ?
C17 C16 C15 120.9(2) . . ?
C17 C16 C18 121.8(2) . . ?
C15 C16 C18 117.3(2) . . ?
C16 C17 C12 119.9(2) . . ?
C16 C17 H17 120.1 . . ?
C12 C17 H17 120.1 . . ?
N2 C18 C19 121.6(2) . . ?
N2 C18 C16 116.7(2) . . ?
C19 C18 C16 121.6(2) . . ?
C20 C19 C18 119.3(3) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C21 C20 C19 119.2(3) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C20 C21 C22 120.7(3) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
N2 C22 C21 120.3(2) . . ?
N2 C22 C23 122.1(2) . . ?
C21 C22 C23 117.6(2) . . ?
C28 C23 C24 117.8(2) . . ?
C28 C23 C22 123.7(2) . . ?
C24 C23 C22 118.5(2) . . ?
C25 C24 C23 122.6(2) . . ?
C25 C24 H24 118.7 . . ?
C23 C24 H24 118.7 . . ?
C24 C25 C26 117.4(2) . . ?
C24 C25 C37 120.6(3) . . ?
C26 C25 C37 122.0(2) . . ?
C25 C26 C27 123.6(3) . . ?
C25 C26 H26 118.2 . . ?
C27 C26 H26 118.2 . . ?
C26 C27 C28 117.1(3) . . ?
C26 C27 C41 121.8(3) . . ?
C28 C27 C41 121.2(2) . . ?
O2 C28 C23 120.0(2) . . ?
O2 C28 C27 118.4(2) . . ?
C23 C28 C27 121.5(2) . . ?
C31 C29 C32 110.2(3) . . ?
C31 C29 C30 107.0(3) . . ?
C32 C29 C30 107.2(2) . . ?
C31 C29 C2 111.0(2) . . ?
C32 C29 C2 109.8(3) . . ?
C30 C29 C2 111.5(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C35 C33 C36 114.5(10) . . ?
C34A C33 C35A 104.5(11) . . ?
C35 C33 C4 106.7(8) . . ?
C36 C33 C4 110.6(5) . . ?
C34A C33 C4 111.5(7) . . ?
C35A C33 C4 112.9(7) . . ?
C35 C33 C34 112.4(11) . . ?
C36 C33 C34 105.3(9) . . ?
C4 C33 C34 107.1(7) . . ?
C34A C33 C36A 112.1(10) . . ?
C35A C33 C36A 101.6(10) . . ?
C4 C33 C36A 113.5(6) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C34A H34D 109.5 . . ?
C33 C34A H34E 109.5 . . ?
H34D C34A H34E 109.5 . . ?
C33 C34A H34F 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C33 C35A H35D 109.5 . . ?
C33 C35A H35E 109.5 . . ?
H35D C35A H35E 109.5 . . ?
C33 C35A H35F 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C33 C36A H36D 109.5 . . ?
C33 C36A H36E 109.5 . . ?
H36D C36A H36E 109.5 . . ?
C33 C36A H36F 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C39 C37 C40 108.4(4) . . ?
C39 C37 C38 107.8(4) . . ?
C40 C37 C38 109.9(4) . . ?
C39 C37 C25 111.3(3) . . ?
C40 C37 C25 111.6(3) . . ?
C38 C37 C25 107.8(3) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C27 110.9(3) . . ?
C42 C41 C43 107.5(4) . . ?
C27 C41 C43 110.3(3) . . ?
C42 C41 C44 107.9(4) . . ?
C27 C41 C44 110.4(3) . . ?
C43 C41 C44 109.8(3) . . ?
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 Zr1 116.8(2) . . ?
C46 C45 H45A 108.1 . . ?
Zr1 C45 H45A 108.1 . . ?
C46 C45 H45B 108.1 . . ?
Zr1 C45 H45B 108.1 . . ?
H45A C45 H45B 107.3 . . ?
C51 C46 C47 116.2(4) . . ?
C51 C46 C45 121.3(4) . . ?
C47 C46 C45 122.5(4) . . ?
C46 C47 C48 121.2(5) . . ?
C46 C47 H47 119.4 . . ?
C48 C47 H47 119.4 . . ?
C49 C48 C47 120.8(5) . . ?
C49 C48 H48 119.6 . . ?
C47 C48 H48 119.6 . . ?
C48 C49 C50 119.5(4) . . ?
C48 C49 H49 120.3 . . ?
C50 C49 H49 120.3 . . ?
C49 C50 C51 120.4(5) . . ?
C49 C50 H50 119.8 . . ?
C51 C50 H50 119.8 . . ?
C50 C51 C46 121.9(5) . . ?
C50 C51 H51 119.0 . . ?
C46 C51 H51 119.0 . . ?
C53 C52 Zr1 94.77(19) . . ?
C53 C52 H52A 112.8 . . ?
Zr1 C52 H52A 112.8 . . ?
C53 C52 H52B 112.8 . . ?
Zr1 C52 H52B 112.8 . . ?
H52A C52 H52B 110.2 . . ?
C54 C53 C58 117.2(3) . . ?
C54 C53 C52 121.4(3) . . ?
C58 C53 C52 121.1(3) . . ?
C54 C53 Zr1 103.6(2) . . ?
C58 C53 Zr1 106.8(2) . . ?
C52 C53 Zr1 54.02(16) . . ?
C55 C54 C53 120.7(4) . . ?
C55 C54 H54 119.6 . . ?
C53 C54 H54 119.6 . . ?
C56 C55 C54 120.6(4) . . ?
C56 C55 H55 119.7 . . ?
C54 C55 H55 119.7 . . ?
C55 C56 C57 119.5(4) . . ?
C55 C56 H56 120.2 . . ?
C57 C56 H56 120.2 . . ?
C58 C57 C56 120.1(4) . . ?
C58 C57 H57 119.9 . . ?
C56 C57 H57 119.9 . . ?
C57 C58 C53 121.8(4) . . ?
C57 C58 H58 119.1 . . ?
C53 C58 H58 119.1 . . ?
O3 C59 C60 105.7(5) . . ?
O3 C59 H59A 110.6 . . ?
C60 C59 H59A 110.6 . . ?
O3 C59 H59B 110.6 . . ?
C60 C59 H59B 110.6 . . ?
H59A C59 H59B 108.7 . . ?
C61 C60 C59 106.2(6) . . ?
C61 C60 H60A 110.5 . . ?
C59 C60 H60A 110.5 . . ?
C61 C60 H60B 110.5 . . ?
C59 C60 H60B 110.5 . . ?
H60A C60 H60B 108.7 . . ?
C60 C61 C62 107.7(5) . . ?
C60 C61 H61A 110.2 . . ?
C62 C61 H61A 110.2 . . ?
C60 C61 H61B 110.2 . . ?
C62 C61 H61B 110.2 . . ?
H61A C61 H61B 108.5 . . ?
O3 C62 C61 105.6(5) . . ?
O3 C62 H62A 110.6 . . ?
C61 C62 H62A 110.6 . . ?
O3 C62 H62B 110.6 . . ?
C61 C62 H62B 110.6 . . ?
H62A C62 H62B 108.7 . . ?
C64 C63 Zr2 126.2(7) . . ?
C64 C63 H63C 105.8 . . ?
Zr2 C63 H63C 105.8 . . ?
C64 C63 H63D 105.8 . . ?
Zr2 C63 H63D 105.8 . . ?
H63C C63 H63D 106.2 . . ?
C69 C64 C65 117.1(12) . . ?
C69 C64 C63 128.7(9) . . ?
C65 C64 C63 114.0(8) . . ?
C66 C65 C64 120.8(10) . . ?
C66 C65 H65 119.6 . . ?
C64 C65 H65 119.6 . . ?
C65 C66 C67 119.9(9) . . ?
C65 C66 H66 120.1 . . ?
C67 C66 H66 120.1 . . ?
C68 C67 C66 121.7(9) . . ?
C68 C67 H67 119.2 . . ?
C66 C67 H67 119.2 . . ?
C67 C68 C69 115.4(9) . . ?
C67 C68 H68 122.3 . . ?
C69 C68 H68 122.3 . . ?
C64 C69 C68 124.5(10) . . ?
C64 C69 H69 117.7 . . ?
C68 C69 H69 117.7 . . ?
C64A C63A Zr2 124.0(7) . . ?
C64A C63A H63A 106.3 . . ?
Zr2 C63A H63A 106.3 . . ?
C64A C63A H63B 106.3 . . ?
Zr2 C63A H63B 106.3 . . ?
H63A C63A H63B 106.4 . . ?
C69A C64A C65A 116.8(13) . . ?
C69A C64A C63A 114.0(9) . . ?
C65A C64A C63A 128.9(10) . . ?
C66A C65A C64A 129.2(12) . . ?
C66A C65A H65A 115.4 . . ?
C64A C65A H65A 115.4 . . ?
C67A C66A C65A 108.7(10) . . ?
C67A C66A H66A 125.6 . . ?
C65A C66A H66A 125.6 . . ?
C66A C67A C68A 128.0(10) . . ?
C66A C67A H67A 116.0 . . ?
C68A C67A H67A 116.0 . . ?
C67A C68A C69A 117.5(10) . . ?
C67A C68A H68A 121.2 . . ?
C69A C68A H68A 121.2 . . ?
C64A C69A C68A 118.1(11) . . ?
C64A C69A H69A 120.9 . . ?
C68A C69A H69A 120.9 . . ?
C71 C70 Zr2 90.4(2) . . ?
C71 C70 H70A 113.6 . . ?
Zr2 C70 H70A 113.6 . . ?
C71 C70 H70B 113.6 . . ?
Zr2 C70 H70B 113.6 . . ?
H70A C70 H70B 110.8 . . ?
C76 C71 C72 115.8(4) . . ?
C76 C71 C70 121.5(3) . . ?
C72 C71 C70 122.2(4) . . ?
C76 C71 Zr2 101.7(2) . . ?
C72 C71 Zr2 105.4(2) . . ?
C70 C71 Zr2 56.77(17) . . ?
C73 C72 C71 121.8(4) . . ?
C73 C72 H72 119.1 . . ?
C71 C72 H72 119.1 . . ?
C72 C73 C74 120.7(4) . . ?
C72 C73 H73 119.6 . . ?
C74 C73 H73 119.6 . . ?
C75 C74 C73 118.4(4) . . ?
C75 C74 H74 120.8 . . ?
C73 C74 H74 120.8 . . ?
C76 C75 C74 120.6(4) . . ?
C76 C75 H75 119.7 . . ?
C74 C75 H75 119.7 . . ?
C75 C76 C71 122.7(4) . . ?
C75 C76 H76 118.7 . . ?
C71 C76 H76 118.7 . . ?
C78 C77 O4 106.4(4) . . ?
C78 C77 H77A 110.5 . . ?
O4 C77 H77A 110.5 . . ?
C78 C77 H77B 110.5 . . ?
O4 C77 H77B 110.5 . . ?
H77A C77 H77B 108.6 . . ?
C77 C78 C79 104.3(4) . . ?
C77 C78 H78A 110.9 . . ?
C79 C78 H78A 110.9 . . ?
C77 C78 H78B 110.9 . . ?
C79 C78 H78B 110.9 . . ?
H78A C78 H78B 108.9 . . ?
C80 C79 C78 103.8(5) . . ?
C80 C79 H79A 111.0 . . ?
C78 C79 H79A 111.0 . . ?
C80 C79 H79B 111.0 . . ?
C78 C79 H79B 111.0 . . ?
H79A C79 H79B 109.0 . . ?
O4 C80 C79 105.0(4) . . ?
O4 C80 H80A 110.8 . . ?
C79 C80 H80A 110.8 . . ?
O4 C80 H80B 110.8 . . ?
C79 C80 H80B 110.8 . . ?
H80A C80 H80B 108.8 . . ?
C84 O5 C81 114.2(15) . . ?
O5 C81 C82 108.8(13) . . ?
O5 C81 H81A 109.9 . . ?
C82 C81 H81A 109.9 . . ?
O5 C81 H81B 109.9 . . ?
C82 C81 H81B 109.9 . . ?
H81A C81 H81B 108.3 . . ?
C83 C82 C81 97.6(12) . . ?
C83 C82 H82A 112.2 . . ?
C81 C82 H82A 112.2 . . ?
C83 C82 H82B 112.2 . . ?
C81 C82 H82B 112.2 . . ?
H82A C82 H82B 109.8 . . ?
C82 C83 C84 115.6(15) . . ?
C82 C83 H83A 108.4 . . ?
C84 C83 H83A 108.4 . . ?
C82 C83 H83B 108.4 . . ?
C84 C83 H83B 108.4 . . ?
H83A C83 H83B 107.4 . . ?
O5 C84 C83 95.7(15) . . ?
O5 C84 H84A 112.6 . . ?
C83 C84 H84A 112.6 . . ?
O5 C84 H84B 112.6 . . ?
C83 C84 H84B 112.6 . . ?
H84A C84 H84B 110.1 . . ?

_refine_diff_density_max         1.023
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.073

####################################################################### 
# 
# 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_081121a_yufang
_database_code_depnum_ccdc_archive 'CCDC 2269067'
loop_
_audit_author_name
_audit_author_address
'Dr. Shek-Man Yiu '
;City University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2023-11-24 deposited with the CCDC.	2023-11-28 downloaded from the CCDC.
;
_audit_creation_date             2023-11-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H91 F N2 O4 Zr2, 2[C5H12]'
_chemical_formula_sum            'C90 H115 F N2 O4 Zr2'
_chemical_formula_weight         1490.27
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4505(4)
_cell_length_b                   17.7306(4)
_cell_length_c                   22.2391(6)
_cell_angle_alpha                105.9500(10)
_cell_angle_beta                 103.4350(10)
_cell_angle_gamma                102.2070(10)
_cell_volume                     4035.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9919
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.311
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7032
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1007 before and 0.0550 after correction.
The Ratio of minimum to maximum transmission is 0.9434.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1580
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            47625
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.389
_diffrn_reflns_theta_min         2.269
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro focus'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12549
_reflns_number_total             16476
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker Saint'
_computing_data_collection       'Bruker Apex3'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    
'Bruker Apex3, Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
'Bruker Apex3, Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  
'SHELXL-2016/6 (Sheldrick, 2016), olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.736
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     853
_refine_ls_number_reflns         16476
_refine_ls_number_restraints     234
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0428
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0437P)²+1.8771P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1079
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C33-C34 = C33-C35 = C33-C36
 1.54 with sigma of 0.02
 C37-C38 = C37-C39 = C37-C40
 1.54 with sigma of 0.02
 C37A-C38A = C37A-C39A = C37A-C40A
 1.54 with sigma of 0.02
 C34-C35 = C35-C36 = C36-C34
 2.5 with sigma of 0.04
 C38-C39 = C39-C40 = C40-C38
 2.5 with sigma of 0.04
 C38A-C39A = C39A-C40A = C40A-C38A
 2.5 with sigma of 0.04
3. Rigid bond restraints
 C33, C34, C35, C36, C37, C38, C39, C40, C37A, C38A, C39A, C40A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim
C37A \\sim C38A \\sim C39A \\sim C40A: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Uanis(C33) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C36)
\\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq,
Uanis(C40) \\sim Ueq, Uanis(C37A) \\sim Ueq, Uanis(C38A) \\sim Ueq, Uanis(C39A)
\\sim Ueq, Uanis(C40A) \\sim Ueq: with sigma of 0.03 and sigma for terminal
atoms of 0.06
5. Others
 Fixed Sof: C37(0.5) C38(0.5) H38A(0.5) H38B(0.5) H38C(0.5) C39(0.5) H39A(0.5)
 H39B(0.5) H39C(0.5) C40(0.5) H40A(0.5) H40B(0.5) H40C(0.5) C37A(0.5) C38A(0.5)
 H38D(0.5) H38E(0.5) H38F(0.5) C39A(0.5) H39D(0.5) H39E(0.5) H39F(0.5)
 C40A(0.5) H40D(0.5) H40E(0.5) H40F(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C45(H45A,H45B), C52(H52A,H52B), C59(H59A,H59B), C60(H60A,H60B), C61(H61A,
 H61B), C62(H62A,H62B), C63(H63A,H63B), C70(H70A,H70B), C77(H77A,H77B),
 C78(H78A,H78B), C79(H79A,H79B), C80(H80A,H80B)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C8(H8), C9(H9), C10(H10), C17(H17), C19(H19), C20(H20),
 C21(H21), C24(H24), C26(H26), C47(H47), C48(H48), C49(H49), C50(H50), C51(H51),
  C54(H54), C55(H55), C56(H56), C57(H57), C58(H58), C65(H65), C66(H66),
 C67(H67), C68(H68), C69(H69), C72(H72), C73(H73), C74(H74), C75(H75), C76(H76)
6.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,
 H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C39(H39A,
 H39B,H39C), C40(H40A,H40B,H40C), C38A(H38D,H38E,H38F), C39A(H39D,H39E,H39F),
 C40A(H40D,H40E,H40F), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,
 H44C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.80533(2) 0.72660(2) 0.58730(2) 0.02451(7) Uani 1 1 d . . . . .
Zr2 Zr 0.57240(2) 0.56986(2) 0.26193(2) 0.02615(7) Uani 1 1 d . . . . .
F1 F 0.66761(18) 0.59400(8) 0.42814(7) 0.0466(4) Uani 1 1 d . . . . .
O1 O 0.87849(17) 0.78586(10) 0.68312(8) 0.0300(4) Uani 1 1 d . . . . .
O2 O 0.50025(17) 0.53654(10) 0.16500(8) 0.0290(4) Uani 1 1 d . . . . .
O3 O 0.61162(19) 0.75094(12) 0.58632(10) 0.0430(5) Uani 1 1 d . . . . .
O4 O 0.38824(19) 0.59578(13) 0.27939(10) 0.0448(5) Uani 1 1 d . . . . .
N1 N 0.8472(2) 0.87248(12) 0.59766(9) 0.0253(4) Uani 1 1 d . . . . .
N2 N 0.5908(2) 0.70085(12) 0.24281(9) 0.0275(5) Uani 1 1 d . . . . .
C1 C 0.9044(3) 0.85558(15) 0.73286(12) 0.0309(6) Uani 1 1 d . . . . .
C2 C 0.9278(3) 0.85499(16) 0.79832(12) 0.0369(7) Uani 1 1 d . . . . .
C3 C 0.9457(4) 0.92738(18) 0.84707(14) 0.0583(10) Uani 1 1 d . . . . .
H3 H 0.961506 0.927623 0.891007 0.070 Uiso 1 1 calc R U . . .
C4 C 0.9421(4) 1.00005(19) 0.83588(15) 0.0695(12) Uani 1 1 d . . . . .
C5 C 0.9223(4) 0.99918(17) 0.77215(14) 0.0550(10) Uani 1 1 d . . . . .
H5 H 0.919346 1.048366 0.763402 0.066 Uiso 1 1 calc R U . . .
C6 C 0.9066(3) 0.92886(15) 0.71996(12) 0.0325(6) Uani 1 1 d . . . . .
C7 C 0.9012(3) 0.93692(15) 0.65430(12) 0.0292(6) Uani 1 1 d . . . . .
C8 C 0.9558(3) 1.01492(15) 0.65376(12) 0.0337(6) Uani 1 1 d . . . . .
H8 H 0.997954 1.058927 0.694137 0.040 Uiso 1 1 calc R U . . .
C9 C 0.9489(3) 1.02852(15) 0.59538(12) 0.0359(6) Uani 1 1 d . . . . .
H9 H 0.985244 1.081631 0.594862 0.043 Uiso 1 1 calc R U . . .
C10 C 0.8884(3) 0.96373(15) 0.53773(12) 0.0334(6) Uani 1 1 d . . . . .
H10 H 0.880032 0.972161 0.496754 0.040 Uiso 1 1 calc R U . . .
C11 C 0.8394(2) 0.88590(14) 0.53924(11) 0.0260(5) Uani 1 1 d . . . . .
C12 C 0.7794(2) 0.81448(14) 0.47846(11) 0.0253(5) Uani 1 1 d . . . . .
C13 C 0.7509(2) 0.73577(14) 0.48403(11) 0.0260(5) Uani 1 1 d . . . . .
C14 C 0.6963(3) 0.67264(14) 0.42418(12) 0.0291(6) Uani 1 1 d . . . . .
C15 C 0.6650(2) 0.67584(14) 0.36098(12) 0.0274(5) Uani 1 1 d . . . . .
C16 C 0.6977(2) 0.75627(14) 0.35977(11) 0.0268(5) Uani 1 1 d . . . . .
C17 C 0.7525(2) 0.82405(15) 0.41676(12) 0.0293(6) Uani 1 1 d . . . . .
H17 H 0.772121 0.877536 0.413949 0.035 Uiso 1 1 calc R U . . .
C18 C 0.6725(2) 0.76639(15) 0.29426(12) 0.0287(6) Uani 1 1 d . . . . .
C19 C 0.7302(3) 0.83780(16) 0.28575(13) 0.0404(7) Uani 1 1 d . . . . .
H19 H 0.785636 0.883299 0.322532 0.048 Uiso 1 1 calc R U . . .
C20 C 0.7063(3) 0.84238(18) 0.22296(14) 0.0465(8) Uani 1 1 d . . . . .
H20 H 0.749112 0.889593 0.215785 0.056 Uiso 1 1 calc R U . . .
C21 C 0.6201(3) 0.77769(17) 0.17154(13) 0.0416(7) Uani 1 1 d . . . . .
H21 H 0.601484 0.780438 0.128423 0.050 Uiso 1 1 calc R U . . .
C22 C 0.5596(3) 0.70807(15) 0.18200(12) 0.0324(6) Uani 1 1 d . . . . .
C23 C 0.4585(3) 0.64283(15) 0.12634(12) 0.0302(6) Uani 1 1 d . . . . .
C24 C 0.3810(3) 0.66659(17) 0.08102(12) 0.0364(6) Uani 1 1 d . . . . .
H24 H 0.392826 0.723481 0.088549 0.044 Uiso 1 1 calc R U . . .
C25 C 0.2881(3) 0.61067(17) 0.02593(13) 0.0364(6) Uani 1 1 d . . . . .
C26 C 0.2772(3) 0.52796(17) 0.01553(12) 0.0349(6) Uani 1 1 d . . . . .
H26 H 0.216347 0.488579 -0.023303 0.042 Uiso 1 1 calc R U . . .
C27 C 0.3503(2) 0.49943(15) 0.05863(12) 0.0292(6) Uani 1 1 d . . . . .
C28 C 0.4377(2) 0.55921(15) 0.11690(11) 0.0276(5) Uani 1 1 d . . . . .
C29 C 0.9362(3) 0.77719(16) 0.81424(13) 0.0389(7) Uani 1 1 d . . . . .
C30 C 0.8075(3) 0.71224(17) 0.78296(14) 0.0442(7) Uani 1 1 d . . . . .
H30A H 0.814062 0.661263 0.790713 0.066 Uiso 1 1 calc R U . . .
H30B H 0.779547 0.701872 0.735533 0.066 Uiso 1 1 calc R U . . .
H30C H 0.746682 0.732021 0.802622 0.066 Uiso 1 1 calc R U . . .
C31 C 1.0378(3) 0.74611(19) 0.79054(15) 0.0502(8) Uani 1 1 d . . . . .
H31A H 1.038916 0.694596 0.798595 0.075 Uiso 1 1 calc R U . . .
H31B H 1.119781 0.787130 0.814476 0.075 Uiso 1 1 calc R U . . .
H31C H 1.019789 0.736651 0.743348 0.075 Uiso 1 1 calc R U . . .
C32 C 0.9712(4) 0.79319(19) 0.88832(14) 0.0558(9) Uani 1 1 d . . . . .
H32A H 0.977786 0.742561 0.896704 0.084 Uiso 1 1 calc R U . . .
H32B H 0.906159 0.811286 0.905074 0.084 Uiso 1 1 calc R U . . .
H32C H 1.051991 0.835949 0.910596 0.084 Uiso 1 1 calc R U . . .
C33 C 0.9657(5) 1.0790(2) 0.89460(17) 0.0907(14) Uani 1 1 d D U . . .
C34 C 0.9746(6) 1.1521(2) 0.8763(2) 0.1057(17) Uani 1 1 d D U . . .
H34A H 1.004318 1.200839 0.916124 0.159 Uiso 1 1 calc R U . . .
H34B H 0.891727 1.149394 0.849515 0.159 Uiso 1 1 calc R U . . .
H34C H 1.033898 1.155554 0.850996 0.159 Uiso 1 1 calc R U . . .
C35 C 0.8689(5) 1.0630(2) 0.9302(2) 0.0983(15) Uani 1 1 d D U . . .
H35A H 0.881001 1.113072 0.966399 0.147 Uiso 1 1 calc R U . . .
H35B H 0.879614 1.018978 0.947736 0.147 Uiso 1 1 calc R U . . .
H35C H 0.784141 1.046471 0.899271 0.147 Uiso 1 1 calc R U . . .
C36 C 1.1051(5) 1.0983(3) 0.9460(2) 0.1204(17) Uani 1 1 d D U . . .
H36A H 1.123415 1.149398 0.982523 0.181 Uiso 1 1 calc R U . . .
H36B H 1.168272 1.104059 0.923128 0.181 Uiso 1 1 calc R U . . .
H36C H 1.107046 1.053055 0.963069 0.181 Uiso 1 1 calc R U . . .
C37 C 0.2026(16) 0.6423(9) -0.0209(8) 0.049(2) Uani 0.5 1 d D U P A 1
C38 C 0.0853(9) 0.6377(6) -0.0018(5) 0.077(2) Uani 0.5 1 d D U P A 1
H38A H 0.028395 0.657433 -0.029712 0.115 Uiso 0.5 1 calc R U P A 1
H38B H 0.106307 0.671875 0.044316 0.115 Uiso 0.5 1 calc R U P A 1
H38C H 0.044133 0.580623 -0.007564 0.115 Uiso 0.5 1 calc R U P A 1
C39 C 0.2646(9) 0.7310(5) -0.0150(5) 0.078(3) Uani 0.5 1 d D U P A 1
H39A H 0.212089 0.745675 -0.048822 0.118 Uiso 0.5 1 calc R U P A 1
H39B H 0.347710 0.735528 -0.020895 0.118 Uiso 0.5 1 calc R U P A 1
H39C H 0.273645 0.768323 0.028632 0.118 Uiso 0.5 1 calc R U P A 1
C40 C 0.1793(10) 0.5913(6) -0.0914(3) 0.082(2) Uani 0.5 1 d D U P A 1
H40A H 0.135115 0.615703 -0.120654 0.122 Uiso 0.5 1 calc R U P A 1
H40B H 0.127869 0.535375 -0.100328 0.122 Uiso 0.5 1 calc R U P A 1
H40C H 0.259772 0.589720 -0.099090 0.122 Uiso 0.5 1 calc R U P A 1
C37A C 0.1951(16) 0.6356(9) -0.0192(8) 0.045(2) Uani 0.5 1 d D U P A 2
C38A C 0.1213(9) 0.6811(5) 0.0205(4) 0.063(2) Uani 0.5 1 d D U P A 2
H38D H 0.056333 0.693535 -0.009283 0.094 Uiso 0.5 1 calc R U P A 2
H38E H 0.178952 0.732350 0.053863 0.094 Uiso 0.5 1 calc R U P A 2
H38F H 0.081734 0.646293 0.042004 0.094 Uiso 0.5 1 calc R U P A 2
C39A C 0.2654(10) 0.6921(6) -0.0476(4) 0.075(2) Uani 0.5 1 d D U P A 2
H39D H 0.205473 0.709660 -0.075903 0.113 Uiso 0.5 1 calc R U P A 2
H39E H 0.310835 0.662953 -0.073470 0.113 Uiso 0.5 1 calc R U P A 2
H39F H 0.325208 0.740391 -0.011725 0.113 Uiso 0.5 1 calc R U P A 2
C40A C 0.0957(8) 0.5642(5) -0.0781(4) 0.069(2) Uani 0.5 1 d D U P A 2
H40D H 0.043538 0.586465 -0.105950 0.103 Uiso 0.5 1 calc R U P A 2
H40E H 0.042595 0.528939 -0.061695 0.103 Uiso 0.5 1 calc R U P A 2
H40F H 0.138242 0.531853 -0.103855 0.103 Uiso 0.5 1 calc R U P A 2
C41 C 0.3354(3) 0.40788(16) 0.04349(12) 0.0337(6) Uani 1 1 d . . . . .
C42 C 0.4631(3) 0.39163(17) 0.04993(14) 0.0410(7) Uani 1 1 d . . . . .
H42A H 0.451720 0.332597 0.039305 0.061 Uiso 1 1 calc R U . . .
H42B H 0.518680 0.420891 0.095101 0.061 Uiso 1 1 calc R U . . .
H42C H 0.500566 0.410990 0.019498 0.061 Uiso 1 1 calc R U . . .
C43 C 0.2515(3) 0.35687(18) -0.02690(14) 0.0488(8) Uani 1 1 d . . . . .
H43A H 0.244849 0.298748 -0.034708 0.073 Uiso 1 1 calc R U . . .
H43B H 0.288304 0.374888 -0.058058 0.073 Uiso 1 1 calc R U . . .
H43C H 0.167674 0.364349 -0.032953 0.073 Uiso 1 1 calc R U . . .
C44 C 0.2743(3) 0.37750(18) 0.09053(14) 0.0436(7) Uani 1 1 d . . . . .
H44A H 0.263188 0.318521 0.080151 0.065 Uiso 1 1 calc R U . . .
H44B H 0.192351 0.387680 0.085471 0.065 Uiso 1 1 calc R U . . .
H44C H 0.328596 0.406938 0.135956 0.065 Uiso 1 1 calc R U . . .
C45 C 0.6910(3) 0.60193(16) 0.58279(14) 0.0408(7) Uani 1 1 d . . . . .
H45A H 0.659476 0.607365 0.621162 0.049 Uiso 1 1 calc R U . . .
H45B H 0.618607 0.576450 0.542027 0.049 Uiso 1 1 calc R U . . .
C46 C 0.7799(3) 0.55287(15) 0.58363(14) 0.0390(7) Uani 1 1 d . . . . .
C47 C 0.7867(3) 0.49923(19) 0.52607(15) 0.0523(8) Uani 1 1 d . . . . .
H47 H 0.725986 0.489434 0.485367 0.063 Uiso 1 1 calc R U . . .
C48 C 0.8783(4) 0.4604(2) 0.52671(18) 0.0673(10) Uani 1 1 d . . . . .
H48 H 0.879598 0.424035 0.486677 0.081 Uiso 1 1 calc R U . . .
C49 C 0.9687(4) 0.4733(2) 0.5847(2) 0.0682(10) Uani 1 1 d . . . . .
H49 H 1.032907 0.446978 0.584693 0.082 Uiso 1 1 calc R U . . .
C50 C 0.9643(4) 0.5247(2) 0.64235(18) 0.0620(9) Uani 1 1 d . . . . .
H50 H 1.025271 0.533618 0.682734 0.074 Uiso 1 1 calc R U . . .
C51 C 0.8717(3) 0.56353(18) 0.64183(15) 0.0489(8) Uani 1 1 d . . . . .
H51 H 0.870118 0.598659 0.682301 0.059 Uiso 1 1 calc R U . . .
C52 C 0.9887(3) 0.70976(16) 0.57108(13) 0.0361(6) Uani 1 1 d . . . . .
H52A H 1.028892 0.687451 0.603876 0.043 Uiso 1 1 calc R U . . .
H52B H 0.969667 0.668961 0.526880 0.043 Uiso 1 1 calc R U . . .
C53 C 1.0786(3) 0.78706(16) 0.57644(13) 0.0344(6) Uani 1 1 d . . . . .
C54 C 1.0966(3) 0.80393(19) 0.52069(15) 0.0458(7) Uani 1 1 d . . . . .
H54 H 1.052699 0.764004 0.478398 0.055 Uiso 1 1 calc R U . . .
C55 C 1.1762(3) 0.8768(2) 0.5257(2) 0.0604(9) Uani 1 1 d . . . . .
H55 H 1.186786 0.886070 0.486990 0.073 Uiso 1 1 calc R U . . .
C56 C 1.2405(3) 0.9362(2) 0.5857(2) 0.0619(10) Uani 1 1 d . . . . .
H56 H 1.294955 0.986632 0.588851 0.074 Uiso 1 1 calc R U . . .
C57 C 1.2246(3) 0.9214(2) 0.64148(19) 0.0572(9) Uani 1 1 d . . . . .
H57 H 1.268815 0.961905 0.683459 0.069 Uiso 1 1 calc R U . . .
C58 C 1.1450(3) 0.84819(18) 0.63694(15) 0.0442(7) Uani 1 1 d . . . . .
H58 H 1.135401 0.839396 0.675994 0.053 Uiso 1 1 calc R U . . .
C59 C 0.5000(4) 0.7200(4) 0.5308(2) 0.117(2) Uani 1 1 d . . . . .
H59A H 0.477191 0.659439 0.512352 0.140 Uiso 1 1 calc R U . . .
H59B H 0.514699 0.742413 0.496098 0.140 Uiso 1 1 calc R U . . .
C60 C 0.3989(4) 0.7445(4) 0.5519(3) 0.1087(18) Uani 1 1 d . . . . .
H60A H 0.338765 0.697075 0.554289 0.130 Uiso 1 1 calc R U . . .
H60B H 0.353143 0.767146 0.521070 0.130 Uiso 1 1 calc R U . . .
C61 C 0.4599(4) 0.8076(3) 0.6174(3) 0.114(2) Uani 1 1 d . . . . .
H61A H 0.406227 0.804204 0.646217 0.136 Uiso 1 1 calc R U . . .
H61B H 0.478551 0.863254 0.614336 0.136 Uiso 1 1 calc R U . . .
C62 C 0.5782(4) 0.7876(3) 0.6426(2) 0.0925(15) Uani 1 1 d . . . . .
H62A H 0.645499 0.838008 0.672529 0.111 Uiso 1 1 calc R U . . .
H62B H 0.564080 0.749013 0.666852 0.111 Uiso 1 1 calc R U . . .
C63 C 0.4846(3) 0.45653(16) 0.28333(14) 0.0441(8) Uani 1 1 d . . . . .
H63A H 0.478839 0.473739 0.328572 0.053 Uiso 1 1 calc R U . . .
H63B H 0.398040 0.430151 0.252695 0.053 Uiso 1 1 calc R U . . .
C64 C 0.5549(3) 0.39597(18) 0.27706(15) 0.0455(8) Uani 1 1 d . . . . .
C65 C 0.5380(4) 0.3386(3) 0.21665(18) 0.0711(11) Uani 1 1 d . . . . .
H65 H 0.476966 0.336831 0.178756 0.085 Uiso 1 1 calc R U . . .
C66 C 0.6079(6) 0.2838(4) 0.2103(3) 0.118(2) Uani 1 1 d . . . . .
H66 H 0.593866 0.244783 0.168433 0.142 Uiso 1 1 calc R U . . .
C67 C 0.6977(6) 0.2854(4) 0.2642(3) 0.118(2) Uani 1 1 d . . . . .
H67 H 0.746327 0.248123 0.259773 0.142 Uiso 1 1 calc R U . . .
C68 C 0.7160(4) 0.3415(3) 0.3243(3) 0.0883(14) Uani 1 1 d . . . . .
H68 H 0.776861 0.342441 0.361993 0.106 Uiso 1 1 calc R U . . .
C69 C 0.6478(4) 0.3959(2) 0.33074(18) 0.0639(10) Uani 1 1 d . . . . .
H69 H 0.663589 0.435046 0.372864 0.077 Uiso 1 1 calc R U . . .
C70 C 0.7613(3) 0.54809(18) 0.26727(14) 0.0411(7) Uani 1 1 d . . . . .
H70A H 0.794559 0.537939 0.308614 0.049 Uiso 1 1 calc R U . . .
H70B H 0.751507 0.498824 0.230005 0.049 Uiso 1 1 calc R U . . .
C71 C 0.8505(3) 0.61955(17) 0.26488(14) 0.0374(6) Uani 1 1 d . . . . .
C72 C 0.8472(3) 0.63314(18) 0.20544(14) 0.0433(7) Uani 1 1 d . . . . .
H72 H 0.788126 0.594442 0.165688 0.052 Uiso 1 1 calc R U . . .
C73 C 0.9276(4) 0.7012(2) 0.20341(16) 0.0566(9) Uani 1 1 d . . . . .
H73 H 0.923876 0.708650 0.162359 0.068 Uiso 1 1 calc R U . . .
C74 C 1.0142(3) 0.75924(19) 0.26052(17) 0.0549(9) Uani 1 1 d . . . . .
H74 H 1.070264 0.805975 0.258894 0.066 Uiso 1 1 calc R U . . .
C75 C 1.0176(3) 0.74796(18) 0.31997(15) 0.0482(8) Uani 1 1 d . . . . .
H75 H 1.075840 0.787402 0.359638 0.058 Uiso 1 1 calc R U . . .
C76 C 0.9370(3) 0.67997(18) 0.32173(14) 0.0419(7) Uani 1 1 d . . . . .
H76 H 0.940061 0.673691 0.363094 0.050 Uiso 1 1 calc R U . . .
C77 C 0.2784(3) 0.5888(3) 0.22936(18) 0.0672(10) Uani 1 1 d . . . . .
H77A H 0.256607 0.537217 0.191905 0.081 Uiso 1 1 calc R U . . .
H77B H 0.293348 0.635499 0.213085 0.081 Uiso 1 1 calc R U . . .
C78 C 0.1756(4) 0.5888(3) 0.25875(19) 0.0722(11) Uani 1 1 d . . . . .
H78A H 0.127233 0.532170 0.251838 0.087 Uiso 1 1 calc R U . . .
H78B H 0.117767 0.616541 0.239733 0.087 Uiso 1 1 calc R U . . .
C79 C 0.2423(4) 0.6358(3) 0.33080(19) 0.0711(11) Uani 1 1 d . . . . .
H79A H 0.259666 0.695699 0.340263 0.085 Uiso 1 1 calc R U . . .
H79B H 0.192394 0.619041 0.358307 0.085 Uiso 1 1 calc R U . . .
C80 C 0.3606(4) 0.6125(3) 0.34209(18) 0.0823(13) Uani 1 1 d . . . . .
H80A H 0.429690 0.657751 0.377198 0.099 Uiso 1 1 calc R U . . .
H80B H 0.349683 0.563020 0.355194 0.099 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 O1 1.9785(16) . ?
Zr1 O3 2.344(2) . ?
Zr1 N1 2.4637(19) . ?
Zr1 C13 2.296(2) . ?
Zr1 C45 2.281(3) . ?
Zr1 C52 2.277(3) . ?
Zr2 O2 1.9860(16) . ?
Zr2 O4 2.345(2) . ?
Zr2 N2 2.4488(19) . ?
Zr2 C15 2.303(2) . ?
Zr2 C63 2.274(3) . ?
Zr2 C70 2.258(3) . ?
F1 C14 1.395(3) . ?
O1 C1 1.334(3) . ?
O2 C28 1.349(3) . ?
O3 C59 1.435(5) . ?
O3 C62 1.420(4) . ?
O4 C77 1.429(4) . ?
O4 C80 1.466(4) . ?
N1 C7 1.350(3) . ?
N1 C11 1.370(3) . ?
N2 C18 1.359(3) . ?
N2 C22 1.365(3) . ?
C1 C2 1.421(3) . ?
C1 C6 1.402(3) . ?
C2 C3 1.373(4) . ?
C2 C29 1.532(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(4) . ?
C4 C5 1.377(4) . ?
C4 C33 1.553(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.395(4) . ?
C6 C7 1.494(3) . ?
C7 C8 1.397(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.372(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.373(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.388(3) . ?
C11 C12 1.471(3) . ?
C12 C13 1.411(3) . ?
C12 C17 1.400(3) . ?
C13 C14 1.383(3) . ?
C14 C15 1.388(3) . ?
C15 C16 1.405(3) . ?
C16 C17 1.385(3) . ?
C16 C18 1.486(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.382(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.388(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.369(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.389(4) . ?
C22 C23 1.481(4) . ?
C23 C24 1.399(3) . ?
C23 C28 1.398(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.377(4) . ?
C25 C26 1.394(4) . ?
C25 C37 1.56(2) . ?
C25 C37A 1.51(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.395(4) . ?
C27 C28 1.414(3) . ?
C27 C41 1.527(4) . ?
C29 C30 1.532(4) . ?
C29 C31 1.527(4) . ?
C29 C32 1.531(4) . ?
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 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.452(5) . ?
C33 C35 1.527(6) . ?
C33 C36 1.636(7) . ?
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 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.493(14) . ?
C37 C39 1.539(14) . ?
C37 C40 1.507(14) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C37A C38A 1.545(14) . ?
C37A C39A 1.514(14) . ?
C37A C40A 1.550(15) . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C41 C42 1.532(4) . ?
C41 C43 1.532(4) . ?
C41 C44 1.537(4) . ?
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 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.473(4) . ?
C46 C47 1.399(4) . ?
C46 C51 1.402(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.372(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.379(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.373(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.381(5) . ?
C51 H51 0.9500 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.487(4) . ?
C53 C54 1.402(4) . ?
C53 C58 1.392(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.373(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.369(5) . ?
C56 H56 0.9500 . ?
C56 C57 1.381(5) . ?
C57 H57 0.9500 . ?
C57 C58 1.381(4) . ?
C58 H58 0.9500 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.450(6) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.470(7) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.494(6) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.468(4) . ?
C64 C65 1.387(5) . ?
C64 C69 1.402(4) . ?
C65 H65 0.9500 . ?
C65 C66 1.381(6) . ?
C66 H66 0.9500 . ?
C66 C67 1.375(7) . ?
C67 H67 0.9500 . ?
C67 C68 1.367(7) . ?
C68 H68 0.9500 . ?
C68 C69 1.364(6) . ?
C69 H69 0.9500 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.472(4) . ?
C71 C72 1.401(4) . ?
C71 C76 1.397(4) . ?
C72 H72 0.9500 . ?
C72 C73 1.374(4) . ?
C73 H73 0.9500 . ?
C73 C74 1.385(5) . ?
C74 H74 0.9500 . ?
C74 C75 1.384(4) . ?
C75 H75 0.9500 . ?
C75 C76 1.371(4) . ?
C76 H76 0.9500 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.474(5) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C79 1.508(5) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.485(5) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?

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 O3 92.21(7) . . ?
O1 Zr1 N1 75.96(6) . . ?
O1 Zr1 C13 147.05(8) . . ?
O1 Zr1 C45 102.27(9) . . ?
O1 Zr1 C52 95.45(9) . . ?
O3 Zr1 N1 76.72(7) . . ?
C13 Zr1 O3 82.29(8) . . ?
C13 Zr1 N1 71.14(7) . . ?
C45 Zr1 O3 79.48(9) . . ?
C45 Zr1 N1 156.03(9) . . ?
C45 Zr1 C13 108.51(9) . . ?
C52 Zr1 O3 169.26(8) . . ?
C52 Zr1 N1 97.83(8) . . ?
C52 Zr1 C13 87.20(9) . . ?
C52 Zr1 C45 106.12(10) . . ?
O2 Zr2 O4 92.41(7) . . ?
O2 Zr2 N2 76.53(6) . . ?
O2 Zr2 C15 147.29(7) . . ?
O2 Zr2 C63 102.93(9) . . ?
O2 Zr2 C70 99.18(9) . . ?
O4 Zr2 N2 79.46(7) . . ?
C15 Zr2 O4 82.30(8) . . ?
C15 Zr2 N2 70.77(7) . . ?
C63 Zr2 O4 78.52(10) . . ?
C63 Zr2 N2 157.93(10) . . ?
C63 Zr2 C15 107.51(9) . . ?
C70 Zr2 O4 168.22(9) . . ?
C70 Zr2 N2 105.18(9) . . ?
C70 Zr2 C15 88.99(10) . . ?
C70 Zr2 C63 96.72(11) . . ?
C1 O1 Zr1 147.00(16) . . ?
C28 O2 Zr2 143.05(15) . . ?
C59 O3 Zr1 126.2(2) . . ?
C62 O3 Zr1 125.7(2) . . ?
C62 O3 C59 107.4(3) . . ?
C77 O4 Zr2 125.60(18) . . ?
C77 O4 C80 108.3(3) . . ?
C80 O4 Zr2 125.8(2) . . ?
C7 N1 Zr1 125.82(15) . . ?
C7 N1 C11 118.80(19) . . ?
C11 N1 Zr1 113.68(15) . . ?
C18 N2 Zr2 113.76(15) . . ?
C18 N2 C22 118.7(2) . . ?
C22 N2 Zr2 124.14(16) . . ?
O1 C1 C2 120.0(2) . . ?
O1 C1 C6 119.6(2) . . ?
C6 C1 C2 120.4(2) . . ?
C1 C2 C29 121.3(2) . . ?
C3 C2 C1 117.5(2) . . ?
C3 C2 C29 121.1(2) . . ?
C2 C3 H3 118.1 . . ?
C2 C3 C4 123.8(3) . . ?
C4 C3 H3 118.1 . . ?
C3 C4 C33 119.8(3) . . ?
C5 C4 C3 117.4(3) . . ?
C5 C4 C33 122.7(3) . . ?
C4 C5 H5 118.7 . . ?
C4 C5 C6 122.5(3) . . ?
C6 C5 H5 118.7 . . ?
C1 C6 C7 123.5(2) . . ?
C5 C6 C1 118.2(2) . . ?
C5 C6 C7 118.2(2) . . ?
N1 C7 C6 122.4(2) . . ?
N1 C7 C8 120.7(2) . . ?
C8 C7 C6 116.9(2) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.5(2) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 120.7 . . ?
C8 C9 C10 118.6(2) . . ?
C10 C9 H9 120.7 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.1(2) . . ?
C11 C10 H10 120.0 . . ?
N1 C11 C10 121.1(2) . . ?
N1 C11 C12 117.4(2) . . ?
C10 C11 C12 121.4(2) . . ?
C13 C12 C11 118.0(2) . . ?
C17 C12 C11 121.1(2) . . ?
C17 C12 C13 120.8(2) . . ?
C12 C13 Zr1 118.05(16) . . ?
C14 C13 Zr1 128.22(16) . . ?
C14 C13 C12 113.7(2) . . ?
C13 C14 F1 115.0(2) . . ?
C13 C14 C15 129.8(2) . . ?
C15 C14 F1 115.3(2) . . ?
C14 C15 Zr2 129.17(17) . . ?
C14 C15 C16 112.9(2) . . ?
C16 C15 Zr2 117.91(16) . . ?
C15 C16 C18 117.3(2) . . ?
C17 C16 C15 122.2(2) . . ?
C17 C16 C18 120.6(2) . . ?
C12 C17 H17 119.7 . . ?
C16 C17 C12 120.6(2) . . ?
C16 C17 H17 119.7 . . ?
N2 C18 C16 116.2(2) . . ?
N2 C18 C19 121.7(2) . . ?
C19 C18 C16 122.1(2) . . ?
C18 C19 H19 120.3 . . ?
C18 C19 C20 119.4(3) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 120.6 . . ?
C21 C20 C19 118.8(3) . . ?
C21 C20 H20 120.6 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.4(2) . . ?
C22 C21 H21 119.8 . . ?
N2 C22 C21 120.6(2) . . ?
N2 C22 C23 120.7(2) . . ?
C21 C22 C23 118.7(2) . . ?
C24 C23 C22 118.0(2) . . ?
C28 C23 C22 123.2(2) . . ?
C28 C23 C24 118.9(2) . . ?
C23 C24 H24 118.7 . . ?
C25 C24 C23 122.5(3) . . ?
C25 C24 H24 118.7 . . ?
C24 C25 C26 116.8(2) . . ?
C24 C25 C37 119.3(6) . . ?
C24 C25 C37A 122.7(6) . . ?
C26 C25 C37 123.9(6) . . ?
C26 C25 C37A 120.4(6) . . ?
C25 C26 H26 118.0 . . ?
C25 C26 C27 124.1(2) . . ?
C27 C26 H26 118.0 . . ?
C26 C27 C28 116.8(2) . . ?
C26 C27 C41 121.3(2) . . ?
C28 C27 C41 121.9(2) . . ?
O2 C28 C23 118.9(2) . . ?
O2 C28 C27 120.5(2) . . ?
C23 C28 C27 120.5(2) . . ?
C2 C29 C30 109.4(2) . . ?
C31 C29 C2 110.2(2) . . ?
C31 C29 C30 111.7(2) . . ?
C31 C29 C32 107.1(3) . . ?
C32 C29 C2 111.8(2) . . ?
C32 C29 C30 106.7(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C4 C33 C36 108.1(4) . . ?
C34 C33 C4 113.4(3) . . ?
C34 C33 C35 114.9(4) . . ?
C34 C33 C36 103.3(4) . . ?
C35 C33 C4 108.8(3) . . ?
C35 C33 C36 107.9(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C25 106.3(10) . . ?
C38 C37 C39 109.8(12) . . ?
C38 C37 C40 113.2(12) . . ?
C39 C37 C25 112.6(11) . . ?
C40 C37 C25 109.8(11) . . ?
C40 C37 C39 105.4(11) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C25 C37A C38A 109.2(11) . . ?
C25 C37A C39A 109.3(11) . . ?
C25 C37A C40A 115.4(11) . . ?
C38A C37A C40A 106.4(11) . . ?
C39A C37A C38A 109.5(12) . . ?
C39A C37A C40A 106.9(11) . . ?
C37A C38A H38D 109.5 . . ?
C37A C38A H38E 109.5 . . ?
C37A C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C37A C39A H39D 109.5 . . ?
C37A C39A H39E 109.5 . . ?
C37A C39A H39F 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C37A C40A H40D 109.5 . . ?
C37A C40A H40E 109.5 . . ?
C37A C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C27 C41 C42 110.5(2) . . ?
C27 C41 C43 112.0(2) . . ?
C27 C41 C44 109.6(2) . . ?
C42 C41 C43 106.6(2) . . ?
C42 C41 C44 110.4(2) . . ?
C43 C41 C44 107.7(2) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Zr1 C45 H45A 110.9 . . ?
Zr1 C45 H45B 110.9 . . ?
H45A C45 H45B 108.9 . . ?
C46 C45 Zr1 104.46(19) . . ?
C46 C45 H45A 110.9 . . ?
C46 C45 H45B 110.9 . . ?
C47 C46 C45 122.4(3) . . ?
C47 C46 C51 115.8(3) . . ?
C51 C46 C45 121.5(3) . . ?
C46 C47 H47 119.1 . . ?
C48 C47 C46 121.9(3) . . ?
C48 C47 H47 119.1 . . ?
C47 C48 H48 119.5 . . ?
C47 C48 C49 120.9(3) . . ?
C49 C48 H48 119.5 . . ?
C48 C49 H49 120.5 . . ?
C50 C49 C48 118.9(4) . . ?
C50 C49 H49 120.5 . . ?
C49 C50 H50 119.9 . . ?
C49 C50 C51 120.2(3) . . ?
C51 C50 H50 119.9 . . ?
C46 C51 H51 118.9 . . ?
C50 C51 C46 122.2(3) . . ?
C50 C51 H51 118.9 . . ?
Zr1 C52 H52A 108.9 . . ?
Zr1 C52 H52B 108.9 . . ?
H52A C52 H52B 107.7 . . ?
C53 C52 Zr1 113.33(17) . . ?
C53 C52 H52A 108.9 . . ?
C53 C52 H52B 108.9 . . ?
C54 C53 C52 121.8(3) . . ?
C58 C53 C52 121.7(2) . . ?
C58 C53 C54 116.4(3) . . ?
C53 C54 H54 119.2 . . ?
C55 C54 C53 121.6(3) . . ?
C55 C54 H54 119.2 . . ?
C54 C55 H55 119.5 . . ?
C56 C55 C54 121.1(3) . . ?
C56 C55 H55 119.5 . . ?
C55 C56 H56 120.7 . . ?
C55 C56 C57 118.6(3) . . ?
C57 C56 H56 120.7 . . ?
C56 C57 H57 119.6 . . ?
C56 C57 C58 120.7(3) . . ?
C58 C57 H57 119.6 . . ?
C53 C58 H58 119.2 . . ?
C57 C58 C53 121.5(3) . . ?
C57 C58 H58 119.2 . . ?
O3 C59 H59A 109.9 . . ?
O3 C59 H59B 109.9 . . ?
O3 C59 C60 108.7(4) . . ?
H59A C59 H59B 108.3 . . ?
C60 C59 H59A 109.9 . . ?
C60 C59 H59B 109.9 . . ?
C59 C60 H60A 110.6 . . ?
C59 C60 H60B 110.6 . . ?
C59 C60 C61 105.5(4) . . ?
H60A C60 H60B 108.8 . . ?
C61 C60 H60A 110.6 . . ?
C61 C60 H60B 110.6 . . ?
C60 C61 H61A 111.0 . . ?
C60 C61 H61B 111.0 . . ?
C60 C61 C62 103.7(3) . . ?
H61A C61 H61B 109.0 . . ?
C62 C61 H61A 111.0 . . ?
C62 C61 H61B 111.0 . . ?
O3 C62 C61 106.0(4) . . ?
O3 C62 H62A 110.5 . . ?
O3 C62 H62B 110.5 . . ?
C61 C62 H62A 110.5 . . ?
C61 C62 H62B 110.5 . . ?
H62A C62 H62B 108.7 . . ?
Zr2 C63 H63A 108.8 . . ?
Zr2 C63 H63B 108.8 . . ?
H63A C63 H63B 107.7 . . ?
C64 C63 Zr2 113.6(2) . . ?
C64 C63 H63A 108.8 . . ?
C64 C63 H63B 108.8 . . ?
C65 C64 C63 121.5(3) . . ?
C65 C64 C69 116.3(3) . . ?
C69 C64 C63 122.1(3) . . ?
C64 C65 H65 119.3 . . ?
C66 C65 C64 121.5(4) . . ?
C66 C65 H65 119.3 . . ?
C65 C66 H66 119.7 . . ?
C67 C66 C65 120.5(5) . . ?
C67 C66 H66 119.7 . . ?
C66 C67 H67 120.5 . . ?
C68 C67 C66 119.1(5) . . ?
C68 C67 H67 120.5 . . ?
C67 C68 H68 119.7 . . ?
C69 C68 C67 120.6(4) . . ?
C69 C68 H68 119.7 . . ?
C64 C69 H69 119.0 . . ?
C68 C69 C64 122.0(4) . . ?
C68 C69 H69 119.0 . . ?
Zr2 C70 H70A 109.5 . . ?
Zr2 C70 H70B 109.5 . . ?
H70A C70 H70B 108.1 . . ?
C71 C70 Zr2 110.60(19) . . ?
C71 C70 H70A 109.5 . . ?
C71 C70 H70B 109.5 . . ?
C72 C71 C70 121.3(3) . . ?
C76 C71 C70 122.1(3) . . ?
C76 C71 C72 116.4(3) . . ?
C71 C72 H72 119.3 . . ?
C73 C72 C71 121.4(3) . . ?
C73 C72 H72 119.3 . . ?
C72 C73 H73 119.6 . . ?
C72 C73 C74 120.8(3) . . ?
C74 C73 H73 119.6 . . ?
C73 C74 H74 120.6 . . ?
C75 C74 C73 118.9(3) . . ?
C75 C74 H74 120.6 . . ?
C74 C75 H75 119.9 . . ?
C76 C75 C74 120.1(3) . . ?
C76 C75 H75 119.9 . . ?
C71 C76 H76 118.8 . . ?
C75 C76 C71 122.4(3) . . ?
C75 C76 H76 118.8 . . ?
O4 C77 H77A 110.2 . . ?
O4 C77 H77B 110.2 . . ?
O4 C77 C78 107.5(3) . . ?
H77A C77 H77B 108.5 . . ?
C78 C77 H77A 110.2 . . ?
C78 C77 H77B 110.2 . . ?
C77 C78 H78A 111.0 . . ?
C77 C78 H78B 111.0 . . ?
C77 C78 C79 103.7(3) . . ?
H78A C78 H78B 109.0 . . ?
C79 C78 H78A 111.0 . . ?
C79 C78 H78B 111.0 . . ?
C78 C79 H79A 111.2 . . ?
C78 C79 H79B 111.2 . . ?
H79A C79 H79B 109.1 . . ?
C80 C79 C78 102.8(3) . . ?
C80 C79 H79A 111.2 . . ?
C80 C79 H79B 111.2 . . ?
O4 C80 C79 105.9(3) . . ?
O4 C80 H80A 110.6 . . ?
O4 C80 H80B 110.6 . . ?
C79 C80 H80A 110.6 . . ?
C79 C80 H80B 110.6 . . ?
H80A C80 H80B 108.7 . . ?

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
Zr1 O1 C1 C2 160.5(2) . . . . ?
Zr1 O1 C1 C6 -18.6(5) . . . . ?
Zr1 O3 C59 C60 176.1(3) . . . . ?
Zr1 O3 C62 C61 167.4(2) . . . . ?
Zr1 N1 C7 C6 -19.7(4) . . . . ?
Zr1 N1 C7 C8 159.9(2) . . . . ?
Zr1 N1 C11 C10 -164.5(2) . . . . ?
Zr1 N1 C11 C12 14.3(3) . . . . ?
Zr1 C13 C14 F1 2.3(3) . . . . ?
Zr1 C13 C14 C15 -178.3(2) . . . . ?
Zr1 C45 C46 C47 -96.3(3) . . . . ?
Zr1 C45 C46 C51 77.1(3) . . . . ?
Zr1 C52 C53 C54 -102.9(3) . . . . ?
Zr1 C52 C53 C58 74.0(3) . . . . ?
Zr2 O2 C28 C23 32.2(4) . . . . ?
Zr2 O2 C28 C27 -146.2(2) . . . . ?
Zr2 O4 C77 C78 165.3(2) . . . . ?
Zr2 O4 C80 C79 172.6(2) . . . . ?
Zr2 N2 C18 C16 -23.1(3) . . . . ?
Zr2 N2 C18 C19 155.9(2) . . . . ?
Zr2 N2 C22 C21 -151.0(2) . . . . ?
Zr2 N2 C22 C23 30.6(3) . . . . ?
Zr2 C15 C16 C17 179.3(2) . . . . ?
Zr2 C15 C16 C18 -1.3(3) . . . . ?
Zr2 C63 C64 C65 -84.0(3) . . . . ?
Zr2 C63 C64 C69 92.2(3) . . . . ?
Zr2 C70 C71 C72 -78.5(3) . . . . ?
Zr2 C70 C71 C76 97.3(3) . . . . ?
F1 C14 C15 Zr2 0.0(4) . . . . ?
F1 C14 C15 C16 -179.0(2) . . . . ?
O1 C1 C2 C3 -175.8(3) . . . . ?
O1 C1 C2 C29 5.8(4) . . . . ?
O1 C1 C6 C5 174.1(3) . . . . ?
O1 C1 C6 C7 -9.9(4) . . . . ?
O3 C59 C60 C61 13.6(6) . . . . ?
O4 C77 C78 C79 26.7(4) . . . . ?
N1 C7 C8 C9 3.9(4) . . . . ?
N1 C11 C12 C13 -9.3(4) . . . . ?
N1 C11 C12 C17 171.5(2) . . . . ?
N2 C18 C19 C20 -1.3(5) . . . . ?
N2 C22 C23 C24 143.3(3) . . . . ?
N2 C22 C23 C28 -37.2(4) . . . . ?
C1 C2 C3 C4 0.1(6) . . . . ?
C1 C2 C29 C30 -66.1(4) . . . . ?
C1 C2 C29 C31 57.0(4) . . . . ?
C1 C2 C29 C32 176.0(3) . . . . ?
C1 C6 C7 N1 26.1(4) . . . . ?
C1 C6 C7 C8 -153.5(3) . . . . ?
C2 C1 C6 C5 -5.0(4) . . . . ?
C2 C1 C6 C7 171.0(3) . . . . ?
C2 C3 C4 C5 -1.6(7) . . . . ?
C2 C3 C4 C33 -179.1(4) . . . . ?
C3 C2 C29 C30 115.5(3) . . . . ?
C3 C2 C29 C31 -121.3(3) . . . . ?
C3 C2 C29 C32 -2.4(4) . . . . ?
C3 C4 C5 C6 -0.1(7) . . . . ?
C3 C4 C33 C34 172.7(5) . . . . ?
C3 C4 C33 C35 -58.2(6) . . . . ?
C3 C4 C33 C36 58.7(5) . . . . ?
C4 C5 C6 C1 3.4(6) . . . . ?
C4 C5 C6 C7 -172.7(4) . . . . ?
C5 C4 C33 C34 -4.6(7) . . . . ?
C5 C4 C33 C35 124.5(5) . . . . ?
C5 C4 C33 C36 -118.6(5) . . . . ?
C5 C6 C7 N1 -158.0(3) . . . . ?
C5 C6 C7 C8 22.4(4) . . . . ?
C6 C1 C2 C3 3.3(5) . . . . ?
C6 C1 C2 C29 -175.1(3) . . . . ?
C6 C7 C8 C9 -176.5(3) . . . . ?
C7 N1 C11 C10 1.5(4) . . . . ?
C7 N1 C11 C12 -179.6(2) . . . . ?
C7 C8 C9 C10 -0.6(4) . . . . ?
C8 C9 C10 C11 -2.2(4) . . . . ?
C9 C10 C11 N1 1.8(4) . . . . ?
C9 C10 C11 C12 -177.0(3) . . . . ?
C10 C11 C12 C13 169.6(2) . . . . ?
C10 C11 C12 C17 -9.7(4) . . . . ?
C11 N1 C7 C6 176.1(2) . . . . ?
C11 N1 C7 C8 -4.3(4) . . . . ?
C11 C12 C13 Zr1 -1.4(3) . . . . ?
C11 C12 C13 C14 -179.2(2) . . . . ?
C11 C12 C17 C16 179.0(2) . . . . ?
C12 C13 C14 F1 179.7(2) . . . . ?
C12 C13 C14 C15 -0.9(4) . . . . ?
C13 C12 C17 C16 -0.2(4) . . . . ?
C13 C14 C15 Zr2 -179.4(2) . . . . ?
C13 C14 C15 C16 1.6(4) . . . . ?
C14 C15 C16 C17 -1.6(4) . . . . ?
C14 C15 C16 C18 177.8(2) . . . . ?
C15 C16 C17 C12 1.0(4) . . . . ?
C15 C16 C18 N2 17.1(4) . . . . ?
C15 C16 C18 C19 -161.8(3) . . . . ?
C16 C18 C19 C20 177.6(3) . . . . ?
C17 C12 C13 Zr1 177.80(19) . . . . ?
C17 C12 C13 C14 0.1(4) . . . . ?
C17 C16 C18 N2 -163.5(2) . . . . ?
C17 C16 C18 C19 17.5(4) . . . . ?
C18 N2 C22 C21 6.8(4) . . . . ?
C18 N2 C22 C23 -171.6(2) . . . . ?
C18 C16 C17 C12 -178.3(2) . . . . ?
C18 C19 C20 C21 4.0(5) . . . . ?
C19 C20 C21 C22 -1.3(5) . . . . ?
C20 C21 C22 N2 -4.1(5) . . . . ?
C20 C21 C22 C23 174.3(3) . . . . ?
C21 C22 C23 C24 -35.2(4) . . . . ?
C21 C22 C23 C28 144.4(3) . . . . ?
C22 N2 C18 C16 177.0(2) . . . . ?
C22 N2 C18 C19 -4.1(4) . . . . ?
C22 C23 C24 C25 176.9(3) . . . . ?
C22 C23 C28 O2 9.6(4) . . . . ?
C22 C23 C28 C27 -172.0(2) . . . . ?
C23 C24 C25 C26 -2.4(4) . . . . ?
C23 C24 C25 C37 177.9(6) . . . . ?
C23 C24 C25 C37A 173.2(6) . . . . ?
C24 C23 C28 O2 -170.8(2) . . . . ?
C24 C23 C28 C27 7.5(4) . . . . ?
C24 C25 C26 C27 2.9(4) . . . . ?
C24 C25 C37 C38 -97.3(9) . . . . ?
C24 C25 C37 C39 22.9(12) . . . . ?
C24 C25 C37 C40 140.0(8) . . . . ?
C24 C25 C37A C38A -59.2(10) . . . . ?
C24 C25 C37A C39A 60.6(10) . . . . ?
C24 C25 C37A C40A -178.9(6) . . . . ?
C25 C26 C27 C28 1.7(4) . . . . ?
C25 C26 C27 C41 -178.7(3) . . . . ?
C26 C25 C37 C38 83.0(10) . . . . ?
C26 C25 C37 C39 -156.8(7) . . . . ?
C26 C25 C37 C40 -39.7(12) . . . . ?
C26 C25 C37A C38A 116.3(8) . . . . ?
C26 C25 C37A C39A -124.0(8) . . . . ?
C26 C25 C37A C40A -3.5(11) . . . . ?
C26 C27 C28 O2 171.4(2) . . . . ?
C26 C27 C28 C23 -7.0(4) . . . . ?
C26 C27 C41 C42 128.6(3) . . . . ?
C26 C27 C41 C43 9.9(4) . . . . ?
C26 C27 C41 C44 -109.6(3) . . . . ?
C28 C23 C24 C25 -2.7(4) . . . . ?
C28 C27 C41 C42 -51.8(3) . . . . ?
C28 C27 C41 C43 -170.5(2) . . . . ?
C28 C27 C41 C44 70.0(3) . . . . ?
C29 C2 C3 C4 178.5(4) . . . . ?
C33 C4 C5 C6 177.2(4) . . . . ?
C37 C25 C26 C27 -177.4(7) . . . . ?
C37A C25 C26 C27 -172.8(6) . . . . ?
C41 C27 C28 O2 -8.2(4) . . . . ?
C41 C27 C28 C23 173.4(2) . . . . ?
C45 C46 C47 C48 173.0(3) . . . . ?
C45 C46 C51 C50 -172.7(3) . . . . ?
C46 C47 C48 C49 -0.4(6) . . . . ?
C47 C46 C51 C50 1.1(4) . . . . ?
C47 C48 C49 C50 1.2(6) . . . . ?
C48 C49 C50 C51 -0.8(6) . . . . ?
C49 C50 C51 C46 -0.3(5) . . . . ?
C51 C46 C47 C48 -0.7(5) . . . . ?
C52 C53 C54 C55 177.4(3) . . . . ?
C52 C53 C58 C57 -177.3(3) . . . . ?
C53 C54 C55 C56 -0.5(5) . . . . ?
C54 C53 C58 C57 -0.2(4) . . . . ?
C54 C55 C56 C57 0.4(5) . . . . ?
C55 C56 C57 C58 -0.3(5) . . . . ?
C56 C57 C58 C53 0.1(5) . . . . ?
C58 C53 C54 C55 0.4(4) . . . . ?
C59 O3 C62 C61 -21.8(5) . . . . ?
C59 C60 C61 C62 -26.1(6) . . . . ?
C60 C61 C62 O3 29.7(5) . . . . ?
C62 O3 C59 C60 5.3(6) . . . . ?
C63 C64 C65 C66 177.2(4) . . . . ?
C63 C64 C69 C68 -177.6(3) . . . . ?
C64 C65 C66 C67 -0.6(8) . . . . ?
C65 C64 C69 C68 -1.3(5) . . . . ?
C65 C66 C67 C68 0.6(9) . . . . ?
C66 C67 C68 C69 -1.0(9) . . . . ?
C67 C68 C69 C64 1.4(7) . . . . ?
C69 C64 C65 C66 0.9(6) . . . . ?
C70 C71 C72 C73 177.8(3) . . . . ?
C70 C71 C76 C75 -177.9(3) . . . . ?
C71 C72 C73 C74 -0.6(5) . . . . ?
C72 C71 C76 C75 -1.9(4) . . . . ?
C72 C73 C74 C75 -0.7(5) . . . . ?
C73 C74 C75 C76 0.6(5) . . . . ?
C74 C75 C76 C71 0.8(5) . . . . ?
C76 C71 C72 C73 1.8(4) . . . . ?
C77 O4 C80 C79 -13.9(4) . . . . ?
C77 C78 C79 C80 -34.3(4) . . . . ?
C78 C79 C80 O4 29.7(4) . . . . ?
C80 O4 C77 C78 -8.3(4) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 157 electrons were 
found in a volume of 881Å³ in 1 void per unit cell. 
This is consistent with the presence of 
2[C5H12] per Formula Unit 
which account for 168 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 1.000 -0.416 880.7 156.9 '4 pentane'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_111120a_yufang
_database_code_depnum_ccdc_archive 'CCDC 2269066'
loop_
_audit_author_name
_audit_author_address
'Dr. Shek-Man Yiu '
;City University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2023-11-24 deposited with the CCDC.	2023-11-28 downloaded from the CCDC.
;
_audit_creation_date             2023-11-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H92 Hf2 N2 O4, 4[C4H8O]'
_chemical_formula_sum            'C96 H124 Hf2 N2 O8'
_chemical_formula_weight         1790.94
_chemical_absolute_configuration uk
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hf Hf -6.1794 4.9776 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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'

_cell_length_a                   12.0624(6)
_cell_length_b                   44.306(2)
_cell_length_c                   15.5799(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8326.6(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9789
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      74.53
_cell_measurement_theta_min      3.01
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.972
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.5466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1091 before and 0.0706 after correction.
The Ratio of minimum to maximum transmission is 0.7251.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3688
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       55
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            127643
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         75.003
_diffrn_reflns_theta_min         3.007
_diffrn_ambient_temperature      233.02
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'micro focus'
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.926
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                16173
_reflns_number_total             16911
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker Saint'
_computing_data_collection       'Bruker Apex3'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    
'Bruker Apex3, Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  
'Bruker Apex3, Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  
'SHELXL-2016/6 (Sheldrick, 2016), olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.087(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     890
_refine_ls_number_reflns         16911
_refine_ls_number_restraints     463
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0254
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0418P)²+1.7708P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0710
_refine_ls_wR_factor_ref         0.0716
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.913(8)
 0.087(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Shared sites
{C53, C53A}
4. Restrained distances
 C33-C34 = C33-C35 = C33-C36
 1.54 with sigma of 0.02
 C33A-C34A = C33A-C35A = C33A-C36A
 1.54 with sigma of 0.02
 C53-C54 = C54-C55 = C55-C56 = C56-C57 = C57-C58 = C58-C53
 1.39 with sigma of 0.02
 C53A-C54A = C54A-C55A = C55A-C56A = C56A-C57A = C57A-C58A = C58A-C53A
 1.39 with sigma of 0.02
 C34A-C35A = C35A-C36A = C36A-C34A
 2.52 with sigma of 0.01
 C34-C35 = C35-C36 = C36-C34
 2.52 with sigma of 0.04
5. Rigid bond restraints
 C33, C34, C35, C36, C33A, C34A, C35A, C36A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C53, C54, C55, C56, C57, C58, C53A, C54A, C55A, C56A, C57A, C58A
 with sigma for 1-2 distances of 0.008 and sigma for 1-3 distances of 0.008
6. Uiso/Uaniso restraints and constraints
C33 \\sim C34 \\sim C35 \\sim C36 \\sim C33A \\sim C34A \\sim C35A \\sim C36A:
within 2A with sigma of 0.005 and sigma for terminal atoms of 2 within 2A
C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57 \\sim C58 \\sim C53A \\sim C54A
\\sim C55A \\sim C56A \\sim C57A \\sim C58A: within 2A with sigma of 0.02 and
sigma for terminal atoms of 0.04 within 2A
Uanis(C33) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C36)
\\sim Ueq, Uanis(C33A) \\sim Ueq, Uanis(C34A) \\sim Ueq, Uanis(C35A) \\sim Ueq,
Uanis(C36A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C53) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C56)
\\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C53A) \\sim Ueq,
Uanis(C54A) \\sim Ueq, Uanis(C55A) \\sim Ueq, Uanis(C56A) \\sim Ueq,
Uanis(C57A) \\sim Ueq, Uanis(C58A) \\sim Ueq: with sigma of 0.04 and sigma for
terminal atoms of 0.08
Uanis(C53) = Uanis(C53A)
7. Others
 Fixed Sof: C33(0.6) C34(0.6) H34A(0.6) H34B(0.6) H34C(0.6) C35(0.6) H35A(0.6)
 H35B(0.6) H35C(0.6) C36(0.6) H36A(0.6) H36B(0.6) H36C(0.6) C33A(0.4) C34A(0.4)
 H34D(0.4) H34E(0.4) H34F(0.4) C35A(0.4) H35D(0.4) H35E(0.4) H35F(0.4)
 C36A(0.4) H36D(0.4) H36E(0.4) H36F(0.4) H52A(0.5) H52B(0.5) H52C(0.5)
 H52D(0.5) C53(0.5) C54(0.5) H54(0.5) C55(0.5) H55(0.5) C56(0.5) H56(0.5)
 C57(0.5) H57(0.5) C58(0.5) H58(0.5) C53A(0.5) C54A(0.5) H54A(0.5) C55A(0.5)
 H55A(0.5) C56A(0.5) H56A(0.5) C57A(0.5) H57A(0.5) C58A(0.5) H58A(0.5)
8.a Secondary CH2 refined with riding coordinates:
 C45(H45A,H45B), C52(H52A,H52B), C52(H52C,H52D), C59(H59A,H59B), C66(H66A,
 H66B), C73(H73A,H73B), C74(H74A,H74B), C75(H75A,H75B), C76(H76A,H76B),
 C77(H77A,H77B), C78(H78A,H78B), C79(H79A,H79B), C80(H80A,H80B)
8.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C8(H8), C9(H9), C10(H10), C14(H14), C17(H17), C19(H19),
 C20(H20), C21(H21), C24(H24), C26(H26), C47(H47), C48(H48), C49(H49), C50(H50),
  C51(H51), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58), C54A(H54A),
 C55A(H55A), C56A(H56A), C57A(H57A), C58A(H58A), C61(H61), C62(H62), C63(H63),
 C64(H64), C65(H65), C68(H68), C69(H69), C70(H70), C71(H71), C72(H72)
8.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,
 H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C34A(H34D,H34E,H34F),
 C35A(H35D,H35E,H35F), C36A(H36D,H36E,H36F), C38(H38A,H38B,H38C), C39(H39A,H39B,
 H39C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,
 H44B,H44C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Hf1 Hf 0.24359(2) 0.36443(2) 0.48852(2) 0.04792(7) Uani 1 1 d . . . . .
Hf2 Hf 0.30151(2) 0.50786(2) 0.50957(2) 0.04120(6) Uani 1 1 d . . . . .
O1 O 0.2159(3) 0.32056(7) 0.4811(2) 0.0570(8) Uani 1 1 d . . . . .
O2 O 0.3167(2) 0.55176(6) 0.5092(3) 0.0503(6) Uani 1 1 d . . . . .
O3 O 0.0941(4) 0.36340(8) 0.5830(3) 0.0609(10) Uani 1 1 d . . . . .
O4 O 0.3776(3) 0.50932(8) 0.3726(3) 0.0574(9) Uani 1 1 d . . . . .
N1 N 0.0878(4) 0.36135(8) 0.3899(3) 0.0435(8) Uani 1 1 d . . . . .
N2 N 0.1419(3) 0.52401(7) 0.4274(2) 0.0370(7) Uani 1 1 d . . . . .
C1 C 0.1820(4) 0.29960(9) 0.4253(3) 0.0477(10) Uani 1 1 d . . . . .
C2 C 0.2312(5) 0.27023(10) 0.4282(4) 0.0532(12) Uani 1 1 d . . . . .
C3 C 0.1994(4) 0.25001(10) 0.3648(4) 0.0594(13) Uani 1 1 d . . . . .
H3 H 0.230603 0.230574 0.365726 0.071 Uiso 1 1 calc R U . . .
C4 C 0.1238(5) 0.25681(11) 0.2994(4) 0.0614(13) Uani 1 1 d . . . . .
C5 C 0.0762(5) 0.28502(10) 0.3014(4) 0.0564(11) Uani 1 1 d . . . . .
H5 H 0.024203 0.289970 0.258732 0.068 Uiso 1 1 calc R U . . .
C6 C 0.1007(4) 0.30637(9) 0.3627(3) 0.0480(10) Uani 1 1 d . . . . .
C7 C 0.0406(4) 0.33575(10) 0.3616(3) 0.0448(9) Uani 1 1 d . . . . .
C8 C -0.0669(4) 0.33604(11) 0.3259(4) 0.0557(12) Uani 1 1 d . . . . .
H8 H -0.101145 0.317858 0.309574 0.067 Uiso 1 1 calc R U . . .
C9 C -0.1217(5) 0.36319(11) 0.3150(5) 0.0708(17) Uani 1 1 d . . . . .
H9 H -0.193104 0.363644 0.290775 0.085 Uiso 1 1 calc R U . . .
C10 C -0.0704(4) 0.38961(11) 0.3400(4) 0.0610(13) Uani 1 1 d . . . . .
H10 H -0.106334 0.408227 0.332065 0.073 Uiso 1 1 calc R U . . .
C11 C 0.0338(4) 0.38866(10) 0.3767(3) 0.0455(10) Uani 1 1 d . . . . .
C12 C 0.0937(4) 0.41590(9) 0.4068(3) 0.0417(8) Uani 1 1 d . . . . .
C13 C 0.1869(4) 0.41103(9) 0.4585(3) 0.0466(10) Uani 1 1 d . . . . .
C14 C 0.2434(4) 0.43739(8) 0.4847(4) 0.0468(10) Uani 1 1 d . . . . .
H14 H 0.306431 0.434916 0.519437 0.056 Uiso 1 1 calc R U . . .
C15 C 0.2128(4) 0.46697(9) 0.4631(3) 0.0430(9) Uani 1 1 d . . . . .
C16 C 0.1201(3) 0.47002(8) 0.4093(3) 0.0383(8) Uani 1 1 d . . . . .
C17 C 0.0609(4) 0.44484(8) 0.3811(3) 0.0411(8) Uani 1 1 d . . . . .
H17 H -0.000751 0.447296 0.344919 0.049 Uiso 1 1 calc R U . . .
C18 C 0.0874(4) 0.50135(9) 0.3855(3) 0.0356(8) Uani 1 1 d . . . . .
C19 C 0.0062(4) 0.50677(9) 0.3242(3) 0.0466(10) Uani 1 1 d . . . . .
H19 H -0.029464 0.490678 0.296211 0.056 Uiso 1 1 calc R U . . .
C20 C -0.0210(5) 0.53622(10) 0.3053(3) 0.0537(11) Uani 1 1 d . . . . .
H20 H -0.074502 0.540553 0.263206 0.064 Uiso 1 1 calc R U . . .
C21 C 0.0311(5) 0.55927(10) 0.3490(3) 0.0525(11) Uani 1 1 d . . . . .
H21 H 0.012556 0.579380 0.336359 0.063 Uiso 1 1 calc R U . . .
C22 C 0.1116(4) 0.55331(8) 0.4122(3) 0.0405(8) Uani 1 1 d . . . . .
C23 C 0.1616(4) 0.57961(9) 0.4581(3) 0.0428(9) Uani 1 1 d . . . . .
C24 C 0.1050(4) 0.60706(9) 0.4578(3) 0.0447(9) Uani 1 1 d . . . . .
H24 H 0.035394 0.608062 0.430786 0.054 Uiso 1 1 calc R U . . .
C25 C 0.1474(4) 0.63303(8) 0.4959(3) 0.0511(10) Uani 1 1 d . . . . .
C26 C 0.2506(5) 0.63082(10) 0.5355(4) 0.0558(13) Uani 1 1 d . . . . .
H26 H 0.282028 0.648307 0.559535 0.067 Uiso 1 1 calc R U . . .
C27 C 0.3096(4) 0.60375(10) 0.5410(3) 0.0493(10) Uani 1 1 d . . . . .
C28 C 0.2629(3) 0.57813(8) 0.5018(3) 0.0430(9) Uani 1 1 d . . . . .
C29 C 0.3129(5) 0.26166(10) 0.4978(4) 0.0671(14) Uani 1 1 d . . . . .
C30 C 0.3502(7) 0.22860(12) 0.4907(6) 0.095(2) Uani 1 1 d . . . . .
H30A H 0.388196 0.222730 0.542977 0.143 Uiso 1 1 calc R U . . .
H30B H 0.400146 0.226398 0.442268 0.143 Uiso 1 1 calc R U . . .
H30C H 0.285925 0.215786 0.482337 0.143 Uiso 1 1 calc R U . . .
C31 C 0.2568(9) 0.26485(17) 0.5865(5) 0.092(3) Uani 1 1 d . . . . .
H31A H 0.306631 0.257541 0.630763 0.138 Uiso 1 1 calc R U . . .
H31B H 0.188955 0.253103 0.587442 0.138 Uiso 1 1 calc R U . . .
H31C H 0.239594 0.285913 0.597106 0.138 Uiso 1 1 calc R U . . .
C32 C 0.4197(5) 0.28061(13) 0.4934(6) 0.087(2) Uani 1 1 d . . . . .
H32A H 0.475850 0.271573 0.529822 0.131 Uiso 1 1 calc R U . . .
H32B H 0.404313 0.300966 0.513026 0.131 Uiso 1 1 calc R U . . .
H32C H 0.446213 0.281246 0.434672 0.131 Uiso 1 1 calc R U . . .
C33 C 0.1009(14) 0.2366(3) 0.2190(10) 0.066(3) Uani 0.6 1 d D U P A 1
C34 C 0.1501(15) 0.2495(3) 0.1345(8) 0.090(4) Uani 0.6 1 d D U P A 1
H34A H 0.136995 0.235334 0.088054 0.134 Uiso 0.6 1 calc R U P A 1
H34B H 0.229246 0.252506 0.141447 0.134 Uiso 0.6 1 calc R U P A 1
H34C H 0.114848 0.268573 0.121339 0.134 Uiso 0.6 1 calc R U P A 1
C35 C -0.0217(14) 0.2319(5) 0.2007(17) 0.089(6) Uani 0.6 1 d D U P A 1
H35A H -0.030961 0.224229 0.142878 0.133 Uiso 0.6 1 calc R U P A 1
H35B H -0.060360 0.251038 0.206169 0.133 Uiso 0.6 1 calc R U P A 1
H35C H -0.052082 0.217582 0.241428 0.133 Uiso 0.6 1 calc R U P A 1
C36 C 0.1510(16) 0.2054(3) 0.2355(10) 0.102(4) Uani 0.6 1 d D U P A 1
H36A H 0.129764 0.191823 0.189595 0.153 Uiso 0.6 1 calc R U P A 1
H36B H 0.123956 0.197688 0.289786 0.153 Uiso 0.6 1 calc R U P A 1
H36C H 0.231182 0.207058 0.237492 0.153 Uiso 0.6 1 calc R U P A 1
C33A C 0.089(2) 0.2310(5) 0.2414(14) 0.067(3) Uani 0.4 1 d D U P A 2
C34A C 0.168(2) 0.2344(5) 0.1648(14) 0.107(7) Uani 0.4 1 d D U P A 2
H34D H 0.124794 0.235545 0.112208 0.161 Uiso 0.4 1 calc R U P A 2
H34E H 0.216973 0.217178 0.162362 0.161 Uiso 0.4 1 calc R U P A 2
H34F H 0.210747 0.252744 0.171502 0.161 Uiso 0.4 1 calc R U P A 2
C35A C -0.0315(19) 0.2370(7) 0.211(2) 0.074(6) Uani 0.4 1 d D U P A 2
H35D H -0.057716 0.219960 0.177771 0.110 Uiso 0.4 1 calc R U P A 2
H35E H -0.032987 0.255064 0.175739 0.110 Uiso 0.4 1 calc R U P A 2
H35F H -0.079063 0.239872 0.260577 0.110 Uiso 0.4 1 calc R U P A 2
C36A C 0.0975(15) 0.1997(3) 0.2816(14) 0.086(5) Uani 0.4 1 d D U P A 2
H36D H 0.034064 0.187626 0.264638 0.128 Uiso 0.4 1 calc R U P A 2
H36E H 0.099084 0.201522 0.343636 0.128 Uiso 0.4 1 calc R U P A 2
H36F H 0.165063 0.189949 0.262126 0.128 Uiso 0.4 1 calc R U P A 2
C37 C 0.0880(5) 0.66344(9) 0.4950(4) 0.0656(14) Uani 1 1 d . . . . .
C38 C -0.0253(6) 0.66218(13) 0.4523(5) 0.084(2) Uani 1 1 d . . . . .
H38A H -0.059391 0.682003 0.454340 0.126 Uiso 1 1 calc R U . . .
H38B H -0.071907 0.647807 0.482377 0.126 Uiso 1 1 calc R U . . .
H38C H -0.016936 0.655942 0.392989 0.126 Uiso 1 1 calc R U . . .
C39 C 0.1558(9) 0.68635(15) 0.4493(9) 0.127(4) Uani 1 1 d . . . . .
H39A H 0.119965 0.705904 0.453452 0.190 Uiso 1 1 calc R U . . .
H39B H 0.162839 0.680712 0.389401 0.190 Uiso 1 1 calc R U . . .
H39C H 0.228769 0.687411 0.475240 0.190 Uiso 1 1 calc R U . . .
C40 C 0.0683(8) 0.67321(18) 0.5878(6) 0.104(3) Uani 1 1 d . . . . .
H40A H 0.027608 0.692089 0.588518 0.156 Uiso 1 1 calc R U . . .
H40B H 0.139086 0.675936 0.616394 0.156 Uiso 1 1 calc R U . . .
H40C H 0.025877 0.657823 0.617483 0.156 Uiso 1 1 calc R U . . .
C41 C 0.4222(5) 0.60274(10) 0.5872(4) 0.0597(13) Uani 1 1 d . . . . .
C42 C 0.4558(7) 0.63406(13) 0.6223(6) 0.089(2) Uani 1 1 d . . . . .
H42A H 0.529464 0.632906 0.646997 0.133 Uiso 1 1 calc R U . . .
H42B H 0.403363 0.640305 0.666029 0.133 Uiso 1 1 calc R U . . .
H42C H 0.455619 0.648637 0.575817 0.133 Uiso 1 1 calc R U . . .
C43 C 0.4130(7) 0.58160(15) 0.6645(5) 0.0822(19) Uani 1 1 d . . . . .
H43A H 0.479409 0.583271 0.699255 0.123 Uiso 1 1 calc R U . . .
H43B H 0.404942 0.560966 0.644585 0.123 Uiso 1 1 calc R U . . .
H43C H 0.348865 0.587139 0.698545 0.123 Uiso 1 1 calc R U . . .
C44 C 0.5127(5) 0.59166(14) 0.5266(6) 0.083(2) Uani 1 1 d . . . . .
H44A H 0.583841 0.592429 0.555567 0.125 Uiso 1 1 calc R U . . .
H44B H 0.514923 0.604466 0.476082 0.125 Uiso 1 1 calc R U . . .
H44C H 0.497057 0.571049 0.509464 0.125 Uiso 1 1 calc R U . . .
C45 C 0.3905(7) 0.36647(16) 0.3989(6) 0.081(2) Uani 1 1 d . . . . .
H45A H 0.434870 0.384617 0.409387 0.097 Uiso 1 1 calc R U . . .
H45B H 0.437732 0.348633 0.405598 0.097 Uiso 1 1 calc R U . . .
C46 C 0.3400(6) 0.36728(12) 0.3136(4) 0.0631(14) Uani 1 1 d . . . . .
C47 C 0.3086(6) 0.39447(17) 0.2760(5) 0.0775(19) Uani 1 1 d . . . . .
H47 H 0.327156 0.412536 0.304156 0.093 Uiso 1 1 calc R U . . .
C48 C 0.2525(7) 0.3962(2) 0.2007(7) 0.096(3) Uani 1 1 d . . . . .
H48 H 0.233845 0.415079 0.177381 0.115 Uiso 1 1 calc R U . . .
C49 C 0.2239(9) 0.3706(4) 0.1595(9) 0.127(4) Uani 1 1 d . . . . .
H49 H 0.183661 0.371640 0.107941 0.152 Uiso 1 1 calc R U . . .
C50 C 0.2544(9) 0.3422(3) 0.1940(8) 0.117(4) Uani 1 1 d . . . . .
H50 H 0.234684 0.324395 0.165076 0.140 Uiso 1 1 calc R U . . .
C51 C 0.3122(7) 0.34068(17) 0.2691(5) 0.084(2) Uani 1 1 d . . . . .
H51 H 0.333654 0.321812 0.291181 0.101 Uiso 1 1 calc R U . . .
C52 C 0.3559(6) 0.37071(17) 0.6032(5) 0.0743(18) Uani 1 1 d . . . . .
H52A H 0.392884 0.351226 0.611325 0.089 Uiso 0.5 1 calc R U P B 1
H52B H 0.413573 0.384796 0.584331 0.089 Uiso 0.5 1 calc R U P B 1
H52C H 0.392884 0.351226 0.611325 0.089 Uiso 0.5 1 calc R U P C 2
H52D H 0.413573 0.384796 0.584331 0.089 Uiso 0.5 1 calc R U P C 2
C53 C 0.3242(5) 0.38082(14) 0.6904(4) 0.0646(13) Uani 0.5 1 d D U P D 1
C54 C 0.344(2) 0.4116(4) 0.7054(14) 0.069(4) Uani 0.5 1 d D U P D 1
H54 H 0.378230 0.422817 0.661460 0.083 Uiso 0.5 1 calc R U P D 1
C55 C 0.3166(17) 0.4269(4) 0.7824(10) 0.082(4) Uani 0.5 1 d D U P D 1
H55 H 0.327422 0.447768 0.788393 0.099 Uiso 0.5 1 calc R U P D 1
C56 C 0.2733(17) 0.4098(5) 0.8479(12) 0.088(4) Uani 0.5 1 d D U P D 1
H56 H 0.252942 0.419081 0.899823 0.106 Uiso 0.5 1 calc R U P D 1
C57 C 0.259(2) 0.3782(5) 0.8378(13) 0.089(4) Uani 0.5 1 d D U P D 1
H57 H 0.234492 0.366257 0.883978 0.107 Uiso 0.5 1 calc R U P D 1
C58 C 0.281(2) 0.3654(5) 0.7607(11) 0.080(4) Uani 0.5 1 d D U P D 1
H58 H 0.266750 0.344636 0.754216 0.096 Uiso 0.5 1 calc R U P D 1
C53A C 0.3242(5) 0.38082(14) 0.6904(4) 0.0646(13) Uani 0.5 1 d D U P D 2
C54A C 0.318(2) 0.4095(5) 0.7196(15) 0.079(5) Uani 0.5 1 d D U P D 2
H54A H 0.334096 0.425481 0.682217 0.094 Uiso 0.5 1 calc R U P D 2
C55A C 0.2868(18) 0.4158(5) 0.8034(14) 0.087(4) Uani 0.5 1 d D U P D 2
H55A H 0.287720 0.435701 0.824460 0.104 Uiso 0.5 1 calc R U P D 2
C56A C 0.254(2) 0.3913(5) 0.8563(13) 0.088(4) Uani 0.5 1 d D U P D 2
H56A H 0.226002 0.394999 0.911595 0.105 Uiso 0.5 1 calc R U P D 2
C57A C 0.2628(17) 0.3619(5) 0.8268(13) 0.086(4) Uani 0.5 1 d D U P D 2
H57A H 0.244263 0.345635 0.862803 0.103 Uiso 0.5 1 calc R U P D 2
C58A C 0.2998(18) 0.3565(4) 0.7428(12) 0.077(4) Uani 0.5 1 d D U P D 2
H58A H 0.307761 0.336667 0.722391 0.092 Uiso 0.5 1 calc R U P D 2
C59 C 0.4679(4) 0.48983(12) 0.5546(4) 0.0573(12) Uani 1 1 d . . . . .
H59A H 0.499232 0.505166 0.592946 0.069 Uiso 1 1 calc R U . . .
H59B H 0.452141 0.472125 0.590278 0.069 Uiso 1 1 calc R U . . .
C60 C 0.5591(4) 0.48081(10) 0.4940(4) 0.0564(11) Uani 1 1 d . . . . .
C61 C 0.6332(5) 0.50223(15) 0.4608(5) 0.0769(18) Uani 1 1 d . . . . .
H61 H 0.627992 0.522493 0.478295 0.092 Uiso 1 1 calc R U . . .
C62 C 0.7137(6) 0.4937(2) 0.4026(7) 0.100(3) Uani 1 1 d . . . . .
H62 H 0.764140 0.508146 0.381691 0.119 Uiso 1 1 calc R U . . .
C63 C 0.7206(8) 0.4636(3) 0.3746(7) 0.116(4) Uani 1 1 d . . . . .
H63 H 0.771087 0.458232 0.331280 0.139 Uiso 1 1 calc R U . . .
C64 C 0.6558(8) 0.44302(19) 0.4095(6) 0.100(2) Uani 1 1 d . . . . .
H64 H 0.665859 0.422647 0.394578 0.120 Uiso 1 1 calc R U . . .
C65 C 0.5730(5) 0.45067(13) 0.4678(5) 0.0791(18) Uani 1 1 d . . . . .
H65 H 0.526064 0.435600 0.489836 0.095 Uiso 1 1 calc R U . . .
C66 C 0.2342(5) 0.50170(14) 0.6431(4) 0.0596(12) Uani 1 1 d . . . . .
H66A H 0.235100 0.480425 0.660283 0.072 Uiso 1 1 calc R U . . .
H66B H 0.275958 0.513628 0.685033 0.072 Uiso 1 1 calc R U . . .
C67 C 0.1182(5) 0.51320(14) 0.6331(4) 0.0576(13) Uani 1 1 d . . . . .
C68 C 0.0940(6) 0.54374(14) 0.6446(4) 0.0679(14) Uani 1 1 d . . . . .
H68 H 0.149477 0.556813 0.665006 0.081 Uiso 1 1 calc R U . . .
C69 C -0.0098(7) 0.55501(18) 0.6266(5) 0.087(2) Uani 1 1 d . . . . .
H69 H -0.024357 0.575685 0.634172 0.104 Uiso 1 1 calc R U . . .
C70 C -0.0934(7) 0.5359(2) 0.5973(5) 0.097(2) Uani 1 1 d . . . . .
H70 H -0.164711 0.543459 0.586027 0.116 Uiso 1 1 calc R U . . .
C71 C -0.0701(6) 0.50579(17) 0.5849(4) 0.0775(18) Uani 1 1 d . . . . .
H71 H -0.125005 0.492837 0.563130 0.093 Uiso 1 1 calc R U . . .
C72 C 0.0325(6) 0.49466(14) 0.6042(4) 0.0669(15) Uani 1 1 d . . . . .
H72 H 0.045843 0.473875 0.597810 0.080 Uiso 1 1 calc R U . . .
C73 C 0.0469(7) 0.38840(16) 0.6281(5) 0.0756(18) Uani 1 1 d . . . . .
H73A H -0.000763 0.400304 0.589977 0.091 Uiso 1 1 calc R U . . .
H73B H 0.105185 0.401530 0.650972 0.091 Uiso 1 1 calc R U . . .
C74 C -0.0186(9) 0.3750(2) 0.6984(7) 0.123(4) Uani 1 1 d . . . . .
H74A H -0.089172 0.385660 0.705001 0.148 Uiso 1 1 calc R U . . .
H74B H 0.022291 0.376257 0.752643 0.148 Uiso 1 1 calc R U . . .
C75 C -0.0389(11) 0.3423(2) 0.6749(7) 0.128(4) Uani 1 1 d . . . . .
H75A H -0.018111 0.328895 0.722154 0.154 Uiso 1 1 calc R U . . .
H75B H -0.117060 0.338964 0.660555 0.154 Uiso 1 1 calc R U . . .
C76 C 0.0306(10) 0.3374(2) 0.6014(7) 0.123(4) Uani 1 1 d . . . . .
H76A H 0.080305 0.320362 0.612496 0.147 Uiso 1 1 calc R U . . .
H76B H -0.015474 0.332365 0.551650 0.147 Uiso 1 1 calc R U . . .
C77 C 0.3751(6) 0.53447(15) 0.3147(5) 0.0770(17) Uani 1 1 d . . . . .
H77A H 0.450440 0.541559 0.302479 0.092 Uiso 1 1 calc R U . . .
H77B H 0.332383 0.551180 0.339299 0.092 Uiso 1 1 calc R U . . .
C78 C 0.3198(8) 0.5227(2) 0.2332(5) 0.101(3) Uani 1 1 d . . . . .
H78A H 0.357791 0.530283 0.181919 0.121 Uiso 1 1 calc R U . . .
H78B H 0.241750 0.528833 0.230821 0.121 Uiso 1 1 calc R U . . .
C79 C 0.3302(7) 0.4883(2) 0.2398(5) 0.090(2) Uani 1 1 d . . . . .
H79A H 0.257294 0.478894 0.246592 0.108 Uiso 1 1 calc R U . . .
H79B H 0.366359 0.479972 0.188745 0.108 Uiso 1 1 calc R U . . .
C80 C 0.3992(6) 0.48365(14) 0.3171(4) 0.0700(15) Uani 1 1 d . . . . .
H80A H 0.378906 0.464773 0.345836 0.084 Uiso 1 1 calc R U . . .
H80B H 0.477933 0.482780 0.301664 0.084 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
Hf1 O1 1.976(3) . ?
Hf1 O3 2.328(4) . ?
Hf1 N1 2.431(4) . ?
Hf1 C13 2.224(4) . ?
Hf1 C45 2.257(7) . ?
Hf1 C52 2.260(6) . ?
Hf2 O2 1.954(3) . ?
Hf2 O4 2.324(4) . ?
Hf2 N2 2.420(3) . ?
Hf2 C15 2.225(4) . ?
Hf2 C59 2.272(5) . ?
Hf2 C66 2.249(6) . ?
O1 C1 1.336(5) . ?
O2 C28 1.342(5) . ?
O3 C73 1.430(7) . ?
O3 C76 1.412(9) . ?
O4 C77 1.434(7) . ?
O4 C80 1.452(7) . ?
N1 C7 1.343(6) . ?
N1 C11 1.390(6) . ?
N2 C18 1.367(5) . ?
N2 C22 1.370(5) . ?
C1 C2 1.431(6) . ?
C1 C6 1.416(7) . ?
C2 C3 1.388(8) . ?
C2 C29 1.514(9) . ?
C3 H3 0.9400 . ?
C3 C4 1.400(9) . ?
C4 C5 1.376(7) . ?
C4 C33 1.565(18) . ?
C4 C33A 1.52(3) . ?
C5 H5 0.9400 . ?
C5 C6 1.376(6) . ?
C6 C7 1.490(6) . ?
C7 C8 1.412(7) . ?
C8 H8 0.9400 . ?
C8 C9 1.383(7) . ?
C9 H9 0.9400 . ?
C9 C10 1.380(7) . ?
C10 H10 0.9400 . ?
C10 C11 1.382(7) . ?
C11 C12 1.483(6) . ?
C12 C13 1.399(6) . ?
C12 C17 1.400(5) . ?
C13 C14 1.412(5) . ?
C14 H14 0.9400 . ?
C14 C15 1.402(6) . ?
C15 C16 1.404(6) . ?
C16 C17 1.395(5) . ?
C16 C18 1.490(5) . ?
C17 H17 0.9400 . ?
C18 C19 1.389(6) . ?
C19 H19 0.9400 . ?
C19 C20 1.377(6) . ?
C20 H20 0.9400 . ?
C20 C21 1.379(6) . ?
C21 H21 0.9400 . ?
C21 C22 1.406(6) . ?
C22 C23 1.494(5) . ?
C23 C24 1.395(6) . ?
C23 C28 1.401(6) . ?
C24 H24 0.9400 . ?
C24 C25 1.392(6) . ?
C25 C26 1.394(7) . ?
C25 C37 1.526(5) . ?
C26 H26 0.9400 . ?
C26 C27 1.397(7) . ?
C27 C28 1.406(6) . ?
C27 C41 1.538(7) . ?
C29 C30 1.537(6) . ?
C29 C31 1.546(10) . ?
C29 C32 1.539(9) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C33 C34 1.552(15) . ?
C33 C35 1.521(18) . ?
C33 C36 1.527(14) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 H35C 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 H36C 0.9700 . ?
C33A C34A 1.533(19) . ?
C33A C35A 1.55(2) . ?
C33A C36A 1.526(19) . ?
C34A H34D 0.9700 . ?
C34A H34E 0.9700 . ?
C34A H34F 0.9700 . ?
C35A H35D 0.9700 . ?
C35A H35E 0.9700 . ?
C35A H35F 0.9700 . ?
C36A H36D 0.9700 . ?
C36A H36E 0.9700 . ?
C36A H36F 0.9700 . ?
C37 C38 1.521(9) . ?
C37 C39 1.485(10) . ?
C37 C40 1.528(11) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 H39C 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 H40C 0.9700 . ?
C41 C42 1.546(6) . ?
C41 C43 1.529(9) . ?
C41 C44 1.526(9) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 H42C 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 H43C 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 H44C 0.9700 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 C46 1.462(12) . ?
C46 C47 1.392(9) . ?
C46 C51 1.408(9) . ?
C47 H47 0.9400 . ?
C47 C48 1.356(13) . ?
C48 H48 0.9400 . ?
C48 C49 1.346(17) . ?
C49 H49 0.9400 . ?
C49 C50 1.418(19) . ?
C50 H50 0.9400 . ?
C50 C51 1.364(16) . ?
C51 H51 0.9400 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 H52D 0.9800 . ?
C52 C53 1.480(9) . ?
C52 C53A 1.480(9) . ?
C53 C54 1.405(18) . ?
C53 C58 1.392(18) . ?
C54 H54 0.9400 . ?
C54 C55 1.417(18) . ?
C55 H55 0.9400 . ?
C55 C56 1.37(2) . ?
C56 H56 0.9400 . ?
C56 C57 1.42(2) . ?
C57 H57 0.9400 . ?
C57 C58 1.36(2) . ?
C58 H58 0.9400 . ?
C53A C54A 1.35(2) . ?
C53A C58A 1.383(18) . ?
C54A H54A 0.9400 . ?
C54A C55A 1.38(2) . ?
C55A H55A 0.9400 . ?
C55A C56A 1.42(2) . ?
C56A H56A 0.9400 . ?
C56A C57A 1.39(2) . ?
C57A H57A 0.9400 . ?
C57A C58A 1.40(2) . ?
C58A H58A 0.9400 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 C60 1.504(8) . ?
C60 C61 1.403(8) . ?
C60 C65 1.406(7) . ?
C61 H61 0.9400 . ?
C61 C62 1.381(12) . ?
C62 H62 0.9400 . ?
C62 C63 1.406(15) . ?
C63 H63 0.9400 . ?
C63 C64 1.319(13) . ?
C64 H64 0.9400 . ?
C64 C65 1.393(10) . ?
C65 H65 0.9400 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 C67 1.498(9) . ?
C67 C68 1.396(9) . ?
C67 C72 1.394(9) . ?
C68 H68 0.9400 . ?
C68 C69 1.377(10) . ?
C69 H69 0.9400 . ?
C69 C70 1.394(12) . ?
C70 H70 0.9400 . ?
C70 C71 1.377(11) . ?
C71 H71 0.9400 . ?
C71 C72 1.366(11) . ?
C72 H72 0.9400 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 C74 1.476(12) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 C75 1.511(13) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 C76 1.436(12) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 C78 1.527(12) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 C79 1.532(14) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 C80 1.478(11) . ?
C80 H80A 0.9800 . ?
C80 H80B 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 Hf1 O3 83.50(15) . . ?
O1 Hf1 N1 77.14(13) . . ?
O1 Hf1 C13 148.10(16) . . ?
O1 Hf1 C45 97.8(2) . . ?
O1 Hf1 C52 105.6(2) . . ?
O3 Hf1 N1 78.46(13) . . ?
C13 Hf1 O3 85.02(16) . . ?
C13 Hf1 N1 71.44(14) . . ?
C13 Hf1 C45 94.2(2) . . ?
C13 Hf1 C52 103.7(2) . . ?
C45 Hf1 O3 178.5(3) . . ?
C45 Hf1 N1 102.6(3) . . ?
C45 Hf1 C52 90.8(3) . . ?
C52 Hf1 O3 88.1(2) . . ?
C52 Hf1 N1 166.0(2) . . ?
O2 Hf2 O4 86.14(16) . . ?
O2 Hf2 N2 77.22(13) . . ?
O2 Hf2 C15 148.74(16) . . ?
O2 Hf2 C59 105.54(16) . . ?
O2 Hf2 C66 99.1(2) . . ?
O4 Hf2 N2 79.65(13) . . ?
C15 Hf2 O4 85.02(15) . . ?
C15 Hf2 N2 71.71(14) . . ?
C15 Hf2 C59 103.83(17) . . ?
C15 Hf2 C66 91.6(2) . . ?
C59 Hf2 O4 86.82(18) . . ?
C59 Hf2 N2 166.02(17) . . ?
C66 Hf2 O4 174.27(18) . . ?
C66 Hf2 N2 103.76(19) . . ?
C66 Hf2 C59 89.5(2) . . ?
C1 O1 Hf1 140.7(3) . . ?
C28 O2 Hf2 145.2(3) . . ?
C73 O3 Hf1 127.1(4) . . ?
C76 O3 Hf1 124.4(4) . . ?
C76 O3 C73 108.4(6) . . ?
C77 O4 Hf2 126.2(4) . . ?
C77 O4 C80 103.8(5) . . ?
C80 O4 Hf2 126.6(4) . . ?
C7 N1 Hf1 125.6(3) . . ?
C7 N1 C11 119.2(4) . . ?
C11 N1 Hf1 114.0(3) . . ?
C18 N2 Hf2 114.7(3) . . ?
C18 N2 C22 119.0(4) . . ?
C22 N2 Hf2 125.8(3) . . ?
O1 C1 C2 119.0(5) . . ?
O1 C1 C6 120.9(4) . . ?
C6 C1 C2 120.1(4) . . ?
C1 C2 C29 121.3(5) . . ?
C3 C2 C1 116.8(5) . . ?
C3 C2 C29 121.9(4) . . ?
C2 C3 H3 118.0 . . ?
C2 C3 C4 124.0(4) . . ?
C4 C3 H3 118.0 . . ?
C3 C4 C33 125.0(6) . . ?
C3 C4 C33A 116.9(9) . . ?
C5 C4 C3 116.8(5) . . ?
C5 C4 C33 117.7(7) . . ?
C5 C4 C33A 125.6(10) . . ?
C4 C5 H5 118.3 . . ?
C4 C5 C6 123.4(5) . . ?
C6 C5 H5 118.3 . . ?
C1 C6 C7 122.0(4) . . ?
C5 C6 C1 118.8(4) . . ?
C5 C6 C7 119.2(5) . . ?
N1 C7 C6 121.8(4) . . ?
N1 C7 C8 120.8(4) . . ?
C8 C7 C6 117.3(4) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.7(4) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.2(5) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0(5) . . ?
C11 C10 H10 120.0 . . ?
N1 C11 C12 115.7(4) . . ?
C10 C11 N1 120.9(4) . . ?
C10 C11 C12 123.4(4) . . ?
C13 C12 C11 116.6(4) . . ?
C13 C12 C17 122.2(4) . . ?
C17 C12 C11 121.1(4) . . ?
C12 C13 Hf1 120.7(3) . . ?
C12 C13 C14 115.2(4) . . ?
C14 C13 Hf1 124.0(3) . . ?
C13 C14 H14 117.4 . . ?
C15 C14 C13 125.2(4) . . ?
C15 C14 H14 117.4 . . ?
C14 C15 Hf2 123.8(3) . . ?
C14 C15 C16 116.3(4) . . ?
C16 C15 Hf2 119.9(3) . . ?
C15 C16 C18 116.7(3) . . ?
C17 C16 C15 121.2(4) . . ?
C17 C16 C18 122.1(4) . . ?
C12 C17 H17 120.1 . . ?
C16 C17 C12 119.8(4) . . ?
C16 C17 H17 120.1 . . ?
N2 C18 C16 116.0(4) . . ?
N2 C18 C19 122.7(4) . . ?
C19 C18 C16 121.3(4) . . ?
C18 C19 H19 120.7 . . ?
C20 C19 C18 118.6(4) . . ?
C20 C19 H19 120.7 . . ?
C19 C20 H20 120.4 . . ?
C19 C20 C21 119.2(4) . . ?
C21 C20 H20 120.4 . . ?
C20 C21 H21 119.3 . . ?
C20 C21 C22 121.4(4) . . ?
C22 C21 H21 119.3 . . ?
N2 C22 C21 118.9(4) . . ?
N2 C22 C23 123.2(4) . . ?
C21 C22 C23 117.8(4) . . ?
C24 C23 C22 118.7(4) . . ?
C24 C23 C28 118.0(4) . . ?
C28 C23 C22 123.3(4) . . ?
C23 C24 H24 118.7 . . ?
C25 C24 C23 122.7(4) . . ?
C25 C24 H24 118.7 . . ?
C24 C25 C26 117.3(4) . . ?
C24 C25 C37 123.6(4) . . ?
C26 C25 C37 119.1(4) . . ?
C25 C26 H26 118.6 . . ?
C25 C26 C27 122.8(4) . . ?
C27 C26 H26 118.6 . . ?
C26 C27 C28 117.6(4) . . ?
C26 C27 C41 120.2(4) . . ?
C28 C27 C41 122.2(4) . . ?
O2 C28 C23 120.3(3) . . ?
O2 C28 C27 118.2(4) . . ?
C23 C28 C27 121.5(4) . . ?
C2 C29 C30 112.2(5) . . ?
C2 C29 C31 109.4(5) . . ?
C2 C29 C32 112.1(5) . . ?
C30 C29 C31 106.2(6) . . ?
C30 C29 C32 105.8(5) . . ?
C32 C29 C31 110.9(6) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C4 113.6(11) . . ?
C35 C33 C4 113.5(14) . . ?
C35 C33 C34 105.2(14) . . ?
C35 C33 C36 107.1(13) . . ?
C36 C33 C4 108.3(11) . . ?
C36 C33 C34 108.9(12) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C4 C33A C34A 102.4(17) . . ?
C4 C33A C35A 108.2(18) . . ?
C4 C33A C36A 115.0(16) . . ?
C34A C33A C35A 109.0(15) . . ?
C36A C33A C34A 111.6(14) . . ?
C36A C33A C35A 110.4(15) . . ?
C33A C34A H34D 109.5 . . ?
C33A C34A H34E 109.5 . . ?
C33A C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C33A C35A H35D 109.5 . . ?
C33A C35A H35E 109.5 . . ?
C33A C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C33A C36A H36D 109.5 . . ?
C33A C36A H36E 109.5 . . ?
C33A C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C25 C37 C40 108.3(5) . . ?
C38 C37 C25 113.2(4) . . ?
C38 C37 C40 106.6(6) . . ?
C39 C37 C25 110.5(6) . . ?
C39 C37 C38 108.1(6) . . ?
C39 C37 C40 110.2(7) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C27 C41 C42 111.8(4) . . ?
C43 C41 C27 108.8(5) . . ?
C43 C41 C42 106.9(5) . . ?
C44 C41 C27 110.6(5) . . ?
C44 C41 C42 108.7(5) . . ?
C44 C41 C43 110.0(5) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Hf1 C45 H45A 111.0 . . ?
Hf1 C45 H45B 111.0 . . ?
H45A C45 H45B 109.0 . . ?
C46 C45 Hf1 103.7(5) . . ?
C46 C45 H45A 111.0 . . ?
C46 C45 H45B 111.0 . . ?
C47 C46 C45 121.2(6) . . ?
C47 C46 C51 116.9(7) . . ?
C51 C46 C45 121.7(6) . . ?
C46 C47 H47 118.4 . . ?
C48 C47 C46 123.3(8) . . ?
C48 C47 H47 118.4 . . ?
C47 C48 H48 120.2 . . ?
C49 C48 C47 119.5(10) . . ?
C49 C48 H48 120.2 . . ?
C48 C49 H49 120.0 . . ?
C48 C49 C50 120.0(12) . . ?
C50 C49 H49 120.0 . . ?
C49 C50 H50 119.9 . . ?
C51 C50 C49 120.2(9) . . ?
C51 C50 H50 119.9 . . ?
C46 C51 H51 119.9 . . ?
C50 C51 C46 120.1(9) . . ?
C50 C51 H51 119.9 . . ?
Hf1 C52 H52A 105.4 . . ?
Hf1 C52 H52B 105.4 . . ?
Hf1 C52 H52C 105.4 . . ?
Hf1 C52 H52D 105.4 . . ?
H52A C52 H52B 106.0 . . ?
H52C C52 H52D 106.0 . . ?
C53 C52 Hf1 127.5(5) . . ?
C53 C52 H52A 105.4 . . ?
C53 C52 H52B 105.4 . . ?
C53A C52 Hf1 127.5(5) . . ?
C53A C52 H52C 105.4 . . ?
C53A C52 H52D 105.4 . . ?
C54 C53 C52 113.7(10) . . ?
C58 C53 C52 132.0(10) . . ?
C58 C53 C54 114.3(12) . . ?
C53 C54 H54 117.8 . . ?
C53 C54 C55 124.3(17) . . ?
C55 C54 H54 117.8 . . ?
C54 C55 H55 121.4 . . ?
C56 C55 C54 117.1(17) . . ?
C56 C55 H55 121.4 . . ?
C55 C56 H56 119.8 . . ?
C55 C56 C57 120.4(17) . . ?
C57 C56 H56 119.8 . . ?
C56 C57 H57 120.4 . . ?
C58 C57 C56 119.2(19) . . ?
C58 C57 H57 120.4 . . ?
C53 C58 H58 117.8 . . ?
C57 C58 C53 124.4(18) . . ?
C57 C58 H58 117.8 . . ?
C54A C53A C52 127.6(12) . . ?
C54A C53A C58A 121.3(14) . . ?
C58A C53A C52 111.2(10) . . ?
C53A C54A H54A 119.2 . . ?
C53A C54A C55A 122(2) . . ?
C55A C54A H54A 119.2 . . ?
C54A C55A H55A 121.1 . . ?
C54A C55A C56A 118(2) . . ?
C56A C55A H55A 121.1 . . ?
C55A C56A H56A 119.8 . . ?
C57A C56A C55A 120.4(18) . . ?
C57A C56A H56A 119.8 . . ?
C56A C57A H57A 120.2 . . ?
C56A C57A C58A 119.6(19) . . ?
C58A C57A H57A 120.2 . . ?
C53A C58A C57A 119.1(16) . . ?
C53A C58A H58A 120.4 . . ?
C57A C58A H58A 120.4 . . ?
Hf2 C59 H59A 106.6 . . ?
Hf2 C59 H59B 106.6 . . ?
H59A C59 H59B 106.5 . . ?
C60 C59 Hf2 123.1(4) . . ?
C60 C59 H59A 106.6 . . ?
C60 C59 H59B 106.6 . . ?
C61 C60 C59 121.2(5) . . ?
C61 C60 C65 117.4(6) . . ?
C65 C60 C59 121.4(5) . . ?
C60 C61 H61 119.8 . . ?
C62 C61 C60 120.4(7) . . ?
C62 C61 H61 119.8 . . ?
C61 C62 H62 119.9 . . ?
C61 C62 C63 120.3(8) . . ?
C63 C62 H62 119.9 . . ?
C62 C63 H63 120.2 . . ?
C64 C63 C62 119.6(8) . . ?
C64 C63 H63 120.2 . . ?
C63 C64 H64 119.1 . . ?
C63 C64 C65 121.7(8) . . ?
C65 C64 H64 119.1 . . ?
C60 C65 H65 119.8 . . ?
C64 C65 C60 120.4(7) . . ?
C64 C65 H65 119.8 . . ?
Hf2 C66 H66A 111.5 . . ?
Hf2 C66 H66B 111.5 . . ?
H66A C66 H66B 109.3 . . ?
C67 C66 Hf2 101.5(4) . . ?
C67 C66 H66A 111.5 . . ?
C67 C66 H66B 111.5 . . ?
C68 C67 C66 120.8(6) . . ?
C72 C67 C66 121.7(6) . . ?
C72 C67 C68 117.3(6) . . ?
C67 C68 H68 119.5 . . ?
C69 C68 C67 121.0(7) . . ?
C69 C68 H68 119.5 . . ?
C68 C69 H69 119.9 . . ?
C68 C69 C70 120.3(7) . . ?
C70 C69 H69 119.9 . . ?
C69 C70 H70 120.4 . . ?
C71 C70 C69 119.1(7) . . ?
C71 C70 H70 120.4 . . ?
C70 C71 H71 119.9 . . ?
C72 C71 C70 120.3(7) . . ?
C72 C71 H71 119.9 . . ?
C67 C72 H72 119.0 . . ?
C71 C72 C67 122.0(6) . . ?
C71 C72 H72 119.0 . . ?
O3 C73 H73A 110.7 . . ?
O3 C73 H73B 110.7 . . ?
O3 C73 C74 105.4(6) . . ?
H73A C73 H73B 108.8 . . ?
C74 C73 H73A 110.7 . . ?
C74 C73 H73B 110.7 . . ?
C73 C74 H74A 110.3 . . ?
C73 C74 H74B 110.3 . . ?
C73 C74 C75 107.0(6) . . ?
H74A C74 H74B 108.6 . . ?
C75 C74 H74A 110.3 . . ?
C75 C74 H74B 110.3 . . ?
C74 C75 H75A 110.9 . . ?
C74 C75 H75B 110.9 . . ?
H75A C75 H75B 109.0 . . ?
C76 C75 C74 104.1(8) . . ?
C76 C75 H75A 110.9 . . ?
C76 C75 H75B 110.9 . . ?
O3 C76 C75 110.8(7) . . ?
O3 C76 H76A 109.5 . . ?
O3 C76 H76B 109.5 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 108.1 . . ?
O4 C77 H77A 110.6 . . ?
O4 C77 H77B 110.6 . . ?
O4 C77 C78 105.5(6) . . ?
H77A C77 H77B 108.8 . . ?
C78 C77 H77A 110.6 . . ?
C78 C77 H77B 110.6 . . ?
C77 C78 H78A 110.9 . . ?
C77 C78 H78B 110.9 . . ?
C77 C78 C79 104.3(6) . . ?
H78A C78 H78B 108.9 . . ?
C79 C78 H78A 110.9 . . ?
C79 C78 H78B 110.9 . . ?
C78 C79 H79A 111.0 . . ?
C78 C79 H79B 111.0 . . ?
H79A C79 H79B 109.0 . . ?
C80 C79 C78 104.0(6) . . ?
C80 C79 H79A 111.0 . . ?
C80 C79 H79B 111.0 . . ?
O4 C80 C79 105.9(6) . . ?
O4 C80 H80A 110.6 . . ?
O4 C80 H80B 110.6 . . ?
C79 C80 H80A 110.6 . . ?
C79 C80 H80B 110.6 . . ?
H80A C80 H80B 108.7 . . ?

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
Hf1 O1 C1 C2 143.9(5) . . . . ?
Hf1 O1 C1 C6 -34.5(8) . . . . ?
Hf1 O3 C73 C74 -162.1(6) . . . . ?
Hf1 O3 C76 C75 167.4(8) . . . . ?
Hf1 N1 C7 C6 -21.7(6) . . . . ?
Hf1 N1 C7 C8 161.1(4) . . . . ?
Hf1 N1 C11 C10 -164.2(4) . . . . ?
Hf1 N1 C11 C12 14.1(5) . . . . ?
Hf1 C13 C14 C15 176.5(4) . . . . ?
Hf1 C45 C46 C47 87.2(6) . . . . ?
Hf1 C45 C46 C51 -87.3(6) . . . . ?
Hf1 C52 C53 C54 -98.7(14) . . . . ?
Hf1 C52 C53 C58 83.4(16) . . . . ?
Hf1 C52 C53A C54A -87.8(19) . . . . ?
Hf1 C52 C53A C58A 91.8(12) . . . . ?
Hf2 O2 C28 C23 -24.2(9) . . . . ?
Hf2 O2 C28 C27 154.1(5) . . . . ?
Hf2 O4 C77 C78 -123.1(5) . . . . ?
Hf2 O4 C80 C79 118.3(5) . . . . ?
Hf2 N2 C18 C16 11.1(5) . . . . ?
Hf2 N2 C18 C19 -168.8(4) . . . . ?
Hf2 N2 C22 C21 166.8(3) . . . . ?
Hf2 N2 C22 C23 -11.8(6) . . . . ?
Hf2 C15 C16 C17 -178.2(3) . . . . ?
Hf2 C15 C16 C18 0.8(5) . . . . ?
Hf2 C59 C60 C61 84.3(6) . . . . ?
Hf2 C59 C60 C65 -95.2(6) . . . . ?
Hf2 C66 C67 C68 -88.3(5) . . . . ?
Hf2 C66 C67 C72 85.6(6) . . . . ?
O1 C1 C2 C3 -175.1(5) . . . . ?
O1 C1 C2 C29 5.5(8) . . . . ?
O1 C1 C6 C5 173.8(5) . . . . ?
O1 C1 C6 C7 -6.6(7) . . . . ?
O3 C73 C74 C75 -18.8(11) . . . . ?
O4 C77 C78 C79 -19.0(7) . . . . ?
N1 C7 C8 C9 4.0(8) . . . . ?
N1 C11 C12 C13 -11.4(6) . . . . ?
N1 C11 C12 C17 165.8(4) . . . . ?
N2 C18 C19 C20 -0.5(7) . . . . ?
N2 C22 C23 C24 -161.2(4) . . . . ?
N2 C22 C23 C28 18.7(7) . . . . ?
C1 C2 C3 C4 0.3(9) . . . . ?
C1 C2 C29 C30 177.1(6) . . . . ?
C1 C2 C29 C31 59.4(7) . . . . ?
C1 C2 C29 C32 -64.0(7) . . . . ?
C1 C6 C7 N1 30.5(7) . . . . ?
C1 C6 C7 C8 -152.3(5) . . . . ?
C2 C1 C6 C5 -4.7(7) . . . . ?
C2 C1 C6 C7 175.0(5) . . . . ?
C2 C3 C4 C5 -2.5(9) . . . . ?
C2 C3 C4 C33 169.5(8) . . . . ?
C2 C3 C4 C33A -173.3(10) . . . . ?
C3 C2 C29 C30 -2.3(9) . . . . ?
C3 C2 C29 C31 -119.9(7) . . . . ?
C3 C2 C29 C32 116.6(6) . . . . ?
C3 C4 C5 C6 1.0(9) . . . . ?
C3 C4 C33 C34 -106.8(11) . . . . ?
C3 C4 C33 C35 133.0(12) . . . . ?
C3 C4 C33 C36 14.2(15) . . . . ?
C3 C4 C33A C34A -95.7(14) . . . . ?
C3 C4 C33A C35A 149.3(13) . . . . ?
C3 C4 C33A C36A 25.5(19) . . . . ?
C4 C5 C6 C1 2.4(8) . . . . ?
C4 C5 C6 C7 -177.2(5) . . . . ?
C5 C4 C33 C34 65.1(13) . . . . ?
C5 C4 C33 C35 -55.1(13) . . . . ?
C5 C4 C33 C36 -173.9(10) . . . . ?
C5 C4 C33A C34A 94.4(15) . . . . ?
C5 C4 C33A C35A -20.6(17) . . . . ?
C5 C4 C33A C36A -144.5(12) . . . . ?
C5 C6 C7 N1 -149.9(5) . . . . ?
C5 C6 C7 C8 27.3(7) . . . . ?
C6 C1 C2 C3 3.3(8) . . . . ?
C6 C1 C2 C29 -176.1(5) . . . . ?
C6 C7 C8 C9 -173.2(6) . . . . ?
C7 N1 C11 C10 4.1(8) . . . . ?
C7 N1 C11 C12 -177.6(4) . . . . ?
C7 C8 C9 C10 -0.6(10) . . . . ?
C8 C9 C10 C11 -1.0(11) . . . . ?
C9 C10 C11 N1 -0.7(9) . . . . ?
C9 C10 C11 C12 -178.8(6) . . . . ?
C10 C11 C12 C13 166.9(5) . . . . ?
C10 C11 C12 C17 -15.9(8) . . . . ?
C11 N1 C7 C6 171.5(4) . . . . ?
C11 N1 C7 C8 -5.7(7) . . . . ?
C11 C12 C13 Hf1 2.3(6) . . . . ?
C11 C12 C13 C14 178.8(5) . . . . ?
C11 C12 C17 C16 -178.9(4) . . . . ?
C12 C13 C14 C15 0.1(8) . . . . ?
C13 C12 C17 C16 -2.0(7) . . . . ?
C13 C14 C15 Hf2 177.9(4) . . . . ?
C13 C14 C15 C16 -1.6(8) . . . . ?
C14 C15 C16 C17 1.3(7) . . . . ?
C14 C15 C16 C18 -179.7(4) . . . . ?
C15 C16 C17 C12 0.3(6) . . . . ?
C15 C16 C18 N2 -8.3(6) . . . . ?
C15 C16 C18 C19 171.6(4) . . . . ?
C16 C18 C19 C20 179.6(5) . . . . ?
C17 C12 C13 Hf1 -174.8(3) . . . . ?
C17 C12 C13 C14 1.7(7) . . . . ?
C17 C16 C18 N2 170.7(4) . . . . ?
C17 C16 C18 C19 -9.4(7) . . . . ?
C18 N2 C22 C21 -4.8(6) . . . . ?
C18 N2 C22 C23 176.5(4) . . . . ?
C18 C16 C17 C12 -178.6(4) . . . . ?
C18 C19 C20 C21 -1.4(8) . . . . ?
C19 C20 C21 C22 0.2(9) . . . . ?
C20 C21 C22 N2 3.0(8) . . . . ?
C20 C21 C22 C23 -178.3(5) . . . . ?
C21 C22 C23 C24 20.1(6) . . . . ?
C21 C22 C23 C28 -160.0(5) . . . . ?
C22 N2 C18 C16 -176.4(4) . . . . ?
C22 N2 C18 C19 3.7(6) . . . . ?
C22 C23 C24 C25 -177.4(4) . . . . ?
C22 C23 C28 O2 -4.6(7) . . . . ?
C22 C23 C28 C27 177.1(4) . . . . ?
C23 C24 C25 C26 0.0(8) . . . . ?
C23 C24 C25 C37 178.8(5) . . . . ?
C24 C23 C28 O2 175.3(4) . . . . ?
C24 C23 C28 C27 -3.0(7) . . . . ?
C24 C25 C26 C27 -2.6(9) . . . . ?
C24 C25 C37 C38 3.1(8) . . . . ?
C24 C25 C37 C39 -118.2(7) . . . . ?
C24 C25 C37 C40 121.0(6) . . . . ?
C25 C26 C27 C28 2.3(9) . . . . ?
C25 C26 C27 C41 -178.8(5) . . . . ?
C26 C25 C37 C38 -178.1(6) . . . . ?
C26 C25 C37 C39 60.6(9) . . . . ?
C26 C25 C37 C40 -60.2(7) . . . . ?
C26 C27 C28 O2 -177.7(5) . . . . ?
C26 C27 C28 C23 0.6(8) . . . . ?
C26 C27 C41 C42 -0.5(8) . . . . ?
C26 C27 C41 C43 117.3(6) . . . . ?
C26 C27 C41 C44 -121.7(6) . . . . ?
C28 C23 C24 C25 2.7(7) . . . . ?
C28 C27 C41 C42 178.4(6) . . . . ?
C28 C27 C41 C43 -63.8(7) . . . . ?
C28 C27 C41 C44 57.1(7) . . . . ?
C29 C2 C3 C4 179.7(6) . . . . ?
C33 C4 C5 C6 -171.5(8) . . . . ?
C33A C4 C5 C6 171.0(11) . . . . ?
C37 C25 C26 C27 178.5(5) . . . . ?
C41 C27 C28 O2 3.4(8) . . . . ?
C41 C27 C28 C23 -178.3(5) . . . . ?
C45 C46 C47 C48 -173.8(7) . . . . ?
C45 C46 C51 C50 172.8(7) . . . . ?
C46 C47 C48 C49 0.7(13) . . . . ?
C47 C46 C51 C50 -1.9(10) . . . . ?
C47 C48 C49 C50 -1.4(15) . . . . ?
C48 C49 C50 C51 0.3(15) . . . . ?
C49 C50 C51 C46 1.3(12) . . . . ?
C51 C46 C47 C48 0.9(10) . . . . ?
C52 C53 C54 C55 177.2(18) . . . . ?
C52 C53 C58 C57 178.3(18) . . . . ?
C52 C53A C54A C55A -179.8(17) . . . . ?
C52 C53A C58A C57A -177.0(16) . . . . ?
C53 C54 C55 C56 4(3) . . . . ?
C54 C53 C58 C57 0(3) . . . . ?
C54 C55 C56 C57 1(3) . . . . ?
C55 C56 C57 C58 -5(4) . . . . ?
C56 C57 C58 C53 4(4) . . . . ?
C58 C53 C54 C55 -5(3) . . . . ?
C53A C54A C55A C56A -5(4) . . . . ?
C54A C53A C58A C57A 3(3) . . . . ?
C54A C55A C56A C57A 6(4) . . . . ?
C55A C56A C57A C58A -3(3) . . . . ?
C56A C57A C58A C53A -1(3) . . . . ?
C58A C53A C54A C55A 1(3) . . . . ?
C59 C60 C61 C62 -177.5(7) . . . . ?
C59 C60 C65 C64 177.9(7) . . . . ?
C60 C61 C62 C63 1.4(13) . . . . ?
C61 C60 C65 C64 -1.6(10) . . . . ?
C61 C62 C63 C64 -5.6(15) . . . . ?
C62 C63 C64 C65 6.2(16) . . . . ?
C63 C64 C65 C60 -2.6(14) . . . . ?
C65 C60 C61 C62 2.0(10) . . . . ?
C66 C67 C68 C69 173.0(6) . . . . ?
C66 C67 C72 C71 -171.8(6) . . . . ?
C67 C68 C69 C70 0.7(10) . . . . ?
C68 C67 C72 C71 2.2(8) . . . . ?
C68 C69 C70 C71 -1.3(11) . . . . ?
C69 C70 C71 C72 2.3(11) . . . . ?
C70 C71 C72 C67 -2.9(10) . . . . ?
C72 C67 C68 C69 -1.1(9) . . . . ?
C73 O3 C76 C75 -15.7(13) . . . . ?
C73 C74 C75 C76 9.6(14) . . . . ?
C74 C75 C76 O3 3.4(15) . . . . ?
C76 O3 C73 C74 21.1(10) . . . . ?
C77 O4 C80 C79 -41.7(7) . . . . ?
C77 C78 C79 C80 -5.9(7) . . . . ?
C78 C79 C80 O4 28.7(7) . . . . ?
C80 O4 C77 C78 37.0(7) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 614 electrons were 
found in a volume of 1978Å³ in 1 void per unit cell. 
This is consistent with the presence of 
4[C4H8O] per Formula Unit 
which account for 640 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.029 0.250 0.742 989.1 306.7 '8 THF'
2 -0.271 0.750 0.242 989.1 305.3 '8 THF'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.913(8)
2 0.087(8)

####################################################################### 
# 
# 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_110320a_yufang
_database_code_depnum_ccdc_archive 'CCDC 2269065'
loop_
_audit_author_name
_audit_author_address
'Dr. Shek-Man Yiu '
;City University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2023-11-24 deposited with the CCDC.	2023-11-28 downloaded from the CCDC.
;
_audit_creation_date             2023-11-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H91 F Hf2 N2 O4, 0.5[C4H8O]'
_chemical_formula_sum            'C82 H95 F Hf2 N2 O4.50'
_chemical_formula_weight         1556.57
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hf Hf -6.1794 4.9776 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   18.1231(5)
_cell_length_b                   22.0856(6)
_cell_length_c                   18.4615(6)
_cell_angle_alpha                90
_cell_angle_beta                 99.6070(10)
_cell_angle_gamma                90
_cell_volume                     7285.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9650
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      74.66
_cell_measurement_theta_min      3.15
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.581
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.5238
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1384 before and 0.0727 after correction.
The Ratio of minimum to maximum transmission is 0.6949.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3160
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            151777
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.864
_diffrn_reflns_theta_min         3.146
_diffrn_ambient_temperature      233(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'micro focus'
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13514
_reflns_number_total             14938
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker Saint'
_computing_data_collection       'Bruker Apex3'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    
'Bruker Apex3, Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
'Bruker Apex3, Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  
'SHELXL-2016/6 (Sheldrick, 2016), olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.933
_refine_diff_density_min         -1.015
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     814
_refine_ls_number_reflns         14938
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0253
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0403P)²+1.3044P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0657
_refine_ls_wR_factor_ref         0.0673
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C45(H45A,H45B), C52(H52A,H52B), C59(H59A,H59B), C66(H66A,H66B), C73(H73A,
 H73B), C74(H74A,H74B), C75(H75A,H75B), C76(H76A,H76B), C77(H77A,H77B),
 C78(H78A,H78B), C79(H79A,H79B), C80(H80A,H80B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C8(H8), C9(H9), C10(H10), C17(H17), C19(H19), C20(H20),
 C21(H21), C24(H24), C26(H26), C47(H47), C48(H48), C49(H49), C50(H50), C51(H51),
  C54(H54), C55(H55), C56(H56), C57(H57), C58(H58), C61(H61), C62(H62),
 C63(H63), C64(H64), C65(H65), C68(H68), C69(H69), C70(H70), C71(H71), C72(H72)
2.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,
 H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C39(H39A,
 H39B,H39C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C),
 C44(H44A,H44B,H44C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Hf1 Hf 0.57211(2) 0.60308(2) 0.63237(2) 0.03547(4) Uani 1 1 d . . . . .
Hf2 Hf 0.24326(2) 0.63486(2) 0.74484(2) 0.03818(4) Uani 1 1 d . . . . .
F1 F 0.38763(8) 0.58320(7) 0.65448(10) 0.0589(4) Uani 1 1 d . . . . .
O1 O 0.67310(9) 0.60084(7) 0.60605(11) 0.0438(4) Uani 1 1 d . . . . .
O2 O 0.14765(8) 0.65619(7) 0.77782(11) 0.0436(3) Uani 1 1 d . . . . .
O3 O 0.62812(11) 0.57680(8) 0.75093(10) 0.0521(4) Uani 1 1 d . . . . .
O4 O 0.30440(11) 0.60841(8) 0.86120(11) 0.0501(4) Uani 1 1 d . . . . .
N1 N 0.62603(9) 0.69727(7) 0.68181(10) 0.0339(3) Uani 1 1 d . . . . .
N2 N 0.27133(10) 0.73093(8) 0.80403(11) 0.0371(4) Uani 1 1 d . . . . .
C1 C 0.72636(12) 0.63680(9) 0.58689(14) 0.0391(4) Uani 1 1 d . . . . .
C2 C 0.77354(14) 0.61555(11) 0.53873(15) 0.0465(5) Uani 1 1 d . . . . .
C3 C 0.82329(15) 0.65668(12) 0.51630(16) 0.0505(5) Uani 1 1 d . . . . .
H3 H 0.854624 0.643196 0.483844 0.061 Uiso 1 1 calc R U . . .
C4 C 0.82917(15) 0.71692(11) 0.53943(15) 0.0473(5) Uani 1 1 d . . . . .
C5 C 0.78430(13) 0.73522(10) 0.58900(14) 0.0415(4) Uani 1 1 d . . . . .
H5 H 0.787351 0.775546 0.605508 0.050 Uiso 1 1 calc R U . . .
C6 C 0.73455(12) 0.69587(9) 0.61543(12) 0.0371(4) Uani 1 1 d . . . . .
C7 C 0.69489(11) 0.71778(9) 0.67444(12) 0.0351(4) Uani 1 1 d . . . . .
C8 C 0.73118(12) 0.76123(11) 0.72321(14) 0.0436(5) Uani 1 1 d . . . . .
H8 H 0.780202 0.773316 0.719732 0.052 Uiso 1 1 calc R U . . .
C9 C 0.69537(14) 0.78627(11) 0.77614(15) 0.0488(5) Uani 1 1 d . . . . .
H9 H 0.719582 0.815250 0.809112 0.059 Uiso 1 1 calc R U . . .
C10 C 0.62317(13) 0.76805(11) 0.77997(14) 0.0452(5) Uani 1 1 d . . . . .
H10 H 0.596882 0.785904 0.814252 0.054 Uiso 1 1 calc R U . . .
C11 C 0.58967(11) 0.72322(9) 0.73289(12) 0.0358(4) Uani 1 1 d . . . . .
C12 C 0.51296(11) 0.70093(9) 0.73515(13) 0.0370(4) Uani 1 1 d . . . . .
C13 C 0.48800(12) 0.64943(10) 0.69311(13) 0.0391(4) Uani 1 1 d . . . . .
C14 C 0.41468(13) 0.63338(10) 0.69627(14) 0.0421(5) Uani 1 1 d . . . . .
C15 C 0.36400(12) 0.66058(10) 0.73479(13) 0.0396(4) Uani 1 1 d . . . . .
C16 C 0.39424(11) 0.71064(9) 0.77673(13) 0.0371(4) Uani 1 1 d . . . . .
C17 C 0.46725(12) 0.73096(10) 0.77696(13) 0.0392(4) Uani 1 1 d . . . . .
H17 H 0.485443 0.764821 0.805267 0.047 Uiso 1 1 calc R U . . .
C18 C 0.34590(11) 0.74283(9) 0.82124(13) 0.0377(4) Uani 1 1 d . . . . .
C19 C 0.37404(13) 0.78231(12) 0.87765(15) 0.0472(5) Uani 1 1 d . . . . .
H19 H 0.425783 0.789581 0.889096 0.057 Uiso 1 1 calc R U . . .
C20 C 0.32561(14) 0.81074(13) 0.91671(15) 0.0519(6) Uani 1 1 d . . . . .
H20 H 0.344108 0.836164 0.956441 0.062 Uiso 1 1 calc R U . . .
C21 C 0.24985(13) 0.80151(12) 0.89694(16) 0.0489(5) Uani 1 1 d . . . . .
H21 H 0.216078 0.821068 0.922668 0.059 Uiso 1 1 calc R U . . .
C22 C 0.22339(12) 0.76290(10) 0.83839(14) 0.0413(5) Uani 1 1 d . . . . .
C23 C 0.14146(12) 0.75871(10) 0.81373(14) 0.0410(5) Uani 1 1 d . . . . .
C24 C 0.09928(13) 0.81126(10) 0.81672(15) 0.0430(5) Uani 1 1 d . . . . .
H24 H 0.124113 0.847451 0.832612 0.052 Uiso 1 1 calc R U . . .
C25 C 0.02218(12) 0.81193(10) 0.79711(14) 0.0413(5) Uani 1 1 d . . . . .
C26 C -0.01238(12) 0.75642(10) 0.77739(14) 0.0421(5) Uani 1 1 d . . . . .
H26 H -0.064916 0.755375 0.766482 0.051 Uiso 1 1 calc R U . . .
C27 C 0.02654(12) 0.70252(10) 0.77296(14) 0.0402(4) Uani 1 1 d . . . . .
C28 C 0.10570(11) 0.70507(10) 0.78792(13) 0.0393(4) Uani 1 1 d . . . . .
C29 C 0.77011(17) 0.54947(12) 0.5116(2) 0.0611(7) Uani 1 1 d . . . . .
C30 C 0.8318(2) 0.53549(16) 0.4660(3) 0.0821(12) Uani 1 1 d . . . . .
H30A H 0.825420 0.561300 0.422914 0.123 Uiso 1 1 calc R U . . .
H30B H 0.828368 0.493393 0.450854 0.123 Uiso 1 1 calc R U . . .
H30C H 0.880400 0.542966 0.495551 0.123 Uiso 1 1 calc R U . . .
C31 C 0.7813(2) 0.50645(14) 0.5769(3) 0.0811(11) Uani 1 1 d . . . . .
H31A H 0.827202 0.516743 0.609572 0.122 Uiso 1 1 calc R U . . .
H31B H 0.784394 0.465203 0.559625 0.122 Uiso 1 1 calc R U . . .
H31C H 0.739331 0.509997 0.603112 0.122 Uiso 1 1 calc R U . . .
C32 C 0.6944(2) 0.53790(19) 0.4620(3) 0.0864(12) Uani 1 1 d . . . . .
H32A H 0.654153 0.545347 0.489488 0.130 Uiso 1 1 calc R U . . .
H32B H 0.692151 0.496217 0.445171 0.130 Uiso 1 1 calc R U . . .
H32C H 0.689135 0.564842 0.419910 0.130 Uiso 1 1 calc R U . . .
C33 C 0.88160(17) 0.76264(12) 0.51002(17) 0.0561(6) Uani 1 1 d . . . . .
C34 C 0.9435(2) 0.73112(18) 0.4770(3) 0.0864(13) Uani 1 1 d . . . . .
H34A H 0.971769 0.704765 0.513506 0.130 Uiso 1 1 calc R U . . .
H34B H 0.976608 0.761303 0.461714 0.130 Uiso 1 1 calc R U . . .
H34C H 0.921269 0.707301 0.434781 0.130 Uiso 1 1 calc R U . . .
C35 C 0.9207(2) 0.80255(15) 0.5723(2) 0.0690(8) Uani 1 1 d . . . . .
H35A H 0.883633 0.825282 0.593282 0.103 Uiso 1 1 calc R U . . .
H35B H 0.954213 0.830406 0.553297 0.103 Uiso 1 1 calc R U . . .
H35C H 0.949257 0.777323 0.609982 0.103 Uiso 1 1 calc R U . . .
C36 C 0.8350(3) 0.8026(2) 0.4531(2) 0.0868(11) Uani 1 1 d . . . . .
H36A H 0.813725 0.778297 0.410983 0.130 Uiso 1 1 calc R U . . .
H36B H 0.866461 0.833968 0.437534 0.130 Uiso 1 1 calc R U . . .
H36C H 0.795006 0.821191 0.474251 0.130 Uiso 1 1 calc R U . . .
C37 C -0.01979(13) 0.87248(10) 0.79626(16) 0.0462(5) Uani 1 1 d . . . . .
C38 C 0.00151(19) 0.91186(13) 0.7343(2) 0.0670(8) Uani 1 1 d . . . . .
H38A H 0.054710 0.920524 0.744466 0.100 Uiso 1 1 calc R U . . .
H38B H -0.026372 0.949513 0.731420 0.100 Uiso 1 1 calc R U . . .
H38C H -0.010348 0.890393 0.688011 0.100 Uiso 1 1 calc R U . . .
C39 C 0.00227(17) 0.90582(13) 0.8693(2) 0.0611(7) Uani 1 1 d . . . . .
H39A H -0.008105 0.880277 0.909160 0.092 Uiso 1 1 calc R U . . .
H39B H -0.026352 0.943002 0.868501 0.092 Uiso 1 1 calc R U . . .
H39C H 0.055247 0.915328 0.876604 0.092 Uiso 1 1 calc R U . . .
C40 C -0.10474(15) 0.86415(11) 0.78165(19) 0.0550(6) Uani 1 1 d . . . . .
H40A H -0.119903 0.846414 0.733391 0.083 Uiso 1 1 calc R U . . .
H40B H -0.128865 0.903177 0.783644 0.083 Uiso 1 1 calc R U . . .
H40C H -0.119328 0.837574 0.818629 0.083 Uiso 1 1 calc R U . . .
C41 C -0.01454(13) 0.64181(10) 0.75471(17) 0.0480(6) Uani 1 1 d . . . . .
C42 C -0.10006(14) 0.64961(13) 0.7455(2) 0.0606(7) Uani 1 1 d . . . . .
H42A H -0.113182 0.666106 0.790362 0.091 Uiso 1 1 calc R U . . .
H42B H -0.124115 0.610583 0.735301 0.091 Uiso 1 1 calc R U . . .
H42C H -0.116743 0.677042 0.705051 0.091 Uiso 1 1 calc R U . . .
C43 C 0.00861(17) 0.59832(12) 0.8188(2) 0.0656(8) Uani 1 1 d . . . . .
H43A H 0.062060 0.590987 0.824813 0.098 Uiso 1 1 calc R U . . .
H43B H -0.018031 0.560339 0.808874 0.098 Uiso 1 1 calc R U . . .
H43C H -0.003484 0.616017 0.863476 0.098 Uiso 1 1 calc R U . . .
C44 C 0.00237(17) 0.61458(15) 0.6835(2) 0.0663(8) Uani 1 1 d . . . . .
H44A H -0.009720 0.643764 0.644000 0.099 Uiso 1 1 calc R U . . .
H44B H -0.027462 0.578331 0.671744 0.099 Uiso 1 1 calc R U . . .
H44C H 0.055066 0.604298 0.689261 0.099 Uiso 1 1 calc R U . . .
C45 C 0.53372(17) 0.50607(11) 0.61265(17) 0.0550(6) Uani 1 1 d . . . . .
H45A H 0.479811 0.507356 0.594185 0.066 Uiso 1 1 calc R U . . .
H45B H 0.557576 0.490541 0.572515 0.066 Uiso 1 1 calc R U . . .
C46 C 0.54553(17) 0.46044(11) 0.67149(18) 0.0567(6) Uani 1 1 d . . . . .
C47 C 0.6144(2) 0.43169(13) 0.6918(2) 0.0682(8) Uani 1 1 d . . . . .
H47 H 0.653789 0.440468 0.666099 0.082 Uiso 1 1 calc R U . . .
C48 C 0.6258(3) 0.39037(15) 0.7491(3) 0.0838(11) Uani 1 1 d . . . . .
H48 H 0.672581 0.371354 0.761868 0.101 Uiso 1 1 calc R U . . .
C49 C 0.5692(3) 0.37713(17) 0.7874(3) 0.0911(13) Uani 1 1 d . . . . .
H49 H 0.577158 0.349767 0.826905 0.109 Uiso 1 1 calc R U . . .
C50 C 0.5010(3) 0.4041(2) 0.7674(3) 0.0959(14) Uani 1 1 d . . . . .
H50 H 0.461700 0.394605 0.792851 0.115 Uiso 1 1 calc R U . . .
C51 C 0.4893(2) 0.44506(18) 0.7104(3) 0.0822(10) Uani 1 1 d . . . . .
H51 H 0.441874 0.463041 0.697654 0.099 Uiso 1 1 calc R U . . .
C52 C 0.50941(18) 0.63406(13) 0.52327(16) 0.0567(6) Uani 1 1 d . . . . .
H52A H 0.524565 0.610015 0.483628 0.068 Uiso 1 1 calc R U . . .
H52B H 0.455494 0.628660 0.521736 0.068 Uiso 1 1 calc R U . . .
C53 C 0.52646(15) 0.69888(13) 0.51341(14) 0.0523(6) Uani 1 1 d . . . . .
C54 C 0.58323(19) 0.71694(16) 0.47562(17) 0.0637(7) Uani 1 1 d . . . . .
H54 H 0.610987 0.687318 0.455370 0.076 Uiso 1 1 calc R U . . .
C55 C 0.5997(2) 0.77761(19) 0.4672(2) 0.0778(9) Uani 1 1 d . . . . .
H55 H 0.638205 0.788537 0.441397 0.093 Uiso 1 1 calc R U . . .
C56 C 0.5603(3) 0.82167(18) 0.4963(2) 0.0821(10) Uani 1 1 d . . . . .
H56 H 0.571164 0.862741 0.489883 0.099 Uiso 1 1 calc R U . . .
C57 C 0.5045(2) 0.80553(16) 0.5349(2) 0.0745(9) Uani 1 1 d . . . . .
H57 H 0.477674 0.835662 0.555474 0.089 Uiso 1 1 calc R U . . .
C58 C 0.48779(18) 0.74523(14) 0.54363(18) 0.0605(7) Uani 1 1 d . . . . .
H58 H 0.449751 0.734899 0.570325 0.073 Uiso 1 1 calc R U . . .
C59 C 0.22892(16) 0.53236(11) 0.73346(18) 0.0550(6) Uani 1 1 d . . . . .
H59A H 0.177121 0.525920 0.709326 0.066 Uiso 1 1 calc R U . . .
H59B H 0.260587 0.519811 0.697998 0.066 Uiso 1 1 calc R U . . .
C60 C 0.24250(15) 0.48751(10) 0.79383(17) 0.0520(6) Uani 1 1 d . . . . .
C61 C 0.30150(19) 0.44636(13) 0.7995(2) 0.0649(7) Uani 1 1 d . . . . .
H61 H 0.332711 0.446623 0.763585 0.078 Uiso 1 1 calc R U . . .
C62 C 0.3153(2) 0.40505(14) 0.8567(2) 0.0746(9) Uani 1 1 d . . . . .
H62 H 0.355903 0.378230 0.859335 0.090 Uiso 1 1 calc R U . . .
C63 C 0.2703(2) 0.40282(14) 0.9095(2) 0.0767(10) Uani 1 1 d . . . . .
H63 H 0.280187 0.375200 0.948703 0.092 Uiso 1 1 calc R U . . .
C64 C 0.2114(2) 0.44122(16) 0.9041(3) 0.0788(10) Uani 1 1 d . . . . .
H64 H 0.179423 0.439348 0.939249 0.095 Uiso 1 1 calc R U . . .
C65 C 0.19728(18) 0.48352(14) 0.8474(2) 0.0668(8) Uani 1 1 d . . . . .
H65 H 0.156266 0.509878 0.845365 0.080 Uiso 1 1 calc R U . . .
C66 C 0.20496(18) 0.64005(14) 0.62220(17) 0.0607(7) Uani 1 1 d . . . . .
H66A H 0.240067 0.619801 0.595147 0.073 Uiso 1 1 calc R U . . .
H66B H 0.154847 0.622814 0.607660 0.073 Uiso 1 1 calc R U . . .
C67 C 0.20507(16) 0.70556(15) 0.61190(15) 0.0565(6) Uani 1 1 d . . . . .
C68 C 0.2689(2) 0.73577(19) 0.5981(2) 0.0739(9) Uani 1 1 d . . . . .
H68 H 0.310792 0.712965 0.590707 0.089 Uiso 1 1 calc R U . . .
C69 C 0.2723(3) 0.7970(2) 0.5951(3) 0.1043(16) Uani 1 1 d . . . . .
H69 H 0.316267 0.816022 0.585903 0.125 Uiso 1 1 calc R U . . .
C70 C 0.2121(4) 0.8311(2) 0.6052(4) 0.1165(19) Uani 1 1 d . . . . .
H70 H 0.214319 0.873567 0.602026 0.140 Uiso 1 1 calc R U . . .
C71 C 0.1480(3) 0.8036(2) 0.6202(3) 0.1004(14) Uani 1 1 d . . . . .
H71 H 0.107022 0.827117 0.628581 0.121 Uiso 1 1 calc R U . . .
C72 C 0.1448(2) 0.74168(16) 0.6227(2) 0.0717(8) Uani 1 1 d . . . . .
H72 H 0.100652 0.723036 0.632050 0.086 Uiso 1 1 calc R U . . .
C73 C 0.7077(2) 0.5730(2) 0.7747(3) 0.0922(13) Uani 1 1 d . . . . .
H73A H 0.730954 0.612644 0.770655 0.111 Uiso 1 1 calc R U . . .
H73B H 0.729725 0.544049 0.744196 0.111 Uiso 1 1 calc R U . . .
C74 C 0.7201(5) 0.5531(5) 0.8504(4) 0.165(3) Uani 1 1 d . . . . .
H74A H 0.747290 0.514585 0.855122 0.198 Uiso 1 1 calc R U . . .
H74B H 0.750058 0.583172 0.881587 0.198 Uiso 1 1 calc R U . . .
C75 C 0.6492(5) 0.5460(4) 0.8727(3) 0.163(4) Uani 1 1 d . . . . .
H75A H 0.647411 0.570048 0.917023 0.196 Uiso 1 1 calc R U . . .
H75B H 0.641342 0.503425 0.884137 0.196 Uiso 1 1 calc R U . . .
C76 C 0.5914(3) 0.56595(19) 0.8140(2) 0.0826(10) Uani 1 1 d . . . . .
H76A H 0.567897 0.603169 0.828009 0.099 Uiso 1 1 calc R U . . .
H76B H 0.552741 0.534752 0.802598 0.099 Uiso 1 1 calc R U . . .
C77 C 0.37918(17) 0.58280(15) 0.8782(2) 0.0648(8) Uani 1 1 d . . . . .
H77A H 0.417147 0.614784 0.882598 0.078 Uiso 1 1 calc R U . . .
H77B H 0.388137 0.554368 0.839885 0.078 Uiso 1 1 calc R U . . .
C78 C 0.3813(2) 0.55043(16) 0.9508(2) 0.0774(10) Uani 1 1 d . . . . .
H78A H 0.372097 0.507016 0.942915 0.093 Uiso 1 1 calc R U . . .
H78B H 0.430144 0.555836 0.982125 0.093 Uiso 1 1 calc R U . . .
C79 C 0.3212(3) 0.57853(19) 0.9849(2) 0.0930(13) Uani 1 1 d . . . . .
H79A H 0.342630 0.599672 1.030220 0.112 Uiso 1 1 calc R U . . .
H79B H 0.286481 0.547520 0.996802 0.112 Uiso 1 1 calc R U . . .
C80 C 0.2814(3) 0.62229(18) 0.9300(2) 0.0819(11) Uani 1 1 d . . . . .
H80A H 0.227089 0.617748 0.926098 0.098 Uiso 1 1 calc R U . . .
H80B H 0.294992 0.663996 0.944719 0.098 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
Hf1 O1 1.9710(16) . ?
Hf1 O3 2.3273(18) . ?
Hf1 N1 2.4118(16) . ?
Hf1 C13 2.280(2) . ?
Hf1 C45 2.263(2) . ?
Hf1 C52 2.248(3) . ?
Hf2 O2 1.9868(15) . ?
Hf2 O4 2.3215(19) . ?
Hf2 N2 2.4020(18) . ?
Hf2 C15 2.298(2) . ?
Hf2 C59 2.284(2) . ?
Hf2 C66 2.258(3) . ?
F1 C14 1.392(3) . ?
O1 C1 1.342(3) . ?
O2 C28 1.351(3) . ?
O3 C73 1.439(4) . ?
O3 C76 1.454(4) . ?
O4 C77 1.454(4) . ?
O4 C80 1.435(4) . ?
N1 C7 1.356(3) . ?
N1 C11 1.364(3) . ?
N2 C18 1.361(3) . ?
N2 C22 1.356(3) . ?
C1 C2 1.413(3) . ?
C1 C6 1.405(3) . ?
C2 C3 1.391(4) . ?
C2 C29 1.541(3) . ?
C3 H3 0.9400 . ?
C3 C4 1.396(4) . ?
C4 C5 1.382(3) . ?
C4 C33 1.546(3) . ?
C5 H5 0.9400 . ?
C5 C6 1.398(3) . ?
C6 C7 1.483(3) . ?
C7 C8 1.402(3) . ?
C8 H8 0.9400 . ?
C8 C9 1.376(3) . ?
C9 H9 0.9400 . ?
C9 C10 1.382(3) . ?
C10 H10 0.9400 . ?
C10 C11 1.388(3) . ?
C11 C12 1.482(3) . ?
C12 C13 1.408(3) . ?
C12 C17 1.391(3) . ?
C13 C14 1.386(3) . ?
C14 C15 1.389(3) . ?
C15 C16 1.407(3) . ?
C16 C17 1.397(3) . ?
C16 C18 1.479(3) . ?
C17 H17 0.9400 . ?
C18 C19 1.388(3) . ?
C19 H19 0.9400 . ?
C19 C20 1.377(4) . ?
C20 H20 0.9400 . ?
C20 C21 1.376(3) . ?
C21 H21 0.9400 . ?
C21 C22 1.397(3) . ?
C22 C23 1.481(3) . ?
C23 C24 1.396(3) . ?
C23 C28 1.396(3) . ?
C24 H24 0.9400 . ?
C24 C25 1.384(3) . ?
C25 C26 1.397(3) . ?
C25 C37 1.537(3) . ?
C26 H26 0.9400 . ?
C26 C27 1.393(3) . ?
C27 C28 1.416(3) . ?
C27 C41 1.543(3) . ?
C29 C30 1.538(4) . ?
C29 C31 1.522(6) . ?
C29 C32 1.539(5) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C33 C34 1.531(4) . ?
C33 C35 1.527(4) . ?
C33 C36 1.517(6) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 H35C 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 H36C 0.9700 . ?
C37 C38 1.536(4) . ?
C37 C39 1.530(4) . ?
C37 C40 1.529(3) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 H39C 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 H40C 0.9700 . ?
C41 C42 1.540(3) . ?
C41 C43 1.528(4) . ?
C41 C44 1.523(5) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 H42C 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 H43C 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 H44C 0.9700 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 C46 1.471(4) . ?
C46 C47 1.395(5) . ?
C46 C51 1.384(5) . ?
C47 H47 0.9400 . ?
C47 C48 1.388(6) . ?
C48 H48 0.9400 . ?
C48 C49 1.371(7) . ?
C49 H49 0.9400 . ?
C49 C50 1.365(7) . ?
C50 H50 0.9400 . ?
C50 C51 1.377(6) . ?
C51 H51 0.9400 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 C53 1.482(4) . ?
C53 C54 1.394(5) . ?
C53 C58 1.407(4) . ?
C54 H54 0.9400 . ?
C54 C55 1.387(6) . ?
C55 H55 0.9400 . ?
C55 C56 1.369(6) . ?
C56 H56 0.9400 . ?
C56 C57 1.379(6) . ?
C57 H57 0.9400 . ?
C57 C58 1.381(5) . ?
C58 H58 0.9400 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 C60 1.481(4) . ?
C60 C61 1.394(4) . ?
C60 C65 1.388(5) . ?
C61 H61 0.9400 . ?
C61 C62 1.387(5) . ?
C62 H62 0.9400 . ?
C62 C63 1.373(6) . ?
C63 H63 0.9400 . ?
C63 C64 1.354(6) . ?
C64 H64 0.9400 . ?
C64 C65 1.395(6) . ?
C65 H65 0.9400 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 C67 1.459(5) . ?
C67 C68 1.395(4) . ?
C67 C72 1.395(5) . ?
C68 H68 0.9400 . ?
C68 C69 1.356(7) . ?
C69 H69 0.9400 . ?
C69 C70 1.365(9) . ?
C70 H70 0.9400 . ?
C70 C71 1.379(8) . ?
C71 H71 0.9400 . ?
C71 C72 1.371(6) . ?
C72 H72 0.9400 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 C74 1.446(8) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 C75 1.422(11) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 C76 1.445(7) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 C78 1.513(5) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 C79 1.483(7) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 C80 1.496(5) . ?
C80 H80A 0.9800 . ?
C80 H80B 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 Hf1 O3 87.04(8) . . ?
O1 Hf1 N1 77.33(6) . . ?
O1 Hf1 C13 148.97(7) . . ?
O1 Hf1 C45 102.11(9) . . ?
O1 Hf1 C52 97.94(10) . . ?
O3 Hf1 N1 76.92(6) . . ?
C13 Hf1 O3 82.64(8) . . ?
C13 Hf1 N1 71.86(7) . . ?
C45 Hf1 O3 89.39(9) . . ?
C45 Hf1 N1 166.30(9) . . ?
C45 Hf1 C13 106.94(10) . . ?
C52 Hf1 O3 174.03(10) . . ?
C52 Hf1 N1 100.89(9) . . ?
C52 Hf1 C13 91.40(10) . . ?
C52 Hf1 C45 92.76(11) . . ?
O2 Hf2 O4 94.71(7) . . ?
O2 Hf2 N2 77.32(6) . . ?
O2 Hf2 C15 148.99(7) . . ?
O2 Hf2 C59 99.87(9) . . ?
O2 Hf2 C66 99.05(10) . . ?
O4 Hf2 N2 76.65(6) . . ?
C15 Hf2 O4 79.81(8) . . ?
C15 Hf2 N2 71.71(7) . . ?
C59 Hf2 O4 82.25(9) . . ?
C59 Hf2 N2 158.35(9) . . ?
C59 Hf2 C15 109.44(9) . . ?
C66 Hf2 O4 163.78(10) . . ?
C66 Hf2 N2 114.69(9) . . ?
C66 Hf2 C15 92.53(10) . . ?
C66 Hf2 C59 86.96(11) . . ?
C1 O1 Hf1 142.03(14) . . ?
C28 O2 Hf2 140.47(14) . . ?
C73 O3 Hf1 124.0(2) . . ?
C73 O3 C76 108.4(3) . . ?
C76 O3 Hf1 127.4(2) . . ?
C77 O4 Hf2 125.58(19) . . ?
C80 O4 Hf2 127.0(2) . . ?
C80 O4 C77 106.8(3) . . ?
C7 N1 Hf1 124.88(13) . . ?
C7 N1 C11 119.21(17) . . ?
C11 N1 Hf1 114.35(13) . . ?
C18 N2 Hf2 113.79(14) . . ?
C22 N2 Hf2 124.69(14) . . ?
C22 N2 C18 118.60(19) . . ?
O1 C1 C2 120.45(19) . . ?
O1 C1 C6 119.1(2) . . ?
C6 C1 C2 120.5(2) . . ?
C1 C2 C29 121.6(2) . . ?
C3 C2 C1 117.5(2) . . ?
C3 C2 C29 121.0(2) . . ?
C2 C3 H3 118.3 . . ?
C2 C3 C4 123.5(2) . . ?
C4 C3 H3 118.3 . . ?
C3 C4 C33 122.4(2) . . ?
C5 C4 C3 117.3(2) . . ?
C5 C4 C33 120.4(2) . . ?
C4 C5 H5 118.8 . . ?
C4 C5 C6 122.3(2) . . ?
C6 C5 H5 118.8 . . ?
C1 C6 C7 122.98(19) . . ?
C5 C6 C1 118.7(2) . . ?
C5 C6 C7 118.27(19) . . ?
N1 C7 C6 122.13(18) . . ?
N1 C7 C8 120.3(2) . . ?
C8 C7 C6 117.52(19) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.3(2) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 120.6 . . ?
C8 C9 C10 118.8(2) . . ?
C10 C9 H9 120.6 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.6(2) . . ?
C11 C10 H10 120.2 . . ?
N1 C11 C10 121.43(19) . . ?
N1 C11 C12 116.33(18) . . ?
C10 C11 C12 122.2(2) . . ?
C13 C12 C11 117.99(19) . . ?
C17 C12 C11 120.36(19) . . ?
C17 C12 C13 121.64(19) . . ?
C12 C13 Hf1 117.00(15) . . ?
C14 C13 Hf1 129.07(16) . . ?
C14 C13 C12 113.9(2) . . ?
C13 C14 F1 115.6(2) . . ?
C13 C14 C15 129.2(2) . . ?
C15 C14 F1 115.24(19) . . ?
C14 C15 Hf2 130.89(16) . . ?
C14 C15 C16 113.05(19) . . ?
C16 C15 Hf2 116.00(16) . . ?
C15 C16 C18 118.09(18) . . ?
C17 C16 C15 122.4(2) . . ?
C17 C16 C18 119.50(19) . . ?
C12 C17 C16 119.8(2) . . ?
C12 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
N2 C18 C16 115.74(19) . . ?
N2 C18 C19 121.5(2) . . ?
C19 C18 C16 122.76(19) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.5(2) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 120.4 . . ?
C21 C20 C19 119.3(2) . . ?
C21 C20 H20 120.4 . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.6(2) . . ?
C22 C21 H21 120.2 . . ?
N2 C22 C21 121.0(2) . . ?
N2 C22 C23 120.7(2) . . ?
C21 C22 C23 118.2(2) . . ?
C24 C23 C22 117.60(19) . . ?
C28 C23 C22 122.86(19) . . ?
C28 C23 C24 119.5(2) . . ?
C23 C24 H24 118.8 . . ?
C25 C24 C23 122.3(2) . . ?
C25 C24 H24 118.8 . . ?
C24 C25 C26 116.61(19) . . ?
C24 C25 C37 119.2(2) . . ?
C26 C25 C37 124.1(2) . . ?
C25 C26 H26 118.1 . . ?
C27 C26 C25 123.8(2) . . ?
C27 C26 H26 118.1 . . ?
C26 C27 C28 117.46(19) . . ?
C26 C27 C41 121.64(19) . . ?
C28 C27 C41 120.88(19) . . ?
O2 C28 C23 119.04(18) . . ?
O2 C28 C27 121.09(19) . . ?
C23 C28 C27 119.87(19) . . ?
C30 C29 C2 112.0(2) . . ?
C30 C29 C32 107.3(3) . . ?
C31 C29 C2 109.9(3) . . ?
C31 C29 C30 107.2(3) . . ?
C31 C29 C32 110.8(3) . . ?
C32 C29 C2 109.5(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C4 112.1(2) . . ?
C35 C33 C4 110.4(2) . . ?
C35 C33 C34 106.5(3) . . ?
C36 C33 C4 108.7(3) . . ?
C36 C33 C34 110.4(3) . . ?
C36 C33 C35 108.7(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C25 108.3(2) . . ?
C39 C37 C25 110.7(2) . . ?
C39 C37 C38 108.8(2) . . ?
C40 C37 C25 112.27(19) . . ?
C40 C37 C38 107.9(2) . . ?
C40 C37 C39 108.7(2) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C27 111.52(19) . . ?
C43 C41 C27 108.5(2) . . ?
C43 C41 C42 107.3(2) . . ?
C44 C41 C27 111.9(2) . . ?
C44 C41 C42 107.0(2) . . ?
C44 C41 C43 110.6(2) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Hf1 C45 H45A 106.9 . . ?
Hf1 C45 H45B 106.9 . . ?
H45A C45 H45B 106.7 . . ?
C46 C45 Hf1 121.79(19) . . ?
C46 C45 H45A 106.9 . . ?
C46 C45 H45B 106.9 . . ?
C47 C46 C45 121.5(3) . . ?
C51 C46 C45 121.5(3) . . ?
C51 C46 C47 116.9(3) . . ?
C46 C47 H47 119.5 . . ?
C48 C47 C46 121.1(4) . . ?
C48 C47 H47 119.5 . . ?
C47 C48 H48 119.8 . . ?
C49 C48 C47 120.3(4) . . ?
C49 C48 H48 119.8 . . ?
C48 C49 H49 120.3 . . ?
C50 C49 C48 119.3(4) . . ?
C50 C49 H49 120.3 . . ?
C49 C50 H50 119.7 . . ?
C49 C50 C51 120.7(4) . . ?
C51 C50 H50 119.7 . . ?
C46 C51 H51 119.2 . . ?
C50 C51 C46 121.7(4) . . ?
C50 C51 H51 119.2 . . ?
Hf1 C52 H52A 110.0 . . ?
Hf1 C52 H52B 110.0 . . ?
H52A C52 H52B 108.3 . . ?
C53 C52 Hf1 108.63(18) . . ?
C53 C52 H52A 110.0 . . ?
C53 C52 H52B 110.0 . . ?
C54 C53 C52 121.6(3) . . ?
C54 C53 C58 116.6(3) . . ?
C58 C53 C52 121.7(3) . . ?
C53 C54 H54 119.2 . . ?
C55 C54 C53 121.5(3) . . ?
C55 C54 H54 119.2 . . ?
C54 C55 H55 119.8 . . ?
C56 C55 C54 120.4(4) . . ?
C56 C55 H55 119.8 . . ?
C55 C56 H56 120.2 . . ?
C55 C56 C57 119.7(4) . . ?
C57 C56 H56 120.2 . . ?
C56 C57 H57 119.9 . . ?
C56 C57 C58 120.2(4) . . ?
C58 C57 H57 119.9 . . ?
C53 C58 H58 119.3 . . ?
C57 C58 C53 121.5(3) . . ?
C57 C58 H58 119.3 . . ?
Hf2 C59 H59A 105.7 . . ?
Hf2 C59 H59B 105.7 . . ?
H59A C59 H59B 106.2 . . ?
C60 C59 Hf2 126.28(19) . . ?
C60 C59 H59A 105.7 . . ?
C60 C59 H59B 105.7 . . ?
C61 C60 C59 121.4(3) . . ?
C65 C60 C59 122.3(3) . . ?
C65 C60 C61 116.2(3) . . ?
C60 C61 H61 119.2 . . ?
C62 C61 C60 121.6(3) . . ?
C62 C61 H61 119.2 . . ?
C61 C62 H62 119.6 . . ?
C63 C62 C61 120.8(3) . . ?
C63 C62 H62 119.6 . . ?
C62 C63 H63 120.7 . . ?
C64 C63 C62 118.6(4) . . ?
C64 C63 H63 120.7 . . ?
C63 C64 H64 119.4 . . ?
C63 C64 C65 121.2(4) . . ?
C65 C64 H64 119.4 . . ?
C60 C65 C64 121.4(3) . . ?
C60 C65 H65 119.3 . . ?
C64 C65 H65 119.3 . . ?
Hf2 C66 H66A 111.8 . . ?
Hf2 C66 H66B 111.8 . . ?
H66A C66 H66B 109.5 . . ?
C67 C66 Hf2 100.03(19) . . ?
C67 C66 H66A 111.8 . . ?
C67 C66 H66B 111.8 . . ?
C68 C67 C66 121.2(3) . . ?
C72 C67 C66 122.0(3) . . ?
C72 C67 C68 116.5(3) . . ?
C67 C68 H68 119.0 . . ?
C69 C68 C67 122.0(4) . . ?
C69 C68 H68 119.0 . . ?
C68 C69 H69 119.9 . . ?
C68 C69 C70 120.1(4) . . ?
C70 C69 H69 119.9 . . ?
C69 C70 H70 119.9 . . ?
C69 C70 C71 120.2(4) . . ?
C71 C70 H70 119.9 . . ?
C70 C71 H71 120.3 . . ?
C72 C71 C70 119.3(5) . . ?
C72 C71 H71 120.3 . . ?
C67 C72 H72 119.1 . . ?
C71 C72 C67 121.8(4) . . ?
C71 C72 H72 119.1 . . ?
O3 C73 H73A 110.2 . . ?
O3 C73 H73B 110.2 . . ?
O3 C73 C74 107.4(5) . . ?
H73A C73 H73B 108.5 . . ?
C74 C73 H73A 110.2 . . ?
C74 C73 H73B 110.2 . . ?
C73 C74 H74A 110.1 . . ?
C73 C74 H74B 110.1 . . ?
H74A C74 H74B 108.4 . . ?
C75 C74 C73 108.1(5) . . ?
C75 C74 H74A 110.1 . . ?
C75 C74 H74B 110.1 . . ?
C74 C75 H75A 109.9 . . ?
C74 C75 H75B 109.9 . . ?
C74 C75 C76 109.1(5) . . ?
H75A C75 H75B 108.3 . . ?
C76 C75 H75A 109.9 . . ?
C76 C75 H75B 109.9 . . ?
O3 C76 H76A 110.5 . . ?
O3 C76 H76B 110.5 . . ?
C75 C76 O3 106.2(5) . . ?
C75 C76 H76A 110.5 . . ?
C75 C76 H76B 110.5 . . ?
H76A C76 H76B 108.7 . . ?
O4 C77 H77A 110.7 . . ?
O4 C77 H77B 110.7 . . ?
O4 C77 C78 105.1(3) . . ?
H77A C77 H77B 108.8 . . ?
C78 C77 H77A 110.7 . . ?
C78 C77 H77B 110.7 . . ?
C77 C78 H78A 110.7 . . ?
C77 C78 H78B 110.7 . . ?
H78A C78 H78B 108.8 . . ?
C79 C78 C77 105.4(3) . . ?
C79 C78 H78A 110.7 . . ?
C79 C78 H78B 110.7 . . ?
C78 C79 H79A 110.4 . . ?
C78 C79 H79B 110.4 . . ?
C78 C79 C80 106.8(3) . . ?
H79A C79 H79B 108.6 . . ?
C80 C79 H79A 110.4 . . ?
C80 C79 H79B 110.4 . . ?
O4 C80 C79 106.4(3) . . ?
O4 C80 H80A 110.4 . . ?
O4 C80 H80B 110.4 . . ?
C79 C80 H80A 110.4 . . ?
C79 C80 H80B 110.4 . . ?
H80A C80 H80B 108.6 . . ?

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
Hf1 O1 C1 C2 -147.7(2) . . . . ?
Hf1 O1 C1 C6 32.3(4) . . . . ?
Hf1 O3 C73 C74 -177.7(5) . . . . ?
Hf1 O3 C76 C75 175.1(5) . . . . ?
Hf1 N1 C7 C6 21.1(3) . . . . ?
Hf1 N1 C7 C8 -159.07(17) . . . . ?
Hf1 N1 C11 C10 163.15(18) . . . . ?
Hf1 N1 C11 C12 -16.8(2) . . . . ?
Hf1 C13 C14 F1 -2.5(3) . . . . ?
Hf1 C13 C14 C15 178.1(2) . . . . ?
Hf1 C45 C46 C47 -80.0(3) . . . . ?
Hf1 C45 C46 C51 98.5(3) . . . . ?
Hf1 C52 C53 C54 94.5(3) . . . . ?
Hf1 C52 C53 C58 -83.5(3) . . . . ?
Hf2 O2 C28 C23 -36.4(4) . . . . ?
Hf2 O2 C28 C27 143.7(2) . . . . ?
Hf2 O4 C77 C78 -157.3(2) . . . . ?
Hf2 O4 C80 C79 160.2(3) . . . . ?
Hf2 N2 C18 C16 24.1(2) . . . . ?
Hf2 N2 C18 C19 -155.27(19) . . . . ?
Hf2 N2 C22 C21 151.11(19) . . . . ?
Hf2 N2 C22 C23 -30.1(3) . . . . ?
Hf2 C15 C16 C17 179.08(17) . . . . ?
Hf2 C15 C16 C18 -1.6(3) . . . . ?
Hf2 C59 C60 C61 -111.9(3) . . . . ?
Hf2 C59 C60 C65 68.7(3) . . . . ?
Hf2 C66 C67 C68 89.4(3) . . . . ?
Hf2 C66 C67 C72 -83.8(3) . . . . ?
F1 C14 C15 Hf2 2.5(3) . . . . ?
F1 C14 C15 C16 179.4(2) . . . . ?
O1 C1 C2 C3 174.8(2) . . . . ?
O1 C1 C2 C29 -5.0(4) . . . . ?
O1 C1 C6 C5 -173.0(2) . . . . ?
O1 C1 C6 C7 9.4(3) . . . . ?
O3 C73 C74 C75 -1.0(10) . . . . ?
O4 C77 C78 C79 -21.6(4) . . . . ?
N1 C7 C8 C9 -4.1(4) . . . . ?
N1 C11 C12 C13 9.3(3) . . . . ?
N1 C11 C12 C17 -169.8(2) . . . . ?
N2 C18 C19 C20 -0.8(4) . . . . ?
N2 C22 C23 C24 -143.5(2) . . . . ?
N2 C22 C23 C28 36.3(4) . . . . ?
C1 C2 C3 C4 0.7(4) . . . . ?
C1 C2 C29 C30 -174.4(3) . . . . ?
C1 C2 C29 C31 -55.4(4) . . . . ?
C1 C2 C29 C32 66.6(4) . . . . ?
C1 C6 C7 N1 -31.8(3) . . . . ?
C1 C6 C7 C8 148.3(2) . . . . ?
C2 C1 C6 C5 7.1(3) . . . . ?
C2 C1 C6 C7 -170.6(2) . . . . ?
C2 C3 C4 C5 2.1(4) . . . . ?
C2 C3 C4 C33 -176.3(3) . . . . ?
C3 C2 C29 C30 5.9(5) . . . . ?
C3 C2 C29 C31 124.9(3) . . . . ?
C3 C2 C29 C32 -113.1(3) . . . . ?
C3 C4 C5 C6 -0.2(4) . . . . ?
C3 C4 C33 C34 -20.3(4) . . . . ?
C3 C4 C33 C35 -138.9(3) . . . . ?
C3 C4 C33 C36 102.0(4) . . . . ?
C4 C5 C6 C1 -4.3(4) . . . . ?
C4 C5 C6 C7 173.5(2) . . . . ?
C5 C4 C33 C34 161.4(3) . . . . ?
C5 C4 C33 C35 42.9(4) . . . . ?
C5 C4 C33 C36 -76.3(4) . . . . ?
C5 C6 C7 N1 150.5(2) . . . . ?
C5 C6 C7 C8 -29.3(3) . . . . ?
C6 C1 C2 C3 -5.3(4) . . . . ?
C6 C1 C2 C29 175.0(3) . . . . ?
C6 C7 C8 C9 175.7(2) . . . . ?
C7 N1 C11 C10 -3.3(3) . . . . ?
C7 N1 C11 C12 176.71(18) . . . . ?
C7 C8 C9 C10 -0.3(4) . . . . ?
C8 C9 C10 C11 2.9(4) . . . . ?
C9 C10 C11 N1 -1.1(4) . . . . ?
C9 C10 C11 C12 178.9(2) . . . . ?
C10 C11 C12 C13 -170.7(2) . . . . ?
C10 C11 C12 C17 10.2(3) . . . . ?
C11 N1 C7 C6 -173.98(19) . . . . ?
C11 N1 C7 C8 5.8(3) . . . . ?
C11 C12 C13 Hf1 3.8(3) . . . . ?
C11 C12 C13 C14 -177.5(2) . . . . ?
C11 C12 C17 C16 177.9(2) . . . . ?
C12 C13 C14 F1 179.0(2) . . . . ?
C12 C13 C14 C15 -0.3(4) . . . . ?
C13 C12 C17 C16 -1.1(3) . . . . ?
C13 C14 C15 Hf2 -178.1(2) . . . . ?
C13 C14 C15 C16 -1.2(4) . . . . ?
C14 C15 C16 C17 1.7(3) . . . . ?
C14 C15 C16 C18 -179.0(2) . . . . ?
C15 C16 C17 C12 -0.6(3) . . . . ?
C15 C16 C18 N2 -15.7(3) . . . . ?
C15 C16 C18 C19 163.6(2) . . . . ?
C16 C18 C19 C20 179.9(2) . . . . ?
C17 C12 C13 Hf1 -177.06(17) . . . . ?
C17 C12 C13 C14 1.6(3) . . . . ?
C17 C16 C18 N2 163.6(2) . . . . ?
C17 C16 C18 C19 -17.1(3) . . . . ?
C18 N2 C22 C21 -8.3(3) . . . . ?
C18 N2 C22 C23 170.4(2) . . . . ?
C18 C16 C17 C12 -179.9(2) . . . . ?
C18 C19 C20 C21 -2.8(4) . . . . ?
C19 C20 C21 C22 0.9(4) . . . . ?
C20 C21 C22 N2 4.8(4) . . . . ?
C20 C21 C22 C23 -174.0(3) . . . . ?
C21 C22 C23 C24 35.3(3) . . . . ?
C21 C22 C23 C28 -144.9(3) . . . . ?
C22 N2 C18 C16 -174.3(2) . . . . ?
C22 N2 C18 C19 6.3(3) . . . . ?
C22 C23 C24 C25 -178.0(2) . . . . ?
C22 C23 C28 O2 -6.8(4) . . . . ?
C22 C23 C28 C27 173.0(2) . . . . ?
C23 C24 C25 C26 3.1(4) . . . . ?
C23 C24 C25 C37 -175.4(2) . . . . ?
C24 C23 C28 O2 173.0(2) . . . . ?
C24 C23 C28 C27 -7.2(4) . . . . ?
C24 C25 C26 C27 -3.5(4) . . . . ?
C24 C25 C37 C38 67.2(3) . . . . ?
C24 C25 C37 C39 -52.0(3) . . . . ?
C24 C25 C37 C40 -173.7(3) . . . . ?
C25 C26 C27 C28 -1.4(4) . . . . ?
C25 C26 C27 C41 176.8(2) . . . . ?
C26 C25 C37 C38 -111.2(3) . . . . ?
C26 C25 C37 C39 129.6(3) . . . . ?
C26 C25 C37 C40 7.9(4) . . . . ?
C26 C27 C28 O2 -173.4(2) . . . . ?
C26 C27 C28 C23 6.8(4) . . . . ?
C26 C27 C41 C42 -1.9(4) . . . . ?
C26 C27 C41 C43 -119.8(3) . . . . ?
C26 C27 C41 C44 117.9(3) . . . . ?
C28 C23 C24 C25 2.1(4) . . . . ?
C28 C27 C41 C42 176.3(3) . . . . ?
C28 C27 C41 C43 58.3(3) . . . . ?
C28 C27 C41 C44 -63.9(3) . . . . ?
C29 C2 C3 C4 -179.6(3) . . . . ?
C33 C4 C5 C6 178.2(2) . . . . ?
C37 C25 C26 C27 174.9(2) . . . . ?
C41 C27 C28 O2 8.3(4) . . . . ?
C41 C27 C28 C23 -171.5(2) . . . . ?
C45 C46 C47 C48 177.6(3) . . . . ?
C45 C46 C51 C50 -177.5(4) . . . . ?
C46 C47 C48 C49 -0.2(6) . . . . ?
C47 C46 C51 C50 1.1(6) . . . . ?
C47 C48 C49 C50 1.3(7) . . . . ?
C48 C49 C50 C51 -1.2(8) . . . . ?
C49 C50 C51 C46 0.0(8) . . . . ?
C51 C46 C47 C48 -1.0(5) . . . . ?
C52 C53 C54 C55 -179.2(3) . . . . ?
C52 C53 C58 C57 179.3(3) . . . . ?
C53 C54 C55 C56 0.1(5) . . . . ?
C54 C53 C58 C57 1.2(4) . . . . ?
C54 C55 C56 C57 0.8(6) . . . . ?
C55 C56 C57 C58 -0.8(6) . . . . ?
C56 C57 C58 C53 -0.3(5) . . . . ?
C58 C53 C54 C55 -1.1(4) . . . . ?
C59 C60 C61 C62 178.8(3) . . . . ?
C59 C60 C65 C64 -179.5(3) . . . . ?
C60 C61 C62 C63 0.8(6) . . . . ?
C61 C60 C65 C64 1.1(5) . . . . ?
C61 C62 C63 C64 1.0(6) . . . . ?
C62 C63 C64 C65 -1.7(6) . . . . ?
C63 C64 C65 C60 0.7(6) . . . . ?
C65 C60 C61 C62 -1.8(5) . . . . ?
C66 C67 C68 C69 -173.9(4) . . . . ?
C66 C67 C72 C71 173.4(4) . . . . ?
C67 C68 C69 C70 -0.3(8) . . . . ?
C68 C67 C72 C71 -0.2(6) . . . . ?
C68 C69 C70 C71 1.4(9) . . . . ?
C69 C70 C71 C72 -1.8(9) . . . . ?
C70 C71 C72 C67 1.2(8) . . . . ?
C72 C67 C68 C69 -0.3(6) . . . . ?
C73 O3 C76 C75 -9.1(6) . . . . ?
C73 C74 C75 C76 -4.7(11) . . . . ?
C74 C75 C76 O3 8.5(9) . . . . ?
C76 O3 C73 C74 6.3(6) . . . . ?
C77 O4 C80 C79 -28.5(4) . . . . ?
C77 C78 C79 C80 4.7(5) . . . . ?
C78 C79 C80 O4 14.3(5) . . . . ?
C80 O4 C77 C78 31.2(3) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 80 electrons were 
found in a volume of 806Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
0.5[C4H8O] per Formula Unit 
which account for 80 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.861 0.000 372.9 40.4 '1 C4H8O1'
2 0.000 -0.704 0.500 372.9 40.4 '1 C4H8O1'
3 0.490 0.033 0.407 14.7 0.0 '1 ?'
4 0.490 0.467 0.907 14.7 0.0 '1 ?'
5 0.510 -0.033 0.593 14.7 0.4 '1 ?'
6 0.510 0.533 0.093 14.7 0.7 '1 ?'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
