# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_g130704b
_database_code_depnum_ccdc_archive 'CCDC 1051622'
_audit_update_record             
;
2015-02-28 deposited with the CCDC.
2015-03-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H67 N O2 Zr'
_chemical_formula_sum            'C48 H67 N O2 Zr'
_chemical_formula_weight         781.25

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

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'

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

_cell_length_a                   11.2139(5)
_cell_length_b                   17.3710(6)
_cell_length_c                   23.2242(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4524.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    8031
_cell_measurement_theta_min      3.9230
_cell_measurement_theta_max      28.0200

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.70
_exptl_crystal_size_min          0.40
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1672
_exptl_absorpt_coefficient_mu    0.278
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.79858
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4692
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21805
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.93
_diffrn_reflns_theta_max         26.50
_reflns_number_total             9286
_reflns_number_gt                8132
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;

_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0525P)²+2.8677P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(4)
_refine_ls_number_reflns         9286
_refine_ls_number_parameters     445
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0469
_refine_ls_wR_factor_ref         0.1162
_refine_ls_wR_factor_gt          0.1097
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.050
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr -0.06190(3) 0.922864(17) 0.773307(14) 0.03282(9) Uani 1 1 d . . .
N1 N 0.0722(3) 0.82435(14) 0.74828(12) 0.0337(6) Uani 1 1 d . . .
O1 O -0.0918(2) 0.91400(12) 0.68890(10) 0.0362(5) Uani 1 1 d . . .
O2 O 0.0271(2) 0.90994(13) 0.84725(10) 0.0377(5) Uani 1 1 d . . .
C1 C 0.1820(3) 0.86591(18) 0.72868(18) 0.0382(7) Uani 1 1 d . B .
H1A H 0.2097 0.8986 0.7604 0.046 Uiso 1 1 calc R . .
H1B H 0.1597 0.9000 0.6968 0.046 Uiso 1 1 calc R . .
C2 C 0.2862(4) 0.8160(2) 0.70897(19) 0.0534(10) Uani 1 1 d D . .
H2A H 0.2569 0.7760 0.6827 0.064 Uiso 1 1 calc R A 1
H2B H 0.3219 0.7905 0.7424 0.064 Uiso 1 1 calc R A 1
C3 C 0.3811(14) 0.8645(11) 0.6783(7) 0.123(3) Uani 0.50 1 d PD B 1
H3A H 0.4413 0.8307 0.6612 0.147 Uiso 0.50 1 calc PR B 1
H3B H 0.3440 0.8945 0.6474 0.147 Uiso 0.50 1 calc PR B 1
C4 C 0.4400(11) 0.9186(7) 0.7216(8) 0.123(3) Uani 0.50 1 d PD B 1
H4A H 0.5000 0.9492 0.7022 0.184 Uiso 0.50 1 calc PR B 1
H4B H 0.4772 0.8886 0.7519 0.184 Uiso 0.50 1 calc PR B 1
H4C H 0.3801 0.9523 0.7381 0.184 Uiso 0.50 1 calc PR B 1
C3A C 0.4010(11) 0.8589(10) 0.6988(10) 0.123(3) Uani 0.50 1 d PD B 2
H3A1 H 0.4343 0.8718 0.7366 0.147 Uiso 0.50 1 calc PR B 2
H3A2 H 0.4568 0.8230 0.6806 0.147 Uiso 0.50 1 calc PR B 2
C4A C 0.4013(12) 0.9308(7) 0.6639(8) 0.123(3) Uani 0.50 1 d PD B 2
H4A1 H 0.4821 0.9502 0.6608 0.184 Uiso 0.50 1 calc PR B 2
H4A2 H 0.3513 0.9691 0.6823 0.184 Uiso 0.50 1 calc PR B 2
H4A3 H 0.3706 0.9198 0.6257 0.184 Uiso 0.50 1 calc PR B 2
C5 C -0.0583(3) 0.87929(17) 0.63919(14) 0.0331(7) Uani 1 1 d . . .
C6 C -0.0812(3) 0.91065(17) 0.58468(14) 0.0333(7) Uani 1 1 d . . .
C7 C -0.0357(3) 0.87123(19) 0.53713(15) 0.0359(8) Uani 1 1 d . . .
H7 H -0.0509 0.8914 0.5003 0.043 Uiso 1 1 calc R . .
C8 C 0.0305(3) 0.80401(19) 0.54101(15) 0.0362(8) Uani 1 1 d . . .
C9 C 0.0490(4) 0.77354(18) 0.59534(15) 0.0395(8) Uani 1 1 d . . .
H9 H 0.0917 0.7273 0.5993 0.047 Uiso 1 1 calc R . .
C10 C 0.0055(3) 0.81026(19) 0.64387(15) 0.0352(8) Uani 1 1 d . . .
C11 C 0.0209(3) 0.77342(19) 0.70220(15) 0.0389(8) Uani 1 1 d . . .
H11A H -0.0570 0.7548 0.7152 0.047 Uiso 1 1 calc R . .
H11B H 0.0729 0.7284 0.6979 0.047 Uiso 1 1 calc R . .
C12 C -0.1527(4) 0.98577(19) 0.57706(16) 0.0390(8) Uani 1 1 d . . .
C13 C -0.0765(4) 1.05249(19) 0.60019(18) 0.0514(10) Uani 1 1 d . . .
H13A H -0.1216 1.1000 0.5979 0.077 Uiso 1 1 calc R . .
H13B H -0.0046 1.0571 0.5772 0.077 Uiso 1 1 calc R . .
H13C H -0.0552 1.0424 0.6400 0.077 Uiso 1 1 calc R . .
C14 C -0.2725(4) 0.9805(2) 0.60794(18) 0.0478(9) Uani 1 1 d . . .
H14A H -0.2593 0.9706 0.6485 0.072 Uiso 1 1 calc R . .
H14B H -0.3191 0.9389 0.5915 0.072 Uiso 1 1 calc R . .
H14C H -0.3154 1.0286 0.6034 0.072 Uiso 1 1 calc R . .
C15 C -0.1808(5) 1.0023(3) 0.51333(19) 0.0587(12) Uani 1 1 d . . .
H15A H -0.2253 1.0500 0.5103 0.088 Uiso 1 1 calc R . .
H15B H -0.2278 0.9604 0.4976 0.088 Uiso 1 1 calc R . .
H15C H -0.1068 1.0069 0.4919 0.088 Uiso 1 1 calc R . .
C16 C 0.0836(3) 0.7636(2) 0.48783(17) 0.0429(9) Uani 1 1 d . . .
C17 C 0.0481(6) 0.8035(3) 0.4313(2) 0.0798(16) Uani 1 1 d . . .
H17A H 0.0878 0.7784 0.3993 0.120 Uiso 1 1 calc R . .
H17B H 0.0717 0.8572 0.4327 0.120 Uiso 1 1 calc R . .
H17C H -0.0376 0.8001 0.4262 0.120 Uiso 1 1 calc R . .
C18 C 0.0405(6) 0.6816(3) 0.4853(2) 0.087(2) Uani 1 1 d . . .
H18A H 0.0646 0.6547 0.5200 0.131 Uiso 1 1 calc R . .
H18B H 0.0749 0.6563 0.4520 0.131 Uiso 1 1 calc R . .
H18C H -0.0457 0.6811 0.4822 0.131 Uiso 1 1 calc R . .
C19 C 0.2191(5) 0.7669(4) 0.4918(3) 0.0875(17) Uani 1 1 d . . .
H19A H 0.2452 0.7398 0.5261 0.131 Uiso 1 1 calc R . .
H19B H 0.2446 0.8202 0.4939 0.131 Uiso 1 1 calc R . .
H19C H 0.2536 0.7428 0.4580 0.131 Uiso 1 1 calc R . .
C20 C 0.1222(3) 0.87490(19) 0.87265(15) 0.0351(7) Uani 1 1 d . . .
C21 C 0.1791(3) 0.90519(19) 0.92174(15) 0.0390(8) Uani 1 1 d . . .
C22 C 0.2792(4) 0.8652(2) 0.94164(16) 0.0412(8) Uani 1 1 d . . .
H22 H 0.3183 0.8846 0.9744 0.049 Uiso 1 1 calc R . .
C23 C 0.3247(3) 0.7994(2) 0.91667(15) 0.0376(8) Uani 1 1 d . . .
C24 C 0.2652(3) 0.77010(19) 0.86906(15) 0.0382(8) Uani 1 1 d . . .
H24 H 0.2934 0.7252 0.8510 0.046 Uiso 1 1 calc R . .
C25 C 0.1633(3) 0.80705(19) 0.84769(15) 0.0356(8) Uani 1 1 d . . .
C26 C 0.0971(3) 0.77273(18) 0.79814(14) 0.0355(8) Uani 1 1 d . . .
H26A H 0.1427 0.7285 0.7841 0.043 Uiso 1 1 calc R . .
H26B H 0.0207 0.7531 0.8125 0.043 Uiso 1 1 calc R . .
C27 C 0.1369(4) 0.9791(2) 0.95109(16) 0.0451(9) Uani 1 1 d . . .
C28 C 0.1537(4) 1.0464(2) 0.90886(18) 0.0523(10) Uani 1 1 d . . .
H28A H 0.2380 1.0536 0.9013 0.078 Uiso 1 1 calc R . .
H28B H 0.1210 1.0930 0.9256 0.078 Uiso 1 1 calc R . .
H28C H 0.1127 1.0350 0.8731 0.078 Uiso 1 1 calc R . .
C29 C 0.0049(4) 0.9721(2) 0.96830(19) 0.0549(11) Uani 1 1 d . . .
H29A H -0.0421 0.9588 0.9347 0.082 Uiso 1 1 calc R . .
H29B H -0.0226 1.0207 0.9839 0.082 Uiso 1 1 calc R . .
H29C H -0.0037 0.9321 0.9972 0.082 Uiso 1 1 calc R . .
C30 C 0.2066(5) 0.9976(3) 1.00591(19) 0.0622(13) Uani 1 1 d . . .
H30A H 0.1979 0.9555 1.0331 0.093 Uiso 1 1 calc R . .
H30B H 0.1758 1.0445 1.0229 0.093 Uiso 1 1 calc R . .
H30C H 0.2902 1.0043 0.9966 0.093 Uiso 1 1 calc R . .
C31 C 0.4408(4) 0.7634(2) 0.94047(16) 0.0459(8) Uani 1 1 d . . .
C32 C 0.4211(6) 0.7410(3) 1.0037(2) 0.0781(16) Uani 1 1 d . . .
H32A H 0.3630 0.6997 1.0058 0.117 Uiso 1 1 calc R . .
H32B H 0.3919 0.7853 1.0249 0.117 Uiso 1 1 calc R . .
H32C H 0.4959 0.7239 1.0203 0.117 Uiso 1 1 calc R . .
C33 C 0.5414(4) 0.8223(3) 0.9358(3) 0.0780(16) Uani 1 1 d . . .
H33A H 0.6138 0.8009 0.9522 0.117 Uiso 1 1 calc R . .
H33B H 0.5196 0.8686 0.9566 0.117 Uiso 1 1 calc R . .
H33C H 0.5549 0.8348 0.8956 0.117 Uiso 1 1 calc R . .
C34 C 0.4782(4) 0.6918(2) 0.9069(2) 0.0576(11) Uani 1 1 d . . .
H34A H 0.4891 0.7050 0.8667 0.086 Uiso 1 1 calc R . .
H34B H 0.4168 0.6527 0.9103 0.086 Uiso 1 1 calc R . .
H34C H 0.5525 0.6721 0.9224 0.086 Uiso 1 1 calc R . .
C35 C -0.2442(5) 0.8840(3) 0.8044(3) 0.0720(5) Uani 1 1 d . . .
H35A H -0.2533 0.8952 0.8455 0.086 Uiso 1 1 calc R . .
H35B H -0.3070 0.9113 0.7833 0.086 Uiso 1 1 calc R . .
C36 C -0.2538(5) 0.8005(3) 0.7943(3) 0.0720(5) Uani 1 1 d . . .
C37 C -0.2927(4) 0.7710(3) 0.7421(3) 0.0720(5) Uani 1 1 d . . .
H37 H -0.3166 0.8054 0.7131 0.086 Uiso 1 1 calc R . .
C38 C -0.2977(4) 0.6928(3) 0.7313(3) 0.0720(5) Uani 1 1 d . . .
H38 H -0.3250 0.6745 0.6955 0.086 Uiso 1 1 calc R . .
C39 C -0.2630(4) 0.6434(3) 0.7725(3) 0.0720(5) Uani 1 1 d . . .
H39 H -0.2668 0.5902 0.7651 0.086 Uiso 1 1 calc R . .
C40 C -0.2230(5) 0.6677(3) 0.8237(3) 0.0720(5) Uani 1 1 d . . .
H40 H -0.1993 0.6319 0.8518 0.086 Uiso 1 1 calc R . .
C41 C -0.2169(5) 0.7475(3) 0.8350(3) 0.0720(5) Uani 1 1 d . . .
H41 H -0.1874 0.7647 0.8706 0.086 Uiso 1 1 calc R . .
C42 C -0.0279(4) 1.05272(18) 0.76804(19) 0.0463(9) Uani 1 1 d . . .
H42A H 0.0316 1.0709 0.7958 0.056 Uiso 1 1 calc R . .
H42B H -0.0082 1.0704 0.7291 0.056 Uiso 1 1 calc R . .
C43 C -0.1527(4) 1.07051(19) 0.78534(15) 0.0449(9) Uani 1 1 d . . .
C44 C -0.1886(5) 1.0694(3) 0.84261(17) 0.0602(12) Uani 1 1 d . . .
H44 H -0.1307 1.0622 0.8714 0.072 Uiso 1 1 calc R . .
C45 C -0.3046(6) 1.0784(4) 0.8584(2) 0.0869(17) Uani 1 1 d . . .
H45 H -0.3259 1.0775 0.8976 0.104 Uiso 1 1 calc R . .
C46 C -0.3916(5) 1.0892(4) 0.8164(2) 0.0834(16) Uani 1 1 d . . .
H46 H -0.4718 1.0954 0.8272 0.100 Uiso 1 1 calc R . .
C47 C -0.3603(5) 1.0906(3) 0.75931(19) 0.0626(12) Uani 1 1 d . . .
H47 H -0.4187 1.0980 0.7308 0.075 Uiso 1 1 calc R . .
C48 C -0.2426(4) 1.0810(2) 0.74416(16) 0.0477(9) Uani 1 1 d . . .
H48 H -0.2218 1.0816 0.7049 0.057 Uiso 1 1 calc R . .


_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 1.995(2) . ?
Zr1 O2 1.999(2) . ?
Zr1 C35 2.271(5) . ?
Zr1 C42 2.291(3) . ?
Zr1 N1 2.351(3) . ?
Zr1 C43 2.773(3) . ?
N1 C26 1.491(4) . ?
N1 C1 1.498(4) . ?
N1 C11 1.503(4) . ?
O1 C5 1.355(4) . ?
O2 C20 1.363(4) . ?
C1 C2 1.526(5) . ?
C2 C3A 1.507(9) . ?
C2 C3 1.532(9) . ?
C3 C4 1.526(10) . ?
C3A C4A 1.489(9) . ?
C5 C10 1.401(5) . ?
C5 C6 1.402(5) . ?
C6 C7 1.396(5) . ?
C6 C12 1.542(5) . ?
C7 C8 1.387(5) . ?
C8 C9 1.384(5) . ?
C8 C16 1.540(5) . ?
C9 C10 1.384(5) . ?
C10 C11 1.508(5) . ?
C12 C14 1.525(6) . ?
C12 C13 1.537(5) . ?
C12 C15 1.540(5) . ?
C16 C18 1.505(6) . ?
C16 C19 1.523(6) . ?
C16 C17 1.537(6) . ?
C20 C25 1.392(5) . ?
C20 C21 1.408(5) . ?
C21 C22 1.399(5) . ?
C21 C27 1.529(5) . ?
C22 C23 1.380(5) . ?
C23 C24 1.388(5) . ?
C23 C31 1.546(5) . ?
C24 C25 1.401(5) . ?
C25 C26 1.494(5) . ?
C27 C30 1.528(6) . ?
C27 C28 1.537(5) . ?
C27 C29 1.538(6) . ?
C31 C34 1.527(5) . ?
C31 C33 1.527(6) . ?
C31 C32 1.535(6) . ?
C35 C36 1.473(7) . ?
C36 C41 1.383(7) . ?
C36 C37 1.386(7) . ?
C37 C38 1.383(7) . ?
C38 C39 1.343(8) . ?
C39 C40 1.339(8) . ?
C40 C41 1.412(7) . ?
C42 C43 1.488(6) . ?
C43 C44 1.390(5) . ?
C43 C48 1.402(5) . ?
C44 C45 1.361(7) . ?
C45 C46 1.392(8) . ?
C46 C47 1.373(7) . ?
C47 C48 1.376(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zr1 O2 156.85(9) . . ?
O1 Zr1 C35 97.97(17) . . ?
O2 Zr1 C35 98.20(17) . . ?
O1 Zr1 C42 92.95(13) . . ?
O2 Zr1 C42 94.21(12) . . ?
C35 Zr1 C42 117.35(16) . . ?
O1 Zr1 N1 78.94(9) . . ?
O2 Zr1 N1 79.13(9) . . ?
C35 Zr1 N1 115.97(15) . . ?
C42 Zr1 N1 126.67(13) . . ?
O1 Zr1 C43 96.24(10) . . ?
O2 Zr1 C43 101.57(10) . . ?
C35 Zr1 C43 84.98(16) . . ?
C42 Zr1 C43 32.42(13) . . ?
N1 Zr1 C43 158.87(11) . . ?
C26 N1 C1 111.8(3) . . ?
C26 N1 C11 105.7(2) . . ?
C1 N1 C11 112.4(3) . . ?
C26 N1 Zr1 111.4(2) . . ?
C1 N1 Zr1 104.48(17) . . ?
C11 N1 Zr1 111.1(2) . . ?
C5 O1 Zr1 145.6(2) . . ?
C20 O2 Zr1 144.4(2) . . ?
N1 C1 C2 116.5(3) . . ?
C3A C2 C1 114.9(9) . . ?
C3A C2 C3 20.2(11) . . ?
C1 C2 C3 111.0(9) . . ?
C4 C3 C2 109.5(10) . . ?
C4A C3A C2 120.1(11) . . ?
O1 C5 C10 117.1(3) . . ?
O1 C5 C6 123.1(3) . . ?
C10 C5 C6 119.8(3) . . ?
C7 C6 C5 117.2(3) . . ?
C7 C6 C12 121.0(3) . . ?
C5 C6 C12 121.8(3) . . ?
C8 C7 C6 123.9(3) . . ?
C9 C8 C7 117.5(3) . . ?
C9 C8 C16 119.9(3) . . ?
C7 C8 C16 122.6(3) . . ?
C10 C9 C8 120.9(3) . . ?
C9 C10 C5 120.8(3) . . ?
C9 C10 C11 119.7(3) . . ?
C5 C10 C11 119.4(3) . . ?
N1 C11 C10 115.7(3) . . ?
C14 C12 C13 111.8(3) . . ?
C14 C12 C15 106.5(3) . . ?
C13 C12 C15 108.0(3) . . ?
C14 C12 C6 110.7(3) . . ?
C13 C12 C6 108.0(3) . . ?
C15 C12 C6 112.0(3) . . ?
C18 C16 C19 111.0(4) . . ?
C18 C16 C17 108.0(4) . . ?
C19 C16 C17 107.1(4) . . ?
C18 C16 C8 109.8(3) . . ?
C19 C16 C8 108.7(4) . . ?
C17 C16 C8 112.3(3) . . ?
O2 C20 C25 117.2(3) . . ?
O2 C20 C21 122.6(3) . . ?
C25 C20 C21 120.2(3) . . ?
C22 C21 C20 116.5(3) . . ?
C22 C21 C27 121.2(3) . . ?
C20 C21 C27 122.3(3) . . ?
C23 C22 C21 124.7(3) . . ?
C22 C23 C24 117.4(3) . . ?
C22 C23 C31 119.7(3) . . ?
C24 C23 C31 122.8(3) . . ?
C23 C24 C25 120.4(3) . . ?
C20 C25 C24 120.7(3) . . ?
C20 C25 C26 119.6(3) . . ?
C24 C25 C26 119.7(3) . . ?
N1 C26 C25 116.8(3) . . ?
C30 C27 C21 112.9(3) . . ?
C30 C27 C28 108.0(3) . . ?
C21 C27 C28 108.4(3) . . ?
C30 C27 C29 107.0(4) . . ?
C21 C27 C29 110.3(3) . . ?
C28 C27 C29 110.2(4) . . ?
C34 C31 C33 107.8(4) . . ?
C34 C31 C32 108.7(3) . . ?
C33 C31 C32 110.1(4) . . ?
C34 C31 C23 112.2(3) . . ?
C33 C31 C23 109.0(3) . . ?
C32 C31 C23 108.9(4) . . ?
C36 C35 Zr1 107.9(4) . . ?
C41 C36 C37 116.4(5) . . ?
C41 C36 C35 121.7(5) . . ?
C37 C36 C35 121.8(5) . . ?
C38 C37 C36 122.3(5) . . ?
C39 C38 C37 119.1(6) . . ?
C40 C39 C38 121.9(5) . . ?
C39 C40 C41 119.4(5) . . ?
C36 C41 C40 120.8(6) . . ?
C43 C42 Zr1 91.9(2) . . ?
C44 C43 C48 116.5(4) . . ?
C44 C43 C42 121.9(4) . . ?
C48 C43 C42 121.3(3) . . ?
C44 C43 Zr1 101.0(3) . . ?
C48 C43 Zr1 108.4(2) . . ?
C42 C43 Zr1 55.65(16) . . ?
C45 C44 C43 122.3(4) . . ?
C44 C45 C46 119.7(4) . . ?
C47 C46 C45 120.1(5) . . ?
C46 C47 C48 119.3(5) . . ?
C47 C48 C43 122.1(4) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.817
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.057
