#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:57:40 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180020 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/14/7031468.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7031468
loop_
_publ_author_name
'Forder, Thomas R.'
'Mahon, Mary F.'
'Davidson, Matthew G.'
'Woodman, Timothy'
'Jones, Matthew D.'
_publ_section_title
;
 Synthesis and characterisation of unsymmetrical Zr(iv) amine
 tris(phenolate) complexes and their application in ROP of rac-LA.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12095
_journal_page_last               12099
_journal_paper_doi               10.1039/c4dt01260g
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C82 H106 N2 O8 Zr2'
_chemical_formula_weight         1430.13
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   29.3650(6)
_cell_length_b                   29.3650(6)
_cell_length_c                   23.3020(6)
_cell_measurement_reflns_used    40940
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      3.51
_cell_volume                     17401.4(7)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV 1997-2004)'
_computing_data_reduction        'Denzo & Scalepack (Otwinowski, Minor 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-97/2 (Sheldrick 1997)'
_computing_structure_solution
;
 SIR97- Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C. ,
 Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
 (1999) J. Appl. Cryst. 32, 115-119.
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'nonius kappa ccd'
_diffrn_measurement_method       ccd
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1093
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            59569
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         5.43
_exptl_absorpt_coefficient_mu    0.323
_exptl_absorpt_correction_T_max  0.9840
_exptl_absorpt_correction_T_min  0.9684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'multi-scan Sortav (Blessing 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6804
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.369
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         6767
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0822P)²+76.0788P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1503
_refine_ls_wR_factor_ref         0.1859
_reflns_number_gt                4751
_reflns_number_total             6767
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01260g2.cif
_cod_data_source_block           Zr2(2)(OiPr)2
_cod_depositor_comments
'Adding full bibliography for 7031467--7031468.cif.'
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7031468
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.465080(18) 0.029543(18) 0.46632(2) 0.04474(18) Uani 1 1 d . . .
O1 O 0.39682(14) -0.03054(14) 0.45259(16) 0.0560(9) Uani 1 1 d . . .
N1 N 0.54772(15) 0.11347(15) 0.46980(17) 0.0439(9) Uani 1 1 d . . .
C1 C 0.3480(6) -0.0726(6) 0.4307(8) 0.056(4) Uani 0.50 1 d P A 1
H1 H 0.3508 -0.1051 0.4274 0.068 Uiso 0.50 1 calc PR A 1
O2 O 0.44499(13) 0.07407(13) 0.51182(15) 0.0495(8) Uani 1 1 d . . .
C2 C 0.3055(10) -0.0826(10) 0.4725(18) 0.109(10) Uani 0.50 1 d P A 1
H2A H 0.3138 -0.0919 0.5098 0.164 Uiso 0.50 1 calc PR A 1
H2B H 0.2720 -0.1116 0.4586 0.164 Uiso 0.50 1 calc PR A 1
H2C H 0.3027 -0.0508 0.4764 0.164 Uiso 0.50 1 calc PR A 1
O3 O 0.47369(13) 0.05317(13) 0.38525(15) 0.0508(8) Uani 1 1 d . . .
C3 C 0.3385(10) -0.0582(11) 0.3735(14) 0.148(16) Uani 0.50 1 d P A 1
H3A H 0.3689 -0.0490 0.3488 0.222 Uiso 0.50 1 calc PR A 1
H3B H 0.3330 -0.0280 0.3766 0.222 Uiso 0.50 1 calc PR A 1
H3C H 0.3071 -0.0881 0.3567 0.222 Uiso 0.50 1 calc PR A 1
O4 O 0.52021(12) 0.00181(12) 0.45440(14) 0.0454(7) Uani 1 1 d . . .
C4 C 0.4626(2) 0.11943(19) 0.5427(2) 0.0476(11) Uani 1 1 d . A .
C5 C 0.4277(2) 0.1348(2) 0.5653(2) 0.0513(12) Uani 1 1 d . . .
C6 C 0.4506(2) 0.1819(2) 0.5960(2) 0.0576(13) Uani 1 1 d . A .
H6 H 0.4277 0.1927 0.6120 0.069 Uiso 1 1 calc R . .
C7 C 0.5041(2) 0.2141(2) 0.6047(2) 0.0551(13) Uani 1 1 d . . .
C8 C 0.5363(2) 0.1975(2) 0.5816(2) 0.0542(12) Uani 1 1 d . A .
H8 H 0.5732 0.2187 0.5871 0.065 Uiso 1 1 calc R . .
C9 C 0.5173(2) 0.15082(19) 0.5505(2) 0.0478(11) Uani 1 1 d . . .
C10 C 0.3681(2) 0.1007(2) 0.5575(2) 0.0577(13) Uani 1 1 d . A .
C11 C 0.3482(2) 0.0464(3) 0.5847(3) 0.0705(16) Uani 1 1 d . . .
H11A H 0.3646 0.0285 0.5656 0.106 Uiso 1 1 calc R A .
H11B H 0.3099 0.0254 0.5804 0.106 Uiso 1 1 calc R . .
H11C H 0.3572 0.0505 0.6256 0.106 Uiso 1 1 calc R . .
C12 C 0.3546(2) 0.0947(3) 0.4939(3) 0.0654(15) Uani 1 1 d . . .
H12A H 0.3693 0.1295 0.4763 0.098 Uiso 1 1 calc R A .
H12B H 0.3163 0.0755 0.4892 0.098 Uiso 1 1 calc R . .
H12C H 0.3695 0.0751 0.4752 0.098 Uiso 1 1 calc R . .
C13 C 0.3389(3) 0.1259(3) 0.5866(3) 0.0795(19) Uani 1 1 d . . .
H13A H 0.3475 0.1308 0.6276 0.119 Uiso 1 1 calc R A .
H13B H 0.3009 0.1029 0.5818 0.119 Uiso 1 1 calc R . .
H13C H 0.3498 0.1601 0.5689 0.119 Uiso 1 1 calc R . .
C14 C 0.5270(3) 0.2661(2) 0.6388(3) 0.0645(15) Uani 1 1 d . A .
C15 C 0.4856(4) 0.2659(3) 0.6785(4) 0.129(4) Uani 1 1 d . . .
H15A H 0.4673 0.2322 0.6990 0.193 Uiso 1 1 calc R A .
H15B H 0.4602 0.2706 0.6558 0.193 Uiso 1 1 calc R . .
H15C H 0.5027 0.2946 0.7063 0.193 Uiso 1 1 calc R . .
C16 C 0.5453(4) 0.3106(3) 0.5972(3) 0.102(3) Uani 1 1 d . . .
H16A H 0.5575 0.3436 0.6183 0.154 Uiso 1 1 calc R A .
H16B H 0.5161 0.3047 0.5719 0.154 Uiso 1 1 calc R . .
H16C H 0.5742 0.3128 0.5741 0.154 Uiso 1 1 calc R . .
C17 C 0.5719(4) 0.2735(3) 0.6771(4) 0.113(3) Uani 1 1 d . . .
H17A H 0.6006 0.2760 0.6533 0.169 Uiso 1 1 calc R A .
H17B H 0.5597 0.2435 0.7032 0.169 Uiso 1 1 calc R . .
H17C H 0.5846 0.3059 0.6995 0.169 Uiso 1 1 calc R . .
C18 C 0.55505(19) 0.1338(2) 0.5307(2) 0.0472(11) Uani 1 1 d . A .
H18A H 0.5521 0.1059 0.5568 0.057 Uiso 1 1 calc R . .
H18B H 0.5912 0.1641 0.5344 0.057 Uiso 1 1 calc R . .
C19 C 0.5443(2) 0.1523(2) 0.4310(2) 0.0505(12) Uani 1 1 d . A .
H19A H 0.5122 0.1536 0.4407 0.061 Uiso 1 1 calc R . .
H19B H 0.5749 0.1875 0.4385 0.061 Uiso 1 1 calc R . .
C20 C 0.5430(2) 0.1404(2) 0.3682(2) 0.0505(12) Uani 1 1 d . . .
C21 C 0.5069(2) 0.0902(2) 0.3474(2) 0.0500(12) Uani 1 1 d . A .
C22 C 0.5051(2) 0.0785(2) 0.2891(2) 0.0555(13) Uani 1 1 d . . .
C23 C 0.5380(2) 0.1187(2) 0.2519(2) 0.0600(14) Uani 1 1 d . A .
H23 H 0.5369 0.1111 0.2122 0.072 Uiso 1 1 calc R . .
C24 C 0.5725(2) 0.1695(2) 0.2707(2) 0.0585(14) Uani 1 1 d . . .
C25 C 0.5749(2) 0.1791(2) 0.3294(2) 0.0535(12) Uani 1 1 d . A .
H25 H 0.5992 0.2133 0.3432 0.064 Uiso 1 1 calc R . .
C26 C 0.4671(3) 0.0239(2) 0.2684(3) 0.0714(16) Uani 1 1 d . A .
H26A H 0.4715 0.0217 0.2269 0.107 Uiso 1 1 calc R . .
H26B H 0.4310 0.0158 0.2764 0.107 Uiso 1 1 calc R . .
H26C H 0.4740 -0.0015 0.2883 0.107 Uiso 1 1 calc R . .
C27 C 0.6048(3) 0.2135(3) 0.2293(3) 0.0743(18) Uani 1 1 d . A .
H27A H 0.6161 0.1999 0.1973 0.111 Uiso 1 1 calc R . .
H27B H 0.6358 0.2411 0.2491 0.111 Uiso 1 1 calc R . .
H27C H 0.5836 0.2282 0.2146 0.111 Uiso 1 1 calc R . .
C28 C 0.59562(18) 0.11002(19) 0.4558(2) 0.0468(11) Uani 1 1 d . A .
H28A H 0.6056 0.0977 0.4906 0.056 Uiso 1 1 calc R . .
H28B H 0.6247 0.1460 0.4475 0.056 Uiso 1 1 calc R . .
C29 C 0.59190(19) 0.07520(19) 0.4068(2) 0.0473(11) Uani 1 1 d . . .
C30 C 0.6257(2) 0.0939(2) 0.3608(2) 0.0530(12) Uani 1 1 d . A .
H30 H 0.6508 0.1304 0.3587 0.064 Uiso 1 1 calc R . .
C31 C 0.6241(2) 0.0610(2) 0.3176(2) 0.0583(13) Uani 1 1 d . . .
H31 H 0.6479 0.0748 0.2863 0.070 Uiso 1 1 calc R A .
C32 C 0.5879(2) 0.0079(2) 0.3199(2) 0.0573(13) Uani 1 1 d . A .
H32 H 0.5867 -0.0147 0.2901 0.069 Uiso 1 1 calc R . .
C33 C 0.5531(2) -0.0125(2) 0.3657(2) 0.0528(12) Uani 1 1 d . . .
H33 H 0.5282 -0.0491 0.3676 0.063 Uiso 1 1 calc R A .
C34 C 0.55537(19) 0.02139(19) 0.4086(2) 0.0459(11) Uani 1 1 d . A .
C35 C 0.5129(3) 0.1313(2) 0.7586(3) 0.0759(18) Uani 1 1 d . . .
C36 C 0.4701(3) 0.1290(3) 0.7302(3) 0.082(2) Uani 1 1 d . . .
H36 H 0.4695 0.1278 0.6895 0.099 Uiso 1 1 calc R . .
C37 C 0.4296(3) 0.1284(3) 0.7581(4) 0.090(2) Uani 1 1 d . . .
H37 H 0.4014 0.1274 0.7371 0.108 Uiso 1 1 calc R . .
C38 C 0.4294(3) 0.1292(3) 0.8180(4) 0.097(2) Uani 1 1 d . . .
H38 H 0.4008 0.1281 0.8384 0.117 Uiso 1 1 calc R . .
C39 C 0.4713(4) 0.1316(3) 0.8467(3) 0.095(2) Uani 1 1 d . . .
H39 H 0.4719 0.1327 0.8874 0.114 Uiso 1 1 calc R . .
C40 C 0.5122(4) 0.1325(3) 0.8178(3) 0.088(2) Uani 1 1 d . . .
H40 H 0.5406 0.1340 0.8388 0.106 Uiso 1 1 calc R . .
C41 C 0.5575(4) 0.1322(4) 0.7280(4) 0.110(3) Uani 1 1 d . . .
H41A H 0.5907 0.1616 0.7423 0.164 Uiso 1 1 calc R . .
H41B H 0.5544 0.1366 0.6868 0.164 Uiso 1 1 calc R . .
H41C H 0.5571 0.0991 0.7348 0.164 Uiso 1 1 calc R . .
C1' C 0.3487(8) -0.0519(8) 0.4169(13) 0.091(7) Uani 0.50 1 d P A 2
H1' H 0.3507 -0.0199 0.3994 0.109 Uiso 0.50 1 calc PR A 2
C2' C 0.3050(16) -0.072(3) 0.451(3) 0.26(4) Uani 0.50 1 d P A 2
H2'1 H 0.3112 -0.0471 0.4824 0.392 Uiso 0.50 1 calc PR A 2
H2'2 H 0.2975 -0.1057 0.4665 0.392 Uiso 0.50 1 calc PR A 2
H2'3 H 0.2750 -0.0762 0.4280 0.392 Uiso 0.50 1 calc PR A 2
C3' C 0.3578(9) -0.0789(9) 0.3669(11) 0.102(7) Uani 0.50 1 d P A 2
H3'1 H 0.3936 -0.0567 0.3522 0.153 Uiso 0.50 1 calc PR A 2
H3'2 H 0.3324 -0.0847 0.3364 0.153 Uiso 0.50 1 calc PR A 2
H3'3 H 0.3533 -0.1127 0.3794 0.153 Uiso 0.50 1 calc PR A 2
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'
O O 0.0106 0.0060 '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'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 Zr1 O3 93.12(15) . .
O1 Zr1 O2 100.15(15) . .
O3 Zr1 O2 107.79(14) . .
O1 Zr1 O4 105.44(14) . .
O3 Zr1 O4 91.20(13) . .
O2 Zr1 O4 147.14(13) . .
O1 Zr1 O4 95.08(14) . 10_656
O3 Zr1 O4 158.10(13) . 10_656
O2 Zr1 O4 90.71(13) . 10_656
O4 Zr1 O4 67.04(14) . 10_656
O1 Zr1 N1 169.59(15) . .
O3 Zr1 N1 77.92(14) . .
O2 Zr1 N1 77.93(13) . .
O4 Zr1 N1 80.29(12) . .
O4 Zr1 N1 95.18(12) 10_656 .
O1 Zr1 Zr1 102.23(11) . 10_656
O3 Zr1 Zr1 125.01(10) . 10_656
O2 Zr1 Zr1 120.46(10) . 10_656
O4 Zr1 Zr1 33.85(9) . 10_656
O4 Zr1 Zr1 33.19(8) 10_656 10_656
N1 Zr1 Zr1 87.38(9) . 10_656
C1 O1 Zr1 168.8(7) . .
C1' O1 Zr1 144.9(9) . .
C28 N1 C19 110.0(4) . .
C28 N1 C18 106.1(4) . .
C19 N1 C18 108.5(4) . .
C28 N1 Zr1 114.7(3) . .
C19 N1 Zr1 109.7(3) . .
C18 N1 Zr1 107.6(3) . .
O1 C1 C3 109.0(15) . .
O1 C1 C2 108.3(17) . .
C3 C1 C2 113(2) . .
O1 C1 H1 108.9 . .
C3 C1 H1 108.9 . .
C2 C1 H1 108.9 . .
C4 O2 Zr1 146.0(3) . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C21 O3 Zr1 144.3(3) . .
C1 C3 H3A 109.5 . .
C1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C1 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C34 O4 Zr1 118.9(3) . .
C34 O4 Zr1 123.7(3) . 10_656
Zr1 O4 Zr1 112.96(14) . 10_656
O2 C4 C9 117.2(4) . .
O2 C4 C5 121.8(4) . .
C9 C4 C5 121.0(5) . .
C6 C5 C4 116.3(5) . .
C6 C5 C10 122.3(5) . .
C4 C5 C10 121.5(5) . .
C7 C6 C5 124.8(5) . .
C7 C6 H6 117.6 . .
C5 C6 H6 117.6 . .
C8 C7 C6 116.7(5) . .
C8 C7 C14 121.0(5) . .
C6 C7 C14 122.3(5) . .
C7 C8 C9 122.8(5) . .
C7 C8 H8 118.6 . .
C9 C8 H8 118.6 . .
C8 C9 C4 118.4(5) . .
C8 C9 C18 119.1(5) . .
C4 C9 C18 122.3(4) . .
C12 C10 C5 109.7(5) . .
C12 C10 C11 109.9(5) . .
C5 C10 C11 110.5(5) . .
C12 C10 C13 107.9(5) . .
C5 C10 C13 111.2(5) . .
C11 C10 C13 107.6(5) . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C10 C13 H13A 109.5 . .
C10 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C10 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C16 C14 C17 110.4(7) . .
C16 C14 C15 109.5(7) . .
C17 C14 C15 106.2(7) . .
C16 C14 C7 108.6(5) . .
C17 C14 C7 111.3(5) . .
C15 C14 C7 110.8(5) . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C14 C16 H16A 109.5 . .
C14 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C14 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C14 C17 H17A 109.5 . .
C14 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C14 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C9 C18 N1 116.0(4) . .
C9 C18 H18A 108.3 . .
N1 C18 H18A 108.3 . .
C9 C18 H18B 108.3 . .
N1 C18 H18B 108.3 . .
H18A C18 H18B 107.4 . .
C20 C19 N1 114.6(4) . .
C20 C19 H19A 108.6 . .
N1 C19 H19A 108.6 . .
C20 C19 H19B 108.6 . .
N1 C19 H19B 108.6 . .
H19A C19 H19B 107.6 . .
C25 C20 C21 118.9(5) . .
C25 C20 C19 121.2(5) . .
C21 C20 C19 119.8(5) . .
O3 C21 C22 120.8(5) . .
O3 C21 C20 118.7(5) . .
C22 C21 C20 120.6(5) . .
C23 C22 C21 118.2(5) . .
C23 C22 C26 122.4(5) . .
C21 C22 C26 119.4(5) . .
C24 C23 C22 122.6(5) . .
C24 C23 H23 118.7 . .
C22 C23 H23 118.7 . .
C23 C24 C25 117.6(5) . .
C23 C24 C27 121.8(6) . .
C25 C24 C27 120.5(6) . .
C20 C25 C24 122.0(5) . .
C20 C25 H25 119.0 . .
C24 C25 H25 119.0 . .
C22 C26 H26A 109.5 . .
C22 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C22 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C24 C27 H27A 109.5 . .
C24 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C24 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
N1 C28 C29 117.5(4) . .
N1 C28 H28A 107.9 . .
C29 C28 H28A 107.9 . .
N1 C28 H28B 107.9 . .
C29 C28 H28B 107.9 . .
H28A C28 H28B 107.2 . .
C30 C29 C34 118.0(5) . .
C30 C29 C28 121.9(5) . .
C34 C29 C28 120.0(4) . .
C29 C30 C31 121.5(5) . .
C29 C30 H30 119.2 . .
C31 C30 H30 119.2 . .
C32 C31 C30 120.0(5) . .
C32 C31 H31 120.0 . .
C30 C31 H31 120.0 . .
C31 C32 C33 120.3(5) . .
C31 C32 H32 119.9 . .
C33 C32 H32 119.9 . .
C32 C33 C34 118.8(5) . .
C32 C33 H33 120.6 . .
C34 C33 H33 120.6 . .
C33 C34 O4 119.7(4) . .
C33 C34 C29 121.5(5) . .
O4 C34 C29 118.8(4) . .
C40 C35 C36 116.9(8) . .
C40 C35 C41 120.3(8) . .
C36 C35 C41 122.9(7) . .
C37 C36 C35 122.7(7) . .
C37 C36 H36 118.6 . .
C35 C36 H36 118.6 . .
C36 C37 C38 119.6(8) . .
C36 C37 H37 120.2 . .
C38 C37 H37 120.2 . .
C39 C38 C37 118.3(8) . .
C39 C38 H38 120.8 . .
C37 C38 H38 120.8 . .
C40 C39 C38 121.3(8) . .
C40 C39 H39 119.3 . .
C38 C39 H39 119.3 . .
C39 C40 C35 121.0(8) . .
C39 C40 H40 119.5 . .
C35 C40 H40 119.5 . .
C35 C41 H41A 109.5 . .
C35 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C35 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C2' C1' O1 110(3) . .
C2' C1' C3' 127(3) . .
O1 C1' C3' 105.9(17) . .
C2' C1' H1' 103.7 . .
O1 C1' H1' 103.7 . .
C3' C1' H1' 103.7 . .
C1' C2' H2'1 109.5 . .
C1' C2' H2'2 109.5 . .
H2'1 C2' H2'2 109.5 . .
C1' C2' H2'3 109.5 . .
H2'1 C2' H2'3 109.5 . .
H2'2 C2' H2'3 109.5 . .
C1' C3' H3'1 109.5 . .
C1' C3' H3'2 109.5 . .
H3'1 C3' H3'2 109.5 . .
C1' C3' H3'3 109.5 . .
H3'1 C3' H3'3 109.5 . .
H3'2 C3' H3'3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 O1 1.923(3) .
Zr1 O3 1.985(3) .
Zr1 O2 1.988(3) .
Zr1 O4 2.163(3) .
Zr1 O4 2.201(3) 10_656
Zr1 N1 2.447(4) .
O1 C1 1.439(16) .
O1 C1' 1.48(2) .
N1 C28 1.495(6) .
N1 C19 1.496(6) .
N1 C18 1.512(6) .
C1 C3 1.47(3) .
C1 C2 1.49(4) .
C1 H1 1.0000 .
O2 C4 1.367(6) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
O3 C21 1.359(6) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
O4 C34 1.393(6) .
O4 Zr1 2.201(3) 10_656
C4 C9 1.408(7) .
C4 C5 1.410(7) .
C5 C6 1.397(8) .
C5 C10 1.532(8) .
C6 C7 1.385(8) .
C6 H6 0.9500 .
C7 C8 1.374(8) .
C7 C14 1.545(8) .
C8 C9 1.397(7) .
C8 H8 0.9500 .
C9 C18 1.500(7) .
C10 C12 1.523(8) .
C10 C11 1.533(8) .
C10 C13 1.544(8) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C16 1.497(9) .
C14 C17 1.515(10) .
C14 C15 1.525(10) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.501(7) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C25 1.386(7) .
C20 C21 1.405(7) .
C21 C22 1.397(7) .
C22 C23 1.390(8) .
C22 C26 1.504(8) .
C23 C24 1.390(8) .
C23 H23 0.9500 .
C24 C25 1.390(8) .
C24 C27 1.509(8) .
C25 H25 0.9500 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 C29 1.501(7) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.375(7) .
C29 C34 1.398(7) .
C30 C31 1.381(8) .
C30 H30 0.9500 .
C31 C32 1.380(8) .
C31 H31 0.9500 .
C32 C33 1.388(8) .
C32 H32 0.9500 .
C33 C34 1.390(7) .
C33 H33 0.9500 .
C35 C40 1.381(10) .
C35 C36 1.390(10) .
C35 C41 1.481(11) .
C36 C37 1.348(11) .
C36 H36 0.9500 .
C37 C38 1.396(11) .
C37 H37 0.9500 .
C38 C39 1.371(12) .
C38 H38 0.9500 .
C39 C40 1.365(11) .
C39 H39 0.9500 .
C40 H40 0.9500 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C1' C2' 1.36(5) .
C1' C3' 1.51(4) .
C1' H1' 1.0000 .
C2' H2'1 0.9800 .
C2' H2'2 0.9800 .
C2' H2'3 0.9800 .
C3' H3'1 0.9800 .
C3' H3'2 0.9800 .
C3' H3'3 0.9800 .
