#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:19:42 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179241 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/61/4316194.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_4316194
loop_
_publ_author_name
'Emma L. Whitelaw'
'Matthew D. Jones'
'Mary F. Mahon'
_publ_contact_author
;       Matthew D Jones
        University of Bath
        Department of Chemistry
        Bath, BA2 7AY
        United Kingdom
;
_publ_contact_author_email       mj205@bath.ac.uk
_publ_contact_author_fax         '# 44 1225 82 6231'
_publ_contact_author_phone       '# 44 1225 38 4908'
_publ_section_title
;
 Group 4 Salalen Complexes and Their Application for the Ring-Opening
 Polymerization of rac-Lactide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7176
_journal_page_last               7181
_journal_paper_doi               10.1021/ic1010488
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C39 H64 N2 O4 Zr'
_chemical_formula_weight         716.14
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 114.0370(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.6670(2)
_cell_length_b                   21.1850(4)
_cell_length_c                   14.0480(3)
_cell_measurement_reflns_used    58540
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.51
_cell_volume                     3986.48(13)
_computing_cell_refinement       'HKL Scalepack (Otwinski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo & Scalepack (Otwinski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0638
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            84036
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    0.314
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         9117
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0375P)²+2.0165P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0829
_reflns_number_gt                7530
_reflns_number_total             9117
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1010488_si_002_3.cif
_cod_data_source_block           Zr(1)(OiPr)2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4316194
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 -0.175899(11) 0.152787(7) 0.306421(12) 0.01726(6) Uani 1 1 d . . .
O1 O -0.17144(9) 0.24003(5) 0.25820(10) 0.0251(3) Uani 1 1 d . . .
N1 N -0.16572(10) 0.05841(7) 0.39654(10) 0.0203(3) Uani 1 1 d . . .
C1 C -0.21186(15) 0.29887(9) 0.26659(16) 0.0322(4) Uani 1 1 d . . .
H1 H -0.2334 0.2965 0.3255 0.039 Uiso 1 1 calc R . .
O2 O -0.28445(9) 0.17195(6) 0.34886(9) 0.0247(3) Uani 1 1 d . . .
N2 N -0.05703(10) 0.16783(6) 0.48599(11) 0.0198(3) Uani 1 1 d . . .
C2 C -0.30157(19) 0.31423(14) 0.1690(2) 0.0579(7) Uani 1 1 d . . .
H2A H -0.2811 0.3204 0.1114 0.087 Uiso 1 1 calc R . .
H2B H -0.3328 0.3530 0.1796 0.087 Uiso 1 1 calc R . .
H2C H -0.3496 0.2794 0.1523 0.087 Uiso 1 1 calc R . .
O3 O -0.25322(8) 0.09293(5) 0.18849(9) 0.0209(2) Uani 1 1 d . . .
C3 C -0.1312(2) 0.34928(10) 0.2927(2) 0.0525(6) Uani 1 1 d . . .
H3A H -0.0757 0.3388 0.3589 0.079 Uiso 1 1 calc R . .
H3B H -0.1591 0.3904 0.2988 0.079 Uiso 1 1 calc R . .
H3C H -0.1071 0.3511 0.2372 0.079 Uiso 1 1 calc R . .
O4 O -0.04352(8) 0.12843(6) 0.29882(9) 0.0220(2) Uani 1 1 d . . .
C4 C -0.37487(13) 0.16615(9) 0.36056(15) 0.0277(4) Uani 1 1 d . . .
H4 H -0.3617 0.1417 0.4257 0.033 Uiso 1 1 calc R . .
C5 C -0.44873(16) 0.12944(14) 0.26937(18) 0.0538(7) Uani 1 1 d . . .
H5A H -0.4649 0.1536 0.2050 0.081 Uiso 1 1 calc R . .
H5B H -0.5097 0.1221 0.2803 0.081 Uiso 1 1 calc R . .
H5C H -0.4194 0.0888 0.2637 0.081 Uiso 1 1 calc R . .
C6 C -0.41201(19) 0.23090(11) 0.3726(2) 0.0540(7) Uani 1 1 d . . .
H6A H -0.3612 0.2523 0.4326 0.081 Uiso 1 1 calc R . .
H6B H -0.4736 0.2268 0.3834 0.081 Uiso 1 1 calc R . .
H6C H -0.4253 0.2557 0.3094 0.081 Uiso 1 1 calc R . .
C7 C -0.25980(11) 0.03150(8) 0.16673(13) 0.0189(3) Uani 1 1 d . . .
C8 C -0.30247(12) 0.00993(8) 0.06209(13) 0.0206(3) Uani 1 1 d . . .
C9 C -0.29922(12) -0.05439(8) 0.04486(13) 0.0227(3) Uani 1 1 d . . .
H9 H -0.3265 -0.0687 -0.0253 0.027 Uiso 1 1 calc R . .
C10 C -0.25859(13) -0.09989(8) 0.12369(14) 0.0239(4) Uani 1 1 d . A .
C11 C -0.22435(12) -0.07813(8) 0.22473(13) 0.0232(4) Uani 1 1 d . . .
H11 H -0.2002 -0.1077 0.2803 0.028 Uiso 1 1 calc R . .
C12 C -0.22401(12) -0.01360(8) 0.24821(13) 0.0204(3) Uani 1 1 d . . .
C13 C -0.34884(13) 0.05656(8) -0.02913(13) 0.0240(4) Uani 1 1 d . . .
C14 C -0.39541(17) 0.02233(10) -0.13429(14) 0.0383(5) Uani 1 1 d . . .
H14A H -0.4251 0.0534 -0.1902 0.057 Uiso 1 1 calc R . .
H14B H -0.4473 -0.0067 -0.1339 0.057 Uiso 1 1 calc R . .
H14C H -0.3436 -0.0015 -0.1459 0.057 Uiso 1 1 calc R . .
C15 C -0.43235(14) 0.09499(9) -0.01669(15) 0.0306(4) Uani 1 1 d . . .
H15A H -0.4045 0.1190 0.0485 0.046 Uiso 1 1 calc R . .
H15B H -0.4841 0.0663 -0.0151 0.046 Uiso 1 1 calc R . .
H15C H -0.4616 0.1242 -0.0755 0.046 Uiso 1 1 calc R . .
C16 C -0.26754(15) 0.10101(10) -0.03302(16) 0.0338(4) Uani 1 1 d . . .
H16A H -0.2968 0.1297 -0.0925 0.051 Uiso 1 1 calc R . .
H16B H -0.2147 0.0761 -0.0407 0.051 Uiso 1 1 calc R . .
H16C H -0.2393 0.1256 0.0316 0.051 Uiso 1 1 calc R . .
C17 C -0.25297(14) -0.16938(9) 0.09658(16) 0.0306(4) Uani 1 1 d . . .
C18 C -0.2011(3) -0.17335(16) 0.0178(4) 0.0580(10) Uani 0.70 1 d P A 1
H18D H -0.1953 -0.2177 0.0011 0.087 Uiso 0.70 1 calc PR A 1
H18E H -0.1345 -0.1544 0.0497 0.087 Uiso 0.70 1 calc PR A 1
H18F H -0.2415 -0.1505 -0.0462 0.087 Uiso 0.70 1 calc PR A 1
C19 C -0.1964(4) -0.21029(16) 0.1866(3) 0.0649(13) Uani 0.70 1 d P A 1
H19D H -0.2290 -0.2104 0.2351 0.097 Uiso 0.70 1 calc PR A 1
H19E H -0.1281 -0.1942 0.2221 0.097 Uiso 0.70 1 calc PR A 1
H19F H -0.1944 -0.2534 0.1621 0.097 Uiso 0.70 1 calc PR A 1
C20 C -0.3583(3) -0.19505(17) 0.0376(4) 0.0599(11) Uani 0.70 1 d P A 1
H20D H -0.3939 -0.1686 -0.0237 0.090 Uiso 0.70 1 calc PR A 1
H20E H -0.3940 -0.1946 0.0833 0.090 Uiso 0.70 1 calc PR A 1
H20F H -0.3546 -0.2384 0.0152 0.090 Uiso 0.70 1 calc PR A 1
C21 C -0.18585(12) 0.00275(8) 0.35793(13) 0.0215(3) Uani 1 1 d . . .
H21 H -0.1747 -0.0311 0.4057 0.026 Uiso 1 1 calc R . .
C22 C -0.13012(13) 0.06646(8) 0.50980(13) 0.0237(4) Uani 1 1 d . . .
H22A H -0.1144 0.0249 0.5451 0.028 Uiso 1 1 calc R . .
H22B H -0.1819 0.0873 0.5271 0.028 Uiso 1 1 calc R . .
C23 C -0.03684(12) 0.10718(8) 0.54466(13) 0.0226(3) Uani 1 1 d . . .
H23A H -0.0130 0.1161 0.6201 0.027 Uiso 1 1 calc R . .
H23B H 0.0165 0.0839 0.5333 0.027 Uiso 1 1 calc R . .
C24 C -0.09809(13) 0.21493(9) 0.53670(14) 0.0264(4) Uani 1 1 d . . .
H24A H -0.1601 0.1986 0.5381 0.040 Uiso 1 1 calc R . .
H24B H -0.1119 0.2545 0.4972 0.040 Uiso 1 1 calc R . .
H24C H -0.0494 0.2227 0.6081 0.040 Uiso 1 1 calc R . .
C25 C 0.03816(12) 0.19490(8) 0.48744(13) 0.0223(3) Uani 1 1 d . . .
H25A H 0.0803 0.2083 0.5596 0.027 Uiso 1 1 calc R . .
H25B H 0.0214 0.2333 0.4434 0.027 Uiso 1 1 calc R . .
C26 C 0.09964(12) 0.15207(8) 0.45073(13) 0.0208(3) Uani 1 1 d . . .
C27 C 0.05532(12) 0.12363(8) 0.35215(13) 0.0202(3) Uani 1 1 d . . .
C28 C 0.11610(12) 0.09112(8) 0.31110(13) 0.0223(3) Uani 1 1 d . . .
C29 C 0.21748(13) 0.08543(8) 0.37567(14) 0.0254(4) Uani 1 1 d . . .
H29 H 0.2584 0.0627 0.3497 0.030 Uiso 1 1 calc R . .
C30 C 0.26281(12) 0.11088(8) 0.47569(14) 0.0247(4) Uani 1 1 d . . .
C31 C 0.20211(12) 0.14534(8) 0.51117(13) 0.0227(4) Uani 1 1 d . . .
H31 H 0.2308 0.1647 0.5779 0.027 Uiso 1 1 calc R . .
C32 C 0.07212(13) 0.06568(9) 0.19898(14) 0.0271(4) Uani 1 1 d . . .
C33 C -0.00431(15) 0.01335(10) 0.18715(16) 0.0345(4) Uani 1 1 d . . .
H33A H -0.0578 0.0302 0.2046 0.052 Uiso 1 1 calc R . .
H33B H 0.0288 -0.0216 0.2343 0.052 Uiso 1 1 calc R . .
H33C H -0.0326 -0.0019 0.1151 0.052 Uiso 1 1 calc R . .
C34 C 0.02256(16) 0.12006(10) 0.12283(15) 0.0363(5) Uani 1 1 d . . .
H34A H -0.0034 0.1042 0.0511 0.054 Uiso 1 1 calc R . .
H34B H 0.0719 0.1532 0.1316 0.054 Uiso 1 1 calc R . .
H34C H -0.0325 0.1374 0.1372 0.054 Uiso 1 1 calc R . .
C35 C 0.15411(15) 0.03786(10) 0.16927(16) 0.0348(4) Uani 1 1 d . . .
H35A H 0.1876 0.0031 0.2168 0.052 Uiso 1 1 calc R . .
H35B H 0.2029 0.0708 0.1746 0.052 Uiso 1 1 calc R . .
H35C H 0.1239 0.0220 0.0976 0.052 Uiso 1 1 calc R . .
C36 C 0.37488(13) 0.10007(9) 0.54080(15) 0.0307(4) Uani 1 1 d . . .
C37 C 0.39416(15) 0.02931(10) 0.56536(19) 0.0440(5) Uani 1 1 d . . .
H37A H 0.3598 0.0156 0.6088 0.066 Uiso 1 1 calc R . .
H37B H 0.4660 0.0220 0.6028 0.066 Uiso 1 1 calc R . .
H37C H 0.3689 0.0052 0.5002 0.066 Uiso 1 1 calc R . .
C38 C 0.43470(15) 0.12083(12) 0.47792(18) 0.0449(6) Uani 1 1 d . . .
H38A H 0.4131 0.0962 0.4134 0.067 Uiso 1 1 calc R . .
H38B H 0.5060 0.1137 0.5195 0.067 Uiso 1 1 calc R . .
H38C H 0.4230 0.1658 0.4609 0.067 Uiso 1 1 calc R . .
C39 C 0.41285(15) 0.13672(11) 0.64308(17) 0.0403(5) Uani 1 1 d . . .
H39A H 0.3983 0.1817 0.6285 0.060 Uiso 1 1 calc R . .
H39B H 0.4851 0.1307 0.6800 0.060 Uiso 1 1 calc R . .
H39C H 0.3795 0.1213 0.6865 0.060 Uiso 1 1 calc R . .
C18A C -0.3072(11) -0.1864(4) -0.0080(7) 0.081(4) Uani 0.30 1 d P A 2
H18A H -0.3049 -0.2324 -0.0150 0.122 Uiso 0.30 1 calc PR A 2
H18B H -0.2779 -0.1660 -0.0515 0.122 Uiso 0.30 1 calc PR A 2
H18C H -0.3768 -0.1728 -0.0304 0.122 Uiso 0.30 1 calc PR A 2
C19A C -0.1429(7) -0.1868(4) 0.1422(10) 0.068(3) Uani 0.30 1 d P A 2
H19A H -0.1360 -0.2325 0.1365 0.102 Uiso 0.30 1 calc PR A 2
H19B H -0.1121 -0.1744 0.2157 0.102 Uiso 0.30 1 calc PR A 2
H19C H -0.1097 -0.1648 0.1038 0.102 Uiso 0.30 1 calc PR A 2
C20A C -0.2972(9) -0.2104(3) 0.1675(9) 0.064(3) Uani 0.30 1 d P A 2
H20A H -0.3672 -0.1988 0.1487 0.095 Uiso 0.30 1 calc PR A 2
H20B H -0.2582 -0.2012 0.2415 0.095 Uiso 0.30 1 calc PR A 2
H20C H -0.2928 -0.2555 0.1548 0.095 Uiso 0.30 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
_geom_angle_publ_flag
O2 Zr1 O1 93.15(5) . . ?
O2 Zr1 O3 97.19(5) . . ?
O1 Zr1 O3 112.96(5) . . ?
O2 Zr1 O4 166.41(5) . . ?
O1 Zr1 O4 93.05(5) . . ?
O3 Zr1 O4 91.51(5) . . ?
O2 Zr1 N1 83.85(5) . . ?
O1 Zr1 N1 168.59(5) . . ?
O3 Zr1 N1 78.39(5) . . ?
O4 Zr1 N1 87.71(5) . . ?
O2 Zr1 N2 89.16(5) . . ?
O1 Zr1 N2 97.06(5) . . ?
O3 Zr1 N2 148.79(5) . . ?
O4 Zr1 N2 78.08(5) . . ?
N1 Zr1 N2 71.94(5) . . ?
C1 O1 Zr1 136.53(11) . . ?
C21 N1 C22 118.98(14) . . ?
C21 N1 Zr1 127.22(11) . . ?
C22 N1 Zr1 113.79(10) . . ?
O1 C1 C2 111.04(18) . . ?
O1 C1 C3 109.22(17) . . ?
C2 C1 C3 112.0(2) . . ?
O1 C1 H1 108.2 . . ?
C2 C1 H1 108.2 . . ?
C3 C1 H1 108.2 . . ?
C4 O2 Zr1 160.12(11) . . ?
C24 N2 C23 109.97(13) . . ?
C24 N2 C25 107.02(13) . . ?
C23 N2 C25 110.35(13) . . ?
C24 N2 Zr1 108.97(10) . . ?
C23 N2 Zr1 110.95(10) . . ?
C25 N2 Zr1 109.49(10) . . ?
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 . . ?
C7 O3 Zr1 139.76(10) . . ?
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 . . ?
C27 O4 Zr1 145.30(11) . . ?
O2 C4 C6 109.49(16) . . ?
O2 C4 C5 109.27(16) . . ?
C6 C4 C5 113.3(2) . . ?
O2 C4 H4 108.2 . . ?
C6 C4 H4 108.2 . . ?
C5 C4 H4 108.2 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O3 C7 C12 120.34(14) . . ?
O3 C7 C8 120.86(14) . . ?
C12 C7 C8 118.80(15) . . ?
C9 C8 C7 117.71(15) . . ?
C9 C8 C13 121.30(15) . . ?
C7 C8 C13 120.98(15) . . ?
C8 C9 C10 124.73(16) . . ?
C8 C9 H9 117.6 . . ?
C10 C9 H9 117.6 . . ?
C11 C10 C9 116.25(15) . . ?
C11 C10 C17 122.94(16) . . ?
C9 C10 C17 120.80(16) . . ?
C10 C11 C12 122.13(16) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
C11 C12 C7 120.08(15) . . ?
C11 C12 C21 116.37(15) . . ?
C7 C12 C21 123.55(15) . . ?
C14 C13 C16 107.63(16) . . ?
C14 C13 C15 107.26(15) . . ?
C16 C13 C15 110.16(15) . . ?
C14 C13 C8 111.76(15) . . ?
C16 C13 C8 109.66(14) . . ?
C15 C13 C8 110.31(14) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18A C17 C19 128.8(4) . . ?
C18A C17 C19A 115.5(7) . . ?
C19 C17 C19A 50.7(5) . . ?
C18A C17 C20 47.3(6) . . ?
C19 C17 C20 110.3(3) . . ?
C19A C17 C20 144.0(4) . . ?
C18A C17 C10 116.3(4) . . ?
C19 C17 C10 114.81(19) . . ?
C19A C17 C10 106.5(3) . . ?
C20 C17 C10 109.44(19) . . ?
C18A C17 C18 58.8(7) . . ?
C19 C17 C18 107.8(3) . . ?
C19A C17 C18 63.3(5) . . ?
C20 C17 C18 105.7(3) . . ?
C10 C17 C18 108.39(19) . . ?
C18A C17 C20A 107.7(7) . . ?
C19 C17 C20A 52.7(4) . . ?
C19A C17 C20A 103.3(7) . . ?
C20 C17 C20A 65.0(5) . . ?
C10 C17 C20A 106.4(3) . . ?
C18 C17 C20A 145.0(3) . . ?
C17 C18 H18D 109.5 . . ?
C17 C18 H18E 109.5 . . ?
C17 C18 H18F 109.5 . . ?
C17 C19 H19D 109.5 . . ?
C17 C19 H19E 109.5 . . ?
C17 C19 H19F 109.5 . . ?
C17 C20 H20D 109.5 . . ?
C17 C20 H20E 109.5 . . ?
C17 C20 H20F 109.5 . . ?
N1 C21 C12 126.29(15) . . ?
N1 C21 H21 116.9 . . ?
C12 C21 H21 116.9 . . ?
N1 C22 C23 106.93(13) . . ?
N1 C22 H22A 110.3 . . ?
C23 C22 H22A 110.3 . . ?
N1 C22 H22B 110.3 . . ?
C23 C22 H22B 110.3 . . ?
H22A C22 H22B 108.6 . . ?
N2 C23 C22 111.18(13) . . ?
N2 C23 H23A 109.4 . . ?
C22 C23 H23A 109.4 . . ?
N2 C23 H23B 109.4 . . ?
C22 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
N2 C24 H24A 109.5 . . ?
N2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C25 C26 116.55(13) . . ?
N2 C25 H25A 108.2 . . ?
C26 C25 H25A 108.2 . . ?
N2 C25 H25B 108.2 . . ?
C26 C25 H25B 108.2 . . ?
H25A C25 H25B 107.3 . . ?
C31 C26 C27 120.40(16) . . ?
C31 C26 C25 119.79(15) . . ?
C27 C26 C25 119.59(15) . . ?
O4 C27 C26 118.75(15) . . ?
O4 C27 C28 121.69(15) . . ?
C26 C27 C28 119.56(15) . . ?
C29 C28 C27 117.14(16) . . ?
C29 C28 C32 121.81(15) . . ?
C27 C28 C32 121.01(15) . . ?
C30 C29 C28 124.44(16) . . ?
C30 C29 H29 117.8 . . ?
C28 C29 H29 117.8 . . ?
C31 C30 C29 116.85(15) . . ?
C31 C30 C36 123.36(17) . . ?
C29 C30 C36 119.79(16) . . ?
C30 C31 C26 121.44(16) . . ?
C30 C31 H31 119.3 . . ?
C26 C31 H31 119.3 . . ?
C28 C32 C33 110.31(15) . . ?
C28 C32 C34 109.41(15) . . ?
C33 C32 C34 110.35(16) . . ?
C28 C32 C35 111.32(15) . . ?
C33 C32 C35 108.06(16) . . ?
C34 C32 C35 107.33(15) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C39 C36 C30 112.10(16) . . ?
C39 C36 C37 108.76(17) . . ?
C30 C36 C37 109.42(16) . . ?
C39 C36 C38 108.67(17) . . ?
C30 C36 C38 109.68(15) . . ?
C37 C36 C38 108.12(18) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C17 C18A H18A 109.5 . . ?
C17 C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C17 C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C17 C19A H19A 109.5 . . ?
C17 C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C17 C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C17 C20A H20A 109.5 . . ?
C17 C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C17 C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
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 O2 1.9567(12) . ?
Zr1 O1 1.9788(12) . ?
Zr1 O3 2.0268(11) . ?
Zr1 O4 2.0534(11) . ?
Zr1 N1 2.3385(14) . ?
Zr1 N2 2.4335(14) . ?
O1 C1 1.406(2) . ?
N1 C21 1.281(2) . ?
N1 C22 1.469(2) . ?
C1 C2 1.499(3) . ?
C1 C3 1.523(3) . ?
C1 H1 1.0000 . ?
O2 C4 1.407(2) . ?
N2 C24 1.488(2) . ?
N2 C23 1.490(2) . ?
N2 C25 1.502(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
O3 C7 1.331(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
O4 C27 1.3372(19) . ?
C4 C6 1.511(3) . ?
C4 C5 1.513(3) . ?
C4 H4 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C12 1.417(2) . ?
C7 C8 1.418(2) . ?
C8 C9 1.388(2) . ?
C8 C13 1.540(2) . ?
C9 C10 1.405(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.378(2) . ?
C10 C17 1.531(2) . ?
C11 C12 1.406(2) . ?
C11 H11 0.9500 . ?
C12 C21 1.451(2) . ?
C13 C14 1.534(2) . ?
C13 C16 1.538(3) . ?
C13 C15 1.539(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18A 1.403(8) . ?
C17 C19 1.478(4) . ?
C17 C19A 1.520(9) . ?
C17 C20 1.525(4) . ?
C17 C18 1.580(4) . ?
C17 C20A 1.642(9) . ?
C18 H18D 0.9800 . ?
C18 H18E 0.9800 . ?
C18 H18F 0.9800 . ?
C19 H19D 0.9800 . ?
C19 H19E 0.9800 . ?
C19 H19F 0.9800 . ?
C20 H20D 0.9800 . ?
C20 H20E 0.9800 . ?
C20 H20F 0.9800 . ?
C21 H21 0.9500 . ?
C22 C23 1.520(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.510(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C31 1.400(2) . ?
C26 C27 1.404(2) . ?
C27 C28 1.422(2) . ?
C28 C29 1.396(2) . ?
C28 C32 1.536(2) . ?
C29 C30 1.395(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.391(2) . ?
C30 C36 1.538(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.537(3) . ?
C32 C34 1.538(3) . ?
C32 C35 1.542(2) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C39 1.525(3) . ?
C36 C37 1.538(3) . ?
C36 C38 1.541(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
