#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/35/4083567.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_4083567
loop_
_publ_author_name
'Kulkarni, Naveen V.'
'Elkin, Tatyana'
'Tumaniskii, Boris'
'Botoshansky, Mark'
'Shimon, Linda J. W.'
'Eisen, Moris S.'
_publ_section_title
;
 Asymmetric Bis(formamidinate) Group 4 Complexes: Synthesis, Structure and
 Their Reactivity in the Polymerization of α-Olefins.
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              3119
_journal_paper_doi               10.1021/om500345r
_journal_volume                  33
_journal_year                    2014
_chemical_formula_sum            'C45.5 H69.5 Cl2 N4 O Zr'
_chemical_formula_weight         850.67
_chemical_name_common            'Moris-324 (Naveen)'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 118.00(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.244(6)
_cell_length_b                   13.876(3)
_cell_length_c                   25.219(6)
_cell_measurement_reflns_used    29234
_cell_measurement_temperature    240(2)
_cell_volume                     9345(4)
_computing_cell_refinement       'DENZO HKL2000 (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius, 2006)'
_computing_data_reduction        'DENZO HKL2000 (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      240(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ scan'
_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  0.0675
_diffrn_reflns_av_sigmaI/netI    0.0762
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            27671
_diffrn_reflns_theta_full        24.87
_diffrn_reflns_theta_max         24.87
_diffrn_reflns_theta_min         1.65
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.386
_exptl_absorpt_correction_T_max  0.9552
_exptl_absorpt_correction_T_min  0.8737
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3620
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.069
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         8096
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0593
_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)+(0.1170P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1759
_refine_ls_wR_factor_ref         0.1938
_reflns_number_gt                5095
_reflns_number_total             8096
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500345r_si_002.cif
_cod_data_source_block           Moris-324
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4083562--4083570.cif.
;
_cod_original_cell_volume        9345(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C45.50 H69.50 Cl2 N4 O Zr'
_cod_database_code               4083567
loop_
_symmetry_equiv_pos_as_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'
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
Zr1 Zr 0.164083(17) 0.74141(3) 0.11935(2) 0.03503(18) Uani 1 1 d .
Cl1 Cl 0.17798(5) 0.87266(9) 0.19067(6) 0.0505(3) Uani 1 1 d .
Cl2 Cl 0.15742(5) 0.62331(9) 0.04247(5) 0.0486(3) Uani 1 1 d .
O1 O 0.21343(12) 0.8329(2) 0.09232(14) 0.0446(8) Uani 1 1 d .
N1 N 0.17394(14) 0.6305(3) 0.19002(16) 0.0364(9) Uani 1 1 d .
N2 N 0.23989(14) 0.6746(3) 0.17766(17) 0.0381(9) Uani 1 1 d .
N3 N 0.10372(14) 0.8290(3) 0.04101(17) 0.0402(9) Uani 1 1 d .
N4 N 0.08428(15) 0.7249(3) 0.09462(18) 0.0437(10) Uani 1 1 d .
C1 C 0.22098(18) 0.6155(3) 0.2029(2) 0.0421(12) Uani 1 1 d .
H1 H 0.2399 0.5663 0.2286 0.051 Uiso 1 1 d R
C2 C 0.15026(17) 0.5663(3) 0.2128(2) 0.0392(11) Uani 1 1 d .
C3 C 0.13828(19) 0.5986(4) 0.2570(2) 0.0462(12) Uani 1 1 d .
C4 C 0.1140(2) 0.5357(4) 0.2776(2) 0.0560(14) Uani 1 1 d .
H4 H 0.1054 0.5562 0.3067 0.067 Uiso 1 1 d R
C5 C 0.1018(2) 0.4442(4) 0.2549(3) 0.0626(16) Uani 1 1 d .
H5 H 0.0855 0.4030 0.2692 0.075 Uiso 1 1 d R
C6 C 0.1140(2) 0.4128(4) 0.2127(3) 0.0558(14) Uani 1 1 d .
H6 H 0.1058 0.3502 0.1981 0.067 Uiso 1 1 d R
C7 C 0.13892(17) 0.4720(3) 0.1901(2) 0.0426(12) Uani 1 1 d .
C8 C 0.1518(2) 0.7009(4) 0.2813(3) 0.0593(15) Uani 1 1 d .
H8 H 0.1485 0.7426 0.2483 0.071 Uiso 1 1 d R
C9 C 0.1191(3) 0.7402(4) 0.3068(3) 0.080(2) Uani 1 1 d .
H9A H 0.1301 0.8043 0.3214 0.096 Uiso 1 1 d R
H9B H 0.1214 0.7004 0.3391 0.096 Uiso 1 1 d R
H9C H 0.0850 0.7421 0.2756 0.096 Uiso 1 1 d R
C10 C 0.2061(3) 0.7037(5) 0.3302(3) 0.089(2) Uani 1 1 d .
H10A H 0.2146 0.7683 0.3453 0.106 Uiso 1 1 d R
H10B H 0.2272 0.6838 0.3133 0.106 Uiso 1 1 d R
H10C H 0.2108 0.6612 0.3624 0.106 Uiso 1 1 d R
C11 C 0.1505(2) 0.4350(3) 0.1410(2) 0.0488(13) Uani 1 1 d .
H11 H 0.1596 0.4908 0.1244 0.059 Uiso 1 1 d R
C12 C 0.1058(2) 0.3876(5) 0.0900(3) 0.083(2) Uani 1 1 d .
H12A H 0.1147 0.3662 0.0601 0.100 Uiso 1 1 d R
H12B H 0.0788 0.4331 0.0725 0.100 Uiso 1 1 d R
H12C H 0.0953 0.3333 0.1050 0.100 Uiso 1 1 d R
C13 C 0.1945(2) 0.3663(4) 0.1641(3) 0.0719(17) Uani 1 1 d .
H13A H 0.2008 0.3458 0.1320 0.086 Uiso 1 1 d R
H13B H 0.1870 0.3112 0.1815 0.086 Uiso 1 1 d R
H13C H 0.2236 0.3984 0.1942 0.086 Uiso 1 1 d R
C14 C 0.28899(18) 0.6543(4) 0.1813(2) 0.0478(13) Uani 1 1 d .
H14 H 0.2963 0.7070 0.1607 0.057 Uiso 1 1 d R
C15 C 0.2891(2) 0.5607(5) 0.1496(3) 0.0780(19) Uani 1 1 d .
H15A H 0.2820 0.5068 0.1690 0.094 Uiso 1 1 d R
H15B H 0.2630 0.5631 0.1082 0.094 Uiso 1 1 d R
C16 C 0.3402(2) 0.5466(6) 0.1506(3) 0.089(2) Uani 1 1 d .
H16A H 0.3399 0.4857 0.1316 0.107 Uiso 1 1 d R
H16B H 0.3458 0.5975 0.1282 0.107 Uiso 1 1 d R
C17 C 0.3818(2) 0.5457(5) 0.2137(3) 0.0685(17) Uani 1 1 d .
H17A H 0.3785 0.4901 0.2348 0.082 Uiso 1 1 d R
H17B H 0.4136 0.5404 0.2130 0.082 Uiso 1 1 d R
C18 C 0.3816(2) 0.6350(5) 0.2456(3) 0.0765(19) Uani 1 1 d .
H18A H 0.3895 0.6898 0.2278 0.092 Uiso 1 1 d R
H18B H 0.4073 0.6302 0.2872 0.092 Uiso 1 1 d R
C19 C 0.3302(2) 0.6505(5) 0.2440(3) 0.0705(18) Uani 1 1 d .
H19A H 0.3241 0.5988 0.2656 0.085 Uiso 1 1 d R
H19B H 0.3310 0.7105 0.2640 0.085 Uiso 1 1 d R
C20 C 0.06872(19) 0.7869(3) 0.0500(2) 0.0426(12) Uani 1 1 d .
H20 H 0.0349 0.8005 0.0261 0.051 Uiso 1 1 d R
C21 C 0.08892(18) 0.8921(3) -0.0094(2) 0.0418(12) Uani 1 1 d .
C22 C 0.06679(19) 0.8542(4) -0.0683(2) 0.0471(12) Uani 1 1 d .
C23 C 0.0535(2) 0.9178(4) -0.1151(3) 0.0620(16) Uani 1 1 d .
H23 H 0.0388 0.8941 -0.1542 0.074 Uiso 1 1 d R
C24 C 0.0615(3) 1.0165(4) -0.1067(3) 0.0719(18) Uani 1 1 d .
H24 H 0.0524 1.0578 -0.1393 0.086 Uiso 1 1 d R
C25 C 0.0827(2) 1.0523(4) -0.0486(3) 0.0629(16) Uani 1 1 d .
H25 H 0.0877 1.1184 -0.0426 0.075 Uiso 1 1 d R
C26 C 0.0967(2) 0.9909(4) 0.0001(2) 0.0507(13) Uani 1 1 d .
C27 C 0.0581(2) 0.7476(4) -0.0808(2) 0.0515(13) Uani 1 1 d .
H27 H 0.0715 0.7140 -0.0421 0.062 Uiso 1 1 d R
C28 C 0.0843(3) 0.7083(5) -0.1155(3) 0.0797(19) Uani 1 1 d .
H28A H 0.0779 0.6403 -0.1217 0.096 Uiso 1 1 d R
H28B H 0.1196 0.7191 -0.0926 0.096 Uiso 1 1 d R
H28C H 0.0718 0.7400 -0.1536 0.096 Uiso 1 1 d R
C29 C 0.0018(2) 0.7258(5) -0.1155(3) 0.085(2) Uani 1 1 d .
H29A H -0.0034 0.6578 -0.1229 0.102 Uiso 1 1 d R
H29B H -0.0125 0.7597 -0.1531 0.102 Uiso 1 1 d R
H29C H -0.0138 0.7469 -0.0921 0.102 Uiso 1 1 d R
C30 C 0.1166(2) 1.0322(4) 0.0631(3) 0.0657(17) Uani 1 1 d .
H30 H 0.1359 0.9813 0.0914 0.079 Uiso 1 1 d R
C31 C 0.1503(3) 1.1192(4) 0.0754(3) 0.102(3) Uani 1 1 d .
H31A H 0.1619 1.1411 0.1159 0.122 Uiso 1 1 d R
H31B H 0.1324 1.1703 0.0480 0.122 Uiso 1 1 d R
H31C H 0.1784 1.1006 0.0698 0.122 Uiso 1 1 d R
C32 C 0.0738(3) 1.0590(6) 0.0755(3) 0.115(3) Uani 1 1 d .
H32A H 0.0867 1.0836 0.1156 0.138 Uiso 1 1 d R
H32B H 0.0540 1.0026 0.0712 0.138 Uiso 1 1 d R
H32C H 0.0533 1.1072 0.0474 0.138 Uiso 1 1 d R
C33 C 0.04830(19) 0.6777(4) 0.1093(2) 0.0475(13) Uani 1 1 d .
H33 H 0.0674 0.6330 0.1423 0.057 Uiso 1 1 d R
C34 C 0.0102(2) 0.6172(4) 0.0589(3) 0.0660(16) Uani 1 1 d .
H34A H -0.0104 0.6593 0.0257 0.079 Uiso 1 1 d R
H34B H 0.0270 0.5722 0.0450 0.079 Uiso 1 1 d R
C35 C -0.0232(3) 0.5631(5) 0.0783(3) 0.083(2) Uani 1 1 d .
H35A H -0.0029 0.5182 0.1099 0.100 Uiso 1 1 d R
H35B H -0.0479 0.5263 0.0447 0.100 Uiso 1 1 d R
C36 C -0.0491(3) 0.6298(6) 0.1002(4) 0.092(2) Uani 1 1 d .
H36A H -0.0725 0.6694 0.0672 0.110 Uiso 1 1 d R
H36B H -0.0681 0.5930 0.1153 0.110 Uiso 1 1 d R
C37 C -0.0128(3) 0.6958(6) 0.1495(4) 0.097(2) Uani 1 1 d .
H37A H -0.0310 0.7426 0.1603 0.116 Uiso 1 1 d R
H37B H 0.0072 0.6569 0.1848 0.116 Uiso 1 1 d R
C38 C 0.0219(3) 0.7474(4) 0.1319(3) 0.076(2) Uani 1 1 d .
H38A H 0.0468 0.7830 0.1659 0.092 Uiso 1 1 d R
H38B H 0.0026 0.7931 0.1004 0.092 Uiso 1 1 d R
C39 C 0.2527(2) 0.8994(4) 0.1308(3) 0.0567(14) Uani 1 1 d .
H39A H 0.2386 0.9577 0.1379 0.068 Uiso 1 1 d R
H39B H 0.2744 0.8696 0.1692 0.068 Uiso 1 1 d R
C40 C 0.2812(3) 0.9229(5) 0.0967(3) 0.086(2) Uani 1 1 d .
H40A H 0.3113 0.8838 0.1112 0.103 Uiso 1 1 d R
H40B H 0.2906 0.9904 0.1006 0.103 Uiso 1 1 d R
C41 C 0.2458(4) 0.8993(7) 0.0343(4) 0.139(4) Uani 1 1 d .
H41A H 0.2291 0.9573 0.0129 0.167 Uiso 1 1 d R
H41B H 0.2640 0.8720 0.0148 0.167 Uiso 1 1 d R
C42 C 0.20867(19) 0.8281(3) 0.0315(2) 0.0681(17) Uani 1 1 d .
H42A H 0.2163 0.7641 0.0226 0.082 Uiso 1 1 d R
H42B H 0.1754 0.8459 0.0007 0.082 Uiso 1 1 d R
C43 C 0.23248(19) 0.3330(3) 0.0112(2) 0.214(6) Uiso 1 1 d RD
C44 C 0.19673(19) 0.2615(3) -0.0166(2) 0.236(7) Uiso 1 1 d RD
H44 H 0.1627 0.2695 -0.0274 0.283 Uiso 1 1 calc R
C45 C 0.28408(19) 0.3208(3) 0.0265(2) 0.123(3) Uiso 1 1 d RD
H45 H 0.3060 0.3729 0.0445 0.148 Uiso 1 1 calc R
C46 C 0.2156(4) 0.4245(10) 0.0189(13) 0.261(16) Uiso 0.50 1 d PD
H46A H 0.2440 0.4675 0.0387 0.392 Uiso 0.50 1 calc PR
H46B H 0.1987 0.4179 0.0433 0.392 Uiso 0.50 1 calc PR
H46C H 0.1925 0.4508 -0.0200 0.392 Uiso 0.50 1 calc PR
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
N4 Zr1 N1 82.77(14) .
N4 Zr1 N2 141.54(14) .
N1 Zr1 N2 59.42(13) .
N4 Zr1 O1 138.84(14) .
N1 Zr1 O1 138.25(13) .
N2 Zr1 O1 79.49(12) .
N4 Zr1 N3 59.42(14) .
N1 Zr1 N3 142.19(13) .
N2 Zr1 N3 157.77(13) .
O1 Zr1 N3 79.50(13) .
N4 Zr1 Cl1 94.17(11) .
N1 Zr1 Cl1 90.79(10) .
N2 Zr1 Cl1 93.16(10) .
O1 Zr1 Cl1 84.01(9) .
N3 Zr1 Cl1 91.78(10) .
N4 Zr1 Cl2 91.94(11) .
N1 Zr1 Cl2 95.66(10) .
N2 Zr1 Cl2 85.58(10) .
O1 Zr1 Cl2 87.63(9) .
N3 Zr1 Cl2 86.40(10) .
Cl1 Zr1 Cl2 171.63(5) .
N4 Zr1 C20 29.65(14) .
N1 Zr1 C20 112.41(14) .
N2 Zr1 C20 169.37(14) .
O1 Zr1 C20 109.26(13) .
N3 Zr1 C20 29.77(13) .
Cl1 Zr1 C20 93.77(11) .
Cl2 Zr1 C20 88.71(11) .
N4 Zr1 C1 111.84(15) .
N1 Zr1 C1 29.78(13) .
N2 Zr1 C1 29.83(13) .
O1 Zr1 C1 109.29(14) .
N3 Zr1 C1 169.53(14) .
Cl1 Zr1 C1 94.76(11) .
Cl2 Zr1 C1 88.26(10) .
C20 Zr1 C1 141.16(15) .
C39 O1 C42 111.9(3) .
C39 O1 Zr1 126.4(3) .
C42 O1 Zr1 121.7(3) .
C1 N1 C2 119.5(4) .
C1 N1 Zr1 91.6(3) .
C2 N1 Zr1 146.9(3) .
C1 N2 C14 120.2(4) .
C1 N2 Zr1 91.8(3) .
C14 N2 Zr1 143.6(3) .
C20 N3 C21 118.8(4) .
C20 N3 Zr1 89.8(3) .
C21 N3 Zr1 151.0(3) .
C20 N4 C33 120.1(4) .
C20 N4 Zr1 94.5(3) .
C33 N4 Zr1 145.4(3) .
N1 C1 N2 116.4(4) .
N1 C1 Zr1 58.6(2) .
N2 C1 Zr1 58.3(2) .
N1 C1 H1 121.7 .
N2 C1 H1 121.9 .
Zr1 C1 H1 173.5 .
C7 C2 C3 121.2(4) .
C7 C2 N1 119.4(4) .
C3 C2 N1 119.4(4) .
C4 C3 C2 118.5(5) .
C4 C3 C8 121.7(4) .
C2 C3 C8 119.8(4) .
C5 C4 C3 120.8(5) .
C5 C4 H4 119.5 .
C3 C4 H4 119.6 .
C6 C5 C4 120.5(5) .
C6 C5 H5 119.7 .
C4 C5 H5 119.8 .
C5 C6 C7 121.8(5) .
C5 C6 H6 119.4 .
C7 C6 H6 118.8 .
C2 C7 C6 117.1(5) .
C2 C7 C11 122.7(4) .
C6 C7 C11 120.2(4) .
C9 C8 C10 108.5(5) .
C9 C8 C3 113.6(5) .
C10 C8 C3 109.5(5) .
C9 C8 H8 108.8 .
C10 C8 H8 108.3 .
C3 C8 H8 108.0 .
C8 C9 H9A 108.6 .
C8 C9 H9B 110.7 .
H9A C9 H9B 109.5 .
C8 C9 H9C 109.1 .
H9A C9 H9C 109.5 .
H9B C9 H9C 109.5 .
C8 C10 H10A 109.4 .
C8 C10 H10B 108.8 .
H10A C10 H10B 109.5 .
C8 C10 H10C 110.2 .
H10A C10 H10C 109.5 .
H10B C10 H10C 109.5 .
C13 C11 C12 109.1(5) .
C13 C11 C7 113.2(4) .
C12 C11 C7 112.6(5) .
C13 C11 H11 106.8 .
C12 C11 H11 107.4 .
C7 C11 H11 107.4 .
C11 C12 H12A 109.5 .
C11 C12 H12B 109.4 .
H12A C12 H12B 109.5 .
C11 C12 H12C 109.5 .
H12A C12 H12C 109.5 .
H12B C12 H12C 109.5 .
C11 C13 H13A 110.5 .
C11 C13 H13B 108.9 .
H13A C13 H13B 109.5 .
C11 C13 H13C 109.0 .
H13A C13 H13C 109.5 .
H13B C13 H13C 109.5 .
N2 C14 C19 113.1(4) .
N2 C14 C15 112.3(4) .
C19 C14 C15 108.6(5) .
N2 C14 H14 107.2 .
C19 C14 H14 107.8 .
C15 C14 H14 107.5 .
C14 C15 C16 110.3(5) .
C14 C15 H15A 109.8 .
C16 C15 H15A 110.4 .
C14 C15 H15B 109.5 .
C16 C15 H15B 108.8 .
H15A C15 H15B 108.1 .
C17 C16 C15 110.8(5) .
C17 C16 H16A 109.1 .
C15 C16 H16A 109.0 .
C17 C16 H16B 109.6 .
C15 C16 H16B 110.3 .
H16A C16 H16B 108.0 .
C18 C17 C16 110.8(5) .
C18 C17 H17A 109.8 .
C16 C17 H17A 109.7 .
C18 C17 H17B 109.3 .
C16 C17 H17B 109.2 .
H17A C17 H17B 108.0 .
C17 C18 C19 111.3(5) .
C17 C18 H18A 109.8 .
C19 C18 H18A 110.0 .
C17 C18 H18B 109.0 .
C19 C18 H18B 108.8 .
H18A C18 H18B 108.0 .
C14 C19 C18 111.4(5) .
C14 C19 H19A 109.7 .
C18 C19 H19A 109.7 .
C14 C19 H19B 109.1 .
C18 C19 H19B 109.1 .
H19A C19 H19B 107.8 .
N4 C20 N3 116.3(4) .
N4 C20 Zr1 55.9(2) .
N3 C20 Zr1 60.4(3) .
N4 C20 H20 121.9 .
N3 C20 H20 121.8 .
Zr1 C20 H20 177.6 .
C26 C21 C22 120.3(5) .
C26 C21 N3 119.6(4) .
C22 C21 N3 120.1(4) .
C23 C22 C21 117.9(5) .
C23 C22 C27 119.9(5) .
C21 C22 C27 122.3(4) .
C24 C23 C22 122.8(5) .
C24 C23 H23 118.2 .
C22 C23 H23 119.0 .
C23 C24 C25 118.4(5) .
C23 C24 H24 120.9 .
C25 C24 H24 120.7 .
C26 C25 C24 120.8(5) .
C26 C25 H25 120.2 .
C24 C25 H25 119.0 .
C25 C26 C21 119.8(5) .
C25 C26 C30 120.0(5) .
C21 C26 C30 120.1(5) .
C22 C27 C28 112.4(5) .
C22 C27 C29 110.5(5) .
C28 C27 C29 109.6(5) .
C22 C27 H27 107.9 .
C28 C27 H27 108.4 .
C29 C27 H27 107.8 .
C27 C28 H28A 109.0 .
C27 C28 H28B 109.2 .
H28A C28 H28B 109.5 .
C27 C28 H28C 110.2 .
H28A C28 H28C 109.5 .
H28B C28 H28C 109.5 .
C27 C29 H29A 110.0 .
C27 C29 H29B 109.5 .
H29A C29 H29B 109.5 .
C27 C29 H29C 108.9 .
H29A C29 H29C 109.5 .
H29B C29 H29C 109.5 .
C32 C30 C31 108.7(6) .
C32 C30 C26 110.6(5) .
C31 C30 C26 114.2(5) .
C32 C30 H30 107.7 .
C31 C30 H30 108.1 .
C26 C30 H30 107.4 .
C30 C31 H31A 110.1 .
C30 C31 H31B 110.0 .
H31A C31 H31B 109.5 .
C30 C31 H31C 108.3 .
H31A C31 H31C 109.5 .
H31B C31 H31C 109.5 .
C30 C32 H32A 110.0 .
C30 C32 H32B 108.8 .
H32A C32 H32B 109.5 .
C30 C32 H32C 109.6 .
H32A C32 H32C 109.5 .
H32B C32 H32C 109.5 .
N4 C33 C34 113.8(4) .
N4 C33 C38 113.2(4) .
C34 C33 C38 109.9(5) .
N4 C33 H33 106.7 .
C34 C33 H33 106.1 .
C38 C33 H33 106.7 .
C33 C34 C35 111.5(5) .
C33 C34 H34A 108.6 .
C35 C34 H34A 108.9 .
C33 C34 H34B 109.8 .
C35 C34 H34B 110.0 .
H34A C34 H34B 108.1 .
C34 C35 C36 111.2(6) .
C34 C35 H35A 108.9 .
C36 C35 H35A 109.7 .
C34 C35 H35B 109.7 .
C36 C35 H35B 109.2 .
H35A C35 H35B 108.1 .
C37 C36 C35 112.1(6) .
C37 C36 H36A 108.4 .
C35 C36 H36A 109.5 .
C37 C36 H36B 109.2 .
C35 C36 H36B 109.4 .
H36A C36 H36B 108.0 .
C36 C37 C38 112.5(6) .
C36 C37 H37A 110.1 .
C38 C37 H37A 109.5 .
C36 C37 H37B 108.3 .
C38 C37 H37B 108.4 .
H37A C37 H37B 107.9 .
C33 C38 C37 111.7(5) .
C33 C38 H38A 109.4 .
C37 C38 H38A 109.8 .
C33 C38 H38B 109.1 .
C37 C38 H38B 108.6 .
H38A C38 H38B 108.0 .
O1 C39 C40 105.1(4) .
O1 C39 H39A 111.0 .
C40 C39 H39A 110.0 .
O1 C39 H39B 110.7 .
C40 C39 H39B 111.0 .
H39A C39 H39B 108.9 .
C41 C40 C39 103.8(5) .
C41 C40 H40A 111.3 .
C39 C40 H40A 110.4 .
C41 C40 H40B 110.8 .
C39 C40 H40B 111.6 .
H40A C40 H40B 108.9 .
C42 C41 C40 111.0(6) .
C42 C41 H41A 110.0 .
C40 C41 H41A 109.9 .
C42 C41 H41B 108.3 .
C40 C41 H41B 109.3 .
H41A C41 H41B 108.2 .
C41 C42 O1 102.7(4) .
C41 C42 H42A 111.5 .
O1 C42 H42A 111.4 .
C41 C42 H42B 110.4 .
O1 C42 H42B 112.3 .
H42A C42 H42B 108.5 .
C44 C43 C45 122.9 .
C44 C43 C46 117.6(4) .
C45 C43 C46 119.2(4) .
C45 C44 C43 113.3(4) 7
C45 C44 H44 123.4 7
C43 C44 H44 123.4 .
C44 C45 C43 123.8(4) 7
C44 C45 H45 118.1 7
C43 C45 H45 118.1 .
C43 C46 H46A 109.5 .
C43 C46 H46B 109.5 .
H46A C46 H46B 109.5 .
C43 C46 H46C 109.5 .
H46A C46 H46C 109.5 .
H46B C46 H46C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 N4 2.203(4) .
Zr1 N1 2.266(4) .
Zr1 N2 2.261(4) .
Zr1 O1 2.293(3) .
Zr1 N3 2.308(4) .
Zr1 Cl1 2.4533(13) .
Zr1 Cl2 2.4736(13) .
Zr1 C20 2.653(5) .
Zr1 C1 2.655(5) .
O1 C39 1.457(6) .
O1 C42 1.473(5) .
N1 C1 1.319(6) .
N1 C2 1.422(6) .
N2 C1 1.321(5) .
N2 C14 1.471(6) .
N3 C20 1.318(6) .
N3 C21 1.431(6) .
N4 C20 1.317(6) .
N4 C33 1.458(6) .
C1 H1 0.9299 .
C2 C7 1.405(6) .
C2 C3 1.398(6) .
C3 C4 1.388(7) .
C3 C8 1.524(7) .
C4 C5 1.370(7) .
C4 H4 0.9299 .
C5 C6 1.354(8) .
C5 H5 0.9301 .
C6 C7 1.403(7) .
C6 H6 0.9301 .
C7 C11 1.524(7) .
C8 C9 1.513(8) .
C8 C10 1.521(9) .
C8 H8 0.9801 .
C9 H9A 0.9601 .
C9 H9B 0.9600 .
C9 H9C 0.9599 .
C10 H10A 0.9601 .
C10 H10B 0.9600 .
C10 H10C 0.9599 .
C11 C13 1.514(7) .
C11 C12 1.511(8) .
C11 H11 0.9801 .
C12 H12A 0.9601 .
C12 H12B 0.9599 .
C12 H12C 0.9600 .
C13 H13A 0.9602 .
C13 H13B 0.9599 .
C13 H13C 0.9601 .
C14 C19 1.485(7) .
C14 C15 1.527(8) .
C14 H14 0.9799 .
C15 C16 1.546(8) .
C15 H15A 0.9699 .
C15 H15B 0.9699 .
C16 C17 1.495(9) .
C16 H16A 0.9701 .
C16 H16B 0.9700 .
C17 C18 1.479(8) .
C17 H17A 0.9699 .
C17 H17B 0.9701 .
C18 C19 1.549(7) .
C18 H18A 0.9701 .
C18 H18B 0.9699 .
C19 H19A 0.9702 .
C19 H19B 0.9699 .
C20 H20 0.9301 .
C21 C26 1.393(7) .
C21 C22 1.414(7) .
C22 C23 1.375(7) .
C22 C27 1.510(7) .
C23 C24 1.390(8) .
C23 H23 0.9301 .
C24 C25 1.387(8) .
C24 H24 0.9301 .
C25 C26 1.388(7) .
C25 H25 0.9299 .
C26 C30 1.522(8) .
C27 C28 1.530(7) .
C27 C29 1.534(8) .
C27 H27 0.9798 .
C28 H28A 0.9600 .
C28 H28B 0.9598 .
C28 H28C 0.9600 .
C29 H29A 0.9600 .
C29 H29B 0.9601 .
C29 H29C 0.9599 .
C30 C32 1.513(9) .
C30 C31 1.516(8) .
C30 H30 0.9799 .
C31 H31A 0.9601 .
C31 H31B 0.9602 .
C31 H31C 0.9599 .
C32 H32A 0.9601 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 C34 1.508(7) .
C33 C38 1.524(7) .
C33 H33 0.9802 .
C34 C35 1.512(7) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 C36 1.478(9) .
C35 H35A 0.9699 .
C35 H35B 0.9701 .
C36 C37 1.520(10) .
C36 H36A 0.9701 .
C36 H36B 0.9700 .
C37 C38 1.501(8) .
C37 H37A 0.9701 .
C37 H37B 0.9700 .
C38 H38A 0.9701 .
C38 H38B 0.9699 .
C39 C40 1.513(8) .
C39 H39A 0.9699 .
C39 H39B 0.9699 .
C40 C41 1.465(10) .
C40 H40A 0.9699 .
C40 H40B 0.9700 .
C41 C42 1.473(8) .
C41 H41A 0.9700 .
C41 H41B 0.9701 .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 C44 1.3900 .
C43 C45 1.4309 .
C43 C46 1.415(10) .
C44 C45 1.357(9) 7
C44 H44 0.9400 .
C45 C44 1.357(9) 7
C45 H45 0.9400 .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C46 H46C 0.9700 .
