#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:43:39 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179860 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/56/7015643.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_7015643
loop_
_publ_author_name
'Liu, Kefeng'
'Wu, Qiaolin'
'Gao, Wei'
'Mu, Ying'
_publ_section_title
;
 Half-zirconocene anilide complexes: synthesis, characterization and
 catalytic properties for ethylene polymerization and copolymerization
 with 1-hexene.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4715
_journal_page_last               4721
_journal_paper_doi               10.1039/c0dt01789b
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C19 H27 Cl2 N Zr'
_chemical_formula_weight         431.54
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 114.34
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.189(5)
_cell_length_b                   27.869(19)
_cell_length_c                   9.933(7)
_cell_measurement_reflns_used    7943
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      1.00
_cell_volume                     2065(2)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_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  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0611
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12197
_diffrn_reflns_theta_full        26.61
_diffrn_reflns_theta_max         26.61
_diffrn_reflns_theta_min         1.46
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.790
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.080
_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     302
_refine_ls_number_reflns         4169
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0438
_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)+(0.0540P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1079
_reflns_number_gt                2985
_reflns_number_total             4169
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01789b.txt
_cod_data_source_block           lkf2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        2066(2)
_cod_original_sg_symbol_H-M      'P2(1)/n '
_cod_database_code               7015643
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.07194(5) 0.101464(12) 0.80485(4) 0.03228(13) Uani 1 1 d . . .
Cl1 Cl -0.00978(17) 0.13772(4) 0.98618(12) 0.0592(3) Uani 1 1 d . A .
Cl2 Cl -0.16375(15) 0.04515(4) 0.67080(13) 0.0546(3) Uani 1 1 d . A .
N1 N 0.0362(4) 0.15413(10) 0.6588(3) 0.0347(7) Uani 1 1 d . A .
C1 C 0.3822(16) 0.0897(5) 0.8207(13) 0.050(3) Uani 0.669(7) 1 d P A 1
C2 C 0.4050(16) 0.1067(4) 0.9633(16) 0.047(3) Uani 0.669(7) 1 d P A 1
C3 C 0.3385(14) 0.0701(4) 1.0271(10) 0.040(2) Uani 0.669(7) 1 d P A 1
C4 C 0.2783(10) 0.0320(3) 0.9268(12) 0.0334(18) Uani 0.669(7) 1 d P A 1
C5 C 0.3040(12) 0.0443(4) 0.8013(10) 0.044(2) Uani 0.669(7) 1 d P A 1
C6 C 0.4711(12) 0.1133(3) 0.7334(11) 0.082(3) Uani 0.669(7) 1 d PU A 1
H6A H 0.5915 0.1016 0.7658 0.123 Uiso 0.669(7) 1 calc PR A 1
H6B H 0.4735 0.1474 0.7478 0.123 Uiso 0.669(7) 1 calc PR A 1
H6C H 0.4054 0.1062 0.6304 0.123 Uiso 0.669(7) 1 calc PR A 1
C7 C 0.4984(13) 0.1503(3) 1.0453(12) 0.093(3) Uani 0.669(7) 1 d PU A 1
H7A H 0.6241 0.1437 1.0972 0.140 Uiso 0.669(7) 1 calc PR A 1
H7B H 0.4499 0.1593 1.1147 0.140 Uiso 0.669(7) 1 calc PR A 1
H7C H 0.4815 0.1761 0.9768 0.140 Uiso 0.669(7) 1 calc PR A 1
C8 C 0.3427(10) 0.0673(3) 1.1784(8) 0.066(2) Uani 0.669(7) 1 d PU A 1
H8A H 0.4559 0.0544 1.2454 0.098 Uiso 0.669(7) 1 calc PR A 1
H8B H 0.2478 0.0467 1.1769 0.098 Uiso 0.669(7) 1 calc PR A 1
H8C H 0.3271 0.0988 1.2103 0.098 Uiso 0.669(7) 1 calc PR A 1
C9 C 0.2083(10) -0.0169(2) 0.9442(9) 0.065(2) Uani 0.669(7) 1 d PU A 1
H9A H 0.3074 -0.0381 0.9939 0.098 Uiso 0.669(7) 1 calc PR A 1
H9B H 0.1347 -0.0297 0.8485 0.098 Uiso 0.669(7) 1 calc PR A 1
H9C H 0.1385 -0.0138 1.0013 0.098 Uiso 0.669(7) 1 calc PR A 1
C10 C 0.2645(11) 0.0143(3) 0.6649(9) 0.081(3) Uani 0.669(7) 1 d PU A 1
H10A H 0.3649 -0.0062 0.6804 0.121 Uiso 0.669(7) 1 calc PR A 1
H10B H 0.2433 0.0349 0.5820 0.121 Uiso 0.669(7) 1 calc PR A 1
H10C H 0.1601 -0.0050 0.6456 0.121 Uiso 0.669(7) 1 calc PR A 1
C1' C 0.405(3) 0.1040(7) 0.862(3) 0.027(4) Uani 0.331(7) 1 d PU A 2
C2' C 0.391(4) 0.0980(10) 0.998(3) 0.037(6) Uani 0.331(7) 1 d PU A 2
C3' C 0.310(3) 0.0541(9) 0.993(3) 0.040(6) Uani 0.331(7) 1 d PU A 2
C4' C 0.277(2) 0.0311(6) 0.860(3) 0.032(4) Uani 0.331(7) 1 d PU A 2
C5' C 0.327(2) 0.0613(7) 0.7703(19) 0.030(4) Uani 0.331(7) 1 d PU A 2
C6' C 0.5069(19) 0.1409(5) 0.8149(17) 0.052(4) Uani 0.331(7) 1 d PU A 2
H6'A H 0.6319 0.1328 0.8561 0.078 Uiso 0.331(7) 1 calc PR A 2
H6'B H 0.4918 0.1720 0.8500 0.078 Uiso 0.331(7) 1 calc PR A 2
H6'C H 0.4615 0.1415 0.7091 0.078 Uiso 0.331(7) 1 calc PR A 2
C7' C 0.462(3) 0.1394(7) 1.112(2) 0.091(6) Uani 0.331(7) 1 d PU A 2
H7'A H 0.5845 0.1330 1.1778 0.137 Uiso 0.331(7) 1 calc PR A 2
H7'B H 0.3905 0.1417 1.1674 0.137 Uiso 0.331(7) 1 calc PR A 2
H7'C H 0.4562 0.1691 1.0610 0.137 Uiso 0.331(7) 1 calc PR A 2
C8' C 0.277(3) 0.0300(9) 1.113(3) 0.131(9) Uani 0.331(7) 1 d PU A 2
H8'A H 0.3825 0.0129 1.1763 0.197 Uiso 0.331(7) 1 calc PR A 2
H8'B H 0.1790 0.0078 1.0706 0.197 Uiso 0.331(7) 1 calc PR A 2
H8'C H 0.2473 0.0536 1.1697 0.197 Uiso 0.331(7) 1 calc PR A 2
C9' C 0.203(2) -0.0191(6) 0.816(2) 0.088(6) Uani 0.331(7) 1 d PU A 2
H9'A H 0.3000 -0.0417 0.8485 0.132 Uiso 0.331(7) 1 calc PR A 2
H9'B H 0.1405 -0.0207 0.7101 0.132 Uiso 0.331(7) 1 calc PR A 2
H9'C H 0.1219 -0.0266 0.8601 0.132 Uiso 0.331(7) 1 calc PR A 2
C10' C 0.337(2) 0.0491(6) 0.6298(18) 0.075(5) Uani 0.331(7) 1 d PU A 2
H10D H 0.4493 0.0339 0.6491 0.113 Uiso 0.331(7) 1 calc PR A 2
H10E H 0.3262 0.0779 0.5736 0.113 Uiso 0.331(7) 1 calc PR A 2
H10F H 0.2405 0.0277 0.5747 0.113 Uiso 0.331(7) 1 calc PR A 2
C11 C -0.1525(5) 0.16915(15) 0.6146(5) 0.0487(11) Uani 1 1 d . . .
H11A H -0.1564 0.2028 0.6340 0.073 Uiso 1 1 calc R A .
H11B H -0.2039 0.1512 0.6701 0.073 Uiso 1 1 calc R . .
H11C H -0.2194 0.1632 0.5110 0.073 Uiso 1 1 calc R . .
C12 C 0.1215(5) 0.18167(13) 0.5847(4) 0.0378(9) Uani 1 1 d . . .
C13 C 0.1140(5) 0.16532(13) 0.4501(4) 0.0406(9) Uani 1 1 d . A .
C14 C 0.2031(6) 0.19210(16) 0.3847(5) 0.0540(11) Uani 1 1 d . . .
H14 H 0.2015 0.1818 0.2951 0.065 Uiso 1 1 calc R A .
C15 C 0.2937(6) 0.23335(16) 0.4469(5) 0.0591(12) Uani 1 1 d . A .
H15 H 0.3532 0.2504 0.4002 0.071 Uiso 1 1 calc R . .
C16 C 0.2963(6) 0.24935(14) 0.5778(5) 0.0533(11) Uani 1 1 d . . .
H16 H 0.3576 0.2774 0.6197 0.064 Uiso 1 1 calc R A .
C17 C 0.2096(5) 0.22448(13) 0.6482(4) 0.0417(9) Uani 1 1 d . A .
C18 C 0.0113(6) 0.12073(15) 0.3763(5) 0.0579(12) Uani 1 1 d . . .
H18A H -0.1115 0.1290 0.3173 0.087 Uiso 1 1 calc R A .
H18B H 0.0169 0.0979 0.4503 0.087 Uiso 1 1 calc R . .
H18C H 0.0632 0.1070 0.3143 0.087 Uiso 1 1 calc R . .
C19 C 0.2126(6) 0.24342(14) 0.7907(5) 0.0549(12) Uani 1 1 d . . .
H19A H 0.3215 0.2610 0.8422 0.082 Uiso 1 1 calc R A .
H19B H 0.2066 0.2171 0.8508 0.082 Uiso 1 1 calc R . .
H19C H 0.1117 0.2642 0.7701 0.082 Uiso 1 1 calc R . .
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'
Cl Cl 0.1484 0.1585 '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
N1 Zr1 Cl1 103.52(10) . . ?
N1 Zr1 Cl2 103.42(10) . . ?
Cl1 Zr1 Cl2 106.36(6) . . ?
N1 Zr1 C3' 141.3(5) . . ?
Cl1 Zr1 C3' 92.0(6) . . ?
Cl2 Zr1 C3' 105.9(6) . . ?
N1 Zr1 C4' 128.5(6) . . ?
Cl1 Zr1 C4' 122.6(6) . . ?
Cl2 Zr1 C4' 85.6(4) . . ?
C3' Zr1 C4' 32.6(6) . . ?
N1 Zr1 C5 110.1(3) . . ?
Cl1 Zr1 C5 137.2(2) . . ?
Cl2 Zr1 C5 91.0(3) . . ?
C3' Zr1 C5 45.3(6) . . ?
C4' Zr1 C5 18.5(4) . . ?
N1 Zr1 C1 89.0(3) . . ?
Cl1 Zr1 C1 126.9(3) . . ?
Cl2 Zr1 C1 120.6(4) . . ?
C3' Zr1 C1 54.2(6) . . ?
C4' Zr1 C1 46.3(5) . . ?
C5 Zr1 C1 32.5(3) . . ?
N1 Zr1 C5' 96.3(4) . . ?
Cl1 Zr1 C5' 142.9(4) . . ?
Cl2 Zr1 C5' 98.9(5) . . ?
C3' Zr1 C5' 54.6(7) . . ?
C4' Zr1 C5' 32.7(5) . . ?
C5 Zr1 C5' 14.5(3) . . ?
C1 Zr1 C5' 21.7(4) . . ?
N1 Zr1 C2' 112.0(7) . . ?
Cl1 Zr1 C2' 88.2(6) . . ?
Cl2 Zr1 C2' 137.3(6) . . ?
C3' Zr1 C2' 32.2(7) . . ?
C4' Zr1 C2' 53.9(7) . . ?
C5 Zr1 C2' 55.2(6) . . ?
C1 Zr1 C2' 40.6(6) . . ?
C5' Zr1 C2' 55.2(7) . . ?
N1 Zr1 C4 141.2(2) . . ?
Cl1 Zr1 C4 107.6(3) . . ?
Cl2 Zr1 C4 89.5(2) . . ?
C3' Zr1 C4 19.8(5) . . ?
C4' Zr1 C4 15.0(4) . . ?
C5 Zr1 C4 32.2(2) . . ?
C1 Zr1 C4 53.7(3) . . ?
C5' Zr1 C4 45.2(4) . . ?
C2' Zr1 C4 47.8(6) . . ?
N1 Zr1 C2 102.0(3) . . ?
Cl1 Zr1 C2 94.1(4) . . ?
Cl2 Zr1 C2 142.3(3) . . ?
C3' Zr1 C2 40.8(6) . . ?
C4' Zr1 C2 56.8(5) . . ?
C5 Zr1 C2 54.0(4) . . ?
C1 Zr1 C2 33.0(4) . . ?
C5' Zr1 C2 50.7(5) . . ?
C2' Zr1 C2 10.7(6) . . ?
C4 Zr1 C2 53.8(3) . . ?
N1 Zr1 C3 134.5(3) . . ?
Cl1 Zr1 C3 84.1(2) . . ?
Cl2 Zr1 C3 117.5(3) . . ?
C3' Zr1 C3 12.5(6) . . ?
C4' Zr1 C3 43.6(5) . . ?
C5 Zr1 C3 53.4(3) . . ?
C1 Zr1 C3 54.0(3) . . ?
C5' Zr1 C3 60.0(4) . . ?
C2' Zr1 C3 22.5(5) . . ?
C4 Zr1 C3 32.1(2) . . ?
C2 Zr1 C3 32.6(3) . . ?
C12 N1 C11 111.5(3) . . ?
C12 N1 Zr1 144.2(3) . . ?
C11 N1 Zr1 104.2(2) . . ?
C5 C1 C2 107.5(9) . . ?
C5 C1 C6 128.6(12) . . ?
C2 C1 C6 122.2(13) . . ?
C5 C1 Zr1 73.3(6) . . ?
C2 C1 Zr1 74.6(7) . . ?
C6 C1 Zr1 129.1(7) . . ?
C3 C2 C1 106.7(10) . . ?
C3 C2 C7 123.2(13) . . ?
C1 C2 C7 129.8(13) . . ?
C3 C2 Zr1 73.9(6) . . ?
C1 C2 Zr1 72.4(6) . . ?
C7 C2 Zr1 124.5(7) . . ?
C4 C3 C2 108.3(8) . . ?
C4 C3 C8 122.1(11) . . ?
C2 C3 C8 129.3(12) . . ?
C4 C3 Zr1 73.6(4) . . ?
C2 C3 Zr1 73.5(6) . . ?
C8 C3 Zr1 123.3(6) . . ?
C5 C4 C3 108.1(7) . . ?
C5 C4 C9 121.9(11) . . ?
C3 C4 C9 129.8(10) . . ?
C5 C4 Zr1 72.5(4) . . ?
C3 C4 Zr1 74.3(4) . . ?
C9 C4 Zr1 122.3(5) . . ?
C4 C5 C1 109.3(8) . . ?
C4 C5 C10 127.7(12) . . ?
C1 C5 C10 122.9(12) . . ?
C4 C5 Zr1 75.3(4) . . ?
C1 C5 Zr1 74.2(5) . . ?
C10 C5 Zr1 119.0(5) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C2' C1' C5' 108(2) . . ?
C2' C1' C6' 130(2) . . ?
C5' C1' C6' 121(2) . . ?
C2' C1' Zr1 72.8(16) . . ?
C5' C1' Zr1 71.9(12) . . ?
C6' C1' Zr1 128.7(13) . . ?
C3' C2' C1' 107(2) . . ?
C3' C2' C7' 135(3) . . ?
C1' C2' C7' 117(2) . . ?
C3' C2' Zr1 71.3(15) . . ?
C1' C2' Zr1 74.8(15) . . ?
C7' C2' Zr1 119.1(15) . . ?
C2' C3' C4' 110.1(18) . . ?
C2' C3' C8' 128(3) . . ?
C4' C3' C8' 122(2) . . ?
C2' C3' Zr1 76.5(14) . . ?
C4' C3' Zr1 74.9(12) . . ?
C8' C3' Zr1 120.1(15) . . ?
C3' C4' C5' 109.5(16) . . ?
C3' C4' C9' 127(2) . . ?
C5' C4' C9' 123(2) . . ?
C3' C4' Zr1 72.5(11) . . ?
C5' C4' Zr1 74.8(10) . . ?
C9' C4' Zr1 120.8(11) . . ?
C4' C5' C10' 128(2) . . ?
C4' C5' C1' 104.9(17) . . ?
C10' C5' C1' 126(2) . . ?
C4' C5' Zr1 72.5(10) . . ?
C10' C5' Zr1 127.1(11) . . ?
C1' C5' Zr1 74.3(13) . . ?
C1' C6' H6'A 109.5 . . ?
C1' C6' H6'B 109.5 . . ?
H6'A C6' H6'B 109.5 . . ?
C1' C6' H6'C 109.5 . . ?
H6'A C6' H6'C 109.5 . . ?
H6'B C6' H6'C 109.5 . . ?
C2' C7' H7'A 109.5 . . ?
C2' C7' H7'B 109.5 . . ?
H7'A C7' H7'B 109.5 . . ?
C2' C7' H7'C 109.5 . . ?
H7'A C7' H7'C 109.5 . . ?
H7'B C7' H7'C 109.5 . . ?
C3' C8' H8'A 109.5 . . ?
C3' C8' H8'B 109.5 . . ?
H8'A C8' H8'B 109.5 . . ?
C3' C8' H8'C 109.5 . . ?
H8'A C8' H8'C 109.5 . . ?
H8'B C8' H8'C 109.5 . . ?
C4' C9' H9'A 109.5 . . ?
C4' C9' H9'B 109.5 . . ?
H9'A C9' H9'B 109.5 . . ?
C4' C9' H9'C 109.5 . . ?
H9'A C9' H9'C 109.5 . . ?
H9'B C9' H9'C 109.5 . . ?
C5' C10' H10D 109.5 . . ?
C5' C10' H10E 109.5 . . ?
H10D C10' H10E 109.5 . . ?
C5' C10' H10F 109.5 . . ?
H10D C10' H10F 109.5 . . ?
H10E C10' H10F 109.5 . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C17 121.5(3) . . ?
C13 C12 N1 118.8(3) . . ?
C17 C12 N1 119.6(3) . . ?
C14 C13 C12 117.0(4) . . ?
C14 C13 C18 120.9(4) . . ?
C12 C13 C18 122.1(3) . . ?
C15 C14 C13 122.3(4) . . ?
C15 C14 H14 118.8 . . ?
C13 C14 H14 118.8 . . ?
C16 C15 C14 119.7(4) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 120.8(4) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C16 C17 C12 118.6(4) . . ?
C16 C17 C19 119.5(4) . . ?
C12 C17 C19 122.0(3) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 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 N1 1.998(3) . ?
Zr1 Cl1 2.3890(15) . ?
Zr1 Cl2 2.4171(15) . ?
Zr1 C3' 2.46(2) . ?
Zr1 C4' 2.489(15) . ?
Zr1 C5 2.491(7) . ?
Zr1 C1 2.502(11) . ?
Zr1 C5' 2.518(16) . ?
Zr1 C2' 2.52(3) . ?
Zr1 C4 2.526(7) . ?
Zr1 C2 2.529(12) . ?
Zr1 C3 2.536(8) . ?
N1 C12 1.430(4) . ?
N1 C11 1.482(5) . ?
C1 C5 1.395(14) . ?
C1 C2 1.430(16) . ?
C1 C6 1.495(13) . ?
C2 C3 1.422(14) . ?
C2 C7 1.488(15) . ?
C3 C4 1.399(11) . ?
C3 C8 1.492(11) . ?
C4 C5 1.391(10) . ?
C4 C9 1.515(10) . ?
C5 C10 1.510(10) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C1' C2' 1.41(3) . ?
C1' C5' 1.47(2) . ?
C1' C6' 1.51(3) . ?
C2' C3' 1.38(3) . ?
C2' C7' 1.55(3) . ?
C3' C4' 1.39(2) . ?
C3' C8' 1.49(3) . ?
C4' C5' 1.41(2) . ?
C4' C9' 1.52(2) . ?
C5' C10' 1.47(2) . ?
C6' H6'A 0.9600 . ?
C6' H6'B 0.9600 . ?
C6' H6'C 0.9600 . ?
C7' H7'A 0.9600 . ?
C7' H7'B 0.9600 . ?
C7' H7'C 0.9600 . ?
C8' H8'A 0.9600 . ?
C8' H8'B 0.9600 . ?
C8' H8'C 0.9600 . ?
C9' H9'A 0.9600 . ?
C9' H9'B 0.9600 . ?
C9' H9'C 0.9600 . ?
C10' H10D 0.9600 . ?
C10' H10E 0.9600 . ?
C10' H10F 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.390(5) . ?
C12 C17 1.402(5) . ?
C13 C14 1.379(5) . ?
C13 C18 1.510(5) . ?
C14 C15 1.370(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.367(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.373(5) . ?
C16 H16 0.9300 . ?
C17 C19 1.501(5) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
