#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/20/2012022.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2012022
loop_
_publ_author_name
'Henderson, Kenneth W. '
'Kennedy, Alan R. '
'McKeown, Arlene E.'
'Mulvey, Robert E.'
_publ_section_title
;
 Dichlorobis(dibenzylamino)bis(tetrahydrofuran)zirconium(IV) toluene
 hemisolvate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              674
_journal_page_last               675
_journal_paper_doi               10.1107/S0108270101003559
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[ZrCl2 (C4 H8 O)2 (C14 H14 N)2 ], 0.5C7 H8 '
_chemical_formula_moiety         'C36 H44 Cl2 N2 O2 Zr , 0.5C7 H8 '
_chemical_formula_sum            'C39.5 H48 Cl2 N2 O2 Zr'
_chemical_formula_weight         744.92
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 119.6495(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.2399(4)
_cell_length_b                   12.5188(2)
_cell_length_c                   23.8447(4)
_cell_measurement_reflns_used    12920
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     7585.5(2)
_computing_cell_refinement       'DENZO and  COLLECT'
_computing_data_collection
;
DENZO (Otwinowski & Minor, 1997) and  COLLECT (Hooft & Nonius, 1988)
;
_computing_data_reduction        'DENZO and  COLLECT'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full .472
_diffrn_measured_fraction_theta_max .472
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'φ & ω scans to fill Ewald sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enraf Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0535
_diffrn_reflns_av_sigmaI/netI    .1157
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            19143
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.95
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .466
_exptl_absorpt_correction_T_max  .9456
_exptl_absorpt_correction_T_min  .9101
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3112
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .12
_refine_diff_density_max         .521
_refine_diff_density_min         -.474
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .965
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         8596
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .965
_refine_ls_R_factor_all          .1104
_refine_ls_R_factor_gt           .0502
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0360P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1059
_reflns_number_gt                5092
_reflns_number_total             8596
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            gd1128.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2012022
_cod_database_fobs_code          2012022
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_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Zr1 .190630(10) .40064(2) .139516(14) .02450(10) Uani d . 1 . . Zr
Cl1 .20184(3) .20824(6) .12042(4) .0335(2) Uani d . 1 . . Cl
Cl2 .21084(3) .59213(6) .16886(4) .03002(19) Uani d . 1 . . Cl
O1 .27213(7) .37860(15) .23085(9) .0268(5) Uani d . 1 . . O
O2 .24766(7) .42676(16) .09834(9) .0302(5) Uani d . 1 . . O
N1 .15438(8) .36661(19) .19179(11) .0259(6) Uani d . 1 . . N
N2 .12630(8) .43497(18) .05206(11) .0252(6) Uani d . 1 . . N
C1 .17255(10) .2866(2) .24363(14) .0302(8) Uani d . 1 . . C
H1A .1865 .3241 .2855 .036 Uiso calc R 1 . . H
H1B .2018 .2455 .2445 .036 Uiso calc R 1 . . H
C2 .13015(11) .2089(2) .23674(15) .0297(8) Uani d . 1 . . C
C3 .10615(11) .1413(2) .18348(15) .0343(8) Uani d . 1 . . C
H3 .1159 .1444 .1510 .041 Uiso calc R 1 . . H
C4 .06783(12) .0693(3) .17780(17) .0416(9) Uani d . 1 . . C
H4 .0520 .0224 .1418 .050 Uiso calc R 1 . . H
C5 .05290(13) .0659(3) .2241(2) .0489(10) Uani d . 1 . . C
H5 .0266 .0168 .2199 .059 Uiso calc R 1 . . H
C6 .07556(14) .1326(3) .2760(2) .0524(10) Uani d . 1 . . C
H6 .0649 .1301 .3077 .063 Uiso calc R 1 . . H
C7 .11449(12) .2046(3) .28280(16) .0404(9) Uani d . 1 . . C
H7 .1303 .2507 .3192 .049 Uiso calc R 1 . . H
C8 .10768(10) .4250(2) .18250(14) .0279(7) Uani d . 1 . . C
H8A .0779 .3741 .1671 .033 Uiso calc R 1 . . H
H8B .0984 .4788 .1481 .033 Uiso calc R 1 . . H
C9 .11340(11) .4816(2) .24225(14) .0255(7) Uani d . 1 . . C
C10 .15770(11) .5393(2) .28268(15) .0312(8) Uani d . 1 . . C
H10 .1864 .5411 .2745 .037 Uiso calc R 1 . . H
C11 .16140(12) .5947(2) .33486(15) .0346(8) Uani d . 1 . . C
H11 .1926 .6328 .3627 .041 Uiso calc R 1 . . H
C12 .11920(13) .5946(3) .34655(16) .0382(8) Uani d . 1 . . C
H12 .1208 .6345 .3814 .046 Uiso calc R 1 . . H
C13 .07505(12) .5356(3) .30656(16) .0399(9) Uani d . 1 . . C
H13 .0461 .5343 .3142 .048 Uiso calc R 1 . . H
C14 .07250(12) .4787(3) .25567(15) .0347(8) Uani d . 1 . . C
H14 .0422 .4369 .2294 .042 Uiso calc R 1 . . H
C15 .07414(10) .3842(2) .02685(14) .0294(8) Uani d . 1 . . C
H15A .0479 .4406 .0189 .035 Uiso calc R 1 . . H
H15B .0753 .3359 .0604 .035 Uiso calc R 1 . . H
C16 .05587(11) .3212(3) -.03466(15) .0307(8) Uani d . 1 . . C
C17 .01610(11) .3593(3) -.09315(15) .0375(8) Uani d . 1 . . C
H17 .0016 .4279 -.0948 .045 Uiso calc R 1 . . H
C18 -.00282(14) .2999(3) -.14889(17) .0503(10) Uani d . 1 . . C
H18 -.0305 .3272 -.1883 .060 Uiso calc R 1 . . H
C19 .01815(14) .2024(3) -.14751(18) .0546(11) Uani d . 1 . . C
H19 .0053 .1617 -.1860 .065 Uiso calc R 1 . . H
C20 .05803(14) .1625(3) -.0903(2) .0554(11) Uani d . 1 . . C
H20 .0727 .0944 -.0896 .067 Uiso calc R 1 . . H
C21 .07711(12) .2218(3) -.03341(16) .0435(9) Uani d . 1 . . C
H21 .1045 .1939 .0060 .052 Uiso calc R 1 . . H
C22 .12725(10) .5134(2) .00688(14) .0290(8) Uani d . 1 . . C
H22A .1187 .4760 -.0337 .035 Uiso calc R 1 . . H
H22B .1635 .5415 .0254 .035 Uiso calc R 1 . . H
C23 .08975(10) .6079(2) -.00950(15) .0278(7) Uani d . 1 . . C
C24 .08332(11) .6593(3) .03747(15) .0316(8) Uani d . 1 . . C
H24 .1007 .6326 .0804 .038 Uiso calc R 1 . . H
C25 .05181(11) .7492(3) .02266(16) .0370(8) Uani d . 1 . . C
H25 .0478 .7840 .0554 .044 Uiso calc R 1 . . H
C26 .02630(12) .7881(3) -.03955(18) .0430(9) Uani d . 1 . . C
H26 .0051 .8503 -.0496 .052 Uiso calc R 1 . . H
C27 .03160(12) .7366(3) -.08709(17) .0468(10) Uani d . 1 . . C
H27 .0134 .7624 -.1302 .056 Uiso calc R 1 . . H
C28 .06348(11) .6474(3) -.07206(15) .0384(9) Uani d . 1 . . C
H28 .0674 .6128 -.1049 .046 Uiso calc R 1 . . H
C29 .31142(10) .2991(2) .23802(14) .0313(8) Uani d . 1 . . C
H29A .3184 .3032 .2015 .038 Uiso calc R 1 . . H
H29B .2992 .2261 .2398 .038 Uiso calc R 1 . . H
C30 .36037(11) .3264(3) .30073(15) .0416(9) Uani d . 1 . . C
H30A .3826 .3782 .2937 .050 Uiso calc R 1 . . H
H30B .3813 .2616 .3217 .050 Uiso calc R 1 . . H
C31 .33861(11) .3753(3) .34087(15) .0403(9) Uani d . 1 . . C
H31A .3647 .4228 .3748 .048 Uiso calc R 1 . . H
H31B .3278 .3194 .3613 .048 Uiso calc R 1 . . H
C32 .29136(11) .4382(3) .29103(14) .0340(8) Uani d . 1 . . C
H32A .2639 .4430 .3037 .041 Uiso calc R 1 . . H
H32B .3019 .5114 .2864 .041 Uiso calc R 1 . . H
C33 .29067(11) .5043(2) .12059(15) .0347(8) Uani d . 1 . . C
H33A .3076 .5142 .1679 .042 Uiso d R 1 . . H
H33B .2774 .5743 .0993 .042 Uiso d R 1 . . H
C34 .3183(4) .4750(8) .0837(5) .038(3) Uiso d P .462(12) A 1 C
H34A .3473 .4242 .1086 .046 Uiso calc PR .462(12) A 1 H
H34B .3328 .5393 .0739 .046 Uiso calc PR .462(12) A 1 H
C35 .2760(4) .4239(8) .0223(4) .044(3) Uiso d P .462(12) A 1 C
H35A .2914 .3786 .0018 .053 Uiso calc PR .462(12) A 1 H
H35B .2528 .4783 -.0091 .053 Uiso calc PR .462(12) A 1 H
C36 .2464(3) .3573(8) .0471(4) .028(3) Uiso d P .462(12) A 1 C
H36A .2098 .3433 .0126 .034 Uiso calc PR .462(12) A 1 H
H36B .2643 .2884 .0650 .034 Uiso calc PR .462(12) A 1 H
C34A .3296(3) .4576(7) .1022(4) .037(2) Uiso d P .538(12) A 2 C
H34C .3435 .5139 .0854 .044 Uiso calc PR .538(12) A 2 H
H34D .3595 .4232 .1400 .044 Uiso calc PR .538(12) A 2 H
C35A .2981(3) .3759(6) .0503(4) .039(2) Uiso d P .538(12) A 2 C
H35C .3114 .3029 .0655 .046 Uiso calc PR .538(12) A 2 H
H35D .3000 .3906 .0108 .046 Uiso calc PR .538(12) A 2 H
C36A .2409(3) .3875(7) .0371(4) .033(2) Uiso d P .538(12) A 2 C
H36C .2209 .4391 .0018 .040 Uiso calc PR .538(12) A 2 H
H36D .2225 .3179 .0255 .040 Uiso calc PR .538(12) A 2 H
C37 .3013(3) .2868(6) .4855(4) .059(2) Uiso d P .50 . 3 C
H37 .3363 .2922 .4928 .071 Uiso calc PR .50 . 3 H
C38 .26325(18) .3495(4) .4349(2) .0957(16) Uiso d . 1 B 3 C
H38 .2686 .3892 .4047 .115 Uiso calc PR .50 B 3 H
C39 .2127(3) .3431(6) .4366(4) .056(2) Uiso d P .50 B 3 C
H39 .1844 .3876 .4081 .068 Uiso calc PR .50 B 3 H
C40 .20576(14) .2807(3) .47456(18) .0541(10) Uiso d . 1 B 3 C
H40 .1712 .2763 .4686 .065 Uiso calc R 1 B 3 H
C41 .2441(3) .2196(6) .5232(4) .056(2) Uiso d P .50 . 3 C
H41 .2379 .1805 .5529 .068 Uiso calc PR .50 . 3 H
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 .5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl .1484 .1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Zr1 N2 . . 99.95(9) y
N1 Zr1 O1 . . 90.25(8) y
N2 Zr1 O1 . . 169.26(8) y
N1 Zr1 O2 . . 168.22(8) y
N2 Zr1 O2 . . 91.70(8) y
O1 Zr1 O2 . . 78.22(7) y
N1 Zr1 Cl2 . . 98.76(7) y
N2 Zr1 Cl2 . . 93.15(7) y
O1 Zr1 Cl2 . . 81.92(5) y
O2 Zr1 Cl2 . . 82.17(5) y
N1 Zr1 Cl1 . . 93.70(7) y
N2 Zr1 Cl1 . . 98.85(7) y
O1 Zr1 Cl1 . . 83.69(5) y
O2 Zr1 Cl1 . . 82.73(5) y
Cl2 Zr1 Cl1 . . 160.95(3) y
C32 O1 C29 . . 109.5(2) ?
C32 O1 Zr1 . . 125.45(16) ?
C29 O1 Zr1 . . 124.99(15) ?
C36A O2 C33 . . 104.6(3) ?
C36A O2 C36 . . 16.9(5) ?
C33 O2 C36 . . 110.7(4) ?
C36A O2 Zr1 . . 127.0(3) ?
C33 O2 Zr1 . . 127.11(16) ?
C36 O2 Zr1 . . 122.0(3) ?
C8 N1 C1 . . 112.9(2) ?
C8 N1 Zr1 . . 122.02(18) ?
C1 N1 Zr1 . . 125.07(17) ?
C22 N2 C15 . . 112.3(2) ?
C22 N2 Zr1 . . 123.13(17) ?
C15 N2 Zr1 . . 124.58(18) ?
N1 C1 C2 . . 114.1(2) ?
C7 C2 C3 . . 119.0(3) ?
C7 C2 C1 . . 120.8(3) ?
C3 C2 C1 . . 120.2(3) ?
C4 C3 C2 . . 120.0(3) ?
C5 C4 C3 . . 120.2(3) ?
C6 C5 C4 . . 120.4(3) ?
C5 C6 C7 . . 120.2(3) ?
C2 C7 C6 . . 120.3(3) ?
N1 C8 C9 . . 115.3(2) ?
C10 C9 C14 . . 118.3(3) ?
C10 C9 C8 . . 121.9(3) ?
C14 C9 C8 . . 119.8(3) ?
C9 C10 C11 . . 121.5(3) ?
C10 C11 C12 . . 119.8(3) ?
C13 C12 C11 . . 118.7(3) ?
C14 C13 C12 . . 120.7(3) ?
C13 C14 C9 . . 121.0(3) ?
N2 C15 C16 . . 114.7(2) ?
C21 C16 C17 . . 118.4(3) ?
C21 C16 C15 . . 120.6(3) ?
C17 C16 C15 . . 121.0(3) ?
C18 C17 C16 . . 121.4(3) ?
C19 C18 C17 . . 120.0(3) ?
C18 C19 C20 . . 120.0(4) ?
C19 C20 C21 . . 120.3(4) ?
C16 C21 C20 . . 119.8(3) ?
N2 C22 C23 . . 115.7(2) ?
C24 C23 C28 . . 118.7(3) ?
C24 C23 C22 . . 121.4(3) ?
C28 C23 C22 . . 119.8(3) ?
C23 C24 C25 . . 120.7(3) ?
C26 C25 C24 . . 119.9(3) ?
C27 C26 C25 . . 120.0(3) ?
C26 C27 C28 . . 120.0(3) ?
C27 C28 C23 . . 120.6(3) ?
O1 C29 C30 . . 105.4(2) ?
C29 C30 C31 . . 103.2(2) ?
C30 C31 C32 . . 102.6(3) ?
O1 C32 C31 . . 105.2(2) ?
O2 C33 C34 . . 103.9(4) ?
O2 C33 C34A . . 105.8(4) ?
C34 C33 C34A . . 17.3(5) ?
C33 C34 C35 . . 104.5(6) ?
C34 C35 C36 . . 101.9(7) ?
O2 C36 C35 . . 102.3(6) ?
C35A C34A C33 . . 104.6(5) ?
C34A C35A C36A . . 105.3(6) ?
O2 C36A C35A . . 103.3(5) ?
C40 C37 C38 7_556 . 128.0(6) ?
C37 C38 C39 . . 108.6(6) ?
C40 C39 C38 . . 123.6(6) ?
C39 C40 C41 . . 125.7(6) ?
C40 C41 C40 . 7_556 114.9(6) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zr1 N1 . 2.041(2) y
Zr1 N2 . 2.047(2) y
Zr1 O1 . 2.3158(17) y
Zr1 O2 . 2.3391(19) y
Zr1 Cl2 . 2.4853(8) y
Zr1 Cl1 . 2.5027(8) y
O1 C32 . 1.461(3) ?
O1 C29 . 1.465(3) ?
O2 C36A . 1.460(8) ?
O2 C33 . 1.465(3) ?
O2 C36 . 1.485(9) ?
N1 C8 . 1.466(3) ?
N1 C1 . 1.471(3) ?
N2 C22 . 1.468(3) ?
N2 C15 . 1.478(3) ?
C1 C2 . 1.519(4) ?
C2 C7 . 1.384(4) ?
C2 C3 . 1.393(4) ?
C3 C4 . 1.392(4) ?
C4 C5 . 1.374(5) ?
C5 C6 . 1.363(5) ?
C6 C7 . 1.397(4) ?
C8 C9 . 1.524(4) ?
C9 C10 . 1.377(4) ?
C9 C14 . 1.383(4) ?
C10 C11 . 1.381(4) ?
C11 C12 . 1.393(4) ?
C12 C13 . 1.380(4) ?
C13 C14 . 1.377(4) ?
C15 C16 . 1.512(4) ?
C16 C21 . 1.384(4) ?
C16 C17 . 1.386(4) ?
C17 C18 . 1.377(4) ?
C18 C19 . 1.359(5) ?
C19 C20 . 1.376(5) ?
C20 C21 . 1.398(5) ?
C22 C23 . 1.527(4) ?
C23 C24 . 1.382(4) ?
C23 C28 . 1.388(4) ?
C24 C25 . 1.385(4) ?
C25 C26 . 1.378(4) ?
C26 C27 . 1.377(4) ?
C27 C28 . 1.384(4) ?
C29 C30 . 1.511(4) ?
C30 C31 . 1.516(4) ?
C31 C32 . 1.522(4) ?
C33 C34 . 1.504(9) ?
C33 C34A . 1.525(8) ?
C34 C35 . 1.515(11) ?
C35 C36 . 1.516(12) ?
C34A C35A . 1.516(10) ?
C35A C36A . 1.545(11) ?
C37 C40 7_556 1.363(8) ?
C37 C38 . 1.409(8) ?
C38 C39 . 1.500(8) ?
C39 C40 . 1.286(8) ?
C40 C41 . 1.378(8) ?
C41 C40 7_556 1.442(8) ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
N1 Zr1 O1 C32 . . -58.0(2)
N2 Zr1 O1 C32 . . 104.0(5)
O2 Zr1 O1 C32 . . 124.5(2)
Cl2 Zr1 O1 C32 . . 40.8(2)
Cl1 Zr1 O1 C32 . . -151.7(2)
N1 Zr1 O1 C29 . . 119.1(2)
N2 Zr1 O1 C29 . . -78.9(5)
O2 Zr1 O1 C29 . . -58.44(19)
Cl2 Zr1 O1 C29 . . -142.1(2)
Cl1 Zr1 O1 C29 . . 25.42(19)
N1 Zr1 O2 C36A . . 127.0(6)
N2 Zr1 O2 C36A . . -44.7(5)
O1 Zr1 O2 C36A . . 139.1(5)
Cl2 Zr1 O2 C36A . . -137.6(5)
Cl1 Zr1 O2 C36A . . 54.0(5)
N1 Zr1 O2 C33 . . -67.9(5)
N2 Zr1 O2 C33 . . 120.4(2)
O1 Zr1 O2 C33 . . -55.8(2)
Cl2 Zr1 O2 C33 . . 27.5(2)
Cl1 Zr1 O2 C33 . . -140.9(2)
N1 Zr1 O2 C36 . . 107.4(6)
N2 Zr1 O2 C36 . . -64.3(5)
O1 Zr1 O2 C36 . . 119.4(5)
Cl2 Zr1 O2 C36 . . -157.3(5)
Cl1 Zr1 O2 C36 . . 34.4(5)
N2 Zr1 N1 C8 . . -36.9(2)
O1 Zr1 N1 C8 . . 139.8(2)
O2 Zr1 N1 C8 . . 151.6(3)
Cl2 Zr1 N1 C8 . . 57.9(2)
Cl1 Zr1 N1 C8 . . -136.53(19)
N2 Zr1 N1 C1 . . 145.9(2)
O1 Zr1 N1 C1 . . -37.5(2)
O2 Zr1 N1 C1 . . -25.7(5)
Cl2 Zr1 N1 C1 . . -119.3(2)
Cl1 Zr1 N1 C1 . . 46.2(2)
N1 Zr1 N2 C22 . . 147.7(2)
O1 Zr1 N2 C22 . . -14.0(6)
O2 Zr1 N2 C22 . . -34.0(2)
Cl2 Zr1 N2 C22 . . 48.3(2)
Cl1 Zr1 N2 C22 . . -116.9(2)
N1 Zr1 N2 C15 . . -32.7(2)
O1 Zr1 N2 C15 . . 165.6(3)
O2 Zr1 N2 C15 . . 145.6(2)
Cl2 Zr1 N2 C15 . . -132.1(2)
Cl1 Zr1 N2 C15 . . 62.7(2)
C8 N1 C1 C2 . . 53.0(3)
Zr1 N1 C1 C2 . . -129.5(2)
N1 C1 C2 C7 . . -117.4(3)
N1 C1 C2 C3 . . 62.2(4)
C7 C2 C3 C4 . . -1.3(4)
C1 C2 C3 C4 . . 179.1(2)
C2 C3 C4 C5 . . 1.1(5)
C3 C4 C5 C6 . . -.2(5)
C4 C5 C6 C7 . . -.4(5)
C3 C2 C7 C6 . . .6(4)
C1 C2 C7 C6 . . -179.8(3)
C5 C6 C7 C2 . . .2(5)
C1 N1 C8 C9 . . 56.3(3)
Zr1 N1 C8 C9 . . -121.2(2)
N1 C8 C9 C10 . . 43.9(4)
N1 C8 C9 C14 . . -138.5(3)
C14 C9 C10 C11 . . -1.0(5)
C8 C9 C10 C11 . . 176.7(3)
C9 C10 C11 C12 . . -1.4(5)
C10 C11 C12 C13 . . 2.2(5)
C11 C12 C13 C14 . . -.6(5)
C12 C13 C14 C9 . . -1.8(5)
C10 C9 C14 C13 . . 2.6(5)
C8 C9 C14 C13 . . -175.1(3)
C22 N2 C15 C16 . . 62.0(3)
Zr1 N2 C15 C16 . . -117.7(2)
N2 C15 C16 C21 . . 75.4(4)
N2 C15 C16 C17 . . -107.2(3)
C21 C16 C17 C18 . . 1.0(5)
C15 C16 C17 C18 . . -176.4(3)
C16 C17 C18 C19 . . -1.1(5)
C17 C18 C19 C20 . . .5(5)
C18 C19 C20 C21 . . .2(5)
C17 C16 C21 C20 . . -.3(5)
C15 C16 C21 C20 . . 177.1(3)
C19 C20 C21 C16 . . -.2(5)
C15 N2 C22 C23 . . 61.2(3)
Zr1 N2 C22 C23 . . -119.2(2)
N2 C22 C23 C24 . . 42.2(4)
N2 C22 C23 C28 . . -141.3(3)
C28 C23 C24 C25 . . -.8(4)
C22 C23 C24 C25 . . 175.7(3)
C23 C24 C25 C26 . . .3(4)
C24 C25 C26 C27 . . .9(5)
C25 C26 C27 C28 . . -1.5(5)
C26 C27 C28 C23 . . .9(5)
C24 C23 C28 C27 . . .2(4)
C22 C23 C28 C27 . . -176.4(3)
C32 O1 C29 C30 . . -10.9(3)
Zr1 O1 C29 C30 . . 171.60(18)
O1 C29 C30 C31 . . 30.2(3)
C29 C30 C31 C32 . . -37.4(3)
C29 O1 C32 C31 . . -12.9(3)
Zr1 O1 C32 C31 . . 164.62(18)
C30 C31 C32 O1 . . 31.2(3)
C36A O2 C33 C34 . . -20.1(7)
C36 O2 C33 C34 . . -3.5(7)
Zr1 O2 C33 C34 . . 172.2(5)
C36A O2 C33 C34A . . -37.9(7)
C36 O2 C33 C34A . . -21.3(7)
Zr1 O2 C33 C34A . . 154.4(4)
O2 C33 C34 C35 . . 27.3(7)
C34A C33 C34 C35 . . 126(2)
C33 C34 C35 C36 . . -40.5(9)
C36A O2 C36 C35 . . 50.1(17)
C33 O2 C36 C35 . . -21.4(9)
Zr1 O2 C36 C35 . . 162.7(5)
C34 C35 C36 O2 . . 37.1(9)
O2 C33 C34A C35A . . 19.4(6)
C34 C33 C34A C35A . . -66.7(19)
C33 C34A C35A C36A . . 5.1(8)
C33 O2 C36A C35A . . 40.4(7)
C36 O2 C36A C35A . . -73.2(18)
Zr1 O2 C36A C35A . . -151.8(4)
C34A C35A C36A O2 . . -27.7(9)
C40 C37 C38 C39 7_556 . 8.0(10)
C37 C38 C39 C40 . . -6.7(9)
C38 C39 C40 C41 . . 7.1(11)
C39 C40 C41 C40 . 7_556 -6.9(9)
