#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/37/2013779.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_2013779
loop_
_publ_author_name
'Nygren, Cara L.'
'Bragg, M. E. T.'
'Turner, John F. C.'
_publ_section_title
;trans-Dichloro-cis-bis(3,6-dimethylcarbazolyl)-cis-bis(tetrahydrofuran)zirconium(IV)
 benzene sesquisolvate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m4
_journal_page_last               m6
_journal_paper_doi               10.1107/S0108270103026258
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Zr Cl2 (C14 H12 N)2 (C4 H8 O)2], 1.5C6 H6'
_chemical_formula_moiety         'C36 H40 Cl2 N2 O2 Zr, 1.5C6 H6'
_chemical_formula_sum            'C45 H49 Cl2 N2 O2 Zr'
_chemical_formula_weight         811.98
_chemical_name_systematic
;
trans-dichloro-cis-Bis(3,6-dimethylcarbazolyl)-cis-
bis(tetrahydrofuran)zirconium(IV) benzene sesquisolvate
;
_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                 100.200(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.200(3)
_cell_length_b                   17.594(5)
_cell_length_c                   22.760(7)
_cell_measurement_reflns_used    21512
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.518
_cell_measurement_theta_min      2.336
_cell_volume                     4020(2)
_computing_cell_refinement       'SAINT (Bruker 1997)'
_computing_data_collection       'SMART (Bruker 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 'not measured'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'φ and 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  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            39916
_diffrn_reflns_theta_full        26.54
_diffrn_reflns_theta_max         26.54
_diffrn_reflns_theta_min         1.47
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.446
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_correction_T_min  0.891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1692
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.312
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         8342
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0347P)²+2.6992P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0850
_reflns_number_gt                6645
_reflns_number_total             8342
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fr1455.cif
_cod_data_source_block           I
_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 1527 2010-12-29 10:47:43Z saulius 

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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2013779
_cod_database_fobs_code          2013779
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_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
C1 0.4659(2) 0.89192(12) 0.17262(10) 0.0214(4) Uani d . 1 . . C
C2 0.3716(2) 0.91914(12) 0.12549(10) 0.0251(5) Uani d . 1 . . C
H2 0.2882 0.9381 0.1321 0.030 Uiso calc R 1 . . H
C3 0.4029(2) 0.91778(13) 0.06851(10) 0.0276(5) Uani d . 1 . . C
H3 0.3394 0.9366 0.0362 0.033 Uiso calc R 1 . . H
C4 0.5245(2) 0.88976(13) 0.05682(10) 0.0287(5) Uani d . 1 . . C
C5 0.6154(2) 0.86063(13) 0.10413(10) 0.0271(5) Uani d . 1 . . C
H5 0.6973 0.8400 0.0971 0.033 Uiso calc R 1 . . H
C6 0.5870(2) 0.86146(12) 0.16182(10) 0.0233(5) Uani d . 1 . . C
C7 0.6631(2) 0.83996(12) 0.21919(10) 0.0226(5) Uani d . 1 . . C
C8 0.7902(2) 0.80943(13) 0.23657(11) 0.0262(5) Uani d . 1 . . C
H8 0.8423 0.7965 0.2073 0.031 Uiso calc R 1 . . H
C9 0.8402(2) 0.79805(13) 0.29644(11) 0.0277(5) Uani d . 1 . . C
C10 0.7606(2) 0.81740(14) 0.33812(11) 0.0294(5) Uani d . 1 . . C
H10 0.7950 0.8097 0.3793 0.035 Uiso calc R 1 . . H
C11 0.6339(2) 0.84737(13) 0.32218(10) 0.0280(5) Uani d . 1 . . C
H11 0.5817 0.8593 0.3516 0.034 Uiso calc R 1 . . H
C12 0.5846(2) 0.85954(12) 0.26179(10) 0.0226(4) Uani d . 1 . . C
C13 0.5543(3) 0.89104(15) -0.00555(11) 0.0361(6) Uani d . 1 . . C
H13A 0.6485 0.9035 -0.0041 0.043 Uiso calc R 1 . . H
H13B 0.4986 0.9295 -0.0292 0.043 Uiso calc R 1 . . H
H13C 0.5353 0.8410 -0.0240 0.043 Uiso calc R 1 . . H
C14 0.9791(2) 0.76743(14) 0.31718(12) 0.0328(6) Uani d . 1 . . C
H14A 1.0052 0.7360 0.2856 0.039 Uiso calc R 1 . . H
H14B 0.9806 0.7365 0.3531 0.039 Uiso calc R 1 . . H
H14C 1.0416 0.8099 0.3263 0.039 Uiso calc R 1 . . H
C15 0.3208(2) 0.84825(12) 0.40328(9) 0.0205(4) Uani d . 1 . . C
C16 0.3361(2) 0.90844(13) 0.44364(10) 0.0243(5) Uani d . 1 . . C
H16 0.3453 0.9591 0.4305 0.029 Uiso calc R 1 . . H
C17 0.3378(2) 0.89278(13) 0.50352(10) 0.0279(5) Uani d . 1 . . C
H17 0.3496 0.9336 0.5313 0.033 Uiso calc R 1 . . H
C18 0.3226(2) 0.81894(14) 0.52464(10) 0.0282(5) Uani d . 1 . . C
C19 0.3059(2) 0.75964(13) 0.48401(10) 0.0255(5) Uani d . 1 . . C
H19 0.2946 0.7092 0.4973 0.031 Uiso calc R 1 . . H
C20 0.3054(2) 0.77369(12) 0.42376(10) 0.0216(4) Uani d . 1 . . C
C21 0.2932(2) 0.72475(12) 0.37210(9) 0.0212(4) Uani d . 1 . . C
C22 0.2707(2) 0.64663(12) 0.36406(10) 0.0251(5) Uani d . 1 . . C
H22 0.2631 0.6154 0.3973 0.030 Uiso calc R 1 . . H
C23 0.2593(2) 0.61472(12) 0.30770(11) 0.0259(5) Uani d . 1 . . C
C24 0.2747(2) 0.66227(12) 0.26004(10) 0.0250(5) Uani d . 1 . . C
H24 0.2694 0.6404 0.2215 0.030 Uiso calc R 1 . . H
C25 0.2973(2) 0.73980(12) 0.26656(10) 0.0227(5) Uani d . 1 . . C
H25 0.3080 0.7704 0.2334 0.027 Uiso calc R 1 . . H
C26 0.3040(2) 0.77174(12) 0.32332(9) 0.0201(4) Uani d . 1 . . C
C27 0.3247(3) 0.80463(16) 0.59030(11) 0.0422(7) Uani d . 1 . . C
H27A 0.2368 0.8159 0.5999 0.051 Uiso calc R 1 . . H
H27B 0.3916 0.8374 0.6140 0.051 Uiso calc R 1 . . H
H27C 0.3469 0.7513 0.5995 0.051 Uiso calc R 1 . . H
C28 0.2318(3) 0.53096(13) 0.29798(12) 0.0369(6) Uani d . 1 . . C
H28A 0.2784 0.5023 0.3324 0.044 Uiso calc R 1 . . H
H28B 0.2634 0.5144 0.2618 0.044 Uiso calc R 1 . . H
H28C 0.1358 0.5217 0.2934 0.044 Uiso calc R 1 . . H
C29 0.1924(2) 1.08382(15) 0.18600(12) 0.0339(6) Uani d . 1 . . C
H29A 0.1592 1.1250 0.2091 0.041 Uiso calc R 1 . . H
H29B 0.1191 1.0473 0.1730 0.041 Uiso calc R 1 . . H
C30 0.2444(3) 1.11541(15) 0.13323(12) 0.0367(6) Uani d . 1 . . C
H30A 0.1967 1.1626 0.1185 0.044 Uiso calc R 1 . . H
H30B 0.2348 1.0780 0.1003 0.044 Uiso calc R 1 . . H
C31 0.3895(3) 1.1313(2) 0.15750(16) 0.0671(11) Uani d . 1 . . C
H31A 0.4455 1.1144 0.1286 0.081 Uiso calc R 1 . . H
H31B 0.4035 1.1865 0.1645 0.081 Uiso calc R 1 . . H
C32 0.4255(3) 1.08971(16) 0.21354(12) 0.0393(6) Uani d . 1 . . C
H32A 0.4513 1.1255 0.2472 0.047 Uiso calc R 1 . . H
H32B 0.5015 1.0553 0.2117 0.047 Uiso calc R 1 . . H
C33 0.1831(3) 1.08688(14) 0.34367(12) 0.0337(6) Uani d . 1 . . C
H33A 0.2282 1.1177 0.3168 0.040 Uiso calc R 1 . . H
H33B 0.2328 1.0917 0.3850 0.040 Uiso calc R 1 . . H
C34 0.0398(3) 1.11117(16) 0.33974(13) 0.0438(7) Uani d . 1 . . C
H34A -0.0017 1.1235 0.2981 0.053 Uiso calc R 1 . . H
H34B 0.0324 1.1557 0.3655 0.053 Uiso calc R 1 . . H
C35 -0.0231(3) 1.04095(16) 0.36210(13) 0.0428(7) Uani d . 1 . . C
H35A -0.0080 1.0398 0.4063 0.051 Uiso calc R 1 . . H
H35B -0.1201 1.0394 0.3467 0.051 Uiso calc R 1 . . H
C36 0.0471(2) 0.97537(15) 0.33771(12) 0.0333(5) Uani d . 1 . . C
H36A 0.0653 0.9340 0.3675 0.040 Uiso calc R 1 . . H
H36B -0.0080 0.9549 0.3009 0.040 Uiso calc R 1 . . H
C37 0.1585(3) 0.41791(17) 0.02178(13) 0.0465(7) Uani d . 1 . . C
H37 0.1521 0.4700 0.0318 0.056 Uiso calc R 1 . . H
C38 0.0462(3) 0.37257(18) 0.01387(13) 0.0468(7) Uani d . 1 . . C
H38 -0.0372 0.3935 0.0185 0.056 Uiso calc R 1 . . H
C39 0.0552(3) 0.29698(18) -0.00076(13) 0.0476(7) Uani d . 1 . . C
H39 -0.0219 0.2657 -0.0061 0.057 Uiso calc R 1 . . H
C40 0.1761(3) 0.26690(18) -0.00755(13) 0.0501(7) Uani d . 1 . . C
H40 0.1825 0.2148 -0.0177 0.060 Uiso calc R 1 . . H
C41 0.2885(3) 0.31253(18) 0.00043(13) 0.0483(7) Uani d . 1 . . C
H41 0.3720 0.2917 -0.0043 0.058 Uiso calc R 1 . . H
C42 0.2794(3) 0.38791(17) 0.01514(13) 0.0431(7) Uani d . 1 . . C
H42 0.3565 0.4192 0.0207 0.052 Uiso calc R 1 . . H
C43 1.0435(3) 0.5026(3) 0.44678(16) 0.0689(11) Uani d . 1 . . C
H43 1.0736 0.5044 0.4096 0.083 Uiso calc R 1 . . H
C44 0.9926(3) 0.4360(2) 0.46506(18) 0.0689(10) Uani d . 1 . . C
H44 0.9878 0.3919 0.4408 0.083 Uiso calc R 1 . . H
C45 0.9491(3) 0.4339(2) 0.51847(19) 0.0704(10) Uani d . 1 . . C
H45 0.9136 0.3881 0.5314 0.084 Uiso calc R 1 . . H
Cl1 0.12403(5) 0.89868(3) 0.21157(2) 0.02728(13) Uani d . 1 . . Cl
Cl2 0.48740(6) 1.01537(3) 0.34798(3) 0.03082(13) Uani d . 1 . . Cl
N1 0.46165(17) 0.89218(10) 0.23456(8) 0.0214(4) Uani d . 1 . . N
N2 0.31897(17) 0.84922(10) 0.34076(8) 0.0203(4) Uani d . 1 . . N
O1 0.30721(14) 1.04568(8) 0.22171(7) 0.0256(3) Uani d . 1 . . O
O2 0.17284(15) 1.00721(9) 0.32473(7) 0.0273(3) Uani d . 1 . . O
Zr1 0.321098(19) 0.941763(11) 0.281043(9) 0.01926(6) Uani d . 1 . . Zr
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'
O O 0.0106 0.0060 '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_site_symmetry_1
_geom_angle
_geom_angle_publ_flag
C2 C1 C6 . 120.3(2) ?
C2 C1 N1 . 128.8(2) ?
C6 C1 N1 . 110.93(18) ?
C3 C2 C1 . 118.1(2) ?
C3 C2 H2 . 120.9 ?
C1 C2 H2 . 120.9 ?
C2 C3 C4 . 122.7(2) ?
C2 C3 H3 . 118.7 ?
C4 C3 H3 . 118.7 ?
C5 C4 C3 . 118.3(2) ?
C5 C4 C13 . 121.3(2) ?
C3 C4 C13 . 120.5(2) ?
C4 C5 C6 . 120.3(2) ?
C4 C5 H5 . 119.8 ?
C6 C5 H5 . 119.8 ?
C5 C6 C1 . 120.3(2) ?
C5 C6 C7 . 132.8(2) ?
C1 C6 C7 . 106.80(19) ?
C8 C7 C12 . 120.9(2) ?
C8 C7 C6 . 132.9(2) ?
C12 C7 C6 . 106.19(19) ?
C9 C8 C7 . 119.8(2) ?
C9 C8 H8 . 120.1 ?
C7 C8 H8 . 120.1 ?
C8 C9 C10 . 118.5(2) ?
C8 C9 C14 . 121.4(2) ?
C10 C9 C14 . 120.0(2) ?
C11 C10 C9 . 122.9(2) ?
C11 C10 H10 . 118.5 ?
C9 C10 H10 . 118.5 ?
C10 C11 C12 . 118.3(2) ?
C10 C11 H11 . 120.9 ?
C12 C11 H11 . 120.9 ?
C11 C12 C7 . 119.5(2) ?
C11 C12 N1 . 129.0(2) ?
C7 C12 N1 . 111.44(19) ?
C4 C13 H13A . 109.5 ?
C4 C13 H13B . 109.5 ?
H13A C13 H13B . 109.5 ?
C4 C13 H13C . 109.5 ?
H13A C13 H13C . 109.5 ?
H13B C13 H13C . 109.5 ?
C9 C14 H14A . 109.5 ?
C9 C14 H14B . 109.5 ?
H14A C14 H14B . 109.5 ?
C9 C14 H14C . 109.5 ?
H14A C14 H14C . 109.5 ?
H14B C14 H14C . 109.5 ?
C16 C15 C20 . 119.7(2) ?
C16 C15 N2 . 129.20(19) ?
C20 C15 N2 . 111.09(18) ?
C17 C16 C15 . 118.5(2) ?
C17 C16 H16 . 120.7 ?
C15 C16 H16 . 120.7 ?
C16 C17 C18 . 122.5(2) ?
C16 C17 H17 . 118.8 ?
C18 C17 H17 . 118.8 ?
C19 C18 C17 . 118.5(2) ?
C19 C18 C27 . 120.9(2) ?
C17 C18 C27 . 120.6(2) ?
C18 C19 C20 . 120.2(2) ?
C18 C19 H19 . 119.9 ?
C20 C19 H19 . 119.9 ?
C19 C20 C15 . 120.6(2) ?
C19 C20 C21 . 132.9(2) ?
C15 C20 C21 . 106.50(19) ?
C22 C21 C26 . 120.6(2) ?
C22 C21 C20 . 132.8(2) ?
C26 C21 C20 . 106.56(19) ?
C23 C22 C21 . 120.2(2) ?
C23 C22 H22 . 119.9 ?
C21 C22 H22 . 119.9 ?
C22 C23 C24 . 118.2(2) ?
C22 C23 C28 . 120.9(2) ?
C24 C23 C28 . 120.9(2) ?
C25 C24 C23 . 122.9(2) ?
C25 C24 H24 . 118.5 ?
C23 C24 H24 . 118.5 ?
C24 C25 C26 . 118.3(2) ?
C24 C25 H25 . 120.9 ?
C26 C25 H25 . 120.9 ?
C25 C26 C21 . 119.7(2) ?
C25 C26 N2 . 128.95(19) ?
C21 C26 N2 . 111.33(18) ?
C18 C27 H27A . 109.5 ?
C18 C27 H27B . 109.5 ?
H27A C27 H27B . 109.5 ?
C18 C27 H27C . 109.5 ?
H27A C27 H27C . 109.5 ?
H27B C27 H27C . 109.5 ?
C23 C28 H28A . 109.5 ?
C23 C28 H28B . 109.5 ?
H28A C28 H28B . 109.5 ?
C23 C28 H28C . 109.5 ?
H28A C28 H28C . 109.5 ?
H28B C28 H28C . 109.5 ?
O1 C29 C30 . 104.60(19) ?
O1 C29 H29A . 110.8 ?
C30 C29 H29A . 110.8 ?
O1 C29 H29B . 110.8 ?
C30 C29 H29B . 110.8 ?
H29A C29 H29B . 108.9 ?
C29 C30 C31 . 103.7(2) ?
C29 C30 H30A . 111.0 ?
C31 C30 H30A . 111.0 ?
C29 C30 H30B . 111.0 ?
C31 C30 H30B . 111.0 ?
H30A C30 H30B . 109.0 ?
C32 C31 C30 . 107.8(2) ?
C32 C31 H31A . 110.1 ?
C30 C31 H31A . 110.1 ?
C32 C31 H31B . 110.1 ?
C30 C31 H31B . 110.1 ?
H31A C31 H31B . 108.5 ?
C31 C32 O1 . 106.8(2) ?
C31 C32 H32A . 110.4 ?
O1 C32 H32A . 110.4 ?
C31 C32 H32B . 110.4 ?
O1 C32 H32B . 110.4 ?
H32A C32 H32B . 108.6 ?
O2 C33 C34 . 103.6(2) ?
O2 C33 H33A . 111.0 ?
C34 C33 H33A . 111.0 ?
O2 C33 H33B . 111.0 ?
C34 C33 H33B . 111.0 ?
H33A C33 H33B . 109.0 ?
C33 C34 C35 . 102.2(2) ?
C33 C34 H34A . 111.3 ?
C35 C34 H34A . 111.3 ?
C33 C34 H34B . 111.3 ?
C35 C34 H34B . 111.3 ?
H34A C34 H34B . 109.2 ?
C36 C35 C34 . 104.0(2) ?
C36 C35 H35A . 111.0 ?
C34 C35 H35A . 111.0 ?
C36 C35 H35B . 111.0 ?
C34 C35 H35B . 111.0 ?
H35A C35 H35B . 109.0 ?
O2 C36 C35 . 105.6(2) ?
O2 C36 H36A . 110.6 ?
C35 C36 H36A . 110.6 ?
O2 C36 H36B . 110.6 ?
C35 C36 H36B . 110.6 ?
H36A C36 H36B . 108.8 ?
C42 C37 C38 . 120.2(3) ?
C42 C37 H37 . 119.9 ?
C38 C37 H37 . 119.9 ?
C39 C38 C37 . 120.0(3) ?
C39 C38 H38 . 120.0 ?
C37 C38 H38 . 120.0 ?
C40 C39 C38 . 119.9(3) ?
C40 C39 H39 . 120.1 ?
C38 C39 H39 . 120.1 ?
C39 C40 C41 . 120.0(3) ?
C39 C40 H40 . 120.0 ?
C41 C40 H40 . 120.0 ?
C42 C41 C40 . 120.0(3) ?
C42 C41 H41 . 120.0 ?
C40 C41 H41 . 120.0 ?
C37 C42 C41 . 119.9(3) ?
C37 C42 H42 . 120.0 ?
C41 C42 H42 . 120.0 ?
C45 C43 C44 3_766 120.5(4) ?
C45 C43 H43 3_766 119.7 ?
C44 C43 H43 . 119.7 ?
C45 C44 C43 . 119.5(4) ?
C45 C44 H44 . 120.3 ?
C43 C44 H44 . 120.3 ?
C43 C45 C44 3_766 120.0(4) ?
C43 C45 H45 3_766 120.0 ?
C44 C45 H45 . 120.0 ?
C1 N1 C12 . 104.63(17) ?
C1 N1 Zr1 . 129.90(14) ?
C12 N1 Zr1 . 125.02(14) ?
C15 N2 C26 . 104.50(16) ?
C15 N2 Zr1 . 130.60(14) ?
C26 N2 Zr1 . 124.73(14) ?
C29 O1 C32 . 106.36(17) ?
C29 O1 Zr1 . 131.35(13) ?
C32 O1 Zr1 . 122.28(14) ?
C33 O2 C36 . 108.89(17) ?
C33 O2 Zr1 . 126.65(14) ?
C36 O2 Zr1 . 124.46(13) ?
N1 Zr1 N2 . 95.08(7) yes
N1 Zr1 O1 . 90.64(6) ?
N2 Zr1 O1 . 174.27(6) ?
N1 Zr1 O2 . 173.40(6) ?
N2 Zr1 O2 . 91.46(6) ?
O1 Zr1 O2 . 82.83(6) yes
N1 Zr1 Cl2 . 94.21(5) ?
N2 Zr1 Cl2 . 95.28(5) ?
O1 Zr1 Cl2 . 84.66(5) ?
O2 Zr1 Cl2 . 84.29(5) ?
N1 Zr1 Cl1 . 95.80(5) ?
N2 Zr1 Cl1 . 94.34(5) ?
O1 Zr1 Cl1 . 84.68(4) ?
O2 Zr1 Cl1 . 84.57(5) ?
Cl2 Zr1 Cl1 . 165.44(2) yes
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
C1 C2 . 1.393(3) ?
C1 C6 . 1.407(3) ?
C1 N1 . 1.418(3) ?
C2 C3 . 1.389(3) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.404(3) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.388(3) ?
C4 C13 . 1.504(3) ?
C5 C6 . 1.394(3) ?
C5 H5 . 0.9500 ?
C6 C7 . 1.446(3) ?
C7 C8 . 1.394(3) ?
C7 C12 . 1.405(3) ?
C8 C9 . 1.382(3) ?
C8 H8 . 0.9500 ?
C9 C10 . 1.395(3) ?
C9 C14 . 1.512(3) ?
C10 C11 . 1.384(3) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.394(3) ?
C11 H11 . 0.9500 ?
C12 N1 . 1.419(3) ?
C13 H13A . 0.9800 ?
C13 H13B . 0.9800 ?
C13 H13C . 0.9800 ?
C14 H14A . 0.9800 ?
C14 H14B . 0.9800 ?
C14 H14C . 0.9800 ?
C15 C16 . 1.392(3) ?
C15 C20 . 1.410(3) ?
C15 N2 . 1.420(3) ?
C16 C17 . 1.388(3) ?
C16 H16 . 0.9500 ?
C17 C18 . 1.403(3) ?
C17 H17 . 0.9500 ?
C18 C19 . 1.385(3) ?
C18 C27 . 1.512(3) ?
C19 C20 . 1.392(3) ?
C19 H19 . 0.9500 ?
C20 C21 . 1.445(3) ?
C21 C22 . 1.400(3) ?
C21 C26 . 1.404(3) ?
C22 C23 . 1.386(3) ?
C22 H22 . 0.9500 ?
C23 C24 . 1.401(3) ?
C23 C28 . 1.509(3) ?
C24 C25 . 1.387(3) ?
C24 H24 . 0.9500 ?
C25 C26 . 1.399(3) ?
C25 H25 . 0.9500 ?
C26 N2 . 1.420(3) ?
C27 H27A . 0.9800 ?
C27 H27B . 0.9800 ?
C27 H27C . 0.9800 ?
C28 H28A . 0.9800 ?
C28 H28B . 0.9800 ?
C28 H28C . 0.9800 ?
C29 O1 . 1.465(3) ?
C29 C30 . 1.503(3) ?
C29 H29A . 0.9900 ?
C29 H29B . 0.9900 ?
C30 C31 . 1.511(4) ?
C30 H30A . 0.9900 ?
C30 H30B . 0.9900 ?
C31 C32 . 1.460(4) ?
C31 H31A . 0.9900 ?
C31 H31B . 0.9900 ?
C32 O1 . 1.473(3) ?
C32 H32A . 0.9900 ?
C32 H32B . 0.9900 ?
C33 O2 . 1.465(3) ?
C33 C34 . 1.511(4) ?
C33 H33A . 0.9900 ?
C33 H33B . 0.9900 ?
C34 C35 . 1.521(4) ?
C34 H34A . 0.9900 ?
C34 H34B . 0.9900 ?
C35 C36 . 1.514(3) ?
C35 H35A . 0.9900 ?
C35 H35B . 0.9900 ?
C36 O2 . 1.477(3) ?
C36 H36A . 0.9900 ?
C36 H36B . 0.9900 ?
C37 C42 . 1.374(4) ?
C37 C38 . 1.381(4) ?
C37 H37 . 0.9500 ?
C38 C39 . 1.378(4) ?
C38 H38 . 0.9500 ?
C39 C40 . 1.376(4) ?
C39 H39 . 0.9500 ?
C40 C41 . 1.385(4) ?
C40 H40 . 0.9500 ?
C41 C42 . 1.375(4) ?
C41 H41 . 0.9500 ?
C42 H42 . 0.9500 ?
C43 C45 3_766 1.364(6) ?
C43 C44 . 1.375(5) ?
C43 H43 . 0.9500 ?
C44 C45 . 1.366(5) ?
C44 H44 . 0.9500 ?
C45 C43 3_766 1.364(6) ?
C45 H45 . 0.9500 ?
Cl1 Zr1 . 2.4473(7) yes
Cl2 Zr1 . 2.4413(7) yes
N1 Zr1 . 2.1148(18) yes
N2 Zr1 . 2.1236(18) yes
O1 Zr1 . 2.2624(15) yes
O2 Zr1 . 2.2659(15) yes
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
C6 C1 C2 C3 . . -2.3(3)
N1 C1 C2 C3 . . 175.1(2)
C1 C2 C3 C4 . . 0.5(3)
C2 C3 C4 C5 . . 1.6(3)
C2 C3 C4 C13 . . -178.8(2)
C3 C4 C5 C6 . . -1.8(3)
C13 C4 C5 C6 . . 178.6(2)
C4 C5 C6 C1 . . -0.1(3)
C4 C5 C6 C7 . . -175.8(2)
C2 C1 C6 C5 . . 2.2(3)
N1 C1 C6 C5 . . -175.72(19)
C2 C1 C6 C7 . . 178.89(19)
N1 C1 C6 C7 . . 1.0(2)
C5 C6 C7 C8 . . -1.6(4)
C1 C6 C7 C8 . . -177.7(2)
C5 C6 C7 C12 . . 175.4(2)
C1 C6 C7 C12 . . -0.8(2)
C12 C7 C8 C9 . . 0.1(3)
C6 C7 C8 C9 . . 176.7(2)
C7 C8 C9 C10 . . 0.3(3)
C7 C8 C9 C14 . . -178.0(2)
C8 C9 C10 C11 . . 0.1(4)
C14 C9 C10 C11 . . 178.4(2)
C9 C10 C11 C12 . . -0.8(4)
C10 C11 C12 C7 . . 1.2(3)
C10 C11 C12 N1 . . -177.1(2)
C8 C7 C12 C11 . . -0.9(3)
C6 C7 C12 C11 . . -178.2(2)
C8 C7 C12 N1 . . 177.71(19)
C6 C7 C12 N1 . . 0.3(2)
C20 C15 C16 C17 . . 0.9(3)
N2 C15 C16 C17 . . -178.4(2)
C15 C16 C17 C18 . . -0.9(3)
C16 C17 C18 C19 . . 0.2(4)
C16 C17 C18 C27 . . -179.8(2)
C17 C18 C19 C20 . . 0.6(3)
C27 C18 C19 C20 . . -179.4(2)
C18 C19 C20 C15 . . -0.5(3)
C18 C19 C20 C21 . . 178.5(2)
C16 C15 C20 C19 . . -0.2(3)
N2 C15 C20 C19 . . 179.26(18)
C16 C15 C20 C21 . . -179.47(19)
N2 C15 C20 C21 . . 0.0(2)
C19 C20 C21 C22 . . 3.9(4)
C15 C20 C21 C22 . . -176.9(2)
C19 C20 C21 C26 . . -178.2(2)
C15 C20 C21 C26 . . 0.9(2)
C26 C21 C22 C23 . . 0.3(3)
C20 C21 C22 C23 . . 177.9(2)
C21 C22 C23 C24 . . 1.8(3)
C21 C22 C23 C28 . . -178.6(2)
C22 C23 C24 C25 . . -1.7(3)
C28 C23 C24 C25 . . 178.6(2)
C23 C24 C25 C26 . . -0.5(3)
C24 C25 C26 C21 . . 2.6(3)
C24 C25 C26 N2 . . -176.4(2)
C22 C21 C26 C25 . . -2.5(3)
C20 C21 C26 C25 . . 179.30(18)
C22 C21 C26 N2 . . 176.60(18)
C20 C21 C26 N2 . . -1.6(2)
O1 C29 C30 C31 . . -30.1(3)
C29 C30 C31 C32 . . 16.6(4)
C30 C31 C32 O1 . . 3.2(4)
O2 C33 C34 C35 . . 38.7(3)
C33 C34 C35 C36 . . -36.7(3)
C34 C35 C36 O2 . . 21.0(3)
C42 C37 C38 C39 . . 0.0(4)
C37 C38 C39 C40 . . -0.1(4)
C38 C39 C40 C41 . . 0.1(5)
C39 C40 C41 C42 . . 0.0(5)
C38 C37 C42 C41 . . 0.2(4)
C40 C41 C42 C37 . . -0.1(4)
C45 C43 C44 C45 3_766 . 0.1(6)
C43 C44 C45 C43 . 3_766 -0.1(6)
C2 C1 N1 C12 . . -178.5(2)
C6 C1 N1 C12 . . -0.8(2)
C2 C1 N1 Zr1 . . -6.0(3)
C6 C1 N1 Zr1 . . 171.64(14)
C11 C12 N1 C1 . . 178.7(2)
C7 C12 N1 C1 . . 0.3(2)
C11 C12 N1 Zr1 . . 5.7(3)
C7 C12 N1 Zr1 . . -172.65(14)
C16 C15 N2 C26 . . 178.5(2)
C20 C15 N2 C26 . . -0.9(2)
C16 C15 N2 Zr1 . . -6.2(3)
C20 C15 N2 Zr1 . . 174.36(14)
C25 C26 N2 C15 . . -179.4(2)
C21 C26 N2 C15 . . 1.6(2)
C25 C26 N2 Zr1 . . 4.9(3)
C21 C26 N2 Zr1 . . -174.09(13)
C30 C29 O1 C32 . . 32.9(3)
C30 C29 O1 Zr1 . . -147.95(16)
C31 C32 O1 C29 . . -22.5(3)
C31 C32 O1 Zr1 . . 158.2(2)
C34 C33 O2 C36 . . -26.5(3)
C34 C33 O2 Zr1 . . 152.48(16)
C35 C36 O2 C33 . . 3.4(3)
C35 C36 O2 Zr1 . . -175.66(15)
C1 N1 Zr1 N2 . . 139.67(18)
C12 N1 Zr1 N2 . . -49.26(17)
C1 N1 Zr1 O1 . . -39.95(18)
C12 N1 Zr1 O1 . . 131.12(16)
C1 N1 Zr1 Cl2 . . -124.64(17)
C12 N1 Zr1 Cl2 . . 46.43(16)
C1 N1 Zr1 Cl1 . . 44.77(18)
C12 N1 Zr1 Cl1 . . -144.17(16)
C15 N2 Zr1 N1 . . 136.55(17)
C26 N2 Zr1 N1 . . -48.98(16)
C15 N2 Zr1 O2 . . -42.56(18)
C26 N2 Zr1 O2 . . 131.91(16)
C15 N2 Zr1 Cl2 . . 41.84(17)
C26 N2 Zr1 Cl2 . . -143.69(15)
C15 N2 Zr1 Cl1 . . -127.22(17)
C26 N2 Zr1 Cl1 . . 47.25(16)
C29 O1 Zr1 N1 . . 126.9(2)
C32 O1 Zr1 N1 . . -54.14(18)
C29 O1 Zr1 O2 . . -54.07(19)
C32 O1 Zr1 O2 . . 124.93(18)
C29 O1 Zr1 Cl2 . . -138.97(19)
C32 O1 Zr1 Cl2 . . 40.03(17)
C29 O1 Zr1 Cl1 . . 31.10(19)
C32 O1 Zr1 Cl1 . . -149.90(18)
C33 O2 Zr1 N2 . . 132.17(17)
C36 O2 Zr1 N2 . . -48.97(17)
C33 O2 Zr1 O1 . . -48.30(17)
C36 O2 Zr1 O1 . . 130.56(17)
C33 O2 Zr1 Cl2 . . 37.01(17)
C36 O2 Zr1 Cl2 . . -144.13(16)
C33 O2 Zr1 Cl1 . . -133.60(17)
C36 O2 Zr1 Cl1 . . 45.26(16)
