#------------------------------------------------------------------------------
#$Date: 2023-07-26 01:52:49 +0300 (Wed, 26 Jul 2023) $
#$Revision: 285338 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/35/7713563.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_7713563
loop_
_publ_author_name
'Xu, Hanhua'
'Lv, Ze-Jie'
'Wei, Junnian'
'Xi, Zhenfeng'
_publ_section_title
;
 N-Aryloxide-Amidinate Group 4 Metal Complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01767B
_journal_year                    2023
_chemical_formula_moiety         '2(C24 H31 Cl N2 O2 Zr)'
_chemical_formula_sum            'C48 H62 Cl2 N4 O4 Zr2'
_chemical_formula_weight         1012.35
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-11-24
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-11-29 deposited with the CCDC.	2023-07-25 downloaded from the CCDC.
;
_cell_angle_alpha                101.875(2)
_cell_angle_beta                 109.119(2)
_cell_angle_gamma                104.700(2)
_cell_formula_units_Z            2
_cell_length_a                   12.3616(3)
_cell_length_b                   13.1320(3)
_cell_length_c                   16.7306(4)
_cell_measurement_reflns_used    27867
_cell_measurement_temperature    179.99(10)
_cell_measurement_theta_max      30.0990
_cell_measurement_theta_min      2.6700
_cell_volume                     2354.85(11)
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      179.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -79.00 -44.00   0.50    0.50    --   -8.20 -38.00-120.00   70
  2  ω    -30.00  98.00   0.50    0.50    --    8.20  77.00  60.00  256
  3  ω    -49.00 -11.00   0.50    0.50    --    8.20 -38.00  60.00   76
  4  ω    -12.00  14.00   0.50    0.50    --    8.20  57.00 -60.00   52
  5  ω     53.00  79.00   0.50    0.50    --    8.20  57.00 -60.00   52
  6  ω    -81.00  37.00   0.50    0.50    --    8.20 -57.00   0.00  236
  7  ω    -26.00  11.00   0.50    0.50    --    8.20 -77.00-120.00   74
  8  ω    -80.00  31.00   0.50    0.50    --    8.20 -77.00 -30.00  222
  9  ω    -18.00  88.00   0.50    0.50    --    8.20  57.00-150.00  212
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0359272000
_diffrn_orient_matrix_UB_12      -0.0340140000
_diffrn_orient_matrix_UB_13      -0.0023228000
_diffrn_orient_matrix_UB_21      -0.0537898000
_diffrn_orient_matrix_UB_22      -0.0476761000
_diffrn_orient_matrix_UB_23      -0.0219463000
_diffrn_orient_matrix_UB_31      -0.0031498000
_diffrn_orient_matrix_UB_32      0.0058656000
_diffrn_orient_matrix_UB_33      -0.0418310000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            41430
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.560
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.603
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.15832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         10762
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0240
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0312P)²+1.0691P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0639
_refine_ls_wR_factor_ref         0.0650
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9822
_reflns_number_total             10762
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01767b2.cif
_cod_data_source_block           exp_9747
_cod_original_cell_volume        2354.84(10)
_cod_database_code               7713563
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H O N Zr Cl'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.994
_shelx_estimated_absorpt_t_min   0.988
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C11(H11A,H11B), C39(H39A,H39B), C43(H43A,H43B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C22(H22), C7(H7), C6(H6), C36(H36), C21(H21), C50(H50), C34(H34),
 C20(H20), C35(H35), C48(H48), C49(H49)
2.c Idealised Me refined as rotating group:
 C58(H58A,H58B,H58C), C16(H16A,H16B,H16C), C44(H44A,H44B,H44C), C30(H30A,H30B,
 H30C), C31(H31A,H31B,H31C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C53(H53A,
 H53B,H53C), C54(H54A,H54B,H54C), C25(H25A,H25B,H25C), C55(H55A,H55B,H55C),
 C32(H32A,H32B,H32C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.363
_oxdiff_exptl_absorpt_empirical_full_min 0.543
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.52002(2) 0.12957(2) 0.01380(2) 0.01555(4) Uani 1 1 d . . . . .
Zr2 Zr 0.63781(2) 0.09262(2) 0.50632(2) 0.01584(4) Uani 1 1 d . . . . .
Cl3 Cl 0.52957(4) 0.21539(3) -0.10305(3) 0.02564(8) Uani 1 1 d . . . . .
Cl4 Cl 0.70685(4) 0.00212(3) 0.39864(3) 0.02690(9) Uani 1 1 d . . . . .
O28 O 0.40290(10) 0.19671(8) 0.03619(8) 0.0226(2) Uani 1 1 d . . . . .
O23 O 0.67856(9) 0.23481(8) 0.10537(7) 0.0216(2) Uani 1 1 d . . . . .
O56 O 0.79559(9) 0.15649(9) 0.60848(7) 0.0206(2) Uani 1 1 d . . . . .
O51 O 0.62011(10) 0.21032(9) 0.45287(8) 0.0234(2) Uani 1 1 d . . . . .
N42 N 0.43862(11) 0.08182(10) 0.48443(8) 0.0183(2) Uani 1 1 d . . . . .
N40 N 0.58476(11) 0.14771(10) 0.61963(8) 0.0193(2) Uani 1 1 d . . . . .
N12 N 0.37469(11) -0.01392(10) 0.03102(9) 0.0195(3) Uani 1 1 d . . . . .
N14 N 0.56394(12) 0.03936(10) 0.11944(8) 0.0196(3) Uani 1 1 d . . . . .
C10 C 0.30741(14) 0.18983(13) 0.06094(10) 0.0207(3) Uani 1 1 d . . . . .
C18 C 0.78405(13) 0.24160(12) 0.17048(10) 0.0188(3) Uani 1 1 d . . . . .
C9 C 0.28719(14) 0.28708(13) 0.09738(11) 0.0224(3) Uani 1 1 d . . . . .
C5 C 0.23088(14) 0.08417(13) 0.05047(11) 0.0227(3) Uani 1 1 d . . . . .
C8 C 0.19139(15) 0.27259(14) 0.12545(12) 0.0278(3) Uani 1 1 d . . . . .
H8 H 0.175288 0.336229 0.149913 0.033 Uiso 1 1 calc R U . . .
C13 C 0.45082(14) 0.01746(11) 0.11666(10) 0.0197(3) Uani 1 1 d . . . . .
C45 C 0.42121(14) 0.22065(13) 0.39990(11) 0.0231(3) Uani 1 1 d . . . . .
C17 C 0.78251(14) 0.16103(12) 0.21408(10) 0.0210(3) Uani 1 1 d . . . . .
C15 C 0.66830(15) 0.07438(14) 0.20475(11) 0.0284(4) Uani 1 1 d . . . . .
H15A H 0.688188 0.008168 0.214094 0.034 Uiso 1 1 calc R U . . .
H15B H 0.643770 0.103820 0.252843 0.034 Uiso 1 1 calc R U . . .
C57 C 1.03878(15) 0.14687(14) 0.68514(11) 0.0277(3) Uani 1 1 d . . . . .
C22 C 0.89015(15) 0.16705(14) 0.27983(12) 0.0276(3) Uani 1 1 d . . . . .
H22 H 0.889024 0.112609 0.309467 0.033 Uiso 1 1 calc R U . . .
C41 C 0.48766(13) 0.16033(12) 0.56813(10) 0.0193(3) Uani 1 1 d . . . . .
C37 C 0.96420(14) 0.17318(12) 0.73907(11) 0.0233(3) Uani 1 1 d . . . . .
C7 C 0.11863(15) 0.16909(15) 0.11914(12) 0.0300(4) Uani 1 1 d . . . . .
H7 H 0.055504 0.162811 0.140361 0.036 Uiso 1 1 calc R U . . .
C46 C 0.54701(14) 0.26872(12) 0.42427(10) 0.0208(3) Uani 1 1 d . . . . .
C33 C 0.78078(14) 0.20500(12) 0.74942(10) 0.0208(3) Uani 1 1 d . . . . .
C58 C 0.97392(16) 0.02747(14) 0.62025(12) 0.0318(4) Uani 1 1 d . . . . .
H58A H 0.958112 -0.023986 0.653395 0.048 Uiso 1 1 calc R U . . .
H58B H 1.025973 0.008309 0.590735 0.048 Uiso 1 1 calc R U . . .
H58C H 0.896385 0.022087 0.575323 0.048 Uiso 1 1 calc R U . . .
C38 C 0.84647(13) 0.17839(11) 0.69871(10) 0.0193(3) Uani 1 1 d . . . . .
C6 C 0.13864(15) 0.07505(14) 0.08173(12) 0.0275(3) Uani 1 1 d . . . . .
H6 H 0.089193 0.004021 0.077386 0.033 Uiso 1 1 calc R U . . .
C11 C 0.24663(14) -0.02049(12) 0.00507(11) 0.0239(3) Uani 1 1 d . . . . .
H11A H 0.202246 -0.083447 0.019426 0.029 Uiso 1 1 calc R U . . .
H11B H 0.208781 -0.036281 -0.060297 0.029 Uiso 1 1 calc R U . . .
C47 C 0.59856(15) 0.37571(13) 0.42088(10) 0.0234(3) Uani 1 1 d . . . . .
C16 C 0.41740(16) 0.02855(14) 0.19499(11) 0.0282(3) Uani 1 1 d . . . . .
H16A H 0.434174 0.107014 0.224052 0.042 Uiso 1 1 calc R U . . .
H16B H 0.465686 -0.000858 0.237365 0.042 Uiso 1 1 calc R U . . .
H16C H 0.330350 -0.013200 0.175133 0.042 Uiso 1 1 calc R U . . .
C19 C 0.89365(14) 0.33021(12) 0.19422(10) 0.0210(3) Uani 1 1 d . . . . .
C36 C 1.00935(15) 0.19213(14) 0.83094(11) 0.0288(4) Uani 1 1 d . . . . .
H36 H 1.087627 0.188217 0.859957 0.035 Uiso 1 1 calc R U . . .
C39 C 0.66140(14) 0.22383(13) 0.70995(10) 0.0238(3) Uani 1 1 d . . . . .
H39A H 0.616306 0.213953 0.748615 0.029 Uiso 1 1 calc R U . . .
H39B H 0.678737 0.301158 0.708576 0.029 Uiso 1 1 calc R U . . .
C21 C 0.99803(15) 0.25098(15) 0.30228(12) 0.0321(4) Uani 1 1 d . . . . .
H21 H 1.071444 0.254159 0.346607 0.039 Uiso 1 1 calc R U . . .
C29 C 0.36499(16) 0.40214(13) 0.10332(12) 0.0283(4) Uani 1 1 d . . . . .
C50 C 0.34469(16) 0.27875(15) 0.37035(13) 0.0324(4) Uani 1 1 d . . . . .
H50 H 0.259124 0.246078 0.352596 0.039 Uiso 1 1 calc R U . . .
C34 C 0.83065(15) 0.22314(13) 0.84099(11) 0.0261(3) Uani 1 1 d . . . . .
H34 H 0.786329 0.240158 0.875618 0.031 Uiso 1 1 calc R U . . .
C43 C 0.36542(14) 0.10664(13) 0.40576(11) 0.0244(3) Uani 1 1 d . . . . .
H43A H 0.284219 0.099621 0.406685 0.029 Uiso 1 1 calc R U . . .
H43B H 0.352622 0.049913 0.351151 0.029 Uiso 1 1 calc R U . . .
C20 C 0.99856(15) 0.33091(14) 0.25954(12) 0.0280(3) Uani 1 1 d . . . . .
H20 H 1.073585 0.388519 0.275487 0.034 Uiso 1 1 calc R U . . .
C44 C 0.43882(16) 0.24956(14) 0.59348(12) 0.0294(4) Uani 1 1 d . . . . .
H44A H 0.488473 0.319608 0.591700 0.044 Uiso 1 1 calc R U . . .
H44B H 0.441903 0.258416 0.653882 0.044 Uiso 1 1 calc R U . . .
H44C H 0.354102 0.229104 0.551452 0.044 Uiso 1 1 calc R U . . .
C30 C 0.3518(2) 0.40443(16) 0.00937(14) 0.0398(4) Uani 1 1 d . . . . .
H30A H 0.383809 0.350767 -0.015842 0.060 Uiso 1 1 calc R U . . .
H30B H 0.397672 0.478984 0.012543 0.060 Uiso 1 1 calc R U . . .
H30C H 0.265340 0.385000 -0.028613 0.060 Uiso 1 1 calc R U . . .
C52 C 0.73597(16) 0.42775(13) 0.44595(12) 0.0281(3) Uani 1 1 d . . . . .
C35 C 0.94469(16) 0.21643(14) 0.88164(11) 0.0309(4) Uani 1 1 d . . . . .
H35 H 0.978514 0.228436 0.944043 0.037 Uiso 1 1 calc R U . . .
C48 C 0.51766(17) 0.43084(14) 0.39246(13) 0.0325(4) Uani 1 1 d . . . . .
H48 H 0.549449 0.503800 0.390610 0.039 Uiso 1 1 calc R U . . .
C24 C 0.89746(14) 0.42494(12) 0.15335(11) 0.0240(3) Uani 1 1 d . . . . .
C31 C 0.49929(17) 0.43008(15) 0.16361(14) 0.0381(4) Uani 1 1 d . . . . .
H31A H 0.506065 0.427246 0.223076 0.057 Uiso 1 1 calc R U . . .
H31B H 0.546895 0.504763 0.168206 0.057 Uiso 1 1 calc R U . . .
H31C H 0.530777 0.376106 0.138104 0.057 Uiso 1 1 calc R U . . .
C59 C 1.05614(18) 0.22839(16) 0.63254(14) 0.0389(4) Uani 1 1 d . . . . .
H59A H 0.976265 0.221752 0.589921 0.058 Uiso 1 1 calc R U . . .
H59B H 1.105918 0.211058 0.600252 0.058 Uiso 1 1 calc R U . . .
H59C H 1.097302 0.304355 0.673886 0.058 Uiso 1 1 calc R U . . .
C60 C 1.16702(17) 0.15545(19) 0.74701(14) 0.0450(5) Uani 1 1 d . . . . .
H60A H 1.210682 0.230950 0.788925 0.067 Uiso 1 1 calc R U . . .
H60B H 1.212636 0.138219 0.711122 0.067 Uiso 1 1 calc R U . . .
H60C H 1.159143 0.102621 0.780271 0.067 Uiso 1 1 calc R U . . .
C53 C 0.80914(18) 0.43638(16) 0.54252(13) 0.0395(4) Uani 1 1 d . . . . .
H53A H 0.779221 0.475628 0.582223 0.059 Uiso 1 1 calc R U . . .
H53B H 0.895737 0.477299 0.559660 0.059 Uiso 1 1 calc R U . . .
H53C H 0.799181 0.361730 0.547335 0.059 Uiso 1 1 calc R U . . .
C54 C 0.7700(2) 0.54560(16) 0.43856(16) 0.0461(5) Uani 1 1 d . . . . .
H54A H 0.727754 0.542430 0.376772 0.069 Uiso 1 1 calc R U . . .
H54B H 0.858386 0.576885 0.456485 0.069 Uiso 1 1 calc R U . . .
H54C H 0.745346 0.592497 0.477704 0.069 Uiso 1 1 calc R U . . .
C25 C 1.02363(16) 0.51704(14) 0.19759(13) 0.0350(4) Uani 1 1 d . . . . .
H25A H 1.044840 0.546744 0.261614 0.053 Uiso 1 1 calc R U . . .
H25B H 1.021675 0.576631 0.170818 0.053 Uiso 1 1 calc R U . . .
H25C H 1.084836 0.486482 0.188557 0.053 Uiso 1 1 calc R U . . .
C55 C 0.77301(19) 0.35678(16) 0.38183(14) 0.0396(4) Uani 1 1 d . . . . .
H55A H 0.755706 0.281891 0.386966 0.059 Uiso 1 1 calc R U . . .
H55B H 0.860482 0.390525 0.397056 0.059 Uiso 1 1 calc R U . . .
H55C H 0.726483 0.352611 0.320515 0.059 Uiso 1 1 calc R U . . .
C49 C 0.39306(18) 0.38356(16) 0.36687(14) 0.0378(4) Uani 1 1 d . . . . .
H49 H 0.340957 0.423426 0.346908 0.045 Uiso 1 1 calc R U . . .
C32 C 0.3231(2) 0.49400(15) 0.14299(16) 0.0436(5) Uani 1 1 d . . . . .
H32A H 0.236972 0.478323 0.106425 0.065 Uiso 1 1 calc R U . . .
H32B H 0.372569 0.565807 0.143770 0.065 Uiso 1 1 calc R U . . .
H32C H 0.333126 0.496253 0.203978 0.065 Uiso 1 1 calc R U . . .
C26 C 0.86856(19) 0.38062(16) 0.05381(12) 0.0394(4) Uani 1 1 d . . . . .
H26A H 0.929919 0.349393 0.046086 0.059 Uiso 1 1 calc R U . . .
H26B H 0.869754 0.441366 0.028126 0.059 Uiso 1 1 calc R U . . .
H26C H 0.787527 0.322755 0.023524 0.059 Uiso 1 1 calc R U . . .
C27 C 0.80548(17) 0.47857(14) 0.16733(14) 0.0350(4) Uani 1 1 d . . . . .
H27A H 0.722257 0.426994 0.129629 0.052 Uiso 1 1 calc R U . . .
H27B H 0.818451 0.547004 0.151250 0.052 Uiso 1 1 calc R U . . .
H27C H 0.816998 0.495953 0.230051 0.052 Uiso 1 1 calc R U . . .
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'
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'
O O 0.0106 0.0060 '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
Cl3 Zr1 Zr1 122.782(11) . 2_655 ?
Cl3 Zr1 N14 79.31(3) . 2_655 ?
Cl3 Zr1 C13 71.93(3) . 2_655 ?
Cl3 Zr1 C13 166.01(4) . . ?
O28 Zr1 Zr1 122.47(3) . 2_655 ?
O28 Zr1 Cl3 92.31(3) . . ?
O28 Zr1 O23 103.01(5) . . ?
O28 Zr1 N12 75.14(4) . . ?
O28 Zr1 N12 168.02(4) . 2_655 ?
O28 Zr1 N14 105.00(4) . . ?
O28 Zr1 N14 116.87(4) . 2_655 ?
O28 Zr1 C13 142.74(5) . 2_655 ?
O28 Zr1 C13 79.58(4) . . ?
O23 Zr1 Zr1 115.80(3) . 2_655 ?
O23 Zr1 Cl3 94.86(3) . . ?
O23 Zr1 N12 88.52(4) . 2_655 ?
O23 Zr1 N12 127.83(4) . . ?
O23 Zr1 N14 77.40(4) . . ?
O23 Zr1 N14 139.79(4) . 2_655 ?
O23 Zr1 C13 98.06(5) . . ?
O23 Zr1 C13 111.62(5) . 2_655 ?
N12 Zr1 Zr1 47.56(3) 2_655 2_655 ?
N12 Zr1 Zr1 47.73(3) . 2_655 ?
N12 Zr1 Cl3 89.94(3) 2_655 . ?
N12 Zr1 Cl3 137.03(3) . . ?
N12 Zr1 N12 95.29(4) . 2_655 ?
N12 Zr1 N14 70.95(4) . 2_655 ?
N12 Zr1 N14 52.09(4) 2_655 2_655 ?
N12 Zr1 C13 29.77(5) . . ?
N12 Zr1 C13 95.74(4) 2_655 . ?
N12 Zr1 C13 93.41(4) . 2_655 ?
N12 Zr1 C13 28.65(4) 2_655 2_655 ?
N14 Zr1 Zr1 50.45(3) . 2_655 ?
N14 Zr1 Zr1 45.69(3) 2_655 2_655 ?
N14 Zr1 Cl3 162.19(3) . . ?
N14 Zr1 N12 54.34(4) . . ?
N14 Zr1 N12 74.01(4) . 2_655 ?
N14 Zr1 N14 96.15(4) . 2_655 ?
N14 Zr1 C13 29.82(5) . . ?
N14 Zr1 C13 28.67(4) 2_655 2_655 ?
N14 Zr1 C13 95.78(4) . 2_655 ?
N14 Zr1 C13 94.10(4) 2_655 . ?
C13 Zr1 Zr1 55.32(3) . 2_655 ?
C13 Zr1 Zr1 52.55(3) 2_655 2_655 ?
C13 Zr1 C13 107.87(4) . 2_655 ?
Cl4 Zr2 Zr2 110.357(12) . 2_656 ?
Cl4 Zr2 C41 158.62(4) . . ?
O56 Zr2 Zr2 126.92(3) . 2_656 ?
O56 Zr2 Cl4 97.21(3) . . ?
O56 Zr2 O51 106.24(5) . . ?
O56 Zr2 N42 102.24(4) . 2_656 ?
O56 Zr2 N42 135.10(4) . . ?
O56 Zr2 N40 77.85(4) . . ?
O56 Zr2 C41 104.13(5) . . ?
O51 Zr2 Zr2 115.59(3) . 2_656 ?
O51 Zr2 Cl4 94.03(3) . . ?
O51 Zr2 N42 78.03(4) . . ?
O51 Zr2 N42 151.33(5) . 2_656 ?
O51 Zr2 N40 98.65(5) . . ?
O51 Zr2 C41 78.93(4) . . ?
N42 Zr2 Zr2 39.51(3) . 2_656 ?
N42 Zr2 Zr2 40.05(3) 2_656 2_656 ?
N42 Zr2 Cl4 85.57(3) 2_656 . ?
N42 Zr2 Cl4 127.45(3) . . ?
N42 Zr2 N42 79.56(5) 2_656 . ?
N42 Zr2 C41 31.52(5) . . ?
N42 Zr2 C41 91.09(4) 2_656 . ?
N40 Zr2 Zr2 65.26(3) . 2_656 ?
N40 Zr2 Cl4 167.24(3) . . ?
N40 Zr2 N42 57.54(4) . . ?
N40 Zr2 N42 84.03(4) . 2_656 ?
N40 Zr2 C41 29.37(5) . . ?
C41 Zr2 Zr2 56.94(3) . 2_656 ?
C10 O28 Zr1 148.54(9) . . ?
C18 O23 Zr1 143.16(9) . . ?
C38 O56 Zr2 141.63(9) . . ?
C46 O51 Zr2 145.55(10) . . ?
Zr2 N42 Zr2 100.44(5) 2_656 . ?
C41 N42 Zr2 87.07(8) . . ?
C41 N42 Zr2 109.91(9) . 2_656 ?
C41 N42 C43 119.30(12) . . ?
C43 N42 Zr2 116.68(9) . 2_656 ?
C43 N42 Zr2 118.52(9) . . ?
C41 N40 Zr2 92.86(9) . . ?
C41 N40 C39 122.46(13) . . ?
C39 N40 Zr2 129.32(9) . . ?
Zr1 N12 Zr1 84.71(4) . 2_655 ?
C13 N12 Zr1 92.09(9) . 2_655 ?
C13 N12 Zr1 87.64(8) . . ?
C13 N12 C11 121.32(13) . . ?
C11 N12 Zr1 121.09(9) . . ?
C11 N12 Zr1 136.04(9) . 2_655 ?
Zr1 N14 Zr1 83.85(4) . 2_655 ?
C13 N14 Zr1 87.60(9) . 2_655 ?
C13 N14 Zr1 90.54(9) . . ?
C13 N14 C15 120.21(13) . . ?
C15 N14 Zr1 131.15(10) . 2_655 ?
C15 N14 Zr1 130.08(9) . . ?
O28 C10 C9 120.57(13) . . ?
O28 C10 C5 118.31(13) . . ?
C5 C10 C9 121.11(14) . . ?
O23 C18 C17 119.54(13) . . ?
O23 C18 C19 119.98(13) . . ?
C17 C18 C19 120.47(14) . . ?
C10 C9 C29 121.45(14) . . ?
C8 C9 C10 116.65(14) . . ?
C8 C9 C29 121.88(14) . . ?
C10 C5 C11 121.13(14) . . ?
C6 C5 C10 119.56(14) . . ?
C6 C5 C11 119.31(14) . . ?
C9 C8 H8 118.6 . . ?
C7 C8 C9 122.74(15) . . ?
C7 C8 H8 118.6 . . ?
Zr1 C13 Zr1 72.13(4) . 2_655 ?
N12 C13 Zr1 59.26(8) . 2_655 ?
N12 C13 Zr1 62.59(8) . . ?
N12 C13 N14 107.16(13) . . ?
N12 C13 C16 126.86(14) . . ?
N14 C13 Zr1 63.74(8) . 2_655 ?
N14 C13 Zr1 59.64(7) . . ?
N14 C13 C16 125.97(14) . . ?
C16 C13 Zr1 144.38(10) . 2_655 ?
C16 C13 Zr1 143.49(10) . . ?
C46 C45 C43 121.79(13) . . ?
C50 C45 C46 119.56(15) . . ?
C50 C45 C43 118.65(14) . . ?
C18 C17 C15 124.69(14) . . ?
C22 C17 C18 119.69(14) . . ?
C22 C17 C15 115.07(14) . . ?
N14 C15 C17 115.65(13) . . ?
N14 C15 H15A 108.4 . . ?
N14 C15 H15B 108.4 . . ?
C17 C15 H15A 108.4 . . ?
C17 C15 H15B 108.4 . . ?
H15A C15 H15B 107.4 . . ?
C37 C57 C58 109.79(14) . . ?
C37 C57 C60 111.03(15) . . ?
C58 C57 C60 107.71(14) . . ?
C59 C57 C37 111.25(14) . . ?
C59 C57 C58 109.55(15) . . ?
C59 C57 C60 107.43(16) . . ?
C17 C22 H22 119.7 . . ?
C21 C22 C17 120.66(16) . . ?
C21 C22 H22 119.7 . . ?
N42 C41 Zr2 61.41(7) . . ?
N42 C41 C44 124.60(14) . . ?
N40 C41 Zr2 57.77(8) . . ?
N40 C41 N42 110.03(12) . . ?
N40 C41 C44 125.31(14) . . ?
C44 C41 Zr2 149.71(11) . . ?
C38 C37 C57 122.25(14) . . ?
C36 C37 C57 121.23(14) . . ?
C36 C37 C38 116.52(15) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 C8 119.56(15) . . ?
C6 C7 H7 120.2 . . ?
O51 C46 C45 118.55(13) . . ?
O51 C46 C47 119.94(14) . . ?
C45 C46 C47 121.50(14) . . ?
C38 C33 C39 122.58(14) . . ?
C34 C33 C38 119.41(15) . . ?
C34 C33 C39 117.83(14) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O56 C38 C37 119.17(14) . . ?
O56 C38 C33 119.40(13) . . ?
C33 C38 C37 121.43(14) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.25(15) . . ?
C7 C6 H6 119.9 . . ?
N12 C11 C5 114.02(12) . . ?
N12 C11 H11A 108.7 . . ?
N12 C11 H11B 108.7 . . ?
C5 C11 H11A 108.7 . . ?
C5 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C46 C47 C52 121.62(14) . . ?
C48 C47 C46 116.35(15) . . ?
C48 C47 C52 122.02(14) . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C19 C24 122.16(14) . . ?
C20 C19 C18 117.16(14) . . ?
C20 C19 C24 120.62(14) . . ?
C37 C36 H36 118.6 . . ?
C35 C36 C37 122.72(16) . . ?
C35 C36 H36 118.6 . . ?
N40 C39 C33 112.30(12) . . ?
N40 C39 H39A 109.1 . . ?
N40 C39 H39B 109.1 . . ?
C33 C39 H39A 109.1 . . ?
C33 C39 H39B 109.1 . . ?
H39A C39 H39B 107.9 . . ?
C22 C21 H21 120.4 . . ?
C22 C21 C20 119.30(15) . . ?
C20 C21 H21 120.4 . . ?
C9 C29 C32 111.61(14) . . ?
C30 C29 C9 109.25(14) . . ?
C30 C29 C31 110.47(15) . . ?
C30 C29 C32 107.56(15) . . ?
C31 C29 C9 110.71(14) . . ?
C31 C29 C32 107.18(15) . . ?
C45 C50 H50 120.0 . . ?
C49 C50 C45 119.95(17) . . ?
C49 C50 H50 120.0 . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.13(16) . . ?
C35 C34 H34 119.9 . . ?
N42 C43 C45 115.20(13) . . ?
N42 C43 H43A 108.5 . . ?
N42 C43 H43B 108.5 . . ?
C45 C43 H43A 108.5 . . ?
C45 C43 H43B 108.5 . . ?
H43A C43 H43B 107.5 . . ?
C19 C20 H20 118.7 . . ?
C21 C20 C19 122.69(15) . . ?
C21 C20 H20 118.7 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C47 C52 C53 110.52(14) . . ?
C47 C52 C54 111.73(15) . . ?
C53 C52 C54 107.46(16) . . ?
C55 C52 C47 109.30(14) . . ?
C55 C52 C53 110.20(16) . . ?
C55 C52 C54 107.58(15) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 C36 119.75(16) . . ?
C34 C35 H35 120.1 . . ?
C47 C48 H48 118.7 . . ?
C49 C48 C47 122.69(16) . . ?
C49 C48 H48 118.7 . . ?
C19 C24 C25 111.99(14) . . ?
C26 C24 C19 110.09(13) . . ?
C26 C24 C25 107.64(14) . . ?
C26 C24 C27 110.43(16) . . ?
C27 C24 C19 109.68(13) . . ?
C27 C24 C25 106.95(14) . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C50 C49 C48 119.93(16) . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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 Zr1 3.2231(3) 2_655 ?
Zr1 Cl3 2.4689(4) . ?
Zr1 O28 1.9700(10) . ?
Zr1 O23 1.9711(10) . ?
Zr1 N12 2.3887(12) . ?
Zr1 N12 2.3952(12) 2_655 ?
Zr1 N14 2.4997(13) 2_655 ?
Zr1 N14 2.3200(12) . ?
Zr1 C13 2.6886(14) . ?
Zr1 C13 2.7849(15) 2_655 ?
Zr2 Zr2 3.5609(3) 2_656 ?
Zr2 Cl4 2.4551(4) . ?
Zr2 O56 1.9558(11) . ?
Zr2 O51 1.9618(10) . ?
Zr2 N42 2.3298(12) . ?
Zr2 N42 2.3038(12) 2_656 ?
Zr2 N40 2.2444(12) . ?
Zr2 C41 2.6498(14) . ?
O28 C10 1.3618(18) . ?
O23 C18 1.3658(18) . ?
O56 C38 1.3655(18) . ?
O51 C46 1.3613(18) . ?
N42 C41 1.387(2) . ?
N42 C43 1.4843(19) . ?
N40 C41 1.301(2) . ?
N40 C39 1.463(2) . ?
N12 C13 1.336(2) . ?
N12 C11 1.4720(19) . ?
N14 C13 1.337(2) . ?
N14 C15 1.461(2) . ?
C10 C9 1.417(2) . ?
C10 C5 1.406(2) . ?
C18 C17 1.403(2) . ?
C18 C19 1.416(2) . ?
C9 C8 1.395(2) . ?
C9 C29 1.535(2) . ?
C5 C6 1.391(2) . ?
C5 C11 1.519(2) . ?
C8 H8 0.9500 . ?
C8 C7 1.388(2) . ?
C13 C16 1.489(2) . ?
C45 C46 1.401(2) . ?
C45 C50 1.392(2) . ?
C45 C43 1.519(2) . ?
C17 C15 1.510(2) . ?
C17 C22 1.392(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C57 C37 1.537(2) . ?
C57 C58 1.540(2) . ?
C57 C59 1.537(3) . ?
C57 C60 1.544(2) . ?
C22 H22 0.9500 . ?
C22 C21 1.375(2) . ?
C41 C44 1.497(2) . ?
C37 C38 1.416(2) . ?
C37 C36 1.395(2) . ?
C7 H7 0.9500 . ?
C7 C6 1.384(2) . ?
C46 C47 1.409(2) . ?
C33 C38 1.405(2) . ?
C33 C39 1.513(2) . ?
C33 C34 1.393(2) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C6 H6 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C47 C52 1.534(2) . ?
C47 C48 1.396(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C19 C20 1.392(2) . ?
C19 C24 1.536(2) . ?
C36 H36 0.9500 . ?
C36 C35 1.387(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C21 H21 0.9500 . ?
C21 C20 1.386(3) . ?
C29 C30 1.533(3) . ?
C29 C31 1.533(3) . ?
C29 C32 1.541(2) . ?
C50 H50 0.9500 . ?
C50 C49 1.376(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.385(2) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C20 H20 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C52 C53 1.535(3) . ?
C52 C54 1.539(2) . ?
C52 C55 1.535(2) . ?
C35 H35 0.9500 . ?
C48 H48 0.9500 . ?
C48 C49 1.384(3) . ?
C24 C25 1.537(2) . ?
C24 C26 1.532(2) . ?
C24 C27 1.535(2) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C49 H49 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zr1 O28 C10 C9 155.55(15) . . . . ?
Zr1 O28 C10 C5 -23.6(3) . . . . ?
Zr1 O23 C18 C17 -28.1(2) . . . . ?
Zr1 O23 C18 C19 152.65(12) . . . . ?
Zr1 N12 C13 Zr1 -84.62(4) . . . 2_655 ?
Zr1 N12 C13 Zr1 84.62(4) 2_655 . . . ?
Zr1 N12 C13 N14 43.74(11) 2_655 . . . ?
Zr1 N12 C13 N14 -40.88(10) . . . . ?
Zr1 N12 C13 C16 -137.41(14) 2_655 . . . ?
Zr1 N12 C13 C16 137.97(14) . . . . ?
Zr1 N12 C11 C5 -174.42(10) 2_655 . . . ?
Zr1 N12 C11 C5 -56.36(16) . . . . ?
Zr1 N14 C13 Zr1 -83.82(4) 2_655 . . . ?
Zr1 N14 C13 Zr1 83.82(4) . . . 2_655 ?
Zr1 N14 C13 N12 42.32(11) . . . . ?
Zr1 N14 C13 N12 -41.50(10) 2_655 . . . ?
Zr1 N14 C13 C16 139.64(14) 2_655 . . . ?
Zr1 N14 C13 C16 -136.54(14) . . . . ?
Zr1 N14 C15 C17 101.04(15) 2_655 . . . ?
Zr1 N14 C15 C17 -22.3(2) . . . . ?
Zr2 O56 C38 C37 147.28(12) . . . . ?
Zr2 O56 C38 C33 -32.4(2) . . . . ?
Zr2 O51 C46 C45 -23.7(3) . . . . ?
Zr2 O51 C46 C47 155.44(14) . . . . ?
Zr2 N42 C41 Zr2 100.04(6) 2_656 . . . ?
Zr2 N42 C41 N40 67.72(13) 2_656 . . . ?
Zr2 N42 C41 N40 -32.32(11) . . . . ?
Zr2 N42 C41 C44 -115.00(14) 2_656 . . . ?
Zr2 N42 C41 C44 144.96(14) . . . . ?
Zr2 N42 C43 C45 -57.31(16) . . . . ?
Zr2 N42 C43 C45 -177.55(10) 2_656 . . . ?
Zr2 N40 C41 N42 33.70(12) . . . . ?
Zr2 N40 C41 C44 -143.55(14) . . . . ?
Zr2 N40 C39 C33 -42.25(18) . . . . ?
O28 C10 C9 C8 -176.54(14) . . . . ?
O28 C10 C9 C29 5.0(2) . . . . ?
O28 C10 C5 C6 174.87(14) . . . . ?
O28 C10 C5 C11 -5.5(2) . . . . ?
O23 C18 C17 C15 -9.6(2) . . . . ?
O23 C18 C17 C22 179.33(14) . . . . ?
O23 C18 C19 C20 -178.50(13) . . . . ?
O23 C18 C19 C24 4.1(2) . . . . ?
O51 C46 C47 C52 2.0(2) . . . . ?
O51 C46 C47 C48 -178.79(14) . . . . ?
C10 C9 C8 C7 0.3(3) . . . . ?
C10 C9 C29 C30 59.6(2) . . . . ?
C10 C9 C29 C31 -62.2(2) . . . . ?
C10 C9 C29 C32 178.46(16) . . . . ?
C10 C5 C6 C7 3.0(3) . . . . ?
C10 C5 C11 N12 42.2(2) . . . . ?
C18 C17 C15 N14 29.2(2) . . . . ?
C18 C17 C22 C21 -0.2(2) . . . . ?
C18 C19 C20 C21 -1.6(2) . . . . ?
C18 C19 C24 C25 173.58(14) . . . . ?
C18 C19 C24 C26 -66.70(19) . . . . ?
C18 C19 C24 C27 55.01(19) . . . . ?
C9 C10 C5 C6 -4.3(2) . . . . ?
C9 C10 C5 C11 175.35(15) . . . . ?
C9 C8 C7 C6 -1.6(3) . . . . ?
C5 C10 C9 C8 2.6(2) . . . . ?
C5 C10 C9 C29 -175.88(15) . . . . ?
C8 C9 C29 C30 -118.78(18) . . . . ?
C8 C9 C29 C31 119.34(18) . . . . ?
C8 C9 C29 C32 0.0(2) . . . . ?
C8 C7 C6 C5 -0.1(3) . . . . ?
C13 N12 C11 C5 51.74(19) . . . . ?
C13 N14 C15 C17 -142.57(14) . . . . ?
C45 C46 C47 C52 -178.90(15) . . . . ?
C45 C46 C47 C48 0.3(2) . . . . ?
C45 C50 C49 C48 0.2(3) . . . . ?
C17 C18 C19 C20 2.2(2) . . . . ?
C17 C18 C19 C24 -175.22(14) . . . . ?
C17 C22 C21 C20 0.9(3) . . . . ?
C15 N14 C13 Zr1 -137.54(13) . . . 2_655 ?
C15 N14 C13 Zr1 138.64(14) . . . . ?
C15 N14 C13 N12 -179.04(12) . . . . ?
C15 N14 C13 C16 2.1(2) . . . . ?
C15 C17 C22 C21 -172.11(16) . . . . ?
C57 C37 C38 O56 1.8(2) . . . . ?
C57 C37 C38 C33 -178.56(14) . . . . ?
C57 C37 C36 C35 179.77(16) . . . . ?
C22 C17 C15 N14 -159.32(14) . . . . ?
C22 C21 C20 C19 0.1(3) . . . . ?
C41 N42 C43 C45 46.47(19) . . . . ?
C41 N40 C39 C33 -168.94(13) . . . . ?
C37 C36 C35 C34 -0.3(3) . . . . ?
C46 C45 C50 C49 -1.2(3) . . . . ?
C46 C45 C43 N42 38.4(2) . . . . ?
C46 C47 C52 C53 -59.3(2) . . . . ?
C46 C47 C52 C54 -178.91(16) . . . . ?
C46 C47 C52 C55 62.1(2) . . . . ?
C46 C47 C48 C49 -1.4(3) . . . . ?
C33 C34 C35 C36 0.3(2) . . . . ?
C58 C57 C37 C38 -65.34(19) . . . . ?
C58 C57 C37 C36 114.00(17) . . . . ?
C38 C37 C36 C35 -0.9(2) . . . . ?
C38 C33 C39 N40 38.2(2) . . . . ?
C38 C33 C34 C35 0.9(2) . . . . ?
C6 C5 C11 N12 -138.14(15) . . . . ?
C11 N12 C13 Zr1 -125.44(13) . . . . ?
C11 N12 C13 Zr1 149.94(14) . . . 2_655 ?
C11 N12 C13 N14 -166.32(12) . . . . ?
C11 N12 C13 C16 12.5(2) . . . . ?
C11 C5 C6 C7 -176.65(16) . . . . ?
C47 C48 C49 C50 1.1(3) . . . . ?
C19 C18 C17 C15 169.70(15) . . . . ?
C19 C18 C17 C22 -1.4(2) . . . . ?
C36 C37 C38 O56 -177.58(13) . . . . ?
C36 C37 C38 C33 2.1(2) . . . . ?
C39 N40 C41 Zr2 141.60(15) . . . . ?
C39 N40 C41 N42 175.31(13) . . . . ?
C39 N40 C41 C44 -2.0(2) . . . . ?
C39 C33 C38 O56 -7.4(2) . . . . ?
C39 C33 C38 C37 172.96(14) . . . . ?
C39 C33 C34 C35 -174.44(15) . . . . ?
C29 C9 C8 C7 178.80(16) . . . . ?
C50 C45 C46 O51 -179.91(15) . . . . ?
C50 C45 C46 C47 1.0(2) . . . . ?
C50 C45 C43 N42 -140.88(16) . . . . ?
C34 C33 C38 O56 177.54(13) . . . . ?
C34 C33 C38 C37 -2.1(2) . . . . ?
C34 C33 C39 N40 -146.66(14) . . . . ?
C43 N42 C41 Zr2 -121.29(13) . . . . ?
C43 N42 C41 N40 -153.61(13) . . . . ?
C43 N42 C41 C44 23.7(2) . . . . ?
C43 C45 C46 O51 0.8(2) . . . . ?
C43 C45 C46 C47 -178.33(15) . . . . ?
C43 C45 C50 C49 178.07(17) . . . . ?
C20 C19 C24 C25 -3.8(2) . . . . ?
C20 C19 C24 C26 115.95(17) . . . . ?
C20 C19 C24 C27 -122.34(16) . . . . ?
C52 C47 C48 C49 177.84(17) . . . . ?
C48 C47 C52 C53 121.52(18) . . . . ?
C48 C47 C52 C54 1.9(2) . . . . ?
C48 C47 C52 C55 -117.03(18) . . . . ?
C24 C19 C20 C21 175.90(15) . . . . ?
C59 C57 C37 C38 56.1(2) . . . . ?
C59 C57 C37 C36 -124.58(17) . . . . ?
C60 C57 C37 C38 175.67(15) . . . . ?
C60 C57 C37 C36 -5.0(2) . . . . ?
