#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:24:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179749 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/45/7004533.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_7004533
loop_
_publ_author_name
'Zi, Guofu'
'Wang, Qiuwen'
'Xiang, Li'
'Song, Haibin'
_publ_section_title
;
 Lanthanide and group 4 metal complexes with new chiral biaryl-based
 NNO-donor ligands
;
_journal_issue                   43
_journal_name_full               'Dalton Transactions'
_journal_page_first              5930
_journal_page_last               5944
_journal_paper_doi               10.1039/b808238c
_journal_year                    2008
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C63 H58 N6 O2 Zr'
_chemical_formula_sum            'C63 H58 N6 O2 Zr'
_chemical_formula_weight         1022.37
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9851(4)
_cell_length_b                   19.0596(5)
_cell_length_c                   21.8018(6)
_cell_measurement_reflns_used    11456
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.4
_cell_volume                     5395.7(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0775
_diffrn_reflns_av_sigmaI/netI    0.0693
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            51031
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    0.253
_exptl_absorpt_correction_T_max  0.9751
_exptl_absorpt_correction_T_min  0.9654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details
'Flack H D (1983), 5766 Friedel Pairs, Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_coef       0.0038(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     696
_refine_ls_number_reflns         12808
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0434P)²+0.0290P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1040
_reflns_number_gt                11007
_reflns_number_total             12808
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b808238c.txt
_cod_data_source_block           11
_cod_database_code               7004533
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, 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 0.277531(19) 0.269501(14) 0.854941(12) 0.02690(8) Uani 1 1 d . . .
O1 O 0.51476(15) 0.47675(12) 1.00814(10) 0.0402(5) Uani 1 1 d . . .
O2 O 0.2290(2) -0.02419(11) 0.72752(10) 0.0472(6) Uani 1 1 d . . .
N1 N 0.34868(17) 0.34068(12) 0.92995(11) 0.0272(5) Uani 1 1 d . . .
N2 N 0.45527(16) 0.26087(12) 0.84800(11) 0.0300(5) Uani 1 1 d . . .
N3 N 0.27600(18) 0.16484(12) 0.79782(10) 0.0271(5) Uani 1 1 d . . .
N4 N 0.31086(17) 0.17696(13) 0.92176(11) 0.0287(6) Uani 1 1 d . . .
N5 N 0.2784(2) 0.33482(13) 0.77999(11) 0.0384(6) Uani 1 1 d . . .
N6 N 0.12829(18) 0.28267(15) 0.88663(12) 0.0387(6) Uani 1 1 d . . .
C1 C 0.3167(2) 0.46097(16) 0.96647(13) 0.0288(6) Uani 1 1 d . . .
C2 C 0.2949(2) 0.39002(15) 0.96834(12) 0.0266(6) Uani 1 1 d . . .
C3 C 0.2140(2) 0.36437(16) 1.00645(13) 0.0329(6) Uani 1 1 d . . .
H3 H 0.1993 0.3156 1.0072 0.039 Uiso 1 1 calc R . .
C4 C 0.1571(2) 0.40931(18) 1.04214(13) 0.0343(7) Uani 1 1 d . . .
H4 H 0.1040 0.3910 1.0675 0.041 Uiso 1 1 calc R . .
C5 C 0.1760(2) 0.48173(18) 1.04186(13) 0.0328(7) Uani 1 1 d . . .
C6 C 0.2565(2) 0.50818(16) 1.00355(14) 0.0325(7) Uani 1 1 d . . .
C7 C 0.2752(3) 0.58201(17) 1.00303(16) 0.0477(8) Uani 1 1 d . . .
H7 H 0.3276 0.6005 0.9773 0.057 Uiso 1 1 calc R . .
C8 C 0.2185(3) 0.62667(19) 1.03905(18) 0.0599(10) Uani 1 1 d . . .
H8 H 0.2319 0.6757 1.0382 0.072 Uiso 1 1 calc R . .
C9 C 0.1405(3) 0.5999(2) 1.07724(18) 0.0575(11) Uani 1 1 d . . .
H9 H 0.1015 0.6312 1.1020 0.069 Uiso 1 1 calc R . .
C10 C 0.1198(3) 0.5297(2) 1.07938(15) 0.0458(9) Uani 1 1 d . . .
H10 H 0.0677 0.5126 1.1061 0.055 Uiso 1 1 calc R . .
C11 C 0.3997(2) 0.49040(15) 0.92616(14) 0.0308(7) Uani 1 1 d . . .
C12 C 0.5001(2) 0.49556(15) 0.94769(16) 0.0345(7) Uani 1 1 d . . .
C13 C 0.5821(2) 0.51791(16) 0.90972(18) 0.0435(9) Uani 1 1 d . . .
H13 H 0.6505 0.5190 0.9250 0.052 Uiso 1 1 calc R . .
C14 C 0.5618(2) 0.53794(16) 0.85080(19) 0.0465(9) Uani 1 1 d . . .
H14 H 0.6171 0.5522 0.8252 0.056 Uiso 1 1 calc R . .
C15 C 0.4603(3) 0.53793(16) 0.82691(16) 0.0404(8) Uani 1 1 d . . .
C16 C 0.3774(2) 0.51408(14) 0.86566(14) 0.0326(7) Uani 1 1 d . . .
C17 C 0.2746(3) 0.51665(14) 0.84146(13) 0.0355(7) Uani 1 1 d . . .
H17 H 0.2188 0.5007 0.8660 0.043 Uiso 1 1 calc R . .
C18 C 0.2556(3) 0.54159(16) 0.78378(15) 0.0433(8) Uani 1 1 d . . .
H18 H 0.1871 0.5432 0.7686 0.052 Uiso 1 1 calc R . .
C19 C 0.3384(3) 0.56503(18) 0.74661(17) 0.0507(10) Uani 1 1 d . . .
H19 H 0.3245 0.5831 0.7068 0.061 Uiso 1 1 calc R . .
C20 C 0.4374(3) 0.56212(17) 0.76697(18) 0.0509(10) Uani 1 1 d . . .
H20 H 0.4918 0.5765 0.7407 0.061 Uiso 1 1 calc R . .
C21 C 0.6186(2) 0.47064(19) 1.03044(18) 0.0478(9) Uani 1 1 d . . .
H21A H 0.6570 0.4379 1.0044 0.072 Uiso 1 1 calc R . .
H21B H 0.6176 0.4531 1.0727 0.072 Uiso 1 1 calc R . .
H21C H 0.6519 0.5168 1.0294 0.072 Uiso 1 1 calc R . .
C22 C 0.4496(2) 0.33745(14) 0.93540(14) 0.0274(6) Uani 1 1 d . . .
H22 H 0.4832 0.3628 0.9671 0.033 Uiso 1 1 calc R . .
C23 C 0.5078(2) 0.29653(15) 0.89431(14) 0.0305(7) Uani 1 1 d . . .
C24 C 0.6155(2) 0.28740(16) 0.88710(15) 0.0366(7) Uani 1 1 d . . .
H24 H 0.6685 0.3057 0.9125 0.044 Uiso 1 1 calc R . .
C25 C 0.6274(2) 0.24582(15) 0.83484(15) 0.0392(8) Uani 1 1 d . . .
H25 H 0.6907 0.2308 0.8175 0.047 Uiso 1 1 calc R . .
C26 C 0.5289(2) 0.23035(17) 0.81281(14) 0.0353(7) Uani 1 1 d . . .
H26 H 0.5153 0.2022 0.7778 0.042 Uiso 1 1 calc R . .
C27 C 0.1772(2) 0.11261(16) 0.71219(14) 0.0306(7) Uani 1 1 d . . .
C28 C 0.2529(2) 0.15857(15) 0.73381(13) 0.0286(6) Uani 1 1 d . . .
C29 C 0.3100(2) 0.20024(15) 0.69271(14) 0.0306(7) Uani 1 1 d . . .
H29 H 0.3624 0.2302 0.7081 0.037 Uiso 1 1 calc R . .
C30 C 0.2912(2) 0.19817(15) 0.63089(13) 0.0344(7) Uani 1 1 d . . .
H30 H 0.3321 0.2256 0.6039 0.041 Uiso 1 1 calc R . .
C31 C 0.2108(3) 0.15533(15) 0.60673(13) 0.0349(7) Uani 1 1 d . . .
C32 C 0.1538(2) 0.11203(15) 0.64748(14) 0.0330(6) Uani 1 1 d . . .
C33 C 0.0728(3) 0.07031(18) 0.62327(15) 0.0408(8) Uani 1 1 d . . .
H33 H 0.0346 0.0406 0.6499 0.049 Uiso 1 1 calc R . .
C34 C 0.0486(3) 0.07218(19) 0.56187(16) 0.0480(9) Uani 1 1 d . . .
H34 H -0.0070 0.0450 0.5465 0.058 Uiso 1 1 calc R . .
C35 C 0.1066(3) 0.11454(19) 0.52179(16) 0.0501(9) Uani 1 1 d . . .
H35 H 0.0906 0.1149 0.4793 0.060 Uiso 1 1 calc R . .
C36 C 0.1858(3) 0.15530(18) 0.54334(15) 0.0442(9) Uani 1 1 d . . .
H36 H 0.2241 0.1836 0.5157 0.053 Uiso 1 1 calc R . .
C37 C 0.1156(2) 0.06655(18) 0.75376(14) 0.0341(7) Uani 1 1 d . . .
C38 C 0.1409(2) -0.00403(18) 0.75860(15) 0.0385(8) Uani 1 1 d . . .
C39 C 0.0825(3) -0.0496(2) 0.79620(17) 0.0510(10) Uani 1 1 d . . .
H39 H 0.0998 -0.0980 0.7988 0.061 Uiso 1 1 calc R . .
C40 C 0.0014(3) -0.0236(2) 0.82856(17) 0.0576(11) Uani 1 1 d . . .
H40 H -0.0364 -0.0545 0.8543 0.069 Uiso 1 1 calc R . .
C41 C -0.0286(2) 0.0468(2) 0.82545(16) 0.0490(10) Uani 1 1 d . . .
C42 C 0.0281(2) 0.09260(19) 0.78567(14) 0.0381(8) Uani 1 1 d . . .
C43 C -0.0069(2) 0.1631(2) 0.77821(16) 0.0436(8) Uani 1 1 d . . .
H43 H 0.0289 0.1936 0.7512 0.052 Uiso 1 1 calc R . .
C44 C -0.0917(2) 0.1876(2) 0.80952(16) 0.0521(10) Uani 1 1 d . . .
H44 H -0.1154 0.2342 0.8031 0.063 Uiso 1 1 calc R . .
C45 C -0.1435(3) 0.1431(3) 0.85131(18) 0.0640(12) Uani 1 1 d . . .
H45 H -0.2000 0.1607 0.8744 0.077 Uiso 1 1 calc R . .
C46 C -0.1131(2) 0.0754(3) 0.85871(18) 0.0671(13) Uani 1 1 d . . .
H46 H -0.1492 0.0464 0.8868 0.081 Uiso 1 1 calc R . .
C47 C 0.2460(4) -0.09688(18) 0.7171(2) 0.0705(13) Uani 1 1 d . . .
H47A H 0.2596 -0.1203 0.7563 0.106 Uiso 1 1 calc R . .
H47B H 0.3054 -0.1029 0.6898 0.106 Uiso 1 1 calc R . .
H47C H 0.1848 -0.1176 0.6980 0.106 Uiso 1 1 calc R . .
C48 C 0.3014(2) 0.10829(15) 0.82934(14) 0.0282(6) Uani 1 1 d . . .
H48 H 0.3054 0.0642 0.8091 0.034 Uiso 1 1 calc R . .
C49 C 0.3226(2) 0.11255(15) 0.89270(13) 0.0279(6) Uani 1 1 d . . .
C50 C 0.3583(2) 0.06220(16) 0.93474(14) 0.0328(7) Uani 1 1 d . . .
H50 H 0.3721 0.0142 0.9264 0.039 Uiso 1 1 calc R . .
C51 C 0.3697(2) 0.09621(16) 0.99112(15) 0.0353(7) Uani 1 1 d . . .
H51 H 0.3925 0.0763 1.0287 0.042 Uiso 1 1 calc R . .
C52 C 0.3405(2) 0.16617(17) 0.98050(14) 0.0350(7) Uani 1 1 d . . .
H52 H 0.3414 0.2017 1.0110 0.042 Uiso 1 1 calc R . .
C53 C 0.3674(3) 0.37139(18) 0.75361(16) 0.0494(9) Uani 1 1 d . . .
H53A H 0.3886 0.3478 0.7157 0.074 Uiso 1 1 calc R . .
H53B H 0.4245 0.3707 0.7830 0.074 Uiso 1 1 calc R . .
H53C H 0.3486 0.4201 0.7445 0.074 Uiso 1 1 calc R . .
C54 C 0.1874(3) 0.34534(19) 0.73987(16) 0.0504(10) Uani 1 1 d . . .
H54A H 0.1711 0.3955 0.7377 0.076 Uiso 1 1 calc R . .
H54B H 0.1284 0.3198 0.7568 0.076 Uiso 1 1 calc R . .
H54C H 0.2027 0.3277 0.6986 0.076 Uiso 1 1 calc R . .
C55 C 0.0677(3) 0.34699(19) 0.87681(16) 0.0476(9) Uani 1 1 d . . .
H55A H 0.0043 0.3354 0.8546 0.071 Uiso 1 1 calc R . .
H55B H 0.1083 0.3805 0.8527 0.071 Uiso 1 1 calc R . .
H55C H 0.0503 0.3679 0.9165 0.071 Uiso 1 1 calc R . .
C56 C 0.0733(2) 0.2361(2) 0.92878(15) 0.0480(8) Uani 1 1 d . . .
H56A H 0.0664 0.2590 0.9688 0.072 Uiso 1 1 calc R . .
H56B H 0.1118 0.1922 0.9335 0.072 Uiso 1 1 calc R . .
H56C H 0.0047 0.2259 0.9123 0.072 Uiso 1 1 calc R . .
C57 C 0.2838(3) 0.7846(3) 0.8677(2) 0.0631(19) Uani 0.681(6) 1 d PGDU A 1
C58 C 0.2168(4) 0.8331(2) 0.8937(2) 0.055(3) Uani 0.681(6) 1 d PGD A 1
H58A H 0.2390 0.8799 0.9008 0.065 Uiso 0.681(6) 1 calc PR A 1
C59 C 0.1172(3) 0.8131(2) 0.9094(2) 0.069(2) Uani 0.681(6) 1 d PGU A 1
H59A H 0.0714 0.8462 0.9271 0.083 Uiso 0.681(6) 1 calc PR A 1
C60 C 0.0847(3) 0.7446(3) 0.8990(3) 0.074(2) Uani 0.681(6) 1 d PGU A 1
H60A H 0.0167 0.7310 0.9097 0.089 Uiso 0.681(6) 1 calc PR A 1
C61 C 0.1517(4) 0.6961(2) 0.8731(3) 0.097(3) Uani 0.681(6) 1 d PG A 1
H61A H 0.1295 0.6493 0.8660 0.117 Uiso 0.681(6) 1 calc PR A 1
C62 C 0.2513(3) 0.7161(2) 0.8574(3) 0.067(2) Uani 0.681(6) 1 d PGD A 1
H62A H 0.2971 0.6830 0.8397 0.081 Uiso 0.681(6) 1 calc PR A 1
C63 C 0.3939(5) 0.8030(5) 0.8513(5) 0.098(3) Uani 0.681(6) 1 d PDU A 1
H63A H 0.4065 0.8526 0.8604 0.147 Uiso 0.681(6) 1 calc PR A 1
H63B H 0.4052 0.7944 0.8075 0.147 Uiso 0.681(6) 1 calc PR A 1
H63C H 0.4412 0.7739 0.8754 0.147 Uiso 0.681(6) 1 calc PR A 1
C64 C 0.1776(7) 0.7829(6) 0.8955(5) 0.083(6) Uani 0.319(6) 1 d PGD A 2
C65 C 0.2182(9) 0.7188(4) 0.8772(5) 0.078(6) Uani 0.319(6) 1 d PGD A 2
H65A H 0.1786 0.6772 0.8814 0.094 Uiso 0.319(6) 1 calc PR A 2
C66 C 0.3169(10) 0.7156(5) 0.8526(6) 0.101(7) Uani 0.319(6) 1 d PG A 2
H66A H 0.3447 0.6718 0.8400 0.121 Uiso 0.319(6) 1 calc PR A 2
C67 C 0.3748(8) 0.7765(6) 0.8463(6) 0.080(4) Uani 0.319(6) 1 d PGU A 2
H67A H 0.4422 0.7744 0.8295 0.096 Uiso 0.319(6) 1 calc PR A 2
C68 C 0.3341(9) 0.8406(5) 0.8647(6) 0.081(5) Uani 0.319(6) 1 d PG A 2
H68A H 0.3737 0.8823 0.8604 0.097 Uiso 0.319(6) 1 calc PR A 2
C69 C 0.2355(9) 0.8438(4) 0.8893(5) 0.064(6) Uani 0.319(6) 1 d PGD A 2
H69A H 0.2077 0.8876 0.9018 0.077 Uiso 0.319(6) 1 calc PR A 2
C70 C 0.0688(11) 0.7881(9) 0.9213(10) 0.104(6) Uani 0.319(6) 1 d PDU A 2
H70A H 0.0370 0.7414 0.9214 0.156 Uiso 0.319(6) 1 calc PR A 2
H70B H 0.0278 0.8198 0.8957 0.156 Uiso 0.319(6) 1 calc PR A 2
H70C H 0.0716 0.8063 0.9633 0.156 Uiso 0.319(6) 1 calc PR A 2
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'
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
N5 Zr1 N6 101.36(11) . . ?
N5 Zr1 N1 101.79(10) . . ?
N6 Zr1 N1 93.82(9) . . ?
N5 Zr1 N2 89.17(10) . . ?
N6 Zr1 N2 163.95(10) . . ?
N1 Zr1 N2 71.99(8) . . ?
N5 Zr1 N4 162.89(9) . . ?
N6 Zr1 N4 93.27(9) . . ?
N1 Zr1 N4 85.86(8) . . ?
N2 Zr1 N4 78.58(8) . . ?
N5 Zr1 N3 95.33(9) . . ?
N6 Zr1 N3 105.74(10) . . ?
N1 Zr1 N3 150.90(8) . . ?
N2 Zr1 N3 85.05(8) . . ?
N4 Zr1 N3 71.96(8) . . ?
C12 O1 C21 118.2(3) . . ?
C38 O2 C47 118.6(3) . . ?
C22 N1 C2 117.4(2) . . ?
C22 N1 Zr1 115.65(19) . . ?
C2 N1 Zr1 126.82(17) . . ?
C26 N2 C23 105.9(2) . . ?
C26 N2 Zr1 140.2(2) . . ?
C23 N2 Zr1 113.88(17) . . ?
C48 N3 C28 119.4(2) . . ?
C48 N3 Zr1 114.51(18) . . ?
C28 N3 Zr1 126.04(17) . . ?
C52 N4 C49 105.4(2) . . ?
C52 N4 Zr1 139.5(2) . . ?
C49 N4 Zr1 113.85(18) . . ?
C53 N5 C54 109.4(2) . . ?
C53 N5 Zr1 127.2(2) . . ?
C54 N5 Zr1 123.1(2) . . ?
C56 N6 C55 109.6(3) . . ?
C56 N6 Zr1 126.3(2) . . ?
C55 N6 Zr1 123.5(2) . . ?
C2 C1 C6 118.9(3) . . ?
C2 C1 C11 122.0(2) . . ?
C6 C1 C11 119.0(3) . . ?
C1 C2 C3 120.2(3) . . ?
C1 C2 N1 121.5(2) . . ?
C3 C2 N1 118.2(2) . . ?
C4 C3 C2 120.9(3) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 121.2(3) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C10 122.6(3) . . ?
C4 C5 C6 118.5(3) . . ?
C10 C5 C6 118.9(3) . . ?
C7 C6 C5 118.4(3) . . ?
C7 C6 C1 121.3(3) . . ?
C5 C6 C1 120.3(3) . . ?
C8 C7 C6 121.0(3) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C7 C8 C9 120.0(3) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 121.1(3) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C5 120.5(3) . . ?
C9 C10 H10 119.7 . . ?
C5 C10 H10 119.7 . . ?
C12 C11 C16 118.8(3) . . ?
C12 C11 C1 120.2(3) . . ?
C16 C11 C1 121.0(3) . . ?
O1 C12 C11 115.7(3) . . ?
O1 C12 C13 122.3(3) . . ?
C11 C12 C13 122.0(3) . . ?
C14 C13 C12 119.4(3) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C15 121.7(3) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C20 C15 C14 122.2(3) . . ?
C20 C15 C16 119.1(3) . . ?
C14 C15 C16 118.6(3) . . ?
C11 C16 C17 122.7(3) . . ?
C11 C16 C15 119.4(3) . . ?
C17 C16 C15 117.9(3) . . ?
C18 C17 C16 121.2(3) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C17 C18 C19 119.9(3) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C20 C19 C18 121.1(3) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C15 120.8(3) . . ?
C19 C20 H20 119.6 . . ?
C15 C20 H20 119.6 . . ?
O1 C21 H21A 109.5 . . ?
O1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N1 C22 C23 120.2(3) . . ?
N1 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
N2 C23 C22 117.9(2) . . ?
N2 C23 C24 110.0(3) . . ?
C22 C23 C24 131.9(3) . . ?
C25 C24 C23 105.6(3) . . ?
C25 C24 H24 127.2 . . ?
C23 C24 H24 127.2 . . ?
C24 C25 C26 107.4(3) . . ?
C24 C25 H25 126.3 . . ?
C26 C25 H25 126.3 . . ?
N2 C26 C25 111.1(3) . . ?
N2 C26 H26 124.5 . . ?
C25 C26 H26 124.5 . . ?
C28 C27 C32 118.8(3) . . ?
C28 C27 C37 122.7(3) . . ?
C32 C27 C37 118.4(3) . . ?
C27 C28 C29 120.6(3) . . ?
C27 C28 N3 121.9(3) . . ?
C29 C28 N3 117.5(3) . . ?
C30 C29 C28 121.0(3) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C29 C30 C31 120.7(3) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C36 C31 C32 119.3(3) . . ?
C36 C31 C30 121.8(3) . . ?
C32 C31 C30 118.9(3) . . ?
C33 C32 C31 118.6(3) . . ?
C33 C32 C27 121.5(3) . . ?
C31 C32 C27 119.8(3) . . ?
C34 C33 C32 121.1(3) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C33 C34 C35 119.8(3) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C36 C35 C34 120.9(3) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C35 C36 C31 120.4(3) . . ?
C35 C36 H36 119.8 . . ?
C31 C36 H36 119.8 . . ?
C38 C37 C42 119.3(3) . . ?
C38 C37 C27 119.3(3) . . ?
C42 C37 C27 121.3(3) . . ?
O2 C38 C37 115.3(3) . . ?
O2 C38 C39 123.8(3) . . ?
C37 C38 C39 120.8(3) . . ?
C40 C39 C38 119.4(4) . . ?
C40 C39 H39 120.3 . . ?
C38 C39 H39 120.3 . . ?
C39 C40 C41 122.7(3) . . ?
C39 C40 H40 118.7 . . ?
C41 C40 H40 118.7 . . ?
C40 C41 C46 123.9(4) . . ?
C40 C41 C42 118.0(3) . . ?
C46 C41 C42 118.1(4) . . ?
C37 C42 C43 121.8(3) . . ?
C37 C42 C41 119.6(3) . . ?
C43 C42 C41 118.5(3) . . ?
C44 C43 C42 121.1(3) . . ?
C44 C43 H43 119.4 . . ?
C42 C43 H43 119.4 . . ?
C43 C44 C45 119.8(4) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C46 C45 C44 120.5(3) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C45 C46 C41 121.8(4) . . ?
C45 C46 H46 119.1 . . ?
C41 C46 H46 119.1 . . ?
O2 C47 H47A 109.5 . . ?
O2 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
O2 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N3 C48 C49 120.8(3) . . ?
N3 C48 H48 119.6 . . ?
C49 C48 H48 119.6 . . ?
N4 C49 C50 110.0(3) . . ?
N4 C49 C48 118.4(3) . . ?
C50 C49 C48 131.6(3) . . ?
C51 C50 C49 107.0(3) . . ?
C51 C50 H50 126.5 . . ?
C49 C50 H50 126.5 . . ?
C50 C51 C52 105.4(3) . . ?
C50 C51 H51 127.3 . . ?
C52 C51 H51 127.3 . . ?
N4 C52 C51 112.1(3) . . ?
N4 C52 H52 123.9 . . ?
C51 C52 H52 123.9 . . ?
N5 C53 H53A 109.5 . . ?
N5 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
N5 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N5 C54 H54A 109.5 . . ?
N5 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
N5 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N6 C55 H55A 109.5 . . ?
N6 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
N6 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N6 C56 H56A 109.5 . . ?
N6 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
N6 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 C62 120.0 . . ?
C58 C57 C63 122.2(4) . . ?
C62 C57 C63 117.8(4) . . ?
C57 C58 C59 120.0 . . ?
C57 C58 H58A 120.0 . . ?
C59 C58 H58A 120.0 . . ?
C58 C59 C60 120.0 . . ?
C58 C59 H59A 120.0 . . ?
C60 C59 H59A 120.0 . . ?
C61 C60 C59 120.0 . . ?
C61 C60 H60A 120.0 . . ?
C59 C60 H60A 120.0 . . ?
C62 C61 C60 120.0 . . ?
C62 C61 H61A 120.0 . . ?
C60 C61 H61A 120.0 . . ?
C61 C62 C57 120.0 . . ?
C61 C62 H62A 120.0 . . ?
C57 C62 H62A 120.0 . . ?
C57 C63 H63A 109.5 . . ?
C57 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C57 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C65 C64 C69 120.0 . . ?
C65 C64 C70 121.0(7) . . ?
C69 C64 C70 119.0(7) . . ?
C66 C65 C64 120.0 . . ?
C66 C65 H65A 120.0 . . ?
C64 C65 H65A 120.0 . . ?
C67 C66 C65 120.0 . . ?
C67 C66 H66A 120.0 . . ?
C65 C66 H66A 120.0 . . ?
C68 C67 C66 120.0 . . ?
C68 C67 H67A 120.0 . . ?
C66 C67 H67A 120.0 . . ?
C67 C68 C69 120.0 . . ?
C67 C68 H68A 120.0 . . ?
C69 C68 H68A 120.0 . . ?
C68 C69 C64 120.0 . . ?
C68 C69 H69A 120.0 . . ?
C64 C69 H69A 120.0 . . ?
C64 C70 H70A 109.5 . . ?
C64 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C64 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 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 N5 2.054(2) . ?
Zr1 N6 2.073(2) . ?
Zr1 N1 2.317(2) . ?
Zr1 N2 2.319(2) . ?
Zr1 N4 2.328(2) . ?
Zr1 N3 2.352(2) . ?
O1 C12 1.379(4) . ?
O1 C21 1.438(4) . ?
O2 C38 1.383(4) . ?
O2 C47 1.421(4) . ?
N1 C22 1.317(3) . ?
N1 C2 1.440(3) . ?
N2 C26 1.357(3) . ?
N2 C23 1.395(4) . ?
N3 C48 1.320(3) . ?
N3 C28 1.432(3) . ?
N4 C52 1.353(4) . ?
N4 C49 1.390(4) . ?
N5 C53 1.467(5) . ?
N5 C54 1.484(4) . ?
N6 C56 1.464(4) . ?
N6 C55 1.472(4) . ?
C1 C2 1.382(4) . ?
C1 C6 1.440(4) . ?
C1 C11 1.500(4) . ?
C2 C3 1.425(4) . ?
C3 C4 1.373(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.402(5) . ?
C4 H4 0.9500 . ?
C5 C10 1.426(4) . ?
C5 C6 1.430(4) . ?
C6 C7 1.428(4) . ?
C7 C8 1.372(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.407(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.366(5) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.389(4) . ?
C11 C16 1.424(4) . ?
C12 C13 1.414(4) . ?
C13 C14 1.366(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.418(5) . ?
C14 H14 0.9500 . ?
C15 C20 1.417(5) . ?
C15 C16 1.441(4) . ?
C16 C17 1.436(4) . ?
C17 C18 1.367(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.418(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.362(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.408(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.417(4) . ?
C24 C25 1.396(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.397(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.399(4) . ?
C27 C32 1.443(4) . ?
C27 C37 1.494(4) . ?
C28 C29 1.408(4) . ?
C29 C30 1.370(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.426(4) . ?
C30 H30 0.9500 . ?
C31 C36 1.420(4) . ?
C31 C32 1.421(4) . ?
C32 C33 1.421(4) . ?
C33 C34 1.375(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.407(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.372(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.389(4) . ?
C37 C42 1.422(4) . ?
C38 C39 1.415(4) . ?
C39 C40 1.362(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.399(6) . ?
C40 H40 0.9500 . ?
C41 C46 1.423(5) . ?
C41 C42 1.434(4) . ?
C42 C43 1.428(5) . ?
C43 C44 1.377(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.414(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.358(6) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.411(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.406(4) . ?
C50 C51 1.398(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.406(4) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.3900 . ?
C57 C62 1.3900 . ?
C57 C63 1.515(7) . ?
C58 C59 1.3900 . ?
C58 H58A 0.9500 . ?
C59 C60 1.3900 . ?
C59 H59A 0.9500 . ?
C60 C61 1.3900 . ?
C60 H60A 0.9500 . ?
C61 C62 1.3900 . ?
C61 H61A 0.9500 . ?
C62 H62A 0.9500 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.3900 . ?
C64 C69 1.3900 . ?
C64 C70 1.523(8) . ?
C65 C66 1.3900 . ?
C65 H65A 0.9500 . ?
C66 C67 1.3900 . ?
C66 H66A 0.9500 . ?
C67 C68 1.3900 . ?
C67 H67A 0.9500 . ?
C68 C69 1.3900 . ?
C68 H68A 0.9500 . ?
C69 H69A 0.9500 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 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
N5 Zr1 N1 C22 -90.4(2) . . . . ?
N6 Zr1 N1 C22 167.2(2) . . . . ?
N2 Zr1 N1 C22 -5.18(19) . . . . ?
N4 Zr1 N1 C22 74.2(2) . . . . ?
N3 Zr1 N1 C22 34.4(3) . . . . ?
N5 Zr1 N1 C2 86.1(2) . . . . ?
N6 Zr1 N1 C2 -16.3(2) . . . . ?
N2 Zr1 N1 C2 171.3(2) . . . . ?
N4 Zr1 N1 C2 -109.4(2) . . . . ?
N3 Zr1 N1 C2 -149.1(2) . . . . ?
N5 Zr1 N2 C26 -73.4(3) . . . . ?
N6 Zr1 N2 C26 155.2(4) . . . . ?
N1 Zr1 N2 C26 -176.1(3) . . . . ?
N4 Zr1 N2 C26 94.6(3) . . . . ?
N3 Zr1 N2 C26 22.0(3) . . . . ?
N5 Zr1 N2 C23 108.07(19) . . . . ?
N6 Zr1 N2 C23 -23.4(4) . . . . ?
N1 Zr1 N2 C23 5.38(18) . . . . ?
N4 Zr1 N2 C23 -83.95(19) . . . . ?
N3 Zr1 N2 C23 -156.51(19) . . . . ?
N5 Zr1 N3 C48 163.6(2) . . . . ?
N6 Zr1 N3 C48 -93.0(2) . . . . ?
N1 Zr1 N3 C48 37.4(3) . . . . ?
N2 Zr1 N3 C48 74.9(2) . . . . ?
N4 Zr1 N3 C48 -4.72(18) . . . . ?
N5 Zr1 N3 C28 -14.9(2) . . . . ?
N6 Zr1 N3 C28 88.5(2) . . . . ?
N1 Zr1 N3 C28 -141.1(2) . . . . ?
N2 Zr1 N3 C28 -103.6(2) . . . . ?
N4 Zr1 N3 C28 176.8(2) . . . . ?
N5 Zr1 N4 C52 127.7(4) . . . . ?
N6 Zr1 N4 C52 -83.4(3) . . . . ?
N1 Zr1 N4 C52 10.2(3) . . . . ?
N2 Zr1 N4 C52 82.7(3) . . . . ?
N3 Zr1 N4 C52 171.1(3) . . . . ?
N5 Zr1 N4 C49 -37.2(4) . . . . ?
N6 Zr1 N4 C49 111.75(18) . . . . ?
N1 Zr1 N4 C49 -154.64(18) . . . . ?
N2 Zr1 N4 C49 -82.20(18) . . . . ?
N3 Zr1 N4 C49 6.26(17) . . . . ?
N6 Zr1 N5 C53 152.1(2) . . . . ?
N1 Zr1 N5 C53 55.7(3) . . . . ?
N2 Zr1 N5 C53 -15.7(2) . . . . ?
N4 Zr1 N5 C53 -59.6(5) . . . . ?
N3 Zr1 N5 C53 -100.6(2) . . . . ?
N6 Zr1 N5 C54 -35.1(2) . . . . ?
N1 Zr1 N5 C54 -131.5(2) . . . . ?
N2 Zr1 N5 C54 157.1(2) . . . . ?
N4 Zr1 N5 C54 113.2(4) . . . . ?
N3 Zr1 N5 C54 72.2(2) . . . . ?
N5 Zr1 N6 C56 162.4(3) . . . . ?
N1 Zr1 N6 C56 -94.8(3) . . . . ?
N2 Zr1 N6 C56 -67.5(5) . . . . ?
N4 Zr1 N6 C56 -8.7(3) . . . . ?
N3 Zr1 N6 C56 63.4(3) . . . . ?
N5 Zr1 N6 C55 -27.4(3) . . . . ?
N1 Zr1 N6 C55 75.5(2) . . . . ?
N2 Zr1 N6 C55 102.8(4) . . . . ?
N4 Zr1 N6 C55 161.5(2) . . . . ?
N3 Zr1 N6 C55 -126.3(2) . . . . ?
C6 C1 C2 C3 0.0(4) . . . . ?
C11 C1 C2 C3 -178.8(3) . . . . ?
C6 C1 C2 N1 176.7(2) . . . . ?
C11 C1 C2 N1 -2.1(4) . . . . ?
C22 N1 C2 C1 58.4(4) . . . . ?
Zr1 N1 C2 C1 -118.0(3) . . . . ?
C22 N1 C2 C3 -124.8(3) . . . . ?
Zr1 N1 C2 C3 58.7(3) . . . . ?
C1 C2 C3 C4 -0.5(4) . . . . ?
N1 C2 C3 C4 -177.3(3) . . . . ?
C2 C3 C4 C5 0.6(4) . . . . ?
C3 C4 C5 C10 -178.6(3) . . . . ?
C3 C4 C5 C6 -0.2(4) . . . . ?
C4 C5 C6 C7 179.6(3) . . . . ?
C10 C5 C6 C7 -2.0(4) . . . . ?
C4 C5 C6 C1 -0.3(4) . . . . ?
C10 C5 C6 C1 178.2(3) . . . . ?
C2 C1 C6 C7 -179.5(3) . . . . ?
C11 C1 C6 C7 -0.6(4) . . . . ?
C2 C1 C6 C5 0.3(4) . . . . ?
C11 C1 C6 C5 179.2(3) . . . . ?
C5 C6 C7 C8 1.0(5) . . . . ?
C1 C6 C7 C8 -179.1(3) . . . . ?
C6 C7 C8 C9 -0.1(6) . . . . ?
C7 C8 C9 C10 0.2(6) . . . . ?
C8 C9 C10 C5 -1.2(6) . . . . ?
C4 C5 C10 C9 -179.6(3) . . . . ?
C6 C5 C10 C9 2.1(5) . . . . ?
C2 C1 C11 C12 -88.8(4) . . . . ?
C6 C1 C11 C12 92.4(3) . . . . ?
C2 C1 C11 C16 91.8(4) . . . . ?
C6 C1 C11 C16 -87.1(3) . . . . ?
C21 O1 C12 C11 170.7(3) . . . . ?
C21 O1 C12 C13 -8.7(4) . . . . ?
C16 C11 C12 O1 175.2(2) . . . . ?
C1 C11 C12 O1 -4.3(4) . . . . ?
C16 C11 C12 C13 -5.5(4) . . . . ?
C1 C11 C12 C13 175.1(3) . . . . ?
O1 C12 C13 C14 -177.9(3) . . . . ?
C11 C12 C13 C14 2.8(5) . . . . ?
C12 C13 C14 C15 1.0(5) . . . . ?
C13 C14 C15 C20 176.5(3) . . . . ?
C13 C14 C15 C16 -1.9(5) . . . . ?
C12 C11 C16 C17 -174.3(3) . . . . ?
C1 C11 C16 C17 5.1(4) . . . . ?
C12 C11 C16 C15 4.4(4) . . . . ?
C1 C11 C16 C15 -176.1(3) . . . . ?
C20 C15 C16 C11 -179.3(3) . . . . ?
C14 C15 C16 C11 -0.9(4) . . . . ?
C20 C15 C16 C17 -0.5(4) . . . . ?
C14 C15 C16 C17 177.9(3) . . . . ?
C11 C16 C17 C18 178.1(3) . . . . ?
C15 C16 C17 C18 -0.7(4) . . . . ?
C16 C17 C18 C19 0.4(5) . . . . ?
C17 C18 C19 C20 1.1(5) . . . . ?
C18 C19 C20 C15 -2.4(5) . . . . ?
C14 C15 C20 C19 -176.4(3) . . . . ?
C16 C15 C20 C19 2.0(5) . . . . ?
C2 N1 C22 C23 -172.5(2) . . . . ?
Zr1 N1 C22 C23 4.4(3) . . . . ?
C26 N2 C23 C22 175.6(3) . . . . ?
Zr1 N2 C23 C22 -5.4(3) . . . . ?
C26 N2 C23 C24 -0.1(3) . . . . ?
Zr1 N2 C23 C24 178.97(19) . . . . ?
N1 C22 C23 N2 0.7(4) . . . . ?
N1 C22 C23 C24 175.3(3) . . . . ?
N2 C23 C24 C25 0.6(3) . . . . ?
C22 C23 C24 C25 -174.3(3) . . . . ?
C23 C24 C25 C26 -0.8(3) . . . . ?
C23 N2 C26 C25 -0.5(3) . . . . ?
Zr1 N2 C26 C25 -179.1(2) . . . . ?
C24 C25 C26 N2 0.9(4) . . . . ?
C32 C27 C28 C29 -4.1(4) . . . . ?
C37 C27 C28 C29 179.0(3) . . . . ?
C32 C27 C28 N3 176.4(2) . . . . ?
C37 C27 C28 N3 -0.4(4) . . . . ?
C48 N3 C28 C27 55.4(4) . . . . ?
Zr1 N3 C28 C27 -126.1(2) . . . . ?
C48 N3 C28 C29 -124.1(3) . . . . ?
Zr1 N3 C28 C29 54.4(3) . . . . ?
C27 C28 C29 C30 1.7(4) . . . . ?
N3 C28 C29 C30 -178.8(3) . . . . ?
C28 C29 C30 C31 2.0(4) . . . . ?
C29 C30 C31 C36 176.3(3) . . . . ?
C29 C30 C31 C32 -3.1(4) . . . . ?
C36 C31 C32 C33 -0.4(4) . . . . ?
C30 C31 C32 C33 179.0(3) . . . . ?
C36 C31 C32 C27 -178.8(3) . . . . ?
C30 C31 C32 C27 0.6(4) . . . . ?
C28 C27 C32 C33 -175.4(3) . . . . ?
C37 C27 C32 C33 1.6(4) . . . . ?
C28 C27 C32 C31 2.9(4) . . . . ?
C37 C27 C32 C31 179.9(3) . . . . ?
C31 C32 C33 C34 -0.8(5) . . . . ?
C27 C32 C33 C34 177.5(3) . . . . ?
C32 C33 C34 C35 1.7(5) . . . . ?
C33 C34 C35 C36 -1.3(6) . . . . ?
C34 C35 C36 C31 0.1(5) . . . . ?
C32 C31 C36 C35 0.8(5) . . . . ?
C30 C31 C36 C35 -178.6(3) . . . . ?
C28 C27 C37 C38 -101.9(3) . . . . ?
C32 C27 C37 C38 81.3(4) . . . . ?
C28 C27 C37 C42 81.8(4) . . . . ?
C32 C27 C37 C42 -95.0(3) . . . . ?
C47 O2 C38 C37 -164.3(3) . . . . ?
C47 O2 C38 C39 19.5(5) . . . . ?
C42 C37 C38 O2 -178.1(3) . . . . ?
C27 C37 C38 O2 5.5(4) . . . . ?
C42 C37 C38 C39 -1.8(5) . . . . ?
C27 C37 C38 C39 -178.2(3) . . . . ?
O2 C38 C39 C40 175.1(3) . . . . ?
C37 C38 C39 C40 -0.8(5) . . . . ?
C38 C39 C40 C41 1.3(5) . . . . ?
C39 C40 C41 C46 180.0(4) . . . . ?
C39 C40 C41 C42 1.0(5) . . . . ?
C38 C37 C42 C43 -174.4(3) . . . . ?
C27 C37 C42 C43 1.9(5) . . . . ?
C38 C37 C42 C41 4.1(4) . . . . ?
C27 C37 C42 C41 -179.6(3) . . . . ?
C40 C41 C42 C37 -3.6(5) . . . . ?
C46 C41 C42 C37 177.3(3) . . . . ?
C40 C41 C42 C43 174.9(3) . . . . ?
C46 C41 C42 C43 -4.1(5) . . . . ?
C37 C42 C43 C44 -179.9(3) . . . . ?
C41 C42 C43 C44 1.6(5) . . . . ?
C42 C43 C44 C45 2.0(5) . . . . ?
C43 C44 C45 C46 -3.0(6) . . . . ?
C44 C45 C46 C41 0.4(6) . . . . ?
C40 C41 C46 C45 -175.7(4) . . . . ?
C42 C41 C46 C45 3.2(6) . . . . ?
C28 N3 C48 C49 -178.8(2) . . . . ?
Zr1 N3 C48 C49 2.6(3) . . . . ?
C52 N4 C49 C50 0.9(3) . . . . ?
Zr1 N4 C49 C50 170.71(18) . . . . ?
C52 N4 C49 C48 -177.3(2) . . . . ?
Zr1 N4 C49 C48 -7.5(3) . . . . ?
N3 C48 C49 N4 3.3(4) . . . . ?
N3 C48 C49 C50 -174.4(3) . . . . ?
N4 C49 C50 C51 -0.4(3) . . . . ?
C48 C49 C50 C51 177.5(3) . . . . ?
C49 C50 C51 C52 -0.2(3) . . . . ?
C49 N4 C52 C51 -1.0(3) . . . . ?
Zr1 N4 C52 C51 -166.6(2) . . . . ?
C50 C51 C52 N4 0.7(3) . . . . ?
C62 C57 C58 C59 0.0 . . . . ?
C63 C57 C58 C59 -178.4(7) . . . . ?
C57 C58 C59 C60 0.0 . . . . ?
C58 C59 C60 C61 0.0 . . . . ?
C59 C60 C61 C62 0.0 . . . . ?
C60 C61 C62 C57 0.0 . . . . ?
C58 C57 C62 C61 0.0 . . . . ?
C63 C57 C62 C61 178.5(6) . . . . ?
C69 C64 C65 C66 0.0 . . . . ?
C70 C64 C65 C66 178.6(14) . . . . ?
C64 C65 C66 C67 0.0 . . . . ?
C65 C66 C67 C68 0.0 . . . . ?
C66 C67 C68 C69 0.0 . . . . ?
C67 C68 C69 C64 0.0 . . . . ?
C65 C64 C69 C68 0.0 . . . . ?
C70 C64 C69 C68 -178.6(14) . . . . ?
