#------------------------------------------------------------------------------
#$Date: 2016-03-21 14:35:21 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178717 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/28/4082843.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_4082843
loop_
_publ_author_name
'Àrias, Òscar'
'Petrov, Alex R.'
'Bannenberg, Thomas'
'Altenburger, Kai'
'Arndt, Perdita'
'Jones, Peter G.'
'Rosenthal, Uwe'
'Tamm, Matthias'
_publ_section_title
;
 Titanocene and Zirconocene Complexes with Diaminoacetylenes: Formation of
 Unusual Metallacycles and Fulvene Complexes
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1774
_journal_paper_doi               10.1021/om500121p
_journal_volume                  33
_journal_year                    2014
_chemical_formula_sum            'C37 H53 N4 Zr'
_chemical_formula_weight         645.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            8
_cell_length_a                   8.1846(7)
_cell_length_b                   20.3198(16)
_cell_length_c                   39.301(3)
_cell_measurement_reflns_used    9413
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.2194
_cell_measurement_theta_min      3.3709
_cell_volume                     6536.1(9)
_computing_cell_refinement
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) 
(compiled Oct 27 2011,15:02:11) 
;
_computing_data_collection
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) 
(compiled Oct 27 2011,15:02:11) 
;
_computing_data_reduction
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) 
(compiled Oct 27 2011,15:02:11) 
;
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3543
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Atlas, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.2653
_diffrn_reflns_av_sigmaI/netI    0.0678
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            135134
_diffrn_reflns_theta_full        66.60
_diffrn_reflns_theta_max         66.60
_diffrn_reflns_theta_min         4.35
_exptl_absorpt_coefficient_mu    2.981
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.02419
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) 
(compiled Oct 27 2011,15:02:11) 
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2744
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5774
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0647
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0265P)²+16.1363P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1245
_reflns_number_gt                4335
_reflns_number_total             5774
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500121p_si_001.cif
_cod_data_source_block           pet40
_cod_depositor_comments          'Adding full bibliography for 4082843.cif.'
_cod_database_code               4082843
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zr Zr 0.49159(5) 0.152587(18) 0.166120(9) 0.01527(12) Uani 1 1 d .
N1 N 0.6544(5) 0.0971(2) 0.09211(10) 0.0196(9) Uani 1 1 d .
N2 N 0.5105(5) 0.23451(18) 0.07914(9) 0.0173(8) Uani 1 1 d .
N3 N 0.7398(5) 0.2995(2) 0.13422(10) 0.0182(9) Uani 1 1 d .
N4 N 0.4654(5) 0.3150(2) 0.18661(10) 0.0193(9) Uani 1 1 d .
C1 C 0.6239(6) 0.1437(2) 0.11612(12) 0.0178(10) Uani 1 1 d .
C2 C 0.5693(6) 0.2067(2) 0.11122(12) 0.0177(10) Uani 1 1 d .
C3 C 0.5987(6) 0.2570(2) 0.13936(12) 0.0160(10) Uani 1 1 d .
C4 C 0.4825(6) 0.2633(2) 0.16408(11) 0.0158(9) Uani 1 1 d .
C5 C 0.1846(6) 0.1482(3) 0.17335(14) 0.0265(12) Uani 1 1 d .
H5 H 0.1367 0.1832 0.1859 0.032 Uiso 1 1 calc R
C6 C 0.2398(8) 0.0877(3) 0.18677(14) 0.0292(13) Uani 1 1 d .
H6 H 0.2337 0.0744 0.2099 0.035 Uiso 1 1 calc R
C7 C 0.3049(7) 0.0507(3) 0.16007(14) 0.0305(13) Uani 1 1 d .
H7 H 0.3534 0.0084 0.1619 0.037 Uiso 1 1 calc R
C8 C 0.2858(6) 0.0874(3) 0.12991(14) 0.0224(12) Uani 1 1 d .
H8 H 0.3171 0.0737 0.1077 0.027 Uiso 1 1 calc R
C9 C 0.2130(6) 0.1474(3) 0.13825(14) 0.0254(11) Uani 1 1 d .
H9 H 0.1872 0.1817 0.1228 0.031 Uiso 1 1 calc R
C10 C 0.5851(8) 0.0816(3) 0.21672(15) 0.0382(16) Uani 1 1 d .
H10 H 0.5286 0.0416 0.2210 0.046 Uiso 1 1 calc R
C11 C 0.7204(8) 0.0890(3) 0.19526(14) 0.0385(18) Uani 1 1 d .
H11 H 0.7724 0.0552 0.1825 0.046 Uiso 1 1 calc R
C12 C 0.7637(7) 0.1541(3) 0.19614(13) 0.0335(14) Uani 1 1 d .
H12 H 0.8512 0.1733 0.1837 0.040 Uiso 1 1 calc R
C13 C 0.6589(8) 0.1880(3) 0.21823(15) 0.0335(14) Uani 1 1 d .
H13 H 0.6632 0.2335 0.2237 0.040 Uiso 1 1 calc R
C14 C 0.5476(7) 0.1424(3) 0.23059(13) 0.0363(15) Uani 1 1 d .
H14 H 0.4606 0.1513 0.2459 0.044 Uiso 1 1 calc R
C15 C 0.6827(6) 0.0290(2) 0.10254(13) 0.0211(11) Uani 1 1 d .
H15A H 0.6297 -0.0009 0.0860 0.025 Uiso 1 1 calc R
H15B H 0.6319 0.0216 0.1251 0.025 Uiso 1 1 calc R
C16 C 0.8646(7) 0.0128(3) 0.10460(14) 0.0284(13) Uani 1 1 d .
H16A H 0.8788 -0.0345 0.1099 0.034 Uiso 1 1 calc R
H16B H 0.9154 0.0386 0.1232 0.034 Uiso 1 1 calc R
C17 C 0.9495(7) 0.0289(3) 0.07095(14) 0.0279(13) Uani 1 1 d .
H17A H 1.0685 0.0216 0.0733 0.034 Uiso 1 1 calc R
H17B H 0.9081 -0.0007 0.0529 0.034 Uiso 1 1 calc R
C18 C 0.9175(7) 0.1000(3) 0.06112(14) 0.0279(13) Uani 1 1 d .
H18A H 0.9667 0.1090 0.0386 0.033 Uiso 1 1 calc R
H18B H 0.9695 0.1296 0.0779 0.033 Uiso 1 1 calc R
C19 C 0.7341(7) 0.1139(2) 0.05975(12) 0.0223(11) Uani 1 1 d .
H19A H 0.7162 0.1611 0.0547 0.027 Uiso 1 1 calc R
H19B H 0.6843 0.0879 0.0411 0.027 Uiso 1 1 calc R
C20 C 0.3914(7) 0.1940(3) 0.06099(13) 0.0220(11) Uani 1 1 d .
H20A H 0.2836 0.1976 0.0723 0.026 Uiso 1 1 calc R
H20B H 0.4258 0.1473 0.0618 0.026 Uiso 1 1 calc R
C21 C 0.3767(7) 0.2163(3) 0.02377(14) 0.0305(13) Uani 1 1 d .
H21A H 0.4817 0.2086 0.0119 0.037 Uiso 1 1 calc R
H21B H 0.2914 0.1901 0.0122 0.037 Uiso 1 1 calc R
C22 C 0.3331(8) 0.2886(3) 0.02186(14) 0.0338(14) Uani 1 1 d .
H22A H 0.2207 0.2952 0.0305 0.041 Uiso 1 1 calc R
H22B H 0.3361 0.3032 -0.0022 0.041 Uiso 1 1 calc R
C23 C 0.4515(7) 0.3298(3) 0.04272(14) 0.0314(14) Uani 1 1 d .
H23A H 0.4146 0.3762 0.0430 0.038 Uiso 1 1 calc R
H23B H 0.5613 0.3283 0.0322 0.038 Uiso 1 1 calc R
C24 C 0.4608(6) 0.3034(2) 0.07926(12) 0.0230(12) Uani 1 1 d .
H24A H 0.5405 0.3297 0.0925 0.028 Uiso 1 1 calc R
H24B H 0.3527 0.3077 0.0903 0.028 Uiso 1 1 calc R
C25 C 0.8525(6) 0.2828(3) 0.10680(13) 0.0206(11) Uani 1 1 d .
H25A H 0.7904 0.2682 0.0866 0.025 Uiso 1 1 calc R
H25B H 0.9247 0.2463 0.1141 0.025 Uiso 1 1 calc R
C26 C 0.9554(6) 0.3430(3) 0.09781(12) 0.0249(11) Uani 1 1 d .
H26A H 1.0334 0.3312 0.0795 0.030 Uiso 1 1 calc R
H26B H 0.8832 0.3783 0.0891 0.030 Uiso 1 1 calc R
C27 C 1.0494(6) 0.3682(3) 0.12857(14) 0.0252(12) Uani 1 1 d .
H27A H 1.1050 0.4100 0.1227 0.030 Uiso 1 1 calc R
H27B H 1.1337 0.3358 0.1352 0.030 Uiso 1 1 calc R
C28 C 0.9316(7) 0.3796(3) 0.15829(13) 0.0228(11) Uani 1 1 d .
H28A H 0.9945 0.3912 0.1790 0.027 Uiso 1 1 calc R
H28B H 0.8580 0.4168 0.1529 0.027 Uiso 1 1 calc R
C29 C 0.8312(6) 0.3183(2) 0.16500(13) 0.0204(10) Uani 1 1 d .
H29A H 0.9042 0.2818 0.1719 0.025 Uiso 1 1 calc R
H29B H 0.7538 0.3267 0.1839 0.025 Uiso 1 1 calc R
C30 C 0.4693(6) 0.3823(2) 0.17281(12) 0.0180(10) Uani 1 1 d .
H30A H 0.3653 0.3915 0.1609 0.022 Uiso 1 1 calc R
H30B H 0.5591 0.3860 0.1560 0.022 Uiso 1 1 calc R
C31 C 0.4944(7) 0.4332(2) 0.20094(12) 0.0224(10) Uani 1 1 d .
H31A H 0.4876 0.4780 0.1912 0.027 Uiso 1 1 calc R
H31B H 0.6044 0.4276 0.2110 0.027 Uiso 1 1 calc R
C32 C 0.3646(7) 0.4251(3) 0.22864(14) 0.0290(13) Uani 1 1 d .
H32A H 0.3883 0.4556 0.2477 0.035 Uiso 1 1 calc R
H32B H 0.2560 0.4365 0.2193 0.035 Uiso 1 1 calc R
C33 C 0.3622(6) 0.3550(3) 0.24174(13) 0.0238(11) Uani 1 1 d .
H33A H 0.2728 0.3499 0.2585 0.029 Uiso 1 1 calc R
H33B H 0.4667 0.3453 0.2534 0.029 Uiso 1 1 calc R
C34 C 0.3374(6) 0.3067(2) 0.21258(12) 0.0205(11) Uani 1 1 d .
H34A H 0.3404 0.2611 0.2215 0.025 Uiso 1 1 calc R
H34B H 0.2289 0.3141 0.2021 0.025 Uiso 1 1 calc R
C97 C 0.6436(8) 0.5282(3) 0.48821(15) 0.0377(15) Uani 1 1 d .
H97 H 0.7423 0.5473 0.4802 0.045 Uiso 1 1 calc R
C98 C 0.5820(8) 0.4719(3) 0.47307(14) 0.0365(15) Uani 1 1 d .
H98 H 0.6381 0.4527 0.4544 0.044 Uiso 1 1 calc R
C99 C 0.4404(8) 0.4437(3) 0.48483(14) 0.0353(15) Uani 1 1 d .
H99 H 0.3999 0.4047 0.4745 0.042 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 '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_3
C1 Zr C4 93.70(18) .
C1 Zr C2 32.91(17) .
C4 Zr C2 62.56(16) .
C1 Zr C12 89.10(17) .
C4 Zr C12 91.9(2) .
C2 Zr C12 99.99(17) .
C1 Zr C3 62.39(17) .
C4 Zr C3 32.57(16) .
C2 Zr C3 35.31(15) .
C12 Zr C3 82.99(18) .
C1 Zr C5 124.96(17) .
C4 Zr C5 90.38(18) .
C2 Zr C5 111.38(17) .
C12 Zr C5 145.63(18) .
C3 Zr C5 114.90(17) .
C1 Zr C9 93.00(17) .
C4 Zr C9 89.82(18) .
C2 Zr C9 82.78(16) .
C12 Zr C9 177.19(18) .
C3 Zr C9 99.65(17) .
C5 Zr C9 32.09(17) .
C1 Zr C11 89.89(19) .
C4 Zr C11 123.2(2) .
C2 Zr C11 115.05(19) .
C12 Zr C11 31.4(2) .
C3 Zr C11 111.0(2) .
C5 Zr C11 131.4(2) .
C9 Zr C11 146.6(2) .
C1 Zr C13 117.53(19) .
C4 Zr C13 76.45(17) .
C2 Zr C13 115.40(19) .
C12 Zr C13 31.97(19) .
C3 Zr C13 84.91(18) .
C5 Zr C13 116.75(19) .
C9 Zr C13 146.87(19) .
C11 Zr C13 52.53(19) .
C1 Zr C8 77.94(17) .
C4 Zr C8 118.23(17) .
C2 Zr C8 85.16(16) .
C12 Zr C8 147.56(19) .
C3 Zr C8 115.44(16) .
C5 Zr C8 52.67(16) .
C9 Zr C8 31.71(17) .
C11 Zr C8 117.95(19) .
C13 Zr C8 159.27(19) .
C1 Zr C10 119.1(2) .
C4 Zr C10 126.67(19) .
C2 Zr C10 146.8(2) .
C12 Zr C10 51.9(2) .
C3 Zr C10 133.60(18) .
C5 Zr C10 100.9(2) .
C9 Zr C10 125.37(19) .
C11 Zr C10 31.7(2) .
C13 Zr C10 51.8(2) .
C8 Zr C10 109.50(19) .
C1 Zr C6 128.22(17) .
C4 Zr C6 119.73(19) .
C2 Zr C6 134.35(17) .
C12 Zr C6 124.43(19) .
C3 Zr C6 146.98(18) .
C5 Zr C6 32.08(18) .
C9 Zr C6 52.76(18) .
C11 Zr C6 100.7(2) .
C13 Zr C6 108.6(2) .
C8 Zr C6 52.21(17) .
C10 Zr C6 73.0(2) .
C1 Zr C14 139.86(18) .
C4 Zr C14 96.95(19) .
C2 Zr C14 146.67(18) .
C12 Zr C14 52.06(18) .
C3 Zr C14 114.49(19) .
C5 Zr C14 93.62(18) .
C9 Zr C14 125.50(18) .
C11 Zr C14 52.26(18) .
C13 Zr C14 31.3(2) .
C8 Zr C14 128.13(19) .
C10 Zr C14 31.1(2) .
C6 Zr C14 77.99(19) .
C1 Zr C7 98.06(17) .
C4 Zr C7 141.02(18) .
C2 Zr C7 115.00(17) .
C12 Zr C7 125.1(2) .
C3 Zr C7 147.14(17) .
C5 Zr C7 52.75(18) .
C9 Zr C7 52.70(18) .
C11 Zr C7 94.0(2) .
C13 Zr C7 127.87(19) .
C8 Zr C7 31.71(17) .
C10 Zr C7 78.35(19) .
C6 Zr C7 31.38(18) .
C14 Zr C7 97.5(2) .
C1 N1 C15 119.6(4) .
C1 N1 C19 121.3(4) .
C15 N1 C19 113.1(4) .
C24 N2 C20 110.9(4) .
C24 N2 C2 117.4(4) .
C20 N2 C2 115.0(4) .
C3 N3 C25 117.8(4) .
C3 N3 C29 116.3(4) .
C25 N3 C29 110.2(4) .
C4 N4 C34 115.5(4) .
C4 N4 C30 117.9(4) .
C34 N4 C30 112.2(4) .
N1 C1 C2 127.8(4) .
N1 C1 Zr 138.5(4) .
C2 C1 Zr 83.7(3) .
C1 C2 N2 126.2(4) .
C1 C2 C3 118.2(4) .
N2 C2 C3 114.7(4) .
C1 C2 Zr 63.3(3) .
N2 C2 Zr 146.0(3) .
C3 C2 Zr 73.1(3) .
C4 C3 N3 126.5(4) .
C4 C3 C2 118.0(4) .
N3 C3 C2 114.9(4) .
C4 C3 Zr 62.7(2) .
N3 C3 Zr 146.2(3) .
C2 C3 Zr 71.6(3) .
C3 C4 N4 126.8(4) .
C3 C4 Zr 84.7(3) .
N4 C4 Zr 137.7(3) .
C9 C5 C6 107.7(5) .
C9 C5 Zr 74.0(3) .
C6 C5 Zr 75.8(3) .
C7 C6 C5 108.0(5) .
C7 C6 Zr 74.5(3) .
C5 C6 Zr 72.1(3) .
C6 C7 C8 107.8(5) .
C6 C7 Zr 74.1(3) .
C8 C7 Zr 73.7(3) .
C9 C8 C7 108.2(5) .
C9 C8 Zr 72.5(3) .
C7 C8 Zr 74.6(3) .
C8 C9 C5 108.2(5) .
C8 C9 Zr 75.7(3) .
C5 C9 Zr 73.9(3) .
C14 C10 C11 108.5(5) .
C14 C10 Zr 74.8(3) .
C11 C10 Zr 73.1(3) .
C12 C11 C10 107.0(5) .
C12 C11 Zr 73.2(3) .
C10 C11 Zr 75.1(3) .
C11 C12 C13 109.4(6) .
C11 C12 Zr 75.4(3) .
C13 C12 Zr 75.8(3) .
C14 C13 C12 106.9(5) .
C14 C13 Zr 75.0(3) .
C12 C13 Zr 72.2(3) .
C10 C14 C13 108.2(5) .
C10 C14 Zr 74.0(3) .
C13 C14 Zr 73.7(3) .
N1 C15 C16 111.9(4) .
C15 C16 C17 110.5(4) .
C18 C17 C16 110.2(4) .
C17 C18 C19 110.8(5) .
N1 C19 C18 111.3(4) .
N2 C20 C21 110.5(4) .
C22 C21 C20 110.6(5) .
C21 C22 C23 110.9(5) .
C22 C23 C24 110.1(5) .
N2 C24 C23 110.2(4) .
N3 C25 C26 109.5(4) .
C27 C26 C25 111.4(4) .
C26 C27 C28 109.8(4) .
C29 C28 C27 110.5(4) .
N3 C29 C28 110.2(4) .
N4 C30 C31 111.4(4) .
C30 C31 C32 110.5(4) .
C33 C32 C31 110.6(4) .
C32 C33 C34 110.6(4) .
N4 C34 C33 110.7(4) .
C98 C97 C99 119.3(6) 5_666
C99 C98 C97 120.5(6) .
C98 C99 C97 120.2(6) 5_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr C1 2.251(5) .
Zr C4 2.253(4) .
Zr C2 2.504(5) .
Zr C12 2.521(5) .
Zr C3 2.525(5) .
Zr C5 2.530(5) .
Zr C9 2.532(5) .
Zr C11 2.548(6) .
Zr C13 2.566(5) .
Zr C8 2.572(5) .
Zr C10 2.573(5) .
Zr C6 2.578(6) .
Zr C14 2.583(5) .
Zr C7 2.584(5) .
N1 C1 1.361(6) .
N1 C15 1.461(6) .
N1 C19 1.469(6) .
N2 C24 1.458(6) .
N2 C20 1.461(6) .
N2 C2 1.463(6) .
N3 C3 1.456(6) .
N3 C25 1.459(6) .
N3 C29 1.473(6) .
N4 C4 1.380(6) .
N4 C34 1.472(6) .
N4 C30 1.473(6) .
C1 C2 1.368(7) .
C2 C3 1.525(7) .
C3 C4 1.365(7) .
C5 C9 1.399(8) .
C5 C6 1.412(8) .
C6 C7 1.396(8) .
C7 C8 1.409(8) .
C8 C9 1.395(8) .
C10 C14 1.384(9) .
C10 C11 1.400(9) .
C11 C12 1.371(9) .
C12 C13 1.402(8) .
C13 C14 1.388(9) .
C15 C16 1.527(8) .
C16 C17 1.529(7) .
C17 C18 1.518(7) .
C18 C19 1.528(7) .
C20 C21 1.536(7) .
C21 C22 1.513(8) .
C22 C23 1.521(8) .
C23 C24 1.535(7) .
C25 C26 1.526(7) .
C26 C27 1.523(7) .
C27 C28 1.532(7) .
C28 C29 1.515(7) .
C30 C31 1.527(6) .
C31 C32 1.530(7) .
C32 C33 1.515(8) .
C33 C34 1.523(7) .
C97 C98 1.384(9) .
C97 C99 1.387(9) 5_666
C98 C99 1.373(9) .
C99 C97 1.386(9) 5_666
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_4
C15 N1 C1 C2 -168.6(5) . .
C19 N1 C1 C2 40.6(8) . .
C15 N1 C1 Zr -36.5(7) . .
C19 N1 C1 Zr 172.6(4) . .
C4 Zr C1 N1 -162.1(5) . .
C2 Zr C1 N1 -143.9(7) . .
C12 Zr C1 N1 106.1(5) . .
C3 Zr C1 N1 -171.4(6) . .
C5 Zr C1 N1 -69.0(6) . .
C9 Zr C1 N1 -72.1(5) . .
C11 Zr C1 N1 74.7(5) . .
C13 Zr C1 N1 121.3(5) . .
C8 Zr C1 N1 -44.0(5) . .
C10 Zr C1 N1 61.8(6) . .
C6 Zr C1 N1 -29.0(6) . .
C14 Zr C1 N1 92.6(6) . .
C7 Zr C1 N1 -19.3(5) . .
C4 Zr C1 C2 -18.2(3) . .
C12 Zr C1 C2 -110.1(3) . .
C3 Zr C1 C2 -27.5(3) . .
C5 Zr C1 C2 74.8(3) . .
C9 Zr C1 C2 71.8(3) . .
C11 Zr C1 C2 -141.5(3) . .
C13 Zr C1 C2 -94.9(3) . .
C8 Zr C1 C2 99.9(3) . .
C10 Zr C1 C2 -154.4(3) . .
C6 Zr C1 C2 114.9(3) . .
C14 Zr C1 C2 -123.6(4) . .
C7 Zr C1 C2 124.5(3) . .
N1 C1 C2 N2 9.0(8) . .
Zr C1 C2 N2 -141.4(5) . .
N1 C1 C2 C3 -159.3(5) . .
Zr C1 C2 C3 50.3(4) . .
N1 C1 C2 Zr 150.4(6) . .
C24 N2 C2 C1 -178.7(5) . .
C20 N2 C2 C1 48.1(7) . .
C24 N2 C2 C3 -10.1(6) . .
C20 N2 C2 C3 -143.2(4) . .
C24 N2 C2 Zr 86.2(7) . .
C20 N2 C2 Zr -47.0(7) . .
C4 Zr C2 C1 159.4(3) . .
C12 Zr C2 C1 72.5(3) . .
C3 Zr C2 C1 134.9(4) . .
C5 Zr C2 C1 -121.9(3) . .
C9 Zr C2 C1 -107.0(3) . .
C11 Zr C2 C1 43.4(3) . .
C13 Zr C2 C1 102.0(3) . .
C8 Zr C2 C1 -75.2(3) . .
C10 Zr C2 C1 43.6(5) . .
C6 Zr C2 C1 -94.7(3) . .
C14 Zr C2 C1 102.2(4) . .
C7 Zr C2 C1 -64.2(3) . .
C1 Zr C2 N2 115.9(7) . .
C4 Zr C2 N2 -84.7(6) . .
C12 Zr C2 N2 -171.7(6) . .
C3 Zr C2 N2 -109.3(7) . .
C5 Zr C2 N2 -6.0(6) . .
C9 Zr C2 N2 8.8(6) . .
C11 Zr C2 N2 159.3(6) . .
C13 Zr C2 N2 -142.1(6) . .
C8 Zr C2 N2 40.6(6) . .
C10 Zr C2 N2 159.5(5) . .
C6 Zr C2 N2 21.2(7) . .
C14 Zr C2 N2 -141.9(5) . .
C7 Zr C2 N2 51.7(6) . .
C1 Zr C2 C3 -134.9(4) . .
C4 Zr C2 C3 24.5(3) . .
C12 Zr C2 C3 -62.4(3) . .
C5 Zr C2 C3 103.3(3) . .
C9 Zr C2 C3 118.1(3) . .
C11 Zr C2 C3 -91.4(3) . .
C13 Zr C2 C3 -32.9(3) . .
C8 Zr C2 C3 149.9(3) . .
C10 Zr C2 C3 -91.3(4) . .
C6 Zr C2 C3 130.4(3) . .
C14 Zr C2 C3 -32.7(4) . .
C7 Zr C2 C3 161.0(3) . .
C25 N3 C3 C4 178.1(5) . .
C29 N3 C3 C4 43.9(7) . .
C25 N3 C3 C2 -10.4(6) . .
C29 N3 C3 C2 -144.6(4) . .
C25 N3 C3 Zr 83.5(7) . .
C29 N3 C3 Zr -50.7(7) . .
C1 C2 C3 C4 -89.5(6) . .
N2 C2 C3 C4 100.9(5) . .
Zr C2 C3 C4 -43.5(4) . .
C1 C2 C3 N3 98.3(5) . .
N2 C2 C3 N3 -71.3(5) . .
Zr C2 C3 N3 144.2(4) . .
C1 C2 C3 Zr -46.0(4) . .
N2 C2 C3 Zr 144.4(4) . .
C1 Zr C3 C4 162.6(3) . .
C2 Zr C3 C4 136.8(4) . .
C12 Zr C3 C4 -104.8(3) . .
C5 Zr C3 C4 44.5(3) . .
C9 Zr C3 C4 74.2(3) . .
C11 Zr C3 C4 -119.2(3) . .
C13 Zr C3 C4 -72.7(3) . .
C8 Zr C3 C4 103.2(3) . .
C10 Zr C3 C4 -92.4(4) . .
C6 Zr C3 C4 44.1(4) . .
C14 Zr C3 C4 -62.2(3) . .
C7 Zr C3 C4 103.8(4) . .
C1 Zr C3 N3 -81.8(6) . .
C4 Zr C3 N3 115.7(7) . .
C2 Zr C3 N3 -107.5(7) . .
C12 Zr C3 N3 10.9(6) . .
C5 Zr C3 N3 160.2(6) . .
C9 Zr C3 N3 -170.1(6) . .
C11 Zr C3 N3 -3.5(6) . .
C13 Zr C3 N3 43.0(6) . .
C8 Zr C3 N3 -141.1(6) . .
C10 Zr C3 N3 23.3(7) . .
C6 Zr C3 N3 159.8(5) . .
C14 Zr C3 N3 53.4(6) . .
C7 Zr C3 N3 -140.6(5) . .
C1 Zr C3 C2 25.8(3) . .
C4 Zr C3 C2 -136.8(4) . .
C12 Zr C3 C2 118.4(3) . .
C5 Zr C3 C2 -92.3(3) . .
C9 Zr C3 C2 -62.6(3) . .
C11 Zr C3 C2 104.0(3) . .
C13 Zr C3 C2 150.5(3) . .
C8 Zr C3 C2 -33.6(3) . .
C10 Zr C3 C2 130.8(3) . .
C6 Zr C3 C2 -92.7(4) . .
C14 Zr C3 C2 161.0(3) . .
C7 Zr C3 C2 -33.0(4) . .
N3 C3 C4 N4 7.8(8) . .
C2 C3 C4 N4 -163.4(4) . .
Zr C3 C4 N4 149.2(5) . .
N3 C3 C4 Zr -141.4(4) . .
C2 C3 C4 Zr 47.4(4) . .
C34 N4 C4 C3 -175.1(5) . .
C30 N4 C4 C3 48.4(7) . .
C34 N4 C4 Zr -44.4(7) . .
C30 N4 C4 Zr 179.1(4) . .
C1 Zr C4 C3 -15.4(3) . .
C2 Zr C4 C3 -26.5(3) . .
C12 Zr C4 C3 73.8(3) . .
C5 Zr C4 C3 -140.5(3) . .
C9 Zr C4 C3 -108.4(3) . .
C11 Zr C4 C3 76.9(3) . .
C13 Zr C4 C3 102.0(3) . .
C8 Zr C4 C3 -93.7(3) . .
C10 Zr C4 C3 115.6(3) . .
C6 Zr C4 C3 -154.1(3) . .
C14 Zr C4 C3 125.8(3) . .
C7 Zr C4 C3 -123.1(3) . .
C1 Zr C4 N4 -157.9(5) . .
C2 Zr C4 N4 -168.9(6) . .
C12 Zr C4 N4 -68.7(5) . .
C3 Zr C4 N4 -142.4(7) . .
C5 Zr C4 N4 77.0(5) . .
C9 Zr C4 N4 109.1(5) . .
C11 Zr C4 N4 -65.6(6) . .
C13 Zr C4 N4 -40.4(5) . .
C8 Zr C4 N4 123.8(5) . .
C10 Zr C4 N4 -26.9(6) . .
C6 Zr C4 N4 63.4(6) . .
C14 Zr C4 N4 -16.7(5) . .
C7 Zr C4 N4 94.5(5) . .
C1 Zr C5 C9 -5.7(4) . .
C4 Zr C5 C9 89.1(3) . .
C2 Zr C5 C9 28.5(4) . .
C12 Zr C5 C9 -177.0(4) . .
C3 Zr C5 C9 66.9(4) . .
C11 Zr C5 C9 -133.6(3) . .
C13 Zr C5 C9 164.0(3) . .
C8 Zr C5 C9 -37.1(3) . .
C10 Zr C5 C9 -143.4(3) . .
C6 Zr C5 C9 -113.5(5) . .
C14 Zr C5 C9 -174.0(3) . .
C7 Zr C5 C9 -77.3(3) . .
C1 Zr C5 C6 107.8(3) . .
C4 Zr C5 C6 -157.4(3) . .
C2 Zr C5 C6 142.1(3) . .
C12 Zr C5 C6 -63.5(5) . .
C3 Zr C5 C6 -179.6(3) . .
C9 Zr C5 C6 113.5(5) . .
C11 Zr C5 C6 -20.1(4) . .
C13 Zr C5 C6 -82.4(4) . .
C8 Zr C5 C6 76.4(3) . .
C10 Zr C5 C6 -29.9(4) . .
C14 Zr C5 C6 -60.4(3) . .
C7 Zr C5 C6 36.3(3) . .
C9 C5 C6 C7 1.3(6) . .
Zr C5 C6 C7 -66.4(4) . .
C9 C5 C6 Zr 67.7(4) . .
C1 Zr C6 C7 18.5(5) . .
C4 Zr C6 C7 141.5(3) . .
C2 Zr C6 C7 62.1(4) . .
C12 Zr C6 C7 -102.5(4) . .
C3 Zr C6 C7 116.0(4) . .
C5 Zr C6 C7 115.3(5) . .
C9 Zr C6 C7 77.5(4) . .
C11 Zr C6 C7 -79.9(4) . .
C13 Zr C6 C7 -133.8(4) . .
C8 Zr C6 C7 37.3(3) . .
C10 Zr C6 C7 -95.5(4) . .
C14 Zr C6 C7 -127.3(4) . .
C1 Zr C6 C5 -96.7(4) . .
C4 Zr C6 C5 26.3(4) . .
C2 Zr C6 C5 -53.2(4) . .
C12 Zr C6 C5 142.2(3) . .
C3 Zr C6 C5 0.7(5) . .
C9 Zr C6 C5 -37.7(3) . .
C11 Zr C6 C5 164.8(3) . .
C13 Zr C6 C5 110.9(3) . .
C8 Zr C6 C5 -78.0(3) . .
C10 Zr C6 C5 149.3(4) . .
C14 Zr C6 C5 117.5(3) . .
C7 Zr C6 C5 -115.3(5) . .
C5 C6 C7 C8 -1.7(7) . .
Zr C6 C7 C8 -66.5(4) . .
C5 C6 C7 Zr 64.8(4) . .
C1 Zr C7 C6 -165.4(4) . .
C4 Zr C7 C6 -59.2(5) . .
C2 Zr C7 C6 -135.8(3) . .
C12 Zr C7 C6 100.0(4) . .
C3 Zr C7 C6 -115.4(4) . .
C5 Zr C7 C6 -37.1(3) . .
C9 Zr C7 C6 -77.8(4) . .
C11 Zr C7 C6 104.2(4) . .
C13 Zr C7 C6 60.1(4) . .
C8 Zr C7 C6 -114.5(5) . .
C10 Zr C7 C6 76.4(4) . .
C14 Zr C7 C6 51.7(4) . .
C1 Zr C7 C8 -50.9(3) . .
C4 Zr C7 C8 55.3(4) . .
C2 Zr C7 C8 -21.3(4) . .
C12 Zr C7 C8 -145.5(3) . .
C3 Zr C7 C8 -1.0(5) . .
C5 Zr C7 C8 77.4(3) . .
C9 Zr C7 C8 36.7(3) . .
C11 Zr C7 C8 -141.4(3) . .
C13 Zr C7 C8 174.6(3) . .
C10 Zr C7 C8 -169.1(4) . .
C6 Zr C7 C8 114.5(5) . .
C14 Zr C7 C8 166.2(3) . .
C6 C7 C8 C9 1.5(6) . .
Zr C7 C8 C9 -65.3(4) . .
C6 C7 C8 Zr 66.8(4) . .
C1 Zr C8 C9 -116.6(3) . .
C4 Zr C8 C9 -28.9(4) . .
C2 Zr C8 C9 -84.1(3) . .
C12 Zr C8 C9 174.9(3) . .
C3 Zr C8 C9 -65.4(3) . .
C5 Zr C8 C9 37.6(3) . .
C11 Zr C8 C9 160.0(3) . .
C13 Zr C8 C9 103.0(6) . .
C10 Zr C8 C9 126.5(3) . .
C6 Zr C8 C9 78.3(3) . .
C14 Zr C8 C9 97.7(4) . .
C7 Zr C8 C9 115.2(5) . .
C1 Zr C8 C7 128.2(3) . .
C4 Zr C8 C7 -144.1(3) . .
C2 Zr C8 C7 160.7(3) . .
C12 Zr C8 C7 59.7(5) . .
C3 Zr C8 C7 179.4(3) . .
C5 Zr C8 C7 -77.6(3) . .
C9 Zr C8 C7 -115.2(5) . .
C11 Zr C8 C7 44.9(4) . .
C13 Zr C8 C7 -12.2(7) . .
C10 Zr C8 C7 11.3(4) . .
C6 Zr C8 C7 -36.8(3) . .
C14 Zr C8 C7 -17.5(4) . .
C7 C8 C9 C5 -0.7(6) . .
Zr C8 C9 C5 -67.4(4) . .
C7 C8 C9 Zr 66.7(4) . .
C6 C5 C9 C8 -0.3(6) . .
Zr C5 C9 C8 68.6(4) . .
C6 C5 C9 Zr -68.9(4) . .
C1 Zr C9 C8 61.1(3) . .
C4 Zr C9 C8 154.8(3) . .
C2 Zr C9 C8 92.5(3) . .
C12 Zr C9 C8 -77(4) . .
C3 Zr C9 C8 123.6(3) . .
C5 Zr C9 C8 -114.2(5) . .
C11 Zr C9 C8 -33.2(5) . .
C13 Zr C9 C8 -140.9(4) . .
C10 Zr C9 C8 -68.3(4) . .
C6 Zr C9 C8 -76.5(3) . .
C14 Zr C9 C8 -106.8(3) . .
C7 Zr C9 C8 -36.7(3) . .
C1 Zr C9 C5 175.3(3) . .
C4 Zr C9 C5 -91.0(3) . .
C2 Zr C9 C5 -153.3(3) . .
C12 Zr C9 C5 37(4) . .
C3 Zr C9 C5 -122.2(3) . .
C11 Zr C9 C5 80.9(5) . .
C13 Zr C9 C5 -26.7(5) . .
C8 Zr C9 C5 114.2(5) . .
C10 Zr C9 C5 45.9(4) . .
C6 Zr C9 C5 37.7(3) . .
C14 Zr C9 C5 7.4(4) . .
C7 Zr C9 C5 77.4(3) . .
C1 Zr C10 C14 140.4(4) . .
C4 Zr C10 C14 19.9(5) . .
C2 Zr C10 C14 115.0(4) . .
C12 Zr C10 C14 77.8(4) . .
C3 Zr C10 C14 62.0(5) . .
C5 Zr C10 C14 -78.8(4) . .
C9 Zr C10 C14 -101.7(4) . .
C11 Zr C10 C14 115.2(5) . .
C13 Zr C10 C14 36.8(4) . .
C8 Zr C10 C14 -132.9(4) . .
C6 Zr C10 C14 -94.9(4) . .
C7 Zr C10 C14 -126.8(4) . .
C1 Zr C10 C11 25.1(4) . .
C4 Zr C10 C11 -95.3(4) . .
C2 Zr C10 C11 -0.3(6) . .
C12 Zr C10 C11 -37.5(4) . .
C3 Zr C10 C11 -53.2(5) . .
C5 Zr C10 C11 166.0(4) . .
C9 Zr C10 C11 143.1(4) . .
C13 Zr C10 C11 -78.5(4) . .
C8 Zr C10 C11 111.9(4) . .
C6 Zr C10 C11 149.9(4) . .
C14 Zr C10 C11 -115.2(5) . .
C7 Zr C10 C11 117.9(4) . .
C14 C10 C11 C12 -0.2(6) . .
Zr C10 C11 C12 66.8(4) . .
C14 C10 C11 Zr -67.0(4) . .
C1 Zr C11 C12 88.5(4) . .
C4 Zr C11 C12 -5.9(4) . .
C2 Zr C11 C12 66.5(4) . .
C3 Zr C11 C12 28.3(4) . .
C5 Zr C11 C12 -131.9(4) . .
C9 Zr C11 C12 -176.3(3) . .
C13 Zr C11 C12 -37.3(3) . .
C8 Zr C11 C12 164.7(3) . .
C10 Zr C11 C12 -113.3(5) . .
C6 Zr C11 C12 -142.5(4) . .
C14 Zr C11 C12 -77.0(4) . .
C7 Zr C11 C12 -173.5(4) . .
C1 Zr C11 C10 -158.2(4) . .
C4 Zr C11 C10 107.4(4) . .
C2 Zr C11 C10 179.8(4) . .
C12 Zr C11 C10 113.3(5) . .
C3 Zr C11 C10 141.6(4) . .
C5 Zr C11 C10 -18.5(5) . .
C9 Zr C11 C10 -62.9(5) . .
C13 Zr C11 C10 76.1(4) . .
C8 Zr C11 C10 -82.0(4) . .
C6 Zr C11 C10 -29.2(4) . .
C14 Zr C11 C10 36.3(4) . .
C7 Zr C11 C10 -60.1(4) . .
C10 C11 C12 C13 0.8(6) . .
Zr C11 C12 C13 68.9(4) . .
C10 C11 C12 Zr -68.1(4) . .
C1 Zr C12 C11 -91.3(4) . .
C4 Zr C12 C11 175.1(4) . .
C2 Zr C12 C11 -122.5(4) . .
C3 Zr C12 C11 -153.5(4) . .
C5 Zr C12 C11 81.6(5) . .
C9 Zr C12 C11 47(4) . .
C13 Zr C12 C11 114.8(5) . .
C8 Zr C12 C11 -25.7(5) . .
C10 Zr C12 C11 37.9(4) . .
C6 Zr C12 C11 46.4(4) . .
C14 Zr C12 C11 77.7(4) . .
C7 Zr C12 C11 8.0(4) . .
C1 Zr C12 C13 153.9(4) . .
C4 Zr C12 C13 60.2(4) . .
C2 Zr C12 C13 122.7(4) . .
C3 Zr C12 C13 91.6(4) . .
C5 Zr C12 C13 -33.2(6) . .
C9 Zr C12 C13 -68(4) . .
C11 Zr C12 C13 -114.8(5) . .
C8 Zr C12 C13 -140.6(4) . .
C10 Zr C12 C13 -76.9(4) . .
C6 Zr C12 C13 -68.4(4) . .
C14 Zr C12 C13 -37.1(3) . .
C7 Zr C12 C13 -106.9(4) . .
C11 C12 C13 C14 -1.0(6) . .
Zr C12 C13 C14 67.6(4) . .
C11 C12 C13 Zr -68.6(4) . .
C1 Zr C13 C14 -143.4(4) . .
C4 Zr C13 C14 129.5(4) . .
C2 Zr C13 C14 179.8(3) . .
C12 Zr C13 C14 -113.6(5) . .
C3 Zr C13 C14 161.5(4) . .
C5 Zr C13 C14 46.1(4) . .
C9 Zr C13 C14 61.6(5) . .
C11 Zr C13 C14 -77.1(4) . .
C8 Zr C13 C14 -8.0(7) . .
C10 Zr C13 C14 -36.6(4) . .
C6 Zr C13 C14 12.3(4) . .
C7 Zr C13 C14 -16.1(5) . .
C1 Zr C13 C12 -29.7(4) . .
C4 Zr C13 C12 -116.8(4) . .
C2 Zr C13 C12 -66.5(4) . .
C3 Zr C13 C12 -84.9(4) . .
C5 Zr C13 C12 159.7(4) . .
C9 Zr C13 C12 175.2(4) . .
C11 Zr C13 C12 36.6(4) . .
C8 Zr C13 C12 105.6(6) . .
C10 Zr C13 C12 77.0(4) . .
C6 Zr C13 C12 126.0(4) . .
C14 Zr C13 C12 113.6(5) . .
C7 Zr C13 C12 97.5(4) . .
C11 C10 C14 C13 -0.4(7) . .
Zr C10 C14 C13 -66.3(4) . .
C11 C10 C14 Zr 65.9(4) . .
C12 C13 C14 C10 0.8(6) . .
Zr C13 C14 C10 66.5(4) . .
C12 C13 C14 Zr -65.7(4) . .
C1 Zr C14 C10 -59.8(5) . .
C4 Zr C14 C10 -164.0(4) . .
C2 Zr C14 C10 -115.3(4) . .
C12 Zr C14 C10 -77.0(4) . .
C3 Zr C14 C10 -135.4(4) . .
C5 Zr C14 C10 105.1(4) . .
C9 Zr C14 C10 101.2(4) . .
C11 Zr C14 C10 -37.0(4) . .
C13 Zr C14 C10 -115.0(5) . .
C8 Zr C14 C10 61.4(4) . .
C6 Zr C14 C10 77.0(4) . .
C7 Zr C14 C10 52.3(4) . .
C1 Zr C14 C13 55.2(5) . .
C4 Zr C14 C13 -49.0(4) . .
C2 Zr C14 C13 -0.3(5) . .
C12 Zr C14 C13 38.0(4) . .
C3 Zr C14 C13 -20.4(4) . .
C5 Zr C14 C13 -139.9(4) . .
C9 Zr C14 C13 -143.8(3) . .
C11 Zr C14 C13 78.0(4) . .
C8 Zr C14 C13 176.4(3) . .
C10 Zr C14 C13 115.0(5) . .
C6 Zr C14 C13 -168.0(4) . .
C7 Zr C14 C13 167.2(4) . .
C1 N1 C15 C16 -97.7(5) . .
C19 N1 C15 C16 55.5(6) . .
N1 C15 C16 C17 -54.5(6) . .
C15 C16 C17 C18 54.7(6) . .
C16 C17 C18 C19 -55.4(6) . .
C1 N1 C19 C18 96.9(5) . .
C15 N1 C19 C18 -55.7(6) . .
C17 C18 C19 N1 55.5(6) . .
C24 N2 C20 C21 60.8(5) . .
C2 N2 C20 C21 -163.1(4) . .
N2 C20 C21 C22 -56.1(6) . .
C20 C21 C22 C23 52.9(7) . .
C21 C22 C23 C24 -53.6(6) . .
C20 N2 C24 C23 -61.6(5) . .
C2 N2 C24 C23 163.4(4) . .
C22 C23 C24 N2 57.6(6) . .
C3 N3 C25 C26 161.1(4) . .
C29 N3 C25 C26 -62.1(5) . .
N3 C25 C26 C27 57.8(6) . .
C25 C26 C27 C28 -53.0(6) . .
C26 C27 C28 C29 52.9(6) . .
C3 N3 C29 C28 -159.6(4) . .
C25 N3 C29 C28 62.9(5) . .
C27 C28 C29 N3 -57.9(6) . .
C4 N4 C30 C31 -164.9(4) . .
C34 N4 C30 C31 57.2(6) . .
N4 C30 C31 C32 -54.7(6) . .
C30 C31 C32 C33 54.1(6) . .
C31 C32 C33 C34 -55.4(6) . .
C4 N4 C34 C33 163.0(4) . .
C30 N4 C34 C33 -58.1(5) . .
C32 C33 C34 N4 57.0(6) . .
C99 C97 C98 C99 -0.9(10) 5_666 .
C97 C98 C99 C97 0.9(10) . 5_666
