#------------------------------------------------------------------------------
#$Date: 2025-08-21 12:25:49 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301846 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/67/7006728.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_7006728
loop_
_publ_author_name
'Chmura, Amanda J.'
'Davidson, Matthew G.'
'Jones, Matthew D.'
'Lunn, Matthew D.'
'Mahon, Mary F.'
_publ_section_title
;
 Group 4 complexes of amine bis(phenolate)s and their application for
 the ring opening polymerisation of cyclic esters.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              887
_journal_page_last               889
_journal_paper_doi               10.1039/b513345a
_journal_year                    2006
_chemical_formula_moiety         'C62 H94 N2 O4 Zr, 2(C7 H8)'
_chemical_formula_sum            'C76 H110 N2 O4 Zr'
_chemical_formula_weight         1206.88
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.993(2)
_cell_angle_beta                 103.472(2)
_cell_angle_gamma                103.426(2)
_cell_formula_units_Z            2
_cell_length_a                   11.8630(4)
_cell_length_b                   15.1170(5)
_cell_length_c                   20.9790(8)
_cell_measurement_reflns_used    44520
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.465
_cell_measurement_theta_min      2.910
_cell_volume                     3543.0(2)
_computing_cell_refinement       'HKL Scalepack (Otwinski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'HKL Denzo & Scalepack (Otwinski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
SIR97- Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C. ,
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
(1999) J. Appl. Cryst. 32, 115-119.
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'nonius kappa CCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_av_sigmaI/netI    0.0904
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18613
_diffrn_reflns_theta_full        22.48
_diffrn_reflns_theta_max         22.48
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.202
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.881
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     779
_refine_ls_number_reflns         9022
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0562
_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)+(0.0887P)²+1.6993P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1447
_refine_ls_wR_factor_ref         0.1715
_reflns_number_gt                7058
_reflns_number_total             9022
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b513345a.txt
_cod_data_source_block           Zr(1b)2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7006728
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.04487(3) 0.30310(3) 0.256556(18) 0.02887(17) Uani 1 1 d . . .
O1 O -0.0975(2) 0.3563(2) 0.24957(13) 0.0329(7) Uani 1 1 d . . .
N1 N 0.0369(3) 0.3151(2) 0.36955(16) 0.0310(8) Uani 1 1 d . . .
C1 C -0.0083(4) 0.3955(3) 0.3836(2) 0.0320(10) Uani 1 1 d . . .
H1A H 0.0406 0.4499 0.3692 0.038 Uiso 1 1 calc R . .
H1B H 0.0037 0.4059 0.4318 0.038 Uiso 1 1 calc R . .
O2 O 0.1791(2) 0.2462(2) 0.29848(12) 0.0330(7) Uani 1 1 d . . .
N2 N 0.0695(3) 0.2956(2) 0.14640(16) 0.0310(8) Uani 1 1 d . . .
C2 C 0.1621(4) 0.3333(3) 0.4121(2) 0.0339(10) Uani 1 1 d . . .
H2A H 0.2127 0.3854 0.3964 0.041 Uiso 1 1 calc R . .
H2B H 0.1611 0.3520 0.4577 0.041 Uiso 1 1 calc R . .
O3 O -0.0619(2) 0.1790(2) 0.22165(13) 0.0325(7) Uani 1 1 d . . .
C3 C 0.0489(4) 0.1998(3) 0.1181(2) 0.0350(10) Uani 1 1 d . . .
H3A H 0.1080 0.1718 0.1462 0.042 Uiso 1 1 calc R . .
H3B H 0.0661 0.2018 0.0741 0.042 Uiso 1 1 calc R . .
O4 O 0.1513(2) 0.4273(2) 0.25465(13) 0.0338(7) Uani 1 1 d . . .
C4 C 0.1976(4) 0.3407(3) 0.1488(2) 0.0341(10) Uani 1 1 d . . .
H4A H 0.2494 0.3139 0.1827 0.041 Uiso 1 1 calc R . .
H4B H 0.2129 0.3253 0.1058 0.041 Uiso 1 1 calc R . .
C5 C -0.0372(4) 0.2312(3) 0.3874(2) 0.0358(10) Uani 1 1 d . . .
H5A H -0.0379 0.2392 0.4338 0.054 Uiso 1 1 calc R . .
H5B H -0.0036 0.1794 0.3802 0.054 Uiso 1 1 calc R . .
H5C H -0.1191 0.2196 0.3599 0.054 Uiso 1 1 calc R . .
C6 C -0.0128(4) 0.3415(3) 0.1023(2) 0.0381(11) Uani 1 1 d . . .
H6A H -0.0010 0.3374 0.0577 0.057 Uiso 1 1 calc R . .
H6B H 0.0044 0.4059 0.1189 0.057 Uiso 1 1 calc R . .
H6C H -0.0959 0.3113 0.1014 0.057 Uiso 1 1 calc R . .
C11 C -0.1757(4) 0.3734(3) 0.2825(2) 0.0308(10) Uani 1 1 d . . .
C12 C -0.2931(4) 0.3777(3) 0.2510(2) 0.0325(10) Uani 1 1 d . . .
C13 C -0.3668(4) 0.3931(3) 0.2913(2) 0.0387(11) Uani 1 1 d . . .
H13A H -0.4460 0.3956 0.2704 0.046 Uiso 1 1 calc R . .
C14 C -0.3328(4) 0.4048(3) 0.3596(2) 0.0374(11) Uani 1 1 d . . .
C15 C -0.2148(4) 0.4025(3) 0.3884(2) 0.0375(11) Uani 1 1 d . . .
H15A H -0.1868 0.4114 0.4350 0.045 Uiso 1 1 calc R . .
C16 C -0.1379(4) 0.3878(3) 0.35120(19) 0.0320(10) Uani 1 1 d . . .
C17 C -0.3356(4) 0.3725(3) 0.1753(2) 0.0374(11) Uani 1 1 d . . .
C18 C -0.4155(4) 0.4215(3) 0.4024(2) 0.0415(11) Uani 1 1 d . . .
C21 C 0.2274(4) 0.2138(3) 0.35533(19) 0.0324(10) Uani 1 1 d . . .
C22 C 0.2833(4) 0.1402(3) 0.3565(2) 0.0357(10) Uani 1 1 d . . .
C23 C 0.3289(4) 0.1137(3) 0.4182(2) 0.0399(11) Uani 1 1 d . . .
H23A H 0.3680 0.0653 0.4202 0.048 Uiso 1 1 calc R . .
C24 C 0.3207(4) 0.1540(3) 0.4772(2) 0.0408(11) Uani 1 1 d . . .
C25 C 0.2648(4) 0.2245(3) 0.4744(2) 0.0372(11) Uani 1 1 d . . .
H25A H 0.2573 0.2527 0.5139 0.045 Uiso 1 1 calc R . .
C26 C 0.2189(4) 0.2548(3) 0.4138(2) 0.0345(10) Uani 1 1 d . . .
C27 C 0.2958(4) 0.0936(3) 0.2934(2) 0.0389(11) Uani 1 1 d . . .
C28 C 0.3771(5) 0.1201(4) 0.5436(2) 0.0493(13) Uani 1 1 d . . .
C31 C -0.1201(4) 0.1232(3) 0.16596(19) 0.0305(10) Uani 1 1 d . . .
C32 C -0.2218(4) 0.0531(3) 0.1624(2) 0.0325(10) Uani 1 1 d . . .
C33 C -0.2789(4) 0.0039(3) 0.1006(2) 0.0366(11) Uani 1 1 d . . .
H33A H -0.3497 -0.0428 0.0972 0.044 Uiso 1 1 calc R . .
C34 C -0.2375(4) 0.0200(3) 0.0440(2) 0.0364(11) Uani 1 1 d . . .
C35 C -0.1323(4) 0.0880(3) 0.0510(2) 0.0383(11) Uani 1 1 d . . .
H35A H -0.1008 0.1003 0.0137 0.046 Uiso 1 1 calc R . .
C36 C -0.0725(4) 0.1381(3) 0.1106(2) 0.0326(10) Uani 1 1 d . . .
C37 C -0.2665(4) 0.0262(3) 0.2243(2) 0.0361(11) Uani 1 1 d . . .
C38 C -0.3004(4) -0.0342(3) -0.0235(2) 0.0434(12) Uani 1 1 d . . .
C41 C 0.2107(4) 0.4831(3) 0.2170(2) 0.0342(10) Uani 1 1 d . . .
C42 C 0.2461(4) 0.5790(3) 0.2311(2) 0.0366(11) Uani 1 1 d . . .
C43 C 0.3112(4) 0.6272(3) 0.1911(2) 0.0413(11) Uani 1 1 d . . .
H43A H 0.3377 0.6917 0.2006 0.050 Uiso 1 1 calc R . .
C44 C 0.3409(4) 0.5882(3) 0.1378(2) 0.0396(11) Uani 1 1 d . . .
C45 C 0.2980(4) 0.4947(3) 0.1240(2) 0.0378(11) Uani 1 1 d . . .
H45A H 0.3121 0.4656 0.0868 0.045 Uiso 1 1 calc R . .
C46 C 0.2348(4) 0.4423(3) 0.1633(2) 0.0327(10) Uani 1 1 d . . .
C47 C 0.2093(4) 0.6271(3) 0.2854(2) 0.0393(11) Uani 1 1 d . . .
C48 C 0.4181(5) 0.6484(4) 0.0984(3) 0.0554(14) Uani 1 1 d . . .
C49 C -0.4659(4) 0.3798(4) 0.1527(2) 0.0564(14) Uani 1 1 d . . .
H49A H -0.4896 0.3759 0.1045 0.085 Uiso 1 1 calc R . .
H49B H -0.4727 0.4384 0.1709 0.085 Uiso 1 1 calc R . .
H49C H -0.5183 0.3297 0.1683 0.085 Uiso 1 1 calc R . .
C50 C -0.2542(4) 0.4522(3) 0.1517(2) 0.0468(12) Uani 1 1 d . . .
H50A H -0.1709 0.4480 0.1659 0.070 Uiso 1 1 calc R . .
H50B H -0.2616 0.5101 0.1707 0.070 Uiso 1 1 calc R . .
H50C H -0.2779 0.4494 0.1036 0.070 Uiso 1 1 calc R . .
C51 C -0.3297(4) 0.2817(3) 0.1441(2) 0.0442(12) Uani 1 1 d . . .
H51A H -0.2477 0.2745 0.1576 0.066 Uiso 1 1 calc R . .
H51B H -0.3535 0.2807 0.0960 0.066 Uiso 1 1 calc R . .
H51C H -0.3840 0.2316 0.1585 0.066 Uiso 1 1 calc R . .
C52 C -0.5382(4) 0.4274(4) 0.3614(3) 0.0565(14) Uani 1 1 d . . .
H52A H -0.5281 0.4783 0.3339 0.085 Uiso 1 1 calc R . .
H52B H -0.5880 0.4376 0.3909 0.085 Uiso 1 1 calc R . .
H52C H -0.5770 0.3702 0.3333 0.085 Uiso 1 1 calc R . .
C53 C -0.3582(5) 0.5100(5) 0.4473(3) 0.0752(19) Uani 1 1 d . . .
H53A H -0.3455 0.5614 0.4205 0.113 Uiso 1 1 calc R . .
H53B H -0.2812 0.5059 0.4752 0.113 Uiso 1 1 calc R . .
H53C H -0.4111 0.5194 0.4751 0.113 Uiso 1 1 calc R . .
C54 C -0.4356(5) 0.3406(5) 0.4455(3) 0.0665(17) Uani 1 1 d . . .
H54A H -0.3583 0.3352 0.4722 0.100 Uiso 1 1 calc R . .
H54B H -0.4753 0.2838 0.4170 0.100 Uiso 1 1 calc R . .
H54C H -0.4860 0.3516 0.4744 0.100 Uiso 1 1 calc R . .
C55 C 0.3671(4) 0.1647(4) 0.2574(2) 0.0446(12) Uani 1 1 d . . .
H55A H 0.4467 0.1918 0.2861 0.067 Uiso 1 1 calc R . .
H55B H 0.3248 0.2128 0.2461 0.067 Uiso 1 1 calc R . .
H55C H 0.3751 0.1349 0.2170 0.067 Uiso 1 1 calc R . .
C56 C 0.1700(4) 0.0502(3) 0.2493(2) 0.0464(12) Uani 1 1 d . . .
H56A H 0.1258 0.0052 0.2728 0.070 Uiso 1 1 calc R . .
H56B H 0.1770 0.0200 0.2088 0.070 Uiso 1 1 calc R . .
H56C H 0.1271 0.0979 0.2381 0.070 Uiso 1 1 calc R . .
C57 C 0.3607(5) 0.0173(4) 0.3066(2) 0.0510(13) Uani 1 1 d . . .
H57A H 0.4415 0.0427 0.3345 0.076 Uiso 1 1 calc R . .
H57B H 0.3658 -0.0103 0.2647 0.076 Uiso 1 1 calc R . .
H57C H 0.3164 -0.0293 0.3290 0.076 Uiso 1 1 calc R . .
C58 C 0.3654(6) 0.1768(4) 0.6024(2) 0.0669(17) Uani 1 1 d . . .
H58A H 0.4016 0.1539 0.6433 0.100 Uiso 1 1 calc R . .
H58B H 0.2806 0.1721 0.5998 0.100 Uiso 1 1 calc R . .
H58C H 0.4065 0.2409 0.6018 0.100 Uiso 1 1 calc R . .
C59 C 0.3146(6) 0.0198(4) 0.5455(3) 0.0702(17) Uani 1 1 d . . .
H59A H 0.3502 -0.0016 0.5872 0.105 Uiso 1 1 calc R . .
H59B H 0.3243 -0.0171 0.5088 0.105 Uiso 1 1 calc R . .
H59C H 0.2292 0.0141 0.5418 0.105 Uiso 1 1 calc R . .
C60 C 0.5099(5) 0.1290(4) 0.5492(2) 0.0609(15) Uani 1 1 d . . .
H60A H 0.5457 0.1075 0.5909 0.091 Uiso 1 1 calc R . .
H60B H 0.5499 0.1931 0.5479 0.091 Uiso 1 1 calc R . .
H60C H 0.5194 0.0920 0.5124 0.091 Uiso 1 1 calc R . .
C61 C -0.1628(4) 0.0040(3) 0.2747(2) 0.0454(12) Uani 1 1 d . . .
H61A H -0.1887 -0.0137 0.3145 0.068 Uiso 1 1 calc R . .
H61B H -0.0950 0.0579 0.2860 0.068 Uiso 1 1 calc R . .
H61C H -0.1383 -0.0466 0.2558 0.068 Uiso 1 1 calc R . .
C62 C -0.3085(4) 0.1043(3) 0.2530(2) 0.0433(12) Uani 1 1 d . . .
H62A H -0.3363 0.0859 0.2922 0.065 Uiso 1 1 calc R . .
H62B H -0.3741 0.1178 0.2200 0.065 Uiso 1 1 calc R . .
H62C H -0.2418 0.1589 0.2652 0.065 Uiso 1 1 calc R . .
C63 C -0.3703(5) -0.0587(4) 0.2098(2) 0.0534(13) Uani 1 1 d . . .
H63A H -0.3953 -0.0734 0.2503 0.080 Uiso 1 1 calc R . .
H63B H -0.3448 -0.1101 0.1929 0.080 Uiso 1 1 calc R . .
H63C H -0.4374 -0.0472 0.1767 0.080 Uiso 1 1 calc R . .
C64 C -0.2118(5) -0.0803(4) -0.0459(2) 0.0524(13) Uani 1 1 d . . .
H64A H -0.1891 -0.1234 -0.0144 0.079 Uiso 1 1 calc R . .
H64B H -0.1402 -0.0337 -0.0479 0.079 Uiso 1 1 calc R . .
H64C H -0.2494 -0.1132 -0.0895 0.079 Uiso 1 1 calc R . .
C65 C -0.3359(5) 0.0326(4) -0.0741(2) 0.0573(14) Uani 1 1 d . . .
H65A H -0.3761 -0.0015 -0.1171 0.086 Uiso 1 1 calc R . .
H65B H -0.2640 0.0776 -0.0778 0.086 Uiso 1 1 calc R . .
H65C H -0.3903 0.0642 -0.0596 0.086 Uiso 1 1 calc R . .
C66 C -0.4114(5) -0.1077(4) -0.0212(3) 0.0630(16) Uani 1 1 d . . .
H66A H -0.3889 -0.1504 0.0107 0.095 Uiso 1 1 calc R . .
H66B H -0.4472 -0.1410 -0.0649 0.095 Uiso 1 1 calc R . .
H66C H -0.4695 -0.0791 -0.0079 0.095 Uiso 1 1 calc R . .
C67 C 0.2539(5) 0.7317(3) 0.2894(3) 0.0542(13) Uani 1 1 d . . .
H67A H 0.2205 0.7533 0.2473 0.081 Uiso 1 1 calc R . .
H67B H 0.3414 0.7487 0.2988 0.081 Uiso 1 1 calc R . .
H67C H 0.2282 0.7598 0.3246 0.081 Uiso 1 1 calc R . .
C68 C 0.2641(5) 0.5971(4) 0.3527(2) 0.0477(12) Uani 1 1 d . . .
H68A H 0.2375 0.5306 0.3520 0.072 Uiso 1 1 calc R . .
H68B H 0.2382 0.6264 0.3873 0.072 Uiso 1 1 calc R . .
H68C H 0.3516 0.6153 0.3617 0.072 Uiso 1 1 calc R . .
C69 C 0.0717(4) 0.6037(4) 0.2711(2) 0.0458(12) Uani 1 1 d . . .
H69A H 0.0407 0.5373 0.2683 0.069 Uiso 1 1 calc R . .
H69B H 0.0391 0.6263 0.2293 0.069 Uiso 1 1 calc R . .
H69C H 0.0479 0.6327 0.3067 0.069 Uiso 1 1 calc R . .
C70 C 0.5394(7) 0.6915(6) 0.1459(4) 0.109(3) Uani 1 1 d . . .
H70A H 0.5912 0.7305 0.1225 0.164 Uiso 1 1 calc R . .
H70B H 0.5768 0.6432 0.1636 0.164 Uiso 1 1 calc R . .
H70C H 0.5280 0.7283 0.1822 0.164 Uiso 1 1 calc R . .
C71 C 0.3617(10) 0.7203(7) 0.0703(6) 0.161(5) Uani 1 1 d . . .
H71A H 0.2844 0.6921 0.0397 0.241 Uiso 1 1 calc R . .
H71B H 0.4138 0.7588 0.0468 0.241 Uiso 1 1 calc R . .
H71C H 0.3493 0.7579 0.1059 0.241 Uiso 1 1 calc R . .
C72 C 0.4458(5) 0.5942(4) 0.0451(3) 0.0629(15) Uani 1 1 d . . .
H72A H 0.3716 0.5658 0.0120 0.094 Uiso 1 1 calc R . .
H72B H 0.4830 0.5466 0.0643 0.094 Uiso 1 1 calc R . .
H72C H 0.5008 0.6349 0.0243 0.094 Uiso 1 1 calc R . .
C81 C 0.0452(8) 0.2381(5) -0.1028(4) 0.076(5) Uani 0.475(10) 1 d PG A 1
C82 C 0.1642(7) 0.2814(6) -0.0739(4) 0.049(4) Uani 0.475(10) 1 d PG A 1
H82 H 0.2247 0.2494 -0.0728 0.059 Uiso 0.475(10) 1 calc PR A 1
C83 C 0.1947(7) 0.3715(6) -0.0468(4) 0.060(4) Uani 0.475(10) 1 d PG A 1
H83 H 0.2760 0.4011 -0.0270 0.072 Uiso 0.475(10) 1 calc PR A 1
C84 C 0.1062(9) 0.4183(5) -0.0484(4) 0.068(5) Uani 0.475(10) 1 d PG A 1
H84 H 0.1270 0.4798 -0.0299 0.082 Uiso 0.475(10) 1 calc PR A 1
C85 C -0.0128(8) 0.3749(7) -0.0773(4) 0.058(4) Uani 0.475(10) 1 d PG A 1
H85 H -0.0732 0.4069 -0.0785 0.070 Uiso 0.475(10) 1 calc PR A 1
C86 C -0.0432(6) 0.2848(7) -0.1045(4) 0.064(6) Uani 0.475(10) 1 d PG A 1
H86 H -0.1245 0.2552 -0.1242 0.077 Uiso 0.475(10) 1 calc PR A 1
C87 C 0.0185(13) 0.1298(6) -0.1334(7) 0.114(9) Uani 0.475(10) 1 d PG A 1
H87A H 0.0875 0.1209 -0.1486 0.170 Uiso 0.475(10) 1 calc PR A 1
H87B H -0.0526 0.1158 -0.1704 0.170 Uiso 0.475(10) 1 calc PR A 1
H87C H 0.0049 0.0892 -0.0991 0.170 Uiso 0.475(10) 1 calc PR A 1
C91 C 0.0381(7) 0.3233(5) -0.0849(3) 0.055(3) Uani 0.525(10) 1 d PG A 2
C92 C -0.0617(6) 0.2505(6) -0.1072(3) 0.059(4) Uani 0.525(10) 1 d PG A 2
H92 H -0.1395 0.2592 -0.1103 0.071 Uiso 0.525(10) 1 calc PR A 2
C93 C -0.0476(8) 0.1650(5) -0.1249(3) 0.072(4) Uani 0.525(10) 1 d PG A 2
H93 H -0.1157 0.1153 -0.1401 0.086 Uiso 0.525(10) 1 calc PR A 2
C94 C 0.0663(10) 0.1523(5) -0.1202(3) 0.084(6) Uani 0.525(10) 1 d PG A 2
H94 H 0.0760 0.0939 -0.1323 0.101 Uiso 0.525(10) 1 calc PR A 2
C95 C 0.1661(7) 0.2251(7) -0.0979(4) 0.127(9) Uani 0.525(10) 1 d PG A 2
H95 H 0.2439 0.2164 -0.0948 0.152 Uiso 0.525(10) 1 calc PR A 2
C96 C 0.1520(6) 0.3106(6) -0.0803(4) 0.102(8) Uani 0.525(10) 1 d PG A 2
H96 H 0.2202 0.3603 -0.0650 0.122 Uiso 0.525(10) 1 calc PR A 2
C97 C 0.0295(12) 0.4188(5) -0.0647(3) 0.078(6) Uani 0.525(10) 1 d PG A 2
H97A H -0.0518 0.4163 -0.0607 0.117 Uiso 0.525(10) 1 calc PR A 2
H97B H 0.0481 0.4595 -0.0982 0.117 Uiso 0.525(10) 1 calc PR A 2
H97C H 0.0866 0.4419 -0.0223 0.117 Uiso 0.525(10) 1 calc PR A 2
C101 C 0.1136(7) 0.2815(5) 0.6519(3) 0.104(3) Uani 1 1 d R . .
C102 C 0.0772(7) 0.3435(5) 0.6077(3) 0.134(5) Uani 1 1 d R . .
H102 H 0.1263 0.4033 0.6092 0.161 Uiso 1 1 calc R . .
C103 C -0.029(2) 0.3157(16) 0.5633(8) 0.216(15) Uani 1 1 d . . .
H103 H -0.0555 0.3590 0.5354 0.259 Uiso 1 1 calc R . .
C104 C -0.0994(19) 0.2323(19) 0.5558(9) 0.210(13) Uani 1 1 d . . .
H104 H -0.1726 0.2154 0.5228 0.252 Uiso 1 1 calc R . .
C105 C -0.0649(12) 0.1750(10) 0.5949(6) 0.147(4) Uani 1 1 d . . .
H105 H -0.1141 0.1146 0.5899 0.177 Uiso 1 1 calc R . .
C106 C 0.0354(9) 0.1958(6) 0.6418(4) 0.095(2) Uani 1 1 d . . .
H106 H 0.0547 0.1504 0.6696 0.115 Uiso 1 1 calc R . .
C107 C 0.2138(11) 0.3060(10) 0.7033(7) 0.199(7) Uani 1 1 d . . .
H10A H 0.1901 0.3143 0.7444 0.298 Uiso 1 1 calc R . .
H10B H 0.2656 0.3633 0.6958 0.298 Uiso 1 1 calc R . .
H10C H 0.2571 0.2578 0.7064 0.298 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 0.0033 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'
O O 0.0106 0.0060 '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'
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
O3 Zr1 O1 91.16(11) . . ?
O3 Zr1 O4 157.87(11) . . ?
O1 Zr1 O4 91.11(11) . . ?
O3 Zr1 O2 90.57(11) . . ?
O1 Zr1 O2 158.16(11) . . ?
O4 Zr1 O2 95.42(11) . . ?
O3 Zr1 N1 103.25(11) . . ?
O1 Zr1 N1 79.09(11) . . ?
O4 Zr1 N1 98.80(12) . . ?
O2 Zr1 N1 79.33(11) . . ?
O3 Zr1 N2 79.92(11) . . ?
O1 Zr1 N2 104.16(11) . . ?
O4 Zr1 N2 78.18(11) . . ?
O2 Zr1 N2 97.57(11) . . ?
N1 Zr1 N2 175.52(11) . . ?
C11 O1 Zr1 143.5(2) . . ?
C5 N1 C1 110.4(3) . . ?
C5 N1 C2 109.3(3) . . ?
C1 N1 C2 106.0(3) . . ?
C5 N1 Zr1 112.3(2) . . ?
C1 N1 Zr1 110.1(2) . . ?
C2 N1 Zr1 108.5(2) . . ?
N1 C1 C16 115.3(3) . . ?
N1 C1 H1A 108.5 . . ?
C16 C1 H1A 108.5 . . ?
N1 C1 H1B 108.5 . . ?
C16 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
C21 O2 Zr1 142.3(2) . . ?
C3 N2 C6 109.0(3) . . ?
C3 N2 C4 105.8(3) . . ?
C6 N2 C4 110.6(3) . . ?
C3 N2 Zr1 112.2(2) . . ?
C6 N2 Zr1 111.1(2) . . ?
C4 N2 Zr1 108.0(2) . . ?
C26 C2 N1 115.3(4) . . ?
C26 C2 H2A 108.5 . . ?
N1 C2 H2A 108.5 . . ?
C26 C2 H2B 108.5 . . ?
N1 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
C31 O3 Zr1 144.0(3) . . ?
N2 C3 C36 117.4(3) . . ?
N2 C3 H3A 108.0 . . ?
C36 C3 H3A 108.0 . . ?
N2 C3 H3B 108.0 . . ?
C36 C3 H3B 108.0 . . ?
H3A C3 H3B 107.2 . . ?
C41 O4 Zr1 144.8(3) . . ?
C46 C4 N2 116.3(3) . . ?
C46 C4 H4A 108.2 . . ?
N2 C4 H4A 108.2 . . ?
C46 C4 H4B 108.2 . . ?
N2 C4 H4B 108.2 . . ?
H4A C4 H4B 107.4 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O1 C11 C16 117.8(3) . . ?
O1 C11 C12 123.2(4) . . ?
C16 C11 C12 119.0(4) . . ?
C13 C12 C11 117.3(4) . . ?
C13 C12 C17 121.2(4) . . ?
C11 C12 C17 121.4(4) . . ?
C14 C13 C12 124.9(4) . . ?
C14 C13 H13A 117.6 . . ?
C12 C13 H13A 117.6 . . ?
C13 C14 C15 115.7(4) . . ?
C13 C14 C18 123.7(4) . . ?
C15 C14 C18 120.5(4) . . ?
C16 C15 C14 122.0(4) . . ?
C16 C15 H15A 119.0 . . ?
C14 C15 H15A 119.0 . . ?
C15 C16 C11 121.0(4) . . ?
C15 C16 C1 120.2(4) . . ?
C11 C16 C1 118.5(4) . . ?
C51 C17 C50 110.4(4) . . ?
C51 C17 C49 107.1(4) . . ?
C50 C17 C49 108.9(4) . . ?
C51 C17 C12 110.6(3) . . ?
C50 C17 C12 107.9(4) . . ?
C49 C17 C12 111.9(4) . . ?
C53 C18 C14 110.2(4) . . ?
C53 C18 C52 108.7(4) . . ?
C14 C18 C52 112.5(4) . . ?
C53 C18 C54 109.0(5) . . ?
C14 C18 C54 108.6(4) . . ?
C52 C18 C54 107.8(4) . . ?
O2 C21 C26 117.3(4) . . ?
O2 C21 C22 122.6(4) . . ?
C26 C21 C22 120.1(4) . . ?
C23 C22 C21 116.6(4) . . ?
C23 C22 C27 121.4(4) . . ?
C21 C22 C27 122.0(4) . . ?
C22 C23 C24 123.9(4) . . ?
C22 C23 H23A 118.0 . . ?
C24 C23 H23A 118.0 . . ?
C25 C24 C23 118.1(4) . . ?
C25 C24 C28 122.3(4) . . ?
C23 C24 C28 119.6(4) . . ?
C24 C25 C26 120.4(4) . . ?
C24 C25 H25A 119.8 . . ?
C26 C25 H25A 119.8 . . ?
C21 C26 C25 120.9(4) . . ?
C21 C26 C2 119.7(4) . . ?
C25 C26 C2 119.5(4) . . ?
C57 C27 C22 112.8(4) . . ?
C57 C27 C56 107.3(4) . . ?
C22 C27 C56 108.9(4) . . ?
C57 C27 C55 107.9(4) . . ?
C22 C27 C55 109.5(4) . . ?
C56 C27 C55 110.4(4) . . ?
C60 C28 C58 108.1(4) . . ?
C60 C28 C59 109.4(4) . . ?
C58 C28 C59 109.2(5) . . ?
C60 C28 C24 109.2(4) . . ?
C58 C28 C24 111.4(4) . . ?
C59 C28 C24 109.4(4) . . ?
O3 C31 C32 122.7(4) . . ?
O3 C31 C36 116.9(4) . . ?
C32 C31 C36 120.3(4) . . ?
C31 C32 C33 117.3(4) . . ?
C31 C32 C37 121.7(4) . . ?
C33 C32 C37 120.9(4) . . ?
C34 C33 C32 123.7(4) . . ?
C34 C33 H33A 118.2 . . ?
C32 C33 H33A 118.2 . . ?
C35 C34 C33 116.6(4) . . ?
C35 C34 C38 120.0(4) . . ?
C33 C34 C38 123.4(4) . . ?
C36 C35 C34 122.0(4) . . ?
C36 C35 H35A 119.0 . . ?
C34 C35 H35A 119.0 . . ?
C35 C36 C31 119.8(4) . . ?
C35 C36 C3 119.8(4) . . ?
C31 C36 C3 120.0(4) . . ?
C63 C37 C61 107.5(4) . . ?
C63 C37 C62 107.9(4) . . ?
C61 C37 C62 110.7(4) . . ?
C63 C37 C32 112.2(4) . . ?
C61 C37 C32 107.6(4) . . ?
C62 C37 C32 110.8(3) . . ?
C66 C38 C64 108.6(4) . . ?
C66 C38 C34 112.5(4) . . ?
C64 C38 C34 108.4(4) . . ?
C66 C38 C65 109.4(4) . . ?
C64 C38 C65 108.7(4) . . ?
C34 C38 C65 109.1(4) . . ?
O4 C41 C46 117.4(4) . . ?
O4 C41 C42 122.2(4) . . ?
C46 C41 C42 120.4(4) . . ?
C43 C42 C41 116.3(4) . . ?
C43 C42 C47 121.8(4) . . ?
C41 C42 C47 121.8(4) . . ?
C42 C43 C44 124.9(4) . . ?
C42 C43 H43A 117.6 . . ?
C44 C43 H43A 117.6 . . ?
C45 C44 C43 116.2(4) . . ?
C45 C44 C48 123.4(4) . . ?
C43 C44 C48 120.3(4) . . ?
C44 C45 C46 121.5(4) . . ?
C44 C45 H45A 119.3 . . ?
C46 C45 H45A 119.3 . . ?
C41 C46 C45 120.5(4) . . ?
C41 C46 C4 120.2(4) . . ?
C45 C46 C4 119.2(4) . . ?
C42 C47 C67 112.2(4) . . ?
C42 C47 C69 109.3(4) . . ?
C67 C47 C69 107.7(4) . . ?
C42 C47 C68 109.6(4) . . ?
C67 C47 C68 107.2(4) . . ?
C69 C47 C68 110.9(4) . . ?
C71 C48 C72 110.2(6) . . ?
C71 C48 C70 110.1(7) . . ?
C72 C48 C70 105.1(5) . . ?
C71 C48 C44 111.2(5) . . ?
C72 C48 C44 112.8(4) . . ?
C70 C48 C44 107.1(5) . . ?
C17 C49 H49A 109.5 . . ?
C17 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C17 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C17 C50 H50A 109.5 . . ?
C17 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C17 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C17 C51 H51A 109.5 . . ?
C17 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C17 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C18 C52 H52A 109.5 . . ?
C18 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C18 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C18 C53 H53A 109.5 . . ?
C18 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C18 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C18 C54 H54A 109.5 . . ?
C18 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C18 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C27 C55 H55A 109.5 . . ?
C27 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C27 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C27 C56 H56A 109.5 . . ?
C27 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C27 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C27 C57 H57A 109.5 . . ?
C27 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C27 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C28 C58 H58A 109.5 . . ?
C28 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C28 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C28 C59 H59A 109.5 . . ?
C28 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C28 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C28 C60 H60A 109.5 . . ?
C28 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C28 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C37 C61 H61A 109.5 . . ?
C37 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C37 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C37 C62 H62A 109.5 . . ?
C37 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C37 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C37 C63 H63A 109.5 . . ?
C37 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C37 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C38 C64 H64A 109.5 . . ?
C38 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C38 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C38 C65 H65A 109.5 . . ?
C38 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C38 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C38 C66 H66A 109.5 . . ?
C38 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C38 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C47 C67 H67A 109.5 . . ?
C47 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C47 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C47 C68 H68A 109.5 . . ?
C47 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C47 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C47 C69 H69A 109.5 . . ?
C47 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C47 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C48 C70 H70A 109.5 . . ?
C48 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C48 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C48 C71 H71A 109.5 . . ?
C48 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C48 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C48 C72 H72A 109.5 . . ?
C48 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C48 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C82 C81 C86 120.0 . . ?
C82 C81 C87 116.1 . . ?
C86 C81 C87 123.9 . . ?
C83 C82 C81 120.0 . . ?
C83 C82 H82 120.0 . . ?
C81 C82 H82 120.0 . . ?
C82 C83 C84 120.0 . . ?
C82 C83 H83 120.0 . . ?
C84 C83 H83 120.0 . . ?
C83 C84 C85 120.0 . . ?
C83 C84 H84 120.0 . . ?
C85 C84 H84 120.0 . . ?
C84 C85 C86 120.0 . . ?
C84 C85 H85 120.0 . . ?
C86 C85 H85 120.0 . . ?
C85 C86 C81 120.0 . . ?
C85 C86 H86 120.0 . . ?
C81 C86 H86 120.0 . . ?
C92 C91 C96 120.0 . . ?
C92 C91 C97 122.9 . . ?
C96 C91 C97 117.1 . . ?
C93 C92 C91 120.0 . . ?
C93 C92 H92 120.0 . . ?
C91 C92 H92 120.0 . . ?
C94 C93 C92 120.0 . . ?
C94 C93 H93 120.0 . . ?
C92 C93 H93 120.0 . . ?
C93 C94 C95 120.0 . . ?
C93 C94 H94 120.0 . . ?
C95 C94 H94 120.0 . . ?
C96 C95 C94 120.0 . . ?
C96 C95 H95 120.0 . . ?
C94 C95 H95 120.0 . . ?
C95 C96 C91 120.0 . . ?
C95 C96 H96 120.0 . . ?
C91 C96 H96 120.0 . . ?
C91 C97 H97A 109.5 . . ?
C91 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C91 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C107 C101 C106 122.8(9) . . ?
C107 C101 C102 122.7(8) . . ?
C106 C101 C102 114.3(5) . . ?
C103 C102 C101 118.2(10) . . ?
C103 C102 H102 120.9 . . ?
C101 C102 H102 120.9 . . ?
C104 C103 C102 124.5(18) . . ?
C104 C103 H103 117.8 . . ?
C102 C103 H103 117.8 . . ?
C105 C104 C103 117(2) . . ?
C105 C104 H104 121.3 . . ?
C103 C104 H104 121.3 . . ?
C104 C105 C106 123.3(18) . . ?
C104 C105 H105 118.3 . . ?
C106 C105 H105 118.3 . . ?
C105 C106 C101 122.3(9) . . ?
C105 C106 H106 118.9 . . ?
C101 C106 H106 118.9 . . ?
C101 C107 H10A 109.5 . . ?
C101 C107 H10B 109.5 . . ?
H10A C107 H10B 109.5 . . ?
C101 C107 H10C 109.5 . . ?
H10A C107 H10C 109.5 . . ?
H10B C107 H10C 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 O3 2.008(3) . ?
Zr1 O1 2.011(3) . ?
Zr1 O4 2.012(3) . ?
Zr1 O2 2.021(3) . ?
Zr1 N1 2.397(3) . ?
Zr1 N2 2.398(3) . ?
O1 C11 1.342(5) . ?
N1 C5 1.480(6) . ?
N1 C1 1.483(5) . ?
N1 C2 1.502(5) . ?
C1 C16 1.504(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
O2 C21 1.358(5) . ?
N2 C3 1.489(5) . ?
N2 C6 1.493(5) . ?
N2 C4 1.502(5) . ?
C2 C26 1.492(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
O3 C31 1.355(5) . ?
C3 C36 1.493(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
O4 C41 1.365(5) . ?
C4 C46 1.496(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C11 C16 1.400(6) . ?
C11 C12 1.414(6) . ?
C12 C13 1.399(6) . ?
C12 C17 1.543(6) . ?
C13 C14 1.387(6) . ?
C13 H13A 0.9500 . ?
C14 C15 1.398(6) . ?
C14 C18 1.531(6) . ?
C15 C16 1.380(6) . ?
C15 H15A 0.9500 . ?
C17 C51 1.523(7) . ?
C17 C50 1.534(7) . ?
C17 C49 1.539(6) . ?
C18 C53 1.527(7) . ?
C18 C52 1.533(6) . ?
C18 C54 1.553(8) . ?
C21 C26 1.391(6) . ?
C21 C22 1.419(6) . ?
C22 C23 1.393(6) . ?
C22 C27 1.531(6) . ?
C23 C24 1.395(6) . ?
C23 H23A 0.9500 . ?
C24 C25 1.377(6) . ?
C24 C28 1.556(6) . ?
C25 C26 1.399(6) . ?
C25 H25A 0.9500 . ?
C27 C57 1.527(6) . ?
C27 C56 1.541(7) . ?
C27 C55 1.541(7) . ?
C28 C60 1.526(7) . ?
C28 C58 1.529(7) . ?
C28 C59 1.531(8) . ?
C31 C32 1.394(6) . ?
C31 C36 1.408(6) . ?
C32 C33 1.410(6) . ?
C32 C37 1.546(6) . ?
C33 C34 1.394(6) . ?
C33 H33A 0.9500 . ?
C34 C35 1.394(6) . ?
C34 C38 1.543(6) . ?
C35 C36 1.383(6) . ?
C35 H35A 0.9500 . ?
C37 C63 1.522(7) . ?
C37 C61 1.535(6) . ?
C37 C62 1.538(6) . ?
C38 C66 1.525(7) . ?
C38 C64 1.535(7) . ?
C38 C65 1.546(7) . ?
C41 C46 1.383(6) . ?
C41 C42 1.412(6) . ?
C42 C43 1.385(6) . ?
C42 C47 1.530(6) . ?
C43 C44 1.398(6) . ?
C43 H43A 0.9500 . ?
C44 C45 1.382(7) . ?
C44 C48 1.539(7) . ?
C45 C46 1.388(6) . ?
C45 H45A 0.9500 . ?
C47 C67 1.539(7) . ?
C47 C69 1.540(6) . ?
C47 C68 1.541(6) . ?
C48 C71 1.475(9) . ?
C48 C72 1.504(7) . ?
C48 C70 1.530(9) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 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 . ?
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 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 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 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C81 C82 1.3900 . ?
C81 C86 1.3900 . ?
C81 C87 1.6676 . ?
C82 C83 1.3900 . ?
C82 H82 0.9500 . ?
C83 C84 1.3900 . ?
C83 H83 0.9500 . ?
C84 C85 1.3900 . ?
C84 H84 0.9500 . ?
C85 C86 1.3900 . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C91 C92 1.3900 . ?
C91 C96 1.3900 . ?
C91 C97 1.5222 . ?
C92 C93 1.3900 . ?
C92 H92 0.9500 . ?
C93 C94 1.3900 . ?
C93 H93 0.9500 . ?
C94 C95 1.3900 . ?
C94 H94 0.9500 . ?
C95 C96 1.3900 . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C101 C107 1.373(12) . ?
C101 C106 1.383(11) . ?
C101 C102 1.4092(11) . ?
C102 C103 1.35(2) . ?
C102 H102 0.9500 . ?
C103 C104 1.32(3) . ?
C103 H103 0.9500 . ?
C104 C105 1.28(2) . ?
C104 H104 0.9500 . ?
C105 C106 1.320(14) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C107 H10A 0.9800 . ?
C107 H10B 0.9800 . ?
C107 H10C 0.9800 . ?
loop_
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1 PubChem 139152345
