#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/09/4320968.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_4320968
loop_
_publ_author_name
'Joseph L. Thorman'
'Ilia A. Guzei'
'Victor G. Young,'
'L. Keith Woo'
_publ_section_title
;
 Addition and Metathesis Reactions of Zirconium and Hafnium Imido
 Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2344
_journal_page_last               2351
_journal_paper_doi               10.1021/ic9910007
_journal_volume                  39
_journal_year                    2000
_chemical_compound_source        'J. Thorman / Prof. L. K. Woo - ISU'
_chemical_formula_sum            'C57 H46 N4 O1.5 Zr'
_chemical_formula_weight         902.20
_chemical_name_common            98129c
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 118.930(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.0930(7)
_cell_length_b                   16.8621(3)
_cell_length_c                   19.0706(4)
_cell_measurement_temperature    173(2)
_cell_volume                     9032.3(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_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  0.0434
_diffrn_reflns_av_sigmaI/netI    0.0672
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            22019
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    0.291
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.716
_exptl_absorpt_correction_type   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_description       Plate
_exptl_crystal_F_000             3744
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.855
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.030
_refine_ls_goodness_of_fit_obs   1.097
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         7891
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.059
_refine_ls_restrained_S_obs      1.094
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_obs          0.0553
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0793P)²+12.7127P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1526
_refine_ls_wR_factor_obs         0.1348
_reflns_number_observed          5875
_reflns_number_total             7894
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9910007_1.cif
_cod_data_source_block           98129c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0793P)^2^+12.7127P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0793P)^2^+12.7127P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C57 H46 N4 O1.50 Zr'
_cod_database_code               4320968
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Zr1 Zr 0.003294(12) 0.84828(2) 0.83276(2) 0.02435(13) Uani 1 d D .
O1 O 0.0000 0.7574(2) 0.7500 0.0478(12) Uani 1 d S .
H1A H -0.0252 0.7285(2) 0.7318 0.072 Uiso 0.50 d PR .
O2 O -0.0335(2) 0.8988(4) 0.7258(2) 0.039(2) Uani 0.50 d PD .
O3 O 0.0536(2) 0.8668(4) 0.7888(2) 0.036(2) Uani 0.50 d PD .
H3A H 0.0756(2) 0.8315(4) 0.8047(2) 0.054 Uiso 0.25 d PR .
H3B H 0.0654(2) 0.9138(4) 0.7973(2) 0.054 Uiso 0.25 d PR .
N1 N -0.03164(11) 0.7434(2) 0.8607(2) 0.0280(7) Uani 1 d . .
N2 N -0.05142(11) 0.9086(2) 0.8585(2) 0.0283(7) Uani 1 d . .
N3 N 0.04708(11) 0.9450(2) 0.9198(2) 0.0297(7) Uani 1 d . .
N4 N 0.06828(11) 0.7788(2) 0.9235(2) 0.0266(7) Uani 1 d . .
C1 C -0.01497(14) 0.6660(2) 0.8682(2) 0.0280(8) Uani 1 d . .
C2 C -0.05377(14) 0.6120(2) 0.8440(2) 0.0338(9) Uani 1 d . .
H2A H -0.05192(14) 0.5559(2) 0.8422(2) 0.041 Uiso 1 calc R .
C3 C -0.09354(15) 0.6547(2) 0.8241(2) 0.0347(9) Uani 1 d . .
H3C H -0.12463(15) 0.6342(2) 0.8063(2) 0.042 Uiso 1 calc R .
C4 C -0.07990(14) 0.7373(2) 0.8348(2) 0.0299(9) Uani 1 d . .
C5 C -0.11065(14) 0.8005(2) 0.8227(2) 0.0308(9) Uani 1 d . .
C6 C -0.09643(14) 0.8807(2) 0.8361(2) 0.0317(9) Uani 1 d . .
C7 C -0.1277(2) 0.9455(2) 0.8247(3) 0.0464(11) Uani 1 d . .
H7A H -0.1605(2) 0.9419(2) 0.8093(3) 0.056 Uiso 1 calc R .
C8 C -0.1020(2) 1.0129(2) 0.8397(3) 0.0453(11) Uani 1 d . .
H8A H -0.1134(2) 1.0654(2) 0.8370(3) 0.054 Uiso 1 calc R .
C9 C -0.05462(14) 0.9904(2) 0.8605(2) 0.0305(9) Uani 1 d . .
C10 C -0.01717(13) 1.0438(2) 0.8801(2) 0.0283(8) Uani 1 d . .
C11 C 0.03029(14) 1.0222(2) 0.9100(2) 0.0304(9) Uani 1 d . .
C12 C 0.06950(15) 1.0765(2) 0.9375(3) 0.0423(11) Uani 1 d . .
H12A H 0.06747(15) 1.1327(2) 0.9366(3) 0.051 Uiso 1 calc R .
C13 C 0.10949(15) 1.0337(2) 0.9645(3) 0.0416(11) Uani 1 d . .
H13A H 0.14093(15) 1.0540(2) 0.9863(3) 0.050 Uiso 1 calc R .
C14 C 0.09608(14) 0.9509(2) 0.9546(2) 0.0332(9) Uani 1 d . .
C15 C 0.12769(13) 0.8868(2) 0.9756(2) 0.0322(9) Uani 1 d . .
C16 C 0.11413(13) 0.8059(2) 0.9626(2) 0.0303(9) Uani 1 d . .
C17 C 0.14670(15) 0.7404(2) 0.9909(3) 0.0408(10) Uani 1 d . .
H17A H 0.18046(15) 0.7435(2) 1.0197(3) 0.049 Uiso 1 calc R .
C18 C 0.12030(15) 0.6736(2) 0.9686(3) 0.0380(10) Uani 1 d . .
H18A H 0.13205(15) 0.6208(2) 0.9788(3) 0.046 Uiso 1 calc R .
C19 C 0.07147(14) 0.6968(2) 0.9269(2) 0.0295(9) Uani 1 d . .
C20 C 0.03287(14) 0.6442(2) 0.8981(2) 0.0282(8) Uani 1 d . .
C21 C -0.16187(15) 0.7821(2) 0.7953(3) 0.0374(10) Uani 1 d . .
C22 C -0.1822(2) 0.7976(3) 0.8438(3) 0.0485(12) Uani 1 d . .
H22A H -0.1635(2) 0.8208(3) 0.8951(3) 0.058 Uiso 1 calc R .
C23 C -0.2295(2) 0.7793(3) 0.8177(3) 0.0570(13) Uani 1 d . .
H23A H -0.2430(2) 0.7911(3) 0.8511(3) 0.068 Uiso 1 calc R .
C24 C -0.2576(2) 0.7441(3) 0.7431(3) 0.0528(12) Uani 1 d . .
C25 C -0.2370(2) 0.7290(3) 0.6957(3) 0.0481(12) Uani 1 d . .
H25A H -0.2555(2) 0.7050(3) 0.6447(3) 0.058 Uiso 1 calc R .
C26 C -0.19029(15) 0.7477(2) 0.7203(3) 0.0406(10) Uani 1 d . .
H26A H -0.17717(15) 0.7372(2) 0.6860(3) 0.049 Uiso 1 calc R .
C27 C -0.3090(2) 0.7217(4) 0.7168(4) 0.074(2) Uani 1 d . .
H27A H -0.3207(5) 0.7531(17) 0.7470(17) 0.110 Uiso 1 calc R .
H27B H -0.3108(3) 0.6652(6) 0.7269(22) 0.110 Uiso 1 calc R .
H27C H -0.3287(3) 0.7325(22) 0.6594(6) 0.110 Uiso 1 calc R .
C28 C -0.03036(13) 1.1298(2) 0.8681(2) 0.0287(9) Uani 1 d . .
C29 C -0.0267(2) 1.1765(2) 0.9294(3) 0.0494(13) Uani 1 d . .
H29A H -0.0135(2) 1.1552(2) 0.9820(3) 0.059 Uiso 1 calc R .
C30 C -0.0421(2) 1.2549(2) 0.9159(3) 0.0507(13) Uani 1 d . .
H30A H -0.0394(2) 1.2858(2) 0.9595(3) 0.061 Uiso 1 calc R .
C31 C -0.0610(2) 1.2885(2) 0.8418(3) 0.0404(10) Uani 1 d . .
C32 C -0.0644(2) 1.2408(3) 0.7804(3) 0.073(2) Uani 1 d . .
H32A H -0.0776(2) 1.2622(3) 0.7278(3) 0.087 Uiso 1 calc R .
C33 C -0.0493(2) 1.1632(3) 0.7931(3) 0.065(2) Uani 1 d . .
H33A H -0.0520(2) 1.1323(3) 0.7495(3) 0.078 Uiso 1 calc R .
C34 C -0.0783(2) 1.3734(3) 0.8272(3) 0.0622(15) Uani 1 d . .
H34A H -0.1078(2) 1.3770(3) 0.7759(3) 0.093 Uiso 1 d R .
H34B H -0.0540(2) 1.4075(3) 0.8257(3) 0.093 Uiso 1 d R .
H34C H -0.0843(2) 1.3908(3) 0.8705(3) 0.093 Uiso 1 d R .
C35 C 0.17981(14) 0.9064(2) 1.0173(2) 0.0340(9) Uani 1 d . .
C36 C 0.2006(2) 0.9460(2) 1.0903(3) 0.0412(10) Uani 1 d . .
H36A H 0.1819(2) 0.9590(2) 1.1149(3) 0.049 Uiso 1 calc R .
C37 C 0.2482(2) 0.9669(3) 1.1276(3) 0.0479(12) Uani 1 d . .
H37A H 0.2616(2) 0.9942(3) 1.1773(3) 0.058 Uiso 1 calc R .
C38 C 0.2765(2) 0.9490(3) 1.0941(3) 0.0478(12) Uani 1 d . .
C39 C 0.2559(2) 0.9082(3) 1.0219(3) 0.0522(12) Uani 1 d . .
H39A H 0.2749(2) 0.8941(3) 0.9981(3) 0.063 Uiso 1 calc R .
C40 C 0.2085(2) 0.8878(3) 0.9840(3) 0.0443(11) Uani 1 d . .
H40A H 0.1952(2) 0.8606(3) 0.9343(3) 0.053 Uiso 1 calc R .
C41 C 0.3290(2) 0.9721(3) 1.1349(4) 0.072(2) Uani 1 d . .
H41A H 0.3348(2) 1.0068(3) 1.0993(4) 0.108 Uiso 1 d R .
H41B H 0.3485(2) 0.9242(3) 1.1466(4) 0.108 Uiso 1 d R .
H41C H 0.3373(2) 1.0002(3) 1.1849(4) 0.108 Uiso 1 d R .
C42 C 0.04351(14) 0.5570(2) 0.9042(2) 0.0315(9) Uani 1 d . .
C43 C 0.0412(2) 0.5110(3) 0.9627(3) 0.068(2) Uani 1 d . .
H43A H 0.0329(2) 0.5352(3) 0.9993(3) 0.082 Uiso 1 calc R .
C44 C 0.0509(2) 0.4302(3) 0.9685(3) 0.073(2) Uani 1 d . .
H44A H 0.0488(2) 0.4002(3) 1.0089(3) 0.087 Uiso 1 calc R .
C45 C 0.0630(2) 0.3931(2) 0.9183(3) 0.0408(10) Uani 1 d . .
C46 C 0.0635(2) 0.4375(3) 0.8600(3) 0.0624(15) Uani 1 d . .
H46A H 0.0708(2) 0.4126(3) 0.8226(3) 0.075 Uiso 1 calc R .
C47 C 0.0536(2) 0.5182(2) 0.8522(3) 0.0539(13) Uani 1 d . .
H47A H 0.0541(2) 0.5467(2) 0.8096(3) 0.065 Uiso 1 calc R .
C48 C 0.0742(2) 0.3049(3) 0.9271(4) 0.0615(15) Uani 1 d . .
H48A H 0.1059(2) 0.2964(3) 0.9327(4) 0.092 Uiso 1 d R .
H48B H 0.0504(2) 0.2769(3) 0.8795(4) 0.092 Uiso 1 d R .
H48C H 0.0736(2) 0.2846(3) 0.9747(4) 0.092 Uiso 1 d R .
C49 C -0.3169(2) 0.9269(4) 1.1175(5) 0.093(2) Uani 1 d DU .
H49A H -0.3369(2) 0.8815(4) 1.1001(5) 0.112 Uiso 1 calc R .
C50 C -0.2705(2) 0.9215(4) 1.1308(4) 0.087(2) Uani 1 d DU .
H50A H -0.2589(2) 0.8727(4) 1.1221(4) 0.104 Uiso 1 calc R .
C51 C -0.2412(2) 0.9869(4) 1.1566(4) 0.084(2) Uani 1 d DU .
H51A H -0.2095(2) 0.9836(4) 1.1654(4) 0.101 Uiso 1 calc R .
C52 C -0.2583(2) 1.0569(4) 1.1696(4) 0.081(2) Uani 1 d DU .
H52A H -0.2382(2) 1.1020(4) 1.1886(4) 0.097 Uiso 1 calc R .
C53 C -0.3048(2) 1.0617(3) 1.1550(4) 0.079(2) Uani 1 d DU .
H53A H -0.3167(2) 1.1106(3) 1.1630(4) 0.095 Uiso 1 calc R .
C54 C -0.3338(2) 0.9965(4) 1.1292(4) 0.089(2) Uani 1 d DU .
H54A H -0.3657(2) 1.0000(4) 1.1195(4) 0.107 Uiso 1 calc R .
C55 C -0.2048(5) 0.7825(10) 1.0425(8) 0.200(6) Uani 1 d DU .
H55A H -0.1722(5) 0.7986(10) 1.0735(8) 0.240 Uiso 1 d R .
C56 C -0.2427(6) 0.8300(9) 0.9964(9) 0.187(6) Uani 1 d DU .
H56A H -0.2393(6) 0.8861(9) 0.9920(9) 0.225 Uiso 1 d R .
C57 C -0.2882(6) 0.7979(10) 0.9555(9) 0.195(7) Uani 1 d DU .
H57A H -0.3146(6) 0.8324(10) 0.9239(9) 0.234 Uiso 1 d 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'
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
O2 Zr1 O2 56.6(4) . 2_556 ?
O2 Zr1 O1 76.1(2) . . ?
O2 Zr1 O1 76.1(2) 2_556 . ?
O2 Zr1 O3 21.1(2) . 2_556 ?
O2 Zr1 O3 74.0(3) 2_556 2_556 ?
O1 Zr1 O3 66.7(2) . 2_556 ?
O2 Zr1 O3 74.0(3) . . ?
O2 Zr1 O3 21.1(2) 2_556 . ?
O1 Zr1 O3 66.6(2) . . ?
O3 Zr1 O3 88.0(3) 2_556 . ?
O2 Zr1 N3 107.0(2) . . ?
O2 Zr1 N3 78.7(2) 2_556 . ?
O1 Zr1 N3 146.90(8) . . ?
O3 Zr1 N3 125.6(2) 2_556 . ?
O3 Zr1 N3 82.3(2) . . ?
O2 Zr1 N2 83.8(2) . . ?
O2 Zr1 N2 124.4(2) 2_556 . ?
O1 Zr1 N2 134.57(8) . . ?
O3 Zr1 N2 80.1(2) 2_556 . ?
O3 Zr1 N2 144.4(2) . . ?
N3 Zr1 N2 77.89(11) . . ?
O2 Zr1 N4 150.2(2) . . ?
O2 Zr1 N4 97.5(2) 2_556 . ?
O1 Zr1 N4 83.90(8) . . ?
O3 Zr1 N4 150.5(2) 2_556 . ?
O3 Zr1 N4 77.9(2) . . ?
N3 Zr1 N4 78.42(10) . . ?
N2 Zr1 N4 125.60(11) . . ?
O2 Zr1 N1 117.1(2) . . ?
O2 Zr1 N1 152.5(2) 2_556 . ?
O1 Zr1 N1 76.48(10) . . ?
O3 Zr1 N1 96.1(2) 2_556 . ?
O3 Zr1 N1 137.7(2) . . ?
N3 Zr1 N1 125.83(11) . . ?
N2 Zr1 N1 77.29(10) . . ?
N4 Zr1 N1 78.36(11) . . ?
O2 Zr1 Zr1 39.73(14) . 2_556 ?
O2 Zr1 Zr1 39.70(15) 2_556 2_556 ?
O1 Zr1 Zr1 45.05(7) . 2_556 ?
O3 Zr1 Zr1 45.19(12) 2_556 2_556 ?
O3 Zr1 Zr1 45.15(12) . 2_556 ?
N3 Zr1 Zr1 117.69(8) . 2_556 ?
N2 Zr1 Zr1 123.10(8) . 2_556 ?
N4 Zr1 Zr1 111.29(8) . 2_556 ?
N1 Zr1 Zr1 116.27(8) . 2_556 ?
Zr1 O1 Zr1 89.91(14) . 2_556 ?
O3 O2 Zr1 92.6(6) 2_556 . ?
O3 O2 Zr1 92.7(6) 2_556 2_556 ?
Zr1 O2 Zr1 100.6(3) . 2_556 ?
O2 O3 Zr1 66.3(5) 2_556 2_556 ?
O2 O3 Zr1 66.3(5) 2_556 . ?
Zr1 O3 Zr1 89.7(2) 2_556 . ?
C4 N1 C1 106.0(3) . . ?
C4 N1 Zr1 124.3(2) . . ?
C1 N1 Zr1 122.8(2) . . ?
C6 N2 C9 105.6(3) . . ?
C6 N2 Zr1 125.7(2) . . ?
C9 N2 Zr1 121.7(3) . . ?
C14 N3 C11 105.9(3) . . ?
C14 N3 Zr1 124.1(2) . . ?
C11 N3 Zr1 121.0(2) . . ?
C16 N4 C19 105.8(3) . . ?
C16 N4 Zr1 126.1(2) . . ?
C19 N4 Zr1 124.5(2) . . ?
N1 C1 C20 125.3(3) . . ?
N1 C1 C2 109.5(3) . . ?
C20 C1 C2 125.1(3) . . ?
C3 C2 C1 108.0(3) . . ?
C2 C3 C4 107.1(4) . . ?
N1 C4 C5 125.6(3) . . ?
N1 C4 C3 109.4(3) . . ?
C5 C4 C3 124.9(4) . . ?
C4 C5 C6 124.2(4) . . ?
C4 C5 C21 117.9(3) . . ?
C6 C5 C21 117.9(3) . . ?
N2 C6 C5 125.7(3) . . ?
N2 C6 C7 109.9(3) . . ?
C5 C6 C7 124.4(4) . . ?
C8 C7 C6 107.6(4) . . ?
C7 C8 C9 107.0(4) . . ?
N2 C9 C10 125.6(3) . . ?
N2 C9 C8 109.9(3) . . ?
C10 C9 C8 124.4(3) . . ?
C11 C10 C9 124.7(3) . . ?
C11 C10 C28 119.2(3) . . ?
C9 C10 C28 116.1(3) . . ?
N3 C11 C10 125.3(3) . . ?
N3 C11 C12 109.6(3) . . ?
C10 C11 C12 125.2(3) . . ?
C13 C12 C11 107.7(3) . . ?
C12 C13 C14 107.5(4) . . ?
N3 C14 C15 125.4(3) . . ?
N3 C14 C13 109.3(3) . . ?
C15 C14 C13 125.4(4) . . ?
C14 C15 C16 125.0(4) . . ?
C14 C15 C35 116.7(3) . . ?
C16 C15 C35 118.3(3) . . ?
N4 C16 C15 125.1(3) . . ?
N4 C16 C17 110.1(3) . . ?
C15 C16 C17 124.7(3) . . ?
C18 C17 C16 107.0(4) . . ?
C17 C18 C19 107.4(3) . . ?
N4 C19 C20 125.6(3) . . ?
N4 C19 C18 109.7(3) . . ?
C20 C19 C18 124.7(3) . . ?
C19 C20 C1 125.4(3) . . ?
C19 C20 C42 117.7(3) . . ?
C1 C20 C42 116.8(3) . . ?
C22 C21 C26 118.4(4) . . ?
C22 C21 C5 121.2(4) . . ?
C26 C21 C5 120.4(4) . . ?
C23 C22 C21 120.3(5) . . ?
C22 C23 C24 121.2(5) . . ?
C25 C24 C23 117.9(4) . . ?
C25 C24 C27 121.7(5) . . ?
C23 C24 C27 120.4(5) . . ?
C26 C25 C24 121.6(5) . . ?
C25 C26 C21 120.6(4) . . ?
C29 C28 C33 117.8(4) . . ?
C29 C28 C10 121.7(4) . . ?
C33 C28 C10 120.4(4) . . ?
C28 C29 C30 120.8(4) . . ?
C31 C30 C29 121.9(4) . . ?
C30 C31 C32 116.7(4) . . ?
C30 C31 C34 121.7(4) . . ?
C32 C31 C34 121.6(4) . . ?
C33 C32 C31 121.9(4) . . ?
C28 C33 C32 120.9(4) . . ?
C40 C35 C36 117.7(4) . . ?
C40 C35 C15 121.7(4) . . ?
C36 C35 C15 120.5(4) . . ?
C37 C36 C35 120.8(4) . . ?
C38 C37 C36 121.3(4) . . ?
C37 C38 C39 117.7(4) . . ?
C37 C38 C41 121.5(5) . . ?
C39 C38 C41 120.8(5) . . ?
C40 C39 C38 121.4(5) . . ?
C39 C40 C35 121.0(4) . . ?
C47 C42 C43 116.4(4) . . ?
C47 C42 C20 122.9(4) . . ?
C43 C42 C20 120.7(4) . . ?
C44 C43 C42 121.0(4) . . ?
C45 C44 C43 121.8(5) . . ?
C46 C45 C44 116.8(4) . . ?
C46 C45 C48 122.6(4) . . ?
C44 C45 C48 120.6(4) . . ?
C45 C46 C47 122.7(4) . . ?
C42 C47 C46 121.2(4) . . ?
C54 C49 C50 120.5(6) . . ?
C51 C50 C49 120.0(6) . . ?
C52 C51 C50 119.3(6) . . ?
C51 C52 C53 120.1(6) . . ?
C54 C53 C52 120.3(6) . . ?
C49 C54 C53 119.7(6) . . ?
C56 C55 C57 119.3(15) . 7_467 ?
C55 C56 C57 120.1(15) . . ?
C55 C57 C56 120.5(15) 7_467 . ?
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 O2 1.988(4) . ?
Zr1 O2 1.990(4) 2_556 ?
Zr1 O1 2.166(3) . ?
Zr1 O3 2.169(5) 2_556 ?
Zr1 O3 2.171(5) . ?
Zr1 N3 2.266(3) . ?
Zr1 N2 2.279(3) . ?
Zr1 N4 2.286(3) . ?
Zr1 N1 2.291(3) . ?
Zr1 Zr1 3.0600(7) 2_556 ?
O1 Zr1 2.166(3) 2_556 ?
O2 O3 0.782(7) 2_556 ?
O2 Zr1 1.990(4) 2_556 ?
O3 O2 0.781(7) 2_556 ?
O3 Zr1 2.169(5) 2_556 ?
N1 C4 1.383(5) . ?
N1 C1 1.390(4) . ?
N2 C6 1.376(5) . ?
N2 C9 1.384(5) . ?
N3 C14 1.383(5) . ?
N3 C11 1.386(4) . ?
N4 C16 1.367(5) . ?
N4 C19 1.385(4) . ?
C1 C20 1.404(5) . ?
C1 C2 1.428(5) . ?
C2 C3 1.350(6) . ?
C3 C4 1.445(5) . ?
C4 C5 1.394(5) . ?
C5 C6 1.411(5) . ?
C5 C21 1.497(6) . ?
C6 C7 1.426(5) . ?
C7 C8 1.350(6) . ?
C8 C9 1.427(6) . ?
C9 C10 1.400(5) . ?
C10 C11 1.392(5) . ?
C10 C28 1.498(5) . ?
C11 C12 1.435(6) . ?
C12 C13 1.339(6) . ?
C13 C14 1.446(5) . ?
C14 C15 1.402(5) . ?
C15 C16 1.417(5) . ?
C15 C35 1.501(5) . ?
C16 C17 1.434(5) . ?
C17 C18 1.349(6) . ?
C18 C19 1.427(5) . ?
C19 C20 1.402(5) . ?
C20 C42 1.502(5) . ?
C21 C22 1.389(6) . ?
C21 C26 1.397(6) . ?
C22 C23 1.384(7) . ?
C23 C24 1.396(7) . ?
C24 C25 1.379(7) . ?
C24 C27 1.521(7) . ?
C25 C26 1.373(6) . ?
C28 C29 1.367(6) . ?
C28 C33 1.375(6) . ?
C29 C30 1.390(6) . ?
C30 C31 1.363(6) . ?
C31 C32 1.380(6) . ?
C31 C34 1.511(6) . ?
C32 C33 1.376(6) . ?
C35 C40 1.382(6) . ?
C35 C36 1.391(6) . ?
C36 C37 1.383(6) . ?
C37 C38 1.372(6) . ?
C38 C39 1.387(7) . ?
C38 C41 1.525(6) . ?
C39 C40 1.375(6) . ?
C42 C47 1.352(6) . ?
C42 C43 1.390(6) . ?
C43 C44 1.390(6) . ?
C44 C45 1.350(6) . ?
C45 C46 1.347(6) . ?
C45 C48 1.520(6) . ?
C46 C47 1.389(6) . ?
C49 C54 1.357(8) . ?
C49 C50 1.386(8) . ?
C50 C51 1.375(8) . ?
C51 C52 1.373(8) . ?
C52 C53 1.381(8) . ?
C53 C54 1.370(8) . ?
C55 C56 1.363(13) . ?
C55 C57 1.38(2) 7_467 ?
C56 C57 1.39(2) . ?
C57 C55 1.38(2) 7_467 ?
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
O2 Zr1 O1 Zr1 29.2(2) . . . 2_556 ?
O2 Zr1 O1 Zr1 -29.2(2) 2_556 . . 2_556 ?
O3 Zr1 O1 Zr1 49.2(2) 2_556 . . 2_556 ?
O3 Zr1 O1 Zr1 -49.1(2) . . . 2_556 ?
N3 Zr1 O1 Zr1 -70.8(2) . . . 2_556 ?
N2 Zr1 O1 Zr1 95.71(13) . . . 2_556 ?
N4 Zr1 O1 Zr1 -128.51(8) . . . 2_556 ?
N1 Zr1 O1 Zr1 152.03(8) . . . 2_556 ?
Zr1 Zr1 O1 Zr1 0.0 2_556 . . 2_556 ?
O2 Zr1 O2 O3 142.8(6) 2_556 . . 2_556 ?
O1 Zr1 O2 O3 60.5(7) . . . 2_556 ?
O3 Zr1 O2 O3 0.000(3) 2_556 . . 2_556 ?
O3 Zr1 O2 O3 129.7(8) . . . 2_556 ?
N3 Zr1 O2 O3 -153.8(6) . . . 2_556 ?
N2 Zr1 O2 O3 -78.5(7) . . . 2_556 ?
N4 Zr1 O2 O3 109.8(7) . . . 2_556 ?
N1 Zr1 O2 O3 -6.1(7) . . . 2_556 ?
Zr1 Zr1 O2 O3 93.2(7) 2_556 . . 2_556 ?
O2 Zr1 O2 Zr1 49.6(3) 2_556 . . 2_556 ?
O1 Zr1 O2 Zr1 -32.7(2) . . . 2_556 ?
O3 Zr1 O2 Zr1 -93.2(7) 2_556 . . 2_556 ?
O3 Zr1 O2 Zr1 36.5(3) . . . 2_556 ?
N3 Zr1 O2 Zr1 113.0(3) . . . 2_556 ?
N2 Zr1 O2 Zr1 -171.7(3) . . . 2_556 ?
N4 Zr1 O2 Zr1 16.6(6) . . . 2_556 ?
N1 Zr1 O2 Zr1 -99.3(3) . . . 2_556 ?
Zr1 Zr1 O2 Zr1 0.000(2) 2_556 . . 2_556 ?
O2 Zr1 O3 O2 31.6(6) . . . 2_556 ?
O2 Zr1 O3 O2 0.000(4) 2_556 . . 2_556 ?
O1 Zr1 O3 O2 113.1(7) . . . 2_556 ?
O3 Zr1 O3 O2 47.7(8) 2_556 . . 2_556 ?
N3 Zr1 O3 O2 -78.6(7) . . . 2_556 ?
N2 Zr1 O3 O2 -22.1(8) . . . 2_556 ?
N4 Zr1 O3 O2 -158.3(7) . . . 2_556 ?
N1 Zr1 O3 O2 144.6(6) . . . 2_556 ?
Zr1 Zr1 O3 O2 64.1(6) 2_556 . . 2_556 ?
O2 Zr1 O3 Zr1 -32.5(3) . . . 2_556 ?
O2 Zr1 O3 Zr1 -64.1(6) 2_556 . . 2_556 ?
O1 Zr1 O3 Zr1 49.0(2) . . . 2_556 ?
O3 Zr1 O3 Zr1 -16.4(4) 2_556 . . 2_556 ?
N3 Zr1 O3 Zr1 -142.7(2) . . . 2_556 ?
N2 Zr1 O3 Zr1 -86.2(3) . . . 2_556 ?
N4 Zr1 O3 Zr1 137.6(2) . . . 2_556 ?
N1 Zr1 O3 Zr1 80.5(3) . . . 2_556 ?
Zr1 Zr1 O3 Zr1 0.0 2_556 . . 2_556 ?
O2 Zr1 N1 C4 -35.7(3) . . . . ?
O2 Zr1 N1 C4 -104.7(5) 2_556 . . . ?
O1 Zr1 N1 C4 -102.1(3) . . . . ?
O3 Zr1 N1 C4 -37.9(3) 2_556 . . . ?
O3 Zr1 N1 C4 -131.6(3) . . . . ?
N3 Zr1 N1 C4 105.2(3) . . . . ?
N2 Zr1 N1 C4 40.5(3) . . . . ?
N4 Zr1 N1 C4 171.5(3) . . . . ?
Zr1 Zr1 N1 C4 -80.3(3) 2_556 . . . ?
O2 Zr1 N1 C1 111.1(3) . . . . ?
O2 Zr1 N1 C1 42.1(6) 2_556 . . . ?
O1 Zr1 N1 C1 44.7(3) . . . . ?
O3 Zr1 N1 C1 108.9(3) 2_556 . . . ?
O3 Zr1 N1 C1 15.2(4) . . . . ?
N3 Zr1 N1 C1 -108.1(3) . . . . ?
N2 Zr1 N1 C1 -172.7(3) . . . . ?
N4 Zr1 N1 C1 -41.7(3) . . . . ?
Zr1 Zr1 N1 C1 66.4(3) 2_556 . . . ?
O2 Zr1 N2 C6 81.3(4) . . . . ?
O2 Zr1 N2 C6 123.1(3) 2_556 . . . ?
O1 Zr1 N2 C6 17.7(4) . . . . ?
O3 Zr1 N2 C6 60.3(4) 2_556 . . . ?
O3 Zr1 N2 C6 132.5(3) . . . . ?
N3 Zr1 N2 C6 -169.8(3) . . . . ?
N4 Zr1 N2 C6 -103.7(3) . . . . ?
N1 Zr1 N2 C6 -38.3(3) . . . . ?
Zr1 Zr1 N2 C6 74.9(3) 2_556 . . . ?
O2 Zr1 N2 C9 -65.0(3) . . . . ?
O2 Zr1 N2 C9 -23.2(4) 2_556 . . . ?
O1 Zr1 N2 C9 -128.6(3) . . . . ?
O3 Zr1 N2 C9 -86.0(3) 2_556 . . . ?
O3 Zr1 N2 C9 -13.8(4) . . . . ?
N3 Zr1 N2 C9 43.9(3) . . . . ?
N4 Zr1 N2 C9 110.0(3) . . . . ?
N1 Zr1 N2 C9 175.4(3) . . . . ?
Zr1 Zr1 N2 C9 -71.4(3) 2_556 . . . ?
O2 Zr1 N3 C14 -109.9(3) . . . . ?
O2 Zr1 N3 C14 -60.3(4) 2_556 . . . ?
O1 Zr1 N3 C14 -19.3(4) . . . . ?
O3 Zr1 N3 C14 -121.2(3) 2_556 . . . ?
O3 Zr1 N3 C14 -39.3(3) . . . . ?
N2 Zr1 N3 C14 170.5(3) . . . . ?
N4 Zr1 N3 C14 39.8(3) . . . . ?
N1 Zr1 N3 C14 106.1(3) . . . . ?
Zr1 Zr1 N3 C14 -68.3(3) 2_556 . . . ?
O2 Zr1 N3 C11 32.6(3) . . . . ?
O2 Zr1 N3 C11 82.2(4) 2_556 . . . ?
O1 Zr1 N3 C11 123.2(3) . . . . ?
O3 Zr1 N3 C11 21.3(4) 2_556 . . . ?
O3 Zr1 N3 C11 103.3(3) . . . . ?
N2 Zr1 N3 C11 -47.0(3) . . . . ?
N4 Zr1 N3 C11 -177.6(3) . . . . ?
N1 Zr1 N3 C11 -111.3(3) . . . . ?
Zr1 Zr1 N3 C11 74.2(3) 2_556 . . . ?
O2 Zr1 N4 C16 68.7(6) . . . . ?
O2 Zr1 N4 C16 41.4(3) 2_556 . . . ?
O1 Zr1 N4 C16 116.4(3) . . . . ?
O3 Zr1 N4 C16 112.1(4) 2_556 . . . ?
O3 Zr1 N4 C16 49.1(3) . . . . ?
N3 Zr1 N4 C16 -35.5(3) . . . . ?
N2 Zr1 N4 C16 -101.2(3) . . . . ?
N1 Zr1 N4 C16 -166.2(3) . . . . ?
Zr1 Zr1 N4 C16 80.0(3) 2_556 . . . ?
O2 Zr1 N4 C19 -86.9(5) . . . . ?
O2 Zr1 N4 C19 -114.2(3) 2_556 . . . ?
O1 Zr1 N4 C19 -39.2(3) . . . . ?
O3 Zr1 N4 C19 -43.5(5) 2_556 . . . ?
O3 Zr1 N4 C19 -106.5(3) . . . . ?
N3 Zr1 N4 C19 168.9(3) . . . . ?
N2 Zr1 N4 C19 103.2(3) . . . . ?
N1 Zr1 N4 C19 38.2(3) . . . . ?
Zr1 Zr1 N4 C19 -75.6(3) 2_556 . . . ?
C4 N1 C1 C20 -175.6(4) . . . . ?
Zr1 N1 C1 C20 32.5(5) . . . . ?
C4 N1 C1 C2 2.0(4) . . . . ?
Zr1 N1 C1 C2 -149.9(3) . . . . ?
N1 C1 C2 C3 -1.8(5) . . . . ?
C20 C1 C2 C3 175.9(4) . . . . ?
C1 C2 C3 C4 0.7(5) . . . . ?
C1 N1 C4 C5 177.0(4) . . . . ?
Zr1 N1 C4 C5 -31.7(5) . . . . ?
C1 N1 C4 C3 -1.6(4) . . . . ?
Zr1 N1 C4 C3 149.8(3) . . . . ?
C2 C3 C4 N1 0.6(5) . . . . ?
C2 C3 C4 C5 -178.0(4) . . . . ?
N1 C4 C5 C6 -0.5(6) . . . . ?
C3 C4 C5 C6 177.8(4) . . . . ?
N1 C4 C5 C21 -179.3(4) . . . . ?
C3 C4 C5 C21 -1.0(6) . . . . ?
C9 N2 C6 C5 177.1(4) . . . . ?
Zr1 N2 C6 C5 26.4(5) . . . . ?
C9 N2 C6 C7 -0.4(5) . . . . ?
Zr1 N2 C6 C7 -151.1(3) . . . . ?
C4 C5 C6 N2 3.6(6) . . . . ?
C21 C5 C6 N2 -177.6(4) . . . . ?
C4 C5 C6 C7 -179.2(4) . . . . ?
C21 C5 C6 C7 -0.4(6) . . . . ?
N2 C6 C7 C8 0.2(5) . . . . ?
C5 C6 C7 C8 -177.3(4) . . . . ?
C6 C7 C8 C9 0.1(5) . . . . ?
C6 N2 C9 C10 -179.7(4) . . . . ?
Zr1 N2 C9 C10 -27.6(5) . . . . ?
C6 N2 C9 C8 0.5(4) . . . . ?
Zr1 N2 C9 C8 152.6(3) . . . . ?
C7 C8 C9 N2 -0.4(5) . . . . ?
C7 C8 C9 C10 179.8(4) . . . . ?
N2 C9 C10 C11 -8.3(6) . . . . ?
C8 C9 C10 C11 171.5(4) . . . . ?
N2 C9 C10 C28 172.4(3) . . . . ?
C8 C9 C10 C28 -7.8(6) . . . . ?
C14 N3 C11 C10 -177.1(4) . . . . ?
Zr1 N3 C11 C10 34.4(5) . . . . ?
C14 N3 C11 C12 1.4(4) . . . . ?
Zr1 N3 C11 C12 -147.1(3) . . . . ?
C9 C10 C11 N3 4.6(6) . . . . ?
C28 C10 C11 N3 -176.2(3) . . . . ?
C9 C10 C11 C12 -173.7(4) . . . . ?
C28 C10 C11 C12 5.6(6) . . . . ?
N3 C11 C12 C13 -0.8(5) . . . . ?
C10 C11 C12 C13 177.7(4) . . . . ?
C11 C12 C13 C14 0.0(5) . . . . ?
C11 N3 C14 C15 179.6(4) . . . . ?
Zr1 N3 C14 C15 -33.3(5) . . . . ?
C11 N3 C14 C13 -1.4(4) . . . . ?
Zr1 N3 C14 C13 145.8(3) . . . . ?
C12 C13 C14 N3 0.9(5) . . . . ?
C12 C13 C14 C15 179.9(4) . . . . ?
N3 C14 C15 C16 1.6(7) . . . . ?
C13 C14 C15 C16 -177.3(4) . . . . ?
N3 C14 C15 C35 -176.4(4) . . . . ?
C13 C14 C15 C35 4.7(6) . . . . ?
C19 N4 C16 C15 -178.1(4) . . . . ?
Zr1 N4 C16 C15 22.6(5) . . . . ?
C19 N4 C16 C17 0.3(4) . . . . ?
Zr1 N4 C16 C17 -159.0(3) . . . . ?
C14 C15 C16 N4 4.2(7) . . . . ?
C35 C15 C16 N4 -177.8(4) . . . . ?
C14 C15 C16 C17 -173.9(4) . . . . ?
C35 C15 C16 C17 4.0(6) . . . . ?
N4 C16 C17 C18 -0.1(5) . . . . ?
C15 C16 C17 C18 178.3(4) . . . . ?
C16 C17 C18 C19 -0.2(5) . . . . ?
C16 N4 C19 C20 176.3(4) . . . . ?
Zr1 N4 C19 C20 -24.0(5) . . . . ?
C16 N4 C19 C18 -0.4(4) . . . . ?
Zr1 N4 C19 C18 159.3(3) . . . . ?
C17 C18 C19 N4 0.3(5) . . . . ?
C17 C18 C19 C20 -176.3(4) . . . . ?
N4 C19 C20 C1 -6.7(6) . . . . ?
C18 C19 C20 C1 169.5(4) . . . . ?
N4 C19 C20 C42 177.5(3) . . . . ?
C18 C19 C20 C42 -6.4(6) . . . . ?
N1 C1 C20 C19 1.8(6) . . . . ?
C2 C1 C20 C19 -175.5(4) . . . . ?
N1 C1 C20 C42 177.7(3) . . . . ?
C2 C1 C20 C42 0.4(6) . . . . ?
C4 C5 C21 C22 114.5(4) . . . . ?
C6 C5 C21 C22 -64.4(5) . . . . ?
C4 C5 C21 C26 -64.7(5) . . . . ?
C6 C5 C21 C26 116.4(4) . . . . ?
C26 C21 C22 C23 -0.1(6) . . . . ?
C5 C21 C22 C23 -179.4(4) . . . . ?
C21 C22 C23 C24 1.0(8) . . . . ?
C22 C23 C24 C25 -0.9(7) . . . . ?
C22 C23 C24 C27 177.7(5) . . . . ?
C23 C24 C25 C26 0.1(7) . . . . ?
C27 C24 C25 C26 -178.6(5) . . . . ?
C24 C25 C26 C21 0.8(7) . . . . ?
C22 C21 C26 C25 -0.7(6) . . . . ?
C5 C21 C26 C25 178.5(4) . . . . ?
C11 C10 C28 C29 -83.7(5) . . . . ?
C9 C10 C28 C29 95.6(5) . . . . ?
C11 C10 C28 C33 100.1(5) . . . . ?
C9 C10 C28 C33 -80.5(5) . . . . ?
C33 C28 C29 C30 0.6(7) . . . . ?
C10 C28 C29 C30 -175.7(4) . . . . ?
C28 C29 C30 C31 -0.5(8) . . . . ?
C29 C30 C31 C32 0.4(8) . . . . ?
C29 C30 C31 C34 179.2(5) . . . . ?
C30 C31 C32 C33 -0.4(9) . . . . ?
C34 C31 C32 C33 -179.2(6) . . . . ?
C29 C28 C33 C32 -0.6(8) . . . . ?
C10 C28 C33 C32 175.7(5) . . . . ?
C31 C32 C33 C28 0.6(10) . . . . ?
C14 C15 C35 C40 -118.1(4) . . . . ?
C16 C15 C35 C40 63.8(5) . . . . ?
C14 C15 C35 C36 60.2(5) . . . . ?
C16 C15 C35 C36 -117.9(4) . . . . ?
C40 C35 C36 C37 0.8(6) . . . . ?
C15 C35 C36 C37 -177.5(4) . . . . ?
C35 C36 C37 C38 -0.3(7) . . . . ?
C36 C37 C38 C39 -0.8(7) . . . . ?
C36 C37 C38 C41 179.8(4) . . . . ?
C37 C38 C39 C40 1.4(7) . . . . ?
C41 C38 C39 C40 -179.2(5) . . . . ?
C38 C39 C40 C35 -0.9(7) . . . . ?
C36 C35 C40 C39 -0.2(6) . . . . ?
C15 C35 C40 C39 178.1(4) . . . . ?
C19 C20 C42 C47 -79.2(5) . . . . ?
C1 C20 C42 C47 104.6(5) . . . . ?
C19 C20 C42 C43 103.7(5) . . . . ?
C1 C20 C42 C43 -72.5(5) . . . . ?
C47 C42 C43 C44 2.5(8) . . . . ?
C20 C42 C43 C44 179.8(5) . . . . ?
C42 C43 C44 C45 0.4(10) . . . . ?
C43 C44 C45 C46 -2.7(9) . . . . ?
C43 C44 C45 C48 178.9(6) . . . . ?
C44 C45 C46 C47 2.2(9) . . . . ?
C48 C45 C46 C47 -179.4(5) . . . . ?
C43 C42 C47 C46 -3.1(8) . . . . ?
C20 C42 C47 C46 179.8(5) . . . . ?
C45 C46 C47 C42 0.8(9) . . . . ?
C54 C49 C50 C51 0.5(12) . . . . ?
C49 C50 C51 C52 0.5(11) . . . . ?
C50 C51 C52 C53 -1.4(11) . . . . ?
C51 C52 C53 C54 1.3(11) . . . . ?
C50 C49 C54 C53 -0.6(12) . . . . ?
C52 C53 C54 C49 -0.3(11) . . . . ?
C57 C55 C56 C57 3.7(23) 7_467 . . . ?
C55 C56 C57 C55 -3.7(23) . . . 7_467 ?
