#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/77/1517768.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_1517768
loop_
_publ_author_name
'Lars Orzechowski'
'Joachim Roll'
_publ_section_title
;
 Synthesis and Crystal Structure of [Cp3Zr3(u2-O2CH)3(u2-OH)3(u3-O)]2
 [CpZr(O2CH)5] and [Cp3Zr3(u2-O2CH)3(u2-OH)3(u3-O)] [B(C6F5)4]
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              192
_journal_page_last               196
_journal_volume                  404
_journal_year                    2013
_chemical_formula_moiety
;
 2[C18 H21 O10 Zr3], 2[C24 F20 B], 7[C4 H10 O], 2[C H Cl2]
;
_chemical_formula_sum            'C57 H58 B Cl2 F20 O13.5 Zr3'
_chemical_formula_weight         1694.42
_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
_cell_angle_alpha                96.136(2)
_cell_angle_beta                 109.816(2)
_cell_angle_gamma                118.5560(10)
_cell_formula_units_Z            2
_cell_length_a                   15.2956(7)
_cell_length_b                   15.6974(7)
_cell_length_c                   17.2726(13)
_cell_measurement_reflns_used    9049
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.35
_cell_volume                     3240.4(3)
_computing_cell_refinement       'BRUKER D8 KAPPA APEX 2 Vers. 3.0-2009'
_computing_data_collection       'BRUKER D8 KAPPA APEX 2 Vers. 3.0-2009'
_computing_data_reduction        'BRUKER D8 KAPPA APEX 2 Vers. 3.0-2009'
_computing_molecular_graphics    'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_computing_structure_refinement  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_computing_structure_solution    'BRUKER D8 KAPPA APEX 2 Vers. 3.0-2009'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type
; 
 Bruker D8 KAPPA series II with APEX II area detector system
;
_diffrn_measurement_method
;
 Data collection strategy APEX 2/COSMO
;
_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  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0172
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            93255
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    0.670
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 BRUKER AXS SMART APEX 2 Vers. 3.0-2009
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.948
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     905
_refine_ls_number_reflns         15703
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0352P)²+3.1941P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0748
_reflns_number_gt                13783
_reflns_number_total             15703
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-404-192-196-2.cif
_cod_data_source_block           lars_zr0m
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C57 H58 Cl2 B F20 O13.50 Zr3'
_cod_database_code               1517768
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 0.394989(13) 0.444444(12) 0.212836(11) 0.01376(4) Uani 1 1 d . . .
Zr2 Zr 0.292602(13) 0.507006(13) 0.039810(11) 0.01451(4) Uani 1 1 d . . .
Zr3 Zr 0.558994(13) 0.668562(12) 0.190863(10) 0.01441(4) Uani 1 1 d . . .
O1 O 0.25842(10) 0.45579(10) 0.14233(8) 0.0165(2) Uani 1 1 d . . .
H10 H 0.2020 0.4278 0.1468 0.020 Uiso 1 1 d R . .
O2 O 0.50313(10) 0.60473(9) 0.28037(8) 0.0163(2) Uani 1 1 d . A .
H20 H 0.5216 0.6321 0.3307 0.020 Uiso 1 1 d R . .
O3 O 0.40928(10) 0.66223(10) 0.12423(8) 0.0176(2) Uani 1 1 d . A .
H30 H 0.4001 0.7089 0.1292 0.021 Uiso 1 1 d R . .
O4 O 0.24209(10) 0.34939(10) -0.01503(8) 0.0193(3) Uani 1 1 d . . .
O5 O 0.31311(11) 0.30764(10) 0.09992(8) 0.0195(3) Uani 1 1 d . . .
O6 O 0.54472(10) 0.44647(10) 0.22832(8) 0.0186(3) Uani 1 1 d . A .
O7 O 0.65640(10) 0.59844(10) 0.21812(8) 0.0188(3) Uani 1 1 d . A .
O8 O 0.56661(10) 0.65441(10) 0.06643(8) 0.0181(2) Uani 1 1 d . A .
O9 O 0.38887(10) 0.54741(10) -0.03435(8) 0.0180(2) Uani 1 1 d . A .
O10 O 0.43212(9) 0.51436(9) 0.12295(8) 0.0136(2) Uani 1 1 d . A .
O11 O 0.36617(16) 0.81645(13) 0.14059(11) 0.0361(4) Uani 1 1 d . B .
O12 O 0.58190(11) 0.71790(10) 0.44753(8) 0.0211(3) Uani 1 1 d . . .
O13 O -0.010(17) 0.00(2) 0.518(18) 0.0411(9) Uani 0.25 1 d P . 1
O13A O 0.010(17) 0.00(2) 0.482(18) 0.0411(9) Uani 0.25 1 d P . 2
O14 O 0.04993(12) 0.35196(12) 0.14565(10) 0.0299(3) Uani 1 1 d . . .
C1 C 0.26641(14) 0.29268(14) 0.01981(12) 0.0191(3) Uani 1 1 d . . .
H1 H 0.2420 0.2241 -0.0175 0.023 Uiso 1 1 d R . .
C2 C 0.62843(14) 0.50988(15) 0.22006(11) 0.0182(3) Uani 1 1 d . . .
H2 H 0.6638 0.4773 0.2089 0.022 Uiso 1 1 d R A .
C3 C 0.49202(15) 0.59718(14) -0.00945(11) 0.0173(3) Uani 1 1 d . . .
H3 H 0.5202 0.5939 -0.0510 0.021 Uiso 1 1 d R A .
C11 C 0.34762(18) 0.44043(16) 0.33973(13) 0.0246(4) Uani 1 1 d . . .
H11 H 0.3377 0.4918 0.3684 0.030 Uiso 1 1 d R . .
C12 C 0.44669(17) 0.44255(16) 0.36745(12) 0.0240(4) Uani 1 1 d . . .
H12 H 0.5185 0.4954 0.4193 0.029 Uiso 1 1 d R . .
C13 C 0.42166(16) 0.34881(15) 0.31903(13) 0.0226(4) Uani 1 1 d . . .
H13 H 0.4731 0.3246 0.3304 0.027 Uiso 1 1 d R . .
C14 C 0.30739(16) 0.28926(15) 0.26189(13) 0.0217(4) Uani 1 1 d . . .
H14 H 0.2643 0.2158 0.2252 0.026 Uiso 1 1 d R . .
C15 C 0.26151(16) 0.34547(16) 0.27481(13) 0.0233(4) Uani 1 1 d . . .
H15 H 0.1804 0.3187 0.2491 0.028 Uiso 1 1 d R . .
C21 C 0.08615(16) 0.41273(18) -0.06091(15) 0.0308(5) Uani 1 1 d . . .
H21 H 0.0297 0.3380 -0.0765 0.037 Uiso 1 1 d R . .
C22 C 0.14211(16) 0.45778(17) -0.10983(13) 0.0270(4) Uani 1 1 d . . .
H22 H 0.1322 0.4203 -0.1658 0.032 Uiso 1 1 d R . .
C23 C 0.20063(16) 0.56498(17) -0.07376(13) 0.0254(4) Uani 1 1 d . . .
H23 H 0.2387 0.6162 -0.1000 0.031 Uiso 1 1 d R . .
C24 C 0.18036(17) 0.58598(18) -0.00258(14) 0.0277(4) Uani 1 1 d . . .
H24 H 0.2018 0.6548 0.0302 0.033 Uiso 1 1 d R . .
C25 C 0.11026(17) 0.4924(2) 0.00522(15) 0.0315(5) Uani 1 1 d . . .
H25 H 0.0740 0.4836 0.0448 0.038 Uiso 1 1 d R . .
C31 C 0.6977(8) 0.8504(9) 0.1997(5) 0.0245(17) Uani 0.50 1 d PG A 1
H31 H 0.7073 0.8717 0.1491 0.029 Uiso 0.50 1 d PR A 1
C32 C 0.7599(7) 0.8182(8) 0.2549(5) 0.0284(18) Uani 0.50 1 d PG A 1
H32 H 0.8225 0.8158 0.2510 0.034 Uiso 0.50 1 d PR A 1
C33 C 0.7298(7) 0.8059(8) 0.3241(5) 0.0309(18) Uani 0.50 1 d PG A 1
H33 H 0.7683 0.7942 0.3774 0.037 Uiso 0.50 1 d PR A 1
C34 C 0.6490(8) 0.8305(10) 0.3117(6) 0.029(2) Uani 0.50 1 d PG A 1
H34 H 0.6208 0.8384 0.3546 0.034 Uiso 0.50 1 d PR A 1
C35 C 0.6292(8) 0.8580(10) 0.2348(6) 0.0237(16) Uani 0.50 1 d PG A 1
H35 H 0.5837 0.8874 0.2140 0.028 Uiso 0.50 1 d PR A 1
C31A C 0.6684(7) 0.8497(10) 0.1923(5) 0.030(2) Uani 0.50 1 d PG A 2
H31A H 0.6573 0.8738 0.1406 0.036 Uiso 0.50 1 d PR A 2
C32A C 0.6240(9) 0.8545(11) 0.2515(7) 0.031(2) Uani 0.50 1 d PG A 2
H32A H 0.5747 0.8804 0.2473 0.037 Uiso 0.50 1 d PR A 2
C33A C 0.6745(8) 0.8306(9) 0.3237(5) 0.0242(16) Uani 0.50 1 d PG A 2
H33A H 0.6663 0.8363 0.3787 0.029 Uiso 0.50 1 d PR A 2
C34A C 0.7502(6) 0.8111(7) 0.3091(5) 0.0245(16) Uani 0.50 1 d PG A 2
H34A H 0.8047 0.8014 0.3524 0.029 Uiso 0.50 1 d PR A 2
C35A C 0.7464(6) 0.8229(8) 0.2279(4) 0.0271(17) Uani 0.50 1 d PG A 2
H35A H 0.7986 0.8240 0.2049 0.033 Uiso 0.50 1 d PR A 2
B1 B 0.71625(17) 0.25483(16) 0.33721(13) 0.0175(4) Uani 1 1 d . . .
C50 C 0.76682(14) 0.37866(14) 0.36618(11) 0.0176(3) Uani 1 1 d . . .
F51 F 0.65158(9) 0.34904(9) 0.43664(8) 0.0240(2) Uani 1 1 d . . .
C51 C 0.72642(14) 0.41512(14) 0.41258(12) 0.0190(3) Uani 1 1 d . . .
F52 F 0.71419(10) 0.54320(9) 0.48400(9) 0.0318(3) Uani 1 1 d . . .
C52 C 0.75694(16) 0.51530(15) 0.43771(13) 0.0227(4) Uani 1 1 d . . .
F53 F 0.85966(11) 0.68388(9) 0.43546(9) 0.0333(3) Uani 1 1 d . . .
C53 C 0.83056(16) 0.58622(14) 0.41383(13) 0.0236(4) Uani 1 1 d . . .
F54 F 0.94173(11) 0.62280(9) 0.34099(8) 0.0332(3) Uani 1 1 d . . .
C54 C 0.87233(16) 0.55487(15) 0.36665(12) 0.0229(4) Uani 1 1 d . . .
F55 F 0.88326(10) 0.43016(9) 0.29486(8) 0.0267(2) Uani 1 1 d . . .
C55 C 0.84004(15) 0.45352(15) 0.34359(12) 0.0194(3) Uani 1 1 d . . .
C60 C 0.78565(15) 0.22472(15) 0.29719(12) 0.0199(3) Uani 1 1 d . . .
C61 C 0.74250(16) 0.14709(15) 0.22214(12) 0.0214(4) Uani 1 1 d . . .
F61 F 0.63253(10) 0.09072(9) 0.16727(7) 0.0258(2) Uani 1 1 d . . .
F62 F 0.75723(11) 0.04509(10) 0.12174(8) 0.0332(3) Uani 1 1 d . . .
C62 C 0.80565(18) 0.12051(16) 0.19691(13) 0.0263(4) Uani 1 1 d . . .
F63 F 0.98038(12) 0.14523(12) 0.22698(10) 0.0421(3) Uani 1 1 d . . .
C63 C 0.91750(19) 0.17110(18) 0.24877(15) 0.0303(5) Uani 1 1 d . . .
F64 F 1.07578(11) 0.29884(12) 0.37667(9) 0.0393(3) Uani 1 1 d . . .
C64 C 0.96570(17) 0.24861(18) 0.32459(14) 0.0287(4) Uani 1 1 d . . .
F65 F 0.95236(9) 0.34782(9) 0.42371(7) 0.0270(2) Uani 1 1 d . . .
C65 C 0.90003(17) 0.27289(16) 0.34721(13) 0.0235(4) Uani 1 1 d . . .
C70 C 0.58513(15) 0.20458(14) 0.26573(12) 0.0191(3) Uani 1 1 d . . .
F71 F 0.64961(10) 0.28016(9) 0.16918(8) 0.0272(2) Uani 1 1 d . . .
C71 C 0.56362(16) 0.22295(14) 0.18668(13) 0.0222(4) Uani 1 1 d . . .
F72 F 0.44548(11) 0.20668(11) 0.04705(8) 0.0366(3) Uani 1 1 d . . .
C72 C 0.45882(17) 0.18656(16) 0.12233(13) 0.0273(4) Uani 1 1 d . . .
F73 F 0.26411(10) 0.08965(10) 0.07388(10) 0.0413(3) Uani 1 1 d . . .
C73 C 0.36732(16) 0.12858(15) 0.13615(15) 0.0292(5) Uani 1 1 d . . .
F74 F 0.29539(10) 0.05586(10) 0.22959(10) 0.0387(3) Uani 1 1 d . . .
C74 C 0.38350(16) 0.11082(15) 0.21393(15) 0.0277(4) Uani 1 1 d . . .
F75 F 0.49516(10) 0.12815(9) 0.35165(8) 0.0283(3) Uani 1 1 d . . .
C75 C 0.49028(16) 0.14924(14) 0.27715(13) 0.0224(4) Uani 1 1 d . . .
C80 C 0.72510(15) 0.20935(14) 0.41954(12) 0.0193(3) Uani 1 1 d . . .
F81 F 0.85147(10) 0.36830(9) 0.53615(7) 0.0246(2) Uani 1 1 d . . .
C81 C 0.78839(16) 0.26484(15) 0.50788(13) 0.0218(4) Uani 1 1 d . . .
F82 F 0.85019(12) 0.27903(10) 0.65707(8) 0.0382(3) Uani 1 1 d . . .
C82 C 0.79030(19) 0.22022(17) 0.57291(13) 0.0287(4) Uani 1 1 d . . .
F83 F 0.72912(15) 0.07092(12) 0.61392(10) 0.0516(4) Uani 1 1 d . . .
C83 C 0.7295(2) 0.11557(18) 0.55159(15) 0.0352(5) Uani 1 1 d . . .
F84 F 0.60836(14) -0.04638(10) 0.44309(10) 0.0469(4) Uani 1 1 d . . .
C84 C 0.6682(2) 0.05672(16) 0.46514(15) 0.0326(5) Uani 1 1 d . . .
F85 F 0.60672(10) 0.04100(9) 0.31883(8) 0.0276(3) Uani 1 1 d . . .
C85 C 0.66865(17) 0.10394(15) 0.40282(13) 0.0242(4) Uani 1 1 d . . .
C91 C 0.3395(2) 0.8299(2) 0.21171(17) 0.0422(6) Uani 1 1 d . . .
H91A H 0.3595 0.7933 0.2503 0.051 Uiso 0.738(7) 1 d PR B 1
H91B H 0.3856 0.9037 0.2461 0.051 Uiso 0.738(7) 1 d PR B 1
H91C H 0.3096 0.8717 0.2055 0.051 Uiso 0.262(7) 1 d PR B 2
H91D H 0.4061 0.8647 0.2658 0.051 Uiso 0.262(7) 1 d PR B 2
C92 C 0.2226(3) 0.7924(3) 0.1842(2) 0.0429(11) Uani 0.738(7) 1 d P B 1
H92A H 0.2108 0.8041 0.2356 0.064 Uiso 0.738(7) 1 d PR B 1
H92B H 0.1762 0.7188 0.1517 0.064 Uiso 0.738(7) 1 d PR B 1
H92C H 0.2023 0.8292 0.1469 0.064 Uiso 0.738(7) 1 d PR B 1
C92A C 0.2564(10) 0.7291(10) 0.2120(7) 0.054(4) Uani 0.262(7) 1 d P B 2
H92D H 0.2925 0.6947 0.2333 0.081 Uiso 0.262(7) 1 d PR B 2
H92E H 0.2261 0.7401 0.2495 0.081 Uiso 0.262(7) 1 d PR B 2
H92F H 0.1976 0.6877 0.1542 0.081 Uiso 0.262(7) 1 d PR B 2
C93 C 0.3797(2) 0.89170(17) 0.09960(15) 0.0325(5) Uani 1 1 d . . .
H93A H 0.4395 0.9607 0.1424 0.039 Uiso 1 1 d R B .
H93B H 0.3098 0.8897 0.0750 0.039 Uiso 1 1 d R . .
C94 C 0.40838(14) 0.87083(13) 0.02803(10) 0.0504(7) Uani 1 1 d . B .
H94A H 0.4182 0.9229 -0.0009 0.076 Uiso 1 1 d R . .
H94B H 0.3484 0.8028 -0.0145 0.076 Uiso 1 1 d R . .
H94C H 0.4776 0.8732 0.0529 0.076 Uiso 1 1 d R . .
C95 C 0.67702(14) 0.72695(13) 0.51259(10) 0.0237(4) Uani 1 1 d R . .
H95A H 0.7170 0.7127 0.4839 0.028 Uiso 1 1 d R . .
H95B H 0.6514 0.6746 0.5411 0.028 Uiso 1 1 d R . .
C96 C 0.7568(2) 0.83221(18) 0.58072(16) 0.0380(5) Uani 1 1 d . . .
H96A H 0.8198 0.8342 0.6236 0.057 Uiso 1 1 d R . .
H96B H 0.7180 0.8464 0.6099 0.057 Uiso 1 1 d R . .
H96C H 0.7842 0.8842 0.5531 0.057 Uiso 1 1 d R . .
C97 C 0.50256(18) 0.71060(19) 0.47746(14) 0.0295(4) Uani 1 1 d . . .
H97A H 0.5398 0.7683 0.5314 0.035 Uiso 1 1 d R . .
H97B H 0.4684 0.6456 0.4902 0.035 Uiso 1 1 d R . .
C98 C 0.41421(18) 0.71364(19) 0.40734(15) 0.0320(5) Uani 1 1 d . . .
H98A H 0.3592 0.7089 0.4266 0.048 Uiso 1 1 d R . .
H98B H 0.3774 0.6559 0.3544 0.048 Uiso 1 1 d R . .
H98C H 0.4488 0.7783 0.3952 0.048 Uiso 1 1 d R . .
C99 C -0.0229(5) 0.0592(4) 0.4611(4) 0.0394(11) Uani 0.50 1 d P . 1
H99A H -0.0557 0.0257 0.3977 0.047 Uiso 0.50 1 d PR . 1
H99B H 0.0488 0.1238 0.4772 0.047 Uiso 0.50 1 d PR . 1
C100 C -0.0989(4) 0.0883(4) 0.4772(5) 0.0442(13) Uani 0.50 1 d P C 1
H10A H -0.1056 0.1325 0.4429 0.066 Uiso 0.50 1 d PR C 1
H10B H -0.0672 0.1253 0.5391 0.066 Uiso 0.50 1 d PR C 1
H10C H -0.1726 0.0264 0.4589 0.066 Uiso 0.50 1 d PR C 1
C99A C -0.0526(5) 0.0391(4) 0.4962(4) 0.0411(12) Uani 0.50 1 d P . 2
H99C H -0.0156 0.0904 0.5543 0.049 Uiso 0.50 1 d PR . 2
H99D H -0.1268 -0.0150 0.4887 0.049 Uiso 0.50 1 d PR . 2
C10A C -0.0717(5) 0.0918(4) 0.4306(4) 0.0488(14) Uani 0.50 1 d P D 2
H10N H -0.1154 0.1180 0.4396 0.073 Uiso 0.50 1 d PR D 2
H10O H -0.1126 0.0427 0.3717 0.073 Uiso 0.50 1 d PR D 2
H10P H -0.0003 0.1490 0.4378 0.073 Uiso 0.50 1 d PR D 2
C101 C 0.02012(17) 0.41044(19) 0.18575(14) 0.0309(5) Uani 1 1 d . . .
H10D H -0.0421 0.3646 0.1979 0.037 Uiso 1 1 d R . .
H10E H -0.0053 0.4434 0.1459 0.037 Uiso 1 1 d R . .
C102 C 0.1176(2) 0.4917(2) 0.26847(18) 0.0438(6) Uani 1 1 d . . .
H10F H 0.0959 0.5317 0.2953 0.066 Uiso 1 1 d R . .
H10G H 0.1789 0.5372 0.2563 0.066 Uiso 1 1 d R . .
H10H H 0.1417 0.4589 0.3084 0.066 Uiso 1 1 d R . .
C103 C -0.04257(18) 0.26663(19) 0.07128(15) 0.0349(5) Uani 1 1 d . . .
H10I H -0.0699 0.2911 0.0239 0.042 Uiso 1 1 d R . .
H10J H -0.1039 0.2263 0.0863 0.042 Uiso 1 1 d R . .
C104 C -0.0079(2) 0.2002(2) 0.04148(18) 0.0435(6) Uani 1 1 d . . .
H10K H -0.0713 0.1417 -0.0098 0.065 Uiso 1 1 d R . .
H10L H 0.0179 0.1752 0.0882 0.065 Uiso 1 1 d R . .
H10M H 0.0526 0.2402 0.0264 0.065 Uiso 1 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
O10 Zr1 O2 73.31(5) . .
O10 Zr1 O1 73.54(5) . .
O2 Zr1 O1 93.06(5) . .
O10 Zr1 O6 79.41(5) . .
O2 Zr1 O6 86.70(5) . .
O1 Zr1 O6 151.77(5) . .
O10 Zr1 O5 80.07(5) . .
O2 Zr1 O5 152.76(5) . .
O1 Zr1 O5 84.75(5) . .
O6 Zr1 O5 82.79(5) . .
O10 Zr1 C12 150.44(6) . .
O2 Zr1 C12 80.38(6) . .
O1 Zr1 C12 121.87(6) . .
O6 Zr1 C12 85.95(6) . .
O5 Zr1 C12 123.59(6) . .
O10 Zr1 C11 150.30(6) . .
O2 Zr1 C11 83.62(6) . .
O1 Zr1 C11 89.63(6) . .
O6 Zr1 C11 118.32(6) . .
O5 Zr1 C11 123.43(6) . .
C12 Zr1 C11 32.37(7) . .
O10 Zr1 C13 152.48(5) . .
O2 Zr1 C13 109.06(6) . .
O1 Zr1 C13 132.32(5) . .
O6 Zr1 C13 73.45(5) . .
O5 Zr1 C13 91.92(6) . .
C12 Zr1 C13 32.38(7) . .
C11 Zr1 C13 53.48(6) . .
O10 Zr1 C15 152.37(6) . .
O2 Zr1 C15 114.37(6) . .
O1 Zr1 C15 79.44(6) . .
O6 Zr1 C15 126.13(6) . .
O5 Zr1 C15 91.97(6) . .
C12 Zr1 C15 53.27(6) . .
C11 Zr1 C15 32.11(7) . .
C13 Zr1 C15 53.09(6) . .
O10 Zr1 C14 153.76(6) . .
O2 Zr1 C14 132.77(6) . .
O1 Zr1 C14 103.47(6) . .
O6 Zr1 C14 97.17(6) . .
O5 Zr1 C14 73.69(6) . .
C12 Zr1 C14 53.23(6) . .
C11 Zr1 C14 53.16(6) . .
C13 Zr1 C14 32.00(6) . .
C15 Zr1 C14 31.93(6) . .
O10 Zr1 Zr2 35.82(3) . .
O2 Zr1 Zr2 86.16(3) . .
O1 Zr1 Zr2 38.33(3) . .
O6 Zr1 Zr2 113.66(3) . .
O5 Zr1 Zr2 75.32(4) . .
C12 Zr1 Zr2 155.58(5) . .
C11 Zr1 Zr2 126.12(5) . .
C13 Zr1 Zr2 163.94(5) . .
C15 Zr1 Zr2 116.59(4) . .
C14 Zr1 Zr2 132.46(4) . .
O10 Zr1 Zr3 36.25(3) . .
O2 Zr1 Zr3 37.81(3) . .
O1 Zr1 Zr3 86.96(3) . .
O6 Zr1 Zr3 75.63(3) . .
O5 Zr1 Zr3 114.98(3) . .
C12 Zr1 Zr3 115.13(5) . .
C11 Zr1 Zr3 120.85(5) . .
C13 Zr1 Zr3 135.56(5) . .
C15 Zr1 Zr3 148.60(5) . .
C14 Zr1 Zr3 167.33(5) . .
Zr2 Zr1 Zr3 60.145(6) . .
O10 Zr2 O3 73.12(5) . .
O10 Zr2 O1 73.50(5) . .
O3 Zr2 O1 92.05(5) . .
O10 Zr2 O9 80.11(5) . .
O3 Zr2 O9 85.93(5) . .
O1 Zr2 O9 152.92(5) . .
O10 Zr2 O4 80.79(5) . .
O3 Zr2 O4 153.62(5) . .
O1 Zr2 O4 84.09(5) . .
O9 Zr2 O4 85.86(5) . .
O10 Zr2 C23 151.04(6) . .
O3 Zr2 C23 90.43(6) . .
O1 Zr2 C23 132.07(6) . .
O9 Zr2 C23 74.99(6) . .
O4 Zr2 C23 111.48(6) . .
O10 Zr2 C24 150.57(6) . .
O3 Zr2 C24 78.04(6) . .
O1 Zr2 C24 102.17(6) . .
O9 Zr2 C24 103.79(6) . .
O4 Zr2 C24 128.30(6) . .
C23 Zr2 C24 32.36(7) . .
O10 Zr2 C22 152.71(6) . .
O3 Zr2 C22 122.70(6) . .
O1 Zr2 C22 123.35(6) . .
O9 Zr2 C22 79.24(6) . .
O4 Zr2 C22 80.10(6) . .
C23 Zr2 C22 32.28(7) . .
C24 Zr2 C22 53.36(7) . .
O10 Zr2 C25 151.72(6) . .
O3 Zr2 C25 101.00(7) . .
O1 Zr2 C25 79.20(6) . .
O9 Zr2 C25 127.70(6) . .
O4 Zr2 C25 103.85(7) . .
C23 Zr2 C25 53.43(7) . .
C24 Zr2 C25 32.12(7) . .
C22 Zr2 C25 53.28(7) . .
O10 Zr2 C21 152.98(6) . .
O3 Zr2 C21 130.74(6) . .
O1 Zr2 C21 91.11(6) . .
O9 Zr2 C21 110.57(6) . .
O4 Zr2 C21 75.53(6) . .
C23 Zr2 C21 53.52(7) . .
C24 Zr2 C21 53.32(7) . .
C22 Zr2 C21 32.27(7) . .
C25 Zr2 C21 32.15(8) . .
O10 Zr2 Zr1 35.93(3) . .
O3 Zr2 Zr1 85.48(4) . .
O1 Zr2 Zr1 38.18(3) . .
O9 Zr2 Zr1 114.81(3) . .
O4 Zr2 Zr1 75.38(3) . .
C23 Zr2 Zr1 168.99(5) . .
C24 Zr2 Zr1 136.63(5) . .
C22 Zr2 Zr1 150.38(5) . .
C25 Zr2 Zr1 117.38(5) . .
C21 Zr2 Zr1 123.08(5) . .
O10 Zr2 Zr3 36.09(3) . .
O3 Zr2 Zr3 37.90(3) . .
O1 Zr2 Zr3 86.73(3) . .
O9 Zr2 Zr3 75.17(3) . .
O4 Zr2 Zr3 115.73(3) . .
C23 Zr2 Zr3 120.95(5) . .
C24 Zr2 Zr3 115.84(5) . .
C22 Zr2 Zr3 148.40(5) . .
C25 Zr2 Zr3 136.22(6) . .
C21 Zr2 Zr3 168.18(5) . .
Zr1 Zr2 Zr3 60.002(6) . .
O10 Zr3 O2 72.95(5) . .
O10 Zr3 O3 72.83(5) . .
O2 Zr3 O3 91.27(5) . .
O10 Zr3 O8 79.77(5) . .
O2 Zr3 O8 152.11(5) . .
O3 Zr3 O8 86.08(5) . .
O10 Zr3 O7 79.86(5) . .
O2 Zr3 O7 84.99(5) . .
O3 Zr3 O7 152.31(5) . .
O8 Zr3 O7 84.62(5) . .
O10 Zr3 C33 150.60(17) . .
O2 Zr3 C33 84.77(14) . .
O3 Zr3 C33 127.77(19) . .
O8 Zr3 C33 118.44(15) . .
O7 Zr3 C33 79.29(19) . .
O10 Zr3 C35A 151.14(18) . .
O2 Zr3 C35A 126.51(14) . .
O3 Zr3 C35A 122.00(18) . .
O8 Zr3 C35A 77.07(15) . .
O7 Zr3 C35A 81.04(19) . .
C33 Zr3 C35A 41.97(18) . .
O10 Zr3 C34 150.21(17) . .
O2 Zr3 C34 80.43(19) . .
O3 Zr3 C34 95.01(17) . .
O8 Zr3 C34 127.45(19) . .
O7 Zr3 C34 111.31(18) . .
C33 Zr3 C34 32.95(13) . .
C35A Zr3 C34 58.1(3) . .
O10 Zr3 C31A 150.08(17) . .
O2 Zr3 C31A 132.6(2) . .
O3 Zr3 C31A 89.23(16) . .
O8 Zr3 C31A 75.2(2) . .
O7 Zr3 C31A 113.34(17) . .
C33 Zr3 C31A 58.8(2) . .
C35A Zr3 C31A 32.90(12) . .
C34 Zr3 C31A 52.3(3) . .
O10 Zr3 C32 152.21(17) . .
O2 Zr3 C32 116.39(15) . .
O3 Zr3 C32 129.90(17) . .
O8 Zr3 C32 85.69(15) . .
O7 Zr3 C32 75.27(18) . .
C33 Zr3 C32 32.76(11) . .
C35A Zr3 C32 10.7(2) . .
C34 Zr3 C32 54.22(16) . .
C31A Zr3 C32 41.0(2) . .
O10 Zr3 C34A 152.72(17) . .
O2 Zr3 C34A 93.82(15) . .
O3 Zr3 C34A 132.48(18) . .
O8 Zr3 C34A 108.36(15) . .
O7 Zr3 C34A 75.20(18) . .
C33 Zr3 C34A 10.3(2) . .
C35A Zr3 C34A 32.69(10) . .
C34 Zr3 C34A 40.0(3) . .
C31A Zr3 C34A 54.15(15) . .
C32 Zr3 C34A 22.88(19) . .
O10 Zr3 C32A 150.95(18) . .
O2 Zr3 C32A 101.44(19) . .
O3 Zr3 C32A 78.93(18) . .
O8 Zr3 C32A 105.25(19) . .
O7 Zr3 C32A 128.72(18) . .
C33 Zr3 C32A 51.4(3) . .
C35A Zr3 C32A 54.13(18) . .
C34 Zr3 C32A 26.3(3) . .
C31A Zr3 C32A 32.64(16) . .
C32 Zr3 C32A 56.1(3) . .
C34A Zr3 C32A 53.75(18) . .
Zr1 O1 Zr2 103.49(5) . .
Zr1 O2 Zr3 104.48(5) . .
Zr3 O3 Zr2 104.12(5) . .
C1 O4 Zr2 131.04(12) . .
C1 O5 Zr1 130.43(12) . .
C2 O6 Zr1 130.11(12) . .
C2 O7 Zr3 130.69(11) . .
C3 O8 Zr3 130.81(11) . .
C3 O9 Zr2 130.72(11) . .
Zr2 O10 Zr1 108.25(5) . .
Zr2 O10 Zr3 108.20(5) . .
Zr1 O10 Zr3 107.77(5) . .
C93 O11 C91 113.71(18) . .
C97 O12 C95 113.65(14) . .
O13 O13 C99 85(10) 2_556 2_556
O13 O13 C99 62(10) 2_556 .
C99 O13 C99 147(10) 2_556 .
O13A O13A C99A 97(10) 2_556 2_556
O13A O13A C99A 49(10) 2_556 .
C99A O13A C99A 147(10) 2_556 .
C101 O14 C103 112.90(16) . .
O4 C1 O5 126.97(17) . .
O7 C2 O6 126.68(16) . .
O9 C3 O8 126.74(16) . .
C15 C11 C12 107.98(17) . .
C15 C11 Zr1 75.00(11) . .
C12 C11 Zr1 73.59(11) . .
C11 C12 C13 107.95(18) . .
C11 C12 Zr1 74.04(11) . .
C13 C12 Zr1 74.47(11) . .
C14 C13 C12 107.82(17) . .
C14 C13 Zr1 74.66(11) . .
C12 C13 Zr1 73.16(11) . .
C13 C14 C15 108.23(17) . .
C13 C14 Zr1 73.34(11) . .
C15 C14 Zr1 74.00(11) . .
C14 C15 C11 108.01(17) . .
C14 C15 Zr1 74.07(10) . .
C11 C15 Zr1 72.89(11) . .
C25 C21 C22 107.7(2) . .
C25 C21 Zr2 73.70(11) . .
C22 C21 Zr2 73.63(11) . .
C23 C22 C21 108.20(19) . .
C23 C22 Zr2 73.67(11) . .
C21 C22 Zr2 74.11(11) . .
C22 C23 C24 107.64(19) . .
C22 C23 Zr2 74.05(11) . .
C24 C23 Zr2 73.87(11) . .
C25 C24 C23 108.1(2) . .
C25 C24 Zr2 74.09(11) . .
C23 C24 Zr2 73.76(11) . .
C24 C25 C21 108.35(19) . .
C24 C25 Zr2 73.79(11) . .
C21 C25 Zr2 74.15(11) . .
C35 C31 C32 108.0 . .
C35 C31 Zr3 73.2(4) . .
C32 C31 Zr3 72.7(4) . .
C31 C32 C33 108.0 . .
C31 C32 Zr3 74.9(4) . .
C33 C32 Zr3 72.3(4) . .
C34 C33 C32 108.0 . .
C34 C33 Zr3 73.8(4) . .
C32 C33 Zr3 75.0(4) . .
C33 C34 C35 108.0 . .
C33 C34 Zr3 73.2(4) . .
C35 C34 Zr3 75.2(4) . .
C31 C35 C34 108.0 . .
C31 C35 Zr3 74.5(4) . .
C34 C35 Zr3 72.2(4) . .
C32A C31A C35A 108.0 . .
C32A C31A Zr3 75.0(4) . .
C35A C31A Zr3 73.4(4) . .
C31A C32A C33A 108.0 . .
C31A C32A Zr3 72.3(4) . .
C33A C32A Zr3 74.6(4) . .
C32A C33A C34A 108.0 . .
C32A C33A Zr3 73.1(4) . .
C34A C33A Zr3 72.9(4) . .
C35A C34A C33A 108.0 . .
C35A C34A Zr3 72.4(4) . .
C33A C34A Zr3 74.7(4) . .
C34A C35A C31A 108.0 . .
C34A C35A Zr3 74.9(4) . .
C31A C35A Zr3 73.7(4) . .
C50 B1 C80 113.50(15) . .
C50 B1 C60 113.44(15) . .
C80 B1 C60 102.04(14) . .
C50 B1 C70 102.30(14) . .
C80 B1 C70 112.41(15) . .
C60 B1 C70 113.60(15) . .
C55 C50 C51 113.07(17) . .
C55 C50 B1 128.08(16) . .
C51 C50 B1 118.59(16) . .
F51 C51 C52 115.79(16) . .
F51 C51 C50 119.09(16) . .
C52 C51 C50 125.12(18) . .
F52 C52 C53 120.47(17) . .
F52 C52 C51 120.46(18) . .
C53 C52 C51 119.06(18) . .
F53 C53 C54 120.81(18) . .
F53 C53 C52 120.42(18) . .
C54 C53 C52 118.77(18) . .
F54 C54 C53 119.19(18) . .
F54 C54 C55 120.66(18) . .
C53 C54 C55 120.11(18) . .
F55 C55 C54 115.30(17) . .
F55 C55 C50 120.85(17) . .
C54 C55 C50 123.84(17) . .
C61 C60 C65 113.13(17) . .
C61 C60 B1 127.63(17) . .
C65 C60 B1 118.80(16) . .
F61 C61 C60 120.90(16) . .
F61 C61 C62 114.92(17) . .
C60 C61 C62 124.17(18) . .
F62 C62 C63 119.92(18) . .
F62 C62 C61 120.35(19) . .
C63 C62 C61 119.73(19) . .
F63 C63 C62 121.0(2) . .
F63 C63 C64 119.8(2) . .
C62 C63 C64 119.15(18) . .
F64 C64 C63 119.86(18) . .
F64 C64 C65 120.80(19) . .
C63 C64 C65 119.33(19) . .
F65 C65 C64 116.13(18) . .
F65 C65 C60 119.39(16) . .
C64 C65 C60 124.48(19) . .
C75 C70 C71 113.30(17) . .
C75 C70 B1 127.35(17) . .
C71 C70 B1 119.22(16) . .
F71 C71 C72 115.98(18) . .
F71 C71 C70 119.18(17) . .
C72 C71 C70 124.84(19) . .
F72 C72 C73 119.99(18) . .
F72 C72 C71 120.9(2) . .
C73 C72 C71 119.1(2) . .
F73 C73 C74 120.7(2) . .
F73 C73 C72 120.5(2) . .
C74 C73 C72 118.73(18) . .
F74 C74 C73 119.82(19) . .
F74 C74 C75 119.8(2) . .
C73 C74 C75 120.38(19) . .
F75 C75 C70 121.89(17) . .
F75 C75 C74 114.58(18) . .
C70 C75 C74 123.5(2) . .
C85 C80 C81 112.99(18) . .
C85 C80 B1 119.36(16) . .
C81 C80 B1 127.58(17) . .
F81 C81 C82 115.05(17) . .
F81 C81 C80 121.17(17) . .
C82 C81 C80 123.76(18) . .
F82 C82 C83 119.61(19) . .
F82 C82 C81 120.39(19) . .
C83 C82 C81 120.00(19) . .
F83 C83 C82 120.8(2) . .
F83 C83 C84 120.4(2) . .
C82 C83 C84 118.8(2) . .
F84 C84 C85 121.1(2) . .
F84 C84 C83 119.5(2) . .
C85 C84 C83 119.4(2) . .
F85 C85 C84 116.15(18) . .
F85 C85 C80 118.84(17) . .
C84 C85 C80 125.00(19) . .
O11 C91 C92 113.9(2) . .
O11 C91 C92A 110.4(4) . .
C92 C91 C92A 56.0(5) . .
O11 C93 C94 108.98(17) . .
O12 C95 C96 112.76(16) . .
O12 C97 C98 108.47(16) . .
O13 C99 O13 33(10) 2_556 .
O13 C99 C100 137(10) 2_556 .
O13 C99 C100 105(10) . .
O13A C99A O13A 33(10) 2_556 .
O13A C99A C10A 141(10) 2_556 .
O13A C99A C10A 108(10) . .
O14 C101 C102 110.42(17) . .
O14 C103 C104 109.43(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 O10 2.0745(12) .
Zr1 O2 2.1243(12) .
Zr1 O1 2.1345(12) .
Zr1 O6 2.1980(12) .
Zr1 O5 2.2048(13) .
Zr1 C12 2.5232(19) .
Zr1 C11 2.5290(18) .
Zr1 C13 2.5399(19) .
Zr1 C15 2.5559(18) .
Zr1 C14 2.5569(18) .
Zr1 Zr2 3.3576(3) .
Zr1 Zr3 3.3626(3) .
Zr2 O10 2.0690(12) .
Zr2 O3 2.1370(13) .
Zr2 O1 2.1414(12) .
Zr2 O9 2.1842(12) .
Zr2 O4 2.1888(13) .
Zr2 C23 2.5278(19) .
Zr2 C24 2.5293(19) .
Zr2 C22 2.5327(19) .
Zr2 C25 2.5331(19) .
Zr2 C21 2.5388(19) .
Zr2 Zr3 3.3675(3) .
Zr3 O10 2.0880(12) .
Zr3 O2 2.1290(12) .
Zr3 O3 2.1329(12) .
Zr3 O8 2.1851(13) .
Zr3 O7 2.2036(13) .
Zr3 C33 2.499(9) .
Zr3 C35A 2.506(9) .
Zr3 C34 2.507(12) .
Zr3 C31A 2.509(12) .
Zr3 C32 2.534(9) .
Zr3 C34A 2.539(8) .
Zr3 C32A 2.543(14) .
O4 C1 1.254(2) .
O5 C1 1.257(2) .
O6 C2 1.259(2) .
O7 C2 1.252(2) .
O8 C3 1.257(2) .
O9 C3 1.255(2) .
O11 C93 1.409(3) .
O11 C91 1.444(3) .
O12 C97 1.435(2) .
O12 C95 1.435(2) .
O13 O13 0.8(7) 2_556
O13 C99 1.3(4) 2_556
O13 C99 1.5(3) .
O13A O13A 0.8(7) 2_556
O13A C99A 1.1(4) 2_556
O13A C99A 1.4(4) .
O14 C101 1.417(3) .
O14 C103 1.426(3) .
C11 C15 1.407(3) .
C11 C12 1.408(3) .
C12 C13 1.412(3) .
C13 C14 1.405(3) .
C14 C15 1.406(3) .
C21 C25 1.404(3) .
C21 C22 1.409(3) .
C22 C23 1.407(3) .
C23 C24 1.409(3) .
C24 C25 1.400(3) .
C31 C35 1.4200 .
C31 C32 1.4200 .
C32 C33 1.4200 .
C33 C34 1.4200 .
C34 C35 1.4200 .
C31A C32A 1.4200 .
C31A C35A 1.4200 .
C32A C33A 1.4200 .
C33A C34A 1.4200 .
C34A C35A 1.4200 .
B1 C50 1.649(3) .
B1 C80 1.652(3) .
B1 C60 1.654(3) .
B1 C70 1.664(3) .
C50 C55 1.387(3) .
C50 C51 1.388(2) .
F51 C51 1.356(2) .
C51 C52 1.376(3) .
F52 C52 1.346(2) .
C52 C53 1.375(3) .
F53 C53 1.342(2) .
C53 C54 1.372(3) .
F54 C54 1.341(2) .
C54 C55 1.383(3) .
F55 C55 1.350(2) .
C60 C61 1.384(3) .
C60 C65 1.396(3) .
C61 F61 1.352(2) .
C61 C62 1.389(3) .
F62 C62 1.348(2) .
C62 C63 1.367(3) .
F63 C63 1.348(2) .
C63 C64 1.373(3) .
F64 C64 1.348(2) .
C64 C65 1.381(3) .
F65 C65 1.349(2) .
C70 C75 1.387(3) .
C70 C71 1.388(3) .
F71 C71 1.351(2) .
C71 C72 1.383(3) .
F72 C72 1.342(2) .
C72 C73 1.378(3) .
F73 C73 1.345(2) .
C73 C74 1.365(3) .
F74 C74 1.349(2) .
C74 C75 1.390(3) .
F75 C75 1.349(2) .
C80 C85 1.389(3) .
C80 C81 1.390(3) .
F81 C81 1.349(2) .
C81 C82 1.385(3) .
F82 C82 1.344(2) .
C82 C83 1.370(3) .
F83 C83 1.346(3) .
C83 C84 1.375(3) .
F84 C84 1.348(2) .
C84 C85 1.371(3) .
F85 C85 1.358(2) .
C91 C92 1.459(4) .
C91 C92A 1.484(13) .
C93 C94 1.499(3) .
C95 C96 1.512(3) .
C97 C98 1.503(3) .
C99 O13 1.3(4) 2_556
C99 C100 1.528(8) .
C99A O13A 1.1(4) 2_556
C99A C10A 1.504(8) .
C101 C102 1.496(3) .
C103 C104 1.494(4) .
