#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:10:14 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178551 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/58/4065898.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_4065898
loop_
_publ_author_name
'Liu, Fu-Chen'
'Chu, Yong-Jui'
'Yang, Chien-Chan'
'Lee, Gene-Hsian'
'Peng, Shie-Ming'
_publ_section_title
;
 Syntheses and Structures of Zirconium Tetranuclear Polyhydrides
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              2685
_journal_paper_doi               10.1021/om1001843
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C40 H90 B6 Zr4'
_chemical_formula_weight         1000.86
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_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                 102.662(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.4209(11)
_cell_length_b                   9.4093(6)
_cell_length_c                   16.7948(11)
_cell_measurement_reflns_used    1845
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.20
_cell_measurement_theta_min      2.50
_cell_volume                     2531.8(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       'omega scans'
_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  0.0593
_diffrn_reflns_av_sigmaI/netI    0.0656
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15681
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.824
_exptl_absorpt_correction_T_max  0.9445
_exptl_absorpt_correction_T_min  0.8204
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.533
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         5825
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0551
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0580P)²+1.9977P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1386
_reflns_number_gt                4340
_reflns_number_total             5825
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om1001843_si_001.cif
_cod_data_source_block           ic12470
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2/n
_cod_database_code               4065898
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zr1 Zr 0.27090(3) 0.76780(4) 0.07583(3) 0.02267(13) Uani 1 1 d .
Zr2 Zr 0.42708(3) 0.75443(4) 0.22128(3) 0.02260(13) Uani 1 1 d .
H1 H 0.336(3) 0.872(5) 0.172(3) 0.033(13) Uiso 1 1 d .
H2 H 0.393(3) 0.754(4) 0.100(3) 0.037(14) Uiso 1 1 d .
H3 H 0.325(3) 0.670(6) 0.165(3) 0.051(16) Uiso 1 1 d .
B1 B 0.1526(4) 0.7746(7) 0.1579(4) 0.0322(12) Uani 1 1 d .
H1A H 0.207(3) 0.845(5) 0.164(3) 0.039 Uiso 1 1 d .
H1B H 0.151(3) 0.709(5) 0.100(3) 0.039 Uiso 1 1 d .
H1C H 0.162(3) 0.689(5) 0.215(3) 0.039 Uiso 1 1 d .
H1D H 0.096(3) 0.835(5) 0.158(3) 0.039 Uiso 1 1 d .
B2 B 0.2537(5) 0.5216(8) 0.0143(5) 0.0481(17) Uani 1 1 d .
H2A H 0.311(4) 0.613(6) 0.017(3) 0.058 Uiso 1 1 d .
H2B H 0.204(4) 0.593(6) 0.009(3) 0.058 Uiso 1 1 d .
H2C H 0.243(3) 0.464(6) -0.051(4) 0.058 Uiso 1 1 d .
H2D H 0.267(4) 0.469(6) 0.060(4) 0.058 Uiso 1 1 d .
B3 B 0.5047(5) 0.9906(8) 0.2271(5) 0.0493(18) Uani 1 1 d .
H3A H 0.492(3) 0.901(6) 0.166(3) 0.059 Uiso 1 1 d .
H3B H 0.501(4) 0.934(6) 0.274(4) 0.059 Uiso 1 1 d .
H3C H 0.564(4) 1.026(6) 0.239(4) 0.059 Uiso 1 1 d .
H3D H 0.474(4) 1.091(6) 0.205(4) 0.059 Uiso 1 1 d .
C1 C 0.2221(4) 0.8343(6) -0.0738(3) 0.0479(15) Uani 1 1 d .
C2 C 0.1673(3) 0.9000(6) -0.0328(3) 0.0405(13) Uani 1 1 d .
C3 C 0.2108(4) 1.0005(6) 0.0213(3) 0.0442(14) Uani 1 1 d .
C4 C 0.2932(4) 0.9990(6) 0.0127(4) 0.0458(15) Uani 1 1 d .
C5 C 0.3013(4) 0.8935(7) -0.0434(4) 0.0559(18) Uani 1 1 d .
C6 C 0.1982(7) 0.7333(8) -0.1446(4) 0.101(3) Uani 1 1 d .
H6A H 0.1543 0.6692 -0.1352 0.122 Uiso 1 1 calc R
H6B H 0.2471 0.6776 -0.1500 0.122 Uiso 1 1 calc R
H6C H 0.1777 0.7875 -0.1949 0.122 Uiso 1 1 calc R
C7 C 0.0738(4) 0.8735(8) -0.0509(4) 0.072(2) Uani 1 1 d .
H7A H 0.0469 0.9271 -0.0997 0.086 Uiso 1 1 calc R
H7B H 0.0512 0.9045 -0.0044 0.086 Uiso 1 1 calc R
H7C H 0.0629 0.7718 -0.0605 0.086 Uiso 1 1 calc R
C8 C 0.1753(5) 1.1077(7) 0.0720(4) 0.071(2) Uani 1 1 d .
H8A H 0.2170 1.1291 0.1219 0.085 Uiso 1 1 calc R
H8B H 0.1252 1.0682 0.0864 0.085 Uiso 1 1 calc R
H8C H 0.1606 1.1952 0.0404 0.085 Uiso 1 1 calc R
C9 C 0.3588(5) 1.1076(7) 0.0499(5) 0.086(3) Uani 1 1 d .
H9A H 0.4145 1.0669 0.0538 0.103 Uiso 1 1 calc R
H9B H 0.3519 1.1332 0.1046 0.103 Uiso 1 1 calc R
H9C H 0.3526 1.1926 0.0155 0.103 Uiso 1 1 calc R
C10 C 0.3788(5) 0.8626(10) -0.0752(5) 0.112(4) Uani 1 1 d .
H10A H 0.3810 0.9270 -0.1206 0.135 Uiso 1 1 calc R
H10B H 0.3773 0.7640 -0.0943 0.135 Uiso 1 1 calc R
H10C H 0.4284 0.8769 -0.0314 0.135 Uiso 1 1 calc R
C11 C 0.4664(3) 0.5066(5) 0.2636(4) 0.0408(13) Uani 1 1 d .
C12 C 0.5191(3) 0.5932(6) 0.3229(3) 0.0392(13) Uani 1 1 d .
C13 C 0.5736(3) 0.6679(6) 0.2848(3) 0.0372(12) Uani 1 1 d .
C14 C 0.5547(3) 0.6280(6) 0.2015(3) 0.0385(13) Uani 1 1 d .
C15 C 0.4905(3) 0.5273(6) 0.1886(3) 0.0396(13) Uani 1 1 d .
C16 C 0.4031(4) 0.3986(6) 0.2790(5) 0.071(2) Uani 1 1 d .
H16A H 0.3561 0.3948 0.2317 0.085 Uiso 1 1 calc R
H16B H 0.3828 0.4264 0.3275 0.085 Uiso 1 1 calc R
H16C H 0.4294 0.3048 0.2879 0.085 Uiso 1 1 calc R
C17 C 0.5235(4) 0.5910(8) 0.4134(3) 0.071(2) Uani 1 1 d .
H17A H 0.5681 0.5263 0.4399 0.085 Uiso 1 1 calc R
H17B H 0.4701 0.5583 0.4235 0.085 Uiso 1 1 calc R
H17C H 0.5354 0.6870 0.4356 0.085 Uiso 1 1 calc R
C18 C 0.6465(4) 0.7566(7) 0.3265(5) 0.068(2) Uani 1 1 d .
H18A H 0.6305 0.8135 0.3695 0.081 Uiso 1 1 calc R
H18B H 0.6633 0.8198 0.2866 0.081 Uiso 1 1 calc R
H18C H 0.6932 0.6943 0.3506 0.081 Uiso 1 1 calc R
C19 C 0.6029(4) 0.6727(8) 0.1389(4) 0.0650(19) Uani 1 1 d .
H19A H 0.6436 0.5990 0.1340 0.078 Uiso 1 1 calc R
H19B H 0.6322 0.7621 0.1561 0.078 Uiso 1 1 calc R
H19C H 0.5643 0.6863 0.0860 0.078 Uiso 1 1 calc R
C20 C 0.4612(4) 0.4420(7) 0.1119(4) 0.068(2) Uani 1 1 d .
H20A H 0.4972 0.3587 0.1130 0.082 Uiso 1 1 calc R
H20B H 0.4637 0.5008 0.0644 0.082 Uiso 1 1 calc R
H20C H 0.4036 0.4108 0.1085 0.082 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'
B B 0.0013 0.0007 '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_3
H3 Zr1 H2A 83(2) .
H3 Zr1 H2 60(2) .
H2A Zr1 H2 67(2) .
H3 Zr1 H1 60(2) .
H2A Zr1 H1 127(2) .
H2 Zr1 H1 61.5(19) .
H3 Zr1 H1A 80(2) .
H2A Zr1 H1A 152(2) .
H2 Zr1 H1A 121(2) .
H1 Zr1 H1A 61.4(19) .
H3 Zr1 H2B 98(2) .
H2A Zr1 H2B 50(2) .
H2 Zr1 H2B 116(2) .
H1 Zr1 H2B 157(2) .
H1A Zr1 H2B 110(2) .
H3 Zr1 H1B 91(2) .
H2A Zr1 H1B 109(2) .
H2 Zr1 H1B 150.9(19) .
H1 Zr1 H1B 108.6(19) .
H1A Zr1 H1B 49.3(18) .
H2B Zr1 H1B 61(2) .
H3 Zr1 C5 139.5(17) .
H2A Zr1 C5 78.1(16) .
H2 Zr1 C5 79.7(15) .
H1 Zr1 C5 105.0(13) .
H1A Zr1 C5 128.5(13) .
H2B Zr1 C5 96.7(15) .
H1B Zr1 C5 128.8(13) .
H3 Zr1 C4 134.8(17) .
H2A Zr1 C4 109.7(16) .
H2 Zr1 C4 84.7(13) .
H1 Zr1 C4 79.3(13) .
H1A Zr1 C4 98.1(13) .
H2B Zr1 C4 123.7(15) .
H1B Zr1 C4 121.9(13) .
C5 Zr1 C4 32.7(2) .
H3 Zr1 C3 146.3(17) .
H2A Zr1 C3 128.1(16) .
H2 Zr1 C3 116.0(12) .
H1 Zr1 C3 88.0(13) .
H1A Zr1 C3 74.9(13) .
H2B Zr1 C3 111.3(16) .
H1B Zr1 C3 89.4(13) .
C5 Zr1 C3 54.24(19) .
C4 Zr1 C3 32.49(19) .
H3 Zr1 B2 82.1(17) .
H2A Zr1 B2 29.5(17) .
H2 Zr1 B2 92.5(12) .
H1 Zr1 B2 140.9(13) .
H1A Zr1 B2 124.7(14) .
H2B Zr1 B2 24.3(16) .
H1B Zr1 B2 79.5(13) .
C5 Zr1 B2 97.6(3) .
C4 Zr1 B2 130.0(3) .
C3 Zr1 B2 131.0(2) .
H3 Zr1 C2 167.0(17) .
H2A Zr1 C2 104.2(16) .
H2 Zr1 C2 132.7(14) .
H1 Zr1 C2 120.0(13) .
H1A Zr1 C2 88.7(13) .
H2B Zr1 C2 79.3(16) .
H1B Zr1 C2 76.4(13) .
C5 Zr1 C2 53.41(19) .
C4 Zr1 C2 53.14(18) .
C3 Zr1 C2 32.23(18) .
B2 Zr1 C2 99.1(2) .
H1 Zr2 H3 60(2) .
H1 Zr2 H2 62.7(19) .
H3 Zr2 H2 58(2) .
H1 Zr2 H3A 81(2) .
H3 Zr2 H3A 122(2) .
H2 Zr2 H3A 66(2) .
H1 Zr2 H3B 92(2) .
H3 Zr2 H3B 152(2) .
H2 Zr2 H3B 115(2) .
H3A Zr2 H3B 51(2) .
H1 Zr2 C11 143.2(14) .
H3 Zr2 C11 84.1(16) .
H2 Zr2 C11 106.8(12) .
H3A Zr2 C11 128.8(15) .
H3B Zr2 C11 122.2(16) .
H1 Zr2 C15 137.1(14) .
H3 Zr2 C15 84.1(16) .
H2 Zr2 C15 79.0(13) .
H3A Zr2 C15 101.1(15) .
H3B Zr2 C15 122.6(16) .
C11 Zr2 C15 33.03(18) .
H1 Zr2 C14 145.8(14) .
H3 Zr2 C14 114.0(16) .
H2 Zr2 C14 85.2(14) .
H3A Zr2 C14 74.5(15) .
H3B Zr2 C14 90.9(16) .
C11 Zr2 C14 54.31(17) .
C15 Zr2 C14 32.58(17) .
H1 Zr2 C12 160.3(14) .
H3 Zr2 C12 114.7(16) .
H2 Zr2 C12 133.1(13) .
H3A Zr2 C12 114.5(15) .
H3B Zr2 C12 89.7(16) .
C11 Zr2 C12 33.06(18) .
C15 Zr2 C12 54.26(18) .
C14 Zr2 C12 53.67(16) .
H1 Zr2 C13 162.4(14) .
H3 Zr2 C13 136.3(16) .
H2 Zr2 C13 117.1(15) .
H3A Zr2 C13 82.7(15) .
H3B Zr2 C13 71.5(16) .
C11 Zr2 C13 54.29(18) .
C15 Zr2 C13 54.18(18) .
C14 Zr2 C13 32.64(16) .
C12 Zr2 C13 32.06(17) .
H1 Zr2 B3 81.5(14) .
H3 Zr2 B3 139.2(16) .
H2 Zr2 B3 93.7(13) .
H3A Zr2 B3 30.8(15) .
H3B Zr2 B3 21.6(16) .
C11 Zr2 B3 135.3(2) .
C15 Zr2 B3 121.7(2) .
C14 Zr2 B3 89.6(2) .
C12 Zr2 B3 106.1(2) .
C13 Zr2 B3 81.0(2) .
H1 Zr2 B1 79.3(14) 2
H3 Zr2 B1 83.4(16) 2
H2 Zr2 B1 135.2(15) 2
H3A Zr2 B1 132.9(15) 2
H3B Zr2 B1 87.5(16) 2
C11 Zr2 B1 89.38(19) 2
C15 Zr2 B1 122.02(19) 2
C14 Zr2 B1 134.91(18) 2
C12 Zr2 B1 81.25(17) 2
C13 Zr2 B1 106.38(18) 2
B3 Zr2 B1 103.6(2) 2
H1D B1 H1A 111(4) .
H1D B1 H1B 115(4) .
H1A B1 H1B 106(4) .
H1D B1 H1C 108(4) .
H1A B1 H1C 111(3) .
H1B B1 H1C 106(3) .
H1D B1 Zr1 138(3) .
H1A B1 Zr1 52(3) .
H1B B1 Zr1 55(2) .
H1C B1 Zr1 114(2) .
H1D B1 Zr2 58(3) 2
H1A B1 Zr2 120(3) 2
H1B B1 Zr2 133(3) 2
H1C B1 Zr2 50(2) 2
Zr1 B1 Zr2 161.6(3) 2
H2D B2 H2B 118(5) .
H2D B2 H2C 120(5) .
H2B B2 H2C 105(4) .
H2D B2 H2A 108(5) .
H2B B2 H2A 97(4) .
H2C B2 H2A 107(4) .
H2D B2 Zr1 100(4) .
H2B B2 Zr1 58(3) .
H2C B2 Zr1 140(3) .
H2A B2 Zr1 49(2) .
H3B B3 H3C 105(5) .
H3B B3 H3D 130(5) .
H3C B3 H3D 98(4) .
H3B B3 H3A 105(4) .
H3C B3 H3A 111(4) .
H3D B3 H3A 108(4) .
H3B B3 Zr2 55(4) .
H3C B3 Zr2 138(3) .
H3D B3 Zr2 123(3) .
H3A B3 Zr2 54(2) .
C2 C1 C5 107.0(5) .
C2 C1 C6 125.9(7) .
C5 C1 C6 126.7(7) .
C2 C1 Zr1 73.7(3) .
C5 C1 Zr1 70.8(3) .
C6 C1 Zr1 126.7(4) .
C1 C2 C3 109.2(5) .
C1 C2 C7 124.2(6) .
C3 C2 C7 126.4(6) .
C1 C2 Zr1 74.5(3) .
C3 C2 Zr1 72.3(3) .
C7 C2 Zr1 123.7(4) .
C4 C3 C2 107.2(5) .
C4 C3 C8 124.6(6) .
C2 C3 C8 127.7(6) .
C4 C3 Zr1 73.4(3) .
C2 C3 Zr1 75.4(3) .
C8 C3 Zr1 123.3(4) .
C3 C4 C5 108.5(5) .
C3 C4 C9 124.7(7) .
C5 C4 C9 126.3(6) .
C3 C4 Zr1 74.2(3) .
C5 C4 Zr1 73.1(3) .
C9 C4 Zr1 124.9(4) .
C4 C5 C1 108.0(5) .
C4 C5 C10 126.0(7) .
C1 C5 C10 125.4(7) .
C4 C5 Zr1 74.2(3) .
C1 C5 Zr1 76.6(3) .
C10 C5 Zr1 122.0(4) .
C15 C11 C12 107.4(5) .
C15 C11 C16 125.5(6) .
C12 C11 C16 126.7(6) .
C15 C11 Zr2 73.8(3) .
C12 C11 Zr2 75.1(3) .
C16 C11 Zr2 122.2(4) .
C13 C12 C11 108.6(5) .
C13 C12 C17 125.1(6) .
C11 C12 C17 125.9(6) .
C13 C12 Zr2 74.7(3) .
C11 C12 Zr2 71.9(3) .
C17 C12 Zr2 125.5(4) .
C12 C13 C14 107.2(5) .
C12 C13 C18 126.2(6) .
C14 C13 C18 126.1(5) .
C12 C13 Zr2 73.2(3) .
C14 C13 Zr2 71.8(3) .
C18 C13 Zr2 127.1(4) .
C15 C14 C13 109.1(5) .
C15 C14 C19 125.1(5) .
C13 C14 C19 125.4(5) .
C15 C14 Zr2 73.5(3) .
C13 C14 Zr2 75.5(3) .
C19 C14 Zr2 123.0(4) .
C14 C15 C11 107.8(5) .
C14 C15 C20 125.6(6) .
C11 C15 C20 126.1(6) .
C14 C15 Zr2 73.9(3) .
C11 C15 Zr2 73.2(3) .
C20 C15 Zr2 125.2(4) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 H3 1.81(5) .
Zr1 H2A 1.95(5) .
Zr1 H2 1.97(5) .
Zr1 H1 1.99(4) .
Zr1 H1A 2.12(5) .
Zr1 H2B 2.16(6) .
Zr1 H1B 2.17(5) .
Zr1 C5 2.468(5) .
Zr1 C4 2.482(5) .
Zr1 C3 2.492(5) .
Zr1 B2 2.528(7) .
Zr1 C2 2.532(5) .
Zr2 H1 1.90(4) .
Zr2 H3 1.91(5) .
Zr2 H2 1.99(5) .
Zr2 H3A 2.08(5) .
Zr2 H3B 2.15(6) .
Zr2 C11 2.482(5) .
Zr2 C15 2.490(5) .
Zr2 C14 2.495(5) .
Zr2 C12 2.523(5) .
Zr2 C13 2.542(5) .
Zr2 B3 2.553(7) .
Zr2 B1 2.651(6) 2
B1 H1D 1.08(5) .
B1 H1A 1.09(5) .
B1 H1B 1.15(5) .
B1 H1C 1.23(5) .
B1 Zr2 2.651(6) 2
B2 H2D 0.90(6) .
B2 H2B 1.05(6) .
B2 H2C 1.21(6) .
B2 H2A 1.27(6) .
B3 H3B 0.96(6) .
B3 H3C 1.01(6) .
B3 H3D 1.09(6) .
B3 H3A 1.31(6) .
C1 C2 1.392(8) .
C1 C5 1.404(9) .
C1 C6 1.506(9) .
C2 C3 1.395(8) .
C2 C7 1.518(8) .
C3 C4 1.392(8) .
C3 C8 1.517(8) .
C4 C5 1.395(9) .
C4 C9 1.517(8) .
C5 C10 1.513(8) .
C11 C15 1.413(8) .
C11 C12 1.424(8) .
C11 C16 1.516(8) .
C12 C13 1.399(7) .
C12 C17 1.505(7) .
C13 C14 1.416(7) .
C13 C18 1.500(8) .
C14 C15 1.398(7) .
C14 C19 1.508(7) .
C15 C20 1.504(8) .
