#------------------------------------------------------------------------------ #$Date: 2018-01-12 04:17:34 +0200 (Fri, 12 Jan 2018) $ #$Revision: 205102 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/54/86/1548662.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_1548662 loop_ _publ_author_name 'De, Anangsha' 'Zhang, Qian-Fan' 'Mondal, Bijan' 'Cheung, Ling Fung' 'Kar, Sourav' 'Saha, Koushik' 'Varghese, Babu' 'Wang, Lai-Sheng' 'Ghosh, Sundargopal' _publ_section_title ; [(Cp2M)2B9H11] (M = Zr or Hf): early transition metal ‘guarded’ heptaborane with strong covalent and electrostatic bonding ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/C7SC05014C _journal_year 2018 _chemical_formula_sum 'C20 H24 B5 Hf2' _chemical_formula_weight 675.42 _space_group_crystal_system monoclinic _space_group_IT_number 7 _space_group_name_Hall 'P -2yc' _space_group_name_H-M_alt 'P 1 c 1' _symmetry_space_group_name_Hall 'P -2yc' _symmetry_space_group_name_H-M 'P 1 c 1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2017-10-12 deposited with the CCDC. 2018-01-11 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 100.720(2) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 9.3061(8) _cell_length_b 7.8838(7) _cell_length_c 14.9171(12) _cell_measurement_reflns_used 9015 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 30.0 _cell_measurement_theta_min 2.2 _cell_volume 1075.33(16) _computing_cell_refinement 'APEX2/SAINT (Bruker, 2004)' _computing_data_collection 'APEX2 (Bruker, 2004)' _computing_data_reduction 'SAINT/XPREP (Bruker, 2004)' _computing_molecular_graphics 'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)' _computing_publication_material 'SHELXL-2014 (Sheldrick, 2014)' _computing_structure_refinement 'SHELXL-2014 (Sheldrick, 2014)' _computing_structure_solution 'SIR92 (Altornare et al., 1993)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'Bruker axs kappa apex2 CCD Diffractometer' _diffrn_measurement_method '\w and \f scan' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_unetI/netI 0.0731 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 18545 _diffrn_reflns_point_group_measured_fraction_full 0.993 _diffrn_reflns_point_group_measured_fraction_max 0.985 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.000 _diffrn_reflns_theta_min 2.227 _diffrn_source 'Sealed tube' _exptl_absorpt_coefficient_mu 9.649 _exptl_absorpt_correction_T_max 0.74 _exptl_absorpt_correction_T_min 0.51 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Bruker, 1999)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 2.086 _exptl_crystal_description BLOCK _exptl_crystal_F_000 626 _exptl_crystal_size_max 0.080 _exptl_crystal_size_mid 0.050 _exptl_crystal_size_min 0.050 _refine_diff_density_max 1.381 _refine_diff_density_min -1.062 _refine_diff_density_rms 0.198 _refine_ls_abs_structure_details ; Flack x determined using 1961 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack -0.003(14) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.022 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 259 _refine_ls_number_reflns 18545 _refine_ls_number_restraints 128 _refine_ls_restrained_S_all 1.021 _refine_ls_R_factor_all 0.0497 _refine_ls_R_factor_gt 0.0396 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0407P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0911 _refine_ls_wR_factor_ref 0.0968 _reflns_Friedel_coverage 0.967 _reflns_Friedel_fraction_full 0.986 _reflns_Friedel_fraction_max 0.971 _reflns_number_gt 16245 _reflns_number_total 18545 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c7sc05014c2.cif _cod_data_source_block HF1 _cod_database_code 1548662 _shelx_shelxl_version_number 2014/7 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.512 _shelx_estimated_absorpt_t_max 0.644 _shelx_res_file ; HF1.res created by SHELXL-2014/7 TITL HF1 in Pc CELL 0.71073 9.3061 7.8838 14.9171 90.000 100.720 90.000 ZERR 1.00 0.0008 0.0007 0.0012 0.000 0.002 0.000 LATT -1 SYMM X, - Y, 1/2 + Z SFAC C H B HF UNIT 40 48 10 4 MERG 0 OMIT -3.00 56.00 OMIT 0 2 -5 DFIX 1.15 0.02 B5 H5A B5 H5B B4 H4A B4 H4B EADP H5A H5B EADP H4A H4B DFIX 1.66 0.02 H5A H5B H4A H4B ISOR 0.015 C1 > C20 FMAP 2 PLAN 20 SIZE 0.05 0.05 0.08 ACTA BOND $H CONF L.S. 11 WGHT 0.040700 BASF 0.11236 FVAR 0.10469 C1 1 -0.300017 -0.326695 -0.069909 11.00000 0.05615 0.02903 = 0.02704 0.00718 -0.01188 -0.00553 AFIX 43 H1 2 -0.379344 -0.395792 -0.092856 11.00000 -1.20000 AFIX 0 C2 1 -0.301947 -0.197605 -0.003254 11.00000 0.03828 0.05540 = 0.03306 0.00745 0.00551 -0.00784 AFIX 43 H2 2 -0.379938 -0.165548 0.023950 11.00000 -1.20000 AFIX 0 C3 1 -0.160230 -0.129622 0.012235 11.00000 0.06277 0.03045 = 0.03522 0.01806 0.00014 -0.00707 AFIX 43 H3 2 -0.125926 -0.042642 0.052705 11.00000 -1.20000 AFIX 0 C4 1 -0.080311 -0.214670 -0.043274 11.00000 0.02452 0.03530 = 0.04166 0.00386 -0.00993 0.00236 AFIX 43 H4 2 0.017372 -0.194425 -0.045620 11.00000 -1.20000 AFIX 0 C5 1 -0.169304 -0.335998 -0.095398 11.00000 0.04212 0.03075 = 0.02651 0.00943 -0.00254 0.00906 AFIX 43 H5 2 -0.143051 -0.408361 -0.138884 11.00000 -1.20000 AFIX 0 C6 1 -0.218261 0.235040 -0.083719 11.00000 0.04351 0.04076 = 0.04602 -0.01328 0.02019 -0.01176 AFIX 43 H6 2 -0.236190 0.259956 -0.025861 11.00000 -1.20000 AFIX 0 C7 1 -0.087297 0.173732 -0.102607 11.00000 0.03416 0.03592 = 0.05647 0.01154 -0.01601 -0.01822 AFIX 43 H7 2 -0.003176 0.149039 -0.060323 11.00000 -1.20000 AFIX 0 C8 1 -0.105567 0.156551 -0.195323 11.00000 0.04941 0.06350 = 0.07479 0.00945 0.03245 -0.01565 AFIX 43 H8 2 -0.035232 0.117486 -0.227184 11.00000 -1.20000 AFIX 0 C9 1 -0.244553 0.206382 -0.233483 11.00000 0.08523 0.02287 = 0.04022 0.00629 -0.00585 -0.02471 AFIX 43 H9 2 -0.284344 0.208802 -0.295462 11.00000 -1.20000 AFIX 0 C10 1 -0.315820 0.252918 -0.162617 11.00000 0.05733 0.01884 = 0.07200 -0.00710 0.00211 0.00802 AFIX 43 H10 2 -0.412182 0.289333 -0.168553 11.00000 -1.20000 AFIX 0 C11 1 -0.765577 -0.570738 -0.268453 11.00000 0.05012 0.08117 = 0.05860 0.04116 0.01392 -0.02262 AFIX 43 H11 2 -0.711406 -0.669199 -0.270907 11.00000 -1.20000 AFIX 0 C12 1 -0.893539 -0.523808 -0.327923 11.00000 0.04569 0.05283 = 0.05760 -0.00683 0.02495 -0.02793 AFIX 43 H12 2 -0.940141 -0.589872 -0.376364 11.00000 -1.20000 AFIX 0 C13 1 -0.939895 -0.373315 -0.306474 11.00000 0.03538 0.06064 = 0.05762 0.00291 0.02386 -0.01036 AFIX 43 H13 2 -1.022351 -0.316843 -0.337055 11.00000 -1.20000 AFIX 0 C14 1 -0.843737 -0.314217 -0.230150 11.00000 0.03823 0.04443 = 0.04667 -0.00998 0.01661 -0.01213 AFIX 43 H14 2 -0.849445 -0.210752 -0.201072 11.00000 -1.20000 AFIX 0 C15 1 -0.735445 -0.440618 -0.204818 11.00000 0.04136 0.06145 = 0.03368 0.00196 0.01244 -0.01859 AFIX 43 H15 2 -0.658722 -0.437153 -0.155027 11.00000 -1.20000 AFIX 0 C16 1 -0.661574 -0.550466 -0.455108 11.00000 0.05842 0.04078 = 0.02959 -0.01318 0.02113 -0.00639 AFIX 43 H16 2 -0.678368 -0.660974 -0.437826 11.00000 -1.20000 AFIX 0 C17 1 -0.526718 -0.457390 -0.435245 11.00000 0.03247 0.05904 = 0.03088 -0.01809 0.00196 0.01969 AFIX 43 H17 2 -0.439478 -0.498926 -0.401768 11.00000 -1.20000 AFIX 0 C18 1 -0.545783 -0.294657 -0.473713 11.00000 0.04595 0.04402 = 0.02656 0.00149 0.01787 -0.00278 AFIX 43 H18 2 -0.473871 -0.211853 -0.470728 11.00000 -1.20000 AFIX 0 C19 1 -0.691794 -0.278670 -0.517332 11.00000 0.03643 0.04541 = 0.03438 -0.00104 0.00494 -0.00127 AFIX 43 H19 2 -0.732838 -0.181837 -0.547290 11.00000 -1.20000 AFIX 0 C20 1 -0.768306 -0.432697 -0.509064 11.00000 0.04569 0.03499 = 0.03049 -0.01571 0.01063 0.00005 AFIX 43 H20 2 -0.866091 -0.455028 -0.532858 11.00000 -1.20000 AFIX 0 B1 3 -0.472467 -0.175431 -0.260200 11.00000 0.02773 0.02094 = 0.02081 -0.00384 0.00610 -0.00345 B2 3 -0.604128 -0.029522 -0.299913 11.00000 0.03923 0.02673 = 0.04269 -0.00836 0.00738 0.00003 B3 3 -0.541829 -0.070073 -0.175793 11.00000 0.02079 0.03108 = 0.03380 -0.01070 0.01066 0.00181 B4 3 -0.303863 -0.185600 -0.301411 11.00000 0.02254 0.04103 = 0.02879 -0.00700 0.00342 -0.00515 B5 3 -0.787007 -0.016388 -0.373029 11.00000 0.01612 0.03937 = 0.03094 -0.01065 0.00284 0.00644 HF1 4 -0.270216 -0.054924 -0.144998 11.00000 0.02282 0.02027 = 0.02360 -0.00189 0.00144 -0.00186 HF2 4 -0.697737 -0.316233 -0.350382 11.00000 0.02036 0.02235 = 0.02032 -0.00335 0.00490 0.00033 H4A 2 -0.280938 -0.101480 -0.359897 11.00000 0.02792 H4B 2 -0.257262 -0.301763 -0.326129 11.00000 0.02792 H5A 2 -0.888354 0.047119 -0.358426 11.00000 0.02152 H5B 2 -0.794518 0.035743 -0.444008 11.00000 0.02152 HKLF 5 REM HF1 in Pc REM R1 = 0.0396 for 16245 Fo > 4sig(Fo) and 0.0497 for all 18545 data REM 259 parameters refined using 128 restraints END WGHT 0.0405 0.0000 REM Highest difference peak 1.381, deepest hole -1.062, 1-sigma level 0.198 Q1 1 -0.6981 -0.3154 -0.5816 11.00000 0.05 1.38 Q2 1 -0.2704 -0.0560 0.0836 11.00000 0.05 1.35 Q3 1 0.0296 0.0654 -0.2862 11.00000 0.05 1.29 Q4 1 -0.6156 -0.6885 -0.3957 11.00000 0.05 1.24 Q5 1 -0.4280 -0.3077 -0.4785 11.00000 0.05 1.23 Q6 1 -0.7988 -0.3235 -0.3026 11.00000 0.05 1.20 Q7 1 0.0193 0.3189 -0.2006 11.00000 0.05 1.17 Q8 1 -0.5366 -0.0564 -0.0164 11.00000 0.05 1.15 Q9 1 -0.3487 0.0424 -0.0988 11.00000 0.05 1.11 Q10 1 -0.1592 -0.0635 -0.1866 11.00000 0.05 1.08 Q11 1 -0.9248 -0.0581 -0.3184 11.00000 0.05 1.07 Q12 1 -0.5613 -0.0591 -0.5177 11.00000 0.05 1.02 Q13 1 -0.2777 -0.0559 -0.4591 11.00000 0.05 0.96 Q14 1 -0.7929 -0.6870 -0.3058 11.00000 0.05 0.96 Q15 1 -0.0413 -0.3185 -0.1826 11.00000 0.05 0.96 Q16 1 -0.7118 -0.6836 -0.3179 11.00000 0.05 0.93 Q17 1 -0.9588 -0.3153 -0.2154 11.00000 0.05 0.89 Q18 1 -0.4201 -0.3040 -0.0050 11.00000 0.05 0.87 Q19 1 -0.1675 0.0418 -0.1993 11.00000 0.05 0.86 Q20 1 -0.2753 -0.0492 -0.3772 11.00000 0.05 0.85 ; _shelx_res_checksum 73752 loop_ _space_group_symop_operation_xyz 'x, y, z' 'x, -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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp C1 C -0.300(3) -0.327(3) -0.0699(14) 0.040(6) Uani 1 1 d . U H1 H -0.3793 -0.3958 -0.0929 0.048 Uiso 1 1 calc R U C2 C -0.302(3) -0.198(3) -0.0033(17) 0.042(6) Uani 1 1 d . U H2 H -0.3799 -0.1655 0.0239 0.051 Uiso 1 1 calc R U C3 C -0.160(3) -0.130(3) 0.0122(17) 0.044(6) Uani 1 1 d . U H3 H -0.1259 -0.0426 0.0527 0.053 Uiso 1 1 calc R U C4 C -0.080(2) -0.215(3) -0.0433(16) 0.036(6) Uani 1 1 d . U H4 H 0.0174 -0.1944 -0.0456 0.043 Uiso 1 1 calc R U C5 C -0.169(3) -0.336(3) -0.0954(15) 0.034(6) Uani 1 1 d . U H5 H -0.1431 -0.4084 -0.1389 0.041 Uiso 1 1 calc R U C6 C -0.218(3) 0.235(3) -0.0837(17) 0.042(6) Uani 1 1 d . U H6 H -0.2362 0.2600 -0.0259 0.050 Uiso 1 1 calc R U C7 C -0.087(3) 0.174(3) -0.1026(17) 0.045(6) Uani 1 1 d . U H7 H -0.0032 0.1490 -0.0603 0.054 Uiso 1 1 calc R U C8 C -0.106(4) 0.157(4) -0.195(2) 0.060(9) Uani 1 1 d . U H8 H -0.0352 0.1175 -0.2272 0.072 Uiso 1 1 calc R U C9 C -0.245(4) 0.206(3) -0.233(2) 0.052(8) Uani 1 1 d . U H9 H -0.2843 0.2088 -0.2955 0.062 Uiso 1 1 calc R U C10 C -0.316(3) 0.253(3) -0.163(2) 0.051(7) Uani 1 1 d . U H10 H -0.4122 0.2893 -0.1686 0.061 Uiso 1 1 calc R U C11 C -0.766(4) -0.571(4) -0.268(2) 0.063(10) Uani 1 1 d . U H11 H -0.7114 -0.6692 -0.2709 0.075 Uiso 1 1 calc R U C12 C -0.894(3) -0.524(3) -0.328(2) 0.050(7) Uani 1 1 d . U H12 H -0.9401 -0.5899 -0.3764 0.060 Uiso 1 1 calc R U C13 C -0.940(3) -0.373(3) -0.3065(18) 0.049(6) Uani 1 1 d . U H13 H -1.0224 -0.3168 -0.3371 0.059 Uiso 1 1 calc R U C14 C -0.844(3) -0.314(3) -0.2302(16) 0.042(6) Uani 1 1 d . U H14 H -0.8494 -0.2108 -0.2011 0.050 Uiso 1 1 calc R U C15 C -0.735(3) -0.441(3) -0.2048(17) 0.045(6) Uani 1 1 d . U H15 H -0.6587 -0.4372 -0.1550 0.054 Uiso 1 1 calc R U C16 C -0.662(3) -0.550(3) -0.4551(15) 0.041(6) Uani 1 1 d . U H16 H -0.6784 -0.6610 -0.4378 0.050 Uiso 1 1 calc R U C17 C -0.527(2) -0.457(3) -0.4352(14) 0.041(6) Uani 1 1 d . U H17 H -0.4395 -0.4989 -0.4018 0.050 Uiso 1 1 calc R U C18 C -0.546(3) -0.295(3) -0.4737(14) 0.037(6) Uani 1 1 d . U H18 H -0.4739 -0.2119 -0.4707 0.045 Uiso 1 1 calc R U C19 C -0.692(3) -0.279(3) -0.5173(15) 0.039(5) Uani 1 1 d . U H19 H -0.7328 -0.1818 -0.5473 0.047 Uiso 1 1 calc R U C20 C -0.768(3) -0.433(3) -0.5091(17) 0.037(6) Uani 1 1 d . U H20 H -0.8661 -0.4550 -0.5329 0.044 Uiso 1 1 calc R U B1 B -0.472(2) -0.175(4) -0.2602(14) 0.023(5) Uani 1 1 d . . B2 B -0.604(3) -0.030(3) -0.2999(19) 0.036(6) Uani 1 1 d . . B3 B -0.542(2) -0.070(3) -0.1758(16) 0.028(5) Uani 1 1 d . . B4 B -0.304(3) -0.186(3) -0.3014(16) 0.031(5) Uani 1 1 d D . B5 B -0.787(3) -0.016(3) -0.3730(17) 0.029(6) Uani 1 1 d D . Hf1 Hf -0.27022(8) -0.05492(8) -0.14500(7) 0.02260(19) Uani 1 1 d . . Hf2 Hf -0.69774(8) -0.31623(9) -0.35038(6) 0.02086(18) Uani 1 1 d . . H4A H -0.281(19) -0.101(14) -0.360(8) 0.03(4) Uiso 1 1 d D . H4B H -0.257(19) -0.302(11) -0.326(10) 0.03(4) Uiso 1 1 d D . H5A H -0.888(12) 0.047(18) -0.358(9) 0.02(4) Uiso 1 1 d D . H5B H -0.795(17) 0.04(2) -0.444(6) 0.02(4) Uiso 1 1 d D . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.056(15) 0.029(11) 0.027(11) 0.007(9) -0.012(10) -0.006(10) C2 0.038(14) 0.055(15) 0.033(13) 0.007(11) 0.006(11) -0.008(12) C3 0.063(17) 0.030(12) 0.035(13) 0.018(10) 0.000(12) -0.007(12) C4 0.025(12) 0.035(12) 0.042(12) 0.004(11) -0.010(10) 0.002(9) C5 0.042(14) 0.031(11) 0.027(12) 0.009(9) -0.003(10) 0.009(9) C6 0.044(15) 0.041(13) 0.046(14) -0.013(11) 0.020(12) -0.012(11) C7 0.034(13) 0.036(12) 0.056(15) 0.012(11) -0.016(11) -0.018(10) C8 0.049(18) 0.064(17) 0.07(2) 0.009(15) 0.032(16) -0.016(14) C9 0.09(2) 0.023(11) 0.040(15) 0.006(10) -0.006(14) -0.025(12) C10 0.057(17) 0.019(10) 0.072(18) -0.007(11) 0.002(14) 0.008(10) C11 0.050(18) 0.08(2) 0.059(19) 0.041(16) 0.014(15) -0.023(15) C12 0.046(16) 0.053(15) 0.058(17) -0.007(13) 0.025(13) -0.028(12) C13 0.035(14) 0.061(15) 0.058(15) 0.003(12) 0.024(12) -0.010(11) C14 0.038(14) 0.044(13) 0.047(14) -0.010(11) 0.017(11) -0.012(11) C15 0.041(14) 0.061(15) 0.034(12) 0.002(11) 0.012(11) -0.019(12) C16 0.058(16) 0.041(13) 0.030(12) -0.013(10) 0.021(11) -0.006(12) C17 0.032(12) 0.059(14) 0.031(12) -0.018(10) 0.002(9) 0.020(11) C18 0.046(14) 0.044(13) 0.027(11) 0.001(9) 0.018(11) -0.003(10) C19 0.036(13) 0.045(13) 0.034(12) -0.001(10) 0.005(10) -0.001(10) C20 0.046(16) 0.035(13) 0.030(13) -0.016(9) 0.011(11) 0.000(10) B1 0.028(12) 0.021(11) 0.021(11) -0.004(9) 0.006(9) -0.003(9) B2 0.039(16) 0.027(13) 0.043(15) -0.008(11) 0.007(12) 0.000(11) B3 0.021(11) 0.031(12) 0.034(13) -0.011(10) 0.011(10) 0.002(9) B4 0.023(13) 0.041(14) 0.029(13) -0.007(11) 0.003(10) -0.005(11) B5 0.016(12) 0.039(14) 0.031(16) -0.011(12) 0.003(11) 0.006(10) Hf1 0.0228(4) 0.0203(4) 0.0236(4) -0.0019(4) 0.0014(3) -0.0019(4) Hf2 0.0204(4) 0.0223(4) 0.0203(4) -0.0034(3) 0.0049(3) 0.0003(3) 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' Hf Hf -0.5830 6.1852 '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 C5 C1 C2 111(2) C5 C1 Hf1 74.5(12) C2 C1 Hf1 73.3(12) C5 C1 H1 124.3 C2 C1 H1 124.3 Hf1 C1 H1 119.5 C3 C2 C1 105(2) C3 C2 Hf1 73.0(14) C1 C2 Hf1 73.0(13) C3 C2 H2 127.6 C1 C2 H2 127.6 Hf1 C2 H2 118.6 C4 C3 C2 108(2) C4 C3 Hf1 73.7(14) C2 C3 Hf1 73.8(14) C4 C3 H3 126.0 C2 C3 H3 126.0 Hf1 C3 H3 118.4 C3 C4 C5 110(2) C3 C4 Hf1 73.5(13) C5 C4 Hf1 74.0(12) C3 C4 H4 125.2 C5 C4 H4 125.2 Hf1 C4 H4 119.0 C1 C5 C4 106(2) C1 C5 Hf1 73.8(12) C4 C5 Hf1 72.9(12) C1 C5 H5 126.9 C4 C5 H5 126.9 Hf1 C5 H5 118.5 C10 C6 C7 109(3) C10 C6 Hf1 73.8(14) C7 C6 Hf1 73.9(13) C10 C6 H6 125.3 C7 C6 H6 125.3 Hf1 C6 H6 118.8 C8 C7 C6 107(2) C8 C7 Hf1 73.7(15) C6 C7 Hf1 73.6(13) C8 C7 H7 126.5 C6 C7 H7 126.5 Hf1 C7 H7 118.2 C9 C8 C7 109(3) C9 C8 Hf1 74.3(16) C7 C8 Hf1 74.2(14) C9 C8 H8 125.6 C7 C8 H8 125.6 Hf1 C8 H8 117.8 C8 C9 C10 108(3) C8 C9 Hf1 73.6(15) C10 C9 Hf1 73.1(14) C8 C9 H9 126.1 C10 C9 H9 126.1 Hf1 C9 H9 119.1 C6 C10 C9 107(2) C6 C10 Hf1 74.4(15) C9 C10 Hf1 74.1(13) C6 C10 H10 126.4 C9 C10 H10 126.4 Hf1 C10 H10 117.2 C15 C11 C12 106(3) C15 C11 Hf2 72.7(14) C12 C11 Hf2 74.9(15) C15 C11 H11 126.9 C12 C11 H11 126.9 Hf2 C11 H11 117.7 C13 C12 C11 111(3) C13 C12 Hf2 74.1(14) C11 C12 Hf2 72.8(15) C13 C12 H12 124.4 C11 C12 H12 124.4 Hf2 C12 H12 120.3 C12 C13 C14 108(3) C12 C13 Hf2 75.4(14) C14 C13 Hf2 71.4(13) C12 C13 H13 126.0 C14 C13 H13 126.0 Hf2 C13 H13 119.1 C13 C14 C15 107(2) C13 C14 Hf2 76.0(14) C15 C14 Hf2 74.1(13) C13 C14 H14 126.3 C15 C14 H14 126.3 Hf2 C14 H14 115.8 C11 C15 C14 107(3) C11 C15 Hf2 74.7(15) C14 C15 Hf2 72.3(13) C11 C15 H15 126.5 C14 C15 H15 126.5 Hf2 C15 H15 118.5 C17 C16 C20 105(2) C17 C16 Hf2 72.9(12) C20 C16 Hf2 73.8(12) C17 C16 H16 127.4 C20 C16 H16 127.4 Hf2 C16 H16 118.2 C18 C17 C16 110(2) C18 C17 Hf2 75.7(12) C16 C17 Hf2 73.4(12) C18 C17 H17 125.0 C16 C17 H17 125.0 Hf2 C17 H17 117.6 C19 C18 C17 108(2) C19 C18 Hf2 73.6(12) C17 C18 Hf2 71.7(12) C19 C18 H18 126.0 C17 C18 H18 126.0 Hf2 C18 H18 120.5 C18 C19 C20 110(2) C18 C19 Hf2 74.2(12) C20 C19 Hf2 73.2(13) C18 C19 H19 125.0 C20 C19 H19 125.0 Hf2 C19 H19 119.3 C19 C20 C16 107(2) C19 C20 Hf2 73.9(13) C16 C20 Hf2 71.7(13) C19 C20 H20 126.7 C16 C20 H20 126.7 Hf2 C20 H20 119.7 B2 B1 B3 65.6(15) B2 B1 B4 122.0(18) B3 B1 B4 137.8(18) B2 B1 Hf1 112.6(15) B3 B1 Hf1 69.6(11) B4 B1 Hf1 69.9(11) B2 B1 Hf2 68.9(11) B3 B1 Hf2 102.3(12) B4 B1 Hf2 119.4(14) Hf1 B1 Hf2 168.8(9) B1 B2 B5 140.1(19) B1 B2 B3 57.8(13) B5 B2 B3 132.8(19) B1 B2 Hf2 71.4(12) B5 B2 Hf2 68.9(12) B3 B2 Hf2 99.9(13) B1 B3 B2 56.5(13) B1 B3 Hf1 69.7(10) B2 B3 Hf1 107.1(13) B1 B4 Hf1 68.2(11) B1 B4 H4A 122(9) Hf1 B4 H4A 117(8) B1 B4 H4B 125(9) Hf1 B4 H4B 131(9) H4A B4 H4B 95(5) B2 B5 Hf2 67.8(12) B2 B5 H5A 129(8) Hf2 B5 H5A 131(8) B2 B5 H5B 118(8) Hf2 B5 H5B 116(8) H5A B5 H5B 96(5) C3 Hf1 C4 32.8(8) C3 Hf1 C1 54.3(8) C4 Hf1 C1 53.1(8) C3 Hf1 C2 33.2(8) C4 Hf1 C2 54.7(9) C1 Hf1 C2 33.7(7) C3 Hf1 C5 55.2(8) C4 Hf1 C5 33.1(7) C1 Hf1 C5 31.6(8) C2 Hf1 C5 55.3(8) C3 Hf1 C10 111.8(9) C4 Hf1 C10 131.3(9) C1 Hf1 C10 150.9(9) C2 Hf1 C10 119.7(9) C5 Hf1 C10 164.5(8) C3 Hf1 C8 106.3(11) C4 Hf1 C8 96.8(10) C1 Hf1 C8 148.7(10) C2 Hf1 C8 138.5(12) C5 Hf1 C8 118.3(10) C10 Hf1 C8 53.8(10) C3 Hf1 C9 130.1(10) C4 Hf1 C9 128.7(9) C1 Hf1 C9 175.1(8) C2 Hf1 C9 151.1(9) C5 Hf1 C9 146.8(10) C10 Hf1 C9 32.8(9) C8 Hf1 C9 32.1(10) C3 Hf1 C6 81.4(9) C4 Hf1 C6 100.2(8) C1 Hf1 C6 131.9(8) C2 Hf1 C6 98.7(8) C5 Hf1 C6 133.0(8) C10 Hf1 C6 31.8(8) C8 Hf1 C6 53.2(9) C9 Hf1 C6 53.0(8) C3 Hf1 C7 77.6(8) C4 Hf1 C7 80.4(7) C1 Hf1 C7 130.4(7) C2 Hf1 C7 107.4(9) C5 Hf1 C7 111.8(8) C10 Hf1 C7 53.8(8) C8 Hf1 C7 32.1(9) C9 Hf1 C7 53.3(8) C6 Hf1 C7 32.5(7) C3 Hf1 B3 113.2(9) C4 Hf1 B3 132.9(8) C1 Hf1 B3 81.1(8) C2 Hf1 B3 81.7(9) C5 Hf1 B3 109.2(8) C10 Hf1 B3 83.0(8) C8 Hf1 B3 129.9(10) C9 Hf1 B3 97.9(9) C6 Hf1 B3 103.6(8) C7 Hf1 B3 135.1(8) C3 Hf1 B1 134.2(8) C4 Hf1 B1 126.6(7) C1 Hf1 B1 81.2(8) C2 Hf1 B1 102.9(8) C5 Hf1 B1 93.5(8) C10 Hf1 B1 102.0(9) C8 Hf1 B1 118.6(10) C9 Hf1 B1 94.9(9) C6 Hf1 B1 132.7(9) C7 Hf1 B1 148.1(8) B3 Hf1 B1 40.7(7) C14 Hf2 C15 33.6(8) C14 Hf2 C17 151.3(8) C15 Hf2 C17 118.8(8) C14 Hf2 C16 128.8(8) C15 Hf2 C16 108.5(8) C17 Hf2 C16 33.7(7) C14 Hf2 B2 89.0(8) C15 Hf2 B2 101.2(9) C17 Hf2 B2 109.9(8) C16 Hf2 B2 141.8(8) C14 Hf2 C11 54.5(10) C15 Hf2 C11 32.6(9) C17 Hf2 C11 97.7(10) C16 Hf2 C11 77.6(10) B2 Hf2 C11 133.6(11) C14 Hf2 C13 32.6(8) C15 Hf2 C13 54.2(9) C17 Hf2 C13 138.5(8) C16 Hf2 C13 105.4(8) B2 Hf2 C13 111.5(9) C11 Hf2 C13 53.4(10) C14 Hf2 B5 82.9(8) C15 Hf2 B5 113.3(8) C17 Hf2 B5 125.7(8) C16 Hf2 B5 134.2(8) B2 Hf2 B5 43.4(8) C11 Hf2 B5 135.9(10) C13 Hf2 B5 85.0(8) C14 Hf2 C20 127.7(9) C15 Hf2 C20 129.0(8) C17 Hf2 C20 55.5(8) C16 Hf2 C20 34.6(8) B2 Hf2 C20 129.3(8) C11 Hf2 C20 97.0(10) C13 Hf2 C20 95.2(9) B5 Hf2 C20 101.3(8) C14 Hf2 C12 52.5(8) C15 Hf2 C12 53.1(9) C17 Hf2 C12 109.0(9) C16 Hf2 C12 77.7(8) B2 Hf2 C12 140.5(9) C11 Hf2 C12 32.4(10) C13 Hf2 C12 30.5(8) B5 Hf2 C12 113.6(9) C20 Hf2 C12 79.6(9) C14 Hf2 C19 147.4(8) C15 Hf2 C19 161.8(7) C17 Hf2 C19 54.0(7) C16 Hf2 C19 55.6(8) B2 Hf2 C19 97.0(8) C11 Hf2 C19 129.3(10) C13 Hf2 C19 117.8(8) B5 Hf2 C19 79.8(8) C20 Hf2 C19 32.9(7) C12 Hf2 C19 111.0(8) C14 Hf2 C18 175.8(7) C15 Hf2 C18 149.2(8) C17 Hf2 C18 32.6(7) C16 Hf2 C18 55.4(7) B2 Hf2 C18 87.0(8) C11 Hf2 C18 129.7(10) C13 Hf2 C18 148.9(8) B5 Hf2 C18 93.1(7) C20 Hf2 C18 54.7(8) C12 Hf2 C18 131.1(8) C19 Hf2 C18 32.2(7) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance C1 C5 1.34(3) C1 C2 1.43(3) C1 Hf1 2.46(2) C1 H1 0.9300 C2 C3 1.40(4) C2 Hf1 2.46(2) C2 H2 0.9300 C3 C4 1.38(4) C3 Hf1 2.45(2) C3 H3 0.9300 C4 C5 1.40(3) C4 Hf1 2.45(2) C4 H4 0.9300 C5 Hf1 2.47(2) C5 H5 0.9300 C6 C10 1.35(3) C6 C7 1.39(3) C6 Hf1 2.48(2) C6 H6 0.9300 C7 C8 1.37(4) C7 Hf1 2.48(2) C7 H7 0.9300 C8 C9 1.37(4) C8 Hf1 2.47(3) C8 H8 0.9300 C9 C10 1.40(4) C9 Hf1 2.48(2) C9 H9 0.9300 C10 Hf1 2.47(2) C10 H10 0.9300 C11 C15 1.39(4) C11 C12 1.40(4) C11 Hf2 2.49(3) C11 H11 0.9300 C12 C13 1.32(3) C12 Hf2 2.52(2) C12 H12 0.9300 C13 C14 1.39(3) C13 Hf2 2.50(2) C13 H13 0.9300 C14 C15 1.42(3) C14 Hf2 2.44(2) C14 H14 0.9300 C15 Hf2 2.47(2) C15 H15 0.9300 C16 C17 1.44(3) C16 C20 1.48(4) C16 Hf2 2.48(2) C16 H16 0.9300 C17 C18 1.40(3) C17 Hf2 2.475(19) C17 H17 0.9300 C18 C19 1.40(3) C18 Hf2 2.53(2) C18 H18 0.9300 C19 C20 1.42(3) C19 Hf2 2.52(2) C19 H19 0.9300 C20 Hf2 2.51(2) C20 H20 0.9300 B1 B2 1.70(4) B1 B3 1.73(3) B1 B4 1.79(3) B1 Hf1 2.49(2) B1 Hf2 2.53(2) B2 B5 1.85(4) B2 B3 1.86(4) B2 Hf2 2.49(2) B3 Hf1 2.49(2) B4 Hf1 2.52(2) B4 H4A 1.15(5) B4 H4B 1.11(5) B5 Hf2 2.51(3) B5 H5A 1.12(5) B5 H5B 1.13(5) 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 C5 C1 C2 C3 -1(3) Hf1 C1 C2 C3 -66.6(16) C5 C1 C2 Hf1 65.3(16) C1 C2 C3 C4 0(3) Hf1 C2 C3 C4 -66.3(16) C1 C2 C3 Hf1 66.6(15) C2 C3 C4 C5 1(3) Hf1 C3 C4 C5 -65.8(16) C2 C3 C4 Hf1 66.4(17) C2 C1 C5 C4 2(3) Hf1 C1 C5 C4 66.2(15) C2 C1 C5 Hf1 -64.6(16) C3 C4 C5 C1 -1(3) Hf1 C4 C5 C1 -66.9(15) C3 C4 C5 Hf1 65.4(16) C10 C6 C7 C8 1(3) Hf1 C6 C7 C8 66.8(17) C10 C6 C7 Hf1 -65.9(18) C6 C7 C8 C9 0(3) Hf1 C7 C8 C9 66.8(19) C6 C7 C8 Hf1 -66.7(16) C7 C8 C9 C10 -1(3) Hf1 C8 C9 C10 65.7(17) C7 C8 C9 Hf1 -66.8(18) C7 C6 C10 C9 -2(3) Hf1 C6 C10 C9 -67.4(16) C7 C6 C10 Hf1 65.9(17) C8 C9 C10 C6 2(3) Hf1 C9 C10 C6 67.6(17) C8 C9 C10 Hf1 -66.0(18) C15 C11 C12 C13 2(3) Hf2 C11 C12 C13 -64.6(19) C15 C11 C12 Hf2 66.5(17) C11 C12 C13 C14 -1(3) Hf2 C12 C13 C14 -64.4(16) C11 C12 C13 Hf2 63.8(19) C12 C13 C14 C15 -1(3) Hf2 C13 C14 C15 -68.0(16) C12 C13 C14 Hf2 67.1(17) C12 C11 C15 C14 -2(3) Hf2 C11 C15 C14 65.6(16) C12 C11 C15 Hf2 -68.0(18) C13 C14 C15 C11 2(3) Hf2 C14 C15 C11 -67.2(17) C13 C14 C15 Hf2 69.3(16) C20 C16 C17 C18 0(2) Hf2 C16 C17 C18 -67.5(14) C20 C16 C17 Hf2 67.2(14) C16 C17 C18 C19 1(2) Hf2 C17 C18 C19 -65.1(15) C16 C17 C18 Hf2 66.0(14) C17 C18 C19 C20 -1(2) Hf2 C18 C19 C20 -65.0(16) C17 C18 C19 Hf2 63.9(14) C18 C19 C20 C16 1(2) Hf2 C19 C20 C16 -64.7(15) C18 C19 C20 Hf2 65.7(15) C17 C16 C20 C19 0(2) Hf2 C16 C20 C19 66.2(15) C17 C16 C20 Hf2 -66.6(13) B3 B1 B2 B5 -120(3) B4 B1 B2 B5 108(3) Hf1 B1 B2 B5 -173(2) Hf2 B1 B2 B5 -5(3) B4 B1 B2 B3 -133(2) Hf1 B1 B2 B3 -52.9(13) Hf2 B1 B2 B3 115.2(12) B3 B1 B2 Hf2 -115.2(12) B4 B1 B2 Hf2 112.3(19) Hf1 B1 B2 Hf2 -168.1(10) B4 B1 B3 B2 112(3) Hf1 B1 B3 B2 128.3(14) Hf2 B1 B3 B2 -59.8(13) B2 B1 B3 Hf1 -128.3(14) B4 B1 B3 Hf1 -17(3) Hf2 B1 B3 Hf1 172.0(11) B5 B2 B3 B1 131(3) Hf2 B2 B3 B1 60.5(13) B1 B2 B3 Hf1 50.4(13) B5 B2 B3 Hf1 -178.8(19) Hf2 B2 B3 Hf1 110.9(10) B2 B1 B4 Hf1 105(2) B3 B1 B4 Hf1 17(3) Hf2 B1 B4 Hf1 -173.1(16) B1 B2 B5 Hf2 5(3) B3 B2 B5 Hf2 -84(2)