# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_jif009
_database_code_depnum_ccdc_archive 'CCDC 1950577'
loop_
_audit_author_name
_audit_author_address
'Jade I. Fostvedt'
;University of California, Berkeley
United States of America
;
_audit_update_record             
;
2019-08-31 deposited with the CCDC.	2019-10-10 downloaded from the CCDC.
;
_audit_creation_date             2019-07-26
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
'[Bis{bis(3-(2,4,6-trimethylphenyl)-imidazole-2-ylidene)dihydrido)boron-tantalum(III)}-bis(μ-hydrido)]-[([3,5-dimethyl-2-(3-{[3-(2,4,6-trimethylphenyl)imidazol-2-ylidene-1-yl]boranyl}imidazol-2-ylidene-1-yl)phenyl]methyl)-tantalum(III)]-bis(μ-hydrido)-(μ-hydrido)'
_chemical_formula_moiety         'C72 H88 B3 N12 Ta3'
_chemical_formula_sum            'C72 H88 B3 N12 Ta3'
_chemical_formula_weight         1696.82
_chemical_melting_point          ?
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ta Ta -0.7052 6.5227 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   20.5383(9)
_cell_length_b                   12.5927(5)
_cell_length_c                   33.4495(14)
_cell_angle_alpha                90
_cell_angle_beta                 106.533(2)
_cell_angle_gamma                90
_cell_volume                     8293.5(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4810
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.28
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.991
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6059
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0892 before and 0.0650 after correction.
The Ratio of minimum to maximum transmission is 0.8131.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3352
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1250
_diffrn_reflns_av_unetI/netI     0.1088
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            80563
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.441
_diffrn_reflns_theta_min         1.270
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10307
_reflns_number_total             15306
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.872
_refine_diff_density_min         -1.206
_refine_diff_density_rms         0.166
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         15306
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0566
_refine_ls_restrained_S_all      1.012
_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/[σ²(Fo²)+31.4752P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.1011
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 B2-H2B
 1 with sigma of 0.02
 Ta2-HD
 1.9 with sigma of 0.02
 Ta1-HD
 1.7 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C65) = Uanis(C67)
Uanis(C65) = Uanis(C67A)
Uanis(C68A) = Uanis(C69A)
Uanis(C70A) = Uanis(C69)
Uanis(C70A) = Uanis(C71)
Uanis(B3) = Uanis(B2)
Uanis(C68) = Uanis(C67)
4. Others
 Sof(C67A)=Sof(H67A)=Sof(C68A)=Sof(C69A)=Sof(H69D)=Sof(H69E)=Sof(H69F)=
 Sof(C70A)=Sof(H70A)=1-FVAR(1)
 Sof(C67)=Sof(H67)=Sof(C68)=Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=Sof(C70)=
 Sof(H70)=FVAR(1)
 Fixed Uiso: H(0.007) HA(0.007) HD(0.007)
5.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C11(H11), C14(H14), C19(H19), C22(H22),
 C27(H27), C28(H28), C29(H29), C30(H30), C34(H34), C37(H37), C43(H43), C46(H46),
  C51(H51), C52(H52), C53(H53), C54(H54), C58(H58), C61(H61), C67(H67),
 C67A(H67A), C70(H70), C70A(H70A)
5.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C13(H13A,H13B,H13C), C18(H18A,H18B,H18C), C21(H21A,H21B,
 H21C), C24(H24A,H24B,H24C), C33(H33A,H33B,H33C), C36(H36A,H36B,H36C), C39(H39A,
 H39B,H39C), C42(H42A,H42B,H42C), C45(H45A,H45B,H45C), C48(H48A,H48B,H48C),
 C57(H57A,H57B,H57C), C60(H60A,H60B,H60C), C63(H63A,H63B,H63C), C66(H66A,H66B,
 H66C), C69(H69A,H69B,H69C), C69A(H69D,H69E,H69F), C72(H72A,H72B,H72C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ta1 Ta 0.54119(2) 0.58010(3) 0.72788(2) 0.02841(10) Uani 1 1 d D . . . .
Ta2 Ta 0.44260(2) 0.73434(3) 0.68431(2) 0.02604(10) Uani 1 1 d D . . . .
Ta3 Ta 0.44022(2) 0.51660(3) 0.66483(2) 0.02458(10) Uani 1 1 d . . . . .
N1 N 0.6409(3) 0.3848(6) 0.7191(2) 0.036(2) Uani 1 1 d . . . . .
N2 N 0.5887(4) 0.3392(6) 0.7637(2) 0.039(2) Uani 1 1 d . . . . .
N3 N 0.5393(4) 0.4450(6) 0.8110(2) 0.046(2) Uani 1 1 d . . . . .
N4 N 0.5376(4) 0.6124(6) 0.8277(2) 0.050(2) Uani 1 1 d . . . . .
N5 N 0.5213(4) 0.9764(6) 0.7045(2) 0.038(2) Uani 1 1 d . . . . .
N6 N 0.4360(4) 0.9400(5) 0.7288(2) 0.036(2) Uani 1 1 d . . . . .
N7 N 0.3248(4) 0.8785(5) 0.6830(2) 0.0316(18) Uani 1 1 d . . . . .
N8 N 0.2950(3) 0.8630(6) 0.6161(2) 0.0325(18) Uani 1 1 d . . . . .
N9 N 0.2959(4) 0.3781(6) 0.6697(2) 0.0329(18) Uani 1 1 d . . . . .
N10 N 0.3799(3) 0.3008(5) 0.6553(2) 0.0261(16) Uani 1 1 d . . . . .
N11 N 0.4534(3) 0.3462(5) 0.6063(2) 0.0305(18) Uani 1 1 d . . . . .
N12 N 0.4551(3) 0.4784(5) 0.5646(2) 0.0282(17) Uani 1 1 d . . . . .
C1 C 0.5934(5) 0.4180(7) 0.7364(3) 0.041(2) Uani 1 1 d . . . . .
C2 C 0.5405(5) 0.5445(6) 0.7958(3) 0.035(2) Uani 1 1 d . . . . .
C3 C 0.6516(4) 0.6072(6) 0.7302(3) 0.034(2) Uani 1 1 d . . . . .
H3A H 0.659129 0.684573 0.728676 0.041 Uiso 1 1 calc R . . . .
H3B H 0.680557 0.582207 0.757554 0.041 Uiso 1 1 calc R . . . .
C4 C 0.5340(7) 0.5536(8) 0.8620(3) 0.081(5) Uani 1 1 d . . . . .
H4 H 0.531216 0.580700 0.887922 0.097 Uiso 1 1 calc R . . . .
C5 C 0.5352(7) 0.4510(8) 0.8515(3) 0.082(4) Uani 1 1 d . . . . .
H5 H 0.533446 0.392227 0.868957 0.098 Uiso 1 1 calc R . . . .
C6 C 0.6330(5) 0.2618(7) 0.7634(3) 0.045(3) Uani 1 1 d . . . . .
H6 H 0.639786 0.199691 0.780166 0.054 Uiso 1 1 calc R . . . .
C7 C 0.6672(5) 0.2869(7) 0.7348(3) 0.044(3) Uani 1 1 d . . . . .
H7 H 0.701084 0.246405 0.727419 0.052 Uiso 1 1 calc R . . . .
C8 C 0.6635(4) 0.4445(7) 0.6896(3) 0.038(2) Uani 1 1 d . . . . .
C9 C 0.6748(4) 0.3948(7) 0.6542(3) 0.040(3) Uani 1 1 d . . . . .
C10 C 0.6501(5) 0.2819(7) 0.6414(3) 0.053(3) Uani 1 1 d . . . . .
H10A H 0.686797 0.231422 0.653190 0.079 Uiso 1 1 calc GR . . . .
H10B H 0.636327 0.276348 0.610899 0.079 Uiso 1 1 calc GR . . . .
H10C H 0.611157 0.265686 0.651815 0.079 Uiso 1 1 calc GR . . . .
C11 C 0.7058(4) 0.4544(7) 0.6295(3) 0.043(3) Uani 1 1 d . . . . .
H11 H 0.715487 0.420539 0.606512 0.051 Uiso 1 1 calc R . . . .
C12 C 0.7229(5) 0.5591(8) 0.6368(3) 0.042(3) Uani 1 1 d . . . . .
C13 C 0.7539(5) 0.6228(7) 0.6096(3) 0.045(3) Uani 1 1 d . . . . .
H13A H 0.774678 0.575146 0.593606 0.068 Uiso 1 1 calc GR . . . .
H13B H 0.788688 0.669843 0.626876 0.068 Uiso 1 1 calc GR . . . .
H13C H 0.718660 0.665549 0.590407 0.068 Uiso 1 1 calc GR . . . .
C14 C 0.7055(4) 0.6089(7) 0.6703(3) 0.036(2) Uani 1 1 d . . . . .
H14 H 0.714841 0.682410 0.675020 0.043 Uiso 1 1 calc R . . . .
C15 C 0.6751(4) 0.5540(7) 0.6967(3) 0.033(2) Uani 1 1 d . . . . .
C16 C 0.5388(6) 0.7258(7) 0.8287(3) 0.045(3) Uani 1 1 d . . . . .
C17 C 0.6008(5) 0.7785(7) 0.8360(3) 0.037(2) Uani 1 1 d . . . . .
C18 C 0.6654(5) 0.7210(7) 0.8348(3) 0.050(3) Uani 1 1 d . . . . .
H18A H 0.672898 0.659936 0.853677 0.075 Uiso 1 1 calc GR . . . .
H18B H 0.704108 0.769742 0.843554 0.075 Uiso 1 1 calc GR . . . .
H18C H 0.660928 0.696477 0.806307 0.075 Uiso 1 1 calc GR . . . .
C19 C 0.6006(5) 0.8883(7) 0.8432(3) 0.035(2) Uani 1 1 d . . . . .
H19 H 0.642113 0.926258 0.848256 0.042 Uiso 1 1 calc R . . . .
C20 C 0.5423(5) 0.9435(7) 0.8433(3) 0.038(2) Uani 1 1 d . . . . .
C21 C 0.5457(5) 1.0608(7) 0.8516(3) 0.044(3) Uani 1 1 d . . . . .
H21A H 0.585149 1.076642 0.875327 0.066 Uiso 1 1 calc GR . . . .
H21B H 0.504171 1.083790 0.858053 0.066 Uiso 1 1 calc GR . . . .
H21C H 0.549865 1.098708 0.826870 0.066 Uiso 1 1 calc GR . . . .
C22 C 0.4825(5) 0.8873(7) 0.8351(3) 0.037(2) Uani 1 1 d . . . . .
H22 H 0.441992 0.925383 0.833731 0.045 Uiso 1 1 calc R . . . .
C23 C 0.4779(5) 0.7791(8) 0.8288(3) 0.042(3) Uani 1 1 d . . . . .
C24 C 0.4121(5) 0.7189(7) 0.8208(3) 0.051(3) Uani 1 1 d . . . . .
H24A H 0.405999 0.674092 0.796069 0.076 Uiso 1 1 calc GR . . . .
H24B H 0.374319 0.769273 0.816171 0.076 Uiso 1 1 calc GR . . . .
H24C H 0.413268 0.674286 0.844991 0.076 Uiso 1 1 calc GR . . . .
C25 C 0.4770(4) 0.8961(7) 0.7074(3) 0.034(2) Uani 1 1 d . . . . .
C26 C 0.3440(4) 0.8306(7) 0.6523(3) 0.033(2) Uani 1 1 d . . . . .
C27 C 0.5055(5) 1.0690(7) 0.7235(3) 0.041(3) Uani 1 1 d . . . . .
H27 H 0.527998 1.135597 0.725661 0.049 Uiso 1 1 calc R . . . .
C28 C 0.4525(5) 1.0451(7) 0.7379(3) 0.045(3) Uani 1 1 d . . . . .
H28 H 0.430324 1.092278 0.751962 0.054 Uiso 1 1 calc R . . . .
C29 C 0.2681(5) 0.9408(8) 0.6683(3) 0.043(3) Uani 1 1 d . . . . .
H29 H 0.246985 0.983243 0.684553 0.052 Uiso 1 1 calc R . . . .
C30 C 0.2489(5) 0.9303(7) 0.6275(3) 0.043(3) Uani 1 1 d . . . . .
H30 H 0.210288 0.962847 0.608904 0.052 Uiso 1 1 calc R . . . .
C31 C 0.2858(4) 0.8367(9) 0.5731(3) 0.041(3) Uani 1 1 d . . . . .
C32 C 0.2607(5) 0.7386(9) 0.5579(3) 0.047(3) Uani 1 1 d . . . . .
C33 C 0.2537(5) 0.6505(8) 0.5860(3) 0.064(3) Uani 1 1 d . . . . .
H33A H 0.297706 0.615627 0.597349 0.097 Uiso 1 1 calc GR . . . .
H33B H 0.220507 0.598845 0.570289 0.097 Uiso 1 1 calc GR . . . .
H33C H 0.238091 0.679178 0.608960 0.097 Uiso 1 1 calc GR . . . .
C34 C 0.2393(5) 0.7271(9) 0.5139(3) 0.059(3) Uani 1 1 d . . . . .
H34 H 0.221607 0.660639 0.502333 0.071 Uiso 1 1 calc R . . . .
C35 C 0.2433(5) 0.8089(12) 0.4872(3) 0.063(4) Uani 1 1 d . . . . .
C36 C 0.2173(6) 0.7956(11) 0.4399(3) 0.095(5) Uani 1 1 d . . . . .
H36A H 0.209586 0.720087 0.433041 0.143 Uiso 1 1 calc GR . . . .
H36B H 0.251156 0.823421 0.427006 0.143 Uiso 1 1 calc GR . . . .
H36C H 0.174648 0.834670 0.429223 0.143 Uiso 1 1 calc GR . . . .
C37 C 0.2719(5) 0.9023(11) 0.5036(3) 0.065(4) Uani 1 1 d . . . . .
H37 H 0.277476 0.957264 0.485398 0.078 Uiso 1 1 calc R . . . .
C38 C 0.2938(4) 0.9198(9) 0.5475(3) 0.044(3) Uani 1 1 d . . . . .
C39 C 0.3199(5) 1.0278(9) 0.5632(3) 0.061(3) Uani 1 1 d . . . . .
H39A H 0.284014 1.067647 0.570632 0.091 Uiso 1 1 calc GR . . . .
H39B H 0.333669 1.066054 0.541435 0.091 Uiso 1 1 calc GR . . . .
H39C H 0.359096 1.020250 0.587921 0.091 Uiso 1 1 calc GR . . . .
C40 C 0.5763(5) 0.9653(7) 0.6865(3) 0.037(2) Uani 1 1 d . . . . .
C41 C 0.6408(5) 0.9496(7) 0.7129(3) 0.042(3) Uani 1 1 d . . . . .
C42 C 0.6518(5) 0.9315(8) 0.7580(3) 0.053(3) Uani 1 1 d . . . . .
H42A H 0.642659 0.997323 0.771095 0.080 Uiso 1 1 calc GR . . . .
H42B H 0.698974 0.909760 0.770764 0.080 Uiso 1 1 calc GR . . . .
H42C H 0.621127 0.875590 0.762036 0.080 Uiso 1 1 calc GR . . . .
C43 C 0.6933(5) 0.9393(7) 0.6946(3) 0.046(3) Uani 1 1 d . . . . .
H43 H 0.737578 0.925708 0.712365 0.056 Uiso 1 1 calc R . . . .
C44 C 0.6852(5) 0.9478(7) 0.6522(3) 0.050(3) Uani 1 1 d . . . . .
C45 C 0.7442(5) 0.9355(8) 0.6346(4) 0.067(3) Uani 1 1 d . . . . .
H45A H 0.753251 1.003512 0.622922 0.101 Uiso 1 1 calc GR . . . .
H45B H 0.733470 0.881629 0.612541 0.101 Uiso 1 1 calc GR . . . .
H45C H 0.784435 0.913518 0.656730 0.101 Uiso 1 1 calc GR . . . .
C46 C 0.6197(5) 0.9655(7) 0.6266(3) 0.042(2) Uani 1 1 d . . . . .
H46 H 0.612513 0.970355 0.597298 0.050 Uiso 1 1 calc R . . . .
C47 C 0.5647(5) 0.9761(7) 0.6426(3) 0.040(2) Uani 1 1 d . . . . .
C48 C 0.4942(4) 0.9975(7) 0.6139(3) 0.046(3) Uani 1 1 d . . . . .
H48A H 0.465263 0.935337 0.613450 0.070 Uiso 1 1 calc GR . . . .
H48B H 0.497081 1.011734 0.585677 0.070 Uiso 1 1 calc GR . . . .
H48C H 0.474593 1.059290 0.624095 0.070 Uiso 1 1 calc GR . . . .
C49 C 0.4449(4) 0.4535(6) 0.6030(3) 0.024(2) Uani 1 1 d . . . . .
C50 C 0.3574(5) 0.3981(7) 0.6628(3) 0.033(2) Uani 1 1 d . . . . .
C51 C 0.2814(5) 0.2715(7) 0.6664(3) 0.038(2) Uani 1 1 d . . . . .
H51 H 0.241449 0.238613 0.669489 0.046 Uiso 1 1 calc R . . . .
C52 C 0.3338(5) 0.2224(7) 0.6580(3) 0.039(2) Uani 1 1 d . . . . .
H52 H 0.338545 0.148151 0.654624 0.047 Uiso 1 1 calc R . . . .
C53 C 0.4666(4) 0.3040(7) 0.5714(3) 0.037(2) Uani 1 1 d . . . . .
H53 H 0.473278 0.231146 0.566407 0.044 Uiso 1 1 calc R . . . .
C54 C 0.4682(4) 0.3861(7) 0.5456(3) 0.035(2) Uani 1 1 d . . . . .
H54 H 0.476725 0.381383 0.519251 0.041 Uiso 1 1 calc R . . . .
C55 C 0.4494(5) 0.5816(7) 0.5452(3) 0.033(2) Uani 1 1 d . . . . .
C56 C 0.4994(4) 0.6563(7) 0.5599(2) 0.028(2) Uani 1 1 d . . . . .
C57 C 0.5615(4) 0.6370(7) 0.5960(3) 0.034(2) Uani 1 1 d . . . . .
H57A H 0.551560 0.655382 0.622082 0.052 Uiso 1 1 calc GR . . . .
H57B H 0.599001 0.681211 0.592760 0.052 Uiso 1 1 calc GR . . . .
H57C H 0.574411 0.561998 0.596543 0.052 Uiso 1 1 calc GR . . . .
C58 C 0.4924(4) 0.7536(7) 0.5394(3) 0.031(2) Uani 1 1 d . . . . .
H58 H 0.525361 0.807364 0.549658 0.037 Uiso 1 1 calc R . . . .
C59 C 0.4386(5) 0.7744(7) 0.5044(3) 0.037(2) Uani 1 1 d . . . . .
C60 C 0.4331(5) 0.8802(7) 0.4812(3) 0.046(3) Uani 1 1 d . . . . .
H60A H 0.418828 0.935822 0.497399 0.070 Uiso 1 1 calc GR . . . .
H60B H 0.399492 0.873810 0.453841 0.070 Uiso 1 1 calc GR . . . .
H60C H 0.477343 0.898718 0.477499 0.070 Uiso 1 1 calc GR . . . .
C61 C 0.3909(5) 0.6958(7) 0.4898(3) 0.038(2) Uani 1 1 d . . . . .
H61 H 0.354268 0.708561 0.465577 0.045 Uiso 1 1 calc R . . . .
C62 C 0.3954(4) 0.5970(7) 0.5103(3) 0.031(2) Uani 1 1 d . . . . .
C63 C 0.3411(5) 0.5158(7) 0.4937(3) 0.047(3) Uani 1 1 d . . . . .
H63A H 0.359857 0.456848 0.481371 0.070 Uiso 1 1 calc GR . . . .
H63B H 0.303480 0.548363 0.472413 0.070 Uiso 1 1 calc GR . . . .
H63C H 0.324553 0.489075 0.516554 0.070 Uiso 1 1 calc GR . . . .
C64 C 0.2512(5) 0.4609(7) 0.6757(3) 0.045(3) Uani 1 1 d . . . . .
C65 C 0.1928(5) 0.4817(8) 0.6443(4) 0.059(3) Uani 1 1 d . . . . .
C66 C 0.1717(6) 0.4179(9) 0.6045(4) 0.091(5) Uani 1 1 d . . . . .
H66A H 0.210418 0.410475 0.593025 0.137 Uiso 1 1 calc GR . . . .
H66B H 0.134526 0.454452 0.584159 0.137 Uiso 1 1 calc GR . . . .
H66C H 0.156415 0.347420 0.610330 0.137 Uiso 1 1 calc GR . . . .
C67 C 0.1581(14) 0.569(2) 0.6595(11) 0.059(3) Uani 0.51(3) 1 d . . P A 1
H67 H 0.115594 0.590259 0.641407 0.070 Uiso 0.51(3) 1 calc R . P A 1
C67A C 0.1465(14) 0.567(2) 0.6401(10) 0.059(3) Uani 0.49(3) 1 d . . P A 2
H67A H 0.108755 0.577951 0.616266 0.070 Uiso 0.49(3) 1 calc R . P A 2
C68 C 0.1810(13) 0.625(2) 0.6985(11) 0.059(3) Uani 0.51(3) 1 d . . P A 1
C68A C 0.1622(13) 0.6332(18) 0.6741(10) 0.044(6) Uani 0.49(3) 1 d . . P A 2
C69 C 0.1397(13) 0.7239(16) 0.7049(10) 0.056(3) Uani 0.51(3) 1 d . . P A 1
H69A H 0.158219 0.787575 0.695341 0.084 Uiso 0.51(3) 1 calc GR . P A 1
H69B H 0.142897 0.731335 0.734609 0.084 Uiso 0.51(3) 1 calc GR . P A 1
H69C H 0.091970 0.715231 0.688920 0.084 Uiso 0.51(3) 1 calc GR . P A 1
C69A C 0.1192(11) 0.7327(14) 0.6739(10) 0.044(6) Uani 0.49(3) 1 d . . P A 2
H69D H 0.149158 0.793455 0.684038 0.066 Uiso 0.49(3) 1 calc GR . P A 2
H69E H 0.089980 0.721371 0.692115 0.066 Uiso 0.49(3) 1 calc GR . P A 2
H69F H 0.091005 0.746852 0.645426 0.066 Uiso 0.49(3) 1 calc GR . P A 2
C70 C 0.2388(13) 0.596(2) 0.7255(8) 0.040(7) Uani 0.51(3) 1 d . . P A 1
H70 H 0.256213 0.629139 0.751836 0.048 Uiso 0.51(3) 1 calc R . P A 1
C70A C 0.2167(19) 0.608(3) 0.7073(11) 0.056(3) Uani 0.49(3) 1 d . . P A 2
H70A H 0.222897 0.654093 0.730642 0.067 Uiso 0.49(3) 1 calc R . P A 2
C71 C 0.2701(6) 0.5173(8) 0.7133(4) 0.056(3) Uani 1 1 d . . . . .
C72 C 0.3301(6) 0.4869(9) 0.7485(3) 0.073(4) Uani 1 1 d . . . . .
H72A H 0.326198 0.412156 0.755672 0.110 Uiso 1 1 calc GR . . . .
H72B H 0.331691 0.531442 0.772814 0.110 Uiso 1 1 calc GR . . . .
H72C H 0.371718 0.497129 0.740222 0.110 Uiso 1 1 calc GR . . . .
B1 B 0.5354(7) 0.3375(9) 0.7884(4) 0.048(3) Uani 1 1 d . . . . .
B2 B 0.3746(5) 0.8723(8) 0.7274(3) 0.0279(17) Uani 1 1 d D . . . .
B3 B 0.4512(6) 0.2988(8) 0.6488(3) 0.0279(17) Uani 1 1 d . . . . .
H3C H 0.485(3) 0.213(5) 0.6512(19) 0.016(18) Uiso 1 1 d . . . . .
H2A H 0.346(5) 0.895(8) 0.754(3) 0.10(4) Uiso 1 1 d . . . . .
H2B H 0.392(3) 0.796(2) 0.7321(18) 0.006(17) Uiso 1 1 d D . . . .
H H 0.445(3) 0.639(5) 0.6413(18) 0.007 Uiso 1 1 d . . . . .
HA H 0.383(3) 0.620(4) 0.6796(18) 0.007 Uiso 1 1 d . . . . .
H1A H 0.551(4) 0.274(6) 0.811(2) 0.03(2) Uiso 1 1 d . . . . .
HB H 0.470(3) 0.507(5) 0.7114(19) 0.013(18) Uiso 1 1 d . . . . .
HC H 0.528(3) 0.525(5) 0.6725(19) 0.015(18) Uiso 1 1 d . . . . .
H3D H 0.480(6) 0.359(9) 0.666(3) 0.11(4) Uiso 1 1 d . . . . .
H1B H 0.480(4) 0.332(6) 0.765(3) 0.06(3) Uiso 1 1 d . . . . .
HD H 0.5354(11) 0.695(3) 0.7003(15) 0.007 Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Ta1 Ta2 2.8839(5) . ?
Ta1 Ta3 2.6265(5) . ?
Ta1 C1 2.285(10) . ?
Ta1 C2 2.321(9) . ?
Ta1 C3 2.273(9) . ?
Ta2 Ta3 2.8156(5) . ?
Ta2 C25 2.222(9) . ?
Ta2 C26 2.342(9) . ?
Ta3 C49 2.242(8) . ?
Ta3 C50 2.248(9) . ?
N1 C1 1.336(12) . ?
N1 C7 1.388(10) . ?
N1 C8 1.420(11) . ?
N2 C1 1.370(11) . ?
N2 C6 1.334(11) . ?
N2 B1 1.550(14) . ?
N3 C2 1.353(10) . ?
N3 C5 1.384(12) . ?
N3 B1 1.541(14) . ?
N4 C2 1.380(11) . ?
N4 C4 1.385(12) . ?
N4 C16 1.428(11) . ?
N5 C25 1.382(11) . ?
N5 C27 1.410(11) . ?
N5 C40 1.428(12) . ?
N6 C25 1.367(11) . ?
N6 C28 1.379(10) . ?
N6 B2 1.513(13) . ?
N7 C26 1.340(10) . ?
N7 C29 1.373(11) . ?
N7 B2 1.547(12) . ?
N8 C26 1.397(10) . ?
N8 C30 1.402(10) . ?
N8 C31 1.437(11) . ?
N9 C50 1.372(11) . ?
N9 C51 1.372(10) . ?
N9 C64 1.440(11) . ?
N10 C50 1.357(10) . ?
N10 C52 1.389(10) . ?
N10 B3 1.542(12) . ?
N11 C49 1.363(10) . ?
N11 C53 1.378(10) . ?
N11 B3 1.552(11) . ?
N12 C49 1.397(10) . ?
N12 C54 1.385(10) . ?
N12 C55 1.442(10) . ?
C3 C15 1.499(12) . ?
C4 C5 1.340(13) . ?
C6 C7 1.375(13) . ?
C8 C9 1.414(13) . ?
C8 C15 1.408(11) . ?
C9 C10 1.530(12) . ?
C9 C11 1.396(13) . ?
C11 C12 1.368(12) . ?
C12 C13 1.486(12) . ?
C12 C14 1.413(13) . ?
C14 C15 1.400(12) . ?
C16 C17 1.394(13) . ?
C16 C23 1.421(13) . ?
C17 C18 1.523(13) . ?
C17 C19 1.404(11) . ?
C19 C20 1.386(12) . ?
C20 C21 1.501(12) . ?
C20 C22 1.375(12) . ?
C22 C23 1.378(12) . ?
C23 C24 1.504(12) . ?
C27 C28 1.345(13) . ?
C29 C30 1.316(12) . ?
C31 C32 1.379(13) . ?
C31 C38 1.392(13) . ?
C32 C33 1.488(14) . ?
C32 C34 1.419(13) . ?
C34 C35 1.381(15) . ?
C35 C36 1.528(13) . ?
C35 C37 1.360(15) . ?
C37 C38 1.423(13) . ?
C38 C39 1.502(13) . ?
C40 C41 1.380(12) . ?
C40 C47 1.426(12) . ?
C41 C42 1.478(13) . ?
C41 C43 1.388(13) . ?
C43 C44 1.384(13) . ?
C44 C45 1.500(14) . ?
C44 C46 1.391(12) . ?
C46 C47 1.389(13) . ?
C47 C48 1.516(11) . ?
C51 C52 1.338(12) . ?
C53 C54 1.353(11) . ?
C55 C56 1.376(11) . ?
C55 C62 1.376(11) . ?
C56 C57 1.506(11) . ?
C56 C58 1.392(11) . ?
C58 C59 1.386(11) . ?
C59 C60 1.529(11) . ?
C59 C61 1.381(12) . ?
C61 C62 1.410(11) . ?
C62 C63 1.498(11) . ?
C64 C65 1.376(14) . ?
C64 C71 1.400(14) . ?
C65 C66 1.509(15) . ?
C65 C67 1.47(3) . ?
C65 C67A 1.42(3) . ?
C67 C68 1.44(4) . ?
C67A C68A 1.37(4) . ?
C68 C69 1.56(3) . ?
C68 C70 1.32(3) . ?
C68A C69A 1.53(3) . ?
C68A C70A 1.37(4) . ?
C70 C71 1.30(3) . ?
C70A C71 1.56(4) . ?
C71 C72 1.491(14) . ?

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
Ta3 Ta1 Ta2 61.246(13) . . ?
C1 Ta1 Ta2 154.4(2) . . ?
C1 Ta1 Ta3 93.6(2) . . ?
C1 Ta1 C2 80.7(3) . . ?
C2 Ta1 Ta2 115.2(2) . . ?
C2 Ta1 Ta3 120.2(2) . . ?
C3 Ta1 Ta2 117.8(2) . . ?
C3 Ta1 Ta3 128.7(2) . . ?
C3 Ta1 C1 72.7(3) . . ?
C3 Ta1 C2 106.3(3) . . ?
Ta3 Ta2 Ta1 54.865(12) . . ?
C25 Ta2 Ta1 109.5(2) . . ?
C25 Ta2 Ta3 163.0(2) . . ?
C25 Ta2 C26 80.3(3) . . ?
C26 Ta2 Ta1 166.2(2) . . ?
C26 Ta2 Ta3 116.3(2) . . ?
Ta1 Ta3 Ta2 63.890(13) . . ?
C49 Ta3 Ta1 128.1(2) . . ?
C49 Ta3 Ta2 123.8(2) . . ?
C49 Ta3 C50 88.1(3) . . ?
C50 Ta3 Ta1 130.1(2) . . ?
C50 Ta3 Ta2 128.0(2) . . ?
C1 N1 C7 111.5(8) . . ?
C1 N1 C8 124.1(8) . . ?
C7 N1 C8 124.4(8) . . ?
C1 N2 B1 124.0(8) . . ?
C6 N2 C1 110.3(9) . . ?
C6 N2 B1 125.6(9) . . ?
C2 N3 C5 109.2(8) . . ?
C2 N3 B1 129.4(8) . . ?
C5 N3 B1 121.2(8) . . ?
C2 N4 C4 109.3(8) . . ?
C2 N4 C16 129.4(8) . . ?
C4 N4 C16 121.2(8) . . ?
C25 N5 C27 109.4(8) . . ?
C25 N5 C40 125.0(8) . . ?
C27 N5 C40 125.5(8) . . ?
C25 N6 C28 110.8(8) . . ?
C25 N6 B2 112.9(7) . . ?
C28 N6 B2 134.2(8) . . ?
C26 N7 C29 112.9(8) . . ?
C26 N7 B2 116.9(7) . . ?
C29 N7 B2 129.2(8) . . ?
C26 N8 C30 108.5(7) . . ?
C26 N8 C31 131.1(7) . . ?
C30 N8 C31 120.4(8) . . ?
C50 N9 C51 110.8(7) . . ?
C50 N9 C64 123.0(7) . . ?
C51 N9 C64 126.0(8) . . ?
C50 N10 C52 110.9(7) . . ?
C50 N10 B3 115.3(7) . . ?
C52 N10 B3 133.7(8) . . ?
C49 N11 C53 111.4(7) . . ?
C49 N11 B3 114.8(7) . . ?
C53 N11 B3 133.7(7) . . ?
C49 N12 C55 127.1(7) . . ?
C54 N12 C49 109.4(7) . . ?
C54 N12 C55 123.5(7) . . ?
N1 C1 Ta1 126.8(7) . . ?
N1 C1 N2 105.1(8) . . ?
N2 C1 Ta1 127.7(7) . . ?
N3 C2 Ta1 123.4(6) . . ?
N3 C2 N4 106.0(8) . . ?
N4 C2 Ta1 130.5(6) . . ?
C15 C3 Ta1 115.9(6) . . ?
C5 C4 N4 106.9(9) . . ?
C4 C5 N3 108.6(9) . . ?
N2 C6 C7 108.8(9) . . ?
C6 C7 N1 104.3(9) . . ?
C9 C8 N1 120.7(8) . . ?
C15 C8 N1 118.3(9) . . ?
C15 C8 C9 120.9(9) . . ?
C8 C9 C10 121.7(9) . . ?
C11 C9 C8 117.9(9) . . ?
C11 C9 C10 120.3(9) . . ?
C12 C11 C9 123.3(10) . . ?
C11 C12 C13 123.0(10) . . ?
C11 C12 C14 117.3(9) . . ?
C14 C12 C13 119.6(9) . . ?
C15 C14 C12 122.6(8) . . ?
C8 C15 C3 119.3(8) . . ?
C14 C15 C3 123.2(8) . . ?
C14 C15 C8 117.5(9) . . ?
C17 C16 N4 119.2(10) . . ?
C17 C16 C23 122.4(9) . . ?
C23 C16 N4 117.6(10) . . ?
C16 C17 C18 122.0(8) . . ?
C16 C17 C19 116.8(9) . . ?
C19 C17 C18 121.2(9) . . ?
C20 C19 C17 122.7(9) . . ?
C19 C20 C21 120.0(8) . . ?
C22 C20 C19 117.7(8) . . ?
C22 C20 C21 122.3(9) . . ?
C20 C22 C23 123.9(9) . . ?
C16 C23 C24 120.6(9) . . ?
C22 C23 C16 116.4(9) . . ?
C22 C23 C24 123.0(10) . . ?
N5 C25 Ta2 142.8(7) . . ?
N6 C25 Ta2 111.7(6) . . ?
N6 C25 N5 104.9(8) . . ?
N7 C26 Ta2 106.8(6) . . ?
N7 C26 N8 103.6(7) . . ?
N8 C26 Ta2 149.6(6) . . ?
C28 C27 N5 106.9(8) . . ?
C27 C28 N6 107.9(9) . . ?
C30 C29 N7 106.6(8) . . ?
C29 C30 N8 108.4(8) . . ?
C32 C31 N8 120.4(9) . . ?
C32 C31 C38 122.9(9) . . ?
C38 C31 N8 116.0(9) . . ?
C31 C32 C33 121.9(9) . . ?
C31 C32 C34 116.5(11) . . ?
C34 C32 C33 121.6(10) . . ?
C35 C34 C32 122.5(11) . . ?
C34 C35 C36 121.4(13) . . ?
C37 C35 C34 118.8(10) . . ?
C37 C35 C36 119.8(12) . . ?
C35 C37 C38 121.6(12) . . ?
C31 C38 C37 117.4(11) . . ?
C31 C38 C39 123.9(9) . . ?
C37 C38 C39 118.6(10) . . ?
C41 C40 N5 118.4(9) . . ?
C41 C40 C47 121.4(10) . . ?
C47 C40 N5 120.2(8) . . ?
C40 C41 C42 121.0(10) . . ?
C40 C41 C43 117.2(9) . . ?
C43 C41 C42 121.5(9) . . ?
C44 C43 C41 124.2(10) . . ?
C43 C44 C45 121.4(10) . . ?
C43 C44 C46 117.3(10) . . ?
C46 C44 C45 121.4(10) . . ?
C47 C46 C44 121.8(9) . . ?
C40 C47 C48 121.3(9) . . ?
C46 C47 C40 118.2(9) . . ?
C46 C47 C48 120.6(9) . . ?
N11 C49 Ta3 108.4(6) . . ?
N11 C49 N12 104.4(7) . . ?
N12 C49 Ta3 145.7(6) . . ?
N9 C50 Ta3 147.4(6) . . ?
N10 C50 Ta3 108.1(6) . . ?
N10 C50 N9 104.0(7) . . ?
C52 C51 N9 107.5(8) . . ?
C51 C52 N10 106.8(8) . . ?
C54 C53 N11 107.0(8) . . ?
C53 C54 N12 107.9(8) . . ?
C56 C55 N12 119.9(8) . . ?
C56 C55 C62 123.1(8) . . ?
C62 C55 N12 116.8(8) . . ?
C55 C56 C57 123.5(8) . . ?
C55 C56 C58 117.6(8) . . ?
C58 C56 C57 118.8(8) . . ?
C59 C58 C56 121.9(8) . . ?
C58 C59 C60 121.3(8) . . ?
C61 C59 C58 118.5(8) . . ?
C61 C59 C60 120.2(8) . . ?
C59 C61 C62 121.3(8) . . ?
C55 C62 C61 117.5(8) . . ?
C55 C62 C63 123.6(8) . . ?
C61 C62 C63 118.9(8) . . ?
C65 C64 N9 118.8(9) . . ?
C65 C64 C71 123.3(10) . . ?
C71 C64 N9 117.9(10) . . ?
C64 C65 C66 122.9(10) . . ?
C64 C65 C67 106.2(16) . . ?
C64 C65 C67A 129.3(17) . . ?
C67 C65 C66 130.8(16) . . ?
C67A C65 C66 107.5(16) . . ?
C68 C67 C65 128(2) . . ?
C68A C67A C65 113(2) . . ?
C67 C68 C69 118(2) . . ?
C70 C68 C67 119(2) . . ?
C70 C68 C69 123(2) . . ?
C67A C68A C69A 120(2) . . ?
C67A C68A C70A 119(2) . . ?
C70A C68A C69A 122(3) . . ?
C71 C70 C68 115(2) . . ?
C68A C70A C71 131(3) . . ?
C64 C71 C70A 104.6(16) . . ?
C64 C71 C72 122.3(10) . . ?
C70 C71 C64 129.0(16) . . ?
C70 C71 C72 108.5(16) . . ?
C72 C71 C70A 133.1(17) . . ?
N3 B1 N2 107.6(9) . . ?
N6 B2 N7 108.6(7) . . ?
N10 B3 N11 113.6(7) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.617 0.500 932.7 189.8 ?
2 0.500 -0.854 1.000 932.7 189.8 ?


_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene, hexane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jif007
_database_code_depnum_ccdc_archive 'CCDC 1950578'
loop_
_audit_author_name
_audit_author_address
'Jade I. Fostvedt'
;University of California, Berkeley
United States of America
;
_audit_update_record             
;
2019-08-31 deposited with the CCDC.	2019-10-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT356_jif007              
;
PROBLEM: Short  X-BH3 distance      B1       - H1D      .       0.99 Ang.
RESPONSE: This H atom was located explicitly in the Fourier difference map and allowed to freely refine. 
;
_vrf_PLAT356_jif007_2            
;
PROBLEM: Short  X-BH3 distance      B1       - H1E      .       0.99 Ang.
RESPONSE: This H atom was located explicitly in the Fourier difference map and allowed to freely refine. 
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
(Bis(3-(2,4,6-trimethylphenyl)-imidazole-2-ylidene)dihydrido)boron-tetramethyl-tantalum(V)
_chemical_name_common            ?
_chemical_melting_point          '336 (decomp)'
_chemical_formula_moiety         'C28 H40 B N4 Ta, C7 H8'
_chemical_formula_sum            'C35 H48 B N4 Ta'
_chemical_formula_weight         716.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017 'Calculated using XDISP in WinGX (Farrugia, 1999)'
H H 0.0000 0.0000 'Calculated using XDISP in WinGX (Farrugia, 1999)'
B B 0.0017 0.0007 'Calculated using XDISP in WinGX (Farrugia, 1999)'
N N 0.0065 0.0035 'Calculated using XDISP in WinGX (Farrugia, 1999)'
Ta Ta -0.7109 6.8244 'Calculated using XDISP in WinGX (Farrugia, 1999)'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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.
;

loop_
_space_group_symop_operation_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'

_cell_length_a                   39.4861(15)
_cell_length_b                   8.8759(4)
_cell_length_c                   9.4907(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3326.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    35426
_cell_measurement_theta_min      2.116
_cell_measurement_theta_max      28.331

_exptl_crystal_description       tablet
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_F_000             1456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    3.528
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6387
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7288
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Advanced Light Source, station 12.2.1'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_measurement_device_type  'Bruker D8 with PHOTON-II CPAD detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_detector_area_resol_mean 10.42
_diffrn_reflns_number            35426
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.116
_diffrn_reflns_theta_max         28.331
_diffrn_reflns_theta_full        25.930
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7676
_reflns_number_gt                7115
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.880
_reflns_Friedel_fraction_max     0.993
_reflns_Friedel_fraction_full    0.993

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3 Bruker, Madison WI'
_computing_cell_refinement       'SAINT V8.38A Bruker, Madison WI'
_computing_data_reduction        'SAINT V8.38A Bruker, Madison WI'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0099P)²+1.4833P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3045 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.041(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7676
_refine_ls_number_parameters     381
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0243
_refine_ls_wR_factor_ref         0.0533
_refine_ls_wR_factor_gt          0.0523
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ta1 Ta 0.64941(2) 0.51139(2) 0.66758(6) 0.01663(5) Uani 1 1 d . . . . .
C4 C 0.69390(12) 0.6142(6) 0.5662(5) 0.0266(11) Uani 1 1 d . . . . .
H4A H 0.6969 0.7171 0.6014 0.040 Uiso 1 1 calc R U . . .
H4B H 0.6905 0.6168 0.4639 0.040 Uiso 1 1 calc R U . . .
H4C H 0.7141 0.5545 0.5880 0.040 Uiso 1 1 calc R U . . .
N4 N 0.60826(9) 0.2136(4) 0.8395(4) 0.0172(8) Uani 1 1 d . . . . .
C1 C 0.62408(11) 0.6078(5) 0.8501(5) 0.0200(10) Uani 1 1 d . . . . .
H1A H 0.5995 0.6052 0.8355 0.030 Uiso 1 1 calc R U . . .
H1B H 0.6314 0.7124 0.8627 0.030 Uiso 1 1 calc R U . . .
H1C H 0.6299 0.5493 0.9343 0.030 Uiso 1 1 calc R U . . .
C9 C 0.74045(11) 0.3287(5) 0.8631(5) 0.0196(9) Uani 1 1 d . . . . .
H9 H 0.7562 0.2481 0.8586 0.023 Uiso 1 1 calc R U . . .
C8 C 0.64836(12) 0.0461(6) 0.8133(6) 0.0268(11) Uani 1 1 d . . . . .
H8 H 0.6611 -0.0446 0.8148 0.032 Uiso 1 1 calc R U . . .
C30 C 0.45542(13) 0.1443(6) 0.5230(7) 0.0355(14) Uani 1 1 d . . . . .
C3 C 0.62211(12) 0.3926(6) 0.5003(5) 0.0268(11) Uani 1 1 d . . . . .
H3A H 0.6261 0.2840 0.5089 0.040 Uiso 1 1 calc R U . . .
H3B H 0.6302 0.4276 0.4083 0.040 Uiso 1 1 calc R U . . .
H3C H 0.5978 0.4129 0.5089 0.040 Uiso 1 1 calc R U . . .
C32 C 0.42147(15) 0.2039(8) 0.7258(6) 0.0367(15) Uani 1 1 d . . . . .
H32 H 0.4063 0.2716 0.7710 0.044 Uiso 1 1 calc R U . . .
C7 C 0.61692(12) 0.0654(5) 0.8649(6) 0.0247(10) Uani 1 1 d . . . . .
H7 H 0.6033 -0.0085 0.9101 0.030 Uiso 1 1 calc R U . . .
N2 N 0.71022(9) 0.3387(4) 0.7901(4) 0.0172(8) Uani 1 1 d . . . . .
N1 N 0.71479(9) 0.5402(4) 0.9147(4) 0.0163(8) Uani 1 1 d . . . . .
C35 C 0.46504(18) 0.0104(7) 0.5930(13) 0.059(3) Uani 1 1 d . . . . .
H35 H 0.4799 -0.0590 0.5483 0.071 Uiso 1 1 calc R U . . .
N3 N 0.65848(9) 0.1812(4) 0.7582(4) 0.0183(8) Uani 1 1 d . . . . .
B1 B 0.69145(12) 0.2348(6) 0.6882(6) 0.0199(12) Uani 1 1 d . . . . .
H1D H 0.7058 0.1470 0.6645 0.024 Uiso 1 1 calc R U . . .
H1E H 0.6862 0.2896 0.6000 0.024 Uiso 1 1 calc R U . . .
C34 C 0.4527(2) -0.0193(8) 0.7282(12) 0.054(3) Uani 1 1 d . . . . .
H34 H 0.4597 -0.1085 0.7753 0.065 Uiso 1 1 calc R U . . .
C6 C 0.69430(11) 0.4684(5) 0.8212(5) 0.0161(9) Uani 1 1 d . . . . .
C10 C 0.74335(11) 0.4533(5) 0.9413(5) 0.0208(10) Uani 1 1 d . . . . .
H10 H 0.7615 0.4778 1.0031 0.025 Uiso 1 1 calc R U . . .
C21 C 0.72089(11) 0.8122(5) 0.9510(5) 0.0201(10) Uani 1 1 d . . . . .
C33 C 0.43097(18) 0.0754(8) 0.7936(8) 0.0518(18) Uani 1 1 d . . . . .
H33 H 0.4225 0.0528 0.8850 0.062 Uiso 1 1 calc R U . . .
C12 C 0.56854(11) 0.3342(5) 1.0027(5) 0.0182(9) Uani 1 1 d . . . . .
C18 C 0.54932(11) 0.2513(5) 0.7714(5) 0.0175(9) Uani 1 1 d . . . . .
C11 C 0.57472(10) 0.2716(5) 0.8710(5) 0.0153(9) Uani 1 1 d . . . . .
C20 C 0.70690(11) 0.6765(5) 0.9912(5) 0.0163(9) Uani 1 1 d . . . . .
C31 C 0.43327(13) 0.2379(7) 0.5937(6) 0.0267(12) Uani 1 1 d . . . . .
H31 H 0.4260 0.3283 0.5496 0.032 Uiso 1 1 calc R U . . .
C28 C 0.67437(11) 0.5145(5) 1.1620(12) 0.0255(9) Uani 1 1 d . . . . .
H28A H 0.6697 0.4476 1.0822 0.038 Uiso 1 1 calc R U . . .
H28B H 0.6537 0.5278 1.2179 0.038 Uiso 1 1 calc R U . . .
H28C H 0.6921 0.4701 1.2210 0.038 Uiso 1 1 calc R U . . .
C26 C 0.67695(10) 0.7954(5) 1.1803(7) 0.0239(9) Uani 1 1 d . . . . .
H26 H 0.6622 0.7889 1.2592 0.029 Uiso 1 1 calc R U . . .
C24 C 0.68914(12) 0.9348(6) 1.1386(5) 0.0265(13) Uani 1 1 d . . . . .
C17 C 0.51685(11) 0.3053(5) 0.8049(5) 0.0188(9) Uani 1 1 d . . . . .
H17 H 0.4990 0.2936 0.7385 0.023 Uiso 1 1 calc R U . . .
C23 C 0.71152(13) 0.9405(5) 1.0281(6) 0.0266(11) Uani 1 1 d . . . . .
H23 H 0.7210 1.0350 1.0028 0.032 Uiso 1 1 calc R U . . .
C19 C 0.55456(12) 0.1686(5) 0.6351(4) 0.0215(11) Uani 1 1 d . . . . .
H19A H 0.5788 0.1665 0.6124 0.032 Uiso 1 1 calc R U . . .
H19B H 0.5422 0.2202 0.5596 0.032 Uiso 1 1 calc R U . . .
H19C H 0.5461 0.0653 0.6443 0.032 Uiso 1 1 calc R U . . .
C15 C 0.51024(11) 0.3751(5) 0.9320(5) 0.0193(9) Uani 1 1 d . . . . .
C14 C 0.53608(12) 0.3872(5) 1.0304(5) 0.0212(10) Uani 1 1 d . . . . .
H14 H 0.5315 0.4328 1.1189 0.025 Uiso 1 1 calc R U . . .
C16 C 0.47497(13) 0.4321(7) 0.9661(6) 0.0349(13) Uani 1 1 d . . . . .
H16A H 0.4746 0.4728 1.0620 0.052 Uiso 1 1 calc R U . . .
H16B H 0.4588 0.3488 0.9589 0.052 Uiso 1 1 calc R U . . .
H16C H 0.4687 0.5115 0.8992 0.052 Uiso 1 1 calc R U . . .
C27 C 0.68598(11) 0.6644(5) 1.1082(5) 0.0182(9) Uani 1 1 d . . . . .
C13 C 0.59488(12) 0.3380(6) 1.1175(5) 0.0262(11) Uani 1 1 d . . . . .
H13A H 0.5926 0.2482 1.1769 0.039 Uiso 1 1 calc R U . . .
H13B H 0.5917 0.4285 1.1752 0.039 Uiso 1 1 calc R U . . .
H13C H 0.6175 0.3397 1.0752 0.039 Uiso 1 1 calc R U . . .
C25 C 0.67825(16) 1.0761(7) 1.2148(7) 0.0429(16) Uani 1 1 d . . . . .
H25A H 0.6892 1.1637 1.1715 0.064 Uiso 1 1 calc R U . . .
H25B H 0.6849 1.0694 1.3141 0.064 Uiso 1 1 calc R U . . .
H25C H 0.6536 1.0868 1.2083 0.064 Uiso 1 1 calc R U . . .
C2 C 0.62401(13) 0.7072(6) 0.5740(6) 0.0277(11) Uani 1 1 d . . . . .
H2A H 0.5995 0.6981 0.5874 0.042 Uiso 1 1 calc R U . . .
H2B H 0.6291 0.7116 0.4730 0.042 Uiso 1 1 calc R U . . .
H2C H 0.6321 0.7995 0.6196 0.042 Uiso 1 1 calc R U . . .
C5 C 0.63429(11) 0.2861(5) 0.7729(5) 0.0157(9) Uani 1 1 d . . . . .
C22 C 0.74628(13) 0.8250(6) 0.8335(6) 0.0301(12) Uani 1 1 d . . . . .
H22A H 0.7692 0.8155 0.8720 0.045 Uiso 1 1 calc R U . . .
H22B H 0.7439 0.9231 0.7874 0.045 Uiso 1 1 calc R U . . .
H22C H 0.7423 0.7446 0.7646 0.045 Uiso 1 1 calc R U . . .
C29 C 0.46712(17) 0.1842(9) 0.3787(8) 0.060(2) Uani 1 1 d . . . . .
H29A H 0.4476 0.2140 0.3211 0.090 Uiso 1 1 calc R U . . .
H29B H 0.4782 0.0968 0.3357 0.090 Uiso 1 1 calc R U . . .
H29C H 0.4832 0.2681 0.3841 0.090 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Ta1 C1 2.176(5) . ?
Ta1 C3 2.190(5) . ?
Ta1 C2 2.195(5) . ?
Ta1 C4 2.201(5) . ?
Ta1 C5 2.314(5) . ?
Ta1 C6 2.327(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
N4 C5 1.368(6) . ?
N4 C7 1.380(6) . ?
N4 C11 1.452(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C9 C10 1.337(7) . ?
C9 N2 1.383(5) . ?
C9 H9 0.9500 . ?
C8 C7 1.346(7) . ?
C8 N3 1.368(6) . ?
C8 H8 0.9500 . ?
C30 C31 1.380(8) . ?
C30 C35 1.413(10) . ?
C30 C29 1.488(9) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C32 C33 1.363(9) . ?
C32 C31 1.371(7) . ?
C32 H32 0.9500 . ?
C7 H7 0.9500 . ?
N2 C6 1.344(6) . ?
N2 B1 1.528(6) . ?
N1 C6 1.360(6) . ?
N1 C10 1.389(6) . ?
N1 C20 1.445(6) . ?
C35 C34 1.399(11) . ?
C35 H35 0.9500 . ?
N3 C5 1.341(6) . ?
N3 B1 1.537(6) . ?
B1 H1D 0.9900 . ?
B1 H1E 0.9900 . ?
C34 C33 1.351(13) . ?
C34 H34 0.9500 . ?
C10 H10 0.9500 . ?
C21 C20 1.379(6) . ?
C21 C23 1.403(7) . ?
C21 C22 1.504(7) . ?
C33 H33 0.9500 . ?
C12 C11 1.389(6) . ?
C12 C14 1.390(6) . ?
C12 C13 1.507(6) . ?
C18 C11 1.390(6) . ?
C18 C17 1.406(6) . ?
C18 C19 1.501(6) . ?
C20 C27 1.388(6) . ?
C31 H31 0.9500 . ?
C28 C27 1.497(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C26 C24 1.385(7) . ?
C26 C27 1.396(7) . ?
C26 H26 0.9500 . ?
C24 C23 1.372(7) . ?
C24 C25 1.510(7) . ?
C17 C15 1.382(7) . ?
C17 H17 0.9500 . ?
C23 H23 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C15 C14 1.387(6) . ?
C15 C16 1.516(6) . ?
C14 H14 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?

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
C1 Ta1 C3 122.71(17) . . ?
C1 Ta1 C2 78.50(19) . . ?
C3 Ta1 C2 82.1(2) . . ?
C1 Ta1 C4 123.50(19) . . ?
C3 Ta1 C4 106.00(19) . . ?
C2 Ta1 C4 81.91(19) . . ?
C1 Ta1 C5 82.96(17) . . ?
C3 Ta1 C5 76.70(17) . . ?
C2 Ta1 C5 137.85(18) . . ?
C4 Ta1 C5 138.86(18) . . ?
C1 Ta1 C6 85.17(16) . . ?
C3 Ta1 C6 138.62(19) . . ?
C2 Ta1 C6 137.04(18) . . ?
C4 Ta1 C6 74.58(17) . . ?
C5 Ta1 C6 77.52(15) . . ?
Ta1 C4 H4A 109.5 . . ?
Ta1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Ta1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 N4 C7 110.1(4) . . ?
C5 N4 C11 127.9(4) . . ?
C7 N4 C11 121.9(4) . . ?
Ta1 C1 H1A 109.5 . . ?
Ta1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Ta1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C10 C9 N2 107.4(4) . . ?
C10 C9 H9 126.3 . . ?
N2 C9 H9 126.3 . . ?
C7 C8 N3 107.3(4) . . ?
C7 C8 H8 126.4 . . ?
N3 C8 H8 126.4 . . ?
C31 C30 C35 116.6(7) . . ?
C31 C30 C29 120.1(6) . . ?
C35 C30 C29 123.3(7) . . ?
Ta1 C3 H3A 109.5 . . ?
Ta1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Ta1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C33 C32 C31 121.5(7) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C8 C7 N4 106.6(4) . . ?
C8 C7 H7 126.7 . . ?
N4 C7 H7 126.7 . . ?
C6 N2 C9 110.4(4) . . ?
C6 N2 B1 115.4(4) . . ?
C9 N2 B1 134.2(4) . . ?
C6 N1 C10 109.9(4) . . ?
C6 N1 C20 126.3(4) . . ?
C10 N1 C20 123.3(4) . . ?
C34 C35 C30 119.8(8) . . ?
C34 C35 H35 120.1 . . ?
C30 C35 H35 120.1 . . ?
C5 N3 C8 111.2(4) . . ?
C5 N3 B1 115.7(4) . . ?
C8 N3 B1 133.2(4) . . ?
N2 B1 N3 108.9(4) . . ?
N2 B1 H1D 109.9 . . ?
N3 B1 H1D 109.9 . . ?
N2 B1 H1E 109.9 . . ?
N3 B1 H1E 109.9 . . ?
H1D B1 H1E 108.3 . . ?
C33 C34 C35 121.7(8) . . ?
C33 C34 H34 119.1 . . ?
C35 C34 H34 119.1 . . ?
N2 C6 N1 105.5(4) . . ?
N2 C6 Ta1 111.0(3) . . ?
N1 C6 Ta1 141.8(3) . . ?
C9 C10 N1 106.8(4) . . ?
C9 C10 H10 126.6 . . ?
N1 C10 H10 126.6 . . ?
C20 C21 C23 117.3(4) . . ?
C20 C21 C22 122.6(4) . . ?
C23 C21 C22 120.1(4) . . ?
C34 C33 C32 118.6(8) . . ?
C34 C33 H33 120.7 . . ?
C32 C33 H33 120.7 . . ?
C11 C12 C14 117.9(4) . . ?
C11 C12 C13 122.5(4) . . ?
C14 C12 C13 119.5(4) . . ?
C11 C18 C17 117.4(4) . . ?
C11 C18 C19 123.4(4) . . ?
C17 C18 C19 119.2(4) . . ?
C12 C11 C18 122.5(4) . . ?
C12 C11 N4 119.2(4) . . ?
C18 C11 N4 118.2(4) . . ?
C21 C20 C27 121.9(4) . . ?
C21 C20 N1 120.4(4) . . ?
C27 C20 N1 117.7(4) . . ?
C32 C31 C30 121.9(6) . . ?
C32 C31 H31 119.1 . . ?
C30 C31 H31 119.1 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C26 C27 121.0(5) . . ?
C24 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C23 C24 C26 118.4(5) . . ?
C23 C24 C25 121.2(5) . . ?
C26 C24 C25 120.4(5) . . ?
C15 C17 C18 121.5(4) . . ?
C15 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C24 C23 C21 122.6(5) . . ?
C24 C23 H23 118.7 . . ?
C21 C23 H23 118.7 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C15 C14 118.9(4) . . ?
C17 C15 C16 120.6(4) . . ?
C14 C15 C16 120.4(4) . . ?
C15 C14 C12 121.7(4) . . ?
C15 C14 H14 119.2 . . ?
C12 C14 H14 119.2 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C20 C27 C26 118.6(4) . . ?
C20 C27 C28 121.6(5) . . ?
C26 C27 C28 119.7(5) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Ta1 C2 H2A 109.5 . . ?
Ta1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Ta1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N3 C5 N4 104.9(4) . . ?
N3 C5 Ta1 111.8(3) . . ?
N4 C5 Ta1 143.2(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

_refine_diff_density_max         0.859
_refine_diff_density_min         -0.857
_refine_diff_density_rms         0.082


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene, hexane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive,Oxygen-sensitive,Pyrophoric
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jif006
_database_code_depnum_ccdc_archive 'CCDC 1950581'
loop_
_audit_author_name
_audit_author_address
'Jade I. Fostvedt'
;University of California, Berkeley
United States of America
;
_audit_update_record             
;
2019-08-31 deposited with the CCDC.	2019-10-10 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_jif006              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         21 Note  
RESPONSE: A suboptimal correction applied to the beamstop led to the 
exclusion of these 21 reflections. 
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
Bis[(bis(3-(2,4,6-trimethylphenyl)-imidazole-2-ylidene)dihydrido)boron-chlorido-tantalum(IV)]-tetrakis(μ-hydrido)
_chemical_name_common            ?
_chemical_melting_point          '439 (decomp)'
_chemical_formula_moiety         'C55 H68 B2 Cl2 N8 Ta2, C7 H8'
_chemical_formula_sum            'C55 H68 B2 Cl2 N8 Ta2'
_chemical_formula_weight         1295.59

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'
Cl Cl 0.1484 0.1585 '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'
Ta Ta -0.7052 6.5227 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.6448(3)
_cell_length_b                   17.7225(4)
_cell_length_c                   18.6699(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.747(2)
_cell_angle_gamma                90
_cell_volume                     5469.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    27791
_cell_measurement_theta_min      3.2950
_cell_measurement_theta_max      29.6950

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_F_000             2576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    4.140
_shelx_estimated_absorpt_T_min   0.491
_shelx_estimated_absorpt_T_max   0.789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.68207
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.37b (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating-anode X-Ray tube'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, Pilatus 200K'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            72862
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.180
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11163
_reflns_number_gt                9142
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0212P)²+6.5258P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11163
_refine_ls_number_parameters     667
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0268
_refine_ls_wR_factor_ref         0.0654
_refine_ls_wR_factor_gt          0.0621
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ta1 Ta 0.21103(2) 0.50161(2) 0.19080(2) 0.01234(4) Uani 1 1 d D . . . .
H H 0.185(2) 0.556(2) 0.2565(19) 0.026(10) Uiso 1 1 d . . . . .
HA H 0.293(2) 0.4411(19) 0.2377(17) 0.018(9) Uiso 1 1 d . . . . .
HB H 0.295(2) 0.562(2) 0.2565(19) 0.033(11) Uiso 1 1 d . . . . .
HC H 0.189(2) 0.451(2) 0.2729(14) 0.038(11) Uiso 1 1 d D . . . .
Ta2 Ta 0.27164(2) 0.50470(2) 0.32326(2) 0.01168(4) Uani 1 1 d . . . . .
Cl1 Cl 0.27483(5) 0.56618(5) 0.10423(4) 0.02310(17) Uani 1 1 d . . . . .
Cl2 Cl 0.20546(5) 0.56641(5) 0.40972(4) 0.02191(17) Uani 1 1 d . . . . .
N1 N 0.03829(16) 0.58357(14) 0.15498(14) 0.0180(6) Uani 1 1 d . . . . .
N2 N 0.01651(16) 0.46509(15) 0.17239(14) 0.0173(6) Uani 1 1 d . . . . .
N3 N 0.10023(17) 0.35203(14) 0.15046(14) 0.0179(6) Uani 1 1 d . . . . .
N4 N 0.21277(16) 0.34115(14) 0.10376(14) 0.0175(6) Uani 1 1 d . . . . .
N5 N 0.43662(16) 0.59867(14) 0.36160(14) 0.0172(6) Uani 1 1 d . . . . .
N6 N 0.46789(16) 0.48214(14) 0.34268(13) 0.0149(5) Uani 1 1 d . . . . .
N7 N 0.39440(16) 0.36452(14) 0.36555(14) 0.0161(5) Uani 1 1 d . . . . .
N8 N 0.28635(15) 0.34855(14) 0.41827(13) 0.0155(5) Uani 1 1 d . . . . .
C1 C 0.0699(2) 0.6185(2) 0.01210(18) 0.0279(8) Uani 1 1 d . . . . .
H1A H 0.100716 0.571364 0.017997 0.042 Uiso 1 1 calc R U . . .
H1B H 0.079894 0.642901 -0.033137 0.042 Uiso 1 1 calc R U . . .
H1C H 0.012058 0.607572 0.010902 0.042 Uiso 1 1 calc R U . . .
C2 C 0.0961(2) 0.67028(18) 0.07426(17) 0.0206(7) Uani 1 1 d . . . . .
C3 C 0.1381(2) 0.73685(19) 0.06467(18) 0.0221(7) Uani 1 1 d . . . . .
H3 H 0.151481 0.749067 0.017957 0.027 Uiso 1 1 calc R U . . .
C4 C 0.1611(2) 0.78602(19) 0.12173(19) 0.0246(7) Uani 1 1 d . . . . .
C5 C 0.2077(2) 0.8569(2) 0.1107(2) 0.0358(9) Uani 1 1 d . . . . .
H5A H 0.180130 0.900178 0.129500 0.054 Uiso 1 1 calc R U . . .
H5B H 0.211070 0.864116 0.059085 0.054 Uiso 1 1 calc R U . . .
H5C H 0.262413 0.852632 0.136311 0.054 Uiso 1 1 calc R U . . .
C6 C 0.1387(2) 0.76821(18) 0.18936(18) 0.0231(7) Uani 1 1 d . . . . .
H6 H 0.152057 0.802406 0.228125 0.028 Uiso 1 1 calc R U . . .
C7 C 0.0977(2) 0.70247(18) 0.20209(17) 0.0193(7) Uani 1 1 d . . . . .
C8 C 0.0733(2) 0.68553(19) 0.27555(18) 0.0255(8) Uani 1 1 d . . . . .
H8A H 0.015645 0.696638 0.275816 0.038 Uiso 1 1 calc R U . . .
H8B H 0.105127 0.716812 0.311727 0.038 Uiso 1 1 calc R U . . .
H8C H 0.083221 0.632112 0.286918 0.038 Uiso 1 1 calc R U . . .
C9 C 0.0785(2) 0.65369(17) 0.14389(17) 0.0186(7) Uani 1 1 d . . . . .
C10 C -0.0448(2) 0.5740(2) 0.14779(19) 0.0271(8) Uani 1 1 d . . . . .
H10 H -0.084809 0.611903 0.137267 0.032 Uiso 1 1 calc R U . . .
C11 C -0.0575(2) 0.50040(18) 0.1587(2) 0.0257(8) Uani 1 1 d . . . . .
H11 H -0.108835 0.476603 0.157204 0.031 Uiso 1 1 calc R U . . .
C12 C 0.07660(19) 0.51637(18) 0.17028(16) 0.0159(6) Uani 1 1 d . . . . .
C13 C 0.0991(2) 0.28396(18) 0.11480(18) 0.0223(7) Uani 1 1 d . . . . .
H13 H 0.056415 0.248068 0.111618 0.027 Uiso 1 1 calc R U . . .
C14 C 0.1687(2) 0.27690(18) 0.08517(18) 0.0237(7) Uani 1 1 d . . . . .
H14 H 0.184286 0.235851 0.057115 0.028 Uiso 1 1 calc R U . . .
C15 C 0.17098(19) 0.38842(17) 0.14427(16) 0.0149(6) Uani 1 1 d . . . . .
C16 C 0.29130(19) 0.35492(16) 0.08121(16) 0.0155(6) Uani 1 1 d . . . . .
C17 C 0.29774(19) 0.39664(17) 0.01899(16) 0.0161(6) Uani 1 1 d . . . . .
C18 C 0.2236(2) 0.42583(19) -0.02689(17) 0.0212(7) Uani 1 1 d . . . . .
H18A H 0.183240 0.385509 -0.034455 0.032 Uiso 1 1 calc R U . . .
H18B H 0.238551 0.442535 -0.073597 0.032 Uiso 1 1 calc R U . . .
H18C H 0.200982 0.468401 -0.002444 0.032 Uiso 1 1 calc R U . . .
C19 C 0.37418(19) 0.40860(17) -0.00124(16) 0.0175(6) Uani 1 1 d . . . . .
H19 H 0.379586 0.438145 -0.042860 0.021 Uiso 1 1 calc R U . . .
C20 C 0.4433(2) 0.37859(18) 0.03763(18) 0.0212(7) Uani 1 1 d . . . . .
C21 C 0.5256(2) 0.3918(2) 0.01425(19) 0.0275(8) Uani 1 1 d . . . . .
H21A H 0.542916 0.346582 -0.009907 0.041 Uiso 1 1 calc R U . . .
H21B H 0.564363 0.402903 0.056594 0.041 Uiso 1 1 calc R U . . .
H21C H 0.523067 0.434640 -0.019167 0.041 Uiso 1 1 calc R U . . .
C22 C 0.4342(2) 0.33495(18) 0.09806(17) 0.0208(7) Uani 1 1 d . . . . .
H22 H 0.480821 0.313102 0.124286 0.025 Uiso 1 1 calc R U . . .
C23 C 0.3587(2) 0.32231(17) 0.12133(16) 0.0182(7) Uani 1 1 d . . . . .
C24 C 0.3500(2) 0.27427(19) 0.18603(17) 0.0243(8) Uani 1 1 d . . . . .
H24A H 0.319740 0.302104 0.219465 0.036 Uiso 1 1 calc R U . . .
H24B H 0.403725 0.261412 0.210190 0.036 Uiso 1 1 calc R U . . .
H24C H 0.320809 0.227900 0.170741 0.036 Uiso 1 1 calc R U . . .
C25 C 0.3990(2) 0.6288(2) 0.50354(18) 0.0297(8) Uani 1 1 d . . . . .
H25A H 0.374412 0.578875 0.494670 0.045 Uiso 1 1 calc R U . . .
H25B H 0.382782 0.649637 0.548278 0.045 Uiso 1 1 calc R U . . .
H25C H 0.458037 0.624128 0.507974 0.045 Uiso 1 1 calc R U . . .
C26 C 0.37094(19) 0.68042(18) 0.44162(17) 0.0196(7) Uani 1 1 d . . . . .
C27 C 0.3246(2) 0.74387(19) 0.45191(18) 0.0236(7) Uani 1 1 d . . . . .
H27 H 0.310897 0.754735 0.498811 0.028 Uiso 1 1 calc R U . . .
C28 C 0.2975(2) 0.79210(18) 0.39478(18) 0.0207(7) Uani 1 1 d . . . . .
C29 C 0.2465(2) 0.8597(2) 0.4070(2) 0.0305(8) Uani 1 1 d . . . . .
H29A H 0.272489 0.905263 0.390957 0.046 Uiso 1 1 calc R U . . .
H29B H 0.240689 0.863945 0.458453 0.046 Uiso 1 1 calc R U . . .
H29C H 0.192953 0.853880 0.379493 0.046 Uiso 1 1 calc R U . . .
C30 C 0.3195(2) 0.77594(17) 0.32723(18) 0.0198(7) Uani 1 1 d . . . . .
H30 H 0.302000 0.808858 0.288362 0.024 Uiso 1 1 calc R U . . .
C31 C 0.36658(19) 0.71314(17) 0.31371(17) 0.0177(7) Uani 1 1 d . . . . .
C32 C 0.3908(2) 0.70014(19) 0.24005(18) 0.0250(8) Uani 1 1 d . . . . .
H32A H 0.431903 0.737175 0.230510 0.037 Uiso 1 1 calc R U . . .
H32B H 0.343298 0.705601 0.204047 0.037 Uiso 1 1 calc R U . . .
H32C H 0.412899 0.649121 0.237332 0.037 Uiso 1 1 calc R U . . .
C33 C 0.39005(19) 0.66547(17) 0.37229(17) 0.0172(6) Uani 1 1 d . . . . .
C34 C 0.51975(19) 0.59442(18) 0.37259(17) 0.0201(7) Uani 1 1 d . . . . .
H34 H 0.556351 0.634499 0.386004 0.024 Uiso 1 1 calc R U . . .
C35 C 0.53882(19) 0.52186(18) 0.36047(17) 0.0184(7) Uani 1 1 d . . . . .
H35 H 0.591952 0.501579 0.363642 0.022 Uiso 1 1 calc R U . . .
C36 C 0.40428(19) 0.52914(17) 0.34364(15) 0.0143(6) Uani 1 1 d . . . . .
C37 C 0.4041(2) 0.29873(17) 0.40491(18) 0.0200(7) Uani 1 1 d . . . . .
H37 H 0.449805 0.266227 0.407982 0.024 Uiso 1 1 calc R U . . .
C38 C 0.3371(2) 0.28862(18) 0.43842(18) 0.0214(7) Uani 1 1 d . . . . .
H38 H 0.326942 0.248273 0.469638 0.026 Uiso 1 1 calc R U . . .
C39 C 0.32179(19) 0.39611(17) 0.37287(16) 0.0151(6) Uani 1 1 d . . . . .
C40 C 0.20918(19) 0.35968(17) 0.44417(17) 0.0170(6) Uani 1 1 d . . . . .
C41 C 0.1416(2) 0.32509(18) 0.40763(18) 0.0206(7) Uani 1 1 d . . . . .
C42 C 0.1493(2) 0.2744(2) 0.34350(19) 0.0278(8) Uani 1 1 d . . . . .
H42A H 0.173888 0.302676 0.306598 0.042 Uiso 1 1 calc R U . . .
H42B H 0.095466 0.256775 0.323450 0.042 Uiso 1 1 calc R U . . .
H42C H 0.183348 0.230918 0.358946 0.042 Uiso 1 1 calc R U . . .
C43 C 0.0671(2) 0.33674(19) 0.43348(19) 0.0238(7) Uani 1 1 d . . . . .
H43 H 0.020044 0.313538 0.409432 0.029 Uiso 1 1 calc R U . . .
C44 C 0.0605(2) 0.38138(18) 0.49340(19) 0.0236(7) Uani 1 1 d . . . . .
C45 C -0.0198(2) 0.3945(2) 0.5211(2) 0.0319(8) Uani 1 1 d . . . . .
H45A H -0.056046 0.421335 0.484519 0.048 Uiso 1 1 calc R U . . .
H45B H -0.011723 0.424747 0.565300 0.048 Uiso 1 1 calc R U . . .
H45C H -0.043925 0.345827 0.531558 0.048 Uiso 1 1 calc R U . . .
C46 C 0.1302(2) 0.41399(18) 0.52898(17) 0.0198(7) Uani 1 1 d . . . . .
H46 H 0.126067 0.444059 0.570522 0.024 Uiso 1 1 calc R U . . .
C47 C 0.20528(19) 0.40374(17) 0.50541(17) 0.0181(7) Uani 1 1 d . . . . .
C48 C 0.27946(19) 0.43786(19) 0.54698(17) 0.0208(7) Uani 1 1 d . . . . .
H48A H 0.300069 0.403894 0.586322 0.031 Uiso 1 1 calc R U . . .
H48B H 0.265461 0.486592 0.567008 0.031 Uiso 1 1 calc R U . . .
H48C H 0.321112 0.445303 0.514667 0.031 Uiso 1 1 calc R U . . .
B1 B 0.0293(2) 0.3803(2) 0.1914(2) 0.0210(8) Uani 1 1 d . . . . .
H1D H 0.047(2) 0.377(2) 0.252(2) 0.031(10) Uiso 1 1 d . . . . .
H1E H -0.026(2) 0.3503(19) 0.1727(18) 0.021(9) Uiso 1 1 d . . . . .
B2 B 0.4600(2) 0.3979(2) 0.3209(2) 0.0172(7) Uani 1 1 d . . . . .
H2A H 0.4426(18) 0.3946(17) 0.2603(16) 0.008(8) Uiso 1 1 d . . . . .
H2B H 0.518(2) 0.3700(18) 0.3341(17) 0.016(8) Uiso 1 1 d . . . . .
C49 C 0.6426(3) 0.6177(2) 0.20045(19) 0.0368(10) Uani 1 1 d . . . . .
H49 H 0.656961 0.669384 0.197321 0.044 Uiso 1 1 calc R U . . .
C50 C 0.5656(3) 0.5958(3) 0.1762(2) 0.0485(12) Uani 1 1 d . . . . .
H50 H 0.527888 0.633031 0.157286 0.058 Uiso 1 1 calc R U . . .
C51 C 0.5409(3) 0.5229(3) 0.1781(2) 0.0503(12) Uani 1 1 d . . . . .
H51 H 0.486767 0.508540 0.162002 0.060 Uiso 1 1 calc R U . . .
C52 C 0.6004(3) 0.4690(3) 0.2057(2) 0.0470(11) Uani 1 1 d . . . . .
H52 H 0.586128 0.417129 0.206964 0.056 Uiso 1 1 calc R U . . .
C53 C 0.6773(3) 0.4905(2) 0.2301(2) 0.0450(12) Uani 1 1 d . . . . .
H53 H 0.715970 0.453536 0.247945 0.054 Uiso 1 1 calc R U . . .
C54 C 0.7002(3) 0.5669(3) 0.2293(2) 0.0416(10) Uani 1 1 d . . . . .
C55 C 0.7826(3) 0.5898(3) 0.2577(3) 0.0575(13) Uani 1 1 d . . . . .
H55A H 0.807961 0.615808 0.219789 0.086 Uiso 1 1 calc R U . . .
H55B H 0.814484 0.545035 0.273394 0.086 Uiso 1 1 calc R U . . .
H55C H 0.780436 0.623893 0.298727 0.086 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Ta1 C12 2.241(3) . ?
Ta1 C15 2.256(3) . ?
Ta1 Cl1 2.3352(8) . ?
Ta1 Ta2 2.55935(17) . ?
Ta2 C36 2.238(3) . ?
Ta2 C39 2.253(3) . ?
Ta2 Cl2 2.3307(8) . ?
N1 C12 1.365(4) . ?
N1 C10 1.385(4) . ?
N1 C9 1.438(4) . ?
N2 C12 1.355(4) . ?
N2 C11 1.379(4) . ?
N2 B1 1.553(4) . ?
N3 C15 1.359(4) . ?
N3 C13 1.377(4) . ?
N3 B1 1.563(5) . ?
N4 C15 1.371(4) . ?
N4 C14 1.377(4) . ?
N4 C16 1.440(4) . ?
N5 C36 1.370(4) . ?
N5 C34 1.377(4) . ?
N5 C33 1.442(4) . ?
N6 C36 1.349(4) . ?
N6 C35 1.381(4) . ?
N6 B2 1.549(4) . ?
N7 C39 1.353(4) . ?
N7 C37 1.378(4) . ?
N7 B2 1.565(4) . ?
N8 C39 1.376(4) . ?
N8 C38 1.381(4) . ?
N8 C40 1.438(4) . ?
C1 C2 1.503(4) . ?
C2 C3 1.394(5) . ?
C2 C9 1.397(5) . ?
C3 C4 1.395(5) . ?
C4 C6 1.394(5) . ?
C4 C5 1.504(5) . ?
C6 C7 1.385(5) . ?
C7 C9 1.396(4) . ?
C7 C8 1.505(5) . ?
C10 C11 1.340(5) . ?
C13 C14 1.348(5) . ?
C16 C17 1.392(4) . ?
C16 C23 1.399(4) . ?
C17 C19 1.385(4) . ?
C17 C18 1.508(4) . ?
C19 C20 1.391(4) . ?
C20 C22 1.391(5) . ?
C20 C21 1.504(5) . ?
C22 C23 1.395(5) . ?
C23 C24 1.499(4) . ?
C25 C26 1.505(4) . ?
C26 C27 1.390(5) . ?
C26 C33 1.394(5) . ?
C27 C28 1.399(5) . ?
C28 C30 1.384(5) . ?
C28 C29 1.501(5) . ?
C30 C31 1.401(4) . ?
C31 C33 1.401(4) . ?
C31 C32 1.495(5) . ?
C34 C35 1.350(5) . ?
C37 C38 1.354(5) . ?
C40 C41 1.388(4) . ?
C40 C47 1.392(4) . ?
C41 C43 1.397(5) . ?
C41 C42 1.514(5) . ?
C43 C44 1.385(5) . ?
C44 C46 1.392(5) . ?
C44 C45 1.507(5) . ?
C46 C47 1.385(5) . ?
C47 C48 1.506(4) . ?
C49 C50 1.364(6) . ?
C49 C54 1.378(6) . ?
C50 C51 1.358(7) . ?
C51 C52 1.429(7) . ?
C52 C53 1.362(7) . ?
C53 C54 1.406(6) . ?
C54 C55 1.469(7) . ?

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
C12 Ta1 C15 78.11(11) . . ?
C12 Ta1 Cl1 110.52(8) . . ?
C15 Ta1 Cl1 107.88(8) . . ?
C12 Ta1 Ta2 115.79(8) . . ?
C15 Ta1 Ta2 117.15(7) . . ?
Cl1 Ta1 Ta2 119.91(2) . . ?
C36 Ta2 C39 77.59(11) . . ?
C36 Ta2 Cl2 109.18(8) . . ?
C39 Ta2 Cl2 107.37(8) . . ?
C36 Ta2 Ta1 115.94(7) . . ?
C39 Ta2 Ta1 117.64(7) . . ?
Cl2 Ta2 Ta1 120.96(2) . . ?
C12 N1 C10 110.5(3) . . ?
C12 N1 C9 124.8(3) . . ?
C10 N1 C9 124.7(3) . . ?
C12 N2 C11 109.7(3) . . ?
C12 N2 B1 125.0(3) . . ?
C11 N2 B1 125.2(3) . . ?
C15 N3 C13 109.7(3) . . ?
C15 N3 B1 127.0(3) . . ?
C13 N3 B1 123.3(3) . . ?
C15 N4 C14 110.8(3) . . ?
C15 N4 C16 126.5(3) . . ?
C14 N4 C16 122.8(3) . . ?
C36 N5 C34 110.3(3) . . ?
C36 N5 C33 124.8(3) . . ?
C34 N5 C33 124.9(3) . . ?
C36 N6 C35 109.4(3) . . ?
C36 N6 B2 123.8(3) . . ?
C35 N6 B2 126.7(3) . . ?
C39 N7 C37 110.3(3) . . ?
C39 N7 B2 125.8(3) . . ?
C37 N7 B2 123.9(3) . . ?
C39 N8 C38 110.3(3) . . ?
C39 N8 C40 126.0(3) . . ?
C38 N8 C40 123.7(3) . . ?
C3 C2 C9 117.5(3) . . ?
C3 C2 C1 121.4(3) . . ?
C9 C2 C1 121.1(3) . . ?
C2 C3 C4 121.8(3) . . ?
C6 C4 C3 118.2(3) . . ?
C6 C4 C5 120.7(3) . . ?
C3 C4 C5 121.1(3) . . ?
C7 C6 C4 122.4(3) . . ?
C6 C7 C9 117.4(3) . . ?
C6 C7 C8 121.0(3) . . ?
C9 C7 C8 121.6(3) . . ?
C7 C9 C2 122.7(3) . . ?
C7 C9 N1 119.4(3) . . ?
C2 C9 N1 117.9(3) . . ?
C11 C10 N1 106.2(3) . . ?
C10 C11 N2 108.4(3) . . ?
N2 C12 N1 105.2(3) . . ?
N2 C12 Ta1 130.0(2) . . ?
N1 C12 Ta1 124.8(2) . . ?
C14 C13 N3 108.4(3) . . ?
C13 C14 N4 106.1(3) . . ?
N3 C15 N4 104.9(3) . . ?
N3 C15 Ta1 127.5(2) . . ?
N4 C15 Ta1 127.6(2) . . ?
C17 C16 C23 122.1(3) . . ?
C17 C16 N4 119.7(3) . . ?
C23 C16 N4 118.2(3) . . ?
C19 C17 C16 118.2(3) . . ?
C19 C17 C18 120.6(3) . . ?
C16 C17 C18 121.2(3) . . ?
C17 C19 C20 121.9(3) . . ?
C22 C20 C19 118.3(3) . . ?
C22 C20 C21 120.8(3) . . ?
C19 C20 C21 120.9(3) . . ?
C20 C22 C23 122.0(3) . . ?
C22 C23 C16 117.5(3) . . ?
C22 C23 C24 121.2(3) . . ?
C16 C23 C24 121.2(3) . . ?
C27 C26 C33 118.2(3) . . ?
C27 C26 C25 120.9(3) . . ?
C33 C26 C25 120.9(3) . . ?
C26 C27 C28 121.5(3) . . ?
C30 C28 C27 118.2(3) . . ?
C30 C28 C29 121.2(3) . . ?
C27 C28 C29 120.6(3) . . ?
C28 C30 C31 122.8(3) . . ?
C30 C31 C33 116.7(3) . . ?
C30 C31 C32 120.3(3) . . ?
C33 C31 C32 123.0(3) . . ?
C26 C33 C31 122.5(3) . . ?
C26 C33 N5 118.0(3) . . ?
C31 C33 N5 119.5(3) . . ?
C35 C34 N5 106.2(3) . . ?
C34 C35 N6 108.3(3) . . ?
N6 C36 N5 105.8(3) . . ?
N6 C36 Ta2 129.7(2) . . ?
N5 C36 Ta2 124.5(2) . . ?
C38 C37 N7 107.9(3) . . ?
C37 C38 N8 106.4(3) . . ?
N7 C39 N8 105.1(3) . . ?
N7 C39 Ta2 127.1(2) . . ?
N8 C39 Ta2 127.7(2) . . ?
C41 C40 C47 122.6(3) . . ?
C41 C40 N8 118.6(3) . . ?
C47 C40 N8 118.9(3) . . ?
C40 C41 C43 117.7(3) . . ?
C40 C41 C42 120.8(3) . . ?
C43 C41 C42 121.4(3) . . ?
C44 C43 C41 121.4(3) . . ?
C43 C44 C46 118.8(3) . . ?
C43 C44 C45 121.5(3) . . ?
C46 C44 C45 119.7(3) . . ?
C47 C46 C44 121.7(3) . . ?
C46 C47 C40 117.7(3) . . ?
C46 C47 C48 120.0(3) . . ?
C40 C47 C48 122.3(3) . . ?
N2 B1 N3 106.8(3) . . ?
N6 B2 N7 105.5(3) . . ?
C50 C49 C54 121.8(4) . . ?
C51 C50 C49 122.6(5) . . ?
C50 C51 C52 116.5(5) . . ?
C53 C52 C51 121.2(4) . . ?
C52 C53 C54 120.7(4) . . ?
C49 C54 C53 117.2(4) . . ?
C49 C54 C55 122.5(4) . . ?
C53 C54 C55 120.3(4) . . ?

_refine_diff_density_max         2.074
_refine_diff_density_min         -1.248
_refine_diff_density_rms         0.110


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene, hexane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jif011_0m
_database_code_depnum_ccdc_archive 'CCDC 1950583'
loop_
_audit_author_name
_audit_author_address
'Jade I. Fostvedt'
;University of California, Berkeley
United States of America
;
_audit_update_record             
;
2019-08-31 deposited with the CCDC.	2019-10-10 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
'Bis[(bis(3-(2,4,6-trimethylphenyl)-imidazole-2-ylidene)dihydrido)boron-tantalum(III)]-bis(μ-hydrido)-( μ-η4:η4-toluene)'
_chemical_formula_moiety         
'C55 H66 B2 N8 Ta2, C55 H66 B2 N8 Ta2, C55 H66 B2 N8 Ta2, C6 H14, C6 H14, C6 H14'
_chemical_formula_sum            'C183 H240 B6 N24 Ta6'
_chemical_formula_weight         3926.54
_chemical_melting_point          '447 (decomp)'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ta Ta -0.7052 6.5227 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.8721(4)
_cell_length_b                   28.0792(8)
_cell_length_c                   44.8293(12)
_cell_angle_alpha                90
_cell_angle_beta                 90.941(2)
_cell_angle_gamma                90
_cell_volume                     17459.4(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.09
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.517
_shelx_estimated_absorpt_T_min   0.450
_exptl_absorpt_coefficient_mu    3.802
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Prism
_exptl_crystal_F_000             7896
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            278605
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         0.856
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                29241
_reflns_number_total             35701
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    ?
_computing_publication_material  ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.126
_refine_diff_density_min         -1.236
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2125
_refine_ls_number_reflns         35701
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0369
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+59.0796P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0620
_refine_ls_wR_factor_ref         0.0660
_refine_special_details          ?
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ta1 Ta 0.94818(2) 0.12779(2) 0.38944(2) 0.01163(4) Uani 1 1 d . . . . .
Ta2 Ta 0.81696(2) 0.19416(2) 0.39358(2) 0.01072(4) Uani 1 1 d . . . . .
N1 N 1.1899(3) 0.13635(14) 0.37027(8) 0.0195(9) Uani 1 1 d . . . . .
N2 N 1.0873(3) 0.10353(13) 0.34029(8) 0.0188(9) Uani 1 1 d . . . . .
N3 N 0.9577(3) 0.04166(13) 0.34925(8) 0.0203(9) Uani 1 1 d . . . . .
N4 N 0.9119(3) 0.00333(13) 0.38808(9) 0.0223(9) Uani 1 1 d . . . . .
N5 N 0.8255(3) 0.31785(12) 0.38550(8) 0.0147(8) Uani 1 1 d . . . . .
N6 N 0.7547(3) 0.27322(12) 0.35247(8) 0.0133(8) Uani 1 1 d . . . . .
N7 N 0.6306(3) 0.20940(12) 0.35902(8) 0.0138(8) Uani 1 1 d . . . . .
N8 N 0.5634(3) 0.18113(13) 0.39833(8) 0.0150(8) Uani 1 1 d . . . . .
C1 C 0.9328(3) 0.04807(16) 0.37824(10) 0.0179(10) Uani 1 1 d . . . . .
C2 C 1.0939(3) 0.12627(16) 0.36691(9) 0.0168(10) Uani 1 1 d . . . . .
C3 C 0.9522(4) -0.00577(17) 0.34147(12) 0.0286(13) Uani 1 1 d . . . . .
H3 H 0.966148 -0.018884 0.322491 0.034 Uiso 1 1 calc R U . . .
C4 C 0.9237(4) -0.03009(17) 0.36555(12) 0.0305(13) Uani 1 1 d . . . . .
H4 H 0.913511 -0.063467 0.366916 0.037 Uiso 1 1 calc R U . . .
C5 C 0.8743(4) -0.00875(15) 0.41682(11) 0.0208(11) Uani 1 1 d . . . . .
C6 C 0.9368(4) -0.01290(16) 0.44102(11) 0.0223(11) Uani 1 1 d . . . . .
C7 C 1.0441(4) -0.00746(18) 0.43752(12) 0.0296(13) Uani 1 1 d . . . . .
H7A H 1.066564 -0.029711 0.422285 0.044 Uiso 1 1 calc R U . . .
H7B H 1.076856 -0.014376 0.456572 0.044 Uiso 1 1 calc R U . . .
H7C H 1.058776 0.025230 0.431427 0.044 Uiso 1 1 calc R U . . .
C8 C 0.8973(4) -0.02273(16) 0.46879(11) 0.0229(11) Uani 1 1 d . . . . .
H8 H 0.938640 -0.024506 0.485858 0.028 Uiso 1 1 calc R U . . .
C9 C 0.7992(4) -0.02995(17) 0.47204(11) 0.0271(12) Uani 1 1 d . . . . .
C10 C 0.7594(4) -0.0411(2) 0.50277(12) 0.0390(15) Uani 1 1 d . . . . .
H10A H 0.801631 -0.064068 0.512949 0.058 Uiso 1 1 calc R U . . .
H10B H 0.694515 -0.054526 0.500560 0.058 Uiso 1 1 calc R U . . .
H10C H 0.756509 -0.011694 0.514540 0.058 Uiso 1 1 calc R U . . .
C11 C 0.7403(4) -0.02745(16) 0.44667(12) 0.0284(12) Uani 1 1 d . . . . .
H11 H 0.673292 -0.033686 0.448452 0.034 Uiso 1 1 calc R U . . .
C12 C 0.7758(4) -0.01627(15) 0.41920(11) 0.0236(12) Uani 1 1 d . . . . .
C13 C 0.7087(4) -0.00986(18) 0.39255(12) 0.0313(13) Uani 1 1 d . . . . .
H13A H 0.711782 0.023204 0.385631 0.047 Uiso 1 1 calc R U . . .
H13B H 0.642579 -0.017398 0.398286 0.047 Uiso 1 1 calc R U . . .
H13C H 0.728350 -0.031234 0.376472 0.047 Uiso 1 1 calc R U . . .
C14 C 1.1759(4) 0.09900(18) 0.32742(11) 0.0259(12) Uani 1 1 d . . . . .
H14 H 1.189067 0.083938 0.308953 0.031 Uiso 1 1 calc R U . . .
C15 C 1.2409(4) 0.11989(19) 0.34588(11) 0.0298(13) Uani 1 1 d . . . . .
H15 H 1.308249 0.122796 0.342839 0.036 Uiso 1 1 calc R U . . .
C16 C 1.2301(3) 0.16463(17) 0.39428(10) 0.0186(10) Uani 1 1 d . . . . .
C17 C 1.2321(4) 0.21375(17) 0.39094(11) 0.0239(11) Uani 1 1 d . . . . .
C18 C 1.2010(5) 0.2356(2) 0.36133(13) 0.0442(16) Uani 1 1 d . . . . .
H18A H 1.240085 0.222314 0.345329 0.066 Uiso 1 1 calc R U . . .
H18B H 1.210068 0.270209 0.362152 0.066 Uiso 1 1 calc R U . . .
H18C H 1.132852 0.228439 0.357388 0.066 Uiso 1 1 calc R U . . .
C19 C 1.2642(4) 0.24133(18) 0.41469(12) 0.0271(12) Uani 1 1 d . . . . .
H19 H 1.264873 0.275021 0.412757 0.033 Uiso 1 1 calc R U . . .
C20 C 1.2956(4) 0.22072(18) 0.44123(11) 0.0236(11) Uani 1 1 d . . . . .
C21 C 1.3244(4) 0.2513(2) 0.46761(12) 0.0371(14) Uani 1 1 d . . . . .
H21A H 1.351003 0.281529 0.460479 0.056 Uiso 1 1 calc R U . . .
H21B H 1.373245 0.234677 0.479718 0.056 Uiso 1 1 calc R U . . .
H21C H 1.267710 0.257695 0.479737 0.056 Uiso 1 1 calc R U . . .
C22 C 1.2975(3) 0.17123(17) 0.44338(10) 0.0204(11) Uani 1 1 d . . . . .
H22 H 1.321944 0.156756 0.461100 0.025 Uiso 1 1 calc R U . . .
C23 C 1.2640(3) 0.14238(17) 0.41989(10) 0.0191(10) Uani 1 1 d . . . . .
C24 C 1.2617(4) 0.08926(17) 0.42283(11) 0.0272(12) Uani 1 1 d . . . . .
H24A H 1.194938 0.078631 0.425020 0.041 Uiso 1 1 calc R U . . .
H24B H 1.299796 0.079648 0.440434 0.041 Uiso 1 1 calc R U . . .
H24C H 1.289003 0.074740 0.404970 0.041 Uiso 1 1 calc R U . . .
C25 C 0.8094(3) 0.27116(15) 0.37778(9) 0.0140(10) Uani 1 1 d . . . . .
C26 C 0.6515(3) 0.19084(15) 0.38632(10) 0.0142(10) Uani 1 1 d . . . . .
C27 C 0.7362(4) 0.31956(15) 0.34434(10) 0.0184(10) Uani 1 1 d . . . . .
H27 H 0.699192 0.329885 0.327540 0.022 Uiso 1 1 calc R U . . .
C28 C 0.7806(3) 0.34759(16) 0.36479(10) 0.0182(10) Uani 1 1 d . . . . .
H28 H 0.781168 0.381419 0.364966 0.022 Uiso 1 1 calc R U . . .
C29 C 0.8896(3) 0.33524(14) 0.40860(9) 0.0136(10) Uani 1 1 d . . . . .
C30 C 0.8531(3) 0.35072(15) 0.43551(10) 0.0174(10) Uani 1 1 d . . . . .
C31 C 0.7474(4) 0.34921(19) 0.44150(11) 0.0301(13) Uani 1 1 d . . . . .
H31A H 0.714186 0.373330 0.429325 0.045 Uiso 1 1 calc R U . . .
H31B H 0.736669 0.355709 0.462668 0.045 Uiso 1 1 calc R U . . .
H31C H 0.722023 0.317601 0.436438 0.045 Uiso 1 1 calc R U . . .
C32 C 0.9185(4) 0.36843(15) 0.45658(10) 0.0199(11) Uani 1 1 d . . . . .
H32 H 0.895168 0.378777 0.475297 0.024 Uiso 1 1 calc R U . . .
C33 C 1.0158(4) 0.37152(15) 0.45138(10) 0.0197(11) Uani 1 1 d . . . . .
C34 C 1.0854(4) 0.39220(18) 0.47438(12) 0.0337(14) Uani 1 1 d . . . . .
H34A H 1.105435 0.424049 0.468052 0.051 Uiso 1 1 calc R U . . .
H34B H 1.142088 0.371547 0.476260 0.051 Uiso 1 1 calc R U . . .
H34C H 1.053545 0.394362 0.493689 0.051 Uiso 1 1 calc R U . . .
C35 C 1.0491(4) 0.35592(16) 0.42414(11) 0.0227(11) Uani 1 1 d . . . . .
H35 H 1.116143 0.357548 0.420305 0.027 Uiso 1 1 calc R U . . .
C36 C 0.9871(4) 0.33794(16) 0.40228(10) 0.0199(11) Uani 1 1 d . . . . .
C37 C 1.0240(4) 0.3219(2) 0.37256(12) 0.0348(14) Uani 1 1 d . . . . .
H37A H 1.010033 0.287983 0.369795 0.052 Uiso 1 1 calc R U . . .
H37B H 1.093826 0.327069 0.371916 0.052 Uiso 1 1 calc R U . . .
H37C H 0.992264 0.340277 0.356618 0.052 Uiso 1 1 calc R U . . .
C38 C 0.5320(3) 0.21198(16) 0.35428(11) 0.0205(11) Uani 1 1 d . . . . .
H38 H 0.500122 0.224074 0.336965 0.025 Uiso 1 1 calc R U . . .
C39 C 0.4896(4) 0.19431(17) 0.37857(10) 0.0218(11) Uani 1 1 d . . . . .
H39 H 0.422268 0.191359 0.381684 0.026 Uiso 1 1 calc R U . . .
C40 C 0.5485(3) 0.15558(16) 0.42562(10) 0.0156(10) Uani 1 1 d . . . . .
C41 C 0.5591(3) 0.17900(16) 0.45272(10) 0.0186(10) Uani 1 1 d . . . . .
C42 C 0.5781(4) 0.23225(16) 0.45368(11) 0.0254(12) Uani 1 1 d . . . . .
H42A H 0.631921 0.239933 0.440635 0.038 Uiso 1 1 calc R U . . .
H42B H 0.594378 0.241799 0.474180 0.038 Uiso 1 1 calc R U . . .
H42C H 0.520271 0.249372 0.446856 0.038 Uiso 1 1 calc R U . . .
C43 C 0.5511(3) 0.15236(17) 0.47871(11) 0.0217(11) Uani 1 1 d . . . . .
H43 H 0.558907 0.167754 0.497462 0.026 Uiso 1 1 calc R U . . .
C44 C 0.5319(4) 0.10367(17) 0.47795(11) 0.0215(11) Uani 1 1 d . . . . .
C45 C 0.5323(4) 0.07456(19) 0.50646(11) 0.0324(13) Uani 1 1 d . . . . .
H45A H 0.593307 0.057092 0.508328 0.049 Uiso 1 1 calc R U . . .
H45B H 0.478565 0.051928 0.505853 0.049 Uiso 1 1 calc R U . . .
H45C H 0.525456 0.095847 0.523618 0.049 Uiso 1 1 calc R U . . .
C46 C 0.5166(3) 0.08231(17) 0.45033(11) 0.0203(11) Uani 1 1 d . . . . .
H46 H 0.499912 0.049511 0.449554 0.024 Uiso 1 1 calc R U . . .
C47 C 0.5249(3) 0.10726(16) 0.42397(10) 0.0180(10) Uani 1 1 d . . . . .
C48 C 0.5136(4) 0.08272(17) 0.39418(11) 0.0250(12) Uani 1 1 d . . . . .
H48A H 0.456658 0.095333 0.383638 0.038 Uiso 1 1 calc R U . . .
H48B H 0.505742 0.048403 0.397292 0.038 Uiso 1 1 calc R U . . .
H48C H 0.571028 0.088489 0.382263 0.038 Uiso 1 1 calc R U . . .
C49 C 0.9752(4) 0.20096(16) 0.42470(10) 0.0156(10) Uani 1 1 d . . . . .
C50 C 0.8872(3) 0.21862(15) 0.43579(9) 0.0155(10) Uani 1 1 d . . . . .
H50 H 0.880933 0.252260 0.442822 0.019 Uiso 1 1 calc R U . . .
C51 C 0.8169(3) 0.18295(15) 0.44324(9) 0.0143(10) Uani 1 1 d . . . . .
H51 H 0.759017 0.191650 0.455098 0.017 Uiso 1 1 calc R U . . .
C52 C 0.8442(3) 0.13405(15) 0.43990(10) 0.0162(10) Uani 1 1 d . . . . .
C53 C 0.7709(4) 0.09673(16) 0.44701(11) 0.0218(11) Uani 1 1 d . . . . .
H53A H 0.767792 0.092662 0.468690 0.033 Uiso 1 1 calc R U . . .
H53B H 0.789282 0.066494 0.437791 0.033 Uiso 1 1 calc R U . . .
H53C H 0.707562 0.106621 0.439218 0.033 Uiso 1 1 calc R U . . .
C54 C 0.9439(3) 0.11907(15) 0.43913(9) 0.0137(9) Uani 1 1 d . . . . .
H54 H 0.964282 0.088375 0.448618 0.016 Uiso 1 1 calc R U . . .
C55 C 1.0148(3) 0.15431(15) 0.43140(9) 0.0144(10) Uani 1 1 d . . . . .
H55 H 1.084872 0.149653 0.436059 0.017 Uiso 1 1 calc R U . . .
B1 B 0.9843(4) 0.0867(2) 0.33147(12) 0.0207(12) Uani 1 1 d . . . . .
B2 B 0.7172(4) 0.22523(18) 0.34037(12) 0.0145(11) Uani 1 1 d . . . . .
Ta3 Ta 0.83796(2) 0.69724(2) 0.44660(2) 0.01117(4) Uani 1 1 d . . . . .
Ta4 Ta 0.69620(2) 0.63695(2) 0.45299(2) 0.01157(4) Uani 1 1 d . . . . .
N9 N 1.0883(3) 0.67966(13) 0.44103(8) 0.0177(9) Uani 1 1 d . . . . .
N10 N 1.0261(3) 0.71124(13) 0.48010(8) 0.0156(8) Uani 1 1 d . . . . .
N11 N 0.9102(3) 0.77869(13) 0.48439(8) 0.0148(8) Uani 1 1 d . . . . .
N12 N 0.8458(3) 0.82142(13) 0.44937(8) 0.0152(8) Uani 1 1 d . . . . .
N13 N 0.7064(3) 0.51305(13) 0.46427(8) 0.0204(9) Uani 1 1 d . . . . .
N14 N 0.6613(3) 0.56085(13) 0.49927(8) 0.0183(9) Uani 1 1 d . . . . .
N15 N 0.5473(3) 0.63079(13) 0.50169(8) 0.0148(8) Uani 1 1 d . . . . .
N16 N 0.4546(3) 0.65789(13) 0.46666(8) 0.0164(8) Uani 1 1 d . . . . .
C56 C 0.8561(3) 0.77537(15) 0.45901(10) 0.0156(10) Uani 1 1 d . . . . .
C57 C 1.0022(3) 0.68983(15) 0.45386(10) 0.0166(10) Uani 1 1 d . . . . .
C58 C 0.9335(4) 0.82538(16) 0.49068(10) 0.0204(11) Uani 1 1 d . . . . .
H58 H 0.970968 0.836392 0.507214 0.024 Uiso 1 1 calc R U . . .
C59 C 0.8935(4) 0.85238(16) 0.46913(10) 0.0224(11) Uani 1 1 d . . . . .
H59 H 0.897001 0.886074 0.467559 0.027 Uiso 1 1 calc R U . . .
C60 C 0.7811(3) 0.83734(15) 0.42605(10) 0.0156(10) Uani 1 1 d . . . . .
C61 C 0.6857(4) 0.84518(16) 0.43355(10) 0.0202(11) Uani 1 1 d . . . . .
C62 C 0.6536(4) 0.8371(2) 0.46506(11) 0.0343(13) Uani 1 1 d . . . . .
H62A H 0.662728 0.803527 0.470351 0.051 Uiso 1 1 calc R U . . .
H62B H 0.585270 0.845434 0.466639 0.051 Uiso 1 1 calc R U . . .
H62C H 0.691905 0.857094 0.478691 0.051 Uiso 1 1 calc R U . . .
C63 C 0.6217(4) 0.86009(16) 0.41131(11) 0.0232(11) Uani 1 1 d . . . . .
H63 H 0.555989 0.865149 0.416082 0.028 Uiso 1 1 calc R U . . .
C64 C 0.6513(4) 0.86780(16) 0.38224(11) 0.0242(12) Uani 1 1 d . . . . .
C65 C 0.5807(4) 0.88406(19) 0.35841(12) 0.0332(13) Uani 1 1 d . . . . .
H65A H 0.518265 0.868614 0.361430 0.050 Uiso 1 1 calc R U . . .
H65B H 0.605045 0.875431 0.338737 0.050 Uiso 1 1 calc R U . . .
H65C H 0.572922 0.918692 0.359582 0.050 Uiso 1 1 calc R U . . .
C66 C 0.7475(4) 0.86022(16) 0.37582(10) 0.0229(11) Uani 1 1 d . . . . .
H66 H 0.768439 0.865343 0.356004 0.027 Uiso 1 1 calc R U . . .
C67 C 0.8148(4) 0.84536(15) 0.39732(10) 0.0179(10) Uani 1 1 d . . . . .
C68 C 0.9186(4) 0.83666(18) 0.39014(11) 0.0271(12) Uani 1 1 d . . . . .
H68A H 0.959315 0.859366 0.401148 0.041 Uiso 1 1 calc R U . . .
H68B H 0.927847 0.840805 0.368671 0.041 Uiso 1 1 calc R U . . .
H68C H 0.936344 0.804116 0.395905 0.041 Uiso 1 1 calc R U . . .
C69 C 1.1245(3) 0.71573(17) 0.48332(10) 0.0196(11) Uani 1 1 d . . . . .
H69 H 1.158160 0.730048 0.499622 0.023 Uiso 1 1 calc R U . . .
C70 C 1.1642(4) 0.69606(17) 0.45905(11) 0.0240(11) Uani 1 1 d . . . . .
H70 H 1.231056 0.693787 0.454974 0.029 Uiso 1 1 calc R U . . .
C71 C 1.1019(3) 0.65111(16) 0.41495(10) 0.0175(10) Uani 1 1 d . . . . .
C72 C 1.0986(3) 0.67290(16) 0.38677(10) 0.0170(10) Uani 1 1 d . . . . .
C73 C 1.0843(4) 0.72562(16) 0.38392(11) 0.0242(11) Uani 1 1 d . . . . .
H73A H 1.037610 0.736315 0.398672 0.036 Uiso 1 1 calc R U . . .
H73B H 1.059923 0.733100 0.363819 0.036 Uiso 1 1 calc R U . . .
H73C H 1.145903 0.741909 0.387413 0.036 Uiso 1 1 calc R U . . .
C74 C 1.1088(3) 0.64375(17) 0.36199(11) 0.0218(11) Uani 1 1 d . . . . .
H74 H 1.104565 0.657485 0.342649 0.026 Uiso 1 1 calc R U . . .
C75 C 1.1251(3) 0.59470(17) 0.36469(11) 0.0219(11) Uani 1 1 d . . . . .
C76 C 1.1322(4) 0.56357(19) 0.33742(12) 0.0352(14) Uani 1 1 d . . . . .
H76A H 1.067369 0.557227 0.329335 0.053 Uiso 1 1 calc R U . . .
H76B H 1.163335 0.533407 0.342868 0.053 Uiso 1 1 calc R U . . .
H76C H 1.170438 0.579835 0.322316 0.053 Uiso 1 1 calc R U . . .
C77 C 1.1305(4) 0.57511(18) 0.39300(11) 0.0248(12) Uani 1 1 d . . . . .
H77 H 1.142291 0.541938 0.395056 0.030 Uiso 1 1 calc R U . . .
C78 C 1.1192(3) 0.60255(17) 0.41850(10) 0.0210(11) Uani 1 1 d . . . . .
C79 C 1.1206(4) 0.58015(19) 0.44919(11) 0.0317(13) Uani 1 1 d . . . . .
H79A H 1.169787 0.595766 0.461708 0.048 Uiso 1 1 calc R U . . .
H79B H 1.135620 0.546169 0.447478 0.048 Uiso 1 1 calc R U . . .
H79C H 1.057273 0.584008 0.458261 0.048 Uiso 1 1 calc R U . . .
C80 C 0.5481(3) 0.64543(15) 0.47269(10) 0.0160(10) Uani 1 1 d . . . . .
C81 C 0.6943(3) 0.56009(16) 0.47098(10) 0.0192(11) Uani 1 1 d . . . . .
C82 C 0.4567(3) 0.63423(17) 0.51329(10) 0.0207(11) Uani 1 1 d . . . . .
H82 H 0.438636 0.625974 0.532971 0.025 Uiso 1 1 calc R U . . .
C83 C 0.3979(4) 0.65153(17) 0.49155(10) 0.0233(11) Uani 1 1 d . . . . .
H83 H 0.330979 0.658053 0.493020 0.028 Uiso 1 1 calc R U . . .
C84 C 0.4191(3) 0.67538(16) 0.43822(9) 0.0148(10) Uani 1 1 d . . . . .
C85 C 0.4231(3) 0.72333(17) 0.43224(10) 0.0193(10) Uani 1 1 d . . . . .
C86 C 0.4597(5) 0.75800(18) 0.45560(12) 0.0360(14) Uani 1 1 d . . . . .
H86A H 0.414510 0.759099 0.472165 0.054 Uiso 1 1 calc R U . . .
H86B H 0.465182 0.789778 0.446745 0.054 Uiso 1 1 calc R U . . .
H86C H 0.523103 0.747616 0.463034 0.054 Uiso 1 1 calc R U . . .
C87 C 0.3934(4) 0.73877(18) 0.40411(11) 0.0240(11) Uani 1 1 d . . . . .
H87 H 0.397213 0.771715 0.399453 0.029 Uiso 1 1 calc R U . . .
C88 C 0.3584(3) 0.70740(18) 0.38264(10) 0.0203(11) Uani 1 1 d . . . . .
C89 C 0.3277(4) 0.7254(2) 0.35235(11) 0.0340(14) Uani 1 1 d . . . . .
H89A H 0.309308 0.758980 0.353799 0.051 Uiso 1 1 calc R U . . .
H89B H 0.272459 0.706754 0.344991 0.051 Uiso 1 1 calc R U . . .
H89C H 0.381235 0.722085 0.338510 0.051 Uiso 1 1 calc R U . . .
C90 C 0.3535(3) 0.65933(17) 0.38990(10) 0.0211(11) Uani 1 1 d . . . . .
H90 H 0.328455 0.637586 0.375508 0.025 Uiso 1 1 calc R U . . .
C91 C 0.3840(3) 0.64211(16) 0.41744(10) 0.0185(10) Uani 1 1 d . . . . .
C92 C 0.3834(4) 0.58977(17) 0.42441(12) 0.0299(13) Uani 1 1 d . . . . .
H92A H 0.449687 0.578650 0.427635 0.045 Uiso 1 1 calc R U . . .
H92B H 0.353828 0.572334 0.407678 0.045 Uiso 1 1 calc R U . . .
H92C H 0.346151 0.584188 0.442476 0.045 Uiso 1 1 calc R U . . .
C93 C 0.6525(4) 0.51478(17) 0.51006(11) 0.0268(12) Uani 1 1 d . . . . .
H93 H 0.630665 0.506015 0.529267 0.032 Uiso 1 1 calc R U . . .
C94 C 0.6801(4) 0.48497(17) 0.48867(11) 0.0265(12) Uani 1 1 d . . . . .
H94 H 0.681646 0.451188 0.489770 0.032 Uiso 1 1 calc R U . . .
C95 C 0.7552(4) 0.49536(15) 0.43846(10) 0.0197(11) Uani 1 1 d . . . . .
C96 C 0.8550(4) 0.48816(16) 0.44107(11) 0.0226(11) Uani 1 1 d . . . . .
C97 C 0.9075(4) 0.49780(19) 0.47013(12) 0.0347(14) Uani 1 1 d . . . . .
H97A H 0.895091 0.530612 0.476436 0.052 Uiso 1 1 calc R U . . .
H97B H 0.976928 0.493339 0.467461 0.052 Uiso 1 1 calc R U . . .
H97C H 0.884739 0.475703 0.485398 0.052 Uiso 1 1 calc R U . . .
C98 C 0.9033(4) 0.47381(16) 0.41601(11) 0.0253(12) Uani 1 1 d . . . . .
H98 H 0.970609 0.467828 0.417459 0.030 Uiso 1 1 calc R U . . .
C99 C 0.8559(4) 0.46781(16) 0.38846(11) 0.0248(12) Uani 1 1 d . . . . .
C100 C 0.9136(5) 0.45733(19) 0.36099(13) 0.0395(15) Uani 1 1 d . . . . .
H10D H 0.948103 0.486118 0.354937 0.059 Uiso 1 1 calc R U . . .
H10E H 0.870076 0.447132 0.344780 0.059 Uiso 1 1 calc R U . . .
H10F H 0.960141 0.431932 0.365417 0.059 Uiso 1 1 calc R U . . .
C101 C 0.7565(4) 0.47368(16) 0.38736(11) 0.0261(12) Uani 1 1 d . . . . .
H101 H 0.723021 0.468546 0.368981 0.031 Uiso 1 1 calc R U . . .
C102 C 0.7045(4) 0.48681(16) 0.41222(11) 0.0218(11) Uani 1 1 d . . . . .
C103 C 0.5967(4) 0.49224(19) 0.41046(12) 0.0317(13) Uani 1 1 d . . . . .
H10G H 0.567175 0.473169 0.426189 0.048 Uiso 1 1 calc R U . . .
H10H H 0.572963 0.481273 0.390928 0.048 Uiso 1 1 calc R U . . .
H10I H 0.579568 0.525820 0.413135 0.048 Uiso 1 1 calc R U . . .
C104 C 0.6821(4) 0.70485(16) 0.41349(9) 0.0158(10) Uani 1 1 d . . . . .
C105 C 0.6382(3) 0.65865(15) 0.40879(9) 0.0149(10) Uani 1 1 d . . . . .
H105 H 0.568317 0.655185 0.403407 0.018 Uiso 1 1 calc R U . . .
C106 C 0.7063(3) 0.62034(16) 0.40434(10) 0.0163(10) Uani 1 1 d . . . . .
H106 H 0.683523 0.588872 0.396511 0.020 Uiso 1 1 calc R U . . .
C107 C 0.8071(3) 0.63240(15) 0.40370(9) 0.0155(10) Uani 1 1 d . . . . .
C108 C 0.8768(3) 0.59220(16) 0.39955(11) 0.0204(11) Uani 1 1 d . . . . .
H10J H 0.941562 0.602451 0.405819 0.031 Uiso 1 1 calc R U . . .
H10K H 0.877289 0.582952 0.378478 0.031 Uiso 1 1 calc R U . . .
H10L H 0.857123 0.564924 0.411661 0.031 Uiso 1 1 calc R U . . .
C109 C 0.8408(3) 0.67963(16) 0.39788(10) 0.0161(10) Uani 1 1 d . . . . .
H109 H 0.900623 0.684842 0.386165 0.019 Uiso 1 1 calc R U . . .
C110 C 0.7748(3) 0.71826(16) 0.40292(9) 0.0160(10) Uani 1 1 d . . . . .
H110 H 0.786384 0.750614 0.394370 0.019 Uiso 1 1 calc R U . . .
B3 B 0.9425(4) 0.73119(18) 0.49857(12) 0.0154(11) Uani 1 1 d . . . . .
B4 B 0.6434(4) 0.60993(19) 0.51347(12) 0.0173(12) Uani 1 1 d . . . . .
Ta5 Ta 0.61596(2) 0.36064(2) 0.22635(2) 0.01212(4) Uani 1 1 d . . . . .
Ta6 Ta 0.48600(2) 0.29299(2) 0.22463(2) 0.01068(4) Uani 1 1 d . . . . .
N17 N 0.8643(3) 0.35316(13) 0.21786(8) 0.0189(9) Uani 1 1 d . . . . .
N18 N 0.7758(3) 0.39162(14) 0.18598(8) 0.0203(9) Uani 1 1 d . . . . .
N19 N 0.6440(3) 0.45229(13) 0.19263(9) 0.0214(9) Uani 1 1 d . . . . .
N20 N 0.5903(3) 0.48530(13) 0.23242(9) 0.0233(10) Uani 1 1 d . . . . .
N21 N 0.5077(3) 0.16951(12) 0.21840(8) 0.0163(9) Uani 1 1 d . . . . .
N22 N 0.4453(3) 0.21142(12) 0.18274(8) 0.0152(8) Uani 1 1 d . . . . .
N23 N 0.3138(3) 0.27272(12) 0.18468(8) 0.0139(8) Uani 1 1 d . . . . .
N24 N 0.2320(3) 0.30338(12) 0.22043(8) 0.0136(8) Uani 1 1 d . . . . .
C111 C 0.7709(3) 0.36370(15) 0.21072(10) 0.0169(10) Uani 1 1 d . . . . .
C112 C 0.6083(3) 0.44183(16) 0.21987(10) 0.0180(10) Uani 1 1 d . . . . .
C113 C 0.8704(4) 0.39840(18) 0.17821(12) 0.0287(12) Uani 1 1 d . . . . .
H113 H 0.892275 0.416750 0.161859 0.034 Uiso 1 1 calc R U . . .
C114 C 0.9265(4) 0.37437(18) 0.19795(12) 0.0300(13) Uani 1 1 d . . . . .
H114 H 0.994842 0.372385 0.198161 0.036 Uiso 1 1 calc R U . . .
C115 C 0.8933(3) 0.31779(16) 0.23963(10) 0.0176(10) Uani 1 1 d . . . . .
C116 C 0.9134(3) 0.33110(17) 0.26902(10) 0.0194(11) Uani 1 1 d . . . . .
C117 C 0.9089(4) 0.38263(18) 0.27857(12) 0.0310(13) Uani 1 1 d . . . . .
H11A H 0.965013 0.399689 0.270974 0.046 Uiso 1 1 calc R U . . .
H11B H 0.909011 0.384439 0.300403 0.046 Uiso 1 1 calc R U . . .
H11C H 0.849746 0.397184 0.270531 0.046 Uiso 1 1 calc R U . . .
C118 C 0.9352(3) 0.29519(18) 0.28935(11) 0.0237(11) Uani 1 1 d . . . . .
H118 H 0.947893 0.303422 0.309595 0.028 Uiso 1 1 calc R U . . .
C119 C 0.9390(4) 0.24794(18) 0.28102(11) 0.0230(11) Uani 1 1 d . . . . .
C120 C 0.9605(4) 0.2091(2) 0.30352(11) 0.0341(14) Uani 1 1 d . . . . .
H12A H 0.972456 0.223398 0.323181 0.051 Uiso 1 1 calc R U . . .
H12B H 1.017760 0.191342 0.297436 0.051 Uiso 1 1 calc R U . . .
H12C H 0.905350 0.187417 0.304527 0.051 Uiso 1 1 calc R U . . .
C121 C 0.9215(4) 0.23635(16) 0.25140(10) 0.0209(11) Uani 1 1 d . . . . .
H121 H 0.925979 0.203987 0.245399 0.025 Uiso 1 1 calc R U . . .
C122 C 0.8977(3) 0.27063(17) 0.23023(10) 0.0195(10) Uani 1 1 d . . . . .
C123 C 0.8746(4) 0.25745(18) 0.19838(10) 0.0301(13) Uani 1 1 d . . . . .
H12D H 0.806809 0.264723 0.193878 0.045 Uiso 1 1 calc R U . . .
H12E H 0.886018 0.223328 0.195496 0.045 Uiso 1 1 calc R U . . .
H12F H 0.915869 0.275705 0.185028 0.045 Uiso 1 1 calc R U . . .
C124 C 0.6491(4) 0.50071(18) 0.18841(12) 0.0323(13) Uani 1 1 d . . . . .
H124 H 0.672196 0.516459 0.171191 0.039 Uiso 1 1 calc R U . . .
C125 C 0.6155(4) 0.52167(18) 0.21300(13) 0.0335(14) Uani 1 1 d . . . . .
H125 H 0.609908 0.554927 0.216482 0.040 Uiso 1 1 calc R U . . .
C126 C 0.5473(4) 0.49521(16) 0.26060(11) 0.0230(11) Uani 1 1 d . . . . .
C127 C 0.4480(4) 0.50520(15) 0.26114(11) 0.0238(12) Uani 1 1 d . . . . .
C128 C 0.3871(4) 0.50169(18) 0.23278(12) 0.0323(13) Uani 1 1 d . . . . .
H12G H 0.407562 0.526161 0.218643 0.048 Uiso 1 1 calc R U . . .
H12H H 0.319126 0.506510 0.237538 0.048 Uiso 1 1 calc R U . . .
H12I H 0.395402 0.470116 0.223863 0.048 Uiso 1 1 calc R U . . .
C129 C 0.4073(4) 0.51677(16) 0.28840(12) 0.0270(9) Uani 1 1 d . . . . .
H129 H 0.340159 0.523210 0.289031 0.032 Uiso 1 1 calc R U . . .
C130 C 0.4613(4) 0.51921(16) 0.31462(12) 0.0295(13) Uani 1 1 d . . . . .
C131 C 0.4167(5) 0.5345(2) 0.34322(13) 0.0439(16) Uani 1 1 d . . . . .
H13D H 0.435360 0.567451 0.347653 0.066 Uiso 1 1 calc R U . . .
H13E H 0.439176 0.513674 0.359436 0.066 Uiso 1 1 calc R U . . .
H13F H 0.346359 0.532424 0.341308 0.066 Uiso 1 1 calc R U . . .
C132 C 0.5593(4) 0.50917(16) 0.31309(11) 0.0263(12) Uani 1 1 d . . . . .
H132 H 0.597285 0.510364 0.330897 0.032 Uiso 1 1 calc R U . . .
C133 C 0.6039(4) 0.49741(16) 0.28643(12) 0.0270(9) Uani 1 1 d . . . . .
C134 C 0.7106(4) 0.48825(19) 0.28550(13) 0.0349(14) Uani 1 1 d . . . . .
H13G H 0.722061 0.454830 0.280330 0.052 Uiso 1 1 calc R U . . .
H13H H 0.739781 0.495066 0.305101 0.052 Uiso 1 1 calc R U . . .
H13I H 0.739638 0.508869 0.270465 0.052 Uiso 1 1 calc R U . . .
C135 C 0.4894(3) 0.21527(15) 0.20973(9) 0.0135(9) Uani 1 1 d . . . . .
C136 C 0.3242(3) 0.29431(14) 0.21156(9) 0.0133(9) Uani 1 1 d . . . . .
C137 C 0.4354(4) 0.16435(16) 0.17440(10) 0.0222(11) Uani 1 1 d . . . . .
H137 H 0.406475 0.152741 0.156474 0.027 Uiso 1 1 calc R U . . .
C138 C 0.4746(4) 0.13805(17) 0.19661(11) 0.0246(12) Uani 1 1 d . . . . .
H138 H 0.478912 0.104297 0.197244 0.030 Uiso 1 1 calc R U . . .
C139 C 0.5554(3) 0.15320(14) 0.24544(10) 0.0159(10) Uani 1 1 d . . . . .
C140 C 0.5003(3) 0.14415(14) 0.27053(10) 0.0158(10) Uani 1 1 d . . . . .
C141 C 0.3932(4) 0.15475(18) 0.27005(12) 0.0283(12) Uani 1 1 d . . . . .
H14A H 0.382879 0.188660 0.265931 0.043 Uiso 1 1 calc R U . . .
H14B H 0.366027 0.146737 0.289460 0.043 Uiso 1 1 calc R U . . .
H14C H 0.361345 0.135696 0.254444 0.043 Uiso 1 1 calc R U . . .
C142 C 0.5469(4) 0.12627(15) 0.29571(10) 0.0211(11) Uani 1 1 d . . . . .
H142 H 0.510227 0.119815 0.312968 0.025 Uiso 1 1 calc R U . . .
C143 C 0.6455(4) 0.11747(15) 0.29655(10) 0.0201(11) Uani 1 1 d . . . . .
C144 C 0.6938(4) 0.09591(18) 0.32367(10) 0.0282(12) Uani 1 1 d . . . . .
H14D H 0.688008 0.117714 0.340612 0.042 Uiso 1 1 calc R U . . .
H14E H 0.762166 0.090427 0.319639 0.042 Uiso 1 1 calc R U . . .
H14F H 0.662781 0.065548 0.328408 0.042 Uiso 1 1 calc R U . . .
C145 C 0.6979(4) 0.12780(16) 0.27118(10) 0.0221(11) Uani 1 1 d . . . . .
H145 H 0.765533 0.122512 0.271491 0.026 Uiso 1 1 calc R U . . .
C146 C 0.6542(4) 0.14566(15) 0.24531(10) 0.0195(11) Uani 1 1 d . . . . .
C147 C 0.7125(4) 0.15650(19) 0.21800(11) 0.0308(13) Uani 1 1 d . . . . .
H14G H 0.686892 0.138271 0.200998 0.046 Uiso 1 1 calc R U . . .
H14H H 0.779968 0.147659 0.221731 0.046 Uiso 1 1 calc R U . . .
H14I H 0.708493 0.190620 0.213541 0.046 Uiso 1 1 calc R U . . .
C148 C 0.2182(3) 0.26744(16) 0.17699(10) 0.0174(10) Uani 1 1 d . . . . .
H148 H 0.193291 0.252945 0.159323 0.021 Uiso 1 1 calc R U . . .
C149 C 0.1661(3) 0.28655(16) 0.19904(10) 0.0193(10) Uani 1 1 d . . . . .
H149 H 0.097813 0.288254 0.199887 0.023 Uiso 1 1 calc R U . . .
C150 C 0.2058(3) 0.33307(16) 0.24516(10) 0.0161(10) Uani 1 1 d . . . . .
C151 C 0.1959(3) 0.38190(16) 0.23997(10) 0.0167(10) Uani 1 1 d . . . . .
C152 C 0.2158(4) 0.40292(16) 0.20975(10) 0.0238(11) Uani 1 1 d . . . . .
H15A H 0.283629 0.397831 0.204891 0.036 Uiso 1 1 calc R U . . .
H15B H 0.202088 0.437156 0.210057 0.036 Uiso 1 1 calc R U . . .
H15C H 0.174570 0.387451 0.194666 0.036 Uiso 1 1 calc R U . . .
C153 C 0.1721(3) 0.41039(17) 0.26394(11) 0.0221(11) Uani 1 1 d . . . . .
H153 H 0.164549 0.443685 0.260923 0.026 Uiso 1 1 calc R U . . .
C154 C 0.1588(3) 0.39174(18) 0.29225(11) 0.0231(11) Uani 1 1 d . . . . .
C155 C 0.1371(4) 0.42457(19) 0.31813(12) 0.0338(13) Uani 1 1 d . . . . .
H15D H 0.191163 0.446545 0.321333 0.051 Uiso 1 1 calc R U . . .
H15E H 0.127662 0.405608 0.336205 0.051 Uiso 1 1 calc R U . . .
H15F H 0.078390 0.442776 0.313594 0.051 Uiso 1 1 calc R U . . .
C156 C 0.1669(3) 0.34291(17) 0.29637(11) 0.0222(11) Uani 1 1 d . . . . .
H156 H 0.156903 0.329881 0.315626 0.027 Uiso 1 1 calc R U . . .
C157 C 0.1895(3) 0.31240(16) 0.27278(10) 0.0190(10) Uani 1 1 d . . . . .
C158 C 0.1976(4) 0.25965(17) 0.27718(11) 0.0270(12) Uani 1 1 d . . . . .
H15G H 0.157566 0.243266 0.262175 0.040 Uiso 1 1 calc R U . . .
H15H H 0.175526 0.251292 0.297170 0.040 Uiso 1 1 calc R U . . .
H15I H 0.264964 0.249894 0.275089 0.040 Uiso 1 1 calc R U . . .
C159 C 0.6298(4) 0.28694(15) 0.26090(9) 0.0144(10) Uani 1 1 d . . . . .
C160 C 0.6655(3) 0.33347(15) 0.26993(10) 0.0165(10) Uani 1 1 d . . . . .
H160 H 0.733106 0.338308 0.277411 0.020 Uiso 1 1 calc R U . . .
C161 C 0.5906(3) 0.36770(15) 0.27531(9) 0.0154(10) Uani 1 1 d . . . . .
H161 H 0.606444 0.398261 0.285740 0.018 Uiso 1 1 calc R U . . .
C162 C 0.4924(3) 0.35243(14) 0.27269(9) 0.0125(9) Uani 1 1 d . . . . .
C163 C 0.4153(3) 0.38976(15) 0.27745(10) 0.0181(10) Uani 1 1 d . . . . .
H16A H 0.433106 0.409516 0.294700 0.027 Uiso 1 1 calc R U . . .
H16B H 0.353501 0.374056 0.281088 0.027 Uiso 1 1 calc R U . . .
H16C H 0.409411 0.409861 0.259643 0.027 Uiso 1 1 calc R U . . .
C164 C 0.4642(3) 0.30344(15) 0.27401(9) 0.0138(9) Uani 1 1 d . . . . .
H164 H 0.402105 0.294049 0.283395 0.017 Uiso 1 1 calc R U . . .
C165 C 0.5385(3) 0.26819(15) 0.26869(9) 0.0138(10) Uani 1 1 d . . . . .
H165 H 0.530891 0.234307 0.275101 0.017 Uiso 1 1 calc R U . . .
B5 B 0.6783(4) 0.4100(2) 0.17361(13) 0.0215(13) Uani 1 1 d . . . . .
B6 B 0.4068(4) 0.25815(18) 0.16894(11) 0.0150(11) Uani 1 1 d . . . . .
C166 C 0.6174(5) 0.0430(2) 0.58497(14) 0.0532(19) Uani 1 1 d . . . . .
H16D H 0.569077 0.053403 0.570161 0.080 Uiso 1 1 calc R U . . .
H16E H 0.592213 0.047608 0.605063 0.080 Uiso 1 1 calc R U . . .
H16F H 0.631700 0.009155 0.581918 0.080 Uiso 1 1 calc R U . . .
C167 C 0.7149(5) 0.0739(2) 0.58127(13) 0.0515(19) Uani 1 1 d . . . . .
H16G H 0.761814 0.065892 0.597379 0.062 Uiso 1 1 calc R U . . .
H16H H 0.744687 0.066835 0.561853 0.062 Uiso 1 1 calc R U . . .
C168 C 0.6884(5) 0.1245(2) 0.58289(16) 0.0562(19) Uani 1 1 d . . . . .
H16I H 0.652271 0.130604 0.601369 0.067 Uiso 1 1 calc R U . . .
H16J H 0.646390 0.133004 0.565636 0.067 Uiso 1 1 calc R U . . .
C169 C 0.7821(5) 0.1560(3) 0.58272(15) 0.063(2) Uani 1 1 d . . . . .
H16K H 0.763162 0.189560 0.585864 0.075 Uiso 1 1 calc R U . . .
H16L H 0.823464 0.146423 0.599904 0.075 Uiso 1 1 calc R U . . .
C170 C 0.8395(5) 0.1535(2) 0.55579(14) 0.0526(18) Uani 1 1 d . . . . .
H17A H 0.874129 0.122628 0.556263 0.063 Uiso 1 1 calc R U . . .
H17B H 0.889081 0.178746 0.557336 0.063 Uiso 1 1 calc R U . . .
C171 C 0.7930(5) 0.1578(3) 0.52594(14) 0.064(2) Uani 1 1 d . . . . .
H17C H 0.842749 0.160252 0.510732 0.096 Uiso 1 1 calc R U . . .
H17D H 0.752554 0.186420 0.525339 0.096 Uiso 1 1 calc R U . . .
H17E H 0.753036 0.129679 0.521990 0.096 Uiso 1 1 calc R U . . .
C172 C 0.2644(6) 0.4486(2) 0.39904(17) 0.071(2) Uani 1 1 d . . . . .
H17F H 0.199676 0.443253 0.390578 0.107 Uiso 1 1 calc R U . . .
H17G H 0.279669 0.482633 0.398291 0.107 Uiso 1 1 calc R U . . .
H17H H 0.266516 0.437704 0.419807 0.107 Uiso 1 1 calc R U . . .
C173 C 0.3378(6) 0.4209(3) 0.3811(2) 0.075(2) Uani 1 1 d . . . . .
H17I H 0.337277 0.432931 0.360302 0.090 Uiso 1 1 calc R U . . .
H17J H 0.402998 0.426381 0.389690 0.090 Uiso 1 1 calc R U . . .
C174 C 0.3183(5) 0.3703(2) 0.38071(16) 0.0565(19) Uani 1 1 d . . . . .
H17K H 0.249214 0.365423 0.375696 0.068 Uiso 1 1 calc R U . . .
H17L H 0.329909 0.357513 0.401036 0.068 Uiso 1 1 calc R U . . .
C175 C 0.3803(5) 0.3407(3) 0.35812(15) 0.061(2) Uani 1 1 d . . . . .
H17M H 0.364260 0.306575 0.360333 0.074 Uiso 1 1 calc R U . . .
H17N H 0.361899 0.350335 0.337557 0.074 Uiso 1 1 calc R U . . .
C176 C 0.4854(5) 0.3466(3) 0.36200(16) 0.061(2) Uani 1 1 d . . . . .
H17O H 0.502266 0.380544 0.359392 0.073 Uiso 1 1 calc R U . . .
H17P H 0.518535 0.328129 0.346379 0.073 Uiso 1 1 calc R U . . .
C177 C 0.5206(6) 0.3302(3) 0.39206(16) 0.070(2) Uani 1 1 d . . . . .
H17Q H 0.591229 0.330653 0.392702 0.104 Uiso 1 1 calc R U . . .
H17R H 0.497736 0.297715 0.395688 0.104 Uiso 1 1 calc R U . . .
H17S H 0.495813 0.351510 0.407453 0.104 Uiso 1 1 calc R U . . .
C178 C 0.8240(14) 0.6199(7) 0.3166(4) 0.060(3) Uani 0.521(11) 1 d . . P A 1
H17T H 0.833730 0.645478 0.331212 0.091 Uiso 0.521(11) 1 calc R U P A 1
H17U H 0.880662 0.598993 0.316761 0.091 Uiso 0.521(11) 1 calc R U P A 1
H17V H 0.766827 0.601355 0.321811 0.091 Uiso 0.521(11) 1 calc R U P A 1
C179 C 0.8119(12) 0.6383(6) 0.2900(4) 0.060(3) Uani 0.521(11) 1 d . . P A 1
H17W H 0.785104 0.670429 0.293566 0.072 Uiso 0.521(11) 1 calc R U P A 1
H17X H 0.758570 0.619630 0.280787 0.072 Uiso 0.521(11) 1 calc R U P A 1
C180 C 0.8830(11) 0.6453(6) 0.2650(3) 0.060(3) Uani 0.521(11) 1 d . . P A 1
H18D H 0.910162 0.677786 0.266727 0.072 Uiso 0.521(11) 1 calc R U P A 1
H18E H 0.847300 0.643462 0.245758 0.072 Uiso 0.521(11) 1 calc R U P A 1
C181 C 0.9665(11) 0.6100(5) 0.2641(3) 0.060(4) Uani 0.521(11) 1 d . . P A 1
H18F H 1.009275 0.619104 0.247623 0.072 Uiso 0.521(11) 1 calc R U P A 1
H18G H 1.004345 0.612912 0.282964 0.072 Uiso 0.521(11) 1 calc R U P A 1
C182 C 0.9383(16) 0.5587(6) 0.2601(5) 0.049(5) Uani 0.521(11) 1 d . . P A 1
H18H H 0.900953 0.548811 0.277660 0.059 Uiso 0.521(11) 1 calc R U P A 1
H18I H 0.894904 0.556447 0.242414 0.059 Uiso 0.521(11) 1 calc R U P A 1
C183 C 1.0188(15) 0.5243(6) 0.2563(3) 0.079(7) Uani 0.521(11) 1 d . . P A 1
H18J H 1.066868 0.538073 0.242972 0.118 Uiso 0.521(11) 1 calc R U P A 1
H18K H 0.993665 0.494734 0.247551 0.118 Uiso 0.521(11) 1 calc R U P A 1
H18L H 1.048986 0.517529 0.275716 0.118 Uiso 0.521(11) 1 calc R U P A 1
C184 C 0.8612(13) 0.6374(7) 0.3194(4) 0.057(5) Uani 0.479(11) 1 d . . P A 2
H18M H 0.893308 0.606858 0.323320 0.085 Uiso 0.479(11) 1 calc R U P A 2
H18N H 0.795634 0.636402 0.327141 0.085 Uiso 0.479(11) 1 calc R U P A 2
H18O H 0.897518 0.663031 0.329233 0.085 Uiso 0.479(11) 1 calc R U P A 2
C185 C 0.8573(13) 0.6457(6) 0.2883(4) 0.053(3) Uani 0.479(11) 1 d . . P A 2
H18P H 0.914334 0.665974 0.284665 0.064 Uiso 0.479(11) 1 calc R U P A 2
H18Q H 0.800891 0.666999 0.285581 0.064 Uiso 0.479(11) 1 calc R U P A 2
C186 C 0.8522(12) 0.6122(5) 0.2606(3) 0.053(3) Uani 0.479(11) 1 d . . P A 2
H18R H 0.786504 0.598698 0.258782 0.064 Uiso 0.479(11) 1 calc R U P A 2
H18S H 0.864001 0.631273 0.242386 0.064 Uiso 0.479(11) 1 calc R U P A 2
C187 C 0.922(2) 0.5732(9) 0.2621(7) 0.053(3) Uani 0.479(11) 1 d . . P A 2
H18T H 0.909851 0.551438 0.245137 0.064 Uiso 0.479(11) 1 calc R U P A 2
H18U H 0.911589 0.555029 0.280706 0.064 Uiso 0.479(11) 1 calc R U P A 2
C188 C 1.0281(9) 0.5890(4) 0.2616(2) 0.029(3) Uani 0.479(11) 1 d . . P A 2
H18V H 1.037246 0.610773 0.244438 0.035 Uiso 0.479(11) 1 calc R U P A 2
H18W H 1.043475 0.607018 0.280023 0.035 Uiso 0.479(11) 1 calc R U P A 2
C189 C 1.0985(11) 0.5471(5) 0.2590(3) 0.038(4) Uani 0.479(11) 1 d . . P A 2
H18X H 1.081034 0.527920 0.241477 0.058 Uiso 0.479(11) 1 calc R U P A 2
H18Y H 1.095146 0.527417 0.276978 0.058 Uiso 0.479(11) 1 calc R U P A 2
H H 1.164217 0.559341 0.256888 0.058 Uiso 0.479(11) 1 calc R U P A 2
H104 H 0.636(3) 0.7309(14) 0.4176(8) 0.000 Uiso 1 1 d . U . . .
H3A H 0.874(3) 0.7056(13) 0.4908(8) 0.004(10) Uiso 1 1 d . . . . .
H4A H 0.697(3) 0.6319(16) 0.5028(10) 0.020(13) Uiso 1 1 d . . . . .
HA H 0.722(4) 0.6978(18) 0.4662(11) 0.043(16) Uiso 1 1 d . . . . .
HB H 0.828(3) 0.6341(16) 0.4584(10) 0.028(14) Uiso 1 1 d . . . . .
H3B H 0.955(4) 0.7332(16) 0.5234(10) 0.028(14) Uiso 1 1 d . . . . .
H2A H 0.702(3) 0.2251(13) 0.3172(8) 0.000 Uiso 1 1 d . U . . .
H1A H 0.934(3) 0.1144(15) 0.3420(9) 0.017(12) Uiso 1 1 d . . . . .
HC H 0.922(3) 0.1847(16) 0.3716(10) 0.023(13) Uiso 1 1 d . . . . .
H2B H 0.781(3) 0.1989(15) 0.3477(9) 0.013(11) Uiso 1 1 d . . . . .
HD H 0.814(3) 0.1302(16) 0.3852(10) 0.026(13) Uiso 1 1 d . . . . .
H49 H 1.012(3) 0.2212(16) 0.4193(9) 0.009(12) Uiso 1 1 d . . . . .
H1B H 0.971(3) 0.0832(16) 0.3083(10) 0.022(13) Uiso 1 1 d . . . . .
H6A H 0.402(3) 0.2579(13) 0.1458(8) 0.000 Uiso 1 1 d . U . . .
H159 H 0.676(3) 0.2645(14) 0.2567(8) 0.001(10) Uiso 1 1 d . . . . .
HE H 0.480(4) 0.358(2) 0.2138(13) 0.061(19) Uiso 1 1 d . . . . .
HF H 0.600(4) 0.3038(17) 0.2055(11) 0.035(15) Uiso 1 1 d . . . . .
H5A H 0.623(4) 0.3798(17) 0.1806(10) 0.030(14) Uiso 1 1 d . . . . .
H6B H 0.464(3) 0.2862(15) 0.1763(9) 0.018(12) Uiso 1 1 d . . . . .
H5B H 0.680(3) 0.4174(16) 0.1496(10) 0.024(13) Uiso 1 1 d . . . . .
H4B H 0.651(3) 0.6098(16) 0.5386(10) 0.028(14) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Ta1 Ta2 2.6139(3) . ?
Ta1 C1 2.303(4) . ?
Ta1 C2 2.275(5) . ?
Ta1 C49 2.616(4) . ?
Ta1 C54 2.243(4) . ?
Ta1 C55 2.211(4) . ?
Ta2 C25 2.277(4) . ?
Ta2 C26 2.315(5) . ?
Ta2 C49 2.589(5) . ?
Ta2 C50 2.223(4) . ?
Ta2 C51 2.249(4) . ?
Ta2 C52 2.698(4) . ?
N1 C2 1.367(6) . ?
N1 C15 1.391(6) . ?
N1 C16 1.443(6) . ?
N2 C2 1.355(5) . ?
N2 C14 1.373(6) . ?
N2 B1 1.549(7) . ?
N3 C1 1.362(6) . ?
N3 C3 1.379(6) . ?
N3 B1 1.544(7) . ?
N4 C1 1.364(6) . ?
N4 C4 1.390(6) . ?
N4 C5 1.438(6) . ?
N5 C25 1.374(5) . ?
N5 C28 1.388(5) . ?
N5 C29 1.439(5) . ?
N6 C25 1.355(6) . ?
N6 C27 1.374(5) . ?
N6 B2 1.540(6) . ?
N7 C26 1.357(5) . ?
N7 C38 1.382(6) . ?
N7 B2 1.540(6) . ?
N8 C26 1.371(6) . ?
N8 C39 1.393(6) . ?
N8 C40 1.436(5) . ?
C3 C4 1.342(7) . ?
C5 C6 1.382(7) . ?
C5 C12 1.389(7) . ?
C6 C7 1.508(7) . ?
C6 C8 1.396(7) . ?
C8 C9 1.386(7) . ?
C9 C10 1.524(7) . ?
C9 C11 1.391(7) . ?
C11 C12 1.370(7) . ?
C12 C13 1.513(7) . ?
C14 C15 1.348(7) . ?
C16 C17 1.388(6) . ?
C16 C23 1.382(6) . ?
C17 C18 1.519(7) . ?
C17 C19 1.384(7) . ?
C19 C20 1.387(7) . ?
C20 C21 1.511(7) . ?
C20 C22 1.393(7) . ?
C22 C23 1.402(6) . ?
C23 C24 1.498(6) . ?
C27 C28 1.349(6) . ?
C29 C30 1.386(6) . ?
C29 C36 1.389(7) . ?
C30 C31 1.495(7) . ?
C30 C32 1.392(6) . ?
C32 C33 1.375(7) . ?
C33 C34 1.516(6) . ?
C33 C35 1.384(6) . ?
C35 C36 1.388(6) . ?
C36 C37 1.504(6) . ?
C38 C39 1.341(7) . ?
C40 C41 1.387(6) . ?
C40 C47 1.397(6) . ?
C41 C42 1.519(6) . ?
C41 C43 1.391(6) . ?
C43 C44 1.393(6) . ?
C44 C45 1.517(7) . ?
C44 C46 1.389(7) . ?
C46 C47 1.380(6) . ?
C47 C48 1.508(6) . ?
C49 C50 1.416(7) . ?
C49 C55 1.450(6) . ?
C50 C51 1.441(6) . ?
C51 C52 1.433(6) . ?
C52 C53 1.499(6) . ?
C52 C54 1.446(6) . ?
C54 C55 1.441(6) . ?
Ta3 Ta4 2.6142(3) . ?
Ta3 C56 2.276(4) . ?
Ta3 C57 2.305(5) . ?
Ta3 C104 2.611(5) . ?
Ta3 C107 2.678(4) . ?
Ta3 C109 2.240(4) . ?
Ta3 C110 2.212(4) . ?
Ta4 C80 2.263(5) . ?
Ta4 C81 2.304(5) . ?
Ta4 C104 2.607(4) . ?
Ta4 C105 2.212(4) . ?
Ta4 C106 2.237(4) . ?
N9 C57 1.365(6) . ?
N9 C70 1.395(6) . ?
N9 C71 1.433(6) . ?
N10 C57 1.357(5) . ?
N10 C69 1.377(6) . ?
N10 B3 1.540(7) . ?
N11 C56 1.356(6) . ?
N11 C58 1.378(6) . ?
N11 B3 1.541(6) . ?
N12 C56 1.370(5) . ?
N12 C59 1.400(6) . ?
N12 C60 1.438(6) . ?
N13 C81 1.366(6) . ?
N13 C94 1.402(6) . ?
N13 C95 1.438(6) . ?
N14 C81 1.356(6) . ?
N14 C93 1.387(6) . ?
N14 B4 1.540(6) . ?
N15 C80 1.364(5) . ?
N15 C82 1.371(6) . ?
N15 B4 1.542(6) . ?
N16 C80 1.366(6) . ?
N16 C83 1.387(6) . ?
N16 C84 1.445(5) . ?
C58 C59 1.341(6) . ?
C60 C61 1.389(7) . ?
C60 C67 1.395(6) . ?
C61 C62 1.505(7) . ?
C61 C63 1.389(7) . ?
C63 C64 1.390(7) . ?
C64 C65 1.508(7) . ?
C64 C66 1.387(7) . ?
C66 C67 1.394(7) . ?
C67 C68 1.500(7) . ?
C69 C70 1.346(7) . ?
C71 C72 1.404(6) . ?
C71 C78 1.393(6) . ?
C72 C73 1.499(6) . ?
C72 C74 1.389(6) . ?
C74 C75 1.401(6) . ?
C75 C76 1.508(7) . ?
C75 C77 1.384(7) . ?
C77 C78 1.390(7) . ?
C78 C79 1.512(6) . ?
C82 C83 1.351(6) . ?
C84 C85 1.374(6) . ?
C84 C91 1.401(6) . ?
C85 C86 1.512(7) . ?
C85 C87 1.390(6) . ?
C87 C88 1.386(7) . ?
C88 C89 1.504(6) . ?
C88 C90 1.390(7) . ?
C90 C91 1.386(6) . ?
C91 C92 1.503(6) . ?
C93 C94 1.333(7) . ?
C95 C96 1.403(7) . ?
C95 C102 1.382(6) . ?
C96 C97 1.507(7) . ?
C96 C98 1.377(7) . ?
C98 C99 1.400(7) . ?
C99 C100 1.509(7) . ?
C99 C101 1.389(7) . ?
C101 C102 1.387(7) . ?
C102 C103 1.504(7) . ?
C104 C105 1.447(6) . ?
C104 C110 1.428(7) . ?
C105 C106 1.448(6) . ?
C106 C107 1.439(6) . ?
C107 C108 1.500(6) . ?
C107 C109 1.432(6) . ?
C109 C110 1.440(6) . ?
Ta5 Ta6 2.6193(3) . ?
Ta5 C111 2.273(5) . ?
Ta5 C112 2.300(4) . ?
Ta5 C159 2.590(4) . ?
Ta5 C160 2.197(4) . ?
Ta5 C161 2.238(4) . ?
Ta6 C135 2.283(4) . ?
Ta6 C136 2.311(5) . ?
Ta6 C159 2.559(4) . ?
Ta6 C164 2.258(4) . ?
Ta6 C165 2.207(4) . ?
N17 C111 1.362(6) . ?
N17 C114 1.386(6) . ?
N17 C115 1.445(6) . ?
N18 C111 1.361(6) . ?
N18 C113 1.376(6) . ?
N18 B5 1.542(7) . ?
N19 C112 1.358(6) . ?
N19 C124 1.375(6) . ?
N19 B5 1.541(7) . ?
N20 C112 1.369(6) . ?
N20 C125 1.390(6) . ?
N20 C126 1.433(6) . ?
N21 C135 1.365(5) . ?
N21 C138 1.390(6) . ?
N21 C139 1.446(5) . ?
N22 C135 1.351(5) . ?
N22 C137 1.380(5) . ?
N22 B6 1.542(6) . ?
N23 C136 1.354(5) . ?
N23 C148 1.374(6) . ?
N23 B6 1.536(7) . ?
N24 C136 1.369(6) . ?
N24 C149 1.397(6) . ?
N24 C150 1.439(5) . ?
C113 C114 1.350(7) . ?
C115 C116 1.393(6) . ?
C115 C122 1.391(6) . ?
C116 C117 1.510(6) . ?
C116 C118 1.389(7) . ?
C118 C119 1.380(7) . ?
C119 C120 1.512(7) . ?
C119 C121 1.385(6) . ?
C121 C122 1.388(6) . ?
C122 C123 1.504(6) . ?
C124 C125 1.340(7) . ?
C126 C127 1.406(7) . ?
C126 C133 1.390(7) . ?
C127 C128 1.518(7) . ?
C127 C129 1.393(7) . ?
C129 C130 1.385(7) . ?
C130 C131 1.496(7) . ?
C130 C132 1.391(7) . ?
C132 C133 1.394(7) . ?
C133 C134 1.504(7) . ?
C137 C138 1.347(6) . ?
C139 C140 1.394(6) . ?
C139 C146 1.387(7) . ?
C140 C141 1.515(7) . ?
C140 C142 1.386(6) . ?
C142 C143 1.390(7) . ?
C143 C144 1.506(6) . ?
C143 C145 1.390(7) . ?
C145 C146 1.393(6) . ?
C146 C147 1.509(7) . ?
C148 C149 1.345(6) . ?
C150 C151 1.397(6) . ?
C150 C157 1.390(6) . ?
C151 C152 1.507(6) . ?
C151 C153 1.384(6) . ?
C153 C154 1.388(7) . ?
C154 C155 1.516(7) . ?
C154 C156 1.388(7) . ?
C156 C157 1.400(6) . ?
C157 C158 1.498(6) . ?
C159 C160 1.452(6) . ?
C159 C165 1.420(6) . ?
C160 C161 1.439(6) . ?
C161 C162 1.431(6) . ?
C162 C163 1.515(6) . ?
C162 C164 1.432(6) . ?
C164 C165 1.452(6) . ?
C166 C167 1.618(9) . ?
C167 C168 1.471(8) . ?
C168 C169 1.571(9) . ?
C169 C170 1.459(9) . ?
C170 C171 1.481(8) . ?
C172 C173 1.523(10) . ?
C173 C174 1.446(9) . ?
C174 C175 1.576(9) . ?
C175 C176 1.474(9) . ?
C176 C177 1.498(9) . ?
C178 C179 1.31(2) . ?
C179 C180 1.52(2) . ?
C180 C181 1.525(19) . ?
C181 C182 1.50(2) . ?
C182 C183 1.49(2) . ?
C184 C185 1.41(2) . ?
C185 C186 1.56(2) . ?
C186 C187 1.46(3) . ?
C187 C188 1.54(4) . ?
C188 C189 1.534(16) . ?

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
Ta2 Ta1 C49 59.34(11) . . ?
C1 Ta1 Ta2 130.27(12) . . ?
C1 Ta1 C49 155.09(15) . . ?
C2 Ta1 Ta2 132.06(11) . . ?
C2 Ta1 C1 87.97(16) . . ?
C2 Ta1 C49 99.40(16) . . ?
C54 Ta1 Ta2 88.70(11) . . ?
C54 Ta1 C1 96.11(16) . . ?
C54 Ta1 C2 118.50(16) . . ?
C54 Ta1 C49 59.43(15) . . ?
C55 Ta1 Ta2 88.92(11) . . ?
C55 Ta1 C1 123.27(16) . . ?
C55 Ta1 C2 91.26(16) . . ?
C55 Ta1 C49 33.65(15) . . ?
C55 Ta1 C54 37.75(16) . . ?
Ta1 Ta2 C52 61.29(9) . . ?
C25 Ta2 Ta1 133.13(11) . . ?
C25 Ta2 C26 87.35(16) . . ?
C25 Ta2 C49 97.60(15) . . ?
C25 Ta2 C52 147.01(14) . . ?
C26 Ta2 Ta1 130.64(10) . . ?
C26 Ta2 C49 155.35(15) . . ?
C26 Ta2 C52 102.06(15) . . ?
C49 Ta2 Ta1 60.36(10) . . ?
C49 Ta2 C52 61.61(14) . . ?
C50 Ta2 Ta1 89.13(12) . . ?
C50 Ta2 C25 89.37(16) . . ?
C50 Ta2 C26 123.49(16) . . ?
C50 Ta2 C49 33.13(15) . . ?
C50 Ta2 C51 37.59(16) . . ?
C50 Ta2 C52 58.94(14) . . ?
C51 Ta2 Ta1 88.99(11) . . ?
C51 Ta2 C25 116.12(15) . . ?
C51 Ta2 C26 96.71(16) . . ?
C51 Ta2 C49 59.40(16) . . ?
C51 Ta2 C52 32.08(14) . . ?
C2 N1 C15 110.6(4) . . ?
C2 N1 C16 124.1(4) . . ?
C15 N1 C16 125.0(4) . . ?
C2 N2 C14 111.4(4) . . ?
C2 N2 B1 114.7(4) . . ?
C14 N2 B1 133.9(4) . . ?
C1 N3 C3 110.8(4) . . ?
C1 N3 B1 116.8(4) . . ?
C3 N3 B1 132.4(4) . . ?
C1 N4 C4 111.0(4) . . ?
C1 N4 C5 126.1(4) . . ?
C4 N4 C5 122.7(4) . . ?
C25 N5 C28 109.6(4) . . ?
C25 N5 C29 127.0(4) . . ?
C28 N5 C29 122.8(4) . . ?
C25 N6 C27 111.2(4) . . ?
C25 N6 B2 116.0(4) . . ?
C27 N6 B2 132.4(4) . . ?
C26 N7 C38 110.8(4) . . ?
C26 N7 B2 116.3(4) . . ?
C38 N7 B2 132.8(4) . . ?
C26 N8 C39 110.4(4) . . ?
C26 N8 C40 125.1(4) . . ?
C39 N8 C40 124.1(4) . . ?
N3 C1 Ta1 108.2(3) . . ?
N3 C1 N4 104.2(4) . . ?
N4 C1 Ta1 147.6(3) . . ?
N1 C2 Ta1 144.9(3) . . ?
N2 C2 Ta1 110.6(3) . . ?
N2 C2 N1 104.3(4) . . ?
C4 C3 N3 107.7(4) . . ?
C3 C4 N4 106.3(4) . . ?
C6 C5 N4 119.4(5) . . ?
C6 C5 C12 122.1(5) . . ?
C12 C5 N4 118.5(4) . . ?
C5 C6 C7 121.2(5) . . ?
C5 C6 C8 117.8(5) . . ?
C8 C6 C7 121.0(5) . . ?
C9 C8 C6 121.5(5) . . ?
C8 C9 C10 119.7(5) . . ?
C8 C9 C11 118.1(5) . . ?
C11 C9 C10 122.2(5) . . ?
C12 C11 C9 122.1(5) . . ?
C5 C12 C13 121.0(5) . . ?
C11 C12 C5 118.2(5) . . ?
C11 C12 C13 120.8(5) . . ?
C15 C14 N2 107.2(4) . . ?
C14 C15 N1 106.5(5) . . ?
C17 C16 N1 118.3(4) . . ?
C23 C16 N1 119.5(4) . . ?
C23 C16 C17 122.1(4) . . ?
C16 C17 C18 119.4(5) . . ?
C19 C17 C16 118.7(5) . . ?
C19 C17 C18 122.0(5) . . ?
C17 C19 C20 121.3(5) . . ?
C19 C20 C21 120.6(5) . . ?
C19 C20 C22 118.7(4) . . ?
C22 C20 C21 120.6(5) . . ?
C20 C22 C23 121.3(4) . . ?
C16 C23 C22 117.8(4) . . ?
C16 C23 C24 121.1(4) . . ?
C22 C23 C24 121.1(4) . . ?
N5 C25 Ta2 145.2(3) . . ?
N6 C25 Ta2 108.9(3) . . ?
N6 C25 N5 104.9(4) . . ?
N7 C26 Ta2 107.9(3) . . ?
N7 C26 N8 104.6(4) . . ?
N8 C26 Ta2 147.3(3) . . ?
C28 C27 N6 106.9(4) . . ?
C27 C28 N5 107.3(4) . . ?
C30 C29 N5 120.2(4) . . ?
C30 C29 C36 122.1(4) . . ?
C36 C29 N5 117.7(4) . . ?
C29 C30 C31 121.4(4) . . ?
C29 C30 C32 117.3(4) . . ?
C32 C30 C31 121.3(4) . . ?
C33 C32 C30 122.6(4) . . ?
C32 C33 C34 121.6(4) . . ?
C32 C33 C35 118.2(4) . . ?
C35 C33 C34 120.2(5) . . ?
C33 C35 C36 121.7(5) . . ?
C29 C36 C37 120.8(4) . . ?
C35 C36 C29 118.0(4) . . ?
C35 C36 C37 121.2(5) . . ?
C39 C38 N7 107.6(4) . . ?
C38 C39 N8 106.7(4) . . ?
C41 C40 N8 119.7(4) . . ?
C41 C40 C47 121.9(4) . . ?
C47 C40 N8 118.5(4) . . ?
C40 C41 C42 120.5(4) . . ?
C40 C41 C43 118.0(4) . . ?
C43 C41 C42 121.5(4) . . ?
C41 C43 C44 121.7(4) . . ?
C43 C44 C45 120.7(4) . . ?
C46 C44 C43 118.1(4) . . ?
C46 C44 C45 121.1(4) . . ?
C47 C46 C44 122.0(4) . . ?
C40 C47 C48 120.7(4) . . ?
C46 C47 C40 118.1(4) . . ?
C46 C47 C48 121.1(4) . . ?
Ta2 C49 Ta1 60.29(10) . . ?
C50 C49 Ta1 111.8(3) . . ?
C50 C49 Ta2 59.1(2) . . ?
C50 C49 C55 124.7(4) . . ?
C55 C49 Ta1 57.7(2) . . ?
C55 C49 Ta2 111.1(3) . . ?
C49 C50 Ta2 87.8(3) . . ?
C49 C50 C51 115.4(4) . . ?
C51 C50 Ta2 72.2(2) . . ?
C50 C51 Ta2 70.2(2) . . ?
C52 C51 Ta2 91.5(3) . . ?
C52 C51 C50 117.4(4) . . ?
C51 C52 Ta2 56.4(2) . . ?
C51 C52 C53 117.8(4) . . ?
C51 C52 C54 122.4(4) . . ?
C53 C52 Ta2 121.0(3) . . ?
C54 C52 Ta2 106.6(3) . . ?
C54 C52 C53 117.0(4) . . ?
C52 C54 Ta1 91.9(3) . . ?
C55 C54 Ta1 69.9(2) . . ?
C55 C54 C52 117.5(4) . . ?
C49 C55 Ta1 88.7(3) . . ?
C54 C55 Ta1 72.3(2) . . ?
C54 C55 C49 114.4(4) . . ?
N3 B1 N2 110.2(4) . . ?
N6 B2 N7 108.9(4) . . ?
Ta4 Ta3 C107 61.74(10) . . ?
C56 Ta3 Ta4 132.68(11) . . ?
C56 Ta3 C57 86.98(16) . . ?
C56 Ta3 C104 98.48(15) . . ?
C56 Ta3 C107 147.85(14) . . ?
C57 Ta3 Ta4 132.02(11) . . ?
C57 Ta3 C104 153.49(15) . . ?
C57 Ta3 C107 100.73(15) . . ?
C104 Ta3 Ta4 59.87(10) . . ?
C104 Ta3 C107 61.72(14) . . ?
C109 Ta3 Ta4 89.38(12) . . ?
C109 Ta3 C56 116.58(16) . . ?
C109 Ta3 C57 94.86(16) . . ?
C109 Ta3 C104 59.44(16) . . ?
C109 Ta3 C107 32.32(14) . . ?
C110 Ta3 Ta4 88.98(12) . . ?
C110 Ta3 C56 90.00(16) . . ?
C110 Ta3 C57 121.68(16) . . ?
C110 Ta3 C104 33.16(15) . . ?
C110 Ta3 C107 59.29(15) . . ?
C110 Ta3 C109 37.72(16) . . ?
C80 Ta4 Ta3 131.62(11) . . ?
C80 Ta4 C81 86.94(16) . . ?
C80 Ta4 C104 97.45(15) . . ?
C81 Ta4 Ta3 131.13(12) . . ?
C81 Ta4 C104 157.15(15) . . ?
C104 Ta4 Ta3 60.00(11) . . ?
C105 Ta4 Ta3 89.23(12) . . ?
C105 Ta4 C80 90.07(16) . . ?
C105 Ta4 C81 124.44(16) . . ?
C105 Ta4 C104 33.70(15) . . ?
C105 Ta4 C106 37.97(16) . . ?
C106 Ta4 Ta3 88.22(12) . . ?
C106 Ta4 C80 118.31(16) . . ?
C106 Ta4 C81 98.46(16) . . ?
C106 Ta4 C104 59.71(15) . . ?
C57 N9 C70 110.2(4) . . ?
C57 N9 C71 126.1(4) . . ?
C70 N9 C71 123.3(4) . . ?
C57 N10 C69 111.0(4) . . ?
C57 N10 B3 116.8(4) . . ?
C69 N10 B3 131.6(4) . . ?
C56 N11 C58 111.2(4) . . ?
C56 N11 B3 116.1(4) . . ?
C58 N11 B3 132.3(4) . . ?
C56 N12 C59 109.9(4) . . ?
C56 N12 C60 125.7(4) . . ?
C59 N12 C60 123.4(4) . . ?
C81 N13 C94 109.7(4) . . ?
C81 N13 C95 124.9(4) . . ?
C94 N13 C95 124.5(4) . . ?
C81 N14 C93 110.2(4) . . ?
C81 N14 B4 117.4(4) . . ?
C93 N14 B4 132.4(4) . . ?
C80 N15 C82 111.2(4) . . ?
C80 N15 B4 114.9(4) . . ?
C82 N15 B4 133.6(4) . . ?
C80 N16 C83 110.9(4) . . ?
C80 N16 C84 124.8(4) . . ?
C83 N16 C84 124.4(4) . . ?
N11 C56 Ta3 109.2(3) . . ?
N11 C56 N12 104.7(4) . . ?
N12 C56 Ta3 145.3(3) . . ?
N9 C57 Ta3 146.0(3) . . ?
N10 C57 Ta3 108.0(3) . . ?
N10 C57 N9 104.8(4) . . ?
C59 C58 N11 107.3(4) . . ?
C58 C59 N12 106.9(4) . . ?
C61 C60 N12 117.3(4) . . ?
C61 C60 C67 122.2(4) . . ?
C67 C60 N12 120.5(4) . . ?
C60 C61 C62 120.1(4) . . ?
C60 C61 C63 118.3(4) . . ?
C63 C61 C62 121.6(5) . . ?
C61 C63 C64 121.6(5) . . ?
C63 C64 C65 120.8(5) . . ?
C66 C64 C63 118.1(5) . . ?
C66 C64 C65 121.0(5) . . ?
C64 C66 C67 122.6(4) . . ?
C60 C67 C68 120.6(4) . . ?
C66 C67 C60 117.1(4) . . ?
C66 C67 C68 122.3(4) . . ?
C70 C69 N10 107.2(4) . . ?
C69 C70 N9 106.8(4) . . ?
C72 C71 N9 119.2(4) . . ?
C78 C71 N9 118.6(4) . . ?
C78 C71 C72 122.2(4) . . ?
C71 C72 C73 120.6(4) . . ?
C74 C72 C71 117.4(4) . . ?
C74 C72 C73 121.9(4) . . ?
C72 C74 C75 121.9(4) . . ?
C74 C75 C76 120.9(4) . . ?
C77 C75 C74 118.4(4) . . ?
C77 C75 C76 120.7(5) . . ?
C75 C77 C78 121.9(5) . . ?
C71 C78 C79 120.7(4) . . ?
C77 C78 C71 118.0(4) . . ?
C77 C78 C79 121.2(4) . . ?
N15 C80 Ta4 111.2(3) . . ?
N15 C80 N16 104.1(4) . . ?
N16 C80 Ta4 144.6(3) . . ?
N13 C81 Ta4 145.8(3) . . ?
N14 C81 Ta4 108.6(3) . . ?
N14 C81 N13 105.4(4) . . ?
C83 C82 N15 107.3(4) . . ?
C82 C83 N16 106.5(4) . . ?
C85 C84 N16 119.4(4) . . ?
C85 C84 C91 122.6(4) . . ?
C91 C84 N16 118.0(4) . . ?
C84 C85 C86 120.7(4) . . ?
C84 C85 C87 118.1(4) . . ?
C87 C85 C86 121.3(4) . . ?
C88 C87 C85 121.8(5) . . ?
C87 C88 C89 120.3(5) . . ?
C87 C88 C90 118.2(4) . . ?
C90 C88 C89 121.5(5) . . ?
C91 C90 C88 122.1(4) . . ?
C84 C91 C92 121.1(4) . . ?
C90 C91 C84 117.2(4) . . ?
C90 C91 C92 121.6(4) . . ?
C94 C93 N14 107.9(4) . . ?
C93 C94 N13 106.8(4) . . ?
C96 C95 N13 117.3(4) . . ?
C102 C95 N13 120.4(5) . . ?
C102 C95 C96 122.3(5) . . ?
C95 C96 C97 120.6(5) . . ?
C98 C96 C95 117.8(5) . . ?
C98 C96 C97 121.6(5) . . ?
C96 C98 C99 121.8(5) . . ?
C98 C99 C100 119.7(5) . . ?
C101 C99 C98 118.0(5) . . ?
C101 C99 C100 122.3(5) . . ?
C102 C101 C99 122.2(5) . . ?
C95 C102 C101 117.8(5) . . ?
C95 C102 C103 121.2(5) . . ?
C101 C102 C103 121.0(4) . . ?
Ta4 C104 Ta3 60.13(9) . . ?
C105 C104 Ta3 110.6(3) . . ?
C105 C104 Ta4 58.0(2) . . ?
C110 C104 Ta3 57.9(2) . . ?
C110 C104 Ta4 111.1(3) . . ?
C110 C104 C105 124.5(4) . . ?
C104 C105 Ta4 88.3(3) . . ?
C104 C105 C106 114.3(4) . . ?
C106 C105 Ta4 72.0(2) . . ?
C105 C106 Ta4 70.1(2) . . ?
C107 C106 Ta4 92.7(3) . . ?
C107 C106 C105 117.7(4) . . ?
C106 C107 Ta3 106.8(3) . . ?
C106 C107 C108 117.0(4) . . ?
C108 C107 Ta3 120.3(3) . . ?
C109 C107 Ta3 56.8(2) . . ?
C109 C107 C106 122.8(4) . . ?
C109 C107 C108 117.5(4) . . ?
C107 C109 Ta3 90.9(3) . . ?
C107 C109 C110 117.3(4) . . ?
C110 C109 Ta3 70.1(2) . . ?
C104 C110 Ta3 88.9(3) . . ?
C104 C110 C109 115.6(4) . . ?
C109 C110 Ta3 72.2(2) . . ?
N10 B3 N11 108.0(4) . . ?
N14 B4 N15 110.0(4) . . ?
C111 Ta5 Ta6 132.23(11) . . ?
C111 Ta5 C112 88.03(16) . . ?
C111 Ta5 C159 98.82(16) . . ?
C112 Ta5 Ta6 133.21(12) . . ?
C112 Ta5 C159 150.46(15) . . ?
C159 Ta5 Ta6 58.83(10) . . ?
C160 Ta5 Ta6 88.82(12) . . ?
C160 Ta5 C111 90.21(17) . . ?
C160 Ta5 C112 118.00(16) . . ?
C160 Ta5 C159 34.08(15) . . ?
C160 Ta5 C161 37.85(16) . . ?
C161 Ta5 Ta6 88.49(11) . . ?
C161 Ta5 C111 117.63(16) . . ?
C161 Ta5 C112 91.62(16) . . ?
C161 Ta5 C159 59.69(15) . . ?
C135 Ta6 Ta5 133.19(11) . . ?
C135 Ta6 C136 88.03(15) . . ?
C135 Ta6 C159 95.92(15) . . ?
C136 Ta6 Ta5 131.38(10) . . ?
C136 Ta6 C159 154.99(15) . . ?
C159 Ta6 Ta5 60.02(10) . . ?
C164 Ta6 Ta5 88.87(11) . . ?
C164 Ta6 C135 114.51(15) . . ?
C164 Ta6 C136 95.81(16) . . ?
C164 Ta6 C159 60.09(16) . . ?
C165 Ta6 Ta5 89.17(11) . . ?
C165 Ta6 C135 87.27(15) . . ?
C165 Ta6 C136 122.49(16) . . ?
C165 Ta6 C159 33.66(15) . . ?
C165 Ta6 C164 37.93(16) . . ?
C111 N17 C114 110.8(4) . . ?
C111 N17 C115 124.2(4) . . ?
C114 N17 C115 124.1(4) . . ?
C111 N18 C113 110.3(4) . . ?
C111 N18 B5 115.5(4) . . ?
C113 N18 B5 134.1(4) . . ?
C112 N19 C124 111.0(4) . . ?
C112 N19 B5 116.9(4) . . ?
C124 N19 B5 132.0(4) . . ?
C112 N20 C125 110.4(4) . . ?
C112 N20 C126 128.1(4) . . ?
C125 N20 C126 121.5(4) . . ?
C135 N21 C138 109.9(4) . . ?
C135 N21 C139 128.1(4) . . ?
C138 N21 C139 122.0(4) . . ?
C135 N22 C137 111.2(4) . . ?
C135 N22 B6 116.1(4) . . ?
C137 N22 B6 132.3(4) . . ?
C136 N23 C148 111.1(4) . . ?
C136 N23 B6 116.8(4) . . ?
C148 N23 B6 132.1(4) . . ?
C136 N24 C149 110.0(4) . . ?
C136 N24 C150 125.5(4) . . ?
C149 N24 C150 123.7(4) . . ?
N17 C111 Ta5 145.1(3) . . ?
N18 C111 Ta5 109.5(3) . . ?
N18 C111 N17 104.9(4) . . ?
N19 C112 Ta5 108.1(3) . . ?
N19 C112 N20 104.4(4) . . ?
N20 C112 Ta5 147.2(3) . . ?
C114 C113 N18 107.9(4) . . ?
C113 C114 N17 106.2(5) . . ?
C116 C115 N17 120.2(4) . . ?
C122 C115 N17 117.6(4) . . ?
C122 C115 C116 122.2(4) . . ?
C115 C116 C117 121.1(4) . . ?
C118 C116 C115 117.6(4) . . ?
C118 C116 C117 121.3(4) . . ?
C119 C118 C116 122.0(4) . . ?
C118 C119 C120 121.4(5) . . ?
C118 C119 C121 118.6(4) . . ?
C121 C119 C120 120.0(5) . . ?
C119 C121 C122 121.9(4) . . ?
C115 C122 C123 120.8(4) . . ?
C121 C122 C115 117.6(4) . . ?
C121 C122 C123 121.5(4) . . ?
C125 C124 N19 107.6(4) . . ?
C124 C125 N20 106.7(5) . . ?
C127 C126 N20 118.4(5) . . ?
C133 C126 N20 120.3(5) . . ?
C133 C126 C127 121.2(5) . . ?
C126 C127 C128 120.3(5) . . ?
C129 C127 C126 118.2(5) . . ?
C129 C127 C128 121.5(5) . . ?
C130 C129 C127 122.3(5) . . ?
C129 C130 C131 121.1(5) . . ?
C129 C130 C132 117.6(5) . . ?
C132 C130 C131 121.3(5) . . ?
C130 C132 C133 122.6(5) . . ?
C126 C133 C132 118.1(5) . . ?
C126 C133 C134 120.8(5) . . ?
C132 C133 C134 121.0(5) . . ?
N21 C135 Ta6 145.2(3) . . ?
N22 C135 Ta6 109.1(3) . . ?
N22 C135 N21 105.0(4) . . ?
N23 C136 Ta6 107.9(3) . . ?
N23 C136 N24 104.8(4) . . ?
N24 C136 Ta6 146.8(3) . . ?
C138 C137 N22 106.7(4) . . ?
C137 C138 N21 107.2(4) . . ?
C140 C139 N21 119.0(4) . . ?
C146 C139 N21 118.9(4) . . ?
C146 C139 C140 122.1(4) . . ?
C139 C140 C141 120.2(4) . . ?
C142 C140 C139 118.0(4) . . ?
C142 C140 C141 121.8(4) . . ?
C140 C142 C143 122.1(4) . . ?
C142 C143 C144 121.2(4) . . ?
C145 C143 C142 117.9(4) . . ?
C145 C143 C144 120.9(5) . . ?
C143 C145 C146 122.0(5) . . ?
C139 C146 C145 117.9(4) . . ?
C139 C146 C147 121.0(4) . . ?
C145 C146 C147 121.1(5) . . ?
C149 C148 N23 107.5(4) . . ?
C148 C149 N24 106.7(4) . . ?
C151 C150 N24 117.8(4) . . ?
C157 C150 N24 119.4(4) . . ?
C157 C150 C151 122.8(4) . . ?
C150 C151 C152 121.0(4) . . ?
C153 C151 C150 117.5(4) . . ?
C153 C151 C152 121.4(4) . . ?
C151 C153 C154 121.9(4) . . ?
C153 C154 C155 120.1(5) . . ?
C156 C154 C153 118.9(4) . . ?
C156 C154 C155 121.0(5) . . ?
C154 C156 C157 121.5(4) . . ?
C150 C157 C156 117.3(4) . . ?
C150 C157 C158 121.2(4) . . ?
C156 C157 C158 121.5(4) . . ?
Ta6 C159 Ta5 61.15(9) . . ?
C160 C159 Ta5 58.0(2) . . ?
C160 C159 Ta6 112.1(3) . . ?
C165 C159 Ta5 112.7(3) . . ?
C165 C159 Ta6 59.5(2) . . ?
C165 C159 C160 124.5(4) . . ?
C159 C160 Ta5 88.0(3) . . ?
C161 C160 Ta5 72.6(2) . . ?
C161 C160 C159 113.8(4) . . ?
C160 C161 Ta5 69.5(2) . . ?
C162 C161 Ta5 93.3(3) . . ?
C162 C161 C160 118.4(4) . . ?
C161 C162 C163 117.0(4) . . ?
C161 C162 C164 123.0(4) . . ?
C164 C162 C163 117.7(4) . . ?
C162 C164 Ta6 92.5(3) . . ?
C162 C164 C165 116.9(4) . . ?
C165 C164 Ta6 69.1(2) . . ?
C159 C165 Ta6 86.9(3) . . ?
C159 C165 C164 115.2(4) . . ?
C164 C165 Ta6 73.0(2) . . ?
N19 B5 N18 109.6(4) . . ?
N23 B6 N22 109.3(4) . . ?
C168 C167 C166 107.7(6) . . ?
C167 C168 C169 109.6(6) . . ?
C170 C169 C168 116.1(6) . . ?
C169 C170 C171 120.5(6) . . ?
C174 C173 C172 112.4(7) . . ?
C173 C174 C175 114.8(6) . . ?
C176 C175 C174 114.5(6) . . ?
C175 C176 C177 112.3(6) . . ?
C178 C179 C180 130.3(16) . . ?
C179 C180 C181 116.1(13) . . ?
C182 C181 C180 115.4(16) . . ?
C183 C182 C181 116.2(19) . . ?
C184 C185 C186 133.3(15) . . ?
C187 C186 C185 113.0(18) . . ?
C186 C187 C188 115(2) . . ?
C189 C188 C187 112.9(13) . . ?

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene, hexane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jif010
_database_code_depnum_ccdc_archive 'CCDC 1950579'
loop_
_audit_author_name
_audit_author_address
'Jade I. Fostvedt'
;University of California, Berkeley
United States of America
;
_audit_update_record             
;
2019-08-31 deposited with the CCDC.	2019-10-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT356_jif010              
;
PROBLEM: Short  X-BH3 distance      B1       - H1A      .       0.99 Ang.
RESPONSE: This H atom was located explicitly in the Fourier difference map and allowed to freely refine. 
;
_vrf_PLAT356_jif010_2            
;
PROBLEM: Short  X-BH3 distance      B1       - H1B      .       0.99 Ang.
RESPONSE: This H atom was located explicitly in the Fourier difference map and allowed to freely refine. 
;
_vrf_PLAT356_jif010_3            
;
PROBLEM: Short  X-BH3 distance      B2       - H2A      .       0.99 Ang.
RESPONSE: This H atom was located explicitly in the Fourier difference map and allowed to freely refine. 
;
_vrf_PLAT356_jif010_4            
;
PROBLEM: Short  X-BH3 distance      B2       - H2B      .       0.99 Ang.
RESPONSE: This H atom was located explicitly in the Fourier difference map and allowed to freely refine. 
;
_vrf_PLAT356_jif010_5            
;
PROBLEM: Short  X-BH3 distance      B3       - H3A      .       0.99 Ang.
RESPONSE: This H atom was located explicitly in the Fourier difference map and allowed to freely refine. 
;
_vrf_PLAT356_jif010_6            
;
PROBLEM: Short  X-BH3 distance      B3       - H3B      .       0.99 Ang.
RESPONSE: This H atom was located explicitly in the Fourier difference map and allowed to freely refine. 
;
_vrf_PLAT971_jif010              
;
PROBLEM: Check Calcd Resid. Dens.  0.80A   From Ta2             2.94 eA-3
RESPONSE: Residual peaks/holes of +/- 10% of the largest atom are routinely observed following semi-empirical absorption corrections. For reference, Z = 73 for Ta.
;
_vrf_PLAT971_jif010_2            
;
PROBLEM: Check Calcd Resid. Dens.  0.88A   From Ta3             1.90 eA-3
RESPONSE: Residual peaks/holes of +/- 10% of the largest atom are routinely observed following semi-empirical absorption corrections. For reference, Z = 73 for Ta.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'[{Bis([3,5-dimethyl-2-(3-{[3-(2,4,6-trimethylphenyl)imidazol-2-ylidene-1-yl]boranyl}imidazol-2-ylidene-1-yl)phenyl]methyl)-tantalum(III)}-bis(μ-hydrido)]-[bis(3-(2,4,6-trimethylphenyl)-imidazole-2-ylidene)dihydrido)boron-tantalum(III)]-bis(μ-hydrido)'
_chemical_name_common            ?
_chemical_melting_point          '486 (decomp)'
_chemical_formula_moiety         'C72 H86 B3 N12 Ta3, C6 H14'
_chemical_formula_sum            'C78 H100 B3 N12 Ta3'
_chemical_formula_weight         1780.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017 'Calculated using XDISP in WinGX (Farrugia, 1999)'
H H 0.0000 0.0000 'Calculated using XDISP in WinGX (Farrugia, 1999)'
N N 0.0065 0.0035 'Calculated using XDISP in WinGX (Farrugia, 1999)'
Ta Ta -0.7109 6.8244 'Calculated using XDISP in WinGX (Farrugia, 1999)'
B B 0.0017 0.0007 'Calculated using XDISP in WinGX (Farrugia, 1999)'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.0723(17)
_cell_length_b                   25.671(3)
_cell_length_c                   17.2881(18)
_cell_angle_alpha                90
_cell_angle_beta                 92.900(4)
_cell_angle_gamma                90
_cell_volume                     7567.1(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    102483
_cell_measurement_theta_min      1.864
_cell_measurement_theta_max      26.109

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_F_000             3544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.005
_exptl_absorpt_coefficient_mu    4.634
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5849
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7288
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Advanced Light Source, station 12.2.1'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_measurement_device_type  'Bruker D8 with PHOTON-II CPAD detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_detector_area_resol_mean 10.42
_diffrn_reflns_number            102483
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.864
_diffrn_reflns_theta_max         26.109
_diffrn_reflns_theta_full        25.930
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13925
_reflns_number_gt                11247
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3 Bruker, Madison WI'
_computing_cell_refinement       'SAINT V8.38A Bruker, Madison WI'
_computing_data_reduction        'SAINT V8.38A Bruker, Madison WI'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0411P)²+15.2755P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13925
_refine_ls_number_parameters     899
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.0891
_refine_ls_wR_factor_gt          0.0834
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6687(3) 0.71135(19) 0.3757(3) 0.0301(12) Uani 1 1 d . . . . .
C2 C 0.8439(3) 0.73617(19) 0.3601(3) 0.0289(12) Uani 1 1 d . . . . .
C3 C 0.7987(3) 0.5576(2) 0.3236(3) 0.0343(13) Uani 1 1 d . . . . .
C4 C 0.8893(3) 0.5628(2) 0.1873(3) 0.0356(13) Uani 1 1 d . . . . .
C5 C 0.6875(3) 0.53305(19) 0.2084(3) 0.0353(13) Uani 1 1 d . . . . .
H5A H 0.6554 0.5344 0.1591 0.042 Uiso 1 1 calc R U . . .
H5B H 0.7185 0.5005 0.2082 0.042 Uiso 1 1 calc R U . . .
C6 C 0.7413(3) 0.7818(2) 0.0716(3) 0.0342(13) Uani 1 1 d . . . . .
C7 C 0.7266(3) 0.6776(2) -0.0018(3) 0.0313(12) Uani 1 1 d . . . . .
C8 C 0.6043(3) 0.6964(2) 0.0907(3) 0.0314(12) Uani 1 1 d . . . . .
H8A H 0.5754 0.6983 0.1389 0.038 Uiso 1 1 calc R U . . .
H8B H 0.5927 0.7289 0.0614 0.038 Uiso 1 1 calc R U . . .
C9 C 0.9168(3) 0.8051(2) 0.2927(3) 0.0314(12) Uani 1 1 d . . . . .
C10 C 0.9632(3) 0.7824(2) 0.2376(3) 0.0363(13) Uani 1 1 d . . . . .
C11 C 0.9951(4) 0.7280(2) 0.2454(4) 0.0442(15) Uani 1 1 d . . . . .
H11A H 1.0232 0.7191 0.1991 0.066 Uiso 1 1 calc R U . . .
H11B H 0.9517 0.7035 0.2508 0.066 Uiso 1 1 calc R U . . .
H11C H 1.0311 0.7259 0.2912 0.066 Uiso 1 1 calc R U . . .
C12 C 0.9794(3) 0.8125(2) 0.1734(4) 0.0398(14) Uani 1 1 d . . . . .
H12 H 1.0104 0.7979 0.1348 0.048 Uiso 1 1 calc R U . . .
C13 C 0.9517(4) 0.8631(2) 0.1639(4) 0.0428(15) Uani 1 1 d . . . . .
C14 C 0.9701(5) 0.8954(2) 0.0939(4) 0.0586(19) Uani 1 1 d . . . . .
H14A H 0.9218 0.9117 0.0724 0.088 Uiso 1 1 calc R U . . .
H14B H 0.9922 0.8730 0.0547 0.088 Uiso 1 1 calc R U . . .
H14C H 1.0080 0.9226 0.1094 0.088 Uiso 1 1 calc R U . . .
C15 C 0.9063(3) 0.8843(2) 0.2208(3) 0.0385(14) Uani 1 1 d . . . . .
H15 H 0.8876 0.9190 0.2154 0.046 Uiso 1 1 calc R U . . .
C16 C 0.8877(3) 0.8552(2) 0.2855(3) 0.0316(12) Uani 1 1 d . . . . .
C17 C 0.8359(3) 0.8784(2) 0.3452(3) 0.0402(14) Uani 1 1 d . . . . .
H17A H 0.7897 0.8562 0.3503 0.060 Uiso 1 1 calc R U . . .
H17B H 0.8193 0.9133 0.3288 0.060 Uiso 1 1 calc R U . . .
H17C H 0.8653 0.8805 0.3953 0.060 Uiso 1 1 calc R U . . .
C18 C 0.9296(3) 0.7837(2) 0.4339(3) 0.0378(13) Uani 1 1 d . . . . .
H18 H 0.9679 0.8091 0.4491 0.045 Uiso 1 1 calc R U . . .
C19 C 0.8958(3) 0.7496(2) 0.4804(3) 0.0367(13) Uani 1 1 d . . . . .
H19 H 0.9059 0.7461 0.5347 0.044 Uiso 1 1 calc R U . . .
C20 C 0.6467(3) 0.7054(2) 0.5027(3) 0.0365(13) Uani 1 1 d . . . . .
H20 H 0.6547 0.6985 0.5565 0.044 Uiso 1 1 calc R U . . .
C21 C 0.5806(3) 0.7250(2) 0.4669(3) 0.0382(13) Uani 1 1 d . . . . .
H21 H 0.5336 0.7342 0.4906 0.046 Uiso 1 1 calc R U . . .
C22 C 0.5364(3) 0.7471(2) 0.3322(3) 0.0310(12) Uani 1 1 d . . . . .
C23 C 0.5284(3) 0.8009(2) 0.3203(3) 0.0314(12) Uani 1 1 d . . . . .
C24 C 0.5850(4) 0.8385(2) 0.3593(4) 0.0448(15) Uani 1 1 d . . . . .
H24A H 0.5692 0.8742 0.3461 0.067 Uiso 1 1 calc R U . . .
H24B H 0.6378 0.8320 0.3418 0.067 Uiso 1 1 calc R U . . .
H24C H 0.5849 0.8338 0.4156 0.067 Uiso 1 1 calc R U . . .
C25 C 0.4669(3) 0.8179(2) 0.2714(3) 0.0335(13) Uani 1 1 d . . . . .
H25 H 0.4602 0.8542 0.2629 0.040 Uiso 1 1 calc R U . . .
C26 C 0.4149(3) 0.7836(2) 0.2345(3) 0.0339(13) Uani 1 1 d . . . . .
C27 C 0.3474(4) 0.8040(2) 0.1822(3) 0.0431(15) Uani 1 1 d . . . . .
H27A H 0.3681 0.8193 0.1355 0.065 Uiso 1 1 calc R U . . .
H27B H 0.3186 0.8306 0.2098 0.065 Uiso 1 1 calc R U . . .
H27C H 0.3120 0.7752 0.1675 0.065 Uiso 1 1 calc R U . . .
C28 C 0.4265(3) 0.7309(2) 0.2462(3) 0.0397(14) Uani 1 1 d . . . . .
H28 H 0.3920 0.7070 0.2200 0.048 Uiso 1 1 calc R U . . .
C29 C 0.4871(3) 0.7118(2) 0.2951(3) 0.0362(13) Uani 1 1 d . . . . .
C30 C 0.4977(4) 0.6542(2) 0.3078(4) 0.0542(18) Uani 1 1 d . . . . .
H30A H 0.5496 0.6437 0.2918 0.081 Uiso 1 1 calc R U . . .
H30B H 0.4571 0.6352 0.2772 0.081 Uiso 1 1 calc R U . . .
H30C H 0.4932 0.6462 0.3629 0.081 Uiso 1 1 calc R U . . .
C31 C 0.6314(3) 0.8491(2) 0.0796(3) 0.0363(13) Uani 1 1 d . . . . .
C32 C 0.6250(3) 0.8793(2) 0.1456(3) 0.0373(13) Uani 1 1 d . . . . .
C33 C 0.6940(4) 0.8872(3) 0.2015(4) 0.0520(17) Uani 1 1 d . . . . .
H33A H 0.7135 0.8533 0.2201 0.078 Uiso 1 1 calc R U . . .
H33B H 0.6779 0.9081 0.2455 0.078 Uiso 1 1 calc R U . . .
H33C H 0.7356 0.9055 0.1754 0.078 Uiso 1 1 calc R U . . .
C34 C 0.5546(4) 0.9047(2) 0.1550(3) 0.0387(14) Uani 1 1 d . . . . .
H34 H 0.5492 0.9257 0.1997 0.046 Uiso 1 1 calc R U . . .
C35 C 0.4913(3) 0.9005(2) 0.1012(3) 0.0361(13) Uani 1 1 d . . . . .
C36 C 0.4165(4) 0.9304(2) 0.1120(4) 0.0445(15) Uani 1 1 d . . . . .
H36A H 0.4267 0.9678 0.1078 0.067 Uiso 1 1 calc R U . . .
H36B H 0.3974 0.9227 0.1633 0.067 Uiso 1 1 calc R U . . .
H36C H 0.3768 0.9200 0.0720 0.067 Uiso 1 1 calc R U . . .
C37 C 0.5003(3) 0.8702(2) 0.0366(3) 0.0372(13) Uani 1 1 d . . . . .
H37 H 0.4574 0.8667 -0.0002 0.045 Uiso 1 1 calc R U . . .
C38 C 0.5701(4) 0.8446(2) 0.0235(3) 0.0388(14) Uani 1 1 d . . . . .
C39 C 0.5792(4) 0.8157(2) -0.0520(4) 0.0505(16) Uani 1 1 d . . . . .
H39A H 0.5276 0.8108 -0.0783 0.076 Uiso 1 1 calc R U . . .
H39B H 0.6034 0.7817 -0.0413 0.076 Uiso 1 1 calc R U . . .
H39C H 0.6126 0.8360 -0.0853 0.076 Uiso 1 1 calc R U . . .
C40 C 0.7523(4) 0.8595(2) 0.0124(4) 0.0542(18) Uani 1 1 d . . . . .
H40 H 0.7415 0.8942 -0.0040 0.065 Uiso 1 1 calc R U . . .
C41 C 0.8126(4) 0.8305(2) -0.0067(4) 0.0519(17) Uani 1 1 d . . . . .
H41 H 0.8530 0.8405 -0.0395 0.062 Uiso 1 1 calc R U . . .
C42 C 0.7583(3) 0.7033(2) -0.1179(3) 0.0373(13) Uani 1 1 d . . . . .
H42 H 0.7868 0.7182 -0.1582 0.045 Uiso 1 1 calc R U . . .
C43 C 0.6874(4) 0.6814(2) -0.1266(3) 0.0375(13) Uani 1 1 d . . . . .
H43 H 0.6564 0.6780 -0.1735 0.045 Uiso 1 1 calc R U . . .
C44 C 0.5987(3) 0.6382(2) -0.0286(3) 0.0317(12) Uani 1 1 d . . . . .
C45 C 0.5718(3) 0.6524(2) 0.0441(3) 0.0301(12) Uani 1 1 d . . . . .
C46 C 0.5091(3) 0.6236(2) 0.0706(3) 0.0339(13) Uani 1 1 d . . . . .
H46 H 0.4906 0.6315 0.1201 0.041 Uiso 1 1 calc R U . . .
C47 C 0.4727(3) 0.5839(2) 0.0280(3) 0.0369(13) Uani 1 1 d . . . . .
C48 C 0.4026(4) 0.5553(2) 0.0573(4) 0.0483(16) Uani 1 1 d . . . . .
H48A H 0.4063 0.5545 0.1140 0.072 Uiso 1 1 calc R U . . .
H48B H 0.4018 0.5196 0.0373 0.072 Uiso 1 1 calc R U . . .
H48C H 0.3543 0.5733 0.0395 0.072 Uiso 1 1 calc R U . . .
C49 C 0.5005(3) 0.5726(2) -0.0443(4) 0.0387(14) Uani 1 1 d . . . . .
H49 H 0.4755 0.5460 -0.0747 0.046 Uiso 1 1 calc R U . . .
C50 C 0.5635(3) 0.5987(2) -0.0733(3) 0.0368(13) Uani 1 1 d . . . . .
C51 C 0.5908(4) 0.5826(2) -0.1512(3) 0.0447(15) Uani 1 1 d . . . . .
H51A H 0.5699 0.5480 -0.1645 0.067 Uiso 1 1 calc R U . . .
H51B H 0.6483 0.5814 -0.1493 0.067 Uiso 1 1 calc R U . . .
H51C H 0.5721 0.6078 -0.1905 0.067 Uiso 1 1 calc R U . . .
C52 C 0.8804(3) 0.5467(2) 0.0426(3) 0.0360(13) Uani 1 1 d . . . . .
C53 C 0.9077(4) 0.5874(2) -0.0031(4) 0.0430(15) Uani 1 1 d . . . . .
C54 C 0.9690(4) 0.6246(3) 0.0291(5) 0.065(2) Uani 1 1 d . . . . .
H54A H 1.0193 0.6065 0.0364 0.097 Uiso 1 1 calc R U . . .
H54B H 0.9532 0.6382 0.0789 0.097 Uiso 1 1 calc R U . . .
H54C H 0.9744 0.6536 -0.0072 0.097 Uiso 1 1 calc R U . . .
C55 C 0.8785(4) 0.5898(3) -0.0788(4) 0.0542(19) Uani 1 1 d . . . . .
H55 H 0.8952 0.6172 -0.1110 0.065 Uiso 1 1 calc R U . . .
C56 C 0.8261(4) 0.5538(3) -0.1091(4) 0.0497(17) Uani 1 1 d . . . . .
C57 C 0.7975(5) 0.5570(3) -0.1942(4) 0.068(2) Uani 1 1 d . . . . .
H57A H 0.7719 0.5907 -0.2042 0.102 Uiso 1 1 calc R U . . .
H57B H 0.7599 0.5288 -0.2058 0.102 Uiso 1 1 calc R U . . .
H57C H 0.8422 0.5534 -0.2271 0.102 Uiso 1 1 calc R U . . .
C58 C 0.8005(3) 0.5143(2) -0.0628(3) 0.0415(14) Uani 1 1 d . . . . .
H58 H 0.7634 0.4899 -0.0838 0.050 Uiso 1 1 calc R U . . .
C59 C 0.8279(3) 0.5093(2) 0.0147(3) 0.0383(13) Uani 1 1 d . . . . .
C60 C 0.8012(4) 0.4650(2) 0.0636(3) 0.0451(15) Uani 1 1 d . . . . .
H60A H 0.8274 0.4672 0.1153 0.068 Uiso 1 1 calc R U . . .
H60B H 0.8146 0.4319 0.0394 0.068 Uiso 1 1 calc R U . . .
H60C H 0.7443 0.4671 0.0680 0.068 Uiso 1 1 calc R U . . .
C61 C 0.9880(3) 0.5184(2) 0.1333(4) 0.0464(16) Uani 1 1 d . . . . .
H61 H 1.0183 0.5013 0.0963 0.056 Uiso 1 1 calc R U . . .
C62 C 1.0068(4) 0.5244(2) 0.2088(4) 0.0473(16) Uani 1 1 d . . . . .
H62 H 1.0531 0.5119 0.2354 0.057 Uiso 1 1 calc R U . . .
C63 C 0.8605(4) 0.5140(2) 0.4204(4) 0.0483(16) Uani 1 1 d . . . . .
H63 H 0.9016 0.5002 0.4532 0.058 Uiso 1 1 calc R U . . .
C64 C 0.7843(4) 0.5049(2) 0.4259(3) 0.0459(16) Uani 1 1 d . . . . .
H64 H 0.7611 0.4839 0.4638 0.055 Uiso 1 1 calc R U . . .
C65 C 0.6623(4) 0.5327(2) 0.3506(3) 0.0365(13) Uani 1 1 d . . . . .
C66 C 0.6337(3) 0.53037(19) 0.2733(3) 0.0359(13) Uani 1 1 d . . . . .
C67 C 0.5524(3) 0.52779(19) 0.2599(4) 0.0378(14) Uani 1 1 d . . . . .
H67 H 0.5313 0.5257 0.2080 0.045 Uiso 1 1 calc R U . . .
C68 C 0.5010(4) 0.5282(2) 0.3204(4) 0.0421(15) Uani 1 1 d . . . . .
C69 C 0.4135(4) 0.5239(2) 0.3033(4) 0.0525(17) Uani 1 1 d . . . . .
H69A H 0.3980 0.4872 0.3035 0.079 Uiso 1 1 calc R U . . .
H69B H 0.4000 0.5391 0.2524 0.079 Uiso 1 1 calc R U . . .
H69C H 0.3859 0.5428 0.3430 0.079 Uiso 1 1 calc R U . . .
C70 C 0.5321(4) 0.5343(2) 0.3946(4) 0.0450(15) Uani 1 1 d . . . . .
H70 H 0.4973 0.5367 0.4357 0.054 Uiso 1 1 calc R U . . .
C71 C 0.6112(4) 0.5369(2) 0.4120(4) 0.0400(14) Uani 1 1 d . . . . .
C72 C 0.6419(4) 0.5481(3) 0.4943(4) 0.0547(17) Uani 1 1 d . . . . .
H72A H 0.6042 0.5700 0.5202 0.082 Uiso 1 1 calc R U . . .
H72B H 0.6923 0.5662 0.4932 0.082 Uiso 1 1 calc R U . . .
H72C H 0.6489 0.5152 0.5226 0.082 Uiso 1 1 calc R U . . .
N1 N 0.5950(3) 0.72889(17) 0.3887(3) 0.0323(10) Uani 1 1 d . . . . .
N2 N 0.7001(3) 0.69743(15) 0.4468(2) 0.0285(10) Uani 1 1 d . . . . .
N3 N 0.8434(3) 0.72044(16) 0.4348(2) 0.0297(10) Uani 1 1 d . . . . .
N4 N 0.8982(3) 0.77512(16) 0.3595(2) 0.0309(10) Uani 1 1 d . . . . .
N5 N 0.7446(3) 0.53178(17) 0.3661(3) 0.0377(11) Uani 1 1 d . . . . .
N6 N 0.8690(3) 0.54668(18) 0.3591(3) 0.0387(11) Uani 1 1 d . . . . .
N7 N 0.9474(3) 0.55166(18) 0.2413(3) 0.0403(12) Uani 1 1 d . . . . .
N8 N 0.9161(3) 0.54195(17) 0.1198(3) 0.0358(11) Uani 1 1 d . . . . .
N9 N 0.7081(3) 0.82949(17) 0.0612(3) 0.0384(11) Uani 1 1 d . . . . .
N10 N 0.8058(3) 0.78339(18) 0.0294(3) 0.0383(11) Uani 1 1 d . . . . .
N11 N 0.7831(3) 0.70060(17) -0.0417(3) 0.0348(11) Uani 1 1 d . . . . .
N12 N 0.6677(3) 0.66443(17) -0.0528(3) 0.0319(10) Uani 1 1 d . . . . .
Ta1 Ta 0.75662(2) 0.69041(2) 0.28695(2) 0.02593(7) Uani 1 1 d . . . . .
Ta2 Ta 0.73359(2) 0.69578(2) 0.12435(2) 0.02795(7) Uani 1 1 d D . . . .
Ta3 Ta 0.77249(2) 0.60216(2) 0.21168(2) 0.02741(7) Uani 1 1 d D . . . .
B1 B 0.7843(4) 0.6769(2) 0.4493(4) 0.0298(13) Uani 1 1 d . . . . .
H1A H 0.7888 0.6495 0.4095 0.036 Uiso 1 1 calc R U . . .
H1B H 0.7970 0.6610 0.5006 0.036 Uiso 1 1 calc R U . . .
B2 B 0.9477(4) 0.5661(3) 0.3292(4) 0.0457(18) Uani 1 1 d . . . . .
H2A H 0.9923 0.5491 0.3579 0.055 Uiso 1 1 calc R U . . .
H2B H 0.9526 0.6043 0.3361 0.055 Uiso 1 1 calc R U . . .
B3 B 0.8428(4) 0.7312(3) 0.0116(4) 0.0397(16) Uani 1 1 d . . . . .
H3A H 0.8546 0.7116 0.0601 0.048 Uiso 1 1 calc R U . . .
H3B H 0.8923 0.7365 -0.0148 0.048 Uiso 1 1 calc R U . . .
C73 C 0.2377(7) 0.6747(4) 0.0453(6) 0.121(4) Uani 1 1 d D U . . .
H73A H 0.2594 0.7095 0.0557 0.181 Uiso 1 1 calc R U . . .
H73B H 0.1829 0.6778 0.0262 0.181 Uiso 1 1 calc R U . . .
H73C H 0.2681 0.6574 0.0062 0.181 Uiso 1 1 calc R U . . .
C78 C 0.1907(7) 0.5597(4) 0.3498(6) 0.132(4) Uani 1 1 d D U . . .
H78A H 0.1472 0.5721 0.3798 0.198 Uiso 1 1 calc R U . . .
H78B H 0.2349 0.5500 0.3852 0.198 Uiso 1 1 calc R U . . .
H78C H 0.1737 0.5294 0.3190 0.198 Uiso 1 1 calc R U . . .
C77 C 0.2154(8) 0.6018(5) 0.2974(7) 0.159(5) Uani 1 1 d D U . . .
H77A H 0.2222 0.6338 0.3292 0.191 Uiso 1 1 calc R U . . .
H77B H 0.2680 0.5923 0.2802 0.191 Uiso 1 1 calc R U . . .
C76 C 0.1684(10) 0.6158(6) 0.2295(7) 0.230(8) Uani 1 1 d D U . . .
H76A H 0.1151 0.6237 0.2463 0.276 Uiso 1 1 calc R U . . .
H76B H 0.1638 0.5843 0.1964 0.276 Uiso 1 1 calc R U . . .
C75 C 0.1919(13) 0.6593(5) 0.1796(7) 0.283(11) Uani 1 1 d D U . . .
H75A H 0.2204 0.6854 0.2125 0.339 Uiso 1 1 calc R U . . .
H75B H 0.1439 0.6762 0.1572 0.339 Uiso 1 1 calc R U . . .
C74 C 0.2419(11) 0.6446(5) 0.1155(8) 0.261(10) Uani 1 1 d D U . . .
H74A H 0.2971 0.6452 0.1361 0.314 Uiso 1 1 calc R U . . .
H74B H 0.2294 0.6080 0.1014 0.314 Uiso 1 1 calc R U . . .
H2 H 0.695(3) 0.6241(19) 0.139(3) 0.029(13) Uiso 1 1 d . . . . .
H3 H 0.700(3) 0.629(2) 0.278(3) 0.040(15) Uiso 1 1 d . . . . .
H4 H 0.688(4) 0.716(2) 0.216(4) 0.06(2) Uiso 1 1 d . . . . .
H1 H 0.802(3) 0.6420(18) 0.137(3) 0.062(19) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 N2 1.362(7) . ?
C1 N1 1.365(7) . ?
C1 Ta1 2.266(5) . ?
C2 N3 1.354(7) . ?
C2 N4 1.364(7) . ?
C2 Ta1 2.238(5) . ?
C3 N6 1.349(7) . ?
C3 N5 1.378(7) . ?
C3 Ta3 2.273(5) . ?
C4 N7 1.357(7) . ?
C4 N8 1.382(7) . ?
C4 Ta3 2.295(5) . ?
C5 C66 1.487(8) . ?
C5 Ta3 2.291(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N10 1.352(7) . ?
C6 N9 1.359(7) . ?
C6 Ta2 2.394(6) . ?
C7 N12 1.347(7) . ?
C7 N11 1.350(7) . ?
C7 Ta2 2.228(5) . ?
C8 C45 1.479(7) . ?
C8 Ta2 2.254(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C16 1.382(7) . ?
C9 C10 1.396(8) . ?
C9 N4 1.437(7) . ?
C10 C12 1.391(8) . ?
C10 C11 1.503(8) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.390(8) . ?
C12 H12 0.9500 . ?
C13 C15 1.393(8) . ?
C13 C14 1.513(8) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.396(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.514(8) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.339(8) . ?
C18 N4 1.386(7) . ?
C18 H18 0.9500 . ?
C19 N3 1.382(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.355(8) . ?
C20 N2 1.378(7) . ?
C20 H20 0.9500 . ?
C21 N1 1.388(7) . ?
C21 H21 0.9500 . ?
C22 C29 1.373(8) . ?
C22 C23 1.403(7) . ?
C22 N1 1.440(7) . ?
C23 C25 1.385(8) . ?
C23 C24 1.502(8) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.383(8) . ?
C25 H25 0.9500 . ?
C26 C28 1.380(8) . ?
C26 C27 1.522(8) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.393(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.504(8) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.389(8) . ?
C31 C38 1.395(8) . ?
C31 N9 1.453(7) . ?
C32 C34 1.384(8) . ?
C32 C33 1.499(8) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.395(8) . ?
C34 H34 0.9500 . ?
C35 C37 1.375(8) . ?
C35 C36 1.508(8) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.390(8) . ?
C37 H37 0.9500 . ?
C38 C39 1.517(8) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.326(9) . ?
C40 N9 1.393(7) . ?
C40 H40 0.9500 . ?
C41 N10 1.368(8) . ?
C41 H41 0.9500 . ?
C42 C43 1.336(8) . ?
C42 N11 1.365(7) . ?
C42 H42 0.9500 . ?
C43 N12 1.406(7) . ?
C43 H43 0.9500 . ?
C44 C50 1.392(7) . ?
C44 C45 1.408(7) . ?
C44 N12 1.438(7) . ?
C45 C46 1.398(7) . ?
C46 C47 1.387(8) . ?
C46 H46 0.9500 . ?
C47 C49 1.389(8) . ?
C47 C48 1.513(8) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.382(8) . ?
C49 H49 0.9500 . ?
C50 C51 1.504(8) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C59 1.383(8) . ?
C52 C53 1.404(8) . ?
C52 N8 1.443(7) . ?
C53 C55 1.379(10) . ?
C53 C54 1.503(9) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.370(10) . ?
C55 H55 0.9500 . ?
C56 C58 1.377(9) . ?
C56 C57 1.528(9) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.403(8) . ?
C58 H58 0.9500 . ?
C59 C60 1.501(8) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.337(9) . ?
C61 N8 1.378(7) . ?
C61 H61 0.9500 . ?
C62 N7 1.376(7) . ?
C62 H62 0.9500 . ?
C63 C64 1.330(9) . ?
C63 N6 1.365(8) . ?
C63 H63 0.9500 . ?
C64 N5 1.390(7) . ?
C64 H64 0.9500 . ?
C65 C66 1.400(8) . ?
C65 C71 1.412(8) . ?
C65 N5 1.418(8) . ?
C66 C67 1.398(8) . ?
C67 C68 1.400(8) . ?
C67 H67 0.9500 . ?
C68 C70 1.372(9) . ?
C68 C69 1.511(9) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.371(9) . ?
C70 H70 0.9500 . ?
C71 C72 1.518(9) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
N2 B1 1.529(7) . ?
N3 B1 1.535(7) . ?
N6 B2 1.548(9) . ?
N7 B2 1.563(8) . ?
N10 B3 1.519(8) . ?
N11 B3 1.552(8) . ?
Ta1 Ta3 2.6332(3) . ?
Ta1 Ta2 2.8220(4) . ?
Ta1 H3 1.85(5) . ?
Ta1 H4 1.79(6) . ?
Ta2 Ta3 2.8974(4) . ?
Ta2 H2 1.97(5) . ?
Ta2 H4 1.88(6) . ?
Ta2 H1 1.81(4) . ?
Ta3 H2 1.87(5) . ?
Ta3 H3 1.87(5) . ?
Ta3 H1 1.75(4) . ?
B1 H1A 0.9900 . ?
B1 H1B 0.9900 . ?
B2 H2A 0.9900 . ?
B2 H2B 0.9900 . ?
B3 H3A 0.9900 . ?
B3 H3B 0.9900 . ?
C73 C74 1.438(9) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C78 C77 1.485(8) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C77 C76 1.434(9) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C76 C75 1.479(9) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C75 C74 1.482(9) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?

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
N2 C1 N1 105.2(4) . . ?
N2 C1 Ta1 107.7(3) . . ?
N1 C1 Ta1 146.9(4) . . ?
N3 C2 N4 105.2(4) . . ?
N3 C2 Ta1 110.3(3) . . ?
N4 C2 Ta1 144.5(4) . . ?
N6 C3 N5 105.2(5) . . ?
N6 C3 Ta3 128.6(4) . . ?
N5 C3 Ta3 126.0(4) . . ?
N7 C4 N8 103.8(5) . . ?
N7 C4 Ta3 125.2(4) . . ?
N8 C4 Ta3 130.8(4) . . ?
C66 C5 Ta3 115.6(4) . . ?
C66 C5 H5A 108.4 . . ?
Ta3 C5 H5A 108.4 . . ?
C66 C5 H5B 108.4 . . ?
Ta3 C5 H5B 108.4 . . ?
H5A C5 H5B 107.4 . . ?
N10 C6 N9 104.3(5) . . ?
N10 C6 Ta2 107.2(4) . . ?
N9 C6 Ta2 148.4(4) . . ?
N12 C7 N11 107.8(5) . . ?
N12 C7 Ta2 134.0(4) . . ?
N11 C7 Ta2 113.9(4) . . ?
C45 C8 Ta2 118.0(3) . . ?
C45 C8 H8A 107.8 . . ?
Ta2 C8 H8A 107.8 . . ?
C45 C8 H8B 107.8 . . ?
Ta2 C8 H8B 107.8 . . ?
H8A C8 H8B 107.1 . . ?
C16 C9 C10 122.7(5) . . ?
C16 C9 N4 118.5(5) . . ?
C10 C9 N4 118.8(5) . . ?
C12 C10 C9 117.1(5) . . ?
C12 C10 C11 120.1(5) . . ?
C9 C10 C11 122.8(5) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C10 122.2(6) . . ?
C13 C12 H12 118.9 . . ?
C10 C12 H12 118.9 . . ?
C12 C13 C15 118.6(5) . . ?
C12 C13 C14 121.6(6) . . ?
C15 C13 C14 119.7(5) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 C16 121.0(5) . . ?
C13 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C9 C16 C15 118.3(5) . . ?
C9 C16 C17 121.6(5) . . ?
C15 C16 C17 120.1(5) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N4 107.1(5) . . ?
C19 C18 H18 126.5 . . ?
N4 C18 H18 126.5 . . ?
C18 C19 N3 107.4(5) . . ?
C18 C19 H19 126.3 . . ?
N3 C19 H19 126.3 . . ?
C21 C20 N2 107.4(5) . . ?
C21 C20 H20 126.3 . . ?
N2 C20 H20 126.3 . . ?
C20 C21 N1 106.7(5) . . ?
C20 C21 H21 126.6 . . ?
N1 C21 H21 126.6 . . ?
C29 C22 C23 121.9(5) . . ?
C29 C22 N1 119.5(5) . . ?
C23 C22 N1 118.5(5) . . ?
C25 C23 C22 117.8(5) . . ?
C25 C23 C24 121.5(5) . . ?
C22 C23 C24 120.7(5) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C23 122.0(5) . . ?
C26 C25 H25 119.0 . . ?
C23 C25 H25 119.0 . . ?
C28 C26 C25 118.2(5) . . ?
C28 C26 C27 121.5(5) . . ?
C25 C26 C27 120.3(5) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 C29 122.1(5) . . ?
C26 C28 H28 119.0 . . ?
C29 C28 H28 119.0 . . ?
C22 C29 C28 118.0(5) . . ?
C22 C29 C30 120.9(5) . . ?
C28 C29 C30 121.0(5) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C38 122.0(5) . . ?
C32 C31 N9 118.9(5) . . ?
C38 C31 N9 118.2(5) . . ?
C34 C32 C31 117.7(5) . . ?
C34 C32 C33 121.2(5) . . ?
C31 C32 C33 120.9(5) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 C35 122.2(5) . . ?
C32 C34 H34 118.9 . . ?
C35 C34 H34 118.9 . . ?
C37 C35 C34 118.1(6) . . ?
C37 C35 C36 121.2(5) . . ?
C34 C35 C36 120.7(5) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 C38 122.1(6) . . ?
C35 C37 H37 118.9 . . ?
C38 C37 H37 118.9 . . ?
C37 C38 C31 117.9(5) . . ?
C37 C38 C39 119.9(5) . . ?
C31 C38 C39 122.2(6) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 N9 106.9(5) . . ?
C41 C40 H40 126.5 . . ?
N9 C40 H40 126.5 . . ?
C40 C41 N10 107.4(6) . . ?
C40 C41 H41 126.3 . . ?
N10 C41 H41 126.3 . . ?
C43 C42 N11 108.8(5) . . ?
C43 C42 H42 125.6 . . ?
N11 C42 H42 125.6 . . ?
C42 C43 N12 106.6(5) . . ?
C42 C43 H43 126.7 . . ?
N12 C43 H43 126.7 . . ?
C50 C44 C45 122.3(5) . . ?
C50 C44 N12 121.2(5) . . ?
C45 C44 N12 116.5(5) . . ?
C46 C45 C44 116.4(5) . . ?
C46 C45 C8 119.9(5) . . ?
C44 C45 C8 123.7(5) . . ?
C47 C46 C45 123.0(5) . . ?
C47 C46 H46 118.5 . . ?
C45 C46 H46 118.5 . . ?
C46 C47 C49 117.8(5) . . ?
C46 C47 C48 121.3(6) . . ?
C49 C47 C48 120.8(5) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 C47 122.3(5) . . ?
C50 C49 H49 118.9 . . ?
C47 C49 H49 118.9 . . ?
C49 C50 C44 118.2(5) . . ?
C49 C50 C51 118.3(5) . . ?
C44 C50 C51 123.5(5) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C59 C52 C53 123.2(6) . . ?
C59 C52 N8 120.0(5) . . ?
C53 C52 N8 116.5(5) . . ?
C55 C53 C52 117.0(6) . . ?
C55 C53 C54 122.3(6) . . ?
C52 C53 C54 120.7(6) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C53 122.1(6) . . ?
C56 C55 H55 119.0 . . ?
C53 C55 H55 119.0 . . ?
C55 C56 C58 119.5(6) . . ?
C55 C56 C57 120.2(6) . . ?
C58 C56 C57 120.2(7) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 C59 121.6(6) . . ?
C56 C58 H58 119.2 . . ?
C59 C58 H58 119.2 . . ?
C52 C59 C58 116.6(5) . . ?
C52 C59 C60 122.6(5) . . ?
C58 C59 C60 120.8(5) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 N8 106.4(5) . . ?
C62 C61 H61 126.8 . . ?
N8 C61 H61 126.8 . . ?
C61 C62 N7 108.2(5) . . ?
C61 C62 H62 125.9 . . ?
N7 C62 H62 125.9 . . ?
C64 C63 N6 107.8(5) . . ?
C64 C63 H63 126.1 . . ?
N6 C63 H63 126.1 . . ?
C63 C64 N5 107.5(6) . . ?
C63 C64 H64 126.2 . . ?
N5 C64 H64 126.2 . . ?
C66 C65 C71 121.5(6) . . ?
C66 C65 N5 118.3(5) . . ?
C71 C65 N5 120.2(5) . . ?
C67 C66 C65 117.1(5) . . ?
C67 C66 C5 121.5(5) . . ?
C65 C66 C5 121.3(5) . . ?
C66 C67 C68 122.0(6) . . ?
C66 C67 H67 119.0 . . ?
C68 C67 H67 119.0 . . ?
C70 C68 C67 118.2(6) . . ?
C70 C68 C69 121.5(6) . . ?
C67 C68 C69 120.2(6) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C71 C70 C68 122.8(6) . . ?
C71 C70 H70 118.6 . . ?
C68 C70 H70 118.6 . . ?
C70 C71 C65 118.1(6) . . ?
C70 C71 C72 120.3(6) . . ?
C65 C71 C72 121.5(6) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C1 N1 C21 110.2(5) . . ?
C1 N1 C22 127.6(4) . . ?
C21 N1 C22 122.1(4) . . ?
C1 N2 C20 110.4(4) . . ?
C1 N2 B1 116.3(4) . . ?
C20 N2 B1 133.3(5) . . ?
C2 N3 C19 110.4(4) . . ?
C2 N3 B1 114.1(4) . . ?
C19 N3 B1 135.5(5) . . ?
C2 N4 C18 110.0(4) . . ?
C2 N4 C9 125.2(4) . . ?
C18 N4 C9 124.7(4) . . ?
C3 N5 C64 108.7(5) . . ?
C3 N5 C65 125.2(5) . . ?
C64 N5 C65 126.1(5) . . ?
C3 N6 C63 110.7(5) . . ?
C3 N6 B2 123.3(5) . . ?
C63 N6 B2 125.9(5) . . ?
C4 N7 C62 110.7(5) . . ?
C4 N7 B2 125.9(5) . . ?
C62 N7 B2 123.5(5) . . ?
C61 N8 C4 110.9(5) . . ?
C61 N8 C52 121.6(5) . . ?
C4 N8 C52 127.3(5) . . ?
C6 N9 C40 110.1(5) . . ?
C6 N9 C31 131.1(4) . . ?
C40 N9 C31 117.6(5) . . ?
C6 N10 C41 111.3(5) . . ?
C6 N10 B3 116.1(5) . . ?
C41 N10 B3 129.9(5) . . ?
C7 N11 C42 108.7(5) . . ?
C7 N11 B3 112.5(5) . . ?
C42 N11 B3 135.2(5) . . ?
C7 N12 C43 108.1(5) . . ?
C7 N12 C44 121.6(4) . . ?
C43 N12 C44 130.3(5) . . ?
C2 Ta1 C1 86.44(18) . . ?
C2 Ta1 Ta3 130.44(13) . . ?
C1 Ta1 Ta3 128.84(13) . . ?
C2 Ta1 Ta2 126.32(13) . . ?
C1 Ta1 Ta2 126.84(14) . . ?
Ta3 Ta1 Ta2 64.053(9) . . ?
C2 Ta1 H3 145.3(17) . . ?
C1 Ta1 H3 83.9(17) . . ?
Ta3 Ta1 H3 45.2(17) . . ?
Ta2 Ta1 H3 85.2(16) . . ?
C2 Ta1 H4 126(2) . . ?
C1 Ta1 H4 87(2) . . ?
Ta3 Ta1 H4 94(2) . . ?
Ta2 Ta1 H4 41(2) . . ?
H3 Ta1 H4 86(3) . . ?
C7 Ta2 C8 75.27(19) . . ?
C7 Ta2 C6 79.72(19) . . ?
C8 Ta2 C6 88.10(19) . . ?
C7 Ta2 Ta1 164.32(13) . . ?
C8 Ta2 Ta1 110.05(14) . . ?
C6 Ta2 Ta1 114.64(13) . . ?
C7 Ta2 Ta3 109.62(13) . . ?
C8 Ta2 Ta3 109.65(14) . . ?
C6 Ta2 Ta3 161.36(13) . . ?
Ta1 Ta2 Ta3 54.806(8) . . ?
C7 Ta2 H2 85.7(14) . . ?
C8 Ta2 H2 73.2(15) . . ?
C6 Ta2 H2 158.7(14) . . ?
Ta1 Ta2 H2 82.0(14) . . ?
Ta3 Ta2 H2 39.8(14) . . ?
C7 Ta2 H4 152(2) . . ?
C8 Ta2 H4 77(2) . . ?
C6 Ta2 H4 95.5(19) . . ?
Ta1 Ta2 H4 38(2) . . ?
Ta3 Ta2 H4 83.6(19) . . ?
H2 Ta2 H4 90(2) . . ?
C7 Ta2 H1 87.6(17) . . ?
C8 Ta2 H1 130.7(19) . . ?
C6 Ta2 H1 134.4(15) . . ?
Ta1 Ta2 H1 77.8(16) . . ?
Ta3 Ta2 H1 34.7(13) . . ?
H2 Ta2 H1 59(2) . . ?
H4 Ta2 H1 114(2) . . ?
C3 Ta3 C5 74.2(2) . . ?
C3 Ta3 C4 78.4(2) . . ?
C5 Ta3 C4 102.10(19) . . ?
C3 Ta3 Ta1 91.92(13) . . ?
C5 Ta3 Ta1 126.70(13) . . ?
C4 Ta3 Ta1 125.60(14) . . ?
C3 Ta3 Ta2 153.06(13) . . ?
C5 Ta3 Ta2 120.08(14) . . ?
C4 Ta3 Ta2 116.63(14) . . ?
Ta1 Ta3 Ta2 61.141(10) . . ?
C3 Ta3 H2 146.0(15) . . ?
C5 Ta3 H2 77.9(15) . . ?
C4 Ta3 H2 126.9(15) . . ?
Ta1 Ta3 H2 89.3(15) . . ?
Ta2 Ta3 H2 42.4(15) . . ?
C3 Ta3 H3 76.6(16) . . ?
C5 Ta3 H3 82.0(17) . . ?
C4 Ta3 H3 152.5(17) . . ?
Ta1 Ta3 H3 44.7(17) . . ?
Ta2 Ta3 H3 82.8(16) . . ?
H2 Ta3 H3 81(2) . . ?
C3 Ta3 H1 151.2(18) . . ?
C5 Ta3 H1 130(2) . . ?
C4 Ta3 H1 80.6(14) . . ?
Ta1 Ta3 H1 84.5(17) . . ?
Ta2 Ta3 H1 36.3(14) . . ?
H2 Ta3 H1 63(2) . . ?
H3 Ta3 H1 118(2) . . ?
N2 B1 N3 111.6(4) . . ?
N2 B1 H1A 109.3 . . ?
N3 B1 H1A 109.3 . . ?
N2 B1 H1B 109.3 . . ?
N3 B1 H1B 109.3 . . ?
H1A B1 H1B 108.0 . . ?
N6 B2 N7 106.7(5) . . ?
N6 B2 H2A 110.4 . . ?
N7 B2 H2A 110.4 . . ?
N6 B2 H2B 110.4 . . ?
N7 B2 H2B 110.4 . . ?
H2A B2 H2B 108.6 . . ?
N10 B3 N11 107.5(5) . . ?
N10 B3 H3A 110.2 . . ?
N11 B3 H3A 110.2 . . ?
N10 B3 H3B 110.2 . . ?
N11 B3 H3B 110.2 . . ?
H3A B3 H3B 108.5 . . ?
C74 C73 H73A 109.5 . . ?
C74 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C74 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C76 C77 C78 121.1(10) . . ?
C76 C77 H77A 107.1 . . ?
C78 C77 H77A 107.1 . . ?
C76 C77 H77B 107.1 . . ?
C78 C77 H77B 107.1 . . ?
H77A C77 H77B 106.8 . . ?
C77 C76 C75 120.6(11) . . ?
C77 C76 H76A 107.2 . . ?
C75 C76 H76A 107.2 . . ?
C77 C76 H76B 107.2 . . ?
C75 C76 H76B 107.2 . . ?
H76A C76 H76B 106.8 . . ?
C76 C75 C74 115.3(9) . . ?
C76 C75 H75A 108.5 . . ?
C74 C75 H75A 108.5 . . ?
C76 C75 H75B 108.4 . . ?
C74 C75 H75B 108.5 . . ?
H75A C75 H75B 107.5 . . ?
C73 C74 C75 119.2(10) . . ?
C73 C74 H74A 107.5 . . ?
C75 C74 H74A 107.5 . . ?
C73 C74 H74B 107.5 . . ?
C75 C74 H74B 107.5 . . ?
H74A C74 H74B 107.0 . . ?

_refine_diff_density_max         3.247
_refine_diff_density_min         -1.329
_refine_diff_density_rms         0.126


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene, hexane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jif008
_database_code_depnum_ccdc_archive 'CCDC 1950580'
loop_
_audit_author_name
_audit_author_address
'Jade I. Fostvedt'
;University of California, Berkeley
United States of America
;
_audit_update_record             
;
2019-08-31 deposited with the CCDC.	2019-10-10 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_jif008              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).	16 Note
RESPONSE: A suboptimal correction applied to the beamstop led to the 
exclusion of these 16 reflections. 
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
'Bis[(bis(3-(2,4,6-trimethylphenyl)-imidazole-2-ylidene)dihydrido)boron-tantalum(III)]-bis(μ-hydrido)-( μ-η4:η4-benzene)'
_chemical_name_common            ?
_chemical_melting_point          '462 (decomp)'
_chemical_formula_moiety         'C54 H64 B2 N8 Ta2'
_chemical_formula_sum            'C54 H64 B2 N8 Ta2'
_chemical_formula_weight         1208.65

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ta Ta -0.7052 6.5227 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.8612(3)
_cell_length_b                   12.8924(3)
_cell_length_c                   16.4689(4)
_cell_angle_alpha                86.292(2)
_cell_angle_beta                 83.751(2)
_cell_angle_gamma                66.080(2)
_cell_volume                     2480.75(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    35652
_cell_measurement_theta_min      3.1490
_cell_measurement_theta_max      28.7890

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_F_000             1200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    4.453
_shelx_estimated_absorpt_T_min   0.263
_shelx_estimated_absorpt_T_max   0.808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.48065
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45f (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, Pilatus 200K'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            52257
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.112
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10138
_reflns_number_gt                8861
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0438P)²+0.3368P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10138
_refine_ls_number_parameters     639
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0319
_refine_ls_wR_factor_ref         0.0802
_refine_ls_wR_factor_gt          0.0784
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ta1 Ta 0.49258(2) 0.25921(2) 0.83086(2) 0.01303(6) Uani 1 1 d . . . . .
Ta2 Ta 0.28480(2) 0.28329(2) 0.80703(2) 0.01288(6) Uani 1 1 d . . . . .
C8 C 0.3946(3) 0.3789(3) 0.7050(2) 0.0164(8) Uani 1 1 d . . . . .
C7 C 0.5152(3) 0.3131(3) 0.7009(2) 0.0173(8) Uani 1 1 d . . . . .
H7 H 0.570915 0.347939 0.682782 0.021 Uiso 1 1 calc R U . . .
N5 N 0.1713(3) 0.0859(3) 0.78211(18) 0.0187(7) Uani 1 1 d . . . . .
C9 C 0.3140(3) 0.3385(3) 0.6791(2) 0.0165(8) Uani 1 1 d . . . . .
H9 H 0.248883 0.388859 0.647699 0.020 Uiso 1 1 calc R U . . .
C6 C 0.5499(3) 0.1931(3) 0.7059(2) 0.0154(8) Uani 1 1 d . . . . .
H6 H 0.630922 0.140330 0.690824 0.018 Uiso 1 1 calc R U . . .
N6 N 0.1107(3) 0.1966(3) 0.88543(18) 0.0166(7) Uani 1 1 d . . . . .
N7 N 0.0507(3) 0.4091(3) 0.89204(17) 0.0164(7) Uani 1 1 d . . . . .
C5 C 0.4588(3) 0.1542(3) 0.7121(2) 0.0167(8) Uani 1 1 d . . . . .
N1 N 0.7321(3) 0.0128(3) 0.86561(19) 0.0194(7) Uani 1 1 d . . . . .
N3 N 0.5921(3) 0.3569(3) 0.94913(18) 0.0174(7) Uani 1 1 d . . . . .
N2 N 0.6588(3) 0.1432(3) 0.95587(18) 0.0184(7) Uani 1 1 d . . . . .
N8 N 0.0409(3) 0.5351(3) 0.79748(19) 0.0182(7) Uani 1 1 d . . . . .
N4 N 0.6040(3) 0.4624(3) 0.84460(18) 0.0170(7) Uani 1 1 d . . . . .
C10 C 0.3496(3) 0.2183(3) 0.6817(2) 0.0174(8) Uani 1 1 d . . . . .
H10 H 0.310569 0.180924 0.652088 0.021 Uiso 1 1 calc R U . . .
C2 C 0.5665(3) 0.3788(3) 0.8707(2) 0.0161(8) Uani 1 1 d . . . . .
C3 C 0.1902(3) 0.1667(3) 0.8203(2) 0.0174(8) Uani 1 1 d . . . . .
C4 C 0.1123(3) 0.4329(3) 0.8264(2) 0.0153(8) Uani 1 1 d . . . . .
C1 C 0.6425(3) 0.1141(3) 0.8817(2) 0.0182(8) Uani 1 1 d . . . . .
C24 C 0.6090(3) 0.4994(3) 0.7611(2) 0.0179(8) Uani 1 1 d . . . . .
C31 C 0.5117(3) 0.5759(3) 0.7294(2) 0.0190(8) Uani 1 1 d . . . . .
C43 C 0.0440(3) 0.1353(3) 0.8879(2) 0.0202(9) Uani 1 1 d . . . . .
H43 H -0.017721 0.141726 0.927494 0.024 Uiso 1 1 calc R U . . .
C32 C 0.4026(3) 0.6306(3) 0.7835(2) 0.0232(9) Uani 1 1 d . . . . .
H32A H 0.373429 0.573228 0.803091 0.035 Uiso 1 1 calc R U . . .
H32B H 0.345808 0.690030 0.752317 0.035 Uiso 1 1 calc R U . . .
H32C H 0.417525 0.664252 0.830218 0.035 Uiso 1 1 calc R U . . .
C44 C -0.0553(3) 0.4948(3) 0.9035(2) 0.0208(9) Uani 1 1 d . . . . .
H44 H -0.113202 0.497654 0.945445 0.025 Uiso 1 1 calc R U . . .
C46 C 0.0687(3) 0.6000(3) 0.7304(2) 0.0174(8) Uani 1 1 d . . . . .
C42 C 0.0815(3) 0.0652(3) 0.8248(2) 0.0205(9) Uani 1 1 d . . . . .
H42 H 0.052771 0.011716 0.811681 0.025 Uiso 1 1 calc R U . . .
B2 B 0.1097(4) 0.2936(4) 0.9359(3) 0.0185(9) Uani 1 1 d . . . . .
C13 C 0.8122(3) -0.1161(3) 0.6609(2) 0.0209(9) Uani 1 1 d . . . . .
H13 H 0.853072 -0.109765 0.610573 0.025 Uiso 1 1 calc R U . . .
C26 C 0.8155(4) 0.3601(4) 0.7488(3) 0.0329(11) Uani 1 1 d . . . . .
H26A H 0.841001 0.397360 0.787613 0.049 Uiso 1 1 calc R U . . .
H26B H 0.876599 0.327098 0.705171 0.049 Uiso 1 1 calc R U . . .
H26C H 0.796637 0.299971 0.777244 0.049 Uiso 1 1 calc R U . . .
C41 C 0.2361(3) 0.0289(3) 0.7099(2) 0.0172(8) Uani 1 1 d . . . . .
C12 C 0.8054(3) -0.0482(3) 0.7249(2) 0.0182(8) Uani 1 1 d . . . . .
C48 C 0.0140(4) 0.4895(4) 0.6350(2) 0.0249(10) Uani 1 1 d . . . . .
H48A H 0.066260 0.415321 0.654964 0.037 Uiso 1 1 calc R U . . .
H48B H 0.010270 0.486539 0.576114 0.037 Uiso 1 1 calc R U . . .
H48C H -0.062320 0.508744 0.663326 0.037 Uiso 1 1 calc R U . . .
C22 C 0.6431(3) 0.4247(3) 0.9721(2) 0.0204(9) Uani 1 1 d . . . . .
H22 H 0.668174 0.424789 1.024286 0.025 Uiso 1 1 calc R U . . .
C14 C 0.7610(3) -0.1935(3) 0.6682(2) 0.0219(9) Uani 1 1 d . . . . .
C34 C 0.3447(3) -0.0556(3) 0.7159(2) 0.0203(9) Uani 1 1 d . . . . .
C23 C 0.6508(3) 0.4902(3) 0.9075(2) 0.0195(9) Uani 1 1 d . . . . .
H23 H 0.682363 0.545496 0.905094 0.023 Uiso 1 1 calc R U . . .
C19 C 0.7449(3) -0.0587(3) 0.7982(2) 0.0178(8) Uani 1 1 d . . . . .
C47 C 0.0566(3) 0.5782(3) 0.6512(2) 0.0200(8) Uani 1 1 d . . . . .
C11 C 0.8617(4) 0.0348(4) 0.7126(3) 0.0254(9) Uani 1 1 d . . . . .
H11A H 0.942651 -0.005803 0.694082 0.038 Uiso 1 1 calc R U . . .
H11B H 0.854709 0.071661 0.764257 0.038 Uiso 1 1 calc R U . . .
H11C H 0.824258 0.092350 0.671302 0.038 Uiso 1 1 calc R U . . .
C52 C 0.1313(3) 0.7452(3) 0.6821(2) 0.0215(9) Uani 1 1 d . . . . .
H52 H 0.156190 0.802696 0.692623 0.026 Uiso 1 1 calc R U . . .
C39 C 0.1919(3) 0.0648(3) 0.6341(2) 0.0210(9) Uani 1 1 d . . . . .
C53 C 0.1047(3) 0.6840(3) 0.7475(2) 0.0204(9) Uani 1 1 d . . . . .
C30 C 0.5155(4) 0.5969(4) 0.6451(2) 0.0252(10) Uani 1 1 d . . . . .
H30 H 0.449019 0.649656 0.622102 0.030 Uiso 1 1 calc R U . . .
C40 C 0.0775(4) 0.1616(4) 0.6283(3) 0.0285(10) Uani 1 1 d . . . . .
H40A H 0.017651 0.140043 0.656144 0.043 Uiso 1 1 calc R U . . .
H40B H 0.063635 0.179664 0.570714 0.043 Uiso 1 1 calc R U . . .
H40C H 0.076649 0.228278 0.654267 0.043 Uiso 1 1 calc R U . . .
C45 C -0.0631(3) 0.5749(4) 0.8447(2) 0.0221(9) Uani 1 1 d . . . . .
H45 H -0.126875 0.644386 0.837172 0.027 Uiso 1 1 calc R U . . .
C28 C 0.6143(4) 0.5425(4) 0.5942(2) 0.0282(10) Uani 1 1 d . . . . .
C49 C 0.0851(3) 0.6418(3) 0.5880(2) 0.0213(9) Uani 1 1 d . . . . .
H49 H 0.078459 0.627448 0.533402 0.026 Uiso 1 1 calc R U . . .
C25 C 0.7119(4) 0.4456(3) 0.7126(2) 0.0225(9) Uani 1 1 d . . . . .
C20 C 0.8018(4) -0.0205(4) 0.9294(2) 0.0261(9) Uani 1 1 d . . . . .
H20 H 0.868774 -0.088168 0.933219 0.031 Uiso 1 1 calc R U . . .
C33 C 0.3900(4) -0.0922(4) 0.7980(2) 0.0252(9) Uani 1 1 d . . . . .
H33A H 0.399967 -0.029490 0.821780 0.038 Uiso 1 1 calc R U . . .
H33B H 0.463662 -0.157503 0.791716 0.038 Uiso 1 1 calc R U . . .
H33C H 0.335770 -0.113630 0.834193 0.038 Uiso 1 1 calc R U . . .
C50 C 0.1227(4) 0.7248(4) 0.6018(2) 0.0237(9) Uani 1 1 d . . . . .
C38 C 0.2605(4) 0.0145(4) 0.5653(2) 0.0251(10) Uani 1 1 d . . . . .
H38 H 0.231444 0.037430 0.513480 0.030 Uiso 1 1 calc R U . . .
C21 C 0.7556(4) 0.0627(4) 0.9853(3) 0.0268(10) Uani 1 1 d . . . . .
H21 H 0.784855 0.064835 1.035374 0.032 Uiso 1 1 calc R U . . .
C27 C 0.7109(4) 0.4706(4) 0.6293(2) 0.0287(10) Uani 1 1 d . . . . .
H27 H 0.779851 0.436635 0.595123 0.034 Uiso 1 1 calc R U . . .
C17 C 0.6968(3) -0.1383(3) 0.8092(2) 0.0219(9) Uani 1 1 d . . . . .
C16 C 0.7050(3) -0.2042(3) 0.7428(3) 0.0231(9) Uani 1 1 d . . . . .
H16 H 0.671210 -0.257897 0.749104 0.028 Uiso 1 1 calc R U . . .
C35 C 0.4100(4) -0.1027(3) 0.6449(2) 0.0234(9) Uani 1 1 d . . . . .
H35 H 0.484434 -0.160353 0.648399 0.028 Uiso 1 1 calc R U . . .
C15 C 0.7628(4) -0.2591(4) 0.5951(3) 0.0319(10) Uani 1 1 d . . . . .
H15A H 0.701576 -0.211769 0.561490 0.048 Uiso 1 1 calc R U . . .
H15B H 0.751249 -0.327747 0.613671 0.048 Uiso 1 1 calc R U . . .
H15C H 0.836678 -0.280380 0.562730 0.048 Uiso 1 1 calc R U . . .
C18 C 0.6388(4) -0.1529(4) 0.8913(3) 0.0308(11) Uani 1 1 d . . . . .
H18A H 0.693182 -0.172497 0.932916 0.046 Uiso 1 1 calc R U . . .
H18B H 0.612198 -0.213713 0.888713 0.046 Uiso 1 1 calc R U . . .
H18C H 0.573540 -0.081824 0.905577 0.046 Uiso 1 1 calc R U . . .
C54 C 0.1140(4) 0.7074(4) 0.8344(3) 0.0290(10) Uani 1 1 d . . . . .
H54A H 0.037985 0.735679 0.864241 0.044 Uiso 1 1 calc R U . . .
H54B H 0.146140 0.764525 0.834466 0.044 Uiso 1 1 calc R U . . .
H54C H 0.163939 0.637188 0.860858 0.044 Uiso 1 1 calc R U . . .
B1 B 0.5684(4) 0.2564(4) 0.9895(3) 0.0203(10) Uani 1 1 d . . . . .
C36 C 0.3697(4) -0.0680(4) 0.5685(3) 0.0292(10) Uani 1 1 d . . . . .
C51 C 0.1540(4) 0.7917(4) 0.5320(3) 0.0345(11) Uani 1 1 d . . . . .
H51A H 0.091736 0.866892 0.527675 0.052 Uiso 1 1 calc R U . . .
H51B H 0.166771 0.751482 0.480882 0.052 Uiso 1 1 calc R U . . .
H51C H 0.223917 0.800072 0.541983 0.052 Uiso 1 1 calc R U . . .
C29 C 0.6163(5) 0.5627(4) 0.5027(3) 0.0415(13) Uani 1 1 d . . . . .
H29A H 0.538137 0.591781 0.486544 0.062 Uiso 1 1 calc R U . . .
H29B H 0.662536 0.491144 0.475189 0.062 Uiso 1 1 calc R U . . .
H29C H 0.649349 0.618256 0.487022 0.062 Uiso 1 1 calc R U . . .
C37 C 0.4430(4) -0.1171(5) 0.4907(3) 0.0442(13) Uani 1 1 d . . . . .
H37A H 0.407799 -0.157581 0.462509 0.066 Uiso 1 1 calc R U . . .
H37B H 0.519231 -0.170008 0.504063 0.066 Uiso 1 1 calc R U . . .
H37C H 0.449330 -0.055659 0.455101 0.066 Uiso 1 1 calc R U . . .
H5 H 0.481(3) 0.072(3) 0.722(2) 0.011(9) Uiso 1 1 d . . . . .
H8 H 0.372(3) 0.458(4) 0.706(2) 0.019(10) Uiso 1 1 d . . . . .
H2A H 0.069(3) 0.292(3) 1.000(2) 0.008(9) Uiso 1 1 d . . . . .
H2B H 0.206(3) 0.279(3) 0.928(2) 0.006(9) Uiso 1 1 d . . . . .
H1A H 0.553(3) 0.258(3) 1.053(2) 0.007(9) Uiso 1 1 d . . . . .
H1B H 0.481(3) 0.262(3) 0.962(2) 0.012(9) Uiso 1 1 d . . . . .
H H 0.348(4) 0.353(4) 0.866(3) 0.035(12) Uiso 1 1 d . . . . .
HA H 0.394(3) 0.184(3) 0.869(2) 0.019(10) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Ta1 C6 2.212(4) . ?
Ta1 C7 2.232(4) . ?
Ta1 C1 2.267(4) . ?
Ta1 C2 2.274(3) . ?
Ta1 C8 2.616(4) . ?
Ta1 C5 2.617(4) . ?
Ta1 Ta2 2.6327(2) . ?
Ta1 H1B 2.15(3) . ?
Ta1 H 1.82(4) . ?
Ta1 HA 1.92(4) . ?
Ta2 C9 2.222(3) . ?
Ta2 C10 2.223(4) . ?
Ta2 C3 2.273(3) . ?
Ta2 C4 2.280(4) . ?
Ta2 C5 2.603(4) . ?
Ta2 C8 2.639(3) . ?
Ta2 H2B 2.14(3) . ?
Ta2 H 1.81(4) . ?
Ta2 HA 1.83(4) . ?
C8 C7 1.431(6) . ?
C8 C9 1.446(5) . ?
C8 H8 0.95(4) . ?
C7 C6 1.426(5) . ?
C7 H7 1.0000 . ?
N5 C3 1.365(4) . ?
N5 C42 1.396(4) . ?
N5 C41 1.432(5) . ?
C9 C10 1.426(5) . ?
C9 H9 1.0000 . ?
C6 C5 1.442(5) . ?
C6 H6 1.0000 . ?
N6 C3 1.357(5) . ?
N6 C43 1.378(4) . ?
N6 B2 1.540(5) . ?
N7 C4 1.362(4) . ?
N7 C44 1.365(5) . ?
N7 B2 1.542(5) . ?
C5 C10 1.437(5) . ?
C5 H5 0.99(4) . ?
N1 C1 1.365(5) . ?
N1 C20 1.388(5) . ?
N1 C19 1.441(5) . ?
N3 C2 1.351(5) . ?
N3 C22 1.378(4) . ?
N3 B1 1.543(5) . ?
N2 C1 1.363(5) . ?
N2 C21 1.371(5) . ?
N2 B1 1.541(6) . ?
N8 C4 1.357(5) . ?
N8 C45 1.388(5) . ?
N8 C46 1.444(5) . ?
N4 C2 1.377(4) . ?
N4 C23 1.386(5) . ?
N4 C24 1.429(4) . ?
C10 H10 1.0000 . ?
C24 C31 1.374(5) . ?
C24 C25 1.402(6) . ?
C31 C30 1.396(5) . ?
C31 C32 1.505(5) . ?
C43 C42 1.338(5) . ?
C43 H43 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C44 C45 1.349(5) . ?
C44 H44 0.9500 . ?
C46 C47 1.389(5) . ?
C46 C53 1.393(5) . ?
C42 H42 0.9500 . ?
B2 H2A 1.13(3) . ?
B2 H2B 1.17(3) . ?
C13 C12 1.386(5) . ?
C13 C14 1.394(5) . ?
C13 H13 0.9500 . ?
C26 C25 1.497(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C41 C34 1.389(6) . ?
C41 C39 1.400(5) . ?
C12 C19 1.394(5) . ?
C12 C11 1.510(5) . ?
C48 C47 1.504(5) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C22 C23 1.336(5) . ?
C22 H22 0.9500 . ?
C14 C16 1.384(6) . ?
C14 C15 1.507(5) . ?
C34 C35 1.380(5) . ?
C34 C33 1.503(5) . ?
C23 H23 0.9500 . ?
C19 C17 1.391(5) . ?
C47 C49 1.392(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C52 C53 1.388(5) . ?
C52 C50 1.390(5) . ?
C52 H52 0.9500 . ?
C39 C38 1.378(6) . ?
C39 C40 1.502(6) . ?
C53 C54 1.509(5) . ?
C30 C28 1.390(6) . ?
C30 H30 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C45 H45 0.9500 . ?
C28 C27 1.375(6) . ?
C28 C29 1.512(6) . ?
C49 C50 1.380(5) . ?
C49 H49 0.9500 . ?
C25 C27 1.390(5) . ?
C20 C21 1.357(6) . ?
C20 H20 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C50 C51 1.510(5) . ?
C38 C36 1.380(6) . ?
C38 H38 0.9500 . ?
C21 H21 0.9500 . ?
C27 H27 0.9500 . ?
C17 C16 1.398(5) . ?
C17 C18 1.509(5) . ?
C16 H16 0.9500 . ?
C35 C36 1.390(6) . ?
C35 H35 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
B1 H1A 1.04(3) . ?
B1 H1B 1.23(4) . ?
C36 C37 1.513(6) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?

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
C6 Ta1 C7 37.43(13) . . ?
C6 Ta1 C1 91.05(14) . . ?
C7 Ta1 C1 117.44(14) . . ?
C6 Ta1 C2 116.37(13) . . ?
C7 Ta1 C2 89.88(13) . . ?
C1 Ta1 C2 87.67(13) . . ?
C6 Ta1 C8 59.43(13) . . ?
C7 Ta1 C8 33.15(13) . . ?
C1 Ta1 C8 149.36(13) . . ?
C2 Ta1 C8 97.91(12) . . ?
C6 Ta1 C5 33.42(11) . . ?
C7 Ta1 C5 59.41(12) . . ?
C1 Ta1 C5 99.29(13) . . ?
C2 Ta1 C5 148.32(12) . . ?
C8 Ta1 C5 61.32(12) . . ?
C6 Ta1 Ta2 88.67(10) . . ?
C7 Ta1 Ta2 88.93(10) . . ?
C1 Ta1 Ta2 132.77(9) . . ?
C2 Ta1 Ta2 133.60(10) . . ?
C8 Ta1 Ta2 60.37(8) . . ?
C5 Ta1 Ta2 59.45(8) . . ?
C6 Ta1 H1B 158.9(10) . . ?
C7 Ta1 H1B 159.1(9) . . ?
C1 Ta1 H1B 68.6(10) . . ?
C2 Ta1 H1B 70.0(9) . . ?
C8 Ta1 H1B 141.5(10) . . ?
C5 Ta1 H1B 141.3(9) . . ?
Ta2 Ta1 H1B 100.9(9) . . ?
C6 Ta1 H 125.3(13) . . ?
C7 Ta1 H 104.4(13) . . ?
C1 Ta1 H 138.2(13) . . ?
C2 Ta1 H 92.5(13) . . ?
C8 Ta1 H 71.9(13) . . ?
C5 Ta1 H 102.0(13) . . ?
Ta2 Ta1 H 43.5(13) . . ?
H1B Ta1 H 72.2(16) . . ?
C6 Ta1 HA 101.2(11) . . ?
C7 Ta1 HA 123.9(11) . . ?
C1 Ta1 HA 90.0(12) . . ?
C2 Ta1 HA 142.4(11) . . ?
C8 Ta1 HA 102.9(11) . . ?
C5 Ta1 HA 68.9(11) . . ?
Ta2 Ta1 HA 44.1(12) . . ?
H1B Ta1 HA 74.3(14) . . ?
H Ta1 HA 65.4(17) . . ?
C9 Ta2 C10 37.43(14) . . ?
C9 Ta2 C3 114.10(13) . . ?
C10 Ta2 C3 87.91(13) . . ?
C9 Ta2 C4 92.33(14) . . ?
C10 Ta2 C4 119.10(14) . . ?
C3 Ta2 C4 88.09(13) . . ?
C9 Ta2 C5 59.68(13) . . ?
C10 Ta2 C5 33.50(13) . . ?
C3 Ta2 C5 96.96(13) . . ?
C4 Ta2 C5 151.19(13) . . ?
C9 Ta2 Ta1 88.61(10) . . ?
C10 Ta2 Ta1 88.85(10) . . ?
C3 Ta2 Ta1 134.62(10) . . ?
C4 Ta2 Ta1 131.71(8) . . ?
C5 Ta2 Ta1 59.97(8) . . ?
C9 Ta2 C8 33.23(12) . . ?
C10 Ta2 C8 59.18(12) . . ?
C3 Ta2 C8 145.91(12) . . ?
C4 Ta2 C8 99.84(12) . . ?
C5 Ta2 C8 61.20(12) . . ?
Ta1 Ta2 C8 59.50(9) . . ?
C9 Ta2 H2B 161.1(9) . . ?
C10 Ta2 H2B 153.9(9) . . ?
C3 Ta2 H2B 66.9(9) . . ?
C4 Ta2 H2B 68.8(9) . . ?
C5 Ta2 H2B 139.0(9) . . ?
Ta1 Ta2 H2B 103.8(9) . . ?
C8 Ta2 H2B 146.7(9) . . ?
C9 Ta2 H 103.6(13) . . ?
C10 Ta2 H 125.2(13) . . ?
C3 Ta2 H 142.3(13) . . ?
C4 Ta2 H 89.9(14) . . ?
C5 Ta2 H 102.6(13) . . ?
Ta1 Ta2 H 43.6(13) . . ?
C8 Ta2 H 71.3(13) . . ?
H2B Ta2 H 77.3(15) . . ?
C9 Ta2 HA 125.9(11) . . ?
C10 Ta2 HA 102.5(12) . . ?
C3 Ta2 HA 90.0(11) . . ?
C4 Ta2 HA 138.3(12) . . ?
C5 Ta2 HA 70.3(11) . . ?
Ta1 Ta2 HA 46.8(11) . . ?
C8 Ta2 HA 104.6(11) . . ?
H2B Ta2 HA 72.2(14) . . ?
H Ta2 HA 67.3(18) . . ?
C7 C8 C9 123.7(4) . . ?
C7 C8 Ta1 58.54(19) . . ?
C9 C8 Ta1 110.5(2) . . ?
C7 C8 Ta2 110.8(2) . . ?
C9 C8 Ta2 57.34(18) . . ?
Ta1 C8 Ta2 60.13(8) . . ?
C7 C8 H8 115(2) . . ?
C9 C8 H8 117(2) . . ?
Ta1 C8 H8 118(2) . . ?
Ta2 C8 H8 120(2) . . ?
C6 C7 C8 115.7(3) . . ?
C6 C7 Ta1 70.5(2) . . ?
C8 C7 Ta1 88.3(2) . . ?
C6 C7 H7 121.4 . . ?
C8 C7 H7 121.4 . . ?
Ta1 C7 H7 121.4 . . ?
C3 N5 C42 110.1(3) . . ?
C3 N5 C41 124.8(3) . . ?
C42 N5 C41 125.0(3) . . ?
C10 C9 C8 115.4(4) . . ?
C10 C9 Ta2 71.3(2) . . ?
C8 C9 Ta2 89.4(2) . . ?
C10 C9 H9 121.3 . . ?
C8 C9 H9 121.3 . . ?
Ta2 C9 H9 121.3 . . ?
C7 C6 C5 115.6(3) . . ?
C7 C6 Ta1 72.1(2) . . ?
C5 C6 Ta1 88.9(2) . . ?
C7 C6 H6 121.2 . . ?
C5 C6 H6 121.2 . . ?
Ta1 C6 H6 121.2 . . ?
C3 N6 C43 110.4(3) . . ?
C3 N6 B2 114.9(3) . . ?
C43 N6 B2 134.6(3) . . ?
C4 N7 C44 110.6(3) . . ?
C4 N7 B2 116.2(3) . . ?
C44 N7 B2 133.1(3) . . ?
C10 C5 C6 123.5(3) . . ?
C10 C5 Ta2 58.60(19) . . ?
C6 C5 Ta2 111.1(2) . . ?
C10 C5 Ta1 111.2(2) . . ?
C6 C5 Ta1 57.69(19) . . ?
Ta2 C5 Ta1 60.58(8) . . ?
C10 C5 H5 118(2) . . ?
C6 C5 H5 116(2) . . ?
Ta2 C5 H5 115(2) . . ?
Ta1 C5 H5 114(2) . . ?
C1 N1 C20 110.5(3) . . ?
C1 N1 C19 125.2(3) . . ?
C20 N1 C19 123.7(3) . . ?
C2 N3 C22 111.1(3) . . ?
C2 N3 B1 114.0(3) . . ?
C22 N3 B1 134.6(3) . . ?
C1 N2 C21 111.0(3) . . ?
C1 N2 B1 115.8(3) . . ?
C21 N2 B1 133.1(3) . . ?
C4 N8 C45 110.8(3) . . ?
C4 N8 C46 126.1(3) . . ?
C45 N8 C46 123.0(3) . . ?
C2 N4 C23 110.0(3) . . ?
C2 N4 C24 123.1(3) . . ?
C23 N4 C24 126.2(3) . . ?
C9 C10 C5 115.6(3) . . ?
C9 C10 Ta2 71.2(2) . . ?
C5 C10 Ta2 87.9(2) . . ?
C9 C10 H10 121.4 . . ?
C5 C10 H10 121.4 . . ?
Ta2 C10 H10 121.4 . . ?
N3 C2 N4 104.4(3) . . ?
N3 C2 Ta1 110.9(2) . . ?
N4 C2 Ta1 144.5(3) . . ?
N6 C3 N5 105.0(3) . . ?
N6 C3 Ta2 110.2(2) . . ?
N5 C3 Ta2 144.0(3) . . ?
N8 C4 N7 104.6(3) . . ?
N8 C4 Ta2 146.3(3) . . ?
N7 C4 Ta2 108.9(2) . . ?
N2 C1 N1 104.6(3) . . ?
N2 C1 Ta1 109.0(3) . . ?
N1 C1 Ta1 145.8(3) . . ?
C31 C24 C25 122.5(3) . . ?
C31 C24 N4 119.6(3) . . ?
C25 C24 N4 117.5(4) . . ?
C24 C31 C30 118.1(4) . . ?
C24 C31 C32 120.8(3) . . ?
C30 C31 C32 121.1(4) . . ?
C42 C43 N6 107.9(3) . . ?
C42 C43 H43 126.0 . . ?
N6 C43 H43 126.0 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C45 C44 N7 107.8(3) . . ?
C45 C44 H44 126.1 . . ?
N7 C44 H44 126.1 . . ?
C47 C46 C53 122.2(3) . . ?
C47 C46 N8 119.0(3) . . ?
C53 C46 N8 118.8(3) . . ?
C43 C42 N5 106.5(3) . . ?
C43 C42 H42 126.7 . . ?
N5 C42 H42 126.7 . . ?
N6 B2 N7 110.5(3) . . ?
N6 B2 H2A 111.0(17) . . ?
N7 B2 H2A 111.8(18) . . ?
N6 B2 H2B 101.7(17) . . ?
N7 B2 H2B 103.1(16) . . ?
H2A B2 H2B 118(2) . . ?
C12 C13 C14 122.1(4) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 H13 119.0 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C34 C41 C39 121.4(4) . . ?
C34 C41 N5 119.2(3) . . ?
C39 C41 N5 119.3(4) . . ?
C13 C12 C19 118.1(3) . . ?
C13 C12 C11 119.3(3) . . ?
C19 C12 C11 122.6(3) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C23 C22 N3 107.3(3) . . ?
C23 C22 H22 126.3 . . ?
N3 C22 H22 126.3 . . ?
C16 C14 C13 118.1(4) . . ?
C16 C14 C15 121.6(3) . . ?
C13 C14 C15 120.3(4) . . ?
C35 C34 C41 118.5(4) . . ?
C35 C34 C33 121.3(4) . . ?
C41 C34 C33 120.2(4) . . ?
C22 C23 N4 107.2(3) . . ?
C22 C23 H23 126.4 . . ?
N4 C23 H23 126.4 . . ?
C17 C19 C12 121.7(3) . . ?
C17 C19 N1 118.2(3) . . ?
C12 C19 N1 120.1(3) . . ?
C46 C47 C49 117.5(3) . . ?
C46 C47 C48 120.9(3) . . ?
C49 C47 C48 121.6(3) . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C53 C52 C50 121.9(4) . . ?
C53 C52 H52 119.0 . . ?
C50 C52 H52 119.0 . . ?
C38 C39 C41 117.7(4) . . ?
C38 C39 C40 121.5(4) . . ?
C41 C39 C40 120.6(4) . . ?
C52 C53 C46 117.9(4) . . ?
C52 C53 C54 121.3(4) . . ?
C46 C53 C54 120.8(3) . . ?
C28 C30 C31 121.5(4) . . ?
C28 C30 H30 119.3 . . ?
C31 C30 H30 119.3 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C44 C45 N8 106.1(4) . . ?
C44 C45 H45 127.0 . . ?
N8 C45 H45 127.0 . . ?
C27 C28 C30 118.3(4) . . ?
C27 C28 C29 120.7(4) . . ?
C30 C28 C29 121.0(4) . . ?
C50 C49 C47 122.5(4) . . ?
C50 C49 H49 118.8 . . ?
C47 C49 H49 118.8 . . ?
C27 C25 C24 116.9(4) . . ?
C27 C25 C26 121.9(4) . . ?
C24 C25 C26 121.1(4) . . ?
C21 C20 N1 106.5(4) . . ?
C21 C20 H20 126.7 . . ?
N1 C20 H20 126.7 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C49 C50 C52 118.0(3) . . ?
C49 C50 C51 121.3(4) . . ?
C52 C50 C51 120.6(4) . . ?
C39 C38 C36 122.7(4) . . ?
C39 C38 H38 118.7 . . ?
C36 C38 H38 118.7 . . ?
C20 C21 N2 107.2(4) . . ?
C20 C21 H21 126.4 . . ?
N2 C21 H21 126.4 . . ?
C28 C27 C25 122.7(4) . . ?
C28 C27 H27 118.6 . . ?
C25 C27 H27 118.6 . . ?
C19 C17 C16 118.1(3) . . ?
C19 C17 C18 120.3(4) . . ?
C16 C17 C18 121.6(4) . . ?
C14 C16 C17 121.8(3) . . ?
C14 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
C34 C35 C36 121.8(4) . . ?
C34 C35 H35 119.1 . . ?
C36 C35 H35 119.1 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N2 B1 N3 110.3(3) . . ?
N2 B1 H1A 114.6(19) . . ?
N3 B1 H1A 115.8(18) . . ?
N2 B1 H1B 102.3(17) . . ?
N3 B1 H1B 105.4(16) . . ?
H1A B1 H1B 107(2) . . ?
C38 C36 C35 118.0(4) . . ?
C38 C36 C37 120.4(4) . . ?
C35 C36 C37 121.6(4) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

_refine_diff_density_max         2.165
_refine_diff_density_min         -1.803
_refine_diff_density_rms         0.158


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene, hexane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jif002
_database_code_depnum_ccdc_archive 'CCDC 1950582'
loop_
_audit_author_name
_audit_author_address
'Jade I. Fostvedt'
;University of California, Berkeley
United States of America
;
_audit_update_record             
;
2019-08-31 deposited with the CCDC.	2019-10-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT356_jif002              
;
PROBLEM: Short  X-BH3 distance      B1       - H1A      .       0.97 Ang.
RESPONSE: This H atom was located explicitly in the Fourier difference map and allowed to freely refine. 
;
_vrf_PLAT356_jif002_2            
;
PROBLEM: Short  X-BH3 distance      B1       - H1B      .       0.97 Ang.
RESPONSE: This H atom was located explicitly in the Fourier difference map and allowed to freely refine. 
;
# Added during the CSD deposition process: Saturday 31 August 2019 02:25 AM
# end Validation Reply Form

# end Validation Reply Form
_audit_creation_date             2019-06-14
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
(Bis(3-(2,4,6-trimethylphenyl)-imidazole-2-ylidene)dihydrido)boron-chloridio-trimethyl-tantalum(V)
_chemical_formula_moiety         'C27 H37 B Cl N4 Ta'
_chemical_formula_sum            'C27 H37 B Cl N4 Ta'
_chemical_formula_weight         644.81
_chemical_melting_point          '416 (decomp)'
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'
Cl Cl 0.1484 0.1585 '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'
Ta Ta -0.7052 6.5227 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4157(3)
_cell_length_b                   11.4099(3)
_cell_length_c                   12.0668(2)
_cell_angle_alpha                93.644(2)
_cell_angle_beta                 98.974(2)
_cell_angle_gamma                94.335(2)
_cell_volume                     1408.30(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    22868
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.6920
_cell_measurement_theta_min      3.6070
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.019
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62201
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.37b (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.855
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            31687
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.855
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.692
_diffrn_reflns_theta_min         3.429
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.855
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     24.00  75.00   0.50    0.50    --    2.33  57.00 -30.00  102
  2  ω    -12.00  74.00   0.50    0.50    --    2.33  57.00-150.00  172
  3  ω     22.00  47.00   0.50    0.50    --    2.33  18.00  48.00   50
  4  ω    -71.00  25.00   0.50    0.50    --    2.33 -77.00  90.00  192
  5  ω    -71.00  17.00   0.50    0.50    --    2.33 -57.00   0.00  176
  6  ω    -78.00  14.00   0.50    0.50    --    2.33 -18.00-120.00  184
  7  ω     -9.00  31.00   0.50    0.50    --    2.33 -99.00   0.00   80
  8  ω    -15.00  31.00   0.50    0.50    --   -2.02 -99.00  60.00   92
  9  ω    -15.00  31.00   0.50    0.50    --   -2.02 -99.00 150.00   92
 10  ω    -15.00  31.00   0.50    0.50    --   -2.02 -99.00-150.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-Ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6424
_reflns_number_total             6830
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.37b (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.37b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.37b (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         6830
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0209
_refine_ls_R_factor_gt           0.0191
_refine_ls_restrained_S_all      1.066
_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/[σ²(Fo²)+(0.0244P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0455
_refine_ls_wR_factor_ref         0.0460
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H,H) groups, {H26A,H26B,H26C} of C26, {H27A,H27B,H27C} of C27, All
  C(H) groups
 At 1.5 times of:
  {H21A,H21B,H21C} of C21, {H18A,H18B,H18C} of C18, {H1C,H1D,H1E} of C1, {H5A,
  H5B,H5C} of C5, {H25A,H25B,H25C} of C25, {H24A,H24B,H24C} of C24, {H8A,H8B,
  H8C} of C8
2.a Secondary CH2 refined with riding coordinates:
 B1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C13(H13), C14(H14), C11(H11), C10(H10), C19(H19), C9(H9), C3(H3)
2.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C26(H26A,H26B,H26C), C25(H25A,H25B,H25C), C24(H24A,H24B,
 H24C), C18(H18A,H18B,H18C), C8(H8A,H8B,H8C), C21(H21A,H21B,H21C), C1(H1C,H1D,
 H1E), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ta1 Ta 0.07770(2) 0.25619(2) 0.21420(2) 0.01172(3) Uani 1 1 d . . . . .
Cl1 Cl -0.11462(5) 0.23465(4) 0.29925(4) 0.01842(10) Uani 1 1 d . . . . .
N4 N 0.19654(16) 0.34910(14) 0.49362(13) 0.0127(3) Uani 1 1 d . . . . .
N2 N 0.18406(17) 0.50900(15) 0.19146(14) 0.0153(3) Uani 1 1 d . . . . .
N3 N 0.12472(16) 0.47687(14) 0.38058(14) 0.0133(3) Uani 1 1 d . . . . .
N1 N 0.31596(16) 0.41876(15) 0.10194(14) 0.0139(3) Uani 1 1 d . . . . .
C12 C 0.21584(19) 0.40076(17) 0.16139(16) 0.0129(4) Uani 1 1 d . . . . .
C27 C 0.2625(2) 0.17873(18) 0.25498(18) 0.0187(4) Uani 1 1 d . . . . .
H27A H 0.287474 0.145526 0.187214 0.022 Uiso 1 1 calc GR . . . .
H27B H 0.253011 0.117920 0.305289 0.022 Uiso 1 1 calc GR . . . .
H27C H 0.328461 0.238593 0.290394 0.022 Uiso 1 1 calc GR . . . .
C15 C 0.14941(18) 0.36357(17) 0.38376(16) 0.0121(4) Uani 1 1 d . . . . .
C26 C 0.0238(2) 0.06958(19) 0.15765(19) 0.0238(5) Uani 1 1 d . . . . .
H26A H 0.077386 0.045162 0.103968 0.029 Uiso 1 1 calc GR . . . .
H26B H -0.066208 0.059424 0.123207 0.029 Uiso 1 1 calc GR . . . .
H26C H 0.036797 0.022636 0.221071 0.029 Uiso 1 1 calc GR . . . .
C6 C 0.39067(19) 0.33200(17) 0.05515(16) 0.0136(4) Uani 1 1 d . . . . .
C25 C -0.0146(2) 0.2864(2) 0.04393(17) 0.0223(5) Uani 1 1 d . . . . .
H25A H -0.107306 0.268890 0.036811 0.033 Uiso 1 1 calc GR . . . .
H25B H 0.018819 0.236167 -0.009695 0.033 Uiso 1 1 calc GR . . . .
H25C H 0.004060 0.367288 0.029963 0.033 Uiso 1 1 calc GR . . . .
C22 C 0.2244(2) 0.05706(18) 0.61053(17) 0.0156(4) Uani 1 1 d . . . . .
H22 H 0.171345 -0.003224 0.632942 0.019 Uiso 1 1 calc R . . . .
C13 C 0.1551(2) 0.53516(18) 0.48565(17) 0.0170(4) Uani 1 1 d . . . . .
H13 H 0.146700 0.614310 0.503976 0.020 Uiso 1 1 calc R . . . .
C16 C 0.2505(2) 0.24528(17) 0.53827(16) 0.0141(4) Uani 1 1 d . . . . .
C14 C 0.1997(2) 0.45569(18) 0.55727(17) 0.0177(4) Uani 1 1 d . . . . .
H14 H 0.227162 0.469514 0.634414 0.021 Uiso 1 1 calc R . . . .
C20 C 0.3574(2) 0.04419(19) 0.61624(17) 0.0171(4) Uani 1 1 d . . . . .
C11 C 0.2626(2) 0.59446(19) 0.15250(18) 0.0182(4) Uani 1 1 d . . . . .
H11 H 0.259248 0.675553 0.163085 0.022 Uiso 1 1 calc R . . . .
C23 C 0.1687(2) 0.15696(18) 0.57245(16) 0.0145(4) Uani 1 1 d . . . . .
C10 C 0.3450(2) 0.53891(19) 0.09639(18) 0.0198(4) Uani 1 1 d . . . . .
H10 H 0.409214 0.574118 0.060693 0.024 Uiso 1 1 calc R . . . .
C7 C 0.5101(2) 0.31043(17) 0.11926(16) 0.0143(4) Uani 1 1 d . . . . .
C24 C 0.0261(2) 0.16930(19) 0.57415(18) 0.0184(4) Uani 1 1 d . . . . .
H24A H -0.013424 0.098193 0.597447 0.028 Uiso 1 1 calc GR . . . .
H24B H -0.016085 0.183169 0.500159 0.028 Uiso 1 1 calc GR . . . .
H24C H 0.016988 0.234404 0.625937 0.028 Uiso 1 1 calc GR . . . .
C4 C 0.3505(2) 0.27992(19) -0.05326(17) 0.0178(4) Uani 1 1 d . . . . .
C17 C 0.3852(2) 0.23915(18) 0.54857(16) 0.0155(4) Uani 1 1 d . . . . .
C19 C 0.4363(2) 0.13691(19) 0.58654(17) 0.0172(4) Uani 1 1 d . . . . .
H19 H 0.525516 0.130517 0.592163 0.021 Uiso 1 1 calc R . . . .
C9 C 0.5848(2) 0.22961(18) 0.07373(17) 0.0161(4) Uani 1 1 d . . . . .
H9 H 0.663159 0.213252 0.115833 0.019 Uiso 1 1 calc R . . . .
B1 B 0.0731(2) 0.5157(2) 0.26205(19) 0.0150(4) Uani 1 1 d . . . . .
H1A H -0.002424 0.463938 0.226814 0.018 Uiso 1 1 calc R . . . .
H1B H 0.047514 0.595557 0.267887 0.018 Uiso 1 1 calc R . . . .
C18 C 0.4749(2) 0.3399(2) 0.52217(19) 0.0214(4) Uani 1 1 d . . . . .
H18A H 0.430681 0.380166 0.461964 0.032 Uiso 1 1 calc GR . . . .
H18B H 0.551464 0.309780 0.499981 0.032 Uiso 1 1 calc GR . . . .
H18C H 0.499711 0.393760 0.587750 0.032 Uiso 1 1 calc GR . . . .
C2 C 0.5459(2) 0.17273(18) -0.03250(18) 0.0180(4) Uani 1 1 d . . . . .
C8 C 0.5602(2) 0.3773(2) 0.23096(18) 0.0210(4) Uani 1 1 d . . . . .
H8A H 0.590055 0.456516 0.219091 0.032 Uiso 1 1 calc GR . . . .
H8B H 0.631172 0.339228 0.269793 0.032 Uiso 1 1 calc GR . . . .
H8C H 0.491323 0.378934 0.275306 0.032 Uiso 1 1 calc GR . . . .
C3 C 0.4290(2) 0.1996(2) -0.09513(18) 0.0205(4) Uani 1 1 d . . . . .
H3 H 0.402606 0.162782 -0.166959 0.025 Uiso 1 1 calc R . . . .
C21 C 0.4132(2) -0.06658(19) 0.65664(19) 0.0220(4) Uani 1 1 d . . . . .
H21A H 0.406471 -0.071530 0.734676 0.033 Uiso 1 1 calc GR . . . .
H21B H 0.503267 -0.064706 0.647531 0.033 Uiso 1 1 calc GR . . . .
H21C H 0.365470 -0.134025 0.613435 0.033 Uiso 1 1 calc GR . . . .
C1 C 0.6284(2) 0.0853(2) -0.0799(2) 0.0274(5) Uani 1 1 d . . . . .
H1C H 0.718289 0.104402 -0.047303 0.041 Uiso 1 1 calc GR . . . .
H1D H 0.618832 0.088456 -0.160053 0.041 Uiso 1 1 calc GR . . . .
H1E H 0.600733 0.007377 -0.062524 0.041 Uiso 1 1 calc GR . . . .
C5 C 0.2303(2) 0.3107(3) -0.12867(19) 0.0300(5) Uani 1 1 d . . . . .
H5A H 0.164306 0.245877 -0.137000 0.045 Uiso 1 1 calc GR . . . .
H5B H 0.251639 0.326572 -0.201131 0.045 Uiso 1 1 calc GR . . . .
H5C H 0.198251 0.379336 -0.095906 0.045 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Ta1 Cl1 2.3928(5) . ?
Ta1 C12 2.2931(19) . ?
Ta1 C27 2.178(2) . ?
Ta1 C15 2.305(2) . ?
Ta1 C26 2.197(2) . ?
Ta1 C25 2.188(2) . ?
N4 C15 1.365(2) . ?
N4 C16 1.448(2) . ?
N4 C14 1.392(3) . ?
N2 C12 1.345(3) . ?
N2 C11 1.378(3) . ?
N2 B1 1.543(3) . ?
N3 C15 1.339(2) . ?
N3 C13 1.373(3) . ?
N3 B1 1.552(3) . ?
N1 C12 1.365(3) . ?
N1 C6 1.445(3) . ?
N1 C10 1.389(3) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C6 C7 1.406(3) . ?
C6 C4 1.390(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C22 H22 0.9300 . ?
C22 C20 1.395(3) . ?
C22 C23 1.389(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.350(3) . ?
C16 C23 1.394(3) . ?
C16 C17 1.396(3) . ?
C14 H14 0.9300 . ?
C20 C19 1.390(3) . ?
C20 C21 1.508(3) . ?
C11 H11 0.9300 . ?
C11 C10 1.344(3) . ?
C23 C24 1.506(3) . ?
C10 H10 0.9300 . ?
C7 C9 1.391(3) . ?
C7 C8 1.504(3) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C4 C3 1.396(3) . ?
C4 C5 1.507(3) . ?
C17 C19 1.393(3) . ?
C17 C18 1.507(3) . ?
C19 H19 0.9300 . ?
C9 H9 0.9300 . ?
C9 C2 1.386(3) . ?
B1 H1A 0.9700 . ?
B1 H1B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C2 C3 1.395(3) . ?
C2 C1 1.507(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C3 H3 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C1 H1C 0.9600 . ?
C1 H1D 0.9600 . ?
C1 H1E 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?

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
C12 Ta1 Cl1 140.15(5) . . ?
C12 Ta1 C15 78.92(7) . . ?
C27 Ta1 Cl1 129.57(6) . . ?
C27 Ta1 C12 80.23(7) . . ?
C27 Ta1 C15 82.70(7) . . ?
C27 Ta1 C26 77.76(8) . . ?
C27 Ta1 C25 124.74(8) . . ?
C15 Ta1 Cl1 79.83(5) . . ?
C26 Ta1 Cl1 83.24(6) . . ?
C26 Ta1 C12 134.00(8) . . ?
C26 Ta1 C15 136.32(8) . . ?
C25 Ta1 Cl1 98.51(6) . . ?
C25 Ta1 C12 76.51(8) . . ?
C25 Ta1 C15 138.36(8) . . ?
C25 Ta1 C26 83.76(9) . . ?
C15 N4 C16 126.83(16) . . ?
C15 N4 C14 109.32(16) . . ?
C14 N4 C16 123.46(16) . . ?
C12 N2 C11 110.69(17) . . ?
C12 N2 B1 116.83(16) . . ?
C11 N2 B1 132.47(18) . . ?
C15 N3 C13 111.10(16) . . ?
C15 N3 B1 115.21(16) . . ?
C13 N3 B1 133.66(17) . . ?
C12 N1 C6 128.22(16) . . ?
C12 N1 C10 109.75(17) . . ?
C10 N1 C6 121.93(16) . . ?
N2 C12 Ta1 111.58(13) . . ?
N2 C12 N1 105.43(17) . . ?
N1 C12 Ta1 142.75(15) . . ?
Ta1 C27 H27A 109.5 . . ?
Ta1 C27 H27B 109.5 . . ?
Ta1 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N4 C15 Ta1 141.10(14) . . ?
N3 C15 Ta1 112.59(13) . . ?
N3 C15 N4 105.72(17) . . ?
Ta1 C26 H26A 109.5 . . ?
Ta1 C26 H26B 109.5 . . ?
Ta1 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C7 C6 N1 117.50(18) . . ?
C4 C6 N1 120.64(18) . . ?
C4 C6 C7 121.63(19) . . ?
Ta1 C25 H25A 109.5 . . ?
Ta1 C25 H25B 109.5 . . ?
Ta1 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C20 C22 H22 118.9 . . ?
C23 C22 H22 118.9 . . ?
C23 C22 C20 122.17(19) . . ?
N3 C13 H13 126.5 . . ?
C14 C13 N3 106.94(18) . . ?
C14 C13 H13 126.5 . . ?
C23 C16 N4 119.86(18) . . ?
C23 C16 C17 122.10(18) . . ?
C17 C16 N4 118.01(18) . . ?
N4 C14 H14 126.5 . . ?
C13 C14 N4 106.92(18) . . ?
C13 C14 H14 126.5 . . ?
C22 C20 C21 120.31(19) . . ?
C19 C20 C22 118.23(19) . . ?
C19 C20 C21 121.4(2) . . ?
N2 C11 H11 126.3 . . ?
C10 C11 N2 107.31(19) . . ?
C10 C11 H11 126.3 . . ?
C22 C23 C16 117.63(19) . . ?
C22 C23 C24 119.96(18) . . ?
C16 C23 C24 122.35(18) . . ?
N1 C10 H10 126.6 . . ?
C11 C10 N1 106.83(18) . . ?
C11 C10 H10 126.6 . . ?
C6 C7 C8 121.39(19) . . ?
C9 C7 C6 118.08(19) . . ?
C9 C7 C8 120.43(19) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C6 C4 C3 117.98(19) . . ?
C6 C4 C5 123.0(2) . . ?
C3 C4 C5 119.0(2) . . ?
C16 C17 C18 122.00(18) . . ?
C19 C17 C16 117.97(18) . . ?
C19 C17 C18 120.02(19) . . ?
C20 C19 C17 121.7(2) . . ?
C20 C19 H19 119.1 . . ?
C17 C19 H19 119.1 . . ?
C7 C9 H9 119.0 . . ?
C2 C9 C7 122.0(2) . . ?
C2 C9 H9 119.0 . . ?
N2 B1 N3 107.61(16) . . ?
N2 B1 H1A 110.2 . . ?
N2 B1 H1B 110.2 . . ?
N3 B1 H1A 110.2 . . ?
N3 B1 H1B 110.2 . . ?
H1A B1 H1B 108.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C9 C2 C3 118.3(2) . . ?
C9 C2 C1 121.0(2) . . ?
C3 C2 C1 120.8(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C3 H3 119.0 . . ?
C2 C3 C4 122.0(2) . . ?
C2 C3 H3 119.0 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C2 C1 H1D 109.5 . . ?
C2 C1 H1E 109.5 . . ?
H1C C1 H1D 109.5 . . ?
H1C C1 H1E 109.5 . . ?
H1D C1 H1E 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
# start Validation Reply Form
_vrf_PLAT910_jif002              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note  
RESPONSE: A suboptimal correction applied to the beamstop led to the exclusion 
of these 12 reflections.
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
