# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1980990'
loop_
_audit_author_name
_audit_author_address
'Erwann Jeanneau'
;Universite de Lyon
France
;
_audit_update_record             
;
2020-01-30 deposited with the CCDC.	2020-02-19 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   10.0011(7)
_cell_length_b                   15.5230(10)
_cell_length_c                   26.6754(19)
_cell_angle_alpha                90
_cell_angle_beta                 94.253(6)
_cell_angle_gamma                90
_cell_volume                     4129.9(5)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1 '
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Rh -1.1178 0.9187 19.2957 0.7515 14.3501 8.2176 4.7343 25.8749 1.2892 98.6062
5.3280 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ta -0.7052 6.5227 29.2024 1.7733 15.2293 9.3705 14.5135 0.2960 4.7649 63.3644
9.2435 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C42 H52.50 Cl3.50 N7 O0.50 Rh3.50 Ta1.75 
# Dc =      2.35 Fooo =   2809.00 Mu =     62.58 M =   1464.33
# Found Formula = C39 H65 Cl1 N2 O1 Rh1 Ta1 
# Dc =      1.44 FOOO =   1824.00 Mu =     31.41 M =    897.26

_chemical_formula_sum            'C39 H65 Cl1 N2 O Rh Ta'
_chemical_formula_moiety         'C39 H65 Cl1 N2 O Rh Ta'
_chemical_compound_source        ?
_chemical_formula_weight         897.26


_cell_measurement_temperature    150.01(10)
_cell_measurement_reflns_used    11274
_cell_measurement_theta_min      3.3150
_cell_measurement_theta_max      29.3570

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.197
_exptl_crystal_size_mid          0.233
_exptl_crystal_size_max          0.356

_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1824
_exptl_absorpt_coefficient_mu    3.141

# Sheldrick geometric approximatio 0.48 0.54 
# Sheldrick geometric approximatio 0.48 0.54 
_exptl_absorpt_correction_T_min  0.370
_exptl_absorpt_correction_T_max  0.600
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.912
_oxdiff_exptl_absorpt_empirical_full_max 1.099
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measurement_method       ω

#If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_reflns_number            56886
_reflns_number_total             10862
_diffrn_reflns_av_R_equivalents  0.097
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 10862 
# Theoretical number of reflections is about 23667 


_diffrn_reflns_theta_min         2.734
_diffrn_reflns_theta_max         29.760
_diffrn_measured_fraction_theta_max 0.891

_diffrn_reflns_theta_full        26.690
_diffrn_measured_fraction_theta_full 0.999


_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       35
_reflns_limit_h_min              -13
_reflns_limit_h_max              13
_reflns_limit_k_min              -21
_reflns_limit_k_max              21
_reflns_limit_l_min              -36
_reflns_limit_l_max              35

_oxford_diffrn_Wilson_B_factor   3.02
_oxford_diffrn_Wilson_scale      0.62

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -2.74
_refine_diff_density_max         1.97


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_restraints     14
_refine_ls_number_parameters     407
_refine_ls_number_reflns         11821
_oxford_refine_ls_R_factor_ref   0.0862
_refine_ls_wR_factor_ref         0.1813
_refine_ls_goodness_of_fit_ref   1.0076
_refine_ls_shift/su_max          0.0007544
_refine_ls_shift/su_mean         0.0000350


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        11821
_refine_ls_R_factor_all          0.0862
_refine_ls_wR_factor_all         0.1813

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                10014
_refine_ls_R_factor_gt           0.0702
_refine_ls_wR_factor_gt          0.1709


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.01P)² +*****P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Ta1 Ta 0.25148(5) 0.52144(3) 0.658096(18) 0.0213 1.0000 Uani . . . . . .
O2 O 0.2853(7) 0.5730(5) 0.5983(3) 0.0182 1.0000 Uani . . . . . .
C3 C 0.2584(11) 0.6041(7) 0.5473(4) 0.0232 1.0000 Uani . . . . . .
C4 C 0.3801(11) 0.5835(7) 0.5178(4) 0.0217 1.0000 Uani . . . . . .
N5 N 0.5046(8) 0.6250(5) 0.5383(3) 0.0160 1.0000 Uani . . . . . .
C6 C 0.5638(11) 0.6988(7) 0.5219(4) 0.0215 1.0000 Uani . . . . . .
Rh7 Rh 0.52032(8) 0.75626(5) 0.45390(3) 0.0177 1.0000 Uani . . . . . .
Cl8 Cl 0.5682(3) 0.62076(17) 0.41676(10) 0.0251 1.0000 Uani . . . . . .
C9 C 0.4076(10) 0.8556(7) 0.4822(4) 0.0209 1.0000 Uani . . . . . .
C10 C 0.5396(11) 0.8848(7) 0.4797(5) 0.0232 1.0000 Uani . . . . . .
C11 C 0.5834(14) 0.9456(8) 0.4397(5) 0.0317 1.0000 Uani . . . . . .
C12 C 0.6307(13) 0.8997(8) 0.3944(4) 0.0293 1.0000 Uani . . . . . .
C13 C 0.5601(13) 0.8159(7) 0.3824(5) 0.0306 1.0000 Uani . . . . . .
C14 C 0.4248(12) 0.8033(8) 0.3820(4) 0.0239 1.0000 Uani . . . . . .
C15 C 0.3245(12) 0.8745(8) 0.3902(5) 0.0320 1.0000 Uani . . . . . .
C16 C 0.2907(14) 0.8776(8) 0.4458(5) 0.0356 1.0000 Uani . . . . . .
H162 H 0.2599 0.9350 0.4533 0.0430 1.0000 Uiso R . . . . .
H161 H 0.2198 0.8363 0.4503 0.0430 1.0000 Uiso R . . . . .
H152 H 0.3631 0.9291 0.3812 0.0380 1.0000 Uiso R . . . . .
H151 H 0.2431 0.8640 0.3689 0.0380 1.0000 Uiso R . . . . .
H141 H 0.3896 0.7571 0.3596 0.0289 1.0000 Uiso R . . . . .
H131 H 0.6065 0.7779 0.3600 0.0369 1.0000 Uiso R . . . . .
H122 H 0.7258 0.8882 0.4010 0.0350 1.0000 Uiso R . . . . .
H121 H 0.6162 0.9373 0.3655 0.0350 1.0000 Uiso R . . . . .
H112 H 0.6563 0.9807 0.4544 0.0381 1.0000 Uiso R . . . . .
H111 H 0.5083 0.9824 0.4287 0.0381 1.0000 Uiso R . . . . .
H101 H 0.5914 0.8900 0.5121 0.0281 1.0000 Uiso R . . . . .
H91 H 0.3826 0.8444 0.5163 0.0250 1.0000 Uiso R . . . . .
N17 N 0.6708(10) 0.7092(7) 0.5562(4) 0.0275 1.0000 Uani . . . . . .
C18 C 0.6824(12) 0.6427(7) 0.5903(4) 0.0245 1.0000 Uani . . . . . .
C19 C 0.5780(11) 0.5903(7) 0.5814(5) 0.0251 1.0000 Uani . . . . . .
H191 H 0.5575 0.5412 0.5993 0.0300 1.0000 Uiso R . . . . .
H181 H 0.7510 0.6358 0.6153 0.0290 1.0000 Uiso R . . . . .
C20 C 0.7647(10) 0.7802(6) 0.5577(4) 0.0185 1.0000 Uani . . . . . .
C21 C 0.8635(10) 0.7857(7) 0.5245(5) 0.0253 1.0000 Uani . . . . . .
C22 C 0.9549(11) 0.8515(8) 0.5283(5) 0.0261 1.0000 Uani . U . . . .
C23 C 0.9486(11) 0.9133(7) 0.5661(4) 0.0242 1.0000 Uani . U . . . .
C24 C 0.8477(12) 0.9085(8) 0.5992(4) 0.0250 1.0000 Uani . U . . . .
C25 C 0.7541(11) 0.8415(7) 0.5957(4) 0.0215 1.0000 Uani . . . . . .
C26 C 0.6434(14) 0.8381(8) 0.6311(5) 0.0349 1.0000 Uani . . . . . .
H261 H 0.6421 0.8908 0.6500 0.0519 1.0000 Uiso R . . . . .
H263 H 0.6577 0.7906 0.6539 0.0520 1.0000 Uiso R . . . . .
H262 H 0.5589 0.8307 0.6123 0.0521 1.0000 Uiso R . . . . .
H241 H 0.8422 0.9504 0.6239 0.0300 1.0000 Uiso R . . . . .
C27 C 1.0528(12) 0.9832(9) 0.5724(5) 0.0351 1.0000 Uani . . . . . .
H271 H 1.0120 1.0370 0.5804 0.0529 1.0000 Uiso R . . . . .
H272 H 1.1183 0.9681 0.5992 0.0530 1.0000 Uiso R . . . . .
H273 H 1.0971 0.9896 0.5420 0.0530 1.0000 Uiso R . . . . .
H221 H 1.0213 0.8550 0.5059 0.0311 1.0000 Uiso R . . . . .
C28 C 0.8738(11) 0.7188(8) 0.4827(5) 0.0306 1.0000 Uani . . . . . .
H282 H 0.9623 0.7200 0.4711 0.0460 1.0000 Uiso R . . . . .
H281 H 0.8567 0.6621 0.4954 0.0460 1.0000 Uiso R . . . . .
H283 H 0.8095 0.7315 0.4553 0.0460 1.0000 Uiso R . . . . .
H41 H 0.3932 0.5215 0.5178 0.0258 1.0000 Uiso R . . . . .
H42 H 0.3605 0.6037 0.4836 0.0259 1.0000 Uiso R . . . . .
C29 C 0.1405(13) 0.5541(9) 0.5235(5) 0.0346 1.0000 Uani . . . . . .
H291 H 0.1213 0.5730 0.4895 0.0521 1.0000 Uiso R . . . . .
H293 H 0.0635 0.5637 0.5424 0.0520 1.0000 Uiso R . . . . .
H292 H 0.1617 0.4935 0.5238 0.0520 1.0000 Uiso R . . . . .
C30 C 0.2292(13) 0.6991(7) 0.5505(4) 0.0299 1.0000 Uani . . . . . .
H302 H 0.2216 0.7230 0.5173 0.0450 1.0000 Uiso R . . . . .
H301 H 0.3004 0.7273 0.5702 0.0450 1.0000 Uiso R . . . . .
H303 H 0.1463 0.7072 0.5658 0.0450 1.0000 Uiso R . . . . .
C31 C 0.4313(12) 0.4875(7) 0.7033(4) 0.0268 1.0000 Uani . . . . . .
C32 C 0.5128(12) 0.5383(9) 0.7447(5) 0.0321 1.0000 Uani . . . . . .
C33 C 0.6473(13) 0.4918(10) 0.7593(5) 0.0429 1.0000 Uani . . . . . .
H331 H 0.6955 0.5223 0.7865 0.0640 1.0000 Uiso R . . . . .
H333 H 0.6297 0.4338 0.7697 0.0639 1.0000 Uiso R . . . . .
H332 H 0.7004 0.4904 0.7306 0.0641 1.0000 Uiso R . . . . .
C34 C 0.5425(13) 0.6298(8) 0.7265(5) 0.0350 1.0000 Uani . . . . . .
H342 H 0.5968 0.6599 0.7523 0.0520 1.0000 Uiso R . . . . .
H341 H 0.4592 0.6604 0.7196 0.0520 1.0000 Uiso R . . . . .
H343 H 0.5894 0.6263 0.6964 0.0521 1.0000 Uiso R . . . . .
C35 C 0.4360(14) 0.5431(9) 0.7923(5) 0.0366 1.0000 Uani . . . . . .
H351 H 0.4863 0.5776 0.8170 0.0549 1.0000 Uiso R . . . . .
H353 H 0.4239 0.4859 0.8052 0.0550 1.0000 Uiso R . . . . .
H352 H 0.3498 0.5693 0.7841 0.0549 1.0000 Uiso R . . . . .
H312 H 0.4066 0.4346 0.7199 0.0321 1.0000 Uiso R . . . . .
H311 H 0.4955 0.4744 0.6788 0.0321 1.0000 Uiso R . . . . .
C36 C 0.1313(11) 0.4078(8) 0.6492(5) 0.0307 1.0000 Uani . . . . . .
C37 C -0.0105(12) 0.3836(8) 0.6668(5) 0.0296 1.0000 Uani . . . . . .
C38 C -0.1169(15) 0.4453(11) 0.6422(6) 0.0544 1.0000 Uani . . . . . .
H382 H -0.2019 0.4344 0.6552 0.0820 1.0000 Uiso R . . . . .
H381 H -0.0910 0.5039 0.6493 0.0819 1.0000 Uiso R . . . . .
H383 H -0.1243 0.4363 0.6065 0.0820 1.0000 Uiso R . . . . .
C39 C -0.0476(15) 0.2907(10) 0.6513(6) 0.0533 1.0000 Uani . . . . . .
H391 H -0.1342 0.2763 0.6623 0.0799 1.0000 Uiso R . . . . .
H393 H 0.0186 0.2518 0.6663 0.0800 1.0000 Uiso R . . . . .
H392 H -0.0500 0.2857 0.6153 0.0800 1.0000 Uiso R . . . . .
C40 C -0.0135(14) 0.3894(9) 0.7227(5) 0.0371 1.0000 Uani . . . . . .
H402 H -0.0984 0.3689 0.7326 0.0561 1.0000 Uiso R . . . . .
H401 H -0.0013 0.4485 0.7329 0.0560 1.0000 Uiso R . . . . .
H403 H 0.0576 0.3550 0.7384 0.0561 1.0000 Uiso R . . . . .
H361 H 0.1892 0.3634 0.6640 0.0370 1.0000 Uiso R . . . . .
H362 H 0.1209 0.3997 0.6131 0.0371 1.0000 Uiso R . . . . .
C41 C 0.1558(12) 0.6006(8) 0.6964(5) 0.0293 1.0000 Uani . . . . . .
C42 C 0.0847(13) 0.6791(9) 0.7141(5) 0.0356 1.0000 Uani . . . . . .
C43 C 0.1689(14) 0.7255(10) 0.7547(6) 0.0471 1.0000 Uani . . . . . .
H431 H 0.1232 0.7765 0.7647 0.0700 1.0000 Uiso R . . . . .
H433 H 0.1853 0.6884 0.7834 0.0700 1.0000 Uiso R . . . . .
H432 H 0.2534 0.7415 0.7422 0.0700 1.0000 Uiso R . . . . .
C44 C -0.0516(16) 0.6544(13) 0.7363(7) 0.0667 1.0000 Uani . . . . . .
H442 H -0.0984 0.7062 0.7445 0.1009 1.0000 Uiso R . . . . .
H441 H -0.0339 0.6202 0.7662 0.1010 1.0000 Uiso R . . . . .
H443 H -0.1059 0.6219 0.7116 0.1010 1.0000 Uiso R . . . . .
C45 C 0.046(2) 0.7365(13) 0.6694(7) 0.0747 1.0000 Uani . . . . . .
H452 H -0.0038 0.7852 0.6801 0.1121 1.0000 Uiso R . . . . .
H453 H 0.1263 0.7561 0.6549 0.1120 1.0000 Uiso R . . . . .
H451 H -0.0079 0.7044 0.6447 0.1120 1.0000 Uiso R . . . . .
H411 H 0.1459 0.5653 0.7241 0.0351 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          1.209(4)

loop_
_oxford_twin_element_scale_factors
0.8246(10)
0.1754(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ta1 . O2 . 1.837(7) yes
Ta1 . C31 . 2.155(11) yes
Ta1 . C36 . 2.138(11) yes
Ta1 . C41 . 1.902(11) yes
Ta1 . H411 . 2.226 no
O2 . C3 . 1.452(13) yes
C3 . C4 . 1.530(15) yes
C3 . C29 . 1.511(16) yes
C3 . C30 . 1.507(15) yes
C4 . N5 . 1.471(13) yes
C4 . H41 . 0.971 no
C4 . H42 . 0.972 no
N5 . C6 . 1.376(12) yes
N5 . C19 . 1.422(14) yes
C6 . Rh7 . 2.039(11) yes
C6 . N17 . 1.365(15) yes
Rh7 . Cl8 . 2.389(3) yes
Rh7 . C9 . 2.084(10) yes
Rh7 . C10 . 2.114(11) yes
Rh7 . C13 . 2.184(13) yes
Rh7 . C14 . 2.203(11) yes
C9 . C10 . 1.401(14) yes
C9 . C16 . 1.503(17) yes
C9 . H91 . 0.979 no
C10 . C11 . 1.514(15) yes
C10 . H101 . 0.978 no
C11 . C12 . 1.509(16) yes
C11 . H112 . 0.969 no
C11 . H111 . 0.971 no
C12 . C13 . 1.503(16) yes
C12 . H122 . 0.971 no
C12 . H121 . 0.970 no
C13 . C14 . 1.367(17) yes
C13 . H131 . 0.980 no
C14 . C15 . 1.519(17) yes
C14 . H141 . 0.982 no
C15 . C16 . 1.545(17) yes
C15 . H152 . 0.969 no
C15 . H151 . 0.971 no
C16 . H162 . 0.968 no
C16 . H161 . 0.970 no
N17 . C18 . 1.374(13) yes
N17 . C20 . 1.447(13) yes
C18 . C19 . 1.331(15) yes
C18 . H181 . 0.927 no
C19 . H191 . 0.930 no
C20 . C21 . 1.377(15) yes
C20 . C25 . 1.401(15) yes
C21 . C22 . 1.370(15) yes
C21 . C28 . 1.531(17) yes
C22 . C23 . 1.397(17) yes
C22 . H221 . 0.929 no
C23 . C24 . 1.390(15) yes
C23 . C27 . 1.505(15) yes
C24 . C25 . 1.398(15) yes
C24 . H241 . 0.931 no
C25 . C26 . 1.509(15) yes
C26 . H261 . 0.962 no
C26 . H263 . 0.960 no
C26 . H262 . 0.957 no
C27 . H271 . 0.960 no
C27 . H272 . 0.961 no
C27 . H273 . 0.960 no
C28 . H282 . 0.960 no
C28 . H281 . 0.962 no
C28 . H283 . 0.958 no
C29 . H291 . 0.959 no
C29 . H293 . 0.962 no
C29 . H292 . 0.964 no
C30 . H302 . 0.957 no
C30 . H301 . 0.961 no
C30 . H303 . 0.960 no
C31 . C32 . 1.541(17) yes
C31 . H312 . 0.974 no
C31 . H311 . 0.971 no
C32 . C33 . 1.550(17) yes
C32 . C34 . 1.538(18) yes
C32 . C35 . 1.533(16) yes
C33 . H331 . 0.964 no
C33 . H333 . 0.963 no
C33 . H332 . 0.963 no
C34 . H342 . 0.964 no
C34 . H341 . 0.965 no
C34 . H343 . 0.961 no
C35 . H351 . 0.963 no
C35 . H353 . 0.962 no
C35 . H352 . 0.963 no
C36 . C37 . 1.571(14) yes
C36 . H361 . 0.966 no
C36 . H362 . 0.968 no
C37 . C38 . 1.540(18) yes
C37 . C39 . 1.538(18) yes
C37 . C40 . 1.498(17) yes
C38 . H382 . 0.957 no
C38 . H381 . 0.962 no
C38 . H383 . 0.958 no
C39 . H391 . 0.962 no
C39 . H393 . 0.962 no
C39 . H392 . 0.961 no
C40 . H402 . 0.962 no
C40 . H401 . 0.962 no
C40 . H403 . 0.961 no
C41 . C42 . 1.503(16) yes
C41 . H411 . 0.931 no
C42 . C43 . 1.505(17) yes
C42 . C44 . 1.57(2) yes
C42 . C45 . 1.52(2) yes
C43 . H431 . 0.962 no
C43 . H433 . 0.963 no
C43 . H432 . 0.963 no
C44 . H442 . 0.964 no
C44 . H441 . 0.963 no
C44 . H443 . 0.965 no
C45 . H452 . 0.963 no
C45 . H453 . 0.962 no
C45 . H451 . 0.962 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 . Ta1 . C31 . 113.1(4) yes
O2 . Ta1 . C36 . 113.7(4) yes
C31 . Ta1 . C36 . 107.4(5) yes
O2 . Ta1 . C41 . 108.5(4) yes
C31 . Ta1 . C41 . 106.8(5) yes
C36 . Ta1 . C41 . 107.0(5) yes
O2 . Ta1 . H411 . 133.0 no
C31 . Ta1 . H411 . 93.3 no
C36 . Ta1 . H411 . 92.5 no
C41 . Ta1 . H411 . 24.5 no
Ta1 . O2 . C3 . 157.8(7) yes
O2 . C3 . C4 . 108.3(9) yes
O2 . C3 . C29 . 107.9(9) yes
C4 . C3 . C29 . 107.6(10) yes
O2 . C3 . C30 . 107.2(9) yes
C4 . C3 . C30 . 113.5(9) yes
C29 . C3 . C30 . 112.2(10) yes
C3 . C4 . N5 . 113.6(8) yes
C3 . C4 . H41 . 108.7 no
N5 . C4 . H41 . 108.9 no
C3 . C4 . H42 . 107.6 no
N5 . C4 . H42 . 108.3 no
H41 . C4 . H42 . 109.7 no
C4 . N5 . C6 . 128.2(9) yes
C4 . N5 . C19 . 120.4(9) yes
C6 . N5 . C19 . 111.4(9) yes
N5 . C6 . Rh7 . 125.4(8) yes
N5 . C6 . N17 . 102.6(9) yes
Rh7 . C6 . N17 . 130.6(8) yes
C6 . Rh7 . Cl8 . 87.0(3) yes
C6 . Rh7 . C9 . 95.0(4) yes
Cl8 . Rh7 . C9 . 158.8(3) yes
C6 . Rh7 . C10 . 96.6(4) yes
Cl8 . Rh7 . C10 . 161.7(3) yes
C9 . Rh7 . C10 . 39.0(4) yes
C6 . Rh7 . C13 . 157.2(5) yes
Cl8 . Rh7 . C13 . 87.5(3) yes
C9 . Rh7 . C13 . 98.1(4) yes
C10 . Rh7 . C13 . 82.3(4) yes
C6 . Rh7 . C14 . 165.8(4) yes
Cl8 . Rh7 . C14 . 91.0(3) yes
C9 . Rh7 . C14 . 81.9(4) yes
C10 . Rh7 . C14 . 89.7(4) yes
C13 . Rh7 . C14 . 36.3(4) yes
Rh7 . C9 . C10 . 71.7(6) yes
Rh7 . C9 . C16 . 110.5(8) yes
C10 . C9 . C16 . 125.9(10) yes
Rh7 . C9 . H91 . 112.8 no
C10 . C9 . H91 . 114.1 no
C16 . C9 . H91 . 113.7 no
C9 . C10 . Rh7 . 69.4(6) yes
C9 . C10 . C11 . 123.8(11) yes
Rh7 . C10 . C11 . 112.5(8) yes
C9 . C10 . H101 . 115.1 no
Rh7 . C10 . H101 . 113.4 no
C11 . C10 . H101 . 114.2 no
C10 . C11 . C12 . 113.2(10) yes
C10 . C11 . H112 . 108.3 no
C12 . C11 . H112 . 108.5 no
C10 . C11 . H111 . 108.8 no
C12 . C11 . H111 . 108.5 no
H112 . C11 . H111 . 109.5 no
C11 . C12 . C13 . 114.2(10) yes
C11 . C12 . H122 . 107.7 no
C13 . C12 . H122 . 108.5 no
C11 . C12 . H121 . 108.3 no
C13 . C12 . H121 . 108.1 no
H122 . C12 . H121 . 110.0 no
C12 . C13 . Rh7 . 107.1(8) yes
C12 . C13 . C14 . 125.1(11) yes
Rh7 . C13 . C14 . 72.6(7) yes
C12 . C13 . H131 . 114.5 no
Rh7 . C13 . H131 . 113.7 no
C14 . C13 . H131 . 114.9 no
Rh7 . C14 . C13 . 71.1(7) yes
Rh7 . C14 . C15 . 111.3(7) yes
C13 . C14 . C15 . 123.9(11) yes
Rh7 . C14 . H141 . 113.6 no
C13 . C14 . H141 . 114.8 no
C15 . C14 . H141 . 114.1 no
C14 . C15 . C16 . 110.8(10) yes
C14 . C15 . H152 . 108.8 no
C16 . C15 . H152 . 109.2 no
C14 . C15 . H151 . 109.1 no
C16 . C15 . H151 . 109.4 no
H152 . C15 . H151 . 109.5 no
C15 . C16 . C9 . 113.4(10) yes
C15 . C16 . H162 . 108.9 no
C9 . C16 . H162 . 108.7 no
C15 . C16 . H161 . 108.2 no
C9 . C16 . H161 . 108.1 no
H162 . C16 . H161 . 109.6 no
C6 . N17 . C18 . 112.3(9) yes
C6 . N17 . C20 . 125.6(9) yes
C18 . N17 . C20 . 122.1(9) yes
N17 . C18 . C19 . 108.3(10) yes
N17 . C18 . H181 . 125.7 no
C19 . C18 . H181 . 126.0 no
N5 . C19 . C18 . 105.3(9) yes
N5 . C19 . H191 . 127.2 no
C18 . C19 . H191 . 127.5 no
N17 . C20 . C21 . 121.7(10) yes
N17 . C20 . C25 . 116.9(10) yes
C21 . C20 . C25 . 121.3(10) yes
C20 . C21 . C22 . 120.3(11) yes
C20 . C21 . C28 . 121.0(10) yes
C22 . C21 . C28 . 118.7(10) yes
C21 . C22 . C23 . 120.1(11) yes
C21 . C22 . H221 . 120.0 no
C23 . C22 . H221 . 119.9 no
C22 . C23 . C24 . 119.6(10) yes
C22 . C23 . C27 . 120.5(11) yes
C24 . C23 . C27 . 119.8(11) yes
C23 . C24 . C25 . 120.8(10) yes
C23 . C24 . H241 . 119.7 no
C25 . C24 . H241 . 119.5 no
C20 . C25 . C24 . 117.9(10) yes
C20 . C25 . C26 . 121.9(10) yes
C24 . C25 . C26 . 120.2(10) yes
C25 . C26 . H261 . 109.8 no
C25 . C26 . H263 . 109.9 no
H261 . C26 . H263 . 109.2 no
C25 . C26 . H262 . 109.6 no
H261 . C26 . H262 . 109.4 no
H263 . C26 . H262 . 108.9 no
C23 . C27 . H271 . 110.5 no
C23 . C27 . H272 . 109.6 no
H271 . C27 . H272 . 109.0 no
C23 . C27 . H273 . 109.9 no
H271 . C27 . H273 . 109.1 no
H272 . C27 . H273 . 108.8 no
C21 . C28 . H282 . 109.6 no
C21 . C28 . H281 . 110.0 no
H282 . C28 . H281 . 108.8 no
C21 . C28 . H283 . 109.8 no
H282 . C28 . H283 . 109.4 no
H281 . C28 . H283 . 109.2 no
C3 . C29 . H291 . 109.5 no
C3 . C29 . H293 . 109.3 no
H291 . C29 . H293 . 109.7 no
C3 . C29 . H292 . 109.4 no
H291 . C29 . H292 . 109.6 no
H293 . C29 . H292 . 109.3 no
C3 . C30 . H302 . 109.3 no
C3 . C30 . H301 . 109.8 no
H302 . C30 . H301 . 109.6 no
C3 . C30 . H303 . 109.3 no
H302 . C30 . H303 . 109.3 no
H301 . C30 . H303 . 109.5 no
Ta1 . C31 . C32 . 130.7(8) yes
Ta1 . C31 . H312 . 103.4 no
C32 . C31 . H312 . 104.0 no
Ta1 . C31 . H311 . 103.9 no
C32 . C31 . H311 . 104.5 no
H312 . C31 . H311 . 109.5 no
C31 . C32 . C33 . 110.2(10) yes
C31 . C32 . C34 . 110.5(10) yes
C33 . C32 . C34 . 109.0(11) yes
C31 . C32 . C35 . 110.4(10) yes
C33 . C32 . C35 . 107.1(11) yes
C34 . C32 . C35 . 109.7(11) yes
C32 . C33 . H331 . 109.6 no
C32 . C33 . H333 . 109.5 no
H331 . C33 . H333 . 109.6 no
C32 . C33 . H332 . 109.2 no
H331 . C33 . H332 . 109.5 no
H333 . C33 . H332 . 109.3 no
C32 . C34 . H342 . 109.5 no
C32 . C34 . H341 . 109.3 no
H342 . C34 . H341 . 109.4 no
C32 . C34 . H343 . 109.2 no
H342 . C34 . H343 . 109.8 no
H341 . C34 . H343 . 109.6 no
C32 . C35 . H351 . 109.1 no
C32 . C35 . H353 . 109.6 no
H351 . C35 . H353 . 109.9 no
C32 . C35 . H352 . 109.2 no
H351 . C35 . H352 . 109.4 no
H353 . C35 . H352 . 109.6 no
Ta1 . C36 . C37 . 132.5(8) yes
Ta1 . C36 . H361 . 103.2 no
C37 . C36 . H361 . 103.6 no
Ta1 . C36 . H362 . 103.6 no
C37 . C36 . H362 . 103.5 no
H361 . C36 . H362 . 109.3 no
C36 . C37 . C38 . 109.6(11) yes
C36 . C37 . C39 . 110.4(11) yes
C38 . C37 . C39 . 108.8(12) yes
C36 . C37 . C40 . 111.6(10) yes
C38 . C37 . C40 . 108.8(12) yes
C39 . C37 . C40 . 107.6(11) yes
C37 . C38 . H382 . 109.9 no
C37 . C38 . H381 . 109.6 no
H382 . C38 . H381 . 109.2 no
C37 . C38 . H383 . 109.4 no
H382 . C38 . H383 . 109.2 no
H381 . C38 . H383 . 109.5 no
C37 . C39 . H391 . 109.9 no
C37 . C39 . H393 . 109.4 no
H391 . C39 . H393 . 109.5 no
C37 . C39 . H392 . 109.4 no
H391 . C39 . H392 . 109.3 no
H393 . C39 . H392 . 109.4 no
C37 . C40 . H402 . 109.7 no
C37 . C40 . H401 . 109.1 no
H402 . C40 . H401 . 109.5 no
C37 . C40 . H403 . 109.4 no
H402 . C40 . H403 . 109.6 no
H401 . C40 . H403 . 109.5 no
Ta1 . C41 . C42 . 163.9(10) yes
Ta1 . C41 . H411 . 97.6 no
C42 . C41 . H411 . 98.5 no
C41 . C42 . C43 . 111.1(11) yes
C41 . C42 . C44 . 111.4(12) yes
C43 . C42 . C44 . 107.4(13) yes
C41 . C42 . C45 . 109.1(12) yes
C43 . C42 . C45 . 112.3(14) yes
C44 . C42 . C45 . 105.4(14) yes
C42 . C43 . H431 . 109.9 no
C42 . C43 . H433 . 109.8 no
H431 . C43 . H433 . 109.3 no
C42 . C43 . H432 . 109.4 no
H431 . C43 . H432 . 109.2 no
H433 . C43 . H432 . 109.2 no
C42 . C44 . H442 . 109.4 no
C42 . C44 . H441 . 109.6 no
H442 . C44 . H441 . 109.6 no
C42 . C44 . H443 . 109.2 no
H442 . C44 . H443 . 109.4 no
H441 . C44 . H443 . 109.6 no
C42 . C45 . H452 . 109.5 no
C42 . C45 . H453 . 109.5 no
H452 . C45 . H453 . 109.8 no
C42 . C45 . H451 . 109.4 no
H452 . C45 . H451 . 109.2 no
H453 . C45 . H451 . 109.4 no
C41 . H411 . Ta1 . 57.9 no


_chemical_properties_physical    Air-sensitive,Moisture-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_I_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1980992'
loop_
_audit_author_name
_audit_author_address
'Erwann Jeanneau'
;Universite de Lyon
France
;
_audit_update_record             
;
2020-01-30 deposited with the CCDC.	2020-02-19 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   8.6557(7)
_cell_length_b                   10.8781(7)
_cell_length_c                   15.8244(11)
_cell_angle_alpha                71.346(6)
_cell_angle_beta                 75.611(7)
_cell_angle_gamma                68.301(7)
_cell_volume                     1297.24(18)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ta -0.7052 6.5227 29.2024 1.7733 15.2293 9.3705 14.5135 0.2960 4.7649 63.3644
9.2435 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C26 H41 N2 O1 Ta1 
# Dc =      1.48 Fooo =    584.00 Mu =     42.55 M =    578.57
# Found Formula = C26 H41 N2 O1 Ta1 
# Dc =      1.48 FOOO =    584.00 Mu =     42.55 M =    578.57

_chemical_formula_sum            'C26 H41 N2 O1 Ta1'
_chemical_formula_moiety         'C26 H41 N2 O1 Ta1'
_chemical_compound_source        .
_chemical_formula_weight         578.57


_cell_measurement_temperature    150.01(10)
_cell_measurement_reflns_used    12002
_cell_measurement_theta_min      2.9210
_cell_measurement_theta_max      29.2690

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.122
_exptl_crystal_size_mid          0.297
_exptl_crystal_size_max          0.434

_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             584
_exptl_absorpt_coefficient_mu    4.255

# Sheldrick geometric approximatio 0.28 0.60 
_exptl_absorpt_correction_T_min  0.285
_exptl_absorpt_correction_T_max  0.658
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.747
_oxdiff_exptl_absorpt_empirical_full_max 1.458
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Gemini, (Oxford Diffraction, 2006)'
_computing_cell_refinement       
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_data_reduction        
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_reflns_number            30768
_reflns_number_total             6555
_diffrn_reflns_av_R_equivalents  0.068
# Number of reflections without Friedels Law is 6555 
# Number of reflections with Friedels Law is 6537 
# Theoretical number of reflections is about 7353 


_diffrn_reflns_theta_min         2.770
_diffrn_reflns_theta_max         29.682
_diffrn_measured_fraction_theta_max 0.891

_diffrn_reflns_theta_full        26.362
_diffrn_measured_fraction_theta_full 0.998


_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_reflns_limit_h_min              -11
_reflns_limit_h_max              11
_reflns_limit_k_min              -13
_reflns_limit_k_max              14
_reflns_limit_l_min              0
_reflns_limit_l_max              21

_oxford_diffrn_Wilson_B_factor   1.55
_oxford_diffrn_Wilson_scale      0.04

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -3.09
_refine_diff_density_max         3.43


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_restraints     0
_refine_ls_number_parameters     272
_refine_ls_number_reflns         6543
_oxford_refine_ls_R_factor_ref   0.0513
_refine_ls_wR_factor_ref         0.0972
_refine_ls_goodness_of_fit_ref   0.9970
_refine_ls_shift/su_max          0.0010302
_refine_ls_shift/su_mean         0.0000187


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        6543
_refine_ls_R_factor_all          0.0513
_refine_ls_wR_factor_all         0.0972

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                5736
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_gt          0.0867


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.00P)² +15.95P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Ta1 Ta 0.49823(3) 0.55625(2) 0.723348(15) 0.0184 1.0000 Uani . . . . . .
O2 O 0.6688(5) 0.6171(4) 0.6388(3) 0.0226 1.0000 Uani . . . . . .
C3 C 0.8200(7) 0.6410(6) 0.6400(4) 0.0252 1.0000 Uani . . . . . .
C4 C 0.8953(8) 0.6896(7) 0.5429(5) 0.0364 1.0000 Uani . . . . . .
H41 H 1.0005 0.7015 0.5419 0.0549 1.0000 Uiso R . . . . .
H43 H 0.8188 0.7750 0.5148 0.0549 1.0000 Uiso R . . . . .
H42 H 0.9141 0.6227 0.5109 0.0549 1.0000 Uiso R . . . . .
C5 C 0.9403(7) 0.5071(6) 0.6836(4) 0.0266 1.0000 Uani . . . . . .
N6 N 0.8748(6) 0.4470(5) 0.7758(3) 0.0266 1.0000 Uani . . . . . .
C7 C 0.7161(7) 0.4396(6) 0.8026(4) 0.0215 1.0000 Uani . . . . . .
N8 N 0.7180(6) 0.3652(5) 0.8894(3) 0.0258 1.0000 Uani . . . . . .
C9 C 0.5745(7) 0.3267(6) 0.9431(4) 0.0238 1.0000 Uani . . . . . .
C10 C 0.4159(7) 0.4250(6) 0.9334(4) 0.0231 1.0000 Uani . . . . . .
C11 C 0.3952(8) 0.5607(6) 0.8668(4) 0.0258 1.0000 Uani . . . . . .
H112 H 0.4542 0.6076 0.8833 0.0308 1.0000 Uiso R . . . . .
H111 H 0.2762 0.6119 0.8713 0.0311 1.0000 Uiso R . . . . .
C12 C 0.2777(7) 0.3870(6) 0.9852(4) 0.0245 1.0000 Uani . . . . . .
C13 C 0.2935(8) 0.2587(7) 1.0439(4) 0.0287 1.0000 Uani . . . . . .
C14 C 0.1408(9) 0.2228(8) 1.1008(4) 0.0358 1.0000 Uani . . . . . .
H141 H 0.1717 0.1553 1.1550 0.0539 1.0000 Uiso R . . . . .
H142 H 0.0574 0.3026 1.1160 0.0541 1.0000 Uiso R . . . . .
H143 H 0.0954 0.1869 1.0679 0.0540 1.0000 Uiso R . . . . .
C15 C 0.4515(8) 0.1636(7) 1.0484(4) 0.0301 1.0000 Uani . . . . . .
C16 C 0.5945(8) 0.1942(7) 0.9974(4) 0.0304 1.0000 Uani . . . . . .
C17 C 0.7613(9) 0.0806(7) 1.0015(5) 0.0398 1.0000 Uani . . . . . .
H151 H 0.4626 0.0767 1.0863 0.0361 1.0000 Uiso R . . . . .
H121 H 0.1712 0.4504 0.9801 0.0291 1.0000 Uiso R . . . . .
C18 C 0.8706(8) 0.3310(7) 0.9166(4) 0.0323 1.0000 Uani . . . . . .
C19 C 0.9716(8) 0.3807(7) 0.8448(5) 0.0352 1.0000 Uani . . . . . .
H191 H 1.0835 0.3727 0.8416 0.0419 1.0000 Uiso R . . . . .
H181 H 0.8979 0.2826 0.9738 0.0390 1.0000 Uiso R . . . . .
H52 H 1.0442 0.5214 0.6841 0.0317 1.0000 Uiso R . . . . .
H51 H 0.9634 0.4431 0.6479 0.0320 1.0000 Uiso R . . . . .
C20 C 0.7810(8) 0.7483(7) 0.6908(5) 0.0365 1.0000 Uani . . . . . .
H201 H 0.8843 0.7604 0.6936 0.0549 1.0000 Uiso R . . . . .
H202 H 0.7091 0.8334 0.6599 0.0550 1.0000 Uiso R . . . . .
H203 H 0.7259 0.7196 0.7506 0.0549 1.0000 Uiso R . . . . .
C21 C 0.4704(7) 0.3999(5) 0.7048(4) 0.0201 1.0000 Uani . . . . . .
C22 C 0.5240(7) 0.2827(6) 0.6621(4) 0.0242 1.0000 Uani . . . . . .
C23 C 0.3842(9) 0.2895(8) 0.6154(6) 0.0412 1.0000 Uani . . . . . .
H233 H 0.4229 0.2149 0.5874 0.0619 1.0000 Uiso R . . . . .
H232 H 0.3556 0.3748 0.5703 0.0620 1.0000 Uiso R . . . . .
H231 H 0.2865 0.2827 0.6594 0.0618 1.0000 Uiso R . . . . .
C24 C 0.6783(9) 0.2933(8) 0.5910(5) 0.0438 1.0000 Uani . . . . . .
H242 H 0.7162 0.2185 0.5630 0.0659 1.0000 Uiso R . . . . .
H241 H 0.6513 0.3780 0.5456 0.0660 1.0000 Uiso R . . . . .
H243 H 0.7672 0.2886 0.6194 0.0658 1.0000 Uiso R . . . . .
C25 C 0.5686(11) 0.1481(8) 0.7329(6) 0.0500 1.0000 Uani . . . . . .
H251 H 0.6013 0.0741 0.7051 0.0749 1.0000 Uiso R . . . . .
H252 H 0.4725 0.1432 0.7783 0.0749 1.0000 Uiso R . . . . .
H253 H 0.6597 0.1416 0.7600 0.0749 1.0000 Uiso R . . . . .
C26 C 0.2651(7) 0.7269(6) 0.6848(4) 0.0210 1.0000 Uani . . . . . .
C27 C 0.2408(7) 0.8809(6) 0.6703(4) 0.0258 1.0000 Uani . . . . . .
C28 C 0.3636(8) 0.9245(6) 0.5877(5) 0.0319 1.0000 Uani . . . . . .
H283 H 0.4763 0.8650 0.5955 0.0478 1.0000 Uiso R . . . . .
H282 H 0.3580 1.0164 0.5820 0.0479 1.0000 Uiso R . . . . .
H281 H 0.3347 0.9199 0.5342 0.0481 1.0000 Uiso R . . . . .
C29 C 0.2785(10) 0.9037(7) 0.7520(5) 0.0376 1.0000 Uani . . . . . .
H291 H 0.2073 0.8721 0.8052 0.0559 1.0000 Uiso R . . . . .
H292 H 0.2585 0.9996 0.7440 0.0559 1.0000 Uiso R . . . . .
H293 H 0.3941 0.8546 0.7603 0.0559 1.0000 Uiso R . . . . .
C30 C 0.0634(8) 0.9708(7) 0.6526(5) 0.0388 1.0000 Uani . . . . . .
H303 H -0.0158 0.9498 0.7053 0.0578 1.0000 Uiso R . . . . .
H302 H 0.0567 1.0651 0.6396 0.0580 1.0000 Uiso R . . . . .
H301 H 0.0389 0.9538 0.6022 0.0579 1.0000 Uiso R . . . . .
H262 H 0.1738 0.7073 0.7307 0.0252 1.0000 Uiso R . . . . .
H261 H 0.2509 0.7180 0.6285 0.0247 1.0000 Uiso R . . . . .
H211 H 0.3706 0.3956 0.7427 0.0247 1.0000 Uiso R . . . . .
H173 H 0.7414 -0.0059 1.0194 0.0619 1.0000 Uiso R . . . . .
H172 H 0.8183 0.0845 1.0450 0.0620 1.0000 Uiso R . . . . .
H171 H 0.8297 0.0901 0.9433 0.0618 1.0000 Uiso R . . . . .

_refine_ls_extinction_coef       44(4)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_oxford_refine_ls_scale          5.08(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ta1 . O2 . 1.893(4) yes
Ta1 . C7 . 2.265(6) yes
Ta1 . C11 . 2.232(6) yes
Ta1 . C21 . 1.922(5) yes
Ta1 . C26 . 2.238(6) yes
O2 . C3 . 1.431(6) yes
C3 . C4 . 1.517(8) yes
C3 . C5 . 1.508(9) yes
C3 . C20 . 1.515(9) yes
C4 . H41 . 0.962 no
C4 . H43 . 0.962 no
C4 . H42 . 0.960 no
C5 . N6 . 1.460(8) yes
C5 . H52 . 0.969 no
C5 . H51 . 0.967 no
N6 . C7 . 1.358(7) yes
N6 . C19 . 1.385(8) yes
C7 . N8 . 1.354(7) yes
N8 . C9 . 1.440(7) yes
N8 . C18 . 1.372(8) yes
C9 . C10 . 1.402(8) yes
C9 . C16 . 1.393(9) yes
C10 . C11 . 1.491(8) yes
C10 . C12 . 1.392(8) yes
C11 . H112 . 0.966 no
C11 . H111 . 0.970 no
C12 . C13 . 1.387(8) yes
C12 . H121 . 0.929 no
C13 . C14 . 1.508(9) yes
C13 . C15 . 1.378(9) yes
C14 . H141 . 0.955 no
C14 . H142 . 0.958 no
C14 . H143 . 0.960 no
C15 . C16 . 1.389(9) yes
C15 . H151 . 0.928 no
C16 . C17 . 1.514(9) yes
C17 . H173 . 0.959 no
C17 . H172 . 0.959 no
C17 . H171 . 0.960 no
C18 . C19 . 1.345(9) yes
C18 . H181 . 0.929 no
C19 . H191 . 0.931 no
C20 . H201 . 0.963 no
C20 . H202 . 0.959 no
C20 . H203 . 0.958 no
C21 . C22 . 1.501(8) yes
C21 . H211 . 0.930 no
C22 . C23 . 1.537(9) yes
C22 . C24 . 1.533(9) yes
C22 . C25 . 1.515(9) yes
C23 . H233 . 0.961 no
C23 . H232 . 0.962 no
C23 . H231 . 0.963 no
C24 . H242 . 0.962 no
C24 . H241 . 0.959 no
C24 . H243 . 0.961 no
C25 . H251 . 0.958 no
C25 . H252 . 0.960 no
C25 . H253 . 0.958 no
C26 . C27 . 1.556(8) yes
C26 . H262 . 0.969 no
C26 . H261 . 0.969 no
C27 . C28 . 1.533(8) yes
C27 . C29 . 1.522(9) yes
C27 . C30 . 1.523(9) yes
C28 . H283 . 0.963 no
C28 . H282 . 0.959 no
C28 . H281 . 0.961 no
C29 . H291 . 0.960 no
C29 . H292 . 0.963 no
C29 . H293 . 0.964 no
C30 . H303 . 0.963 no
C30 . H302 . 0.961 no
C30 . H301 . 0.961 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 . Ta1 . C7 . 80.92(19) yes
O2 . Ta1 . C11 . 133.8(2) yes
C7 . Ta1 . C11 . 73.4(2) yes
O2 . Ta1 . C21 . 113.3(2) yes
C7 . Ta1 . C21 . 96.8(2) yes
C11 . Ta1 . C21 . 107.5(2) yes
O2 . Ta1 . C26 . 102.14(18) yes
C7 . Ta1 . C26 . 155.4(2) yes
C11 . Ta1 . C26 . 87.8(2) yes
C21 . Ta1 . C26 . 104.1(2) yes
Ta1 . O2 . C3 . 137.8(4) yes
O2 . C3 . C4 . 107.7(5) yes
O2 . C3 . C5 . 108.1(5) yes
C4 . C3 . C5 . 109.2(5) yes
O2 . C3 . C20 . 110.1(5) yes
C4 . C3 . C20 . 110.4(5) yes
C5 . C3 . C20 . 111.3(5) yes
C3 . C4 . H41 . 109.2 no
C3 . C4 . H43 . 109.4 no
H41 . C4 . H43 . 110.0 no
C3 . C4 . H42 . 109.4 no
H41 . C4 . H42 . 109.5 no
H43 . C4 . H42 . 109.4 no
C3 . C5 . N6 . 113.5(5) yes
C3 . C5 . H52 . 109.1 no
N6 . C5 . H52 . 108.7 no
C3 . C5 . H51 . 108.2 no
N6 . C5 . H51 . 108.1 no
H52 . C5 . H51 . 109.2 no
C5 . N6 . C7 . 124.3(5) yes
C5 . N6 . C19 . 123.8(5) yes
C7 . N6 . C19 . 111.7(5) yes
Ta1 . C7 . N6 . 125.8(4) yes
Ta1 . C7 . N8 . 130.1(4) yes
N6 . C7 . N8 . 103.4(5) yes
C7 . N8 . C9 . 121.9(5) yes
C7 . N8 . C18 . 111.9(5) yes
C9 . N8 . C18 . 126.2(5) yes
N8 . C9 . C10 . 117.0(5) yes
N8 . C9 . C16 . 120.5(5) yes
C10 . C9 . C16 . 122.4(6) yes
C9 . C10 . C11 . 121.8(5) yes
C9 . C10 . C12 . 116.7(5) yes
C11 . C10 . C12 . 121.5(5) yes
C10 . C11 . Ta1 . 116.0(4) yes
C10 . C11 . H112 . 107.7 no
Ta1 . C11 . H112 . 106.4 no
C10 . C11 . H111 . 107.9 no
Ta1 . C11 . H111 . 109.3 no
H112 . C11 . H111 . 109.5 no
C10 . C12 . C13 . 122.4(6) yes
C10 . C12 . H121 . 118.4 no
C13 . C12 . H121 . 119.2 no
C12 . C13 . C14 . 120.8(6) yes
C12 . C13 . C15 . 118.7(6) yes
C14 . C13 . C15 . 120.5(6) yes
C13 . C14 . H141 . 109.7 no
C13 . C14 . H142 . 109.9 no
H141 . C14 . H142 . 109.0 no
C13 . C14 . H143 . 109.7 no
H141 . C14 . H143 . 109.1 no
H142 . C14 . H143 . 109.5 no
C13 . C15 . C16 . 121.8(6) yes
C13 . C15 . H151 . 119.1 no
C16 . C15 . H151 . 119.1 no
C9 . C16 . C15 . 117.8(6) yes
C9 . C16 . C17 . 124.0(6) yes
C15 . C16 . C17 . 118.1(6) yes
C16 . C17 . H173 . 109.1 no
C16 . C17 . H172 . 109.5 no
H173 . C17 . H172 . 109.1 no
C16 . C17 . H171 . 110.0 no
H173 . C17 . H171 . 109.4 no
H172 . C17 . H171 . 109.7 no
N8 . C18 . C19 . 107.0(6) yes
N8 . C18 . H181 . 126.0 no
C19 . C18 . H181 . 127.0 no
N6 . C19 . C18 . 106.0(5) yes
N6 . C19 . H191 . 126.6 no
C18 . C19 . H191 . 127.4 no
C3 . C20 . H201 . 109.3 no
C3 . C20 . H202 . 109.6 no
H201 . C20 . H202 . 109.1 no
C3 . C20 . H203 . 109.7 no
H201 . C20 . H203 . 109.7 no
H202 . C20 . H203 . 109.4 no
Ta1 . C21 . C22 . 153.0(4) yes
Ta1 . C21 . H211 . 101.8 no
C22 . C21 . H211 . 105.3 no
C21 . C22 . C23 . 111.1(5) yes
C21 . C22 . C24 . 107.8(5) yes
C23 . C22 . C24 . 108.6(6) yes
C21 . C22 . C25 . 110.1(5) yes
C23 . C22 . C25 . 109.4(6) yes
C24 . C22 . C25 . 109.8(6) yes
C22 . C23 . H233 . 109.3 no
C22 . C23 . H232 . 109.7 no
H233 . C23 . H232 . 109.5 no
C22 . C23 . H231 . 109.5 no
H233 . C23 . H231 . 109.4 no
H232 . C23 . H231 . 109.5 no
C22 . C24 . H242 . 109.5 no
C22 . C24 . H241 . 110.5 no
H242 . C24 . H241 . 109.1 no
C22 . C24 . H243 . 109.5 no
H242 . C24 . H243 . 109.0 no
H241 . C24 . H243 . 109.2 no
C22 . C25 . H251 . 109.3 no
C22 . C25 . H252 . 109.5 no
H251 . C25 . H252 . 109.2 no
C22 . C25 . H253 . 109.6 no
H251 . C25 . H253 . 109.6 no
H252 . C25 . H253 . 109.7 no
Ta1 . C26 . C27 . 124.3(4) yes
Ta1 . C26 . H262 . 106.1 no
C27 . C26 . H262 . 106.2 no
Ta1 . C26 . H261 . 104.8 no
C27 . C26 . H261 . 106.1 no
H262 . C26 . H261 . 108.6 no
C26 . C27 . C28 . 108.7(5) yes
C26 . C27 . C29 . 110.3(5) yes
C28 . C27 . C29 . 108.6(5) yes
C26 . C27 . C30 . 111.8(5) yes
C28 . C27 . C30 . 107.8(5) yes
C29 . C27 . C30 . 109.6(6) yes
C27 . C28 . H283 . 109.4 no
C27 . C28 . H282 . 109.3 no
H283 . C28 . H282 . 108.9 no
C27 . C28 . H281 . 110.0 no
H283 . C28 . H281 . 109.8 no
H282 . C28 . H281 . 109.4 no
C27 . C29 . H291 . 110.0 no
C27 . C29 . H292 . 110.1 no
H291 . C29 . H292 . 108.8 no
C27 . C29 . H293 . 110.4 no
H291 . C29 . H293 . 108.7 no
H292 . C29 . H293 . 108.8 no
C27 . C30 . H303 . 109.5 no
C27 . C30 . H302 . 108.9 no
H303 . C30 . H302 . 109.6 no
C27 . C30 . H301 . 109.2 no
H303 . C30 . H301 . 109.7 no
H302 . C30 . H301 . 110.0 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C28 . H283 . O2 . 146 0.96 2.56 3.408(10) yes


# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
_chemical_properties_physical    Air-sensitive,Moisture-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_I_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1980991'
loop_
_audit_author_name
_audit_author_address
'Erwann Jeanneau'
;Universite de Lyon
France
;
_audit_update_record             
;
2020-01-30 deposited with the CCDC.	2020-02-19 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   14.7519(8)
_cell_length_b                   15.0383(9)
_cell_length_c                   15.8880(8)
_cell_angle_alpha                68.473(5)
_cell_angle_beta                 71.745(5)
_cell_angle_gamma                85.878(5)
_cell_volume                     3110.1(3)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Si 0.0817 0.0704 6.2915 2.4386 3.0353 32.3337 1.9891 0.6785 1.5410 81.6937
1.1407 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Rh -1.1178 0.9187 19.2957 0.7515 14.3501 8.2176 4.7343 25.8749 1.2892 98.6062
5.3280 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ta -0.7052 6.5227 29.2024 1.7733 15.2293 9.3705 14.5135 0.2960 4.7649 63.3644
9.2435 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C55 O2 Rh1 Si2 Ta1 
# Dc =      1.10 Fooo =    984.00 Mu =     20.90 M =   1032.63
# Found Formula = C51 H93 Cl1 N2 O5 Rh1 Si1 Ta1 
# Dc =      1.24 FOOO =   1204.00 Mu =     21.24 M =   1161.70

_chemical_formula_sum            'C51 H93 Cl1 N2 O5 Rh1 Si1 Ta1'
_chemical_formula_moiety         'C51 H93 Cl1 N2 O5 Rh1 Si1 Ta1'
_chemical_compound_source        ?
_chemical_formula_weight         1161.70


_cell_measurement_temperature    150.01(10)
_cell_measurement_reflns_used    20295
_cell_measurement_theta_min      3.1740
_cell_measurement_theta_max      28.9660

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.197
_exptl_crystal_size_mid          0.231
_exptl_crystal_size_max          0.263

_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1204
_exptl_absorpt_coefficient_mu    2.124

# Sheldrick geometric approximatio 0.61 0.66 
_exptl_absorpt_correction_T_min  0.614
_exptl_absorpt_correction_T_max  0.714
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.867
_oxdiff_exptl_absorpt_empirical_full_max 1.148
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_reflns_number            70217
_reflns_number_total             15794
_diffrn_reflns_av_R_equivalents  0.060
# Number of reflections without Friedels Law is 27432 
# Number of reflections with Friedels Law is 15794 
# Theoretical number of reflections is about 17764 


_diffrn_reflns_theta_min         2.898
_diffrn_reflns_theta_max         29.725
_diffrn_measured_fraction_theta_max 0.880

_diffrn_reflns_theta_full        26.530
_diffrn_measured_fraction_theta_full 0.995


_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_reflns_limit_h_min              -18
_reflns_limit_h_max              20
_reflns_limit_k_min              -19
_reflns_limit_k_max              20
_reflns_limit_l_min              0
_reflns_limit_l_max              22

_oxford_diffrn_Wilson_B_factor   2.35
_oxford_diffrn_Wilson_scale      0.12

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -3.32
_refine_diff_density_max         6.83


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_restraints     7
_refine_ls_number_parameters     559
_refine_ls_number_reflns         15552
_oxford_refine_ls_R_factor_ref   0.0802
_refine_ls_wR_factor_ref         0.1301
_refine_ls_goodness_of_fit_ref   0.9557
_refine_ls_shift/su_max          0.0018321
_refine_ls_shift/su_mean         0.0000416


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        15552
_refine_ls_R_factor_all          0.0802
_refine_ls_wR_factor_all         0.1301

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                12684
_refine_ls_R_factor_gt           0.0629
_refine_ls_wR_factor_gt          0.1126


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.222E+04 0.313E+04 0.169E+04 453. 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Ta1 Ta 0.303030(19) 0.713481(19) 0.550811(18) 0.0246 1.0000 Uani . . . . . .
O2 O 0.3177(3) 0.8084(3) 0.4274(3) 0.0301 1.0000 Uani . . . . . .
Si3 Si 0.33560(14) 0.88796(13) 0.32091(13) 0.0300 1.0000 Uani . . . . . .
O4 O 0.4223(4) 0.8555(4) 0.2489(3) 0.0392 1.0000 Uani . . . . . .
C5 C 0.4371(6) 0.8228(5) 0.1708(5) 0.0399 1.0000 Uani . . . . . .
C6 C 0.3973(6) 0.7204(6) 0.2094(6) 0.0480 1.0000 Uani . . . . . .
H61 H 0.4072 0.6985 0.1574 0.0717 1.0000 Uiso R . . . . .
H62 H 0.4292 0.6804 0.2531 0.0719 1.0000 Uiso R . . . . .
H63 H 0.3304 0.7180 0.2416 0.0720 1.0000 Uiso R . . . . .
C7 C 0.5447(6) 0.8285(7) 0.1254(6) 0.0585 1.0000 Uani . . . . . .
H72 H 0.5599 0.8051 0.0739 0.0881 1.0000 Uiso R . . . . .
H73 H 0.5742 0.7906 0.1719 0.0880 1.0000 Uiso R . . . . .
H71 H 0.5685 0.8939 0.1005 0.0880 1.0000 Uiso R . . . . .
C8 C 0.3900(7) 0.8869(6) 0.0987(5) 0.0538 1.0000 Uani . . . . . .
H81 H 0.4053 0.8646 0.0467 0.0810 1.0000 Uiso R . . . . .
H83 H 0.4148 0.9514 0.0764 0.0809 1.0000 Uiso R . . . . .
H82 H 0.3219 0.8842 0.1277 0.0808 1.0000 Uiso R . . . . .
O9 O 0.3616(4) 0.9893(4) 0.3224(4) 0.0436 1.0000 Uani . . . . . .
C10 C 0.4410(7) 1.0580(6) 0.2767(6) 0.0545 1.0000 Uani . . . . . .
C11 C 0.4693(11) 1.0872(8) 0.1694(7) 0.1114 1.0000 Uani . . . . . .
H112 H 0.5197 1.1366 0.1396 0.1679 1.0000 Uiso R . . . . .
H111 H 0.4153 1.1109 0.1479 0.1681 1.0000 Uiso R . . . . .
H113 H 0.4914 1.0327 0.1521 0.1680 1.0000 Uiso R . . . . .
C12 C 0.4102(9) 1.1427(7) 0.3056(8) 0.0859 1.0000 Uani . . . . . .
H121 H 0.4608 1.1916 0.2741 0.1289 1.0000 Uiso R . . . . .
H123 H 0.3965 1.1237 0.3731 0.1288 1.0000 Uiso R . . . . .
H122 H 0.3544 1.1674 0.2884 0.1291 1.0000 Uiso R . . . . .
C13 C 0.5225(8) 1.0139(10) 0.3126(11) 0.1016 1.0000 Uani . . . . . .
H132 H 0.5745 1.0605 0.2874 0.1530 1.0000 Uiso R . . . . .
H131 H 0.5021 0.9920 0.3807 0.1530 1.0000 Uiso R . . . . .
H133 H 0.5437 0.9606 0.2929 0.1531 1.0000 Uiso R . . . . .
O14 O 0.2402(4) 0.8926(4) 0.2906(4) 0.0416 1.0000 Uani . . . . . .
C15 C 0.1597(7) 0.9542(6) 0.2911(7) 0.0531 1.0000 Uani . . . . . .
C16 C 0.1942(11) 1.0493(8) 0.2091(9) 0.0935 1.0000 Uani . . . . . .
H163 H 0.1410 1.0894 0.2043 0.1411 1.0000 Uiso R . . . . .
H161 H 0.2413 1.0804 0.2204 0.1409 1.0000 Uiso R . . . . .
H162 H 0.2220 1.0375 0.1508 0.1409 1.0000 Uiso R . . . . .
C17 C 0.1233(8) 0.9685(9) 0.3843(8) 0.0767 1.0000 Uani . . . . . .
H171 H 0.0730 1.0130 0.3825 0.1149 1.0000 Uiso R . . . . .
H172 H 0.1747 0.9936 0.3957 0.1148 1.0000 Uiso R . . . . .
H173 H 0.0991 0.9082 0.4347 0.1150 1.0000 Uiso R . . . . .
C18 C 0.0862(8) 0.9054(8) 0.2725(8) 0.0752 1.0000 Uani . . . . . .
H181 H 0.0308 0.9433 0.2719 0.1130 1.0000 Uiso R . . . . .
H183 H 0.0688 0.8442 0.3226 0.1130 1.0000 Uiso R . . . . .
H182 H 0.1134 0.8977 0.2121 0.1129 1.0000 Uiso R . . . . .
O19 O 0.2874(3) 0.6172(3) 0.6711(3) 0.0328 1.0000 Uani . . . . . .
C20 C 0.2704(6) 0.5404(5) 0.7619(5) 0.0400 1.0000 Uani . U . . . .
C21 C 0.2999(8) 0.4446(6) 0.7411(6) 0.0622 1.0000 Uani . U . . . .
H212 H 0.2928 0.3907 0.7982 0.0981 1.0000 Uiso R . . . . .
H211 H 0.3647 0.4491 0.7026 0.0980 1.0000 Uiso R . . . . .
H213 H 0.2602 0.4327 0.7089 0.0981 1.0000 Uiso R . . . . .
C22 C 0.3365(5) 0.5663(5) 0.8083(4) 0.0355 1.0000 Uani . . . . . .
N23 N 0.3359(4) 0.4925(4) 0.8995(4) 0.0360 1.0000 Uani . . . . . .
C24 C 0.2879(5) 0.4971(5) 0.9863(5) 0.0313 1.0000 Uani . . . . . .
Rh25 Rh 0.23659(4) 0.61630(4) 1.01322(4) 0.0302 1.0000 Uani . . . . . .
Cl26 Cl 0.39640(13) 0.68033(14) 0.93630(14) 0.0439 1.0000 Uani . . . . . .
C27 C 0.0932(6) 0.5851(7) 1.0356(6) 0.0517 1.0000 Uani . . . . . .
C28 C 0.1104(5) 0.5526(6) 1.1228(6) 0.0487 1.0000 Uani . . . . . .
C29 C 0.0788(8) 0.6028(8) 1.1948(7) 0.0779 1.0000 Uani . . . . . .
C30 C 0.1481(8) 0.6751(9) 1.1805(7) 0.0788 1.0000 Uani . . . . . .
C31 C 0.2122(6) 0.7217(6) 1.0798(6) 0.0501 1.0000 Uani . . . . . .
C32 C 0.1840(6) 0.7589(6) 0.9987(6) 0.0466 1.0000 Uani . . . . . .
C33 C 0.0817(7) 0.7633(8) 1.0003(8) 0.0661 1.0000 Uani . . . . . .
C34 C 0.0427(7) 0.6748(9) 0.9982(9) 0.0800 1.0000 Uani . . . . . .
H342 H -0.0241 0.6653 1.0363 0.0959 1.0000 Uiso R . . . . .
H341 H 0.0479 0.6861 0.9323 0.0962 1.0000 Uiso R . . . . .
H331 H 0.0432 0.7715 1.0586 0.0792 1.0000 Uiso R . . . . .
H332 H 0.0759 0.8186 0.9461 0.0790 1.0000 Uiso R . . . . .
H321 H 0.2267 0.8103 0.9459 0.0559 1.0000 Uiso R . . . . .
H311 H 0.2717 0.7503 1.0750 0.0601 1.0000 Uiso R . . . . .
H301 H 0.1887 0.6439 1.2199 0.0951 1.0000 Uiso R . . . . .
H302 H 0.1135 0.7241 1.2020 0.0949 1.0000 Uiso R . . . . .
H291 H 0.0679 0.5551 1.2585 0.0931 1.0000 Uiso R . . . . .
H292 H 0.0193 0.6338 1.1895 0.0931 1.0000 Uiso R . . . . .
H281 H 0.1130 0.4827 1.1519 0.0579 1.0000 Uiso R . . . . .
H271 H 0.0816 0.5341 1.0146 0.0619 1.0000 Uiso R . . . . .
N35 N 0.3091(5) 0.4137(4) 1.0475(4) 0.0365 1.0000 Uani . . . . . .
C36 C 0.2627(5) 0.3755(5) 1.1503(5) 0.0342 1.0000 Uani . . . . . .
C37 C 0.3021(5) 0.3958(5) 1.2093(5) 0.0329 1.0000 Uani . . . . . .
C38 C 0.2562(5) 0.3545(5) 1.3063(5) 0.0377 1.0000 Uani . . . . . .
C39 C 0.1749(6) 0.2943(5) 1.3450(5) 0.0417 1.0000 Uani . . . . . .
C40 C 0.1293(7) 0.2475(7) 1.4513(6) 0.0622 1.0000 Uani . . . . . .
H403 H 0.0651 0.2263 1.4647 0.0930 1.0000 Uiso R . . . . .
H402 H 0.1644 0.1936 1.4762 0.0930 1.0000 Uiso R . . . . .
H401 H 0.1290 0.2922 1.4817 0.0930 1.0000 Uiso R . . . . .
C41 C 0.1378(6) 0.2758(6) 1.2816(6) 0.0507 1.0000 Uani . . . . . .
C42 C 0.1811(6) 0.3163(5) 1.1839(5) 0.0457 1.0000 Uani . . . . . .
C43 C 0.1376(8) 0.2979(7) 1.1161(7) 0.0740 1.0000 Uani . . . . . .
H432 H 0.0776 0.2620 1.1518 0.1110 1.0000 Uiso R . . . . .
H433 H 0.1799 0.2616 1.0827 0.1109 1.0000 Uiso R . . . . .
H431 H 0.1270 0.3574 1.0707 0.1109 1.0000 Uiso R . . . . .
H411 H 0.0832 0.2360 1.3053 0.0610 1.0000 Uiso R . . . . .
H381 H 0.2811 0.3680 1.3478 0.0450 1.0000 Uiso R . . . . .
C44 C 0.3925(6) 0.4594(6) 1.1697(5) 0.0437 1.0000 Uani . . . . . .
H443 H 0.4056 0.4724 1.2199 0.0658 1.0000 Uiso R . . . . .
H442 H 0.4456 0.4272 1.1415 0.0660 1.0000 Uiso R . . . . .
H441 H 0.3856 0.5187 1.1215 0.0660 1.0000 Uiso R . . . . .
C45 C 0.3709(6) 0.3619(6) 1.0007(6) 0.0471 1.0000 Uani . . . . . .
C46 C 0.3881(6) 0.4119(6) 0.9076(6) 0.0473 1.0000 Uani . . . . . .
H461 H 0.4278 0.3956 0.8574 0.0569 1.0000 Uiso R . . . . .
H451 H 0.3956 0.3034 1.0286 0.0571 1.0000 Uiso R . . . . .
H222 H 0.3157 0.6252 0.8189 0.0428 1.0000 Uiso R . . . . .
H221 H 0.4015 0.5762 0.7651 0.0429 1.0000 Uiso R . . . . .
C47 C 0.1668(6) 0.5355(7) 0.8176(5) 0.0540 1.0000 Uani . . . . . .
H471 H 0.1544 0.4833 0.8778 0.0809 1.0000 Uiso R . . . . .
H472 H 0.1506 0.5940 0.8288 0.0809 1.0000 Uiso R . . . . .
H473 H 0.1282 0.5258 0.7827 0.0810 1.0000 Uiso R . . . . .
C48 C 0.4475(4) 0.7483(5) 0.5391(5) 0.0332 1.0000 Uani . . . . . .
C49 C 0.5360(5) 0.7000(6) 0.4972(5) 0.0388 1.0000 Uani . . . . . .
C50 C 0.5328(7) 0.5941(7) 0.5610(7) 0.0605 1.0000 Uani . . . . . .
H502 H 0.5875 0.5635 0.5340 0.0909 1.0000 Uiso R . . . . .
H501 H 0.5333 0.5898 0.6231 0.0910 1.0000 Uiso R . . . . .
H503 H 0.4754 0.5622 0.5673 0.0910 1.0000 Uiso R . . . . .
C51 C 0.5420(6) 0.7063(8) 0.3975(6) 0.0578 1.0000 Uani . . . . . .
H513 H 0.6016 0.6830 0.3691 0.0869 1.0000 Uiso R . . . . .
H511 H 0.5368 0.7718 0.3585 0.0871 1.0000 Uiso R . . . . .
H512 H 0.4902 0.6676 0.4020 0.0870 1.0000 Uiso R . . . . .
C52 C 0.6263(6) 0.7501(7) 0.4910(7) 0.0569 1.0000 Uani . . . . . .
H521 H 0.6825 0.7200 0.4654 0.0849 1.0000 Uiso R . . . . .
H522 H 0.6242 0.7462 0.5535 0.0850 1.0000 Uiso R . . . . .
H523 H 0.6307 0.8164 0.4502 0.0850 1.0000 Uiso R . . . . .
H482 H 0.4468 0.7373 0.6035 0.0399 1.0000 Uiso R . . . . .
H481 H 0.4583 0.8162 0.5016 0.0402 1.0000 Uiso R . . . . .
C53 C 0.2756(5) 0.6060(4) 0.4982(5) 0.0289 1.0000 Uani . . . . . .
C54 C 0.1760(5) 0.5848(5) 0.4950(5) 0.0342 1.0000 Uani . . . . . .
C55 C 0.1379(5) 0.6723(6) 0.4348(5) 0.0415 1.0000 Uani . . . . . .
H552 H 0.0795 0.6550 0.4287 0.0619 1.0000 Uiso R . . . . .
H553 H 0.1256 0.7194 0.4643 0.0620 1.0000 Uiso R . . . . .
H551 H 0.1844 0.6985 0.3731 0.0619 1.0000 Uiso R . . . . .
C56 C 0.1064(6) 0.5456(7) 0.5941(6) 0.0615 1.0000 Uani . . . . . .
H561 H 0.0456 0.5324 0.5901 0.0920 1.0000 Uiso R . . . . .
H563 H 0.1001 0.5927 0.6232 0.0917 1.0000 Uiso R . . . . .
H562 H 0.1299 0.4877 0.6308 0.0919 1.0000 Uiso R . . . . .
C57 C 0.1866(7) 0.5081(6) 0.4497(7) 0.0607 1.0000 Uani . . . . . .
H572 H 0.1242 0.4917 0.4505 0.0909 1.0000 Uiso R . . . . .
H571 H 0.2132 0.4516 0.4855 0.0910 1.0000 Uiso R . . . . .
H573 H 0.2281 0.5337 0.3848 0.0911 1.0000 Uiso R . . . . .
H532 H 0.2985 0.5458 0.5347 0.0352 1.0000 Uiso R . . . . .
H531 H 0.3168 0.6268 0.4323 0.0352 1.0000 Uiso R . . . . .
C58 C 0.1877(5) 0.7897(5) 0.6128(5) 0.0347 1.0000 Uani . . . . . .
C59 C 0.2051(5) 0.8665(6) 0.6499(5) 0.0390 1.0000 Uani . . . . . .
C60 C 0.2484(6) 0.8227(6) 0.7316(5) 0.0456 1.0000 Uani . . . . . .
H602 H 0.2555 0.8711 0.7556 0.0689 1.0000 Uiso R . . . . .
H603 H 0.2064 0.7716 0.7818 0.0690 1.0000 Uiso R . . . . .
H601 H 0.3101 0.7988 0.7092 0.0688 1.0000 Uiso R . . . . .
C61 C 0.1104(7) 0.9076(8) 0.6874(8) 0.0704 1.0000 Uani . . . . . .
H611 H 0.1211 0.9554 0.7106 0.1059 1.0000 Uiso R . . . . .
H613 H 0.0677 0.8575 0.7381 0.1060 1.0000 Uiso R . . . . .
H612 H 0.0828 0.9359 0.6368 0.1057 1.0000 Uiso R . . . . .
C62 C 0.2731(7) 0.9482(6) 0.5708(6) 0.0511 1.0000 Uani . . . . . .
H622 H 0.2769 0.9985 0.5934 0.0769 1.0000 Uiso R . . . . .
H621 H 0.3358 0.9246 0.5528 0.0770 1.0000 Uiso R . . . . .
H623 H 0.2506 0.9729 0.5163 0.0769 1.0000 Uiso R . . . . .
H582 H 0.1428 0.7416 0.6660 0.0420 1.0000 Uiso R . . . . .
H581 H 0.1572 0.8215 0.5643 0.0422 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          2.825(15)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ta1 . O2 . 1.912(4) yes
Ta1 . O19 . 1.882(4) yes
Ta1 . C48 . 2.165(6) yes
Ta1 . C53 . 2.184(6) yes
Ta1 . C58 . 2.163(7) yes
O2 . Si3 . 1.625(5) yes
Si3 . O4 . 1.609(5) yes
Si3 . O9 . 1.609(5) yes
Si3 . O14 . 1.614(6) yes
O4 . C5 . 1.446(8) yes
C5 . C6 . 1.518(10) yes
C5 . C7 . 1.518(11) yes
C5 . C8 . 1.521(11) yes
C6 . H61 . 0.964 no
C6 . H62 . 0.960 no
C6 . H63 . 0.955 no
C7 . H72 . 0.963 no
C7 . H73 . 0.957 no
C7 . H71 . 0.961 no
C8 . H81 . 0.959 no
C8 . H83 . 0.958 no
C8 . H82 . 0.961 no
O9 . C10 . 1.434(9) yes
C10 . C11 . 1.518(12) yes
C10 . C12 . 1.503(12) yes
C10 . C13 . 1.500(15) yes
C11 . H112 . 0.964 no
C11 . H111 . 0.959 no
C11 . H113 . 0.961 no
C12 . H121 . 0.961 no
C12 . H123 . 0.959 no
C12 . H122 . 0.955 no
C13 . H132 . 0.959 no
C13 . H131 . 0.959 no
C13 . H133 . 0.962 no
O14 . C15 . 1.453(9) yes
C15 . C16 . 1.524(14) yes
C15 . C17 . 1.500(12) yes
C15 . C18 . 1.508(13) yes
C16 . H163 . 0.960 no
C16 . H161 . 0.961 no
C16 . H162 . 0.964 no
C17 . H171 . 0.962 no
C17 . H172 . 0.963 no
C17 . H173 . 0.961 no
C18 . H181 . 0.963 no
C18 . H183 . 0.956 no
C18 . H182 . 0.963 no
O19 . C20 . 1.439(8) yes
C20 . C21 . 1.595(12) yes
C20 . C22 . 1.537(9) yes
C20 . C47 . 1.499(11) yes
C21 . H212 . 0.951 no
C21 . H211 . 0.952 no
C21 . H213 . 0.951 no
C22 . N23 . 1.464(8) yes
C22 . H222 . 0.972 no
C22 . H221 . 0.973 no
N23 . C24 . 1.364(8) yes
N23 . C46 . 1.376(9) yes
C24 . Rh25 . 2.033(7) yes
C24 . N35 . 1.362(8) yes
Rh25 . Cl26 . 2.3740(18) yes
Rh25 . C27 . 2.090(8) yes
Rh25 . C28 . 2.101(7) yes
Rh25 . C31 . 2.162(8) yes
Rh25 . C32 . 2.182(8) yes
C27 . C28 . 1.388(11) yes
C27 . C34 . 1.507(13) yes
C27 . H271 . 0.986 no
C28 . C29 . 1.532(13) yes
C28 . H281 . 0.984 no
C29 . C30 . 1.453(14) yes
C29 . H291 . 0.973 no
C29 . H292 . 0.977 no
C30 . C31 . 1.507(12) yes
C30 . H301 . 0.974 no
C30 . H302 . 0.970 no
C31 . C32 . 1.386(12) yes
C31 . H311 . 0.974 no
C32 . C33 . 1.498(12) yes
C32 . H321 . 0.980 no
C33 . C34 . 1.502(15) yes
C33 . H331 . 0.970 no
C33 . H332 . 0.974 no
C34 . H342 . 0.971 no
C34 . H341 . 0.976 no
N35 . C36 . 1.461(8) yes
N35 . C45 . 1.375(10) yes
C36 . C37 . 1.374(9) yes
C36 . C42 . 1.389(10) yes
C37 . C38 . 1.387(9) yes
C37 . C44 . 1.519(10) yes
C38 . C39 . 1.386(11) yes
C38 . H381 . 0.933 no
C39 . C40 . 1.512(11) yes
C39 . C41 . 1.401(11) yes
C40 . H403 . 0.955 no
C40 . H402 . 0.957 no
C40 . H401 . 0.960 no
C41 . C42 . 1.389(11) yes
C41 . H411 . 0.929 no
C42 . C43 . 1.525(10) yes
C43 . H432 . 0.962 no
C43 . H433 . 0.961 no
C43 . H431 . 0.961 no
C44 . H443 . 0.964 no
C44 . H442 . 0.966 no
C44 . H441 . 0.963 no
C45 . C46 . 1.339(10) yes
C45 . H451 . 0.934 no
C46 . H461 . 0.932 no
C47 . H471 . 0.962 no
C47 . H472 . 0.958 no
C47 . H473 . 0.961 no
C48 . C49 . 1.532(9) yes
C48 . H482 . 0.971 no
C48 . H481 . 0.970 no
C49 . C50 . 1.536(12) yes
C49 . C51 . 1.526(10) yes
C49 . C52 . 1.536(10) yes
C50 . H502 . 0.961 no
C50 . H501 . 0.967 no
C50 . H503 . 0.964 no
C51 . H513 . 0.960 no
C51 . H511 . 0.965 no
C51 . H512 . 0.963 no
C52 . H521 . 0.964 no
C52 . H522 . 0.963 no
C52 . H523 . 0.963 no
C53 . C54 . 1.546(9) yes
C53 . H532 . 0.981 no
C53 . H531 . 0.976 no
C54 . C55 . 1.507(10) yes
C54 . C56 . 1.507(10) yes
C54 . C57 . 1.545(10) yes
C55 . H552 . 0.960 no
C55 . H553 . 0.962 no
C55 . H551 . 0.960 no
C56 . H561 . 0.958 no
C56 . H563 . 0.965 no
C56 . H562 . 0.964 no
C57 . H572 . 0.964 no
C57 . H571 . 0.968 no
C57 . H573 . 0.966 no
C58 . C59 . 1.543(9) yes
C58 . H582 . 0.972 no
C58 . H581 . 0.971 no
C59 . C60 . 1.535(11) yes
C59 . C61 . 1.520(10) yes
C59 . C62 . 1.533(11) yes
C60 . H602 . 0.962 no
C60 . H603 . 0.959 no
C60 . H601 . 0.964 no
C61 . H611 . 0.962 no
C61 . H613 . 0.959 no
C61 . H612 . 0.960 no
C62 . H622 . 0.960 no
C62 . H621 . 0.961 no
C62 . H623 . 0.962 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 . Ta1 . O19 . 178.2(2) yes
O2 . Ta1 . C48 . 89.9(2) yes
O19 . Ta1 . C48 . 91.1(2) yes
O2 . Ta1 . C53 . 88.7(2) yes
O19 . Ta1 . C53 . 89.5(2) yes
C48 . Ta1 . C53 . 120.5(2) yes
O2 . Ta1 . C58 . 90.2(2) yes
O19 . Ta1 . C58 . 90.5(2) yes
C48 . Ta1 . C58 . 118.4(3) yes
C53 . Ta1 . C58 . 121.1(3) yes
Ta1 . O2 . Si3 . 177.2(3) yes
O2 . Si3 . O4 . 108.2(3) yes
O2 . Si3 . O9 . 108.0(3) yes
O4 . Si3 . O9 . 111.0(3) yes
O2 . Si3 . O14 . 109.1(3) yes
O4 . Si3 . O14 . 109.3(3) yes
O9 . Si3 . O14 . 111.1(3) yes
Si3 . O4 . C5 . 138.4(5) yes
O4 . C5 . C6 . 109.2(6) yes
O4 . C5 . C7 . 105.0(6) yes
C6 . C5 . C7 . 110.9(7) yes
O4 . C5 . C8 . 111.2(6) yes
C6 . C5 . C8 . 110.4(7) yes
C7 . C5 . C8 . 110.1(7) yes
C5 . C6 . H61 . 109.3 no
C5 . C6 . H62 . 109.4 no
H61 . C6 . H62 . 110.0 no
C5 . C6 . H63 . 109.2 no
H61 . C6 . H63 . 109.2 no
H62 . C6 . H63 . 109.6 no
C5 . C7 . H72 . 109.5 no
C5 . C7 . H73 . 109.7 no
H72 . C7 . H73 . 109.5 no
C5 . C7 . H71 . 109.8 no
H72 . C7 . H71 . 108.9 no
H73 . C7 . H71 . 109.4 no
C5 . C8 . H81 . 107.8 no
C5 . C8 . H83 . 109.1 no
H81 . C8 . H83 . 109.8 no
C5 . C8 . H82 . 110.2 no
H81 . C8 . H82 . 110.4 no
H83 . C8 . H82 . 109.5 no
Si3 . O9 . C10 . 136.9(5) yes
O9 . C10 . C11 . 110.6(8) yes
O9 . C10 . C12 . 107.0(8) yes
C11 . C10 . C12 . 110.8(9) yes
O9 . C10 . C13 . 108.2(8) yes
C11 . C10 . C13 . 110.7(11) yes
C12 . C10 . C13 . 109.4(10) yes
C10 . C11 . H112 . 109.5 no
C10 . C11 . H111 . 109.8 no
H112 . C11 . H111 . 109.4 no
C10 . C11 . H113 . 109.5 no
H112 . C11 . H113 . 109.4 no
H111 . C11 . H113 . 109.2 no
C10 . C12 . H121 . 109.4 no
C10 . C12 . H123 . 109.5 no
H121 . C12 . H123 . 109.0 no
C10 . C12 . H122 . 109.9 no
H121 . C12 . H122 . 109.4 no
H123 . C12 . H122 . 109.5 no
C10 . C13 . H132 . 109.7 no
C10 . C13 . H131 . 109.6 no
H132 . C13 . H131 . 109.2 no
C10 . C13 . H133 . 110.0 no
H132 . C13 . H133 . 109.2 no
H131 . C13 . H133 . 109.2 no
Si3 . O14 . C15 . 134.5(5) yes
O14 . C15 . C16 . 107.6(8) yes
O14 . C15 . C17 . 110.1(7) yes
C16 . C15 . C17 . 110.9(9) yes
O14 . C15 . C18 . 105.9(7) yes
C16 . C15 . C18 . 109.4(8) yes
C17 . C15 . C18 . 112.8(9) yes
C15 . C16 . H163 . 109.3 no
C15 . C16 . H161 . 109.7 no
H163 . C16 . H161 . 109.4 no
C15 . C16 . H162 . 109.2 no
H163 . C16 . H162 . 109.8 no
H161 . C16 . H162 . 109.5 no
C15 . C17 . H171 . 109.6 no
C15 . C17 . H172 . 109.3 no
H171 . C17 . H172 . 109.4 no
C15 . C17 . H173 . 109.5 no
H171 . C17 . H173 . 109.7 no
H172 . C17 . H173 . 109.3 no
C15 . C18 . H181 . 109.7 no
C15 . C18 . H183 . 107.9 no
H181 . C18 . H183 . 109.8 no
C15 . C18 . H182 . 109.3 no
H181 . C18 . H182 . 109.9 no
H183 . C18 . H182 . 110.2 no
Ta1 . O19 . C20 . 175.9(4) yes
O19 . C20 . C21 . 107.0(6) yes
O19 . C20 . C22 . 104.6(5) yes
C21 . C20 . C22 . 111.7(7) yes
O19 . C20 . C47 . 108.9(6) yes
C21 . C20 . C47 . 111.6(7) yes
C22 . C20 . C47 . 112.7(6) yes
C20 . C21 . H212 . 111.6 no
C20 . C21 . H211 . 111.5 no
H212 . C21 . H211 . 107.4 no
C20 . C21 . H213 . 109.6 no
H212 . C21 . H213 . 108.0 no
H211 . C21 . H213 . 108.6 no
C20 . C22 . N23 . 113.5(6) yes
C20 . C22 . H222 . 108.2 no
N23 . C22 . H222 . 108.5 no
C20 . C22 . H221 . 108.6 no
N23 . C22 . H221 . 108.4 no
H222 . C22 . H221 . 109.6 no
C22 . N23 . C24 . 124.6(6) yes
C22 . N23 . C46 . 123.7(6) yes
C24 . N23 . C46 . 111.6(6) yes
N23 . C24 . Rh25 . 126.6(5) yes
N23 . C24 . N35 . 102.7(6) yes
Rh25 . C24 . N35 . 128.0(5) yes
C24 . Rh25 . Cl26 . 85.52(19) yes
C24 . Rh25 . C27 . 96.2(3) yes
Cl26 . Rh25 . C27 . 160.9(2) yes
C24 . Rh25 . C28 . 97.8(3) yes
Cl26 . Rh25 . C28 . 160.0(2) yes
C27 . Rh25 . C28 . 38.7(3) yes
C24 . Rh25 . C31 . 158.1(3) yes
Cl26 . Rh25 . C31 . 87.6(2) yes
C27 . Rh25 . C31 . 97.0(4) yes
C28 . Rh25 . C31 . 82.0(3) yes
C24 . Rh25 . C32 . 163.4(3) yes
Cl26 . Rh25 . C32 . 91.0(2) yes
C27 . Rh25 . C32 . 81.9(3) yes
C28 . Rh25 . C32 . 91.0(3) yes
C31 . Rh25 . C32 . 37.2(3) yes
Rh25 . C27 . C28 . 71.1(4) yes
Rh25 . C27 . C34 . 111.2(6) yes
C28 . C27 . C34 . 124.9(10) yes
Rh25 . C27 . H271 . 115.4 no
C28 . C27 . H271 . 114.6 no
C34 . C27 . H271 . 112.7 no
C27 . C28 . Rh25 . 70.2(4) yes
C27 . C28 . C29 . 124.2(9) yes
Rh25 . C28 . C29 . 112.4(6) yes
C27 . C28 . H281 . 115.1 no
Rh25 . C28 . H281 . 112.6 no
C29 . C28 . H281 . 113.9 no
C28 . C29 . C30 . 113.7(8) yes
C28 . C29 . H291 . 108.8 no
C30 . C29 . H291 . 108.2 no
C28 . C29 . H292 . 108.3 no
C30 . C29 . H292 . 108.2 no
H291 . C29 . H292 . 109.5 no
C29 . C30 . C31 . 115.5(8) yes
C29 . C30 . H301 . 107.2 no
C31 . C30 . H301 . 107.6 no
C29 . C30 . H302 . 108.0 no
C31 . C30 . H302 . 109.0 no
H301 . C30 . H302 . 109.5 no
C30 . C31 . Rh25 . 107.8(6) yes
C30 . C31 . C32 . 126.6(9) yes
Rh25 . C31 . C32 . 72.2(4) yes
C30 . C31 . H311 . 113.9 no
Rh25 . C31 . H311 . 112.2 no
C32 . C31 . H311 . 114.8 no
Rh25 . C32 . C31 . 70.6(5) yes
Rh25 . C32 . C33 . 111.3(6) yes
C31 . C32 . C33 . 123.7(8) yes
Rh25 . C32 . H321 . 113.3 no
C31 . C32 . H321 . 114.8 no
C33 . C32 . H321 . 114.7 no
C32 . C33 . C34 . 114.1(8) yes
C32 . C33 . H331 . 108.2 no
C34 . C33 . H331 . 107.3 no
C32 . C33 . H332 . 108.6 no
C34 . C33 . H332 . 109.5 no
H331 . C33 . H332 . 109.0 no
C27 . C34 . C33 . 114.6(8) yes
C27 . C34 . H342 . 108.6 no
C33 . C34 . H342 . 107.8 no
C27 . C34 . H341 . 108.5 no
C33 . C34 . H341 . 107.8 no
H342 . C34 . H341 . 109.4 no
C24 . N35 . C36 . 124.9(6) yes
C24 . N35 . C45 . 112.3(6) yes
C36 . N35 . C45 . 122.3(6) yes
N35 . C36 . C37 . 119.9(6) yes
N35 . C36 . C42 . 117.1(6) yes
C37 . C36 . C42 . 122.9(6) yes
C36 . C37 . C38 . 116.9(7) yes
C36 . C37 . C44 . 121.3(6) yes
C38 . C37 . C44 . 121.9(6) yes
C37 . C38 . C39 . 123.4(7) yes
C37 . C38 . H381 . 118.5 no
C39 . C38 . H381 . 118.2 no
C38 . C39 . C40 . 121.7(7) yes
C38 . C39 . C41 . 117.4(7) yes
C40 . C39 . C41 . 120.9(8) yes
C39 . C40 . H403 . 109.6 no
C39 . C40 . H402 . 109.8 no
H403 . C40 . H402 . 109.0 no
C39 . C40 . H401 . 110.2 no
H403 . C40 . H401 . 109.3 no
H402 . C40 . H401 . 109.0 no
C39 . C41 . C42 . 121.1(7) yes
C39 . C41 . H411 . 119.5 no
C42 . C41 . H411 . 119.4 no
C41 . C42 . C36 . 118.3(7) yes
C41 . C42 . C43 . 120.2(7) yes
C36 . C42 . C43 . 121.4(7) yes
C42 . C43 . H432 . 109.5 no
C42 . C43 . H433 . 110.0 no
H432 . C43 . H433 . 108.9 no
C42 . C43 . H431 . 110.3 no
H432 . C43 . H431 . 109.2 no
H433 . C43 . H431 . 109.0 no
C37 . C44 . H443 . 110.1 no
C37 . C44 . H442 . 109.3 no
H443 . C44 . H442 . 109.0 no
C37 . C44 . H441 . 110.0 no
H443 . C44 . H441 . 109.7 no
H442 . C44 . H441 . 108.8 no
N35 . C45 . C46 . 106.3(7) yes
N35 . C45 . H451 . 126.6 no
C46 . C45 . H451 . 127.1 no
N23 . C46 . C45 . 107.0(7) yes
N23 . C46 . H461 . 126.0 no
C45 . C46 . H461 . 126.9 no
C20 . C47 . H471 . 109.4 no
C20 . C47 . H472 . 110.1 no
H471 . C47 . H472 . 108.9 no
C20 . C47 . H473 . 109.7 no
H471 . C47 . H473 . 109.5 no
H472 . C47 . H473 . 109.3 no
Ta1 . C48 . C49 . 124.2(5) yes
Ta1 . C48 . H482 . 105.6 no
C49 . C48 . H482 . 105.6 no
Ta1 . C48 . H481 . 105.4 no
C49 . C48 . H481 . 106.3 no
H482 . C48 . H481 . 109.2 no
C48 . C49 . C50 . 110.3(6) yes
C48 . C49 . C51 . 111.0(6) yes
C50 . C49 . C51 . 108.9(7) yes
C48 . C49 . C52 . 109.4(6) yes
C50 . C49 . C52 . 108.6(7) yes
C51 . C49 . C52 . 108.5(7) yes
C49 . C50 . H502 . 110.3 no
C49 . C50 . H501 . 109.3 no
H502 . C50 . H501 . 108.9 no
C49 . C50 . H503 . 109.6 no
H502 . C50 . H503 . 109.3 no
H501 . C50 . H503 . 109.5 no
C49 . C51 . H513 . 110.1 no
C49 . C51 . H511 . 109.9 no
H513 . C51 . H511 . 109.7 no
C49 . C51 . H512 . 108.9 no
H513 . C51 . H512 . 109.1 no
H511 . C51 . H512 . 109.1 no
C49 . C52 . H521 . 110.3 no
C49 . C52 . H522 . 109.8 no
H521 . C52 . H522 . 108.8 no
C49 . C52 . H523 . 110.3 no
H521 . C52 . H523 . 108.5 no
H522 . C52 . H523 . 109.1 no
Ta1 . C53 . C54 . 123.3(4) yes
Ta1 . C53 . H532 . 106.4 no
C54 . C53 . H532 . 108.0 no
Ta1 . C53 . H531 . 104.9 no
C54 . C53 . H531 . 105.2 no
H532 . C53 . H531 . 108.4 no
C53 . C54 . C55 . 111.8(6) yes
C53 . C54 . C56 . 110.6(6) yes
C55 . C54 . C56 . 110.1(7) yes
C53 . C54 . C57 . 107.8(6) yes
C55 . C54 . C57 . 108.0(6) yes
C56 . C54 . C57 . 108.5(7) yes
C54 . C55 . H552 . 109.5 no
C54 . C55 . H553 . 109.7 no
H552 . C55 . H553 . 109.3 no
C54 . C55 . H551 . 109.2 no
H552 . C55 . H551 . 109.8 no
H553 . C55 . H551 . 109.3 no
C54 . C56 . H561 . 108.9 no
C54 . C56 . H563 . 109.0 no
H561 . C56 . H563 . 109.5 no
C54 . C56 . H562 . 109.3 no
H561 . C56 . H562 . 110.0 no
H563 . C56 . H562 . 110.1 no
C54 . C57 . H572 . 108.4 no
C54 . C57 . H571 . 109.9 no
H572 . C57 . H571 . 109.7 no
C54 . C57 . H573 . 109.3 no
H572 . C57 . H573 . 109.7 no
H571 . C57 . H573 . 109.8 no
Ta1 . C58 . C59 . 122.2(5) yes
Ta1 . C58 . H582 . 106.6 no
C59 . C58 . H582 . 106.7 no
Ta1 . C58 . H581 . 106.0 no
C59 . C58 . H581 . 106.2 no
H582 . C58 . H581 . 108.8 no
C58 . C59 . C60 . 110.7(6) yes
C58 . C59 . C61 . 109.3(6) yes
C60 . C59 . C61 . 108.2(7) yes
C58 . C59 . C62 . 111.3(6) yes
C60 . C59 . C62 . 108.5(6) yes
C61 . C59 . C62 . 108.8(8) yes
C59 . C60 . H602 . 109.2 no
C59 . C60 . H603 . 109.4 no
H602 . C60 . H603 . 109.0 no
C59 . C60 . H601 . 110.1 no
H602 . C60 . H601 . 109.3 no
H603 . C60 . H601 . 109.8 no
C59 . C61 . H611 . 109.4 no
C59 . C61 . H613 . 109.7 no
H611 . C61 . H613 . 109.4 no
C59 . C61 . H612 . 109.2 no
H611 . C61 . H612 . 109.6 no
H613 . C61 . H612 . 109.4 no
C59 . C62 . H622 . 109.8 no
C59 . C62 . H621 . 109.3 no
H622 . C62 . H621 . 108.9 no
C59 . C62 . H623 . 110.1 no
H622 . C62 . H623 . 109.5 no
H621 . C62 . H623 . 109.2 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C8 . H82 . O14 . 125 0.96 2.54 3.183(14) yes
C28 . H281 . C42 . 159 0.98 2.56 3.498(14) yes



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
3 2 1 x .
0 4 3 x .
5 2 1 x .
# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
# looking for PLATON_SQD.SQF 

# SQUEEZE RESULTS (Version =  30118) 
# Note: Data are Listed for all Voids in the P1 Unit Cell 
# i.e. Centre of Gravity, Solvent Accessible Volume, 
# Recovered number of Electrons in the Void and 
# Details about the Squeezed Material 
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 442 113 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
# end of PLATON_SQD.SQF 
_chemical_properties_physical    Air-sensitive,Moisture-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_rs273
_database_code_depnum_ccdc_archive 'CCDC 1980993'
loop_
_audit_author_name
_audit_author_address
'Erwann Jeanneau'
;Universite de Lyon
France
;
_audit_update_record             
;
2020-01-30 deposited with the CCDC.	2020-02-19 downloaded from the CCDC.
;
_audit_creation_date             2019-05-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H81 N2 O5 Si Ta, C12 H28 O4 Si'
_chemical_formula_sum            'C55 H111 N2 O9 Si2 Ta'
_chemical_formula_weight         1181.58
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C55 H109 N2 O9 Si2 Ta'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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                   9.7495(4)
_cell_length_b                   16.7483(7)
_cell_length_c                   21.3697(8)
_cell_angle_alpha                95.525(3)
_cell_angle_beta                 102.339(3)
_cell_angle_gamma                93.414(3)
_cell_volume                     3381.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    31353
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      29.8360
_cell_measurement_theta_min      3.8700
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.707
_exptl_absorpt_correction_T_max  0.882
_exptl_absorpt_correction_T_min  0.585
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1256
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 24 -2 0.1762
2 -24 2 0.1762
-14 1 4 0.1768
14 -1 -4 0.1768
0 3 29 0.0617
0 -3 -29 0.0617
7 18 -15 0.2301
-7 -18 15 0.2301
6 18 7 0.1574
-6 -18 -7 0.1574

_exptl_crystal_size_max          0.402
_exptl_crystal_size_mid          0.354
_exptl_crystal_size_min          0.123
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.9919 23.8441 -1.9992 -0.5704 0.3557 -0.7585
1.9919 -23.8441 1.9992 0.5704 -0.3557 0.7585
-13.9297 1.0042 3.9994 -0.7082 0.4503 0.5752
13.9297 -1.0042 -3.9994 0.7082 -0.4503 -0.5752
0.0177 2.8793 28.8935 0.5240 0.8446 -0.1760
-0.0177 -2.8793 -28.8935 -0.5240 -0.8446 0.1760
6.9567 17.9145 -14.9590 -0.2285 -0.3025 -0.9131
-6.9567 -17.9145 14.9590 0.2285 0.3025 0.9131
5.9750 17.8405 6.9620 0.1538 0.3269 -0.9215
-5.9750 -17.8405 -6.9620 -0.1538 -0.3269 0.9215

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.901
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            90751
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.901
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.014
_diffrn_reflns_theta_min         2.965
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4685
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -43.00  65.00   1.00    4.24    --  -10.87  77.00 -30.00  108
  2  ω    -39.00  62.00   1.00    4.24    --  -10.87  57.00 120.00  101
  3  ω    -35.00  64.00   1.00    4.24    --  -10.87  37.00 -90.00   99
  4  ω    -85.00  13.00   1.00    4.24    --  -10.87 -37.00-150.00   98
  5  ω    -80.00 -10.00   1.00    4.24    --  -10.87 146.00  20.64   70
  6  ω     -4.00  53.00   1.00    4.24    --   11.65 -99.00-180.00   57
  7  ω    -45.00   2.00   1.00    4.24    --   11.65 126.00  92.00   47
  8  ω    -84.00  17.00   1.00    4.24    --  -10.87 -57.00 120.00  101
  9  ω    -85.00  13.00   1.00    4.24    --  -10.87 -37.00 -60.00   98
 10  ω    -68.00   2.00   1.00    4.24    --  -10.87 126.00-131.95   70
 11  ω    -67.00   3.00   1.00    4.24    --  -10.87 125.00 -26.68   70
 12  ω     -4.00  53.00   1.00    4.24    --   11.65 -99.00 -90.00   57
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0552715000
_diffrn_orient_matrix_UB_12      -0.0176392000
_diffrn_orient_matrix_UB_13      0.0198581000
_diffrn_orient_matrix_UB_21      -0.0232626000
_diffrn_orient_matrix_UB_22      0.0152973000
_diffrn_orient_matrix_UB_23      0.0277204000
_diffrn_orient_matrix_UB_31      -0.0445866000
_diffrn_orient_matrix_UB_32      -0.0357432000
_diffrn_orient_matrix_UB_33      -0.0025010000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15596
_reflns_number_total             17805
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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         1.788
_refine_diff_density_min         -2.688
_refine_diff_density_rms         0.174
_refine_ls_extinction_coef       0.00287(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         17805
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0473
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0187P)²+20.3888P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1123
_refine_special_details          ?
_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, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C5) \\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.06
Uanis(C5) = Uanis(C4)
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C6(H6A,H6B), C11(H11A,H11B), C30(H30A,H30B)
3.b Aromatic/amide H refined with riding coordinates:
 C31(H31), C32(H32), C36(H36), C38(H38)
3.c Idealised Me refined as rotating group:
 C01O(H01A,H01B,H01C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C),
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C24(H24A,
 H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C),
 C29(H29A,H29B,H29C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,
 H42C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C48(H48A,
 H48B,H48C), C49(H49A,H49B,H49C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C),
 C53(H53A,H53B,H53C), C54(H54A,H54B,H54C)
3.d Idealised tetrahedral OH refined as rotating group:
 O9(H9)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.40565(2) 0.73656(2) 0.47552(2) 0.01303(6) Uani 1 1 d . . . . .
Si1 Si 0.40845(12) 0.73390(6) 0.31008(5) 0.0165(2) Uani 1 1 d . . . . .
O1 O 0.4080(3) 0.73270(17) 0.38561(13) 0.0174(5) Uani 1 1 d . . . . .
O2 O 0.5313(3) 0.79897(19) 0.30334(16) 0.0285(7) Uani 1 1 d . . . . .
O3 O 0.4330(4) 0.64532(19) 0.27930(17) 0.0303(7) Uani 1 1 d . . . . .
O4 O 0.2572(3) 0.75914(19) 0.27334(15) 0.0276(7) Uani 1 1 d . . . . .
O5 O 0.4051(3) 0.73872(15) 0.56372(12) 0.0143(5) Uani 1 1 d . . . . .
N1 N 0.4336(3) 0.8291(2) 0.73057(16) 0.0179(7) Uani 1 1 d . . . . .
N2 N 0.4679(3) 0.8264(2) 0.83181(16) 0.0182(7) Uani 1 1 d . . . . .
C1 C 0.6128(4) 0.6942(2) 0.49313(18) 0.0133(7) Uani 1 1 d . . . . .
H1A H 0.619038 0.661905 0.528811 0.016 Uiso 1 1 calc R . . . .
H1B H 0.616961 0.657726 0.455585 0.016 Uiso 1 1 calc R . . . .
C01O C 0.0846(6) 0.6453(4) 0.2594(3) 0.0533(17) Uani 1 1 d . . . . .
H01A H 0.157736 0.608990 0.264826 0.080 Uiso 1 1 calc GR . . . .
H01B H 0.001283 0.618703 0.230944 0.080 Uiso 1 1 calc GR . . . .
H01C H 0.064265 0.661850 0.300477 0.080 Uiso 1 1 calc GR . . . .
C2 C 0.7492(4) 0.7521(2) 0.5083(2) 0.0187(8) Uani 1 1 d . . . . .
C3 C 0.7471(4) 0.8063(3) 0.4546(2) 0.0211(8) Uani 1 1 d . . . . .
H3A H 0.741048 0.773656 0.414430 0.032 Uiso 1 1 calc GR . . . .
H3B H 0.831862 0.841613 0.464281 0.032 Uiso 1 1 calc GR . . . .
H3C H 0.667002 0.837548 0.451240 0.032 Uiso 1 1 calc GR . . . .
C4 C 0.8771(4) 0.7026(2) 0.5126(2) 0.0184(5) Uani 1 1 d . . . . .
H4A H 0.881790 0.669886 0.547408 0.028 Uiso 1 1 calc GR . . . .
H4B H 0.961291 0.738210 0.520358 0.028 Uiso 1 1 calc GR . . . .
H4C H 0.868419 0.668723 0.472899 0.028 Uiso 1 1 calc GR . . . .
C5 C 0.7681(4) 0.8005(2) 0.57277(19) 0.0184(5) Uani 1 1 d . U . . .
H5A H 0.690929 0.833602 0.572401 0.028 Uiso 1 1 calc GR . . . .
H5B H 0.854886 0.833980 0.581694 0.028 Uiso 1 1 calc GR . . . .
H5C H 0.770442 0.764816 0.605507 0.028 Uiso 1 1 calc GR . . . .
C6 C 0.3809(4) 0.8644(2) 0.4787(2) 0.0177(7) Uani 1 1 d . . . . .
H6A H 0.435104 0.888437 0.520496 0.021 Uiso 1 1 calc R . . . .
H6B H 0.428318 0.883986 0.446959 0.021 Uiso 1 1 calc R . . . .
C7 C 0.2372(4) 0.9020(2) 0.46868(19) 0.0168(7) Uani 1 1 d . . . . .
C8 C 0.2582(5) 0.9903(3) 0.4575(2) 0.0273(9) Uani 1 1 d . . . . .
H8A H 0.326275 1.018484 0.493122 0.041 Uiso 1 1 calc GR . . . .
H8B H 0.170216 1.014340 0.453710 0.041 Uiso 1 1 calc GR . . . .
H8C H 0.291201 0.993547 0.418474 0.041 Uiso 1 1 calc GR . . . .
C9 C 0.1741(5) 0.8977(3) 0.5280(2) 0.0269(9) Uani 1 1 d . . . . .
H9A H 0.164836 0.842713 0.536762 0.040 Uiso 1 1 calc GR . . . .
H9B H 0.083066 0.918437 0.520044 0.040 Uiso 1 1 calc GR . . . .
H9C H 0.234877 0.929179 0.564409 0.040 Uiso 1 1 calc GR . . . .
C10 C 0.1349(4) 0.8569(2) 0.4097(2) 0.0232(9) Uani 1 1 d . . . . .
H10A H 0.178316 0.854648 0.373367 0.035 Uiso 1 1 calc GR . . . .
H10B H 0.050691 0.884557 0.400371 0.035 Uiso 1 1 calc GR . . . .
H10C H 0.111571 0.803229 0.418517 0.035 Uiso 1 1 calc GR . . . .
C11 C 0.2212(4) 0.6518(2) 0.45075(19) 0.0172(7) Uani 1 1 d . . . . .
H11A H 0.166004 0.664615 0.482609 0.021 Uiso 1 1 calc R . . . .
H11B H 0.166585 0.664803 0.409997 0.021 Uiso 1 1 calc R . . . .
C12 C 0.2254(4) 0.5593(2) 0.4441(2) 0.0185(8) Uani 1 1 d . . . . .
C13 C 0.3159(5) 0.5321(2) 0.3972(2) 0.0227(8) Uani 1 1 d . . . . .
H13A H 0.281080 0.551313 0.356297 0.034 Uiso 1 1 calc GR . . . .
H13B H 0.311926 0.474410 0.391681 0.034 Uiso 1 1 calc GR . . . .
H13C H 0.411642 0.553583 0.414022 0.034 Uiso 1 1 calc GR . . . .
C14 C 0.0747(5) 0.5209(2) 0.4187(2) 0.0243(9) Uani 1 1 d . . . . .
H14A H 0.016938 0.538457 0.447656 0.036 Uiso 1 1 calc GR . . . .
H14B H 0.075150 0.463404 0.415571 0.036 Uiso 1 1 calc GR . . . .
H14C H 0.037671 0.536950 0.376810 0.036 Uiso 1 1 calc GR . . . .
C15 C 0.2852(5) 0.5305(3) 0.5092(2) 0.0249(9) Uani 1 1 d . . . . .
H15A H 0.379152 0.555031 0.525871 0.037 Uiso 1 1 calc GR . . . .
H15B H 0.287128 0.473068 0.504129 0.037 Uiso 1 1 calc GR . . . .
H15C H 0.226962 0.545434 0.538740 0.037 Uiso 1 1 calc GR . . . .
C16 C 0.1326(5) 0.7182(3) 0.2309(2) 0.0295(10) Uani 1 1 d . . . . .
C17 C 0.1620(8) 0.6942(5) 0.1656(3) 0.063(2) Uani 1 1 d . . . . .
H17A H 0.195869 0.741011 0.148985 0.095 Uiso 1 1 calc GR . . . .
H17B H 0.076807 0.670514 0.136770 0.095 Uiso 1 1 calc GR . . . .
H17C H 0.231877 0.655930 0.169387 0.095 Uiso 1 1 calc GR . . . .
C18 C 0.0233(7) 0.7786(4) 0.2276(4) 0.066(2) Uani 1 1 d . . . . .
H18A H 0.007734 0.792937 0.269955 0.100 Uiso 1 1 calc GR . . . .
H18B H -0.063280 0.755393 0.199578 0.100 Uiso 1 1 calc GR . . . .
H18C H 0.055768 0.825812 0.211119 0.100 Uiso 1 1 calc GR . . . .
C19 C 0.5491(5) 0.6055(3) 0.2617(2) 0.0281(10) Uani 1 1 d . . . . .
C20 C 0.5919(7) 0.6432(4) 0.2068(3) 0.0496(16) Uani 1 1 d . . . . .
H20A H 0.510734 0.643757 0.172360 0.074 Uiso 1 1 calc GR . . . .
H20B H 0.660691 0.612453 0.191651 0.074 Uiso 1 1 calc GR . . . .
H20C H 0.631555 0.697320 0.221450 0.074 Uiso 1 1 calc GR . . . .
C21 C 0.6690(7) 0.6090(4) 0.3196(3) 0.0526(16) Uani 1 1 d . . . . .
H21A H 0.701317 0.664122 0.334823 0.079 Uiso 1 1 calc GR . . . .
H21B H 0.744809 0.581231 0.307951 0.079 Uiso 1 1 calc GR . . . .
H21C H 0.637450 0.583754 0.353106 0.079 Uiso 1 1 calc GR . . . .
C22 C 0.4898(6) 0.5184(3) 0.2400(3) 0.0428(13) Uani 1 1 d . . . . .
H22A H 0.460314 0.495615 0.274985 0.064 Uiso 1 1 calc GR . . . .
H22B H 0.561235 0.487794 0.226998 0.064 Uiso 1 1 calc GR . . . .
H22C H 0.410550 0.516889 0.204258 0.064 Uiso 1 1 calc GR . . . .
C23 C 0.5400(5) 0.8767(3) 0.2798(2) 0.0287(10) Uani 1 1 d . . . . .
C24 C 0.4726(7) 0.8694(4) 0.2086(3) 0.0448(14) Uani 1 1 d . . . . .
H24A H 0.513180 0.827868 0.186132 0.067 Uiso 1 1 calc GR . . . .
H24B H 0.488627 0.919686 0.192163 0.067 Uiso 1 1 calc GR . . . .
H24C H 0.373061 0.856100 0.202350 0.067 Uiso 1 1 calc GR . . . .
C25 C 0.4697(7) 0.9359(3) 0.3180(3) 0.0424(13) Uani 1 1 d . . . . .
H25A H 0.372091 0.917828 0.312511 0.064 Uiso 1 1 calc GR . . . .
H25B H 0.477054 0.987826 0.302880 0.064 Uiso 1 1 calc GR . . . .
H25C H 0.515160 0.939727 0.362801 0.064 Uiso 1 1 calc GR . . . .
C26 C 0.6968(6) 0.9007(4) 0.2913(3) 0.0484(15) Uani 1 1 d . . . . .
H26A H 0.738166 0.903943 0.336577 0.073 Uiso 1 1 calc GR . . . .
H26B H 0.711006 0.952088 0.276327 0.073 Uiso 1 1 calc GR . . . .
H26C H 0.740440 0.861083 0.268318 0.073 Uiso 1 1 calc GR . . . .
C27 C 0.3994(4) 0.7345(2) 0.63003(18) 0.0147(7) Uani 1 1 d . . . . .
C28 C 0.2482(5) 0.7098(3) 0.6319(2) 0.0240(9) Uani 1 1 d . . . . .
H28A H 0.188755 0.750361 0.615817 0.036 Uiso 1 1 calc GR . . . .
H28B H 0.242161 0.703906 0.675481 0.036 Uiso 1 1 calc GR . . . .
H28C H 0.217914 0.659523 0.605520 0.036 Uiso 1 1 calc GR . . . .
C29 C 0.4968(5) 0.6721(3) 0.6563(2) 0.0250(9) Uani 1 1 d . . . . .
H29A H 0.461407 0.619894 0.634209 0.037 Uiso 1 1 calc GR . . . .
H29B H 0.500967 0.671794 0.701557 0.037 Uiso 1 1 calc GR . . . .
H29C H 0.589461 0.685260 0.649687 0.037 Uiso 1 1 calc GR . . . .
C30 C 0.4501(4) 0.8189(2) 0.66423(19) 0.0182(8) Uani 1 1 d . . . . .
H30A H 0.548763 0.829853 0.663894 0.022 Uiso 1 1 calc R . . . .
H30B H 0.397675 0.857985 0.640446 0.022 Uiso 1 1 calc R . . . .
C31 C 0.3084(4) 0.8467(3) 0.7483(2) 0.0220(8) Uani 1 1 d . . . . .
H31 H 0.225575 0.857946 0.720976 0.026 Uiso 1 1 calc R . . . .
C32 C 0.3300(4) 0.8445(3) 0.8119(2) 0.0224(8) Uani 1 1 d . . . . .
H32 H 0.265305 0.853276 0.837602 0.027 Uiso 1 1 calc R . . . .
C33 C 0.5346(4) 0.8164(2) 0.78228(19) 0.0182(8) Uani 1 1 d . . . . .
C34 C 0.5325(4) 0.8174(3) 0.89787(19) 0.0181(8) Uani 1 1 d . . . . .
C35 C 0.5454(4) 0.7402(3) 0.9159(2) 0.0220(8) Uani 1 1 d . . . . .
C36 C 0.6056(5) 0.7330(3) 0.9802(2) 0.0265(9) Uani 1 1 d . . . . .
H36 H 0.614047 0.681998 0.993634 0.032 Uiso 1 1 calc R . . . .
C37 C 0.6532(5) 0.7998(3) 1.0247(2) 0.0284(10) Uani 1 1 d . . . . .
C38 C 0.6385(5) 0.8757(3) 1.0046(2) 0.0276(10) Uani 1 1 d . . . . .
H38 H 0.670468 0.920758 1.034293 0.033 Uiso 1 1 calc R . . . .
C39 C 0.5774(4) 0.8864(3) 0.9412(2) 0.0225(8) Uani 1 1 d . . . . .
C40 C 0.4990(6) 0.6671(3) 0.8680(2) 0.0334(11) Uani 1 1 d . . . . .
H40A H 0.403540 0.670389 0.845386 0.050 Uiso 1 1 calc GR . . . .
H40B H 0.504484 0.619740 0.890180 0.050 Uiso 1 1 calc GR . . . .
H40C H 0.559123 0.664216 0.837838 0.050 Uiso 1 1 calc GR . . . .
C41 C 0.7256(6) 0.7898(4) 1.0928(2) 0.0434(13) Uani 1 1 d . . . . .
H41A H 0.824865 0.787508 1.095489 0.065 Uiso 1 1 calc GR . . . .
H41B H 0.687891 0.740870 1.105018 0.065 Uiso 1 1 calc GR . . . .
H41C H 0.710409 0.834654 1.121317 0.065 Uiso 1 1 calc GR . . . .
C42 C 0.5624(5) 0.9687(3) 0.9201(2) 0.0312(10) Uani 1 1 d . . . . .
H42A H 0.609980 0.974286 0.885630 0.047 Uiso 1 1 calc GR . . . .
H42B H 0.603342 1.008392 0.955762 0.047 Uiso 1 1 calc GR . . . .
H42C H 0.464393 0.976240 0.905534 0.047 Uiso 1 1 calc GR . . . .
Si2 Si 0.96252(11) 0.79907(7) 0.83843(5) 0.0176(2) Uani 1 1 d . . . . .
O6 O 1.0407(3) 0.71876(17) 0.82228(13) 0.0186(6) Uani 1 1 d . . . . .
O7 O 0.9842(3) 0.86234(17) 0.78699(14) 0.0195(6) Uani 1 1 d . . . . .
O8 O 1.0507(3) 0.84195(18) 0.90791(15) 0.0251(6) Uani 1 1 d . . . . .
O9 O 0.8015(3) 0.7741(2) 0.83778(17) 0.0294(7) Uani 1 1 d . . . . .
H9 H 0.750292 0.795197 0.809469 0.044 Uiso 1 1 calc GR . . . .
C43 C 0.9604(4) 0.9468(2) 0.7882(2) 0.0205(8) Uani 1 1 d . . . . .
C44 C 1.0927(5) 0.9962(3) 0.8270(2) 0.0281(10) Uani 1 1 d . . . . .
H44A H 1.112156 0.982535 0.870448 0.042 Uiso 1 1 calc GR . . . .
H44B H 1.078493 1.052475 0.827224 0.042 Uiso 1 1 calc GR . . . .
H44C H 1.170856 0.984839 0.807776 0.042 Uiso 1 1 calc GR . . . .
C45 C 0.8357(5) 0.9654(3) 0.8177(3) 0.0300(10) Uani 1 1 d . . . . .
H45A H 0.752939 0.933499 0.793544 0.045 Uiso 1 1 calc GR . . . .
H45B H 0.820720 1.021481 0.816792 0.045 Uiso 1 1 calc GR . . . .
H45C H 0.854650 0.953100 0.861570 0.045 Uiso 1 1 calc GR . . . .
C46 C 1.0825(5) 0.8149(3) 0.9707(2) 0.0257(9) Uani 1 1 d . . . . .
C47 C 1.2361(5) 0.7982(4) 0.9845(3) 0.0401(12) Uani 1 1 d . . . . .
H47A H 1.250589 0.756062 0.953451 0.060 Uiso 1 1 calc GR . . . .
H47B H 1.262565 0.781941 1.027023 0.060 Uiso 1 1 calc GR . . . .
H47C H 1.292787 0.846150 0.981877 0.060 Uiso 1 1 calc GR . . . .
C48 C 1.0569(6) 0.8840(4) 1.0174(3) 0.0428(13) Uani 1 1 d . . . . .
H48A H 1.112565 0.931658 1.013193 0.064 Uiso 1 1 calc GR . . . .
H48B H 1.083063 0.870367 1.060703 0.064 Uiso 1 1 calc GR . . . .
H48C H 0.958946 0.893703 1.007652 0.064 Uiso 1 1 calc GR . . . .
C49 C 0.9901(5) 0.7401(3) 0.9743(2) 0.0334(11) Uani 1 1 d . . . . .
H49A H 0.892848 0.750843 0.962791 0.050 Uiso 1 1 calc GR . . . .
H49B H 1.011177 0.725299 1.017455 0.050 Uiso 1 1 calc GR . . . .
H49C H 1.007872 0.696782 0.945053 0.050 Uiso 1 1 calc GR . . . .
C50 C 0.9875(5) 0.6496(3) 0.7761(2) 0.0229(8) Uani 1 1 d . . . . .
C51 C 1.1144(5) 0.6034(3) 0.7703(2) 0.0311(10) Uani 1 1 d . . . . .
H51A H 1.182153 0.637237 0.756220 0.047 Uiso 1 1 calc GR . . . .
H51B H 1.085084 0.556598 0.739587 0.047 Uiso 1 1 calc GR . . . .
H51C H 1.156271 0.587156 0.811533 0.047 Uiso 1 1 calc GR . . . .
C52 C 0.9196(5) 0.6766(3) 0.7118(2) 0.0323(11) Uani 1 1 d . . . . .
H52A H 0.839199 0.705213 0.716349 0.048 Uiso 1 1 calc GR . . . .
H52B H 0.890254 0.630420 0.680457 0.048 Uiso 1 1 calc GR . . . .
H52C H 0.986414 0.711361 0.697916 0.048 Uiso 1 1 calc GR . . . .
C53 C 0.8835(6) 0.5971(3) 0.8016(3) 0.0399(12) Uani 1 1 d . . . . .
H53A H 0.929281 0.581294 0.842362 0.060 Uiso 1 1 calc GR . . . .
H53B H 0.850881 0.549992 0.771488 0.060 Uiso 1 1 calc GR . . . .
H53C H 0.804893 0.626887 0.806876 0.060 Uiso 1 1 calc GR . . . .
C54 C 0.9323(6) 0.9641(3) 0.7182(2) 0.0339(11) Uani 1 1 d . . . . .
H54A H 1.009605 0.948851 0.699630 0.051 Uiso 1 1 calc GR . . . .
H54B H 0.922290 1.020511 0.716112 0.051 Uiso 1 1 calc GR . . . .
H54C H 0.847165 0.933804 0.694590 0.051 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 O1 1.921(3) . ?
Ta1 O5 1.883(3) . ?
Ta1 C1 2.150(3) . ?
Ta1 C6 2.165(4) . ?
Ta1 C11 2.162(4) . ?
Si1 O1 1.617(3) . ?
Si1 O2 1.610(3) . ?
Si1 O3 1.616(3) . ?
Si1 O4 1.616(3) . ?
O2 C23 1.444(5) . ?
O3 C19 1.446(5) . ?
O4 C16 1.442(5) . ?
O5 C27 1.438(4) . ?
N1 C30 1.456(5) . ?
N1 C31 1.392(5) . ?
N1 C33 1.357(5) . ?
N2 C32 1.382(5) . ?
N2 C33 1.358(5) . ?
N2 C34 1.444(5) . ?
C1 C2 1.554(5) . ?
C01O C16 1.509(7) . ?
C2 C3 1.528(6) . ?
C2 C4 1.528(5) . ?
C2 C5 1.500(6) . ?
C6 C7 1.552(5) . ?
C7 C8 1.530(6) . ?
C7 C9 1.528(6) . ?
C7 C10 1.530(6) . ?
C11 C12 1.547(5) . ?
C12 C13 1.526(6) . ?
C12 C14 1.531(6) . ?
C12 C15 1.526(6) . ?
C16 C17 1.506(8) . ?
C16 C18 1.508(8) . ?
C19 C20 1.505(7) . ?
C19 C21 1.505(8) . ?
C19 C22 1.529(7) . ?
C23 C24 1.513(7) . ?
C23 C25 1.512(7) . ?
C23 C26 1.519(7) . ?
C27 C28 1.517(6) . ?
C27 C29 1.520(6) . ?
C27 C30 1.530(5) . ?
C31 C32 1.336(6) . ?
C34 C35 1.390(6) . ?
C34 C39 1.394(6) . ?
C35 C36 1.395(6) . ?
C35 C40 1.498(6) . ?
C36 C37 1.383(7) . ?
C37 C38 1.386(7) . ?
C37 C41 1.506(6) . ?
C38 C39 1.392(6) . ?
C39 C42 1.497(6) . ?
Si2 O6 1.629(3) . ?
Si2 O7 1.635(3) . ?
Si2 O8 1.623(3) . ?
Si2 O9 1.597(3) . ?
O6 C50 1.440(5) . ?
O7 C43 1.446(5) . ?
O8 C46 1.435(5) . ?
C43 C44 1.523(6) . ?
C43 C45 1.520(6) . ?
C43 C54 1.522(6) . ?
C46 C47 1.512(6) . ?
C46 C48 1.521(7) . ?
C46 C49 1.517(7) . ?
C50 C51 1.519(6) . ?
C50 C52 1.515(6) . ?
C50 C53 1.522(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
O1 Ta1 C1 88.95(13) . . ?
O1 Ta1 C6 89.76(14) . . ?
O1 Ta1 C11 89.15(13) . . ?
O5 Ta1 O1 179.01(11) . . ?
O5 Ta1 C1 90.26(13) . . ?
O5 Ta1 C6 91.15(13) . . ?
O5 Ta1 C11 90.74(13) . . ?
C1 Ta1 C6 120.05(14) . . ?
C1 Ta1 C11 120.26(14) . . ?
C11 Ta1 C6 119.64(15) . . ?
O2 Si1 O1 108.85(17) . . ?
O2 Si1 O3 110.71(18) . . ?
O2 Si1 O4 109.83(17) . . ?
O3 Si1 O1 109.85(17) . . ?
O4 Si1 O1 108.52(16) . . ?
O4 Si1 O3 109.05(18) . . ?
Si1 O1 Ta1 177.29(18) . . ?
C23 O2 Si1 136.8(3) . . ?
C19 O3 Si1 136.6(3) . . ?
C16 O4 Si1 136.1(3) . . ?
C27 O5 Ta1 175.8(2) . . ?
C31 N1 C30 124.0(3) . . ?
C33 N1 C30 124.2(3) . . ?
C33 N1 C31 111.6(3) . . ?
C32 N2 C34 123.5(3) . . ?
C33 N2 C32 112.6(3) . . ?
C33 N2 C34 123.9(3) . . ?
C2 C1 Ta1 122.6(2) . . ?
C3 C2 C1 110.1(3) . . ?
C3 C2 C4 108.7(3) . . ?
C4 C2 C1 109.3(3) . . ?
C5 C2 C1 111.2(3) . . ?
C5 C2 C3 111.5(3) . . ?
C5 C2 C4 106.0(3) . . ?
C7 C6 Ta1 124.6(3) . . ?
C8 C7 C6 109.5(3) . . ?
C8 C7 C10 108.8(3) . . ?
C9 C7 C6 110.6(3) . . ?
C9 C7 C8 108.7(3) . . ?
C9 C7 C10 109.3(3) . . ?
C10 C7 C6 109.8(3) . . ?
C12 C11 Ta1 124.4(3) . . ?
C13 C12 C11 111.0(3) . . ?
C13 C12 C14 109.1(3) . . ?
C14 C12 C11 108.4(3) . . ?
C15 C12 C11 110.7(3) . . ?
C15 C12 C13 108.7(3) . . ?
C15 C12 C14 108.9(4) . . ?
O4 C16 C01O 110.1(4) . . ?
O4 C16 C17 110.0(5) . . ?
O4 C16 C18 104.8(4) . . ?
C17 C16 C01O 110.6(5) . . ?
C17 C16 C18 111.6(5) . . ?
C18 C16 C01O 109.6(6) . . ?
O3 C19 C20 109.7(4) . . ?
O3 C19 C21 109.8(4) . . ?
O3 C19 C22 104.5(4) . . ?
C20 C19 C22 110.3(4) . . ?
C21 C19 C20 112.3(5) . . ?
C21 C19 C22 110.0(5) . . ?
O2 C23 C24 109.9(4) . . ?
O2 C23 C25 109.5(4) . . ?
O2 C23 C26 104.7(4) . . ?
C24 C23 C26 110.6(5) . . ?
C25 C23 C24 111.3(5) . . ?
C25 C23 C26 110.6(5) . . ?
O5 C27 C28 107.7(3) . . ?
O5 C27 C29 108.2(3) . . ?
O5 C27 C30 105.4(3) . . ?
C28 C27 C29 110.8(3) . . ?
C28 C27 C30 112.8(3) . . ?
C29 C27 C30 111.6(3) . . ?
N1 C30 C27 113.2(3) . . ?
C32 C31 N1 106.9(4) . . ?
C31 C32 N2 106.1(4) . . ?
N1 C33 N2 102.9(3) . . ?
C35 C34 N2 118.6(4) . . ?
C35 C34 C39 122.7(4) . . ?
C39 C34 N2 118.8(4) . . ?
C34 C35 C36 117.5(4) . . ?
C34 C35 C40 121.6(4) . . ?
C36 C35 C40 121.0(4) . . ?
C37 C36 C35 121.8(4) . . ?
C36 C37 C38 118.8(4) . . ?
C36 C37 C41 120.3(5) . . ?
C38 C37 C41 120.8(5) . . ?
C37 C38 C39 121.8(4) . . ?
C34 C39 C42 121.3(4) . . ?
C38 C39 C34 117.4(4) . . ?
C38 C39 C42 121.3(4) . . ?
O6 Si2 O7 108.12(15) . . ?
O8 Si2 O6 106.44(16) . . ?
O8 Si2 O7 105.14(16) . . ?
O9 Si2 O6 109.44(17) . . ?
O9 Si2 O7 114.10(16) . . ?
O9 Si2 O8 113.19(18) . . ?
C50 O6 Si2 128.8(3) . . ?
C43 O7 Si2 129.7(3) . . ?
C46 O8 Si2 132.4(3) . . ?
O7 C43 C44 109.0(3) . . ?
O7 C43 C45 111.3(3) . . ?
O7 C43 C54 105.6(3) . . ?
C45 C43 C44 109.8(4) . . ?
C45 C43 C54 110.7(4) . . ?
C54 C43 C44 110.4(4) . . ?
O8 C46 C47 106.9(4) . . ?
O8 C46 C48 106.1(4) . . ?
O8 C46 C49 111.8(4) . . ?
C47 C46 C48 110.9(4) . . ?
C47 C46 C49 110.7(4) . . ?
C49 C46 C48 110.2(4) . . ?
O6 C50 C51 105.8(3) . . ?
O6 C50 C52 109.8(3) . . ?
O6 C50 C53 109.6(4) . . ?
C51 C50 C53 109.3(4) . . ?
C52 C50 C51 110.7(4) . . ?
C52 C50 C53 111.4(4) . . ?

_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 -0.505 0.500 0.000 341.5 74.7 ?

_olex2_date_sample_data_collection 2019-05-23
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a nylon loop in perfluoroether oil'
_olex2_submission_original_sample_id RS2773
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.216
_oxdiff_exptl_absorpt_empirical_full_min 0.850
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
