# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018

####################################################################### 
# 
# 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_new
_database_code_depnum_ccdc_archive 'CCDC 1587289'
_audit_update_record             
;
2017-11-23 deposited with the CCDC.
2018-05-21 downloaded from the CCDC.
;

_audit_creation_date             2015-03-13T10:10:46-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C52 H42 Cr2 N8 O31.50 Ta2'
_chemical_formula_weight         1748.84

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

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

_cell_length_a                   20.224(5)
_cell_length_b                   17.273(5)
_cell_length_c                   18.775(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 115.430(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     5923(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    42339
_cell_measurement_theta_min      3.5189
_cell_measurement_theta_max      75.7442

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_crystal_description       polyhedra
_exptl_crystal_density_diffrn    1.961
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3424
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    10.485
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.45287
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     1.54179
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 10.4323
_diffrn_orient_matrix_ub_11      -0.0514587
_diffrn_orient_matrix_ub_12      0.0733517
_diffrn_orient_matrix_ub_13      -0.0160967
_diffrn_orient_matrix_ub_21      0.0654449
_diffrn_orient_matrix_ub_22      0.0409402
_diffrn_orient_matrix_ub_23      0.0656727
_diffrn_orient_matrix_ub_31      0.036385
_diffrn_orient_matrix_ub_32      0.029977
_diffrn_orient_matrix_ub_33      -0.0504275
_diffrn_measurement_device_type  'Xcalibur, Ruby, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_number            69042
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.52
_diffrn_reflns_theta_max         75.92
_diffrn_reflns_theta_full        75.92
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_reflns_number_total             12277
_reflns_number_gt                12035
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'VESTA (Momma, Izumi, 2011)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'


#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0495P)²+24.6997P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         12277
_refine_ls_number_parameters     899
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0371
_refine_ls_wR_factor_ref         0.0986
_refine_ls_wR_factor_gt          0.0981
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_restrained_S_all      1.07
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.294
_refine_diff_density_min         -1.542
_refine_diff_density_rms         0.129

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ta Ta -5.7959 5.2718 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9870(3) -0.2561(3) 0.8434(3) 0.0286(9) Uani 1 1 d . . .
H1 H 0.9695 -0.2829 0.8761 0.034 Uiso 1 1 calc R . .
C2 C 1.0619(3) -0.2521(3) 0.8663(3) 0.0350(10) Uani 1 1 d . . .
H2 H 1.0953 -0.2755 0.914 0.042 Uiso 1 1 calc R . .
C3 C 1.0870(3) -0.2129(3) 0.8180(3) 0.0395(12) Uani 1 1 d . . .
H3 H 1.138 -0.2098 0.832 0.047 Uiso 1 1 calc R . .
C4 C 1.0369(3) -0.1786(3) 0.7491(3) 0.0348(10) Uani 1 1 d . . .
H4 H 1.0531 -0.151 0.7157 0.042 Uiso 1 1 calc R . .
C5 C 0.9632(2) -0.1852(3) 0.7297(3) 0.0245(8) Uani 1 1 d . . .
C6 C 0.9054(2) -0.1533(2) 0.6562(2) 0.0231(8) Uani 1 1 d . . .
C7 C 0.9197(3) -0.1129(3) 0.6005(3) 0.0304(9) Uani 1 1 d . . .
H7 H 0.9686 -0.1031 0.6087 0.037 Uiso 1 1 calc R . .
C8 C 0.8616(3) -0.0872(3) 0.5331(3) 0.0339(10) Uani 1 1 d . . .
H8 H 0.8704 -0.0592 0.4944 0.041 Uiso 1 1 calc R . .
C9 C 0.7909(3) -0.1022(3) 0.5220(3) 0.0310(10) Uani 1 1 d . . .
H9 H 0.7504 -0.0846 0.476 0.037 Uiso 1 1 calc R . .
C10 C 0.7802(2) -0.1437(3) 0.5796(3) 0.0261(8) Uani 1 1 d . . .
H10 H 0.7316 -0.1552 0.5717 0.031 Uiso 1 1 calc R . .
C11 C 0.6692(3) -0.2737(3) 0.6281(3) 0.0287(9) Uani 1 1 d . . .
H11 H 0.6883 -0.3152 0.6095 0.034 Uiso 1 1 calc R . .
C12 C 0.5937(3) -0.2639(3) 0.5973(3) 0.0361(11) Uani 1 1 d . . .
H12 H 0.5618 -0.2982 0.558 0.043 Uiso 1 1 calc R . .
C13 C 0.5657(3) -0.2042(3) 0.6243(3) 0.0385(11) Uani 1 1 d . . .
H13 H 0.5142 -0.1965 0.6034 0.046 Uiso 1 1 calc R . .
C14 C 0.6132(3) -0.1552(3) 0.6823(3) 0.0363(11) Uani 1 1 d . . .
H14 H 0.5947 -0.1141 0.7022 0.044 Uiso 1 1 calc R . .
C15 C 0.6880(2) -0.1674(3) 0.7108(3) 0.0265(9) Uani 1 1 d . . .
C16 C 0.7438(2) -0.1189(3) 0.7725(3) 0.0256(9) Uani 1 1 d . . .
C17 C 0.7264(3) -0.0592(3) 0.8111(3) 0.0335(10) Uani 1 1 d . . .
H17 H 0.6769 -0.0456 0.7973 0.04 Uiso 1 1 calc R . .
C18 C 0.7835(3) -0.0200(3) 0.8701(3) 0.0373(11) Uani 1 1 d . . .
H18 H 0.7732 0.02 0.8987 0.045 Uiso 1 1 calc R . .
C19 C 0.8550(3) -0.0386(3) 0.8877(3) 0.0340(10) Uani 1 1 d . . .
H19 H 0.8942 -0.011 0.9273 0.041 Uiso 1 1 calc R . .
C20 C 0.8687(3) -0.0985(2) 0.8465(3) 0.0273(9) Uani 1 1 d . . .
H20 H 0.918 -0.1118 0.8587 0.033 Uiso 1 1 calc R . .
C21 C 0.9378(3) -0.5194(3) 0.5986(3) 0.0277(9) Uani 1 1 d . . .
C22 C 0.9827(2) -0.4819(2) 0.6806(3) 0.0255(9) Uani 1 1 d . . .
C23 C 0.7770(3) -0.5275(3) 0.6739(3) 0.0288(9) Uani 1 1 d . . .
C24 C 0.7142(3) -0.5007(3) 0.5962(3) 0.0306(9) Uani 1 1 d . . .
C25 C 0.8092(2) -0.3031(2) 0.4731(2) 0.0224(8) Uani 1 1 d . . .
C26 C 0.8924(2) -0.2988(2) 0.5191(3) 0.0248(8) Uani 1 1 d . . .
C27 C 0.6382(6) -0.8606(3) 0.8471(4) 0.069(2) Uani 1 1 d . . .
H27 H 0.69 -0.8658 0.8689 0.083 Uiso 1 1 calc R . .
C28 C 0.5946(6) -0.9034(4) 0.8807(5) 0.080(3) Uani 1 1 d . . .
H28 H 0.6165 -0.9363 0.9253 0.096 Uiso 1 1 calc R . .
C29 C 0.5199(6) -0.8921(5) 0.8427(6) 0.076(2) Uani 1 1 d . . .
H29 H 0.4912 -0.9201 0.8629 0.091 Uiso 1 1 calc R . .
C30 C 0.4838(6) -0.8472(5) 0.7818(6) 0.081(3) Uani 1 1 d . . .
H30 H 0.4321 -0.8424 0.7593 0.097 Uiso 1 1 calc R . .
C31 C 0.5261(4) -0.8075(4) 0.7526(5) 0.066(2) Uani 1 1 d U . .
C32 C 0.4932(3) -0.7514(5) 0.6890(5) 0.0639(19) Uani 1 1 d U . .
C33 C 0.4164(4) -0.7262(5) 0.6530(5) 0.074(2) Uani 1 1 d U . .
H33 H 0.3799 -0.7484 0.6658 0.088 Uiso 1 1 calc R . .
C34 C 0.4022(5) -0.6665(6) 0.5979(5) 0.081(2) Uani 1 1 d U . .
H34 H 0.3526 -0.6503 0.5711 0.098 Uiso 1 1 calc R . .
C35 C 0.4494(5) -0.6303(6) 0.5790(5) 0.084(3) Uani 1 1 d . . .
H35 H 0.4377 -0.586 0.5458 0.101 Uiso 1 1 calc R . .
C36 C 0.5171(4) -0.6634(5) 0.6122(4) 0.080(3) Uani 1 1 d . . .
H36 H 0.5521 -0.6433 0.5958 0.096 Uiso 1 1 calc R . .
C37 C 0.5950(3) -0.8802(3) 0.6065(3) 0.0315(10) Uani 1 1 d . . .
H37 H 0.5484 -0.8563 0.5898 0.038 Uiso 1 1 calc R . .
C38 C 0.6018(3) -0.9464(3) 0.5678(3) 0.0399(12) Uani 1 1 d . . .
H38 H 0.5603 -0.9679 0.5253 0.048 Uiso 1 1 calc R . .
C39 C 0.6695(4) -0.9799(3) 0.5919(3) 0.0415(13) Uani 1 1 d . . .
H39 H 0.6751 -1.0249 0.5659 0.05 Uiso 1 1 calc R . .
C40 C 0.7292(4) -0.9485(3) 0.6538(3) 0.0418(12) Uani 1 1 d . . .
H40 H 0.7762 -0.9716 0.6711 0.05 Uiso 1 1 calc R . .
C41 C 0.7195(3) -0.8823(3) 0.6906(3) 0.0300(9) Uani 1 1 d . . .
C42 C 0.7786(3) -0.8434(3) 0.7574(3) 0.0315(10) Uani 1 1 d . . .
C43 C 0.8517(3) -0.8648(3) 0.7871(4) 0.0421(12) Uani 1 1 d . . .
H43 H 0.8665 -0.9062 0.764 0.051 Uiso 1 1 calc R . .
C44 C 0.9028(3) -0.8248(4) 0.8510(4) 0.0485(14) Uani 1 1 d . . .
H44 H 0.9532 -0.8381 0.8714 0.058 Uiso 1 1 calc R . .
C45 C 0.8802(3) -0.7660(4) 0.8845(4) 0.0471(14) Uani 1 1 d . . .
H45 H 0.9144 -0.7394 0.9295 0.057 Uiso 1 1 calc R . .
C46 C 0.8061(3) -0.7460(3) 0.8513(4) 0.0430(13) Uani 1 1 d . . .
H46 H 0.7907 -0.7042 0.8735 0.052 Uiso 1 1 calc R . .
C47 C 0.5750(3) -0.4633(3) 0.8942(3) 0.0284(9) Uani 1 1 d . . .
C48 C 0.5153(2) -0.5091(3) 0.8240(3) 0.0262(9) Uani 1 1 d . . .
C49 C 0.6818(3) -0.4619(3) 0.7652(3) 0.0316(10) Uani 1 1 d . . .
C50 C 0.7552(3) -0.4792(2) 0.8340(3) 0.0257(9) Uani 1 1 d . . .
C51 C 0.7224(2) -0.6818(2) 1.0054(2) 0.0243(8) Uani 1 1 d . . .
C52 C 0.6408(2) -0.7026(2) 0.9721(2) 0.0211(8) Uani 1 1 d . . .
N1 N 0.93880(19) -0.2237(2) 0.7769(2) 0.0237(7) Uani 1 1 d . . .
N2 N 0.83630(19) -0.1682(2) 0.6462(2) 0.0213(7) Uani 1 1 d . . .
N3 N 0.71548(19) -0.2261(2) 0.6832(2) 0.0241(7) Uani 1 1 d . . .
N4 N 0.8145(2) -0.1380(2) 0.7902(2) 0.0228(7) Uani 1 1 d . . .
N5 N 0.6028(3) -0.8152(3) 0.7860(3) 0.0454(12) Uani 1 1 d . . .
N6 N 0.5406(2) -0.7216(3) 0.6658(3) 0.0464(12) Uani 1 1 d . . .
N7 N 0.6524(2) -0.8497(2) 0.6664(2) 0.0261(7) Uani 1 1 d . . .
N8 N 0.7561(2) -0.7837(2) 0.7892(2) 0.0305(8) Uani 1 1 d . . .
O1 O 0.83204(17) -0.29750(18) 0.82131(18) 0.0232(6) Uani 1 1 d . . .
O2 O 0.82973(16) -0.32461(17) 0.67574(16) 0.0224(6) Uani 1 1 d . . .
O3 O 0.87072(17) -0.49258(18) 0.56265(18) 0.0262(6) Uani 1 1 d . . .
O4 O 0.9629(2) -0.5689(3) 0.5721(3) 0.0521(11) Uani 1 1 d . . .
O5 O 0.94734(17) -0.42703(18) 0.69709(18) 0.0260(6) Uani 1 1 d . . .
O6 O 1.04509(17) -0.50295(19) 0.7234(2) 0.0325(7) Uani 1 1 d . . .
O7 O 0.83643(18) -0.48783(18) 0.69316(18) 0.0275(6) Uani 1 1 d . . .
O8 O 0.7704(2) -0.58172(19) 0.7138(2) 0.0346(7) Uani 1 1 d . . .
O9 O 0.6544(2) -0.5302(2) 0.5691(2) 0.0441(9) Uani 1 1 d . . .
O10 O 0.73543(17) -0.44359(18) 0.56598(19) 0.0271(6) Uani 1 1 d . . .
O11 O 0.77936(15) -0.34614(17) 0.50794(16) 0.0226(6) Uani 1 1 d . . .
O12 O 0.77566(18) -0.26935(19) 0.41083(18) 0.0285(6) Uani 1 1 d . . .
O13 O 0.93100(19) -0.2651(2) 0.4946(2) 0.0364(8) Uani 1 1 d . . .
O14 O 0.91436(16) -0.33514(18) 0.58602(18) 0.0259(6) Uani 1 1 d . . .
O15 O 0.6749(2) -0.69264(19) 0.6538(2) 0.0359(8) Uani 1 1 d D . .
O16 O 0.65867(15) -0.66598(16) 0.79346(16) 0.0214(6) Uani 1 1 d . . .
O17 O 0.63836(17) -0.49545(17) 0.91909(18) 0.0242(6) Uani 1 1 d . . .
O18 O 0.5609(2) -0.4054(2) 0.9213(3) 0.0439(9) Uani 1 1 d . . .
O19 O 0.45166(18) -0.4894(2) 0.7950(2) 0.0343(7) Uani 1 1 d . . .
O20 O 0.54148(16) -0.57004(18) 0.80312(18) 0.0260(6) Uani 1 1 d . . .
O21 O 0.63072(18) -0.50653(19) 0.76546(19) 0.0296(7) Uani 1 1 d . . .
O22 O 0.6737(2) -0.4115(2) 0.7167(3) 0.0473(10) Uani 1 1 d . . .
O23 O 0.81057(19) -0.44235(19) 0.8464(2) 0.0317(7) Uani 1 1 d . . .
O24 O 0.75192(16) -0.53623(17) 0.87729(17) 0.0239(6) Uani 1 1 d . . .
O25 O 0.73523(15) -0.62989(17) 0.96227(17) 0.0222(6) Uani 1 1 d . . .
O26 O 0.76771(19) -0.7116(2) 1.0640(2) 0.0438(9) Uani 1 1 d . . .
O27 O 0.61744(18) -0.74869(18) 1.00482(18) 0.0280(6) Uani 1 1 d . . .
O28 O 0.60281(16) -0.66562(17) 0.90779(17) 0.0236(6) Uani 1 1 d . . .
O29 O 0.8957(2) -0.6110(2) 0.9979(2) 0.0433(9) Uani 1 1 d D . .
O30 O 0.9117(2) -0.5765(3) 0.8650(3) 0.0487(10) Uani 1 1 d D . .
O31 O 1.0134(3) -0.5617(3) 1.1311(3) 0.0511(10) Uani 1 1 d D . .
O32 O 0.7790(7) -0.8723(6) 0.9989(6) 0.095(5) Uani 0.5 1 d P . .
Cr1 Cr 0.82805(3) -0.23411(4) 0.73270(4) 0.01726(13) Uani 1 1 d . . .
Cr2 Cr 0.64881(3) -0.75190(4) 0.72707(4) 0.01748(13) Uani 1 1 d . . .
Ta1 Ta 0.841518(10) -0.400231(10) 0.615860(10) 0.01806(6) Uani 1 1 d . . .
Ta2 Ta 0.653413(10) -0.589299(10) 0.856425(10) 0.01754(6) Uani 1 1 d . . .
H1A H 0.818(3) -0.276(4) 0.857(4) 0.040(16) Uiso 1 1 d . . .
H1B H 0.817(4) -0.341(5) 0.819(5) 0.07(2) Uiso 1 1 d . . .
H15A H 0.702(3) -0.654(3) 0.674(4) 0.06(2) Uiso 1 1 d D . .
H15B H 0.668(3) -0.710(3) 0.609(2) 0.050(19) Uiso 1 1 d D . .
H29A H 0.932(3) -0.597(4) 1.041(3) 0.075 Uiso 1 1 d D . .
H29B H 0.8511(16) -0.599(4) 0.988(5) 0.075 Uiso 1 1 d D . .
H30A H 0.869(2) -0.564(5) 0.826(3) 0.075 Uiso 1 1 d D . .
H30B H 0.907(4) -0.586(5) 0.909(2) 0.075 Uiso 1 1 d D . .
H31A H 1.005(4) -0.562(4) 1.173(3) 0.075 Uiso 1 1 d D . .
H31B H 1.039(4) -0.523(3) 1.127(4) 0.075 Uiso 1 1 d D . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.333(6) . ?
C1 C2 1.387(7) . ?
C2 C3 1.391(7) . ?
C3 C4 1.388(7) . ?
C4 C5 1.379(6) . ?
C5 N1 1.358(5) . ?
C5 C6 1.479(6) . ?
C6 N2 1.353(5) . ?
C6 C7 1.386(6) . ?
C7 C8 1.379(7) . ?
C8 C9 1.378(7) . ?
C9 C10 1.390(6) . ?
C10 N2 1.344(5) . ?
C11 N3 1.339(6) . ?
C11 C12 1.391(7) . ?
C12 C13 1.374(8) . ?
C13 C14 1.388(8) . ?
C14 C15 1.387(6) . ?
C15 N3 1.361(6) . ?
C15 C16 1.481(7) . ?
C16 N4 1.362(6) . ?
C16 C17 1.391(6) . ?
C17 C18 1.386(8) . ?
C18 C19 1.376(8) . ?
C19 C20 1.390(6) . ?
C20 N4 1.339(6) . ?
C21 O4 1.205(6) . ?
C21 O3 1.313(6) . ?
C21 C22 1.554(6) . ?
C22 O6 1.224(6) . ?
C22 O5 1.303(5) . ?
C23 O8 1.241(6) . ?
C23 O7 1.293(6) . ?
C23 C24 1.538(7) . ?
C24 O9 1.205(6) . ?
C24 O10 1.300(5) . ?
C25 O12 1.219(5) . ?
C25 O11 1.298(5) . ?
C25 C26 1.527(6) . ?
C26 O13 1.213(5) . ?
C26 O14 1.299(5) . ?
C27 N5 1.318(9) . ?
C27 C28 1.485(10) . ?
C28 C29 1.379(13) . ?
C29 C30 1.313(14) . ?
C30 C31 1.380(9) . ?
C31 N5 1.408(9) . ?
C31 C32 1.458(12) . ?
C32 N6 1.316(9) . ?
C32 C33 1.469(10) . ?
C33 C34 1.402(14) . ?
C34 C35 1.311(14) . ?
C35 C36 1.363(10) . ?
C36 N6 1.356(10) . ?
C37 N7 1.329(6) . ?
C37 C38 1.394(7) . ?
C38 C39 1.371(9) . ?
C39 C40 1.378(9) . ?
C40 C41 1.394(7) . ?
C41 N7 1.355(6) . ?
C41 C42 1.470(7) . ?
C42 N8 1.365(6) . ?
C42 C43 1.387(7) . ?
C43 C44 1.384(9) . ?
C44 C45 1.373(8) . ?
C45 C46 1.397(7) . ?
C46 N8 1.339(7) . ?
C47 O18 1.211(6) . ?
C47 O17 1.286(5) . ?
C47 C48 1.566(7) . ?
C48 O19 1.212(6) . ?
C48 O20 1.311(5) . ?
C49 O22 1.219(6) . ?
C49 O21 1.290(6) . ?
C49 C50 1.521(7) . ?
C50 O23 1.220(6) . ?
C50 O24 1.297(5) . ?
C51 O26 1.203(6) . ?
C51 O25 1.308(5) . ?
C51 C52 1.535(6) . ?
C52 O27 1.217(5) . ?
C52 O28 1.289(5) . ?
N1 Cr1 2.035(4) . ?
N2 Cr1 2.049(3) . ?
N3 Cr1 2.061(4) . ?
N4 Cr1 2.061(4) . ?
N5 Cr2 2.042(4) . ?
N6 Cr2 2.055(4) . ?
N7 Cr2 2.056(4) . ?
N8 Cr2 2.048(4) . ?
O1 Cr1 1.964(3) . ?
O2 Ta1 1.805(3) . ?
O2 Cr1 1.902(3) . ?
O3 Ta1 2.097(3) . ?
O5 Ta1 2.078(3) . ?
O7 Ta1 2.130(3) . ?
O10 Ta1 2.077(3) . ?
O11 Ta1 2.091(3) . ?
O14 Ta1 2.111(3) . ?
O15 Cr2 1.960(3) . ?
O16 Ta2 1.809(3) . ?
O16 Cr2 1.893(3) . ?
O17 Ta2 2.100(3) . ?
O20 Ta2 2.071(3) . ?
O21 Ta2 2.121(3) . ?
O24 Ta2 2.072(3) . ?
O25 Ta2 2.087(3) . ?
O28 Ta2 2.136(3) . ?

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
N1 C1 C2 122.1(4) . . ?
C1 C2 C3 118.6(4) . . ?
C4 C3 C2 119.3(5) . . ?
C5 C4 C3 119.0(4) . . ?
N1 C5 C4 121.5(4) . . ?
N1 C5 C6 115.4(4) . . ?
C4 C5 C6 123.1(4) . . ?
N2 C6 C7 121.9(4) . . ?
N2 C6 C5 114.4(4) . . ?
C7 C6 C5 123.7(4) . . ?
C8 C7 C6 118.9(4) . . ?
C9 C8 C7 119.8(4) . . ?
C8 C9 C10 118.5(4) . . ?
N2 C10 C9 122.3(4) . . ?
N3 C11 C12 121.7(5) . . ?
C13 C12 C11 119.4(5) . . ?
C12 C13 C14 119.4(5) . . ?
C15 C14 C13 118.9(5) . . ?
N3 C15 C14 121.5(4) . . ?
N3 C15 C16 114.8(4) . . ?
C14 C15 C16 123.7(4) . . ?
N4 C16 C17 121.8(4) . . ?
N4 C16 C15 115.0(4) . . ?
C17 C16 C15 123.3(4) . . ?
C18 C17 C16 118.0(5) . . ?
C19 C18 C17 120.4(4) . . ?
C18 C19 C20 118.8(5) . . ?
N4 C20 C19 121.9(5) . . ?
O4 C21 O3 124.3(4) . . ?
O4 C21 C22 122.2(4) . . ?
O3 C21 C22 113.5(4) . . ?
O6 C22 O5 125.2(4) . . ?
O6 C22 C21 121.8(4) . . ?
O5 C22 C21 113.0(4) . . ?
O8 C23 O7 124.0(5) . . ?
O8 C23 C24 122.7(4) . . ?
O7 C23 C24 113.3(4) . . ?
O9 C24 O10 126.6(5) . . ?
O9 C24 C23 123.0(4) . . ?
O10 C24 C23 110.4(4) . . ?
O12 C25 O11 124.7(4) . . ?
O12 C25 C26 123.0(4) . . ?
O11 C25 C26 112.4(3) . . ?
O13 C26 O14 126.2(4) . . ?
O13 C26 C25 122.7(4) . . ?
O14 C26 C25 111.1(3) . . ?
N5 C27 C28 117.8(9) . . ?
C29 C28 C27 115.4(8) . . ?
C30 C29 C28 127.5(9) . . ?
C29 C30 C31 115.6(10) . . ?
C30 C31 N5 121.9(9) . . ?
C30 C31 C32 120.9(8) . . ?
N5 C31 C32 117.1(5) . . ?
N6 C32 C31 113.0(6) . . ?
N6 C32 C33 120.5(9) . . ?
C31 C32 C33 126.5(7) . . ?
C34 C33 C32 113.5(8) . . ?
C35 C34 C33 127.5(9) . . ?
C34 C35 C36 112.5(11) . . ?
N6 C36 C35 127.8(10) . . ?
N7 C37 C38 121.3(5) . . ?
C39 C38 C37 118.8(5) . . ?
C38 C39 C40 120.2(5) . . ?
C39 C40 C41 118.8(5) . . ?
N7 C41 C40 120.6(5) . . ?
N7 C41 C42 115.3(4) . . ?
C40 C41 C42 124.1(5) . . ?
N8 C42 C43 121.5(5) . . ?
N8 C42 C41 114.6(4) . . ?
C43 C42 C41 123.9(4) . . ?
C44 C43 C42 119.2(5) . . ?
C45 C44 C43 119.6(5) . . ?
C44 C45 C46 118.9(6) . . ?
N8 C46 C45 122.2(5) . . ?
O18 C47 O17 125.5(5) . . ?
O18 C47 C48 122.5(4) . . ?
O17 C47 C48 112.1(4) . . ?
O19 C48 O20 125.4(5) . . ?
O19 C48 C47 121.4(4) . . ?
O20 C48 C47 113.1(4) . . ?
O22 C49 O21 125.3(5) . . ?
O22 C49 C50 122.9(5) . . ?
O21 C49 C50 111.8(4) . . ?
O23 C50 O24 124.5(4) . . ?
O23 C50 C49 122.7(4) . . ?
O24 C50 C49 112.8(4) . . ?
O26 C51 O25 125.6(4) . . ?
O26 C51 C52 122.4(4) . . ?
O25 C51 C52 111.9(3) . . ?
O27 C52 O28 126.4(4) . . ?
O27 C52 C51 122.0(4) . . ?
O28 C52 C51 111.7(3) . . ?
C1 N1 C5 119.5(4) . . ?
C1 N1 Cr1 125.4(3) . . ?
C5 N1 Cr1 114.9(3) . . ?
C10 N2 C6 118.6(4) . . ?
C10 N2 Cr1 126.0(3) . . ?
C6 N2 Cr1 115.3(3) . . ?
C11 N3 C15 119.2(4) . . ?
C11 N3 Cr1 125.3(3) . . ?
C15 N3 Cr1 115.6(3) . . ?
C20 N4 C16 119.2(4) . . ?
C20 N4 Cr1 125.2(3) . . ?
C16 N4 Cr1 115.4(3) . . ?
C27 N5 C31 121.8(6) . . ?
C27 N5 Cr2 125.9(5) . . ?
C31 N5 Cr2 112.3(5) . . ?
C32 N6 C36 117.6(6) . . ?
C32 N6 Cr2 117.8(5) . . ?
C36 N6 Cr2 123.6(5) . . ?
C37 N7 C41 120.3(4) . . ?
C37 N7 Cr2 124.6(3) . . ?
C41 N7 Cr2 115.1(3) . . ?
C46 N8 C42 118.6(4) . . ?
C46 N8 Cr2 125.8(3) . . ?
C42 N8 Cr2 115.1(3) . . ?
Ta1 O2 Cr1 169.69(17) . . ?
C21 O3 Ta1 117.6(3) . . ?
C22 O5 Ta1 119.1(3) . . ?
C23 O7 Ta1 119.8(3) . . ?
C24 O10 Ta1 123.2(3) . . ?
C25 O11 Ta1 121.9(3) . . ?
C26 O14 Ta1 121.7(3) . . ?
Ta2 O16 Cr2 170.24(17) . . ?
C47 O17 Ta2 119.4(3) . . ?
C48 O20 Ta2 118.8(3) . . ?
C49 O21 Ta2 120.6(3) . . ?
C50 O24 Ta2 121.4(3) . . ?
C51 O25 Ta2 122.2(3) . . ?
C52 O28 Ta2 121.4(3) . . ?
O2 Cr1 O1 90.80(13) . . ?
O2 Cr1 N1 91.10(13) . . ?
O1 Cr1 N1 93.80(14) . . ?
O2 Cr1 N2 89.06(13) . . ?
O1 Cr1 N2 173.65(14) . . ?
N1 Cr1 N2 79.86(14) . . ?
O2 Cr1 N4 173.95(14) . . ?
O1 Cr1 N4 88.40(13) . . ?
N1 Cr1 N4 94.93(15) . . ?
N2 Cr1 N4 92.40(14) . . ?
O2 Cr1 N3 94.87(14) . . ?
O1 Cr1 N3 93.16(14) . . ?
N1 Cr1 N3 170.76(15) . . ?
N2 Cr1 N3 93.18(14) . . ?
N4 Cr1 N3 79.19(15) . . ?
O16 Cr2 O15 93.94(13) . . ?
O16 Cr2 N5 90.38(14) . . ?
O15 Cr2 N5 169.3(2) . . ?
O16 Cr2 N8 92.79(14) . . ?
O15 Cr2 N8 90.03(17) . . ?
N5 Cr2 N8 99.5(2) . . ?
O16 Cr2 N6 87.42(15) . . ?
O15 Cr2 N6 91.0(2) . . ?
N5 Cr2 N6 79.4(2) . . ?
N8 Cr2 N6 178.9(2) . . ?
O16 Cr2 N7 171.98(15) . . ?
O15 Cr2 N7 87.52(14) . . ?
N5 Cr2 N7 89.55(15) . . ?
N8 Cr2 N7 79.32(16) . . ?
N6 Cr2 N7 100.45(17) . . ?
O2 Ta1 O10 98.90(13) . . ?
O2 Ta1 O5 94.24(13) . . ?
O10 Ta1 O5 142.13(13) . . ?
O2 Ta1 O11 95.45(12) . . ?
O10 Ta1 O11 69.48(12) . . ?
O5 Ta1 O11 144.30(11) . . ?
O2 Ta1 O3 170.68(13) . . ?
O10 Ta1 O3 87.63(12) . . ?
O5 Ta1 O3 76.60(12) . . ?
O11 Ta1 O3 93.06(12) . . ?
O2 Ta1 O14 94.23(13) . . ?
O10 Ta1 O14 140.86(12) . . ?
O5 Ta1 O14 72.38(12) . . ?
O11 Ta1 O14 72.69(11) . . ?
O3 Ta1 O14 84.68(12) . . ?
O2 Ta1 O7 91.82(13) . . ?
O10 Ta1 O7 73.04(12) . . ?
O5 Ta1 O7 71.19(12) . . ?
O11 Ta1 O7 142.47(12) . . ?
O3 Ta1 O7 83.69(12) . . ?
O14 Ta1 O7 143.39(12) . . ?
O16 Ta2 O20 99.24(13) . . ?
O16 Ta2 O24 97.24(12) . . ?
O20 Ta2 O24 141.53(12) . . ?
O16 Ta2 O25 97.54(12) . . ?
O20 Ta2 O25 140.28(12) . . ?
O24 Ta2 O25 70.35(11) . . ?
O16 Ta2 O17 174.04(12) . . ?
O20 Ta2 O17 75.85(12) . . ?
O24 Ta2 O17 84.92(12) . . ?
O25 Ta2 O17 88.41(12) . . ?
O16 Ta2 O21 91.17(13) . . ?
O20 Ta2 O21 71.88(12) . . ?
O24 Ta2 O21 73.26(12) . . ?
O25 Ta2 O21 143.35(12) . . ?
O17 Ta2 O21 84.12(12) . . ?
O16 Ta2 O28 90.98(12) . . ?
O20 Ta2 O28 71.41(12) . . ?
O24 Ta2 O28 142.74(11) . . ?
O25 Ta2 O28 72.57(11) . . ?
O17 Ta2 O28 90.61(12) . . ?
O21 Ta2 O28 143.09(12) . . ?
####################################################################### 
# 
# 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_CrterpyTaox
_database_code_depnum_ccdc_archive 'CCDC 1832563'
_audit_update_record             
;
2018-03-26 deposited with the CCDC.
2018-05-21 downloaded from the CCDC.
;
# start Validation Reply Form

_vrf_PLAT430_CrterpyTaox         
;
PROBLEM: Short Inter D...A Contact  O22      ..O22    2.03 Ang.  
RESPONSE: O22 is water molecule with 0.5 occupancy.
;
_vrf_PLAT971_CrterpyTaox         
;
PROBLEM: Check Calcd Resid. Dens.  0.86A   From Ta1   3.81 eA-3  
RESPONSE: ...This alert is due to absorption by heavy tantalum atom,
which remains despite applied absorption correction.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H29 Cr N6 O21.50 Ta'
_chemical_formula_weight         1158.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ta Ta -0.7052 6.5227 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.798(2)
_cell_length_b                   10.916(2)
_cell_length_c                   18.810(3)
_cell_angle_alpha                88.151(8)
_cell_angle_beta                 82.753(8)
_cell_angle_gamma                78.767(9)
_cell_volume                     2157.2(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    226
_cell_measurement_theta_min      3.5175
_cell_measurement_theta_max      25.6732

_exptl_crystal_description       stick
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.275
_exptl_crystal_size_mid          0.209
_exptl_crystal_size_min          0.158
_exptl_absorpt_coefficient_mu    2.854
_exptl_absorpt_correction_T_min  0.57463
_exptl_absorpt_correction_T_max  0.76479
_exptl_absorpt_correction_type   'Numerical Mu From Formula'
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  
'D8 Venture Bruker with double microsource Ag-Mo'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            143881
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_av_R_equivalents  0.0996
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.104
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_full        25.225
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9849
_reflns_number_gt                8629
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Instrument Service v4.2.2'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    
;SIR92: Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A.,
 Burla, M. C., Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435.
;
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0572P)²+5.6707P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9849
_refine_ls_number_parameters     643
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0411
_refine_ls_wR_factor_ref         0.1099
_refine_ls_wR_factor_gt          0.1006
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8482(7) 0.7777(6) 0.1417(4) 0.0540(15) Uani 1 1 d . . . . .
H1 H 0.815240 0.791927 0.189422 0.065 Uiso 1 1 calc R U . . .
C2 C 0.9371(8) 0.8440(7) 0.1111(4) 0.068(2) Uani 1 1 d . . . . .
H2 H 0.962283 0.903623 0.137355 0.081 Uiso 1 1 calc R U . . .
C3 C 0.9884(8) 0.8207(7) 0.0409(4) 0.0643(18) Uani 1 1 d . . . . .
H3 H 1.050006 0.863551 0.019550 0.077 Uiso 1 1 calc R U . . .
C4 C 0.9479(6) 0.7329(6) 0.0022(4) 0.0533(15) Uani 1 1 d . . . . .
H4 H 0.981496 0.716550 -0.045257 0.064 Uiso 1 1 calc R U . . .
C5 C 0.8567(5) 0.6701(5) 0.0356(3) 0.0382(11) Uani 1 1 d . . . . .
C6 C 0.8080(5) 0.5724(5) 0.0013(2) 0.0357(10) Uani 1 1 d . . . . .
C7 C 0.8360(6) 0.5378(6) -0.0703(3) 0.0470(13) Uani 1 1 d . . . . .
H7 H 0.889990 0.576550 -0.101887 0.056 Uiso 1 1 calc R U . . .
C8 C 0.7810(7) 0.4437(7) -0.0931(3) 0.0555(16) Uani 1 1 d . . . . .
H8 H 0.798428 0.418656 -0.140658 0.067 Uiso 1 1 calc R U . . .
C9 C 0.7004(6) 0.3864(6) -0.0459(3) 0.0496(14) Uani 1 1 d . . . . .
H9 H 0.664079 0.322770 -0.061020 0.060 Uiso 1 1 calc R U . . .
C10 C 0.6754(5) 0.4266(5) 0.0245(3) 0.0358(11) Uani 1 1 d . . . . .
C11 C 0.5897(5) 0.3782(6) 0.0821(3) 0.0415(12) Uani 1 1 d . . . . .
C12 C 0.5283(8) 0.2820(7) 0.0737(4) 0.0649(19) Uani 1 1 d . . . . .
H12 H 0.534427 0.245005 0.029179 0.078 Uiso 1 1 calc R U . . .
C13 C 0.4570(8) 0.2408(8) 0.1329(5) 0.078(2) Uani 1 1 d . . . . .
H13 H 0.415523 0.174677 0.128823 0.093 Uiso 1 1 calc R U . . .
C14 C 0.4480(7) 0.2985(7) 0.1977(4) 0.0656(19) Uani 1 1 d . . . . .
H14 H 0.401247 0.271310 0.238055 0.079 Uiso 1 1 calc R U . . .
C15 C 0.5085(6) 0.3961(6) 0.2021(3) 0.0488(14) Uani 1 1 d . . . . .
H15 H 0.500605 0.435952 0.245895 0.059 Uiso 1 1 calc R U . . .
C16 C 1.0290(5) 0.7954(5) 0.3078(3) 0.0421(12) Uani 1 1 d . . . . .
H16 H 1.013569 0.719686 0.293333 0.051 Uiso 1 1 calc R U . . .
C17 C 1.1332(5) 0.8392(5) 0.2762(3) 0.0463(13) Uani 1 1 d . . . . .
H17 H 1.189534 0.793004 0.240923 0.056 Uiso 1 1 calc R U . . .
C18 C 1.1537(5) 0.9532(5) 0.2973(3) 0.0436(13) Uani 1 1 d . . . . .
H18 H 1.223054 0.985252 0.275712 0.052 Uiso 1 1 calc R U . . .
C19 C 1.0696(5) 1.0192(5) 0.3512(3) 0.0392(11) Uani 1 1 d . . . . .
H19 H 1.083095 1.095318 0.366322 0.047 Uiso 1 1 calc R U . . .
C20 C 0.9661(5) 0.9714(4) 0.3822(3) 0.0310(9) Uani 1 1 d . . . . .
C21 C 0.8719(5) 1.0330(4) 0.4411(3) 0.0318(10) Uani 1 1 d . . . . .
C22 C 0.8728(6) 1.1523(5) 0.4629(3) 0.0431(12) Uani 1 1 d . . . . .
H22 H 0.931830 1.197289 0.440477 0.052 Uiso 1 1 calc R U . . .
C23 C 0.7837(6) 1.2036(5) 0.5189(3) 0.0497(14) Uani 1 1 d . . . . .
H23 H 0.782409 1.283455 0.535064 0.060 Uiso 1 1 calc R U . . .
C24 C 0.6975(5) 1.1346(5) 0.5501(3) 0.0393(11) Uani 1 1 d . . . . .
H24 H 0.636374 1.167470 0.587418 0.047 Uiso 1 1 calc R U . . .
C25 C 0.7027(5) 1.0150(4) 0.5250(2) 0.0308(9) Uani 1 1 d . . . . .
C26 C 0.6119(5) 0.9367(5) 0.5568(2) 0.0311(9) Uani 1 1 d . . . . .
C27 C 0.5249(6) 0.9680(5) 0.6160(3) 0.0446(13) Uani 1 1 d . . . . .
H27 H 0.520883 1.042316 0.639731 0.054 Uiso 1 1 calc R U . . .
C28 C 0.4424(6) 0.8881(6) 0.6404(3) 0.0468(13) Uani 1 1 d . . . . .
H28 H 0.381462 0.910190 0.679753 0.056 Uiso 1 1 calc R U . . .
C29 C 0.4509(5) 0.7765(5) 0.6065(3) 0.0425(12) Uani 1 1 d . . . . .
H29 H 0.397906 0.721401 0.623168 0.051 Uiso 1 1 calc R U . . .
C30 C 0.5398(5) 0.7482(5) 0.5472(3) 0.0373(11) Uani 1 1 d . . . . .
H30 H 0.546444 0.673564 0.523220 0.045 Uiso 1 1 calc R U . . .
C31 C 1.1228(5) 0.3511(5) 0.3313(3) 0.0345(10) Uani 1 1 d . . . . .
C32 C 1.1399(4) 0.4569(4) 0.2761(2) 0.0312(10) Uani 1 1 d . . . . .
C33 C 0.7636(4) 0.6336(4) 0.3596(2) 0.0292(9) Uani 1 1 d . . . . .
C34 C 0.6788(5) 0.5366(5) 0.3776(3) 0.0344(10) Uani 1 1 d . . . . .
C35 C 0.8631(5) 0.1507(5) 0.2370(3) 0.0364(11) Uani 1 1 d . . . . .
C36 C 0.9834(5) 0.1717(5) 0.1881(3) 0.0351(10) Uani 1 1 d . . . . .
C37 C 0.5055(5) 0.7428(6) 0.2374(3) 0.0462(13) Uani 1 1 d . . . . .
C38 C 0.4625(5) 0.7680(6) 0.1623(3) 0.0482(14) Uani 1 1 d . . . . .
C39 C 0.0546(6) 0.5226(6) 0.4762(3) 0.0444(13) Uani 1 1 d . . . . .
O1 O 0.8073(3) 0.4762(3) 0.19014(17) 0.0334(7) Uani 1 1 d . . . . .
O2 O 1.0036(3) 0.3386(3) 0.34354(18) 0.0342(7) Uani 1 1 d . . . . .
O3 O 1.2110(4) 0.2883(5) 0.3568(3) 0.0618(12) Uani 1 1 d . . . . .
O4 O 1.2327(4) 0.5060(4) 0.2711(2) 0.0460(9) Uani 1 1 d . . . . .
O5 O 1.0471(3) 0.4850(3) 0.23808(17) 0.0293(7) Uani 1 1 d . . . . .
O6 O 0.8577(3) 0.5927(3) 0.31206(18) 0.0328(7) Uani 1 1 d . . . . .
O7 O 0.7425(3) 0.7360(3) 0.38778(19) 0.0376(8) Uani 1 1 d . . . . .
O8 O 0.5819(4) 0.5553(4) 0.4187(2) 0.0514(11) Uani 1 1 d . . . . .
O9 O 0.7243(3) 0.4333(3) 0.34318(19) 0.0378(8) Uani 1 1 d . . . . .
O10 O 0.8127(3) 0.2480(3) 0.27572(19) 0.0369(8) Uani 1 1 d . . . . .
O11 O 0.8251(4) 0.0536(4) 0.2380(3) 0.0563(11) Uani 1 1 d . . . . .
O12 O 1.0423(5) 0.0936(4) 0.1461(2) 0.0584(12) Uani 1 1 d . . . . .
O13 O 1.0097(3) 0.2792(3) 0.19808(18) 0.0345(7) Uani 1 1 d . . . . .
O14 O 0.6073(4) 0.6586(4) 0.23771(19) 0.0449(9) Uani 1 1 d . . . . .
O15 O 0.4472(5) 0.7999(6) 0.2885(3) 0.0781(17) Uani 1 1 d . . . . .
O16 O 0.3691(5) 0.8428(6) 0.1521(3) 0.0808(17) Uani 1 1 d . . . . .
O17 O 0.5364(4) 0.7015(4) 0.1121(2) 0.0455(9) Uani 1 1 d . . . . .
O18 O 0.1656(4) 0.4678(5) 0.4942(3) 0.0603(12) Uani 1 1 d D . . . .
O19 O 0.0341(4) 0.6006(5) 0.4307(3) 0.0590(12) Uani 1 1 d . . . . .
O20 O 0.3363(4) 0.5291(6) 0.3987(3) 0.0618(12) Uani 1 1 d D . . . .
N1 N 0.8069(4) 0.6927(4) 0.1051(2) 0.0384(9) Uani 1 1 d . . . . .
N2 N 0.7297(4) 0.5167(4) 0.0459(2) 0.0311(8) Uani 1 1 d . . . . .
N3 N 0.5793(4) 0.4367(4) 0.1457(2) 0.0377(9) Uani 1 1 d . . . . .
N4 N 0.9494(4) 0.8608(4) 0.3592(2) 0.0351(9) Uani 1 1 d D . . . .
N5 N 0.7884(4) 0.9642(4) 0.4714(2) 0.0305(8) Uani 1 1 d . . . . .
N6 N 0.6163(4) 0.8270(4) 0.5240(2) 0.0318(8) Uani 1 1 d D . . . .
Cr1 Cr 0.67754(7) 0.58287(8) 0.14534(4) 0.03124(17) Uani 1 1 d . . . . .
Ta1 Ta 0.88296(2) 0.41184(2) 0.26647(2) 0.02605(7) Uani 1 1 d . . . . .
O21 O 0.2629(11) 1.004(2) 0.0518(9) 0.267(10) Uani 1 1 d D . . . .
O22 O 0.442(3) 1.037(2) -0.0370(17) 0.223(15) Uani 0.5 1 d . . P . .
H21A H 0.304(16) 0.949(15) 0.077(10) 0.268 Uiso 1 1 d D U . . .
H21B H 0.296(17) 1.056(17) 0.024(11) 0.268 Uiso 1 1 d D U . . .
H4N H 0.885(12) 0.824(17) 0.373(10) 0.268 Uiso 1 1 d D U . . .
H6N H 0.676(13) 0.820(19) 0.488(7) 0.268 Uiso 1 1 d D U . . .
H20A H 0.306(15) 0.53(2) 0.359(5) 0.268 Uiso 1 1 d D U . . .
H18O H 0.236(11) 0.489(19) 0.471(10) 0.268 Uiso 1 1 d D U . . .
H20B H 0.415(5) 0.52(2) 0.402(9) 0.268 Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.346(7) . ?
C1 C2 1.371(10) . ?
C1 H1 0.9300 . ?
C2 C3 1.377(11) . ?
C2 H2 0.9300 . ?
C3 C4 1.389(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.383(8) . ?
C4 H4 0.9300 . ?
C5 N1 1.359(7) . ?
C5 C6 1.477(8) . ?
C6 N2 1.333(6) . ?
C6 C7 1.390(7) . ?
C7 C8 1.387(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.384(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.385(7) . ?
C9 H9 0.9300 . ?
C10 N2 1.336(7) . ?
C10 C11 1.486(7) . ?
C11 N3 1.356(7) . ?
C11 C12 1.369(9) . ?
C12 C13 1.388(10) . ?
C12 H12 0.9300 . ?
C13 C14 1.374(11) . ?
C13 H13 0.9300 . ?
C14 C15 1.364(10) . ?
C14 H14 0.9300 . ?
C15 N3 1.344(7) . ?
C15 H15 0.9300 . ?
C16 N4 1.334(7) . ?
C16 C17 1.367(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.385(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.389(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.381(7) . ?
C19 H19 0.9300 . ?
C20 N4 1.348(6) . ?
C20 C21 1.486(7) . ?
C21 N5 1.344(6) . ?
C21 C22 1.381(7) . ?
C22 C23 1.386(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.373(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.391(7) . ?
C24 H24 0.9300 . ?
C25 N5 1.334(6) . ?
C25 C26 1.482(6) . ?
C26 N6 1.354(6) . ?
C26 C27 1.369(7) . ?
C27 C28 1.393(8) . ?
C27 H27 0.9300 . ?
C28 C29 1.375(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.377(7) . ?
C29 H29 0.9300 . ?
C30 N6 1.333(6) . ?
C30 H30 0.9300 . ?
C31 O3 1.203(7) . ?
C31 O2 1.311(6) . ?
C31 C32 1.549(7) . ?
C32 O4 1.218(6) . ?
C32 O5 1.287(6) . ?
C33 O7 1.220(6) . ?
C33 O6 1.286(5) . ?
C33 C34 1.533(7) . ?
C34 O8 1.207(6) . ?
C34 O9 1.298(6) . ?
C35 O11 1.207(6) . ?
C35 O10 1.296(6) . ?
C35 C36 1.546(7) . ?
C36 O12 1.210(6) . ?
C36 O13 1.284(6) . ?
C37 O15 1.200(7) . ?
C37 O14 1.289(7) . ?
C37 C38 1.542(8) . ?
C38 O16 1.200(7) . ?
C38 O17 1.297(7) . ?
C39 O19 1.197(7) . ?
C39 O18 1.311(8) . ?
C39 C39 1.538(11) 2_566 ?
O1 Ta1 1.797(3) . ?
O1 Cr1 1.904(3) . ?
O2 Ta1 2.106(3) . ?
O5 Ta1 2.086(3) . ?
O6 Ta1 2.132(3) . ?
O9 Ta1 2.077(3) . ?
O10 Ta1 2.069(3) . ?
O13 Ta1 2.128(3) . ?
O14 Cr1 1.948(3) . ?
O17 Cr1 1.952(4) . ?
O18 H18O 0.90(2) . ?
O20 H20A 0.85(2) . ?
O20 H20B 0.85(2) . ?
N1 Cr1 2.071(5) . ?
N2 Cr1 1.999(4) . ?
N3 Cr1 2.081(5) . ?
N4 H4N 0.87(2) . ?
N6 H6N 0.87(2) . ?
O21 H21A 0.85(2) . ?
O21 H21B 0.85(2) . ?

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
N1 C1 C2 122.4(6) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C1 C2 C3 118.8(6) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C2 C3 C4 119.8(6) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 118.8(6) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
N1 C5 C4 121.3(5) . . ?
N1 C5 C6 114.4(5) . . ?
C4 C5 C6 124.3(5) . . ?
N2 C6 C7 120.4(5) . . ?
N2 C6 C5 113.5(4) . . ?
C7 C6 C5 126.0(5) . . ?
C8 C7 C6 117.9(5) . . ?
C8 C7 H7 121.0 . . ?
C6 C7 H7 121.0 . . ?
C9 C8 C7 120.9(5) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 118.2(6) . . ?
C8 C9 H9 120.9 . . ?
C10 C9 H9 120.9 . . ?
N2 C10 C9 120.4(5) . . ?
N2 C10 C11 113.8(4) . . ?
C9 C10 C11 125.7(5) . . ?
N3 C11 C12 122.1(5) . . ?
N3 C11 C10 113.6(5) . . ?
C12 C11 C10 124.3(5) . . ?
C11 C12 C13 118.6(7) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
C14 C13 C12 119.4(7) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C15 C14 C13 119.1(6) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
N3 C15 C14 122.5(6) . . ?
N3 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
N4 C16 C17 120.4(5) . . ?
N4 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C18 119.2(5) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C17 C18 C19 119.3(5) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C20 C19 C18 119.8(5) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
N4 C20 C19 118.7(5) . . ?
N4 C20 C21 117.1(4) . . ?
C19 C20 C21 124.2(5) . . ?
N5 C21 C22 123.2(5) . . ?
N5 C21 C20 115.5(4) . . ?
C22 C21 C20 121.3(4) . . ?
C21 C22 C23 118.4(5) . . ?
C21 C22 H22 120.8 . . ?
C23 C22 H22 120.8 . . ?
C24 C23 C22 119.0(5) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
C23 C24 C25 119.1(5) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
N5 C25 C24 122.5(4) . . ?
N5 C25 C26 116.2(4) . . ?
C24 C25 C26 121.3(4) . . ?
N6 C26 C27 118.7(4) . . ?
N6 C26 C25 116.7(4) . . ?
C27 C26 C25 124.6(4) . . ?
C26 C27 C28 119.7(5) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C29 C28 C27 120.0(5) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 118.5(5) . . ?
C28 C29 H29 120.7 . . ?
C30 C29 H29 120.7 . . ?
N6 C30 C29 120.4(5) . . ?
N6 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
O3 C31 O2 126.2(5) . . ?
O3 C31 C32 122.3(5) . . ?
O2 C31 C32 111.4(4) . . ?
O4 C32 O5 125.4(5) . . ?
O4 C32 C31 121.7(5) . . ?
O5 C32 C31 112.9(4) . . ?
O7 C33 O6 125.5(4) . . ?
O7 C33 C34 123.2(4) . . ?
O6 C33 C34 111.3(4) . . ?
O8 C34 O9 124.8(5) . . ?
O8 C34 C33 123.6(5) . . ?
O9 C34 C33 111.6(4) . . ?
O11 C35 O10 126.3(5) . . ?
O11 C35 C36 122.3(5) . . ?
O10 C35 C36 111.4(4) . . ?
O12 C36 O13 126.3(5) . . ?
O12 C36 C35 121.8(5) . . ?
O13 C36 C35 111.9(4) . . ?
O15 C37 O14 125.9(6) . . ?
O15 C37 C38 120.9(6) . . ?
O14 C37 C38 113.2(4) . . ?
O16 C38 O17 123.9(6) . . ?
O16 C38 C37 122.2(5) . . ?
O17 C38 C37 113.9(5) . . ?
O19 C39 O18 127.4(6) . . ?
O19 C39 C39 121.4(7) . 2_566 ?
O18 C39 C39 111.2(6) . 2_566 ?
Ta1 O1 Cr1 153.5(2) . . ?
C31 O2 Ta1 117.5(3) . . ?
C32 O5 Ta1 119.3(3) . . ?
C33 O6 Ta1 121.7(3) . . ?
C34 O9 Ta1 123.0(3) . . ?
C35 O10 Ta1 122.7(3) . . ?
C36 O13 Ta1 120.5(3) . . ?
C37 O14 Cr1 115.5(3) . . ?
C38 O17 Cr1 114.6(4) . . ?
C39 O18 H18O 119(10) . . ?
H20A O20 H20B 123(6) . . ?
C1 N1 C5 118.9(5) . . ?
C1 N1 Cr1 126.3(4) . . ?
C5 N1 Cr1 114.7(4) . . ?
C6 N2 C10 122.2(4) . . ?
C6 N2 Cr1 118.7(3) . . ?
C10 N2 Cr1 118.8(3) . . ?
C15 N3 C11 118.2(5) . . ?
C15 N3 Cr1 126.3(4) . . ?
C11 N3 Cr1 115.4(4) . . ?
C16 N4 C20 122.7(4) . . ?
C16 N4 H4N 110(10) . . ?
C20 N4 H4N 127(10) . . ?
C25 N5 C21 117.8(4) . . ?
C30 N6 C26 122.6(4) . . ?
C30 N6 H6N 129(10) . . ?
C26 N6 H6N 108(10) . . ?
O1 Cr1 O14 89.68(16) . . ?
O1 Cr1 O17 172.35(15) . . ?
O14 Cr1 O17 82.67(16) . . ?
O1 Cr1 N2 97.42(16) . . ?
O14 Cr1 N2 172.78(17) . . ?
O17 Cr1 N2 90.23(16) . . ?
O1 Cr1 N1 89.87(17) . . ?
O14 Cr1 N1 103.07(18) . . ?
O17 Cr1 N1 91.78(19) . . ?
N2 Cr1 N1 78.38(17) . . ?
O1 Cr1 N3 89.64(17) . . ?
O14 Cr1 N3 100.80(18) . . ?
O17 Cr1 N3 91.87(19) . . ?
N2 Cr1 N3 78.01(17) . . ?
N1 Cr1 N3 156.12(17) . . ?
O1 Ta1 O10 97.74(16) . . ?
O1 Ta1 O9 99.18(16) . . ?
O10 Ta1 O9 70.47(13) . . ?
O1 Ta1 O5 94.89(14) . . ?
O10 Ta1 O5 143.66(14) . . ?
O9 Ta1 O5 140.34(13) . . ?
O1 Ta1 O2 169.22(14) . . ?
O10 Ta1 O2 87.88(14) . . ?
O9 Ta1 O2 91.36(15) . . ?
O5 Ta1 O2 75.35(13) . . ?
O1 Ta1 O13 89.24(15) . . ?
O10 Ta1 O13 73.04(13) . . ?
O9 Ta1 O13 143.31(13) . . ?
O5 Ta1 O13 73.22(13) . . ?
O2 Ta1 O13 83.59(14) . . ?
O1 Ta1 O6 91.24(15) . . ?
O10 Ta1 O6 142.45(13) . . ?
O9 Ta1 O6 72.12(12) . . ?
O5 Ta1 O6 70.67(12) . . ?
O2 Ta1 O6 89.82(14) . . ?
O13 Ta1 O6 143.79(12) . . ?
H21A O21 H21B 125(7) . . ?

_refine_diff_density_max         3.874
_refine_diff_density_min         -1.947
_refine_diff_density_rms         0.141

