# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Dr Jinkui Tang,'
_publ_contact_author_email       tang@ciac.jl.cn

_publ_section_title              
;
Cyano-Bridged Terbium(III)-Chromium(III)
Bimetallic Quasi-One-Dimensional Assembly Exhibiting
Long-Range Magnetic Ordering
;
_publ_author_name                'Jinkui Tang'

# Attachment '- 090915F.cif'

data_shelxl
#TrackingRef '- 090915F.cif'

_database_code_depnum_ccdc_archive 'CCDC 815950'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H34 Cr N10 O7 Tb'
_chemical_formula_weight         713.47

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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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                   13.129(3)
_cell_length_b                   12.882(3)
_cell_length_c                   19.214(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.53(3)
_cell_angle_gamma                90.00
_cell_volume                     3062.7(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    19852
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.47

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1428
_exptl_absorpt_coefficient_mu    2.695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6148
_exptl_absorpt_correction_T_max  0.6148
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'rigaku r-axis rapid IP area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20966
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_sigmaI/netI    0.0488
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.16
_diffrn_reflns_theta_max         27.47
_reflns_number_total             6966
_reflns_number_gt                5975
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAXIS-RAPID Auto(Rigaku, 2004)'
_computing_cell_refinement       'RAXIS-RAPID Auto(Rigaku, 2004)'
_computing_data_reduction        'CrystalStructure(Rigaku/MSC, 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0426P)^2^+0.8469P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6966
_refine_ls_number_parameters     342
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.0986
_refine_ls_wR_factor_gt          0.0941
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_restrained_S_all      1.183
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.0662(3) 0.9042(3) 0.7557(3) 0.0277(9) Uani 1 1 d . . .
C2 C 1.2564(4) 0.8596(4) 0.8736(3) 0.0380(11) Uani 1 1 d . . .
C3 C 1.3777(3) 0.8172(3) 0.7718(3) 0.0331(10) Uani 1 1 d . . .
C4 C 1.2632(4) 1.0100(3) 0.7572(3) 0.0362(11) Uani 1 1 d . . .
C5 C 1.1735(4) 0.8420(4) 0.6457(3) 0.0358(11) Uani 1 1 d . . .
C6 C 1.1811(3) 0.6978(3) 0.7533(2) 0.0270(9) Uani 1 1 d . . .
C7 C 0.5588(5) 0.9920(5) 0.6634(3) 0.0562(15) Uani 1 1 d . . .
H7 H 0.5267 0.9564 0.6928 0.067 Uiso 1 1 calc R . .
C8 C 0.3820(6) 1.0641(7) 0.6007(5) 0.114(3) Uani 1 1 d . . .
H8A H 0.3405 1.0448 0.5510 0.170 Uiso 1 1 calc R . .
H8B H 0.3671 1.1350 0.6091 0.170 Uiso 1 1 calc R . .
H8C H 0.3630 1.0200 0.6347 0.170 Uiso 1 1 calc R . .
C9 C 0.5410(6) 1.1181(6) 0.5683(4) 0.086(2) Uani 1 1 d . . .
H9A H 0.6183 1.1197 0.5899 0.129 Uiso 1 1 calc R . .
H9B H 0.5128 1.1870 0.5671 0.129 Uiso 1 1 calc R . .
H9C H 0.5211 1.0913 0.5189 0.129 Uiso 1 1 calc R . .
C10 C 0.6616(4) 1.0869(4) 0.8484(3) 0.0384(11) Uani 1 1 d . . .
H10 H 0.6923 1.1448 0.8344 0.046 Uiso 1 1 calc R . .
C11 C 0.5599(5) 1.2079(5) 0.8953(4) 0.0693(19) Uani 1 1 d . . .
H11A H 0.6053 1.2574 0.8825 0.104 Uiso 1 1 calc R . .
H11B H 0.5687 1.2147 0.9468 0.104 Uiso 1 1 calc R . .
H11C H 0.4858 1.2206 0.8662 0.104 Uiso 1 1 calc R . .
C12 C 0.5414(5) 1.0181(5) 0.9068(4) 0.0622(16) Uani 1 1 d . . .
H12A H 0.5718 0.9539 0.8976 0.093 Uiso 1 1 calc R . .
H12B H 0.4649 1.0180 0.8811 0.093 Uiso 1 1 calc R . .
H12C H 0.5550 1.0256 0.9588 0.093 Uiso 1 1 calc R . .
C13 C 0.9805(4) 0.7179(4) 0.8508(3) 0.0431(12) Uani 1 1 d . . .
H13 H 1.0323 0.7337 0.8292 0.052 Uiso 1 1 calc R . .
C14 C 0.9208(5) 0.6098(5) 0.9308(4) 0.081(2) Uani 1 1 d . . .
H14A H 0.8603 0.6564 0.9151 0.121 Uiso 1 1 calc R . .
H14B H 0.9549 0.6148 0.9833 0.121 Uiso 1 1 calc R . .
H14C H 0.8961 0.5399 0.9179 0.121 Uiso 1 1 calc R . .
C15 C 1.0944(6) 0.5734(5) 0.9102(4) 0.079(2) Uani 1 1 d . . .
H15A H 1.1459 0.6082 0.8927 0.118 Uiso 1 1 calc R . .
H15B H 1.0757 0.5077 0.8856 0.118 Uiso 1 1 calc R . .
H15C H 1.1254 0.5624 0.9625 0.118 Uiso 1 1 calc R . .
C16 C 0.8414(7) 0.7540(6) 0.6546(5) 0.097(3) Uani 1 1 d . . .
H16 H 0.9096 0.7395 0.6881 0.117 Uiso 1 1 calc R . .
C17 C 0.8878(8) 0.6225(7) 0.5859(6) 0.120(3) Uani 1 1 d . . .
H17A H 0.9499 0.6184 0.6299 0.180 Uiso 1 1 calc R . .
H17B H 0.9102 0.6414 0.5448 0.180 Uiso 1 1 calc R . .
H17C H 0.8523 0.5562 0.5765 0.180 Uiso 1 1 calc R . .
C18 C 0.7100(8) 0.6948(13) 0.5473(7) 0.214(7) Uani 1 1 d . . .
H18A H 0.6640 0.7351 0.5666 0.320 Uiso 1 1 calc R . .
H18B H 0.6859 0.6240 0.5415 0.320 Uiso 1 1 calc R . .
H18C H 0.7072 0.7223 0.5003 0.320 Uiso 1 1 calc R . .
Cr1 Cr 1.21951(5) 0.85638(5) 0.75941(4) 0.02135(15) Uani 1 1 d . . .
N1 N 0.9848(3) 0.9308(3) 0.7594(2) 0.0342(9) Uani 1 1 d . . .
N2 N 1.2682(4) 0.8634(4) 0.9347(3) 0.0644(14) Uani 1 1 d . . .
N3 N 1.4666(3) 0.8007(4) 0.7796(3) 0.0552(13) Uani 1 1 d . . .
N4 N 1.2888(4) 1.0947(3) 0.7552(3) 0.0599(14) Uani 1 1 d . . .
N5 N 1.1454(4) 0.8217(4) 0.5840(3) 0.0638(14) Uani 1 1 d . . .
N6 N 1.1683(3) 0.6106(3) 0.7440(2) 0.0354(9) Uani 1 1 d . . .
N7 N 0.5901(3) 1.1032(3) 0.8809(2) 0.0396(10) Uani 1 1 d . . .
N8 N 0.4972(4) 1.0524(4) 0.6117(3) 0.0534(12) Uani 1 1 d . . .
N9 N 0.9974(4) 0.6371(3) 0.8947(2) 0.0435(10) Uani 1 1 d . . .
N10 N 0.8146(4) 0.6992(3) 0.5955(3) 0.0506(11) Uani 1 1 d . . .
O1 O 0.6915(3) 1.0013(2) 0.8346(2) 0.0415(8) Uani 1 1 d . . .
O2 O 0.6558(3) 0.9790(3) 0.6759(2) 0.0540(10) Uani 1 1 d . . .
O3 O 0.7940(3) 0.8196(3) 0.6735(2) 0.0592(11) Uani 1 1 d . . .
O4 O 0.9001(3) 0.7745(2) 0.8363(2) 0.0438(9) Uani 1 1 d . . .
O5 O 0.6794(2) 0.7957(2) 0.7835(2) 0.0552(11) Uani 1 1 d D . .
H5A H 0.6131 0.7973 0.7794 0.066 Uiso 1 1 d RD . .
H5B H 0.6879 0.7328 0.7735 0.066 Uiso 1 1 d RD . .
O6 O 0.9130(3) 0.9655(3) 0.90168(18) 0.0425(8) Uani 1 1 d D . .
H6B H 0.8978 1.0150 0.9258 0.051 Uiso 1 1 d RD . .
H6A H 0.9726 0.9381 0.9272 0.051 Uiso 1 1 d RD . .
O7 O 0.1056(3) 0.6259(3) 0.50424(19) 0.0463(9) Uani 1 1 d D . .
H7B H 0.1561 0.6230 0.4862 0.056 Uiso 1 1 d RD . .
H7A H 0.1167 0.6836 0.5273 0.056 Uiso 1 1 d RD . .
Tb1 Tb 0.805205(15) 0.921477(14) 0.777484(12) 0.02356(8) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.031(2) 0.022(2) 0.033(2) -0.0006(18) 0.0150(19) -0.0023(17)
C2 0.035(3) 0.040(3) 0.039(3) -0.001(2) 0.013(2) 0.003(2)
C3 0.031(2) 0.025(2) 0.046(3) -0.008(2) 0.016(2) -0.0025(18)
C4 0.034(2) 0.028(2) 0.048(3) 0.001(2) 0.017(2) -0.0047(19)
C5 0.046(3) 0.032(2) 0.033(3) 0.000(2) 0.016(2) 0.005(2)
C6 0.027(2) 0.024(2) 0.036(2) 0.0018(19) 0.0191(19) -0.0002(17)
C7 0.054(4) 0.060(4) 0.047(3) -0.001(3) 0.007(3) 0.002(3)
C8 0.056(5) 0.175(10) 0.110(7) 0.013(6) 0.027(5) 0.037(5)
C9 0.086(5) 0.087(5) 0.083(5) 0.025(5) 0.025(4) 0.002(4)
C10 0.041(3) 0.038(3) 0.042(3) 0.002(2) 0.021(2) 0.005(2)
C11 0.092(5) 0.068(4) 0.060(4) 0.000(3) 0.041(4) 0.039(4)
C12 0.058(4) 0.074(4) 0.067(4) -0.011(4) 0.039(3) -0.011(3)
C13 0.054(3) 0.037(3) 0.047(3) 0.013(2) 0.028(3) 0.014(2)
C14 0.067(4) 0.084(5) 0.078(5) 0.046(4) 0.006(4) -0.017(4)
C15 0.116(6) 0.071(4) 0.045(4) 0.011(3) 0.021(4) 0.058(4)
C16 0.084(5) 0.105(6) 0.096(6) -0.037(5) 0.020(5) 0.013(5)
C17 0.118(8) 0.120(7) 0.137(9) -0.007(7) 0.064(7) 0.040(6)
C18 0.087(7) 0.34(2) 0.162(12) -0.067(13) -0.028(8) 0.043(10)
Cr1 0.0208(3) 0.0184(3) 0.0284(4) -0.0008(3) 0.0129(3) -0.0002(2)
N1 0.028(2) 0.030(2) 0.048(2) 0.0030(18) 0.0178(18) 0.0032(15)
N2 0.071(3) 0.093(4) 0.032(3) -0.003(3) 0.020(2) 0.003(3)
N3 0.029(2) 0.063(3) 0.079(4) -0.013(3) 0.024(2) 0.000(2)
N4 0.060(3) 0.031(3) 0.089(4) 0.006(2) 0.026(3) -0.010(2)
N5 0.096(4) 0.058(3) 0.036(3) 0.001(2) 0.019(3) 0.012(3)
N6 0.037(2) 0.026(2) 0.051(3) -0.0005(19) 0.0249(19) -0.0015(16)
N7 0.040(2) 0.046(2) 0.039(2) -0.001(2) 0.0205(19) 0.0097(18)
N8 0.041(3) 0.069(3) 0.045(3) 0.007(3) 0.007(2) 0.018(2)
N9 0.061(3) 0.035(2) 0.032(2) 0.0075(19) 0.012(2) 0.0134(19)
N10 0.062(3) 0.048(3) 0.044(3) -0.021(2) 0.021(2) 0.003(2)
O1 0.0407(18) 0.0360(19) 0.059(2) -0.0045(17) 0.0307(17) 0.0066(15)
O2 0.038(2) 0.057(2) 0.055(2) 0.002(2) -0.0003(18) 0.0118(17)
O3 0.059(2) 0.060(2) 0.063(3) -0.029(2) 0.026(2) 0.007(2)
O4 0.0396(18) 0.0301(17) 0.063(2) 0.0154(17) 0.0190(17) 0.0096(14)
O5 0.0341(18) 0.0230(16) 0.122(4) -0.013(2) 0.044(2) -0.0039(13)
O6 0.0439(19) 0.0460(19) 0.0334(19) -0.0059(17) 0.0074(15) 0.0097(16)
O7 0.053(2) 0.047(2) 0.040(2) -0.0046(18) 0.0179(17) -0.0096(17)
Tb1 0.02123(11) 0.01950(12) 0.03218(13) -0.00131(9) 0.01192(8) 0.00189(7)

_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 1.147(6) . ?
C1 Cr1 2.084(4) . ?
C2 N2 1.133(6) . ?
C2 Cr1 2.082(5) . ?
C3 N3 1.146(5) . ?
C3 Cr1 2.072(4) . ?
C4 N4 1.148(6) . ?
C4 Cr1 2.064(5) . ?
C5 N5 1.148(6) . ?
C5 Cr1 2.071(5) . ?
C6 N6 1.141(5) . ?
C6 Cr1 2.098(4) . ?
C7 O2 1.226(6) . ?
C7 N8 1.308(7) . ?
C7 H7 0.9300 . ?
C8 N8 1.463(8) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 N8 1.435(8) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 O1 1.228(5) . ?
C10 N7 1.307(6) . ?
C10 H10 0.9300 . ?
C11 N7 1.458(7) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 N7 1.439(7) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 O4 1.235(5) . ?
C13 N9 1.311(6) . ?
C13 H13 0.9300 . ?
C14 N9 1.444(8) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 N9 1.459(7) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 O3 1.177(8) . ?
C16 N10 1.283(8) . ?
C16 H16 0.9300 . ?
C17 N10 1.433(8) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 N10 1.376(9) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
N1 Tb1 2.498(4) . ?
N6 Tb1 2.515(4) 2_746 ?
O1 Tb1 2.363(3) . ?
O2 Tb1 2.376(3) . ?
O3 Tb1 2.353(4) . ?
O4 Tb1 2.340(3) . ?
O5 Tb1 2.344(3) . ?
O5 H5A 0.8483 . ?
O5 H5B 0.8489 . ?
O6 Tb1 2.400(3) . ?
O6 H6B 0.8510 . ?
O6 H6A 0.8479 . ?
O7 H7B 0.8460 . ?
O7 H7A 0.8514 . ?
Tb1 N6 2.515(4) 2_756 ?

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 Cr1 174.7(4) . . ?
N2 C2 Cr1 174.6(5) . . ?
N3 C3 Cr1 176.5(4) . . ?
N4 C4 Cr1 178.6(5) . . ?
N5 C5 Cr1 171.8(5) . . ?
N6 C6 Cr1 170.9(4) . . ?
O2 C7 N8 124.6(6) . . ?
O2 C7 H7 117.7 . . ?
N8 C7 H7 117.7 . . ?
N8 C8 H8A 109.5 . . ?
N8 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N8 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N8 C9 H9A 109.5 . . ?
N8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O1 C10 N7 125.5(5) . . ?
O1 C10 H10 117.3 . . ?
N7 C10 H10 117.3 . . ?
N7 C11 H11A 109.5 . . ?
N7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N7 C12 H12A 109.5 . . ?
N7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O4 C13 N9 124.2(5) . . ?
O4 C13 H13 117.9 . . ?
N9 C13 H13 117.9 . . ?
N9 C14 H14A 109.5 . . ?
N9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N9 C15 H15A 109.5 . . ?
N9 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N9 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O3 C16 N10 130.6(8) . . ?
O3 C16 H16 114.7 . . ?
N10 C16 H16 114.7 . . ?
N10 C17 H17A 109.5 . . ?
N10 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N10 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N10 C18 H18A 109.5 . . ?
N10 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N10 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C4 Cr1 C5 92.84(19) . . ?
C4 Cr1 C3 87.77(18) . . ?
C5 Cr1 C3 91.57(19) . . ?
C4 Cr1 C2 91.9(2) . . ?
C5 Cr1 C2 174.78(19) . . ?
C3 Cr1 C2 90.70(19) . . ?
C4 Cr1 C1 89.29(17) . . ?
C5 Cr1 C1 92.99(19) . . ?
C3 Cr1 C1 174.69(18) . . ?
C2 Cr1 C1 84.97(19) . . ?
C4 Cr1 C6 174.44(19) . . ?
C5 Cr1 C6 82.75(18) . . ?
C3 Cr1 C6 88.98(16) . . ?
C2 Cr1 C6 92.60(18) . . ?
C1 Cr1 C6 94.29(16) . . ?
C1 N1 Tb1 159.5(3) . . ?
C6 N6 Tb1 163.4(3) . 2_746 ?
C10 N7 C12 121.0(4) . . ?
C10 N7 C11 121.6(5) . . ?
C12 N7 C11 117.3(5) . . ?
C7 N8 C9 121.8(5) . . ?
C7 N8 C8 121.1(6) . . ?
C9 N8 C8 116.8(6) . . ?
C13 N9 C14 120.4(5) . . ?
C13 N9 C15 121.9(5) . . ?
C14 N9 C15 117.7(5) . . ?
C16 N10 C18 122.4(8) . . ?
C16 N10 C17 119.7(7) . . ?
C18 N10 C17 116.5(8) . . ?
C10 O1 Tb1 141.9(3) . . ?
C7 O2 Tb1 136.2(4) . . ?
C16 O3 Tb1 140.7(5) . . ?
C13 O4 Tb1 149.7(3) . . ?
Tb1 O5 H5A 134.2 . . ?
Tb1 O5 H5B 120.1 . . ?
H5A O5 H5B 102.2 . . ?
Tb1 O6 H6B 123.4 . . ?
Tb1 O6 H6A 126.8 . . ?
H6B O6 H6A 109.7 . . ?
H7B O7 H7A 103.3 . . ?
O4 Tb1 O5 71.76(12) . . ?
O4 Tb1 O3 80.25(14) . . ?
O5 Tb1 O3 79.10(14) . . ?
O4 Tb1 O1 116.39(12) . . ?
O5 Tb1 O1 73.34(11) . . ?
O3 Tb1 O1 140.10(13) . . ?
O4 Tb1 O2 144.02(13) . . ?
O5 Tb1 O2 81.60(14) . . ?
O3 Tb1 O2 71.14(14) . . ?
O1 Tb1 O2 76.70(13) . . ?
O4 Tb1 O6 70.66(12) . . ?
O5 Tb1 O6 107.80(14) . . ?
O3 Tb1 O6 145.50(13) . . ?
O1 Tb1 O6 71.91(12) . . ?
O2 Tb1 O6 142.52(13) . . ?
O4 Tb1 N1 74.40(12) . . ?
O5 Tb1 N1 138.87(11) . . ?
O3 Tb1 N1 72.71(14) . . ?
O1 Tb1 N1 144.64(12) . . ?
O2 Tb1 N1 115.43(14) . . ?
O6 Tb1 N1 81.74(13) . . ?
O4 Tb1 N6 141.52(12) . 2_756 ?
O5 Tb1 N6 144.71(12) . 2_756 ?
O3 Tb1 N6 111.98(15) . 2_756 ?
O1 Tb1 N6 78.35(12) . 2_756 ?
O2 Tb1 N6 71.63(13) . 2_756 ?
O6 Tb1 N6 82.31(13) . 2_756 ?
N1 Tb1 N6 75.05(12) . 2_756 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 C4 Cr1 C5 -56(23) . . . . ?
N4 C4 Cr1 C3 36(23) . . . . ?
N4 C4 Cr1 C2 127(23) . . . . ?
N4 C4 Cr1 C1 -149(23) . . . . ?
N4 C4 Cr1 C6 -18(24) . . . . ?
N5 C5 Cr1 C4 178(3) . . . . ?
N5 C5 Cr1 C3 90(3) . . . . ?
N5 C5 Cr1 C2 -26(5) . . . . ?
N5 C5 Cr1 C1 -93(3) . . . . ?
N5 C5 Cr1 C6 1(3) . . . . ?
N3 C3 Cr1 C4 16(8) . . . . ?
N3 C3 Cr1 C5 109(8) . . . . ?
N3 C3 Cr1 C2 -76(8) . . . . ?
N3 C3 Cr1 C1 -41(9) . . . . ?
N3 C3 Cr1 C6 -169(8) . . . . ?
N2 C2 Cr1 C4 93(5) . . . . ?
N2 C2 Cr1 C5 -64(6) . . . . ?
N2 C2 Cr1 C3 -180(100) . . . . ?
N2 C2 Cr1 C1 3(5) . . . . ?
N2 C2 Cr1 C6 -91(5) . . . . ?
N1 C1 Cr1 C4 -89(4) . . . . ?
N1 C1 Cr1 C5 178(100) . . . . ?
N1 C1 Cr1 C3 -33(5) . . . . ?
N1 C1 Cr1 C2 3(4) . . . . ?
N1 C1 Cr1 C6 95(4) . . . . ?
N6 C6 Cr1 C4 10(4) . . . . ?
N6 C6 Cr1 C5 48(3) . . . . ?
N6 C6 Cr1 C3 -44(3) . . . . ?
N6 C6 Cr1 C2 -135(3) . . . . ?
N6 C6 Cr1 C1 140(3) . . . . ?
Cr1 C1 N1 Tb1 -80(4) . . . . ?
Cr1 C6 N6 Tb1 34(4) . . . 2_746 ?
O1 C10 N7 C12 2.3(8) . . . . ?
O1 C10 N7 C11 179.7(5) . . . . ?
O2 C7 N8 C9 -6.1(10) . . . . ?
O2 C7 N8 C8 -179.6(6) . . . . ?
O4 C13 N9 C14 -1.1(8) . . . . ?
O4 C13 N9 C15 -179.6(5) . . . . ?
O3 C16 N10 C18 -13.5(16) . . . . ?
O3 C16 N10 C17 -179.5(9) . . . . ?
N7 C10 O1 Tb1 177.3(4) . . . . ?
N8 C7 O2 Tb1 158.7(4) . . . . ?
N10 C16 O3 Tb1 171.4(5) . . . . ?
N9 C13 O4 Tb1 176.4(4) . . . . ?
C13 O4 Tb1 O5 149.8(7) . . . . ?
C13 O4 Tb1 O3 68.1(7) . . . . ?
C13 O4 Tb1 O1 -150.3(7) . . . . ?
C13 O4 Tb1 O2 105.5(7) . . . . ?
C13 O4 Tb1 O6 -93.0(7) . . . . ?
C13 O4 Tb1 N1 -6.5(7) . . . . ?
C13 O4 Tb1 N6 -45.1(8) . . . 2_756 ?
C16 O3 Tb1 O4 -27.9(8) . . . . ?
C16 O3 Tb1 O5 -101.0(9) . . . . ?
C16 O3 Tb1 O1 -147.8(8) . . . . ?
C16 O3 Tb1 O2 174.2(9) . . . . ?
C16 O3 Tb1 O6 4.6(10) . . . . ?
C16 O3 Tb1 N1 48.7(8) . . . . ?
C16 O3 Tb1 N6 114.0(8) . . . 2_756 ?
C10 O1 Tb1 O4 141.1(5) . . . . ?
C10 O1 Tb1 O5 -159.8(6) . . . . ?
C10 O1 Tb1 O3 -111.5(6) . . . . ?
C10 O1 Tb1 O2 -74.7(6) . . . . ?
C10 O1 Tb1 O6 84.5(6) . . . . ?
C10 O1 Tb1 N1 40.7(7) . . . . ?
C10 O1 Tb1 N6 -1.1(5) . . . 2_756 ?
C7 O2 Tb1 O4 86.0(6) . . . . ?
C7 O2 Tb1 O5 43.9(5) . . . . ?
C7 O2 Tb1 O3 125.2(6) . . . . ?
C7 O2 Tb1 O1 -30.9(5) . . . . ?
C7 O2 Tb1 O6 -64.5(6) . . . . ?
C7 O2 Tb1 N1 -175.5(5) . . . . ?
C7 O2 Tb1 N6 -112.8(6) . . . 2_756 ?
C1 N1 Tb1 O4 20.4(11) . . . . ?
C1 N1 Tb1 O5 -15.1(12) . . . . ?
C1 N1 Tb1 O3 -64.0(11) . . . . ?
C1 N1 Tb1 O1 134.3(10) . . . . ?
C1 N1 Tb1 O2 -122.5(11) . . . . ?
C1 N1 Tb1 O6 92.6(11) . . . . ?
C1 N1 Tb1 N6 176.7(11) . . . 2_756 ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.184
_refine_diff_density_min         -1.844
_refine_diff_density_rms         0.160