#------------------------------------------------------------------------------
#$Date: 2016-03-05 12:12:10 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177851 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/80/7038016.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7038016
loop_
_publ_author_name
'Upadhyay, Apoorva'
'Das, Chinmoy'
'Langley, Stuart K.'
'Murray, Keith S.'
'Srivastava, Anant K.'
'Shanmugam, Maheswaran'
_publ_section_title
;
 Heteronuclear Ni(ii)-Ln(iii) (Ln = La, Pr, Tb, Dy) complexes: synthesis
 and single-molecule magnet behaviour.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3616
_journal_page_last               3626
_journal_paper_doi               10.1039/c5dt04102c
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C86 H83 Cl0.5 N6.5 Ni2 O16.49 Tb'
_chemical_formula_weight         1765.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-01-02 deposited with the CCDC.
2016-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.960(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.819(5)
_cell_length_b                   23.509(6)
_cell_length_c                   18.669(4)
_cell_measurement_reflns_used    5970
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.79
_cell_measurement_theta_min      2.33
_cell_volume                     8677(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX-II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0868
_diffrn_reflns_av_unetI/netI     0.0814
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            30422
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.346
_exptl_absorpt_coefficient_mu    1.318
_exptl_absorpt_correction_T_max  0.9204
_exptl_absorpt_correction_T_min  0.8755
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_description       Needle
_exptl_crystal_F_000             3624
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.070
_refine_diff_density_max         4.498
_refine_diff_density_min         -3.607
_refine_diff_density_rms         0.312
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         7657
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.1256
_refine_ls_R_factor_gt           0.0833
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1448P)²+173.3099P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2333
_refine_ls_wR_factor_ref         0.2721
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5118
_reflns_number_total             7657
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt04102c2.cif
_cod_data_source_block           Ni2Tb
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7038016--7038019.cif.
;
_cod_original_cell_volume        8677(4)
_cod_original_formula_sum        'C86 H83 Cl0.50 N6.50 Ni2 O16.49 Tb'
_cod_database_code               7038016
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.858
_shelx_estimated_absorpt_t_max   0.913
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.84838(5) 0.40274(5) 0.73286(6) 0.0125(3) Uani 1 1 d . . . . .
Tb1 Tb 1.0000 0.40236(3) 0.7500 0.0176(2) Uani 1 2 d S T P . .
O11 O 0.8828(3) 0.3967(3) 0.6496(4) 0.0148(13) Uani 1 1 d . . . . .
O12 O 0.9475(3) 0.4054(3) 0.5719(4) 0.0181(14) Uani 1 1 d . . . . .
O31 O 1.0677(3) 0.3517(3) 0.7059(4) 0.0174(14) Uani 1 1 d . . . . .
O32 O 0.9627(3) 0.2903(3) 0.6638(4) 0.0218(15) Uani 1 1 d . . . . .
O51 O 0.9262(3) 0.4599(3) 0.7765(4) 0.0140(13) Uani 1 1 d . . . . .
O52 O 1.0412(3) 0.5103(3) 0.8485(4) 0.0171(14) Uani 1 1 d . . . . .
N11 N 0.7767(4) 0.3388(3) 0.6624(5) 0.0198(18) Uani 1 1 d . . . . .
N31 N 1.1631(4) 0.3960(3) 0.6608(5) 0.0212(18) Uani 1 1 d . . . . .
N51 N 0.7809(4) 0.4724(3) 0.6784(5) 0.0196(18) Uani 1 1 d . . . . .
C11 C 0.7902(5) 0.3448(4) 0.5398(6) 0.022(2) Uani 1 1 d . . . . .
C12 C 0.7614(6) 0.3236(4) 0.4570(6) 0.028(2) Uani 1 1 d . . . . .
H12A H 0.7194 0.3040 0.4326 0.034 Uiso 1 1 calc R U . . .
C13 C 0.7937(5) 0.3312(4) 0.4129(6) 0.029(2) Uani 1 1 d . . . . .
H13A H 0.7738 0.3169 0.3581 0.034 Uiso 1 1 calc R U . . .
C14 C 0.8563(5) 0.3600(4) 0.4476(6) 0.022(2) Uani 1 1 d . . . . .
H14A H 0.8780 0.3655 0.4160 0.026 Uiso 1 1 calc R U . . .
C15 C 0.8857(5) 0.3802(4) 0.5280(6) 0.018(2) Uani 1 1 d . . . . .
C16 C 0.8528(5) 0.3744(4) 0.5747(6) 0.0144(19) Uani 1 1 d . . . . .
C17 C 0.7581(5) 0.3276(4) 0.5858(6) 0.027(2) Uani 1 1 d . . . . .
H17A H 0.7183 0.3053 0.5565 0.033 Uiso 1 1 calc R U . . .
C18 C 0.7370(5) 0.3112(5) 0.6929(6) 0.027(2) Uani 1 1 d . . . . .
C19 C 0.6691(5) 0.3232(5) 0.6617(7) 0.034(3) Uani 1 1 d . . . . .
H19A H 0.6470 0.3494 0.6174 0.041 Uiso 1 1 calc R U . . .
C20 C 0.6327(7) 0.2970(6) 0.6947(8) 0.049(4) Uani 1 1 d . . . . .
H20A H 0.5860 0.3051 0.6724 0.059 Uiso 1 1 calc R U . . .
C21 C 0.6652(7) 0.2594(6) 0.7599(7) 0.048(4) Uani 1 1 d . . . . .
H21A H 0.6410 0.2424 0.7836 0.057 Uiso 1 1 calc R U . . .
C22 C 0.7336(8) 0.2461(5) 0.7910(8) 0.047(3) Uani 1 1 d . . . . .
H22A H 0.7554 0.2196 0.8351 0.056 Uiso 1 1 calc R U . . .
C23 C 0.7698(7) 0.2716(5) 0.7575(7) 0.035(3) Uani 1 1 d . . . . .
H23A H 0.8160 0.2623 0.7780 0.042 Uiso 1 1 calc R U . . .
C24 C 0.9777(5) 0.4273(5) 0.5260(6) 0.025(2) Uani 1 1 d . . . . .
H24A H 1.0217 0.4443 0.5643 0.038 Uiso 1 1 calc R U . . .
H24B H 0.9839 0.3963 0.4954 0.038 Uiso 1 1 calc R U . . .
H24C H 0.9480 0.4564 0.4871 0.038 Uiso 1 1 calc R U . . .
C31 C 1.0840(5) 0.3161(4) 0.5973(6) 0.025(2) Uani 1 1 d . . . . .
C32 C 1.0617(6) 0.2755(5) 0.5317(6) 0.032(3) Uani 1 1 d . . . . .
H32A H 1.0818 0.2756 0.4977 0.039 Uiso 1 1 calc R U . . .
C33 C 1.0126(6) 0.2368(5) 0.5165(7) 0.038(3) Uani 1 1 d . . . . .
H33A H 1.0019 0.2080 0.4762 0.046 Uiso 1 1 calc R U . . .
C34 C 0.9774(6) 0.2396(5) 0.5609(7) 0.031(3) Uani 1 1 d . . . . .
H34A H 0.9417 0.2137 0.5489 0.037 Uiso 1 1 calc R U . . .
C35 C 0.9954(5) 0.2797(4) 0.6209(6) 0.021(2) Uani 1 1 d . . . . .
C36 C 1.0506(5) 0.3175(4) 0.6430(6) 0.019(2) Uani 1 1 d . . . . .
C37 C 1.1354(6) 0.3555(5) 0.6074(7) 0.029(2) Uani 1 1 d . . . . .
H37A H 1.1391 0.3606 0.5566 0.034 Uiso 1 1 calc R U . A 1
C38 C 1.2117(3) 0.4282(3) 0.6510(4) 0.027(2) Uani 1 1 d G U . . .
C39 C 1.2679(3) 0.4000(2) 0.6580(5) 0.028(2) Uani 1 1 d G U . . .
H39A H 1.2726 0.3601 0.6679 0.034 Uiso 1 1 calc R U . . .
C40 C 1.3171(3) 0.4299(3) 0.6506(5) 0.033(2) Uani 1 1 d G U . . .
H40A H 1.3554 0.4106 0.6554 0.040 Uiso 1 1 calc R U . . .
C41 C 1.3101(3) 0.4882(3) 0.6361(5) 0.034(2) Uani 1 1 d G U . . .
H41A H 1.3437 0.5087 0.6310 0.041 Uiso 1 1 calc R U . . .
C42 C 1.2540(3) 0.5165(2) 0.6290(4) 0.031(2) Uani 1 1 d G U . . .
H42A H 1.2492 0.5563 0.6191 0.038 Uiso 1 1 calc R U . . .
C43 C 1.2048(3) 0.4865(3) 0.6364(4) 0.027(2) Uani 1 1 d G U . . .
H43A H 1.1664 0.5058 0.6316 0.032 Uiso 1 1 calc R U . . .
C44 C 0.9146(5) 0.2484(5) 0.6589(7) 0.030(2) Uani 1 1 d . . . . .
H44A H 0.8947 0.2609 0.6921 0.045 Uiso 1 1 calc R U . . .
H44B H 0.8789 0.2439 0.6012 0.045 Uiso 1 1 calc R U . . .
H44C H 0.9377 0.2119 0.6800 0.045 Uiso 1 1 calc R U . . .
C51 C 0.8645(5) 0.5481(4) 0.7533(6) 0.020(2) Uani 1 1 d . . . . .
C52 C 0.8692(5) 0.6072(4) 0.7678(6) 0.022(2) Uani 1 1 d . . . . .
H52A H 0.8289 0.6289 0.7477 0.026 Uiso 1 1 calc R U . . .
C53 C 0.9310(5) 0.6342(4) 0.8107(6) 0.024(2) Uani 1 1 d . . . . .
H53A H 0.9328 0.6742 0.8193 0.029 Uiso 1 1 calc R U . . .
C54 C 0.9907(5) 0.6031(4) 0.8413(6) 0.018(2) Uani 1 1 d . . . . .
H54A H 1.0333 0.6215 0.8717 0.022 Uiso 1 1 calc R U . . .
C55 C 0.9874(5) 0.5452(4) 0.8269(6) 0.017(2) Uani 1 1 d . . . . .
C56 C 0.9239(5) 0.5155(4) 0.7845(5) 0.0167(19) Uani 1 1 d . . . . .
C57 C 0.7984(5) 0.5244(4) 0.7018(6) 0.017(2) Uani 1 1 d . . . . .
H57A H 0.7621 0.5508 0.6821 0.020 Uiso 1 1 calc R U . . .
C58 C 0.7093(5) 0.4631(4) 0.6225(6) 0.021(2) Uani 1 1 d . . . . .
C59 C 0.6631(5) 0.4736(5) 0.6496(7) 0.028(2) Uani 1 1 d . . . . .
H59A H 0.6780 0.4878 0.7037 0.033 Uiso 1 1 calc R U . . .
C60 C 0.5944(6) 0.4629(6) 0.5952(7) 0.041(3) Uani 1 1 d . . . . .
H60A H 0.5627 0.4676 0.6135 0.049 Uiso 1 1 calc R U . . .
C61 C 0.5721(6) 0.4453(5) 0.5139(7) 0.038(3) Uani 1 1 d . . . . .
H61A H 0.5253 0.4392 0.4768 0.045 Uiso 1 1 calc R U . . .
C62 C 0.6189(5) 0.4368(5) 0.4879(7) 0.033(3) Uani 1 1 d . . . . .
H62A H 0.6041 0.4246 0.4330 0.039 Uiso 1 1 calc R U . . .
C63 C 0.6871(5) 0.4462(5) 0.5423(6) 0.026(2) Uani 1 1 d . . . . .
H63A H 0.7189 0.4409 0.5240 0.032 Uiso 1 1 calc R U . . .
C64 C 1.1067(5) 0.5313(5) 0.9085(6) 0.025(2) Uani 1 1 d . . . . .
H64A H 1.1410 0.5024 0.9188 0.038 Uiso 1 1 calc R U . . .
H64B H 1.1167 0.5660 0.8875 0.038 Uiso 1 1 calc R U . . .
H64C H 1.1072 0.5398 0.9602 0.038 Uiso 1 1 calc R U . . .
Cl1 Cl 1.0819(4) 0.3984(4) 0.6126(5) 0.018(2) Uani 0.264(8) 1 d . U P B 1
O72 O 0.4853(11) 0.4889(9) 0.6794(9) 0.068(7) Uani 0.472(15) 1 d D U P B 2
N71 N 0.5000 0.4670(10) 0.7500 0.066(8) Uani 0.472(15) 2 d DS TU P B 2
O71 O 0.5000 0.4106(10) 0.7500 0.067(8) Uani 0.472(15) 2 d DS TU P B 2
O1S O 0.4562(12) 0.2552(10) 0.6691(13) 0.079(7) Uiso 0.5 1 d D U P . .
O2WS O 0.3369(15) 0.1859(13) 0.5655(18) 0.032(7) Uiso 0.25 1 d . . P . .
C1S C 0.5000 0.279(2) 0.7500 0.108(15) Uiso 0.5 2 d DS U P . .
O2S O 0.4513(13) 0.3660(12) 0.5958(15) 0.093(8) Uiso 0.5 1 d D U P . .
C2S C 0.4064(16) 0.3952(13) 0.5203(17) 0.064(8) Uiso 0.5 1 d D U P . .
O3S O 0.590(2) 0.618(2) 0.718(3) 0.068(11) Uiso 0.25 1 d D U P . .
C3S C 0.549(3) 0.606(3) 0.754(4) 0.071(15) Uiso 0.25 1 d D U P . .
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'
Ni Ni 0.3393 1.1124 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O51 Ni1 O31 77.3(2) . 2_756
O51 Ni1 O11 76.3(2) . .
O31 Ni1 O11 77.3(2) 2_756 .
O51 Ni1 N11 163.4(3) . .
O31 Ni1 N11 98.4(3) 2_756 .
O11 Ni1 N11 87.1(3) . .
O51 Ni1 N51 87.8(3) . .
O31 Ni1 N51 165.0(3) 2_756 .
O11 Ni1 N51 98.6(3) . .
N11 Ni1 N51 95.7(3) . .
O51 Ni1 N31 99.4(3) . 2_756
O31 Ni1 N31 87.3(3) 2_756 2_756
O11 Ni1 N31 164.5(3) . 2_756
N11 Ni1 N31 96.3(3) . 2_756
N51 Ni1 N31 96.1(3) . 2_756
O51 Ni1 Cl1 69.0(3) . 2_756
O31 Ni1 Cl1 57.1(3) 2_756 2_756
O11 Ni1 Cl1 127.0(3) . 2_756
N11 Ni1 Cl1 122.3(3) . 2_756
N51 Ni1 Cl1 118.2(3) . 2_756
N31 Ni1 Cl1 39.5(3) 2_756 2_756
O51 Ni1 Tb1 46.01(16) . .
O31 Ni1 Tb1 46.09(17) 2_756 .
O11 Ni1 Tb1 45.67(17) . .
N11 Ni1 Tb1 120.1(2) . .
N51 Ni1 Tb1 121.3(2) . .
N31 Ni1 Tb1 121.2(2) 2_756 .
Cl1 Ni1 Tb1 81.7(2) 2_756 .
O11 Tb1 O11 173.6(3) 2_756 .
O11 Tb1 O51 64.2(2) 2_756 2_756
O11 Tb1 O51 119.8(2) . 2_756
O11 Tb1 O51 119.8(2) 2_756 .
O11 Tb1 O51 64.2(2) . .
O51 Tb1 O51 111.3(3) 2_756 .
O11 Tb1 O31 65.2(2) 2_756 .
O11 Tb1 O31 111.4(2) . .
O51 Tb1 O31 64.6(2) 2_756 .
O51 Tb1 O31 172.2(2) . .
O11 Tb1 O31 111.4(2) 2_756 2_756
O11 Tb1 O31 65.2(2) . 2_756
O51 Tb1 O31 172.2(2) 2_756 2_756
O51 Tb1 O31 64.6(2) . 2_756
O31 Tb1 O31 120.4(3) . 2_756
O11 Tb1 O12 123.99(19) 2_756 .
O11 Tb1 O12 56.20(19) . .
O51 Tb1 O12 71.47(19) 2_756 .
O51 Tb1 O12 106.87(19) . .
O31 Tb1 O12 65.8(2) . .
O31 Tb1 O12 115.8(2) 2_756 .
O11 Tb1 O12 56.20(19) 2_756 2_756
O11 Tb1 O12 123.99(19) . 2_756
O51 Tb1 O12 106.87(19) 2_756 2_756
O51 Tb1 O12 71.47(19) . 2_756
O31 Tb1 O12 115.8(2) . 2_756
O31 Tb1 O12 65.8(2) 2_756 2_756
O12 Tb1 O12 177.2(2) . 2_756
O11 Tb1 Ni1 38.40(15) 2_756 2_756
O11 Tb1 Ni1 141.63(15) . 2_756
O51 Tb1 Ni1 37.86(15) 2_756 2_756
O51 Tb1 Ni1 141.86(15) . 2_756
O31 Tb1 Ni1 38.17(15) . 2_756
O31 Tb1 Ni1 142.08(15) 2_756 2_756
O12 Tb1 Ni1 85.69(13) . 2_756
O12 Tb1 Ni1 94.30(13) 2_756 2_756
O11 Tb1 Ni1 141.63(15) 2_756 .
O11 Tb1 Ni1 38.40(15) . .
O51 Tb1 Ni1 141.86(15) 2_756 .
O51 Tb1 Ni1 37.86(15) . .
O31 Tb1 Ni1 142.08(15) . .
O31 Tb1 Ni1 38.16(15) 2_756 .
O12 Tb1 Ni1 94.30(13) . .
O12 Tb1 Ni1 85.69(13) 2_756 .
Ni1 Tb1 Ni1 179.69(5) 2_756 .
C16 O11 Ni1 129.2(6) . .
C16 O11 Tb1 129.9(6) . .
Ni1 O11 Tb1 95.9(2) . .
C15 O12 C24 117.2(7) . .
C15 O12 Tb1 112.9(5) . .
C24 O12 Tb1 129.9(5) . .
C36 O31 Ni1 129.3(6) . 2_756
C36 O31 Tb1 131.1(6) . .
Ni1 O31 Tb1 95.7(2) 2_756 .
C35 O32 C44 117.3(8) . .
C56 O51 Ni1 128.4(6) . .
C56 O51 Tb1 130.9(6) . .
Ni1 O51 Tb1 96.1(2) . .
C55 O52 C64 117.3(7) . .
C17 N11 C18 114.8(8) . .
C17 N11 Ni1 123.5(7) . .
C18 N11 Ni1 120.9(6) . .
C37 N31 C38 113.7(8) . .
C37 N31 Cl1 67.2(7) . .
C38 N31 Cl1 131.4(7) . .
C37 N31 Ni1 122.3(7) . 2_756
C38 N31 Ni1 122.9(6) . 2_756
Cl1 N31 Ni1 82.9(4) . 2_756
C57 N51 C58 115.6(8) . .
C57 N51 Ni1 122.6(6) . .
C58 N51 Ni1 121.0(6) . .
C16 C11 C12 118.7(9) . .
C16 C11 C17 124.0(9) . .
C12 C11 C17 116.7(9) . .
C13 C12 C11 120.6(10) . .
C13 C12 H12A 119.7 . .
C11 C12 H12A 119.7 . .
C12 C13 C14 121.0(9) . .
C12 C13 H13A 119.5 . .
C14 C13 H13A 119.5 . .
C15 C14 C13 119.5(9) . .
C15 C14 H14A 120.2 . .
C13 C14 H14A 120.2 . .
O12 C15 C14 126.7(9) . .
O12 C15 C16 112.3(8) . .
C14 C15 C16 121.0(9) . .
O11 C16 C15 117.4(8) . .
O11 C16 C11 123.5(8) . .
C15 C16 C11 119.1(8) . .
N11 C17 C11 128.0(9) . .
N11 C17 H17A 116.0 . .
C11 C17 H17A 116.0 . .
C19 C18 C23 120.0(10) . .
C19 C18 N11 122.3(10) . .
C23 C18 N11 117.7(10) . .
C18 C19 C20 120.8(12) . .
C18 C19 H19A 119.6 . .
C20 C19 H19A 119.6 . .
C21 C20 C19 119.6(13) . .
C21 C20 H20A 120.2 . .
C19 C20 H20A 120.2 . .
C20 C21 C22 120.2(11) . .
C20 C21 H21A 119.9 . .
C22 C21 H21A 119.9 . .
C23 C22 C21 120.3(12) . .
C23 C22 H22A 119.9 . .
C21 C22 H22A 119.9 . .
C22 C23 C18 119.1(12) . .
C22 C23 H23A 120.4 . .
C18 C23 H23A 120.4 . .
O12 C24 H24A 109.5 . .
O12 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
O12 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C36 C31 C32 117.9(9) . .
C36 C31 C37 124.4(9) . .
C32 C31 C37 117.5(9) . .
C36 C31 Cl1 80.0(7) . .
C32 C31 Cl1 139.4(9) . .
C37 C31 Cl1 54.6(6) . .
C33 C32 C31 121.8(10) . .
C33 C32 H32A 119.1 . .
C31 C32 H32A 119.1 . .
C32 C33 C34 119.9(10) . .
C32 C33 H33A 120.0 . .
C34 C33 H33A 120.0 . .
C35 C34 C33 119.2(10) . .
C35 C34 H34A 120.4 . .
C33 C34 H34A 120.4 . .
C34 C35 O32 125.6(9) . .
C34 C35 C36 122.0(9) . .
O32 C35 C36 112.3(8) . .
O31 C36 C31 123.5(9) . .
O31 C36 C35 117.8(8) . .
C31 C36 C35 118.7(9) . .
O31 C36 Cl1 73.3(6) . .
C31 C36 Cl1 61.2(6) . .
C35 C36 Cl1 144.9(8) . .
N31 C37 C31 129.0(10) . .
N31 C37 Cl1 65.6(7) . .
C31 C37 Cl1 79.5(7) . .
N31 C37 H37A 113.9 . .
C31 C37 H37A 113.9 . .
Cl1 C37 H37A 113.9 . .
C39 C38 C43 120.0 . .
C39 C38 N31 118.2(5) . .
C43 C38 N31 121.8(5) . .
C40 C39 C38 120.0 . .
C40 C39 H39A 120.0 . .
C38 C39 H39A 120.0 . .
C41 C40 C39 120.0 . .
C41 C40 H40A 120.0 . .
C39 C40 H40A 120.0 . .
C40 C41 C42 120.0 . .
C40 C41 H41A 120.0 . .
C42 C41 H41A 120.0 . .
C43 C42 C41 120.0 . .
C43 C42 H42A 120.0 . .
C41 C42 H42A 120.0 . .
C42 C43 C38 120.0 . .
C42 C43 H43A 120.0 . .
C38 C43 H43A 120.0 . .
O32 C44 H44A 109.5 . .
O32 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
O32 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C56 C51 C52 119.6(9) . .
C56 C51 C57 122.6(9) . .
C52 C51 C57 117.7(9) . .
C53 C52 C51 121.6(9) . .
C53 C52 H52A 119.2 . .
C51 C52 H52A 119.2 . .
C52 C53 C54 120.1(9) . .
C52 C53 H53A 119.9 . .
C54 C53 H53A 119.9 . .
C55 C54 C53 119.4(9) . .
C55 C54 H54A 120.3 . .
C53 C54 H54A 120.3 . .
O52 C55 C54 125.7(9) . .
O52 C55 C56 112.5(8) . .
C54 C55 C56 121.8(9) . .
O51 C56 C51 125.3(9) . .
O51 C56 C55 117.2(8) . .
C51 C56 C55 117.5(9) . .
N51 C57 C51 129.6(9) . .
N51 C57 H57A 115.2 . .
C51 C57 H57A 115.2 . .
C63 C58 C59 120.6(9) . .
C63 C58 N51 119.7(9) . .
C59 C58 N51 119.6(9) . .
C60 C59 C58 118.5(10) . .
C60 C59 H59A 120.8 . .
C58 C59 H59A 120.8 . .
C61 C60 C59 120.6(11) . .
C61 C60 H60A 119.7 . .
C59 C60 H60A 119.7 . .
C62 C61 C60 119.6(11) . .
C62 C61 H61A 120.2 . .
C60 C61 H61A 120.2 . .
C63 C62 C61 120.0(10) . .
C63 C62 H62A 120.0 . .
C61 C62 H62A 120.0 . .
C58 C63 C62 120.6(10) . .
C58 C63 H63A 119.7 . .
C62 C63 H63A 119.7 . .
O52 C64 H64A 109.5 . .
O52 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
O52 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
N31 Cl1 C37 47.1(5) . .
N31 Cl1 C31 86.6(6) . .
C37 Cl1 C31 45.9(5) . .
N31 Cl1 C36 104.8(6) . .
C37 Cl1 C36 80.2(6) . .
C31 Cl1 C36 38.7(4) . .
N31 Cl1 Ni1 57.7(4) . 2_756
C37 Cl1 Ni1 91.7(5) . 2_756
C31 Cl1 Ni1 99.2(4) . 2_756
C36 Cl1 Ni1 80.8(4) . 2_756
O72 N71 O72 133(2) 2_656 .
O72 N71 O71 113.5(10) 2_656 .
O72 N71 O71 113.5(10) . .
O1S C1S O1S 134(4) 2_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O51 2.044(6) .
Ni1 O31 2.057(6) 2_756
Ni1 O11 2.068(6) .
Ni1 N11 2.125(8) .
Ni1 N51 2.127(8) .
Ni1 N31 2.133(8) 2_756
Ni1 Cl1 2.505(8) 2_756
Ni1 Tb1 3.3117(13) .
Tb1 O11 2.382(6) 2_756
Tb1 O11 2.382(6) .
Tb1 O51 2.396(6) 2_756
Tb1 O51 2.396(6) .
Tb1 O31 2.398(6) .
Tb1 O31 2.398(6) 2_756
Tb1 O12 2.918(7) .
Tb1 O12 2.918(7) 2_756
Tb1 Ni1 3.3117(13) 2_756
O11 C16 1.320(11) .
O12 C15 1.362(11) .
O12 C24 1.436(11) .
O31 C36 1.312(11) .
O31 Ni1 2.057(6) 2_756
O32 C35 1.363(12) .
O32 C44 1.443(12) .
O51 C56 1.319(11) .
O52 C55 1.360(11) .
O52 C64 1.435(11) .
N11 C17 1.300(13) .
N11 C18 1.443(13) .
N31 C37 1.292(13) .
N31 C38 1.431(9) .
N31 Cl1 1.606(12) .
N31 Ni1 2.133(8) 2_756
N51 C57 1.291(12) .
N51 C58 1.450(12) .
C11 C16 1.420(13) .
C11 C12 1.435(13) .
C11 C17 1.437(14) .
C12 C13 1.363(16) .
C12 H12A 0.9500 .
C13 C14 1.411(14) .
C13 H13A 0.9500 .
C14 C15 1.386(13) .
C14 H14A 0.9500 .
C15 C16 1.415(13) .
C17 H17A 0.9500 .
C18 C19 1.384(15) .
C18 C23 1.408(16) .
C19 C20 1.400(17) .
C19 H19A 0.9500 .
C20 C21 1.38(2) .
C20 H20A 0.9500 .
C21 C22 1.40(2) .
C21 H21A 0.9500 .
C22 C23 1.396(16) .
C22 H22A 0.9500 .
C23 H23A 0.9500 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C31 C36 1.399(13) .
C31 C32 1.432(14) .
C31 C37 1.432(15) .
C31 Cl1 1.961(13) .
C32 C33 1.358(16) .
C32 H32A 0.9500 .
C33 C34 1.412(16) .
C33 H33A 0.9500 .
C34 C35 1.362(14) .
C34 H34A 0.9500 .
C35 C36 1.423(14) .
C36 Cl1 2.204(13) .
C37 Cl1 1.625(14) .
C37 H37A 1.0000 .
C38 C39 1.3900 .
C38 C43 1.3900 .
C39 C40 1.3900 .
C39 H39A 0.9500 .
C40 C41 1.3900 .
C40 H40A 0.9500 .
C41 C42 1.3900 .
C41 H41A 0.9500 .
C42 C43 1.3900 .
C42 H42A 0.9500 .
C43 H43A 0.9500 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C51 C56 1.406(13) .
C51 C52 1.408(14) .
C51 C57 1.438(14) .
C52 C53 1.380(15) .
C52 H52A 0.9500 .
C53 C54 1.393(14) .
C53 H53A 0.9500 .
C54 C55 1.384(13) .
C54 H54A 0.9500 .
C55 C56 1.438(13) .
C57 H57A 0.9500 .
C58 C63 1.379(14) .
C58 C59 1.402(14) .
C59 C60 1.401(16) .
C59 H59A 0.9500 .
C60 C61 1.399(17) .
C60 H60A 0.9500 .
C61 C62 1.390(16) .
C61 H61A 0.9500 .
C62 C63 1.388(15) .
C62 H62A 0.9500 .
C63 H63A 0.9500 .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
Cl1 Ni1 2.505(8) 2_756
O72 N71 1.293(9) .
N71 O72 1.293(9) 2_656
N71 O71 1.324(10) .
O1S C1S 1.445(10) .
C1S O1S 1.445(10) 2_656
O2S C2S 1.437(10) .
O3S C3S 1.433(10) .
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_4
C16 C11 C12 C13 0.6(16) . .
C17 C11 C12 C13 -171.0(10) . .
C11 C12 C13 C14 0.1(17) . .
C12 C13 C14 C15 0.8(16) . .
C24 O12 C15 C14 18.2(14) . .
Tb1 O12 C15 C14 -159.9(8) . .
C24 O12 C15 C16 -163.8(8) . .
Tb1 O12 C15 C16 18.1(9) . .
C13 C14 C15 O12 175.4(9) . .
C13 C14 C15 C16 -2.5(15) . .
Ni1 O11 C16 C15 174.8(6) . .
Tb1 O11 C16 C15 -36.5(11) . .
Ni1 O11 C16 C11 -5.7(13) . .
Tb1 O11 C16 C11 142.9(8) . .
O12 C15 C16 O11 4.4(12) . .
C14 C15 C16 O11 -177.4(8) . .
O12 C15 C16 C11 -175.0(8) . .
C14 C15 C16 C11 3.2(14) . .
C12 C11 C16 O11 178.4(9) . .
C17 C11 C16 O11 -10.7(15) . .
C12 C11 C16 C15 -2.2(14) . .
C17 C11 C16 C15 168.7(9) . .
C18 N11 C17 C11 -174.9(10) . .
Ni1 N11 C17 C11 15.1(16) . .
C16 C11 C17 N11 5.1(18) . .
C12 C11 C17 N11 176.2(11) . .
C17 N11 C18 C19 -64.6(13) . .
Ni1 N11 C18 C19 105.6(10) . .
C17 N11 C18 C23 116.3(11) . .
Ni1 N11 C18 C23 -73.4(11) . .
C23 C18 C19 C20 1.2(16) . .
N11 C18 C19 C20 -177.8(10) . .
C18 C19 C20 C21 0.8(18) . .
C19 C20 C21 C22 -2.0(19) . .
C20 C21 C22 C23 1.2(19) . .
C21 C22 C23 C18 0.8(17) . .
C19 C18 C23 C22 -2.0(16) . .
N11 C18 C23 C22 177.1(10) . .
C36 C31 C32 C33 -4.1(17) . .
C37 C31 C32 C33 -179.2(11) . .
Cl1 C31 C32 C33 -112.6(14) . .
C31 C32 C33 C34 6.3(19) . .
C32 C33 C34 C35 -2.8(18) . .
C33 C34 C35 O32 174.4(10) . .
C33 C34 C35 C36 -2.8(17) . .
C44 O32 C35 C34 14.3(14) . .
C44 O32 C35 C36 -168.3(8) . .
Ni1 O31 C36 C31 -9.7(14) 2_756 .
Tb1 O31 C36 C31 142.5(8) . .
Ni1 O31 C36 C35 169.7(6) 2_756 .
Tb1 O31 C36 C35 -38.1(12) . .
Ni1 O31 C36 Cl1 -46.5(6) 2_756 .
Tb1 O31 C36 Cl1 105.7(6) . .
C32 C31 C36 O31 178.0(9) . .
C37 C31 C36 O31 -7.3(17) . .
Cl1 C31 C36 O31 -40.8(10) . .
C32 C31 C36 C35 -1.4(15) . .
C37 C31 C36 C35 173.3(10) . .
Cl1 C31 C36 C35 139.8(9) . .
C32 C31 C36 Cl1 -141.2(11) . .
C37 C31 C36 Cl1 33.5(9) . .
C34 C35 C36 O31 -174.6(9) . .
O32 C35 C36 O31 7.9(12) . .
C34 C35 C36 C31 4.8(15) . .
O32 C35 C36 C31 -172.7(9) . .
C34 C35 C36 Cl1 84.8(16) . .
O32 C35 C36 Cl1 -92.7(13) . .
C38 N31 C37 C31 -178.2(10) . .
Cl1 N31 C37 C31 -51.4(12) . .
Ni1 N31 C37 C31 13.4(16) 2_756 .
C38 N31 C37 Cl1 -126.8(8) . .
Ni1 N31 C37 Cl1 64.8(7) 2_756 .
C36 C31 C37 N31 4.5(19) . .
C32 C31 C37 N31 179.3(11) . .
Cl1 C31 C37 N31 46.4(11) . .
C36 C31 C37 Cl1 -41.9(11) . .
C32 C31 C37 Cl1 132.8(10) . .
C37 N31 C38 C39 -60.5(10) . .
Cl1 N31 C38 C39 -140.3(7) . .
Ni1 N31 C38 C39 107.8(6) 2_756 .
C37 N31 C38 C43 120.8(8) . .
Cl1 N31 C38 C43 41.1(11) . .
Ni1 N31 C38 C43 -70.9(8) 2_756 .
C43 C38 C39 C40 0.0 . .
N31 C38 C39 C40 -178.7(7) . .
C38 C39 C40 C41 0.0 . .
C39 C40 C41 C42 0.0 . .
C40 C41 C42 C43 0.0 . .
C41 C42 C43 C38 0.0 . .
C39 C38 C43 C42 0.0 . .
N31 C38 C43 C42 178.6(7) . .
C56 C51 C52 C53 1.5(14) . .
C57 C51 C52 C53 -174.5(9) . .
C51 C52 C53 C54 -0.5(15) . .
C52 C53 C54 C55 1.3(14) . .
C64 O52 C55 C54 16.6(13) . .
C64 O52 C55 C56 -164.5(8) . .
C53 C54 C55 O52 175.7(8) . .
C53 C54 C55 C56 -3.1(14) . .
Ni1 O51 C56 C51 -9.5(13) . .
Tb1 O51 C56 C51 140.4(8) . .
Ni1 O51 C56 C55 172.2(6) . .
Tb1 O51 C56 C55 -37.9(11) . .
C52 C51 C56 O51 178.6(8) . .
C57 C51 C56 O51 -5.6(15) . .
C52 C51 C56 C55 -3.1(13) . .
C57 C51 C56 C55 172.7(8) . .
O52 C55 C56 O51 3.4(11) . .
C54 C55 C56 O51 -177.6(8) . .
O52 C55 C56 C51 -175.0(8) . .
C54 C55 C56 C51 4.0(13) . .
C58 N51 C57 C51 -177.0(9) . .
Ni1 N51 C57 C51 13.2(14) . .
C56 C51 C57 N51 2.9(16) . .
C52 C51 C57 N51 178.8(9) . .
C57 N51 C58 C63 113.4(10) . .
Ni1 N51 C58 C63 -76.6(10) . .
C57 N51 C58 C59 -64.1(12) . .
Ni1 N51 C58 C59 106.0(9) . .
C63 C58 C59 C60 4.2(16) . .
N51 C58 C59 C60 -178.3(10) . .
C58 C59 C60 C61 -3.8(18) . .
C59 C60 C61 C62 2.0(19) . .
C60 C61 C62 C63 -0.5(19) . .
C59 C58 C63 C62 -2.9(16) . .
N51 C58 C63 C62 179.7(9) . .
C61 C62 C63 C58 1.0(17) . .
C38 N31 Cl1 C37 102.2(10) . .
Ni1 N31 Cl1 C37 -129.5(7) 2_756 .
C37 N31 Cl1 C31 26.4(7) . .
C38 N31 Cl1 C31 128.5(9) . .
Ni1 N31 Cl1 C31 -103.1(4) 2_756 .
C37 N31 Cl1 C36 60.9(7) . .
C38 N31 Cl1 C36 163.0(7) . .
Ni1 N31 Cl1 C36 -68.7(4) 2_756 .
C37 N31 Cl1 Ni1 129.5(7) . 2_756
C38 N31 Cl1 Ni1 -128.3(9) . 2_756
C31 C37 Cl1 N31 141.8(9) . .
N31 C37 Cl1 C31 -141.8(9) . .
N31 C37 Cl1 C36 -121.0(7) . .
C31 C37 Cl1 C36 20.8(6) . .
N31 C37 Cl1 Ni1 -40.7(5) . 2_756
C31 C37 Cl1 Ni1 101.2(6) . 2_756
