#------------------------------------------------------------------------------
#$Date: 2017-04-25 05:05:41 +0300 (Tue, 25 Apr 2017) $
#$Revision: 195740 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/27/7042776.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_7042776
loop_
_publ_author_name
'Liu, Mei-Jiao'
'Hu, kong-Qiu'
'Liu, Cai-Ming'
'Cui, Ai-Li'
'Kou, Hui-Zhong'
_publ_section_title
;
 Metallocyclic Ni4Ln2M2 single-molecule magnets
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT00948H
_journal_year                    2017
_chemical_formula_moiety
'C96 H100 Cr2 N20 Ni4 O18 Tb2, 2(C3 N O), 12(O), C3 H7 N O'
_chemical_formula_sum            'C105 H145 Cr2 N23 Ni4 O33 Tb2'
_chemical_formula_weight         2914.11
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2017-03-15
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2017-03-16 deposited with the CCDC.
2017-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.32(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.838(3)
_cell_length_b                   22.752(5)
_cell_length_c                   19.315(4)
_cell_measurement_reflns_used    25145
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      31.5074
_cell_measurement_theta_min      2.0720
_cell_volume                     7137(3)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      163.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            84991
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.497
_diffrn_reflns_theta_min         2.072
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    1.711
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8547
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2980
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         3.452
_refine_diff_density_min         -3.064
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     808
_refine_ls_number_reflns         23695
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.170
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_gt           0.0955
_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)+(0.0654P)²+43.7501P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2129
_refine_ls_wR_factor_ref         0.2180
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21825
_reflns_number_total             23695
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt00948h2.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7042776
_shelxl_version_number           2013-2
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Others
 Sof(C49)=Sof(C50)=Sof(C51)=1-FVAR(1)
 Sof(C49A)=Sof(C50A)=Sof(C51A)=FVAR(1)
 Fixed Sof: O4W(0.5) O8WA(0.5) O8W(0.5) O6W(0.5) C52(0.5) H52A(0.5) H52B(0.5)
 H52C(0.5) C53(0.5) H53A(0.5) H53B(0.5) H53C(0.5) O9(0.5) C54(0.5) H54(0.5)
 N12(0.5)
3.a Rotating group:
 O1W(H1WA,H1WB)
3.b Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C26(H26A,H26B), C43(H43A,H43B), C44(H44A,H44B)
3.c Me refined with riding coordinates:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C27(H27A,H27B,H27C), C42(H42A,H42B,
 H42C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C52(H52A,H52B,H52C), C53(H53A,
 H53B,H53C)
3.d Aromatic/amide H refined with riding coordinates:
 C10(H10), C13(H13), C14(H14), C15(H15), C17(H17), C19(H19), C28(H28),
 C30(H30), C31(H31), C33(H33), C34(H34), C36(H36), C37(H37), C39(H39), C40(H40),
  C48(H48), C54(H54)
3.e Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C41(H41A,H41B,H41C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_occupancy
Tb1 Tb 0.99519(2) 0.49827(2) 0.28943(2) 0.02685(7) Uani 1 1 d . .
Ni1 Ni 0.78228(5) 0.53494(3) 0.23751(4) 0.03229(15) Uani 1 1 d . .
Ni2 Ni 1.20784(5) 0.46325(4) 0.33590(5) 0.0418(2) Uani 1 1 d . .
Cr1 Cr 0.70369(5) 0.65915(4) 0.43213(5) 0.02934(18) Uani 1 1 d . .
C1 C 0.7404(3) 0.6017(2) 0.3651(3) 0.0316(10) Uani 1 1 d . .
C2 C 0.8207(4) 0.6938(2) 0.4586(3) 0.0308(10) Uani 1 1 d . .
C3 C 0.7448(3) 0.6026(2) 0.5166(3) 0.0336(11) Uani 1 1 d . .
C4 C 0.5860(4) 0.6247(3) 0.4059(5) 0.0533(18) Uani 1 1 d . .
C5 C 0.6696(4) 0.7168(3) 0.5023(4) 0.0403(13) Uani 1 1 d . .
C6 C 0.6660(4) 0.7177(3) 0.3474(4) 0.0442(15) Uani 1 1 d . .
C7 C 1.1523(4) 0.5872(3) 0.3503(3) 0.0342(11) Uani 1 1 d . .
C8 C 1.0838(5) 0.3952(3) 0.2187(4) 0.0475(18) Uani 1 1 d . .
C9 C 1.0053(5) 0.3912(3) 0.1712(4) 0.0435(15) Uani 1 1 d . .
C10 C 0.9835(6) 0.3467(3) 0.1201(5) 0.057(2) Uani 1 1 d . .
H10 H 0.9293 0.3451 0.0893 0.068 Uiso 1 1 calc R .
C11 C 0.9069(4) 0.6005(2) 0.1772(3) 0.0302(10) Uani 1 1 d . .
C12 C 1.0880(4) 0.6288(3) 0.3451(3) 0.0326(11) Uani 1 1 d . .
C13 C 1.0083(5) 0.6498(3) 0.1273(4) 0.0414(14) Uani 1 1 d . .
H13 H 1.0624 0.6515 0.1213 0.050 Uiso 1 1 calc R .
C14 C 0.9510(5) 0.6925(3) 0.0972(4) 0.0493(17) Uani 1 1 d . .
H14 H 0.9658 0.7237 0.0704 0.059 Uiso 1 1 calc R .
C15 C 0.8728(5) 0.6897(3) 0.1060(4) 0.0494(17) Uani 1 1 d . .
H15 H 0.8339 0.7192 0.0851 0.059 Uiso 1 1 calc R .
C16 C 0.8493(4) 0.6436(3) 0.1455(4) 0.0389(13) Uani 1 1 d . .
C17 C 0.7633(5) 0.6413(3) 0.1461(4) 0.0514(17) Uani 1 1 d . .
H17 H 0.7300 0.6730 0.1230 0.062 Uiso 1 1 calc R .
C18 C 0.8982(5) 0.3698(3) 0.3061(3) 0.0415(14) Uani 1 1 d . .
C19 C 0.8820(6) 0.3100(3) 0.3085(4) 0.056(2) Uani 1 1 d . .
H19 H 0.9256 0.2828 0.3257 0.068 Uiso 1 1 calc R .
C20 C 0.8352(4) 0.4112(3) 0.2805(3) 0.0367(12) Uani 1 1 d . .
C21 C 1.0387(5) 0.3597(3) 0.3768(5) 0.058(2) Uani 1 1 d . .
H21A H 1.0166 0.3210 0.3840 0.088 Uiso 1 1 calc R .
H21B H 1.0571 0.3799 0.4231 0.088 Uiso 1 1 calc R .
H21C H 1.0854 0.3549 0.3559 0.088 Uiso 1 1 calc R .
C22 C 0.9502(4) 0.6377(3) 0.3547(5) 0.053(2) Uani 1 1 d . .
H22A H 0.9727 0.6766 0.3704 0.080 Uiso 1 1 calc R .
H22B H 0.9337 0.6183 0.3941 0.080 Uiso 1 1 calc R .
H22C H 0.9021 0.6418 0.3134 0.080 Uiso 1 1 calc R .
C23 C 0.9857(4) 0.6045(2) 0.1665(3) 0.0307(10) Uani 1 1 d . .
C24 C 0.6382(5) 0.6107(4) 0.1651(5) 0.064(2) Uani 1 1 d . .
H24A H 0.6182 0.6421 0.1294 0.077 Uiso 1 1 calc R .
H24B H 0.6300 0.6242 0.2115 0.077 Uiso 1 1 calc R .
C25 C 0.5860(4) 0.5558(5) 0.1414(5) 0.066(3) Uani 1 1 d . .
C26 C 0.5987(5) 0.5106(4) 0.2017(4) 0.0559(19) Uani 1 1 d . .
H26A H 0.5896 0.5300 0.2448 0.067 Uiso 1 1 calc R .
H26B H 0.5567 0.4794 0.1870 0.067 Uiso 1 1 calc R .
C27 C 0.6039(6) 0.5282(6) 0.0741(5) 0.086(4) Uani 1 1 d . .
H27A H 0.6623 0.5175 0.0846 0.129 Uiso 1 1 calc R .
H27B H 0.5908 0.5567 0.0346 0.129 Uiso 1 1 calc R .
H27C H 0.5700 0.4929 0.0602 0.129 Uiso 1 1 calc R .
C28 C 0.6820(5) 0.4277(4) 0.2315(4) 0.0528(18) Uani 1 1 d . .
H28 H 0.6300 0.4088 0.2216 0.063 Uiso 1 1 calc R .
C29 C 0.7533(5) 0.3905(3) 0.2568(4) 0.0484(17) Uani 1 1 d . .
C30 C 0.7367(6) 0.3295(4) 0.2610(5) 0.065(2) Uani 1 1 d . .
H30 H 0.6815 0.3158 0.2471 0.077 Uiso 1 1 calc R .
C31 C 0.8002(6) 0.2902(4) 0.2851(5) 0.069(3) Uani 1 1 d . .
H31 H 0.7886 0.2494 0.2860 0.082 Uiso 1 1 calc R .
C32 C 0.8774(6) 0.4396(4) 0.1226(4) 0.063(2) Uani 1 1 d . .
H32A H 0.8899 0.4405 0.0759 0.094 Uiso 1 1 calc GR .
H32B H 0.8480 0.4756 0.1288 0.094 Uiso 1 1 calc GR .
H32C H 0.8429 0.4054 0.1249 0.094 Uiso 1 1 calc GR .
C33 C 1.0411(6) 0.3048(3) 0.1144(5) 0.062(2) Uani 1 1 d . .
H33 H 1.0271 0.2742 0.0798 0.074 Uiso 1 1 calc R .
C34 C 1.1180(7) 0.3084(3) 0.1593(5) 0.071(3) Uani 1 1 d . .
H34 H 1.1569 0.2791 0.1555 0.085 Uiso 1 1 calc R .
C35 C 1.1446(6) 0.3542(3) 0.2126(5) 0.057(2) Uani 1 1 d . .
C36 C 1.2288(6) 0.3570(3) 0.2522(5) 0.062(2) Uani 1 1 d . .
H36 H 1.2625 0.3256 0.2441 0.074 Uiso 1 1 calc R .
C37 C 1.3059(5) 0.5723(4) 0.3720(5) 0.062(2) Uani 1 1 d . .
H37 H 1.3576 0.5918 0.3845 0.074 Uiso 1 1 calc R .
C38 C 1.2336(4) 0.6089(3) 0.3626(4) 0.0494(17) Uani 1 1 d . .
C39 C 1.2454(5) 0.6711(4) 0.3673(5) 0.063(2) Uani 1 1 d . .
H39 H 1.2997 0.6861 0.3752 0.075 Uiso 1 1 calc R .
C40 C 1.1024(5) 0.6880(3) 0.3501(4) 0.0474(16) Uani 1 1 d . .
H40 H 1.0577 0.7145 0.3461 0.057 Uiso 1 1 calc R .
C41 C 1.1140(5) 0.5547(4) 0.1760(5) 0.057(2) Uani 1 1 d . .
H41A H 1.1024 0.5567 0.1236 0.085 Uiso 1 1 calc GR .
H41B H 1.1413 0.5173 0.1929 0.085 Uiso 1 1 calc GR .
H41C H 1.1501 0.5873 0.1975 0.085 Uiso 1 1 calc GR .
C42 C 0.4942(5) 0.5744(6) 0.1263(7) 0.097(4) Uani 1 1 d . .
H42A H 0.4843 0.5914 0.1698 0.146 Uiso 1 1 calc R .
H42B H 0.4590 0.5399 0.1117 0.146 Uiso 1 1 calc R .
H42C H 0.4817 0.6037 0.0876 0.146 Uiso 1 1 calc R .
C43 C 1.3531(5) 0.3881(4) 0.3276(7) 0.078(3) Uani 1 1 d . .
H43A H 1.3730 0.3575 0.2998 0.094 Uiso 1 1 calc R .
H43B H 1.3628 0.3738 0.3775 0.094 Uiso 1 1 calc R .
C44 C 1.3904(5) 0.4880(4) 0.3854(8) 0.089(4) Uani 1 1 d . .
H44A H 1.3982 0.4674 0.4319 0.107 Uiso 1 1 calc R .
H44B H 1.4328 0.5192 0.3920 0.107 Uiso 1 1 calc R .
C45 C 1.4029(6) 0.4435(5) 0.3279(8) 0.098(4) Uani 1 1 d . .
C46 C 1.3881(9) 0.4734(6) 0.2569(10) 0.143(8) Uani 1 1 d . .
H46A H 1.3299 0.4843 0.2399 0.214 Uiso 1 1 calc R .
H46B H 1.4024 0.4466 0.2223 0.214 Uiso 1 1 calc R .
H46C H 1.4223 0.5088 0.2619 0.214 Uiso 1 1 calc R .
C47 C 1.4967(7) 0.4271(7) 0.3552(11) 0.147(8) Uani 1 1 d . .
H47A H 1.5110 0.3990 0.3220 0.220 Uiso 1 1 calc R .
H47B H 1.5076 0.4095 0.4031 0.220 Uiso 1 1 calc R .
H47C H 1.5301 0.4627 0.3575 0.220 Uiso 1 1 calc R .
C48 C 1.1820(5) 0.7098(3) 0.3608(5) 0.059(2) Uani 1 1 d . .
H48 H 1.1919 0.7509 0.3637 0.071 Uiso 1 1 calc R .
C49 C 1.2801(14) 0.6508(13) 0.5626(11) 0.098(9) Uani 0.539(15) 1 d . P
C49A C 1.2042(18) 0.6477(11) 0.5397(11) 0.088(10) Uani 0.461(15) 1 d . P
C50 C 1.261(3) 0.5484(17) 0.5598(18) 0.147(16) Uani 0.539(15) 1 d . P
C50A C 1.3101(11) 0.557(2) 0.5670(19) 0.113(16) Uani 0.461(15) 1 d . P
C51 C 1.1612(7) 0.5448(7) 0.5331(7) 0.048(4) Uani 0.539(15) 1 d . P
C51A C 1.1399(13) 0.6191(10) 0.5296(9) 0.064(6) Uani 0.461(15) 1 d . P
N1 N 0.7625(4) 0.5731(2) 0.3243(3) 0.0427(12) Uani 1 1 d . .
N2 N 0.8882(3) 0.7094(2) 0.4747(3) 0.0368(10) Uani 1 1 d . .
N3 N 0.7709(4) 0.5750(3) 0.5678(4) 0.0523(16) Uani 1 1 d . .
N4 N 0.5188(5) 0.6090(5) 0.3894(7) 0.110(4) Uani 1 1 d . .
N5 N 0.6494(4) 0.7473(3) 0.5418(4) 0.0586(17) Uani 1 1 d . .
N6 N 0.6440(5) 0.7490(4) 0.2992(4) 0.069(2) Uani 1 1 d . .
N7 N 1.2652(4) 0.3960(3) 0.2972(4) 0.0586(19) Uani 1 1 d . .
N8 N 1.3074(4) 0.5155(3) 0.3652(5) 0.066(2) Uani 1 1 d . .
N9 N 0.6811(4) 0.4832(3) 0.2209(3) 0.0445(13) Uani 1 1 d . .
N10 N 0.7269(3) 0.6022(3) 0.1735(3) 0.0462(13) Uani 1 1 d . .
N11 N 1.2200(5) 0.5926(7) 0.5464(4) 0.097(4) Uani 1 1 d . .
O1 O 1.0997(3) 0.43921(19) 0.2678(2) 0.0391(10) Uani 1 1 d . .
O2 O 1.1328(3) 0.53064(18) 0.3429(2) 0.0361(9) Uani 1 1 d . .
O3 O 1.0119(3) 0.60283(18) 0.3347(2) 0.0351(9) Uani 1 1 d . .
O4 O 0.9528(3) 0.43571(19) 0.1787(2) 0.0432(10) Uani 1 1 d . .
O5 O 0.8908(2) 0.55628(16) 0.2170(2) 0.0298(8) Uani 1 1 d . .
O6 O 0.8564(3) 0.46753(17) 0.2796(2) 0.0321(8) Uani 1 1 d . .
O7 O 0.9752(3) 0.39411(17) 0.3288(2) 0.0372(9) Uani 1 1 d . .
O8 O 1.0379(3) 0.55853(18) 0.1967(2) 0.0359(9) Uani 1 1 d . .
O10 O 1.0856(4) 0.5682(3) 0.5169(3) 0.0698(18) Uani 1 1 d . .
O1W O 0.9959(4) 0.4998(2) 0.4101(3) 0.0496(12) Uani 1 1 d . .
H1WA H 1.0419 0.5156 0.4356 0.074 Uiso 1 1 d GR .
H1WB H 0.9923 0.4638 0.4251 0.074 Uiso 1 1 d GR .
O2W O 0.4785(10) 0.7838(18) 0.2241(10) 0.46(3) Uani 1 1 d . .
O3W O 0.6038(12) 0.3241(8) -0.2569(10) 0.248(11) Uani 1 1 d . .
O4W O 0.7033(13) 0.3853(17) -0.174(2) 0.26(2) Uani 0.5 1 d . P
O7W O 0.5304(12) 0.7523(5) 0.1236(13) 0.289(13) Uani 1 1 d . .
O5W O 0.4333(12) 0.8306(12) -0.0033(13) 0.313(14) Uani 1 1 d . .
O8WA O 0.1718(16) 0.6865(13) 0.0385(11) 0.137(9) Uani 0.5 1 d . P
O8W O 0.274(4) 0.693(2) 0.045(2) 0.39(4) Uani 0.5 1 d . P
O6W O 0.4895(16) 0.669(3) -0.0983(12) 0.38(4) Uani 0.5 1 d . P
C52 C 0.7308(17) 0.6300(12) -0.0642(15) 0.103(8) Uiso 0.5 1 d . P
H52A H 0.7670 0.6645 -0.0557 0.155 Uiso 0.5 1 calc R P
H52B H 0.6938 0.6318 -0.0327 0.155 Uiso 0.5 1 calc R P
H52C H 0.6983 0.6296 -0.1144 0.155 Uiso 0.5 1 calc R P
C53 C 0.7519(19) 0.5006(12) -0.0539(17) 0.110(9) Uiso 0.5 1 d . P
H53A H 0.7965 0.4717 -0.0413 0.165 Uiso 0.5 1 calc R P
H53B H 0.7198 0.4943 -0.1036 0.165 Uiso 0.5 1 calc R P
H53C H 0.7161 0.4961 -0.0217 0.165 Uiso 0.5 1 calc R P
O9 O 0.9326(15) 0.5247(11) -0.0154(13) 0.139(8) Uiso 0.5 1 d . P
C54 C 0.8823(12) 0.5635(9) -0.0260(10) 0.068(5) Uiso 0.5 1 d . P
H54 H 0.9067 0.6014 -0.0205 0.082 Uiso 0.5 1 calc R P
N12 N 0.7905(18) 0.5660(13) -0.0458(15) 0.133(9) Uiso 0.5 1 d . 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'
Cr Cr 0.3209 0.6236 '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'
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
O1 Tb1 O2 64.21(16) . .
O1 Tb1 O3 125.69(15) . .
O1 Tb1 O4 65.17(17) . .
O1 Tb1 O5 134.30(15) . .
O1 Tb1 O6 125.59(15) . .
O1 Tb1 O7 71.47(15) . .
O1 Tb1 O8 79.34(14) . .
O2 Tb1 O3 63.47(14) . .
O2 Tb1 O4 124.62(16) . .
O2 Tb1 O6 159.57(14) . .
O2 Tb1 O7 110.36(14) . .
O2 Tb1 O8 73.27(15) . .
O3 Tb1 O7 141.93(15) . .
O4 Tb1 O3 144.10(15) . .
O4 Tb1 O7 72.28(15) . .
O5 Tb1 O2 124.96(14) . .
O5 Tb1 O3 70.94(14) . .
O5 Tb1 O4 79.10(14) . .
O5 Tb1 O6 63.60(14) . .
O5 Tb1 O7 124.56(14) . .
O5 Tb1 O8 64.96(14) . .
O6 Tb1 O3 108.61(13) . .
O6 Tb1 O4 73.45(15) . .
O6 Tb1 O7 63.15(14) . .
O6 Tb1 O8 124.07(14) . .
O8 Tb1 O3 72.89(14) . .
O8 Tb1 O4 76.82(15) . .
O8 Tb1 O7 144.12(14) . .
O1W Tb1 O1 112.47(18) . .
O1W Tb1 O2 79.29(18) . .
O1W Tb1 O3 70.62(16) . .
O1W Tb1 O4 141.87(17) . .
O1W Tb1 O5 113.23(17) . .
O1W Tb1 O6 80.29(18) . .
O1W Tb1 O7 71.34(17) . .
O1W Tb1 O8 141.31(17) . .
N1 Ni1 N9 93.8(2) . .
N1 Ni1 N10 91.8(3) . .
N1 Ni1 O5 114.8(2) . .
N1 Ni1 O6 102.5(2) . .
N9 Ni1 N10 96.3(2) . .
N9 Ni1 O5 150.6(2) . .
O5 Ni1 N10 89.6(2) . .
O6 Ni1 N9 91.5(2) . .
O6 Ni1 N10 163.2(2) . .
O6 Ni1 O5 76.48(16) . .
N3 Ni2 N7 91.6(3) 3_766 .
N3 Ni2 N8 93.7(3) 3_766 .
N3 Ni2 O1 113.4(2) 3_766 .
N3 Ni2 O2 103.3(2) 3_766 .
N8 Ni2 N7 96.1(3) . .
N8 Ni2 O1 152.2(2) . .
N8 Ni2 O2 91.3(2) . .
O1 Ni2 N7 89.5(3) . .
O2 Ni2 N7 162.9(3) . .
O2 Ni2 O1 77.08(17) . .
C1 Cr1 C2 88.5(2) . .
C1 Cr1 C3 90.5(2) . .
C1 Cr1 C4 91.9(3) . .
C1 Cr1 C5 178.4(3) . .
C1 Cr1 C6 89.5(3) . .
C2 Cr1 C4 179.7(3) . .
C2 Cr1 C5 90.4(2) . .
C2 Cr1 C6 91.3(2) . .
C3 Cr1 C2 86.7(2) . .
C3 Cr1 C4 93.3(3) . .
C3 Cr1 C5 88.3(3) . .
C3 Cr1 C6 178.1(3) . .
C4 Cr1 C5 89.3(3) . .
C4 Cr1 C6 88.7(3) . .
C5 Cr1 C6 91.7(3) . .
N1 C1 Cr1 174.6(5) . .
N2 C2 Cr1 175.3(5) . .
N3 C3 Cr1 174.0(6) . .
N4 C4 Cr1 175.6(9) . .
N5 C5 Cr1 177.9(7) . .
N6 C6 Cr1 178.2(8) . .
C38 C7 C12 117.7(6) . .
O2 C7 C12 118.4(5) . .
O2 C7 C38 123.9(6) . .
C9 C8 C35 118.8(7) . .
O1 C8 C9 119.0(5) . .
O1 C8 C35 122.2(8) . .
C10 C9 C8 122.6(7) . .
O4 C9 C8 113.9(5) . .
O4 C9 C10 123.5(8) . .
C9 C10 H10 120.1 . .
C33 C10 C9 119.8(9) . .
C33 C10 H10 120.1 . .
C23 C11 C16 117.6(5) . .
O5 C11 C16 123.8(6) . .
O5 C11 C23 118.6(5) . .
C40 C12 C7 122.3(6) . .
C40 C12 O3 124.9(6) . .
O3 C12 C7 112.8(5) . .
C14 C13 H13 120.4 . .
C14 C13 C23 119.2(7) . .
C23 C13 H13 120.4 . .
C13 C14 H14 120.0 . .
C15 C14 C13 120.1(6) . .
C15 C14 H14 120.0 . .
C14 C15 H15 119.5 . .
C14 C15 C16 121.0(6) . .
C16 C15 H15 119.5 . .
C11 C16 C15 119.7(6) . .
C11 C16 C17 123.2(6) . .
C15 C16 C17 116.9(6) . .
C16 C17 H17 115.9 . .
N10 C17 C16 128.3(6) . .
N10 C17 H17 115.9 . .
C19 C18 C20 122.0(7) . .
O7 C18 C19 124.2(7) . .
O7 C18 C20 113.8(5) . .
C18 C19 H19 120.4 . .
C18 C19 C31 119.2(8) . .
C31 C19 H19 120.4 . .
C18 C20 C29 118.0(6) . .
O6 C20 C18 118.0(6) . .
O6 C20 C29 123.9(6) . .
H21A C21 H21B 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
O7 C21 H21A 109.5 . .
O7 C21 H21B 109.5 . .
O7 C21 H21C 109.5 . .
H22A C22 H22B 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O3 C22 H22A 109.5 . .
O3 C22 H22B 109.5 . .
O3 C22 H22C 109.5 . .
C13 C23 C11 122.4(5) . .
C13 C23 O8 123.5(6) . .
O8 C23 C11 114.1(5) . .
H24A C24 H24B 107.6 . .
C25 C24 H24A 108.7 . .
C25 C24 H24B 108.7 . .
N10 C24 H24A 108.7 . .
N10 C24 H24B 108.7 . .
N10 C24 C25 114.4(7) . .
C24 C25 C27 111.1(8) . .
C24 C25 C42 107.4(9) . .
C26 C25 C24 111.7(7) . .
C26 C25 C27 110.5(9) . .
C26 C25 C42 105.1(7) . .
C27 C25 C42 110.9(8) . .
C25 C26 H26A 108.7 . .
C25 C26 H26B 108.7 . .
H26A C26 H26B 107.6 . .
N9 C26 C25 114.1(7) . .
N9 C26 H26A 108.7 . .
N9 C26 H26B 108.7 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27B 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C29 C28 H28 116.3 . .
N9 C28 H28 116.3 . .
N9 C28 C29 127.4(7) . .
C20 C29 C28 124.4(6) . .
C20 C29 C30 119.8(7) . .
C30 C29 C28 115.7(7) . .
C29 C30 H30 119.8 . .
C31 C30 C29 120.4(8) . .
C31 C30 H30 119.8 . .
C19 C31 H31 119.7 . .
C30 C31 C19 120.5(7) . .
C30 C31 H31 119.7 . .
H32A C32 H32B 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
O4 C32 H32A 109.5 . .
O4 C32 H32B 109.5 . .
O4 C32 H32C 109.5 . .
C10 C33 H33 120.7 . .
C34 C33 C10 118.6(8) . .
C34 C33 H33 120.7 . .
C33 C34 H34 118.0 . .
C33 C34 C35 124.1(7) . .
C35 C34 H34 118.0 . .
C8 C35 C34 116.1(9) . .
C8 C35 C36 124.5(8) . .
C36 C35 C34 119.3(7) . .
C35 C36 H36 115.6 . .
N7 C36 C35 128.8(7) . .
N7 C36 H36 115.6 . .
C38 C37 H37 116.6 . .
N8 C37 H37 116.6 . .
N8 C37 C38 126.8(7) . .
C7 C38 C37 124.4(7) . .
C7 C38 C39 118.0(7) . .
C39 C38 C37 117.6(7) . .
C38 C39 H39 118.7 . .
C48 C39 C38 122.7(7) . .
C48 C39 H39 118.7 . .
C12 C40 H40 119.8 . .
C12 C40 C48 120.4(7) . .
C48 C40 H40 119.8 . .
H41A C41 H41B 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
O8 C41 H41A 109.5 . .
O8 C41 H41B 109.5 . .
O8 C41 H41C 109.5 . .
C25 C42 H42A 109.5 . .
C25 C42 H42B 109.5 . .
C25 C42 H42C 109.5 . .
H42A C42 H42B 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
H43A C43 H43B 107.7 . .
C45 C43 H43A 108.8 . .
C45 C43 H43B 108.8 . .
N7 C43 H43A 108.8 . .
N7 C43 H43B 108.8 . .
N7 C43 C45 113.8(7) . .
H44A C44 H44B 107.9 . .
C45 C44 H44A 109.1 . .
C45 C44 H44B 109.1 . .
N8 C44 H44A 109.1 . .
N8 C44 H44B 109.1 . .
N8 C44 C45 112.4(10) . .
C43 C45 C44 111.4(8) . .
C43 C45 C47 108.1(9) . .
C44 C45 C47 103.2(12) . .
C46 C45 C43 114.7(14) . .
C46 C45 C44 109.8(10) . .
C46 C45 C47 109.0(10) . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46B 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C45 C47 H47A 109.5 . .
C45 C47 H47B 109.5 . .
C45 C47 H47C 109.5 . .
H47A C47 H47B 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C39 C48 C40 119.0(7) . .
C39 C48 H48 120.5 . .
C40 C48 H48 120.5 . .
C49A C49 N11 50.4(15) . .
C49 C49A C51A 150(3) . .
C49 C49A N11 81(3) . .
C51A C49A N11 69.5(16) . .
C50A C50 C51 166(5) . .
C50A C50 N11 109(6) . .
N11 C50 C51 59(2) . .
C50 C50A N11 43(4) . .
C50 C51 C51A 98.7(16) . .
N11 C51 C50 46.0(14) . .
N11 C51 C51A 52.8(10) . .
O10 C51 C50 153.5(18) . .
O10 C51 C51A 55.0(9) . .
O10 C51 N11 107.9(13) . .
C49A C51A C51 110(2) . .
C49A C51A N11 56.8(17) . .
C49A C51A O10 159(3) . .
N11 C51A C51 53.6(11) . .
N11 C51A O10 102.4(16) . .
O10 C51A C51 48.8(8) . .
C1 N1 Ni1 166.8(5) . .
C3 N3 Ni2 165.2(6) . 3_766
C36 N7 Ni2 125.2(5) . .
C36 N7 C43 116.3(7) . .
C43 N7 Ni2 118.2(7) . .
C37 N8 Ni2 125.4(5) . .
C37 N8 C44 115.8(8) . .
C44 N8 Ni2 118.8(6) . .
C26 N9 Ni1 119.3(5) . .
C28 N9 Ni1 125.0(5) . .
C28 N9 C26 115.4(7) . .
C17 N10 Ni1 125.9(5) . .
C17 N10 C24 116.7(6) . .
C24 N10 Ni1 117.1(5) . .
C49 N11 C50A 82.6(17) . .
C49A N11 C49 48.1(16) . .
C49A N11 C50A 130.5(19) . .
C49A N11 C51 127.1(15) . .
C49A N11 C51A 53.7(15) . .
C50 N11 C49 110(3) . .
C50 N11 C49A 158(3) . .
C50 N11 C50A 28(3) . .
C50 N11 C51 75(3) . .
C50 N11 C51A 148(3) . .
C51 N11 C49 174.8(16) . .
C51 N11 C50A 102.3(17) . .
C51A N11 C49 101.5(17) . .
C51A N11 C50A 175.7(18) . .
C51A N11 C51 73.6(11) . .
Ni2 O1 Tb1 108.65(19) . .
C8 O1 Tb1 122.0(4) . .
C8 O1 Ni2 129.2(4) . .
Ni2 O2 Tb1 106.85(19) . .
C7 O2 Tb1 121.9(4) . .
C7 O2 Ni2 127.2(4) . .
C12 O3 Tb1 117.9(3) . .
C12 O3 C22 115.8(5) . .
C22 O3 Tb1 126.2(4) . .
C9 O4 Tb1 117.4(4) . .
C9 O4 C32 115.5(5) . .
C32 O4 Tb1 127.1(4) . .
Ni1 O5 Tb1 108.71(16) . .
C11 O5 Tb1 122.2(3) . .
C11 O5 Ni1 128.5(4) . .
Ni1 O6 Tb1 107.32(17) . .
C20 O6 Tb1 122.6(4) . .
C20 O6 Ni1 126.9(4) . .
C18 O7 Tb1 118.0(3) . .
C18 O7 C21 117.5(5) . .
C21 O7 Tb1 124.3(4) . .
C23 O8 Tb1 116.2(3) . .
C23 O8 C41 116.1(5) . .
C41 O8 Tb1 127.4(4) . .
C51 O10 C51A 76.1(11) . .
Tb1 O1W H1WA 109.8 . .
Tb1 O1W H1WB 109.6 . .
H1WA O1W H1WB 109.0 . .
H52A C52 H52B 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
N12 C52 H52A 109.5 . .
N12 C52 H52B 109.5 . .
N12 C52 H52C 109.5 . .
H53A C53 H53B 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
N12 C53 H53A 109.5 . .
N12 C53 H53B 109.5 . .
N12 C53 H53C 109.5 . .
O9 C54 H54 112.5 . .
O9 C54 N12 135(2) . .
N12 C54 H54 112.5 . .
C53 N12 C52 124(2) . .
C54 N12 C52 126(2) . .
C54 N12 C53 111(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O1 2.337(4) .
Tb1 O2 2.391(4) .
Tb1 O3 2.525(4) .
Tb1 O4 2.511(5) .
Tb1 O5 2.343(4) .
Tb1 O6 2.399(4) .
Tb1 O7 2.538(4) .
Tb1 O8 2.508(4) .
Tb1 O1W 2.327(5) .
Ni1 N1 1.992(6) .
Ni1 N9 2.026(6) .
Ni1 N10 2.032(6) .
Ni1 O5 2.029(4) .
Ni1 O6 2.008(4) .
Ni2 N3 1.997(6) 3_766
Ni2 N7 2.054(7) .
Ni2 N8 2.011(7) .
Ni2 O1 2.020(5) .
Ni2 O2 2.014(4) .
Cr1 C1 2.047(6) .
Cr1 C2 2.057(6) .
Cr1 C3 2.049(6) .
Cr1 C4 2.066(7) .
Cr1 C5 2.072(7) .
Cr1 C6 2.074(7) .
C1 N1 1.156(8) .
C2 N2 1.153(7) .
C3 N3 1.157(8) .
C4 N4 1.149(10) .
C5 N5 1.149(9) .
C6 N6 1.154(9) .
C7 C12 1.421(8) .
C7 C38 1.415(9) .
C7 O2 1.326(7) .
C8 C9 1.398(11) .
C8 C35 1.413(9) .
C8 O1 1.357(8) .
C9 C10 1.394(10) .
C9 O4 1.378(7) .
C10 H10 0.9500 .
C10 C33 1.385(11) .
C11 C16 1.402(7) .
C11 C23 1.399(8) .
C11 O5 1.335(6) .
C12 C40 1.369(9) .
C12 O3 1.377(7) .
C13 H13 0.9500 .
C13 C14 1.383(9) .
C13 C23 1.390(8) .
C14 H14 0.9500 .
C14 C15 1.372(11) .
C15 H15 0.9500 .
C15 C16 1.415(9) .
C16 C17 1.451(10) .
C17 H17 0.9500 .
C17 N10 1.273(9) .
C18 C19 1.392(9) .
C18 C20 1.408(9) .
C18 O7 1.371(8) .
C19 H19 0.9500 .
C19 C31 1.405(13) .
C20 C29 1.415(9) .
C20 O6 1.331(7) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C21 O7 1.446(8) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C22 O3 1.439(7) .
C23 O8 1.392(6) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C24 C25 1.525(14) .
C24 N10 1.473(9) .
C25 C26 1.525(12) .
C25 C27 1.545(14) .
C25 C42 1.553(12) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C26 N9 1.477(10) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28 0.9500 .
C28 C29 1.444(12) .
C28 N9 1.279(10) .
C29 C30 1.421(10) .
C30 H30 0.9500 .
C30 C31 1.377(13) .
C31 H31 0.9500 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C32 O4 1.438(9) .
C33 H33 0.9500 .
C33 C34 1.357(14) .
C34 H34 0.9500 .
C34 C35 1.450(13) .
C35 C36 1.423(13) .
C36 H36 0.9500 .
C36 N7 1.280(12) .
C37 H37 0.9500 .
C37 C38 1.446(11) .
C37 N8 1.300(11) .
C38 C39 1.428(11) .
C39 H39 0.9500 .
C39 C48 1.365(12) .
C40 H40 0.9500 .
C40 C48 1.391(11) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C41 O8 1.441(8) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C43 C45 1.514(15) .
C43 N7 1.451(11) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C44 C45 1.558(19) .
C44 N8 1.487(11) .
C45 C46 1.491(19) .
C45 C47 1.572(14) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48 0.9500 .
C49 C49A 1.24(3) .
C49 N11 1.65(3) .
C49A C51A 1.23(3) .
C49A N11 1.28(3) .
C50 C50A 0.82(6) .
C50 C51 1.62(6) .
C50 N11 1.21(4) .
C50A N11 1.67(3) .
C51 C51A 1.72(3) .
C51 N11 1.447(17) .
C51 O10 1.338(14) .
C51A N11 1.43(2) .
C51A O10 1.46(2) .
N3 Ni2 1.998(6) 3_766
O1W H1WA 0.8779 .
O1W H1WB 0.8775 .
O8WA O8W 1.70(7) .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C52 N12 1.75(4) .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C53 N12 1.62(4) .
O9 C54 1.20(3) .
C54 H54 0.9500 .
C54 N12 1.49(3) .
