# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_20250804_gdcomtfmpbn
_database_code_depnum_ccdc_archive 'CCDC 2513513'
loop_
_audit_author_name
_audit_author_address
'Takayuki Ishida'
;The University of ElectroCommunications
Japan
;
_audit_update_record             
;
2025-12-05 deposited with the CCDC.	2026-03-16 downloaded from the CCDC.
;
_audit_creation_date             2025-09-19
_audit_creation_method           
;
Olex2 1.5-ac5-018
(compiled 2021.09.08 svn.r13c46975 for Rigaku Oxford Diffraction, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        GdCo5TFPBN
_chemical_formula_moiety         'C55 H47 Co F36 Gd N4 O14'
_chemical_formula_sum            'C55 H47 Co F36 Gd N4 O14'
_chemical_formula_weight         1888.14
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C55 H47 Co Gd F36 N4 O14'
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   32.3700(4)
_cell_length_b                   11.45068(13)
_cell_length_c                   20.3085(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.1372(12)
_cell_angle_gamma                90
_cell_volume                     7484.36(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    32126
_cell_measurement_temperature    99.9(2)
_cell_measurement_theta_max      32.0270
_cell_measurement_theta_min      2.4830
_shelx_estimated_absorpt_T_max   0.907
_shelx_estimated_absorpt_T_min   0.797
_exptl_absorpt_coefficient_mu    1.248
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3728
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-23 -10 19 0.0302
34 8 10 0.0797
-46 1 3 0.0748
-9 15 8 0.0274
46 0 -3 0.0634
-7 -15 -7 0.0276
18 13 -15 0.0184
8 -8 24 0.0557
-34 -5 -15 0.0782
26 1 -25 0.0158
7 -15 -8 0.0175
-12 -14 11 0.0210

_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-23.3168 -9.7258 19.0124 0.1690 0.7238 0.6690
33.6360 8.3414 10.1434 0.0727 0.2845 -0.9559
-45.5888 0.6907 3.4127 -0.6583 0.1532 0.7370
-8.8199 15.3063 7.7737 -0.8516 0.2053 -0.4823
45.6166 0.4288 -2.8897 0.6052 -0.1403 -0.7836
-6.5729 -15.4383 -6.7926 0.6468 -0.1579 0.7462
18.3564 12.5197 -15.0743 -0.3679 -0.5962 -0.7136
7.7937 -8.0140 23.7117 0.5207 0.8527 0.0425
-34.4715 -4.5438 -14.5389 -0.2724 -0.4538 0.8484
26.0209 1.3674 -25.0045 0.2649 -0.8947 -0.3596
6.7345 -15.4505 -7.5516 0.8301 -0.1952 0.5224
-12.1538 -14.3914 11.2404 0.5395 0.4669 0.7007

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.868
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            69358
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.868
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.865
_diffrn_reflns_theta_min         2.108
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.868
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -12.00  22.00   0.50   11.21    --    4.52  99.00  36.00   68
  2  ω    -17.00  10.00   0.50   11.21    --    4.52 -99.00 -69.00   54
  3  ω    -30.00  -4.00   0.50   11.21    --   -5.30  99.00  36.00   52
  4  ω    -14.00  34.00   0.50   11.21    --    4.52 -99.00  60.00   96
  5  ω    -27.00   0.00   0.50   11.21    --    4.52   0.00  90.00   54
  6  ω    -16.00  14.00   0.50   11.21    --    4.52 -99.00  90.00   60
  7  ω    -14.00  34.00   0.50   11.21    --    4.52 -99.00-120.00   96
  8  ω    -35.00   7.00   0.50   11.21    --    4.52   0.00 -60.00   84
  9  ω    -77.00  14.00   0.50   11.21    --   -5.30 -77.00 -60.00  182
 10  ω    -30.00   0.00   0.50   11.21    --   -5.30 -38.00 120.00   60
 11  ω    -75.00 -45.00   0.50   11.21    --   -5.30 -38.00 120.00   60
 12  ω    -54.00  -5.00   0.50   11.21    --   -5.30   0.00   0.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0137919000
_diffrn_orient_matrix_UB_12      -0.0482591000
_diffrn_orient_matrix_UB_13      0.0011180000
_diffrn_orient_matrix_UB_21      -0.0008362000
_diffrn_orient_matrix_UB_22      -0.0046677000
_diffrn_orient_matrix_UB_23      0.0346563000
_diffrn_orient_matrix_UB_31      -0.0171700000
_diffrn_orient_matrix_UB_32      -0.0385594000
_diffrn_orient_matrix_UB_33      -0.0055952000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9232
_reflns_number_total             11156
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-ac5-018 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-018 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    
'olex2.solve 1.5-ac5-018 (Bourhis et al., 2015)'
_refine_diff_density_max         0.862
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         11156
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0321
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0193P)²+14.6905P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0693
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 F13, F14, F15, F16, F17, F18, F16A, F17A, F18A, C21, C21, C21, C21, C21, C21,
 C24, C24, C24, C24, C24, C24
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
F13 \\sim F14 \\sim F15 \\sim F16 \\sim F17 \\sim F18 \\sim F16A \\sim F17A
\\sim F18A: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
within 2A
4. Rigid body (RIGU) restrains
 F13, F14, F15, F16, F17, F18, F16A, F17A, F18A, C21, C21, C21, C21, C21, C21,
 C24, C24, C24, C24, C24, C24
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(F1A)=Sof(F2A)=Sof(F3A)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(1)
 Sof(F16A)=Sof(F17A)=Sof(F18A)=1-FVAR(2)
 Sof(F16)=Sof(F17)=Sof(F18)=FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C18(H18), C23(H23), C26(H26)
6.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.5000 0.25292(2) 0.2500 0.01825(4) Uani 1 2 d S T P . .
Co1 Co 0.7500 0.2500 0.5000 0.01389(6) Uani 1 2 d S . P . .
F4 F 0.53572(6) 0.0261(2) 0.04893(11) 0.0947(8) Uani 1 1 d . . . . .
F5 F 0.57719(9) 0.1719(2) 0.05777(11) 0.1011(8) Uani 1 1 d . . . . .
F6 F 0.59980(6) 0.0009(2) 0.08152(11) 0.0858(7) Uani 1 1 d . . . . .
F10 F 0.43384(5) 0.55511(13) 0.37669(7) 0.0502(4) Uani 1 1 d . . . . .
F11 F 0.40388(4) 0.59561(15) 0.28044(8) 0.0518(4) Uani 1 1 d . . . . .
F12 F 0.45044(5) 0.70941(12) 0.32676(8) 0.0511(4) Uani 1 1 d . . . . .
F1 F 0.6424(4) 0.3099(11) 0.1638(4) 0.063(2) Uani 0.68(3) 1 d . . P A 1
F2 F 0.6695(3) 0.1366(6) 0.1648(3) 0.0650(18) Uani 0.68(3) 1 d . . P A 1
F3 F 0.7058(2) 0.2799(10) 0.1960(3) 0.0572(16) Uani 0.68(3) 1 d . . P A 1
F7 F 0.53675(6) -0.15193(15) 0.32502(11) 0.0783(6) Uani 1 1 d . . . B 1
F8 F 0.59766(6) -0.16387(15) 0.29416(12) 0.0852(7) Uani 1 1 d . . . C 1
F9 F 0.58649(6) -0.05078(13) 0.37450(10) 0.0689(5) Uani 1 1 d . . . D 1
F13 F 0.82914(5) 0.09940(13) 0.34141(8) 0.0532(4) Uani 1 1 d . . . E 1
F14 F 0.82886(5) 0.25390(17) 0.28344(7) 0.0617(5) Uani 1 1 d . . . F 1
F15 F 0.86461(4) 0.24610(13) 0.37815(7) 0.0429(3) Uani 1 1 d . . . G 1
F16 F 0.67311(5) 0.49368(18) 0.34081(14) 0.0566(6) Uani 0.920(4) 1 d . U P H 1
F17 F 0.72605(6) 0.5328(2) 0.29000(10) 0.0555(6) Uani 0.920(4) 1 d . U P H 1
F18 F 0.72238(9) 0.59890(13) 0.38619(9) 0.0590(7) Uani 0.920(4) 1 d . U P H 1
F1A F 0.6954(9) 0.326(2) 0.1983(8) 0.079(5) Uani 0.32(3) 1 d . . P A 2
F2A F 0.6351(4) 0.2634(19) 0.1575(6) 0.043(3) Uani 0.32(3) 1 d . . P A 2
F3A F 0.6827(9) 0.1490(18) 0.1688(8) 0.085(6) Uani 0.32(3) 1 d . . P A 2
F16A F 0.6956(7) 0.5780(16) 0.3948(9) 0.036(3) Uani 0.080(4) 1 d . U P H 2
F17A F 0.6819(7) 0.4762(18) 0.3088(11) 0.040(3) Uani 0.080(4) 1 d . U P H 2
F18A F 0.7315(6) 0.5766(17) 0.3203(12) 0.040(3) Uani 0.080(4) 1 d . U P H 2
O1 O 0.55058(4) 0.32839(12) 0.33182(6) 0.0237(3) Uani 1 1 d . . . . .
O2 O 0.71011(4) 0.10844(11) 0.47876(6) 0.0179(2) Uani 1 1 d . . . . .
O3 O 0.53778(5) 0.18189(13) 0.16563(8) 0.0339(3) Uani 1 1 d . . . . .
O4 O 0.53936(5) 0.09167(12) 0.29333(8) 0.0349(3) Uani 1 1 d . . . . .
O5 O 0.46783(4) 0.41794(11) 0.29229(6) 0.0185(2) Uani 1 1 d . . . . .
O6 O 0.71988(4) 0.36141(10) 0.43095(6) 0.0177(2) Uani 1 1 d . . . . .
O7 O 0.78711(4) 0.20254(11) 0.43078(6) 0.0193(2) Uani 1 1 d . . . . .
N1 N 0.58034(4) 0.30327(13) 0.37695(7) 0.0186(3) Uani 1 1 d . . . . .
N2 N 0.70421(4) 0.06489(12) 0.41965(7) 0.0176(3) Uani 1 1 d . . . . .
C1 C 0.61592(5) 0.25083(15) 0.35536(8) 0.0172(3) Uani 1 1 d . . . . .
C2 C 0.62328(5) 0.26645(15) 0.28924(9) 0.0200(3) Uani 1 1 d . . . . .
H2 H 0.6047 0.3114 0.2600 0.024 Uiso 1 1 calc R U . . .
C3 C 0.65801(6) 0.21540(16) 0.26723(9) 0.0213(3) Uani 1 1 d . . . . .
C4 C 0.68535(5) 0.14701(15) 0.30865(9) 0.0201(3) Uani 1 1 d . . . . .
H4 H 0.7091 0.1128 0.2928 0.024 Uiso 1 1 calc R U . . .
C5 C 0.67697(5) 0.13014(14) 0.37361(8) 0.0169(3) Uani 1 1 d . . . . .
C6 C 0.64282(5) 0.18278(14) 0.39776(8) 0.0170(3) Uani 1 1 d . . . . .
H6 H 0.6379 0.1724 0.4427 0.020 Uiso 1 1 calc R U . . .
C7 C 0.66818(7) 0.2371(2) 0.19764(10) 0.0322(4) Uani 1 1 d . . . . .
C8 C 0.57491(6) 0.34138(17) 0.44702(9) 0.0231(4) Uani 1 1 d . . . . .
C9 C 0.53954(7) 0.4304(2) 0.44229(11) 0.0405(6) Uani 1 1 d . . . . .
H9A H 0.5462 0.4954 0.4138 0.061 Uiso 1 1 calc R U . . .
H9B H 0.5360 0.4601 0.4866 0.061 Uiso 1 1 calc R U . . .
H9C H 0.5137 0.3929 0.4235 0.061 Uiso 1 1 calc R U . . .
C10 C 0.56241(7) 0.2338(2) 0.48527(11) 0.0361(5) Uani 1 1 d . . . . .
H10A H 0.5384 0.1961 0.4606 0.054 Uiso 1 1 calc R U . . .
H10B H 0.5552 0.2580 0.5289 0.054 Uiso 1 1 calc R U . . .
H10C H 0.5857 0.1788 0.4908 0.054 Uiso 1 1 calc R U . . .
C11 C 0.61484(6) 0.39952(18) 0.47759(10) 0.0274(4) Uani 1 1 d . . . . .
H11A H 0.6373 0.3419 0.4822 0.041 Uiso 1 1 calc R U . . .
H11B H 0.6106 0.4306 0.5213 0.041 Uiso 1 1 calc R U . . .
H11C H 0.6222 0.4634 0.4489 0.041 Uiso 1 1 calc R U . . .
C12 C 0.71468(6) -0.06341(15) 0.41444(9) 0.0233(4) Uani 1 1 d . . . . .
C13 C 0.70588(8) -0.10658(18) 0.34342(10) 0.0339(5) Uani 1 1 d . . . . .
H13A H 0.6770 -0.0887 0.3268 0.051 Uiso 1 1 calc R U . . .
H13B H 0.7103 -0.1912 0.3421 0.051 Uiso 1 1 calc R U . . .
H13C H 0.7247 -0.0676 0.3156 0.051 Uiso 1 1 calc R U . . .
C14 C 0.68717(8) -0.12732(18) 0.45964(12) 0.0370(5) Uani 1 1 d . . . . .
H14A H 0.6931 -0.0982 0.5051 0.055 Uiso 1 1 calc R U . . .
H14B H 0.6929 -0.2113 0.4587 0.055 Uiso 1 1 calc R U . . .
H14C H 0.6579 -0.1133 0.4441 0.055 Uiso 1 1 calc R U . . .
C15 C 0.76067(7) -0.07768(18) 0.43859(11) 0.0323(4) Uani 1 1 d . . . . .
H15A H 0.7774 -0.0348 0.4091 0.048 Uiso 1 1 calc R U . . .
H15B H 0.7681 -0.1607 0.4385 0.048 Uiso 1 1 calc R U . . .
H15C H 0.7661 -0.0467 0.4837 0.048 Uiso 1 1 calc R U . . .
C16 C 0.56782(9) 0.0727(3) 0.08551(16) 0.0591(8) Uani 1 1 d . . . . .
C17 C 0.55730(7) 0.0898(2) 0.15680(13) 0.0403(5) Uani 1 1 d . . . . .
C18 C 0.56880(7) 0.0027(2) 0.20318(15) 0.0466(7) Uani 1 1 d . . . . .
H18 H 0.5839 -0.0633 0.1905 0.056 Uiso 1 1 calc R U . . .
C19 C 0.55851(7) 0.01107(17) 0.26749(14) 0.0397(6) Uani 1 1 d . . . . .
C20 C 0.57016(8) -0.0906(2) 0.31592(17) 0.0538(8) Uani 1 1 d . . . . .
C21 C 0.43998(6) 0.59807(18) 0.31811(10) 0.0283(4) Uani 1 1 d . . . . .
C22 C 0.47192(5) 0.52542(15) 0.28507(8) 0.0182(3) Uani 1 1 d . . . . .
C23 C 0.5000 0.5851(2) 0.2500 0.0233(5) Uani 1 2 d S T P . .
H23 H 0.5000 0.6681 0.2500 0.028 Uiso 1 2 calc R U P . .
C24 C 0.71357(6) 0.50632(17) 0.34874(10) 0.0269(4) Uani 1 1 d . U . . .
C25 C 0.73558(5) 0.39863(15) 0.38130(8) 0.0192(3) Uani 1 1 d . . . . .
C26 C 0.76998(6) 0.35559(18) 0.35306(9) 0.0245(4) Uani 1 1 d . . . . .
H26 H 0.7783 0.3925 0.3147 0.029 Uiso 1 1 calc R U . . .
C27 C 0.79240(5) 0.25987(16) 0.37979(8) 0.0203(3) Uani 1 1 d . . . . .
C28 C 0.82899(6) 0.21547(19) 0.34449(9) 0.0262(4) Uani 1 1 d . . . . .


_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
Gd1 O1 2.3680(13) . ?
Gd1 O1 2.3680(12) 2_655 ?
Gd1 O3 2.3541(14) 2_655 ?
Gd1 O3 2.3540(14) . ?
Gd1 O4 2.3596(14) 2_655 ?
Gd1 O4 2.3596(14) . ?
Gd1 O5 2.3630(12) . ?
Gd1 O5 2.3630(12) 2_655 ?
Co1 O2 2.0884(12) 7_656 ?
Co1 O2 2.0884(12) . ?
Co1 O6 2.0621(11) 7_656 ?
Co1 O6 2.0621(11) . ?
Co1 O7 2.0187(12) 7_656 ?
Co1 O7 2.0187(12) . ?
F4 C16 1.323(3) . ?
F5 C16 1.318(4) . ?
F6 C16 1.331(3) . ?
F10 C21 1.322(2) . ?
F11 C21 1.327(3) . ?
F12 C21 1.326(2) . ?
F1 C7 1.319(6) . ?
F2 C7 1.333(6) . ?
F3 C7 1.316(7) . ?
F7 C20 1.319(3) . ?
F8 C20 1.333(3) . ?
F9 C20 1.330(3) . ?
F13 C28 1.331(3) . ?
F14 C28 1.315(2) . ?
F15 C28 1.323(2) . ?
F16 C24 1.310(3) . ?
F17 C24 1.335(3) . ?
F18 C24 1.318(3) . ?
F1A C7 1.346(15) . ?
F2A C7 1.311(12) . ?
F3A C7 1.282(14) . ?
F16A C24 1.415(18) . ?
F17A C24 1.28(2) . ?
F18A C24 1.178(18) . ?
O1 N1 1.2890(18) . ?
O2 N2 1.2951(18) . ?
O3 C17 1.252(3) . ?
O4 C19 1.257(3) . ?
O5 C22 1.248(2) . ?
O6 C25 1.252(2) . ?
O7 C27 1.253(2) . ?
N1 C1 1.410(2) . ?
N1 C8 1.516(2) . ?
N2 C5 1.426(2) . ?
N2 C12 1.514(2) . ?
C1 C2 1.400(2) . ?
C1 C6 1.395(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.383(3) . ?
C3 C4 1.395(2) . ?
C3 C7 1.506(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(2) . ?
C5 C6 1.394(2) . ?
C6 H6 0.9500 . ?
C8 C9 1.529(3) . ?
C8 C10 1.533(3) . ?
C8 C11 1.526(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.523(3) . ?
C12 C14 1.532(3) . ?
C12 C15 1.526(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.535(4) . ?
C17 C18 1.395(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.385(4) . ?
C19 C20 1.544(3) . ?
C21 C22 1.536(2) . ?
C22 C23 1.393(2) . ?
C23 C22 1.393(2) 2_655 ?
C23 H23 0.9500 . ?
C24 C25 1.538(2) . ?
C25 C26 1.396(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.392(3) . ?
C27 C28 1.535(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
O1 Gd1 O1 137.19(6) . 2_655 ?
O3 Gd1 O1 105.24(5) 2_655 2_655 ?
O3 Gd1 O1 89.39(5) 2_655 . ?
O3 Gd1 O1 89.39(5) . 2_655 ?
O3 Gd1 O1 105.24(5) . . ?
O3 Gd1 O3 139.57(8) . 2_655 ?
O3 Gd1 O4 76.11(5) 2_655 . ?
O3 Gd1 O4 72.49(6) 2_655 2_655 ?
O3 Gd1 O4 72.50(6) . . ?
O3 Gd1 O4 76.11(5) . 2_655 ?
O3 Gd1 O5 74.23(5) . 2_655 ?
O3 Gd1 O5 145.52(5) . . ?
O3 Gd1 O5 74.23(5) 2_655 . ?
O3 Gd1 O5 145.52(5) 2_655 2_655 ?
O4 Gd1 O1 73.66(5) . . ?
O4 Gd1 O1 148.50(5) . 2_655 ?
O4 Gd1 O1 148.49(5) 2_655 . ?
O4 Gd1 O1 73.66(5) 2_655 2_655 ?
O4 Gd1 O4 77.01(7) 2_655 . ?
O4 Gd1 O5 137.02(5) . . ?
O4 Gd1 O5 121.32(5) . 2_655 ?
O4 Gd1 O5 137.02(5) 2_655 2_655 ?
O4 Gd1 O5 121.33(5) 2_655 . ?
O5 Gd1 O1 70.40(4) . 2_655 ?
O5 Gd1 O1 75.62(4) . . ?
O5 Gd1 O1 75.63(4) 2_655 2_655 ?
O5 Gd1 O1 70.41(4) 2_655 . ?
O5 Gd1 O5 73.81(6) . 2_655 ?
O2 Co1 O2 180.0 7_656 . ?
O6 Co1 O2 84.10(5) 7_656 . ?
O6 Co1 O2 84.10(5) . 7_656 ?
O6 Co1 O2 95.90(5) . . ?
O6 Co1 O2 95.90(5) 7_656 7_656 ?
O6 Co1 O6 180.0 7_656 . ?
O7 Co1 O2 87.25(5) 7_656 . ?
O7 Co1 O2 92.75(5) 7_656 7_656 ?
O7 Co1 O2 92.75(5) . . ?
O7 Co1 O2 87.25(5) . 7_656 ?
O7 Co1 O6 88.07(5) 7_656 7_656 ?
O7 Co1 O6 91.93(5) . 7_656 ?
O7 Co1 O6 88.07(5) . . ?
O7 Co1 O6 91.93(5) 7_656 . ?
O7 Co1 O7 180.0 . 7_656 ?
N1 O1 Gd1 145.64(11) . . ?
N2 O2 Co1 121.14(10) . . ?
C17 O3 Gd1 134.80(17) . . ?
C19 O4 Gd1 133.58(16) . . ?
C22 O5 Gd1 133.59(11) . . ?
C25 O6 Co1 123.73(11) . . ?
C27 O7 Co1 125.35(12) . . ?
O1 N1 C1 116.57(14) . . ?
O1 N1 C8 116.75(14) . . ?
C1 N1 C8 126.50(14) . . ?
O2 N2 C5 115.19(13) . . ?
O2 N2 C12 115.24(13) . . ?
C5 N2 C12 126.16(14) . . ?
C2 C1 N1 118.18(15) . . ?
C6 C1 N1 121.51(15) . . ?
C6 C1 C2 120.29(15) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 118.92(16) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 C4 121.84(16) . . ?
C2 C3 C7 120.02(17) . . ?
C4 C3 C7 118.08(17) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 C3 118.39(16) . . ?
C5 C4 H4 120.8 . . ?
C4 C5 N2 121.73(15) . . ?
C4 C5 C6 121.14(15) . . ?
C6 C5 N2 117.01(15) . . ?
C1 C6 H6 120.3 . . ?
C5 C6 C1 119.39(16) . . ?
C5 C6 H6 120.3 . . ?
F1 C7 F2 109.7(6) . . ?
F1 C7 C3 113.8(3) . . ?
F2 C7 C3 110.4(4) . . ?
F3 C7 F1 106.7(5) . . ?
F3 C7 F2 103.2(4) . . ?
F3 C7 C3 112.4(3) . . ?
F1A C7 C3 108.9(7) . . ?
F2A C7 F1A 108.9(9) . . ?
F2A C7 C3 112.1(6) . . ?
F3A C7 F1A 109.1(9) . . ?
F3A C7 F2A 102.3(9) . . ?
F3A C7 C3 115.3(7) . . ?
N1 C8 C9 107.11(15) . . ?
N1 C8 C10 107.92(16) . . ?
N1 C8 C11 109.24(14) . . ?
C9 C8 C10 109.33(18) . . ?
C11 C8 C9 109.31(18) . . ?
C11 C8 C10 113.72(16) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C13 111.14(15) . . ?
N2 C12 C14 105.84(15) . . ?
N2 C12 C15 107.43(15) . . ?
C13 C12 C14 110.53(18) . . ?
C13 C12 C15 110.30(17) . . ?
C15 C12 C14 111.48(17) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
F4 C16 F6 106.6(2) . . ?
F4 C16 C17 109.9(2) . . ?
F5 C16 F4 108.1(3) . . ?
F5 C16 F6 106.9(3) . . ?
F5 C16 C17 112.2(2) . . ?
F6 C16 C17 112.9(3) . . ?
O3 C17 C16 114.1(3) . . ?
O3 C17 C18 127.4(2) . . ?
C18 C17 C16 118.4(2) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 120.9(2) . . ?
C19 C18 H18 119.5 . . ?
O4 C19 C18 128.6(2) . . ?
O4 C19 C20 112.6(2) . . ?
C18 C19 C20 118.8(2) . . ?
F7 C20 F8 107.3(2) . . ?
F7 C20 F9 108.1(3) . . ?
F7 C20 C19 110.04(19) . . ?
F8 C20 C19 112.9(3) . . ?
F9 C20 F8 107.3(2) . . ?
F9 C20 C19 110.99(19) . . ?
F10 C21 F11 107.64(18) . . ?
F10 C21 F12 107.42(18) . . ?
F10 C21 C22 111.39(16) . . ?
F11 C21 C22 109.21(16) . . ?
F12 C21 F11 107.05(18) . . ?
F12 C21 C22 113.86(16) . . ?
O5 C22 C21 113.45(15) . . ?
O5 C22 C23 128.85(17) . . ?
C23 C22 C21 117.66(17) . . ?
C22 C23 C22 121.2(2) 2_655 . ?
C22 C23 H23 119.4 . . ?
C22 C23 H23 119.4 2_655 . ?
F16 C24 F17 108.02(19) . . ?
F16 C24 F18 108.2(2) . . ?
F16 C24 C25 112.05(16) . . ?
F17 C24 C25 113.33(17) . . ?
F18 C24 F17 105.4(2) . . ?
F18 C24 C25 109.57(16) . . ?
F16A C24 C25 112.7(7) . . ?
F17A C24 F16A 102.5(13) . . ?
F17A C24 C25 111.0(9) . . ?
F18A C24 F16A 100.7(13) . . ?
F18A C24 F17A 106.0(14) . . ?
F18A C24 C25 121.9(10) . . ?
O6 C25 C24 114.20(16) . . ?
O6 C25 C26 128.42(16) . . ?
C26 C25 C24 117.38(16) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 C25 121.55(16) . . ?
C27 C26 H26 119.2 . . ?
O7 C27 C26 128.52(16) . . ?
O7 C27 C28 113.14(16) . . ?
C26 C27 C28 118.34(16) . . ?
F13 C28 C27 111.07(16) . . ?
F14 C28 F13 106.84(18) . . ?
F14 C28 F15 108.25(18) . . ?
F14 C28 C27 113.85(16) . . ?
F15 C28 F13 106.36(17) . . ?
F15 C28 C27 110.12(16) . . ?

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
Gd1 O1 N1 C1 64.6(3) . . . . ?
Gd1 O1 N1 C8 -119.90(19) . . . . ?
Gd1 O3 C17 C16 165.74(17) . . . . ?
Gd1 O3 C17 C18 -12.1(4) . . . . ?
Gd1 O4 C19 C18 12.8(3) . . . . ?
Gd1 O4 C19 C20 -165.49(14) . . . . ?
Gd1 O5 C22 C21 173.97(12) . . . . ?
Gd1 O5 C22 C23 -3.6(3) . . . . ?
Co1 O2 N2 C5 -77.63(16) . . . . ?
Co1 O2 N2 C12 121.89(13) . . . . ?
Co1 O6 C25 C24 -162.77(11) . . . . ?
Co1 O6 C25 C26 16.7(3) . . . . ?
Co1 O7 C27 C26 -11.7(3) . . . . ?
Co1 O7 C27 C28 167.83(12) . . . . ?
F4 C16 C17 O3 -83.5(3) . . . . ?
F4 C16 C17 C18 94.6(3) . . . . ?
F5 C16 C17 O3 36.8(3) . . . . ?
F5 C16 C17 C18 -145.1(3) . . . . ?
F6 C16 C17 O3 157.6(2) . . . . ?
F6 C16 C17 C18 -24.3(4) . . . . ?
F10 C21 C22 O5 40.9(2) . . . . ?
F10 C21 C22 C23 -141.22(16) . . . . ?
F11 C21 C22 O5 -77.9(2) . . . . ?
F11 C21 C22 C23 100.03(18) . . . . ?
F12 C21 C22 O5 162.55(17) . . . . ?
F12 C21 C22 C23 -19.6(2) . . . . ?
F16 C24 C25 O6 -46.8(3) . . . . ?
F16 C24 C25 C26 133.7(2) . . . . ?
F17 C24 C25 O6 -169.3(2) . . . . ?
F17 C24 C25 C26 11.1(3) . . . . ?
F18 C24 C25 O6 73.3(2) . . . . ?
F18 C24 C25 C26 -106.2(2) . . . . ?
F16A C24 C25 O6 30.7(11) . . . . ?
F16A C24 C25 C26 -148.9(11) . . . . ?
F17A C24 C25 O6 -83.6(13) . . . . ?
F17A C24 C25 C26 96.9(13) . . . . ?
F18A C24 C25 O6 150.5(15) . . . . ?
F18A C24 C25 C26 -29.1(15) . . . . ?
O1 N1 C1 C2 22.0(2) . . . . ?
O1 N1 C1 C6 -156.50(16) . . . . ?
O1 N1 C8 C9 -15.2(2) . . . . ?
O1 N1 C8 C10 102.46(18) . . . . ?
O1 N1 C8 C11 -133.45(16) . . . . ?
O2 N2 C5 C4 138.77(16) . . . . ?
O2 N2 C5 C6 -37.2(2) . . . . ?
O2 N2 C12 C13 178.88(16) . . . . ?
O2 N2 C12 C14 58.8(2) . . . . ?
O2 N2 C12 C15 -60.4(2) . . . . ?
O3 C17 C18 C19 0.6(4) . . . . ?
O4 C19 C20 F7 73.4(3) . . . . ?
O4 C19 C20 F8 -166.7(2) . . . . ?
O4 C19 C20 F9 -46.2(3) . . . . ?
O5 C22 C23 C22 1.88(14) . . . 2_655 ?
O6 C25 C26 C27 -0.7(3) . . . . ?
O7 C27 C28 F13 43.3(2) . . . . ?
O7 C27 C28 F14 163.98(18) . . . . ?
O7 C27 C28 F15 -74.2(2) . . . . ?
N1 C1 C2 C3 -179.88(16) . . . . ?
N1 C1 C6 C5 178.25(15) . . . . ?
N2 C5 C6 C1 177.91(15) . . . . ?
C1 N1 C8 C9 159.81(18) . . . . ?
C1 N1 C8 C10 -82.6(2) . . . . ?
C1 N1 C8 C11 41.5(2) . . . . ?
C1 C2 C3 C4 1.3(3) . . . . ?
C1 C2 C3 C7 -176.05(17) . . . . ?
C2 C1 C6 C5 -0.3(2) . . . . ?
C2 C3 C4 C5 0.2(3) . . . . ?
C2 C3 C7 F1 2.5(9) . . . . ?
C2 C3 C7 F2 -121.4(5) . . . . ?
C2 C3 C7 F3 123.9(6) . . . . ?
C2 C3 C7 F1A 94.9(17) . . . . ?
C2 C3 C7 F2A -25.7(10) . . . . ?
C2 C3 C7 F3A -142.1(16) . . . . ?
C3 C4 C5 N2 -177.70(16) . . . . ?
C3 C4 C5 C6 -1.9(3) . . . . ?
C4 C3 C7 F1 -175.0(8) . . . . ?
C4 C3 C7 F2 61.1(5) . . . . ?
C4 C3 C7 F3 -53.6(6) . . . . ?
C4 C3 C7 F1A -82.6(17) . . . . ?
C4 C3 C7 F2A 156.8(10) . . . . ?
C4 C3 C7 F3A 40.4(16) . . . . ?
C4 C5 C6 C1 1.9(3) . . . . ?
C5 N2 C12 C13 20.9(3) . . . . ?
C5 N2 C12 C14 -99.2(2) . . . . ?
C5 N2 C12 C15 141.62(17) . . . . ?
C6 C1 C2 C3 -1.3(3) . . . . ?
C7 C3 C4 C5 177.68(17) . . . . ?
C8 N1 C1 C2 -152.93(17) . . . . ?
C8 N1 C1 C6 28.5(3) . . . . ?
C12 N2 C5 C4 -63.2(2) . . . . ?
C12 N2 C5 C6 120.80(18) . . . . ?
C16 C17 C18 C19 -177.2(2) . . . . ?
C17 C18 C19 O4 -1.1(4) . . . . ?
C17 C18 C19 C20 177.1(2) . . . . ?
C18 C19 C20 F7 -105.0(3) . . . . ?
C18 C19 C20 F8 14.9(3) . . . . ?
C18 C19 C20 F9 135.4(2) . . . . ?
C21 C22 C23 C22 -175.64(17) . . . 2_655 ?
C24 C25 C26 C27 178.75(17) . . . . ?
C25 C26 C27 O7 -2.4(3) . . . . ?
C25 C26 C27 C28 178.07(17) . . . . ?
C26 C27 C28 F13 -137.10(19) . . . . ?
C26 C27 C28 F14 -16.5(3) . . . . ?
C26 C27 C28 F15 105.3(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.670
_oxdiff_exptl_absorpt_empirical_full_min 0.422
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: heptane-dichloromethane'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_20260304_tbco5tfpbn_300k
_database_code_depnum_ccdc_archive 'CCDC 2535179'
loop_
_audit_author_name
_audit_author_address
'Takayuki Ishida'
;The University of ElectroCommunications
Japan
;
_audit_update_record             
;
2026-03-05 deposited with the CCDC.	2026-03-16 downloaded from the CCDC.
;
_audit_creation_date             2026-03-05
_audit_creation_method           
;
Olex2 1.5-ac5-018
(compiled 2021.09.08 svn.r13c46975 for Rigaku Oxford Diffraction, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            2TbCo
_chemical_name_systematic        '[Tb(hfac)3(5TFPBN)Co(hfac)2(5TFPBN)]n'
_chemical_formula_moiety         'C55 H47 Co F36 N4 O14 Tb'
_chemical_formula_sum            'C55 H47 Co F36 N4 O14 Tb'
_chemical_formula_weight         1889.81
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C55 H47 Co F36 N4 O14 Tb'
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   32.1889(9)
_cell_length_b                   11.7558(4)
_cell_length_c                   20.7539(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.715(3)
_cell_angle_gamma                90
_cell_volume                     7814.4(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8591
_cell_measurement_temperature    300.0(5)
_cell_measurement_theta_max      29.3080
_cell_measurement_theta_min      2.4500
_shelx_estimated_absorpt_T_max   0.917
_shelx_estimated_absorpt_T_min   0.753
_exptl_absorpt_coefficient_mu    1.252
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.705
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.105a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3732
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
24 3 23 0.0681
-38 -3 -12 0.1373
-28 0 25 0.0207
38 5 11 0.0915
15 15 4 0.0757
-1 17 -1 0.0711
-35 7 -11 0.1410
2 -17 1 0.0186
25 -4 -25 0.0408
13 13 -17 0.0596
-21 10 20 0.0408

_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
23.6650 2.5057 22.9298 -0.1161 -0.4682 0.8760
-38.4976 -2.6425 -12.2387 0.0121 0.0294 -0.9995
-28.4962 -0.0357 24.5061 -0.2276 -0.9588 -0.1699
38.0726 4.6686 11.1229 -0.1283 0.0256 0.9914
15.0428 15.3999 3.7249 -0.8393 0.1975 0.5065
-0.7566 16.5505 -1.0435 -0.9657 0.2295 0.1212
-35.2877 7.2510 -10.8814 -0.5547 0.1363 -0.8208
1.9873 -16.5254 1.4093 0.9689 -0.2304 -0.0902
24.9311 -3.6693 -25.0723 0.4286 0.9019 0.0546
12.5188 13.1796 -16.5125 -0.6470 0.7556 0.1023
-20.8266 9.9781 20.3634 -0.7593 -0.6507 0.0090

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.810
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            30845
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.810
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.970
_diffrn_reflns_theta_min         2.122
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      300.0(5)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.810
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      6.00  34.00   0.50   28.71    --    4.52 -99.00  60.00   56
  2  ω    -39.00  -5.00   0.50   28.71    --    4.52   0.00 -60.00   68
  3  ω    -15.00  33.00   0.50   28.71    --    4.52  77.00  90.00   96
  4  ω    -25.00  66.00   0.50   28.71    --   -5.30  77.00-120.00  182
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0048698000
_diffrn_orient_matrix_UB_12      -0.0583616000
_diffrn_orient_matrix_UB_13      -0.0037097000
_diffrn_orient_matrix_UB_21      0.0079007000
_diffrn_orient_matrix_UB_22      0.0123419000
_diffrn_orient_matrix_UB_23      -0.0299204000
_diffrn_orient_matrix_UB_31      0.0200966000
_diffrn_orient_matrix_UB_32      0.0092805000
_diffrn_orient_matrix_UB_33      0.0164477000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6853
_reflns_number_total             10980
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 42.72a 64-bit (release 07-10-2022))'
_computing_data_reduction        'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac5-018 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-018 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     593
_refine_ls_number_reflns         10980
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0501
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0507P)²+9.5187P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1228
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 F16, F17, F18, F16A, F17A, F18A, C24, C24, C24, C24, C24, C24
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
F16 \\sim F17 \\sim F18 \\sim F16A \\sim F17A \\sim F18A: within 2A with sigma
of 0.02 and sigma for terminal atoms of 0.04 within 2A
4. Rigid body (RIGU) restrains
 F16, F17, F18, F16A, F17A, F18A, C24, C24, C24, C24, C24, C24
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(F13A)=Sof(F14A)=Sof(F15A)=1-FVAR(1)
 Sof(F13)=Sof(F14)=Sof(F15)=FVAR(1)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=1-FVAR(2)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(2)
 Sof(F16A)=Sof(F17A)=Sof(F18A)=1-FVAR(3)
 Sof(F16)=Sof(F17)=Sof(F18)=FVAR(3)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C18(H18), C23(H23), C26(H26)
6.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.5000 0.24846(2) 0.2500 0.04818(8) Uani 1 2 d S T P . .
Co1 Co 0.7500 0.2500 0.5000 0.04110(12) Uani 1 2 d S . P . .
F4 F 0.53581(18) 0.0272(8) 0.0557(3) 0.269(4) Uani 1 1 d . . . . .
F5 F 0.5764(3) 0.1595(8) 0.0633(3) 0.257(4) Uani 1 1 d . . . . .
F6 F 0.59817(17) 0.0008(6) 0.0864(3) 0.234(3) Uani 1 1 d . . . . .
F10 F 0.43424(18) 0.5445(4) 0.3718(2) 0.202(3) Uani 1 1 d . . . . .
F11 F 0.40465(14) 0.5808(6) 0.2853(3) 0.226(3) Uani 1 1 d . . . . .
F12 F 0.44820(18) 0.6871(4) 0.3239(3) 0.207(3) Uani 1 1 d . . . . .
F1 F 0.6521(13) 0.326(4) 0.1778(17) 0.149(12) Uani 0.44(4) 1 d . . P A 1
F2 F 0.6631(12) 0.147(2) 0.1687(9) 0.171(13) Uani 0.44(4) 1 d . . P A 1
F3 F 0.7100(5) 0.252(3) 0.2021(11) 0.136(9) Uani 0.44(4) 1 d . . P A 1
F7 F 0.53538(15) -0.1463(4) 0.3248(3) 0.224(3) Uani 1 1 d . . . B 1
F8 F 0.59453(17) -0.1594(4) 0.2962(3) 0.220(3) Uani 1 1 d . . . C 1
F9 F 0.58410(17) -0.0522(3) 0.3718(3) 0.187(2) Uani 1 1 d . . . D 1
F13 F 0.8346(9) 0.126(2) 0.3488(17) 0.143(11) Uani 0.34(3) 1 d . . P E 1
F14 F 0.8190(9) 0.248(3) 0.2825(6) 0.123(9) Uani 0.34(3) 1 d . . P E 1
F15 F 0.8583(7) 0.286(4) 0.3663(18) 0.193(15) Uani 0.34(3) 1 d . . P E 1
F16 F 0.66674(18) 0.4919(6) 0.3586(4) 0.114(2) Uani 0.607(7) 1 d . U P F 1
F17 F 0.7164(3) 0.5319(7) 0.3002(3) 0.137(2) Uani 0.607(7) 1 d . U P F 1
F18 F 0.7181(3) 0.5986(5) 0.3933(4) 0.131(2) Uani 0.607(7) 1 d . U P F 1
F1A F 0.6984(12) 0.319(4) 0.2063(8) 0.196(12) Uani 0.56(4) 1 d . . P A 2
F2A F 0.6390(7) 0.273(3) 0.1658(8) 0.124(7) Uani 0.56(4) 1 d . . P A 2
F3A F 0.6847(12) 0.156(3) 0.1764(9) 0.198(13) Uani 0.56(4) 1 d . . P A 2
F13A F 0.8142(6) 0.154(2) 0.3103(13) 0.213(11) Uani 0.66(3) 1 d . . P E 2
F14A F 0.8336(4) 0.326(2) 0.2986(8) 0.162(7) Uani 0.66(3) 1 d . . P E 2
F15A F 0.8600(3) 0.2343(14) 0.3750(4) 0.118(5) Uani 0.66(3) 1 d . . P E 2
F16A F 0.6853(4) 0.5640(8) 0.4086(5) 0.118(3) Uani 0.393(7) 1 d . U P F 2
F17A F 0.6779(4) 0.4811(9) 0.3165(6) 0.124(3) Uani 0.393(7) 1 d . U P F 2
F18A F 0.7269(3) 0.5909(8) 0.3432(7) 0.123(3) Uani 0.393(7) 1 d . U P F 2
O1 O 0.54984(7) 0.3187(2) 0.33213(12) 0.0592(6) Uani 1 1 d . . . . .
O2 O 0.71068(7) 0.1099(2) 0.47768(11) 0.0507(5) Uani 1 1 d . . . . .
O3 O 0.53893(9) 0.1780(3) 0.16979(16) 0.0853(9) Uani 1 1 d . . . . .
O4 O 0.53840(9) 0.0911(3) 0.29347(17) 0.0864(9) Uani 1 1 d . . . . .
O5 O 0.46753(6) 0.4084(2) 0.29011(10) 0.0490(5) Uani 1 1 d . . . . .
O6 O 0.71689(7) 0.3612(2) 0.43763(11) 0.0526(6) Uani 1 1 d . . . . .
O7 O 0.78581(7) 0.2156(2) 0.42785(11) 0.0552(6) Uani 1 1 d . . . . .
N1 N 0.57875(8) 0.2929(3) 0.37702(13) 0.0487(6) Uani 1 1 d . . . . .
N2 N 0.70440(8) 0.0668(2) 0.42024(14) 0.0528(7) Uani 1 1 d . . . . .
C1 C 0.61528(9) 0.2443(3) 0.35663(15) 0.0449(6) Uani 1 1 d . . . . .
C2 C 0.62397(10) 0.2621(3) 0.29291(16) 0.0519(8) Uani 1 1 d . . . . .
H2 H 0.6059 0.3050 0.2647 0.062 Uiso 1 1 calc R U . . .
C3 C 0.65953(11) 0.2155(4) 0.27226(17) 0.0580(9) Uani 1 1 d . . . . .
C4 C 0.68654(11) 0.1498(3) 0.31278(17) 0.0582(9) Uani 1 1 d . . . . .
H4 H 0.7105 0.1191 0.2981 0.070 Uiso 1 1 calc R U . . .
C5 C 0.67725(9) 0.1308(3) 0.37529(15) 0.0468(7) Uani 1 1 d . . . . .
C6 C 0.64237(9) 0.1785(3) 0.39772(15) 0.0455(7) Uani 1 1 d . . . . .
H6 H 0.6369 0.1668 0.4404 0.055 Uiso 1 1 calc R U . . .
C7 C 0.67019(17) 0.2380(7) 0.2044(2) 0.0921(17) Uani 1 1 d . . . . .
C8 C 0.57149(12) 0.3266(4) 0.44526(18) 0.0718(12) Uani 1 1 d . . . . .
C9 C 0.53505(18) 0.4074(7) 0.4406(3) 0.136(3) Uani 1 1 d . . . . .
H9A H 0.5416 0.4733 0.4163 0.205 Uiso 1 1 calc R U . . .
H9B H 0.5294 0.4301 0.4833 0.205 Uiso 1 1 calc R U . . .
H9C H 0.5109 0.3704 0.4193 0.205 Uiso 1 1 calc R U . . .
C10 C 0.5595(2) 0.2185(6) 0.4797(3) 0.126(2) Uani 1 1 d . . . . .
H10A H 0.5386 0.1779 0.4526 0.189 Uiso 1 1 calc R U . . .
H10B H 0.5485 0.2384 0.5196 0.189 Uiso 1 1 calc R U . . .
H10C H 0.5837 0.1712 0.4887 0.189 Uiso 1 1 calc R U . . .
C11 C 0.61018(14) 0.3806(5) 0.4790(2) 0.0935(16) Uani 1 1 d . . . . .
H11A H 0.6313 0.3236 0.4879 0.140 Uiso 1 1 calc R U . . .
H11B H 0.6037 0.4143 0.5189 0.140 Uiso 1 1 calc R U . . .
H11C H 0.6202 0.4383 0.4517 0.140 Uiso 1 1 calc R U . . .
C12 C 0.71614(14) -0.0569(4) 0.4144(2) 0.0739(12) Uani 1 1 d . . . . .
C13 C 0.70473(19) -0.1006(5) 0.3467(3) 0.112(2) Uani 1 1 d . . . . .
H13A H 0.6753 -0.0905 0.3351 0.169 Uiso 1 1 calc R U . . .
H13B H 0.7115 -0.1800 0.3448 0.169 Uiso 1 1 calc R U . . .
H13C H 0.7201 -0.0592 0.3169 0.169 Uiso 1 1 calc R U . . .
C14 C 0.6921(2) -0.1204(5) 0.4617(3) 0.140(3) Uani 1 1 d . . . . .
H14A H 0.6998 -0.0924 0.5047 0.210 Uiso 1 1 calc R U . . .
H14B H 0.6985 -0.2001 0.4599 0.210 Uiso 1 1 calc R U . . .
H14C H 0.6627 -0.1093 0.4506 0.210 Uiso 1 1 calc R U . . .
C15 C 0.76287(16) -0.0654(5) 0.4324(3) 0.115(2) Uani 1 1 d . . . . .
H15A H 0.7772 -0.0247 0.4012 0.173 Uiso 1 1 calc R U . . .
H15B H 0.7711 -0.1439 0.4328 0.173 Uiso 1 1 calc R U . . .
H15C H 0.7698 -0.0331 0.4746 0.173 Uiso 1 1 calc R U . . .
C16 C 0.5672(3) 0.0670(10) 0.0931(5) 0.161(4) Uani 1 1 d . . . . .
C17 C 0.55668(16) 0.0859(5) 0.1605(3) 0.1007(18) Uani 1 1 d . . . . .
C18 C 0.56639(18) 0.0026(6) 0.2057(4) 0.123(3) Uani 1 1 d . . . . .
H18 H 0.5804 -0.0618 0.1933 0.147 Uiso 1 1 calc R U . . .
C19 C 0.55650(15) 0.0096(4) 0.2680(4) 0.0997(19) Uani 1 1 d . . . . .
C20 C 0.5666(2) -0.0871(5) 0.3175(5) 0.147(3) Uani 1 1 d . . . . .
C21 C 0.44108(19) 0.5830(5) 0.3183(3) 0.0988(17) Uani 1 1 d . . . . .
C22 C 0.47166(11) 0.5125(3) 0.28407(17) 0.0555(8) Uani 1 1 d . . . . .
C23 C 0.5000 0.5695(5) 0.2500 0.0744(16) Uani 1 2 d S T P . .
H23 H 0.5000 0.6486 0.2500 0.089 Uiso 1 2 calc R U P . .
C24 C 0.70657(17) 0.5076(4) 0.3611(3) 0.0906(12) Uani 1 1 d . U . . .
C25 C 0.73126(11) 0.4048(3) 0.38959(18) 0.0598(9) Uani 1 1 d . . . . .
C26 C 0.76562(13) 0.3713(4) 0.35976(19) 0.0743(12) Uani 1 1 d . . . . .
H26 H 0.7730 0.4129 0.3245 0.089 Uiso 1 1 calc R U . . .
C27 C 0.78951(12) 0.2782(4) 0.38034(18) 0.0628(10) Uani 1 1 d . . . . .
C28 C 0.82541(17) 0.2397(7) 0.3410(3) 0.0998(19) Uani 1 1 d . . . . .


_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
Tb1 O1 2.370(2) 2_655 ?
Tb1 O1 2.370(2) . ?
Tb1 O3 2.333(3) . ?
Tb1 O3 2.333(3) 2_655 ?
Tb1 O4 2.354(3) 2_655 ?
Tb1 O4 2.354(3) . ?
Tb1 O5 2.344(2) . ?
Tb1 O5 2.344(2) 2_655 ?
Co1 O2 2.100(2) 7_656 ?
Co1 O2 2.100(2) . ?
Co1 O6 2.061(2) . ?
Co1 O6 2.061(2) 7_656 ?
Co1 O7 2.019(2) 7_656 ?
Co1 O7 2.019(2) . ?
F4 C16 1.299(10) . ?
F5 C16 1.300(12) . ?
F6 C16 1.284(9) . ?
F10 C21 1.238(6) . ?
F11 C21 1.299(7) . ?
F12 C21 1.248(7) . ?
F1 C7 1.29(3) . ?
F2 C7 1.304(19) . ?
F3 C7 1.297(19) . ?
F7 C20 1.244(8) . ?
F8 C20 1.344(9) . ?
F9 C20 1.276(8) . ?
F13 C28 1.38(2) . ?
F14 C28 1.215(14) . ?
F15 C28 1.26(2) . ?
F16 C24 1.291(7) . ?
F17 C24 1.365(8) . ?
F18 C24 1.296(8) . ?
F1A C7 1.32(2) . ?
F2A C7 1.29(2) . ?
F3A C7 1.244(18) . ?
F13A C28 1.232(13) . ?
F14A C28 1.389(15) . ?
F15A C28 1.259(11) . ?
F16A C24 1.419(11) . ?
F17A C24 1.281(10) . ?
F18A C24 1.254(10) . ?
O1 N1 1.286(3) . ?
O2 N2 1.293(3) . ?
O3 C17 1.249(6) . ?
O4 C19 1.264(6) . ?
O5 C22 1.238(4) . ?
O6 C25 1.250(4) . ?
O7 C27 1.246(5) . ?
N1 C1 1.410(4) . ?
N1 C8 1.511(5) . ?
N2 C5 1.427(4) . ?
N2 C12 1.510(5) . ?
C1 C2 1.395(5) . ?
C1 C6 1.392(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.376(5) . ?
C3 C4 1.383(5) . ?
C3 C7 1.506(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.378(5) . ?
C5 C6 1.377(4) . ?
C6 H6 0.9300 . ?
C8 C9 1.505(6) . ?
C8 C10 1.527(8) . ?
C8 C11 1.507(6) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.508(6) . ?
C12 C14 1.507(8) . ?
C12 C15 1.516(6) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.488(11) . ?
C17 C18 1.371(9) . ?
C18 H18 0.9300 . ?
C18 C19 1.365(9) . ?
C19 C20 1.545(9) . ?
C21 C22 1.517(6) . ?
C22 C23 1.382(5) . ?
C23 C22 1.382(5) 2_655 ?
C23 H23 0.9300 . ?
C24 C25 1.532(6) . ?
C25 C26 1.378(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.380(6) . ?
C27 C28 1.547(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Tb1 O1 139.24(13) . 2_655 ?
O3 Tb1 O1 105.28(10) 2_655 2_655 ?
O3 Tb1 O1 89.06(10) 2_655 . ?
O3 Tb1 O1 89.06(10) . 2_655 ?
O3 Tb1 O1 105.29(10) . . ?
O3 Tb1 O3 138.42(17) . 2_655 ?
O3 Tb1 O4 72.29(13) . . ?
O3 Tb1 O4 75.31(12) . 2_655 ?
O3 Tb1 O4 72.28(13) 2_655 2_655 ?
O3 Tb1 O4 75.31(11) 2_655 . ?
O3 Tb1 O5 75.00(10) 2_655 . ?
O3 Tb1 O5 75.00(10) . 2_655 ?
O3 Tb1 O5 145.93(11) . . ?
O3 Tb1 O5 145.93(11) 2_655 2_655 ?
O4 Tb1 O1 72.90(9) 2_655 2_655 ?
O4 Tb1 O1 147.28(11) . 2_655 ?
O4 Tb1 O1 147.28(11) 2_655 . ?
O4 Tb1 O1 72.90(9) . . ?
O4 Tb1 O4 76.41(15) 2_655 . ?
O5 Tb1 O1 76.06(8) 2_655 2_655 ?
O5 Tb1 O1 71.47(8) 2_655 . ?
O5 Tb1 O1 76.06(8) . . ?
O5 Tb1 O1 71.47(8) . 2_655 ?
O5 Tb1 O4 136.88(10) . . ?
O5 Tb1 O4 136.88(10) 2_655 2_655 ?
O5 Tb1 O4 122.06(9) . 2_655 ?
O5 Tb1 O4 122.06(9) 2_655 . ?
O5 Tb1 O5 73.33(11) 2_655 . ?
O2 Co1 O2 180.0 . 7_656 ?
O6 Co1 O2 84.47(9) 7_656 . ?
O6 Co1 O2 95.53(9) . . ?
O6 Co1 O2 84.47(9) . 7_656 ?
O6 Co1 O2 95.53(9) 7_656 7_656 ?
O6 Co1 O6 180.0 . 7_656 ?
O7 Co1 O2 86.81(10) . 7_656 ?
O7 Co1 O2 93.19(10) . . ?
O7 Co1 O2 93.19(10) 7_656 7_656 ?
O7 Co1 O2 86.81(10) 7_656 . ?
O7 Co1 O6 87.65(10) 7_656 7_656 ?
O7 Co1 O6 87.65(10) . . ?
O7 Co1 O6 92.35(10) 7_656 . ?
O7 Co1 O6 92.35(10) . 7_656 ?
O7 Co1 O7 180.00(10) . 7_656 ?
N1 O1 Tb1 145.9(2) . . ?
N2 O2 Co1 123.1(2) . . ?
C17 O3 Tb1 134.8(4) . . ?
C19 O4 Tb1 133.0(4) . . ?
C22 O5 Tb1 134.5(2) . . ?
C25 O6 Co1 123.5(2) . . ?
C27 O7 Co1 125.1(2) . . ?
O1 N1 C1 116.3(3) . . ?
O1 N1 C8 116.7(3) . . ?
C1 N1 C8 126.8(3) . . ?
O2 N2 C5 115.2(2) . . ?
O2 N2 C12 115.7(3) . . ?
C5 N2 C12 126.6(3) . . ?
C2 C1 N1 118.4(3) . . ?
C6 C1 N1 122.1(3) . . ?
C6 C1 C2 119.5(3) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.1(3) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 C4 121.7(3) . . ?
C2 C3 C7 119.7(4) . . ?
C4 C3 C7 118.6(4) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.7(3) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 N2 121.7(3) . . ?
C6 C5 N2 117.4(3) . . ?
C6 C5 C4 120.8(3) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 120.1(3) . . ?
C5 C6 H6 120.0 . . ?
F1 C7 F2 111.5(17) . . ?
F1 C7 F3 106.7(17) . . ?
F1 C7 C3 114.0(14) . . ?
F2 C7 C3 110.2(11) . . ?
F3 C7 F2 101.6(14) . . ?
F3 C7 C3 112.0(11) . . ?
F1A C7 C3 108.6(9) . . ?
F2A C7 F1A 106.0(14) . . ?
F2A C7 C3 113.7(11) . . ?
F3A C7 F1A 106.9(14) . . ?
F3A C7 F2A 105.4(14) . . ?
F3A C7 C3 115.6(11) . . ?
N1 C8 C10 107.0(4) . . ?
C9 C8 N1 107.3(3) . . ?
C9 C8 C10 108.8(5) . . ?
C9 C8 C11 111.5(5) . . ?
C11 C8 N1 110.4(3) . . ?
C11 C8 C10 111.7(4) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C15 107.1(4) . . ?
C13 C12 N2 111.3(3) . . ?
C13 C12 C15 110.5(4) . . ?
C14 C12 N2 106.1(4) . . ?
C14 C12 C13 110.2(5) . . ?
C14 C12 C15 111.6(5) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
F4 C16 F5 102.6(11) . . ?
F4 C16 C17 112.3(8) . . ?
F5 C16 C17 114.0(8) . . ?
F6 C16 F4 106.4(7) . . ?
F6 C16 F5 103.9(10) . . ?
F6 C16 C17 116.3(9) . . ?
O3 C17 C16 115.2(7) . . ?
O3 C17 C18 126.2(6) . . ?
C18 C17 C16 118.7(7) . . ?
C17 C18 H18 118.4 . . ?
C19 C18 C17 123.1(5) . . ?
C19 C18 H18 118.4 . . ?
O4 C19 C18 127.1(6) . . ?
O4 C19 C20 110.8(7) . . ?
C18 C19 C20 122.1(6) . . ?
F7 C20 F8 105.2(6) . . ?
F7 C20 F9 111.3(10) . . ?
F7 C20 C19 112.0(5) . . ?
F8 C20 C19 110.5(8) . . ?
F9 C20 F8 104.1(5) . . ?
F9 C20 C19 113.3(5) . . ?
F10 C21 F11 103.5(6) . . ?
F10 C21 F12 108.9(6) . . ?
F10 C21 C22 113.7(5) . . ?
F11 C21 C22 109.6(5) . . ?
F12 C21 F11 102.5(6) . . ?
F12 C21 C22 117.2(5) . . ?
O5 C22 C21 114.3(4) . . ?
O5 C22 C23 127.9(4) . . ?
C23 C22 C21 117.8(4) . . ?
C22 C23 C22 122.0(5) . 2_655 ?
C22 C23 H23 119.0 . . ?
C22 C23 H23 119.0 2_655 . ?
F16 C24 F17 108.2(6) . . ?
F16 C24 F18 111.9(7) . . ?
F16 C24 C25 112.2(5) . . ?
F17 C24 C25 111.3(5) . . ?
F18 C24 F17 102.9(6) . . ?
F18 C24 C25 110.0(4) . . ?
F16A C24 C25 111.7(5) . . ?
F17A C24 F16A 104.6(9) . . ?
F17A C24 C25 113.4(6) . . ?
F18A C24 F16A 98.2(8) . . ?
F18A C24 F17A 109.5(9) . . ?
F18A C24 C25 117.7(6) . . ?
O6 C25 C24 114.3(4) . . ?
O6 C25 C26 128.2(3) . . ?
C26 C25 C24 117.5(4) . . ?
C25 C26 H26 118.8 . . ?
C25 C26 C27 122.3(4) . . ?
C27 C26 H26 118.8 . . ?
O7 C27 C26 128.2(4) . . ?
O7 C27 C28 112.4(4) . . ?
C26 C27 C28 119.4(4) . . ?
F13 C28 C27 112.7(7) . . ?
F14 C28 F13 102.2(14) . . ?
F14 C28 F15 115.7(17) . . ?
F14 C28 C27 116.2(10) . . ?
F15 C28 F13 102.2(17) . . ?
F15 C28 C27 107.1(14) . . ?
F13A C28 F14A 109.9(10) . . ?
F13A C28 F15A 116.5(15) . . ?
F13A C28 C27 108.5(7) . . ?
F14A C28 C27 108.5(9) . . ?
F15A C28 F14A 100.4(8) . . ?
F15A C28 C27 112.6(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.823
_oxdiff_exptl_absorpt_empirical_full_min 0.348
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: heptane-dichloromethane'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_20250804_tbmnmtfmpbn
_database_code_depnum_ccdc_archive 'CCDC 2513517'
loop_
_audit_author_name
_audit_author_address
'Takayuki Ishida'
;The University of ElectroCommunications
Japan
;
_audit_update_record             
;
2025-12-05 deposited with the CCDC.	2026-03-16 downloaded from the CCDC.
;
_audit_creation_date             2025-09-19
_audit_creation_method           
;
Olex2 1.5-ac5-018
(compiled 2021.09.08 svn.r13c46975 for Rigaku Oxford Diffraction, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        TbMn5TFPBN
_chemical_formula_moiety         'C55 H47 F36 Mn N4 O14 Tb'
_chemical_formula_sum            'C55 H47 F36 Mn N4 O14 Tb'
_chemical_formula_weight         1885.82
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C55 H47 F36 Mn N4 O14 Tb'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   32.3437(6)
_cell_length_b                   11.4993(2)
_cell_length_c                   20.4873(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.3402(18)
_cell_angle_gamma                90
_cell_volume                     7573.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12769
_cell_measurement_temperature    99.9(2)
_cell_measurement_theta_max      30.6950
_cell_measurement_theta_min      2.6810
_shelx_estimated_absorpt_T_max   0.905
_shelx_estimated_absorpt_T_min   0.795
_exptl_absorpt_coefficient_mu    1.240
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.105a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3724
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
39 6 7 0.1020
14 -15 -8 0.0293
-43 -2 -5 0.1219
-18 14 8 0.0548
41 -2 9 0.1066
33 4 -21 0.0658
7 6 -27 0.0725
-26 -5 24 0.0541
20 14 -9 0.0469
-25 12 -10 0.0499
-12 -15 10 0.0448
32 -10 9 0.0834
-26 -2 25 0.0417
31 -2 19 0.0843
-7 -15 11 0.0315
31 0 -23 0.0448
-11 1 -27 0.0813
0 -16 -1 0.0223
12 3 26 0.0672
-19 5 26 0.0495

_exptl_crystal_size_max          0.194
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.082
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
39.4730 5.7700 7.3546 -0.1078 -0.4332 0.8948
14.0921 -14.8261 -8.4763 0.2191 0.9260 0.3076
-43.1637 -2.2242 -5.3564 0.0556 0.2122 -0.9756
-18.0771 14.4109 7.8438 -0.2107 -0.8929 -0.3978
40.8855 -2.2601 9.1896 0.2101 -0.0549 0.9761
32.5473 4.0911 -21.0425 -0.8272 0.1945 0.5272
6.9769 5.5667 -27.0890 -0.9691 0.2313 -0.0860
-26.3908 -4.7029 23.7330 0.9047 -0.2137 -0.3687
20.1616 13.9053 -9.0015 -0.7825 -0.5415 0.3074
-24.8291 11.8116 -10.1815 -0.6085 -0.4159 -0.6758
-11.9269 -14.7511 10.1207 0.8174 0.5645 -0.1148
31.5646 -9.7946 9.1061 0.4899 0.3333 0.8055
-26.0874 -1.6049 25.1993 0.8405 -0.4011 -0.3644
30.8235 -2.2642 18.6031 0.5049 -0.2354 0.8304
-7.2886 -14.9696 10.5644 0.8232 0.5677 -0.0090
30.7380 -0.0746 -23.3549 -0.7462 0.4527 0.4881
-11.3371 0.9689 -26.9504 -0.7546 0.4634 -0.4645
0.3971 -16.2077 -0.9180 0.5193 0.8514 0.0740
12.3969 3.4189 26.0775 0.5790 -0.6723 0.4612
-19.1273 4.6633 26.0475 0.6319 -0.7390 -0.2336

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.807
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            30469
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.807
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.975
_diffrn_reflns_theta_min         2.247
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.807
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -7.00  21.00   0.50   11.32    --    4.68 -99.00 150.00   56
  2  ω     -2.00  34.00   0.50   11.32    --    4.68 -99.00 -90.00   72
  3  ω      2.00  71.00   0.50   11.32    --    4.68  57.00-180.00  138
  4  ω    -76.00  14.00   0.50   11.32    --   -5.46 -77.00  30.00  180
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0030338000
_diffrn_orient_matrix_UB_12      -0.0337046000
_diffrn_orient_matrix_UB_13      0.0280659000
_diffrn_orient_matrix_UB_21      0.0001024000
_diffrn_orient_matrix_UB_22      -0.0514457000
_diffrn_orient_matrix_UB_23      -0.0190857000
_diffrn_orient_matrix_UB_31      0.0218559000
_diffrn_orient_matrix_UB_32      -0.0044792000
_diffrn_orient_matrix_UB_33      0.0078820000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7278
_reflns_number_total             10587
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 42.72a 64-bit (release 07-10-2022))'
_computing_data_reduction        'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac5-018 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-018 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.158
_refine_diff_density_min         -0.952
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         10587
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0417
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0489P)²+21.6103P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1118
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C21, F13, C21, F14, C21, F15, C21, C21, C21, C24, F16, C24, F17, C24, F18,
 C24, F16A, C24, F17A, C24, F18A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
F13 \\sim F14 \\sim F15 \\sim F16 \\sim F17 \\sim F18 \\sim F16A \\sim F17A
\\sim F18A: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
within 2A
4. Rigid body (RIGU) restrains
 C21, F13, C21, F14, C21, F15, C21, C21, C21, C24, F16, C24, F17, C24, F18,
 C24, F16A, C24, F17A, C24, F18A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(F3A)=Sof(F2A)=Sof(F1A)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(1)
 Sof(F17A)=Sof(F16A)=Sof(F18A)=1-FVAR(2)
 Sof(F16)=Sof(F17)=Sof(F18)=FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C18(H18), C23(H23), C26(H26)
6.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.5000 0.25195(2) 0.2500 0.02834(6) Uani 1 2 d S T P . .
Mn1 Mn 0.7500 0.2500 0.5000 0.02190(11) Uani 1 2 d S . P . .
F1 F 0.6401(6) 0.304(2) 0.1652(8) 0.084(5) Uani 0.63(5) 1 d . . P A 1
F2 F 0.6694(5) 0.1384(11) 0.1660(6) 0.073(3) Uani 0.63(5) 1 d . . P A 1
F3 F 0.7043(4) 0.2830(18) 0.1965(7) 0.070(3) Uani 0.63(5) 1 d . . P A 1
F4 F 0.53486(10) 0.0255(4) 0.05056(19) 0.1281(17) Uani 1 1 d . . . . .
F5 F 0.57542(16) 0.1702(5) 0.05889(19) 0.1338(17) Uani 1 1 d . . . . .
F6 F 0.59920(10) 0.0023(4) 0.08307(18) 0.1142(14) Uani 1 1 d . . . . .
F7 F 0.53612(10) -0.1513(3) 0.3238(2) 0.1035(13) Uani 1 1 d . . . B 1
F8 F 0.59722(11) -0.1623(3) 0.2948(2) 0.1148(14) Uani 1 1 d . . . C 1
F9 F 0.58547(10) -0.0504(2) 0.37393(18) 0.0934(11) Uani 1 1 d . . . D 1
F10 F 0.43455(9) 0.5523(2) 0.37578(11) 0.0670(7) Uani 1 1 d . . . . .
F11 F 0.40417(7) 0.5919(3) 0.28075(13) 0.0704(8) Uani 1 1 d . . . . .
F12 F 0.45072(9) 0.7048(2) 0.32637(15) 0.0722(8) Uani 1 1 d . . . . .
F13 F 0.82943(8) 0.1005(2) 0.33836(14) 0.0691(8) Uani 1 1 d . . . E 1
F14 F 0.82997(9) 0.2539(3) 0.28171(12) 0.0800(10) Uani 1 1 d . . . F 1
F15 F 0.86489(6) 0.2457(2) 0.37645(11) 0.0518(6) Uani 1 1 d . . . G 1
F16 F 0.67379(12) 0.4960(5) 0.3346(3) 0.0614(12) Uani 0.861(10) 1 d . U P H 1
F17 F 0.72850(12) 0.5372(4) 0.2873(2) 0.0563(10) Uani 0.861(10) 1 d . U P H 1
F18 F 0.72240(18) 0.5992(3) 0.38346(17) 0.0616(12) Uani 0.861(10) 1 d . U P H 1
O1 O 0.54992(6) 0.3273(2) 0.33250(10) 0.0324(5) Uani 1 1 d . . . . .
O2 O 0.70959(6) 0.10724(19) 0.47709(9) 0.0265(4) Uani 1 1 d . . . . .
O3 O 0.53709(8) 0.1808(2) 0.16635(14) 0.0488(7) Uani 1 1 d . . . . .
O4 O 0.53889(8) 0.0925(2) 0.29275(15) 0.0505(7) Uani 1 1 d . . . . .
O5 O 0.46788(6) 0.41480(19) 0.29139(9) 0.0266(4) Uani 1 1 d . . . . .
O6 O 0.71974(6) 0.36388(18) 0.42573(9) 0.0269(4) Uani 1 1 d . . . . .
O7 O 0.78732(6) 0.2044(2) 0.42642(10) 0.0299(4) Uani 1 1 d . . . . .
N1 N 0.57966(7) 0.3005(2) 0.37689(12) 0.0287(5) Uani 1 1 d . . . . .
N2 N 0.70392(8) 0.0633(2) 0.41822(11) 0.0267(5) Uani 1 1 d . . . . .
C1 C 0.61522(8) 0.2487(3) 0.35515(14) 0.0259(5) Uani 1 1 d . . . . .
C2 C 0.62256(9) 0.2649(3) 0.28967(14) 0.0282(6) Uani 1 1 d . . . . .
H2 H 0.6040 0.3101 0.2608 0.034 Uiso 1 1 calc R U . . .
C3 C 0.65708(10) 0.2145(3) 0.26765(14) 0.0296(6) Uani 1 1 d . . . . .
C4 C 0.68441(9) 0.1457(3) 0.30796(14) 0.0285(6) Uani 1 1 d . . . . .
H4 H 0.7080 0.1114 0.2919 0.034 Uiso 1 1 calc R U . . .
C5 C 0.67629(9) 0.1283(3) 0.37267(13) 0.0249(6) Uani 1 1 d . . . . .
C6 C 0.64204(9) 0.1797(3) 0.39655(14) 0.0260(6) Uani 1 1 d . . . . .
H6 H 0.6370 0.1679 0.4409 0.031 Uiso 1 1 calc R U . . .
C7 C 0.66720(11) 0.2375(4) 0.19848(16) 0.0398(8) Uani 1 1 d . . . . .
C8 C 0.57456(10) 0.3380(3) 0.44674(15) 0.0364(7) Uani 1 1 d . . . . .
C9 C 0.53935(12) 0.4277(4) 0.44232(19) 0.0580(12) Uani 1 1 d . . . . .
H9A H 0.5459 0.4918 0.4137 0.087 Uiso 1 1 calc R U . . .
H9B H 0.5363 0.4578 0.4863 0.087 Uiso 1 1 calc R U . . .
H9C H 0.5133 0.3907 0.4242 0.087 Uiso 1 1 calc R U . . .
C10 C 0.56197(12) 0.2312(4) 0.48421(19) 0.0522(11) Uani 1 1 d . . . . .
H10A H 0.5376 0.1947 0.4599 0.078 Uiso 1 1 calc R U . . .
H10B H 0.5552 0.2549 0.5278 0.078 Uiso 1 1 calc R U . . .
H10C H 0.5850 0.1756 0.4890 0.078 Uiso 1 1 calc R U . . .
C11 C 0.61479(10) 0.3947(3) 0.47728(17) 0.0398(8) Uani 1 1 d . . . . .
H11A H 0.6370 0.3363 0.4826 0.060 Uiso 1 1 calc R U . . .
H11B H 0.6106 0.4270 0.5203 0.060 Uiso 1 1 calc R U . . .
H11C H 0.6227 0.4572 0.4486 0.060 Uiso 1 1 calc R U . . .
C12 C 0.71485(10) -0.0638(3) 0.41357(15) 0.0334(7) Uani 1 1 d . . . . .
C13 C 0.70724(13) -0.1060(3) 0.34294(17) 0.0444(9) Uani 1 1 d . . . . .
H13A H 0.6783 -0.0900 0.3256 0.067 Uiso 1 1 calc R U . . .
H13B H 0.7125 -0.1898 0.3414 0.067 Uiso 1 1 calc R U . . .
H13C H 0.7260 -0.0652 0.3163 0.067 Uiso 1 1 calc R U . . .
C14 C 0.68719(13) -0.1283(3) 0.4571(2) 0.0506(9) Uani 1 1 d . . . . .
H14A H 0.6919 -0.0977 0.5019 0.076 Uiso 1 1 calc R U . . .
H14B H 0.6939 -0.2114 0.4574 0.076 Uiso 1 1 calc R U . . .
H14C H 0.6580 -0.1173 0.4400 0.076 Uiso 1 1 calc R U . . .
C15 C 0.76093(11) -0.0767(3) 0.43877(18) 0.0442(9) Uani 1 1 d . . . . .
H15A H 0.7777 -0.0309 0.4111 0.066 Uiso 1 1 calc R U . . .
H15B H 0.7689 -0.1587 0.4372 0.066 Uiso 1 1 calc R U . . .
H15C H 0.7657 -0.0487 0.4842 0.066 Uiso 1 1 calc R U . . .
C16 C 0.56679(17) 0.0713(6) 0.0876(3) 0.0813(18) Uani 1 1 d . . . . .
C17 C 0.55646(12) 0.0891(4) 0.1575(3) 0.0614(13) Uani 1 1 d . . . . .
C18 C 0.56806(13) 0.0027(4) 0.2040(3) 0.0701(15) Uani 1 1 d . . . . .
H18 H 0.5832 -0.0629 0.1915 0.084 Uiso 1 1 calc R U . . .
C19 C 0.55792(12) 0.0108(3) 0.2674(3) 0.0595(13) Uani 1 1 d . . . . .
C20 C 0.56936(15) -0.0893(4) 0.3157(3) 0.0786(17) Uani 1 1 d . . . . .
C21 C 0.44032(11) 0.5937(3) 0.31786(17) 0.0388(7) Uani 1 1 d . . . . .
C22 C 0.47202(9) 0.5218(3) 0.28488(13) 0.0268(6) Uani 1 1 d . . . . .
C23 C 0.5000 0.5820(4) 0.2500 0.0328(9) Uani 1 2 d S T P . .
H23 H 0.5000 0.6646 0.2500 0.039 Uiso 1 2 calc R U P . .
C24 C 0.71444(11) 0.5083(3) 0.34484(17) 0.0386(7) Uani 1 1 d . U . . .
C25 C 0.73582(9) 0.4000(3) 0.37702(14) 0.0292(6) Uani 1 1 d . . . . .
C26 C 0.77022(10) 0.3568(3) 0.34911(15) 0.0362(7) Uani 1 1 d . . . . .
H26 H 0.7785 0.3933 0.3111 0.043 Uiso 1 1 calc R U . . .
C27 C 0.79268(9) 0.2608(3) 0.37606(14) 0.0319(6) Uani 1 1 d . . . . .
C28 C 0.82972(10) 0.2171(4) 0.34165(16) 0.0386(8) Uani 1 1 d . . . . .
F3A F 0.6822(14) 0.151(3) 0.1707(11) 0.096(9) Uani 0.37(5) 1 d . . P A 2
F2A F 0.6352(8) 0.272(4) 0.1591(13) 0.075(8) Uani 0.37(5) 1 d . . P A 2
F1A F 0.6948(14) 0.325(4) 0.2005(11) 0.087(9) Uani 0.37(5) 1 d . . P A 2
F17A F 0.6779(8) 0.480(2) 0.3110(12) 0.043(3) Uani 0.139(10) 1 d . U P H 2
F16A F 0.6996(9) 0.5892(17) 0.3936(9) 0.049(3) Uani 0.139(10) 1 d . U P H 2
F18A F 0.7310(7) 0.578(2) 0.3102(13) 0.054(3) Uani 0.139(10) 1 d . U P H 2


_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
Tb1 O1 2.369(2) . ?
Tb1 O1 2.369(2) 2_655 ?
Tb1 O3 2.345(3) 2_655 ?
Tb1 O3 2.345(3) . ?
Tb1 O4 2.338(2) 2_655 ?
Tb1 O4 2.338(2) . ?
Tb1 O5 2.345(2) 2_655 ?
Tb1 O5 2.345(2) . ?
Mn1 O2 2.118(2) . ?
Mn1 O2 2.118(2) 7_656 ?
Mn1 O6 2.1584(19) 7_656 ?
Mn1 O6 2.1584(19) . ?
Mn1 O7 2.099(2) 7_656 ?
Mn1 O7 2.099(2) . ?
F1 C7 1.298(17) . ?
F2 C7 1.326(11) . ?
F3 C7 1.313(13) . ?
F4 C16 1.321(6) . ?
F5 C16 1.324(8) . ?
F6 C16 1.326(6) . ?
F7 C20 1.315(6) . ?
F8 C20 1.336(6) . ?
F9 C20 1.326(6) . ?
F10 C21 1.311(4) . ?
F11 C21 1.322(4) . ?
F12 C21 1.328(4) . ?
F13 C28 1.343(5) . ?
F14 C28 1.300(4) . ?
F15 C28 1.315(4) . ?
F16 C24 1.316(5) . ?
F17 C24 1.351(5) . ?
F18 C24 1.319(5) . ?
O1 N1 1.286(3) . ?
O2 N2 1.302(3) . ?
O3 C17 1.250(5) . ?
O4 C19 1.266(5) . ?
O5 C22 1.247(4) . ?
O6 C25 1.246(4) . ?
O7 C27 1.247(4) . ?
N1 C1 1.411(4) . ?
N1 C8 1.521(4) . ?
N2 C5 1.430(4) . ?
N2 C12 1.509(4) . ?
C1 C2 1.401(4) . ?
C1 C6 1.392(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.378(4) . ?
C3 C4 1.389(4) . ?
C3 C7 1.513(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.394(4) . ?
C5 C6 1.391(4) . ?
C6 H6 0.9500 . ?
C7 F3A 1.27(2) . ?
C7 F2A 1.30(2) . ?
C7 F1A 1.34(3) . ?
C8 C9 1.532(5) . ?
C8 C10 1.527(5) . ?
C8 C11 1.527(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.520(4) . ?
C12 C14 1.524(5) . ?
C12 C15 1.529(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.521(7) . ?
C17 C18 1.397(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.377(7) . ?
C19 C20 1.537(7) . ?
C21 C22 1.531(4) . ?
C22 C23 1.397(4) . ?
C23 C22 1.397(4) 2_655 ?
C23 H23 0.9500 . ?
C24 C25 1.537(4) . ?
C24 F17A 1.34(2) . ?
C24 F16A 1.48(2) . ?
C24 F18A 1.23(2) . ?
C25 C26 1.397(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.401(5) . ?
C27 C28 1.540(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
_geom_angle_publ_flag
O1 Tb1 O1 137.09(11) 2_655 . ?
O3 Tb1 O1 88.25(9) . 2_655 ?
O3 Tb1 O1 88.25(9) 2_655 . ?
O3 Tb1 O1 106.60(8) . . ?
O3 Tb1 O1 106.60(8) 2_655 2_655 ?
O3 Tb1 O3 139.16(14) . 2_655 ?
O4 Tb1 O1 148.23(9) . 2_655 ?
O4 Tb1 O1 148.23(9) 2_655 . ?
O4 Tb1 O1 73.94(8) 2_655 2_655 ?
O4 Tb1 O1 73.94(8) . . ?
O4 Tb1 O3 75.53(10) . 2_655 ?
O4 Tb1 O3 72.71(11) 2_655 2_655 ?
O4 Tb1 O3 75.53(10) 2_655 . ?
O4 Tb1 O3 72.71(11) . . ?
O4 Tb1 O4 76.73(12) 2_655 . ?
O4 Tb1 O5 121.34(8) . 2_655 ?
O4 Tb1 O5 121.34(8) 2_655 . ?
O4 Tb1 O5 137.06(9) . . ?
O4 Tb1 O5 137.06(9) 2_655 2_655 ?
O5 Tb1 O1 75.18(7) . . ?
O5 Tb1 O1 70.83(7) . 2_655 ?
O5 Tb1 O1 75.18(7) 2_655 2_655 ?
O5 Tb1 O1 70.83(7) 2_655 . ?
O5 Tb1 O3 74.43(8) 2_655 . ?
O5 Tb1 O3 145.65(9) 2_655 2_655 ?
O5 Tb1 O3 145.65(9) . . ?
O5 Tb1 O3 74.43(8) . 2_655 ?
O5 Tb1 O5 74.02(10) . 2_655 ?
O2 Mn1 O2 180.0 . 7_656 ?
O2 Mn1 O6 95.36(8) . . ?
O2 Mn1 O6 84.64(8) 7_656 . ?
O2 Mn1 O6 84.64(8) . 7_656 ?
O2 Mn1 O6 95.36(8) 7_656 7_656 ?
O6 Mn1 O6 180.0 7_656 . ?
O7 Mn1 O2 92.12(8) . . ?
O7 Mn1 O2 87.88(8) . 7_656 ?
O7 Mn1 O2 92.12(8) 7_656 7_656 ?
O7 Mn1 O2 87.88(8) 7_656 . ?
O7 Mn1 O6 84.09(8) 7_656 7_656 ?
O7 Mn1 O6 95.91(8) . 7_656 ?
O7 Mn1 O6 95.90(8) 7_656 . ?
O7 Mn1 O6 84.09(8) . . ?
O7 Mn1 O7 180.0 . 7_656 ?
N1 O1 Tb1 144.6(2) . . ?
N2 O2 Mn1 121.76(17) . . ?
C17 O3 Tb1 134.8(3) . . ?
C19 O4 Tb1 133.9(3) . . ?
C22 O5 Tb1 133.82(18) . . ?
C25 O6 Mn1 124.75(19) . . ?
C27 O7 Mn1 127.4(2) . . ?
O1 N1 C1 116.8(2) . . ?
O1 N1 C8 116.6(2) . . ?
C1 N1 C8 126.4(2) . . ?
O2 N2 C5 114.6(2) . . ?
O2 N2 C12 115.1(2) . . ?
C5 N2 C12 126.8(2) . . ?
C2 C1 N1 118.4(3) . . ?
C6 C1 N1 121.6(3) . . ?
C6 C1 C2 120.0(3) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.1(3) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 C4 122.1(3) . . ?
C2 C3 C7 120.0(3) . . ?
C4 C3 C7 117.9(3) . . ?
C3 C4 H4 120.9 . . ?
C3 C4 C5 118.2(3) . . ?
C5 C4 H4 120.9 . . ?
C4 C5 N2 121.7(3) . . ?
C6 C5 N2 117.2(2) . . ?
C6 C5 C4 121.0(3) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 C1 119.6(3) . . ?
C5 C6 H6 120.2 . . ?
F1 C7 F2 108.2(12) . . ?
F1 C7 F3 108.4(11) . . ?
F1 C7 C3 113.1(8) . . ?
F2 C7 C3 110.4(7) . . ?
F3 C7 F2 103.2(8) . . ?
F3 C7 C3 113.0(7) . . ?
F3A C7 C3 114.5(10) . . ?
F3A C7 F2A 106(2) . . ?
F3A C7 F1A 108.5(14) . . ?
F2A C7 C3 113.3(14) . . ?
F2A C7 F1A 106(2) . . ?
F1A C7 C3 108.3(11) . . ?
N1 C8 C9 107.0(3) . . ?
N1 C8 C10 108.0(3) . . ?
N1 C8 C11 109.3(2) . . ?
C10 C8 C9 109.5(3) . . ?
C11 C8 C9 109.3(3) . . ?
C11 C8 C10 113.6(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C13 110.8(3) . . ?
N2 C12 C14 106.1(3) . . ?
N2 C12 C15 107.4(3) . . ?
C13 C12 C14 111.0(3) . . ?
C13 C12 C15 109.9(3) . . ?
C14 C12 C15 111.6(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
F4 C16 F5 106.1(6) . . ?
F4 C16 F6 107.2(4) . . ?
F4 C16 C17 110.8(5) . . ?
F5 C16 F6 106.1(5) . . ?
F5 C16 C17 112.4(4) . . ?
F6 C16 C17 113.8(5) . . ?
O3 C17 C16 114.5(5) . . ?
O3 C17 C18 127.0(5) . . ?
C18 C17 C16 118.4(4) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.3(4) . . ?
C19 C18 H18 119.3 . . ?
O4 C19 C18 127.9(4) . . ?
O4 C19 C20 112.6(5) . . ?
C18 C19 C20 119.4(4) . . ?
F7 C20 F8 106.9(4) . . ?
F7 C20 F9 108.3(6) . . ?
F7 C20 C19 110.2(3) . . ?
F8 C20 C19 112.8(5) . . ?
F9 C20 F8 106.7(4) . . ?
F9 C20 C19 111.7(4) . . ?
F10 C21 F11 108.0(3) . . ?
F10 C21 F12 106.8(3) . . ?
F10 C21 C22 111.9(3) . . ?
F11 C21 F12 106.6(3) . . ?
F11 C21 C22 109.3(3) . . ?
F12 C21 C22 113.9(3) . . ?
O5 C22 C21 113.6(3) . . ?
O5 C22 C23 128.8(3) . . ?
C23 C22 C21 117.5(3) . . ?
C22 C23 C22 120.6(4) 2_655 . ?
C22 C23 H23 119.7 2_655 . ?
C22 C23 H23 119.7 . . ?
F16 C24 F17 108.3(3) . . ?
F16 C24 F18 107.8(4) . . ?
F16 C24 C25 112.1(3) . . ?
F17 C24 C25 113.2(3) . . ?
F18 C24 F17 105.4(3) . . ?
F18 C24 C25 109.6(3) . . ?
F17A C24 C25 110.9(12) . . ?
F17A C24 F16A 99.6(13) . . ?
F16A C24 C25 112.5(7) . . ?
F18A C24 C25 124.8(12) . . ?
F18A C24 F17A 105.8(16) . . ?
F18A C24 F16A 100.0(14) . . ?
O6 C25 C24 114.0(3) . . ?
O6 C25 C26 129.1(3) . . ?
C26 C25 C24 117.0(3) . . ?
C25 C26 H26 119.3 . . ?
C25 C26 C27 121.4(3) . . ?
C27 C26 H26 119.3 . . ?
O7 C27 C26 128.5(3) . . ?
O7 C27 C28 113.3(3) . . ?
C26 C27 C28 118.2(3) . . ?
F13 C28 C27 110.3(3) . . ?
F14 C28 F13 106.2(3) . . ?
F14 C28 F15 109.6(3) . . ?
F14 C28 C27 114.4(3) . . ?
F15 C28 F13 106.1(3) . . ?
F15 C28 C27 109.9(3) . . ?

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
Tb1 O1 N1 C1 63.5(4) . . . . ?
Tb1 O1 N1 C8 -121.9(3) . . . . ?
Tb1 O3 C17 C16 166.0(3) . . . . ?
Tb1 O3 C17 C18 -12.1(6) . . . . ?
Tb1 O4 C19 C18 13.4(6) . . . . ?
Tb1 O4 C19 C20 -165.3(2) . . . . ?
Tb1 O5 C22 C21 174.75(19) . . . . ?
Tb1 O5 C22 C23 -2.3(4) . . . . ?
Mn1 O2 N2 C5 -78.6(3) . . . . ?
Mn1 O2 N2 C12 121.1(2) . . . . ?
Mn1 O6 C25 C24 -161.0(2) . . . . ?
Mn1 O6 C25 C26 18.1(5) . . . . ?
Mn1 O7 C27 C26 -12.6(5) . . . . ?
Mn1 O7 C27 C28 166.1(2) . . . . ?
F4 C16 C17 O3 -83.2(6) . . . . ?
F4 C16 C17 C18 95.1(6) . . . . ?
F5 C16 C17 O3 35.4(6) . . . . ?
F5 C16 C17 C18 -146.4(5) . . . . ?
F6 C16 C17 O3 156.0(5) . . . . ?
F6 C16 C17 C18 -25.8(7) . . . . ?
F10 C21 C22 O5 42.0(4) . . . . ?
F10 C21 C22 C23 -140.6(3) . . . . ?
F11 C21 C22 O5 -77.7(4) . . . . ?
F11 C21 C22 C23 99.8(3) . . . . ?
F12 C21 C22 O5 163.3(3) . . . . ?
F12 C21 C22 C23 -19.3(4) . . . . ?
F16 C24 C25 O6 -48.7(5) . . . . ?
F16 C24 C25 C26 132.0(4) . . . . ?
F17 C24 C25 O6 -171.6(3) . . . . ?
F17 C24 C25 C26 9.2(5) . . . . ?
F18 C24 C25 O6 70.9(4) . . . . ?
F18 C24 C25 C26 -108.3(4) . . . . ?
O1 N1 C1 C2 21.4(4) . . . . ?
O1 N1 C1 C6 -156.7(3) . . . . ?
O1 N1 C8 C9 -14.8(4) . . . . ?
O1 N1 C8 C10 102.9(3) . . . . ?
O1 N1 C8 C11 -133.1(3) . . . . ?
O2 N2 C5 C4 139.1(3) . . . . ?
O2 N2 C5 C6 -37.1(4) . . . . ?
O2 N2 C12 C13 -179.8(3) . . . . ?
O2 N2 C12 C14 59.7(3) . . . . ?
O2 N2 C12 C15 -59.8(3) . . . . ?
O3 C17 C18 C19 1.1(7) . . . . ?
O4 C19 C20 F7 75.0(5) . . . . ?
O4 C19 C20 F8 -165.6(3) . . . . ?
O4 C19 C20 F9 -45.4(5) . . . . ?
O5 C22 C23 C22 1.2(2) . . . 2_655 ?
O6 C25 C26 C27 -1.2(5) . . . . ?
O7 C27 C28 F13 44.3(4) . . . . ?
O7 C27 C28 F14 163.9(3) . . . . ?
O7 C27 C28 F15 -72.3(4) . . . . ?
N1 C1 C2 C3 -179.8(3) . . . . ?
N1 C1 C6 C5 178.7(3) . . . . ?
N2 C5 C6 C1 176.9(3) . . . . ?
C1 N1 C8 C9 159.2(3) . . . . ?
C1 N1 C8 C10 -83.1(4) . . . . ?
C1 N1 C8 C11 40.9(4) . . . . ?
C1 C2 C3 C4 1.5(5) . . . . ?
C1 C2 C3 C7 -175.9(3) . . . . ?
C2 C1 C6 C5 0.7(4) . . . . ?
C2 C3 C4 C5 -0.2(5) . . . . ?
C2 C3 C7 F1 -1.6(15) . . . . ?
C2 C3 C7 F2 -123.0(8) . . . . ?
C2 C3 C7 F3 122.1(10) . . . . ?
C2 C3 C7 F3A -143(2) . . . . ?
C2 C3 C7 F2A -22(2) . . . . ?
C2 C3 C7 F1A 95(3) . . . . ?
C3 C4 C5 N2 -176.9(3) . . . . ?
C3 C4 C5 C6 -0.9(4) . . . . ?
C4 C3 C7 F1 -179.1(14) . . . . ?
C4 C3 C7 F2 59.5(9) . . . . ?
C4 C3 C7 F3 -55.5(11) . . . . ?
C4 C3 C7 F3A 39(3) . . . . ?
C4 C3 C7 F2A 161(2) . . . . ?
C4 C3 C7 F1A -82(3) . . . . ?
C4 C5 C6 C1 0.6(4) . . . . ?
C5 N2 C12 C13 22.7(4) . . . . ?
C5 N2 C12 C14 -97.8(3) . . . . ?
C5 N2 C12 C15 142.7(3) . . . . ?
C6 C1 C2 C3 -1.7(5) . . . . ?
C7 C3 C4 C5 177.2(3) . . . . ?
C8 N1 C1 C2 -152.6(3) . . . . ?
C8 N1 C1 C6 29.3(5) . . . . ?
C12 N2 C5 C4 -63.3(4) . . . . ?
C12 N2 C5 C6 120.5(3) . . . . ?
C16 C17 C18 C19 -176.9(4) . . . . ?
C17 C18 C19 O4 -1.9(7) . . . . ?
C17 C18 C19 C20 176.8(4) . . . . ?
C18 C19 C20 F7 -103.9(5) . . . . ?
C18 C19 C20 F8 15.5(5) . . . . ?
C18 C19 C20 F9 135.7(5) . . . . ?
C21 C22 C23 C22 -175.8(3) . . . 2_655 ?
C24 C25 C26 C27 177.9(3) . . . . ?
C25 C26 C27 O7 -2.4(6) . . . . ?
C25 C26 C27 C28 178.9(3) . . . . ?
C26 C27 C28 F13 -136.8(3) . . . . ?
C26 C27 C28 F14 -17.2(5) . . . . ?
C26 C27 C28 F15 106.6(3) . . . . ?
F17A C24 C25 O6 -74.2(13) . . . . ?
F17A C24 C25 C26 106.6(13) . . . . ?
F16A C24 C25 O6 36.3(12) . . . . ?
F16A C24 C25 C26 -142.9(12) . . . . ?
F18A C24 C25 O6 157.5(16) . . . . ?
F18A C24 C25 C26 -21.8(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.290
_oxdiff_exptl_absorpt_empirical_full_min 0.768
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: heptane-dichloromethane'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_20260120_dycomtfmpbn_v3
_database_code_depnum_ccdc_archive 'CCDC 2513515'
loop_
_audit_author_name
_audit_author_address
'Takayuki Ishida'
;The University of ElectroCommunications
Japan
;
_audit_update_record             
;
2026-01-21 deposited with the CCDC.	2026-03-16 downloaded from the CCDC.
;
_audit_creation_date             2026-01-21
_audit_creation_method           
;
Olex2 1.5-ac5-018
(compiled 2021.09.08 svn.r13c46975 for Rigaku Oxford Diffraction, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            '[Dy(hfac)3(5TFPBN)Co(hfac)2(5TFPBN)]n'
_chemical_name_systematic        3DyCo
_chemical_formula_moiety         'C55 H47 Co Dy F36 N4 O14'
_chemical_formula_sum            'C55 H47 Co Dy F36 N4 O14'
_chemical_formula_weight         1893.39
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C55 H47 Co Dy F36 N4 O14'
_chemical_oxdiff_usercomment     ' '
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   32.3349(10)
_cell_length_b                   11.4206(5)
_cell_length_c                   20.2951(7)
_cell_angle_alpha                90
_cell_angle_beta                 96.103(3)
_cell_angle_gamma                90
_cell_volume                     7452.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11796
_cell_measurement_temperature    99.9(2)
_cell_measurement_theta_max      31.6540
_cell_measurement_theta_min      2.4730
_shelx_estimated_absorpt_T_max   0.922
_shelx_estimated_absorpt_T_min   0.801
_exptl_absorpt_coefficient_mu    1.367
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.105a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3736
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
27 8 16 0.0527
12 13 -14 0.0176
-23 2 -23 0.0565
22 -9 -21 0.0652
-15 -14 12 0.0324
-22 9 21 0.0270
34 7 12 0.0539
33 7 13 0.0556

_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.055
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
26.6334 8.4781 15.7942 0.1560 0.0597 -0.9860
11.9762 13.4752 -14.4328 -0.3669 0.8779 -0.3076
-23.4490 2.1724 -22.5285 -0.2462 0.6008 0.7605
22.2835 -8.5412 -21.2109 -0.9246 -0.2742 0.2645
-15.0805 -13.7807 12.2827 0.3487 -0.8432 0.4092
-22.2359 8.5801 21.1759 0.9235 0.2766 -0.2658
34.2773 6.9128 11.9419 -0.0584 -0.0124 -0.9982
32.7407 7.1609 13.0373 -0.0079 -0.0064 -0.9999

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0553
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.805
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            34265
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.805
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.882
_diffrn_reflns_theta_min         2.113
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.805
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -52.00  -1.00   0.50    2.98    --   -5.30   0.00-180.00  102
  2  ω     -5.00  28.50   0.50    2.98    --    4.52 -99.00  60.00   67
  3  ω    -35.00  19.00   0.50    2.98    --   -5.30 -86.00  19.00  108
  4  ω    -44.00   9.00   0.50    2.98    --    4.52   0.00 120.00  106
  5  ω    -13.00  41.00   0.50    2.98    --   -5.30  86.00 137.00  108
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0128797352
_diffrn_orient_matrix_UB_12      0.0114653389
_diffrn_orient_matrix_UB_13      0.0254412702
_diffrn_orient_matrix_UB_21      -0.0059986631
_diffrn_orient_matrix_UB_22      0.0542020035
_diffrn_orient_matrix_UB_23      -0.0151992332
_diffrn_orient_matrix_UB_31      -0.0168766317
_diffrn_orient_matrix_UB_32      -0.0280706057
_diffrn_orient_matrix_UB_33      -0.0188983010
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7412
_reflns_number_total             10305
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 42.72a 64-bit (release 07-10-2022))'
_computing_data_reduction        'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac5-018 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-018 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.803
_refine_diff_density_min         -1.393
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         10305
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0397
_refine_ls_restrained_S_all      1.049
_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)+(0.0403P)²+4.9085P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.0929
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(F13A)=Sof(F14A)=Sof(F15A)=1-FVAR(1)
 Sof(F13)=Sof(F14)=Sof(F15)=FVAR(1)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=1-FVAR(2)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(2)
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C18(H18), C23(H23), C26(H26)
3.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.5000 0.25302(2) 0.2500 0.02011(5) Uani 1 2 d S T P . .
Co1 Co 0.7500 0.2500 0.5000 0.01603(9) Uani 1 2 d S . P . .
F4 F 0.53495(8) 0.0268(3) 0.04867(15) 0.0957(11) Uani 1 1 d . . . . .
F5 F 0.57558(11) 0.1750(3) 0.05706(15) 0.0994(10) Uani 1 1 d . . . . .
F6 F 0.59922(7) 0.0042(3) 0.08087(15) 0.0850(9) Uani 1 1 d . . . . .
F10 F 0.43357(7) 0.55207(17) 0.37652(10) 0.0505(5) Uani 1 1 d . . . . .
F11 F 0.40373(5) 0.59370(19) 0.27999(11) 0.0525(6) Uani 1 1 d . . . . .
F12 F 0.45035(6) 0.70768(17) 0.32695(12) 0.0520(5) Uani 1 1 d . . . . .
O1 O 0.54999(5) 0.32770(16) 0.33155(9) 0.0244(4) Uani 1 1 d . . . . .
O2 O 0.70993(5) 0.10828(15) 0.47867(9) 0.0193(4) Uani 1 1 d . . . . .
O3 O 0.53683(6) 0.18347(17) 0.16571(11) 0.0341(5) Uani 1 1 d . . . . .
O4 O 0.53877(6) 0.09289(17) 0.29258(12) 0.0355(5) Uani 1 1 d . . . . .
O5 O 0.46780(5) 0.41511(15) 0.29189(9) 0.0204(4) Uani 1 1 d . . . . .
O6 O 0.71991(5) 0.36137(15) 0.43056(9) 0.0194(4) Uani 1 1 d . . . . .
O7 O 0.78720(5) 0.20191(16) 0.43093(9) 0.0201(4) Uani 1 1 d . . . . .
N1 N 0.57975(6) 0.30265(19) 0.37670(11) 0.0199(4) Uani 1 1 d . . . . .
N2 N 0.70401(6) 0.06434(18) 0.41940(11) 0.0194(4) Uani 1 1 d . . . . .
C1 C 0.61540(7) 0.2504(2) 0.35474(12) 0.0191(4) Uani 1 1 d . . . . .
C2 C 0.62285(7) 0.2659(2) 0.28909(13) 0.0226(5) Uani 1 1 d . . . . .
H2 H 0.6042 0.3107 0.2599 0.027 Uiso 1 1 calc R U . . .
C3 C 0.65763(8) 0.2155(2) 0.26661(13) 0.0227(5) Uani 1 1 d . . . . .
C4 C 0.68507(7) 0.1469(2) 0.30827(13) 0.0209(5) Uani 1 1 d . . . . .
H4 H 0.7089 0.1126 0.2924 0.025 Uiso 1 1 calc R U . . .
C5 C 0.67670(7) 0.1301(2) 0.37310(12) 0.0179(5) Uani 1 1 d . . . . .
C6 C 0.64241(7) 0.1820(2) 0.39762(13) 0.0197(5) Uani 1 1 d . . . . .
H6 H 0.6374 0.1713 0.4425 0.024 Uiso 1 1 calc R U . . .
C7 C 0.66771(9) 0.2367(3) 0.19714(15) 0.0329(6) Uani 1 1 d . . . . .
C8 C 0.57454(8) 0.3411(2) 0.44681(14) 0.0255(6) Uani 1 1 d . . . . .
C9 C 0.53882(9) 0.4300(3) 0.44240(17) 0.0425(8) Uani 1 1 d . . . . .
H9A H 0.5454 0.4960 0.4144 0.064 Uiso 1 1 calc R U . . .
H9B H 0.5351 0.4586 0.4869 0.064 Uiso 1 1 calc R U . . .
H9C H 0.5131 0.3923 0.4230 0.064 Uiso 1 1 calc R U . . .
C10 C 0.56233(9) 0.2339(3) 0.48549(16) 0.0370(7) Uani 1 1 d . . . . .
H10A H 0.5390 0.1936 0.4602 0.056 Uiso 1 1 calc R U . . .
H10B H 0.5540 0.2588 0.5284 0.056 Uiso 1 1 calc R U . . .
H10C H 0.5861 0.1805 0.4927 0.056 Uiso 1 1 calc R U . . .
C11 C 0.61457(8) 0.3998(3) 0.47727(15) 0.0294(6) Uani 1 1 d . . . . .
H11A H 0.6368 0.3413 0.4840 0.044 Uiso 1 1 calc R U . . .
H11B H 0.6099 0.4347 0.5200 0.044 Uiso 1 1 calc R U . . .
H11C H 0.6227 0.4611 0.4474 0.044 Uiso 1 1 calc R U . . .
C12 C 0.71442(8) -0.0637(2) 0.41442(14) 0.0247(5) Uani 1 1 d . . . . .
C13 C 0.70582(10) -0.1071(3) 0.34342(15) 0.0350(7) Uani 1 1 d . . . . .
H13A H 0.6768 -0.0905 0.3269 0.052 Uiso 1 1 calc R U . . .
H13B H 0.7107 -0.1917 0.3421 0.052 Uiso 1 1 calc R U . . .
H13C H 0.7244 -0.0671 0.3156 0.052 Uiso 1 1 calc R U . . .
C14 C 0.68665(10) -0.1276(3) 0.45873(18) 0.0386(7) Uani 1 1 d . . . . .
H14A H 0.6920 -0.0980 0.5042 0.058 Uiso 1 1 calc R U . . .
H14B H 0.6926 -0.2117 0.4582 0.058 Uiso 1 1 calc R U . . .
H14C H 0.6574 -0.1142 0.4424 0.058 Uiso 1 1 calc R U . . .
C15 C 0.76047(9) -0.0787(3) 0.43907(16) 0.0334(7) Uani 1 1 d . . . . .
H15A H 0.7774 -0.0378 0.4091 0.050 Uiso 1 1 calc R U . . .
H15B H 0.7676 -0.1622 0.4402 0.050 Uiso 1 1 calc R U . . .
H15C H 0.7659 -0.0457 0.4837 0.050 Uiso 1 1 calc R U . . .
C16 C 0.56696(12) 0.0751(4) 0.0854(2) 0.0612(12) Uani 1 1 d . . . . .
C17 C 0.55642(9) 0.0913(3) 0.15637(19) 0.0396(8) Uani 1 1 d . . . . .
C18 C 0.56814(10) 0.0042(3) 0.2024(2) 0.0470(10) Uani 1 1 d . . . . .
H18 H 0.5834 -0.0615 0.1895 0.056 Uiso 1 1 calc R U . . .
C19 C 0.55783(9) 0.0117(2) 0.2674(2) 0.0398(9) Uani 1 1 d . . . . .
C20 C 0.56965(11) -0.0892(3) 0.3155(2) 0.0551(12) Uani 1 1 d . . . . .
C21 C 0.44001(8) 0.5960(3) 0.31774(15) 0.0293(6) Uani 1 1 d . . . . .
C22 C 0.47186(7) 0.5239(2) 0.28480(13) 0.0207(5) Uani 1 1 d . . . . .
C23 C 0.5000 0.5833(3) 0.2500 0.0261(8) Uani 1 2 d S T P . .
H23 H 0.5000 0.6665 0.2500 0.031 Uiso 1 2 calc R U P . .
C24 C 0.71358(8) 0.5063(2) 0.34823(15) 0.0285(6) Uani 1 1 d . . . . .
C25 C 0.73571(7) 0.3979(2) 0.38099(13) 0.0205(5) Uani 1 1 d . . . . .
C26 C 0.77025(8) 0.3549(2) 0.35279(14) 0.0262(6) Uani 1 1 d . . . . .
H26 H 0.7786 0.3918 0.3144 0.031 Uiso 1 1 calc R U . . .
C27 C 0.79261(7) 0.2592(2) 0.37975(13) 0.0218(5) Uani 1 1 d . . . . .
C28 C 0.82925(8) 0.2145(3) 0.34481(14) 0.0273(6) Uani 1 1 d . . . . .
F1 F 0.6421(6) 0.3122(18) 0.1639(7) 0.059(3) Uani 0.59(4) 1 d . . P A 1
F2 F 0.6688(5) 0.1377(11) 0.1637(7) 0.064(3) Uani 0.59(4) 1 d . . P A 1
F3 F 0.7058(4) 0.2782(16) 0.1953(7) 0.056(3) Uani 0.59(4) 1 d . . P A 1
F7 F 0.53620(7) -0.15141(19) 0.32426(15) 0.0771(9) Uani 1 1 d . . . B 1
F8 F 0.59727(8) -0.1628(2) 0.29423(16) 0.0845(9) Uani 1 1 d . . . C 1
F9 F 0.58568(7) -0.04978(17) 0.37419(13) 0.0687(8) Uani 1 1 d . . . D 1
F13 F 0.8307(3) 0.0956(8) 0.3445(5) 0.0410(18) Uani 0.69(5) 1 d . . P E 1
F14 F 0.8278(4) 0.2443(10) 0.2822(6) 0.0398(18) Uani 0.69(5) 1 d . . P E 1
F15 F 0.8655(4) 0.2548(16) 0.3760(8) 0.037(2) Uani 0.69(5) 1 d . . P E 1
F16 F 0.67353(6) 0.49239(19) 0.33840(14) 0.0676(8) Uani 1 1 d . . . F 1
F17 F 0.72652(7) 0.5343(2) 0.29040(11) 0.0649(7) Uani 1 1 d . . . G 1
F18 F 0.72165(9) 0.59883(17) 0.38576(12) 0.0746(9) Uani 1 1 d . . . H 1
F1A F 0.6960(11) 0.320(3) 0.1974(10) 0.073(6) Uani 0.41(4) 1 d . . P A 2
F2A F 0.6352(5) 0.267(2) 0.1564(7) 0.046(3) Uani 0.41(4) 1 d . . P A 2
F3A F 0.6807(10) 0.143(2) 0.1683(11) 0.084(6) Uani 0.41(4) 1 d . . P A 2
F13A F 0.8253(11) 0.111(3) 0.333(2) 0.078(7) Uani 0.31(5) 1 d . . P E 2
F14A F 0.8337(12) 0.283(6) 0.2895(19) 0.075(10) Uani 0.31(5) 1 d . . P E 2
F15A F 0.8630(8) 0.227(3) 0.3825(15) 0.028(4) Uani 0.31(5) 1 d . . P E 2


_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
Dy1 O1 2.3475(16) . ?
Dy1 O1 2.3474(16) 2_655 ?
Dy1 O3 2.326(2) 2_655 ?
Dy1 O3 2.326(2) . ?
Dy1 O4 2.3307(18) . ?
Dy1 O4 2.3307(18) 2_655 ?
Dy1 O5 2.3285(17) . ?
Dy1 O5 2.3284(17) 2_655 ?
Co1 O2 2.0896(16) 7_656 ?
Co1 O2 2.0896(16) . ?
Co1 O6 2.0636(16) . ?
Co1 O6 2.0637(16) 7_656 ?
Co1 O7 2.0181(18) . ?
Co1 O7 2.0180(18) 7_656 ?
F4 C16 1.329(4) . ?
F5 C16 1.321(6) . ?
F6 C16 1.331(4) . ?
F10 C21 1.331(3) . ?
F11 C21 1.331(3) . ?
F12 C21 1.327(3) . ?
O1 N1 1.289(2) . ?
O2 N2 1.299(3) . ?
O3 C17 1.253(4) . ?
O4 C19 1.252(4) . ?
O5 C22 1.259(3) . ?
O6 C25 1.247(3) . ?
O7 C27 1.255(3) . ?
N1 C1 1.412(3) . ?
N1 C8 1.515(3) . ?
N2 C5 1.432(3) . ?
N2 C12 1.507(3) . ?
C1 C2 1.390(4) . ?
C1 C6 1.403(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.383(4) . ?
C3 C4 1.399(3) . ?
C3 C7 1.500(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(4) . ?
C5 C6 1.395(3) . ?
C6 H6 0.9500 . ?
C7 F1 1.329(11) . ?
C7 F2 1.321(11) . ?
C7 F3 1.324(13) . ?
C7 F1A 1.32(2) . ?
C7 F2A 1.313(16) . ?
C7 F3A 1.307(18) . ?
C8 C9 1.534(4) . ?
C8 C10 1.529(4) . ?
C8 C11 1.529(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.521(4) . ?
C12 C14 1.523(4) . ?
C12 C15 1.529(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.527(6) . ?
C17 C18 1.390(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.396(5) . ?
C19 C20 1.533(5) . ?
C20 F7 1.322(4) . ?
C20 F8 1.332(5) . ?
C20 F9 1.326(5) . ?
C21 C22 1.527(4) . ?
C22 C23 1.387(3) . ?
C23 C22 1.387(3) 2_655 ?
C23 H23 0.9500 . ?
C24 C25 1.545(4) . ?
C24 F16 1.299(3) . ?
C24 F17 1.326(4) . ?
C24 F18 1.313(4) . ?
C25 C26 1.397(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.390(4) . ?
C27 C28 1.532(4) . ?
C28 F13 1.359(9) . ?
C28 F14 1.312(13) . ?
C28 F15 1.353(13) . ?
C28 F13A 1.21(3) . ?
C28 F14A 1.39(3) . ?
C28 F15A 1.27(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
O1 Dy1 O1 137.39(9) 2_655 . ?
O3 Dy1 O1 105.94(7) . . ?
O3 Dy1 O1 88.48(7) . 2_655 ?
O3 Dy1 O1 88.48(7) 2_655 . ?
O3 Dy1 O1 105.94(7) 2_655 2_655 ?
O3 Dy1 O3 140.06(10) 2_655 . ?
O3 Dy1 O4 72.99(8) 2_655 2_655 ?
O3 Dy1 O4 75.91(8) 2_655 . ?
O3 Dy1 O4 72.99(8) . . ?
O3 Dy1 O4 75.91(8) . 2_655 ?
O3 Dy1 O5 145.48(7) . . ?
O3 Dy1 O5 145.48(7) 2_655 2_655 ?
O3 Dy1 O5 73.69(7) 2_655 . ?
O3 Dy1 O5 73.69(7) . 2_655 ?
O4 Dy1 O1 73.79(6) . . ?
O4 Dy1 O1 148.15(7) 2_655 . ?
O4 Dy1 O1 148.14(7) . 2_655 ?
O4 Dy1 O1 73.79(6) 2_655 2_655 ?
O4 Dy1 O4 76.63(10) . 2_655 ?
O5 Dy1 O1 75.81(6) . . ?
O5 Dy1 O1 75.81(6) 2_655 2_655 ?
O5 Dy1 O1 70.57(6) . 2_655 ?
O5 Dy1 O1 70.58(6) 2_655 . ?
O5 Dy1 O4 137.07(7) 2_655 2_655 ?
O5 Dy1 O4 137.07(7) . . ?
O5 Dy1 O4 121.03(6) 2_655 . ?
O5 Dy1 O4 121.02(6) . 2_655 ?
O5 Dy1 O5 74.69(9) 2_655 . ?
O2 Co1 O2 180.0 . 7_656 ?
O6 Co1 O2 84.32(6) 7_656 . ?
O6 Co1 O2 84.32(6) . 7_656 ?
O6 Co1 O2 95.68(6) 7_656 7_656 ?
O6 Co1 O2 95.68(6) . . ?
O6 Co1 O6 180.00(8) . 7_656 ?
O7 Co1 O2 87.28(7) . 7_656 ?
O7 Co1 O2 92.72(7) 7_656 7_656 ?
O7 Co1 O2 92.72(7) . . ?
O7 Co1 O2 87.28(7) 7_656 . ?
O7 Co1 O6 91.95(7) . 7_656 ?
O7 Co1 O6 91.95(7) 7_656 . ?
O7 Co1 O6 88.05(7) . . ?
O7 Co1 O6 88.04(7) 7_656 7_656 ?
O7 Co1 O7 180.0 7_656 . ?
N1 O1 Dy1 145.79(15) . . ?
N2 O2 Co1 121.22(15) . . ?
C17 O3 Dy1 134.8(2) . . ?
C19 O4 Dy1 134.3(2) . . ?
C22 O5 Dy1 133.36(17) . . ?
C25 O6 Co1 123.58(15) . . ?
C27 O7 Co1 125.35(16) . . ?
O1 N1 C1 116.3(2) . . ?
O1 N1 C8 117.03(19) . . ?
C1 N1 C8 126.50(19) . . ?
O2 N2 C5 115.15(19) . . ?
O2 N2 C12 115.17(19) . . ?
C5 N2 C12 126.3(2) . . ?
C2 C1 N1 118.6(2) . . ?
C2 C1 C6 120.4(2) . . ?
C6 C1 N1 121.0(2) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.5(2) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 C4 121.3(3) . . ?
C2 C3 C7 120.6(2) . . ?
C4 C3 C7 118.1(2) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 C3 118.5(2) . . ?
C5 C4 H4 120.8 . . ?
C4 C5 N2 121.8(2) . . ?
C4 C5 C6 121.5(2) . . ?
C6 C5 N2 116.6(2) . . ?
C1 C6 H6 120.6 . . ?
C5 C6 C1 118.8(2) . . ?
C5 C6 H6 120.6 . . ?
F1 C7 C3 113.3(6) . . ?
F2 C7 C3 111.4(7) . . ?
F2 C7 F1 110.1(9) . . ?
F2 C7 F3 102.4(8) . . ?
F3 C7 C3 112.4(6) . . ?
F3 C7 F1 106.5(9) . . ?
F1A C7 C3 109.4(9) . . ?
F2A C7 C3 113.2(7) . . ?
F2A C7 F1A 108.9(11) . . ?
F3A C7 C3 113.6(10) . . ?
F3A C7 F1A 109.5(12) . . ?
F3A C7 F2A 101.9(10) . . ?
N1 C8 C9 107.2(2) . . ?
N1 C8 C10 108.1(2) . . ?
N1 C8 C11 109.5(2) . . ?
C10 C8 C9 109.0(3) . . ?
C10 C8 C11 113.4(2) . . ?
C11 C8 C9 109.4(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C13 111.1(2) . . ?
N2 C12 C14 106.0(2) . . ?
N2 C12 C15 107.6(2) . . ?
C13 C12 C14 110.1(3) . . ?
C13 C12 C15 110.3(2) . . ?
C14 C12 C15 111.6(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
F4 C16 F6 106.2(3) . . ?
F4 C16 C17 109.9(3) . . ?
F5 C16 F4 107.6(4) . . ?
F5 C16 F6 107.0(4) . . ?
F5 C16 C17 112.6(3) . . ?
F6 C16 C17 113.2(4) . . ?
O3 C17 C16 114.3(3) . . ?
O3 C17 C18 127.3(4) . . ?
C18 C17 C16 118.4(3) . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 121.0(3) . . ?
C19 C18 H18 119.5 . . ?
O4 C19 C18 127.5(3) . . ?
O4 C19 C20 113.3(4) . . ?
C18 C19 C20 119.2(3) . . ?
F7 C20 C19 109.7(2) . . ?
F7 C20 F8 106.9(3) . . ?
F7 C20 F9 108.0(4) . . ?
F8 C20 C19 113.5(4) . . ?
F9 C20 C19 111.4(3) . . ?
F9 C20 F8 107.1(3) . . ?
F10 C21 F11 107.2(2) . . ?
F10 C21 C22 111.5(2) . . ?
F11 C21 C22 109.4(2) . . ?
F12 C21 F10 107.3(3) . . ?
F12 C21 F11 107.1(2) . . ?
F12 C21 C22 114.1(2) . . ?
O5 C22 C21 113.5(2) . . ?
O5 C22 C23 128.5(3) . . ?
C23 C22 C21 117.9(2) . . ?
C22 C23 C22 121.4(4) 2_655 . ?
C22 C23 H23 119.3 2_655 . ?
C22 C23 H23 119.3 . . ?
F16 C24 C25 112.1(2) . . ?
F16 C24 F17 107.3(2) . . ?
F16 C24 F18 108.7(3) . . ?
F17 C24 C25 113.5(2) . . ?
F18 C24 C25 110.0(2) . . ?
F18 C24 F17 104.9(3) . . ?
O6 C25 C24 113.9(2) . . ?
O6 C25 C26 128.8(2) . . ?
C26 C25 C24 117.3(2) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 C25 121.3(3) . . ?
C27 C26 H26 119.3 . . ?
O7 C27 C26 128.5(2) . . ?
O7 C27 C28 113.1(2) . . ?
C26 C27 C28 118.4(2) . . ?
F13 C28 C27 111.4(5) . . ?
F14 C28 C27 114.3(5) . . ?
F14 C28 F13 104.6(6) . . ?
F14 C28 F15 107.8(8) . . ?
F15 C28 C27 110.2(7) . . ?
F15 C28 F13 108.3(9) . . ?
F13A C28 C27 110.4(12) . . ?
F13A C28 F14A 113.7(17) . . ?
F13A C28 F15A 107(2) . . ?
F14A C28 C27 109.9(15) . . ?
F15A C28 C27 110.0(16) . . ?
F15A C28 F14A 105.6(18) . . ?

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
Dy1 O1 N1 C1 64.4(4) . . . . ?
Dy1 O1 N1 C8 -120.5(3) . . . . ?
Dy1 O3 C17 C16 166.5(2) . . . . ?
Dy1 O3 C17 C18 -11.9(5) . . . . ?
Dy1 O4 C19 C18 13.0(4) . . . . ?
Dy1 O4 C19 C20 -165.86(19) . . . . ?
Dy1 O5 C22 C21 174.21(16) . . . . ?
Dy1 O5 C22 C23 -3.5(4) . . . . ?
Co1 O2 N2 C5 -77.7(2) . . . . ?
Co1 O2 N2 C12 121.77(18) . . . . ?
Co1 O6 C25 C24 -162.70(16) . . . . ?
Co1 O6 C25 C26 16.5(4) . . . . ?
Co1 O7 C27 C26 -11.8(4) . . . . ?
Co1 O7 C27 C28 167.70(16) . . . . ?
F4 C16 C17 O3 -84.4(4) . . . . ?
F4 C16 C17 C18 94.0(4) . . . . ?
F5 C16 C17 O3 35.5(4) . . . . ?
F5 C16 C17 C18 -146.0(3) . . . . ?
F6 C16 C17 O3 157.0(3) . . . . ?
F6 C16 C17 C18 -24.5(5) . . . . ?
F10 C21 C22 O5 40.5(3) . . . . ?
F10 C21 C22 C23 -141.5(2) . . . . ?
F11 C21 C22 O5 -77.8(3) . . . . ?
F11 C21 C22 C23 100.2(2) . . . . ?
F12 C21 C22 O5 162.3(2) . . . . ?
F12 C21 C22 C23 -19.7(3) . . . . ?
O1 N1 C1 C2 22.0(3) . . . . ?
O1 N1 C1 C6 -156.6(2) . . . . ?
O1 N1 C8 C9 -14.6(3) . . . . ?
O1 N1 C8 C10 102.8(2) . . . . ?
O1 N1 C8 C11 -133.2(2) . . . . ?
O2 N2 C5 C4 138.7(2) . . . . ?
O2 N2 C5 C6 -37.7(3) . . . . ?
O2 N2 C12 C13 179.1(2) . . . . ?
O2 N2 C12 C14 59.5(3) . . . . ?
O2 N2 C12 C15 -60.0(3) . . . . ?
O3 C17 C18 C19 1.0(5) . . . . ?
O4 C19 C20 F7 74.2(4) . . . . ?
O4 C19 C20 F8 -166.4(3) . . . . ?
O4 C19 C20 F9 -45.4(4) . . . . ?
O5 C22 C23 C22 1.82(19) . . . 2_655 ?
O6 C25 C26 C27 -0.5(4) . . . . ?
O7 C27 C28 F13 40.5(6) . . . . ?
O7 C27 C28 F14 158.8(5) . . . . ?
O7 C27 C28 F15 -79.6(9) . . . . ?
O7 C27 C28 F13A 55(3) . . . . ?
O7 C27 C28 F14A -179(3) . . . . ?
O7 C27 C28 F15A -63.4(18) . . . . ?
N1 C1 C2 C3 180.0(2) . . . . ?
N1 C1 C6 C5 178.5(2) . . . . ?
N2 C5 C6 C1 178.0(2) . . . . ?
C1 N1 C8 C9 159.9(3) . . . . ?
C1 N1 C8 C10 -82.7(3) . . . . ?
C1 N1 C8 C11 41.3(3) . . . . ?
C1 C2 C3 C4 1.5(4) . . . . ?
C1 C2 C3 C7 -176.4(2) . . . . ?
C2 C1 C6 C5 0.0(4) . . . . ?
C2 C3 C4 C5 0.0(4) . . . . ?
C2 C3 C7 F1 4.3(14) . . . . ?
C2 C3 C7 F2 -120.6(8) . . . . ?
C2 C3 C7 F3 125.1(9) . . . . ?
C2 C3 C7 F1A 98(2) . . . . ?
C2 C3 C7 F2A -23.3(14) . . . . ?
C2 C3 C7 F3A -138.9(17) . . . . ?
C3 C4 C5 N2 -177.8(2) . . . . ?
C3 C4 C5 C6 -1.5(4) . . . . ?
C4 C3 C7 F1 -173.6(13) . . . . ?
C4 C3 C7 F2 61.5(8) . . . . ?
C4 C3 C7 F3 -52.8(9) . . . . ?
C4 C3 C7 F1A -80(2) . . . . ?
C4 C3 C7 F2A 158.8(13) . . . . ?
C4 C3 C7 F3A 43.2(17) . . . . ?
C4 C5 C6 C1 1.6(4) . . . . ?
C5 N2 C12 C13 21.1(4) . . . . ?
C5 N2 C12 C14 -98.5(3) . . . . ?
C5 N2 C12 C15 142.0(3) . . . . ?
C6 C1 C2 C3 -1.5(4) . . . . ?
C7 C3 C4 C5 177.9(2) . . . . ?
C8 N1 C1 C2 -152.5(2) . . . . ?
C8 N1 C1 C6 28.9(4) . . . . ?
C12 N2 C5 C4 -63.2(3) . . . . ?
C12 N2 C5 C6 120.3(3) . . . . ?
C16 C17 C18 C19 -177.3(3) . . . . ?
C17 C18 C19 O4 -1.6(5) . . . . ?
C17 C18 C19 C20 177.2(3) . . . . ?
C18 C19 C20 F7 -104.8(4) . . . . ?
C18 C19 C20 F8 14.7(4) . . . . ?
C18 C19 C20 F9 135.6(3) . . . . ?
C21 C22 C23 C22 -175.8(2) . . . 2_655 ?
C24 C25 C26 C27 178.7(2) . . . . ?
C25 C26 C27 O7 -2.5(4) . . . . ?
C25 C26 C27 C28 178.0(2) . . . . ?
C26 C27 C28 F13 -140.0(5) . . . . ?
C26 C27 C28 F14 -21.7(6) . . . . ?
C26 C27 C28 F15 99.9(9) . . . . ?
C26 C27 C28 F13A -126(3) . . . . ?
C26 C27 C28 F14A 0(3) . . . . ?
C26 C27 C28 F15A 116.1(18) . . . . ?
F16 C24 C25 O6 -48.9(3) . . . . ?
F16 C24 C25 C26 131.8(3) . . . . ?
F17 C24 C25 O6 -170.7(2) . . . . ?
F17 C24 C25 C26 10.1(4) . . . . ?
F18 C24 C25 O6 72.1(3) . . . . ?
F18 C24 C25 C26 -107.1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.834
_oxdiff_exptl_absorpt_empirical_full_min 0.448
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: heptane-dichloromethane'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_20250502_tbcomtfmpbn
_database_code_depnum_ccdc_archive 'CCDC 2513514'
loop_
_audit_author_name
_audit_author_address
'Takayuki Ishida'
;The University of ElectroCommunications
Japan
;
_audit_update_record             
;
2025-12-05 deposited with the CCDC.	2026-03-16 downloaded from the CCDC.
;
_audit_creation_date             2025-09-19
_audit_creation_method           
;
Olex2 1.5-ac5-018
(compiled 2021.09.08 svn.r13c46975 for Rigaku Oxford Diffraction, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        TbCo5TFPBN
_chemical_formula_moiety         'C55 H47 Co F36 N4 O14 Tb'
_chemical_formula_sum            'C55 H47 Co F36 N4 O14 Tb'
_chemical_formula_weight         1889.81
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C55 H47 Co F36 N4 O14 Tb'
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   32.3702(6)
_cell_length_b                   11.4328(2)
_cell_length_c                   20.2986(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.161(2)
_cell_angle_gamma                90
_cell_volume                     7468.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25237
_cell_measurement_temperature    100.00(14)
_cell_measurement_theta_max      32.1820
_cell_measurement_theta_min      2.1220
_shelx_estimated_absorpt_T_max   0.851
_shelx_estimated_absorpt_T_min   0.722
_exptl_absorpt_coefficient_mu    1.310
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.105a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3732
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-14 14 -10 0.1444
-15 15 9 0.1360
8 -7 24 0.0724
14 -14 -12 0.0158
20 -10 -20 0.0189
31 11 8 0.1148
-41 2 14 0.1302
-10 -2 -27 0.0696
0 7 26 0.1219
-9 -14 13 0.0487
16 1 -28 0.0316
1 16 0 0.0996
8 -14 -15 0.0171
-25 -12 -11 0.0577
30 11 8 0.0946
44 4 -6 0.0839
-15 11 20 0.1136
27 4 20 0.0926
-7 -15 10 0.0300

_exptl_crystal_size_max          0.266
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.127
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-14.2563 13.9221 -10.2917 0.2125 0.8827 -0.4192
-14.5753 14.5637 9.0989 0.1036 0.4154 -0.9037
7.8398 -7.3419 24.3276 -0.2250 -0.9488 -0.2216
14.0695 -14.1049 -11.5537 -0.0840 -0.3322 0.9395
19.5572 -10.0618 -19.8966 -0.2007 0.0429 0.9787
30.8815 10.5493 7.5200 -0.8274 0.1998 -0.5248
-41.4845 2.1917 13.9980 0.7956 -0.1867 -0.5763
-10.0521 -1.7837 -26.8982 0.3881 0.6298 0.6729
0.4322 6.8295 25.7403 -0.2291 -0.3672 -0.9015
-8.6402 -14.2805 12.6304 0.2742 -0.9150 0.2961
16.3585 1.2467 -27.5719 -0.2135 0.7268 0.6528
1.3196 16.1112 0.0471 -0.2069 0.6828 -0.7007
7.6406 -13.6416 -14.8958 0.0688 -0.2151 0.9742
-24.7913 -11.5409 -10.8068 0.7250 -0.1695 0.6676
29.5427 10.7804 8.4139 -0.8060 0.1893 -0.5608
44.0234 3.9741 -5.6198 -0.9657 0.2307 0.1193
-14.6426 10.7855 20.0526 0.0854 -0.0253 -0.9960
27.1678 3.6770 20.0929 -0.7415 -0.4072 -0.5332
-7.2146 -14.8888 10.4178 0.2624 -0.8870 0.3799

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.842
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            53423
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.842
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.004
_diffrn_reflns_theta_min         2.111
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(14)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.842
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00 -27.00   0.50    4.00    --    4.52 -64.00-170.00   76
  2  ω     -1.00  32.00   0.50    4.00    --    4.52 -99.00-180.00   66
  3  ω     -8.00  19.00   0.50    4.00    --    4.52 -64.00-170.00   54
  4  ω    -71.00   6.00   0.50    4.00    --   -5.30 -57.00  30.00  154
  5  ω    -44.00   3.00   0.50    4.00    --    4.52   0.00-150.00   94
  6  ω      1.00  75.00   0.50    4.00    --    4.52  38.00-120.00  148
  7  ω     -4.00  73.00   0.50    4.00    --    4.52  64.00 -34.00  154
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0216533000
_diffrn_orient_matrix_UB_12      -0.0110540000
_diffrn_orient_matrix_UB_13      -0.0056048000
_diffrn_orient_matrix_UB_21      -0.0018668000
_diffrn_orient_matrix_UB_22      0.0426103000
_diffrn_orient_matrix_UB_23      -0.0255412000
_diffrn_orient_matrix_UB_31      0.0036594000
_diffrn_orient_matrix_UB_32      -0.0437198000
_diffrn_orient_matrix_UB_33      -0.0234832000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8612
_reflns_number_total             10917
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 42.72a 64-bit (release 07-10-2022))'
_computing_data_reduction        'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac5-018 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-018 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     593
_refine_ls_number_reflns         10917
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0338
_refine_ls_restrained_S_all      1.084
_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)+(0.0227P)²+15.1922P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0660
_refine_ls_wR_factor_ref         0.0697
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 F16, F17, F18, F16A, F17A, F18A, C24, C24, C24, C24, C24, C24
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
F16 \\sim F17 \\sim F18 \\sim F16A \\sim F17A \\sim F18A: within 2A with sigma
of 0.02 and sigma for terminal atoms of 0.04 within 2A
4. Rigid body (RIGU) restrains
 F16, F17, F18, F16A, F17A, F18A, C24, C24, C24, C24, C24, C24
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(F13A)=Sof(F14A)=Sof(F15A)=1-FVAR(1)
 Sof(F13)=Sof(F14)=Sof(F15)=FVAR(1)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=1-FVAR(2)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(2)
 Sof(F16A)=Sof(F17A)=Sof(F18A)=1-FVAR(3)
 Sof(F16)=Sof(F17)=Sof(F18)=FVAR(3)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C18(H18), C23(H23), C26(H26)
6.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.5000 0.25326(2) 0.2500 0.01846(4) Uani 1 2 d S T P . .
Co1 Co 0.7500 0.2500 0.5000 0.01353(6) Uani 1 2 d S . P . .
F4 F 0.53526(7) 0.0262(3) 0.04855(12) 0.0991(9) Uani 1 1 d . . . . .
F5 F 0.57598(10) 0.1726(2) 0.05736(12) 0.1009(9) Uani 1 1 d . . . . .
F6 F 0.59954(7) 0.0027(2) 0.08102(12) 0.0883(8) Uani 1 1 d . . . . .
F10 F 0.43384(6) 0.55353(15) 0.37669(7) 0.0491(4) Uani 1 1 d . . . . .
F11 F 0.40391(5) 0.59458(17) 0.28034(8) 0.0515(4) Uani 1 1 d . . . . .
F12 F 0.45052(6) 0.70847(13) 0.32707(9) 0.0508(4) Uani 1 1 d . . . . .
F1 F 0.6422(4) 0.3102(14) 0.1637(5) 0.060(3) Uani 0.64(4) 1 d . . P A 1
F2 F 0.6689(4) 0.1368(8) 0.1641(5) 0.060(2) Uani 0.64(4) 1 d . . P A 1
F3 F 0.7054(3) 0.2803(13) 0.1957(6) 0.059(2) Uani 0.64(4) 1 d . . P A 1
F7 F 0.53650(6) -0.15138(16) 0.32474(13) 0.0792(7) Uani 1 1 d . . . B 1
F8 F 0.59743(7) -0.16254(16) 0.29412(14) 0.0886(8) Uani 1 1 d . . . C 1
F9 F 0.58610(6) -0.04973(14) 0.37422(11) 0.0714(7) Uani 1 1 d . . . D 1
F13 F 0.8308(3) 0.0963(6) 0.3449(4) 0.0382(15) Uani 0.71(5) 1 d . . P E 1
F14 F 0.8273(3) 0.2460(7) 0.2815(3) 0.0384(14) Uani 0.71(5) 1 d . . P E 1
F15 F 0.8650(3) 0.2497(12) 0.3749(8) 0.038(2) Uani 0.71(5) 1 d . . P E 1
F16 F 0.67322(5) 0.49298(18) 0.33995(14) 0.0549(7) Uani 0.929(4) 1 d . U P F 1
F17 F 0.72635(7) 0.5330(2) 0.28982(10) 0.0532(6) Uani 0.929(4) 1 d . U P F 1
F18 F 0.72227(9) 0.59917(14) 0.38589(10) 0.0586(7) Uani 0.929(4) 1 d . U P F 1
F1A F 0.6958(11) 0.322(3) 0.1970(10) 0.079(6) Uani 0.36(4) 1 d . . P A 2
F2A F 0.6345(4) 0.265(2) 0.1567(6) 0.044(3) Uani 0.36(4) 1 d . . P A 2
F3A F 0.6823(9) 0.146(2) 0.1689(9) 0.077(6) Uani 0.36(4) 1 d . . P A 2
F13A F 0.8243(10) 0.112(3) 0.329(2) 0.067(7) Uani 0.29(5) 1 d . . P E 2
F14A F 0.8352(10) 0.284(5) 0.2924(16) 0.072(9) Uani 0.29(5) 1 d . . P E 2
F15A F 0.8638(8) 0.237(3) 0.3858(15) 0.035(4) Uani 0.29(5) 1 d . . P E 2
F16A F 0.6942(8) 0.5750(18) 0.3928(10) 0.032(3) Uani 0.071(4) 1 d . U P F 2
F17A F 0.6823(8) 0.476(2) 0.3052(13) 0.035(3) Uani 0.071(4) 1 d . U P F 2
F18A F 0.7328(7) 0.580(2) 0.3219(13) 0.037(3) Uani 0.071(4) 1 d . U P F 2
O1 O 0.55049(4) 0.32910(13) 0.33168(7) 0.0232(3) Uani 1 1 d . . . . .
O2 O 0.70999(4) 0.10848(12) 0.47878(6) 0.0176(3) Uani 1 1 d . . . . .
O3 O 0.53706(5) 0.18271(15) 0.16531(9) 0.0348(4) Uani 1 1 d . . . . .
O4 O 0.53890(5) 0.09287(14) 0.29265(9) 0.0355(4) Uani 1 1 d . . . . .
O5 O 0.46803(4) 0.41687(12) 0.29220(6) 0.0180(3) Uani 1 1 d . . . . .
O6 O 0.71998(4) 0.36149(12) 0.43081(6) 0.0176(3) Uani 1 1 d . . . . .
O7 O 0.78719(4) 0.20216(12) 0.43099(6) 0.0187(3) Uani 1 1 d . . . . .
N1 N 0.58014(5) 0.30358(14) 0.37667(8) 0.0184(3) Uani 1 1 d . . . . .
N2 N 0.70407(5) 0.06466(14) 0.41946(8) 0.0169(3) Uani 1 1 d . . . . .
C1 C 0.61567(5) 0.25074(17) 0.35513(9) 0.0170(3) Uani 1 1 d . . . . .
C2 C 0.62315(6) 0.26624(16) 0.28902(9) 0.0197(4) Uani 1 1 d . . . . .
H2 H 0.6046 0.3114 0.2598 0.024 Uiso 1 1 calc R U . . .
C3 C 0.65766(6) 0.21541(18) 0.26688(9) 0.0206(4) Uani 1 1 d . . . . .
C4 C 0.68523(6) 0.14703(17) 0.30826(9) 0.0193(4) Uani 1 1 d . . . . .
H4 H 0.7090 0.1129 0.2924 0.023 Uiso 1 1 calc R U . . .
C5 C 0.67681(6) 0.13033(16) 0.37341(9) 0.0157(3) Uani 1 1 d . . . . .
C6 C 0.64276(6) 0.18296(16) 0.39754(9) 0.0168(3) Uani 1 1 d . . . . .
H6 H 0.6380 0.1729 0.4425 0.020 Uiso 1 1 calc R U . . .
C7 C 0.66799(7) 0.2366(2) 0.19726(10) 0.0308(5) Uani 1 1 d . . . . .
C8 C 0.57479(6) 0.34152(19) 0.44683(10) 0.0235(4) Uani 1 1 d . . . . .
C9 C 0.53929(8) 0.4304(3) 0.44243(12) 0.0401(6) Uani 1 1 d . . . . .
H9A H 0.5459 0.4959 0.4142 0.060 Uiso 1 1 calc R U . . .
H9B H 0.5357 0.4594 0.4869 0.060 Uiso 1 1 calc R U . . .
H9C H 0.5135 0.3927 0.4233 0.060 Uiso 1 1 calc R U . . .
C10 C 0.56252(7) 0.2339(2) 0.48531(12) 0.0353(5) Uani 1 1 d . . . . .
H10A H 0.5388 0.1949 0.4603 0.053 Uiso 1 1 calc R U . . .
H10B H 0.5548 0.2584 0.5286 0.053 Uiso 1 1 calc R U . . .
H10C H 0.5861 0.1797 0.4916 0.053 Uiso 1 1 calc R U . . .
C11 C 0.61476(7) 0.4001(2) 0.47747(11) 0.0273(4) Uani 1 1 d . . . . .
H11A H 0.6370 0.3417 0.4838 0.041 Uiso 1 1 calc R U . . .
H11B H 0.6102 0.4340 0.5204 0.041 Uiso 1 1 calc R U . . .
H11C H 0.6227 0.4619 0.4479 0.041 Uiso 1 1 calc R U . . .
C12 C 0.71437(7) -0.06379(17) 0.41417(10) 0.0231(4) Uani 1 1 d . . . . .
C13 C 0.70600(8) -0.1067(2) 0.34320(11) 0.0332(5) Uani 1 1 d . . . . .
H13A H 0.6770 -0.0907 0.3266 0.050 Uiso 1 1 calc R U . . .
H13B H 0.7112 -0.1910 0.3417 0.050 Uiso 1 1 calc R U . . .
H13C H 0.7244 -0.0659 0.3155 0.050 Uiso 1 1 calc R U . . .
C14 C 0.68691(8) -0.1272(2) 0.45914(13) 0.0358(5) Uani 1 1 d . . . . .
H14A H 0.6930 -0.0985 0.5046 0.054 Uiso 1 1 calc R U . . .
H14B H 0.6924 -0.2114 0.4579 0.054 Uiso 1 1 calc R U . . .
H14C H 0.6576 -0.1124 0.4438 0.054 Uiso 1 1 calc R U . . .
C15 C 0.76042(7) -0.0786(2) 0.43901(12) 0.0311(5) Uani 1 1 d . . . . .
H15A H 0.7774 -0.0367 0.4095 0.047 Uiso 1 1 calc R U . . .
H15B H 0.7676 -0.1618 0.4395 0.047 Uiso 1 1 calc R U . . .
H15C H 0.7657 -0.0467 0.4839 0.047 Uiso 1 1 calc R U . . .
C16 C 0.56729(11) 0.0733(3) 0.08517(18) 0.0610(10) Uani 1 1 d . . . . .
C17 C 0.55660(8) 0.0903(2) 0.15651(15) 0.0417(6) Uani 1 1 d . . . . .
C18 C 0.56834(9) 0.0037(2) 0.20272(17) 0.0493(8) Uani 1 1 d . . . . .
H18 H 0.5836 -0.0621 0.1900 0.059 Uiso 1 1 calc R U . . .
C19 C 0.55815(8) 0.0117(2) 0.26707(16) 0.0413(7) Uani 1 1 d . . . . .
C20 C 0.56981(9) -0.0895(2) 0.31571(19) 0.0561(9) Uani 1 1 d . . . . .
C21 C 0.44011(7) 0.5969(2) 0.31822(11) 0.0275(4) Uani 1 1 d . . . . .
C22 C 0.47194(6) 0.52465(17) 0.28500(9) 0.0183(4) Uani 1 1 d . . . . .
C23 C 0.5000 0.5846(3) 0.2500 0.0230(6) Uani 1 2 d S T P . .
H23 H 0.5000 0.6677 0.2500 0.028 Uiso 1 2 calc R U P . .
C24 C 0.71372(7) 0.50626(19) 0.34820(11) 0.0257(4) Uani 1 1 d . U . . .
C25 C 0.73570(6) 0.39848(17) 0.38103(9) 0.0188(4) Uani 1 1 d . . . . .
C26 C 0.77001(7) 0.35493(19) 0.35286(10) 0.0243(4) Uani 1 1 d . . . . .
H26 H 0.7783 0.3914 0.3143 0.029 Uiso 1 1 calc R U . . .
C27 C 0.79249(6) 0.25919(18) 0.37986(9) 0.0199(4) Uani 1 1 d . . . . .
C28 C 0.82915(7) 0.2144(2) 0.34474(10) 0.0255(4) Uani 1 1 d . . . . .


_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
Tb1 O1 2.3644(13) . ?
Tb1 O1 2.3645(13) 2_655 ?
Tb1 O3 2.3427(17) . ?
Tb1 O3 2.3427(17) 2_655 ?
Tb1 O4 2.3374(15) . ?
Tb1 O4 2.3374(15) 2_655 ?
Tb1 O5 2.3439(14) 2_655 ?
Tb1 O5 2.3440(13) . ?
Co1 O2 2.0882(13) . ?
Co1 O2 2.0882(13) 7_656 ?
Co1 O6 2.0613(12) . ?
Co1 O6 2.0613(12) 7_656 ?
Co1 O7 2.0181(13) 7_656 ?
Co1 O7 2.0180(13) . ?
F4 C16 1.324(4) . ?
F5 C16 1.312(5) . ?
F6 C16 1.330(4) . ?
F10 C21 1.322(3) . ?
F11 C21 1.331(3) . ?
F12 C21 1.327(3) . ?
F1 C7 1.321(8) . ?
F2 C7 1.327(9) . ?
F3 C7 1.315(11) . ?
F7 C20 1.319(4) . ?
F8 C20 1.332(4) . ?
F9 C20 1.327(4) . ?
F13 C28 1.350(7) . ?
F14 C28 1.329(7) . ?
F15 C28 1.316(10) . ?
F16 C24 1.313(3) . ?
F17 C24 1.330(3) . ?
F18 C24 1.321(3) . ?
F1A C7 1.33(2) . ?
F2A C7 1.330(13) . ?
F3A C7 1.297(16) . ?
F13A C28 1.22(3) . ?
F14A C28 1.36(3) . ?
F15A C28 1.35(2) . ?
F16A C24 1.40(2) . ?
F17A C24 1.31(2) . ?
F18A C24 1.20(2) . ?
O1 N1 1.285(2) . ?
O2 N2 1.2992(19) . ?
O3 C17 1.254(3) . ?
O4 C19 1.260(3) . ?
O5 C22 1.249(2) . ?
O6 C25 1.253(2) . ?
O7 C27 1.253(2) . ?
N1 C1 1.410(2) . ?
N1 C8 1.516(3) . ?
N2 C5 1.428(2) . ?
N2 C12 1.512(2) . ?
C1 C2 1.400(3) . ?
C1 C6 1.396(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.377(3) . ?
C3 C4 1.397(3) . ?
C3 C7 1.506(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(3) . ?
C5 C6 1.390(3) . ?
C6 H6 0.9500 . ?
C8 C9 1.529(3) . ?
C8 C10 1.532(3) . ?
C8 C11 1.528(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.518(3) . ?
C12 C14 1.524(3) . ?
C12 C15 1.531(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.537(4) . ?
C17 C18 1.389(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(4) . ?
C19 C20 1.541(4) . ?
C21 C22 1.532(3) . ?
C22 C23 1.392(2) . ?
C23 C22 1.392(2) 2_655 ?
C23 H23 0.9500 . ?
C24 C25 1.538(3) . ?
C25 C26 1.395(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.394(3) . ?
C27 C28 1.536(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
O1 Tb1 O1 136.97(7) . 2_655 ?
O3 Tb1 O1 105.72(5) . . ?
O3 Tb1 O1 88.95(6) 2_655 . ?
O3 Tb1 O1 88.94(6) . 2_655 ?
O3 Tb1 O1 105.72(5) 2_655 2_655 ?
O3 Tb1 O3 139.72(9) . 2_655 ?
O3 Tb1 O5 145.48(5) 2_655 2_655 ?
O3 Tb1 O5 74.07(5) 2_655 . ?
O3 Tb1 O5 74.07(5) . 2_655 ?
O3 Tb1 O5 145.48(5) . . ?
O4 Tb1 O1 148.40(5) 2_655 . ?
O4 Tb1 O1 73.96(5) . . ?
O4 Tb1 O1 148.40(5) . 2_655 ?
O4 Tb1 O1 73.95(5) 2_655 2_655 ?
O4 Tb1 O3 72.76(7) 2_655 2_655 ?
O4 Tb1 O3 75.88(6) . 2_655 ?
O4 Tb1 O3 72.77(7) . . ?
O4 Tb1 O3 75.88(6) 2_655 . ?
O4 Tb1 O4 76.65(8) 2_655 . ?
O4 Tb1 O5 137.07(6) 2_655 2_655 ?
O4 Tb1 O5 121.33(5) 2_655 . ?
O4 Tb1 O5 137.07(6) . . ?
O4 Tb1 O5 121.33(5) . 2_655 ?
O5 Tb1 O1 75.53(5) 2_655 2_655 ?
O5 Tb1 O1 70.40(5) 2_655 . ?
O5 Tb1 O1 75.53(5) . . ?
O5 Tb1 O1 70.40(5) . 2_655 ?
O5 Tb1 O5 74.12(6) 2_655 . ?
O2 Co1 O2 180.00(6) 7_656 . ?
O6 Co1 O2 95.85(5) 7_656 7_656 ?
O6 Co1 O2 84.15(5) . 7_656 ?
O6 Co1 O2 84.15(5) 7_656 . ?
O6 Co1 O2 95.85(5) . . ?
O6 Co1 O6 180.0 . 7_656 ?
O7 Co1 O2 87.14(5) 7_656 . ?
O7 Co1 O2 87.15(5) . 7_656 ?
O7 Co1 O2 92.86(5) 7_656 7_656 ?
O7 Co1 O2 92.85(5) . . ?
O7 Co1 O6 88.13(5) 7_656 7_656 ?
O7 Co1 O6 88.13(5) . . ?
O7 Co1 O6 91.87(5) . 7_656 ?
O7 Co1 O6 91.87(5) 7_656 . ?
O7 Co1 O7 180.0 . 7_656 ?
N1 O1 Tb1 145.31(12) . . ?
N2 O2 Co1 121.10(11) . . ?
C17 O3 Tb1 134.46(19) . . ?
C19 O4 Tb1 134.07(18) . . ?
C22 O5 Tb1 133.64(13) . . ?
C25 O6 Co1 123.76(12) . . ?
C27 O7 Co1 125.37(13) . . ?
O1 N1 C1 116.66(16) . . ?
O1 N1 C8 116.79(15) . . ?
C1 N1 C8 126.38(15) . . ?
O2 N2 C5 115.05(14) . . ?
O2 N2 C12 115.38(14) . . ?
C5 N2 C12 126.12(15) . . ?
C2 C1 N1 118.29(16) . . ?
C6 C1 N1 121.73(17) . . ?
C6 C1 C2 119.97(17) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.29(17) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 C4 121.88(18) . . ?
C2 C3 C7 120.51(18) . . ?
C4 C3 C7 117.55(19) . . ?
C3 C4 H4 121.0 . . ?
C5 C4 C3 118.07(18) . . ?
C5 C4 H4 121.0 . . ?
C4 C5 N2 121.60(17) . . ?
C6 C5 N2 117.03(16) . . ?
C6 C5 C4 121.25(17) . . ?
C1 C6 H6 120.3 . . ?
C5 C6 C1 119.49(17) . . ?
C5 C6 H6 120.3 . . ?
F1 C7 F2 109.5(7) . . ?
F1 C7 C3 113.2(4) . . ?
F2 C7 C3 110.9(5) . . ?
F3 C7 F1 106.2(6) . . ?
F3 C7 F2 104.0(6) . . ?
F3 C7 C3 112.5(5) . . ?
F1A C7 F2A 109.0(10) . . ?
F1A C7 C3 109.9(9) . . ?
F2A C7 C3 111.9(7) . . ?
F3A C7 F1A 108.3(10) . . ?
F3A C7 F2A 103.1(9) . . ?
F3A C7 C3 114.4(9) . . ?
N1 C8 C9 107.21(16) . . ?
N1 C8 C10 108.12(17) . . ?
N1 C8 C11 109.30(17) . . ?
C9 C8 C10 109.2(2) . . ?
C11 C8 C9 109.33(19) . . ?
C11 C8 C10 113.49(18) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C13 111.26(16) . . ?
N2 C12 C14 105.77(17) . . ?
N2 C12 C15 107.35(17) . . ?
C13 C12 C14 111.0(2) . . ?
C13 C12 C15 110.20(19) . . ?
C14 C12 C15 111.11(19) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
F4 C16 F6 106.9(2) . . ?
F4 C16 C17 109.8(3) . . ?
F5 C16 F4 107.6(4) . . ?
F5 C16 F6 107.0(3) . . ?
F5 C16 C17 112.1(2) . . ?
F6 C16 C17 113.2(3) . . ?
O3 C17 C16 114.1(3) . . ?
O3 C17 C18 127.6(3) . . ?
C18 C17 C16 118.3(3) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.0(2) . . ?
C19 C18 H18 119.5 . . ?
O4 C19 C18 128.0(2) . . ?
O4 C19 C20 112.7(3) . . ?
C18 C19 C20 119.2(3) . . ?
F7 C20 F8 107.3(2) . . ?
F7 C20 F9 108.2(3) . . ?
F7 C20 C19 110.1(2) . . ?
F8 C20 C19 112.8(3) . . ?
F9 C20 F8 107.0(2) . . ?
F9 C20 C19 111.3(2) . . ?
F10 C21 F11 107.5(2) . . ?
F10 C21 F12 107.48(19) . . ?
F10 C21 C22 111.59(17) . . ?
F11 C21 C22 109.08(18) . . ?
F12 C21 F11 107.02(19) . . ?
F12 C21 C22 113.88(19) . . ?
O5 C22 C21 113.50(18) . . ?
O5 C22 C23 128.7(2) . . ?
C23 C22 C21 117.74(19) . . ?
C22 C23 C22 121.0(3) . 2_655 ?
C22 C23 H23 119.5 2_655 . ?
C22 C23 H23 119.5 . . ?
F16 C24 F17 108.1(2) . . ?
F16 C24 F18 108.1(2) . . ?
F16 C24 C25 111.82(18) . . ?
F17 C24 C25 113.47(19) . . ?
F18 C24 F17 105.4(2) . . ?
F18 C24 C25 109.57(17) . . ?
F16A C24 C25 112.9(7) . . ?
F17A C24 F16A 101.8(15) . . ?
F17A C24 C25 111.7(10) . . ?
F18A C24 F16A 100.4(15) . . ?
F18A C24 F17A 106.5(15) . . ?
F18A C24 C25 121.3(11) . . ?
O6 C25 C24 114.26(18) . . ?
O6 C25 C26 128.36(18) . . ?
C26 C25 C24 117.38(18) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 C25 121.63(18) . . ?
C27 C26 H26 119.2 . . ?
O7 C27 C26 128.48(18) . . ?
O7 C27 C28 113.08(17) . . ?
C26 C27 C28 118.44(18) . . ?
F13 C28 C27 111.3(4) . . ?
F14 C28 F13 105.8(4) . . ?
F14 C28 C27 113.6(4) . . ?
F15 C28 F13 105.9(7) . . ?
F15 C28 F14 108.1(7) . . ?
F15 C28 C27 111.6(6) . . ?
F13A C28 F14A 112.5(13) . . ?
F13A C28 F15A 115(3) . . ?
F13A C28 C27 111.0(11) . . ?
F14A C28 C27 110.5(13) . . ?
F15A C28 F14A 101(2) . . ?
F15A C28 C27 106.3(12) . . ?

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
Tb1 O1 N1 C1 64.6(3) . . . . ?
Tb1 O1 N1 C8 -119.9(2) . . . . ?
Tb1 O3 C17 C16 166.57(18) . . . . ?
Tb1 O3 C17 C18 -12.0(4) . . . . ?
Tb1 O4 C19 C18 12.5(4) . . . . ?
Tb1 O4 C19 C20 -165.79(16) . . . . ?
Tb1 O5 C22 C21 173.97(12) . . . . ?
Tb1 O5 C22 C23 -4.0(3) . . . . ?
Co1 O2 N2 C5 -77.71(17) . . . . ?
Co1 O2 N2 C12 121.92(15) . . . . ?
Co1 O6 C25 C24 -162.89(12) . . . . ?
Co1 O6 C25 C26 16.7(3) . . . . ?
Co1 O7 C27 C26 -11.6(3) . . . . ?
Co1 O7 C27 C28 167.91(13) . . . . ?
F4 C16 C17 O3 -83.9(4) . . . . ?
F4 C16 C17 C18 94.8(3) . . . . ?
F5 C16 C17 O3 35.6(4) . . . . ?
F5 C16 C17 C18 -145.7(3) . . . . ?
F6 C16 C17 O3 156.8(3) . . . . ?
F6 C16 C17 C18 -24.5(4) . . . . ?
F10 C21 C22 O5 40.4(3) . . . . ?
F10 C21 C22 C23 -141.38(18) . . . . ?
F11 C21 C22 O5 -78.2(2) . . . . ?
F11 C21 C22 C23 100.0(2) . . . . ?
F12 C21 C22 O5 162.30(19) . . . . ?
F12 C21 C22 C23 -19.5(3) . . . . ?
F16 C24 C25 O6 -47.2(3) . . . . ?
F16 C24 C25 C26 133.2(2) . . . . ?
F17 C24 C25 O6 -169.8(2) . . . . ?
F17 C24 C25 C26 10.5(3) . . . . ?
F18 C24 C25 O6 72.7(3) . . . . ?
F18 C24 C25 C26 -107.0(2) . . . . ?
F16A C24 C25 O6 27.8(12) . . . . ?
F16A C24 C25 C26 -151.9(12) . . . . ?
F17A C24 C25 O6 -86.2(14) . . . . ?
F17A C24 C25 C26 94.1(14) . . . . ?
F18A C24 C25 O6 146.9(16) . . . . ?
F18A C24 C25 C26 -32.8(16) . . . . ?
O1 N1 C1 C2 22.0(3) . . . . ?
O1 N1 C1 C6 -157.05(17) . . . . ?
O1 N1 C8 C9 -14.7(3) . . . . ?
O1 N1 C8 C10 102.92(19) . . . . ?
O1 N1 C8 C11 -133.10(18) . . . . ?
O2 N2 C5 C4 138.89(18) . . . . ?
O2 N2 C5 C6 -37.3(2) . . . . ?
O2 N2 C12 C13 179.43(18) . . . . ?
O2 N2 C12 C14 58.8(2) . . . . ?
O2 N2 C12 C15 -59.9(2) . . . . ?
O3 C17 C18 C19 1.1(4) . . . . ?
O4 C19 C20 F7 73.7(3) . . . . ?
O4 C19 C20 F8 -166.5(2) . . . . ?
O4 C19 C20 F9 -46.2(3) . . . . ?
O5 C22 C23 C22 2.07(15) . . . 2_655 ?
O6 C25 C26 C27 -1.0(3) . . . . ?
O7 C27 C28 F13 40.1(5) . . . . ?
O7 C27 C28 F14 159.4(4) . . . . ?
O7 C27 C28 F15 -78.1(8) . . . . ?
O7 C27 C28 F13A 59(3) . . . . ?
O7 C27 C28 F14A -176(3) . . . . ?
O7 C27 C28 F15A -67.1(15) . . . . ?
N1 C1 C2 C3 -179.98(18) . . . . ?
N1 C1 C6 C5 178.40(17) . . . . ?
N2 C5 C6 C1 178.35(16) . . . . ?
C1 N1 C8 C9 160.3(2) . . . . ?
C1 N1 C8 C10 -82.1(2) . . . . ?
C1 N1 C8 C11 41.9(3) . . . . ?
C1 C2 C3 C4 1.0(3) . . . . ?
C1 C2 C3 C7 -176.19(19) . . . . ?
C2 C1 C6 C5 -0.6(3) . . . . ?
C2 C3 C4 C5 0.4(3) . . . . ?
C2 C3 C7 F1 2.8(10) . . . . ?
C2 C3 C7 F2 -120.7(6) . . . . ?
C2 C3 C7 F3 123.2(7) . . . . ?
C2 C3 C7 F1A 96.5(19) . . . . ?
C2 C3 C7 F2A -24.8(11) . . . . ?
C2 C3 C7 F3A -141.4(16) . . . . ?
C3 C4 C5 N2 -178.05(17) . . . . ?
C3 C4 C5 C6 -2.0(3) . . . . ?
C4 C3 C7 F1 -174.5(10) . . . . ?
C4 C3 C7 F2 61.9(6) . . . . ?
C4 C3 C7 F3 -54.1(7) . . . . ?
C4 C3 C7 F1A -80.8(19) . . . . ?
C4 C3 C7 F2A 157.9(11) . . . . ?
C4 C3 C7 F3A 41.2(16) . . . . ?
C4 C5 C6 C1 2.1(3) . . . . ?
C5 N2 C12 C13 21.6(3) . . . . ?
C5 N2 C12 C14 -99.1(2) . . . . ?
C5 N2 C12 C15 142.22(19) . . . . ?
C6 C1 C2 C3 -0.9(3) . . . . ?
C7 C3 C4 C5 177.72(19) . . . . ?
C8 N1 C1 C2 -153.01(19) . . . . ?
C8 N1 C1 C6 27.9(3) . . . . ?
C12 N2 C5 C4 -63.2(3) . . . . ?
C12 N2 C5 C6 120.6(2) . . . . ?
C16 C17 C18 C19 -177.4(3) . . . . ?
C17 C18 C19 O4 -1.4(4) . . . . ?
C17 C18 C19 C20 176.8(2) . . . . ?
C18 C19 C20 F7 -104.8(3) . . . . ?
C18 C19 C20 F8 15.0(3) . . . . ?
C18 C19 C20 F9 135.3(3) . . . . ?
C21 C22 C23 C22 -175.85(18) . . . 2_655 ?
C24 C25 C26 C27 178.62(19) . . . . ?
C25 C26 C27 O7 -2.2(3) . . . . ?
C25 C26 C27 C28 178.29(19) . . . . ?
C26 C27 C28 F13 -140.4(5) . . . . ?
C26 C27 C28 F14 -21.1(5) . . . . ?
C26 C27 C28 F15 101.5(8) . . . . ?
C26 C27 C28 F13A -122(3) . . . . ?
C26 C27 C28 F14A 4(3) . . . . ?
C26 C27 C28 F15A 112.4(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.473
_oxdiff_exptl_absorpt_empirical_full_min 0.793
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: heptane-dichloromethane'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_20250808_gdmnmtfmpbn
_database_code_depnum_ccdc_archive 'CCDC 2513516'
loop_
_audit_author_name
_audit_author_address
'Takayuki Ishida'
;The University of ElectroCommunications
Japan
;
_audit_update_record             
;
2025-12-05 deposited with the CCDC.	2026-03-16 downloaded from the CCDC.
;
_audit_creation_date             2025-09-19
_audit_creation_method           
;
Olex2 1.5-ac5-018
(compiled 2021.09.08 svn.r13c46975 for Rigaku Oxford Diffraction, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        GdMn5TFPBN
_chemical_formula_moiety         'C55 H47 F36 Gd Mn N4 O14'
_chemical_formula_sum            'C55 H47 F36 Gd Mn N4 O14'
_chemical_formula_weight         1884.15
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C55 H47 F36 Gd Mn N4 O14'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   32.2917(12)
_cell_length_b                   11.5050(6)
_cell_length_c                   20.5192(11)
_cell_angle_alpha                90
_cell_angle_beta                 96.216(4)
_cell_angle_gamma                90
_cell_volume                     7578.4(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10889
_cell_measurement_temperature    99.9(2)
_cell_measurement_theta_max      30.5850
_cell_measurement_theta_min      2.4900
_shelx_estimated_absorpt_T_max   0.911
_shelx_estimated_absorpt_T_min   0.807
_exptl_absorpt_coefficient_mu    1.181
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84232
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3720
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-36 -10 0 0.0550
-10 -2 28 0.0735
37 10 -4 0.0713
-8 -3 -27 0.0324
-33 -8 15 0.0779
-41 -2 14 0.0796
-35 10 5 0.0945
2 15 -10 0.0722
19 13 -14 0.0697
43 -2 -12 0.1066
34 -11 -4 0.0958
-23 -13 -8 0.0237
11 -5 -27 0.0265
-13 -14 11 0.0401
26 -13 -3 0.0593
31 1 19 0.0808
-15 3 -25 0.0387
-5 -6 27 0.0551
7 14 14 0.0622
-20 6 25 0.0592
-5 -2 -28 0.0176
-29 -8 -14 0.0274

_exptl_crystal_size_max          0.184
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.096
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-36.4865 -9.6508 0.2853 -0.1273 -0.5159 0.8471
-10.4278 -1.9192 28.4936 0.1678 0.7187 0.6747
36.6795 9.5824 -4.3322 0.0989 0.3953 -0.9132
-8.3844 -3.0222 -27.1789 -0.2250 -0.9491 -0.2202
-33.1989 -8.2448 15.4888 -0.0102 -0.0026 0.9999
-41.3752 -2.0079 14.3124 -0.4169 0.0948 0.9040
-34.8919 10.3042 4.8270 -0.9381 0.2222 0.2658
2.2052 15.2370 -9.8966 -0.7175 0.1743 -0.6744
18.6264 13.0262 -13.7613 -0.4050 0.1010 -0.9087
42.6594 -2.1030 -12.2373 0.6338 -0.1472 -0.7593
34.2943 -10.5769 -4.4732 0.9440 -0.2237 -0.2426
-23.0662 -12.9057 -8.0641 0.1475 -0.7726 0.6176
10.6997 -5.2968 -27.0601 0.1643 -0.8891 -0.4273
-12.8980 -14.4417 11.1546 0.5315 -0.1830 0.8270
25.5771 -13.3679 -3.4197 0.9432 -0.3322 -0.0090
30.9023 0.6653 18.9635 0.5993 0.7824 -0.1696
-15.4813 3.0243 -25.4290 -0.5822 -0.7638 -0.2787
-4.7705 -6.3307 26.6184 0.4306 0.5689 0.7007
7.3292 13.6429 14.3848 -0.3643 0.8792 -0.3070
-19.8533 5.5610 25.2839 -0.3295 0.7847 0.5250
-4.5362 -1.9671 -28.0875 -0.2207 -0.9196 -0.3249
-29.4559 -8.3099 -14.2672 -0.2030 -0.8612 0.4660

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.792
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            38122
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.792
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.964
_diffrn_reflns_theta_min         1.997
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.792
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  40.00   0.50   27.75    --    4.68  80.00-152.00  110
  2  ω    -28.00  26.00   0.50   27.75    --    4.68 -80.00  84.00  108
  3  ω    -37.00  10.00   0.50   27.75    --    4.68   0.00-180.00   94
  4  ω    -39.00  11.00   0.50   27.75    --    4.68   0.00  90.00  100
  5  ω    -44.00  -2.00   0.50   27.75    --    4.68   0.00   0.00   84
  6  ω    -10.00  15.00   0.50   27.75    --    4.68 -99.00 -90.00   50
  7  ω      6.00  34.00   0.50   27.75    --    4.68 -99.00 -60.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0151322000
_diffrn_orient_matrix_UB_12      -0.0437700000
_diffrn_orient_matrix_UB_13      0.0084787000
_diffrn_orient_matrix_UB_21      0.0065079000
_diffrn_orient_matrix_UB_22      0.0297306000
_diffrn_orient_matrix_UB_23      0.0296086000
_diffrn_orient_matrix_UB_31      -0.0147235000
_diffrn_orient_matrix_UB_32      -0.0316351000
_diffrn_orient_matrix_UB_33      0.0161611000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6891
_reflns_number_total             10396
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-ac5-018 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-018 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.342
_refine_diff_density_min         -1.502
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     593
_refine_ls_number_reflns         10396
_refine_ls_number_restraints     132
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0588
_refine_ls_restrained_S_all      1.057
_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)+(0.0735P)²+38.4268P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1479
_refine_ls_wR_factor_ref         0.1696
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 F13, F14, F15, F16, F17, F18, F13A, F14A, F15A, F16A, F17A, F18A, C24, C24,
 C24, C24, C24, C24, C28, C28, C28, C28, C28, C28
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
F13 \\sim F14 \\sim F15 \\sim F16 \\sim F17 \\sim F18 \\sim F16A \\sim F17A
\\sim F18A: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
within 2A
4. Rigid body (RIGU) restrains
 F13, F14, F15, F16, F17, F18, F13A, F14A, F15A, F16A, F17A, F18A, C24, C24,
 C24, C24, C24, C24, C28, C28, C28, C28, C28, C28
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(F1A)=Sof(F2A)=Sof(F3A)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(1)
 Sof(F16A)=Sof(F17A)=Sof(F18A)=1-FVAR(2)
 Sof(F16)=Sof(F17)=Sof(F18)=FVAR(2)
 Sof(F13A)=Sof(F14A)=Sof(F15A)=1-FVAR(3)
 Sof(F13)=Sof(F14)=Sof(F15)=FVAR(3)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C18(H18), C23(H23), C26(H26)
6.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.5000 0.25164(3) 0.2500 0.03103(10) Uani 1 2 d S T P . .
Mn1 Mn 0.7500 0.2500 0.5000 0.02505(17) Uani 1 2 d S . P . .
F4 F 0.53532(15) 0.0255(6) 0.0513(3) 0.126(2) Uani 1 1 d . . . . .
F5 F 0.5766(2) 0.1684(6) 0.0600(3) 0.130(2) Uani 1 1 d . . . . .
F6 F 0.59961(15) -0.0002(5) 0.0834(3) 0.115(2) Uani 1 1 d . . . . .
F10 F 0.43458(13) 0.5534(3) 0.37591(17) 0.0712(11) Uani 1 1 d . . . . .
F11 F 0.40415(10) 0.5922(4) 0.28103(19) 0.0746(12) Uani 1 1 d . . . . .
F12 F 0.45071(13) 0.7052(3) 0.3261(2) 0.0760(12) Uani 1 1 d . . . . .
F1 F 0.6416(9) 0.311(2) 0.1646(11) 0.075(6) Uani 0.57(6) 1 d . . P A 1
F2 F 0.6694(6) 0.1413(13) 0.1638(8) 0.072(4) Uani 0.57(6) 1 d . . P A 1
F3 F 0.7048(5) 0.279(2) 0.1964(9) 0.071(5) Uani 0.57(6) 1 d . . P A 1
F7 F 0.53633(14) -0.1519(4) 0.3243(3) 0.1026(18) Uani 1 1 d . . . B 1
F8 F 0.59730(16) -0.1635(4) 0.2946(3) 0.115(2) Uani 1 1 d . . . C 1
F9 F 0.58560(14) -0.0515(3) 0.3743(3) 0.0932(15) Uani 1 1 d . . . D 1
F13 F 0.82984(15) 0.0993(4) 0.3397(3) 0.0538(12) Uani 0.801(10) 1 d . U P E 1
F14 F 0.82889(15) 0.2505(5) 0.2806(2) 0.0565(14) Uani 0.801(10) 1 d . U P E 1
F15 F 0.8650(3) 0.2508(8) 0.3744(4) 0.0488(16) Uani 0.801(10) 1 d . U P E 1
F16 F 0.67322(19) 0.4967(7) 0.3376(4) 0.0629(17) Uani 0.798(15) 1 d . U P F 1
F17 F 0.7279(2) 0.5349(6) 0.2870(3) 0.0589(14) Uani 0.798(15) 1 d . U P F 1
F18 F 0.7228(3) 0.5999(4) 0.3839(3) 0.0614(16) Uani 0.798(15) 1 d . U P F 1
F1A F 0.6967(14) 0.322(5) 0.2020(14) 0.098(11) Uani 0.43(6) 1 d . . P A 2
F2A F 0.6356(9) 0.266(4) 0.1618(14) 0.069(7) Uani 0.43(6) 1 d . . P A 2
F3A F 0.6813(16) 0.145(3) 0.1731(15) 0.131(12) Uani 0.43(6) 1 d . . P A 2
F13A F 0.8218(6) 0.143(2) 0.3112(10) 0.051(3) Uani 0.199(10) 1 d . U P E 2
F14A F 0.8398(5) 0.319(2) 0.2978(9) 0.052(4) Uani 0.199(10) 1 d . U P E 2
F15A F 0.8641(13) 0.227(3) 0.3851(17) 0.040(4) Uani 0.199(10) 1 d . U P E 2
F16A F 0.7010(9) 0.5908(18) 0.3937(10) 0.057(4) Uani 0.202(15) 1 d . U P F 2
F17A F 0.6756(8) 0.483(2) 0.3140(12) 0.045(3) Uani 0.202(15) 1 d . U P F 2
F18A F 0.7302(8) 0.574(2) 0.3069(13) 0.057(4) Uani 0.202(15) 1 d . U P F 2
O1 O 0.54996(9) 0.3265(3) 0.33256(16) 0.0371(7) Uani 1 1 d . . . . .
O2 O 0.70978(8) 0.1073(3) 0.47709(14) 0.0295(6) Uani 1 1 d . . . . .
O3 O 0.53795(11) 0.1807(3) 0.1671(2) 0.0503(9) Uani 1 1 d . . . . .
O4 O 0.53905(11) 0.0916(3) 0.2934(2) 0.0530(10) Uani 1 1 d . . . . .
O5 O 0.46751(8) 0.4154(3) 0.29176(14) 0.0303(6) Uani 1 1 d . . . . .
O6 O 0.71945(9) 0.3630(3) 0.42633(15) 0.0320(6) Uani 1 1 d . . . . .
O7 O 0.78722(9) 0.2054(3) 0.42608(15) 0.0330(6) Uani 1 1 d . . . . .
N1 N 0.57983(11) 0.3001(3) 0.37704(17) 0.0307(7) Uani 1 1 d . . . . .
N2 N 0.70404(11) 0.0634(3) 0.41821(17) 0.0303(7) Uani 1 1 d . . . . .
C1 C 0.61548(12) 0.2484(4) 0.3554(2) 0.0287(8) Uani 1 1 d . . . . .
C2 C 0.62278(13) 0.2651(4) 0.2901(2) 0.0308(9) Uani 1 1 d . . . . .
H2 H 0.6042 0.3105 0.2615 0.037 Uiso 1 1 calc R U . . .
C3 C 0.65743(14) 0.2143(4) 0.2679(2) 0.0322(9) Uani 1 1 d . . . . .
C4 C 0.68466(13) 0.1459(4) 0.3084(2) 0.0314(9) Uani 1 1 d . . . . .
H4 H 0.7084 0.1120 0.2924 0.038 Uiso 1 1 calc R U . . .
C5 C 0.67649(12) 0.1279(4) 0.3728(2) 0.0273(8) Uani 1 1 d . . . . .
C6 C 0.64222(12) 0.1795(4) 0.3970(2) 0.0282(8) Uani 1 1 d . . . . .
H6 H 0.6371 0.1679 0.4413 0.034 Uiso 1 1 calc R U . . .
C7 C 0.66762(16) 0.2378(5) 0.1989(2) 0.0433(11) Uani 1 1 d . . . . .
C8 C 0.57478(14) 0.3378(5) 0.4469(2) 0.0407(11) Uani 1 1 d . . . . .
C9 C 0.53965(18) 0.4275(6) 0.4426(3) 0.0600(17) Uani 1 1 d . . . . .
H9A H 0.5463 0.4917 0.4141 0.090 Uiso 1 1 calc R U . . .
H9B H 0.5366 0.4576 0.4865 0.090 Uiso 1 1 calc R U . . .
H9C H 0.5135 0.3908 0.4244 0.090 Uiso 1 1 calc R U . . .
C10 C 0.56184(18) 0.2313(6) 0.4847(3) 0.0546(15) Uani 1 1 d . . . . .
H10A H 0.5362 0.1983 0.4621 0.082 Uiso 1 1 calc R U . . .
H10B H 0.5570 0.2545 0.5291 0.082 Uiso 1 1 calc R U . . .
H10C H 0.5841 0.1730 0.4869 0.082 Uiso 1 1 calc R U . . .
C11 C 0.61490(15) 0.3935(5) 0.4775(3) 0.0447(12) Uani 1 1 d . . . . .
H11A H 0.6366 0.3339 0.4851 0.067 Uiso 1 1 calc R U . . .
H11B H 0.6102 0.4295 0.5193 0.067 Uiso 1 1 calc R U . . .
H11C H 0.6238 0.4530 0.4478 0.067 Uiso 1 1 calc R U . . .
C12 C 0.71520(16) -0.0643(4) 0.4138(2) 0.0373(10) Uani 1 1 d . . . . .
C13 C 0.70688(18) -0.1062(5) 0.3432(3) 0.0473(12) Uani 1 1 d . . . . .
H13A H 0.6776 -0.0923 0.3271 0.071 Uiso 1 1 calc R U . . .
H13B H 0.7129 -0.1895 0.3412 0.071 Uiso 1 1 calc R U . . .
H13C H 0.7248 -0.0636 0.3158 0.071 Uiso 1 1 calc R U . . .
C14 C 0.6875(2) -0.1288(5) 0.4573(3) 0.0542(14) Uani 1 1 d . . . . .
H14A H 0.6939 -0.1029 0.5028 0.081 Uiso 1 1 calc R U . . .
H14B H 0.6926 -0.2125 0.4546 0.081 Uiso 1 1 calc R U . . .
H14C H 0.6582 -0.1125 0.4425 0.081 Uiso 1 1 calc R U . . .
C15 C 0.76121(16) -0.0764(5) 0.4383(3) 0.0458(12) Uani 1 1 d . . . . .
H15A H 0.7778 -0.0298 0.4107 0.069 Uiso 1 1 calc R U . . .
H15B H 0.7694 -0.1582 0.4363 0.069 Uiso 1 1 calc R U . . .
H15C H 0.7660 -0.0491 0.4837 0.069 Uiso 1 1 calc R U . . .
C16 C 0.5677(3) 0.0695(8) 0.0882(4) 0.083(3) Uani 1 1 d . . . . .
C17 C 0.55710(18) 0.0885(6) 0.1582(4) 0.0627(18) Uani 1 1 d . . . . .
C18 C 0.56854(18) 0.0023(6) 0.2041(4) 0.0661(19) Uani 1 1 d . . . . .
H18 H 0.5838 -0.0632 0.1916 0.079 Uiso 1 1 calc R U . . .
C19 C 0.55811(16) 0.0101(5) 0.2675(4) 0.0574(16) Uani 1 1 d . . . . .
C20 C 0.5697(2) -0.0905(5) 0.3166(5) 0.079(2) Uani 1 1 d . . . . .
C21 C 0.44017(15) 0.5943(5) 0.3174(3) 0.0428(11) Uani 1 1 d . . . . .
C22 C 0.47198(13) 0.5221(4) 0.2850(2) 0.0303(9) Uani 1 1 d . . . . .
C23 C 0.5000 0.5815(6) 0.2500 0.0358(13) Uani 1 2 d S T P . .
H23 H 0.5000 0.6641 0.2500 0.043 Uiso 1 2 calc R U P . .
C24 C 0.71404(16) 0.5077(4) 0.3460(3) 0.0430(9) Uani 1 1 d . U . . .
C25 C 0.73569(13) 0.4002(4) 0.3775(2) 0.0320(9) Uani 1 1 d . . . . .
C26 C 0.77009(14) 0.3579(5) 0.3498(2) 0.0401(11) Uani 1 1 d . . . . .
H26 H 0.7784 0.3946 0.3118 0.048 Uiso 1 1 calc R U . . .
C27 C 0.79256(13) 0.2629(4) 0.3764(2) 0.0344(9) Uani 1 1 d . . . . .
C28 C 0.82960(15) 0.2188(5) 0.3422(2) 0.0415(9) Uani 1 1 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
Gd1 O1 2.371(3) 2_655 ?
Gd1 O1 2.371(3) . ?
Gd1 O3 2.348(3) 2_655 ?
Gd1 O3 2.348(3) . ?
Gd1 O4 2.351(4) 2_655 ?
Gd1 O4 2.352(4) . ?
Gd1 O5 2.362(3) . ?
Gd1 O5 2.362(3) 2_655 ?
Mn1 O2 2.115(3) . ?
Mn1 O2 2.115(3) 7_656 ?
Mn1 O6 2.151(3) 7_656 ?
Mn1 O6 2.151(3) . ?
Mn1 O7 2.098(3) . ?
Mn1 O7 2.098(3) 7_656 ?
F4 C16 1.323(9) . ?
F5 C16 1.322(11) . ?
F6 C16 1.318(9) . ?
F10 C21 1.320(6) . ?
F11 C21 1.313(6) . ?
F12 C21 1.327(7) . ?
F1 C7 1.332(19) . ?
F2 C7 1.327(15) . ?
F3 C7 1.295(18) . ?
F7 C20 1.313(8) . ?
F8 C20 1.338(9) . ?
F9 C20 1.318(9) . ?
F13 C28 1.376(7) . ?
F14 C28 1.314(6) . ?
F15 C28 1.310(9) . ?
F16 C24 1.317(8) . ?
F17 C24 1.372(7) . ?
F18 C24 1.328(7) . ?
F1A C7 1.34(3) . ?
F2A C7 1.26(3) . ?
F3A C7 1.29(2) . ?
F13A C28 1.093(19) . ?
F14A C28 1.526(19) . ?
F15A C28 1.35(3) . ?
F16A C24 1.46(2) . ?
F17A C24 1.37(2) . ?
F18A C24 1.26(2) . ?
O1 N1 1.290(5) . ?
O2 N2 1.304(4) . ?
O3 C17 1.251(7) . ?
O4 C19 1.269(7) . ?
O5 C22 1.247(5) . ?
O6 C25 1.254(5) . ?
O7 C27 1.243(5) . ?
N1 C1 1.410(5) . ?
N1 C8 1.523(6) . ?
N2 C5 1.424(5) . ?
N2 C12 1.518(6) . ?
C1 C2 1.398(6) . ?
C1 C6 1.394(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.382(6) . ?
C3 C4 1.387(6) . ?
C3 C7 1.514(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.391(6) . ?
C5 C6 1.393(5) . ?
C6 H6 0.9500 . ?
C8 C9 1.529(7) . ?
C8 C10 1.531(8) . ?
C8 C11 1.519(7) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.524(7) . ?
C12 C14 1.523(7) . ?
C12 C15 1.522(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.528(10) . ?
C17 C18 1.390(10) . ?
C18 H18 0.9500 . ?
C18 C19 1.382(10) . ?
C19 C20 1.552(10) . ?
C21 C22 1.529(6) . ?
C22 C23 1.393(5) . ?
C23 C22 1.393(5) 2_655 ?
C23 H23 0.9500 . ?
C24 C25 1.529(6) . ?
C25 C26 1.390(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.390(7) . ?
C27 C28 1.536(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Gd1 O1 137.41(16) 2_655 . ?
O3 Gd1 O1 88.66(13) 2_655 . ?
O3 Gd1 O1 106.01(12) . . ?
O3 Gd1 O1 88.66(13) . 2_655 ?
O3 Gd1 O1 106.02(12) 2_655 2_655 ?
O3 Gd1 O3 139.3(2) 2_655 . ?
O3 Gd1 O4 72.62(15) 2_655 2_655 ?
O3 Gd1 O4 75.77(14) 2_655 . ?
O3 Gd1 O4 72.62(15) . . ?
O3 Gd1 O4 75.77(14) . 2_655 ?
O3 Gd1 O5 74.17(12) 2_655 . ?
O3 Gd1 O5 74.17(12) . 2_655 ?
O3 Gd1 O5 145.83(12) . . ?
O3 Gd1 O5 145.83(12) 2_655 2_655 ?
O4 Gd1 O1 148.24(13) . 2_655 ?
O4 Gd1 O1 73.65(12) 2_655 2_655 ?
O4 Gd1 O1 148.24(13) 2_655 . ?
O4 Gd1 O1 73.65(12) . . ?
O4 Gd1 O4 76.92(19) 2_655 . ?
O4 Gd1 O5 121.38(12) 2_655 . ?
O4 Gd1 O5 121.38(12) . 2_655 ?
O4 Gd1 O5 136.75(13) . . ?
O4 Gd1 O5 136.75(13) 2_655 2_655 ?
O5 Gd1 O1 75.27(11) . . ?
O5 Gd1 O1 75.26(10) 2_655 2_655 ?
O5 Gd1 O1 71.04(11) 2_655 . ?
O5 Gd1 O1 71.03(11) . 2_655 ?
O5 Gd1 O5 74.20(13) 2_655 . ?
O2 Mn1 O2 180.0 . 7_656 ?
O2 Mn1 O6 95.13(12) . . ?
O2 Mn1 O6 95.13(12) 7_656 7_656 ?
O2 Mn1 O6 84.87(12) . 7_656 ?
O2 Mn1 O6 84.87(12) 7_656 . ?
O6 Mn1 O6 180.0 7_656 . ?
O7 Mn1 O2 92.03(12) . . ?
O7 Mn1 O2 87.97(12) 7_656 . ?
O7 Mn1 O2 87.97(12) . 7_656 ?
O7 Mn1 O2 92.03(12) 7_656 7_656 ?
O7 Mn1 O6 83.97(12) 7_656 7_656 ?
O7 Mn1 O6 96.03(12) . 7_656 ?
O7 Mn1 O6 96.03(12) 7_656 . ?
O7 Mn1 O6 83.97(12) . . ?
O7 Mn1 O7 180.00(17) 7_656 . ?
N1 O1 Gd1 144.9(3) . . ?
N2 O2 Mn1 121.9(2) . . ?
C17 O3 Gd1 134.9(5) . . ?
C19 O4 Gd1 133.2(4) . . ?
C22 O5 Gd1 133.2(3) . . ?
C25 O6 Mn1 124.6(3) . . ?
C27 O7 Mn1 127.1(3) . . ?
O1 N1 C1 116.7(3) . . ?
O1 N1 C8 116.8(3) . . ?
C1 N1 C8 126.2(3) . . ?
O2 N2 C5 114.8(3) . . ?
O2 N2 C12 114.7(3) . . ?
C5 N2 C12 126.9(4) . . ?
C2 C1 N1 118.2(4) . . ?
C6 C1 N1 121.3(4) . . ?
C6 C1 C2 120.5(4) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.0(4) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 C4 121.7(4) . . ?
C2 C3 C7 119.9(4) . . ?
C4 C3 C7 118.3(4) . . ?
C3 C4 H4 120.7 . . ?
C3 C4 C5 118.7(4) . . ?
C5 C4 H4 120.7 . . ?
C4 C5 N2 121.9(4) . . ?
C4 C5 C6 120.9(4) . . ?
C6 C5 N2 117.0(4) . . ?
C1 C6 H6 120.4 . . ?
C5 C6 C1 119.2(4) . . ?
C5 C6 H6 120.4 . . ?
F1 C7 C3 114.7(10) . . ?
F2 C7 F1 107.5(13) . . ?
F2 C7 C3 112.6(8) . . ?
F3 C7 F1 106.7(14) . . ?
F3 C7 F2 100.8(11) . . ?
F3 C7 C3 113.4(9) . . ?
F1A C7 C3 107.7(13) . . ?
F2A C7 F1A 111.5(17) . . ?
F2A C7 F3A 105.2(19) . . ?
F2A C7 C3 111.4(14) . . ?
F3A C7 F1A 110.1(18) . . ?
F3A C7 C3 110.9(12) . . ?
N1 C8 C9 107.0(4) . . ?
N1 C8 C10 108.1(4) . . ?
C9 C8 C10 109.1(4) . . ?
C11 C8 N1 109.6(4) . . ?
C11 C8 C9 109.5(5) . . ?
C11 C8 C10 113.3(4) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C13 110.1(4) . . ?
N2 C12 C14 106.2(4) . . ?
N2 C12 C15 107.4(4) . . ?
C14 C12 C13 110.4(5) . . ?
C15 C12 C13 110.5(4) . . ?
C15 C12 C14 112.1(4) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
F4 C16 C17 110.5(7) . . ?
F5 C16 F4 106.0(9) . . ?
F5 C16 C17 111.7(6) . . ?
F6 C16 F4 107.5(6) . . ?
F6 C16 F5 106.3(7) . . ?
F6 C16 C17 114.4(8) . . ?
O3 C17 C16 115.0(7) . . ?
O3 C17 C18 127.3(6) . . ?
C18 C17 C16 117.7(6) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.2(5) . . ?
C19 C18 H18 119.4 . . ?
O4 C19 C18 128.3(6) . . ?
O4 C19 C20 111.9(7) . . ?
C18 C19 C20 119.7(6) . . ?
F7 C20 F8 106.7(6) . . ?
F7 C20 F9 108.6(8) . . ?
F7 C20 C19 109.6(5) . . ?
F8 C20 C19 111.9(8) . . ?
F9 C20 F8 107.9(6) . . ?
F9 C20 C19 111.9(5) . . ?
F10 C21 F12 106.3(5) . . ?
F10 C21 C22 111.5(4) . . ?
F11 C21 F10 108.1(4) . . ?
F11 C21 F12 107.0(5) . . ?
F11 C21 C22 109.7(4) . . ?
F12 C21 C22 113.9(4) . . ?
O5 C22 C21 113.3(4) . . ?
O5 C22 C23 129.1(4) . . ?
C23 C22 C21 117.5(4) . . ?
C22 C23 C22 121.2(6) . 2_655 ?
C22 C23 H23 119.4 2_655 . ?
C22 C23 H23 119.4 . . ?
F16 C24 F17 108.9(5) . . ?
F16 C24 F18 107.5(5) . . ?
F16 C24 C25 112.5(5) . . ?
F17 C24 C25 112.4(5) . . ?
F18 C24 F17 105.4(5) . . ?
F18 C24 C25 109.8(4) . . ?
F16A C24 C25 113.4(9) . . ?
F17A C24 F16A 98.4(14) . . ?
F17A C24 C25 112.5(13) . . ?
F18A C24 F16A 101.6(14) . . ?
F18A C24 F17A 103.7(16) . . ?
F18A C24 C25 123.8(13) . . ?
O6 C25 C24 113.7(4) . . ?
O6 C25 C26 129.0(4) . . ?
C26 C25 C24 117.3(4) . . ?
C25 C26 H26 119.3 . . ?
C25 C26 C27 121.3(4) . . ?
C27 C26 H26 119.3 . . ?
O7 C27 C26 128.9(4) . . ?
O7 C27 C28 112.5(4) . . ?
C26 C27 C28 118.7(4) . . ?
F13 C28 C27 110.8(4) . . ?
F14 C28 F13 103.9(5) . . ?
F14 C28 C27 114.4(4) . . ?
F15 C28 F13 107.0(6) . . ?
F15 C28 F14 109.3(6) . . ?
F15 C28 C27 110.9(7) . . ?
F13A C28 F14A 107.6(14) . . ?
F13A C28 F15A 124(2) . . ?
F13A C28 C27 112.9(10) . . ?
F14A C28 C27 104.6(8) . . ?
F15A C28 F14A 97.0(15) . . ?
F15A C28 C27 108(2) . . ?

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
Gd1 O1 N1 C1 63.3(6) . . . . ?
Gd1 O1 N1 C8 -122.2(5) . . . . ?
Gd1 O3 C17 C16 164.8(4) . . . . ?
Gd1 O3 C17 C18 -13.4(9) . . . . ?
Gd1 O4 C19 C18 13.8(8) . . . . ?
Gd1 O4 C19 C20 -165.7(4) . . . . ?
Gd1 O5 C22 C21 174.5(3) . . . . ?
Gd1 O5 C22 C23 -2.1(7) . . . . ?
Mn1 O2 N2 C5 -78.3(4) . . . . ?
Mn1 O2 N2 C12 121.2(3) . . . . ?
Mn1 O6 C25 C24 -160.8(3) . . . . ?
Mn1 O6 C25 C26 18.5(7) . . . . ?
Mn1 O7 C27 C26 -13.8(7) . . . . ?
Mn1 O7 C27 C28 166.0(3) . . . . ?
F4 C16 C17 O3 -82.4(9) . . . . ?
F4 C16 C17 C18 96.0(8) . . . . ?
F5 C16 C17 O3 35.3(9) . . . . ?
F5 C16 C17 C18 -146.3(7) . . . . ?
F6 C16 C17 O3 156.2(7) . . . . ?
F6 C16 C17 C18 -25.4(10) . . . . ?
F10 C21 C22 O5 42.7(6) . . . . ?
F10 C21 C22 C23 -140.2(4) . . . . ?
F11 C21 C22 O5 -77.0(5) . . . . ?
F11 C21 C22 C23 100.0(5) . . . . ?
F12 C21 C22 O5 163.0(5) . . . . ?
F12 C21 C22 C23 -19.9(6) . . . . ?
F16 C24 C25 O6 -46.6(7) . . . . ?
F16 C24 C25 C26 134.0(6) . . . . ?
F17 C24 C25 O6 -169.9(5) . . . . ?
F17 C24 C25 C26 10.6(7) . . . . ?
F18 C24 C25 O6 73.1(6) . . . . ?
F18 C24 C25 C26 -106.3(6) . . . . ?
F16A C24 C25 O6 39.8(14) . . . . ?
F16A C24 C25 C26 -139.6(13) . . . . ?
F17A C24 C25 O6 -70.8(13) . . . . ?
F17A C24 C25 C26 109.8(13) . . . . ?
F18A C24 C25 O6 163.3(16) . . . . ?
F18A C24 C25 C26 -16.1(17) . . . . ?
O1 N1 C1 C2 21.7(6) . . . . ?
O1 N1 C1 C6 -156.4(4) . . . . ?
O1 N1 C8 C9 -15.1(6) . . . . ?
O1 N1 C8 C10 102.4(5) . . . . ?
O1 N1 C8 C11 -133.7(4) . . . . ?
O2 N2 C5 C4 138.7(4) . . . . ?
O2 N2 C5 C6 -37.0(5) . . . . ?
O2 N2 C12 C13 179.5(4) . . . . ?
O2 N2 C12 C14 59.9(5) . . . . ?
O2 N2 C12 C15 -60.2(5) . . . . ?
O3 C17 C18 C19 1.7(10) . . . . ?
O4 C19 C20 F7 75.5(7) . . . . ?
O4 C19 C20 F8 -166.4(5) . . . . ?
O4 C19 C20 F9 -45.1(8) . . . . ?
O5 C22 C23 C22 1.1(4) . . . 2_655 ?
O6 C25 C26 C27 -1.4(8) . . . . ?
O7 C27 C28 F13 42.7(6) . . . . ?
O7 C27 C28 F14 159.8(5) . . . . ?
O7 C27 C28 F15 -76.0(6) . . . . ?
O7 C27 C28 F13A 80.7(15) . . . . ?
O7 C27 C28 F14A -162.6(9) . . . . ?
O7 C27 C28 F15A -60.0(16) . . . . ?
N1 C1 C2 C3 -179.6(4) . . . . ?
N1 C1 C6 C5 178.4(4) . . . . ?
N2 C5 C6 C1 176.8(4) . . . . ?
C1 N1 C8 C9 158.9(5) . . . . ?
C1 N1 C8 C10 -83.6(5) . . . . ?
C1 N1 C8 C11 40.3(6) . . . . ?
C1 C2 C3 C4 1.1(7) . . . . ?
C1 C2 C3 C7 -175.8(4) . . . . ?
C2 C1 C6 C5 0.3(6) . . . . ?
C2 C3 C4 C5 0.3(7) . . . . ?
C2 C3 C7 F1 1.5(18) . . . . ?
C2 C3 C7 F2 -122.0(11) . . . . ?
C2 C3 C7 F3 124.3(13) . . . . ?
C2 C3 C7 F1A 98(3) . . . . ?
C2 C3 C7 F2A -25(2) . . . . ?
C2 C3 C7 F3A -141(3) . . . . ?
C3 C4 C5 N2 -176.9(4) . . . . ?
C3 C4 C5 C6 -1.4(6) . . . . ?
C4 C3 C7 F1 -175.6(17) . . . . ?
C4 C3 C7 F2 61.0(12) . . . . ?
C4 C3 C7 F3 -52.7(14) . . . . ?
C4 C3 C7 F1A -79(3) . . . . ?
C4 C3 C7 F2A 158(2) . . . . ?
C4 C3 C7 F3A 42(3) . . . . ?
C4 C5 C6 C1 1.1(6) . . . . ?
C5 N2 C12 C13 21.8(6) . . . . ?
C5 N2 C12 C14 -97.8(5) . . . . ?
C5 N2 C12 C15 142.1(4) . . . . ?
C6 C1 C2 C3 -1.4(6) . . . . ?
C7 C3 C4 C5 177.3(4) . . . . ?
C8 N1 C1 C2 -152.3(4) . . . . ?
C8 N1 C1 C6 29.6(7) . . . . ?
C12 N2 C5 C4 -63.7(6) . . . . ?
C12 N2 C5 C6 120.7(5) . . . . ?
C16 C17 C18 C19 -176.5(6) . . . . ?
C17 C18 C19 O4 -2.1(10) . . . . ?
C17 C18 C19 C20 177.3(5) . . . . ?
C18 C19 C20 F7 -104.1(8) . . . . ?
C18 C19 C20 F8 14.1(8) . . . . ?
C18 C19 C20 F9 135.3(7) . . . . ?
C21 C22 C23 C22 -175.4(4) . . . 2_655 ?
C24 C25 C26 C27 177.9(5) . . . . ?
C25 C26 C27 O7 -1.7(8) . . . . ?
C25 C26 C27 C28 178.5(5) . . . . ?
C26 C27 C28 F13 -137.5(5) . . . . ?
C26 C27 C28 F14 -20.4(7) . . . . ?
C26 C27 C28 F15 103.8(6) . . . . ?
C26 C27 C28 F13A -99.5(15) . . . . ?
C26 C27 C28 F14A 17.2(10) . . . . ?
C26 C27 C28 F15A 119.8(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.524
_oxdiff_exptl_absorpt_empirical_full_min 0.592
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: heptane-dichloromethane'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_20250805_ymnmtfmpbn
_database_code_depnum_ccdc_archive 'CCDC 2513518'
loop_
_audit_author_name
_audit_author_address
'Takayuki Ishida'
;The University of ElectroCommunications
Japan
;
_audit_update_record             
;
2025-12-05 deposited with the CCDC.	2026-03-16 downloaded from the CCDC.
;
_audit_creation_date             2025-09-19
_audit_creation_method           
;
Olex2 1.5-ac5-018
(compiled 2021.09.08 svn.r13c46975 for Rigaku Oxford Diffraction, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        YMn5TFPBN
_chemical_formula_moiety         'C55 H47 F36 Mn N4 O14 Y'
_chemical_formula_sum            'C55 H47 F36 Mn N4 O14 Y'
_chemical_formula_weight         1815.81
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C55 H47 F36 Mn N4 O14 Y'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   32.3557(7)
_cell_length_b                   11.4326(3)
_cell_length_c                   20.3954(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.403(2)
_cell_angle_gamma                90
_cell_volume                     7497.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9659
_cell_measurement_temperature    99.9(2)
_cell_measurement_theta_max      30.3280
_cell_measurement_theta_min      2.2500
_shelx_estimated_absorpt_T_max   0.918
_shelx_estimated_absorpt_T_min   0.820
_exptl_absorpt_coefficient_mu    1.087
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.105a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3620
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
24 1 22 0.0477
-17 1 28 0.0300
-25 1 26 0.0302
28 -1 -25 0.0317
33 3 17 0.0447
30 -6 16 0.0647
-3 -16 -1 0.0357
-2 16 -2 0.0222
1 -1 -1 0.0207
-1 1 1 0.0207
-2 0 -1 0.1598
27 3 -25 0.0186
-27 -12 9 0.0569
11 14 -11 0.0167

_exptl_crystal_size_max          0.214
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.041
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
24.3238 1.4061 22.3284 0.0514 0.2367 0.9702
-17.3911 0.8727 27.5911 0.2142 0.9069 0.3629
-25.2279 0.6419 25.5501 0.2273 0.9579 0.1754
27.7564 -0.5550 -24.6024 -0.2299 -0.9672 -0.1078
32.8310 2.6052 16.9788 0.0706 -0.0218 0.9973
30.2151 -6.2364 16.1890 -0.4552 0.1040 0.8843
-3.4187 -16.0705 -0.7378 -0.9592 0.2294 -0.1651
-1.7640 16.0682 -1.9692 0.9727 -0.2318 0.0093
1.0011 -0.9991 -0.9996 -0.0678 -0.0253 -0.0119
-1.0011 0.9991 0.9996 0.0678 0.0253 0.0119
-1.9989 -0.0012 -0.9979 0.0053 0.0002 -0.0590
26.6217 2.7547 -24.5572 -0.0248 -0.9938 -0.1086
-26.9260 -12.4730 8.5305 -0.6119 0.7166 -0.3347
10.6210 14.4862 -11.4028 0.7943 -0.6074 -0.0090

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.807
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            30561
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.807
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.971
_diffrn_reflns_theta_min         2.108
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.807
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00  32.00   0.50   57.04    --    4.52 -99.00-180.00   98
  2  ω      7.00  74.00   0.50   57.04    --    4.52  57.00 150.00  134
  3  ω    -46.00 -19.00   0.50   57.04    --    4.52 -57.00-180.00   54
  4  ω      3.00  72.00   0.50   57.04    --    4.52  38.00 -90.00  138
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0042775000
_diffrn_orient_matrix_UB_12      0.0604537000
_diffrn_orient_matrix_UB_13      0.0031558000
_diffrn_orient_matrix_UB_21      -0.0127156000
_diffrn_orient_matrix_UB_22      -0.0127285000
_diffrn_orient_matrix_UB_23      0.0252554000
_diffrn_orient_matrix_UB_31      0.0175191000
_diffrn_orient_matrix_UB_32      0.0054461000
_diffrn_orient_matrix_UB_33      0.0240244000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6681
_reflns_number_total             10485
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 42.72a 64-bit (release 07-10-2022))'
_computing_data_reduction        'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac5-018 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-018 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.038
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         10485
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0475
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0535P)²+6.0367P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1207
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 F13, F14, F15, F16, F17, F18, F16A, F17A, F18A, C21, C21, C21, C21, C21, C21,
 C24, C24, C24, C24, C24, C24
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
F13 \\sim F14 \\sim F15 \\sim F16 \\sim F17 \\sim F18 \\sim F16A \\sim F17A
\\sim F18A: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
within 2A
4. Rigid body (RIGU) restrains
 F13, F14, F15, F16, F17, F18, F16A, F17A, F18A, C21, C21, C21, C21, C21, C21,
 C24, C24, C24, C24, C24, C24
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(F1A)=Sof(F2A)=Sof(F3A)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(1)
 Sof(F16A)=Sof(F17A)=Sof(F18A)=1-FVAR(2)
 Sof(F16)=Sof(F17)=Sof(F18)=FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C18(H18), C23(H23), C26(H26)
6.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.5000 0.25104(3) 0.2500 0.02533(8) Uani 1 2 d S T P . .
Mn1 Mn 0.7500 0.2500 0.5000 0.02144(10) Uani 1 2 d S . P . .
F4 F 0.53427(7) 0.0253(3) 0.05037(12) 0.1048(10) Uani 1 1 d . . . . .
F5 F 0.57417(10) 0.1719(3) 0.05859(13) 0.1106(10) Uani 1 1 d . . . . .
F6 F 0.59849(7) 0.0031(2) 0.08246(12) 0.0930(8) Uani 1 1 d . . . . .
F10 F 0.43387(6) 0.54964(17) 0.37553(8) 0.0587(5) Uani 1 1 d . . . . .
F11 F 0.40396(5) 0.59061(19) 0.27975(9) 0.0631(5) Uani 1 1 d . . . . .
F12 F 0.45048(6) 0.70373(16) 0.32629(11) 0.0638(5) Uani 1 1 d . . . . .
F1 F 0.6398(5) 0.3086(15) 0.1636(6) 0.065(3) Uani 0.67(4) 1 d . . P A 1
F2 F 0.6694(4) 0.1400(8) 0.1639(5) 0.066(2) Uani 0.67(4) 1 d . . P A 1
F3 F 0.7030(3) 0.2862(13) 0.1965(5) 0.066(2) Uani 0.67(4) 1 d . . P A 1
F7 F 0.53561(6) -0.15325(18) 0.32370(13) 0.0836(7) Uani 1 1 d . . . B 1
F8 F 0.59698(7) -0.16279(19) 0.29528(14) 0.0926(8) Uani 1 1 d . . . C 1
F9 F 0.58447(7) -0.05170(17) 0.37476(11) 0.0775(7) Uani 1 1 d . . . D 1
F13 F 0.82993(6) 0.09853(17) 0.33885(10) 0.0620(5) Uani 1 1 d . . . E 1
F14 F 0.83044(6) 0.2519(2) 0.28157(9) 0.0719(7) Uani 1 1 d . . . F 1
F15 F 0.86525(5) 0.24475(16) 0.37689(8) 0.0504(4) Uani 1 1 d . . . G 1
F16 F 0.67441(13) 0.4974(6) 0.3339(4) 0.0582(12) Uani 0.806(16) 1 d . U P H 1
F17 F 0.72908(16) 0.5362(5) 0.2854(2) 0.0517(10) Uani 0.806(16) 1 d . U P H 1
F18 F 0.7239(2) 0.6004(3) 0.38258(19) 0.0562(12) Uani 0.806(16) 1 d . U P H 1
F1A F 0.6948(11) 0.327(3) 0.2002(11) 0.089(7) Uani 0.33(4) 1 d . . P A 2
F2A F 0.6334(6) 0.264(3) 0.1586(8) 0.049(4) Uani 0.33(4) 1 d . . P A 2
F3A F 0.6815(10) 0.147(2) 0.1725(11) 0.095(7) Uani 0.33(4) 1 d . . P A 2
F16A F 0.7043(8) 0.5903(12) 0.3899(6) 0.051(3) Uani 0.194(16) 1 d . U P H 2
F17A F 0.6772(6) 0.482(2) 0.3132(10) 0.043(3) Uani 0.194(16) 1 d . U P H 2
F18A F 0.7329(6) 0.5670(19) 0.3025(10) 0.050(3) Uani 0.194(16) 1 d . U P H 2
O1 O 0.54883(5) 0.32542(15) 0.33222(8) 0.0300(4) Uani 1 1 d . . . . .
O2 O 0.70905(5) 0.10762(14) 0.47741(7) 0.0255(3) Uani 1 1 d . . . . .
O3 O 0.53667(5) 0.18205(16) 0.16695(9) 0.0396(4) Uani 1 1 d . . . . .
O4 O 0.53856(5) 0.09245(16) 0.29295(10) 0.0406(4) Uani 1 1 d . . . . .
O5 O 0.46769(4) 0.41235(14) 0.29101(7) 0.0251(3) Uani 1 1 d . . . . .
O6 O 0.72003(5) 0.36373(14) 0.42516(7) 0.0254(3) Uani 1 1 d . . . . .
O7 O 0.78733(5) 0.20299(15) 0.42640(7) 0.0277(3) Uani 1 1 d . . . . .
N1 N 0.57892(6) 0.30072(18) 0.37662(9) 0.0256(4) Uani 1 1 d . . . . .
N2 N 0.70333(6) 0.06355(17) 0.41819(9) 0.0253(4) Uani 1 1 d . . . . .
C1 C 0.61460(7) 0.2489(2) 0.35483(11) 0.0237(4) Uani 1 1 d . . . . .
C2 C 0.62185(7) 0.26589(19) 0.28900(11) 0.0253(5) Uani 1 1 d . . . . .
H2 H 0.6033 0.3115 0.2601 0.030 Uiso 1 1 calc R U . . .
C3 C 0.65641(7) 0.2151(2) 0.26713(11) 0.0273(5) Uani 1 1 d . . . . .
C4 C 0.68395(7) 0.1467(2) 0.30772(11) 0.0264(5) Uani 1 1 d . . . . .
H4 H 0.7078 0.1132 0.2917 0.032 Uiso 1 1 calc R U . . .
C5 C 0.67574(7) 0.12845(19) 0.37246(10) 0.0240(4) Uani 1 1 d . . . . .
C6 C 0.64155(7) 0.1802(2) 0.39652(11) 0.0243(5) Uani 1 1 d . . . . .
H6 H 0.6366 0.1687 0.4411 0.029 Uiso 1 1 calc R U . . .
C7 C 0.66661(8) 0.2380(3) 0.19792(12) 0.0367(6) Uani 1 1 d . . . . .
C8 C 0.57428(7) 0.3401(2) 0.44643(11) 0.0316(5) Uani 1 1 d . . . . .
C9 C 0.53920(9) 0.4302(3) 0.44184(14) 0.0524(8) Uani 1 1 d . . . . .
H9A H 0.5458 0.4946 0.4131 0.079 Uiso 1 1 calc R U . . .
H9B H 0.5362 0.4608 0.4860 0.079 Uiso 1 1 calc R U . . .
H9C H 0.5131 0.3931 0.4236 0.079 Uiso 1 1 calc R U . . .
C10 C 0.56159(9) 0.2334(3) 0.48498(14) 0.0454(7) Uani 1 1 d . . . . .
H10A H 0.5372 0.1963 0.4608 0.068 Uiso 1 1 calc R U . . .
H10B H 0.5548 0.2583 0.5285 0.068 Uiso 1 1 calc R U . . .
H10C H 0.5846 0.1774 0.4903 0.068 Uiso 1 1 calc R U . . .
C11 C 0.61465(8) 0.3974(2) 0.47661(13) 0.0374(6) Uani 1 1 d . . . . .
H11A H 0.6367 0.3383 0.4829 0.056 Uiso 1 1 calc R U . . .
H11B H 0.6104 0.4320 0.5193 0.056 Uiso 1 1 calc R U . . .
H11C H 0.6227 0.4587 0.4470 0.056 Uiso 1 1 calc R U . . .
C12 C 0.71430(8) -0.0644(2) 0.41360(12) 0.0309(5) Uani 1 1 d . . . . .
C13 C 0.70669(9) -0.1065(2) 0.34259(13) 0.0418(6) Uani 1 1 d . . . . .
H13A H 0.6779 -0.0895 0.3249 0.063 Uiso 1 1 calc R U . . .
H13B H 0.7116 -0.1910 0.3411 0.063 Uiso 1 1 calc R U . . .
H13C H 0.7257 -0.0662 0.3160 0.063 Uiso 1 1 calc R U . . .
C14 C 0.68601(10) -0.1290(2) 0.45676(15) 0.0455(7) Uani 1 1 d . . . . .
H14A H 0.6905 -0.0986 0.5019 0.068 Uiso 1 1 calc R U . . .
H14B H 0.6925 -0.2128 0.4569 0.068 Uiso 1 1 calc R U . . .
H14C H 0.6569 -0.1170 0.4391 0.068 Uiso 1 1 calc R U . . .
C15 C 0.76013(8) -0.0782(2) 0.43925(13) 0.0408(6) Uani 1 1 d . . . . .
H15A H 0.7771 -0.0335 0.4112 0.061 Uiso 1 1 calc R U . . .
H15B H 0.7678 -0.1611 0.4384 0.061 Uiso 1 1 calc R U . . .
H15C H 0.7649 -0.0490 0.4846 0.061 Uiso 1 1 calc R U . . .
C16 C 0.56589(11) 0.0727(4) 0.08679(19) 0.0653(10) Uani 1 1 d . . . . .
C17 C 0.55589(9) 0.0898(3) 0.15753(16) 0.0481(7) Uani 1 1 d . . . . .
C18 C 0.56753(9) 0.0029(3) 0.20359(18) 0.0533(8) Uani 1 1 d . . . . .
H18 H 0.5826 -0.0630 0.1908 0.064 Uiso 1 1 calc R U . . .
C19 C 0.55749(8) 0.0108(2) 0.26806(17) 0.0468(8) Uani 1 1 d . . . . .
C20 C 0.56905(10) -0.0904(3) 0.31547(19) 0.0602(10) Uani 1 1 d . . . . .
C21 C 0.44013(8) 0.5925(2) 0.31747(13) 0.0350(6) Uani 1 1 d . . . . .
C22 C 0.47187(7) 0.5199(2) 0.28447(11) 0.0251(5) Uani 1 1 d . . . . .
C23 C 0.5000 0.5799(3) 0.2500 0.0309(7) Uani 1 2 d S T P . .
H23 H 0.5000 0.6630 0.2500 0.037 Uiso 1 2 calc R U P . .
C24 C 0.71514(8) 0.5091(2) 0.34367(13) 0.0358(5) Uani 1 1 d . U . . .
C25 C 0.73637(7) 0.4003(2) 0.37625(11) 0.0277(5) Uani 1 1 d . . . . .
C26 C 0.77072(7) 0.3554(2) 0.34896(12) 0.0329(5) Uani 1 1 d . . . . .
H26 H 0.7791 0.3914 0.3106 0.040 Uiso 1 1 calc R U . . .
C27 C 0.79299(7) 0.2601(2) 0.37589(11) 0.0284(5) Uani 1 1 d . . . . .
C28 C 0.83001(8) 0.2152(3) 0.34186(12) 0.0360(6) Uani 1 1 d . . . . .


_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
Y1 O1 2.3324(15) 2_655 ?
Y1 O1 2.3324(15) . ?
Y1 O3 2.3123(17) 2_655 ?
Y1 O3 2.3123(17) . ?
Y1 O4 2.3167(17) 2_655 ?
Y1 O4 2.3167(17) . ?
Y1 O5 2.3213(16) 2_655 ?
Y1 O5 2.3213(16) . ?
Mn1 O2 2.1168(16) 7_656 ?
Mn1 O2 2.1169(16) . ?
Mn1 O6 2.1518(15) 7_656 ?
Mn1 O6 2.1518(15) . ?
Mn1 O7 2.0990(15) 7_656 ?
Mn1 O7 2.0989(15) . ?
F4 C16 1.313(4) . ?
F5 C16 1.313(5) . ?
F6 C16 1.331(4) . ?
F10 C21 1.318(3) . ?
F11 C21 1.327(3) . ?
F12 C21 1.322(3) . ?
F1 C7 1.327(10) . ?
F2 C7 1.326(9) . ?
F3 C7 1.304(11) . ?
F7 C20 1.325(4) . ?
F8 C20 1.324(4) . ?
F9 C20 1.331(4) . ?
F13 C28 1.335(3) . ?
F14 C28 1.301(3) . ?
F15 C28 1.320(3) . ?
F16 C24 1.317(5) . ?
F17 C24 1.352(4) . ?
F18 C24 1.323(4) . ?
F1A C7 1.37(2) . ?
F2A C7 1.301(18) . ?
F3A C7 1.28(2) . ?
F16A C24 1.396(14) . ?
F17A C24 1.349(17) . ?
F18A C24 1.259(17) . ?
O1 N1 1.285(2) . ?
O2 N2 1.303(2) . ?
O3 C17 1.250(3) . ?
O4 C19 1.255(3) . ?
O5 C22 1.246(3) . ?
O6 C25 1.252(3) . ?
O7 C27 1.250(3) . ?
N1 C1 1.413(3) . ?
N1 C8 1.517(3) . ?
N2 C5 1.425(3) . ?
N2 C12 1.510(3) . ?
C1 C2 1.402(3) . ?
C1 C6 1.391(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.378(3) . ?
C3 C4 1.388(3) . ?
C3 C7 1.508(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.391(3) . ?
C5 C6 1.391(3) . ?
C6 H6 0.9500 . ?
C8 C9 1.528(4) . ?
C8 C10 1.532(4) . ?
C8 C11 1.528(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.520(3) . ?
C12 C14 1.529(4) . ?
C12 C15 1.525(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.526(5) . ?
C17 C18 1.390(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.392(5) . ?
C19 C20 1.528(4) . ?
C21 C22 1.533(3) . ?
C22 C23 1.391(3) . ?
C23 C22 1.391(3) 2_655 ?
C23 H23 0.9500 . ?
C24 C25 1.536(3) . ?
C25 C26 1.395(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.386(4) . ?
C27 C28 1.538(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
O1 Y1 O1 137.24(8) 2_655 . ?
O3 Y1 O1 87.67(6) 2_655 . ?
O3 Y1 O1 106.82(6) . . ?
O3 Y1 O1 87.67(6) . 2_655 ?
O3 Y1 O1 106.82(6) 2_655 2_655 ?
O3 Y1 O3 140.11(10) 2_655 . ?
O3 Y1 O4 73.23(7) 2_655 2_655 ?
O3 Y1 O4 75.80(7) 2_655 . ?
O3 Y1 O4 73.23(7) . . ?
O3 Y1 O4 75.80(7) . 2_655 ?
O3 Y1 O5 145.42(6) 2_655 2_655 ?
O3 Y1 O5 145.42(6) . . ?
O3 Y1 O5 73.66(6) . 2_655 ?
O3 Y1 O5 73.66(6) 2_655 . ?
O4 Y1 O1 148.23(6) . 2_655 ?
O4 Y1 O1 73.77(6) 2_655 2_655 ?
O4 Y1 O1 73.77(6) . . ?
O4 Y1 O1 148.23(6) 2_655 . ?
O4 Y1 O4 77.00(9) 2_655 . ?
O4 Y1 O5 136.94(6) 2_655 2_655 ?
O4 Y1 O5 120.85(6) 2_655 . ?
O4 Y1 O5 136.94(6) . . ?
O4 Y1 O5 120.85(6) . 2_655 ?
O5 Y1 O1 70.93(6) 2_655 . ?
O5 Y1 O1 75.37(5) . . ?
O5 Y1 O1 75.37(5) 2_655 2_655 ?
O5 Y1 O1 70.93(6) . 2_655 ?
O5 Y1 O5 74.79(7) . 2_655 ?
O2 Mn1 O2 180.0 7_656 . ?
O2 Mn1 O6 84.91(6) . 7_656 ?
O2 Mn1 O6 84.91(6) 7_656 . ?
O2 Mn1 O6 95.09(6) 7_656 7_656 ?
O2 Mn1 O6 95.09(6) . . ?
O6 Mn1 O6 180.0 7_656 . ?
O7 Mn1 O2 87.50(6) 7_656 . ?
O7 Mn1 O2 87.50(6) . 7_656 ?
O7 Mn1 O2 92.50(6) . . ?
O7 Mn1 O2 92.50(6) 7_656 7_656 ?
O7 Mn1 O6 84.10(6) . . ?
O7 Mn1 O6 95.90(6) 7_656 . ?
O7 Mn1 O6 95.90(6) . 7_656 ?
O7 Mn1 O6 84.10(6) 7_656 7_656 ?
O7 Mn1 O7 180.00(8) . 7_656 ?
N1 O1 Y1 145.67(14) . . ?
N2 O2 Mn1 121.32(13) . . ?
C17 O3 Y1 134.8(2) . . ?
C19 O4 Y1 134.1(2) . . ?
C22 O5 Y1 133.39(14) . . ?
C25 O6 Mn1 124.76(14) . . ?
C27 O7 Mn1 127.21(16) . . ?
O1 N1 C1 116.88(18) . . ?
O1 N1 C8 116.73(17) . . ?
C1 N1 C8 126.14(18) . . ?
O2 N2 C5 114.78(17) . . ?
O2 N2 C12 114.96(17) . . ?
C5 N2 C12 126.71(18) . . ?
C2 C1 N1 118.2(2) . . ?
C6 C1 N1 121.5(2) . . ?
C6 C1 C2 120.2(2) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.7(2) . . ?
C3 C2 H2 120.7 . . ?
C2 C3 C4 122.3(2) . . ?
C2 C3 C7 120.0(2) . . ?
C4 C3 C7 117.6(2) . . ?
C3 C4 H4 120.9 . . ?
C3 C4 C5 118.2(2) . . ?
C5 C4 H4 120.9 . . ?
C4 C5 N2 121.78(19) . . ?
C4 C5 C6 121.0(2) . . ?
C6 C5 N2 117.09(19) . . ?
C1 C6 C5 119.6(2) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
F1 C7 C3 113.6(5) . . ?
F2 C7 F1 108.5(7) . . ?
F2 C7 C3 112.2(5) . . ?
F3 C7 F1 105.7(7) . . ?
F3 C7 F2 103.4(6) . . ?
F3 C7 C3 112.7(5) . . ?
F1A C7 C3 108.2(10) . . ?
F2A C7 F1A 110.7(12) . . ?
F2A C7 C3 111.4(9) . . ?
F3A C7 F1A 110.0(14) . . ?
F3A C7 F2A 105.0(12) . . ?
F3A C7 C3 111.6(10) . . ?
N1 C8 C9 107.06(19) . . ?
N1 C8 C10 107.8(2) . . ?
N1 C8 C11 109.63(18) . . ?
C9 C8 C10 109.2(2) . . ?
C9 C8 C11 109.4(2) . . ?
C11 C8 C10 113.6(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C13 110.60(19) . . ?
N2 C12 C14 105.8(2) . . ?
N2 C12 C15 107.8(2) . . ?
C13 C12 C14 110.6(2) . . ?
C13 C12 C15 110.0(2) . . ?
C15 C12 C14 112.0(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
F4 C16 F5 107.0(4) . . ?
F4 C16 F6 106.8(3) . . ?
F4 C16 C17 110.7(3) . . ?
F5 C16 F6 106.6(3) . . ?
F5 C16 C17 112.2(3) . . ?
F6 C16 C17 113.1(3) . . ?
O3 C17 C16 114.5(3) . . ?
O3 C17 C18 126.9(3) . . ?
C18 C17 C16 118.5(3) . . ?
C17 C18 H18 119.4 . . ?
C17 C18 C19 121.2(3) . . ?
C19 C18 H18 119.4 . . ?
O4 C19 C18 127.3(3) . . ?
O4 C19 C20 113.8(3) . . ?
C18 C19 C20 118.9(3) . . ?
F7 C20 F9 107.1(3) . . ?
F7 C20 C19 110.2(2) . . ?
F8 C20 F7 107.2(3) . . ?
F8 C20 F9 106.9(2) . . ?
F8 C20 C19 113.8(3) . . ?
F9 C20 C19 111.3(2) . . ?
F10 C21 F11 107.5(2) . . ?
F10 C21 F12 107.3(2) . . ?
F10 C21 C22 111.7(2) . . ?
F11 C21 C22 109.1(2) . . ?
F12 C21 F11 106.8(2) . . ?
F12 C21 C22 114.1(2) . . ?
O5 C22 C21 113.7(2) . . ?
O5 C22 C23 128.7(2) . . ?
C23 C22 C21 117.6(2) . . ?
C22 C23 C22 120.9(3) 2_655 . ?
C22 C23 H23 119.5 2_655 . ?
C22 C23 H23 119.5 . . ?
F16 C24 F17 108.4(3) . . ?
F16 C24 F18 108.3(3) . . ?
F16 C24 C25 112.0(3) . . ?
F17 C24 C25 112.9(3) . . ?
F18 C24 F17 106.0(3) . . ?
F18 C24 C25 108.9(2) . . ?
F16A C24 C25 112.3(6) . . ?
F17A C24 F16A 100.5(10) . . ?
F17A C24 C25 110.6(11) . . ?
F18A C24 F16A 105.6(10) . . ?
F18A C24 F17A 106.0(13) . . ?
F18A C24 C25 119.9(11) . . ?
O6 C25 C24 114.0(2) . . ?
O6 C25 C26 128.4(2) . . ?
C26 C25 C24 117.6(2) . . ?
C25 C26 H26 118.9 . . ?
C27 C26 C25 122.2(2) . . ?
C27 C26 H26 118.9 . . ?
O7 C27 C26 128.3(2) . . ?
O7 C27 C28 113.0(2) . . ?
C26 C27 C28 118.7(2) . . ?
F13 C28 C27 110.9(2) . . ?
F14 C28 F13 106.2(2) . . ?
F14 C28 F15 109.2(2) . . ?
F14 C28 C27 114.2(2) . . ?
F15 C28 F13 106.1(2) . . ?
F15 C28 C27 109.9(2) . . ?

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
Y1 O1 N1 C1 61.4(3) . . . . ?
Y1 O1 N1 C8 -124.0(2) . . . . ?
Y1 O3 C17 C16 165.2(2) . . . . ?
Y1 O3 C17 C18 -12.9(4) . . . . ?
Y1 O4 C19 C18 13.2(4) . . . . ?
Y1 O4 C19 C20 -165.07(17) . . . . ?
Y1 O5 C22 C21 175.10(14) . . . . ?
Y1 O5 C22 C23 -2.5(3) . . . . ?
Mn1 O2 N2 C5 -79.3(2) . . . . ?
Mn1 O2 N2 C12 120.50(17) . . . . ?
Mn1 O6 C25 C24 -160.80(15) . . . . ?
Mn1 O6 C25 C26 18.9(3) . . . . ?
Mn1 O7 C27 C26 -13.5(4) . . . . ?
Mn1 O7 C27 C28 165.93(16) . . . . ?
F4 C16 C17 O3 -84.5(4) . . . . ?
F4 C16 C17 C18 93.8(4) . . . . ?
F5 C16 C17 O3 35.0(4) . . . . ?
F5 C16 C17 C18 -146.7(3) . . . . ?
F6 C16 C17 O3 155.6(3) . . . . ?
F6 C16 C17 C18 -26.1(4) . . . . ?
F10 C21 C22 O5 41.0(3) . . . . ?
F10 C21 C22 C23 -141.1(2) . . . . ?
F11 C21 C22 O5 -77.7(3) . . . . ?
F11 C21 C22 C23 100.2(2) . . . . ?
F12 C21 C22 O5 163.0(2) . . . . ?
F12 C21 C22 C23 -19.1(3) . . . . ?
F16 C24 C25 O6 -47.7(5) . . . . ?
F16 C24 C25 C26 132.6(4) . . . . ?
F17 C24 C25 O6 -170.4(4) . . . . ?
F17 C24 C25 C26 9.9(4) . . . . ?
F18 C24 C25 O6 72.1(4) . . . . ?
F18 C24 C25 C26 -107.6(4) . . . . ?
F16A C24 C25 O6 41.7(12) . . . . ?
F16A C24 C25 C26 -138.0(11) . . . . ?
F17A C24 C25 O6 -69.7(10) . . . . ?
F17A C24 C25 C26 110.6(10) . . . . ?
F18A C24 C25 O6 166.6(11) . . . . ?
F18A C24 C25 C26 -13.1(12) . . . . ?
O1 N1 C1 C2 22.8(3) . . . . ?
O1 N1 C1 C6 -155.6(2) . . . . ?
O1 N1 C8 C9 -15.5(3) . . . . ?
O1 N1 C8 C10 101.8(2) . . . . ?
O1 N1 C8 C11 -134.1(2) . . . . ?
O2 N2 C5 C4 138.6(2) . . . . ?
O2 N2 C5 C6 -36.9(3) . . . . ?
O2 N2 C12 C13 -179.7(2) . . . . ?
O2 N2 C12 C14 60.5(2) . . . . ?
O2 N2 C12 C15 -59.4(2) . . . . ?
O3 C17 C18 C19 1.2(5) . . . . ?
O4 C19 C20 F7 74.5(3) . . . . ?
O4 C19 C20 F8 -165.1(2) . . . . ?
O4 C19 C20 F9 -44.2(4) . . . . ?
O5 C22 C23 C22 1.27(18) . . . 2_655 ?
O6 C25 C26 C27 -1.9(4) . . . . ?
O7 C27 C28 F13 43.6(3) . . . . ?
O7 C27 C28 F14 163.5(2) . . . . ?
O7 C27 C28 F15 -73.3(3) . . . . ?
N1 C1 C2 C3 -179.6(2) . . . . ?
N1 C1 C6 C5 178.4(2) . . . . ?
N2 C5 C6 C1 177.1(2) . . . . ?
C1 N1 C8 C9 158.5(2) . . . . ?
C1 N1 C8 C10 -84.2(3) . . . . ?
C1 N1 C8 C11 39.9(3) . . . . ?
C1 C2 C3 C4 0.8(4) . . . . ?
C1 C2 C3 C7 -176.1(2) . . . . ?
C2 C1 C6 C5 0.0(3) . . . . ?
C2 C3 C4 C5 0.7(4) . . . . ?
C2 C3 C7 F1 0.1(11) . . . . ?
C2 C3 C7 F2 -123.4(7) . . . . ?
C2 C3 C7 F3 120.4(7) . . . . ?
C2 C3 C7 F1A 96(2) . . . . ?
C2 C3 C7 F2A -26.2(14) . . . . ?
C2 C3 C7 F3A -143.2(18) . . . . ?
C3 C4 C5 N2 -177.2(2) . . . . ?
C3 C4 C5 C6 -1.9(3) . . . . ?
C4 C3 C7 F1 -176.9(10) . . . . ?
C4 C3 C7 F2 59.5(7) . . . . ?
C4 C3 C7 F3 -56.7(8) . . . . ?
C4 C3 C7 F1A -81(2) . . . . ?
C4 C3 C7 F2A 156.7(13) . . . . ?
C4 C3 C7 F3A 39.8(18) . . . . ?
C4 C5 C6 C1 1.6(3) . . . . ?
C5 N2 C12 C13 22.8(3) . . . . ?
C5 N2 C12 C14 -97.0(3) . . . . ?
C5 N2 C12 C15 143.1(2) . . . . ?
C6 C1 C2 C3 -1.1(3) . . . . ?
C7 C3 C4 C5 177.7(2) . . . . ?
C8 N1 C1 C2 -151.2(2) . . . . ?
C8 N1 C1 C6 30.4(4) . . . . ?
C12 N2 C5 C4 -63.9(3) . . . . ?
C12 N2 C5 C6 120.6(2) . . . . ?
C16 C17 C18 C19 -176.8(3) . . . . ?
C17 C18 C19 O4 -1.4(5) . . . . ?
C17 C18 C19 C20 176.7(3) . . . . ?
C18 C19 C20 F7 -103.9(3) . . . . ?
C18 C19 C20 F8 16.5(4) . . . . ?
C18 C19 C20 F9 137.4(3) . . . . ?
C21 C22 C23 C22 -176.2(2) . . . 2_655 ?
C24 C25 C26 C27 177.8(2) . . . . ?
C25 C26 C27 O7 -1.6(4) . . . . ?
C25 C26 C27 C28 179.0(2) . . . . ?
C26 C27 C28 F13 -136.9(2) . . . . ?
C26 C27 C28 F14 -17.0(4) . . . . ?
C26 C27 C28 F15 106.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.354
_oxdiff_exptl_absorpt_empirical_full_min 0.696
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: heptane-dichloromethane'
_exptl_crystal_preparation       'Magnetic properties'
