# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_szg287
_database_code_depnum_ccdc_archive 'CCDC 2254135'
loop_
_audit_author_name
_audit_author_address
'Zhen-Gang Sun'
;Liaoning Normal University
China
;
_audit_update_record             
;
2023-05-16 deposited with the CCDC.	2023-05-18 downloaded from the CCDC.
;
_audit_creation_date             2023-04-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H13 Eu F N O10 P2, 2(H2 O)'
_chemical_formula_sum            'C11 H17 Eu F N O12 P2'
_chemical_formula_weight         588.15
_chemical_melting_point          ?
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'
Eu Eu -0.1578 3.6682 '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'
P P 0.1023 0.0942 '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                   28.970(3)
_cell_length_b                   8.9096(8)
_cell_length_c                   17.3086(15)
_cell_angle_alpha                90
_cell_angle_beta                 125.3620(10)
_cell_angle_gamma                90
_cell_volume                     3643.3(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2666
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.927
_cell_measurement_theta_min      2.443
_shelx_estimated_absorpt_T_max   0.872
_shelx_estimated_absorpt_T_min   0.617
_exptl_absorpt_coefficient_mu    3.693
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0755 before and 0.0433 after correction. The Ratio of minimum to maximum transmission is 0.8593. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.145
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.038
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_unetI/netI     0.0654
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11349
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.255
_diffrn_reflns_theta_min         1.724
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3314
_reflns_number_total             4434
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         4434
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0339
_refine_ls_restrained_S_all      0.989
_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)+(0.0211P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0559
_refine_ls_wR_factor_ref         0.0616
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O12(H12A,H12B), O11(H11A,H11B)
2.b Ternary CH refined with riding coordinates:
 N1(H1)
2.c Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B)
2.d Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C8(H8), C6(H6A)
2.e Idealised tetrahedral OH refined as rotating group:
 O3(H3), O6(H6)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Eu1 Eu 0.25217(2) 0.63654(2) 0.38178(2) 0.01353(6) Uani 1 1 d . . . . .
P1 P 0.26964(5) 0.45496(12) 0.57162(7) 0.0150(2) Uani 1 1 d . . . . .
P2 P 0.36998(5) 0.76106(13) 0.62032(8) 0.0167(2) Uani 1 1 d . . . . .
F1 F 0.60787(15) 0.1813(4) 0.9273(3) 0.0791(13) Uani 1 1 d . . . . .
O4 O 0.33840(12) 0.6756(3) 0.52835(19) 0.0190(7) Uani 1 1 d . . . . .
O3 O 0.23456(14) 0.3401(3) 0.5864(2) 0.0217(7) Uani 1 1 d . . . . .
H3 H 0.236662 0.256774 0.568461 0.033 Uiso 1 1 calc GR . . . .
O9 O 0.19392(13) 0.2652(3) 0.1679(2) 0.0238(7) Uani 1 1 d . . . . .
O10 O 0.30748(13) 0.2735(3) 0.27163(19) 0.0214(7) Uani 1 1 d . . . . .
O6 O 0.41998(14) 0.8519(4) 0.6333(2) 0.0301(8) Uani 1 1 d . . . . .
H6 H 0.419671 0.842670 0.585840 0.045 Uiso 1 1 calc GR . . . .
O1 O 0.26251(14) 0.4248(3) 0.4798(2) 0.0228(7) Uani 1 1 d . . . . .
O2 O 0.25688(13) 0.6100(3) 0.5861(2) 0.0220(7) Uani 1 1 d . . . . .
O7 O 0.30796(13) 0.4557(3) 0.3610(2) 0.0211(7) Uani 1 1 d . . . . .
O5 O 0.33592(13) 0.8543(3) 0.6425(2) 0.0221(7) Uani 1 1 d . . . . .
O8 O 0.19511(13) 0.4450(3) 0.2603(2) 0.0224(7) Uani 1 1 d . . . . .
N1 N 0.37541(15) 0.5354(4) 0.7395(2) 0.0190(8) Uani 1 1 d . . . . .
H1 H 0.347100 0.601866 0.735338 0.023 Uiso 1 1 calc R . . . .
C1 C 0.34334(19) 0.4128(5) 0.6682(3) 0.0262(11) Uani 1 1 d . . . . .
H1A H 0.343661 0.324721 0.701477 0.031 Uiso 1 1 calc R . . . .
H1B H 0.363439 0.387194 0.640673 0.031 Uiso 1 1 calc R . . . .
C5 C 0.4620(2) 0.2451(6) 0.8394(4) 0.0357(13) Uani 1 1 d . . . . .
H5 H 0.427960 0.192770 0.809243 0.043 Uiso 1 1 calc R . . . .
C2 C 0.41020(18) 0.6311(5) 0.7191(3) 0.0236(10) Uani 1 1 d . . . . .
H2A H 0.431714 0.565284 0.706297 0.028 Uiso 1 1 calc R . . . .
H2B H 0.437089 0.688269 0.775587 0.028 Uiso 1 1 calc R . . . .
C7 C 0.5647(2) 0.3962(6) 0.9347(3) 0.0367(14) Uani 1 1 d . . . . .
H7 H 0.599358 0.445519 0.967603 0.044 Uiso 1 1 calc R . . . .
C3 C 0.4124(2) 0.4766(6) 0.8418(3) 0.0287(12) Uani 1 1 d . . . . .
H3A H 0.424116 0.560421 0.885158 0.034 Uiso 1 1 calc R . . . .
H3B H 0.390037 0.409422 0.852047 0.034 Uiso 1 1 calc R . . . .
C8 C 0.5104(3) 0.1730(7) 0.8599(4) 0.0469(15) Uani 1 1 d . . . . .
H8 H 0.508898 0.073901 0.841661 0.056 Uiso 1 1 calc R . . . .
C6 C 0.5158(2) 0.4693(6) 0.9121(3) 0.0324(12) Uani 1 1 d . . . . .
H6A H 0.517708 0.569051 0.929577 0.039 Uiso 1 1 calc R . . . .
C9 C 0.5602(2) 0.2501(7) 0.9072(4) 0.0436(15) Uani 1 1 d . . . . .
C4 C 0.4641(2) 0.3946(5) 0.8637(3) 0.0252(11) Uani 1 1 d . . . . .
C11 C 0.21856(19) 0.3568(5) 0.2362(3) 0.0173(9) Uani 1 1 d . . . . .
C10 C 0.28337(18) 0.3625(5) 0.2951(3) 0.0170(9) Uani 1 1 d . . . . .
O12 O 0.4191(2) 0.8438(6) 0.4831(3) 0.0685(14) Uani 1 1 d . . . . .
H12A H 0.454578 0.827456 0.516154 0.103 Uiso 1 1 d G . . . .
H12B H 0.403080 0.795620 0.431319 0.103 Uiso 1 1 d G . . . .
O11 O 0.4164(2) 1.1027(6) 0.3795(4) 0.0817(16) Uani 1 1 d . . . . .
H11A H 0.412706 1.042151 0.413614 0.123 Uiso 1 1 d G . . . .
H11B H 0.389588 1.165397 0.359419 0.123 Uiso 1 1 d G . . . .


_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
Eu1 O4 2.337(3) . ?
Eu1 O9 2.459(3) 4 ?
Eu1 O10 2.493(3) 4 ?
Eu1 O1 2.437(3) . ?
Eu1 O2 2.376(3) 7_566 ?
Eu1 O7 2.451(3) . ?
Eu1 O5 2.335(3) 7_566 ?
Eu1 O8 2.459(3) . ?
P1 O3 1.564(3) . ?
P1 O1 1.503(3) . ?
P1 O2 1.489(3) . ?
P1 C1 1.834(5) . ?
P2 O4 1.505(3) . ?
P2 O6 1.558(3) . ?
P2 O5 1.500(3) . ?
P2 C2 1.821(4) . ?
F1 C9 1.359(6) . ?
O3 H3 0.8200 . ?
O9 C11 1.263(5) . ?
O10 C10 1.268(5) . ?
O6 H6 0.8200 . ?
O7 C10 1.249(5) . ?
O8 C11 1.257(5) . ?
N1 H1 0.9800 . ?
N1 C1 1.500(5) . ?
N1 C2 1.509(5) . ?
N1 C3 1.538(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C5 H5 0.9300 . ?
C5 C8 1.390(7) . ?
C5 C4 1.388(7) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C7 H7 0.9300 . ?
C7 C6 1.394(7) . ?
C7 C9 1.366(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.504(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.362(8) . ?
C6 H6A 0.9300 . ?
C6 C4 1.391(7) . ?
C11 C10 1.534(6) . ?
O12 H12A 0.8504 . ?
O12 H12B 0.8498 . ?
O11 H11A 0.8505 . ?
O11 H11B 0.8502 . ?

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
O4 Eu1 O9 79.28(10) . 4 ?
O4 Eu1 O10 136.87(10) . 4 ?
O4 Eu1 O1 74.69(10) . . ?
O4 Eu1 O2 78.35(10) . 7_566 ?
O4 Eu1 O7 82.86(10) . . ?
O4 Eu1 O8 143.03(10) . . ?
O9 Eu1 O10 65.69(10) 4 4 ?
O1 Eu1 O9 139.23(10) . 4 ?
O1 Eu1 O10 148.29(10) . 4 ?
O1 Eu1 O7 76.56(10) . . ?
O1 Eu1 O8 79.00(10) . . ?
O2 Eu1 O9 79.46(10) 7_566 4 ?
O2 Eu1 O10 71.44(10) 7_566 4 ?
O2 Eu1 O1 123.94(10) 7_566 . ?
O2 Eu1 O7 146.13(10) 7_566 . ?
O2 Eu1 O8 138.53(10) 7_566 . ?
O7 Eu1 O9 69.46(10) . 4 ?
O7 Eu1 O10 105.96(10) . 4 ?
O7 Eu1 O8 65.93(10) . . ?
O5 Eu1 O4 124.09(10) 7_566 . ?
O5 Eu1 O9 140.33(10) 7_566 4 ?
O5 Eu1 O10 77.27(10) 7_566 4 ?
O5 Eu1 O1 80.41(11) 7_566 . ?
O5 Eu1 O2 75.64(10) 7_566 7_566 ?
O5 Eu1 O7 137.81(10) 7_566 . ?
O5 Eu1 O8 75.32(10) 7_566 . ?
O8 Eu1 O9 105.85(10) . 4 ?
O8 Eu1 O10 73.76(10) . 4 ?
O3 P1 C1 103.9(2) . . ?
O1 P1 O3 110.54(17) . . ?
O1 P1 C1 107.6(2) . . ?
O2 P1 O3 109.39(17) . . ?
O2 P1 O1 116.61(17) . . ?
O2 P1 C1 107.9(2) . . ?
O4 P2 O6 111.12(17) . . ?
O4 P2 C2 109.76(19) . . ?
O6 P2 C2 99.1(2) . . ?
O5 P2 O4 117.64(18) . . ?
O5 P2 O6 111.71(19) . . ?
O5 P2 C2 105.68(19) . . ?
P2 O4 Eu1 146.81(18) . . ?
P1 O3 H3 109.5 . . ?
C11 O9 Eu1 119.9(3) . 4_545 ?
C10 O10 Eu1 118.4(3) . 4_545 ?
P2 O6 H6 109.5 . . ?
P1 O1 Eu1 118.96(16) . . ?
P1 O2 Eu1 173.4(2) . 7_566 ?
C10 O7 Eu1 119.7(3) . . ?
P2 O5 Eu1 141.74(18) . 7_566 ?
C11 O8 Eu1 119.5(3) . . ?
C1 N1 H1 106.6 . . ?
C1 N1 C2 113.5(3) . . ?
C1 N1 C3 112.7(4) . . ?
C2 N1 H1 106.6 . . ?
C2 N1 C3 110.3(3) . . ?
C3 N1 H1 106.6 . . ?
P1 C1 H1A 108.2 . . ?
P1 C1 H1B 108.2 . . ?
N1 C1 P1 116.2(3) . . ?
N1 C1 H1A 108.2 . . ?
N1 C1 H1B 108.2 . . ?
H1A C1 H1B 107.4 . . ?
C8 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C8 120.3(5) . . ?
P2 C2 H2A 108.4 . . ?
P2 C2 H2B 108.4 . . ?
N1 C2 P2 115.3(3) . . ?
N1 C2 H2A 108.4 . . ?
N1 C2 H2B 108.4 . . ?
H2A C2 H2B 107.5 . . ?
C6 C7 H7 120.9 . . ?
C9 C7 H7 120.9 . . ?
C9 C7 C6 118.2(5) . . ?
N1 C3 H3A 109.1 . . ?
N1 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 N1 112.5(3) . . ?
C4 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
C5 C8 H8 120.6 . . ?
C9 C8 C5 118.8(6) . . ?
C9 C8 H8 120.6 . . ?
C7 C6 H6A 119.6 . . ?
C4 C6 C7 120.7(5) . . ?
C4 C6 H6A 119.6 . . ?
F1 C9 C7 117.6(5) . . ?
F1 C9 C8 119.4(6) . . ?
C8 C9 C7 122.9(6) . . ?
C5 C4 C3 121.8(5) . . ?
C5 C4 C6 119.0(5) . . ?
C6 C4 C3 119.1(5) . . ?
O9 C11 C10 117.1(4) . . ?
O8 C11 O9 126.4(4) . . ?
O8 C11 C10 116.6(4) . . ?
O10 C10 C11 117.1(4) . . ?
O7 C10 O10 125.4(4) . . ?
O7 C10 C11 117.4(4) . . ?
H12A O12 H12B 109.5 . . ?
H11A O11 H11B 104.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_szg288
_database_code_depnum_ccdc_archive 'CCDC 2254136'
loop_
_audit_author_name
_audit_author_address
'Zhen-Gang Sun'
;Liaoning Normal University
China
;
_audit_update_record             
;
2023-05-16 deposited with the CCDC.	2023-05-18 downloaded from the CCDC.
;
_audit_creation_date             2023-02-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H13 F Gd N O10 P2, 2(H2 O)'
_chemical_formula_sum            'C11 H18 F Gd N O12 P2'
_chemical_formula_weight         594.45
_chemical_melting_point          ?
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'
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'
P P 0.1023 0.0942 '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                   29.012(4)
_cell_length_b                   8.8924(13)
_cell_length_c                   17.275(2)
_cell_angle_alpha                90
_cell_angle_beta                 125.362(2)
_cell_angle_gamma                90
_cell_volume                     3634.5(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3725
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.18
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   0.885
_shelx_estimated_absorpt_T_min   0.600
_exptl_absorpt_coefficient_mu    3.900
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.173
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.146
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.032
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12162
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.260
_diffrn_reflns_theta_min         1.721
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3896
_reflns_number_total             4965
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         0.600
_refine_diff_density_min         -1.207
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         4965
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0310
_refine_ls_restrained_S_all      0.984
_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)+(0.0288P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0611
_refine_ls_wR_factor_ref         0.0670
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O11(H11A,H11B), O12(H12A,H12B)
2.b Ternary CH refined with riding coordinates:
 N1(H1)
2.c Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C3(H3A,H3B), C2(H2A,H2B)
2.d Aromatic/amide H refined with riding coordinates:
 C7(H7), C6(H6), C5(H5A), C8(H8)
2.e Idealised tetrahedral OH refined as rotating group:
 O3(H3), O5(H5)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.24785(2) 0.13655(2) 0.61879(2) 0.01317(6) Uani 1 1 d . . . . .
P2 P 0.26949(4) 0.54450(11) 0.57167(7) 0.0150(2) Uani 1 1 d . . . . .
P1 P 0.36912(4) 0.23824(11) 0.61974(7) 0.0165(2) Uani 1 1 d . . . . .
F1 F 0.60749(14) 0.8170(4) 0.9279(3) 0.0766(12) Uani 1 1 d . . . . .
O8 O 0.19252(11) -0.0439(3) 0.63912(18) 0.0209(6) Uani 1 1 d . . . . .
O4 O 0.25673(11) 0.3895(3) 0.58676(19) 0.0221(6) Uani 1 1 d . . . . .
O10 O 0.30607(12) -0.2350(3) 0.83223(19) 0.0251(6) Uani 1 1 d . . . . .
O9 O 0.19281(11) -0.2271(3) 0.72818(18) 0.0195(6) Uani 1 1 d . . . . .
O7 O 0.30482(11) -0.0548(3) 0.74017(18) 0.0222(6) Uani 1 1 d . . . . .
O3 O 0.41857(13) 0.1468(4) 0.6323(2) 0.0299(7) Uani 1 1 d . . . . .
H3 H 0.419753 0.161341 0.586613 0.045 Uiso 1 1 calc GR . . . .
O1 O 0.33501(11) 0.1453(3) 0.64158(19) 0.0219(6) Uani 1 1 d . . . . .
O5 O 0.23451(12) 0.6604(3) 0.5861(2) 0.0221(6) Uani 1 1 d . . . . .
H5 H 0.234726 0.742146 0.564354 0.033 Uiso 1 1 calc GR . . . .
O2 O 0.33772(11) 0.3241(3) 0.52812(18) 0.0198(6) Uani 1 1 d . . . . .
O6 O 0.26182(12) 0.5732(3) 0.47889(18) 0.0231(6) Uani 1 1 d . . . . .
N1 N 0.37521(13) 0.4635(4) 0.7395(2) 0.0199(7) Uani 1 1 d . . . . .
H1 H 0.347012 0.397163 0.735782 0.024 Uiso 1 1 calc R . . . .
C10 C 0.21641(16) -0.1389(4) 0.7048(2) 0.0161(7) Uani 1 1 d . . . . .
C4 C 0.46378(18) 0.6041(5) 0.8640(3) 0.0264(10) Uani 1 1 d . . . . .
C1 C 0.40948(16) 0.3684(5) 0.7186(3) 0.0210(8) Uani 1 1 d . . . . .
H1A H 0.436480 0.311048 0.775109 0.025 Uiso 1 1 calc R . . . .
H1B H 0.430802 0.434385 0.705494 0.025 Uiso 1 1 calc R . . . .
C3 C 0.41241(19) 0.5232(5) 0.8416(3) 0.0301(10) Uani 1 1 d . . . . .
H3A H 0.390164 0.590884 0.851744 0.036 Uiso 1 1 calc R . . . .
H3B H 0.423994 0.439435 0.885140 0.036 Uiso 1 1 calc R . . . .
C7 C 0.5646(2) 0.6014(6) 0.9347(3) 0.0383(12) Uani 1 1 d . . . . .
H7 H 0.599081 0.551334 0.967589 0.046 Uiso 1 1 calc R . . . .
C6 C 0.46226(19) 0.7537(5) 0.8395(3) 0.0370(11) Uani 1 1 d . . . . .
H6 H 0.428265 0.805996 0.808826 0.044 Uiso 1 1 calc R . . . .
C5 C 0.51532(19) 0.5298(6) 0.9119(3) 0.0312(10) Uani 1 1 d . . . . .
H5A H 0.517118 0.429818 0.929211 0.037 Uiso 1 1 calc R . . . .
C9 C 0.28132(17) -0.1440(4) 0.7641(3) 0.0184(8) Uani 1 1 d . . . . .
C8 C 0.5102(2) 0.8269(6) 0.8597(4) 0.0474(14) Uani 1 1 d . . . . .
H8 H 0.508891 0.926433 0.841976 0.057 Uiso 1 1 calc R . . . .
C2 C 0.34302(18) 0.5877(5) 0.6679(3) 0.0285(10) Uani 1 1 d . . . . .
H2A H 0.362970 0.613543 0.640120 0.034 Uiso 1 1 calc R . . . .
H2B H 0.343367 0.675847 0.701356 0.034 Uiso 1 1 calc R . . . .
C00R C 0.5603(2) 0.7459(6) 0.9073(4) 0.0434(13) Uani 1 1 d . . . . .
O11 O 0.4153(2) -0.1008(5) 0.3792(4) 0.0756(14) Uani 1 1 d . . . . .
H11A H 0.386977 -0.139008 0.374517 0.113 Uiso 1 1 d G . . . .
H11B H 0.442492 -0.160100 0.416023 0.113 Uiso 1 1 d G . . . .
O12 O 0.41864(19) 0.1617(5) 0.4823(3) 0.0589(11) Uani 1 1 d . . . . .
H12A H 0.454297 0.158712 0.522312 0.088 Uiso 1 1 d G . . . .
H12B H 0.407111 0.079021 0.452112 0.088 Uiso 1 1 d G . . . .


_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 O8 2.435(3) . ?
Gd1 O4 2.366(3) . ?
Gd1 O10 2.449(3) 4_556 ?
Gd1 O9 2.481(3) 4_556 ?
Gd1 O7 2.452(3) . ?
Gd1 O1 2.324(3) . ?
Gd1 O2 2.331(3) 7_556 ?
Gd1 O6 2.420(3) 7_556 ?
P2 O4 1.489(3) . ?
P2 O5 1.564(3) . ?
P2 O6 1.507(3) . ?
P2 C2 1.833(4) . ?
P1 O3 1.551(3) . ?
P1 O1 1.496(3) . ?
P1 O2 1.500(3) . ?
P1 C1 1.820(4) . ?
F1 C00R 1.356(6) . ?
O8 C10 1.253(4) . ?
O10 C9 1.256(4) . ?
O9 C10 1.252(4) . ?
O7 C9 1.261(4) . ?
O3 H3 0.8200 . ?
O5 H5 0.8200 . ?
N1 H1 0.9800 . ?
N1 C1 1.500(5) . ?
N1 C3 1.534(5) . ?
N1 C2 1.511(5) . ?
C10 C9 1.538(5) . ?
C4 C3 1.490(6) . ?
C4 C6 1.390(6) . ?
C4 C5 1.387(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C7 H7 0.9300 . ?
C7 C5 1.397(7) . ?
C7 C00R 1.350(7) . ?
C6 H6 0.9300 . ?
C6 C8 1.385(7) . ?
C5 H5A 0.9300 . ?
C8 H8 0.9300 . ?
C8 C00R 1.386(7) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
O11 H11A 0.8496 . ?
O11 H11B 0.8503 . ?
O12 H12A 0.8492 . ?
O12 H12B 0.8501 . ?

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
O8 Gd1 O10 69.59(10) . 4_556 ?
O8 Gd1 O9 106.10(9) . 4_556 ?
O8 Gd1 O7 66.02(9) . . ?
O4 Gd1 O8 146.16(9) . . ?
O4 Gd1 O10 79.36(10) . 4_556 ?
O4 Gd1 O9 71.47(9) . 4_556 ?
O4 Gd1 O7 138.51(9) . . ?
O4 Gd1 O6 123.65(9) . 7_556 ?
O10 Gd1 O9 65.93(9) 4_556 4_556 ?
O10 Gd1 O7 106.10(9) 4_556 . ?
O7 Gd1 O9 73.70(9) . 4_556 ?
O1 Gd1 O8 137.81(9) . . ?
O1 Gd1 O4 75.69(9) . . ?
O1 Gd1 O10 140.86(9) . 4_556 ?
O1 Gd1 O9 77.71(9) . 4_556 ?
O1 Gd1 O7 75.49(9) . . ?
O1 Gd1 O2 123.24(9) . 7_556 ?
O1 Gd1 O6 79.61(10) . 7_556 ?
O2 Gd1 O8 83.12(9) 7_556 . ?
O2 Gd1 O4 78.13(9) 7_556 . ?
O2 Gd1 O10 79.37(9) 7_556 4_556 ?
O2 Gd1 O9 137.04(9) 7_556 4_556 ?
O2 Gd1 O7 143.24(9) 7_556 . ?
O2 Gd1 O6 74.68(9) 7_556 7_556 ?
O6 Gd1 O8 76.85(9) 7_556 . ?
O6 Gd1 O10 139.52(9) 7_556 4_556 ?
O6 Gd1 O9 148.06(9) 7_556 4_556 ?
O6 Gd1 O7 79.06(9) 7_556 . ?
O4 P2 O5 109.41(16) . . ?
O4 P2 O6 116.37(16) . . ?
O4 P2 C2 108.18(18) . . ?
O5 P2 C2 103.83(19) . . ?
O6 P2 O5 110.38(16) . . ?
O6 P2 C2 107.9(2) . . ?
O3 P1 C1 99.29(18) . . ?
O1 P1 O3 111.61(17) . . ?
O1 P1 O2 117.46(16) . . ?
O1 P1 C1 105.95(17) . . ?
O2 P1 O3 111.25(16) . . ?
O2 P1 C1 109.54(17) . . ?
C10 O8 Gd1 120.6(2) . . ?
P2 O4 Gd1 173.20(18) . . ?
C9 O10 Gd1 119.4(2) . 4_546 ?
C10 O9 Gd1 118.6(2) . 4_546 ?
C9 O7 Gd1 119.5(2) . . ?
P1 O3 H3 109.5 . . ?
P1 O1 Gd1 142.13(16) . . ?
P2 O5 H5 109.5 . . ?
P1 O2 Gd1 147.04(17) . 7_556 ?
P2 O6 Gd1 119.84(15) . 7_556 ?
C1 N1 H1 106.8 . . ?
C1 N1 C3 110.4(3) . . ?
C1 N1 C2 113.4(3) . . ?
C3 N1 H1 106.8 . . ?
C2 N1 H1 106.8 . . ?
C2 N1 C3 112.2(3) . . ?
O8 C10 O9 126.5(4) . . ?
O8 C10 C9 116.5(3) . . ?
O9 C10 C9 117.0(3) . . ?
C6 C4 C3 122.2(4) . . ?
C5 C4 C3 119.7(4) . . ?
C5 C4 C6 118.1(4) . . ?
P1 C1 H1A 108.4 . . ?
P1 C1 H1B 108.4 . . ?
N1 C1 P1 115.4(3) . . ?
N1 C1 H1A 108.4 . . ?
N1 C1 H1B 108.4 . . ?
H1A C1 H1B 107.5 . . ?
N1 C3 H3A 108.9 . . ?
N1 C3 H3B 108.9 . . ?
C4 C3 N1 113.5(3) . . ?
C4 C3 H3A 108.9 . . ?
C4 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
C5 C7 H7 121.2 . . ?
C00R C7 H7 121.2 . . ?
C00R C7 C5 117.6(5) . . ?
C4 C6 H6 119.2 . . ?
C8 C6 C4 121.5(5) . . ?
C8 C6 H6 119.2 . . ?
C4 C5 C7 121.7(5) . . ?
C4 C5 H5A 119.2 . . ?
C7 C5 H5A 119.2 . . ?
O10 C9 O7 126.0(4) . . ?
O10 C9 C10 117.3(3) . . ?
O7 C9 C10 116.7(3) . . ?
C6 C8 H8 121.3 . . ?
C6 C8 C00R 117.4(5) . . ?
C00R C8 H8 121.3 . . ?
P2 C2 H2A 108.4 . . ?
P2 C2 H2B 108.4 . . ?
N1 C2 P2 115.7(3) . . ?
N1 C2 H2A 108.4 . . ?
N1 C2 H2B 108.4 . . ?
H2A C2 H2B 107.4 . . ?
F1 C00R C8 117.7(5) . . ?
C7 C00R F1 118.5(5) . . ?
C7 C00R C8 123.7(5) . . ?
H11A O11 H11B 104.5 . . ?
H12A O12 H12B 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_szg289
_database_code_depnum_ccdc_archive 'CCDC 2254137'
loop_
_audit_author_name
_audit_author_address
'Zhen-Gang Sun'
;Liaoning Normal University
China
;
_audit_update_record             
;
2023-05-16 deposited with the CCDC.	2023-05-18 downloaded from the CCDC.
;
_audit_creation_date             2023-05-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H13 F N O10 P2 Tb, 2(H2 O)'
_chemical_formula_sum            'C11 H17 F N O12 P2 Tb'
_chemical_formula_weight         595.11
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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'
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'
P P 0.1023 0.0942 '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                   29.0892(16)
_cell_length_b                   8.8694(5)
_cell_length_c                   17.2574(9)
_cell_angle_alpha                90
_cell_angle_beta                 125.399(5)
_cell_angle_gamma                90
_cell_volume                     3629.4(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5528
_cell_measurement_temperature    296.15(10)
_cell_measurement_theta_max      25.0790
_cell_measurement_theta_min      2.3540
_shelx_estimated_absorpt_T_max   0.845
_shelx_estimated_absorpt_T_min   0.585
_exptl_absorpt_coefficient_mu    4.148
_exptl_absorpt_correction_T_max  0.04468
_exptl_absorpt_correction_T_min  0.02634
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.85a (Rigaku Oxford Diffraction, 2023)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.178
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.042
_exptl_crystal_size_rad          0.400
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0778
_diffrn_reflns_av_unetI/netI     0.0645
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8555
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.044
_diffrn_reflns_theta_max         25.044
_diffrn_reflns_theta_min         2.361
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296.15(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      0.26 183.26   0.50    4.00    --   27.00  73.75 -25.74  366
  2  ω     -4.74 127.26   0.50    4.00    --   33.00  73.75  62.26  264
  3  ω     -2.74  69.26   0.50    4.00    --   33.00  73.75 154.26  144
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0284103000
_diffrn_orient_matrix_UB_12      0.0338133000
_diffrn_orient_matrix_UB_13      0.0179177000
_diffrn_orient_matrix_UB_21      0.0097890000
_diffrn_orient_matrix_UB_22      0.0506079000
_diffrn_orient_matrix_UB_23      -0.0218957000
_diffrn_orient_matrix_UB_31      -0.0280731000
_diffrn_orient_matrix_UB_32      0.0518159000
_diffrn_orient_matrix_UB_33      0.0097225000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2707
_reflns_number_total             3130
_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 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         1.455
_refine_diff_density_min         -2.386
_refine_diff_density_rms         0.204
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         3130
_refine_ls_number_restraints     63
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0750
_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)+(0.0130P)²+352.3873P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1450
_refine_ls_wR_factor_ref         0.1536
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
C8 \\sim C9 \\sim C7 \\sim C4 \\sim C3 \\sim C5 \\sim C6 \\sim C2 \\sim C1
\\sim C10 \\sim C11: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
Uanis(O3) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C11) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 C7, C8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Riding coordinates:
 O11(H11A,H11B), O12(H12A,H12B)
4.b Ternary CH refined with riding coordinates:
 N1(H1)
4.c Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B)
4.d Aromatic/amide H refined with riding coordinates:
 C9(H9), C5(H5), C6(H6A), C8(H8)
4.e Fitted hexagon refined as free rotating group:
 C9(C4,C5,C6,C7,C8)
4.f Idealised tetrahedral OH refined as rotating group:
 O3(H3), O6(H6)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.24791(3) 0.86309(7) 0.11913(4) 0.0198(2) Uani 1 1 d . . . . .
P1 P 0.23055(17) 1.0449(4) -0.0717(2) 0.0226(8) Uani 1 1 d . . . . .
P2 P 0.13149(16) 0.7373(4) -0.1190(2) 0.0237(8) Uani 1 1 d . . . . .
F1 F -0.1071(5) 1.3165(14) -0.4280(11) 0.079(4) Uani 1 1 d . . . . .
O2 O 0.2430(4) 0.8895(11) -0.0881(6) 0.027(2) Uani 1 1 d . . . . .
O1 O 0.2381(5) 1.0719(11) 0.0217(7) 0.034(3) Uani 1 1 d . . . . .
O3 O 0.2647(5) 1.1629(10) -0.0869(7) 0.028(2) Uani 1 1 d . U . . .
H3 H 0.276339 1.229712 -0.046886 0.042 Uiso 1 1 calc GR . . . .
O5 O 0.1654(4) 0.6469(12) -0.1419(7) 0.031(2) Uani 1 1 d . . . . .
O4 O 0.1631(4) 0.8232(11) -0.0266(7) 0.027(2) Uani 1 1 d . . . . .
O6 O 0.0822(5) 0.6444(13) -0.1313(7) 0.037(3) Uani 1 1 d . . . . .
H6 H 0.085500 0.642803 -0.080851 0.055 Uiso 1 1 calc GR . . . .
O7 O 0.3070(4) 0.7283(11) 0.2723(7) 0.028(2) Uani 1 1 d . . . . .
O8 O 0.1933(5) 0.7333(12) 0.1673(7) 0.033(3) Uani 1 1 d . . . . .
O9 O 0.1953(5) 0.5555(10) 0.2597(7) 0.028(2) Uani 1 1 d . . . . .
O10 O 0.3080(4) 0.5441(11) 0.3621(7) 0.029(2) Uani 1 1 d . . . . .
N1 N 0.1246(5) 0.9641(14) -0.2393(8) 0.026(3) Uani 1 1 d . . . . .
H1 H 0.153054 0.898372 -0.235180 0.031 Uiso 1 1 calc R . . . .
C1 C 0.1567(6) 1.0894(16) -0.1695(12) 0.033(4) Uani 1 1 d . U . . .
H1A H 0.136779 1.118037 -0.142108 0.040 Uiso 1 1 calc R . . . .
H1B H 0.156636 1.176014 -0.203863 0.040 Uiso 1 1 calc R . . . .
C2 C 0.0915(6) 0.8658(19) -0.2170(10) 0.032(3) Uani 1 1 d . U . . .
H2A H 0.064707 0.807669 -0.273313 0.038 Uiso 1 1 calc R . . . .
H2B H 0.069912 0.930823 -0.203852 0.038 Uiso 1 1 calc R . . . .
C3 C 0.0883(8) 1.023(2) -0.3416(11) 0.041(4) Uani 1 1 d . U . . .
H3A H 0.110473 1.092491 -0.350984 0.049 Uiso 1 1 calc R . . . .
H3B H 0.077379 0.939428 -0.385120 0.049 Uiso 1 1 calc R . . . .
C9 C 0.0382(4) 1.2525(10) -0.3383(7) 0.044(4) Uani 1 1 d . U . . .
H9 H 0.072325 1.304367 -0.306184 0.052 Uiso 1 1 calc R . . . .
C4 C 0.0359(3) 1.1029(10) -0.3642(7) 0.030(3) Uani 1 1 d G U . . .
C5 C -0.0150(4) 1.0254(9) -0.4122(7) 0.031(3) Uani 1 1 d G U . . .
H5 H -0.016565 0.925254 -0.429544 0.037 Uiso 1 1 calc R . . . .
C6 C -0.0636(3) 1.0976(12) -0.4342(7) 0.045(4) Uani 1 1 d G U . . .
H6A H -0.097719 1.045738 -0.466301 0.053 Uiso 1 1 calc R . . . .
C7 C -0.0613(4) 1.2472(12) -0.4083(8) 0.049(4) Uani 1 1 d G U . . .
C8 C -0.0104(5) 1.3247(9) -0.3603(8) 0.052(5) Uani 1 1 d G U . . .
H8 H -0.008831 1.424852 -0.342943 0.063 Uiso 1 1 calc R . . . .
C10 C 0.2194(7) 0.6413(17) 0.2374(9) 0.027(3) Uani 1 1 d . U . . .
C11 C 0.2836(6) 0.6357(16) 0.2961(9) 0.024(3) Uani 1 1 d . U . . .
O11 O 0.0806(6) 0.6581(18) 0.0168(9) 0.065(4) Uani 1 1 d . . . . .
H11A H 0.114071 0.663427 0.068728 0.097 Uiso 1 1 d R . . . .
H11B H 0.057871 0.621927 0.026688 0.097 Uiso 1 1 d R . . . .
O12 O 0.0844(7) 0.6008(18) -0.3796(11) 0.082(5) Uani 1 1 d . . . . .
H12A H 0.070826 0.613605 -0.438111 0.123 Uiso 1 1 d R . . . .
H12B H 0.109826 0.671515 -0.349371 0.123 Uiso 1 1 d R . . . .


_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 O2 2.354(9) 7_565 ?
Tb1 O1 2.404(10) . ?
Tb1 O5 2.318(10) 7_565 ?
Tb1 O4 2.312(10) . ?
Tb1 O7 2.471(10) . ?
Tb1 O8 2.463(10) . ?
Tb1 O9 2.452(10) 4 ?
Tb1 O10 2.437(10) 4 ?
P1 O2 1.493(10) . ?
P1 O1 1.514(10) . ?
P1 O3 1.567(10) . ?
P1 C1 1.850(15) . ?
P2 O5 1.491(11) . ?
P2 O4 1.508(10) . ?
P2 O6 1.557(10) . ?
P2 C2 1.797(16) . ?
F1 C7 1.319(13) . ?
O3 H3 0.8200 . ?
O6 H6 0.8200 . ?
O7 C11 1.276(17) . ?
O8 C10 1.282(17) . ?
O9 C10 1.235(17) . ?
O10 C11 1.234(17) . ?
N1 H1 0.9800 . ?
N1 C1 1.501(19) . ?
N1 C2 1.506(19) . ?
N1 C3 1.532(18) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.512(18) . ?
C9 H9 0.9300 . ?
C9 C4 1.3900 . ?
C9 C8 1.3900 . ?
C4 C5 1.3900 . ?
C5 H5 0.9300 . ?
C5 C6 1.3900 . ?
C6 H6A 0.9300 . ?
C6 C7 1.3900 . ?
C7 C8 1.3900 . ?
C8 H8 0.9300 . ?
C10 C11 1.53(2) . ?
O11 H11A 0.8624 . ?
O11 H11B 0.8364 . ?
O12 H12A 0.8526 . ?
O12 H12B 0.8753 . ?

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
O2 Tb1 O1 123.9(3) 7_565 . ?
O2 Tb1 O7 71.5(3) 7_565 . ?
O2 Tb1 O8 79.1(3) 7_565 . ?
O2 Tb1 O9 138.4(3) 7_565 4 ?
O2 Tb1 O10 146.0(3) 7_565 4 ?
O1 Tb1 O7 148.0(4) . . ?
O1 Tb1 O8 139.2(4) . . ?
O1 Tb1 O9 79.0(3) . 4 ?
O1 Tb1 O10 76.5(3) . 4 ?
O5 Tb1 O2 75.4(4) 7_565 7_565 ?
O5 Tb1 O1 79.9(4) 7_565 . ?
O5 Tb1 O7 77.6(3) 7_565 . ?
O5 Tb1 O8 140.9(4) 7_565 . ?
O5 Tb1 O9 75.7(3) 7_565 4 ?
O5 Tb1 O10 138.3(4) 7_565 4 ?
O4 Tb1 O2 78.3(3) . 7_565 ?
O4 Tb1 O1 74.8(4) . . ?
O4 Tb1 O5 123.3(3) . 7_565 ?
O4 Tb1 O7 137.1(3) . . ?
O4 Tb1 O8 78.8(3) . . ?
O4 Tb1 O9 143.2(3) . 4 ?
O4 Tb1 O10 82.6(3) . 4 ?
O8 Tb1 O7 66.3(3) . . ?
O9 Tb1 O7 73.6(3) 4 . ?
O9 Tb1 O8 106.5(3) 4 . ?
O10 Tb1 O7 106.3(3) 4 . ?
O10 Tb1 O8 69.7(4) 4 . ?
O10 Tb1 O9 66.4(3) 4 4 ?
O2 P1 O1 116.5(6) . . ?
O2 P1 O3 109.7(5) . . ?
O2 P1 C1 107.7(6) . . ?
O1 P1 O3 111.0(6) . . ?
O1 P1 C1 108.2(7) . . ?
O3 P1 C1 102.6(7) . . ?
O5 P2 O4 117.4(6) . . ?
O5 P2 O6 112.1(6) . . ?
O5 P2 C2 105.1(6) . . ?
O4 P2 O6 111.2(5) . . ?
O4 P2 C2 109.9(6) . . ?
O6 P2 C2 99.4(7) . . ?
P1 O2 Tb1 173.4(6) . 7_565 ?
P1 O1 Tb1 120.5(6) . . ?
P1 O3 H3 109.5 . . ?
P2 O5 Tb1 142.8(6) . 7_565 ?
P2 O4 Tb1 147.3(6) . . ?
P2 O6 H6 109.5 . . ?
C11 O7 Tb1 119.1(9) . . ?
C10 O8 Tb1 118.2(10) . . ?
C10 O9 Tb1 118.1(10) . 4_545 ?
C11 O10 Tb1 119.0(10) . 4_545 ?
C1 N1 H1 106.0 . . ?
C1 N1 C2 114.6(11) . . ?
C1 N1 C3 111.3(12) . . ?
C2 N1 H1 106.0 . . ?
C2 N1 C3 112.1(12) . . ?
C3 N1 H1 106.0 . . ?
P1 C1 H1A 108.4 . . ?
P1 C1 H1B 108.4 . . ?
N1 C1 P1 115.3(10) . . ?
N1 C1 H1A 108.4 . . ?
N1 C1 H1B 108.4 . . ?
H1A C1 H1B 107.5 . . ?
P2 C2 H2A 108.2 . . ?
P2 C2 H2B 108.2 . . ?
N1 C2 P2 116.4(10) . . ?
N1 C2 H2A 108.2 . . ?
N1 C2 H2B 108.2 . . ?
H2A C2 H2B 107.3 . . ?
N1 C3 H3A 109.2 . . ?
N1 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 N1 112.1(11) . . ?
C4 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
C4 C9 H9 120.0 . . ?
C4 C9 C8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C4 C3 120.6(10) . . ?
C9 C4 C5 120.0 . . ?
C5 C4 C3 119.4(10) . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6A 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 H6A 120.0 . . ?
F1 C7 C6 120.5(10) . . ?
F1 C7 C8 119.4(10) . . ?
C8 C7 C6 120.0 . . ?
C9 C8 H8 120.0 . . ?
C7 C8 C9 120.0 . . ?
C7 C8 H8 120.0 . . ?
O8 C10 C11 118.3(13) . . ?
O9 C10 O8 123.7(15) . . ?
O9 C10 C11 118.0(13) . . ?
O7 C11 C10 116.2(12) . . ?
O10 C11 O7 126.3(14) . . ?
O10 C11 C10 117.5(13) . . ?
H11A O11 H11B 111.0 . . ?
H12A O12 H12B 105.2 . . ?

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
Tb1 O7 C11 O10 168.1(10) . . . . ?
Tb1 O7 C11 C10 -12.6(15) . . . . ?
Tb1 O8 C10 O9 -170.0(10) . . . . ?
Tb1 O8 C10 C11 9.2(16) . . . . ?
Tb1 O9 C10 O8 171.1(10) 4_545 . . . ?
Tb1 O9 C10 C11 -8.2(16) 4_545 . . . ?
Tb1 O10 C11 O7 -173.7(10) 4_545 . . . ?
Tb1 O10 C11 C10 7.0(16) 4_545 . . . ?
F1 C7 C8 C9 179.4(12) . . . . ?
O2 P1 O1 Tb1 -13.8(10) . . . . ?
O2 P1 C1 N1 3.1(13) . . . . ?
O1 P1 C1 N1 -123.7(11) . . . . ?
O3 P1 O1 Tb1 -140.4(7) . . . . ?
O3 P1 C1 N1 118.9(11) . . . . ?
O5 P2 O4 Tb1 -12.2(13) . . . . ?
O5 P2 C2 N1 -55.3(12) . . . . ?
O4 P2 O5 Tb1 -30.0(13) . . . 7_565 ?
O4 P2 C2 N1 71.9(12) . . . . ?
O6 P2 O5 Tb1 -160.5(9) . . . 7_565 ?
O6 P2 O4 Tb1 118.8(11) . . . . ?
O6 P2 C2 N1 -171.4(11) . . . . ?
O8 C10 C11 O7 2.2(19) . . . . ?
O8 C10 C11 O10 -178.4(12) . . . . ?
O9 C10 C11 O7 -178.5(11) . . . . ?
O9 C10 C11 O10 1(2) . . . . ?
N1 C3 C4 C9 82.2(14) . . . . ?
N1 C3 C4 C5 -98.4(14) . . . . ?
C1 P1 O1 Tb1 107.7(8) . . . . ?
C1 N1 C2 P2 -73.4(14) . . . . ?
C1 N1 C3 C4 -75.8(16) . . . . ?
C2 P2 O5 Tb1 92.5(11) . . . 7_565 ?
C2 P2 O4 Tb1 -132.1(10) . . . . ?
C2 N1 C1 P1 93.0(14) . . . . ?
C2 N1 C3 C4 54.0(17) . . . . ?
C3 N1 C1 P1 -138.5(11) . . . . ?
C3 N1 C2 P2 158.4(10) . . . . ?
C3 C4 C5 C6 -179.5(10) . . . . ?
C9 C4 C5 C6 0.0 . . . . ?
C4 C9 C8 C7 0.0 . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C5 C6 C7 F1 -179.4(12) . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C8 C9 C4 C3 179.5(10) . . . . ?
C8 C9 C4 C5 0.0 . . . . ?

_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 1.263
_oxdiff_exptl_absorpt_empirical_full_min 0.807
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.6604 7374 1530 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
1.0000
2 0.3396 7360 1530 nmt 0.9989 -0.0949 -0.0006 0.0253 0.9985 0.0003 0.0006
0.0004 0.9999

_twin_special_details            
;
Component 2 rotated by 2.8181° 
around [-0.01 -0.00 1.00] (reciprocal) or [0.00 -0.02 1.00] (direct)
;
