# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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. 
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data_pnma_sq
_database_code_depnum_ccdc_archive 'CCDC 1975579'
loop_
_audit_author_name
_audit_author_address
'Bo-Kai Ling'
;Xian Jiaotong University 
China
;
_audit_update_record             
;
2020-01-06 deposited with the CCDC.	2020-07-02 downloaded from the CCDC.
;
_audit_creation_date             2019-06-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C73 H133 F8 N O29 Tb6'
_chemical_formula_sum            'C73 H133 F8 N O29 Tb6'
_chemical_formula_weight         2594.32
_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'
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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   36.191(9)
_cell_length_b                   23.761(6)
_cell_length_c                   15.011(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12908(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.23
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.306
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5557
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0979 before and 0.0740 after correction.
The Ratio of minimum to maximum transmission is 0.7457.
The λ/2 correction factor is 0.0015.
;
_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    1.335
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5088
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0997
_diffrn_reflns_av_unetI/netI     0.0708
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            81304
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.414
_diffrn_ambient_temperature      150
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8037
_reflns_number_total             11657
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         6.588
_refine_diff_density_min         -2.297
_refine_diff_density_rms         0.331
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         11657
_refine_ls_number_restraints     278
_refine_ls_R_factor_all          0.1386
_refine_ls_R_factor_gt           0.0980
_refine_ls_restrained_S_all      1.089
_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)+(0.0787P)²+994.4491P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2307
_refine_ls_wR_factor_ref         0.2646
_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
 C01F, N00Q, C016, C019
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O00F, C00S, O00E, C00X, C01H
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C01T, C014, C01X, C01B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C01W, C27, C013, C00V
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O00E, O00F, C00S, C00X, C01G
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C023, C01V, C01L, C010
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C9, C018, C01N, C01J, C012
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C010 \\sim C023 \\sim C01V \\sim C01L \\sim C00Z: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02
C01T \\sim C014 \\sim C01X \\sim C01B: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
C023 \\sim C01V \\sim C01L \\sim C010: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
C17 \\sim C01E \\sim C017 \\sim C024 \\sim C35 \\sim C23: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02
O00F \\sim C00S \\sim O00E \\sim C00X \\sim C01G \\sim C01H \\sim C020: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C3 \\sim O5 \\sim C021 \\sim C01C \\sim C01Z \\sim C01I: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02
C9 \\sim C018 \\sim C01J \\sim C01N: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
F00A \\sim Tb04 \\sim F008: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
O00J \\sim C00V \\sim O00C \\sim C013 \\sim C01W \\sim C01Q \\sim C27: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C01F \\sim C016 \\sim N00Q \\sim C019: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(F008) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F006) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F005) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: H01D(0.5) H01E(0.5) H01F(0.5) H01J(0.5) H01K(0.5) H01L(0.5)
 O13(0.5) O12(0.5) C23(0.5) C35(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C016(H016)
5.b Idealised Me refined as rotating group:
 C017(H01A,H01B,H01C), C019(H01D,H01E,H01F), C01B(H01G,H01H,H01I), C01F(H01J,
 H01K,H01L), C01G(H01M,H01N,H01O), C01H(H01P,H01Q,H01R), C01I(H01S,H01T,H01U),
 C01J(H01V,H01W,H01X), C01L(H01Y,H,HA), C01N(H01Z,HB,HC), C01Q(H01,HD,HE),
 C01T(H0AA,HF,HG), C01V(H1AA,HH,HI), C01W(H2AA,HJ,HK), C01X(H3AA,HL,HM),
 C01Z(H4AA,HN,HO), C020(H02A,H02B,H02C), C021(H02D,H02E,H02F), C023(H02G,H02H,
 H02I), C024(H02J,H02K,H02L), C17(H17A,H17B,H17C), C27(H27A,H27B,H27C), C9(H9A,
 H9B,H9C)
;
_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
Tb01 Tb 0.34745(4) 0.7500 0.07754(8) 0.0180(3) Uani 1 2 d S T P . .
Tb02 Tb 0.30498(3) 0.66603(3) 0.27970(5) 0.0199(2) Uani 1 1 d . . . . .
Tb03 Tb 0.41139(3) 0.83481(4) 0.24174(5) 0.0222(2) Uani 1 1 d . . . . .
Tb04 Tb 0.37089(4) 0.7500 0.45027(8) 0.0201(3) Uani 1 2 d S TU P . .
F005 F 0.3533(3) 0.8232(4) 0.1779(6) 0.017(2) Uani 1 1 d . U . . .
F006 F 0.3004(4) 0.7500 0.1960(8) 0.017(3) Uani 1 2 d S TU P . .
F16 F 0.3638(3) 0.8215(4) 0.3435(6) 0.021(2) Uani 1 1 d . . . . .
F008 F 0.3109(4) 0.7500 0.3654(8) 0.018(3) Uani 1 2 d S TU P . .
F009 F 0.4069(4) 0.7500 0.1571(9) 0.021(3) Uani 1 2 d S T P . .
F00A F 0.4174(4) 0.7500 0.3260(9) 0.019(3) Uani 1 2 d S TU P . .
O00B O 0.2428(5) 0.6679(6) 0.3000(9) 0.039(4) Uani 1 1 d . . . . .
O00C O 0.3870(4) 0.5749(5) 0.2434(9) 0.035(3) Uani 1 1 d . U . . .
O00E O 0.4200(4) 0.8600(5) 0.0911(8) 0.034(3) Uani 1 1 d . U . . .
O00F O 0.3836(4) 0.8148(6) -0.0053(8) 0.031(3) Uani 1 1 d . U . . .
O00G O 0.2796(4) 0.6387(5) 0.1419(8) 0.030(3) Uani 1 1 d . . . . .
O00H O 0.3023(4) 0.6878(6) 0.0273(8) 0.033(3) Uani 1 1 d . . . . .
O00J O 0.3276(5) 0.5749(5) 0.2700(9) 0.039(3) Uani 1 1 d . U . . .
O00K O 0.4176(4) 0.8145(7) 0.4870(9) 0.046(4) Uani 1 1 d . . . . .
O00L O 0.2959(4) 0.6356(6) 0.4276(8) 0.038(4) Uani 1 1 d . . . . .
O00M O 0.3304(4) 0.6860(5) 0.5206(8) 0.030(3) Uani 1 1 d . . . . .
O00N O 0.4361(4) 0.8699(6) 0.3752(9) 0.041(4) Uani 1 1 d . . . . .
O00P O 0.3836(7) 0.7500 0.6142(12) 0.043(6) Uani 1 2 d S T P . .
N00Q N 0.3655(8) 0.7500 0.7584(15) 0.041(5) Uani 1 2 d S TU P . .
C00S C 0.4034(7) 0.8550(9) 0.0172(13) 0.037(3) Uani 1 1 d . U . . .
C00T C 0.3111(6) 0.6433(8) 0.5024(12) 0.030(5) Uani 1 1 d . . . . .
C00V C 0.3577(8) 0.5513(8) 0.2558(15) 0.043(3) Uani 1 1 d . U . . .
C00X C 0.4079(8) 0.9026(10) -0.0526(15) 0.050(4) Uani 1 1 d . U . . .
C00Z C 0.2824(9) 0.6494(12) 0.0601(17) 0.067(6) Uani 1 1 d . U . . .
C010 C 0.2604(10) 0.6143(13) -0.0075(18) 0.078(6) Uani 1 1 d . U . . .
C012 C 0.4324(6) 0.8591(11) 0.4563(15) 0.045(6) Uani 1 1 d . U . . .
C013 C 0.3549(9) 0.4847(9) 0.2523(19) 0.063(4) Uani 1 1 d . U . . .
C014 C 0.3037(10) 0.6011(11) 0.5766(17) 0.077(7) Uani 1 1 d . U . . .
C016 C 0.3577(10) 0.7500 0.6730(18) 0.041(5) Uani 1 2 d S TU P . .
H016 H 0.3331 0.7500 0.6547 0.049 Uiso 1 2 calc RS T P . .
C017 C 0.2288(9) 0.5505(13) 0.3032(19) 0.072(7) Uani 1 1 d . U . . .
H01A H 0.2477 0.5562 0.3472 0.108 Uiso 1 1 calc GR . . . .
H01B H 0.2392 0.5553 0.2448 0.108 Uiso 1 1 calc GR . . . .
H01C H 0.2190 0.5131 0.3087 0.108 Uiso 1 1 calc GR . . . .
C018 C 0.4485(11) 0.9025(17) 0.523(2) 0.098(8) Uani 1 1 d . U . . .
C019 C 0.4023(11) 0.7500 0.791(2) 0.057(7) Uani 1 2 d S TU P . .
H01D H 0.4178 0.7717 0.7519 0.086 Uiso 0.5 1 calc GR . . A -1
H01E H 0.4113 0.7120 0.7938 0.086 Uiso 0.5 1 calc GR . . A -1
H01F H 0.4028 0.7663 0.8496 0.086 Uiso 0.5 1 calc GR . . A -1
C01B C 0.3208(10) 0.6161(12) 0.6637(16) 0.083(8) Uani 1 1 d . U . . .
H01G H 0.3468 0.6081 0.6616 0.124 Uiso 1 1 calc GR . . . .
H01H H 0.3096 0.5945 0.7103 0.124 Uiso 1 1 calc GR . . . .
H01I H 0.3172 0.6555 0.6751 0.124 Uiso 1 1 calc GR . . . .
C01C C 0.5147(9) 0.9128(13) 0.203(2) 0.073(5) Uani 1 1 d . U . . .
C01E C 0.1984(9) 0.5925(15) 0.317(2) 0.075(6) Uani 1 1 d . U . . .
C01F C 0.3341(11) 0.7500 0.821(2) 0.055(7) Uani 1 2 d S TU P . .
H01J H 0.3409 0.7697 0.8745 0.082 Uiso 0.5 1 calc GR . . B -1
H01K H 0.3275 0.7119 0.8356 0.082 Uiso 0.5 1 calc GR . . B -1
H01L H 0.3133 0.7684 0.7940 0.082 Uiso 0.5 1 calc GR . . B -1
C01G C 0.4485(8) 0.8945(13) -0.0886(19) 0.076(7) Uani 1 1 d . U . . .
H01M H 0.4654 0.8923 -0.0393 0.115 Uiso 1 1 calc GR . . . .
H01N H 0.4551 0.9259 -0.1257 0.115 Uiso 1 1 calc GR . . . .
H01O H 0.4499 0.8604 -0.1227 0.115 Uiso 1 1 calc GR . . . .
C01H C 0.4032(10) 0.9585(11) -0.0100(19) 0.073(7) Uani 1 1 d . U . . .
H01P H 0.3797 0.9599 0.0197 0.109 Uiso 1 1 calc GR . . . .
H01Q H 0.4042 0.9874 -0.0547 0.109 Uiso 1 1 calc GR . . . .
H01R H 0.4226 0.9644 0.0326 0.109 Uiso 1 1 calc GR . . . .
C01I C 0.5515(9) 0.9355(15) 0.250(2) 0.093(8) Uani 1 1 d . U . . .
H01S H 0.5712 0.9089 0.2413 0.140 Uiso 1 1 calc GR . . . .
H01T H 0.5472 0.9403 0.3126 0.140 Uiso 1 1 calc GR . . . .
H01U H 0.5584 0.9710 0.2242 0.140 Uiso 1 1 calc GR . . . .
C01J C 0.4371(11) 0.8907(16) 0.6175(18) 0.102(9) Uani 1 1 d . U . . .
H01V H 0.4132 0.9068 0.6283 0.154 Uiso 1 1 calc GR . . . .
H01W H 0.4548 0.9070 0.6576 0.154 Uiso 1 1 calc GR . . . .
H01X H 0.4361 0.8507 0.6268 0.154 Uiso 1 1 calc GR . . . .
C01L C 0.2684(10) 0.6248(15) -0.0998(18) 0.096(8) Uani 1 1 d . U . . .
H01Y H 0.2659 0.6642 -0.1120 0.144 Uiso 1 1 calc GR . . . .
H H 0.2515 0.6039 -0.1364 0.144 Uiso 1 1 calc GR . . . .
HA H 0.2933 0.6131 -0.1127 0.144 Uiso 1 1 calc GR . . . .
C01N C 0.4894(10) 0.8989(17) 0.517(2) 0.108(9) Uani 1 1 d . U . . .
H01Z H 0.4975 0.8638 0.5416 0.163 Uiso 1 1 calc GR . . . .
HB H 0.5002 0.9295 0.5490 0.163 Uiso 1 1 calc GR . . . .
HC H 0.4968 0.9009 0.4553 0.163 Uiso 1 1 calc GR . . . .
C01Q C 0.3891(10) 0.4600(11) 0.232(2) 0.089(8) Uani 1 1 d . U . . .
H01 H 0.3978 0.4744 0.1756 0.133 Uiso 1 1 calc GR . . . .
HD H 0.3862 0.4199 0.2275 0.133 Uiso 1 1 calc GR . . . .
HE H 0.4066 0.4688 0.2775 0.133 Uiso 1 1 calc GR . . . .
C01T C 0.3218(12) 0.5450(13) 0.544(2) 0.103(8) Uani 1 1 d . U . . .
H0AA H 0.3041 0.5236 0.5110 0.155 Uiso 1 1 calc GR . . . .
HF H 0.3298 0.5236 0.5951 0.155 Uiso 1 1 calc GR . . . .
HG H 0.3427 0.5535 0.5072 0.155 Uiso 1 1 calc GR . . . .
C01V C 0.2217(10) 0.6067(17) 0.018(2) 0.101(8) Uani 1 1 d . U . . .
H1AA H 0.2203 0.5942 0.0786 0.151 Uiso 1 1 calc GR . . . .
HH H 0.2105 0.5792 -0.0202 0.151 Uiso 1 1 calc GR . . . .
HI H 0.2088 0.6419 0.0120 0.151 Uiso 1 1 calc GR . . . .
C01W C 0.3356(11) 0.4625(12) 0.328(2) 0.095(8) Uani 1 1 d . U . . .
H2AA H 0.3376 0.4884 0.3771 0.143 Uiso 1 1 calc GR . . . .
HJ H 0.3462 0.4270 0.3449 0.143 Uiso 1 1 calc GR . . . .
HK H 0.3100 0.4574 0.3135 0.143 Uiso 1 1 calc GR . . . .
C01X C 0.2645(11) 0.5878(15) 0.583(2) 0.103(8) Uani 1 1 d . U . . .
H3AA H 0.2508 0.6216 0.5941 0.154 Uiso 1 1 calc GR . . . .
HL H 0.2606 0.5615 0.6303 0.154 Uiso 1 1 calc GR . . . .
HM H 0.2564 0.5715 0.5275 0.154 Uiso 1 1 calc GR . . . .
C01Z C 0.5203(10) 0.9009(15) 0.103(2) 0.092(8) Uani 1 1 d . U . . .
H4AA H 0.5094 0.9307 0.0690 0.137 Uiso 1 1 calc GR . . . .
HN H 0.5087 0.8658 0.0882 0.137 Uiso 1 1 calc GR . . . .
HO H 0.5462 0.8986 0.0906 0.137 Uiso 1 1 calc GR . . . .
C020 C 0.3829(9) 0.8972(12) -0.1326(17) 0.068(7) Uani 1 1 d . U . . .
H02A H 0.3878 0.8622 -0.1623 0.102 Uiso 1 1 calc GR . . . .
H02B H 0.3875 0.9279 -0.1728 0.102 Uiso 1 1 calc GR . . . .
H02C H 0.3576 0.8981 -0.1135 0.102 Uiso 1 1 calc GR . . . .
C021 C 0.4839(10) 0.9554(14) 0.220(2) 0.092(8) Uani 1 1 d . U . . .
H02D H 0.4696 0.9439 0.2703 0.138 Uiso 1 1 calc GR . . . .
H02E H 0.4683 0.9574 0.1682 0.138 Uiso 1 1 calc GR . . . .
H02F H 0.4946 0.9918 0.2308 0.138 Uiso 1 1 calc GR . . . .
C023 C 0.2758(12) 0.5521(15) 0.008(2) 0.105(8) Uani 1 1 d . U . . .
H02G H 0.3019 0.5513 -0.0034 0.157 Uiso 1 1 calc GR . . . .
H02H H 0.2634 0.5265 -0.0314 0.157 Uiso 1 1 calc GR . . . .
H02I H 0.2713 0.5411 0.0687 0.157 Uiso 1 1 calc GR . . . .
C024 C 0.1828(11) 0.5878(19) 0.409(2) 0.107(9) Uani 1 1 d . U . . .
H02J H 0.1625 0.5619 0.4083 0.161 Uiso 1 1 calc GR . . . .
H02K H 0.1743 0.6241 0.4278 0.161 Uiso 1 1 calc GR . . . .
H02L H 0.2016 0.5746 0.4486 0.161 Uiso 1 1 calc GR . . . .
O5 O 0.5249(6) 0.8357(8) 0.3060(13) 0.067(5) Uani 1 1 d . U . . .
O13 O 0.1909(9) 0.6739(18) 0.2271(18) 0.057(10) Uani 0.5 1 d . . . C 1
C17 C 0.1679(11) 0.587(2) 0.256(3) 0.116(10) Uani 1 1 d . U . . .
H17A H 0.1597 0.6232 0.2376 0.174 Uiso 1 1 calc GR . . . .
H17B H 0.1479 0.5675 0.2857 0.174 Uiso 1 1 calc GR . . . .
H17C H 0.1756 0.5652 0.2054 0.174 Uiso 1 1 calc GR . . . .
C27 C 0.3323(11) 0.4692(12) 0.169(2) 0.093(7) Uani 1 1 d . U . . .
H27A H 0.3189 0.5017 0.1486 0.140 Uiso 1 1 calc GR . . . .
H27B H 0.3152 0.4397 0.1832 0.140 Uiso 1 1 calc GR . . . .
H27C H 0.3487 0.4567 0.1226 0.140 Uiso 1 1 calc GR . . . .
O12 O 0.2055(11) 0.6788(17) 0.419(3) 0.070(12) Uani 0.5 1 d . . . D 2
C23 C 0.2159(17) 0.654(3) 0.352(4) 0.072(7) Uani 0.5 1 d . U . D 2
C35 C 0.2084(17) 0.652(3) 0.275(4) 0.070(7) Uani 0.5 1 d . U . C 1
C3 C 0.5023(8) 0.8604(10) 0.2486(19) 0.058(5) Uani 1 1 d . U . . .
C9 C 0.4429(12) 0.9597(16) 0.494(2) 0.118(9) Uani 1 1 d . U . . .
H9A H 0.4562 0.9662 0.4396 0.177 Uiso 1 1 calc GR . . . .
H9B H 0.4516 0.9850 0.5391 0.177 Uiso 1 1 calc GR . . . .
H9C H 0.4170 0.9660 0.4840 0.177 Uiso 1 1 calc GR . . . .
O4 O 0.4773(5) 0.8311(7) 0.2528(11) 0.055(4) Uiso 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
Tb01 Tb02 3.9437(14) 7_575 ?
Tb01 Tb02 3.9436(14) . ?
Tb01 Tb03 3.9358(15) 7_575 ?
Tb01 Tb03 3.9358(15) . ?
Tb01 F005 2.311(9) 7_575 ?
Tb01 F005 2.311(9) . ?
Tb01 F006 2.462(12) . ?
Tb01 F009 2.459(14) . ?
Tb01 O00F 2.372(12) . ?
Tb01 O00F 2.372(12) 7_575 ?
Tb01 O00H 2.329(13) 7_575 ?
Tb01 O00H 2.329(13) . ?
Tb02 Tb02 3.9905(19) 7_575 ?
Tb02 Tb03 3.8930(16) 7_575 ?
Tb02 F005 2.337(9) 7_575 ?
Tb02 F006 2.363(7) . ?
Tb02 F16 2.354(10) 7_575 ?
Tb02 F008 2.384(6) . ?
Tb02 O00B 2.271(17) . ?
Tb02 O00G 2.354(12) . ?
Tb02 O00J 2.320(13) . ?
Tb02 O00L 2.358(12) . ?
Tb03 Tb02 3.8930(16) 7_575 ?
Tb03 Tb04 4.0008(15) . ?
Tb03 F005 2.325(10) . ?
Tb03 F16 2.324(10) . ?
Tb03 F009 2.388(7) . ?
Tb03 F00A 2.390(7) . ?
Tb03 O00C 2.320(14) 7_575 ?
Tb03 O00E 2.360(12) . ?
Tb03 O00N 2.346(13) . ?
Tb03 O4 2.393(18) . ?
Tb04 Tb03 4.0008(15) 7_575 ?
Tb04 F16 2.349(9) . ?
Tb04 F16 2.349(9) 7_575 ?
Tb04 F008 2.519(14) . ?
Tb04 F00A 2.513(12) . ?
Tb04 O00K 2.348(15) . ?
Tb04 O00K 2.348(14) 7_575 ?
Tb04 O00M 2.362(13) 7_575 ?
Tb04 O00M 2.361(13) . ?
Tb04 O00P 2.503(19) . ?
F005 Tb02 2.337(9) 7_575 ?
F006 Tb02 2.363(7) 7_575 ?
F16 Tb02 2.354(10) 7_575 ?
F008 Tb02 2.384(6) 7_575 ?
F009 Tb03 2.388(7) 7_575 ?
F00A Tb03 2.390(7) 7_575 ?
O00B C23 1.28(6) . ?
O00B C35 1.35(6) . ?
O00C Tb03 2.320(14) 7_575 ?
O00C C00V 1.22(3) . ?
O00E C00S 1.27(2) . ?
O00F C00S 1.24(2) . ?
O00G C00Z 1.26(3) . ?
O00H C00Z 1.26(3) . ?
O00J C00V 1.24(3) . ?
O00K C012 1.27(3) . ?
O00L C00T 1.26(2) . ?
O00M C00T 1.26(2) . ?
O00N C012 1.25(3) . ?
O00P C016 1.29(4) . ?
N00Q C016 1.31(4) . ?
N00Q C019 1.42(5) . ?
N00Q C01F 1.48(4) . ?
C00S C00X 1.55(3) . ?
C00T C014 1.52(3) . ?
C00V C013 1.59(3) . ?
C00X C01G 1.58(4) . ?
C00X C01H 1.48(4) . ?
C00X C020 1.51(3) . ?
C00Z C010 1.54(3) . ?
C010 C01L 1.44(4) . ?
C010 C01V 1.46(4) . ?
C010 C023 1.59(5) . ?
C012 C018 1.55(3) . ?
C013 C01Q 1.40(4) . ?
C013 C01W 1.44(4) . ?
C013 C27 1.54(4) . ?
C014 C01B 1.49(4) . ?
C014 C01T 1.56(5) . ?
C014 C01X 1.45(5) . ?
C017 C01E 1.50(4) . ?
C018 C01J 1.51(4) . ?
C018 C01N 1.48(5) . ?
C018 C9 1.44(5) . ?
C01C C01I 1.60(4) . ?
C01C C01Z 1.54(4) . ?
C01C C021 1.53(5) . ?
C01C C3 1.49(3) . ?
C01E C024 1.49(4) . ?
C01E C17 1.44(4) . ?
C01E C23 1.68(7) . ?
C01E C35 1.58(7) . ?
O5 C3 1.33(3) . ?
O13 C35 1.10(7) . ?
O12 C23 1.22(7) . ?
C3 O4 1.14(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
Tb02 Tb01 Tb02 60.79(3) . 7_575 ?
Tb03 Tb01 Tb02 59.22(3) . 7_575 ?
Tb03 Tb01 Tb02 90.36(3) . . ?
Tb03 Tb01 Tb02 59.22(3) 7_575 . ?
Tb03 Tb01 Tb02 90.36(3) 7_575 7_575 ?
Tb03 Tb01 Tb03 61.60(4) . 7_575 ?
F005 Tb01 Tb02 32.2(2) . 7_575 ?
F005 Tb01 Tb02 85.1(2) 7_575 7_575 ?
F005 Tb01 Tb02 85.1(2) . . ?
F005 Tb01 Tb02 32.2(2) 7_575 . ?
F005 Tb01 Tb03 85.6(2) . 7_575 ?
F005 Tb01 Tb03 85.6(2) 7_575 . ?
F005 Tb01 Tb03 32.0(2) . . ?
F005 Tb01 Tb03 32.0(2) 7_575 7_575 ?
F005 Tb01 F005 97.7(4) 7_575 . ?
F005 Tb01 F006 66.0(3) . . ?
F005 Tb01 F006 66.0(3) 7_575 . ?
F005 Tb01 F009 66.6(3) . . ?
F005 Tb01 F009 66.6(3) 7_575 . ?
F005 Tb01 O00F 141.2(4) 7_575 . ?
F005 Tb01 O00F 141.2(4) . 7_575 ?
F005 Tb01 O00F 78.6(4) 7_575 7_575 ?
F005 Tb01 O00F 78.6(4) . . ?
F005 Tb01 O00H 78.3(4) . 7_575 ?
F005 Tb01 O00H 138.9(4) . . ?
F005 Tb01 O00H 138.9(4) 7_575 7_575 ?
F005 Tb01 O00H 78.3(4) 7_575 . ?
F006 Tb01 Tb02 34.36(14) . 7_575 ?
F006 Tb01 Tb02 34.36(14) . . ?
F006 Tb01 Tb03 87.4(3) . 7_575 ?
F006 Tb01 Tb03 87.4(3) . . ?
F009 Tb01 Tb02 88.1(3) . 7_575 ?
F009 Tb01 Tb02 88.1(3) . . ?
F009 Tb01 Tb03 35.11(15) . 7_575 ?
F009 Tb01 Tb03 35.11(15) . . ?
F009 Tb01 F006 104.7(5) . . ?
O00F Tb01 Tb02 161.2(3) . . ?
O00F Tb01 Tb02 106.8(3) 7_575 . ?
O00F Tb01 Tb02 161.2(3) 7_575 7_575 ?
O00F Tb01 Tb02 106.8(3) . 7_575 ?
O00F Tb01 Tb03 70.8(3) . . ?
O00F Tb01 Tb03 109.7(3) . 7_575 ?
O00F Tb01 Tb03 109.7(3) 7_575 . ?
O00F Tb01 Tb03 70.8(3) 7_575 7_575 ?
O00F Tb01 F006 139.4(3) . . ?
O00F Tb01 F006 139.4(3) 7_575 . ?
O00F Tb01 F009 76.9(4) . . ?
O00F Tb01 F009 76.9(4) 7_575 . ?
O00F Tb01 O00F 81.0(7) 7_575 . ?
O00H Tb01 Tb02 107.3(3) . 7_575 ?
O00H Tb01 Tb02 107.3(3) 7_575 . ?
O00H Tb01 Tb02 69.8(3) 7_575 7_575 ?
O00H Tb01 Tb02 69.8(3) . . ?
O00H Tb01 Tb03 106.9(3) 7_575 . ?
O00H Tb01 Tb03 106.9(3) . 7_575 ?
O00H Tb01 Tb03 160.1(3) . . ?
O00H Tb01 Tb03 160.1(3) 7_575 7_575 ?
O00H Tb01 F006 75.5(4) . . ?
O00H Tb01 F006 75.5(4) 7_575 . ?
O00H Tb01 F009 140.4(4) . . ?
O00H Tb01 F009 140.4(4) 7_575 . ?
O00H Tb01 O00F 78.7(5) . 7_575 ?
O00H Tb01 O00F 129.0(4) . . ?
O00H Tb01 O00F 78.7(5) 7_575 . ?
O00H Tb01 O00F 129.0(4) 7_575 7_575 ?
O00H Tb01 O00H 78.8(7) . 7_575 ?
Tb01 Tb02 Tb02 59.606(17) . 7_575 ?
Tb03 Tb02 Tb01 60.29(3) 7_575 . ?
Tb03 Tb02 Tb02 90.294(18) 7_575 7_575 ?
F005 Tb02 Tb01 31.8(2) 7_575 . ?
F005 Tb02 Tb02 83.7(2) 7_575 7_575 ?
F005 Tb02 Tb03 33.3(2) 7_575 7_575 ?
F005 Tb02 F006 67.2(4) 7_575 . ?
F005 Tb02 F16 64.8(3) 7_575 7_575 ?
F005 Tb02 F008 101.2(4) 7_575 . ?
F005 Tb02 O00G 75.4(4) 7_575 . ?
F005 Tb02 O00L 138.9(5) 7_575 . ?
F006 Tb02 Tb01 36.0(3) . . ?
F006 Tb02 Tb02 32.4(3) . 7_575 ?
F006 Tb02 Tb03 89.7(3) . 7_575 ?
F006 Tb02 F008 65.6(4) . . ?
F16 Tb02 Tb01 84.1(2) 7_575 . ?
F16 Tb02 Tb02 82.8(2) 7_575 7_575 ?
F16 Tb02 Tb03 33.4(2) 7_575 7_575 ?
F16 Tb02 F006 99.9(4) 7_575 . ?
F16 Tb02 F008 66.0(4) 7_575 . ?
F16 Tb02 O00G 138.2(4) 7_575 . ?
F16 Tb02 O00L 77.4(4) 7_575 . ?
F008 Tb02 Tb01 87.5(3) . . ?
F008 Tb02 Tb02 33.2(2) . 7_575 ?
F008 Tb02 Tb03 89.7(3) . 7_575 ?
O00B Tb02 Tb01 118.7(3) . . ?
O00B Tb02 Tb02 88.9(3) . 7_575 ?
O00B Tb02 Tb03 178.9(3) . 7_575 ?
O00B Tb02 F005 145.8(4) . 7_575 ?
O00B Tb02 F006 89.2(5) . . ?
O00B Tb02 F16 147.1(4) . 7_575 ?
O00B Tb02 F008 90.0(5) . . ?
O00B Tb02 O00G 74.7(5) . . ?
O00B Tb02 O00J 112.0(5) . . ?
O00B Tb02 O00L 75.0(5) . . ?
O00G Tb02 Tb01 67.4(3) . . ?
O00G Tb02 Tb02 106.0(3) . 7_575 ?
O00G Tb02 Tb03 104.8(3) . 7_575 ?
O00G Tb02 F006 74.9(4) . . ?
O00G Tb02 F008 137.7(4) . . ?
O00G Tb02 O00L 133.5(4) . . ?
O00J Tb02 Tb01 106.7(4) . . ?
O00J Tb02 Tb02 159.0(4) . 7_575 ?
O00J Tb02 Tb03 68.7(4) . 7_575 ?
O00J Tb02 F005 78.3(4) . 7_575 ?
O00J Tb02 F006 141.2(4) . . ?
O00J Tb02 F16 79.9(5) . 7_575 ?
O00J Tb02 F008 141.6(5) . . ?
O00J Tb02 O00G 79.9(5) . . ?
O00J Tb02 O00L 79.8(5) . . ?
O00L Tb02 Tb01 159.1(3) . . ?
O00L Tb02 Tb02 107.8(4) . 7_575 ?
O00L Tb02 Tb03 106.0(4) . 7_575 ?
O00L Tb02 F006 138.5(5) . . ?
O00L Tb02 F008 76.2(4) . . ?
Tb01 Tb03 Tb04 90.96(3) . . ?
Tb02 Tb03 Tb01 60.49(3) 7_575 . ?
Tb02 Tb03 Tb04 61.35(3) 7_575 . ?
F005 Tb03 Tb01 31.8(2) . . ?
F005 Tb03 Tb02 33.5(2) . 7_575 ?
F005 Tb03 Tb04 86.1(2) . . ?
F005 Tb03 F009 67.6(4) . . ?
F005 Tb03 F00A 101.6(4) . . ?
F005 Tb03 O00E 75.8(4) . . ?
F005 Tb03 O00N 137.5(4) . . ?
F005 Tb03 O4 157.6(5) . . ?
F16 Tb03 Tb01 84.6(2) . . ?
F16 Tb03 Tb02 33.9(2) . 7_575 ?
F16 Tb03 Tb04 31.3(2) . . ?
F16 Tb03 F005 65.5(3) . . ?
F16 Tb03 F009 100.6(4) . . ?
F16 Tb03 F00A 66.7(4) . . ?
F16 Tb03 O00E 139.7(4) . . ?
F16 Tb03 O00N 76.6(4) . . ?
F16 Tb03 O4 133.5(5) . . ?
F009 Tb03 Tb01 36.3(3) . . ?
F009 Tb03 Tb02 90.3(3) . 7_575 ?
F009 Tb03 Tb04 88.1(3) . . ?
F009 Tb03 F00A 64.9(4) . . ?
F009 Tb03 O4 94.2(5) . . ?
F00A Tb03 Tb01 87.4(3) . . ?
F00A Tb03 Tb02 90.5(3) . 7_575 ?
F00A Tb03 Tb04 36.3(3) . . ?
F00A Tb03 O4 80.8(5) . . ?
O00C Tb03 Tb01 104.9(4) 7_575 . ?
O00C Tb03 Tb02 68.1(4) 7_575 7_575 ?
O00C Tb03 Tb04 108.6(3) 7_575 . ?
O00C Tb03 F005 76.7(4) 7_575 . ?
O00C Tb03 F16 80.6(4) 7_575 . ?
O00C Tb03 F009 139.5(5) 7_575 . ?
O00C Tb03 F00A 144.0(4) 7_575 . ?
O00C Tb03 O00E 80.0(5) 7_575 . ?
O00C Tb03 O00N 78.9(5) 7_575 . ?
O00C Tb03 O4 114.3(6) 7_575 . ?
O00E Tb03 Tb01 66.9(3) . . ?
O00E Tb03 Tb02 105.8(4) . 7_575 ?
O00E Tb03 Tb04 157.8(3) . . ?
O00E Tb03 F009 73.4(4) . . ?
O00E Tb03 F00A 135.2(4) . . ?
O00E Tb03 O4 86.8(6) . . ?
O00N Tb03 Tb01 160.1(3) . . ?
O00N Tb03 Tb02 104.7(4) . 7_575 ?
O00N Tb03 Tb04 69.5(3) . . ?
O00N Tb03 F009 141.3(5) . . ?
O00N Tb03 F00A 79.2(5) . . ?
O00N Tb03 O00E 132.7(5) . . ?
O00N Tb03 O4 64.8(6) . . ?
O4 Tb03 Tb01 127.6(4) . . ?
O4 Tb03 Tb02 167.4(4) . 7_575 ?
O4 Tb03 Tb04 107.0(4) . . ?
Tb03 Tb04 Tb03 60.49(3) . 7_575 ?
F16 Tb04 Tb03 30.9(2) . . ?
F16 Tb04 Tb03 82.6(2) 7_575 . ?
F16 Tb04 Tb03 82.6(2) . 7_575 ?
F16 Tb04 Tb03 30.9(2) 7_575 7_575 ?
F16 Tb04 F16 92.6(4) . 7_575 ?
F16 Tb04 F008 64.0(3) 7_575 . ?
F16 Tb04 F008 64.0(3) . . ?
F16 Tb04 F00A 64.3(3) . . ?
F16 Tb04 F00A 64.3(3) 7_575 . ?
F16 Tb04 O00M 134.7(4) 7_575 7_575 ?
F16 Tb04 O00M 134.7(4) . . ?
F16 Tb04 O00M 76.8(4) . 7_575 ?
F16 Tb04 O00M 76.8(4) 7_575 . ?
F16 Tb04 O00P 133.7(2) . . ?
F16 Tb04 O00P 133.7(2) 7_575 . ?
F008 Tb04 Tb03 85.4(2) . . ?
F008 Tb04 Tb03 85.4(2) . 7_575 ?
F00A Tb04 Tb03 34.30(15) . 7_575 ?
F00A Tb04 Tb03 34.30(15) . . ?
F00A Tb04 F008 101.7(4) . . ?
O00K Tb04 Tb03 104.4(4) . 7_575 ?
O00K Tb04 Tb03 65.9(3) . . ?
O00K Tb04 Tb03 65.9(3) 7_575 7_575 ?
O00K Tb04 Tb03 104.4(4) 7_575 . ?
O00K Tb04 F16 76.5(4) 7_575 7_575 ?
O00K Tb04 F16 135.3(5) . 7_575 ?
O00K Tb04 F16 135.3(5) 7_575 . ?
O00K Tb04 F16 76.5(4) . . ?
O00K Tb04 F008 137.8(4) . . ?
O00K Tb04 F008 137.8(4) 7_575 . ?
O00K Tb04 F00A 72.0(4) . . ?
O00K Tb04 F00A 72.0(4) 7_575 . ?
O00K Tb04 O00K 81.5(9) . 7_575 ?
O00K Tb04 O00M 139.7(4) . . ?
O00K Tb04 O00M 85.5(6) 7_575 . ?
O00K Tb04 O00M 85.5(6) . 7_575 ?
O00K Tb04 O00M 139.7(4) 7_575 7_575 ?
O00K Tb04 O00P 68.7(5) 7_575 . ?
O00K Tb04 O00P 68.7(5) . . ?
O00M Tb04 Tb03 154.4(3) 7_575 7_575 ?
O00M Tb04 Tb03 104.6(3) . 7_575 ?
O00M Tb04 Tb03 104.6(3) 7_575 . ?
O00M Tb04 Tb03 154.4(3) . . ?
O00M Tb04 F008 72.0(4) 7_575 . ?
O00M Tb04 F008 72.0(4) . . ?
O00M Tb04 F00A 138.4(3) 7_575 . ?
O00M Tb04 F00A 138.4(3) . . ?
O00M Tb04 O00M 80.2(6) . 7_575 ?
O00M Tb04 O00P 71.0(5) 7_575 . ?
O00M Tb04 O00P 71.0(5) . . ?
O00P Tb04 Tb03 134.5(4) . 7_575 ?
O00P Tb04 Tb03 134.5(4) . . ?
O00P Tb04 F008 131.0(6) . . ?
O00P Tb04 F00A 127.3(6) . . ?
Tb01 F005 Tb02 116.1(4) . 7_575 ?
Tb01 F005 Tb03 116.2(4) . . ?
Tb03 F005 Tb02 113.2(4) . 7_575 ?
Tb02 F006 Tb01 109.6(3) . . ?
Tb02 F006 Tb01 109.6(3) 7_575 . ?
Tb02 F006 Tb02 115.2(5) 7_575 . ?
Tb03 F16 Tb02 112.7(4) . 7_575 ?
Tb03 F16 Tb04 117.8(4) . . ?
Tb04 F16 Tb02 117.9(4) . 7_575 ?
Tb02 F008 Tb02 113.7(5) 7_575 . ?
Tb02 F008 Tb04 110.5(4) . . ?
Tb02 F008 Tb04 110.5(4) 7_575 . ?
Tb03 F009 Tb01 108.6(4) 7_575 . ?
Tb03 F009 Tb01 108.6(4) . . ?
Tb03 F009 Tb03 115.1(5) 7_575 . ?
Tb03 F00A Tb03 115.0(5) 7_575 . ?
Tb03 F00A Tb04 109.4(3) 7_575 . ?
Tb03 F00A Tb04 109.4(3) . . ?
C23 O00B Tb02 146(3) . . ?
C35 O00B Tb02 150(3) . . ?
C00V O00C Tb03 139.5(13) . 7_575 ?
C00S O00E Tb03 138.7(13) . . ?
C00S O00F Tb01 132.5(12) . . ?
C00Z O00G Tb02 140.3(15) . . ?
C00Z O00H Tb01 137.1(14) . . ?
C00V O00J Tb02 137.7(14) . . ?
C012 O00K Tb04 139.6(14) . . ?
C00T O00L Tb02 137.0(12) . . ?
C00T O00M Tb04 139.8(12) . . ?
C012 O00N Tb03 136.0(15) . . ?
C016 O00P Tb04 123(2) . . ?
C016 N00Q C019 123(3) . . ?
C016 N00Q C01F 117(3) . . ?
C019 N00Q C01F 120(3) . . ?
O00E C00S C00X 118.2(19) . . ?
O00F C00S O00E 125.8(17) . . ?
O00F C00S C00X 116.0(19) . . ?
O00L C00T C014 118.5(18) . . ?
O00M C00T O00L 123.4(17) . . ?
O00M C00T C014 117.9(18) . . ?
O00C C00V O00J 125.7(18) . . ?
O00C C00V C013 121(2) . . ?
O00J C00V C013 114(2) . . ?
C00S C00X C01G 104(2) . . ?
C01H C00X C00S 110.4(19) . . ?
C01H C00X C01G 111(2) . . ?
C01H C00X C020 110(2) . . ?
C020 C00X C00S 114(2) . . ?
C020 C00X C01G 106(2) . . ?
O00G C00Z O00H 125(2) . . ?
O00G C00Z C010 119(2) . . ?
O00H C00Z C010 116(2) . . ?
C00Z C010 C023 103(3) . . ?
C01L C010 C00Z 116(2) . . ?
C01L C010 C01V 118(3) . . ?
C01L C010 C023 103(3) . . ?
C01V C010 C00Z 113(3) . . ?
C01V C010 C023 100(3) . . ?
O00K C012 C018 119(2) . . ?
O00N C012 O00K 124(2) . . ?
O00N C012 C018 117(2) . . ?
C01Q C013 C00V 112(2) . . ?
C01Q C013 C01W 117(3) . . ?
C01Q C013 C27 101(3) . . ?
C01W C013 C00V 112(2) . . ?
C01W C013 C27 107(3) . . ?
C27 C013 C00V 107(2) . . ?
C00T C014 C01T 105(2) . . ?
C01B C014 C00T 114.2(19) . . ?
C01B C014 C01T 107(3) . . ?
C01X C014 C00T 111(3) . . ?
C01X C014 C01B 114(3) . . ?
C01X C014 C01T 104(3) . . ?
O00P C016 N00Q 121(3) . . ?
C01J C018 C012 112(3) . . ?
C01N C018 C012 107(3) . . ?
C01N C018 C01J 109(3) . . ?
C9 C018 C012 113(3) . . ?
C9 C018 C01J 115(3) . . ?
C9 C018 C01N 100(3) . . ?
C01Z C01C C01I 112(3) . . ?
C021 C01C C01I 108(3) . . ?
C021 C01C C01Z 112(3) . . ?
C3 C01C C01I 109(3) . . ?
C3 C01C C01Z 109(3) . . ?
C3 C01C C021 105(3) . . ?
C017 C01E C23 110(3) . . ?
C017 C01E C35 111(3) . . ?
C024 C01E C017 111(3) . . ?
C024 C01E C23 86(3) . . ?
C024 C01E C35 121(4) . . ?
C17 C01E C017 114(3) . . ?
C17 C01E C024 107(3) . . ?
C17 C01E C23 125(4) . . ?
C17 C01E C35 91(3) . . ?
O00B C23 C01E 109(5) . . ?
O12 C23 O00B 128(6) . . ?
O12 C23 C01E 124(5) . . ?
O00B C35 C01E 111(4) . . ?
O13 C35 O00B 125(6) . . ?
O13 C35 C01E 124(5) . . ?
O5 C3 C01C 119(2) . . ?
O4 C3 C01C 141(3) . . ?
O4 C3 O5 100(2) . . ?
C3 O4 Tb03 140(2) . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
2 0 0 1.125
2 10 0 8.676

_platon_squeeze_details          
;
TITL pnma_a.res in Pnma
CELL   36.1910   23.7610   15.0110     90.00     90.00     90.00
SPGR Pnma
# Solvent Accessible Volume =      4776
# Electrons Found in S.A.V. =      1248
# Note: Atoms in Void as Cxxx and Qxxx all others
Q101 0.939 0.744 0.438 !       9.66 eA-3
Q102 0.414 0.754 0.438 !       8.93 eA-3
Q103 0.279 0.246 0.656 !       8.14 eA-3
Q104 0.870 0.823 0.268 !       7.87 eA-3
C105 0.486 0.748 0.406 !       6.87 eA-3
C106 0.511 0.247 0.125 !       6.49 eA-3
C107 0.970 0.768 0.437 !       6.47 eA-3
Q108 0.158 0.253 0.625 !       5.81 eA-3
C109 0.548 0.751 0.078 !       5.75 eA-3
C110 0.378 0.256 0.891 !       5.73 eA-3
Q111 0.975 0.835 0.282 !       5.21 eA-3
C112 0.096 0.750 0.328 !       5.10 eA-3
Q113 0.754 0.232 0.546 !       5.03 eA-3
C114 0.561 0.750 0.156 !       4.92 eA-3
Q115 0.976 0.673 0.220 !       4.40 eA-3
Q116 0.908 0.840 0.205 !       4.22 eA-3
C117 0.810 0.250 0.297 !       4.09 eA-3
C118 0.109 0.748 0.234 !       4.08 eA-3
Q119 0.302 0.839 0.326 !       4.05 eA-3
C120 0.335 0.250 0.484 !       3.90 eA-3
Q121 0.127 0.252 0.000 !       3.83 eA-3
C122 0.252 0.250 0.156 !       3.69 eA-3
Q123 0.646 0.751 0.094 !       3.54 eA-3
C124 0.350 0.252 0.531 !       3.40 eA-3
Q125 0.288 0.821 0.250 !       3.31 eA-3
C126 0.610 0.647 0.484 !       3.30 eA-3
Q127 0.871 0.921 0.046 !       3.26 eA-3
Q128 0.242 0.752 0.062 !       3.22 eA-3
Q129 0.233 0.250 0.625 !       3.16 eA-3
Q130 0.679 0.250 0.547 !       3.11 eA-3
C131 0.075 0.750 0.031 !       3.09 eA-3
Q132 0.345 0.665 0.297 !       3.02 eA-3
Q133 0.956 0.765 0.376 !       3.02 eA-3
Q134 0.847 0.580 0.406 !       2.97 eA-3
C135 0.910 0.250 0.594 !       2.95 eA-3
C136 0.934 0.250 0.250 !       2.91 eA-3
Q137 0.501 0.730 0.382 !       2.90 eA-3
C138 0.807 0.210 0.282 !       2.88 eA-3
Q139 0.438 0.536 0.496 !       2.87 eA-3
Q140 0.774 0.749 0.062 !       2.86 eA-3
C141 0.769 0.248 0.281 !       2.85 eA-3
C142 0.934 0.344 0.348 !       2.80 eA-3
Q143 0.631 0.250 0.828 !       2.80 eA-3
C144 0.448 0.284 0.468 !       2.79 eA-3
C145 0.093 0.674-0.002 !       2.75 eA-3
Q146 0.165 0.257 0.501 !       2.73 eA-3
C147 0.960 0.749 0.484 !       2.73 eA-3
C148 0.938 0.248 0.172 !       2.71 eA-3
Q149 0.695 0.250 0.000 !       2.70 eA-3
Q150 0.766 0.834 0.203 !       2.65 eA-3
C151 0.383 0.244 0.234 !       2.61 eA-3
Q152 0.737 0.248 0.125 !       2.52 eA-3
C153 0.819 0.268 0.237 !       2.51 eA-3
C154 0.610 0.749 0.984 !       2.45 eA-3
Q155 0.990 0.774 0.390 !       2.45 eA-3
C156 0.901 0.227 0.252 !       2.43 eA-3
C157 0.383 0.269 0.969 !       2.41 eA-3
Q158 0.883 0.726 0.468 !       2.40 eA-3
Q159 0.080 0.317 0.671 !       2.36 eA-3
C160 0.406 0.330 0.113 !       2.35 eA-3
C161 0.822 0.186 0.230 !       2.35 eA-3
C162 0.676 0.754 0.453 !       2.35 eA-3
Q163 0.352 0.742 0.403 !       2.32 eA-3
C164 0.538 0.827 0.846 !       2.30 eA-3
C165 0.966 0.251 0.141 !       2.30 eA-3
C166 0.472 0.751 0.609 !       2.29 eA-3
C167 0.046 0.747 0.031 !       2.29 eA-3
Q168 0.237 0.250 0.266 !       2.29 eA-3
Q169 0.807 0.749 0.422 !       2.29 eA-3
C170 0.725 0.252 0.375 !       2.28 eA-3
Q171 0.046 0.186 0.719 !       2.27 eA-3
C172 0.580 0.726 0.798 !       2.27 eA-3
C173 0.642 0.697 0.467 !       2.23 eA-3
C174 0.875 0.131 0.933 !       2.23 eA-3
C175 0.859 0.210 0.015 !       2.23 eA-3
C176 0.335 0.292 0.530 !       2.22 eA-3
C177 0.744 0.290 0.346 !       2.22 eA-3
C178 0.515 0.808 0.824 !       2.21 eA-3
Q179 0.304 0.749 0.891 !       2.21 eA-3
C180 0.513 0.749 0.469 !       2.20 eA-3
C181 0.456 0.252 0.485 !       2.20 eA-3
C182 0.696 0.665 0.894 !       2.19 eA-3
Q183 0.219 0.253 0.562 !       2.19 eA-3
C184 0.637 0.752 0.031 !       2.18 eA-3
Q185 0.816 0.649 0.283 !       2.18 eA-3
C186 0.126 0.587 0.049 !       2.17 eA-3
Q187 0.078 0.337 0.844 !       2.16 eA-3
C188 0.363 0.253 0.828 !       2.15 eA-3
C189 0.616 0.618 0.455 !       2.15 eA-3
Q190 0.158 0.749 0.172 !       2.14 eA-3
C191 0.086 0.675 0.313 !       2.14 eA-3
C192 0.533 0.772 0.030 !       2.12 eA-3
Q193 0.102 0.147 0.701 !       2.10 eA-3
Q194 0.806 0.750 0.687 !       2.09 eA-3
C195 0.983 0.762 0.503 !       2.08 eA-3
Q196 0.532 0.229 0.142 !       2.08 eA-3
C197 0.143 0.663 0.718 !       2.07 eA-3
Q198 0.524 0.336 0.340 !       2.06 eA-3
Q199 0.835 0.796 0.221 !       2.06 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.213 0.422 2386 624 ' '
2 0.500 0.235 0.001 2386 624 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
