# Electronic Supplementary Material (ESI) for RSC Advances.
# 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. 
# 
#######################################################################

data_Yb_pta3_Mephen
_database_code_depnum_ccdc_archive 'CCDC 1983885'
loop_
_audit_author_name
_audit_author_address
'Beatriz Gil Hernandez'
;University of La Laguna
Spain
;
_audit_update_record             
;
2020-02-13 deposited with the CCDC.	2020-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H28 F9 N2 O6 Yb'
_chemical_formula_weight         1012.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -7.2108 4.4329 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.1647(3)
_cell_length_b                   37.6790(9)
_cell_length_c                   10.9281(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.586(2)
_cell_angle_gamma                90
_cell_volume                     4183.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    10623
_cell_measurement_theta_min      3.5920
_cell_measurement_theta_max      73.4140

_exptl_crystal_description       prismatic
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_F_000             1996
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    4.927
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.66889
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29578
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.214
_diffrn_reflns_theta_max         73.870
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8356
_reflns_number_gt                7347
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;

_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;

_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;

_computing_structure_solution    'SHELX-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0273P)²+12.6982P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8356
_refine_ls_number_parameters     551
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0600
_refine_ls_wR_factor_ref         0.1290
_refine_ls_wR_factor_gt          0.1247
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_restrained_S_all      1.146
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Yb1 Yb 0.55541(3) 0.12649(2) 0.43625(3) 0.05584(11) Uani 1 1 d . . . . .
F1B F 0.8194(7) 0.25783(16) 0.4197(10) 0.221(5) Uani 1 1 d . . . . .
F1C F 0.8181(9) 0.1198(3) -0.0056(6) 0.224(5) Uani 1 1 d . . . . .
F1D F 0.8759(6) 0.03809(19) 0.7345(8) 0.194(4) Uani 1 1 d . . . . .
O1B O 0.6936(4) 0.17494(11) 0.4645(4) 0.0691(11) Uani 1 1 d . . . . .
O1C O 0.7082(4) 0.12199(13) 0.2879(4) 0.0757(12) Uani 1 1 d . . . . .
O1D O 0.7229(4) 0.10045(11) 0.5475(4) 0.0660(11) Uani 1 1 d . . . . .
N1A N 0.5149(6) 0.15035(14) 0.6444(5) 0.0662(13) Uani 1 1 d . . . . .
C1A C 0.6136(9) 0.1590(2) 0.7192(7) 0.090(2) Uani 1 1 d . . . . .
H1A H 0.698624 0.156034 0.691433 0.107 Uiso 1 1 calc R U . . .
C1B C 0.8201(8) 0.2262(2) 0.4511(11) 0.106(3) Uani 1 1 d . . . . .
C1C C 0.8272(12) 0.1266(5) 0.1104(10) 0.137(5) Uani 1 1 d . . . . .
C1D C 0.8645(10) 0.0678(3) 0.6765(11) 0.112(3) Uani 1 1 d . . . . .
F2B F 0.9282(6) 0.2135(2) 0.4059(10) 0.200(4) Uani 1 1 d . . . . .
F2C F 0.8602(10) 0.1578(3) 0.1255(12) 0.250(7) Uani 1 1 d . . . . .
F2D F 0.9570(5) 0.06746(17) 0.5908(8) 0.151(3) Uani 1 1 d . . . . .
O2B O 0.4702(4) 0.17125(10) 0.3177(4) 0.0620(10) Uani 1 1 d . . . . .
O2C O 0.4569(4) 0.09725(12) 0.2768(4) 0.0703(11) Uani 1 1 d . . . . .
O2D O 0.4719(4) 0.07607(11) 0.5156(4) 0.0678(11) Uani 1 1 d . . . . .
N2A N 0.3169(5) 0.13588(14) 0.4859(6) 0.0682(14) Uani 1 1 d . . . . .
C2A C 0.5993(14) 0.1722(3) 0.8365(9) 0.120(4) Uani 1 1 d . . . . .
H2A H 0.672525 0.177396 0.886236 0.144 Uiso 1 1 calc R U . . .
C2B C 0.7026(6) 0.20395(17) 0.4091(7) 0.0662(16) Uani 1 1 d . . . . .
C2C C 0.6983(9) 0.1174(2) 0.1763(7) 0.088(2) Uani 1 1 d . . . . .
C2D C 0.7279(7) 0.07408(18) 0.6171(7) 0.0712(17) Uani 1 1 d . . . . .
F3B F 0.8476(10) 0.2241(3) 0.5637(8) 0.212(5) Uani 1 1 d . . . . .
F3C F 0.9187(8) 0.1054(3) 0.1503(8) 0.220(5) Uani 1 1 d . . . . .
F3D F 0.8977(7) 0.0943(2) 0.7471(7) 0.166(3) Uani 1 1 d . . . . .
C3A C 0.4786(16) 0.1773(3) 0.8761(9) 0.128(4) Uani 1 1 d . . . . .
H3A H 0.466925 0.186484 0.953990 0.154 Uiso 1 1 calc R U . . .
C3B C 0.6209(6) 0.21812(17) 0.3201(6) 0.0687(17) Uani 1 1 d . . . . .
H3B H 0.644575 0.239394 0.283648 0.082 Uiso 1 1 calc R U . . .
C3C C 0.5899(10) 0.1055(2) 0.1086(7) 0.094(3) Uani 1 1 d . . . . .
H3C H 0.594857 0.104604 0.023813 0.113 Uiso 1 1 calc R U . . .
C3D C 0.6297(7) 0.05090(19) 0.6452(7) 0.080(2) Uani 1 1 d . . . . .
H3D H 0.647651 0.033135 0.702351 0.096 Uiso 1 1 calc R U . . .
C4A C 0.3687(11) 0.1690(2) 0.8017(9) 0.101(3) Uani 1 1 d . . . . .
C4B C 0.5021(6) 0.20166(16) 0.2818(6) 0.0578(13) Uani 1 1 d . . . . .
C4C C 0.4720(8) 0.09475(18) 0.1632(7) 0.0753(19) Uani 1 1 d . . . . .
C4D C 0.5027(6) 0.05281(16) 0.5913(6) 0.0628(15) Uani 1 1 d . . . . .
C5A C 0.2389(16) 0.1732(4) 0.8372(12) 0.152(6) Uani 1 1 d . . . . .
H5A H 0.223041 0.181008 0.916203 0.183 Uiso 1 1 calc R U . . .
C5B C 0.4060(6) 0.22117(16) 0.2019(5) 0.0589(14) Uani 1 1 d . . . . .
C5C C 0.3623(10) 0.0783(2) 0.0892(7) 0.091(2) Uani 1 1 d . . . . .
C5D C 0.3990(7) 0.02612(17) 0.6212(8) 0.0749(19) Uani 1 1 d . . . . .
C6A C 0.1368(12) 0.1666(3) 0.7615(12) 0.128(5) Uani 1 1 d . . . . .
C6B C 0.2733(7) 0.2132(2) 0.2102(7) 0.0776(19) Uani 1 1 d . . . . .
H6B H 0.246511 0.195465 0.263209 0.093 Uiso 1 1 calc R U . . .
C6C C 0.2704(10) 0.0578(3) 0.1492(9) 0.108(3) Uani 1 1 d . . . . .
H6C H 0.278309 0.054728 0.233537 0.130 Uiso 1 1 calc R U . . .
C6D C 0.2805(8) 0.0286(2) 0.5620(10) 0.106(3) Uani 1 1 d . . . . .
H6D H 0.265208 0.046230 0.503932 0.127 Uiso 1 1 calc R U . . .
C7A C 0.1560(9) 0.1525(2) 0.6382(10) 0.103(3) Uani 1 1 d . . . . .
C7B C 0.1813(8) 0.2314(2) 0.1401(8) 0.097(3) Uani 1 1 d . . . . .
H7B H 0.092482 0.226068 0.147004 0.116 Uiso 1 1 calc R U . . .
C7C C 0.1675(13) 0.0420(3) 0.0847(13) 0.150(5) Uani 1 1 d . . . . .
H7C H 0.107573 0.027686 0.124559 0.180 Uiso 1 1 calc R U . . .
C7D C 0.1815(10) 0.0044(3) 0.5890(14) 0.142(5) Uani 1 1 d . . . . .
H7D H 0.099327 0.006443 0.550141 0.171 Uiso 1 1 calc R U . . .
C8A C 0.0591(10) 0.1450(3) 0.5551(13) 0.120(4) Uani 1 1 d . . . . .
H8A H -0.027942 0.147914 0.577333 0.144 Uiso 1 1 calc R U . . .
C8B C 0.2186(9) 0.2572(2) 0.0609(8) 0.092(2) Uani 1 1 d . . . . .
H8B H 0.155429 0.269321 0.014085 0.111 Uiso 1 1 calc R U . . .
C8C C 0.1550(18) 0.0477(4) -0.0409(15) 0.177(7) Uani 1 1 d . . . . .
H8C H 0.085995 0.037197 -0.085298 0.213 Uiso 1 1 calc R U . . .
C8D C 0.2027(12) -0.0214(3) 0.6684(16) 0.152(6) Uani 1 1 d . . . . .
H8D H 0.137195 -0.038013 0.682406 0.182 Uiso 1 1 calc R U . . .
C9A C 0.0842(8) 0.1332(2) 0.4388(11) 0.104(3) Uani 1 1 d . . . . .
H9A H 0.016368 0.128030 0.382742 0.125 Uiso 1 1 calc R U . . .
C9B C 0.3472(9) 0.26504(18) 0.0503(6) 0.080(2) Uani 1 1 d . . . . .
H9B H 0.372438 0.282281 -0.005230 0.096 Uiso 1 1 calc R U . . .
C9C C 0.2437(18) 0.0688(4) -0.1000(13) 0.171(7) Uani 1 1 d . . . . .
H9C H 0.232392 0.073128 -0.183436 0.205 Uiso 1 1 calc R U . . .
C9D C 0.3176(12) -0.0236(3) 0.7286(17) 0.184(8) Uani 1 1 d . . . . .
H9D H 0.331031 -0.041329 0.786983 0.221 Uiso 1 1 calc R U . . .
C10A C 0.2197(7) 0.1291(2) 0.4082(9) 0.089(2) Uani 1 1 d . . . . .
H10A H 0.239391 0.121442 0.329903 0.107 Uiso 1 1 calc R U . . .
C10B C 0.4430(7) 0.24757(17) 0.1219(6) 0.0672(16) Uani 1 1 d . . . . .
H10B H 0.531254 0.253646 0.115760 0.081 Uiso 1 1 calc R U . . .
C10C C 0.3486(12) 0.0835(3) -0.0367(8) 0.126(4) Uani 1 1 d . . . . .
H10C H 0.410489 0.096795 -0.077762 0.151 Uiso 1 1 calc R U . . .
C10D C 0.4184(9) 0.0004(3) 0.7051(13) 0.151(6) Uani 1 1 d . . . . .
H10D H 0.498775 -0.001437 0.747325 0.181 Uiso 1 1 calc R U . . .
C11A C 0.2878(7) 0.14731(17) 0.6007(7) 0.075(2) Uani 1 1 d . . . . .
C12A C 0.3940(8) 0.15504(17) 0.6829(7) 0.0737(19) Uani 1 1 d . . . . .
C13A C 0.0109(16) 0.1766(4) 0.8180(17) 0.255(11) Uani 1 1 d . . . . .
H13A H -0.024077 0.197440 0.778125 0.383 Uiso 1 1 calc R U . . .
H13B H 0.026327 0.181508 0.903378 0.383 Uiso 1 1 calc R U . . .
H13C H -0.050880 0.157491 0.808824 0.383 Uiso 1 1 calc R 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
Yb1 O2D 2.263(4) . ?
Yb1 O2C 2.271(4) . ?
Yb1 O1C 2.282(4) . ?
Yb1 O2B 2.283(4) . ?
Yb1 O1D 2.286(4) . ?
Yb1 O1B 2.319(4) . ?
Yb1 N1A 2.491(5) . ?
Yb1 N2A 2.524(5) . ?
F1B C1B 1.239(10) . ?
F1C C1C 1.295(14) . ?
F1D C1D 1.291(10) . ?
O1B C2B 1.254(7) . ?
O1C C2C 1.234(9) . ?
O1D C2D 1.251(8) . ?
N1A C1A 1.317(9) . ?
N1A C12A 1.322(9) . ?
C1A C2A 1.387(12) . ?
C1A H1A 0.9300 . ?
C1B F3B 1.257(12) . ?
C1B F2B 1.308(13) . ?
C1B C2B 1.521(10) . ?
C1C F2C 1.233(17) . ?
C1C F3C 1.293(14) . ?
C1C C2C 1.552(13) . ?
C1D F3D 1.300(12) . ?
C1D F2D 1.346(13) . ?
C1D C2D 1.534(10) . ?
O2B C4B 1.257(7) . ?
O2C C4C 1.259(8) . ?
O2D C4D 1.240(7) . ?
N2A C10A 1.310(9) . ?
N2A C11A 1.366(9) . ?
C2A C3A 1.325(16) . ?
C2A H2A 0.9300 . ?
C2B C3B 1.369(9) . ?
C2C C3C 1.384(12) . ?
C2D C3D 1.368(9) . ?
C3A C4A 1.399(15) . ?
C3A H3A 0.9300 . ?
C3B C4B 1.410(8) . ?
C3B H3B 0.9300 . ?
C3C C4C 1.413(11) . ?
C3C H3C 0.9300 . ?
C3D C4D 1.406(9) . ?
C3D H3D 0.9300 . ?
C4A C5A 1.395(16) . ?
C4A C12A 1.429(11) . ?
C4B C5B 1.487(8) . ?
C4C C5C 1.493(11) . ?
C4D C5D 1.500(9) . ?
C5A C6A 1.333(18) . ?
C5A H5A 0.9300 . ?
C5B C10B 1.384(9) . ?
C5B C6B 1.387(9) . ?
C5C C6C 1.391(13) . ?
C5C C10C 1.393(12) . ?
C5D C10D 1.346(11) . ?
C5D C6D 1.354(11) . ?
C6A C7A 1.466(16) . ?
C6A C13A 1.485(15) . ?
C6B C7B 1.376(10) . ?
C6B H6B 0.9300 . ?
C6C C7C 1.380(13) . ?
C6C H6C 0.9300 . ?
C6D C7D 1.395(12) . ?
C6D H6D 0.9300 . ?
C7A C8A 1.352(15) . ?
C7A C11A 1.425(10) . ?
C7B C8B 1.362(12) . ?
C7B H7B 0.9300 . ?
C7C C8C 1.392(18) . ?
C7C H7C 0.9300 . ?
C7D C8D 1.316(17) . ?
C7D H7D 0.9300 . ?
C8A C9A 1.377(15) . ?
C8A H8A 0.9300 . ?
C8B C9B 1.349(11) . ?
C8B H8B 0.9300 . ?
C8C C9C 1.38(2) . ?
C8C H8C 0.9300 . ?
C8D C9D 1.327(17) . ?
C8D H8D 0.9300 . ?
C9A C10A 1.435(11) . ?
C9A H9A 0.9300 . ?
C9B C10B 1.396(9) . ?
C9B H9B 0.9300 . ?
C9C C10C 1.371(16) . ?
C9C H9C 0.9300 . ?
C9D C10D 1.396(13) . ?
C9D H9D 0.9300 . ?
C10A H10A 0.9300 . ?
C10B H10B 0.9300 . ?
C10C H10C 0.9300 . ?
C10D H10D 0.9300 . ?
C11A C12A 1.416(11) . ?
C13A H13A 0.9600 . ?
C13A H13B 0.9600 . ?
C13A H13C 0.9600 . ?

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
O2D Yb1 O2C 74.02(17) . . ?
O2D Yb1 O1C 118.68(17) . . ?
O2C Yb1 O1C 73.35(17) . . ?
O2D Yb1 O2B 134.19(15) . . ?
O2C Yb1 O2B 76.74(16) . . ?
O1C Yb1 O2B 84.65(16) . . ?
O2D Yb1 O1D 73.61(15) . . ?
O2C Yb1 O1D 120.41(16) . . ?
O1C Yb1 O1D 80.46(17) . . ?
O2B Yb1 O1D 152.17(15) . . ?
O2D Yb1 O1B 147.37(16) . . ?
O2C Yb1 O1B 137.45(17) . . ?
O1C Yb1 O1B 74.41(18) . . ?
O2B Yb1 O1B 73.30(15) . . ?
O1D Yb1 O1B 80.08(15) . . ?
O2D Yb1 N1A 83.09(17) . . ?
O2C Yb1 N1A 142.68(18) . . ?
O1C Yb1 N1A 143.94(18) . . ?
O2B Yb1 N1A 100.48(17) . . ?
O1D Yb1 N1A 78.97(18) . . ?
O1B Yb1 N1A 73.10(17) . . ?
O2D Yb1 N2A 70.26(16) . . ?
O2C Yb1 N2A 80.05(18) . . ?
O1C Yb1 N2A 147.14(18) . . ?
O2B Yb1 N2A 70.55(16) . . ?
O1D Yb1 N2A 130.65(17) . . ?
O1B Yb1 N2A 116.29(17) . . ?
N1A Yb1 N2A 64.46(19) . . ?
C2B O1B Yb1 132.4(4) . . ?
C2C O1C Yb1 132.4(5) . . ?
C2D O1D Yb1 132.9(4) . . ?
C1A N1A C12A 117.9(7) . . ?
C1A N1A Yb1 120.9(5) . . ?
C12A N1A Yb1 121.2(5) . . ?
N1A C1A C2A 124.3(10) . . ?
N1A C1A H1A 117.8 . . ?
C2A C1A H1A 117.8 . . ?
F1B C1B F3B 109.5(11) . . ?
F1B C1B F2B 104.2(10) . . ?
F3B C1B F2B 100.3(9) . . ?
F1B C1B C2B 116.7(7) . . ?
F3B C1B C2B 114.3(8) . . ?
F2B C1B C2B 110.2(9) . . ?
F2C C1C F3C 110.8(15) . . ?
F2C C1C F1C 109.3(12) . . ?
F3C C1C F1C 103.9(13) . . ?
F2C C1C C2C 112.4(11) . . ?
F3C C1C C2C 108.3(10) . . ?
F1C C1C C2C 111.8(12) . . ?
F1D C1D F3D 110.8(10) . . ?
F1D C1D F2D 106.1(10) . . ?
F3D C1D F2D 104.2(8) . . ?
F1D C1D C2D 114.2(7) . . ?
F3D C1D C2D 110.5(9) . . ?
F2D C1D C2D 110.4(9) . . ?
C4B O2B Yb1 138.9(4) . . ?
C4C O2C Yb1 136.9(5) . . ?
C4D O2D Yb1 139.3(4) . . ?
C10A N2A C11A 118.5(7) . . ?
C10A N2A Yb1 123.0(6) . . ?
C11A N2A Yb1 118.4(5) . . ?
C3A C2A C1A 118.4(11) . . ?
C3A C2A H2A 120.8 . . ?
C1A C2A H2A 120.8 . . ?
O1B C2B C3B 129.2(6) . . ?
O1B C2B C1B 113.8(6) . . ?
C3B C2B C1B 117.0(6) . . ?
O1C C2C C3C 128.0(8) . . ?
O1C C2C C1C 112.4(9) . . ?
C3C C2C C1C 119.6(8) . . ?
O1D C2D C3D 128.8(6) . . ?
O1D C2D C1D 113.6(6) . . ?
C3D C2D C1D 117.7(6) . . ?
C2A C3A C4A 120.6(9) . . ?
C2A C3A H3A 119.7 . . ?
C4A C3A H3A 119.7 . . ?
C2B C3B C4B 122.4(6) . . ?
C2B C3B H3B 118.8 . . ?
C4B C3B H3B 118.8 . . ?
C2C C3C C4C 122.6(7) . . ?
C2C C3C H3C 118.7 . . ?
C4C C3C H3C 118.7 . . ?
C2D C3D C4D 122.7(6) . . ?
C2D C3D H3D 118.6 . . ?
C4D C3D H3D 118.6 . . ?
C5A C4A C3A 124.0(11) . . ?
C5A C4A C12A 119.4(11) . . ?
C3A C4A C12A 116.7(9) . . ?
O2B C4B C3B 122.3(6) . . ?
O2B C4B C5B 117.6(5) . . ?
C3B C4B C5B 120.0(5) . . ?
O2C C4C C3C 121.5(7) . . ?
O2C C4C C5C 117.1(7) . . ?
C3C C4C C5C 121.3(7) . . ?
O2D C4D C3D 121.9(6) . . ?
O2D C4D C5D 116.9(6) . . ?
C3D C4D C5D 121.1(6) . . ?
C6A C5A C4A 122.1(12) . . ?
C6A C5A H5A 118.9 . . ?
C4A C5A H5A 118.9 . . ?
C10B C5B C6B 118.6(6) . . ?
C10B C5B C4B 122.7(6) . . ?
C6B C5B C4B 118.6(6) . . ?
C6C C5C C10C 119.5(9) . . ?
C6C C5C C4C 118.5(8) . . ?
C10C C5C C4C 122.0(10) . . ?
C10D C5D C6D 119.1(8) . . ?
C10D C5D C4D 122.8(8) . . ?
C6D C5D C4D 118.1(7) . . ?
C5A C6A C7A 121.1(10) . . ?
C5A C6A C13A 111.0(14) . . ?
C7A C6A C13A 127.8(15) . . ?
C7B C6B C5B 120.2(7) . . ?
C7B C6B H6B 119.9 . . ?
C5B C6B H6B 119.9 . . ?
C7C C6C C5C 120.6(10) . . ?
C7C C6C H6C 119.7 . . ?
C5C C6C H6C 119.7 . . ?
C5D C6D C7D 119.4(10) . . ?
C5D C6D H6D 120.3 . . ?
C7D C6D H6D 120.3 . . ?
C8A C7A C11A 116.8(10) . . ?
C8A C7A C6A 125.4(10) . . ?
C11A C7A C6A 117.7(10) . . ?
C8B C7B C6B 120.8(8) . . ?
C8B C7B H7B 119.6 . . ?
C6B C7B H7B 119.6 . . ?
C6C C7C C8C 118.9(14) . . ?
C6C C7C H7C 120.5 . . ?
C8C C7C H7C 120.5 . . ?
C8D C7D C6D 121.0(11) . . ?
C8D C7D H7D 119.5 . . ?
C6D C7D H7D 119.5 . . ?
C7A C8A C9A 122.5(9) . . ?
C7A C8A H8A 118.8 . . ?
C9A C8A H8A 118.7 . . ?
C9B C8B C7B 119.9(7) . . ?
C9B C8B H8B 120.0 . . ?
C7B C8B H8B 120.0 . . ?
C9C C8C C7C 120.6(14) . . ?
C9C C8C H8C 119.7 . . ?
C7C C8C H8C 119.7 . . ?
C7D C8D C9D 120.0(10) . . ?
C7D C8D H8D 120.0 . . ?
C9D C8D H8D 120.0 . . ?
C8A C9A C10A 117.0(9) . . ?
C8A C9A H9A 121.5 . . ?
C10A C9A H9A 121.5 . . ?
C8B C9B C10B 120.7(7) . . ?
C8B C9B H9B 119.6 . . ?
C10B C9B H9B 119.6 . . ?
C10C C9C C8C 120.4(13) . . ?
C10C C9C H9C 119.8 . . ?
C8C C9C H9C 119.8 . . ?
C8D C9D C10D 120.5(11) . . ?
C8D C9D H9D 119.8 . . ?
C10D C9D H9D 119.8 . . ?
N2A C10A C9A 122.6(9) . . ?
N2A C10A H10A 118.7 . . ?
C9A C10A H10A 118.7 . . ?
C5B C10B C9B 119.7(7) . . ?
C5B C10B H10B 120.2 . . ?
C9B C10B H10B 120.2 . . ?
C9C C10C C5C 119.8(12) . . ?
C9C C10C H10C 120.1 . . ?
C5C C10C H10C 120.1 . . ?
C5D C10D C9D 119.9(11) . . ?
C5D C10D H10D 120.0 . . ?
C9D C10D H10D 120.0 . . ?
N2A C11A C12A 117.8(6) . . ?
N2A C11A C7A 122.5(9) . . ?
C12A C11A C7A 119.7(8) . . ?
N1A C12A C11A 118.0(6) . . ?
N1A C12A C4A 122.0(8) . . ?
C11A C12A C4A 119.9(8) . . ?
C6A C13A H13A 109.5 . . ?
C6A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C6A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?

_refine_diff_density_max         0.635
_refine_diff_density_min         -1.393
_refine_diff_density_rms         0.076

####################################################################### 
# 
# 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_Yb_(pta)3_pyz
_database_code_depnum_ccdc_archive 'CCDC 1983886'
loop_
_audit_author_name
_audit_author_address
'Beatriz Gil Hernandez'
;University of La Laguna
Spain
;
_audit_update_record             
;
2020-02-13 deposited with the CCDC.	2020-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H26 F9 N4 O6 Yb'
_chemical_formula_weight         1050.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -7.2108 4.4329 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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.
;

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'

_cell_length_a                   21.3482(3)
_cell_length_b                   10.96337(12)
_cell_length_c                   18.2233(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4265.12(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    33568
_cell_measurement_theta_min      4.4820
_cell_measurement_theta_max      72.6150

_exptl_crystal_description       massive
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_F_000             2068
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.287
_exptl_crystal_size_min          0.236
_exptl_absorpt_coefficient_mu    4.874
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.298
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5953
_diffrn_reflns_number            61621
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         4.142
_diffrn_reflns_theta_max         67.054
_diffrn_reflns_theta_full        67.054
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7614
_reflns_number_gt                7493
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.933
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0608P)²+1.5864P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3525 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.027(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7614
_refine_ls_number_parameters     577
_refine_ls_number_restraints     127
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0329
_refine_ls_wR_factor_ref         0.0930
_refine_ls_wR_factor_gt          0.0925
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Yb01 Yb 0.62134(2) 0.76921(2) 0.39858(4) 0.06513(12) Uani 1 1 d . . . . .
F1B F 0.8509(4) 0.5614(9) 0.3129(6) 0.186(4) Uani 1 1 d . . . . .
F1C F 0.4733(5) 1.0786(6) 0.2251(6) 0.224(6) Uani 1 1 d . . . . .
F1D F 0.6482(6) 1.0691(8) 0.6475(4) 0.200(5) Uani 1 1 d . . . . .
O1B O 0.6965(3) 0.6527(5) 0.3442(3) 0.0867(14) Uani 1 1 d . . . . .
O1C O 0.5765(2) 0.9282(4) 0.3375(3) 0.0721(11) Uani 1 1 d . . . . .
O1D O 0.6171(2) 0.9166(5) 0.4874(3) 0.0807(14) Uani 1 1 d . . . . .
N1A N 0.5137(3) 0.7663(7) 0.4544(4) 0.0880(18) Uani 1 1 d . U . . .
C1A C 0.4822(4) 0.8704(10) 0.4664(6) 0.109(3) Uani 1 1 d . U . . .
H1A H 0.499428 0.943182 0.449602 0.131 Uiso 1 1 calc R U . . .
C1B C 0.7904(6) 0.5488(12) 0.3267(7) 0.123(4) Uani 1 1 d . . . . .
C1C C 0.5156(4) 1.0654(7) 0.2720(6) 0.096(2) Uani 1 1 d . . . . .
C1D C 0.6322(6) 1.0576(9) 0.5808(5) 0.107(3) Uani 1 1 d . . . . .
F2B F 0.7695(4) 0.4894(7) 0.2711(5) 0.162(3) Uani 1 1 d . . . . .
F2C F 0.5607(4) 1.1370(6) 0.2621(8) 0.205(5) Uani 1 1 d . . . . .
F2D F 0.6574(5) 1.1445(6) 0.5415(5) 0.164(3) Uani 1 1 d . . . . .
O2B O 0.7041(2) 0.8926(5) 0.3757(3) 0.0832(13) Uani 1 1 d . . . . .
O2C O 0.5709(2) 0.6908(4) 0.2993(3) 0.0788(12) Uani 1 1 d . . . . .
O2D O 0.6774(2) 0.6994(4) 0.4952(2) 0.0729(11) Uani 1 1 d . . . . .
N2A N 0.5807(4) 0.5620(6) 0.4302(4) 0.0934(19) Uani 1 1 d . U . . .
C2A C 0.4239(5) 0.8747(15) 0.5032(7) 0.136(4) Uani 1 1 d . U . . .
H2A H 0.402773 0.947712 0.510951 0.163 Uiso 1 1 calc R U . . .
C2B C 0.7566(4) 0.6677(9) 0.3405(4) 0.091(2) Uani 1 1 d . . . . .
C2C C 0.5357(3) 0.9353(6) 0.2881(4) 0.0693(14) Uani 1 1 d . . . . .
C2D C 0.6439(4) 0.9322(7) 0.5457(4) 0.0764(16) Uani 1 1 d . . . . .
F3B F 0.7883(6) 0.4793(9) 0.3843(7) 0.233(6) Uani 1 1 d . . . . .
F3C F 0.4901(5) 1.1152(7) 0.3297(6) 0.193(4) Uani 1 1 d . . . . .
F3D F 0.5705(4) 1.0844(7) 0.5792(4) 0.154(3) Uani 1 1 d . . . . .
N3A N 0.3569(7) 0.5447(19) 0.5861(8) 0.209(8) Uani 1 1 d . U . . .
C3A C 0.4005(6) 0.7659(19) 0.5269(9) 0.160(7) Uani 1 1 d . U . . .
H3A H 0.361832 0.764691 0.550383 0.192 Uiso 1 1 calc R U . . .
C3B C 0.7912(5) 0.7711(9) 0.3501(6) 0.099(3) Uani 1 1 d . . . . .
H3B H 0.834569 0.766893 0.346308 0.118 Uiso 1 1 calc R U . . .
C3C C 0.5089(3) 0.8428(6) 0.2500(4) 0.0802(18) Uani 1 1 d . . . . .
H3C H 0.477360 0.861636 0.216625 0.096 Uiso 1 1 calc R U . . .
C3D C 0.6826(4) 0.8533(7) 0.5838(4) 0.090(2) Uani 1 1 d . . . . .
H3D H 0.699461 0.877076 0.628612 0.108 Uiso 1 1 calc R U . . .
N4A N 0.4273(9) 0.3261(15) 0.5614(7) 0.210(7) Uani 1 1 d . U . . .
C4A C 0.4317(6) 0.6598(15) 0.5172(6) 0.132(4) Uani 1 1 d . U . . .
C4B C 0.7625(3) 0.8855(8) 0.3657(4) 0.0839(19) Uani 1 1 d . . . . .
C4C C 0.5263(3) 0.7201(5) 0.2583(4) 0.0680(15) Uani 1 1 d . . . . .
C4D C 0.6968(3) 0.7367(6) 0.5551(4) 0.0685(15) Uani 1 1 d . . . . .
C5A C 0.4078(8) 0.548(2) 0.5464(8) 0.163(7) Uani 1 1 d . U . . .
C5B C 0.7993(4) 0.9969(9) 0.3734(4) 0.090(2) Uani 1 1 d . . . . .
C5C C 0.4933(4) 0.6201(6) 0.2193(3) 0.0749(16) Uani 1 1 d . . . . .
C5D C 0.7354(3) 0.6494(7) 0.6008(3) 0.0739(16) Uani 1 1 d . . . . .
C6A C 0.4415(9) 0.4404(16) 0.5338(8) 0.160(7) Uani 1 1 d . U . . .
C6B C 0.7733(4) 1.0934(9) 0.4081(7) 0.108(3) Uani 1 1 d . . . . .
H6B H 0.733175 1.085821 0.427366 0.130 Uiso 1 1 calc R U . . .
C6C C 0.5192(4) 0.5047(7) 0.2206(4) 0.088(2) Uani 1 1 d . . . . .
H6C H 0.557037 0.491807 0.244740 0.106 Uiso 1 1 calc R U . . .
C6D C 0.7497(5) 0.5401(9) 0.5698(5) 0.107(3) Uani 1 1 d . . . . .
H6D H 0.736874 0.522769 0.522145 0.129 Uiso 1 1 calc R U . . .
C7A C 0.4999(7) 0.4405(12) 0.4905(7) 0.141(5) Uani 1 1 d . U . . .
C7B C 0.8040(5) 1.2006(11) 0.4156(8) 0.131(4) Uani 1 1 d . . . . .
H7B H 0.784619 1.265157 0.439631 0.157 Uiso 1 1 calc R U . . .
C7C C 0.4892(6) 0.4075(8) 0.1861(5) 0.109(3) Uani 1 1 d . . . . .
H7C H 0.506953 0.330090 0.187341 0.130 Uiso 1 1 calc R U . . .
C7D C 0.7829(7) 0.4557(11) 0.6090(6) 0.148(5) Uani 1 1 d . . . . .
H7D H 0.792141 0.381154 0.587213 0.178 Uiso 1 1 calc R U . . .
C8A C 0.5368(10) 0.3347(12) 0.4706(9) 0.170(8) Uani 1 1 d . U . . .
H8A H 0.523136 0.257368 0.484196 0.204 Uiso 1 1 calc R U . . .
C8B C 0.8625(6) 1.2151(13) 0.3887(16) 0.135(6) Uani 1 1 d . . . . .
H8B H 0.883103 1.289279 0.394471 0.163 Uiso 1 1 calc R U . . .
C8C C 0.4340(6) 0.4259(10) 0.1508(5) 0.117(3) Uani 1 1 d . . . . .
H8C H 0.413988 0.361205 0.127527 0.140 Uiso 1 1 calc R U . . .
C8D C 0.8026(6) 0.4764(11) 0.6781(6) 0.135(4) Uani 1 1 d . . . . .
H8D H 0.825250 0.417244 0.703296 0.162 Uiso 1 1 calc R U . . .
C9A C 0.5896(9) 0.3463(11) 0.4335(9) 0.154(6) Uani 1 1 d . U . . .
H9A H 0.612306 0.277351 0.420051 0.185 Uiso 1 1 calc R U . . .
C9B C 0.8909(5) 1.1237(14) 0.3538(7) 0.119(4) Uani 1 1 d . . . . .
H9B H 0.930784 1.135162 0.334580 0.143 Uiso 1 1 calc R U . . .
C9C C 0.4080(6) 0.5397(12) 0.1495(6) 0.120(4) Uani 1 1 d . . . . .
H9C H 0.369893 0.551568 0.125765 0.144 Uiso 1 1 calc R U . . .
C9D C 0.7891(5) 0.5850(12) 0.7105(5) 0.117(3) Uani 1 1 d . . . . .
H9D H 0.803108 0.602525 0.757621 0.141 Uiso 1 1 calc R U . . .
C10A C 0.6108(6) 0.4589(8) 0.4151(6) 0.118(4) Uani 1 1 d . U . . .
H10A H 0.648720 0.464240 0.390247 0.141 Uiso 1 1 calc R U . . .
C10B C 0.8608(4) 1.0091(13) 0.3458(5) 0.111(3) Uani 1 1 d . . . . .
H10B H 0.880975 0.944031 0.323081 0.133 Uiso 1 1 calc R U . . .
C10C C 0.4370(4) 0.6368(9) 0.1826(4) 0.096(2) Uani 1 1 d . . . . .
H10C H 0.418906 0.713867 0.180527 0.115 Uiso 1 1 calc R U . . .
C10D C 0.7536(4) 0.6697(9) 0.6708(4) 0.092(2) Uani 1 1 d . . . . .
H10D H 0.742057 0.742341 0.693384 0.110 Uiso 1 1 calc R U . . .
C11A C 0.5253(5) 0.5504(9) 0.4655(5) 0.108(3) Uani 1 1 d . U . . .
C12A C 0.4891(4) 0.6610(11) 0.4797(5) 0.103(3) Uani 1 1 d . U . . .
C13A C 0.3418(13) 0.435(3) 0.6125(18) 0.253(14) Uani 1 1 d . U . . .
H13A H 0.305367 0.429289 0.640273 0.303 Uiso 1 1 calc R U . . .
C14A C 0.3729(14) 0.338(3) 0.6028(15) 0.233(14) Uani 1 1 d . U . . .
H14A H 0.357939 0.267931 0.625576 0.280 Uiso 1 1 calc R 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
Yb01 O2D 2.263(4) . ?
Yb01 O2B 2.264(5) . ?
Yb01 O2C 2.274(5) . ?
Yb01 O1B 2.277(5) . ?
Yb01 O1C 2.278(4) . ?
Yb01 O1D 2.288(5) . ?
Yb01 N2A 2.499(7) . ?
Yb01 N1A 2.512(7) . ?
F1B C1B 1.322(15) . ?
F1C C1C 1.251(11) . ?
F1D C1D 1.270(12) . ?
O1B C2B 1.296(10) . ?
O1C C2C 1.256(7) . ?
O1D C2D 1.218(9) . ?
N1A C1A 1.344(12) . ?
N1A C12A 1.350(12) . ?
C1A C2A 1.414(13) . ?
C1A H1A 0.9300 . ?
C1B F2B 1.283(14) . ?
C1B F3B 1.298(14) . ?
C1B C2B 1.511(13) . ?
C1C F2C 1.255(11) . ?
C1C F3C 1.304(14) . ?
C1C C2C 1.519(9) . ?
C1D F2D 1.307(13) . ?
C1D F3D 1.349(12) . ?
C1D C2D 1.537(11) . ?
O2B C4B 1.262(8) . ?
O2C C4C 1.253(8) . ?
O2D C4D 1.236(8) . ?
N2A C10A 1.328(12) . ?
N2A C11A 1.353(13) . ?
C2A C3A 1.36(2) . ?
C2A H2A 0.9300 . ?
C2B C3B 1.364(14) . ?
C2C C3C 1.355(10) . ?
C2D C3D 1.384(10) . ?
N3A C5A 1.30(2) . ?
N3A C13A 1.34(3) . ?
C3A C4A 1.35(2) . ?
C3A H3A 0.9300 . ?
C3B C4B 1.424(12) . ?
C3B H3B 0.9300 . ?
C3C C4C 1.404(9) . ?
C3C H3C 0.9300 . ?
C3D C4D 1.414(10) . ?
C3D H3D 0.9300 . ?
N4A C6A 1.384(18) . ?
N4A C14A 1.39(4) . ?
C4A C12A 1.403(16) . ?
C4A C5A 1.428(19) . ?
C4B C5B 1.460(12) . ?
C4C C5C 1.485(9) . ?
C4D C5D 1.512(9) . ?
C5A C6A 1.40(3) . ?
C5B C6B 1.351(13) . ?
C5B C10B 1.412(11) . ?
C5C C6C 1.381(11) . ?
C5C C10C 1.387(10) . ?
C5D C10D 1.351(10) . ?
C5D C6D 1.360(12) . ?
C6A C7A 1.48(2) . ?
C6B C7B 1.353(14) . ?
C6B H6B 0.9300 . ?
C6C C7C 1.393(12) . ?
C6C H6C 0.9300 . ?
C6D C7D 1.368(12) . ?
C6D H6D 0.9300 . ?
C7A C11A 1.398(12) . ?
C7A C8A 1.45(2) . ?
C7B C8B 1.352(19) . ?
C7B H7B 0.9300 . ?
C7C C8C 1.358(16) . ?
C7C H7C 0.9300 . ?
C7D C8D 1.346(15) . ?
C7D H7D 0.9300 . ?
C8A C9A 1.32(2) . ?
C8A H8A 0.9300 . ?
C8B C9B 1.33(2) . ?
C8B H8B 0.9300 . ?
C8C C9C 1.366(17) . ?
C8C H8C 0.9300 . ?
C8D C9D 1.359(16) . ?
C8D H8D 0.9300 . ?
C9A C10A 1.357(17) . ?
C9A H9A 0.9300 . ?
C9B C10B 1.419(18) . ?
C9B H9B 0.9300 . ?
C9C C10C 1.371(13) . ?
C9C H9C 0.9300 . ?
C9D C10D 1.400(12) . ?
C9D H9D 0.9300 . ?
C10A H10A 0.9300 . ?
C10B H10B 0.9300 . ?
C10C H10C 0.9300 . ?
C10D H10D 0.9300 . ?
C11A C12A 1.462(16) . ?
C13A C14A 1.27(4) . ?
C13A H13A 0.9300 . ?
C14A H14A 0.9300 . ?

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
O2D Yb01 O2B 86.15(19) . . ?
O2D Yb01 O2C 137.89(17) . . ?
O2B Yb01 O2C 116.7(2) . . ?
O2D Yb01 O1B 77.07(19) . . ?
O2B Yb01 O1B 72.9(2) . . ?
O2C Yb01 O1B 77.03(19) . . ?
O2D Yb01 O1C 149.41(17) . . ?
O2B Yb01 O1C 77.30(18) . . ?
O2C Yb01 O1C 72.66(16) . . ?
O1B Yb01 O1C 120.8(2) . . ?
O2D Yb01 O1D 73.10(17) . . ?
O2B Yb01 O1D 74.9(2) . . ?
O2C Yb01 O1D 144.17(16) . . ?
O1B Yb01 O1D 137.00(19) . . ?
O1C Yb01 O1D 77.79(18) . . ?
O2D Yb01 N2A 72.35(19) . . ?
O2B Yb01 N2A 148.9(2) . . ?
O2C Yb01 N2A 71.1(2) . . ?
O1B Yb01 N2A 80.5(2) . . ?
O1C Yb01 N2A 131.5(2) . . ?
O1D Yb01 N2A 117.7(2) . . ?
O2D Yb01 N1A 99.5(2) . . ?
O2B Yb01 N1A 142.7(2) . . ?
O2C Yb01 N1A 83.3(2) . . ?
O1B Yb01 N1A 144.4(2) . . ?
O1C Yb01 N1A 79.8(2) . . ?
O1D Yb01 N1A 71.8(2) . . ?
N2A Yb01 N1A 65.0(3) . . ?
C2B O1B Yb01 130.5(5) . . ?
C2C O1C Yb01 133.5(4) . . ?
C2D O1D Yb01 134.2(4) . . ?
C1A N1A C12A 118.3(8) . . ?
C1A N1A Yb01 120.9(6) . . ?
C12A N1A Yb01 120.4(7) . . ?
N1A C1A C2A 123.1(11) . . ?
N1A C1A H1A 118.4 . . ?
C2A C1A H1A 118.4 . . ?
F2B C1B F3B 109.2(13) . . ?
F2B C1B F1B 104.0(9) . . ?
F3B C1B F1B 104.4(11) . . ?
F2B C1B C2B 113.8(10) . . ?
F3B C1B C2B 110.8(9) . . ?
F1B C1B C2B 114.0(12) . . ?
F1C C1C F2C 112.5(10) . . ?
F1C C1C F3C 101.6(10) . . ?
F2C C1C F3C 100.0(10) . . ?
F1C C1C C2C 116.4(8) . . ?
F2C C1C C2C 113.4(7) . . ?
F3C C1C C2C 110.8(8) . . ?
F1D C1D F2D 109.9(12) . . ?
F1D C1D F3D 105.2(10) . . ?
F2D C1D F3D 103.3(8) . . ?
F1D C1D C2D 116.3(8) . . ?
F2D C1D C2D 111.0(8) . . ?
F3D C1D C2D 110.1(9) . . ?
C4B O2B Yb01 139.4(6) . . ?
C4C O2C Yb01 137.6(4) . . ?
C4D O2D Yb01 138.8(4) . . ?
C10A N2A C11A 116.2(9) . . ?
C10A N2A Yb01 124.0(7) . . ?
C11A N2A Yb01 119.9(6) . . ?
C3A C2A C1A 116.4(13) . . ?
C3A C2A H2A 121.8 . . ?
C1A C2A H2A 121.8 . . ?
O1B C2B C3B 129.3(8) . . ?
O1B C2B C1B 111.9(10) . . ?
C3B C2B C1B 118.7(9) . . ?
O1C C2C C3C 127.9(6) . . ?
O1C C2C C1C 113.1(6) . . ?
C3C C2C C1C 118.9(6) . . ?
O1D C2D C3D 129.0(7) . . ?
O1D C2D C1D 114.4(6) . . ?
C3D C2D C1D 116.6(7) . . ?
C5A N3A C13A 115(3) . . ?
C4A C3A C2A 122.1(12) . . ?
C4A C3A H3A 119.0 . . ?
C2A C3A H3A 119.0 . . ?
C2B C3B C4B 121.7(9) . . ?
C2B C3B H3B 119.2 . . ?
C4B C3B H3B 119.2 . . ?
C2C C3C C4C 123.3(6) . . ?
C2C C3C H3C 118.3 . . ?
C4C C3C H3C 118.3 . . ?
C2D C3D C4D 120.5(7) . . ?
C2D C3D H3D 119.7 . . ?
C4D C3D H3D 119.7 . . ?
C6A N4A C14A 107(2) . . ?
C3A C4A C12A 119.0(12) . . ?
C3A C4A C5A 120.8(15) . . ?
C12A C4A C5A 120.2(17) . . ?
O2B C4B C3B 120.6(9) . . ?
O2B C4B C5B 117.8(8) . . ?
C3B C4B C5B 121.6(8) . . ?
O2C C4C C3C 120.8(6) . . ?
O2C C4C C5C 117.2(6) . . ?
C3C C4C C5C 122.0(6) . . ?
O2D C4D C3D 123.6(6) . . ?
O2D C4D C5D 117.3(6) . . ?
C3D C4D C5D 119.0(6) . . ?
N3A C5A C6A 119.5(17) . . ?
N3A C5A C4A 122(2) . . ?
C6A C5A C4A 118.5(15) . . ?
C6B C5B C10B 118.3(10) . . ?
C6B C5B C4B 118.6(7) . . ?
C10B C5B C4B 123.1(9) . . ?
C6C C5C C10C 118.5(7) . . ?
C6C C5C C4C 118.5(6) . . ?
C10C C5C C4C 123.0(7) . . ?
C10D C5D C6D 118.2(7) . . ?
C10D C5D C4D 124.9(7) . . ?
C6D C5D C4D 116.8(6) . . ?
N4A C6A C5A 126.3(19) . . ?
N4A C6A C7A 112(2) . . ?
C5A C6A C7A 121.4(11) . . ?
C5B C6B C7B 121.9(9) . . ?
C5B C6B H6B 119.1 . . ?
C7B C6B H6B 119.1 . . ?
C5C C6C C7C 120.5(9) . . ?
C5C C6C H6C 119.7 . . ?
C7C C6C H6C 119.7 . . ?
C5D C6D C7D 119.7(8) . . ?
C5D C6D H6D 120.1 . . ?
C7D C6D H6D 120.1 . . ?
C11A C7A C8A 113.4(14) . . ?
C11A C7A C6A 120.2(15) . . ?
C8A C7A C6A 126.4(12) . . ?
C8B C7B C6B 120.9(13) . . ?
C8B C7B H7B 119.5 . . ?
C6B C7B H7B 119.5 . . ?
C8C C7C C6C 120.0(10) . . ?
C8C C7C H7C 120.0 . . ?
C6C C7C H7C 120.0 . . ?
C8D C7D C6D 122.5(10) . . ?
C8D C7D H7D 118.8 . . ?
C6D C7D H7D 118.8 . . ?
C9A C8A C7A 121.1(12) . . ?
C9A C8A H8A 119.5 . . ?
C7A C8A H8A 119.5 . . ?
C9B C8B C7B 120.3(13) . . ?
C9B C8B H8B 119.9 . . ?
C7B C8B H8B 119.9 . . ?
C7C C8C C9C 119.8(9) . . ?
C7C C8C H8C 120.1 . . ?
C9C C8C H8C 120.1 . . ?
C7D C8D C9D 119.1(9) . . ?
C7D C8D H8D 120.4 . . ?
C9D C8D H8D 120.4 . . ?
C8A C9A C10A 119.9(16) . . ?
C8A C9A H9A 120.1 . . ?
C10A C9A H9A 120.1 . . ?
C8B C9B C10B 120.7(11) . . ?
C8B C9B H9B 119.6 . . ?
C10B C9B H9B 119.6 . . ?
C8C C9C C10C 121.2(10) . . ?
C8C C9C H9C 119.4 . . ?
C10C C9C H9C 119.4 . . ?
C8D C9D C10D 118.1(8) . . ?
C8D C9D H9D 120.9 . . ?
C10D C9D H9D 120.9 . . ?
N2A C10A C9A 124.3(15) . . ?
N2A C10A H10A 117.9 . . ?
C9A C10A H10A 117.9 . . ?
C5B C10B C9B 117.9(12) . . ?
C5B C10B H10B 121.1 . . ?
C9B C10B H10B 121.1 . . ?
C9C C10C C5C 120.1(10) . . ?
C9C C10C H10C 120.0 . . ?
C5C C10C H10C 120.0 . . ?
C5D C10D C9D 122.3(9) . . ?
C5D C10D H10D 118.9 . . ?
C9D C10D H10D 118.9 . . ?
N2A C11A C7A 125.1(12) . . ?
N2A C11A C12A 118.0(7) . . ?
C7A C11A C12A 116.9(12) . . ?
N1A C12A C4A 121.1(12) . . ?
N1A C12A C11A 116.2(9) . . ?
C4A C12A C11A 122.7(11) . . ?
C14A C13A N3A 125(3) . . ?
C14A C13A H13A 117.3 . . ?
N3A C13A H13A 117.3 . . ?
C13A C14A N4A 126(2) . . ?
C13A C14A H14A 116.8 . . ?
N4A C14A H14A 116.8 . . ?

_refine_diff_density_max         0.664
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.058

####################################################################### 
# 
# 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_Er_pyz_tta3
_database_code_depnum_ccdc_archive 'CCDC 1983887'
loop_
_audit_author_name
_audit_author_address
'Beatriz Gil Hernandez'
;University of La Laguna
Spain
;
_audit_update_record             
;
2020-02-13 deposited with the CCDC.	2020-07-20 downloaded from the CCDC.
;

_vrf_PLAT230_ALERT_2_B           
;
PROBLEM: Hirshfeld Test Diff for    S1C      --C5C        8.3 s.u. 
         Hirshfeld Test Diff for    C6C      --C7C        9.2 s.u.   
RESPONSE: The involved atoms are part of a disordered tiophen ring.
RIGU restraint was used in order to pass the Hirshfeld test but still the 
ADPs were not ideally shaped.  However, the atom-type assignments are correct.
;
_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H20 Er F9 N4 O6 S3'
_chemical_formula_weight         1063.02

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'
Er Er -0.2586 4.9576 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   21.0780(3)
_cell_length_b                   18.3155(2)
_cell_length_c                   21.2034(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8185.66(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    38338
_cell_measurement_theta_min      1.7330
_cell_measurement_theta_max      28.2570

_exptl_crystal_description       massive
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_F_000             4168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    2.295
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87069
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dualflex, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.1268
_diffrn_reflns_number            106005
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.758
_diffrn_reflns_theta_max         28.503
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9984
_reflns_number_gt                7529
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0466P)²+23.5361P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9984
_refine_ls_number_parameters     563
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_ref         0.1191
_refine_ls_wR_factor_gt          0.1026
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Er1 Er 0.37330(2) 0.57299(2) 0.73918(2) 0.04223(8) Uani 1 1 d . . . . .
S1B S 0.50913(10) 0.74312(10) 0.61329(9) 0.0918(5) Uani 1 1 d . . . . .
S1C S 0.52221(12) 0.54488(18) 0.91463(13) 0.1346(9) Uani 1 1 d . . . . .
F1B F 0.4275(5) 0.6947(4) 0.9410(2) 0.217(4) Uani 1 1 d . . . . .
F1C F 0.5161(3) 0.5594(3) 0.5655(2) 0.152(2) Uani 1 1 d . . . . .
F1D F 0.2147(3) 0.3943(4) 0.8866(2) 0.175(3) Uani 1 1 d . . . . .
O1B O 0.38041(16) 0.6521(2) 0.82379(17) 0.0636(9) Uani 1 1 d . . . . .
O1C O 0.44758(15) 0.52584(18) 0.66944(17) 0.0589(8) Uani 1 1 d . . . . .
O1D O 0.32644(15) 0.50642(19) 0.81783(15) 0.0579(8) Uani 1 1 d . . . . .
N1A N 0.26845(19) 0.6401(2) 0.75200(19) 0.0578(10) Uani 1 1 d . . . . .
C1A C 0.2415(3) 0.6497(3) 0.8083(3) 0.0719(15) Uani 1 1 d . . . . .
H1A H 0.258991 0.625882 0.842926 0.086 Uiso 1 1 calc R U . . .
C1B C 0.4029(4) 0.7376(4) 0.9014(3) 0.093(2) Uani 1 1 d . . . . .
C1C C 0.5415(3) 0.5195(4) 0.6115(4) 0.088(2) Uani 1 1 d . . . . .
C1D C 0.2625(3) 0.4374(4) 0.8842(3) 0.086(2) Uani 1 1 d . . . . .
F2B F 0.3437(3) 0.7390(4) 0.9191(3) 0.166(3) Uani 1 1 d . . . . .
F2C F 0.5382(4) 0.4556(3) 0.5891(3) 0.190(3) Uani 1 1 d . . . . .
F2D F 0.3066(2) 0.4134(4) 0.9185(2) 0.166(3) Uani 1 1 d . . . . .
O2B O 0.43232(15) 0.67191(17) 0.70630(15) 0.0551(8) Uani 1 1 d . . . . .
O2C O 0.45776(15) 0.5353(2) 0.79708(17) 0.0637(9) Uani 1 1 d . . . . .
O2D O 0.31698(15) 0.48052(18) 0.69054(16) 0.0573(8) Uani 1 1 d . . . . .
N2A N 0.32472(17) 0.6223(2) 0.63942(17) 0.0484(8) Uani 1 1 d . . . . .
C2A C 0.1884(3) 0.6935(4) 0.8178(3) 0.091(2) Uani 1 1 d . . . . .
H2A H 0.171056 0.699056 0.857838 0.109 Uiso 1 1 calc R U . . .
C2B C 0.4097(3) 0.7100(3) 0.8332(2) 0.0611(12) Uani 1 1 d . . . . .
C2C C 0.5078(2) 0.5283(3) 0.6743(3) 0.0621(13) Uani 1 1 d . . . . .
C2D C 0.2832(2) 0.4588(3) 0.8180(2) 0.0567(12) Uani 1 1 d . . . . .
F3B F 0.4250(3) 0.8017(3) 0.9125(2) 0.171(3) Uani 1 1 d . . . . .
F3C F 0.5993(2) 0.5396(5) 0.6092(3) 0.181(3) Uani 1 1 d . . . . .
F3D F 0.2411(3) 0.4947(4) 0.9160(2) 0.156(2) Uani 1 1 d . . . . .
N3A N 0.1120(3) 0.7983(3) 0.6594(4) 0.103(2) Uani 1 1 d . . . . .
C3A C 0.1627(3) 0.7280(4) 0.7675(3) 0.089(2) Uani 1 1 d . . . . .
H3A H 0.127638 0.758162 0.773087 0.107 Uiso 1 1 calc R U . . .
C3B C 0.4460(3) 0.7501(3) 0.7927(2) 0.0699(15) Uani 1 1 d . . . . .
H3B H 0.465225 0.792600 0.807230 0.084 Uiso 1 1 calc R U . . .
C3C C 0.5439(2) 0.5361(3) 0.7272(3) 0.0715(15) Uani 1 1 d . . . . .
H3C H 0.587717 0.540177 0.723134 0.086 Uiso 1 1 calc R U . . .
C3D C 0.2545(3) 0.4256(3) 0.7681(3) 0.0690(15) Uani 1 1 d . . . . .
H3D H 0.221869 0.392630 0.775975 0.083 Uiso 1 1 calc R U . . .
N4A N 0.1620(3) 0.7651(3) 0.5386(3) 0.0978(18) Uani 1 1 d . . . . .
C4A C 0.1880(2) 0.7189(3) 0.7076(3) 0.0659(13) Uani 1 1 d . . . . .
C4B C 0.4549(2) 0.7291(2) 0.7294(2) 0.0496(10) Uani 1 1 d . . . . .
C4C C 0.5164(2) 0.5383(3) 0.7883(3) 0.0614(12) Uani 1 1 d . . . . .
C4D C 0.2721(2) 0.4391(2) 0.7053(3) 0.0541(11) Uani 1 1 d . . . . .
C5A C 0.1618(3) 0.7523(3) 0.6516(3) 0.0759(16) Uani 1 1 d . . . . .
C5B C 0.4924(2) 0.7752(2) 0.6869(2) 0.0508(10) Uani 1 1 d . . . . .
C5C C 0.5570(2) 0.5429(3) 0.8440(3) 0.0696(14) Uani 1 1 d . . . . .
C5D C 0.2365(2) 0.4048(3) 0.6531(3) 0.0623(12) Uani 1 1 d D . . . .
C6A C 0.1875(3) 0.7376(3) 0.5924(3) 0.0706(15) Uani 1 1 d . . . . .
C6B C 0.51822(18) 0.8507(2) 0.7011(2) 0.0510(11) Uani 1 1 d . . . . .
H6BA H 0.513579 0.878733 0.737399 0.061 Uiso 1 1 calc R U . . .
C6C C 0.6267(2) 0.5460(3) 0.8493(3) 0.0583(12) Uani 1 1 d . . . . .
H6C H 0.656032 0.545369 0.816504 0.070 Uiso 1 1 calc R U . . .
C7A C 0.2438(2) 0.6926(3) 0.5867(2) 0.0597(12) Uani 1 1 d . . . . .
C7B C 0.5528(3) 0.8684(3) 0.6419(3) 0.0770(16) Uani 1 1 d . . . . .
H7B H 0.574270 0.912397 0.636824 0.092 Uiso 1 1 calc R U . . .
C7C C 0.6396(4) 0.5501(4) 0.9147(5) 0.108(2) Uani 1 1 d . . . . .
H7C H 0.680827 0.553041 0.929967 0.129 Uiso 1 1 calc R U . . .
C7D C 0.2014(4) 0.3778(4) 0.5504(4) 0.098(2) Uani 1 1 d . . . . .
H7D H 0.197667 0.376595 0.506731 0.118 Uiso 1 1 calc R U . A 1
C8A C 0.2732(3) 0.6784(3) 0.5294(3) 0.0726(15) Uani 1 1 d . . . . .
H8A H 0.256490 0.697400 0.492244 0.087 Uiso 1 1 calc R U . . .
C8B C 0.5516(4) 0.8176(3) 0.5961(3) 0.093(2) Uani 1 1 d . . . . .
H8B H 0.572742 0.823375 0.557872 0.112 Uiso 1 1 calc R U . . .
C8C C 0.5903(5) 0.5494(5) 0.9529(4) 0.117(3) Uani 1 1 d . . . . .
H8C H 0.593474 0.551289 0.996618 0.141 Uiso 1 1 calc R U . . .
C8D C 0.1590(4) 0.3459(4) 0.5887(4) 0.106(3) Uani 1 1 d . . . . .
H8D H 0.128193 0.314647 0.572733 0.127 Uiso 1 1 calc R U . B 1
C9A C 0.3269(3) 0.6364(3) 0.5277(2) 0.0722(15) Uani 1 1 d . . . . .
H9A H 0.346580 0.626000 0.489475 0.087 Uiso 1 1 calc R U . . .
C10A C 0.3514(3) 0.6099(3) 0.5833(2) 0.0595(12) Uani 1 1 d . . . . .
H10A H 0.388214 0.582050 0.581701 0.071 Uiso 1 1 calc R U . . .
C11A C 0.2709(2) 0.6624(2) 0.6408(2) 0.0496(10) Uani 1 1 d . . . . .
C12A C 0.2418(2) 0.6736(3) 0.7019(2) 0.0545(11) Uani 1 1 d . . . . .
C13A C 0.0897(4) 0.8254(5) 0.6058(6) 0.129(3) Uani 1 1 d . . . . .
H13A H 0.055762 0.857723 0.608241 0.155 Uiso 1 1 calc R U . . .
C14A C 0.1129(4) 0.8093(5) 0.5476(5) 0.116(3) Uani 1 1 d . . . . .
H14A H 0.093543 0.830128 0.512511 0.139 Uiso 1 1 calc R U . . .
S1D S 0.2574(8) 0.4170(9) 0.5846(7) 0.107(4) Uani 0.427(7) 1 d D . P C 1
C9D C 0.1631(12) 0.3650(14) 0.6712(14) 0.0623(12) Uani 0.427(7) 1 d D . P C 1
H9D H 0.138167 0.357436 0.706760 0.075 Uiso 0.427(7) 1 calc R U P C 1
S2D S 0.1721(2) 0.3524(3) 0.6620(3) 0.0851(14) Uani 0.573(7) 1 d D . P C 2
C6D C 0.2568(14) 0.429(2) 0.5776(11) 0.064(7) Uani 0.573(7) 1 d D . P C 2
H6DA H 0.287271 0.459811 0.559765 0.077 Uiso 0.573(7) 1 calc R U P C 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
Er1 O2C 2.270(3) . ?
Er1 O1D 2.290(3) . ?
Er1 O2B 2.306(3) . ?
Er1 O1B 2.311(3) . ?
Er1 O2D 2.311(3) . ?
Er1 O1C 2.320(3) . ?
Er1 N2A 2.518(4) . ?
Er1 N1A 2.543(4) . ?
S1B C8B 1.672(6) . ?
S1B C5B 1.704(5) . ?
S1C C8C 1.650(8) . ?
S1C C5C 1.668(7) . ?
F1B C1B 1.262(10) . ?
F1C C1C 1.332(9) . ?
F1D C1D 1.280(8) . ?
O1B C2B 1.244(6) . ?
O1C C2C 1.274(6) . ?
O1D C2D 1.262(5) . ?
N1A C1A 1.334(6) . ?
N1A C12A 1.350(6) . ?
C1A C2A 1.391(7) . ?
C1A H1A 0.9300 . ?
C1B F3B 1.285(8) . ?
C1B F2B 1.304(10) . ?
C1B C2B 1.539(8) . ?
C1C F2C 1.265(8) . ?
C1C F3C 1.275(8) . ?
C1C C2C 1.518(8) . ?
C1D F2D 1.261(8) . ?
C1D F3D 1.327(9) . ?
C1D C2D 1.520(7) . ?
O2B C4B 1.251(5) . ?
O2C C4C 1.252(6) . ?
O2D C4D 1.254(5) . ?
N2A C10A 1.336(6) . ?
N2A C11A 1.351(6) . ?
C2A C3A 1.354(9) . ?
C2A H2A 0.9300 . ?
C2B C3B 1.365(7) . ?
C2C C3C 1.363(8) . ?
C2D C3D 1.362(7) . ?
N3A C13A 1.326(11) . ?
N3A C5A 1.355(8) . ?
C3A C4A 1.386(8) . ?
C3A H3A 0.9300 . ?
C3B C4B 1.408(7) . ?
C3B H3B 0.9300 . ?
C3C C4C 1.420(8) . ?
C3C H3C 0.9300 . ?
C3D C4D 1.404(7) . ?
C3D H3D 0.9300 . ?
N4A C14A 1.327(10) . ?
N4A C6A 1.357(7) . ?
C4A C12A 1.411(7) . ?
C4A C5A 1.446(8) . ?
C4B C5B 1.467(6) . ?
C4C C5C 1.461(8) . ?
C4D C5D 1.477(7) . ?
C5A C6A 1.394(9) . ?
C5B C6B 1.517(6) . ?
C5C C6C 1.474(6) . ?
C5D S1D 1.533(15) . ?
C5D S2D 1.673(7) . ?
C5D C6D 1.72(2) . ?
C5D C9D 1.75(2) . ?
C6A C7A 1.451(8) . ?
C6B C7B 1.487(7) . ?
C6B H6BA 0.9300 . ?
C6C C7C 1.415(11) . ?
C6C H6C 0.9300 . ?
C7A C8A 1.390(8) . ?
C7A C11A 1.395(7) . ?
C7B C8B 1.347(9) . ?
C7B H7B 0.9300 . ?
C7C C8C 1.318(12) . ?
C7C H7C 0.9300 . ?
C7D C8D 1.341(11) . ?
C7D S1D 1.562(16) . ?
C7D C6D 1.61(2) . ?
C7D H7D 0.9300 . ?
C8A C9A 1.368(8) . ?
C8A H8A 0.9300 . ?
C8B H8B 0.9300 . ?
C8C H8C 0.9300 . ?
C8D S2D 1.582(11) . ?
C8D C9D 1.78(3) . ?
C8D H8D 0.9300 . ?
C9A C10A 1.375(7) . ?
C9A H9A 0.9300 . ?
C10A H10A 0.9300 . ?
C11A C12A 1.447(7) . ?
C13A C14A 1.361(13) . ?
C13A H13A 0.9300 . ?
C14A H14A 0.9300 . ?
C9D H9D 0.9300 . ?
C6D H6DA 0.9300 . ?

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
O2C Er1 O1D 77.43(11) . . ?
O2C Er1 O2B 88.83(13) . . ?
O1D Er1 O2B 150.62(12) . . ?
O2C Er1 O1B 73.74(14) . . ?
O1D Er1 O1B 78.25(12) . . ?
O2B Er1 O1B 72.97(11) . . ?
O2C Er1 O2D 114.90(13) . . ?
O1D Er1 O2D 73.33(12) . . ?
O2B Er1 O2D 135.89(11) . . ?
O1B Er1 O2D 147.06(11) . . ?
O2C Er1 O1C 72.67(13) . . ?
O1D Er1 O1C 123.84(12) . . ?
O2B Er1 O1C 74.67(11) . . ?
O1B Er1 O1C 133.18(12) . . ?
O2D Er1 O1C 77.85(11) . . ?
O2C Er1 N2A 151.94(12) . . ?
O1D Er1 N2A 128.86(12) . . ?
O2B Er1 N2A 71.55(12) . . ?
O1B Er1 N2A 117.00(13) . . ?
O2D Er1 N2A 71.28(12) . . ?
O1C Er1 N2A 82.67(12) . . ?
O2C Er1 N1A 140.42(13) . . ?
O1D Er1 N1A 78.73(13) . . ?
O2B Er1 N1A 96.99(13) . . ?
O1B Er1 N1A 70.77(14) . . ?
O2D Er1 N1A 87.44(13) . . ?
O1C Er1 N1A 146.55(13) . . ?
N2A Er1 N1A 64.09(12) . . ?
C8B S1B C5B 91.7(3) . . ?
C8C S1C C5C 93.5(4) . . ?
C2B O1B Er1 133.8(3) . . ?
C2C O1C Er1 127.4(3) . . ?
C2D O1D Er1 133.0(3) . . ?
C1A N1A C12A 117.9(4) . . ?
C1A N1A Er1 122.0(3) . . ?
C12A N1A Er1 119.8(3) . . ?
N1A C1A C2A 123.2(6) . . ?
N1A C1A H1A 118.4 . . ?
C2A C1A H1A 118.4 . . ?
F1B C1B F3B 107.4(8) . . ?
F1B C1B F2B 102.4(7) . . ?
F3B C1B F2B 106.0(7) . . ?
F1B C1B C2B 112.5(6) . . ?
F3B C1B C2B 116.0(6) . . ?
F2B C1B C2B 111.5(7) . . ?
F2C C1C F3C 107.8(7) . . ?
F2C C1C F1C 102.2(8) . . ?
F3C C1C F1C 101.4(7) . . ?
F2C C1C C2C 113.7(6) . . ?
F3C C1C C2C 116.7(7) . . ?
F1C C1C C2C 113.4(5) . . ?
F2D C1D F1D 110.0(7) . . ?
F2D C1D F3D 103.5(7) . . ?
F1D C1D F3D 101.5(7) . . ?
F2D C1D C2D 114.3(5) . . ?
F1D C1D C2D 114.9(6) . . ?
F3D C1D C2D 111.3(6) . . ?
C4B O2B Er1 138.2(3) . . ?
C4C O2C Er1 132.9(4) . . ?
C4D O2D Er1 136.1(3) . . ?
C10A N2A C11A 117.7(4) . . ?
C10A N2A Er1 121.1(3) . . ?
C11A N2A Er1 121.2(3) . . ?
C3A C2A C1A 118.5(6) . . ?
C3A C2A H2A 120.7 . . ?
C1A C2A H2A 120.7 . . ?
O1B C2B C3B 129.5(5) . . ?
O1B C2B C1B 112.6(5) . . ?
C3B C2B C1B 117.8(5) . . ?
O1C C2C C3C 128.8(5) . . ?
O1C C2C C1C 113.0(5) . . ?
C3C C2C C1C 118.1(5) . . ?
O1D C2D C3D 128.8(5) . . ?
O1D C2D C1D 112.9(5) . . ?
C3D C2D C1D 118.3(5) . . ?
C13A N3A C5A 113.7(7) . . ?
C2A C3A C4A 120.8(6) . . ?
C2A C3A H3A 119.6 . . ?
C4A C3A H3A 119.6 . . ?
C2B C3B C4B 121.8(5) . . ?
C2B C3B H3B 119.1 . . ?
C4B C3B H3B 119.1 . . ?
C2C C3C C4C 121.7(5) . . ?
C2C C3C H3C 119.1 . . ?
C4C C3C H3C 119.1 . . ?
C2D C3D C4D 122.8(5) . . ?
C2D C3D H3D 118.6 . . ?
C4D C3D H3D 118.6 . . ?
C14A N4A C6A 114.5(7) . . ?
C3A C4A C12A 117.3(5) . . ?
C3A C4A C5A 123.7(5) . . ?
C12A C4A C5A 119.0(5) . . ?
O2B C4B C3B 123.5(4) . . ?
O2B C4B C5B 116.5(4) . . ?
C3B C4B C5B 120.1(4) . . ?
O2C C4C C3C 122.5(5) . . ?
O2C C4C C5C 117.5(5) . . ?
C3C C4C C5C 120.0(5) . . ?
O2D C4D C3D 122.9(5) . . ?
O2D C4D C5D 116.9(5) . . ?
C3D C4D C5D 120.2(4) . . ?
N3A C5A C6A 122.1(6) . . ?
N3A C5A C4A 117.2(6) . . ?
C6A C5A C4A 120.7(5) . . ?
C4B C5B C6B 126.6(4) . . ?
C4B C5B S1B 118.5(3) . . ?
C6B C5B S1B 115.0(3) . . ?
C4C C5C C6C 130.3(6) . . ?
C4C C5C S1C 118.0(4) . . ?
C6C C5C S1C 111.7(5) . . ?
C4D C5D S1D 120.2(6) . . ?
C4D C5D S2D 124.8(5) . . ?
C4D C5D C6D 117.5(9) . . ?
S2D C5D C6D 117.2(8) . . ?
C4D C5D C9D 117.4(11) . . ?
S1D C5D C9D 121.4(11) . . ?
N4A C6A C5A 122.1(6) . . ?
N4A C6A C7A 117.8(6) . . ?
C5A C6A C7A 120.2(5) . . ?
C7B C6B C5B 101.9(4) . . ?
C7B C6B H6BA 129.0 . . ?
C5B C6B H6BA 129.0 . . ?
C7C C6C C5C 105.5(6) . . ?
C7C C6C H6C 127.3 . . ?
C5C C6C H6C 127.3 . . ?
C8A C7A C11A 117.6(5) . . ?
C8A C7A C6A 122.9(5) . . ?
C11A C7A C6A 119.5(5) . . ?
C8B C7B C6B 116.7(5) . . ?
C8B C7B H7B 121.6 . . ?
C6B C7B H7B 121.6 . . ?
C8C C7C C6C 116.8(7) . . ?
C8C C7C H7C 121.6 . . ?
C6C C7C H7C 121.6 . . ?
C8D C7D S1D 115.0(8) . . ?
C8D C7D C6D 121.5(10) . . ?
C8D C7D H7D 122.5 . . ?
S1D C7D H7D 122.5 . . ?
C9A C8A C7A 119.8(5) . . ?
C9A C8A H8A 120.1 . . ?
C7A C8A H8A 120.1 . . ?
C7B C8B S1B 114.6(5) . . ?
C7B C8B H8B 122.7 . . ?
S1B C8B H8B 122.7 . . ?
C7C C8C S1C 112.5(7) . . ?
C7C C8C H8C 123.7 . . ?
S1C C8C H8C 123.7 . . ?
C7D C8D S2D 116.5(6) . . ?
C7D C8D C9D 118.4(10) . . ?
C7D C8D H8D 120.8 . . ?
C9D C8D H8D 120.8 . . ?
C8A C9A C10A 119.1(5) . . ?
C8A C9A H9A 120.5 . . ?
C10A C9A H9A 120.5 . . ?
N2A C10A C9A 123.1(5) . . ?
N2A C10A H10A 118.4 . . ?
C9A C10A H10A 118.4 . . ?
N2A C11A C7A 122.7(4) . . ?
N2A C11A C12A 116.9(4) . . ?
C7A C11A C12A 120.4(5) . . ?
N1A C12A C4A 122.3(5) . . ?
N1A C12A C11A 117.6(4) . . ?
C4A C12A C11A 120.1(5) . . ?
N3A C13A C14A 124.7(8) . . ?
N3A C13A H13A 117.7 . . ?
C14A C13A H13A 117.7 . . ?
N4A C14A C13A 122.8(8) . . ?
N4A C14A H14A 118.6 . . ?
C13A C14A H14A 118.6 . . ?
C5D S1D C7D 98.9(8) . . ?
C5D C9D C8D 84.8(12) . . ?
C5D C9D H9D 137.6 . . ?
C8D C9D H9D 137.6 . . ?
C8D S2D C5D 94.3(5) . . ?
C7D C6D C5D 89.9(11) . . ?
C7D C6D H6DA 135.0 . . ?
C5D C6D H6DA 135.0 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C7C H7C S1D 0.93 2.98 3.48(2) 114.9 6_657
C9A H9A F1D 0.93 2.56 3.168(7) 123.1 2_564

_refine_diff_density_max         1.095
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.089

