# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_NR8007
_audit_creation_date             08-05-22
_audit_creation_method           CRYSTALS_ver_12.85

_oxford_structure_analysis_title 'ortho in Pbca'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C51 H31 F18 Gd1 O9 P2'
_chemical_compound_source        'Omar Moudam, MO53'
_exptl_crystal_recrystallization_method 
; 
Evaporation of acetone/hexane
;

_vrf_PLAT230_NR8007              
;
PROBLEM: Hirshfeld Test Diff for    F12    --  C46     ..        7.7 su   
RESPONSE: This, and all other checkCIF errors, are discussed in 
_publ_section_exptl_refinement
;

# Hand-made tables can be put in the cif. The number of columns 
# is set in the loop header. 
# The contants of each column can either be a piece of text 
# without any spaces (eg a number) or other text enclosed in " " 
# Remove the leading # in the following example 

#geom_extra_table_head_A 
#; 
#Table 2. 
#Molecular parameters deviating most from MOGUL averages 
#; 
# 
#loop_ 
#_geom_extra_tableA_col_1 
#_geom_extra_tableA_col_2 
#_geom_extra_tableA_col_3 
#_geom_extra_tableA_col_4 
# 
#Parameter "Observed Value" "MOGUL Value" "MOGUL e.s.d" 
#N5-C6-C4 129 124 "7 (\%)" 
#C3-O10-C2 105 109 "2 (\%)" 
#C6-O7 1.25 1.22 ".02 (\%A)" 
# 
# End of 'script/refcif-b.dat' 
#end of refcif 
_cell_length_a                   24.6540(8)
_cell_length_b                   22.2370(7)
_cell_length_c                   39.1070(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     21439.7(12)

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P b c a '
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,z
x+1/2,-y+1/2,-z
x,-y+1/2,z+1/2
-x,y+1/2,-z+1/2
-x+1/2,-y,z+1/2
x+1/2,y,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Gd -0.1653 3.9035 25.0709 2.2534 19.0798 0.1820 13.8518 12.9331 3.5454 101.3980
2.4196 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            16

# Found Formula = C51 H31 F18 Gd1 O9 P2 
# Dc =      1.67 FOOO =  10640.00 Mu =     14.14 M =   2697.93

_chemical_formula_sum            'C51 H31 F18 Gd1 O9 P2'
_chemical_formula_weight         1348.96


_cell_measurement_reflns_used    9969
_cell_measurement_theta_min      2
_cell_measurement_theta_max      26
_cell_measurement_temperature    150

_exptl_crystal_description       needle
_exptl_crystal_colour            colour
_exptl_crystal_size_min          0.14
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_max          0.61

_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             10640
_exptl_absorpt_coefficient_mu    1.414

# Sheldrick geometric approximatio 0.73 0.82 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.43
_exptl_absorpt_correction_T_max  0.82
_diffrn_measurement_device       'Bruker SMART'
_diffrn_measurement_device_type  Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       \w

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_cell_refinement       'SAINT (Siemens ,1995)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      150
_diffrn_reflns_number            327719
_reflns_number_total             22013
_diffrn_reflns_av_R_equivalents  0.123
# Number of reflections with Friedels Law is 22013 
# Number of reflections without Friedels Law is 0 
# Theoretical number of reflections is about 22037 


_diffrn_reflns_theta_min         1.329
_diffrn_reflns_theta_max         26.427
_diffrn_measured_fraction_theta_max 0.998

_diffrn_reflns_theta_full        26.427
_diffrn_measured_fraction_theta_full 0.998


_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       48
_reflns_limit_h_min              0
_reflns_limit_h_max              30
_reflns_limit_k_min              0
_reflns_limit_k_max              27
_reflns_limit_l_min              0
_reflns_limit_l_max              48

_oxford_diffrn_Wilson_B_factor   1.59
_oxford_diffrn_Wilson_scale      371.10

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -1.72
_refine_diff_density_max         1.41


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>1.8\s(I)
_refine_ls_number_reflns         12332
_refine_ls_number_restraints     138
_refine_ls_number_parameters     1486
_oxford_refine_ls_R_factor_ref   0.0495
_refine_ls_wR_factor_ref         0.0479
_refine_ls_goodness_of_fit_ref   1.2141
_refine_ls_shift/su_max          0.016146


# The values computed from all data 
_oxford_reflns_number_all        22010
_refine_ls_R_factor_all          0.1028
_refine_ls_wR_factor_all         0.0542

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0\s(I)
_reflns_number_gt                11645
_refine_ls_R_factor_gt           0.0471
_refine_ls_wR_factor_gt          0.0471

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 1.25 -0.437E-01 0.961 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atomsattached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
C1 C 0.5147(3) 0.5911(3) 0.31716(17) 0.0253 1.0000 Uani . . . . . . .
C2 C 0.4960(3) 0.5516(3) 0.34181(18) 0.0336 1.0000 Uani . . . . . . .
C3 C 0.5272(4) 0.5409(4) 0.3701(2) 0.0444 1.0000 Uani . . . . . . .
C4 C 0.5766(3) 0.5692(4) 0.37461(19) 0.0406 1.0000 Uani . . . . . . .
C5 C 0.5954(3) 0.6083(4) 0.3500(2) 0.0456 1.0000 Uani . . . . . . .
C6 C 0.5645(3) 0.6201(4) 0.3215(2) 0.0371 1.0000 Uani . . . . . . .
C7 C 0.5070(3) 0.6507(3) 0.25051(18) 0.0295 1.0000 Uani . . . . . . .
C8 C 0.5143(3) 0.7112(4) 0.2580(2) 0.0445 1.0000 Uani . . . . . . .
C9 C 0.5425(4) 0.7474(4) 0.2348(3) 0.0614 1.0000 Uani . . . . . . .
C10 C 0.5635(4) 0.7237(5) 0.2052(3) 0.0707 1.0000 Uani . . . . . . .
C11 C 0.5548(4) 0.6649(5) 0.1977(2) 0.0617 1.0000 Uani . . . . . . .
C12 C 0.5266(3) 0.6283(4) 0.2202(2) 0.0457 1.0000 Uani . . . . . . .
C13 C 0.4138(3) 0.6422(3) 0.29372(18) 0.0276 1.0000 Uani . . . . . . .
C14 C 0.4117(3) 0.6707(4) 0.32540(19) 0.0380 1.0000 Uani . . . . . . .
C15 C 0.3684(4) 0.7058(4) 0.3339(2) 0.0436 1.0000 Uani . . . . . . .
C16 C 0.3245(3) 0.7107(4) 0.3118(2) 0.0430 1.0000 Uani . . . . . . .
C17 C 0.3257(3) 0.6812(4) 0.2808(2) 0.0390 1.0000 Uani . . . . . . .
C18 C 0.3704(3) 0.6478(3) 0.27190(17) 0.0296 1.0000 Uani . . . . . . .
C19 C 0.3641(3) 0.6475(4) 0.21142(19) 0.0378 1.0000 Uani . . . . . . .
C20 C 0.3809(3) 0.7059(4) 0.2069(2) 0.0423 1.0000 Uani . . . . . . .
C21 C 0.3724(5) 0.7334(4) 0.1753(2) 0.0626 1.0000 Uani . . . . . . .
C22 C 0.3508(5) 0.7010(4) 0.1483(2) 0.0696 1.0000 Uani . . . . . . .
C23 C 0.3355(4) 0.6417(4) 0.1533(2) 0.0583 1.0000 Uani . . . . . . .
C24 C 0.3415(3) 0.6143(3) 0.18498(18) 0.0322 1.0000 Uani . . . . . . .
C25 C 0.2946(3) 0.5112(3) 0.15218(18) 0.0323 1.0000 Uani . . . . . . .
C26 C 0.2450(4) 0.5251(4) 0.1361(2) 0.0456 1.0000 Uani . . . . . . .
C27 C 0.2354(4) 0.5028(4) 0.1036(2) 0.0549 1.0000 Uani . . . . . . .
C28 C 0.2724(5) 0.4671(4) 0.08723(19) 0.0586 1.0000 Uani . . . . . . .
C29 C 0.3202(4) 0.4533(5) 0.1034(2) 0.0556 1.0000 Uani . . . . . . .
C30 C 0.3322(3) 0.4747(4) 0.1358(2) 0.0425 1.0000 Uani . . . . . . .
C31 C 0.2529(3) 0.5551(4) 0.2168(2) 0.0390 1.0000 Uani . . . . . . .
C32 C 0.2260(4) 0.6094(5) 0.2162(3) 0.0646 1.0000 Uani . . . . . . .
C33 C 0.1777(4) 0.6153(7) 0.2367(4) 0.0971 1.0000 Uani . . . . . . .
C34 C 0.1596(5) 0.5660(9) 0.2549(4) 0.0962 1.0000 Uani . U . . . . .
C35 C 0.1862(4) 0.5147(7) 0.2555(3) 0.0850 1.0000 Uani . U . . . . .
C36 C 0.2332(4) 0.5085(6) 0.2368(2) 0.0630 1.0000 Uani . U . . . . .
C37 C 0.5019(3) 0.4801(4) 0.17549(18) 0.0411 1.0000 Uani . . . . . . .
C38 C 0.5426(3) 0.4410(4) 0.1850(2) 0.0426 1.0000 Uani . . . . . . .
C39 C 0.5411(3) 0.4128(4) 0.2170(2) 0.0371 1.0000 Uani . . . . . . .
C40 C 0.5062(6) 0.5070(8) 0.1396(3) 0.0878 1.0000 Uani . U . . . . .
C41 C 0.5875(3) 0.3697(5) 0.2261(3) 0.0568 1.0000 Uani . . . . . . .
C42 C 0.4170(3) 0.4094(3) 0.32502(18) 0.0352 1.0000 Uani . . . . . . .
C43 C 0.3716(3) 0.4401(4) 0.33625(18) 0.0403 1.0000 Uani . . . . . . .
C44 C 0.3453(3) 0.4823(4) 0.3158(2) 0.0392 1.0000 Uani . U . . . . .
C45 C 0.4443(4) 0.3692(4) 0.35136(18) 0.0471 1.0000 Uani . . . . . . .
C46 C 0.2950(5) 0.5138(5) 0.3312(4) 0.0876 1.0000 Uani . U . . . . .
C47 C 0.3904(4) 0.3384(4) 0.1915(2) 0.0413 1.0000 Uani . . . . . . .
C48 C 0.3441(4) 0.3165(4) 0.2077(2) 0.0473 1.0000 Uani . . . . . . .
C49 C 0.3276(3) 0.3412(3) 0.2383(2) 0.0405 1.0000 Uani . . . . . . .
C50 C 0.4093(5) 0.3082(4) 0.1586(2) 0.0602 1.0000 Uani . . . . . . .
C51 C 0.2793(5) 0.3131(6) 0.2565(4) 0.0929 1.0000 Uani . U . . . . .
F1 F 0.4701(11) 0.5506(15) 0.1336(6) 0.0927 0.3339 Uani . U . 1 1 . .
F2 F 0.5506(10) 0.5368(14) 0.1357(6) 0.0948 0.3339 Uani . U . 1 1 . .
F3 F 0.4948(13) 0.4693(14) 0.1161(5) 0.1026 0.3339 Uani . U . 1 1 . .
F4 F 0.6291(2) 0.3713(4) 0.20400(17) 0.0886 1.0000 Uani . . . . . . .
F5 F 0.5705(3) 0.3138(3) 0.2251(3) 0.1205 1.0000 Uani . . . . . . .
F6 F 0.6074(3) 0.3783(4) 0.25577(19) 0.1153 1.0000 Uani . . . . . . .
F7 F 0.4877(2) 0.3411(3) 0.33871(14) 0.0707 1.0000 Uani . . . . . . .
F8 F 0.4597(3) 0.3988(3) 0.37866(14) 0.0855 1.0000 Uani . . . . . . .
F9 F 0.4117(3) 0.3249(3) 0.36173(14) 0.0681 1.0000 Uani . . . . . . .
F10 F 0.2914(3) 0.5685(3) 0.3228(2) 0.1087 1.0000 Uani . U . . . . .
F11 F 0.2887(3) 0.5031(4) 0.36435(15) 0.0874 1.0000 Uani . . . . . . .
F12 F 0.2503(2) 0.4885(4) 0.31805(18) 0.0944 1.0000 Uani . . . . . . .
F13 F 0.4175(4) 0.3455(3) 0.13379(15) 0.0961 1.0000 Uani . . . . . . .
F14 F 0.4584(4) 0.2833(4) 0.16402(18) 0.1109 1.0000 Uani . . . . . . .
F15 F 0.3804(4) 0.2640(4) 0.1486(2) 0.1405 1.0000 Uani . . . . . . .
F16 F 0.2513(3) 0.2755(4) 0.2370(2) 0.1218 1.0000 Uani . U . . . . .
F17 F 0.2932(3) 0.2841(4) 0.2836(2) 0.1129 1.0000 Uani . U . . . . .
F18 F 0.2437(3) 0.3525(4) 0.2660(2) 0.1120 1.0000 Uani . U . . . . .
O1 O 0.3497(2) 0.4979(2) 0.21091(12) 0.0324 1.0000 Uani . . . . . . .
O2 O 0.46231(19) 0.5426(2) 0.26365(11) 0.0296 1.0000 Uani . . . . . . .
O3 O 0.3721(2) 0.6164(2) 0.24148(12) 0.0361 1.0000 Uani . . . . . . .
O4 O 0.4614(2) 0.4968(2) 0.19156(12) 0.0350 1.0000 Uani . . . . . . .
O5 O 0.50730(19) 0.4180(2) 0.24016(12) 0.0305 1.0000 Uani . . . . . . .
O7 O 0.3565(2) 0.4979(2) 0.28616(12) 0.0306 1.0000 Uani . . . . . . .
O8 O 0.4194(2) 0.3816(2) 0.20028(12) 0.0341 1.0000 Uani . . . . . . .
O9 O 0.3487(2) 0.3841(2) 0.25424(13) 0.0359 1.0000 Uani . . . . . . .
P1 P 0.31324(7) 0.54110(9) 0.19297(4) 0.0283 1.0000 Uani . . . . . . .
P2 P 0.47323(7) 0.60171(8) 0.27965(4) 0.0232 1.0000 Uani . . . . . . .
F108 F 0.4310(2) 0.9079(3) -0.06573(19) 0.0843 1.0000 Uani . . . . . . .
F107 F 0.3761(4) 0.8821(3) -0.10344(17) 0.1098 1.0000 Uani . . . . . . .
F109 F 0.3893(2) 0.9749(2) -0.09391(14) 0.0622 1.0000 Uani . . . . . . .
F110 F 0.2481(3) 1.0714(2) -0.03650(16) 0.0757 1.0000 Uani . . . . . . .
F111 F 0.2553(3) 1.0525(2) 0.01650(15) 0.0719 1.0000 Uani . . . . . . .
F112 F 0.1883(3) 1.0202(3) -0.0121(2) 0.0869 1.0000 Uani . . . . . . .
F115 F 0.0919(2) 0.9143(3) 0.0414(2) 0.0899 1.0000 Uani . . . . . . .
F113 F 0.0731(3) 0.8551(5) 0.0021(2) 0.1281 1.0000 Uani . . . . . . .
F114 F 0.0525(3) 0.8313(4) 0.0508(3) 0.1177 1.0000 Uani . U . . . . .
F105 F 0.0884(3) 0.6860(3) -0.0505(2) 0.1074 1.0000 Uani . . . . . . .
F104 F 0.1375(4) 0.6531(4) -0.0110(2) 0.1196 1.0000 Uani . U . . . . .
F106 F 0.1589(3) 0.6402(3) -0.0634(2) 0.0916 1.0000 Uani . U . . . . .
F117 F 0.1600(3) 0.6551(4) 0.0826(2) 0.1139 1.0000 Uani . U . . . . .
F118 F 0.2452(4) 0.6529(3) 0.0768(2) 0.1160 1.0000 Uani . . . . . . .
F116 F 0.2121(4) 0.7048(4) 0.11245(18) 0.1089 1.0000 Uani . . . . . . .
Gd1 Gd 0.417943(12) 0.458651(14) 0.243367(8) 0.0210 1.0000 Uani . . . . . . .
O6 O 0.4389(2) 0.4119(2) 0.29651(12) 0.0314 1.0000 Uani . . . . . . .
Gd101 Gd 0.266887(12) 0.822630(14) -0.002342(8) 0.0224 1.0000 Uani . . . . . .
.
C149 C 0.2012(3) 0.7445(4) 0.0590(2) 0.0479 1.0000 Uani . . . . . . .
C151 C 0.2033(4) 0.6883(6) 0.0815(3) 0.0707 1.0000 Uani . U . . . . .
C148 C 0.1512(4) 0.7750(5) 0.0563(3) 0.0576 1.0000 Uani . . . . . . .
C147 C 0.1459(3) 0.8254(4) 0.0363(2) 0.0492 1.0000 Uani . . . . . . .
O108 O 0.18091(19) 0.8517(2) 0.01876(15) 0.0406 1.0000 Uani . . . . . . .
C150 C 0.0899(4) 0.8586(6) 0.0325(4) 0.0848 1.0000 Uani . U . . . . .
O105 O 0.2044(2) 0.7437(2) -0.02022(13) 0.0339 1.0000 Uani . . . . . . .
C139 C 0.1708(4) 0.7374(4) -0.0421(3) 0.0510 1.0000 Uani . . . . . . .
C138 C 0.1579(4) 0.7772(5) -0.0689(3) 0.0611 1.0000 Uani . . . . . . .
C137 C 0.1883(6) 0.8307(7) -0.0725(4) 0.1055 1.0000 Uani . U . . . . .
O104 O 0.2254(2) 0.8491(3) -0.05509(16) 0.0584 1.0000 Uani . U . . . . .
C141 C 0.1379(4) 0.6771(5) -0.0408(3) 0.0589 1.0000 Uani . U . . . . .
O101 O 0.32718(18) 0.8399(2) 0.04139(12) 0.0287 1.0000 Uani . . . . . . .
P101 P 0.37539(7) 0.85207(8) 0.06408(4) 0.0241 1.0000 Uani . . . . . . .
C131 C 0.4120(3) 0.9173(3) 0.05078(16) 0.0300 1.0000 Uani . . . . . . .
C136 C 0.3832(3) 0.9663(3) 0.0390(2) 0.0405 1.0000 Uani . . . . . . .
C135 C 0.4100(4) 1.0192(4) 0.0309(2) 0.0491 1.0000 Uani . . . . . . .
C134 C 0.4654(4) 1.0229(4) 0.0352(2) 0.0494 1.0000 Uani . . . . . . .
C133 C 0.4952(3) 0.9743(4) 0.0459(2) 0.0404 1.0000 Uani . . . . . . .
C132 C 0.4688(3) 0.9213(3) 0.05395(17) 0.0300 1.0000 Uani . . . . . . .
C124 C 0.4242(3) 0.7917(3) 0.06710(17) 0.0280 1.0000 Uani . . . . . . .
C119 C 0.4448(3) 0.7660(3) 0.03745(18) 0.0292 1.0000 Uani . . . . . . .
O103 O 0.42242(18) 0.7868(2) 0.00732(12) 0.0306 1.0000 Uani . . . . . . .
C118 C 0.4486(3) 0.7796(3) -0.02359(18) 0.0274 1.0000 Uani . . . . . . .
C113 C 0.4227(3) 0.7460(3) -0.04887(17) 0.0291 1.0000 Uani . . . . . . .
P102 P 0.36149(7) 0.70646(8) -0.03703(5) 0.0259 1.0000 Uani . . . . . . .
O102 O 0.31912(18) 0.7455(2) -0.02095(12) 0.0281 1.0000 Uani . . . . . . .
C107 C 0.3827(3) 0.6503(3) -0.00733(19) 0.0327 1.0000 Uani . . . . . . .
C108 C 0.4274(3) 0.6142(3) -0.0131(2) 0.0467 1.0000 Uani . . . . . . .
C109 C 0.4429(5) 0.5728(4) 0.0114(4) 0.0702 1.0000 Uani . . . . . . .
C112 C 0.3545(3) 0.6449(4) 0.0233(2) 0.0396 1.0000 Uani . . . . . . .
C111 C 0.3714(4) 0.6043(4) 0.0474(2) 0.0557 1.0000 Uani . . . . . . .
C101 C 0.3350(3) 0.6737(4) -0.07532(18) 0.0357 1.0000 Uani . . . . . . .
C106 C 0.3498(4) 0.6185(4) -0.0882(2) 0.0513 1.0000 Uani . . . . . . .
C102 C 0.2950(4) 0.7068(4) -0.0922(2) 0.0498 1.0000 Uani . . . . . . .
C103 C 0.2714(4) 0.6843(6) -0.1220(2) 0.0618 1.0000 Uani . . . . . . .
C104 C 0.2873(5) 0.6302(6) -0.1345(2) 0.0650 1.0000 Uani . . . . . . .
C114 C 0.4463(3) 0.7439(4) -0.0808(2) 0.0422 1.0000 Uani . . . . . . .
C115 C 0.4936(3) 0.7747(4) -0.0876(2) 0.0467 1.0000 Uani . . . . . . .
C116 C 0.5193(3) 0.8062(4) -0.0621(2) 0.0456 1.0000 Uani . . . . . . .
C117 C 0.4976(3) 0.8089(3) -0.0299(2) 0.0370 1.0000 Uani . . . . . . .
C120 C 0.4841(3) 0.7227(4) 0.0385(2) 0.0382 1.0000 Uani . . . . . . .
C121 C 0.5026(3) 0.7025(4) 0.0695(2) 0.0447 1.0000 Uani . . . . . . .
C122 C 0.4830(4) 0.7268(4) 0.0999(2) 0.0531 1.0000 Uani . . . . . . .
C123 C 0.4440(3) 0.7719(3) 0.09845(19) 0.0378 1.0000 Uani . . . . . . .
C125 C 0.3528(3) 0.8674(3) 0.10715(17) 0.0308 1.0000 Uani . . . . . . .
C126 C 0.3833(4) 0.9004(4) 0.12998(18) 0.0399 1.0000 Uani . . . . . . .
C130 C 0.3018(4) 0.8452(4) 0.1165(2) 0.0436 1.0000 Uani . . . . . . .
O107 O 0.26033(18) 0.9290(2) 0.00129(12) 0.0302 1.0000 Uani . . . . . . .
C144 C 0.2710(3) 0.9707(3) -0.01983(19) 0.0355 1.0000 Uani . . . . . . .
C143 C 0.3084(3) 0.9690(3) -0.0467(2) 0.0376 1.0000 Uani . . . . . . .
C142 C 0.3395(3) 0.9179(4) -0.05272(19) 0.0333 1.0000 Uani . . . . . . .
O106 O 0.33570(19) 0.8679(2) -0.03792(13) 0.0306 1.0000 Uani . . . . . . .
C145 C 0.3830(3) 0.9209(4) -0.0791(2) 0.0407 1.0000 Uani . . . . . . .
C146 C 0.2415(3) 1.0280(4) -0.0135(2) 0.0417 1.0000 Uani . . . . . . .
C105 C 0.3256(5) 0.5964(6) -0.1181(3) 0.0721 1.0000 Uani . . . . . . .
C128 C 0.3154(4) 0.8908(5) 0.1718(2) 0.0604 1.0000 Uani . . . . . . .
C140 C 0.1720(7) 0.8671(8) -0.1031(4) 0.1079 1.0000 Uani . U . . . . .
C127 C 0.3644(4) 0.9122(4) 0.1622(2) 0.0529 1.0000 Uani . . . . . . .
C110 C 0.4143(6) 0.5674(4) 0.0414(3) 0.0727 1.0000 Uani . . . . . . .
C129 C 0.2826(4) 0.8581(5) 0.1494(3) 0.0631 1.0000 Uani . . . . . . .
O109 O 0.2441(2) 0.7563(3) 0.04473(12) 0.0380 1.0000 Uani . . . . . . .
F103 F 0.1289(3) 0.8572(4) -0.1176(2) 0.1087 1.0000 Uani . U . 2 1 . .
F101 F 0.1766(4) 0.9229(5) -0.0991(3) 0.1329 1.0000 Uani . U . 2 1 . .
F102 F 0.2124(4) 0.8637(5) -0.1265(2) 0.1320 1.0000 Uani . U . 2 1 . .
F22 F 0.5055(7) 0.5666(6) 0.1406(3) 0.1010 0.6661 Uani . U . 1 2 . .
F23 F 0.4638(5) 0.4923(7) 0.1201(3) 0.0913 0.6661 Uani . U . 1 2 . .
F21 F 0.5492(5) 0.4907(7) 0.1219(2) 0.0913 0.6661 Uani . U . 1 2 . .
H21 H 0.4618 0.5322 0.3391 0.0391 1.0000 Uiso . . . . . . .
H31 H 0.5137 0.5134 0.3876 0.0490 1.0000 Uiso . . . . . . .
H41 H 0.5976 0.5610 0.3946 0.0465 1.0000 Uiso . . . . . . .
H51 H 0.6303 0.6266 0.3529 0.0516 1.0000 Uiso . . . . . . .
H61 H 0.5775 0.6478 0.3040 0.0448 1.0000 Uiso . . . . . . .
H81 H 0.5004 0.7283 0.2791 0.0556 1.0000 Uiso . . . . . . .
H91 H 0.5480 0.7900 0.2397 0.0718 1.0000 Uiso . . . . . . .
H101 H 0.5839 0.7484 0.1894 0.0797 1.0000 Uiso . . . . . . .
H111 H 0.5685 0.6480 0.1764 0.0739 1.0000 Uiso . . . . . . .
H121 H 0.5210 0.5856 0.2146 0.0559 1.0000 Uiso . . . . . . .
H141 H 0.4414 0.6664 0.3412 0.0465 1.0000 Uiso . . . . . . .
H151 H 0.3675 0.7266 0.3555 0.0486 1.0000 Uiso . . . . . . .
H161 H 0.2935 0.7338 0.3187 0.0540 1.0000 Uiso . . . . . . .
H171 H 0.2955 0.6850 0.2651 0.0466 1.0000 Uiso . . . . . . .
H201 H 0.3975 0.7274 0.2256 0.0490 1.0000 Uiso . . . . . . .
H211 H 0.3833 0.7744 0.1721 0.0696 1.0000 Uiso . . . . . . .
H221 H 0.3456 0.7195 0.1265 0.0786 1.0000 Uiso . . . . . . .
H231 H 0.3219 0.6188 0.1342 0.0628 1.0000 Uiso . . . . . . .
H261 H 0.2185 0.5489 0.1479 0.0569 1.0000 Uiso . . . . . . .
H271 H 0.2018 0.5131 0.0924 0.0648 1.0000 Uiso . . . . . . .
H281 H 0.2641 0.4518 0.0650 0.0704 1.0000 Uiso . . . . . . .
H291 H 0.3469 0.4281 0.0915 0.0647 1.0000 Uiso . . . . . . .
H301 H 0.3660 0.4659 0.1465 0.0532 1.0000 Uiso . . . . . . .
H321 H 0.2395 0.6426 0.2022 0.0799 1.0000 Uiso . . . . . . .
H331 H 0.1591 0.6539 0.2367 0.1248 1.0000 Uiso . . . . . . .
H341 H 0.1254 0.5727 0.2672 0.1595 1.0000 Uiso . . . . . . .
H351 H 0.1717 0.4823 0.2696 0.1093 1.0000 Uiso . . . . . . .
H361 H 0.2532 0.4693 0.2375 0.0711 1.0000 Uiso . . . . . . .
H381 H 0.5724 0.4321 0.1696 0.0516 1.0000 Uiso . . . . . . .
H431 H 0.3577 0.4310 0.3587 0.0457 1.0000 Uiso . . . . . . .
H481 H 0.3233 0.2846 0.1976 0.0530 1.0000 Uiso . . . . . . .
H1481 H 0.1192 0.7585 0.0683 0.0690 1.0000 Uiso . . . . . . .
H1381 H 0.1302 0.7663 -0.0857 0.0734 1.0000 Uiso . . . . . . .
H1361 H 0.3442 0.9642 0.0365 0.0464 1.0000 Uiso . . . . . . .
H1351 H 0.3897 1.0535 0.0221 0.0583 1.0000 Uiso . . . . . . .
H1341 H 0.4833 1.0598 0.0300 0.0623 1.0000 Uiso . . . . . . .
H1331 H 0.5345 0.9762 0.0479 0.0498 1.0000 Uiso . . . . . . .
H1321 H 0.4887 0.8870 0.0620 0.0358 1.0000 Uiso . . . . . . .
H1081 H 0.4474 0.6173 -0.0345 0.0609 1.0000 Uiso . . . . . . .
H1091 H 0.4747 0.5475 0.0069 0.0808 1.0000 Uiso . . . . . . .
H1121 H 0.3233 0.6705 0.0279 0.0466 1.0000 Uiso . . . . . . .
H1111 H 0.3519 0.6010 0.0687 0.0701 1.0000 Uiso . . . . . . .
H1061 H 0.3772 0.5938 -0.0762 0.0646 1.0000 Uiso . . . . . . .
H1021 H 0.2844 0.7457 -0.0836 0.0605 1.0000 Uiso . . . . . . .
H1031 H 0.2431 0.7072 -0.1335 0.0759 1.0000 Uiso . . . . . . .
H1041 H 0.2714 0.6150 -0.1554 0.0802 1.0000 Uiso . . . . . . .
H1141 H 0.4285 0.7216 -0.0989 0.0453 1.0000 Uiso . . . . . . .
H1151 H 0.5092 0.7729 -0.1105 0.0568 1.0000 Uiso . . . . . . .
H1161 H 0.5522 0.8268 -0.0667 0.0570 1.0000 Uiso . . . . . . .
H1171 H 0.5156 0.8298 -0.0114 0.0424 1.0000 Uiso . . . . . . .
H1201 H 0.4982 0.7059 0.0174 0.0464 1.0000 Uiso . . . . . . .
H1211 H 0.5290 0.6707 0.0706 0.0537 1.0000 Uiso . . . . . . .
H1221 H 0.4967 0.7142 0.1218 0.0585 1.0000 Uiso . . . . . . .
H1231 H 0.4296 0.7897 0.1192 0.0447 1.0000 Uiso . . . . . . .
H1261 H 0.4187 0.9157 0.1230 0.0512 1.0000 Uiso . . . . . . .
H1301 H 0.2810 0.8210 0.1009 0.0528 1.0000 Uiso . . . . . . .
H1431 H 0.3137 1.0042 -0.0612 0.0433 1.0000 Uiso . . . . . . .
H1051 H 0.3359 0.5566 -0.1265 0.0825 1.0000 Uiso . . . . . . .
H1281 H 0.3021 0.8995 0.1944 0.0719 1.0000 Uiso . . . . . . .
H1271 H 0.3861 0.9349 0.1782 0.0658 1.0000 Uiso . . . . . . .
H1101 H 0.4258 0.5379 0.0581 0.0889 1.0000 Uiso . . . . . . .
H1291 H 0.2478 0.8438 0.1564 0.0749 1.0000 Uiso . . . . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.022(3) 0.023(3) 0.030(3) 0.001(3) -0.003(3) 0.000(3)
C2 0.037(4) 0.031(4) 0.033(4) 0.002(3) -0.006(3) -0.006(3)
C3 0.055(5) 0.040(4) 0.038(4) 0.006(4) -0.010(4) 0.004(4)
C4 0.045(5) 0.045(4) 0.031(4) -0.001(3) -0.017(4) 0.008(4)
C5 0.031(4) 0.067(6) 0.039(4) 0.005(4) -0.015(3) -0.008(4)
C6 0.031(4) 0.040(4) 0.041(4) 0.007(3) -0.005(3) -0.003(3)
C7 0.025(3) 0.035(4) 0.029(4) 0.010(3) -0.005(3) 0.002(3)
C8 0.047(5) 0.040(4) 0.046(5) 0.008(4) -0.008(4) -0.015(4)
C9 0.053(6) 0.047(5) 0.084(7) 0.032(5) -0.010(5) -0.021(4)
C10 0.058(6) 0.073(8) 0.081(8) 0.045(6) 0.013(6) -0.011(5)
C11 0.065(6) 0.077(8) 0.043(5) 0.021(5) 0.015(4) -0.003(5)
C12 0.040(4) 0.050(5) 0.047(5) 0.013(4) 0.003(4) -0.005(4)
C13 0.028(3) 0.021(3) 0.034(4) -0.002(3) -0.005(3) 0.001(3)
C14 0.036(4) 0.045(4) 0.033(4) -0.008(3) -0.009(3) 0.004(4)
C15 0.052(5) 0.044(5) 0.035(4) -0.010(4) 0.001(4) 0.011(4)
C16 0.045(5) 0.041(4) 0.042(5) -0.004(4) -0.008(4) 0.019(4)
C17 0.036(4) 0.037(4) 0.044(4) -0.006(4) -0.013(3) 0.010(4)
C18 0.039(4) 0.025(3) 0.024(3) 0.001(3) -0.006(3) -0.003(3)
C19 0.044(5) 0.041(4) 0.028(4) 0.002(3) -0.007(3) -0.007(4)
C20 0.047(5) 0.044(5) 0.037(4) 0.005(4) -0.014(4) -0.013(4)
C21 0.102(8) 0.041(5) 0.045(5) 0.001(4) -0.008(5) -0.026(5)
C22 0.121(10) 0.047(5) 0.041(5) 0.019(4) -0.022(6) -0.034(6)
C23 0.087(7) 0.055(6) 0.033(5) 0.008(4) -0.022(5) -0.029(5)
C24 0.039(4) 0.033(4) 0.024(4) 0.008(3) -0.011(3) -0.011(3)
C25 0.036(4) 0.036(4) 0.025(4) 0.004(3) -0.006(3) -0.002(3)
C26 0.048(5) 0.038(4) 0.051(5) -0.005(4) -0.023(4) 0.002(4)
C27 0.072(6) 0.041(5) 0.052(5) -0.002(4) -0.031(5) -0.003(5)
C28 0.092(7) 0.061(6) 0.023(4) -0.010(4) -0.018(4) -0.021(6)
C29 0.063(6) 0.066(6) 0.038(5) -0.017(5) -0.004(4) 0.005(5)
C30 0.042(4) 0.051(5) 0.034(4) -0.010(4) -0.005(3) -0.003(4)
C31 0.029(4) 0.046(5) 0.042(4) -0.008(4) -0.014(3) 0.004(3)
C32 0.039(5) 0.073(7) 0.081(7) -0.031(6) -0.024(5) 0.020(5)
C33 0.042(6) 0.122(11) 0.127(12) -0.076(10) -0.031(7) 0.044(7)
C34 0.049(6) 0.167(11) 0.073(7) -0.027(8) 0.004(6) -0.006(7)
C35 0.045(5) 0.149(8) 0.061(5) -0.010(6) 0.002(5) -0.014(5)
C36 0.037(4) 0.112(8) 0.040(4) -0.004(5) 0.005(4) -0.015(5)
C37 0.049(5) 0.056(5) 0.018(3) 0.005(3) 0.006(3) -0.011(4)
C38 0.032(4) 0.063(6) 0.033(4) -0.005(4) 0.004(3) -0.002(4)
C39 0.030(4) 0.040(4) 0.042(4) -0.004(3) -0.003(3) -0.004(3)
C40 0.093(5) 0.130(7) 0.040(4) 0.036(5) 0.014(4) 0.000(6)
C41 0.022(4) 0.075(7) 0.073(7) 0.007(5) -0.003(4) 0.014(4)
C42 0.043(4) 0.033(4) 0.030(4) 0.000(3) -0.005(3) -0.014(4)
C43 0.043(4) 0.055(5) 0.023(4) 0.000(3) 0.005(3) -0.011(4)
C44 0.032(4) 0.036(4) 0.049(4) -0.014(3) 0.020(3) -0.007(3)
C45 0.071(6) 0.055(5) 0.016(3) 0.003(3) -0.002(4) -0.004(5)
C46 0.084(5) 0.060(4) 0.119(6) 0.003(5) 0.073(5) 0.011(4)
C47 0.050(5) 0.035(4) 0.039(4) -0.007(3) -0.010(4) 0.004(4)
C48 0.066(6) 0.027(4) 0.049(5) -0.003(4) -0.020(4) -0.010(4)
C49 0.037(4) 0.028(4) 0.057(5) 0.007(4) -0.016(4) -0.009(3)
C50 0.098(8) 0.041(5) 0.041(5) -0.022(4) -0.007(5) 0.001(5)
C51 0.049(4) 0.091(6) 0.138(6) 0.043(5) 0.014(5) -0.033(4)
F1 0.093(10) 0.137(11) 0.049(8) 0.050(8) 0.006(8) 0.011(10)
F2 0.089(9) 0.137(11) 0.059(8) 0.050(9) 0.022(8) -0.017(10)
F3 0.126(11) 0.145(11) 0.037(7) 0.021(9) 0.003(9) 0.000(11)
F4 0.039(3) 0.142(6) 0.085(4) 0.018(4) 0.020(3) 0.037(4)
F5 0.064(4) 0.049(4) 0.248(11) 0.020(5) 0.005(5) 0.017(3)
F6 0.083(5) 0.182(8) 0.081(5) -0.016(5) -0.021(4) 0.087(5)
F7 0.072(4) 0.089(4) 0.052(3) 0.030(3) -0.006(3) 0.023(3)
F8 0.145(6) 0.068(4) 0.043(3) 0.001(3) -0.051(4) -0.003(4)
F9 0.093(4) 0.055(3) 0.056(3) 0.026(3) 0.004(3) -0.009(3)
F10 0.104(4) 0.071(4) 0.151(5) 0.005(4) 0.086(4) 0.022(4)
F11 0.065(4) 0.147(7) 0.049(3) -0.010(4) 0.028(3) 0.017(4)
F12 0.039(3) 0.149(7) 0.095(5) 0.016(5) 0.005(3) 0.016(4)
F13 0.176(8) 0.070(4) 0.043(3) -0.004(3) 0.013(4) 0.027(5)
F14 0.145(7) 0.119(6) 0.069(4) -0.032(4) 0.001(4) 0.074(6)
F15 0.182(9) 0.124(7) 0.116(7) -0.085(6) 0.020(6) -0.067(7)
F16 0.091(5) 0.117(6) 0.157(6) 0.005(5) 0.012(5) -0.075(4)
F17 0.067(4) 0.138(6) 0.133(6) 0.084(5) 0.010(4) -0.020(4)
F18 0.049(4) 0.107(5) 0.180(7) 0.030(5) 0.040(4) -0.013(4)
O1 0.035(3) 0.033(3) 0.029(3) -0.003(2) -0.006(2) 0.008(2)
O2 0.035(3) 0.030(2) 0.023(2) -0.003(2) -0.0024(18) -0.004(2)
O3 0.050(3) 0.030(3) 0.028(2) -0.003(2) -0.021(2) 0.005(2)
O4 0.044(3) 0.039(3) 0.022(2) 0.005(2) 0.006(2) -0.003(2)
O5 0.030(2) 0.035(3) 0.027(2) -0.001(2) 0.007(2) 0.004(2)
O7 0.034(3) 0.033(3) 0.025(2) 0.000(2) 0.007(2) 0.001(2)
O8 0.037(3) 0.029(3) 0.037(3) -0.012(2) 0.003(2) -0.006(2)
O9 0.036(3) 0.036(3) 0.036(3) 0.007(2) 0.002(2) -0.006(2)
P1 0.0290(8) 0.0303(9) 0.0256(8) 0.0001(8) -0.0084(7) 0.0006(8)
P2 0.0237(8) 0.0251(9) 0.0208(8) 0.0020(7) -0.0029(6) -0.0033(7)
F108 0.041(3) 0.079(4) 0.133(6) 0.057(4) 0.026(3) 0.007(3)
F107 0.152(7) 0.102(6) 0.075(4) -0.042(4) 0.076(5) -0.044(5)
F109 0.058(3) 0.059(3) 0.070(4) 0.035(3) 0.016(3) 0.000(3)
F110 0.093(4) 0.044(3) 0.091(4) 0.028(3) 0.019(4) 0.027(3)
F111 0.108(5) 0.036(3) 0.072(4) -0.015(3) -0.001(3) 0.018(3)
F112 0.058(4) 0.061(4) 0.142(6) -0.007(4) 0.012(4) 0.020(3)
F115 0.052(4) 0.052(3) 0.166(7) -0.033(4) -0.023(4) 0.016(3)
F113 0.053(4) 0.203(10) 0.128(7) -0.076(7) -0.035(4) 0.032(5)
F114 0.066(4) 0.108(6) 0.179(8) 0.037(5) 0.042(5) 0.016(4)
F105 0.051(4) 0.091(5) 0.180(8) 0.012(5) -0.041(4) 0.000(4)
F104 0.135(6) 0.114(5) 0.111(5) 0.040(5) -0.018(5) -0.059(5)
F106 0.088(5) 0.066(4) 0.121(5) -0.027(4) 0.004(4) 0.006(4)
F117 0.085(4) 0.143(6) 0.113(5) 0.071(5) -0.019(4) -0.068(4)
F118 0.120(6) 0.069(4) 0.159(7) 0.059(5) 0.080(6) 0.025(4)
F116 0.163(8) 0.097(6) 0.066(4) 0.005(4) -0.003(5) 0.000(5)
Gd1 0.02227(14) 0.02205(13) 0.01883(13) 0.00052(13) -0.00052(12) 0.00028(14)
O6 0.034(3) 0.039(3) 0.021(2) 0.006(2) 0.001(2) 0.002(2)
Gd101 0.01783(12) 0.02646(14) 0.02299(15) 0.00463(14) 0.00230(13) 0.00210(14)
C149 0.033(4) 0.066(6) 0.044(5) 0.015(4) 0.000(4) -0.008(4)
C151 0.053(5) 0.103(7) 0.056(5) 0.047(5) -0.002(4) -0.039(5)
C148 0.049(5) 0.059(6) 0.065(6) 0.012(5) 0.018(5) 0.001(5)
C147 0.042(4) 0.046(5) 0.059(5) -0.015(5) 0.010(4) -0.012(4)
O108 0.018(2) 0.035(3) 0.069(4) 0.007(3) 0.015(2) 0.000(2)
C150 0.034(5) 0.086(7) 0.135(9) -0.008(7) 0.035(6) 0.008(5)
O105 0.028(3) 0.029(3) 0.045(3) 0.007(2) -0.008(2) 0.000(2)
C139 0.039(5) 0.050(5) 0.063(6) -0.001(5) 0.011(4) 0.004(4)
C138 0.054(6) 0.062(6) 0.067(6) 0.015(5) -0.024(5) -0.024(5)
C137 0.095(3) 0.125(4) 0.096(3) 0.048(3) -0.046(3) -0.029(3)
O104 0.045(3) 0.074(4) 0.056(3) 0.031(3) -0.033(3) -0.025(3)
C141 0.066(5) 0.047(5) 0.064(5) 0.009(4) -0.012(4) -0.016(4)
O101 0.025(2) 0.034(3) 0.028(2) -0.001(2) -0.0022(19) 0.000(2)
P101 0.0252(8) 0.0253(8) 0.0218(8) 0.0021(7) 0.0013(7) 0.0005(7)
C131 0.042(4) 0.027(3) 0.021(3) -0.002(3) 0.001(3) -0.002(3)
C136 0.055(5) 0.029(4) 0.037(4) 0.003(3) 0.000(3) 0.004(4)
C135 0.085(7) 0.025(4) 0.037(4) 0.010(3) 0.006(4) -0.002(4)
C134 0.084(7) 0.032(4) 0.032(4) 0.003(3) 0.010(4) -0.023(4)
C133 0.048(5) 0.039(4) 0.035(4) -0.003(3) 0.010(3) -0.016(4)
C132 0.035(4) 0.028(4) 0.027(3) -0.005(3) 0.004(3) -0.004(3)
C124 0.028(3) 0.023(3) 0.033(4) 0.003(3) -0.003(3) -0.007(3)
C119 0.025(3) 0.025(3) 0.038(4) 0.001(3) 0.000(3) -0.011(3)
O103 0.023(2) 0.038(3) 0.031(3) 0.000(2) -0.0003(19) 0.006(2)
C118 0.020(3) 0.028(4) 0.034(4) 0.000(3) 0.006(3) 0.000(3)
C113 0.027(4) 0.032(4) 0.029(3) -0.002(3) 0.007(3) -0.001(3)
P102 0.0215(8) 0.0267(9) 0.0295(9) -0.0018(7) 0.0035(7) 0.0008(7)
O102 0.021(2) 0.026(2) 0.037(3) 0.000(2) 0.003(2) 0.0044(19)
C107 0.033(4) 0.020(3) 0.045(4) -0.010(3) -0.010(3) 0.002(3)
C108 0.042(5) 0.027(4) 0.071(6) -0.004(4) -0.010(4) 0.013(3)
C109 0.063(6) 0.032(5) 0.116(10) -0.004(5) -0.039(7) 0.015(4)
C112 0.036(4) 0.045(5) 0.038(4) 0.002(4) -0.002(3) -0.012(4)
C111 0.068(6) 0.047(5) 0.052(5) 0.016(4) -0.017(5) -0.019(5)
C101 0.033(4) 0.049(4) 0.025(3) -0.007(4) 0.002(3) -0.009(4)
C106 0.056(6) 0.046(5) 0.052(5) -0.011(4) 0.008(4) 0.001(4)
C102 0.049(5) 0.063(6) 0.038(4) 0.005(4) -0.004(4) -0.010(5)
C103 0.051(5) 0.089(8) 0.045(5) 0.010(5) -0.007(4) -0.014(6)
C104 0.067(7) 0.084(8) 0.043(5) -0.003(5) 0.003(5) -0.036(6)
C114 0.036(4) 0.046(5) 0.045(4) -0.002(4) 0.014(3) 0.007(4)
C115 0.034(4) 0.059(6) 0.047(5) 0.000(4) 0.021(4) 0.003(4)
C116 0.028(4) 0.045(5) 0.064(5) -0.003(4) 0.017(4) -0.002(3)
C117 0.024(3) 0.031(4) 0.056(5) -0.001(3) 0.003(3) -0.002(3)
C120 0.021(4) 0.036(4) 0.057(5) -0.006(4) -0.004(3) 0.003(3)
C121 0.032(4) 0.032(4) 0.070(6) 0.002(4) -0.014(4) 0.010(4)
C122 0.057(6) 0.042(5) 0.060(6) 0.009(4) -0.036(5) 0.001(4)
C123 0.049(5) 0.032(4) 0.033(4) 0.003(3) -0.010(3) 0.000(4)
C125 0.038(4) 0.031(4) 0.023(3) 0.003(3) 0.007(3) 0.004(3)
C126 0.057(5) 0.039(4) 0.024(4) -0.006(3) 0.005(3) 0.004(4)
C130 0.049(5) 0.049(5) 0.032(4) 0.010(4) 0.006(4) -0.002(4)
O107 0.030(3) 0.029(2) 0.032(2) 0.005(2) 0.007(2) 0.006(2)
C144 0.033(4) 0.033(4) 0.040(4) -0.002(3) -0.005(3) 0.003(3)
C143 0.036(4) 0.036(4) 0.041(4) 0.007(3) 0.004(3) -0.001(3)
C142 0.029(4) 0.041(4) 0.031(4) 0.006(3) -0.001(3) -0.006(3)
O106 0.030(3) 0.026(3) 0.036(3) 0.004(2) 0.007(2) 0.001(2)
C145 0.036(4) 0.036(4) 0.049(5) 0.006(4) 0.015(4) -0.004(3)
C146 0.042(5) 0.036(5) 0.046(4) 0.005(4) 0.011(4) 0.006(3)
C105 0.083(8) 0.075(7) 0.059(7) -0.025(6) 0.010(6) -0.022(7)
C128 0.078(7) 0.082(7) 0.022(4) 0.004(4) 0.019(4) 0.011(6)
C140 0.098(3) 0.128(4) 0.098(3) 0.048(3) -0.047(3) -0.029(3)
C127 0.068(6) 0.060(6) 0.030(4) -0.002(4) -0.001(4) 0.001(5)
C110 0.088(8) 0.037(5) 0.093(9) 0.015(5) -0.048(8) -0.007(6)
C129 0.061(6) 0.081(7) 0.047(5) 0.012(5) 0.025(5) 0.003(5)
O109 0.025(3) 0.056(4) 0.033(3) 0.018(3) 0.004(2) -0.006(2)
F103 0.098(3) 0.129(4) 0.099(3) 0.048(3) -0.048(3) -0.029(3)
F101 0.133(5) 0.135(5) 0.130(5) 0.046(4) -0.061(4) -0.020(4)
F102 0.124(5) 0.164(5) 0.108(4) 0.051(4) -0.026(4) -0.020(4)
F22 0.132(8) 0.110(8) 0.060(5) 0.040(6) 0.011(6) -0.007(8)
F23 0.075(6) 0.157(9) 0.042(5) 0.032(6) -0.007(5) -0.003(7)
F21 0.084(6) 0.153(9) 0.038(4) 0.031(5) 0.035(4) 0.026(7)

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.05844(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . C2 . 1.382(10) yes
C1 . C6 . 1.397(10) yes
C1 . P2 . 1.803(7) yes
C2 . C3 . 1.370(10) yes
C2 . H21 . 0.954 no
C3 . C4 . 1.382(12) yes
C3 . H31 . 0.976 no
C4 . C5 . 1.376(12) yes
C4 . H41 . 0.955 no
C5 . C6 . 1.377(10) yes
C5 . H51 . 0.961 no
C6 . H61 . 0.974 no
C7 . C8 . 1.387(11) yes
C7 . C12 . 1.375(11) yes
C7 . P2 . 1.784(7) yes
C8 . C9 . 1.399(12) yes
C8 . H81 . 0.970 no
C9 . C10 . 1.374(16) yes
C9 . H91 . 0.975 no
C10 . C11 . 1.356(16) yes
C10 . H101 . 0.966 no
C11 . C12 . 1.384(12) yes
C11 . H111 . 0.975 no
C12 . H121 . 0.983 no
C13 . C14 . 1.392(10) yes
C13 . C18 . 1.374(9) yes
C13 . P2 . 1.806(7) yes
C14 . C15 . 1.364(11) yes
C14 . H141 . 0.963 no
C15 . C16 . 1.389(11) yes
C15 . H151 . 0.964 no
C16 . C17 . 1.377(11) yes
C16 . H161 . 0.958 no
C17 . C18 . 1.375(10) yes
C17 . H171 . 0.969 no
C18 . O3 . 1.380(8) yes
C19 . C20 . 1.374(11) yes
C19 . C24 . 1.388(10) yes
C19 . O3 . 1.377(9) yes
C20 . C21 . 1.392(12) yes
C20 . H201 . 0.967 no
C21 . C22 . 1.384(13) yes
C21 . H211 . 0.959 no
C22 . C23 . 1.385(12) yes
C22 . H221 . 0.958 no
C23 . C24 . 1.388(11) yes
C23 . H231 . 0.964 no
C24 . P1 . 1.797(7) yes
C25 . C26 . 1.411(10) yes
C25 . C30 . 1.388(11) yes
C25 . P1 . 1.788(7) yes
C26 . C27 . 1.382(12) yes
C26 . H261 . 0.961 no
C27 . C28 . 1.368(14) yes
C27 . H271 . 0.966 no
C28 . C29 . 1.373(14) yes
C28 . H281 . 0.956 no
C29 . C30 . 1.387(11) yes
C29 . H291 . 0.981 no
C30 . H301 . 0.952 no
C31 . C32 . 1.380(13) yes
C31 . C36 . 1.385(13) yes
C31 . P1 . 1.782(8) yes
C32 . C33 . 1.440(16) yes
C32 . H321 . 0.977 no
C33 . C34 . 1.38(2) yes
C33 . H331 . 0.972 no
C34 . C35 . 1.32(2) yes
C34 . H341 . 0.980 no
C35 . C36 . 1.377(14) yes
C35 . H351 . 0.975 no
C36 . H361 . 1.002 no
C37 . C38 . 1.379(12) yes
C37 . C40 . 1.530(12) yes
C37 . O4 . 1.237(9) yes
C38 . C39 . 1.400(11) yes
C38 . H381 . 0.969 no
C39 . C41 . 1.533(11) yes
C39 . O5 . 1.236(9) yes
C40 . F1 . 1.34(3) yes
C40 . F2 . 1.29(3) yes
C40 . F3 . 1.28(3) yes
C40 . F22 . 1.325(19) yes
C40 . F23 . 1.334(18) yes
C40 . F21 . 1.317(17) yes
C41 . F4 . 1.340(11) yes
C41 . F5 . 1.314(12) yes
C41 . F6 . 1.276(12) yes
C42 . C43 . 1.382(11) yes
C42 . C45 . 1.521(11) yes
C42 . O6 . 1.241(9) yes
C43 . C44 . 1.393(12) yes
C43 . H431 . 0.966 no
C44 . C46 . 1.547(12) yes
C44 . O7 . 1.241(9) yes
C45 . F7 . 1.334(11) yes
C45 . F8 . 1.310(9) yes
C45 . F9 . 1.335(10) yes
C46 . F10 . 1.262(13) yes
C46 . F11 . 1.328(14) yes
C46 . F12 . 1.338(16) yes
C47 . C48 . 1.394(13) yes
C47 . C50 . 1.523(12) yes
C47 . O8 . 1.246(9) yes
C48 . C49 . 1.378(12) yes
C48 . H481 . 0.961 no
C49 . C51 . 1.521(13) yes
C49 . O9 . 1.252(9) yes
C50 . F13 . 1.293(11) yes
C50 . F14 . 1.348(13) yes
C50 . F15 . 1.277(12) yes
C51 . F16 . 1.326(16) yes
C51 . F17 . 1.287(15) yes
C51 . F18 . 1.292(16) yes
O1 . P1 . 1.491(5) yes
O1 . Gd1 . 2.281(5) yes
O2 . P2 . 1.481(5) yes
O2 . Gd1 . 2.304(5) yes
O4 . Gd1 . 2.444(5) yes
O5 . Gd1 . 2.385(5) yes
O7 . Gd1 . 2.420(5) yes
O8 . Gd1 . 2.403(4) yes
O9 . Gd1 . 2.418(5) yes
F108 . C145 . 1.327(10) yes
F107 . C145 . 1.294(10) yes
F109 . C145 . 1.342(9) yes
F110 . C146 . 1.329(9) yes
F111 . C146 . 1.338(10) yes
F112 . C146 . 1.324(10) yes
F115 . C150 . 1.287(14) yes
F113 . C150 . 1.261(16) yes
F114 . C150 . 1.317(13) yes
F105 . C141 . 1.295(12) yes
F104 . C141 . 1.282(12) yes
F106 . C141 . 1.314(12) yes
F117 . C151 . 1.299(11) yes
F118 . C151 . 1.314(14) yes
F116 . C151 . 1.284(13) yes
Gd1 . O6 . 2.380(5) yes
Gd101 . O108 . 2.365(5) yes
Gd101 . O105 . 2.438(5) yes
Gd101 . O104 . 2.376(5) yes
Gd101 . O101 . 2.298(5) yes
Gd101 . O102 . 2.264(4) yes
Gd101 . O107 . 2.376(5) yes
Gd101 . O106 . 2.414(5) yes
Gd101 . O109 . 2.425(5) yes
C149 . C151 . 1.530(13) yes
C149 . C148 . 1.409(13) yes
C149 . O109 . 1.223(9) yes
C148 . C147 . 1.374(13) yes
C148 . H1481 . 0.989 no
C147 . O108 . 1.249(10) yes
C147 . C150 . 1.572(14) yes
O105 . C139 . 1.198(11) yes
C139 . C138 . 1.409(14) yes
C139 . C141 . 1.568(13) yes
C138 . C137 . 1.412(16) yes
C138 . H1381 . 0.979 no
C137 . O104 . 1.213(14) yes
C137 . C140 . 1.499(18) yes
O101 . P101 . 1.508(5) yes
P101 . C131 . 1.787(7) yes
P101 . C124 . 1.806(7) yes
P101 . C125 . 1.807(7) yes
C131 . C136 . 1.379(10) yes
C131 . C132 . 1.407(10) yes
C136 . C135 . 1.388(11) yes
C136 . H1361 . 0.966 no
C135 . C134 . 1.378(14) yes
C135 . H1351 . 0.976 no
C134 . C133 . 1.372(13) yes
C134 . H1341 . 0.954 no
C133 . C132 . 1.384(10) yes
C133 . H1331 . 0.973 no
C132 . H1321 . 0.960 no
C124 . C119 . 1.389(10) yes
C124 . C123 . 1.391(10) yes
C119 . O103 . 1.381(8) yes
C119 . C120 . 1.367(10) yes
O103 . C118 . 1.380(8) yes
C118 . C113 . 1.394(10) yes
C118 . C117 . 1.395(10) yes
C113 . P102 . 1.807(7) yes
C113 . C114 . 1.377(10) yes
P102 . O102 . 1.497(5) yes
P102 . C107 . 1.783(8) yes
P102 . C101 . 1.789(7) yes
C107 . C108 . 1.383(10) yes
C107 . C112 . 1.392(11) yes
C108 . C109 . 1.381(14) yes
C108 . H1081 . 0.976 no
C109 . C110 . 1.374(17) yes
C109 . H1091 . 0.980 no
C112 . C111 . 1.367(12) yes
C112 . H1121 . 0.973 no
C111 . C110 . 1.360(16) yes
C111 . H1111 . 0.965 no
C101 . C106 . 1.376(12) yes
C101 . C102 . 1.397(12) yes
C106 . C105 . 1.403(14) yes
C106 . H1061 . 0.988 no
C102 . C103 . 1.395(13) yes
C102 . H1021 . 0.963 no
C103 . C104 . 1.357(16) yes
C103 . H1031 . 0.973 no
C104 . C105 . 1.366(17) yes
C104 . H1041 . 0.965 no
C114 . C115 . 1.379(12) yes
C114 . H1141 . 0.971 no
C115 . C116 . 1.374(13) yes
C115 . H1151 . 0.974 no
C116 . C117 . 1.370(12) yes
C116 . H1161 . 0.949 no
C117 . H1171 . 0.968 no
C120 . C121 . 1.373(12) yes
C120 . H1201 . 0.968 no
C121 . C122 . 1.391(13) yes
C121 . H1211 . 0.963 no
C122 . C123 . 1.390(12) yes
C122 . H1221 . 0.964 no
C123 . H1231 . 0.969 no
C125 . C126 . 1.379(11) yes
C125 . C130 . 1.399(11) yes
C126 . C127 . 1.370(11) yes
C126 . H1261 . 0.976 no
C130 . C129 . 1.400(12) yes
C130 . H1301 . 0.961 no
O107 . C144 . 1.270(9) yes
C144 . C143 . 1.398(11) yes
C144 . C146 . 1.487(10) yes
C143 . C142 . 1.393(11) yes
C143 . H1431 . 0.977 no
C142 . O106 . 1.256(9) yes
C142 . C145 . 1.489(10) yes
C105 . H1051 . 0.978 no
C128 . C127 . 1.350(14) yes
C128 . C129 . 1.396(15) yes
C128 . H1281 . 0.963 no
C140 . F103 . 1.225(15) yes
C140 . F101 . 1.255(19) yes
C140 . F102 . 1.354(19) yes
C127 . H1271 . 0.965 no
C110 . H1101 . 0.970 no
C129 . H1291 . 0.956 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 . C6 . 120.1(6) yes
C2 . C1 . P2 . 117.5(5) yes
C6 . C1 . P2 . 122.4(5) yes
C1 . C2 . C3 . 119.2(7) yes
C1 . C2 . H21 . 120.3 no
C3 . C2 . H21 . 120.5 no
C2 . C3 . C4 . 121.2(8) yes
C2 . C3 . H31 . 118.9 no
C4 . C3 . H31 . 119.8 no
C3 . C4 . C5 . 119.6(7) yes
C3 . C4 . H41 . 119.7 no
C5 . C4 . H41 . 120.7 no
C4 . C5 . C6 . 120.1(7) yes
C4 . C5 . H51 . 119.1 no
C6 . C5 . H51 . 120.8 no
C1 . C6 . C5 . 119.7(7) yes
C1 . C6 . H61 . 119.8 no
C5 . C6 . H61 . 120.4 no
C8 . C7 . C12 . 119.2(7) yes
C8 . C7 . P2 . 121.2(6) yes
C12 . C7 . P2 . 119.6(6) yes
C7 . C8 . C9 . 119.0(9) yes
C7 . C8 . H81 . 120.9 no
C9 . C8 . H81 . 120.1 no
C8 . C9 . C10 . 120.9(9) yes
C8 . C9 . H91 . 120.0 no
C10 . C9 . H91 . 119.2 no
C9 . C10 . C11 . 119.5(9) yes
C9 . C10 . H101 . 121.0 no
C11 . C10 . H101 . 119.6 no
C10 . C11 . C12 . 120.6(10) yes
C10 . C11 . H111 . 120.0 no
C12 . C11 . H111 . 119.4 no
C11 . C12 . C7 . 120.7(9) yes
C11 . C12 . H121 . 119.9 no
C7 . C12 . H121 . 119.4 no
C14 . C13 . C18 . 118.9(6) yes
C14 . C13 . P2 . 121.8(5) yes
C18 . C13 . P2 . 119.2(5) yes
C13 . C14 . C15 . 120.3(7) yes
C13 . C14 . H141 . 119.9 no
C15 . C14 . H141 . 119.8 no
C14 . C15 . C16 . 120.3(7) yes
C14 . C15 . H151 . 120.3 no
C16 . C15 . H151 . 119.3 no
C15 . C16 . C17 . 119.5(7) yes
C15 . C16 . H161 . 119.2 no
C17 . C16 . H161 . 121.3 no
C16 . C17 . C18 . 119.9(7) yes
C16 . C17 . H171 . 120.0 no
C18 . C17 . H171 . 120.0 no
C17 . C18 . C13 . 121.0(7) yes
C17 . C18 . O3 . 121.1(6) yes
C13 . C18 . O3 . 117.8(6) yes
C20 . C19 . C24 . 121.8(7) yes
C20 . C19 . O3 . 122.8(7) yes
C24 . C19 . O3 . 115.2(7) yes
C19 . C20 . C21 . 119.0(7) yes
C19 . C20 . H201 . 119.8 no
C21 . C20 . H201 . 121.2 no
C20 . C21 . C22 . 120.3(8) yes
C20 . C21 . H211 . 119.5 no
C22 . C21 . H211 . 120.2 no
C21 . C22 . C23 . 119.6(8) yes
C21 . C22 . H221 . 120.5 no
C23 . C22 . H221 . 119.9 no
C22 . C23 . C24 . 120.9(8) yes
C22 . C23 . H231 . 119.2 no
C24 . C23 . H231 . 119.8 no
C23 . C24 . C19 . 118.3(7) yes
C23 . C24 . P1 . 120.8(6) yes
C19 . C24 . P1 . 120.5(5) yes
C26 . C25 . C30 . 120.1(7) yes
C26 . C25 . P1 . 122.7(6) yes
C30 . C25 . P1 . 117.2(6) yes
C25 . C26 . C27 . 118.7(8) yes
C25 . C26 . H261 . 119.7 no
C27 . C26 . H261 . 121.6 no
C26 . C27 . C28 . 121.6(8) yes
C26 . C27 . H271 . 118.6 no
C28 . C27 . H271 . 119.8 no
C27 . C28 . C29 . 119.1(7) yes
C27 . C28 . H281 . 119.5 no
C29 . C28 . H281 . 121.4 no
C28 . C29 . C30 . 121.8(9) yes
C28 . C29 . H291 . 119.0 no
C30 . C29 . H291 . 119.2 no
C25 . C30 . C29 . 118.7(8) yes
C25 . C30 . H301 . 120.0 no
C29 . C30 . H301 . 121.3 no
C32 . C31 . C36 . 119.7(9) yes
C32 . C31 . P1 . 123.1(8) yes
C36 . C31 . P1 . 117.2(7) yes
C31 . C32 . C33 . 117.9(12) yes
C31 . C32 . H321 . 120.4 no
C33 . C32 . H321 . 121.7 no
C32 . C33 . C34 . 118.9(11) yes
C32 . C33 . H331 . 117.9 no
C34 . C33 . H331 . 123.2 no
C33 . C34 . C35 . 122.3(11) yes
C33 . C34 . H341 . 114.2 no
C35 . C34 . H341 . 123.5 no
C34 . C35 . C36 . 119.8(14) yes
C34 . C35 . H351 . 117.8 no
C36 . C35 . H351 . 122.4 no
C31 . C36 . C35 . 121.4(12) yes
C31 . C36 . H361 . 119.5 no
C35 . C36 . H361 . 119.0 no
C38 . C37 . C40 . 116.4(8) yes
C38 . C37 . O4 . 129.8(7) yes
C40 . C37 . O4 . 113.9(9) yes
C37 . C38 . C39 . 120.3(7) yes
C37 . C38 . H381 . 120.8 no
C39 . C38 . H381 . 119.0 no
C38 . C39 . C41 . 117.7(7) yes
C38 . C39 . O5 . 129.1(7) yes
C41 . C39 . O5 . 113.1(7) yes
C37 . C40 . F1 . 113.4(13) yes
C37 . C40 . F2 . 111.6(14) yes
F1 . C40 . F2 . 100(2) yes
C37 . C40 . F3 . 112.8(16) yes
F1 . C40 . F3 . 102(2) yes
F2 . C40 . F3 . 116(2) yes
C37 . C40 . F22 . 111.2(12) yes
C37 . C40 . F23 . 111.9(11) yes
F22 . C40 . F23 . 104.7(14) yes
C37 . C40 . F21 . 115.5(11) yes
F22 . C40 . F21 . 107.5(14) yes
F23 . C40 . F21 . 105.3(13) yes
C39 . C41 . F4 . 114.0(8) yes
C39 . C41 . F5 . 110.3(7) yes
F4 . C41 . F5 . 104.5(9) yes
C39 . C41 . F6 . 113.9(8) yes
F4 . C41 . F6 . 106.7(8) yes
F5 . C41 . F6 . 106.8(10) yes
C43 . C42 . C45 . 115.7(7) yes
C43 . C42 . O6 . 128.0(7) yes
C45 . C42 . O6 . 116.2(7) yes
C42 . C43 . C44 . 121.8(7) yes
C42 . C43 . H431 . 118.3 no
C44 . C43 . H431 . 119.8 no
C43 . C44 . C46 . 117.1(8) yes
C43 . C44 . O7 . 128.4(7) yes
C46 . C44 . O7 . 114.4(9) yes
C42 . C45 . F7 . 112.3(6) yes
C42 . C45 . F8 . 112.7(7) yes
F7 . C45 . F8 . 107.7(8) yes
C42 . C45 . F9 . 111.9(7) yes
F7 . C45 . F9 . 104.4(8) yes
F8 . C45 . F9 . 107.3(7) yes
C44 . C46 . F10 . 113.1(9) yes
C44 . C46 . F11 . 113.1(11) yes
F10 . C46 . F11 . 114.7(11) yes
C44 . C46 . F12 . 108.7(10) yes
F10 . C46 . F12 . 104.3(13) yes
F11 . C46 . F12 . 101.7(9) yes
C48 . C47 . C50 . 118.7(8) yes
C48 . C47 . O8 . 127.8(7) yes
C50 . C47 . O8 . 113.4(8) yes
C47 . C48 . C49 . 119.9(7) yes
C47 . C48 . H481 . 120.6 no
C49 . C48 . H481 . 119.5 no
C48 . C49 . C51 . 118.3(9) yes
C48 . C49 . O9 . 127.8(8) yes
C51 . C49 . O9 . 113.9(9) yes
C47 . C50 . F13 . 113.4(7) yes
C47 . C50 . F14 . 108.9(8) yes
F13 . C50 . F14 . 103.9(10) yes
C47 . C50 . F15 . 115.4(10) yes
F13 . C50 . F15 . 110.5(9) yes
F14 . C50 . F15 . 103.4(9) yes
C49 . C51 . F16 . 113.5(12) yes
C49 . C51 . F17 . 112.4(9) yes
F16 . C51 . F17 . 107.2(10) yes
C49 . C51 . F18 . 112.8(10) yes
F16 . C51 . F18 . 103.9(10) yes
F17 . C51 . F18 . 106.4(13) yes
P1 . O1 . Gd1 . 162.4(3) yes
P2 . O2 . Gd1 . 162.0(3) yes
C18 . O3 . C19 . 118.5(5) yes
C37 . O4 . Gd1 . 132.1(5) yes
C39 . O5 . Gd1 . 134.1(5) yes
C44 . O7 . Gd1 . 133.2(5) yes
C47 . O8 . Gd1 . 137.2(5) yes
C49 . O9 . Gd1 . 136.7(5) yes
C24 . P1 . C25 . 106.3(3) yes
C24 . P1 . C31 . 104.9(4) yes
C25 . P1 . C31 . 108.4(3) yes
C24 . P1 . O1 . 115.6(3) yes
C25 . P1 . O1 . 109.6(3) yes
C31 . P1 . O1 . 111.7(3) yes
C13 . P2 . C1 . 106.1(3) yes
C13 . P2 . C7 . 105.6(3) yes
C1 . P2 . C7 . 109.6(3) yes
C13 . P2 . O2 . 115.1(3) yes
C1 . P2 . O2 . 109.3(3) yes
C7 . P2 . O2 . 111.0(3) yes
O4 . Gd1 . O7 . 136.28(17) yes
O4 . Gd1 . O9 . 133.90(17) yes
O7 . Gd1 . O9 . 71.54(17) yes
O4 . Gd1 . O8 . 70.09(17) yes
O7 . Gd1 . O8 . 138.69(17) yes
O9 . Gd1 . O8 . 69.21(17) yes
O4 . Gd1 . O5 . 71.51(16) yes
O7 . Gd1 . O5 . 138.71(16) yes
O9 . Gd1 . O5 . 113.69(17) yes
O8 . Gd1 . O5 . 71.27(17) yes
O4 . Gd1 . O2 . 78.25(16) yes
O7 . Gd1 . O2 . 76.55(16) yes
O9 . Gd1 . O2 . 146.12(16) yes
O8 . Gd1 . O2 . 144.25(16) yes
O5 . Gd1 . O2 . 83.48(17) yes
O4 . Gd1 . O1 . 74.30(18) yes
O7 . Gd1 . O1 . 77.58(17) yes
O9 . Gd1 . O1 . 80.75(18) yes
O8 . Gd1 . O1 . 83.91(17) yes
O5 . Gd1 . O1 . 142.87(16) yes
O4 . Gd1 . O6 . 141.26(17) yes
O7 . Gd1 . O6 . 71.93(16) yes
O9 . Gd1 . O6 . 72.58(17) yes
O8 . Gd1 . O6 . 107.31(17) yes
O5 . Gd1 . O6 . 71.31(16) yes
O2 . Gd1 . O1 . 103.41(17) yes
O2 . Gd1 . O6 . 87.12(17) yes
O1 . Gd1 . O6 . 144.40(17) yes
Gd1 . O6 . C42 . 135.2(5) yes
O108 . Gd101 . O105 . 74.36(18) yes
O108 . Gd101 . O104 . 81.4(2) yes
O105 . Gd101 . O104 . 69.96(19) yes
O108 . Gd101 . O101 . 105.93(19) yes
O105 . Gd101 . O101 . 137.95(17) yes
O104 . Gd101 . O101 . 151.99(19) yes
O108 . Gd101 . O102 . 146.00(18) yes
O105 . Gd101 . O102 . 73.88(17) yes
O104 . Gd101 . O102 . 98.8(2) yes
O101 . Gd101 . O102 . 89.87(17) yes
O108 . Gd101 . O107 . 69.25(16) yes
O105 . Gd101 . O107 . 133.71(16) yes
O104 . Gd101 . O107 . 77.1(2) yes
O101 . Gd101 . O107 . 80.40(17) yes
O102 . Gd101 . O107 . 144.29(16) yes
O108 . Gd101 . O106 . 135.79(17) yes
O105 . Gd101 . O106 . 125.40(17) yes
O104 . Gd101 . O106 . 72.46(19) yes
O101 . Gd101 . O106 . 84.53(17) yes
O102 . Gd101 . O106 . 74.40(16) yes
O108 . Gd101 . O109 . 72.15(18) yes
O105 . Gd101 . O109 . 68.49(17) yes
O104 . Gd101 . O109 . 135.23(18) yes
O101 . Gd101 . O109 . 71.74(17) yes
O102 . Gd101 . O109 . 85.15(18) yes
O107 . Gd101 . O106 . 70.53(15) yes
O107 . Gd101 . O109 . 122.99(18) yes
O106 . Gd101 . O109 . 148.68(17) yes
C151 . C149 . C148 . 117.6(8) yes
C151 . C149 . O109 . 114.1(8) yes
C148 . C149 . O109 . 128.3(8) yes
C149 . C151 . F118 . 115.9(8) yes
C149 . C151 . F117 . 117.2(9) yes
F118 . C151 . F117 . 108.0(11) yes
C149 . C151 . F116 . 108.4(10) yes
F118 . C151 . F116 . 99.8(9) yes
F117 . C151 . F116 . 105.7(9) yes
C149 . C148 . C147 . 121.2(8) yes
C149 . C148 . H1481 . 119.1 no
C147 . C148 . H1481 . 119.7 no
C148 . C147 . O108 . 129.0(9) yes
C148 . C147 . C150 . 121.5(9) yes
O108 . C147 . C150 . 109.5(9) yes
Gd101 . O108 . C147 . 133.1(6) yes
C147 . C150 . F114 . 110.2(11) yes
C147 . C150 . F115 . 113.1(10) yes
F114 . C150 . F115 . 108.7(10) yes
C147 . C150 . F113 . 110.6(10) yes
F114 . C150 . F113 . 104.8(12) yes
F115 . C150 . F113 . 109.1(13) yes
Gd101 . O105 . C139 . 136.5(6) yes
O105 . C139 . C138 . 127.8(9) yes
O105 . C139 . C141 . 115.7(8) yes
C138 . C139 . C141 . 116.4(8) yes
C139 . C138 . C137 . 119.0(9) yes
C139 . C138 . H1381 . 120.1 no
C137 . C138 . H1381 . 120.8 no
C138 . C137 . O104 . 128.9(11) yes
C138 . C137 . C140 . 113.2(11) yes
O104 . C137 . C140 . 117.9(13) yes
Gd101 . O104 . C137 . 136.8(8) yes
C139 . C141 . F106 . 107.9(8) yes
C139 . C141 . F105 . 110.4(9) yes
F106 . C141 . F105 . 105.6(9) yes
C139 . C141 . F104 . 112.9(8) yes
F106 . C141 . F104 . 111.0(10) yes
F105 . C141 . F104 . 108.8(10) yes
Gd101 . O101 . P101 . 167.9(3) yes
O101 . P101 . C131 . 111.9(3) yes
O101 . P101 . C124 . 115.5(3) yes
C131 . P101 . C124 . 106.6(3) yes
O101 . P101 . C125 . 109.8(3) yes
C131 . P101 . C125 . 105.9(3) yes
C124 . P101 . C125 . 106.5(3) yes
P101 . C131 . C136 . 118.5(6) yes
P101 . C131 . C132 . 121.8(5) yes
C136 . C131 . C132 . 119.6(7) yes
C131 . C136 . C135 . 119.9(8) yes
C131 . C136 . H1361 . 120.6 no
C135 . C136 . H1361 . 119.5 no
C136 . C135 . C134 . 119.7(8) yes
C136 . C135 . H1351 . 119.9 no
C134 . C135 . H1351 . 120.4 no
C135 . C134 . C133 . 121.5(7) yes
C135 . C134 . H1341 . 118.8 no
C133 . C134 . H1341 . 119.7 no
C134 . C133 . C132 . 119.2(8) yes
C134 . C133 . H1331 . 121.6 no
C132 . C133 . H1331 . 119.2 no
C131 . C132 . C133 . 120.1(7) yes
C131 . C132 . H1321 . 119.3 no
C133 . C132 . H1321 . 120.6 no
P101 . C124 . C119 . 119.7(5) yes
P101 . C124 . C123 . 121.8(6) yes
C119 . C124 . C123 . 118.5(7) yes
C124 . C119 . O103 . 115.3(6) yes
C124 . C119 . C120 . 121.7(7) yes
O103 . C119 . C120 . 123.0(7) yes
C119 . O103 . C118 . 121.4(5) yes
O103 . C118 . C113 . 118.0(6) yes
O103 . C118 . C117 . 120.3(6) yes
C113 . C118 . C117 . 121.4(7) yes
C118 . C113 . P102 . 117.5(5) yes
C118 . C113 . C114 . 117.9(7) yes
P102 . C113 . C114 . 124.6(6) yes
C113 . P102 . O102 . 114.1(3) yes
C113 . P102 . C107 . 105.3(3) yes
O102 . P102 . C107 . 109.7(3) yes
C113 . P102 . C101 . 106.8(3) yes
O102 . P102 . C101 . 109.5(3) yes
C107 . P102 . C101 . 111.5(4) yes
Gd101 . O102 . P102 . 166.2(3) yes
P102 . C107 . C108 . 122.3(6) yes
P102 . C107 . C112 . 118.4(6) yes
C108 . C107 . C112 . 119.2(7) yes
C107 . C108 . C109 . 119.7(9) yes
C107 . C108 . H1081 . 120.0 no
C109 . C108 . H1081 . 120.3 no
C108 . C109 . C110 . 120.5(10) yes
C108 . C109 . H1091 . 118.5 no
C110 . C109 . H1091 . 121.0 no
C107 . C112 . C111 . 119.8(8) yes
C107 . C112 . H1121 . 120.0 no
C111 . C112 . H1121 . 120.2 no
C112 . C111 . C110 . 121.1(10) yes
C112 . C111 . H1111 . 119.5 no
C110 . C111 . H1111 . 119.3 no
P102 . C101 . C106 . 124.9(7) yes
P102 . C101 . C102 . 116.0(6) yes
C106 . C101 . C102 . 119.0(8) yes
C101 . C106 . C105 . 120.3(10) yes
C101 . C106 . H1061 . 120.2 no
C105 . C106 . H1061 . 119.4 no
C101 . C102 . C103 . 120.0(9) yes
C101 . C102 . H1021 . 120.0 no
C103 . C102 . H1021 . 120.0 no
C102 . C103 . C104 . 120.0(10) yes
C102 . C103 . H1031 . 119.7 no
C104 . C103 . H1031 . 120.3 no
C103 . C104 . C105 . 121.2(9) yes
C103 . C104 . H1041 . 119.8 no
C105 . C104 . H1041 . 119.1 no
C113 . C114 . C115 . 121.1(8) yes
C113 . C114 . H1141 . 119.2 no
C115 . C114 . H1141 . 119.6 no
C114 . C115 . C116 . 120.1(7) yes
C114 . C115 . H1151 . 119.5 no
C116 . C115 . H1151 . 120.4 no
C115 . C116 . C117 . 120.7(7) yes
C115 . C116 . H1161 . 120.2 no
C117 . C116 . H1161 . 119.1 no
C118 . C117 . C116 . 118.7(7) yes
C118 . C117 . H1171 . 119.2 no
C116 . C117 . H1171 . 122.0 no
C119 . C120 . C121 . 119.4(8) yes
C119 . C120 . H1201 . 120.2 no
C121 . C120 . H1201 . 120.4 no
C120 . C121 . C122 . 120.9(7) yes
C120 . C121 . H1211 . 120.3 no
C122 . C121 . H1211 . 118.8 no
C121 . C122 . C123 . 119.1(7) yes
C121 . C122 . H1221 . 121.6 no
C123 . C122 . H1221 . 119.3 no
C124 . C123 . C122 . 120.4(7) yes
C124 . C123 . H1231 . 118.7 no
C122 . C123 . H1231 . 120.8 no
P101 . C125 . C126 . 122.4(6) yes
P101 . C125 . C130 . 117.1(6) yes
C126 . C125 . C130 . 120.6(7) yes
C125 . C126 . C127 . 120.8(8) yes
C125 . C126 . H1261 . 119.6 no
C127 . C126 . H1261 . 119.6 no
C125 . C130 . C129 . 118.1(8) yes
C125 . C130 . H1301 . 120.6 no
C129 . C130 . H1301 . 121.2 no
Gd101 . O107 . C144 . 132.4(4) yes
O107 . C144 . C143 . 127.2(7) yes
O107 . C144 . C146 . 114.6(6) yes
C143 . C144 . C146 . 118.1(7) yes
C144 . C143 . C142 . 120.9(7) yes
C144 . C143 . H1431 . 120.3 no
C142 . C143 . H1431 . 118.8 no
C143 . C142 . O106 . 127.0(7) yes
C143 . C142 . C145 . 118.5(7) yes
O106 . C142 . C145 . 114.4(7) yes
Gd101 . O106 . C142 . 133.4(5) yes
C142 . C145 . F109 . 115.0(7) yes
C142 . C145 . F108 . 111.0(7) yes
F109 . C145 . F108 . 105.1(6) yes
C142 . C145 . F107 . 112.7(7) yes
F109 . C145 . F107 . 107.2(7) yes
F108 . C145 . F107 . 105.2(8) yes
C144 . C146 . F111 . 111.7(7) yes
C144 . C146 . F110 . 116.7(7) yes
F111 . C146 . F110 . 105.4(7) yes
C144 . C146 . F112 . 112.3(7) yes
F111 . C146 . F112 . 105.6(7) yes
F110 . C146 . F112 . 104.2(7) yes
C106 . C105 . C104 . 119.6(10) yes
C106 . C105 . H1051 . 119.1 no
C104 . C105 . H1051 . 121.3 no
C127 . C128 . C129 . 121.9(8) yes
C127 . C128 . H1281 . 119.3 no
C129 . C128 . H1281 . 118.8 no
C137 . C140 . F103 . 120.3(13) yes
C137 . C140 . F101 . 114.4(14) yes
F103 . C140 . F101 . 108.3(14) yes
C137 . C140 . F102 . 108.1(14) yes
F103 . C140 . F102 . 108.3(14) yes
F101 . C140 . F102 . 94.1(13) yes
C126 . C127 . C128 . 119.4(9) yes
C126 . C127 . H1271 . 120.5 no
C128 . C127 . H1271 . 120.0 no
C109 . C110 . C111 . 119.6(9) yes
C109 . C110 . H1101 . 119.0 no
C111 . C110 . H1101 . 121.3 no
C130 . C129 . C128 . 119.1(9) yes
C130 . C129 . H1291 . 119.9 no
C128 . C129 . H1291 . 120.9 no
Gd101 . O109 . C149 . 132.6(5) yes
_database_code_depnum_ccdc_archive 'CCDC 941149'