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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DO3A-tBuO3_2-C-2
_database_code_depnum_ccdc_archive 'CCDC 2201928'
loop_
_audit_author_name
_audit_author_address
'Kirsten Christensen'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2022-08-17 deposited with the CCDC.	2022-12-27 downloaded from the CCDC.
;
#==============================================================================
_audit_creation_date             2021-09-02
_audit_creation_method           'CRYSTALS_ver_14.61_build_7932 '

_oxford_structure_analysis_title 7485
_chemical_name_systematic        .
_chemical_melting_point          'not measured'

_cell_length_a                   12.4765(3)
_cell_length_b                   13.7256(3)
_cell_length_c                   15.0782(3)
_cell_angle_alpha                71.979(2)
_cell_angle_beta                 88.7149(18)
_cell_angle_gamma                78.9608(19)
_cell_volume                     2408.12(10)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

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 0.0181 0.0091 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'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 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'
Br -0.6763 1.2805 17.1789 2.1723 5.2358 16.5796 5.6377 0.2609 3.9851 41.4328
2.9557 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
K 0.3868 1.0657 8.2186 12.7949 7.4398 0.7748 1.0519 213.1870 0.8659 41.6841
1.4228 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Na 0.1353 0.1239 4.7626 3.2850 3.1736 8.8422 1.2674 0.3136 1.1128 129.4240
0.6760 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            1

# Given Formula = C110 H208 Br2 Cl9 K1 N16 Na1 O24 
# Dc =      1.85 Fooo =   1425.00 Mu =     45.84 M =   2679.93
# Found Formula = C60 H107.99 Br2 Cl18.00 N8 Na2 O12 
# Dc =      1.36 FOOO =   1017.99 Mu =     61.75 M =   1977.49

_chemical_formula_sum            'C60 H108 Br2 Cl18 N8 Na2 O12'
_chemical_formula_moiety         'C54 H102 N8 Na2 O12, 6(C H Cl3), 2(Br)'
_chemical_compound_source        .
_chemical_formula_weight         1977.49


_cell_measurement_reflns_used    27929
_cell_measurement_theta_min      3.82
_cell_measurement_theta_max      76.16
_cell_measurement_temperature    150

_exptl_crystal_description       block
_exptl_crystal_colour            clear_pale_colourless
_exptl_crystal_size_min          0.10
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_max          0.20

_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1017.993
_exptl_absorpt_coefficient_mu    6.175

# Sheldrick geometric approximatio 0.42 0.54 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_exptl_absorpt_correction_T_min  0.35
_exptl_absorpt_correction_T_max  0.54
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  'focussing mirrors'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_cell_refinement       
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_data_reduction        
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_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            50946
_diffrn_reflns_av_unetI/netI     0.060
_reflns_number_total             9968
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_av_sigmaI/netI    0.0595
# Number of reflections with Friedels Law is 9968 
# Theoretical number of reflections is about 20112 


_diffrn_reflns_theta_min         3.612
_diffrn_reflns_theta_max         75.987
_diffrn_measured_fraction_theta_max 0.991

_diffrn_reflns_theta_full        73.257
_diffrn_measured_fraction_theta_full 0.999


_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_reflns_limit_h_min              -15
_reflns_limit_h_max              15
_reflns_limit_k_min              -16
_reflns_limit_k_max              17
_reflns_limit_l_min              0
_reflns_limit_l_max              18

_oxford_diffrn_Wilson_B_factor   3.28
_oxford_diffrn_Wilson_scale      0.04

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

_refine_diff_density_min         -0.81
_refine_diff_density_max         1.79


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

# Explicitly named reflections are ALWAYS excluded from R&wR 

# The values actually used during refinement 
# These are labelled "all" for compatibility with PLATON 
_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_refine_ls_number_restraints     12
_refine_ls_number_parameters     473
_refine_ls_number_reflns         9966
_refine_ls_R_factor_ref          0.0529
_refine_ls_wR_factor_ref         0.1363
_refine_ls_goodness_of_fit_ref   0.9928
_refine_ls_shift/su_max          0.0007743
_refine_ls_shift/su_mean         0.0000332


# Computed with I/sigma = -10 
_reflns_number_all               9966
_refine_ls_R_factor_all          0.0529
_refine_ls_wR_factor_all         0.1363

# Computed with I/sigma = +2 a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                8704
_refine_ls_R_factor_gt           0.0474
_refine_ls_wR_factor_gt          0.1308


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.08P)² + 2.63P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

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

# Replace last . with number of unfound hydrogen atoms attached 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
_atom_site_attached_hydrogens
Na1 Na 0.30717(7) 0.68361(7) 0.36871(6) 0.0246 1.0000 Uani . . . . . .
N2 N 0.36132(16) 0.55321(16) 0.53728(14) 0.0275 1.0000 Uani . . . . . .
C3 C 0.3284(2) 0.6146(2) 0.60116(17) 0.0307 1.0000 Uani . . . . . .
C4 C 0.3510(2) 0.7248(2) 0.56572(17) 0.0313 1.0000 Uani . . . . . .
N5 N 0.29222(17) 0.78798(16) 0.47686(14) 0.0265 1.0000 Uani . . . . . .
C6 C 0.1753(2) 0.82218(19) 0.49028(17) 0.0284 1.0000 Uani . . . . . .
C7 C 0.1068(2) 0.85994(19) 0.39898(18) 0.0295 1.0000 Uani . . . . . .
N8 N 0.11262(16) 0.77899(16) 0.35298(14) 0.0264 1.0000 Uani . . . . . .
C9 C 0.04323(19) 0.7027(2) 0.39746(18) 0.0293 1.0000 Uani . . . . . .
C10 C 0.0776(2) 0.6000(2) 0.37596(19) 0.0317 1.0000 Uani . . . . . .
N11 N 0.18863(16) 0.54407(16) 0.41389(15) 0.0279 1.0000 Uani . . . . . .
C12 C 0.1899(2) 0.49457(19) 0.51513(19) 0.0302 1.0000 Uani . . . . . .
C13 C 0.3045(2) 0.4644(2) 0.55959(19) 0.0322 1.0000 Uani . . . . . .
C14 C 0.4802(2) 0.5155(2) 0.54271(17) 0.0320 1.0000 Uani . . . . . .
C15 C 0.3451(2) 0.8760(2) 0.43136(19) 0.0316 1.0000 Uani . . . . . .
C16 C 0.4456(2) 0.8426(2) 0.38161(18) 0.0302 1.0000 Uani . . . . . .
O17 O 0.47425(15) 0.75762(14) 0.37261(13) 0.0321 1.0000 Uani . . . . . .
O18 O 0.49497(18) 0.92358(17) 0.34734(17) 0.0469 1.0000 Uani . . . . . .
C19 C 0.5904(3) 0.9196(3) 0.2874(2) 0.0447 1.0000 Uani . . . . . .
C20 C 0.5613(3) 0.8938(4) 0.2018(2) 0.0579 1.0000 Uani . . . . . .
C21 C 0.6860(3) 0.8415(4) 0.3428(3) 0.0635 1.0000 Uani . . . . . .
C22 C 0.6088(5) 1.0310(4) 0.2609(5) 0.0961 1.0000 Uani . . . . . .
C23 C 0.0843(2) 0.8265(2) 0.25340(18) 0.0342 1.0000 Uani . . . . . .
C24 C 0.1781(2) 0.8684(2) 0.19971(17) 0.0308 1.0000 Uani . . . . . .
O25 O 0.26954(15) 0.85368(16) 0.23181(13) 0.0348 1.0000 Uani . . . . . .
O26 O 0.14418(16) 0.92166(17) 0.11141(13) 0.0378 1.0000 Uani . . . . . .
C27 C 0.2195(2) 0.9667(2) 0.04051(18) 0.0377 1.0000 Uani . . . . . .
C28 C 0.3101(3) 0.8810(3) 0.0297(2) 0.0504 1.0000 Uani . . . . . .
C29 C 0.2609(3) 1.0512(3) 0.0666(2) 0.0461 1.0000 Uani . . . . . .
C30 C 0.1445(3) 1.0142(3) -0.0471(2) 0.0519 1.0000 Uani . . . . . .
C31 C 0.2290(2) 0.4666(2) 0.3668(2) 0.0343 1.0000 Uani . . . . . .
C32 C 0.2822(2) 0.5129(2) 0.27637(19) 0.0326 1.0000 Uani . . . . . .
O33 O 0.30231(19) 0.60002(17) 0.25088(15) 0.0434 1.0000 Uani . . . . . .
O34 O 0.30451(18) 0.44329(16) 0.23130(14) 0.0407 1.0000 Uani . . . . . .
C35 C 0.3581(3) 0.4653(3) 0.1403(2) 0.0465 1.0000 Uani . . . . . .
C36 C 0.4685(4) 0.4898(5) 0.1514(3) 0.0853 1.0000 Uani . . . . . .
C37 C 0.2841(5) 0.5512(3) 0.0689(3) 0.0748 1.0000 Uani . . . . . .
C38 C 0.3685(5) 0.3628(3) 0.1194(3) 0.0715 1.0000 Uani . . . . . .
Br40 Br -0.02265(2) 1.37107(2) 0.32318(2) 0.0363 1.0000 Uani . . . . . .
Cl42 Cl -0.2979(4) 0.5895(4) 0.1486(3) 0.0935 0.661(3) Uani D . P 1 1 .
Cl43 Cl -0.1021(4) 0.6117(4) 0.0459(3) 0.1247 0.661(3) Uani D . P 1 1 .
Cl44 Cl -0.1527(2) 0.69767(15) 0.2021(2) 0.0848 0.661(3) Uani D . P 1 1 .
C45 C 0.2191(3) 1.1865(2) 0.3593(2) 0.0433 1.0000 Uani . . . . . .
Cl46 Cl 0.35603(7) 1.18185(8) 0.39085(7) 0.0584 1.0000 Uani . . . . . .
Cl47 Cl 0.21427(9) 1.14175(7) 0.26255(6) 0.0621 1.0000 Uani . . . . . .
Cl48 Cl 0.15588(8) 1.11011(7) 0.45439(6) 0.0565 1.0000 Uani . . . . . .
C51 C -0.1197(3) 1.2225(3) 0.2033(2) 0.0481 1.0000 Uani . . . . . .
Cl52 Cl -0.26068(9) 1.27069(9) 0.18254(7) 0.0676 1.0000 Uani . . . . . .
Cl53 Cl -0.09685(10) 1.09205(7) 0.27470(8) 0.0725 1.0000 Uani . . . . . .
Cl54 Cl -0.05529(10) 1.23493(11) 0.09717(8) 0.0774 1.0000 Uani . . . . . .
H31 H 0.3678 0.5784 0.6600 0.0375 1.0000 Uiso R . . . . .
H32 H 0.2515 0.6173 0.6091 0.0371 1.0000 Uiso R . . . . .
H42 H 0.4274 0.7210 0.5558 0.0370 1.0000 Uiso R . . . . .
H41 H 0.3306 0.7600 0.6115 0.0379 1.0000 Uiso R . . . . .
H61 H 0.1657 0.8778 0.5175 0.0336 1.0000 Uiso R . . . . .
H62 H 0.1503 0.7634 0.5333 0.0326 1.0000 Uiso R . . . . .
H71 H 0.1327 0.9187 0.3567 0.0346 1.0000 Uiso R . . . . .
H72 H 0.0319 0.8825 0.4124 0.0349 1.0000 Uiso R . . . . .
H92 H 0.0490 0.6866 0.4657 0.0343 1.0000 Uiso R . . . . .
H91 H -0.0326 0.7301 0.3757 0.0354 1.0000 Uiso R . . . . .
H101 H 0.0250 0.5562 0.4015 0.0377 1.0000 Uiso R . . . . .
H102 H 0.0759 0.6150 0.3105 0.0377 1.0000 Uiso R . . . . .
H121 H 0.1578 0.4334 0.5305 0.0362 1.0000 Uiso R . . . . .
H122 H 0.1466 0.5437 0.5406 0.0357 1.0000 Uiso R . . . . .
H131 H 0.3010 0.4339 0.6278 0.0396 1.0000 Uiso R . . . . .
H132 H 0.3460 0.4115 0.5354 0.0392 1.0000 Uiso R . . . . .
H141 H 0.5005 0.4549 0.5995 0.0376 1.0000 Uiso R . . . . .
H142 H 0.5151 0.5720 0.5461 0.0379 1.0000 Uiso R . . . . .
H152 H 0.3667 0.9075 0.4755 0.0385 1.0000 Uiso R . . . . .
H151 H 0.2938 0.9285 0.3844 0.0378 1.0000 Uiso R . . . . .
H201 H 0.6214 0.8980 0.1605 0.0866 1.0000 Uiso R . . . . .
H203 H 0.5447 0.8245 0.2193 0.0864 1.0000 Uiso R . . . . .
H202 H 0.4990 0.9447 0.1711 0.0871 1.0000 Uiso R . . . . .
H211 H 0.7482 0.8471 0.3055 0.0949 1.0000 Uiso R . . . . .
H213 H 0.6990 0.8560 0.3983 0.0949 1.0000 Uiso R . . . . .
H212 H 0.6720 0.7713 0.3584 0.0946 1.0000 Uiso R . . . . .
H221 H 0.6697 1.0384 0.2210 0.1435 1.0000 Uiso R . . . . .
H222 H 0.6246 1.0456 0.3162 0.1434 1.0000 Uiso R . . . . .
H223 H 0.5446 1.0789 0.2295 0.1437 1.0000 Uiso R . . . . .
H232 H 0.0703 0.7735 0.2286 0.0406 1.0000 Uiso R . . . . .
H231 H 0.0204 0.8819 0.2415 0.0411 1.0000 Uiso R . . . . .
H281 H 0.3543 0.9097 -0.0212 0.0756 1.0000 Uiso R . . . . .
H283 H 0.3564 0.8507 0.0854 0.0759 1.0000 Uiso R . . . . .
H282 H 0.2778 0.8297 0.0166 0.0758 1.0000 Uiso R . . . . .
H291 H 0.3023 1.0868 0.0188 0.0691 1.0000 Uiso R . . . . .
H293 H 0.3053 1.0234 0.1233 0.0686 1.0000 Uiso R . . . . .
H292 H 0.2008 1.1012 0.0764 0.0687 1.0000 Uiso R . . . . .
H301 H 0.1869 1.0433 -0.1002 0.0778 1.0000 Uiso R . . . . .
H303 H 0.1109 0.9605 -0.0588 0.0776 1.0000 Uiso R . . . . .
H302 H 0.0868 1.0681 -0.0369 0.0778 1.0000 Uiso R . . . . .
H311 H 0.2837 0.4121 0.4060 0.0414 1.0000 Uiso R . . . . .
H312 H 0.1692 0.4367 0.3531 0.0408 1.0000 Uiso R . . . . .
H362 H 0.5086 0.4940 0.0955 0.1275 1.0000 Uiso R . . . . .
H361 H 0.5097 0.4368 0.2035 0.1278 1.0000 Uiso R . . . . .
H363 H 0.4596 0.5555 0.1630 0.1279 1.0000 Uiso R . . . . .
H372 H 0.3088 0.5552 0.0086 0.1120 1.0000 Uiso R . . . . .
H371 H 0.2854 0.6148 0.0815 0.1117 1.0000 Uiso R . . . . .
H373 H 0.2108 0.5395 0.0741 0.1115 1.0000 Uiso R . . . . .
H382 H 0.4024 0.3677 0.0610 0.1066 1.0000 Uiso R . . . . .
H381 H 0.4104 0.3074 0.1681 0.1068 1.0000 Uiso R . . . . .
H383 H 0.2975 0.3476 0.1152 0.1070 1.0000 Uiso R . . . . .
H451 H 0.1793 1.2582 0.3416 0.0520 1.0000 Uiso R . . . . .
H511 H -0.0909 1.2638 0.2355 0.0583 1.0000 Uiso R . . . . .
Cl144 Cl -0.1099(4) 0.7066(3) 0.1482(4) 0.0848 0.339(3) Uani D . P 1 2 .
Cl143 Cl -0.0890(8) 0.5504(6) 0.0554(6) 0.1247 0.339(3) Uani D . P 1 2 .
Cl142 Cl -0.2926(8) 0.6144(10) 0.1333(8) 0.0935 0.339(3) Uani D . P 1 2 .
C141 C -0.1489(11) 0.5913(11) 0.1473(11) 0.0659 0.339(3) Uani D . P 1 2 .
C41 C -0.1580(7) 0.5974(7) 0.1551(6) 0.0659 0.661(3) Uani D . P 1 1 .
H1411 H -0.1244 0.5366 0.2067 0.0792 0.339(3) Uiso R . P 1 2 .
H411 H -0.1168 0.5318 0.1986 0.0793 0.661(3) Uiso R . P 1 1 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          5.33(8)
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
Na1 . N2 . 2.630(2) yes
Na1 . N5 . 2.465(2) yes
Na1 . N8 . 2.506(2) yes
Na1 . N11 . 2.560(2) yes
Na1 . O17 . 2.497(2) yes
Na1 . O25 . 2.564(2) yes
Na1 . O33 . 2.402(2) yes
N2 . C3 . 1.469(3) yes
N2 . C13 . 1.472(3) yes
N2 . C14 . 1.470(3) yes
C3 . C4 . 1.521(4) yes
C3 . H31 . 0.964 no
C3 . H32 . 0.960 no
C4 . N5 . 1.472(3) yes
C4 . H42 . 0.956 no
C4 . H41 . 0.962 no
N5 . C6 . 1.474(3) yes
N5 . C15 . 1.461(3) yes
C6 . C7 . 1.528(4) yes
C6 . H61 . 0.960 no
C6 . H62 . 0.965 no
C7 . N8 . 1.471(3) yes
C7 . H71 . 0.966 no
C7 . H72 . 0.964 no
N8 . C9 . 1.477(3) yes
N8 . C23 . 1.461(3) yes
C9 . C10 . 1.523(4) yes
C9 . H92 . 0.985 no
C9 . H91 . 0.973 no
C10 . N11 . 1.480(3) yes
C10 . H101 . 0.968 no
C10 . H102 . 0.944 no
N11 . C12 . 1.465(3) yes
N11 . C31 . 1.461(3) yes
C12 . C13 . 1.519(4) yes
C12 . H121 . 0.961 no
C12 . H122 . 0.951 no
C13 . H131 . 0.986 no
C13 . H132 . 0.970 no
C14 . C14 2_666 1.521(5) yes
C14 . H141 . 0.989 no
C14 . H142 . 0.973 no
C15 . C16 . 1.515(3) yes
C15 . H152 . 0.966 no
C15 . H151 . 0.979 no
C16 . O17 . 1.202(3) yes
C16 . O18 . 1.332(3) yes
O18 . C19 . 1.481(3) yes
C19 . C20 . 1.509(5) yes
C19 . C21 . 1.506(5) yes
C19 . C22 . 1.517(5) yes
C20 . H201 . 0.963 no
C20 . H203 . 0.967 no
C20 . H202 . 0.957 no
C21 . H211 . 0.949 no
C21 . H213 . 0.943 no
C21 . H212 . 0.968 no
C22 . H221 . 0.960 no
C22 . H222 . 0.949 no
C22 . H223 . 0.959 no
C23 . C24 . 1.511(4) yes
C23 . H232 . 0.958 no
C23 . H231 . 0.967 no
C24 . O25 . 1.205(3) yes
C24 . O26 . 1.338(3) yes
O26 . C27 . 1.476(3) yes
C27 . C28 . 1.513(5) yes
C27 . C29 . 1.512(4) yes
C27 . C30 . 1.528(4) yes
C28 . H281 . 0.962 no
C28 . H283 . 0.962 no
C28 . H282 . 0.946 no
C29 . H291 . 0.943 no
C29 . H293 . 0.960 no
C29 . H292 . 0.957 no
C30 . H301 . 0.972 no
C30 . H303 . 0.976 no
C30 . H302 . 0.975 no
C31 . C32 . 1.512(4) yes
C31 . H311 . 0.962 no
C31 . H312 . 0.972 no
C32 . O33 . 1.211(3) yes
C32 . O34 . 1.321(3) yes
O34 . C35 . 1.483(4) yes
C35 . C36 . 1.504(6) yes
C35 . C37 . 1.497(5) yes
C35 . C38 . 1.515(5) yes
C36 . H362 . 0.962 no
C36 . H361 . 0.966 no
C36 . H363 . 0.957 no
C37 . H372 . 0.943 no
C37 . H371 . 0.952 no
C37 . H373 . 0.956 no
C38 . H382 . 0.958 no
C38 . H381 . 0.955 no
C38 . H383 . 0.957 no
Cl42 . C41 . 1.776(7) yes
Cl43 . C41 . 1.742(7) yes
Cl44 . C41 . 1.745(6) yes
C45 . Cl46 . 1.768(3) yes
C45 . Cl47 . 1.755(3) yes
C45 . Cl48 . 1.765(3) yes
C45 . H451 . 0.971 no
C51 . Cl52 . 1.755(4) yes
C51 . Cl53 . 1.752(3) yes
C51 . Cl54 . 1.750(4) yes
C51 . H511 . 0.971 no
Cl144 . C141 . 1.747(9) yes
Cl143 . C141 . 1.751(9) yes
Cl142 . C141 . 1.766(9) yes
C141 . H1411 . 0.984 no
C41 . H411 . 0.989 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
N2 . Na1 . N5 . 72.58(7) yes
N2 . Na1 . N8 . 112.91(7) yes
N5 . Na1 . N8 . 74.06(7) yes
N2 . Na1 . N11 . 68.55(7) yes
N5 . Na1 . N11 . 112.51(7) yes
N8 . Na1 . N11 . 73.45(7) yes
N2 . Na1 . O17 . 89.63(7) yes
N5 . Na1 . O17 . 67.93(7) yes
N8 . Na1 . O17 . 126.93(7) yes
N11 . Na1 . O17 . 155.85(8) yes
N2 . Na1 . O25 . 160.54(8) yes
N5 . Na1 . O25 . 89.03(7) yes
N8 . Na1 . O25 . 66.22(7) yes
N11 . Na1 . O25 . 126.41(7) yes
O17 . Na1 . O25 . 77.29(6) yes
N2 . Na1 . O33 . 114.10(8) yes
N5 . Na1 . O33 . 172.23(9) yes
N8 . Na1 . O33 . 99.12(8) yes
N11 . Na1 . O33 . 68.10(7) yes
O17 . Na1 . O33 . 114.93(7) yes
O25 . Na1 . O33 . 84.73(8) yes
Na1 . N2 . C3 . 105.51(14) yes
Na1 . N2 . C13 . 112.18(15) yes
C3 . N2 . C13 . 109.54(19) yes
Na1 . N2 . C14 . 108.01(14) yes
C3 . N2 . C14 . 111.4(2) yes
C13 . N2 . C14 . 110.1(2) yes
N2 . C3 . C4 . 113.6(2) yes
N2 . C3 . H31 . 108.0 no
C4 . C3 . H31 . 108.9 no
N2 . C3 . H32 . 106.6 no
C4 . C3 . H32 . 109.6 no
H31 . C3 . H32 . 110.0 no
C3 . C4 . N5 . 113.3(2) yes
C3 . C4 . H42 . 108.8 no
N5 . C4 . H42 . 107.5 no
C3 . C4 . H41 . 109.7 no
N5 . C4 . H41 . 108.5 no
H42 . C4 . H41 . 108.9 no
C4 . N5 . Na1 . 109.60(15) yes
C4 . N5 . C6 . 111.57(19) yes
Na1 . N5 . C6 . 108.11(15) yes
C4 . N5 . C15 . 109.8(2) yes
Na1 . N5 . C15 . 105.43(15) yes
C6 . N5 . C15 . 112.1(2) yes
N5 . C6 . C7 . 112.5(2) yes
N5 . C6 . H61 . 110.0 no
C7 . C6 . H61 . 108.6 no
N5 . C6 . H62 . 107.4 no
C7 . C6 . H62 . 109.8 no
H61 . C6 . H62 . 108.5 no
C6 . C7 . N8 . 113.02(19) yes
C6 . C7 . H71 . 108.8 no
N8 . C7 . H71 . 108.4 no
C6 . C7 . H72 . 108.3 no
N8 . C7 . H72 . 109.3 no
H71 . C7 . H72 . 108.9 no
C7 . N8 . Na1 . 107.24(14) yes
C7 . N8 . C9 . 112.00(19) yes
Na1 . N8 . C9 . 108.23(14) yes
C7 . N8 . C23 . 110.6(2) yes
Na1 . N8 . C23 . 107.57(15) yes
C9 . N8 . C23 . 111.0(2) yes
N8 . C9 . C10 . 112.5(2) yes
N8 . C9 . H92 . 109.4 no
C10 . C9 . H92 . 107.3 no
N8 . C9 . H91 . 110.7 no
C10 . C9 . H91 . 107.1 no
H92 . C9 . H91 . 109.8 no
C9 . C10 . N11 . 112.9(2) yes
C9 . C10 . H101 . 108.6 no
N11 . C10 . H101 . 109.8 no
C9 . C10 . H102 . 108.0 no
N11 . C10 . H102 . 109.0 no
H101 . C10 . H102 . 108.4 no
C10 . N11 . Na1 . 104.93(15) yes
C10 . N11 . C12 . 111.63(19) yes
Na1 . N11 . C12 . 112.01(15) yes
C10 . N11 . C31 . 109.3(2) yes
Na1 . N11 . C31 . 107.94(14) yes
C12 . N11 . C31 . 110.8(2) yes
N11 . C12 . C13 . 112.54(19) yes
N11 . C12 . H121 . 111.2 no
C13 . C12 . H121 . 108.8 no
N11 . C12 . H122 . 107.2 no
C13 . C12 . H122 . 109.0 no
H121 . C12 . H122 . 108.0 no
C12 . C13 . N2 . 112.5(2) yes
C12 . C13 . H131 . 109.6 no
N2 . C13 . H131 . 110.4 no
C12 . C13 . H132 . 107.7 no
N2 . C13 . H132 . 108.2 no
H131 . C13 . H132 . 108.3 no
C14 2_666 C14 . N2 . 111.8(3) yes
C14 2_666 C14 . H141 . 109.5 no
N2 . C14 . H141 . 109.5 no
C14 2_666 C14 . H142 . 108.5 no
N2 . C14 . H142 . 107.9 no
H141 . C14 . H142 . 109.5 no
N5 . C15 . C16 . 111.4(2) yes
N5 . C15 . H152 . 111.8 no
C16 . C15 . H152 . 108.2 no
N5 . C15 . H151 . 108.8 no
C16 . C15 . H151 . 107.6 no
H152 . C15 . H151 . 109.0 no
C15 . C16 . O17 . 125.3(2) yes
C15 . C16 . O18 . 109.0(2) yes
O17 . C16 . O18 . 125.7(2) yes
Na1 . O17 . C16 . 107.73(16) yes
C16 . O18 . C19 . 122.5(2) yes
O18 . C19 . C20 . 110.1(3) yes
O18 . C19 . C21 . 109.7(3) yes
C20 . C19 . C21 . 111.7(3) yes
O18 . C19 . C22 . 101.9(3) yes
C20 . C19 . C22 . 110.4(4) yes
C21 . C19 . C22 . 112.6(4) yes
C19 . C20 . H201 . 109.6 no
C19 . C20 . H203 . 110.4 no
H201 . C20 . H203 . 109.9 no
C19 . C20 . H202 . 107.6 no
H201 . C20 . H202 . 109.1 no
H203 . C20 . H202 . 110.2 no
C19 . C21 . H211 . 107.9 no
C19 . C21 . H213 . 110.2 no
H211 . C21 . H213 . 109.6 no
C19 . C21 . H212 . 110.7 no
H211 . C21 . H212 . 109.6 no
H213 . C21 . H212 . 109.0 no
C19 . C22 . H221 . 109.7 no
C19 . C22 . H222 . 108.5 no
H221 . C22 . H222 . 109.0 no
C19 . C22 . H223 . 110.3 no
H221 . C22 . H223 . 109.8 no
H222 . C22 . H223 . 109.4 no
N8 . C23 . C24 . 111.8(2) yes
N8 . C23 . H232 . 108.7 no
C24 . C23 . H232 . 105.7 no
N8 . C23 . H231 . 112.2 no
C24 . C23 . H231 . 109.2 no
H232 . C23 . H231 . 109.0 no
C23 . C24 . O25 . 124.7(2) yes
C23 . C24 . O26 . 109.4(2) yes
O25 . C24 . O26 . 125.9(2) yes
Na1 . O25 . C24 . 110.02(17) yes
C24 . O26 . C27 . 121.9(2) yes
O26 . C27 . C28 . 109.8(2) yes
O26 . C27 . C29 . 109.3(2) yes
C28 . C27 . C29 . 113.3(3) yes
O26 . C27 . C30 . 102.0(2) yes
C28 . C27 . C30 . 111.3(3) yes
C29 . C27 . C30 . 110.5(3) yes
C27 . C28 . H281 . 109.4 no
C27 . C28 . H283 . 110.9 no
H281 . C28 . H283 . 108.1 no
C27 . C28 . H282 . 108.3 no
H281 . C28 . H282 . 109.6 no
H283 . C28 . H282 . 110.6 no
C27 . C29 . H291 . 110.9 no
C27 . C29 . H293 . 111.9 no
H291 . C29 . H293 . 108.5 no
C27 . C29 . H292 . 110.2 no
H291 . C29 . H292 . 107.9 no
H293 . C29 . H292 . 107.3 no
C27 . C30 . H301 . 109.4 no
C27 . C30 . H303 . 109.8 no
H301 . C30 . H303 . 109.5 no
C27 . C30 . H302 . 108.7 no
H301 . C30 . H302 . 110.9 no
H303 . C30 . H302 . 108.5 no
N11 . C31 . C32 . 112.2(2) yes
N11 . C31 . H311 . 109.7 no
C32 . C31 . H311 . 106.8 no
N11 . C31 . H312 . 110.1 no
C32 . C31 . H312 . 108.5 no
H311 . C31 . H312 . 109.5 no
C31 . C32 . O33 . 124.6(2) yes
C31 . C32 . O34 . 109.5(2) yes
O33 . C32 . O34 . 125.9(3) yes
Na1 . O33 . C32 . 116.62(18) yes
C32 . O34 . C35 . 122.3(2) yes
O34 . C35 . C36 . 109.6(3) yes
O34 . C35 . C37 . 109.0(3) yes
C36 . C35 . C37 . 113.3(4) yes
O34 . C35 . C38 . 102.3(3) yes
C36 . C35 . C38 . 111.2(4) yes
C37 . C35 . C38 . 110.8(3) yes
C35 . C36 . H362 . 110.4 no
C35 . C36 . H361 . 110.5 no
H362 . C36 . H361 . 109.4 no
C35 . C36 . H363 . 109.4 no
H362 . C36 . H363 . 108.6 no
H361 . C36 . H363 . 108.4 no
C35 . C37 . H372 . 109.9 no
C35 . C37 . H371 . 107.7 no
H372 . C37 . H371 . 110.1 no
C35 . C37 . H373 . 110.3 no
H372 . C37 . H373 . 110.4 no
H371 . C37 . H373 . 108.3 no
C35 . C38 . H382 . 110.1 no
C35 . C38 . H381 . 110.3 no
H382 . C38 . H381 . 109.9 no
C35 . C38 . H383 . 109.6 no
H382 . C38 . H383 . 108.3 no
H381 . C38 . H383 . 108.6 no
Cl46 . C45 . Cl47 . 110.32(18) yes
Cl46 . C45 . Cl48 . 110.00(18) yes
Cl47 . C45 . Cl48 . 110.22(18) yes
Cl46 . C45 . H451 . 109.6 no
Cl47 . C45 . H451 . 107.6 no
Cl48 . C45 . H451 . 109.1 no
Cl52 . C51 . Cl53 . 109.7(2) yes
Cl52 . C51 . Cl54 . 109.81(19) yes
Cl53 . C51 . Cl54 . 111.3(2) yes
Cl52 . C51 . H511 . 108.2 no
Cl53 . C51 . H511 . 108.9 no
Cl54 . C51 . H511 . 108.9 no
Cl142 . C141 . Cl143 . 109.5(8) yes
Cl142 . C141 . Cl144 . 108.8(7) yes
Cl143 . C141 . Cl144 . 110.4(7) yes
Cl142 . C141 . H1411 . 110.2 no
Cl143 . C141 . H1411 . 109.0 no
Cl144 . C141 . H1411 . 109.0 no
Cl42 . C41 . Cl44 . 106.7(4) yes
Cl42 . C41 . Cl43 . 109.8(4) yes
Cl44 . C41 . Cl43 . 115.6(5) yes
Cl42 . C41 . H411 . 109.8 no
Cl44 . C41 . H411 . 107.7 no
Cl43 . C41 . H411 . 107.2 no



_refine_special_details          
;
?
  Reflections are selected by the following conditions :-
  Minimum value of SQRTW        is  0.100E-06
  Minimum value of RATIO        is  -3.00
;

# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
4 2 0 x .
-5 -2 3 x .
####################################################################### 
# 
# 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_pDO3A-tBuO3
_database_code_depnum_ccdc_archive 'CCDC 2201929'
loop_
_audit_author_name
_audit_author_address
'Kirsten Christensen'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2022-08-17 deposited with the CCDC.	2022-12-27 downloaded from the CCDC.
;
#==============================================================================
_audit_creation_date             2022-06-29
_audit_creation_method           'CRYSTALS_ver_*****_build_8199 '

_oxford_structure_analysis_title 7654
_chemical_name_systematic        .
_chemical_melting_point          'not measured'

_cell_length_a                   25.8831(10)
_cell_length_b                   5.6524(4)
_cell_length_c                   43.780(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.085(4)
_cell_angle_gamma                90
_cell_volume                     6388.8(6)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 2/a '
_symmetry_space_group_name_Hall  '-I 2ya'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z+1/2
-x+1/2,-y+1/2,-z+1/2
x+1/2,-y,z
-x+1/2,y,-z
x+1,-y+1/2,z+1/2
-x+1,y+1/2,-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 0.0181 0.0091 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'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 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'


_cell_formula_units_Z            8

# Given Formula = C29 H52 N4 O6 
# Dc =      1.15 Fooo =   2416.00 Mu =      6.46 M =    552.76
# Found Formula = C29 H52 N4 O6 
# Dc =      1.15 FOOO =   2416.00 Mu =      6.46 M =    552.75

_chemical_formula_sum            'C29 H52 N4 O6'
_chemical_formula_moiety         'C29 H52 N4 O6'
_chemical_compound_source        .
_chemical_formula_weight         552.75


_cell_measurement_reflns_used    4744
_cell_measurement_theta_min      3.82
_cell_measurement_theta_max      75.74
_cell_measurement_temperature    150

_exptl_crystal_description       lath
_exptl_crystal_colour            clear_pale_colourless
_exptl_crystal_size_min          0.02
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_max          0.15

_exptl_crystal_density_diffrn    1.149
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2416
_exptl_absorpt_coefficient_mu    0.646

# Sheldrick geometric approximatio 0.97 0.99 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_T_max  0.99
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  'focussing mirrors'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_cell_refinement       
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_data_reduction        
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_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            36069
_diffrn_reflns_av_unetI/netI     0.136
_reflns_number_total             6615
_diffrn_reflns_av_R_equivalents  0.079
_diffrn_reflns_av_sigmaI/netI    0.1380
# Number of reflections with Friedels Law is 6615 
# Theoretical number of reflections is about 13601 


_diffrn_reflns_theta_min         3.424
_diffrn_reflns_theta_max         77.581
_diffrn_measured_fraction_theta_max 0.972

_diffrn_reflns_theta_full        73.702
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_limit_l_max       55
_reflns_limit_h_min              -32
_reflns_limit_h_max              32
_reflns_limit_k_min              0
_reflns_limit_k_max              6
_reflns_limit_l_min              0
_reflns_limit_l_max              54

_oxford_diffrn_Wilson_B_factor   3.49
_oxford_diffrn_Wilson_scale      0.42

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

_refine_diff_density_min         -0.58
_refine_diff_density_max         0.48


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

# Explicitly named reflections are ALWAYS excluded from R&wR 

# The values actually used during refinement 
# These are labelled "all" for compatibility with PLATON 
_oxford_refine_reflns_threshold_expression I>-10.0\s(I)
_refine_ls_number_restraints     396
_refine_ls_number_parameters     374
_refine_ls_number_reflns         6615
_refine_ls_R_factor_ref          0.0867
_refine_ls_wR_factor_ref         0.1556
_refine_ls_goodness_of_fit_ref   0.9888
_refine_ls_shift/su_max          0.0053419
_refine_ls_shift/su_mean         0.0003739


# Computed with I/sigma = -10 
_reflns_number_all               6615
_refine_ls_R_factor_all          0.0867
_refine_ls_wR_factor_all         0.1556

# Computed with I/sigma = +2 a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                4480
_refine_ls_R_factor_gt           0.0553
_refine_ls_wR_factor_gt          0.1266


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.05P)² + 8.82P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

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

# Replace last . with number of unfound hydrogen atoms attached 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
_atom_site_attached_hydrogens
N1 N 0.51017(6) 0.6122(3) 0.31907(4) 0.0298 1.0000 Uani . . . . . .
C2 C 0.46931(8) 0.5004(5) 0.29927(6) 0.0368 1.0000 Uani . . . . . .
C3 C 0.42095(8) 0.6549(5) 0.29556(5) 0.0381 1.0000 Uani . . . . . .
N4 N 0.39891(6) 0.6968(4) 0.32503(4) 0.0337 1.0000 Uani . . . . . .
C5 C 0.41460(8) 0.9276(5) 0.33856(5) 0.0355 1.0000 Uani . . . . . .
C6 C 0.40713(9) 0.9534(5) 0.37266(6) 0.0410 1.0000 Uani . . . . . .
N7 N 0.45348(7) 0.8920(4) 0.39240(5) 0.0374 1.0000 Uani . . . . . .
C8 C 0.47032(8) 0.6474(5) 0.38946(6) 0.0392 1.0000 Uani . . . . . .
C9 C 0.52756(9) 0.6065(6) 0.39989(6) 0.0446 1.0000 Uani . . . . . .
N10 N 0.56321(7) 0.7134(4) 0.37937(4) 0.0352 1.0000 Uani . . . . . .
C11 C 0.58405(8) 0.5480(5) 0.35787(6) 0.0370 1.0000 Uani . . . . . .
C12 C 0.54387(8) 0.4387(4) 0.33506(6) 0.0365 1.0000 Uani . . . . . .
C13 C 0.53782(8) 0.7939(4) 0.30339(5) 0.0323 1.0000 Uani . . . . . .
C14 C 0.57291(8) 0.7062(5) 0.28075(5) 0.0354 1.0000 Uani . . . . . .
C15 C 0.60116(9) 0.6283(5) 0.26301(6) 0.0426 1.0000 Uani . . . . . .
C16 C 0.34363(8) 0.6541(5) 0.32458(6) 0.0383 1.0000 Uani . . . . . .
C17 C 0.30878(8) 0.8351(5) 0.30784(5) 0.0343 1.0000 Uani . . . . . .
O18 O 0.32159(6) 0.9694(4) 0.28836(4) 0.0491 1.0000 Uani . . . . . .
O19 O 0.26132(5) 0.8202(3) 0.31769(4) 0.0388 1.0000 Uani . . . . . .
C20 C 0.21783(8) 0.9691(4) 0.30504(6) 0.0356 1.0000 Uani . . . . . .
C21 C 0.22912(11) 1.2261(5) 0.31072(8) 0.0533 1.0000 Uani . . . . . .
C22 C 0.17429(10) 0.8886(6) 0.32411(9) 0.0638 1.0000 Uani . . . . . .
C23 C 0.20572(10) 0.9112(6) 0.27200(7) 0.0578 1.0000 Uani . . . . . .
C24 C 0.44981(9) 0.9711(5) 0.42341(6) 0.0439 1.0000 Uani . . . . . .
C25 C 0.41340(9) 0.8330(5) 0.44286(6) 0.0403 1.0000 Uani . . . . . .
O26 O 0.37691(7) 0.7152(4) 0.43319(4) 0.0533 1.0000 Uani . . . . . .
O27 O 0.42830(6) 0.8627(3) 0.47245(4) 0.0400 1.0000 Uani . . . . . .
C28 C 0.40191(10) 0.7442(5) 0.49688(6) 0.0399 1.0000 Uani . . . . . .
C29 C 0.40464(12) 0.4784(5) 0.49330(7) 0.0547 1.0000 Uani . . . . . .
C30 C 0.43370(12) 0.8248(6) 0.52555(6) 0.0533 1.0000 Uani . . . . . .
C31 C 0.34647(10) 0.8327(6) 0.49708(7) 0.0508 1.0000 Uani . . . . . .
C32 C 0.60472(8) 0.8533(5) 0.39465(5) 0.0405 1.0000 Uani D . . . . .
C33 C 0.64685(8) 0.7062(7) 0.41190(10) 0.0446 0.804(16) Uani D . P 1 1 .
C133 C 0.6438(3) 0.726(3) 0.4162(3) 0.0446 0.196(16) Uani D . P 1 2 .
O134 O 0.6317(5) 0.605(5) 0.4370(5) 0.0781 0.196(16) Uani D . P 1 2 .
O34 O 0.63753(12) 0.5494(12) 0.42940(14) 0.0781 0.804(16) Uani D . P 1 1 .
O135 O 0.6919(3) 0.774(2) 0.4107(4) 0.0377 0.196(16) Uani D . P 1 2 .
O35 O 0.69373(8) 0.7614(6) 0.40461(10) 0.0377 0.804(16) Uani D . P 1 1 .
C136 C 0.7365(4) 0.623(3) 0.4211(3) 0.0455 0.196(16) Uani D . P 1 2 .
C36 C 0.74171(9) 0.6523(6) 0.41926(8) 0.0455 0.804(16) Uani D . P 1 1 .
C137 C 0.7192(8) 0.369(3) 0.4175(7) 0.0749 0.196(16) Uani D . P 1 2 .
C37 C 0.7395(3) 0.3891(7) 0.41231(15) 0.0749 0.804(16) Uani D . P 1 1 .
C38 C 0.78624(12) 0.7662(12) 0.40575(12) 0.0586 0.804(16) Uani D . P 1 1 .
C138 C 0.7797(6) 0.678(4) 0.4011(6) 0.0586 0.196(16) Uani D . P 1 2 .
C139 C 0.7511(9) 0.683(5) 0.4542(4) 0.0688 0.196(16) Uani D . P 1 2 .
C39 C 0.74228(19) 0.6993(12) 0.45362(10) 0.0688 0.804(16) Uani D . P 1 1 .
H21 H 0.4593 0.3521 0.3091 0.0438 1.0000 Uiso R . . . . .
H22 H 0.4818 0.4663 0.2793 0.0439 1.0000 Uiso R . . . . .
H31 H 0.4290 0.8052 0.2860 0.0456 1.0000 Uiso R . . . . .
H32 H 0.3955 0.5713 0.2824 0.0460 1.0000 Uiso R . . . . .
H51 H 0.4513 0.9490 0.3355 0.0423 1.0000 Uiso R . . . . .
H52 H 0.3945 1.0551 0.3276 0.0433 1.0000 Uiso R . . . . .
H61 H 0.3988 1.1230 0.3770 0.0494 1.0000 Uiso R . . . . .
H62 H 0.3776 0.8540 0.3783 0.0491 1.0000 Uiso R . . . . .
H81 H 0.4480 0.5469 0.4021 0.0468 1.0000 Uiso R . . . . .
H82 H 0.4645 0.5986 0.3674 0.0476 1.0000 Uiso R . . . . .
H91 H 0.5322 0.6775 0.4204 0.0528 1.0000 Uiso R . . . . .
H92 H 0.5341 0.4353 0.4012 0.0525 1.0000 Uiso R . . . . .
H111 H 0.6024 0.4184 0.3692 0.0445 1.0000 Uiso R . . . . .
H112 H 0.6100 0.6351 0.3463 0.0436 1.0000 Uiso R . . . . .
H121 H 0.5215 0.3319 0.3464 0.0442 1.0000 Uiso R . . . . .
H122 H 0.5623 0.3471 0.3200 0.0438 1.0000 Uiso R . . . . .
H131 H 0.5582 0.8836 0.3189 0.0395 1.0000 Uiso R . . . . .
H132 H 0.5128 0.8994 0.2930 0.0392 1.0000 Uiso R . . . . .
H161 H 0.3339 0.6474 0.3459 0.0459 1.0000 Uiso R . . . . .
H162 H 0.3360 0.5025 0.3151 0.0458 1.0000 Uiso R . . . . .
H211 H 0.1976 1.3157 0.3059 0.0795 1.0000 Uiso R . . . . .
H212 H 0.2396 1.2464 0.3322 0.0795 1.0000 Uiso R . . . . .
H213 H 0.2569 1.2793 0.2980 0.0804 1.0000 Uiso R . . . . .
H221 H 0.1431 0.9776 0.3165 0.0957 1.0000 Uiso R . . . . .
H222 H 0.1830 0.9202 0.3460 0.0969 1.0000 Uiso R . . . . .
H223 H 0.1684 0.7209 0.3200 0.0959 1.0000 Uiso R . . . . .
H233 H 0.1720 0.9784 0.2655 0.0866 1.0000 Uiso R . . . . .
H232 H 0.2321 0.9919 0.2602 0.0858 1.0000 Uiso R . . . . .
H231 H 0.2058 0.7389 0.2689 0.0879 1.0000 Uiso R . . . . .
H241 H 0.4850 0.9716 0.4339 0.0531 1.0000 Uiso R . . . . .
H242 H 0.4357 1.1335 0.4225 0.0523 1.0000 Uiso R . . . . .
H291 H 0.3906 0.4037 0.5106 0.0817 1.0000 Uiso R . . . . .
H292 H 0.4398 0.4324 0.4923 0.0816 1.0000 Uiso R . . . . .
H293 H 0.3849 0.4327 0.4747 0.0814 1.0000 Uiso R . . . . .
H303 H 0.4193 0.7537 0.5434 0.0798 1.0000 Uiso R . . . . .
H302 H 0.4693 0.7761 0.5243 0.0797 1.0000 Uiso R . . . . .
H301 H 0.4319 0.9958 0.5272 0.0791 1.0000 Uiso R . . . . .
H311 H 0.3316 0.7734 0.5149 0.0755 1.0000 Uiso R . . . . .
H312 H 0.3451 1.0032 0.4976 0.0756 1.0000 Uiso R . . . . .
H313 H 0.3257 0.7790 0.4793 0.0757 1.0000 Uiso R . . . . .
H321 H 0.5894 0.9585 0.4093 0.0487 0.804(16) Uiso R . P 1 1 .
H322 H 0.6205 0.9516 0.3794 0.0487 0.804(16) Uiso R . P 1 1 .
H323 H 0.5885 0.9739 0.4066 0.0489 0.196(16) Uiso R . P 1 2 .
H324 H 0.6235 0.9294 0.3789 0.0490 0.196(16) Uiso R . P 1 2 .
H1371 H 0.7460 0.2679 0.4264 0.1120 0.196(16) Uiso R . P 1 2 .
H1372 H 0.6880 0.3442 0.4278 0.1120 0.196(16) Uiso R . P 1 2 .
H1373 H 0.7130 0.3313 0.3961 0.1120 0.196(16) Uiso R . P 1 2 .
H371 H 0.7715 0.3199 0.4198 0.1116 0.804(16) Uiso R . P 1 1 .
H372 H 0.7116 0.3107 0.4215 0.1122 0.804(16) Uiso R . P 1 1 .
H373 H 0.7364 0.3681 0.3904 0.1114 0.804(16) Uiso R . P 1 1 .
H383 H 0.8189 0.6911 0.4128 0.0877 0.804(16) Uiso R . P 1 1 .
H382 H 0.7874 0.9307 0.4120 0.0872 0.804(16) Uiso R . P 1 1 .
H381 H 0.7806 0.7603 0.3838 0.0884 0.804(16) Uiso R . P 1 1 .
H1381 H 0.8122 0.5895 0.4102 0.0880 0.196(16) Uiso R . P 1 2 .
H1382 H 0.7851 0.8593 0.4018 0.0878 0.196(16) Uiso R . P 1 2 .
H1383 H 0.7681 0.6185 0.3795 0.0880 0.196(16) Uiso R . P 1 2 .
H1391 H 0.7814 0.5919 0.4610 0.1030 0.196(16) Uiso R . P 1 2 .
H1392 H 0.7591 0.8508 0.4558 0.1030 0.196(16) Uiso R . P 1 2 .
H1393 H 0.7223 0.6447 0.4664 0.1029 0.196(16) Uiso R . P 1 2 .
H391 H 0.7758 0.6499 0.4628 0.1027 0.804(16) Uiso R . P 1 1 .
H392 H 0.7380 0.8666 0.4571 0.1033 0.804(16) Uiso R . P 1 1 .
H393 H 0.7151 0.6133 0.4626 0.1025 0.804(16) Uiso R . P 1 1 .
H151 H 0.6229 0.5669 0.2487 0.0515 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          1.497(8)
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
N1 . C2 . 1.463(3) yes
N1 . C12 . 1.458(3) yes
N1 . C13 . 1.452(3) yes
C2 . C3 . 1.525(3) yes
C2 . H21 . 0.985 no
C2 . H22 . 0.974 no
C3 . N4 . 1.466(3) yes
C3 . H31 . 0.977 no
C3 . H32 . 0.966 no
N4 . C5 . 1.478(3) yes
N4 . C16 . 1.450(2) yes
C5 . C6 . 1.526(3) yes
C5 . H51 . 0.976 no
C5 . H52 . 0.993 no
C6 . N7 . 1.469(3) yes
C6 . H61 . 1.003 no
C6 . H62 . 0.995 no
N7 . C8 . 1.458(3) yes
N7 . C24 . 1.439(3) yes
C8 . C9 . 1.537(3) yes
C8 . H81 . 1.004 no
C8 . H82 . 1.005 no
C9 . N10 . 1.463(3) yes
C9 . H91 . 0.983 no
C9 . H92 . 0.984 no
N10 . C11 . 1.457(3) yes
N10 . C32 . 1.458(3) yes
C11 . C12 . 1.521(3) yes
C11 . H111 . 0.987 no
C11 . H112 . 1.000 no
C12 . H121 . 0.993 no
C12 . H122 . 0.986 no
C13 . C14 . 1.477(3) yes
C13 . H131 . 0.973 no
C13 . H132 . 0.970 no
C14 . C15 . 1.189(3) yes
C15 . H151 . 0.937 no
C16 . C17 . 1.518(3) yes
C16 . H161 . 0.984 no
C16 . H162 . 0.966 no
C17 . O18 . 1.206(3) yes
C17 . O19 . 1.333(2) yes
O19 . C20 . 1.481(3) yes
C20 . C21 . 1.499(4) yes
C20 . C22 . 1.519(3) yes
C20 . C23 . 1.494(4) yes
C21 . H211 . 0.970 no
C21 . H212 . 0.968 no
C21 . H213 . 0.988 no
C22 . H221 . 0.988 no
C22 . H222 . 0.986 no
C22 . H223 . 0.975 no
C23 . H233 . 0.976 no
C23 . H232 . 0.996 no
C23 . H231 . 0.984 no
C24 . C25 . 1.528(3) yes
C24 . H241 . 0.991 no
C24 . H242 . 0.988 no
C25 . O26 . 1.208(3) yes
C25 . O27 . 1.336(3) yes
O27 . C28 . 1.471(3) yes
C28 . C29 . 1.513(4) yes
C28 . C30 . 1.521(4) yes
C28 . C31 . 1.520(4) yes
C29 . H291 . 0.959 no
C29 . H292 . 0.951 no
C29 . H293 . 0.967 no
C30 . H303 . 0.977 no
C30 . H302 . 0.967 no
C30 . H301 . 0.971 no
C31 . H311 . 0.956 no
C31 . H312 . 0.964 no
C31 . H313 . 0.963 no
C32 . C33 . 1.528(3) yes
C32 . H321 . 0.980 no
C32 . H322 . 0.980 no
C32 . C133 . 1.512(5) yes
C32 . H323 . 0.972 no
C32 . H324 . 0.973 no
C33 . O34 . 1.207(3) yes
C33 . O35 . 1.314(2) yes
C133 . O134 . 1.202(6) yes
C133 . O135 . 1.312(5) yes
O135 . C136 . 1.483(5) yes
O35 . C36 . 1.490(2) yes
C136 . C137 . 1.510(6) yes
C136 . C138 . 1.500(5) yes
C136 . C139 . 1.512(6) yes
C36 . C37 . 1.519(4) yes
C36 . C38 . 1.480(3) yes
C36 . C39 . 1.527(4) yes
C137 . H1371 . 0.959 no
C137 . H1372 . 0.961 no
C137 . H1373 . 0.962 no
C37 . H371 . 0.954 no
C37 . H372 . 0.961 no
C37 . H373 . 0.966 no
C38 . H383 . 0.976 no
C38 . H382 . 0.969 no
C38 . H381 . 0.963 no
C138 . H1381 . 1.033 no
C138 . H1382 . 1.036 no
C138 . H1383 . 1.031 no
C139 . H1391 . 0.969 no
C139 . H1392 . 0.971 no
C139 . H1393 . 0.973 no
C39 . H391 . 0.971 no
C39 . H392 . 0.965 no
C39 . H393 . 0.962 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 . N1 . C12 . 112.12(19) yes
C2 . N1 . C13 . 112.66(19) yes
C12 . N1 . C13 . 113.86(16) yes
N1 . C2 . C3 . 111.64(19) yes
N1 . C2 . H21 . 108.1 no
C3 . C2 . H21 . 107.2 no
N1 . C2 . H22 . 110.2 no
C3 . C2 . H22 . 109.9 no
H21 . C2 . H22 . 109.7 no
C2 . C3 . N4 . 111.5(2) yes
C2 . C3 . H31 . 110.2 no
N4 . C3 . H31 . 110.2 no
C2 . C3 . H32 . 107.6 no
N4 . C3 . H32 . 108.2 no
H31 . C3 . H32 . 109.0 no
C3 . N4 . C5 . 112.50(19) yes
C3 . N4 . C16 . 114.00(18) yes
C5 . N4 . C16 . 113.27(19) yes
N4 . C5 . C6 . 115.3(2) yes
N4 . C5 . H51 . 107.3 no
C6 . C5 . H51 . 108.4 no
N4 . C5 . H52 . 109.1 no
C6 . C5 . H52 . 107.9 no
H51 . C5 . H52 . 108.9 no
C5 . C6 . N7 . 113.45(18) yes
C5 . C6 . H61 . 108.7 no
N7 . C6 . H61 . 107.0 no
C5 . C6 . H62 . 110.0 no
N7 . C6 . H62 . 109.3 no
H61 . C6 . H62 . 108.2 no
C6 . N7 . C8 . 114.1(2) yes
C6 . N7 . C24 . 112.1(2) yes
C8 . N7 . C24 . 114.7(2) yes
N7 . C8 . C9 . 113.9(2) yes
N7 . C8 . H81 . 107.5 no
C9 . C8 . H81 . 109.4 no
N7 . C8 . H82 . 108.7 no
C9 . C8 . H82 . 108.7 no
H81 . C8 . H82 . 108.7 no
C8 . C9 . N10 . 113.1(2) yes
C8 . C9 . H91 . 105.2 no
N10 . C9 . H91 . 110.6 no
C8 . C9 . H92 . 108.9 no
N10 . C9 . H92 . 109.2 no
H91 . C9 . H92 . 109.8 no
C9 . N10 . C11 . 114.2(2) yes
C9 . N10 . C32 . 114.74(19) yes
C11 . N10 . C32 . 110.49(17) yes
N10 . C11 . C12 . 114.67(17) yes
N10 . C11 . H111 . 109.7 no
C12 . C11 . H111 . 108.1 no
N10 . C11 . H112 . 107.7 no
C12 . C11 . H112 . 108.7 no
H111 . C11 . H112 . 107.7 no
C11 . C12 . N1 . 113.6(2) yes
C11 . C12 . H121 . 108.3 no
N1 . C12 . H121 . 107.4 no
C11 . C12 . H122 . 108.1 no
N1 . C12 . H122 . 109.5 no
H121 . C12 . H122 . 109.9 no
N1 . C13 . C14 . 115.3(2) yes
N1 . C13 . H131 . 107.4 no
C14 . C13 . H131 . 108.3 no
N1 . C13 . H132 . 108.7 no
C14 . C13 . H132 . 108.3 no
H131 . C13 . H132 . 108.6 no
C13 . C14 . C15 . 177.8(3) yes
C14 . C15 . H151 . 178.9 no
N4 . C16 . C17 . 116.5(2) yes
N4 . C16 . H161 . 108.2 no
C17 . C16 . H161 . 107.4 no
N4 . C16 . H162 . 109.0 no
C17 . C16 . H162 . 107.1 no
H161 . C16 . H162 . 108.3 no
C16 . C17 . O18 . 125.60(19) yes
C16 . C17 . O19 . 109.32(19) yes
O18 . C17 . O19 . 125.1(2) yes
C17 . O19 . C20 . 122.44(19) yes
O19 . C20 . C21 . 110.78(19) yes
O19 . C20 . C22 . 101.4(2) yes
C21 . C20 . C22 . 110.0(2) yes
O19 . C20 . C23 . 109.8(2) yes
C21 . C20 . C23 . 113.4(3) yes
C22 . C20 . C23 . 110.7(2) yes
C20 . C21 . H211 . 108.6 no
C20 . C21 . H212 . 108.3 no
H211 . C21 . H212 . 108.9 no
C20 . C21 . H213 . 110.1 no
H211 . C21 . H213 . 110.7 no
H212 . C21 . H213 . 110.3 no
C20 . C22 . H221 . 106.5 no
C20 . C22 . H222 . 110.6 no
H221 . C22 . H222 . 111.1 no
C20 . C22 . H223 . 107.5 no
H221 . C22 . H223 . 108.7 no
H222 . C22 . H223 . 112.2 no
C20 . C23 . H233 . 108.6 no
C20 . C23 . H232 . 107.3 no
H233 . C23 . H232 . 107.7 no
C20 . C23 . H231 . 110.4 no
H233 . C23 . H231 . 110.9 no
H232 . C23 . H231 . 111.9 no
N7 . C24 . C25 . 116.9(2) yes
N7 . C24 . H241 . 108.5 no
C25 . C24 . H241 . 109.1 no
N7 . C24 . H242 . 107.5 no
C25 . C24 . H242 . 104.8 no
H241 . C24 . H242 . 109.9 no
C24 . C25 . O26 . 125.7(2) yes
C24 . C25 . O27 . 109.2(2) yes
O26 . C25 . O27 . 125.0(2) yes
C25 . O27 . C28 . 122.07(19) yes
O27 . C28 . C29 . 110.5(2) yes
O27 . C28 . C30 . 102.2(2) yes
C29 . C28 . C30 . 110.9(2) yes
O27 . C28 . C31 . 110.0(2) yes
C29 . C28 . C31 . 112.2(2) yes
C30 . C28 . C31 . 110.6(2) yes
C28 . C29 . H291 . 109.4 no
C28 . C29 . H292 . 109.1 no
H291 . C29 . H292 . 109.6 no
C28 . C29 . H293 . 109.1 no
H291 . C29 . H293 . 109.9 no
H292 . C29 . H293 . 109.8 no
C28 . C30 . H303 . 108.9 no
C28 . C30 . H302 . 109.2 no
H303 . C30 . H302 . 110.4 no
C28 . C30 . H301 . 109.5 no
H303 . C30 . H301 . 109.1 no
H302 . C30 . H301 . 109.8 no
C28 . C31 . H311 . 109.0 no
C28 . C31 . H312 . 111.4 no
H311 . C31 . H312 . 108.3 no
C28 . C31 . H313 . 111.4 no
H311 . C31 . H313 . 108.4 no
H312 . C31 . H313 . 108.3 no
N10 . C32 . C33 . 114.1(2) yes
N10 . C32 . H321 . 108.1 no
C33 . C32 . H321 . 108.4 no
N10 . C32 . H322 . 108.9 no
C33 . C32 . H322 . 109.1 no
H321 . C32 . H322 . 108.1 no
N10 . C32 . C133 . 117.8(6) yes
N10 . C32 . H323 . 107.1 no
C133 . C32 . H323 . 107.1 no
N10 . C32 . H324 . 107.6 no
C133 . C32 . H324 . 107.9 no
H323 . C32 . H324 . 109.2 no
C32 . C33 . O34 . 123.05(5) yes
C32 . C33 . O35 . 112.93(5) yes
O34 . C33 . O35 . 123.95(5) yes
C32 . C133 . O134 . 123.03(6) yes
C32 . C133 . O135 . 112.92(6) yes
O134 . C133 . O135 . 123.94(6) yes
C133 . O135 . C136 . 123.54(6) yes
C33 . O35 . C36 . 123.55(5) yes
O135 . C136 . C137 . 107.45(5) yes
O135 . C136 . C138 . 107.40(5) yes
C137 . C136 . C138 . 111.43(5) yes
O135 . C136 . C139 . 107.44(5) yes
C137 . C136 . C139 . 111.43(5) yes
C138 . C136 . C139 . 111.43(5) yes
O35 . C36 . C37 . 107.53(5) yes
O35 . C36 . C38 . 107.25(5) yes
C37 . C36 . C38 . 111.42(5) yes
O35 . C36 . C39 . 107.53(5) yes
C37 . C36 . C39 . 111.45(5) yes
C38 . C36 . C39 . 111.41(5) yes
C136 . C137 . H1371 . 108.8 no
C136 . C137 . H1372 . 110.0 no
H1371 . C137 . H1372 . 109.5 no
C136 . C137 . H1373 . 109.6 no
H1371 . C137 . H1373 . 109.2 no
H1372 . C137 . H1373 . 109.7 no
C36 . C37 . H371 . 108.3 no
C36 . C37 . H372 . 112.7 no
H371 . C37 . H372 . 109.1 no
C36 . C37 . H373 . 108.6 no
H371 . C37 . H373 . 107.5 no
H372 . C37 . H373 . 110.5 no
C36 . C38 . H383 . 111.5 no
C36 . C38 . H382 . 108.3 no
H383 . C38 . H382 . 108.7 no
C36 . C38 . H381 . 108.5 no
H383 . C38 . H381 . 111.5 no
H382 . C38 . H381 . 108.3 no
C136 . C138 . H1381 . 107.3 no
C136 . C138 . H1382 . 107.1 no
H1381 . C138 . H1382 . 111.3 no
C136 . C138 . H1383 . 106.7 no
H1381 . C138 . H1383 . 112.0 no
H1382 . C138 . H1383 . 112.1 no
C136 . C139 . H1391 . 108.6 no
C136 . C139 . H1392 . 109.0 no
H1391 . C139 . H1392 . 109.5 no
C136 . C139 . H1393 . 109.1 no
H1391 . C139 . H1393 . 110.3 no
H1392 . C139 . H1393 . 110.3 no
C36 . C39 . H391 . 107.8 no
C36 . C39 . H392 . 109.4 no
H391 . C39 . H392 . 109.0 no
C36 . C39 . H393 . 111.0 no
H391 . C39 . H393 . 110.0 no
H392 . C39 . H393 . 109.6 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C5 . H51 . N1 . 123 0.98 2.57 3.213(7) yes
C5 . H52 . O18 . 122 0.99 2.51 3.151(7) yes
C8 . H81 . O26 . 123 1.00 2.55 3.212(7) yes
C8 . H82 . N1 . 139 1.00 2.50 3.324(7) yes
C8 . H82 . N4 . 135 1.00 2.49 3.272(7) yes
C29 . H291 . O134 2_666 153 0.96 2.41 3.289(7) yes
C30 . H303 . O134 2_666 145 0.98 2.60 3.442(7) yes
C137 . H1372 . O134 . 127 0.96 2.13 2.814(7) yes
C137 . H1372 . O34 . 125 0.96 1.75 2.436(7) yes
C138 . H1381 . O26 5_565 166 1.03 2.56 3.568(7) yes
C139 . H393 . O134 . 128 1.10 2.36 3.159(7) yes
C139 . H393 . O34 . 123 1.10 2.42 3.152(7) yes
C15 . H151 . O18 8_545 172 0.94 2.31 3.241(7) yes



_refine_special_details          
;
?
  Reflections are selected by the following conditions :-
;
####################################################################### 
# 
# 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_2-DO3A_2-C-3-2F
_database_code_depnum_ccdc_archive 'CCDC 2201932'
loop_
_audit_author_name
_audit_author_address
'Kirsten Christensen'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2022-08-17 deposited with the CCDC.	2022-12-27 downloaded from the CCDC.
;
#==============================================================================
_audit_creation_date             2022-01-24
_audit_creation_method           'CRYSTALS_ver_*****_build_8199 '

_oxford_structure_analysis_title 7538
_chemical_name_systematic        .
_chemical_melting_point          'not measured'

_cell_length_a                   12.6782(2)
_cell_length_b                   13.2543(2)
_cell_length_c                   17.7146(3)
_cell_angle_alpha                94.8655(15)
_cell_angle_beta                 102.8002(15)
_cell_angle_gamma                108.0577(16)
_cell_volume                     2721.73(8)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

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 0.0181 0.0091 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'
Yb -7.2108 4.4329 28.6641 1.9889 15.4345 0.2571 15.3087 10.6647 2.9896 100.4170
7.5667 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 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 0.0727 0.0534 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'
K 0.3868 1.0657 8.2186 12.7949 7.4398 0.7748 1.0519 213.1870 0.8659 41.6841
1.4228 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C31 H51 F2 K2 N8 O13 Yb2 
# Dc =      1.47 Fooo =   1186.00 Mu =     80.80 M =   1206.06
# Found Formula = C31 H58 F2 K1 N8 O16 Yb2 
# Dc =      1.49 FOOO =   1210.00 Mu =     74.56 M =   1222.02

_chemical_formula_sum            'C31 H58 F2 K N8 O16 Yb2'
_chemical_formula_moiety         'C31 H58 F2 K N8 O16 Yb2'
_chemical_compound_source        .
_chemical_formula_weight         1222.02


_cell_measurement_reflns_used    33756
_cell_measurement_theta_min      3.74
_cell_measurement_theta_max      76.33
_cell_measurement_temperature    150

_exptl_crystal_description       block
_exptl_crystal_colour            clear_pale_colourless
_exptl_crystal_size_min          0.08
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_max          0.18

_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1210
_exptl_absorpt_coefficient_mu    7.456

# Sheldrick geometric approximatio 0.47 0.55 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_exptl_absorpt_correction_T_min  0.11
_exptl_absorpt_correction_T_max  0.55
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  'focussing mirrors'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_cell_refinement       
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_data_reduction        
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_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            49071
_diffrn_reflns_av_unetI/netI     0.037
_reflns_number_total             11279
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_av_sigmaI/netI    0.0370
# Number of reflections with Friedels Law is 11279 
# Theoretical number of reflections is about 22817 


_diffrn_reflns_theta_min         3.557
_diffrn_reflns_theta_max         76.293
_diffrn_measured_fraction_theta_max 0.990

_diffrn_reflns_theta_full        74.767
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_reflns_limit_h_min              -15
_reflns_limit_h_max              15
_reflns_limit_k_min              -16
_reflns_limit_k_max              16
_reflns_limit_l_min              0
_reflns_limit_l_max              22

_oxford_diffrn_Wilson_B_factor   2.82
_oxford_diffrn_Wilson_scale      0.17

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

_refine_diff_density_min         -2.05
_refine_diff_density_max         2.88


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

# Explicitly named reflections are ALWAYS excluded from R&wR 

# The values actually used during refinement 
# These are labelled "all" for compatibility with PLATON 
_oxford_refine_reflns_threshold_expression I>-10.0\s(I)
_refine_ls_number_restraints     0
_refine_ls_number_parameters     544
_refine_ls_number_reflns         11277
_refine_ls_R_factor_ref          0.0565
_refine_ls_wR_factor_ref         0.1598
_refine_ls_goodness_of_fit_ref   1.0117
_refine_ls_shift/su_max          0.0013192
_refine_ls_shift/su_mean         0.0000144


# Computed with I/sigma = -10 
_reflns_number_all               11277
_refine_ls_R_factor_all          0.0565
_refine_ls_wR_factor_all         0.1598

# Computed with I/sigma = +2 a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                10621
_refine_ls_R_factor_gt           0.0548
_refine_ls_wR_factor_gt          0.1571


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.11P)² + 8.85P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

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

# Replace last . with number of unfound hydrogen atoms attached 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
_atom_site_attached_hydrogens
Yb1 Yb 0.58522(2) 0.26661(2) 0.249985(15) 0.0304 1.0000 Uani . . . . . .
N2 N 0.8012(4) 0.2880(4) 0.3022(3) 0.0448 1.0000 Uani . . . . . .
C3 C 0.8247(6) 0.2976(5) 0.3940(4) 0.0549 1.0000 Uani . . . . . .
C4 C 0.7766(6) 0.3724(6) 0.4284(4) 0.0505 1.0000 Uani . . . . . .
N5 N 0.6532(5) 0.3352(4) 0.3961(3) 0.0465 1.0000 Uani . . . . . .
C6 C 0.6051(7) 0.4285(6) 0.4129(4) 0.0580 1.0000 Uani . . . . . .
C7 C 0.6204(6) 0.5052(5) 0.3569(4) 0.0523 1.0000 Uani . . . . . .
N8 N 0.5611(4) 0.4487(4) 0.2789(4) 0.0516 1.0000 Uani . . . . . .
N11 N 0.7067(5) 0.4042(4) 0.1856(3) 0.0476 1.0000 Uani . . . . . .
C12 C 0.8273(6) 0.3910(7) 0.2005(4) 0.0593 1.0000 Uani . . . . . .
C13 C 0.8732(6) 0.3841(5) 0.2834(4) 0.0496 1.0000 Uani . . . . . .
C14 C 0.5921(5) 0.2422(5) 0.4297(3) 0.0403 1.0000 Uani . . . . . .
C15 C 0.4669(5) 0.1940(4) 0.3825(3) 0.0360 1.0000 Uani . . . . . .
O16 O 0.3977(3) 0.1350(3) 0.4133(2) 0.0419 1.0000 Uani . . . . . .
O17 O 0.4416(3) 0.2178(3) 0.3146(2) 0.0382 1.0000 Uani . . . . . .
C18 C 0.4354(5) 0.4256(5) 0.2590(4) 0.0469 1.0000 Uani . . . . . .
C19 C 0.3768(5) 0.3436(4) 0.1834(3) 0.0391 1.0000 Uani . . . . . .
O20 O 0.2791(4) 0.3360(4) 0.1469(3) 0.0554 1.0000 Uani . . . . . .
O21 O 0.4321(3) 0.2837(3) 0.1641(2) 0.0380 1.0000 Uani . . . . . .
C22 C 0.6510(5) 0.3726(5) 0.1002(3) 0.0433 1.0000 Uani . . . . . .
C23 C 0.6058(6) 0.2516(5) 0.0773(3) 0.0454 1.0000 Uani . . . . . .
O24 O 0.5859(8) 0.2168(5) 0.0064(3) 0.0921 1.0000 Uani . . . . . .
O25 O 0.5944(3) 0.1944(3) 0.1305(2) 0.0398 1.0000 Uani . . . . . .
F26 F 0.5694(3) 0.1070(3) 0.2667(2) 0.0440 1.0000 Uani . . . . . .
C27 C 0.8165(4) 0.1863(4) 0.2706(3) 0.0355 1.0000 Uani . . . . . .
C28 C 0.9382(4) 0.1813(4) 0.2940(4) 0.0382 1.0000 Uani . . . . . .
C29 C 0.9325(4) 0.0657(4) 0.2681(3) 0.0348 1.0000 Uani . . . . . .
Yb31 Yb 1.00926(2) -0.15849(2) 0.247796(14) 0.0295 1.0000 Uani . . . . . .
N32 N 1.0377(4) 0.0397(3) 0.3012(3) 0.0357 1.0000 Uani . . . . . .
C33 C 1.1405(5) 0.1108(4) 0.2824(3) 0.0393 1.0000 Uani . . . . . .
C34 C 1.1371(5) 0.0793(4) 0.1975(3) 0.0398 1.0000 Uani . . . . . .
N35 N 1.1449(4) -0.0314(4) 0.1833(3) 0.0370 1.0000 Uani . . . . . .
C36 C 1.2653(5) -0.0253(5) 0.2093(4) 0.0409 1.0000 Uani . . . . . .
C37 C 1.2702(5) -0.1356(5) 0.2184(4) 0.0424 1.0000 Uani . . . . . .
N38 N 1.2032(4) -0.1866(4) 0.2749(3) 0.0396 1.0000 Uani . . . . . .
C39 C 1.2736(5) -0.1404(5) 0.3553(3) 0.0395 1.0000 Uani . . . . . .
C40 C 1.1999(5) -0.1614(5) 0.4124(4) 0.0415 1.0000 Uani . . . . . .
N41 N 1.1006(4) -0.1184(4) 0.3937(3) 0.0368 1.0000 Uani . . . . . .
C42 C 1.1413(5) -0.0038(5) 0.4264(3) 0.0414 1.0000 Uani . . . . . .
C43 C 1.0575(5) 0.0501(5) 0.3895(3) 0.0410 1.0000 Uani . . . . . .
C44 C 1.0993(5) -0.0730(5) 0.0978(3) 0.0361 1.0000 Uani . . . . . .
C45 C 0.9683(5) -0.1198(4) 0.0739(3) 0.0366 1.0000 Uani . . . . . .
O46 O 0.9201(3) -0.1449(3) 0.0021(2) 0.0433 1.0000 Uani . . . . . .
O47 O 0.9167(3) -0.1313(3) 0.1280(2) 0.0348 1.0000 Uani . . . . . .
C48 C 1.1746(5) -0.3041(5) 0.2568(4) 0.0396 1.0000 Uani . . . . . .
C49 C 1.0733(4) -0.3531(4) 0.1843(3) 0.0335 1.0000 Uani . . . . . .
O50 O 1.0556(4) -0.4454(3) 0.1532(2) 0.0421 1.0000 Uani . . . . . .
O51 O 1.0122(3) -0.2953(3) 0.1619(2) 0.0354 1.0000 Uani . . . . . .
C52 C 1.0097(5) -0.1826(4) 0.4264(3) 0.0362 1.0000 Uani . . . . . .
C53 C 0.9563(4) -0.2973(4) 0.3792(3) 0.0355 1.0000 Uani . . . . . .
O54 O 0.9067(4) -0.3708(3) 0.4109(2) 0.0433 1.0000 Uani . . . . . .
O55 O 0.9676(3) -0.3071(3) 0.3101(2) 0.0367 1.0000 Uani . . . . . .
F56 F 0.8439(3) -0.1749(3) 0.26321(19) 0.0404 1.0000 Uani . . . . . .
K57 K 1.0000 0.5000 0.0000 0.0689 1.0000 Uani S . . . . .
O58 O 0.8350(6) 0.3034(5) -0.0162(3) 0.0729 1.0000 Uani . . . . . .
K60 K 0.5000 0.0000 0.0000 0.0996 1.0000 Uani S . . . . .
O61 O 0.7370(5) 0.0322(5) 0.0571(4) 0.0725 1.0000 Uani . . . . . .
H31 H 0.9069 0.3220 0.4162 0.0671 1.0000 Uiso R . . . . .
H32 H 0.7909 0.2273 0.4064 0.0668 1.0000 Uiso R . . . . .
H41 H 0.8097 0.4431 0.4150 0.0629 1.0000 Uiso R . . . . .
H42 H 0.7950 0.3768 0.4854 0.0630 1.0000 Uiso R . . . . .
H62 H 0.5232 0.3968 0.4086 0.0699 1.0000 Uiso R . . . . .
H61 H 0.6451 0.4668 0.4659 0.0701 1.0000 Uiso R . . . . .
H71 H 0.5909 0.5618 0.3702 0.0623 1.0000 Uiso R . . . . .
H72 H 0.7026 0.5379 0.3598 0.0621 1.0000 Uiso R . . . . .
H122 H 0.8802 0.4520 0.1861 0.0681 1.0000 Uiso R . . . . .
H121 H 0.8207 0.3254 0.1677 0.0679 1.0000 Uiso R . . . . .
H131 H 0.8741 0.4466 0.3173 0.0598 1.0000 Uiso R . . . . .
H132 H 0.9504 0.3809 0.2909 0.0600 1.0000 Uiso R . . . . .
H141 H 0.5955 0.2669 0.4836 0.0488 1.0000 Uiso R . . . . .
H142 H 0.6280 0.1873 0.4274 0.0491 1.0000 Uiso R . . . . .
H181 H 0.4191 0.4919 0.2512 0.0550 1.0000 Uiso R . . . . .
H182 H 0.4050 0.3968 0.3020 0.0550 1.0000 Uiso R . . . . .
H222 H 0.5882 0.3999 0.0864 0.0529 1.0000 Uiso R . . . . .
H221 H 0.7069 0.4029 0.0718 0.0529 1.0000 Uiso R . . . . .
H271 H 0.7914 0.1750 0.2140 0.0428 1.0000 Uiso R . . . . .
H272 H 0.7670 0.1279 0.2893 0.0430 1.0000 Uiso R . . . . .
H282 H 0.9865 0.2306 0.2684 0.0471 1.0000 Uiso R . . . . .
H281 H 0.9693 0.2019 0.3502 0.0468 1.0000 Uiso R . . . . .
H292 H 0.9184 0.0552 0.2116 0.0419 1.0000 Uiso R . . . . .
H291 H 0.8686 0.0156 0.2819 0.0417 1.0000 Uiso R . . . . .
H331 H 1.1415 0.1849 0.2904 0.0482 1.0000 Uiso R . . . . .
H332 H 1.2099 0.1051 0.3161 0.0481 1.0000 Uiso R . . . . .
H341 H 1.2013 0.1311 0.1849 0.0489 1.0000 Uiso R . . . . .
H342 H 1.0660 0.0805 0.1639 0.0489 1.0000 Uiso R . . . . .
H361 H 1.3051 0.0026 0.1706 0.0478 1.0000 Uiso R . . . . .
H362 H 1.3007 0.0232 0.2593 0.0480 1.0000 Uiso R . . . . .
H372 H 1.2385 -0.1814 0.1676 0.0499 1.0000 Uiso R . . . . .
H371 H 1.3496 -0.1299 0.2386 0.0499 1.0000 Uiso R . . . . .
H391 H 1.3343 -0.1713 0.3694 0.0493 1.0000 Uiso R . . . . .
H392 H 1.3088 -0.0634 0.3589 0.0492 1.0000 Uiso R . . . . .
H402 H 1.1686 -0.2389 0.4114 0.0496 1.0000 Uiso R . . . . .
H401 H 1.2472 -0.1251 0.4648 0.0500 1.0000 Uiso R . . . . .
H422 H 1.2159 0.0306 0.4170 0.0510 1.0000 Uiso R . . . . .
H421 H 1.1484 0.0030 0.4825 0.0508 1.0000 Uiso R . . . . .
H431 H 1.0893 0.1258 0.4113 0.0489 1.0000 Uiso R . . . . .
H432 H 0.9844 0.0192 0.4012 0.0490 1.0000 Uiso R . . . . .
H441 H 1.1234 -0.0148 0.0692 0.0439 1.0000 Uiso R . . . . .
H442 H 1.1296 -0.1279 0.0840 0.0438 1.0000 Uiso R . . . . .
H481 H 1.2412 -0.3210 0.2483 0.0470 1.0000 Uiso R . . . . .
H482 H 1.1529 -0.3355 0.3015 0.0471 1.0000 Uiso R . . . . .
H522 H 1.0417 -0.1847 0.4814 0.0440 1.0000 Uiso R . . . . .
H521 H 0.9501 -0.1505 0.4221 0.0440 1.0000 Uiso R . . . . .
C9 C 0.6095(6) 0.5198(5) 0.2195(5) 0.0597 1.0000 Uani . . . . . .
C10 C 0.7213(7) 0.5148(6) 0.2120(5) 0.0569 1.0000 Uani . . . . . .
H92 H 0.6214 0.5940 0.2407 0.0721 1.0000 Uiso R . . . . .
H91 H 0.5541 0.4993 0.1689 0.0719 1.0000 Uiso R . . . . .
H101 H 0.7470 0.5598 0.1742 0.0679 1.0000 Uiso R . . . . .
H102 H 0.7780 0.5393 0.2633 0.0678 1.0000 Uiso R . . . . .
H581 H 0.7741 0.3044 -0.0083 0.1109 1.0000 Uiso R . . . . .
H582 H 0.8648 0.2878 0.0250 0.1109 1.0000 Uiso R . . . . .
H611 H 0.7485 -0.0059 0.0229 0.1100 1.0000 Uiso R . . . . .
H612 H 0.7986 0.0816 0.0659 0.1099 1.0000 Uiso R . . . . .
O59 O 0.8398(6) 0.6110(4) 0.0145(3) 0.0751 1.0000 Uani . . . . . .
H591 H 0.8703 0.6501 0.0572 0.1139 1.0000 Uiso R . . . . .
H592 H 0.8473 0.6614 -0.0097 0.1139 1.0000 Uiso R . . . . .
O62 O 0.4342(9) 0.0484(7) -0.1553(6) 0.1559 1.0000 Uani . . . . . .
H621 H 0.4329 -0.0061 -0.1942 0.1817 1.0000 Uiso R . . . . .
H622 H 0.4159 0.1109 -0.1662 0.1817 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          2.60(2)
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
Yb1 . N2 . 2.605(5) yes
Yb1 . N5 . 2.528(5) yes
Yb1 . N8 . 2.549(5) yes
Yb1 . N11 . 2.527(5) yes
Yb1 . O17 . 2.315(4) yes
Yb1 . O21 . 2.271(4) yes
Yb1 . O25 . 2.289(4) yes
Yb1 . F26 . 2.115(3) yes
N2 . C3 . 1.572(9) yes
N2 . C13 . 1.432(8) yes
N2 . C27 . 1.501(7) yes
C3 . C4 . 1.471(10) yes
C3 . H31 . 0.966 no
C3 . H32 . 0.964 no
C4 . N5 . 1.448(8) yes
C4 . H41 . 0.973 no
C4 . H42 . 0.976 no
N5 . C6 . 1.573(10) yes
N5 . C14 . 1.487(7) yes
C6 . C7 . 1.479(11) yes
C6 . H62 . 0.974 no
C6 . H61 . 0.972 no
C7 . N8 . 1.432(9) yes
C7 . H71 . 0.971 no
C7 . H72 . 0.984 no
N8 . C18 . 1.479(8) yes
N8 . C9 . 1.571(10) yes
N11 . C12 . 1.561(10) yes
N11 . C22 . 1.483(7) yes
N11 . C10 . 1.442(9) yes
C12 . C13 . 1.478(10) yes
C12 . H122 . 0.971 no
C12 . H121 . 0.972 no
C13 . H131 . 0.976 no
C13 . H132 . 0.974 no
C14 . C15 . 1.523(8) yes
C14 . H141 . 0.971 no
C14 . H142 . 0.973 no
C15 . O16 . 1.240(7) yes
C15 . O17 . 1.267(7) yes
C18 . C19 . 1.529(8) yes
C18 . H181 . 0.976 no
C18 . H182 . 0.982 no
C19 . O20 . 1.233(7) yes
C19 . O21 . 1.283(7) yes
C22 . C23 . 1.510(9) yes
C22 . H222 . 0.965 no
C22 . H221 . 0.966 no
C23 . O24 . 1.241(8) yes
C23 . O25 . 1.265(8) yes
C27 . C28 . 1.530(7) yes
C27 . H271 . 0.965 no
C27 . H272 . 0.969 no
C28 . C29 . 1.537(7) yes
C28 . H282 . 0.966 no
C28 . H281 . 0.967 no
C29 . N32 . 1.489(7) yes
C29 . H292 . 0.968 no
C29 . H291 . 0.969 no
Yb31 . N32 . 2.601(4) yes
Yb31 . N35 . 2.550(5) yes
Yb31 . N38 . 2.548(5) yes
Yb31 . N41 . 2.523(4) yes
Yb31 . O47 . 2.302(4) yes
Yb31 . O51 . 2.282(4) yes
Yb31 . O55 . 2.314(4) yes
Yb31 . F56 . 2.121(3) yes
N32 . C33 . 1.477(7) yes
N32 . C43 . 1.515(7) yes
C33 . C34 . 1.514(8) yes
C33 . H331 . 0.977 no
C33 . H332 . 0.975 no
C34 . N35 . 1.505(7) yes
C34 . H341 . 0.971 no
C34 . H342 . 0.970 no
N35 . C36 . 1.468(7) yes
N35 . C44 . 1.486(7) yes
C36 . C37 . 1.503(9) yes
C36 . H361 . 0.970 no
C36 . H362 . 0.974 no
C37 . N38 . 1.520(8) yes
C37 . H372 . 0.968 no
C37 . H371 . 0.968 no
N38 . C39 . 1.466(7) yes
N38 . C48 . 1.474(7) yes
C39 . C40 . 1.510(8) yes
C39 . H391 . 0.974 no
C39 . H392 . 0.969 no
C40 . N41 . 1.520(7) yes
C40 . H402 . 0.976 no
C40 . H401 . 0.975 no
N41 . C42 . 1.463(7) yes
N41 . C52 . 1.469(7) yes
C42 . C43 . 1.520(8) yes
C42 . H422 . 0.972 no
C42 . H421 . 0.971 no
C43 . H431 . 0.965 no
C43 . H432 . 0.966 no
C44 . C45 . 1.525(7) yes
C44 . H441 . 0.966 no
C44 . H442 . 0.960 no
C45 . O46 . 1.250(7) yes
C45 . O47 . 1.269(7) yes
C48 . C49 . 1.527(8) yes
C48 . H481 . 0.977 no
C48 . H482 . 0.978 no
C49 . O50 . 1.230(6) yes
C49 . O51 . 1.275(7) yes
O50 . K57 1_545 2.624(4) yes
C52 . C53 . 1.538(7) yes
C52 . H522 . 0.975 no
C52 . H521 . 0.969 no
C53 . O54 . 1.236(7) yes
C53 . O55 . 1.264(7) yes
O58 . H581 . 0.818 no
O58 . H582 . 0.819 no
O61 . H611 . 0.822 no
O61 . H612 . 0.821 no
C9 . C10 . 1.473(11) yes
C9 . H92 . 0.975 no
C9 . H91 . 0.966 no
C10 . H101 . 0.976 no
C10 . H102 . 0.983 no
O59 . H591 . 0.819 no
O59 . H592 . 0.816 no
O62 . H621 . 0.950 no
O62 . H622 . 0.950 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
N2 . Yb1 . N5 . 69.70(18) yes
N2 . Yb1 . N8 . 108.89(15) yes
N5 . Yb1 . N8 . 70.0(2) yes
N2 . Yb1 . N11 . 69.95(18) yes
N5 . Yb1 . N11 . 106.96(16) yes
N8 . Yb1 . N11 . 69.4(2) yes
N2 . Yb1 . O17 . 127.81(16) yes
N5 . Yb1 . O17 . 66.12(15) yes
N8 . Yb1 . O17 . 80.62(17) yes
N11 . Yb1 . O17 . 149.46(17) yes
N2 . Yb1 . O21 . 154.55(16) yes
N5 . Yb1 . O21 . 126.87(17) yes
N8 . Yb1 . O21 . 67.08(16) yes
N11 . Yb1 . O21 . 85.67(17) yes
O17 . Yb1 . O21 . 77.27(14) yes
N2 . Yb1 . O25 . 87.36(16) yes
N5 . Yb1 . O25 . 156.61(17) yes
N8 . Yb1 . O25 . 124.30(18) yes
N11 . Yb1 . O25 . 67.39(16) yes
O17 . Yb1 . O25 . 130.43(14) yes
N2 . Yb1 . F26 . 79.99(14) yes
N5 . Yb1 . F26 . 92.25(16) yes
N8 . Yb1 . F26 . 154.58(18) yes
N11 . Yb1 . F26 . 135.04(17) yes
O17 . Yb1 . F26 . 75.47(14) yes
O21 . Yb1 . O25 . 76.21(14) yes
O21 . Yb1 . F26 . 114.85(14) yes
O25 . Yb1 . F26 . 78.88(14) yes
Yb1 . N2 . C3 . 106.0(4) yes
Yb1 . N2 . C13 . 110.6(4) yes
C3 . N2 . C13 . 109.2(5) yes
Yb1 . N2 . C27 . 107.5(3) yes
C3 . N2 . C27 . 108.5(5) yes
C13 . N2 . C27 . 114.7(5) yes
N2 . C3 . C4 . 113.0(5) yes
N2 . C3 . H31 . 108.0 no
C4 . C3 . H31 . 109.3 no
N2 . C3 . H32 . 108.5 no
C4 . C3 . H32 . 108.8 no
H31 . C3 . H32 . 109.2 no
C3 . C4 . N5 . 109.5(5) yes
C3 . C4 . H41 . 108.7 no
N5 . C4 . H41 . 108.9 no
C3 . C4 . H42 . 109.8 no
N5 . C4 . H42 . 110.0 no
H41 . C4 . H42 . 109.9 no
C4 . N5 . Yb1 . 115.0(4) yes
C4 . N5 . C6 . 110.0(5) yes
Yb1 . N5 . C6 . 107.7(4) yes
C4 . N5 . C14 . 112.8(5) yes
Yb1 . N5 . C14 . 103.1(3) yes
C6 . N5 . C14 . 107.7(5) yes
N5 . C6 . C7 . 112.5(5) yes
N5 . C6 . H62 . 108.5 no
C7 . C6 . H62 . 108.4 no
N5 . C6 . H61 . 108.3 no
C7 . C6 . H61 . 109.3 no
H62 . C6 . H61 . 109.8 no
C6 . C7 . N8 . 109.2(6) yes
C6 . C7 . H71 . 109.5 no
N8 . C7 . H71 . 110.6 no
C6 . C7 . H72 . 109.9 no
N8 . C7 . H72 . 108.9 no
H71 . C7 . H72 . 108.8 no
C7 . N8 . Yb1 . 114.0(4) yes
C7 . N8 . C18 . 114.3(5) yes
Yb1 . N8 . C18 . 105.0(4) yes
C7 . N8 . C9 . 108.2(5) yes
Yb1 . N8 . C9 . 107.6(4) yes
C18 . N8 . C9 . 107.4(5) yes
Yb1 . N11 . C12 . 107.6(4) yes
Yb1 . N11 . C22 . 105.5(3) yes
C12 . N11 . C22 . 107.7(5) yes
Yb1 . N11 . C10 . 115.7(4) yes
C12 . N11 . C10 . 109.0(5) yes
C22 . N11 . C10 . 111.0(5) yes
N11 . C12 . C13 . 111.8(5) yes
N11 . C12 . H122 . 109.1 no
C13 . C12 . H122 . 109.2 no
N11 . C12 . H121 . 108.9 no
C13 . C12 . H121 . 108.8 no
H122 . C12 . H121 . 109.1 no
C12 . C13 . N2 . 109.2(6) yes
C12 . C13 . H131 . 109.6 no
N2 . C13 . H131 . 109.4 no
C12 . C13 . H132 . 109.1 no
N2 . C13 . H132 . 108.9 no
H131 . C13 . H132 . 110.5 no
N5 . C14 . C15 . 109.9(5) yes
N5 . C14 . H141 . 109.0 no
C15 . C14 . H141 . 109.3 no
N5 . C14 . H142 . 109.6 no
C15 . C14 . H142 . 108.7 no
H141 . C14 . H142 . 110.4 no
C14 . C15 . O16 . 117.8(5) yes
C14 . C15 . O17 . 117.1(5) yes
O16 . C15 . O17 . 125.1(5) yes
C15 . O17 . Yb1 . 118.2(3) yes
N8 . C18 . C19 . 110.3(5) yes
N8 . C18 . H181 . 109.5 no
C19 . C18 . H181 . 108.8 no
N8 . C18 . H182 . 109.5 no
C19 . C18 . H182 . 109.4 no
H181 . C18 . H182 . 109.4 no
C18 . C19 . O20 . 118.9(5) yes
C18 . C19 . O21 . 116.7(5) yes
O20 . C19 . O21 . 124.3(5) yes
C19 . O21 . Yb1 . 122.3(3) yes
N11 . C22 . C23 . 110.7(5) yes
N11 . C22 . H222 . 110.0 no
C23 . C22 . H222 . 109.2 no
N11 . C22 . H221 . 108.9 no
C23 . C22 . H221 . 109.0 no
H222 . C22 . H221 . 108.9 no
C22 . C23 . O24 . 115.9(6) yes
C22 . C23 . O25 . 118.7(5) yes
O24 . C23 . O25 . 125.4(6) yes
C23 . O25 . Yb1 . 120.2(4) yes
N2 . C27 . C28 . 116.5(4) yes
N2 . C27 . H271 . 108.6 no
C28 . C27 . H271 . 108.1 no
N2 . C27 . H272 . 107.2 no
C28 . C27 . H272 . 107.6 no
H271 . C27 . H272 . 108.7 no
C27 . C28 . C29 . 108.5(4) yes
C27 . C28 . H282 . 109.3 no
C29 . C28 . H282 . 110.1 no
C27 . C28 . H281 . 109.8 no
C29 . C28 . H281 . 110.2 no
H282 . C28 . H281 . 108.9 no
C28 . C29 . N32 . 115.9(4) yes
C28 . C29 . H292 . 106.7 no
N32 . C29 . H292 . 107.8 no
C28 . C29 . H291 . 109.4 no
N32 . C29 . H291 . 108.1 no
H292 . C29 . H291 . 108.9 no
N32 . Yb31 . N35 . 70.38(15) yes
N32 . Yb31 . N38 . 109.65(14) yes
N35 . Yb31 . N38 . 69.23(16) yes
N32 . Yb31 . N41 . 70.52(15) yes
N35 . Yb31 . N41 . 107.78(14) yes
N38 . Yb31 . N41 . 70.48(16) yes
N32 . Yb31 . O47 . 87.21(14) yes
N35 . Yb31 . O47 . 67.11(14) yes
N38 . Yb31 . O47 . 123.65(15) yes
N41 . Yb31 . O47 . 157.26(14) yes
N32 . Yb31 . O51 . 155.96(14) yes
N35 . Yb31 . O51 . 86.79(14) yes
N38 . Yb31 . O51 . 66.95(14) yes
N41 . Yb31 . O51 . 125.87(14) yes
O47 . Yb31 . O51 . 76.70(13) yes
N32 . Yb31 . O55 . 128.35(14) yes
N35 . Yb31 . O55 . 149.09(15) yes
N38 . Yb31 . O55 . 80.49(15) yes
N41 . Yb31 . O55 . 65.83(14) yes
O47 . Yb31 . O55 . 130.20(13) yes
N32 . Yb31 . F56 . 79.18(13) yes
N35 . Yb31 . F56 . 134.17(14) yes
N38 . Yb31 . F56 . 155.79(15) yes
N41 . Yb31 . F56 . 92.67(14) yes
O47 . Yb31 . F56 . 78.22(13) yes
O51 . Yb31 . O55 . 75.44(13) yes
O51 . Yb31 . F56 . 114.04(13) yes
O55 . Yb31 . F56 . 76.67(13) yes
C29 . N32 . Yb31 . 110.4(3) yes
C29 . N32 . C33 . 112.5(4) yes
Yb31 . N32 . C33 . 108.5(3) yes
C29 . N32 . C43 . 108.5(4) yes
Yb31 . N32 . C43 . 107.4(3) yes
C33 . N32 . C43 . 109.5(4) yes
N32 . C33 . C34 . 110.2(4) yes
N32 . C33 . H331 . 109.1 no
C34 . C33 . H331 . 108.6 no
N32 . C33 . H332 . 110.0 no
C34 . C33 . H332 . 108.9 no
H331 . C33 . H332 . 109.9 no
C33 . C34 . N35 . 110.9(4) yes
C33 . C34 . H341 . 108.9 no
N35 . C34 . H341 . 109.4 no
C33 . C34 . H342 . 109.4 no
N35 . C34 . H342 . 109.3 no
H341 . C34 . H342 . 108.9 no
C34 . N35 . Yb31 . 109.3(3) yes
C34 . N35 . C36 . 109.6(4) yes
Yb31 . N35 . C36 . 114.5(3) yes
C34 . N35 . C44 . 107.9(4) yes
Yb31 . N35 . C44 . 105.3(3) yes
C36 . N35 . C44 . 110.0(4) yes
N35 . C36 . C37 . 109.5(5) yes
N35 . C36 . H361 . 109.1 no
C37 . C36 . H361 . 110.0 no
N35 . C36 . H362 . 108.5 no
C37 . C36 . H362 . 110.1 no
H361 . C36 . H362 . 109.6 no
C36 . C37 . N38 . 112.5(5) yes
C36 . C37 . H372 . 108.8 no
N38 . C37 . H372 . 108.8 no
C36 . C37 . H371 . 108.7 no
N38 . C37 . H371 . 108.2 no
H372 . C37 . H371 . 109.7 no
C37 . N38 . Yb31 . 110.2(3) yes
C37 . N38 . C39 . 108.3(4) yes
Yb31 . N38 . C39 . 112.6(3) yes
C37 . N38 . C48 . 107.9(4) yes
Yb31 . N38 . C48 . 104.6(3) yes
C39 . N38 . C48 . 113.2(4) yes
N38 . C39 . C40 . 110.3(5) yes
N38 . C39 . H391 . 110.7 no
C40 . C39 . H391 . 109.1 no
N38 . C39 . H392 . 109.2 no
C40 . C39 . H392 . 109.0 no
H391 . C39 . H392 . 108.5 no
C39 . C40 . N41 . 113.0(4) yes
C39 . C40 . H402 . 109.0 no
N41 . C40 . H402 . 108.5 no
C39 . C40 . H401 . 108.8 no
N41 . C40 . H401 . 107.0 no
H402 . C40 . H401 . 110.5 no
C40 . N41 . Yb31 . 110.0(3) yes
C40 . N41 . C42 . 109.4(4) yes
Yb31 . N41 . C42 . 113.4(3) yes
C40 . N41 . C52 . 107.5(4) yes
Yb31 . N41 . C52 . 103.7(3) yes
C42 . N41 . C52 . 112.5(4) yes
N41 . C42 . C43 . 111.3(5) yes
N41 . C42 . H422 . 109.0 no
C43 . C42 . H422 . 109.7 no
N41 . C42 . H421 . 108.2 no
C43 . C42 . H421 . 108.9 no
H422 . C42 . H421 . 109.8 no
C42 . C43 . N32 . 112.5(4) yes
C42 . C43 . H431 . 108.2 no
N32 . C43 . H431 . 108.0 no
C42 . C43 . H432 . 110.1 no
N32 . C43 . H432 . 108.7 no
H431 . C43 . H432 . 109.3 no
N35 . C44 . C45 . 111.7(4) yes
N35 . C44 . H441 . 109.1 no
C45 . C44 . H441 . 108.7 no
N35 . C44 . H442 . 109.5 no
C45 . C44 . H442 . 109.0 no
H441 . C44 . H442 . 108.8 no
C44 . C45 . O46 . 117.0(5) yes
C44 . C45 . O47 . 118.0(5) yes
O46 . C45 . O47 . 125.0(5) yes
C45 . O47 . Yb31 . 119.0(3) yes
N38 . C48 . C49 . 111.2(5) yes
N38 . C48 . H481 . 110.1 no
C49 . C48 . H481 . 109.5 no
N38 . C48 . H482 . 108.3 no
C49 . C48 . H482 . 108.3 no
H481 . C48 . H482 . 109.3 no
C48 . C49 . O50 . 117.8(5) yes
C48 . C49 . O51 . 117.0(5) yes
O50 . C49 . O51 . 125.2(5) yes
C49 . O50 . K57 1_545 121.5(3) yes
C49 . O51 . Yb31 . 120.5(3) yes
N41 . C52 . C53 . 109.6(4) yes
N41 . C52 . H522 . 109.8 no
C53 . C52 . H522 . 110.1 no
N41 . C52 . H521 . 109.3 no
C53 . C52 . H521 . 108.3 no
H522 . C52 . H521 . 109.7 no
C52 . C53 . O54 . 118.5(5) yes
C52 . C53 . O55 . 115.6(5) yes
O54 . C53 . O55 . 126.0(5) yes
C53 . O55 . Yb31 . 120.3(3) yes
O50 1_565 K57 . O50 2_755 180.00 yes
H581 . O58 . H582 . 101.1 no
H611 . O61 . H612 . 96.7 no
N8 . C9 . C10 . 112.9(5) yes
N8 . C9 . H92 . 106.5 no
C10 . C9 . H92 . 107.4 no
N8 . C9 . H91 . 110.0 no
C10 . C9 . H91 . 110.6 no
H92 . C9 . H91 . 109.3 no
C9 . C10 . N11 . 108.1(6) yes
C9 . C10 . H101 . 109.5 no
N11 . C10 . H101 . 110.5 no
C9 . C10 . H102 . 109.9 no
N11 . C10 . H102 . 108.5 no
H101 . C10 . H102 . 110.2 no
H591 . O59 . H592 . 93.5 no
H621 . O62 . H622 . 124.3 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C4 . H41 . O54 1_565 168 0.97 2.41 3.366(9) yes
C7 . H72 . O54 1_565 162 0.98 2.41 3.359(9) yes
C12 . H122 . O50 1_565 157 0.97 2.44 3.358(9) yes
C33 . H332 . O16 1_655 167 0.97 2.51 3.462(9) yes
C36 . H362 . O17 1_655 139 0.97 2.60 3.395(9) yes
C39 . H392 . O16 1_655 162 0.97 2.52 3.456(9) yes
C42 . H422 . O16 1_655 170 0.97 2.31 3.272(9) yes
C10 . H102 . O55 1_565 132 0.98 2.53 3.267(9) yes
O58 . H581 . O24 . 152 0.82 2.39 3.137(9) yes
O59 . H591 . O51 1_565 148 0.82 2.16 2.894(9) yes
O59 . H592 . O46 1_565 145 0.82 2.42 3.119(9) yes



_refine_special_details          
;
?
  Reflections are selected by the following conditions :-
;

# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
-2 5 0 x .
2 2 1 x .
# looking for PLATON_SQD.SQF 

# SQUEEZE RESULTS (Version = 291119) 
# Note: Data are Listed for all Voids in the P1 Unit Cell 
# i.e. Centre of Gravity, Solvent Accessible Volume, 
# Recovered number of Electrons in the Void and 
# Details about the Squeezed Material 
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.507 0.430 700 218 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
####################################################################### 
# 
# 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_2-DO3A_2-C-3
_database_code_depnum_ccdc_archive 'CCDC 2201931'
loop_
_audit_author_name
_audit_author_address
'Kirsten Christensen'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2022-08-17 deposited with the CCDC.	2022-12-27 downloaded from the CCDC.
;
#==============================================================================
_audit_creation_date             2021-11-24
_audit_creation_method           'CRYSTALS_ver_*****_build_8199 '

_oxford_structure_analysis_title 7526
_chemical_name_systematic        .
_chemical_melting_point          'not measured'

_diffrn_special_details          
;
Crystals were thin plates that diffracted weakly.
Several crystals were tried but all of them only diffracted to 
a limited resolution. Data were collected till 1.13Å
;

_refine_special_details          
;
The difference map indicated the presence of diffuse electron
density believed to be disordered solvent.  SQUEEZE was used 
leaving a void 
from which the electron density was removed.
;

_cell_length_a                   28.4973(7)
_cell_length_b                   15.9022(3)
_cell_length_c                   39.7702(8)
_cell_angle_alpha                90
_cell_angle_beta                 103.219(2)
_cell_angle_gamma                90
_cell_volume                     17545.1(7)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n '
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,-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 0.0181 0.0091 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'
Yb -7.2108 4.4329 28.6641 1.9889 15.4345 0.2571 15.3087 10.6647 2.9896 100.4170
7.5667 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 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'
Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C248 H400 Cl0.50 N64 O96 Yb16 
# Dc =      1.63 Fooo =   8465.00 Mu =     82.29 M =   8600.64
# Found Formula = C186 H316 N48 O84 Yb12 
# Dc =      1.26 FOOO =   6560.00 Mu =     61.87 M =   6645.35

_chemical_formula_sum            'C186 H316 N48 O84 Yb12'
_chemical_formula_moiety         'C186 H316 N48 O84 Yb12'
_chemical_compound_source        .
_chemical_formula_weight         6645.35


_cell_measurement_reflns_used    41466
_cell_measurement_theta_min      4.04
_cell_measurement_theta_max      43.14
_cell_measurement_temperature    150

_exptl_crystal_description       plate
_exptl_crystal_colour            clear_pale_colourless
_exptl_crystal_size_min          0.04
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_max          0.18

_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             6560
_exptl_absorpt_coefficient_mu    6.187

# Sheldrick geometric approximatio 0.40 0.78 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_exptl_absorpt_correction_T_min  0.26
_exptl_absorpt_correction_T_max  0.78
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  'focussing mirrors'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_cell_refinement       
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_data_reduction        
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_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            158465
_diffrn_reflns_av_unetI/netI     0.133
_reflns_number_total             12717
_diffrn_reflns_av_R_equivalents  0.110
_diffrn_reflns_av_sigmaI/netI    0.1327
# Number of reflections with Friedels Law is 12717 
# Theoretical number of reflections is about 25756 

_diffrn_reflns_theta_min         3.597
_diffrn_reflns_theta_max         43.217
_diffrn_measured_fraction_theta_max 0.984

_diffrn_reflns_theta_full        41.921
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       35
_reflns_limit_h_min              -25
_reflns_limit_h_max              24
_reflns_limit_k_min              0
_reflns_limit_k_max              14
_reflns_limit_l_min              0
_reflns_limit_l_max              35

_oxford_diffrn_Wilson_B_factor   5.94
_oxford_diffrn_Wilson_scale      2.24

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

_refine_diff_density_min         -1.73
_refine_diff_density_max         1.86


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

# Explicitly named reflections are ALWAYS excluded from R&wR 

# The values actually used during refinement 
# These are labelled "all" for compatibility with PLATON 
_oxford_refine_reflns_threshold_expression I>-10.0\s(I)
_refine_ls_number_restraints     244
_refine_ls_number_parameters     1512
_refine_ls_number_reflns         12655
_refine_ls_R_factor_ref          0.0851
_refine_ls_wR_factor_ref         0.2144
_refine_ls_goodness_of_fit_ref   1.0303
_refine_ls_shift/su_max          0.0048387
_refine_ls_shift/su_mean         0.0000739


# Computed with I/sigma = -10 
_reflns_number_all               12655
_refine_ls_R_factor_all          0.0851
_refine_ls_wR_factor_all         0.2144

# Computed with I/sigma = +2 a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                9970
_refine_ls_R_factor_gt           0.0701
_refine_ls_wR_factor_gt          0.1987


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.12P)² +*****P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

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

# Replace last . with number of unfound hydrogen atoms attached 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
_atom_site_attached_hydrogens
Yb1 Yb 0.28209(4) 0.32770(7) 0.60879(3) 0.0702 1.0000 Uani . U . . . .
N2 N 0.3477(5) 0.4032(10) 0.5799(4) 0.0618 1.0000 Uani . . . . . .
C3 C 0.3823(7) 0.3432(14) 0.5730(5) 0.0782 1.0000 Uani . . . . . .
C4 C 0.3577(7) 0.2610(12) 0.5565(5) 0.0666 1.0000 Uani . . . . . .
N5 N 0.3319(5) 0.2159(9) 0.5803(4) 0.0553 1.0000 Uani . . . . . .
C6 C 0.3654(7) 0.1690(11) 0.6059(5) 0.0576 1.0000 Uani . . . . . .
C7 C 0.3471(7) 0.1492(13) 0.6377(5) 0.0693 1.0000 Uani . . . . . .
N8 N 0.3364(5) 0.2262(9) 0.6551(4) 0.0532 1.0000 Uani . . . . . .
C9 C 0.3811(7) 0.2672(13) 0.6743(5) 0.0714 1.0000 Uani . . . . . .
C10 C 0.3720(7) 0.3531(14) 0.6852(5) 0.0666 1.0000 Uani . . . . . .
N11 N 0.3522(6) 0.4093(11) 0.6556(4) 0.0660 1.0000 Uani . . . . . .
C12 C 0.3904(7) 0.4362(13) 0.6400(5) 0.0694 1.0000 Uani . . . . . .
C13 C 0.3753(7) 0.4707(11) 0.6037(5) 0.0661 1.0000 Uani . . . . . .
C14 C 0.2965(7) 0.1629(11) 0.5596(5) 0.0649 1.0000 Uani . . . . . .
C15 C 0.2505(8) 0.2136(18) 0.5403(6) 0.0689 1.0000 Uani . . . . . .
O16 O 0.2199(5) 0.1751(8) 0.5195(4) 0.0713 1.0000 Uani . . . . . .
O17 O 0.2494(4) 0.2904(9) 0.5505(3) 0.0694 1.0000 Uani . . . . . .
C18 C 0.3269(7) 0.4821(12) 0.6657(5) 0.0678 1.0000 Uani . . . . . .
C19 C 0.2895(8) 0.525(2) 0.6377(6) 0.0823 1.0000 Uani . . . . . .
O20 O 0.2803(6) 0.5982(10) 0.6397(4) 0.0866 1.0000 Uani . . . . . .
O21 O 0.2717(5) 0.4715(8) 0.6123(3) 0.0663 1.0000 Uani . . . . . .
C22 C 0.3072(7) 0.2061(11) 0.6791(5) 0.0685 1.0000 Uani . . . . . .
C23 C 0.2728(7) 0.2706(14) 0.6856(7) 0.0666 1.0000 Uani . . . . . .
O24 O 0.2573(5) 0.2619(7) 0.7116(4) 0.0640 1.0000 Uani . . . . . .
O25 O 0.2611(4) 0.3293(8) 0.6638(3) 0.0566 1.0000 Uani . . . . . .
O26 O 0.1946(4) 0.3643(7) 0.5942(3) 0.0672 1.0000 Uani . . . . . .
Yb31 Yb 0.20731(4) 0.31566(6) 0.74876(3) 0.0685 1.0000 Uani . . . . . .
N32 N 0.1333(5) 0.2723(10) 0.7804(4) 0.0595 1.0000 Uani . . . . . .
C33 C 0.1367(7) 0.1809(13) 0.7877(5) 0.0734 1.0000 Uani . . . . . .
C34 C 0.1465(7) 0.1314(11) 0.7581(4) 0.0608 1.0000 Uani . . . . . .
N35 N 0.1945(6) 0.1499(9) 0.7499(4) 0.0598 1.0000 Uani . . . . . .
C36 C 0.2322(7) 0.1082(11) 0.7755(5) 0.0613 1.0000 Uani . . . . . .
C37 C 0.2801(8) 0.1440(13) 0.7770(5) 0.0766 1.0000 Uani . . . . . .
N38 N 0.2833(5) 0.2385(10) 0.7877(4) 0.0601 1.0000 Uani . . . . . .
C39 C 0.2823(7) 0.2440(14) 0.8236(5) 0.0773 1.0000 Uani . . . . . .
C40 C 0.2732(7) 0.3317(13) 0.8344(5) 0.0701 1.0000 Uani . . . . . .
N41 N 0.2233(6) 0.3552(11) 0.8162(4) 0.0707 1.0000 Uani . . . . . .
C42 C 0.1876(8) 0.3211(13) 0.8335(6) 0.0814 1.0000 Uani . . . . . .
C43 C 0.1386(7) 0.3191(12) 0.8133(5) 0.0643 1.0000 Uani . . . . . .
C44 C 0.1913(7) 0.1233(11) 0.7157(5) 0.0525 1.0000 Uani . . . . . .
C45 C 0.1604(7) 0.1776(16) 0.6909(7) 0.0653 1.0000 Uani . . . . . .
O46 O 0.1456(4) 0.1496(8) 0.6594(4) 0.0630 1.0000 Uani . . . . . .
O47 O 0.1525(4) 0.2522(9) 0.6993(3) 0.0561 1.0000 Uani . . . . . .
C48 C 0.2183(8) 0.4492(14) 0.8155(5) 0.0764 1.0000 Uani . . . . . .
C49 C 0.1756(8) 0.4838(16) 0.7871(6) 0.0719 1.0000 Uani . . . . . .
O50 O 0.1530(6) 0.5426(10) 0.7902(4) 0.0989 1.0000 Uani . . . . . .
O51 O 0.1677(4) 0.4386(8) 0.7589(4) 0.0667 1.0000 Uani . . . . . .
C52 C 0.3258(7) 0.2766(12) 0.7806(4) 0.0543 1.0000 Uani . . . . . .
C53 C 0.3192(9) 0.3668(14) 0.7715(4) 0.0522 1.0000 Uani . . . . . .
O54 O 0.3571(6) 0.4089(8) 0.7722(3) 0.0769 1.0000 Uani . . . . . .
O55 O 0.2785(6) 0.3985(7) 0.7632(3) 0.0648 1.0000 Uani . . . . . .
O56 O 0.1983(4) 0.4135(7) 0.6977(3) 0.0675 1.0000 Uani . . . . . .
C57 C 0.0879(7) 0.2936(11) 0.7569(4) 0.0606 1.0000 Uani . . . . . .
C58 C 0.0402(7) 0.2725(12) 0.7686(5) 0.0650 1.0000 Uani . . . . . .
C59 C -0.0009(7) 0.3138(12) 0.7454(5) 0.0626 1.0000 Uani . . . . . .
Yb61 Yb 0.08600(4) 0.16769(7) 0.60632(3) 0.0717 1.0000 Uani D U . . . .
N62 N 0.0692(6) 0.1239(10) 0.5368(4) 0.0618 1.0000 Uani . . . . . .
C63 C 0.0170(6) 0.1187(13) 0.5217(4) 0.0640 1.0000 Uani . . . . . .
C64 C -0.0105(7) 0.0726(13) 0.5457(5) 0.0743 1.0000 Uani . . . . . .
N65 N -0.0041(2) 0.1099(5) 0.5796(3) 0.0660 1.0000 Uani D . . . . .
C66 C -0.0149(7) 0.0463(13) 0.6038(5) 0.0774 1.0000 Uani . . . . . .
C67 C 0.0260(7) -0.0161(11) 0.6156(5) 0.0632 1.0000 Uani . . . . . .
N68 N 0.0688(6) 0.0250(9) 0.6369(4) 0.0659 1.0000 Uani . . . . . .
C69 C 0.1126(7) -0.0303(11) 0.6403(5) 0.0597 1.0000 Uani . . . . . .
C70 C 0.1305(6) -0.0370(12) 0.6089(5) 0.0685 1.0000 Uani . . . . . .
N71 N 0.1432(5) 0.0443(9) 0.5944(4) 0.0566 1.0000 Uani . U . . . .
C72 C 0.1394(7) 0.0313(12) 0.5575(5) 0.0631 1.0000 Uani . . . . . .
C73 C 0.0920(7) 0.0373(12) 0.5368(5) 0.0653 1.0000 Uani . . . . . .
C74 C -0.0346(2) 0.1835(7) 0.5768(4) 0.0770 0.58(3) Uani D . P 1 1 .
C75 C -0.0092(4) 0.2641(6) 0.5642(4) 0.0805 0.58(3) Uani D . P 1 1 .
O76 O -0.0379(7) 0.3299(11) 0.5602(7) 0.0842 0.58(3) Uani D . P 1 1 .
O77 O 0.0348(4) 0.2664(9) 0.5720(6) 0.0688 0.58(3) Uani D . P 1 1 .
C574 C -0.0351(2) 0.1818(9) 0.5799(5) 0.0770 0.42(3) Uani D . P 1 2 .
C575 C -0.0113(5) 0.2663(7) 0.5692(7) 0.0805 0.42(3) Uani D . P 1 2 .
O576 O -0.0400(6) 0.3028(18) 0.5424(8) 0.0842 0.42(3) Uani D . P 1 2 .
O577 O 0.0327(6) 0.2702(10) 0.5764(10) 0.0688 0.42(3) Uani D . P 1 2 .
C78 C 0.0607(7) 0.0460(13) 0.6703(5) 0.0671 1.0000 Uani . . . . . .
C79 C 0.0406(8) 0.1312(15) 0.6729(8) 0.0800 1.0000 Uani . . . . . .
O80 O 0.0266(5) 0.1454(9) 0.7008(4) 0.0757 1.0000 Uani . . . . . .
O81 O 0.0427(5) 0.1836(9) 0.6488(4) 0.0762 1.0000 Uani . . . . . .
C82 C 0.1922(6) 0.0720(11) 0.6104(4) 0.0554 1.0000 Uani . U . . . .
C83 C 0.1985(8) 0.1666(12) 0.6043(4) 0.0614 1.0000 Uani . U . . . .
O84 O 0.2398(4) 0.1939(7) 0.6121(3) 0.0625 1.0000 Uani . U . . . .
O85 O 0.1603(4) 0.2061(7) 0.5920(3) 0.0611 1.0000 Uani . U . . . .
O86 O 0.1072(4) 0.3105(7) 0.6316(3) 0.0701 1.0000 Uani . . . . . .
C87 C 0.0915(7) 0.1860(11) 0.5165(5) 0.0598 1.0000 Uani . . . . . .
C88 C 0.0882(7) 0.1630(12) 0.4807(5) 0.0706 1.0000 Uani . . . . . .
C89 C 0.1136(7) 0.2240(12) 0.4628(5) 0.0752 1.0000 Uani . . . . . .
Yb91 Yb 0.15726(4) 0.33039(7) 0.39919(3) 0.0729 1.0000 Uani . . . . . .
N92 N 0.1724(6) 0.2639(10) 0.3400(4) 0.0656 1.0000 Uani . . . . . .
C93 C 0.1296(7) 0.2172(12) 0.3221(5) 0.0643 1.0000 Uani . . . . . .
C94 C 0.0839(8) 0.2644(12) 0.3207(5) 0.0746 1.0000 Uani . . . . . .
N95 N 0.0744(5) 0.2793(10) 0.3553(4) 0.0603 1.0000 Uani . . . . . .
C96 C 0.0551(7) 0.2000(12) 0.3673(5) 0.0632 1.0000 Uani . . . . . .
C97 C 0.0612(7) 0.1978(12) 0.4057(5) 0.0634 1.0000 Uani . . . . . .
N98 N 0.1106(6) 0.2064(9) 0.4244(4) 0.0625 1.0000 Uani . . . . . .
C99 C 0.1364(8) 0.1263(14) 0.4217(5) 0.0795 1.0000 Uani . . . . . .
C100 C 0.1909(8) 0.1343(13) 0.4313(5) 0.0745 1.0000 Uani . . . . . .
N101 N 0.2083(5) 0.1900(10) 0.4086(4) 0.0621 1.0000 Uani . . . . . .
C102 C 0.2116(7) 0.1484(12) 0.3763(5) 0.0707 1.0000 Uani . . . . . .
C103 C 0.2155(7) 0.2077(11) 0.3476(5) 0.0626 1.0000 Uani . . . . . .
C104 C 0.0394(7) 0.3497(14) 0.3543(5) 0.0737 1.0000 Uani . . . . . .
C105 C 0.0475(14) 0.3866(13) 0.3905(8) 0.0931 1.0000 Uani . . . . . .
O106 O 0.0062(6) 0.4142(11) 0.3959(4) 0.1045 1.0000 Uani . . . . . .
O107 O 0.0857(6) 0.3883(9) 0.4107(4) 0.0773 1.0000 Uani . . . . . .
C108 C 0.2586(7) 0.2194(12) 0.4282(5) 0.0673 1.0000 Uani . . . . . .
C109 C 0.2545(11) 0.2875(14) 0.4548(6) 0.0756 1.0000 Uani . . . . . .
O110 O 0.2932(6) 0.3072(8) 0.4754(4) 0.0819 1.0000 Uani . . . . . .
O111 O 0.2131(6) 0.3195(8) 0.4535(3) 0.0717 1.0000 Uani . . . . . .
C112 C 0.1798(7) 0.3364(13) 0.3187(5) 0.0659 1.0000 Uani . . . . . .
C113 C 0.1556(7) 0.4131(14) 0.3236(6) 0.0620 1.0000 Uani . . . . . .
O114 O 0.1517(4) 0.4711(9) 0.3019(3) 0.0654 1.0000 Uani . . . . . .
O115 O 0.1387(4) 0.4209(7) 0.3509(4) 0.0675 1.0000 Uani . . . . . .
O116 O 0.1675(4) 0.4720(7) 0.4262(3) 0.0763 1.0000 Uani . . . . . .
Yb121 Yb 0.11203(4) 0.61121(7) 0.29336(3) 0.0753 1.0000 Uani . . . . . .
N122 N 0.1912(5) 0.6109(11) 0.2679(4) 0.0656 1.0000 Uani . . . . . .
C123 C 0.2004(7) 0.6970(15) 0.2559(5) 0.0749 1.0000 Uani . . . . . .
C124 C 0.1926(8) 0.7623(14) 0.2803(6) 0.0855 1.0000 Uani . . . . . .
N125 N 0.1442(6) 0.7667(11) 0.2884(5) 0.0757 1.0000 Uani . . . . . .
C126 C 0.1126(8) 0.8155(14) 0.2594(6) 0.0854 1.0000 Uani . . . . . .
C127 C 0.0611(7) 0.7977(12) 0.2544(5) 0.0722 1.0000 Uani . . . . . .
N128 N 0.0481(6) 0.7039(10) 0.2478(4) 0.0655 1.0000 Uani . . . . . .
C129 C 0.0513(8) 0.6840(14) 0.2129(6) 0.0839 1.0000 Uani . . . . . .
C130 C 0.0523(8) 0.5908(14) 0.2076(5) 0.0828 1.0000 Uani . . . . . .
N131 N 0.0954(6) 0.5500(12) 0.2291(4) 0.0712 1.0000 Uani . . . . . .
C132 C 0.1359(9) 0.5580(14) 0.2130(5) 0.0932 1.0000 Uani . . . . . .
C133 C 0.1841(7) 0.5494(14) 0.2383(5) 0.0756 1.0000 Uani . . . . . .
C134 C 0.1452(8) 0.8062(11) 0.3210(5) 0.0667 1.0000 Uani . . . . . .
C135 C 0.1035(8) 0.7882(19) 0.3347(6) 0.0729 1.0000 Uani . . . . . .
O136 O 0.0886(5) 0.8405(10) 0.3535(4) 0.0826 1.0000 Uani . . . . . .
O137 O 0.0837(5) 0.7190(10) 0.3271(3) 0.0736 1.0000 Uani . . . . . .
C138 C 0.0837(8) 0.4579(13) 0.2318(5) 0.0806 1.0000 Uani . . . . . .
C139 C 0.0492(8) 0.4514(18) 0.2556(7) 0.0760 1.0000 Uani . . . . . .
O140 O 0.0247(6) 0.3850(11) 0.2521(4) 0.0964 1.0000 Uani . . . . . .
O141 O 0.0491(5) 0.5063(9) 0.2775(4) 0.0759 1.0000 Uani . . . . . .
C142 C 0.2314(7) 0.5824(12) 0.2947(5) 0.0616 1.0000 Uani . . . . . .
C143 C 0.2253(10) 0.6066(13) 0.3302(7) 0.0780 1.0000 Uani . . . . . .
O144 O 0.2656(5) 0.6002(8) 0.3545(4) 0.0740 1.0000 Uani . . . . . .
O145 O 0.1859(5) 0.6290(8) 0.3365(3) 0.0673 1.0000 Uani . . . . . .
O146 O 0.0924(4) 0.5592(7) 0.3472(3) 0.0718 1.0000 Uani . . . . . .
Yb151 Yb 0.30279(4) 0.63202(8) 0.41391(3) 0.0836 1.0000 Uani D . . . . .
N152 N 0.3570(6) 0.5660(10) 0.4741(4) 0.0733 1.0000 Uani . . . . . .
C153 C 0.3871(9) 0.6319(14) 0.4950(5) 0.0947 1.0000 Uani . . . . . .
C154 C 0.4117(8) 0.6932(14) 0.4734(5) 0.0944 1.0000 Uani . . . . . .
N155 N 0.3776(3) 0.7344(7) 0.4436(3) 0.0824 1.0000 Uani D . . . . .
C156 C 0.4051(8) 0.7600(14) 0.4184(6) 0.0837 1.0000 Uani . . . . . .
C157 C 0.4134(8) 0.6885(13) 0.3956(6) 0.0822 1.0000 Uani . . . . . .
N158 N 0.3659(6) 0.6549(12) 0.3761(4) 0.0744 1.0000 Uani . . . . . .
C159 C 0.3751(8) 0.5735(18) 0.3599(6) 0.0962 1.0000 Uani . . . . . .
C160 C 0.3855(8) 0.5029(15) 0.3847(6) 0.0859 1.0000 Uani . . . . . .
N161 N 0.3471(6) 0.4890(10) 0.4040(4) 0.0692 1.0000 Uani . . . . . .
C162 C 0.3678(8) 0.4463(15) 0.4378(6) 0.0913 1.0000 Uani . . . . . .
C163 C 0.3923(9) 0.5073(14) 0.4642(5) 0.0905 1.0000 Uani . . . . . .
C168 C 0.3467(9) 0.7108(15) 0.3493(6) 0.0916 1.0000 Uani . . . . . .
C169 C 0.3111(8) 0.7773(16) 0.3574(7) 0.0803 1.0000 Uani . . . . . .
O170 O 0.3015(6) 0.8397(11) 0.3374(4) 0.0972 1.0000 Uani . . . . . .
O171 O 0.2945(5) 0.7651(8) 0.3826(4) 0.0793 1.0000 Uani . . . . . .
C172 C 0.3097(8) 0.4379(13) 0.3841(5) 0.0721 1.0000 Uani . . . . . .
C173 C 0.2647(8) 0.4394(18) 0.3980(5) 0.0670 1.0000 Uani . . . . . .
O174 O 0.2350(5) 0.3827(9) 0.3903(3) 0.0730 1.0000 Uani . . . . . .
O175 O 0.2600(4) 0.5023(9) 0.4175(4) 0.0689 1.0000 Uani . . . . . .
O176 O 0.2170(5) 0.6650(9) 0.4056(3) 0.0841 1.0000 Uani . . . . . .
C177 C 0.3260(7) 0.5289(12) 0.4951(5) 0.0685 1.0000 Uani . . . . . .
C178 C 0.3523(7) 0.4956(15) 0.5299(5) 0.0903 1.0000 Uani . . . . . .
C179 C 0.3211(7) 0.4461(12) 0.5481(5) 0.0662 1.0000 Uani . . . . . .
C664 C 0.3553(4) 0.8085(11) 0.4532(10) 0.0906 0.33(11) Uani D . P 2 2 .
C164 C 0.3556(4) 0.8038(9) 0.4570(6) 0.0906 0.67(11) Uani D . P 2 1 .
C665 C 0.3160(7) 0.789(3) 0.4655(13) 0.0931 0.33(11) Uani D . P 2 2 .
C165 C 0.3187(6) 0.7781(19) 0.4708(8) 0.0931 0.67(11) Uani D . P 2 1 .
O666 O 0.2980(16) 0.835(4) 0.4872(19) 0.0860 0.33(11) Uani D . P 2 2 .
O166 O 0.3059(12) 0.812(3) 0.4976(12) 0.0860 0.67(11) Uani D . P 2 1 .
O167 O 0.2887(7) 0.711(2) 0.4613(7) 0.0898 0.67(11) Uani D . P 2 1 .
O667 O 0.2852(10) 0.723(3) 0.4568(13) 0.0898 0.33(11) Uani D . P 2 2 .
H31 H 0.4152 0.3528 0.5779 0.0961 1.0000 Uiso R . . . . .
H42 H 0.3821 0.2236 0.5512 0.0809 1.0000 Uiso R . . . . .
H41 H 0.3346 0.2758 0.5353 0.0810 1.0000 Uiso R . . . . .
H62 H 0.3947 0.2023 0.6130 0.0699 1.0000 Uiso R . . . . .
H61 H 0.3727 0.1171 0.5957 0.0700 1.0000 Uiso R . . . . .
H71 H 0.3430 0.0953 0.6453 0.0831 1.0000 Uiso R . . . . .
H91 H 0.3948 0.2345 0.6946 0.0859 1.0000 Uiso R . . . . .
H92 H 0.4037 0.2700 0.6595 0.0859 1.0000 Uiso R . . . . .
H101 H 0.4022 0.3764 0.6980 0.0809 1.0000 Uiso R . . . . .
H102 H 0.3492 0.3507 0.6999 0.0809 1.0000 Uiso R . . . . .
H121 H 0.4222 0.4324 0.6515 0.0821 1.0000 Uiso R . . . . .
H131 H 0.3551 0.5196 0.6037 0.0809 1.0000 Uiso R . . . . .
H132 H 0.4038 0.4865 0.5957 0.0809 1.0000 Uiso R . . . . .
H141 H 0.2871 0.1202 0.5741 0.0769 1.0000 Uiso R . . . . .
H142 H 0.3108 0.1361 0.5426 0.0770 1.0000 Uiso R . . . . .
H181 H 0.3507 0.5240 0.6754 0.0810 1.0000 Uiso R . . . . .
H182 H 0.3107 0.4632 0.6832 0.0809 1.0000 Uiso R . . . . .
H221 H 0.3290 0.1944 0.7010 0.0820 1.0000 Uiso R . . . . .
H222 H 0.2890 0.1561 0.6707 0.0819 1.0000 Uiso R . . . . .
H332 H 0.1627 0.1713 0.8077 0.0890 1.0000 Uiso R . . . . .
H331 H 0.1066 0.1619 0.7926 0.0890 1.0000 Uiso R . . . . .
H342 H 0.1452 0.0723 0.7634 0.0739 1.0000 Uiso R . . . . .
H341 H 0.1213 0.1443 0.7379 0.0739 1.0000 Uiso R . . . . .
H362 H 0.2248 0.1133 0.7980 0.0730 1.0000 Uiso R . . . . .
H361 H 0.2329 0.0492 0.7697 0.0729 1.0000 Uiso R . . . . .
H372 H 0.3036 0.1130 0.7941 0.0909 1.0000 Uiso R . . . . .
H371 H 0.2876 0.1388 0.7546 0.0910 1.0000 Uiso R . . . . .
H391 H 0.3134 0.2256 0.8370 0.0929 1.0000 Uiso R . . . . .
H392 H 0.2572 0.2075 0.8281 0.0929 1.0000 Uiso R . . . . .
H401 H 0.2763 0.3343 0.8591 0.0850 1.0000 Uiso R . . . . .
H402 H 0.2962 0.3699 0.8280 0.0850 1.0000 Uiso R . . . . .
H421 H 0.1879 0.3555 0.8537 0.0980 1.0000 Uiso R . . . . .
H422 H 0.1971 0.2640 0.8405 0.0979 1.0000 Uiso R . . . . .
H431 H 0.1187 0.2925 0.8268 0.0780 1.0000 Uiso R . . . . .
H432 H 0.1280 0.3762 0.8081 0.0780 1.0000 Uiso R . . . . .
H441 H 0.2232 0.1245 0.7114 0.0629 1.0000 Uiso R . . . . .
H442 H 0.1786 0.0669 0.7128 0.0630 1.0000 Uiso R . . . . .
H522 H 0.3518 0.2713 0.8008 0.0649 1.0000 Uiso R . . . . .
H521 H 0.3343 0.2476 0.7617 0.0650 1.0000 Uiso R . . . . .
H572 H 0.0880 0.3535 0.7529 0.0730 1.0000 Uiso R . . . . .
H571 H 0.0870 0.2644 0.7355 0.0728 1.0000 Uiso R . . . . .
H582 H 0.0428 0.2914 0.7921 0.0779 1.0000 Uiso R . . . . .
H581 H 0.0351 0.2121 0.7674 0.0779 1.0000 Uiso R . . . . .
H592 H 0.0045 0.3737 0.7476 0.0750 1.0000 Uiso R . . . . .
H591 H -0.0016 0.2966 0.7219 0.0749 1.0000 Uiso R . . . . .
H631 H 0.0046 0.1751 0.5178 0.0769 1.0000 Uiso R . . . . .
H632 H 0.0121 0.0891 0.5000 0.0769 1.0000 Uiso R . . . . .
H641 H 0.0009 0.0153 0.5484 0.0899 1.0000 Uiso R . . . . .
H642 H -0.0445 0.0732 0.5348 0.0899 1.0000 Uiso R . . . . .
H661 H -0.0209 0.0750 0.6239 0.0939 1.0000 Uiso R . . . . .
H662 H -0.0434 0.0156 0.5925 0.0939 1.0000 Uiso R . . . . .
H671 H 0.0155 -0.0607 0.6289 0.0738 1.0000 Uiso R . . . . .
H672 H 0.0345 -0.0398 0.5954 0.0740 1.0000 Uiso R . . . . .
H691 H 0.1382 -0.0076 0.6587 0.0719 1.0000 Uiso R . . . . .
H692 H 0.1042 -0.0862 0.6467 0.0720 1.0000 Uiso R . . . . .
H702 H 0.1592 -0.0716 0.6139 0.0830 1.0000 Uiso R . . . . .
H701 H 0.1059 -0.0637 0.5916 0.0830 1.0000 Uiso R . . . . .
H722 H 0.1513 -0.0246 0.5540 0.0750 1.0000 Uiso R . . . . .
H721 H 0.1589 0.0728 0.5493 0.0750 1.0000 Uiso R . . . . .
H732 H 0.0719 -0.0029 0.5452 0.0788 1.0000 Uiso R . . . . .
H731 H 0.0929 0.0238 0.5134 0.0789 1.0000 Uiso R . . . . .
H742 H -0.0409 0.1950 0.5993 0.0930 0.58(3) Uiso R . P 1 1 .
H741 H -0.0646 0.1726 0.5603 0.0930 0.58(3) Uiso R . P 1 1 .
H5741 H -0.0406 0.1892 0.6029 0.0930 0.42(3) Uiso R . P 1 2 .
H5742 H -0.0655 0.1721 0.5636 0.0930 0.42(3) Uiso R . P 1 2 .
H822 H 0.1983 0.0612 0.6350 0.0650 1.0000 Uiso R . . . . .
H821 H 0.2149 0.0408 0.6008 0.0650 1.0000 Uiso R . . . . .
H872 H 0.1251 0.1917 0.5278 0.0730 1.0000 Uiso R . . . . .
H871 H 0.0759 0.2393 0.5169 0.0730 1.0000 Uiso R . . . . .
H882 H 0.1024 0.1079 0.4800 0.0840 1.0000 Uiso R . . . . .
H881 H 0.0546 0.1611 0.4687 0.0840 1.0000 Uiso R . . . . .
H891 H 0.1473 0.2256 0.4749 0.0909 1.0000 Uiso R . . . . .
H892 H 0.0990 0.2785 0.4643 0.0910 1.0000 Uiso R . . . . .
H932 H 0.1283 0.1647 0.3339 0.0779 1.0000 Uiso R . . . . .
H931 H 0.1323 0.2066 0.2987 0.0779 1.0000 Uiso R . . . . .
H942 H 0.0851 0.3180 0.3093 0.0880 1.0000 Uiso R . . . . .
H941 H 0.0576 0.2314 0.3073 0.0878 1.0000 Uiso R . . . . .
H962 H 0.0211 0.1961 0.3564 0.0749 1.0000 Uiso R . . . . .
H961 H 0.0720 0.1526 0.3602 0.0749 1.0000 Uiso R . . . . .
H972 H 0.0426 0.2429 0.4124 0.0759 1.0000 Uiso R . . . . .
H971 H 0.0493 0.1447 0.4117 0.0759 1.0000 Uiso R . . . . .
H991 H 0.1267 0.0849 0.4369 0.0949 1.0000 Uiso R . . . . .
H992 H 0.1268 0.1068 0.3980 0.0949 1.0000 Uiso R . . . . .
H1001 H 0.2015 0.1544 0.4549 0.0900 1.0000 Uiso R . . . . .
H1002 H 0.2045 0.0790 0.4293 0.0900 1.0000 Uiso R . . . . .
H1021 H 0.2401 0.1132 0.3811 0.0850 1.0000 Uiso R . . . . .
H1022 H 0.1832 0.1135 0.3687 0.0850 1.0000 Uiso R . . . . .
H1031 H 0.2447 0.2405 0.3547 0.0740 1.0000 Uiso R . . . . .
H1032 H 0.2169 0.1759 0.3271 0.0739 1.0000 Uiso R . . . . .
H1041 H 0.0068 0.3286 0.3471 0.0880 1.0000 Uiso R . . . . .
H1042 H 0.0448 0.3923 0.3381 0.0879 1.0000 Uiso R . . . . .
H1082 H 0.2763 0.1719 0.4403 0.0798 1.0000 Uiso R . . . . .
H1081 H 0.2760 0.2427 0.4121 0.0800 1.0000 Uiso R . . . . .
H1122 H 0.2140 0.3489 0.3242 0.0788 1.0000 Uiso R . . . . .
H1121 H 0.1694 0.3206 0.2946 0.0791 1.0000 Uiso R . . . . .
H1232 H 0.2334 0.7002 0.2531 0.0880 1.0000 Uiso R . . . . .
H1231 H 0.1784 0.7077 0.2337 0.0880 1.0000 Uiso R . . . . .
H1242 H 0.2157 0.7518 0.3020 0.1020 1.0000 Uiso R . . . . .
H1241 H 0.1989 0.8164 0.2711 0.1020 1.0000 Uiso R . . . . .
H1261 H 0.1178 0.8750 0.2642 0.1030 1.0000 Uiso R . . . . .
H1262 H 0.1221 0.8016 0.2382 0.1030 1.0000 Uiso R . . . . .
H1271 H 0.0508 0.8159 0.2748 0.0870 1.0000 Uiso R . . . . .
H1272 H 0.0443 0.8296 0.2347 0.0870 1.0000 Uiso R . . . . .
H1291 H 0.0803 0.7087 0.2086 0.0990 1.0000 Uiso R . . . . .
H1292 H 0.0233 0.7071 0.1970 0.0990 1.0000 Uiso R . . . . .
H1301 H 0.0238 0.5661 0.2129 0.0990 1.0000 Uiso R . . . . .
H1302 H 0.0522 0.5807 0.1835 0.0989 1.0000 Uiso R . . . . .
H1321 H 0.1344 0.6125 0.2020 0.1119 1.0000 Uiso R . . . . .
H1322 H 0.1333 0.5142 0.1957 0.1120 1.0000 Uiso R . . . . .
H1331 H 0.2094 0.5583 0.2258 0.0909 1.0000 Uiso R . . . . .
H1332 H 0.1865 0.4927 0.2477 0.0910 1.0000 Uiso R . . . . .
H1341 H 0.1475 0.8664 0.3181 0.0810 1.0000 Uiso R . . . . .
H1342 H 0.1733 0.7858 0.3374 0.0810 1.0000 Uiso R . . . . .
H1381 H 0.1131 0.4269 0.2413 0.0989 1.0000 Uiso R . . . . .
H1382 H 0.0687 0.4360 0.2092 0.0990 1.0000 Uiso R . . . . .
H1422 H 0.2623 0.5815 0.2888 0.0910 1.0000 Uiso R . . . . .
H1423 H 0.2228 0.5263 0.2998 0.0909 1.0000 Uiso R . . . . .
H1531 H 0.3913 0.6358 0.5187 0.1141 1.0000 Uiso R . . . . .
H1541 H 0.4275 0.7373 0.4887 0.1120 1.0000 Uiso R . . . . .
H1542 H 0.4357 0.6624 0.4646 0.1120 1.0000 Uiso R . . . . .
H1561 H 0.4361 0.7812 0.4310 0.1000 1.0000 Uiso R . . . . .
H1562 H 0.3876 0.8040 0.4042 0.1000 1.0000 Uiso R . . . . .
H1571 H 0.4316 0.6444 0.4095 0.0979 1.0000 Uiso R . . . . .
H1572 H 0.4314 0.7089 0.3793 0.0979 1.0000 Uiso R . . . . .
H1591 H 0.4022 0.5806 0.3492 0.1160 1.0000 Uiso R . . . . .
H1592 H 0.3464 0.5593 0.3422 0.1159 1.0000 Uiso R . . . . .
H1602 H 0.4154 0.5145 0.4013 0.1019 1.0000 Uiso R . . . . .
H1601 H 0.3889 0.4518 0.3722 0.1020 1.0000 Uiso R . . . . .
H1622 H 0.3911 0.4044 0.4342 0.1120 1.0000 Uiso R . . . . .
H1621 H 0.3419 0.4194 0.4459 0.1120 1.0000 Uiso R . . . . .
H1632 H 0.4093 0.4770 0.4846 0.1100 1.0000 Uiso R . . . . .
H1631 H 0.4155 0.5392 0.4550 0.1100 1.0000 Uiso R . . . . .
H1682 H 0.3735 0.7403 0.3433 0.1119 1.0000 Uiso R . . . . .
H1681 H 0.3298 0.6778 0.3298 0.1120 1.0000 Uiso R . . . . .
H1721 H 0.3214 0.3807 0.3848 0.0870 1.0000 Uiso R . . . . .
H1722 H 0.3019 0.4578 0.3604 0.0870 1.0000 Uiso R . . . . .
H1771 H 0.3039 0.5717 0.4990 0.0830 1.0000 Uiso R . . . . .
H1772 H 0.3082 0.4826 0.4820 0.0830 1.0000 Uiso R . . . . .
H1781 H 0.3648 0.5430 0.5445 0.1081 1.0000 Uiso R . . . . .
H1782 H 0.3785 0.4604 0.5267 0.1080 1.0000 Uiso R . . . . .
H1791 H 0.2974 0.4836 0.5542 0.0789 1.0000 Uiso R . . . . .
H1792 H 0.3047 0.4036 0.5322 0.0789 1.0000 Uiso R . . . . .
H481 H 0.2132 0.4667 0.8376 0.0920 1.0000 Uiso R . . . . .
H482 H 0.2481 0.4728 0.8119 0.0920 1.0000 Uiso R . . . . .
H781 H 0.0913 0.0422 0.6868 0.0819 1.0000 Uiso R . . . . .
H782 H 0.0388 0.0048 0.6759 0.0819 1.0000 Uiso R . . . . .
H1641 H 0.3796 0.8315 0.4748 0.1090 0.67(11) Uiso R . P 2 1 .
H1642 H 0.3433 0.8430 0.4384 0.1090 0.67(11) Uiso R . P 2 1 .
H6641 H 0.3784 0.8382 0.4709 0.1090 0.33(11) Uiso R . P 2 2 .
H6642 H 0.3457 0.8441 0.4330 0.1090 0.33(11) Uiso R . P 2 2 .
H1761 H 0.2060 0.6531 0.3817 0.0996 1.0000 Uiso R . . . . .
H1762 H 0.2314 0.6109 0.4098 0.0996 1.0000 Uiso R . . . . .
H1161 H 0.1991 0.4828 0.4232 0.0912 1.0000 Uiso R . . . . .
H1162 H 0.1825 0.4210 0.4354 0.0912 1.0000 Uiso R . . . . .
H1461 H 0.0782 0.5415 0.3243 0.0855 1.0000 Uiso R . . . . .
H1462 H 0.0895 0.6164 0.3402 0.0855 1.0000 Uiso R . . . . .
H561 H 0.1878 0.4222 0.7185 0.0815 1.0000 Uiso R . . . . .
H562 H 0.2194 0.3851 0.6862 0.0815 1.0000 Uiso R . . . . .
H861 H 0.1223 0.2913 0.6541 0.0831 1.0000 Uiso R . . . . .
H862 H 0.0831 0.2961 0.6117 0.0831 1.0000 Uiso R . . . . .
H261 H 0.2127 0.3393 0.5795 0.0801 1.0000 Uiso R . . . . .
H262 H 0.2211 0.4016 0.6005 0.0801 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.843(3)
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
Yb1 . N2 . 2.690(13) yes
Yb1 . N5 . 2.681(14) yes
Yb1 . N8 . 2.663(14) yes
Yb1 . N11 . 2.728(14) yes
Yb1 . O17 . 2.368(13) yes
Yb1 . C18 . 3.387(19) yes
Yb1 . O21 . 2.315(13) yes
Yb1 . O25 . 2.397(12) yes
Yb1 . O26 . 2.497(11) yes
Yb1 . O84 . 2.463(12) yes
N2 . C3 . 1.44(2) yes
N2 . C13 . 1.53(2) yes
N2 . C179 . 1.48(2) yes
C3 . C4 . 1.56(3) yes
C3 . H31 . 0.926 no
C4 . N5 . 1.51(2) yes
C4 . H42 . 0.975 no
C4 . H41 . 0.971 no
N5 . C6 . 1.44(2) yes
N5 . C14 . 1.42(2) yes
C6 . C7 . 1.51(2) yes
C6 . H62 . 0.972 no
C6 . H61 . 0.964 no
C7 . N8 . 1.47(2) yes
C7 . H71 . 0.925 no
N8 . C9 . 1.48(2) yes
N8 . C22 . 1.44(2) yes
C9 . C10 . 1.47(3) yes
C9 . H91 . 0.964 no
C9 . H92 . 0.970 no
C10 . N11 . 1.48(2) yes
C10 . H101 . 0.968 no
C10 . H102 . 0.968 no
N11 . C12 . 1.44(2) yes
N11 . C18 . 1.47(2) yes
C12 . C13 . 1.51(2) yes
C12 . H121 . 0.922 no
C13 . H131 . 0.967 no
C13 . H132 . 0.969 no
C14 . C15 . 1.58(3) yes
C14 . H141 . 0.968 no
C14 . H142 . 0.965 no
C15 . O16 . 1.22(2) yes
C15 . O17 . 1.29(3) yes
C18 . C19 . 1.52(3) yes
C18 . H181 . 0.965 no
C18 . H182 . 0.966 no
C19 . O20 . 1.20(3) yes
C19 . O21 . 1.33(3) yes
C22 . C23 . 1.48(3) yes
C22 . H221 . 0.965 no
C22 . H222 . 0.967 no
C23 . O24 . 1.22(2) yes
C23 . O25 . 1.27(2) yes
O24 . Yb31 . 2.429(15) yes
O26 . H261 . 0.950 no
O26 . H262 . 0.950 no
Yb31 . N32 . 2.779(14) yes
Yb31 . N35 . 2.664(14) yes
Yb31 . N38 . 2.656(14) yes
Yb31 . N41 . 2.689(14) yes
Yb31 . O47 . 2.433(11) yes
Yb31 . O51 . 2.338(13) yes
Yb31 . O55 . 2.377(13) yes
Yb31 . O56 . 2.523(11) yes
N32 . C33 . 1.48(2) yes
N32 . C43 . 1.48(2) yes
N32 . C57 . 1.45(2) yes
C33 . C34 . 1.50(2) yes
C33 . H332 . 0.968 no
C33 . H331 . 0.970 no
C34 . N35 . 1.50(2) yes
C34 . H342 . 0.965 no
C34 . H341 . 0.971 no
N35 . C36 . 1.46(2) yes
N35 . C44 . 1.41(2) yes
C36 . C37 . 1.47(2) yes
C36 . H362 . 0.967 no
C36 . H361 . 0.967 no
C37 . N38 . 1.56(2) yes
C37 . H372 . 0.970 no
C37 . H371 . 0.968 no
N38 . C39 . 1.44(2) yes
N38 . C52 . 1.44(2) yes
C39 . C40 . 1.50(3) yes
C39 . H391 . 0.969 no
C39 . H392 . 0.968 no
C40 . N41 . 1.49(2) yes
C40 . H401 . 0.967 no
C40 . H402 . 0.968 no
N41 . C42 . 1.46(2) yes
N41 . C48 . 1.50(2) yes
C42 . C43 . 1.44(3) yes
C42 . H421 . 0.970 no
C42 . H422 . 0.971 no
C43 . H431 . 0.965 no
C43 . H432 . 0.964 no
C44 . C45 . 1.45(3) yes
C44 . H441 . 0.962 no
C44 . H442 . 0.964 no
C45 . O46 . 1.30(2) yes
C45 . O47 . 1.27(2) yes
O46 . Yb61 . 2.404(13) yes
C48 . C49 . 1.56(3) yes
C48 . H481 . 0.965 no
C48 . H482 . 0.968 no
C49 . O50 . 1.16(2) yes
C49 . O51 . 1.31(2) yes
C52 . C53 . 1.48(3) yes
C52 . H522 . 0.965 no
C52 . H521 . 0.960 no
C53 . O54 . 1.26(2) yes
C53 . O55 . 1.24(2) yes
O56 . H561 . 0.950 no
O56 . H562 . 0.950 no
C57 . C58 . 1.57(2) yes
C57 . H572 . 0.966 no
C57 . H571 . 0.965 no
C58 . C59 . 1.47(2) yes
C58 . H582 . 0.967 no
C58 . H581 . 0.972 no
C59 . N128 2_566 1.46(2) yes
C59 . H592 . 0.966 no
C59 . H591 . 0.968 no
Yb61 . N62 . 2.786(14) yes
Yb61 . N65 . 2.705(5) yes
Yb61 . N68 . 2.673(14) yes
Yb61 . N71 . 2.662(14) yes
Yb61 . O77 . 2.355(7) yes
Yb61 . O81 . 2.322(15) yes
Yb61 . O85 . 2.395(11) yes
Yb61 . O86 . 2.501(11) yes
Yb61 . N62 . 2.786(14) yes
Yb61 . N65 . 2.705(5) yes
Yb61 . N68 . 2.673(14) yes
Yb61 . N71 . 2.662(14) yes
Yb61 . O577 . 2.357(8) yes
Yb61 . O81 . 2.322(15) yes
Yb61 . O85 . 2.395(11) yes
Yb61 . O86 . 2.501(11) yes
N62 . C63 . 1.47(2) yes
N62 . C73 . 1.52(2) yes
N62 . C87 . 1.50(2) yes
C63 . C64 . 1.55(3) yes
C63 . H631 . 0.965 no
C63 . H632 . 0.967 no
C64 . N65 . 1.45(2) yes
C64 . H641 . 0.967 no
C64 . H642 . 0.965 no
N65 . C66 . 1.47(2) yes
N65 . C74 . 1.445(8) yes
N65 . C66 . 1.47(2) yes
N65 . C574 . 1.446(8) yes
C66 . C67 . 1.52(2) yes
C66 . H661 . 0.968 no
C66 . H662 . 0.967 no
C67 . N68 . 1.47(2) yes
C67 . H671 . 0.972 no
C67 . H672 . 0.969 no
N68 . C69 . 1.51(2) yes
N68 . C78 . 1.44(2) yes
C69 . C70 . 1.46(2) yes
C69 . H691 . 0.974 no
C69 . H692 . 0.970 no
C70 . N71 . 1.49(2) yes
C70 . H702 . 0.968 no
C70 . H701 . 0.961 no
N71 . C72 . 1.46(2) yes
N71 . C82 . 1.46(2) yes
C72 . C73 . 1.42(2) yes
C72 . H722 . 0.971 no
C72 . H721 . 0.965 no
C73 . H732 . 0.966 no
C73 . H731 . 0.962 no
C74 . C75 . 1.608(7) yes
C74 . H742 . 0.970 no
C74 . H741 . 0.970 no
C75 . O76 . 1.315(9) yes
C75 . O77 . 1.222(7) yes
C574 . C575 . 1.606(8) yes
C574 . H5741 . 0.971 no
C574 . H5742 . 0.970 no
C575 . O576 . 1.319(10) yes
C575 . O577 . 1.222(7) yes
C78 . C79 . 1.48(3) yes
C78 . H781 . 0.967 no
C78 . H782 . 0.964 no
C79 . O80 . 1.28(3) yes
C79 . O81 . 1.28(3) yes
C82 . C83 . 1.54(2) yes
C82 . H822 . 0.967 no
C82 . H821 . 0.963 no
C83 . O84 . 1.23(2) yes
C83 . O85 . 1.25(2) yes
O86 . H861 . 0.950 no
O86 . H862 . 0.950 no
C87 . C88 . 1.45(2) yes
C87 . H872 . 0.964 no
C87 . H871 . 0.959 no
C88 . C89 . 1.49(2) yes
C88 . H882 . 0.968 no
C88 . H881 . 0.968 no
C89 . N98 . 1.54(2) yes
C89 . H891 . 0.972 no
C89 . H892 . 0.969 no
Yb91 . N92 . 2.704(14) yes
Yb91 . N95 . 2.721(13) yes
Yb91 . N98 . 2.696(14) yes
Yb91 . N101 . 2.644(15) yes
Yb91 . O107 . 2.374(16) yes
Yb91 . O111 . 2.379(13) yes
Yb91 . O115 . 2.362(12) yes
Yb91 . O116 . 2.483(12) yes
N92 . C93 . 1.47(2) yes
N92 . C103 . 1.49(2) yes
N92 . C112 . 1.47(2) yes
C93 . C94 . 1.49(3) yes
C93 . H932 . 0.964 no
C93 . H931 . 0.967 no
C94 . N95 . 1.48(2) yes
C94 . H942 . 0.968 no
C94 . H941 . 0.968 no
N95 . C96 . 1.50(2) yes
N95 . C104 . 1.49(2) yes
C96 . C97 . 1.50(2) yes
C96 . H962 . 0.970 no
C96 . H961 . 0.969 no
C97 . N98 . 1.44(2) yes
C97 . H972 . 0.966 no
C97 . H971 . 0.961 no
N98 . C99 . 1.49(2) yes
C99 . C100 . 1.52(3) yes
C99 . H991 . 0.973 no
C99 . H992 . 0.970 no
C100 . N101 . 1.43(2) yes
C100 . H1001 . 0.974 no
C100 . H1002 . 0.971 no
N101 . C102 . 1.47(2) yes
N101 . C108 . 1.54(2) yes
C102 . C103 . 1.50(2) yes
C102 . H1021 . 0.969 no
C102 . H1022 . 0.971 no
C103 . H1031 . 0.967 no
C103 . H1032 . 0.968 no
C104 . C105 . 1.52(3) yes
C104 . H1041 . 0.967 no
C104 . H1042 . 0.973 no
C105 . O106 . 1.32(3) yes
C105 . O107 . 1.20(3) yes
C108 . C109 . 1.54(3) yes
C108 . H1082 . 0.973 no
C108 . H1081 . 0.967 no
C109 . O110 . 1.25(3) yes
C109 . O111 . 1.28(3) yes
C112 . C113 . 1.44(3) yes
C112 . H1122 . 0.969 no
C112 . H1121 . 0.969 no
C113 . O114 . 1.25(2) yes
C113 . O115 . 1.29(2) yes
O114 . Yb121 . 2.486(14) yes
O116 . H1161 . 0.950 no
O116 . H1162 . 0.950 no
Yb121 . N122 . 2.676(14) yes
Yb121 . N125 . 2.660(16) yes
Yb121 . N128 . 2.694(13) yes
Yb121 . N131 . 2.674(15) yes
Yb121 . O137 . 2.426(14) yes
Yb121 . C139 . 3.27(3) yes
Yb121 . O141 . 2.425(15) yes
Yb121 . O145 . 2.408(13) yes
Yb121 . O146 . 2.476(12) yes
N122 . C123 . 1.49(2) yes
N122 . C133 . 1.51(2) yes
N122 . C142 . 1.45(2) yes
C123 . C124 . 1.47(3) yes
C123 . H1232 . 0.975 no
C123 . H1231 . 0.972 no
C124 . N125 . 1.49(2) yes
C124 . H1242 . 0.972 no
C124 . H1241 . 0.969 no
N125 . C126 . 1.51(3) yes
N125 . C134 . 1.43(2) yes
C126 . C127 . 1.46(3) yes
C126 . H1261 . 0.971 no
C126 . H1262 . 0.970 no
C127 . N128 . 1.54(2) yes
C127 . H1271 . 0.969 no
C127 . H1272 . 0.964 no
N128 . C129 . 1.44(2) yes
C129 . C130 . 1.50(3) yes
C129 . H1291 . 0.966 no
C129 . H1292 . 0.973 no
C130 . N131 . 1.48(2) yes
C130 . H1301 . 0.969 no
C130 . H1302 . 0.969 no
N131 . C132 . 1.45(2) yes
N131 . C138 . 1.51(2) yes
C132 . C133 . 1.51(3) yes
C132 . H1321 . 0.967 no
C132 . H1322 . 0.972 no
C133 . H1331 . 0.974 no
C133 . H1332 . 0.972 no
C134 . C135 . 1.45(3) yes
C134 . H1341 . 0.967 no
C134 . H1342 . 0.966 no
C135 . O136 . 1.25(3) yes
C135 . O137 . 1.24(2) yes
C138 . C139 . 1.52(3) yes
C138 . H1381 . 0.971 no
C138 . H1382 . 0.967 no
C139 . O140 . 1.26(3) yes
C139 . O141 . 1.23(3) yes
C142 . C143 . 1.51(3) yes
C142 . H1422 . 0.964 no
C142 . H1423 . 0.959 no
C143 . O144 . 1.33(2) yes
C143 . O145 . 1.26(2) yes
O144 . Yb151 . 2.413(14) yes
O146 . H1461 . 0.950 no
O146 . H1462 . 0.950 no
Yb151 . N152 . 2.744(16) yes
Yb151 . N155 . 2.727(5) yes
Yb151 . N158 . 2.620(17) yes
Yb151 . N161 . 2.673(16) yes
Yb151 . O171 . 2.440(15) yes
Yb151 . O175 . 2.418(13) yes
Yb151 . O176 . 2.448(13) yes
Yb151 . O167 . 2.376(7) yes
Yb151 . N152 . 2.744(16) yes
Yb151 . N155 . 2.727(5) yes
Yb151 . N158 . 2.620(17) yes
Yb151 . N161 . 2.673(16) yes
Yb151 . O171 . 2.440(15) yes
Yb151 . O175 . 2.418(13) yes
Yb151 . O176 . 2.448(13) yes
Yb151 . O667 . 2.376(8) yes
N152 . C153 . 1.48(2) yes
N152 . C163 . 1.49(3) yes
N152 . C177 . 1.47(2) yes
C153 . C154 . 1.57(3) yes
C153 . H1531 . 0.925 no
C154 . N155 . 1.50(2) yes
C154 . H1541 . 0.969 no
C154 . H1542 . 0.970 no
N155 . C156 . 1.46(2) yes
N155 . C164 . 1.429(8) yes
N155 . C156 . 1.46(2) yes
N155 . C664 . 1.429(9) yes
C156 . C157 . 1.51(3) yes
C156 . H1561 . 0.971 no
C156 . H1562 . 0.963 no
C157 . N158 . 1.50(2) yes
C157 . H1571 . 0.967 no
C157 . H1572 . 0.970 no
N158 . C159 . 1.50(3) yes
N158 . C168 . 1.40(3) yes
C159 . C160 . 1.48(3) yes
C159 . H1591 . 0.969 no
C159 . H1592 . 0.975 no
C160 . N161 . 1.49(2) yes
C160 . H1602 . 0.969 no
C160 . H1601 . 0.971 no
N161 . C162 . 1.50(2) yes
N161 . C172 . 1.43(2) yes
C162 . C163 . 1.48(3) yes
C162 . H1622 . 0.973 no
C162 . H1621 . 0.972 no
C163 . H1632 . 0.972 no
C163 . H1631 . 0.971 no
C168 . C169 . 1.55(3) yes
C168 . H1682 . 0.971 no
C168 . H1681 . 0.969 no
C169 . O170 . 1.26(3) yes
C169 . O171 . 1.22(3) yes
C172 . C173 . 1.51(3) yes
C172 . H1721 . 0.966 no
C172 . H1722 . 0.971 no
C173 . O174 . 1.23(2) yes
C173 . O175 . 1.29(2) yes
O176 . H1761 . 0.950 no
O176 . H1762 . 0.950 no
C177 . C178 . 1.51(2) yes
C177 . H1771 . 0.963 no
C177 . H1772 . 0.973 no
C178 . C179 . 1.49(2) yes
C178 . H1781 . 0.967 no
C178 . H1782 . 0.966 no
C179 . H1791 . 0.973 no
C179 . H1792 . 0.968 no
C664 . C665 . 1.358(9) yes
C664 . H6641 . 0.970 no
C664 . H6642 . 0.970 no
C164 . C165 . 1.357(8) yes
C164 . H1641 . 0.970 no
C164 . H1642 . 0.969 no
C665 . O666 . 1.314(10) yes
C665 . O667 . 1.365(7) yes
C165 . O166 . 1.314(9) yes
C165 . O167 . 1.366(7) yes
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
N2 . Yb1 . N5 . 68.2(5) yes
N2 . Yb1 . N8 . 102.5(5) yes
N5 . Yb1 . N8 . 67.1(5) yes
N2 . Yb1 . N11 . 66.9(5) yes
N5 . Yb1 . N11 . 103.2(5) yes
N8 . Yb1 . N11 . 66.2(5) yes
N2 . Yb1 . O17 . 81.3(4) yes
N5 . Yb1 . O17 . 63.1(5) yes
N8 . Yb1 . O17 . 124.2(5) yes
N11 . Yb1 . O17 . 148.3(5) yes
N2 . Yb1 . C18 . 76.7(5) yes
N5 . Yb1 . C18 . 127.5(5) yes
N8 . Yb1 . C18 . 84.6(5) yes
N11 . Yb1 . C18 . 24.9(5) yes
O17 . Yb1 . C18 . 147.2(5) yes
N2 . Yb1 . O21 . 72.3(5) yes
N5 . Yb1 . O21 . 140.2(4) yes
N8 . Yb1 . O21 . 128.2(5) yes
N11 . Yb1 . O21 . 64.7(5) yes
O17 . Yb1 . O21 . 106.3(5) yes
N2 . Yb1 . O25 . 136.8(4) yes
N5 . Yb1 . O25 . 131.2(5) yes
N8 . Yb1 . O25 . 66.5(4) yes
N11 . Yb1 . O25 . 70.6(4) yes
O17 . Yb1 . O25 . 140.5(4) yes
N2 . Yb1 . O26 . 123.4(4) yes
N5 . Yb1 . O26 . 130.8(4) yes
N8 . Yb1 . O26 . 133.9(4) yes
N11 . Yb1 . O26 . 125.8(5) yes
O17 . Yb1 . O26 . 71.5(4) yes
N2 . Yb1 . O84 . 143.5(4) yes
N5 . Yb1 . O84 . 76.2(4) yes
N8 . Yb1 . O84 . 69.7(4) yes
N11 . Yb1 . O84 . 131.7(4) yes
O17 . Yb1 . O84 . 75.4(4) yes
C18 . Yb1 . O21 . 43.7(4) yes
C18 . Yb1 . O25 . 61.1(4) yes
O21 . Yb1 . O25 . 82.6(5) yes
C18 . Yb1 . O26 . 101.0(5) yes
O21 . Yb1 . O26 . 69.4(4) yes
O25 . Yb1 . O26 . 76.4(4) yes
C18 . Yb1 . O84 . 134.8(4) yes
O21 . Yb1 . O84 . 141.2(4) yes
O25 . Yb1 . O84 . 74.5(4) yes
O26 . Yb1 . O84 . 74.9(4) yes
Yb1 . N2 . C3 . 111.0(11) yes
Yb1 . N2 . C13 . 111.1(10) yes
C3 . N2 . C13 . 107.7(14) yes
Yb1 . N2 . C179 . 107.5(10) yes
C3 . N2 . C179 . 112.4(15) yes
C13 . N2 . C179 . 107.2(14) yes
N2 . C3 . C4 . 111.9(15) yes
N2 . C3 . H31 . 123.7 no
C4 . C3 . H31 . 124.4 no
C3 . C4 . N5 . 111.8(14) yes
C3 . C4 . H42 . 109.1 no
N5 . C4 . H42 . 108.8 no
C3 . C4 . H41 . 108.3 no
N5 . C4 . H41 . 109.1 no
H42 . C4 . H41 . 109.7 no
C4 . N5 . Yb1 . 109.3(10) yes
C4 . N5 . C6 . 110.6(14) yes
Yb1 . N5 . C6 . 112.1(10) yes
C4 . N5 . C14 . 107.5(14) yes
Yb1 . N5 . C14 . 105.3(11) yes
C6 . N5 . C14 . 111.8(14) yes
N5 . C6 . C7 . 113.7(15) yes
N5 . C6 . H62 . 108.1 no
C7 . C6 . H62 . 108.1 no
N5 . C6 . H61 . 108.5 no
C7 . C6 . H61 . 108.9 no
H62 . C6 . H61 . 109.5 no
C6 . C7 . N8 . 111.7(15) yes
C6 . C7 . H71 . 124.2 no
N8 . C7 . H71 . 124.1 no
C7 . N8 . Yb1 . 109.2(10) yes
C7 . N8 . C9 . 111.3(14) yes
Yb1 . N8 . C9 . 112.7(11) yes
C7 . N8 . C22 . 109.9(14) yes
Yb1 . N8 . C22 . 105.1(10) yes
C9 . N8 . C22 . 108.4(14) yes
N8 . C9 . C10 . 111.9(16) yes
N8 . C9 . H91 . 109.4 no
C10 . C9 . H91 . 108.6 no
N8 . C9 . H92 . 108.7 no
C10 . C9 . H92 . 108.8 no
H91 . C9 . H92 . 109.5 no
C9 . C10 . N11 . 112.7(15) yes
C9 . C10 . H101 . 108.2 no
N11 . C10 . H101 . 108.6 no
C9 . C10 . H102 . 109.1 no
N11 . C10 . H102 . 108.5 no
H101 . C10 . H102 . 109.7 no
C10 . N11 . Yb1 . 110.0(11) yes
C10 . N11 . C12 . 109.6(15) yes
Yb1 . N11 . C12 . 110.7(10) yes
C10 . N11 . C18 . 112.3(14) yes
Yb1 . N11 . C18 . 103.5(11) yes
C12 . N11 . C18 . 110.5(15) yes
N11 . C12 . C13 . 116.4(16) yes
N11 . C12 . H121 . 121.5 no
C13 . C12 . H121 . 122.2 no
N2 . C13 . C12 . 109.3(13) yes
N2 . C13 . H131 . 110.1 no
C12 . C13 . H131 . 109.3 no
N2 . C13 . H132 . 109.3 no
C12 . C13 . H132 . 109.3 no
H131 . C13 . H132 . 109.5 no
N5 . C14 . C15 . 112.2(17) yes
N5 . C14 . H141 . 109.0 no
C15 . C14 . H141 . 109.6 no
N5 . C14 . H142 . 108.2 no
C15 . C14 . H142 . 108.6 no
H141 . C14 . H142 . 109.1 no
C14 . C15 . O16 . 117(2) yes
C14 . C15 . O17 . 114(2) yes
O16 . C15 . O17 . 128.7(18) yes
C15 . O17 . Yb1 . 120.9(12) yes
N11 . C18 . Yb1 . 51.6(8) yes
N11 . C18 . C19 . 117.4(18) yes
Yb1 . C18 . C19 . 74.9(15) yes
N11 . C18 . H181 . 107.9 no
Yb1 . C18 . H181 . 152.7 no
C19 . C18 . H181 . 107.2 no
N11 . C18 . H182 . 107.2 no
Yb1 . C18 . H182 . 94.9 no
C19 . C18 . H182 . 107.3 no
H181 . C18 . H182 . 109.8 no
C18 . C19 . O20 . 121(3) yes
C18 . C19 . O21 . 111(2) yes
O20 . C19 . O21 . 128.2(19) yes
C19 . O21 . Yb1 . 130.3(13) yes
N8 . C22 . C23 . 118.0(18) yes
N8 . C22 . H221 . 106.9 no
C23 . C22 . H221 . 106.9 no
N8 . C22 . H222 . 107.5 no
C23 . C22 . H222 . 107.7 no
H221 . C22 . H222 . 109.6 no
C22 . C23 . O24 . 117(2) yes
C22 . C23 . O25 . 118(2) yes
O24 . C23 . O25 . 125.0(20) yes
C23 . O24 . Yb31 . 148.2(14) yes
C23 . O25 . Yb1 . 122.3(13) yes
Yb1 . O26 . H261 . 52.4 no
Yb1 . O26 . H262 . 52.4 no
H261 . O26 . H262 . 85.0 no
O24 . Yb31 . N32 . 143.0(4) yes
O24 . Yb31 . N35 . 76.4(5) yes
N32 . Yb31 . N35 . 67.9(5) yes
O24 . Yb31 . N38 . 71.2(4) yes
N32 . Yb31 . N38 . 103.0(5) yes
N35 . Yb31 . N38 . 68.3(5) yes
O24 . Yb31 . N41 . 134.4(5) yes
N32 . Yb31 . N41 . 65.2(5) yes
N35 . Yb31 . N41 . 101.9(5) yes
N38 . Yb31 . N41 . 66.3(5) yes
O24 . Yb31 . O47 . 73.8(4) yes
N32 . Yb31 . O47 . 81.3(4) yes
N35 . Yb31 . O47 . 62.5(4) yes
N38 . Yb31 . O47 . 124.5(5) yes
N41 . Yb31 . O47 . 146.4(5) yes
O24 . Yb31 . O51 . 140.6(4) yes
N32 . Yb31 . O51 . 71.5(4) yes
N35 . Yb31 . O51 . 138.7(5) yes
N38 . Yb31 . O51 . 130.3(5) yes
N41 . Yb31 . O51 . 67.1(5) yes
O24 . Yb31 . O55 . 75.8(4) yes
N32 . Yb31 . O55 . 136.3(4) yes
N35 . Yb31 . O55 . 131.1(5) yes
N38 . Yb31 . O55 . 65.0(5) yes
N41 . Yb31 . O55 . 71.9(5) yes
O24 . Yb31 . O56 . 72.2(4) yes
N32 . Yb31 . O56 . 124.7(4) yes
N35 . Yb31 . O56 . 129.5(4) yes
N38 . Yb31 . O56 . 132.3(4) yes
N41 . Yb31 . O56 . 128.4(4) yes
O47 . Yb31 . O51 . 103.9(5) yes
O47 . Yb31 . O55 . 141.3(4) yes
O51 . Yb31 . O55 . 85.1(5) yes
O47 . Yb31 . O56 . 71.2(4) yes
O51 . Yb31 . O56 . 70.0(4) yes
O55 . Yb31 . O56 . 77.1(4) yes
Yb31 . N32 . C33 . 108.1(11) yes
Yb31 . N32 . C43 . 109.9(10) yes
C33 . N32 . C43 . 109.2(15) yes
Yb31 . N32 . C57 . 108.0(10) yes
C33 . N32 . C57 . 111.4(14) yes
C43 . N32 . C57 . 110.3(14) yes
N32 . C33 . C34 . 112.1(15) yes
N32 . C33 . H332 . 108.7 no
C34 . C33 . H332 . 108.5 no
N32 . C33 . H331 . 109.0 no
C34 . C33 . H331 . 109.1 no
H332 . C33 . H331 . 109.4 no
C33 . C34 . N35 . 114.2(15) yes
C33 . C34 . H342 . 108.5 no
N35 . C34 . H342 . 108.7 no
C33 . C34 . H341 . 107.8 no
N35 . C34 . H341 . 108.4 no
H342 . C34 . H341 . 109.2 no
C34 . N35 . Yb31 . 109.4(10) yes
C34 . N35 . C36 . 108.7(14) yes
Yb31 . N35 . C36 . 112.3(10) yes
C34 . N35 . C44 . 106.8(14) yes
Yb31 . N35 . C44 . 105.0(10) yes
C36 . N35 . C44 . 114.3(15) yes
N35 . C36 . C37 . 112.5(15) yes
N35 . C36 . H362 . 108.9 no
C37 . C36 . H362 . 109.1 no
N35 . C36 . H361 . 108.9 no
C37 . C36 . H361 . 108.5 no
H362 . C36 . H361 . 108.9 no
C36 . C37 . N38 . 112.4(15) yes
C36 . C37 . H372 . 108.6 no
N38 . C37 . H372 . 108.2 no
C36 . C37 . H371 . 109.2 no
N38 . C37 . H371 . 108.7 no
H372 . C37 . H371 . 109.7 no
C37 . N38 . Yb31 . 107.4(10) yes
C37 . N38 . C39 . 108.3(15) yes
Yb31 . N38 . C39 . 110.6(11) yes
C37 . N38 . C52 . 110.6(14) yes
Yb31 . N38 . C52 . 107.6(10) yes
C39 . N38 . C52 . 112.2(14) yes
N38 . C39 . C40 . 112.7(17) yes
N38 . C39 . H391 . 107.9 no
C40 . C39 . H391 . 108.5 no
N38 . C39 . H392 . 109.3 no
C40 . C39 . H392 . 108.7 no
H391 . C39 . H392 . 109.6 no
C39 . C40 . N41 . 107.6(15) yes
C39 . C40 . H401 . 110.5 no
N41 . C40 . H401 . 109.8 no
C39 . C40 . H402 . 109.7 no
N41 . C40 . H402 . 110.0 no
H401 . C40 . H402 . 109.3 no
C40 . N41 . Yb31 . 110.6(11) yes
C40 . N41 . C42 . 111.7(16) yes
Yb31 . N41 . C42 . 114.0(12) yes
C40 . N41 . C48 . 109.5(15) yes
Yb31 . N41 . C48 . 102.8(10) yes
C42 . N41 . C48 . 107.8(16) yes
N41 . C42 . C43 . 115.9(18) yes
N41 . C42 . H421 . 107.9 no
C43 . C42 . H421 . 107.4 no
N41 . C42 . H422 . 107.5 no
C43 . C42 . H422 . 108.1 no
H421 . C42 . H422 . 109.9 no
N32 . C43 . C42 . 113.1(16) yes
N32 . C43 . H431 . 108.6 no
C42 . C43 . H431 . 108.5 no
N32 . C43 . H432 . 108.7 no
C42 . C43 . H432 . 108.2 no
H431 . C43 . H432 . 109.7 no
N35 . C44 . C45 . 112.0(17) yes
N35 . C44 . H441 . 108.2 no
C45 . C44 . H441 . 108.5 no
N35 . C44 . H442 . 109.7 no
C45 . C44 . H442 . 108.6 no
H441 . C44 . H442 . 109.9 no
C44 . C45 . O46 . 118(2) yes
C44 . C45 . O47 . 120(2) yes
O46 . C45 . O47 . 122.4(19) yes
C45 . O46 . Yb61 . 144.1(12) yes
C45 . O47 . Yb31 . 118.9(13) yes
N41 . C48 . C49 . 114.8(16) yes
N41 . C48 . H481 . 107.7 no
C49 . C48 . H481 . 107.6 no
N41 . C48 . H482 . 107.9 no
C49 . C48 . H482 . 108.6 no
H481 . C48 . H482 . 110.1 no
C48 . C49 . O50 . 125(2) yes
C48 . C49 . O51 . 112(2) yes
O50 . C49 . O51 . 123(2) yes
C49 . O51 . Yb31 . 127.7(14) yes
N38 . C52 . C53 . 113.0(16) yes
N38 . C52 . H522 . 108.8 no
C53 . C52 . H522 . 108.6 no
N38 . C52 . H521 . 109.0 no
C53 . C52 . H521 . 108.4 no
H522 . C52 . H521 . 109.2 no
C52 . C53 . O54 . 117(2) yes
C52 . C53 . O55 . 121.3(18) yes
O54 . C53 . O55 . 122(2) yes
C53 . O55 . Yb31 . 122.3(13) yes
Yb31 . O56 . H561 . 52.1 no
Yb31 . O56 . H562 . 97.8 no
H561 . O56 . H562 . 148.0 no
N32 . C57 . C58 . 117.6(14) yes
N32 . C57 . H572 . 107.4 no
C58 . C57 . H572 . 107.1 no
N32 . C57 . H571 . 107.1 no
C58 . C57 . H571 . 108.1 no
H572 . C57 . H571 . 109.4 no
C57 . C58 . C59 . 109.6(15) yes
C57 . C58 . H582 . 110.0 no
C59 . C58 . H582 . 110.0 no
C57 . C58 . H581 . 109.1 no
C59 . C58 . H581 . 108.7 no
H582 . C58 . H581 . 109.4 no
C58 . C59 . N128 2_566 115.7(15) yes
C58 . C59 . H592 . 107.2 no
N128 2_566 C59 . H592 . 107.8 no
C58 . C59 . H591 . 108.5 no
N128 2_566 C59 . H591 . 107.9 no
H592 . C59 . H591 . 109.7 no
O46 . Yb61 . N62 . 140.2(5) yes
O46 . Yb61 . N65 . 136.0(4) yes
N62 . Yb61 . N65 . 66.0(4) yes
O46 . Yb61 . N68 . 70.4(4) yes
N62 . Yb61 . N68 . 103.4(5) yes
N65 . Yb61 . N68 . 68.5(4) yes
O46 . Yb61 . N71 . 74.3(4) yes
N62 . Yb61 . N71 . 67.1(5) yes
N65 . Yb61 . N71 . 104.2(4) yes
N68 . Yb61 . N71 . 68.8(5) yes
O46 . Yb61 . O77 . 143.9(6) yes
N62 . Yb61 . O77 . 69.4(8) yes
N65 . Yb61 . O77 . 65.96(10) yes
N68 . Yb61 . O77 . 132.6(4) yes
N71 . Yb61 . O77 . 135.3(8) yes
O46 . Yb61 . O81 . 76.1(4) yes
N62 . Yb61 . O81 . 138.7(5) yes
N65 . Yb61 . O81 . 73.0(4) yes
N68 . Yb61 . O81 . 65.0(5) yes
N71 . Yb61 . O81 . 131.2(5) yes
O46 . Yb61 . O85 . 75.8(4) yes
N62 . Yb61 . O85 . 77.7(4) yes
N65 . Yb61 . O85 . 143.6(4) yes
N68 . Yb61 . O85 . 126.1(4) yes
N71 . Yb61 . O85 . 62.2(4) yes
O46 . Yb61 . O86 . 72.5(4) yes
N62 . Yb61 . O86 . 126.6(4) yes
N65 . Yb61 . O86 . 125.9(3) yes
N68 . Yb61 . O86 . 129.9(4) yes
N71 . Yb61 . O86 . 129.7(4) yes
O77 . Yb61 . O81 . 89.3(8) yes
O77 . Yb61 . O85 . 99.0(5) yes
O81 . Yb61 . O85 . 142.3(4) yes
O77 . Yb61 . O86 . 71.8(6) yes
O81 . Yb61 . O86 . 74.3(4) yes
O85 . Yb61 . O86 . 73.6(4) yes
O46 . Yb61 . N62 . 140.2(5) yes
O46 . Yb61 . N65 . 136.0(4) yes
N62 . Yb61 . N65 . 66.0(4) yes
O46 . Yb61 . N68 . 70.4(4) yes
N62 . Yb61 . N68 . 103.4(5) yes
N65 . Yb61 . N68 . 68.5(4) yes
O46 . Yb61 . N71 . 74.3(4) yes
N62 . Yb61 . N71 . 67.1(5) yes
N65 . Yb61 . N71 . 104.2(4) yes
N68 . Yb61 . N71 . 68.8(5) yes
O46 . Yb61 . O577 . 140.4(9) yes
N62 . Yb61 . O577 . 74.1(11) yes
N65 . Yb61 . O577 . 65.97(10) yes
N68 . Yb61 . O577 . 130.8(6) yes
N71 . Yb61 . O577 . 140.3(12) yes
O46 . Yb61 . O81 . 76.1(4) yes
N62 . Yb61 . O81 . 138.7(5) yes
N65 . Yb61 . O81 . 73.0(4) yes
N68 . Yb61 . O81 . 65.0(5) yes
N71 . Yb61 . O81 . 131.2(5) yes
O46 . Yb61 . O85 . 75.8(4) yes
N62 . Yb61 . O85 . 77.7(4) yes
N65 . Yb61 . O85 . 143.6(4) yes
N68 . Yb61 . O85 . 126.1(4) yes
N71 . Yb61 . O85 . 62.2(4) yes
O46 . Yb61 . O86 . 72.5(4) yes
N62 . Yb61 . O86 . 126.6(4) yes
N65 . Yb61 . O86 . 125.9(3) yes
N68 . Yb61 . O86 . 129.9(4) yes
N71 . Yb61 . O86 . 129.7(4) yes
O577 . Yb61 . O81 . 84.5(11) yes
O577 . Yb61 . O85 . 101.9(7) yes
O81 . Yb61 . O85 . 142.3(4) yes
O577 . Yb61 . O86 . 69.1(7) yes
O81 . Yb61 . O86 . 74.3(4) yes
O85 . Yb61 . O86 . 73.6(4) yes
Yb61 . N62 . C63 . 110.2(10) yes
Yb61 . N62 . C73 . 104.4(10) yes
C63 . N62 . C73 . 109.8(14) yes
Yb61 . N62 . C87 . 111.7(10) yes
C63 . N62 . C87 . 109.3(14) yes
C73 . N62 . C87 . 111.3(14) yes
N62 . C63 . C64 . 112.6(14) yes
N62 . C63 . H631 . 108.3 no
C64 . C63 . H631 . 108.7 no
N62 . C63 . H632 . 108.5 no
C64 . C63 . H632 . 109.3 no
H631 . C63 . H632 . 109.5 no
C63 . C64 . N65 . 114.0(14) yes
C63 . C64 . H641 . 108.0 no
N65 . C64 . H641 . 108.4 no
C63 . C64 . H642 . 108.5 no
N65 . C64 . H642 . 108.2 no
H641 . C64 . H642 . 109.7 no
C64 . N65 . Yb61 . 114.3(9) yes
C64 . N65 . C66 . 109.0(12) yes
Yb61 . N65 . C66 . 107.4(8) yes
C64 . N65 . C74 . 108.3(10) yes
Yb61 . N65 . C74 . 104.78(10) yes
C66 . N65 . C74 . 113.2(11) yes
C64 . N65 . Yb61 . 114.3(9) yes
C64 . N65 . C66 . 109.0(12) yes
Yb61 . N65 . C66 . 107.4(8) yes
C64 . N65 . C574 . 112.5(11) yes
Yb61 . N65 . C574 . 104.79(10) yes
C66 . N65 . C574 . 108.6(13) yes
N65 . C66 . C67 . 113.0(14) yes
N65 . C66 . H661 . 108.4 no
C67 . C66 . H661 . 108.6 no
N65 . C66 . H662 . 108.8 no
C67 . C66 . H662 . 108.5 no
H661 . C66 . H662 . 109.4 no
C66 . C67 . N68 . 111.4(15) yes
C66 . C67 . H671 . 109.5 no
N68 . C67 . H671 . 109.3 no
C66 . C67 . H672 . 108.4 no
N68 . C67 . H672 . 108.6 no
H671 . C67 . H672 . 109.6 no
C67 . N68 . Yb61 . 109.3(11) yes
C67 . N68 . C69 . 110.8(14) yes
Yb61 . N68 . C69 . 107.6(10) yes
C67 . N68 . C78 . 110.3(15) yes
Yb61 . N68 . C78 . 107.9(11) yes
C69 . N68 . C78 . 110.9(15) yes
N68 . C69 . C70 . 114.2(15) yes
N68 . C69 . H691 . 108.4 no
C70 . C69 . H691 . 108.7 no
N68 . C69 . H692 . 108.1 no
C70 . C69 . H692 . 108.1 no
H691 . C69 . H692 . 109.3 no
C69 . C70 . N71 . 115.6(15) yes
C69 . C70 . H702 . 108.1 no
N71 . C70 . H702 . 107.6 no
C69 . C70 . H701 . 107.8 no
N71 . C70 . H701 . 107.9 no
H702 . C70 . H701 . 109.8 no
C70 . N71 . Yb61 . 110.8(10) yes
C70 . N71 . C72 . 107.3(14) yes
Yb61 . N71 . C72 . 112.1(10) yes
C70 . N71 . C82 . 112.5(13) yes
Yb61 . N71 . C82 . 105.2(10) yes
C72 . N71 . C82 . 109.0(13) yes
N71 . C72 . C73 . 114.5(16) yes
N71 . C72 . H722 . 108.8 no
C73 . C72 . H722 . 107.3 no
N71 . C72 . H721 . 108.8 no
C73 . C72 . H721 . 107.8 no
H722 . C72 . H721 . 109.5 no
N62 . C73 . C72 . 114.3(15) yes
N62 . C73 . H732 . 108.3 no
C72 . C73 . H732 . 108.5 no
N62 . C73 . H731 . 107.8 no
C72 . C73 . H731 . 108.2 no
H732 . C73 . H731 . 109.7 no
N65 . C74 . C75 . 111.34(10) yes
N65 . C74 . H742 . 108.5 no
C75 . C74 . H742 . 109.3 no
N65 . C74 . H741 . 109.3 no
C75 . C74 . H741 . 108.7 no
H742 . C74 . H741 . 109.8 no
C74 . C75 . O76 . 111.09(10) yes
C74 . C75 . O77 . 116.98(10) yes
O76 . C75 . O77 . 125.48(10) yes
C75 . O77 . Yb61 . 126.19(10) yes
N65 . C574 . C575 . 111.34(10) yes
N65 . C574 . H5741 . 109.5 no
C575 . C574 . H5741 . 108.5 no
N65 . C574 . H5742 . 108.9 no
C575 . C574 . H5742 . 108.8 no
H5741 . C574 . H5742 . 109.7 no
C574 . C575 . O576 . 111.09(10) yes
C574 . C575 . O577 . 116.97(10) yes
O576 . C575 . O577 . 125.47(10) yes
C575 . O577 . Yb61 . 126.19(10) yes
N68 . C78 . C79 . 115.1(19) yes
N68 . C78 . H781 . 107.4 no
C79 . C78 . H781 . 108.1 no
N68 . C78 . H782 . 107.8 no
C79 . C78 . H782 . 108.9 no
H781 . C78 . H782 . 109.4 no
C78 . C79 . O80 . 115(3) yes
C78 . C79 . O81 . 117(2) yes
O80 . C79 . O81 . 127.5(20) yes
C79 . O81 . Yb61 . 126.6(14) yes
N71 . C82 . C83 . 111.0(14) yes
N71 . C82 . H822 . 108.6 no
C83 . C82 . H822 . 109.5 no
N71 . C82 . H821 . 109.4 no
C83 . C82 . H821 . 109.0 no
H822 . C82 . H821 . 109.2 no
C82 . C83 . O84 . 116.4(17) yes
C82 . C83 . O85 . 115.3(17) yes
O84 . C83 . O85 . 128.2(18) yes
C83 . O84 . Yb1 . 138.2(12) yes
C83 . O85 . Yb61 . 121.1(12) yes
Yb61 . O86 . H861 . 95.9 no
Yb61 . O86 . H862 . 51.9 no
H861 . O86 . H862 . 142.3 no
N62 . C87 . C88 . 114.8(14) yes
N62 . C87 . H872 . 108.1 no
C88 . C87 . H872 . 108.2 no
N62 . C87 . H871 . 108.6 no
C88 . C87 . H871 . 108.1 no
H872 . C87 . H871 . 109.0 no
C87 . C88 . C89 . 112.1(16) yes
C87 . C88 . H882 . 109.0 no
C89 . C88 . H882 . 108.8 no
C87 . C88 . H881 . 109.0 no
C89 . C88 . H881 . 108.6 no
H882 . C88 . H881 . 109.2 no
C88 . C89 . N98 . 115.8(16) yes
C88 . C89 . H891 . 108.3 no
N98 . C89 . H891 . 108.8 no
C88 . C89 . H892 . 106.9 no
N98 . C89 . H892 . 107.4 no
H891 . C89 . H892 . 109.6 no
N92 . Yb91 . N95 . 67.2(5) yes
N92 . Yb91 . N98 . 103.2(5) yes
N95 . Yb91 . N98 . 65.8(5) yes
N92 . Yb91 . N101 . 66.5(5) yes
N95 . Yb91 . N101 . 102.0(5) yes
N98 . Yb91 . N101 . 68.4(5) yes
N92 . Yb91 . O107 . 129.4(5) yes
N95 . Yb91 . O107 . 65.3(5) yes
N98 . Yb91 . O107 . 72.2(5) yes
N101 . Yb91 . O107 . 140.3(5) yes
N92 . Yb91 . O111 . 123.8(5) yes
N95 . Yb91 . O111 . 149.7(5) yes
N98 . Yb91 . O111 . 83.9(5) yes
N101 . Yb91 . O111 . 65.1(5) yes
O107 . Yb91 . O111 . 106.2(5) yes
N92 . Yb91 . O115 . 65.2(5) yes
N95 . Yb91 . O115 . 70.1(4) yes
N98 . Yb91 . O115 . 135.2(4) yes
N101 . Yb91 . O115 . 130.0(5) yes
O107 . Yb91 . O115 . 83.0(5) yes
N92 . Yb91 . O116 . 134.8(4) yes
N95 . Yb91 . O116 . 123.2(4) yes
N98 . Yb91 . O116 . 121.4(4) yes
N101 . Yb91 . O116 . 134.3(4) yes
O107 . Yb91 . O116 . 65.5(4) yes
O111 . Yb91 . O115 . 139.7(4) yes
O111 . Yb91 . O116 . 71.6(4) yes
O115 . Yb91 . O116 . 77.4(4) yes
Yb91 . N92 . C93 . 109.9(10) yes
Yb91 . N92 . C103 . 110.2(10) yes
C93 . N92 . C103 . 110.4(15) yes
Yb91 . N92 . C112 . 105.5(11) yes
C93 . N92 . C112 . 109.3(15) yes
C103 . N92 . C112 . 111.5(14) yes
N92 . C93 . C94 . 112.6(15) yes
N92 . C93 . H932 . 108.8 no
C94 . C93 . H932 . 109.0 no
N92 . C93 . H931 . 108.4 no
C94 . C93 . H931 . 108.1 no
H932 . C93 . H931 . 109.9 no
C93 . C94 . N95 . 112.9(16) yes
C93 . C94 . H942 . 109.8 no
N95 . C94 . H942 . 109.0 no
C93 . C94 . H941 . 107.9 no
N95 . C94 . H941 . 108.2 no
H942 . C94 . H941 . 109.0 no
C94 . N95 . Yb91 . 109.0(11) yes
C94 . N95 . C96 . 108.6(14) yes
Yb91 . N95 . C96 . 112.1(10) yes
C94 . N95 . C104 . 111.0(15) yes
Yb91 . N95 . C104 . 105.6(10) yes
C96 . N95 . C104 . 110.5(14) yes
N95 . C96 . C97 . 112.2(15) yes
N95 . C96 . H962 . 108.3 no
C97 . C96 . H962 . 108.8 no
N95 . C96 . H961 . 108.8 no
C97 . C96 . H961 . 109.1 no
H962 . C96 . H961 . 109.5 no
C96 . C97 . N98 . 113.4(16) yes
C96 . C97 . H972 . 108.9 no
N98 . C97 . H972 . 108.6 no
C96 . C97 . H971 . 108.0 no
N98 . C97 . H971 . 108.3 no
H972 . C97 . H971 . 109.6 no
C89 . N98 . C97 . 111.0(14) yes
C89 . N98 . Yb91 . 108.4(11) yes
C97 . N98 . Yb91 . 112.6(11) yes
C89 . N98 . C99 . 108.1(14) yes
C97 . N98 . C99 . 108.8(15) yes
Yb91 . N98 . C99 . 107.8(11) yes
N98 . C99 . C100 . 113.9(17) yes
N98 . C99 . H991 . 108.8 no
C100 . C99 . H991 . 108.6 no
N98 . C99 . H992 . 108.0 no
C100 . C99 . H992 . 108.4 no
H991 . C99 . H992 . 109.2 no
C99 . C100 . N101 . 112.1(16) yes
C99 . C100 . H1001 . 109.9 no
N101 . C100 . H1001 . 109.4 no
C99 . C100 . H1002 . 108.0 no
N101 . C100 . H1002 . 108.0 no
H1001 . C100 . H1002 . 109.4 no
C100 . N101 . Yb91 . 110.7(12) yes
C100 . N101 . C102 . 111.9(15) yes
Yb91 . N101 . C102 . 113.7(11) yes
C100 . N101 . C108 . 106.6(14) yes
Yb91 . N101 . C108 . 103.5(10) yes
C102 . N101 . C108 . 109.9(14) yes
N101 . C102 . C103 . 114.3(16) yes
N101 . C102 . H1021 . 108.1 no
C103 . C102 . H1021 . 107.9 no
N101 . C102 . H1022 . 108.5 no
C103 . C102 . H1022 . 108.6 no
H1021 . C102 . H1022 . 109.4 no
C102 . C103 . N92 . 109.3(16) yes
C102 . C103 . H1031 . 109.0 no
N92 . C103 . H1031 . 110.4 no
C102 . C103 . H1032 . 109.7 no
N92 . C103 . H1032 . 109.4 no
H1031 . C103 . H1032 . 109.1 no
N95 . C104 . C105 . 108.0(17) yes
N95 . C104 . H1041 . 109.7 no
C105 . C104 . H1041 . 110.1 no
N95 . C104 . H1042 . 109.4 no
C105 . C104 . H1042 . 110.2 no
H1041 . C104 . H1042 . 109.4 no
C104 . C105 . O106 . 110(3) yes
C104 . C105 . O107 . 124(2) yes
O106 . C105 . O107 . 126(2) yes
C105 . O107 . Yb91 . 123.5(15) yes
N101 . C108 . C109 . 110.7(17) yes
N101 . C108 . H1082 . 109.4 no
C109 . C108 . H1082 . 108.6 no
N101 . C108 . H1081 . 109.9 no
C109 . C108 . H1081 . 108.5 no
H1082 . C108 . H1081 . 109.8 no
C108 . C109 . O110 . 116(2) yes
C108 . C109 . O111 . 118(2) yes
O110 . C109 . O111 . 126(2) yes
C109 . O111 . Yb91 . 118.9(14) yes
N92 . C112 . C113 . 116.7(18) yes
N92 . C112 . H1122 . 107.4 no
C113 . C112 . H1122 . 106.6 no
N92 . C112 . H1121 . 108.3 no
C113 . C112 . H1121 . 107.7 no
H1122 . C112 . H1121 . 110.0 no
C112 . C113 . O114 . 120(2) yes
C112 . C113 . O115 . 119(2) yes
O114 . C113 . O115 . 121(2) yes
C113 . O114 . Yb121 . 136.1(13) yes
C113 . O115 . Yb91 . 124.6(13) yes
Yb91 . O116 . H1161 . 97.5 no
Yb91 . O116 . H1162 . 52.4 no
H1161 . O116 . H1162 . 81.2 no
O114 . Yb121 . N122 . 69.7(5) yes
O114 . Yb121 . N125 . 133.6(5) yes
N122 . Yb121 . N125 . 68.8(5) yes
O114 . Yb121 . N128 . 142.9(5) yes
N122 . Yb121 . N128 . 104.2(5) yes
N125 . Yb121 . N128 . 68.5(5) yes
O114 . Yb121 . N131 . 77.3(5) yes
N122 . Yb121 . N131 . 67.5(5) yes
N125 . Yb121 . N131 . 104.9(6) yes
N128 . Yb121 . N131 . 67.2(5) yes
O114 . Yb121 . O137 . 139.1(4) yes
N122 . Yb121 . O137 . 128.8(5) yes
N125 . Yb121 . O137 . 63.1(5) yes
N128 . Yb121 . O137 . 74.1(5) yes
N131 . Yb121 . O137 . 141.0(5) yes
O114 . Yb121 . C139 . 63.3(4) yes
N122 . Yb121 . C139 . 104.2(6) yes
N125 . Yb121 . C139 . 148.3(5) yes
N128 . Yb121 . C139 . 84.4(5) yes
N131 . Yb121 . C139 . 47.1(5) yes
O114 . Yb121 . O141 . 72.9(4) yes
N122 . Yb121 . O141 . 122.6(5) yes
N125 . Yb121 . O141 . 150.2(5) yes
N128 . Yb121 . O141 . 81.7(5) yes
N131 . Yb121 . O141 . 62.8(5) yes
O114 . Yb121 . O145 . 73.3(4) yes
N122 . Yb121 . O145 . 66.1(5) yes
N125 . Yb121 . O145 . 71.5(5) yes
N128 . Yb121 . O145 . 139.5(5) yes
N131 . Yb121 . O145 . 131.2(5) yes
O114 . Yb121 . O146 . 76.6(4) yes
N122 . Yb121 . O146 . 134.7(5) yes
N125 . Yb121 . O146 . 121.6(5) yes
N128 . Yb121 . O146 . 120.9(5) yes
N131 . Yb121 . O146 . 132.8(5) yes
O137 . Yb121 . C139 . 125.9(6) yes
O137 . Yb121 . O141 . 108.0(5) yes
C139 . Yb121 . O141 . 18.4(5) yes
O137 . Yb121 . O145 . 82.5(5) yes
C139 . Yb121 . O145 . 135.7(4) yes
O141 . Yb121 . O145 . 137.7(4) yes
O137 . Yb121 . O146 . 65.7(4) yes
C139 . Yb121 . O146 . 85.9(5) yes
O141 . Yb121 . O146 . 72.2(4) yes
O145 . Yb121 . O146 . 75.9(4) yes
Yb121 . N122 . C123 . 110.1(11) yes
Yb121 . N122 . C133 . 108.8(11) yes
C123 . N122 . C133 . 110.3(14) yes
Yb121 . N122 . C142 . 108.3(10) yes
C123 . N122 . C142 . 110.9(14) yes
C133 . N122 . C142 . 108.3(15) yes
N122 . C123 . C124 . 111.8(16) yes
N122 . C123 . H1232 . 109.2 no
C124 . C123 . H1232 . 109.5 no
N122 . C123 . H1231 . 109.1 no
C124 . C123 . H1231 . 108.1 no
H1232 . C123 . H1231 . 109.1 no
C123 . C124 . N125 . 117.6(18) yes
C123 . C124 . H1242 . 106.9 no
N125 . C124 . H1242 . 106.9 no
C123 . C124 . H1241 . 107.9 no
N125 . C124 . H1241 . 107.5 no
H1242 . C124 . H1241 . 109.9 no
C124 . N125 . Yb121 . 108.9(12) yes
C124 . N125 . C126 . 106.3(16) yes
Yb121 . N125 . C126 . 112.3(11) yes
C124 . N125 . C134 . 112.9(17) yes
Yb121 . N125 . C134 . 106.1(11) yes
C126 . N125 . C134 . 110.5(16) yes
N125 . C126 . C127 . 114.3(16) yes
N125 . C126 . H1261 . 108.3 no
C127 . C126 . H1261 . 108.6 no
N125 . C126 . H1262 . 108.2 no
C127 . C126 . H1262 . 107.9 no
H1261 . C126 . H1262 . 109.4 no
C126 . C127 . N128 . 113.8(16) yes
C126 . C127 . H1271 . 108.3 no
N128 . C127 . H1271 . 108.8 no
C126 . C127 . H1272 . 108.0 no
N128 . C127 . H1272 . 108.4 no
H1271 . C127 . H1272 . 109.4 no
C127 . N128 . C59 2_566 110.5(15) yes
C127 . N128 . Yb121 . 108.4(10) yes
C59 2_566 N128 . Yb121 . 106.3(10) yes
C127 . N128 . C129 . 108.0(15) yes
C59 2_566 N128 . C129 . 113.5(16) yes
Yb121 . N128 . C129 . 110.2(12) yes
N128 . C129 . C130 . 111.1(17) yes
N128 . C129 . H1291 . 109.1 no
C130 . C129 . H1291 . 109.4 no
N128 . C129 . H1292 . 108.9 no
C130 . C129 . H1292 . 108.7 no
H1291 . C129 . H1292 . 109.7 no
C129 . C130 . N131 . 113.2(17) yes
C129 . C130 . H1301 . 109.0 no
N131 . C130 . H1301 . 108.9 no
C129 . C130 . H1302 . 108.0 no
N131 . C130 . H1302 . 108.2 no
H1301 . C130 . H1302 . 109.5 no
C130 . N131 . Yb121 . 109.6(12) yes
C130 . N131 . C132 . 110.3(16) yes
Yb121 . N131 . C132 . 113.9(12) yes
C130 . N131 . C138 . 107.4(16) yes
Yb121 . N131 . C138 . 106.1(11) yes
C132 . N131 . C138 . 109.2(17) yes
N131 . C132 . C133 . 113.2(17) yes
N131 . C132 . H1321 . 108.8 no
C133 . C132 . H1321 . 108.8 no
N131 . C132 . H1322 . 108.2 no
C133 . C132 . H1322 . 108.5 no
H1321 . C132 . H1322 . 109.4 no
C132 . C133 . N122 . 113.5(17) yes
C132 . C133 . H1331 . 108.2 no
N122 . C133 . H1331 . 108.7 no
C132 . C133 . H1332 . 108.2 no
N122 . C133 . H1332 . 108.5 no
H1331 . C133 . H1332 . 109.6 no
N125 . C134 . C135 . 114.0(18) yes
N125 . C134 . H1341 . 108.3 no
C135 . C134 . H1341 . 109.0 no
N125 . C134 . H1342 . 107.7 no
C135 . C134 . H1342 . 107.7 no
H1341 . C134 . H1342 . 110.1 no
C134 . C135 . O136 . 121(2) yes
C134 . C135 . O137 . 117(2) yes
O136 . C135 . O137 . 122(2) yes
C135 . O137 . Yb121 . 124.8(15) yes
N131 . C138 . C139 . 107.2(18) yes
N131 . C138 . H1381 . 109.6 no
C139 . C138 . H1381 . 110.2 no
N131 . C138 . H1382 . 110.0 no
C139 . C138 . H1382 . 110.0 no
H1381 . C138 . H1382 . 109.8 no
C138 . C139 . Yb121 . 82.5(13) yes
C138 . C139 . O140 . 114(3) yes
Yb121 . C139 . O140 . 159.5(17) yes
C138 . C139 . O141 . 120(2) yes
Yb121 . C139 . O141 . 38.4(11) yes
O140 . C139 . O141 . 125(2) yes
C139 . O141 . Yb121 . 123.2(15) yes
N122 . C142 . C143 . 111.6(17) yes
N122 . C142 . H1422 . 116.1 no
C143 . C142 . H1422 . 122.5 no
N122 . C142 . H1423 . 104.5 no
C143 . C142 . H1423 . 87.1 no
H1422 . C142 . H1423 . 109.3 no
C142 . C143 . O144 . 113(2) yes
C142 . C143 . O145 . 124(2) yes
O144 . C143 . O145 . 123(2) yes
C143 . O144 . Yb151 . 144.2(14) yes
C143 . O145 . Yb121 . 120.0(15) yes
Yb121 . O146 . H1461 . 53.3 no
Yb121 . O146 . H1462 . 56.6 no
H1461 . O146 . H1462 . 90.7 no
O144 . Yb151 . N152 . 143.9(5) yes
O144 . Yb151 . N155 . 132.4(4) yes
N152 . Yb151 . N155 . 67.8(5) yes
O144 . Yb151 . N158 . 70.9(5) yes
N152 . Yb151 . N158 . 103.3(5) yes
N155 . Yb151 . N158 . 66.1(4) yes
O144 . Yb151 . N161 . 78.1(5) yes
N152 . Yb151 . N161 . 67.2(5) yes
N155 . Yb151 . N161 . 102.9(4) yes
N158 . Yb151 . N161 . 67.9(5) yes
O144 . Yb151 . O171 . 73.3(4) yes
N152 . Yb151 . O171 . 138.4(5) yes
N155 . Yb151 . O171 . 71.3(4) yes
N158 . Yb151 . O171 . 65.5(5) yes
N161 . Yb151 . O171 . 131.1(5) yes
O144 . Yb151 . O175 . 76.4(4) yes
N152 . Yb151 . O175 . 79.2(4) yes
N155 . Yb151 . O175 . 147.0(4) yes
N158 . Yb151 . O175 . 125.1(6) yes
N161 . Yb151 . O175 . 62.9(5) yes
O144 . Yb151 . O176 . 73.3(4) yes
N152 . Yb151 . O176 . 123.0(5) yes
N155 . Yb151 . O176 . 126.0(4) yes
N158 . Yb151 . O176 . 133.5(5) yes
N161 . Yb151 . O176 . 130.8(5) yes
O144 . Yb151 . O167 . 140.6(9) yes
N152 . Yb151 . O167 . 70.9(11) yes
N155 . Yb151 . O167 . 66.27(9) yes
N158 . Yb151 . O167 . 130.2(6) yes
N161 . Yb151 . O167 . 137.5(11) yes
O171 . Yb151 . O175 . 141.2(4) yes
O171 . Yb151 . O176 . 76.6(5) yes
O175 . Yb151 . O176 . 71.9(4) yes
O171 . Yb151 . O167 . 86.1(11) yes
O175 . Yb151 . O167 . 103.0(7) yes
O176 . Yb151 . O167 . 69.4(7) yes
O144 . Yb151 . N152 . 143.9(5) yes
O144 . Yb151 . N155 . 132.4(4) yes
N152 . Yb151 . N155 . 67.8(5) yes
O144 . Yb151 . N158 . 70.9(5) yes
N152 . Yb151 . N158 . 103.3(5) yes
N155 . Yb151 . N158 . 66.1(4) yes
O144 . Yb151 . N161 . 78.1(5) yes
N152 . Yb151 . N161 . 67.2(5) yes
N155 . Yb151 . N161 . 102.9(4) yes
N158 . Yb151 . N161 . 67.9(5) yes
O144 . Yb151 . O171 . 73.3(4) yes
N152 . Yb151 . O171 . 138.4(5) yes
N155 . Yb151 . O171 . 71.3(4) yes
N158 . Yb151 . O171 . 65.5(5) yes
N161 . Yb151 . O171 . 131.1(5) yes
O144 . Yb151 . O175 . 76.4(4) yes
N152 . Yb151 . O175 . 79.2(4) yes
N155 . Yb151 . O175 . 147.0(4) yes
N158 . Yb151 . O175 . 125.1(6) yes
N161 . Yb151 . O175 . 62.9(5) yes
O144 . Yb151 . O176 . 73.3(4) yes
N152 . Yb151 . O176 . 123.0(5) yes
N155 . Yb151 . O176 . 126.0(4) yes
N158 . Yb151 . O176 . 133.5(5) yes
N161 . Yb151 . O176 . 130.8(5) yes
O144 . Yb151 . O667 . 135.6(15) yes
N152 . Yb151 . O667 . 77.0(18) yes
N155 . Yb151 . O667 . 66.27(10) yes
N158 . Yb151 . O667 . 127.8(9) yes
N161 . Yb151 . O667 . 143.8(18) yes
O171 . Yb151 . O175 . 141.2(4) yes
O171 . Yb151 . O176 . 76.6(5) yes
O175 . Yb151 . O176 . 71.9(4) yes
O171 . Yb151 . O667 . 80.1(18) yes
O175 . Yb151 . O667 . 106.5(11) yes
O176 . Yb151 . O667 . 66.3(9) yes
Yb151 . N152 . C153 . 110.9(12) yes
Yb151 . N152 . C163 . 106.7(12) yes
C153 . N152 . C163 . 104.5(16) yes
Yb151 . N152 . C177 . 110.9(11) yes
C153 . N152 . C177 . 108.2(15) yes
C163 . N152 . C177 . 115.4(15) yes
N152 . C153 . C154 . 114.1(16) yes
N152 . C153 . H1531 . 122.8 no
C154 . C153 . H1531 . 123.1 no
C153 . C154 . N155 . 114.5(17) yes
C153 . C154 . H1541 . 108.0 no
N155 . C154 . H1541 . 107.6 no
C153 . C154 . H1542 . 109.0 no
N155 . C154 . H1542 . 108.5 no
H1541 . C154 . H1542 . 109.1 no
C154 . N155 . Yb151 . 112.5(10) yes
C154 . N155 . C156 . 108.1(13) yes
Yb151 . N155 . C156 . 110.9(9) yes
C154 . N155 . C164 . 107.6(13) yes
Yb151 . N155 . C164 . 104.93(10) yes
C156 . N155 . C164 . 112.8(15) yes
C154 . N155 . Yb151 . 112.5(10) yes
C154 . N155 . C156 . 108.1(13) yes
Yb151 . N155 . C156 . 110.9(9) yes
C154 . N155 . C664 . 113.4(16) yes
Yb151 . N155 . C664 . 104.92(10) yes
C156 . N155 . C664 . 107.0(18) yes
N155 . C156 . C157 . 112.7(16) yes
N155 . C156 . H1561 . 108.2 no
C157 . C156 . H1561 . 108.6 no
N155 . C156 . H1562 . 108.5 no
C157 . C156 . H1562 . 109.0 no
H1561 . C156 . H1562 . 109.7 no
C156 . C157 . N158 . 109.4(18) yes
C156 . C157 . H1571 . 109.9 no
N158 . C157 . H1571 . 109.9 no
C156 . C157 . H1572 . 109.3 no
N158 . C157 . H1572 . 109.1 no
H1571 . C157 . H1572 . 109.2 no
C157 . N158 . Yb151 . 114.2(12) yes
C157 . N158 . C159 . 107.7(17) yes
Yb151 . N158 . C159 . 109.8(12) yes
C157 . N158 . C168 . 108.5(17) yes
Yb151 . N158 . C168 . 109.0(13) yes
C159 . N158 . C168 . 107.3(17) yes
N158 . C159 . C160 . 113.4(19) yes
N158 . C159 . H1591 . 108.9 no
C160 . C159 . H1591 . 108.9 no
N158 . C159 . H1592 . 108.1 no
C160 . C159 . H1592 . 108.1 no
H1591 . C159 . H1592 . 109.4 no
C159 . C160 . N161 . 113.5(18) yes
C159 . C160 . H1602 . 108.6 no
N161 . C160 . H1602 . 108.3 no
C159 . C160 . H1601 . 108.7 no
N161 . C160 . H1601 . 108.3 no
H1602 . C160 . H1601 . 109.3 no
C160 . N161 . Yb151 . 112.1(12) yes
C160 . N161 . C162 . 110.1(15) yes
Yb151 . N161 . C162 . 110.8(12) yes
C160 . N161 . C172 . 109.9(16) yes
Yb151 . N161 . C172 . 104.4(11) yes
C162 . N161 . C172 . 109.3(16) yes
N161 . C162 . C163 . 111.3(18) yes
N161 . C162 . H1622 . 108.7 no
C163 . C162 . H1622 . 109.0 no
N161 . C162 . H1621 . 108.8 no
C163 . C162 . H1621 . 108.9 no
H1622 . C162 . H1621 . 110.1 no
N152 . C163 . C162 . 111.2(19) yes
N152 . C163 . H1632 . 109.1 no
C162 . C163 . H1632 . 109.3 no
N152 . C163 . H1631 . 109.4 no
C162 . C163 . H1631 . 109.0 no
H1632 . C163 . H1631 . 108.8 no
N158 . C168 . C169 . 116(2) yes
N158 . C168 . H1682 . 107.7 no
C169 . C168 . H1682 . 108.1 no
N158 . C168 . H1681 . 107.6 no
C169 . C168 . H1681 . 107.8 no
H1682 . C168 . H1681 . 109.8 no
C168 . C169 . O170 . 118(2) yes
C168 . C169 . O171 . 117(2) yes
O170 . C169 . O171 . 125(2) yes
C169 . O171 . Yb151 . 123.2(16) yes
N161 . C172 . C173 . 112.0(18) yes
N161 . C172 . H1721 . 108.2 no
C173 . C172 . H1721 . 108.7 no
N161 . C172 . H1722 . 109.3 no
C173 . C172 . H1722 . 109.0 no
H1721 . C172 . H1722 . 109.8 no
C172 . C173 . O174 . 119(2) yes
C172 . C173 . O175 . 117(2) yes
O174 . C173 . O175 . 124(2) yes
C173 . O175 . Yb151 . 120.1(13) yes
Yb151 . O176 . H1761 . 100.4 no
Yb151 . O176 . H1762 . 53.5 no
H1761 . O176 . H1762 . 91.4 no
N152 . C177 . C178 . 115.1(16) yes
N152 . C177 . H1771 . 107.9 no
C178 . C177 . H1771 . 107.7 no
N152 . C177 . H1772 . 108.0 no
C178 . C177 . H1772 . 108.1 no
H1771 . C177 . H1772 . 109.9 no
C177 . C178 . C179 . 113.8(16) yes
C177 . C178 . H1781 . 108.2 no
C179 . C178 . H1781 . 107.6 no
C177 . C178 . H1782 . 108.5 no
C179 . C178 . H1782 . 108.9 no
H1781 . C178 . H1782 . 109.8 no
C178 . C179 . N2 . 114.3(15) yes
C178 . C179 . H1791 . 108.8 no
N2 . C179 . H1791 . 108.4 no
C178 . C179 . H1792 . 107.8 no
N2 . C179 . H1792 . 108.0 no
H1791 . C179 . H1792 . 109.5 no
N155 . C664 . C665 . 111.31(10) yes
N155 . C664 . H6641 . 109.1 no
C665 . C664 . H6641 . 108.9 no
N155 . C664 . H6642 . 108.6 no
C665 . C664 . H6642 . 109.3 no
H6641 . C664 . H6642 . 109.5 no
N155 . C164 . C165 . 111.31(10) yes
N155 . C164 . H1641 . 109.1 no
C165 . C164 . H1641 . 109.0 no
N155 . C164 . H1642 . 109.0 no
C165 . C164 . H1642 . 108.9 no
H1641 . C164 . H1642 . 109.5 no
C664 . C665 . O666 . 126.20(10) yes
C664 . C665 . O667 . 128.22(10) yes
O666 . C665 . O667 . 105.48(10) yes
C164 . C165 . O166 . 126.21(9) yes
C164 . C165 . O167 . 128.22(9) yes
O166 . C165 . O167 . 105.51(9) yes
C165 . O167 . Yb151 . 115.02(10) yes
C665 . O667 . Yb151 . 115.02(10) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C4 . H41 . O110 . 166 0.97 2.46 3.41(3) yes
C10 . H102 . C23 . 124 0.97 2.47 3.12(3) yes
C13 . H131 . C19 . 122 0.97 2.55 3.17(3) yes
C36 . H362 . O20 4_546 166 0.97 2.53 3.47(3) yes
C39 . H392 . O20 4_546 157 0.97 2.54 3.45(3) yes
C40 . H402 . C53 . 124 0.97 2.48 3.13(3) yes
C43 . H432 . C49 . 124 0.96 2.45 3.09(3) yes
C59 . H592 . O141 2_566 130 0.97 2.50 3.21(3) yes
C63 . H631 . C75 . 122 0.97 2.43 3.05(3) yes
C66 . H661 . C79 . 126 0.97 2.47 3.14(3) yes
C74 . H5741 . O136 2_566 151 1.09 2.49 3.49(3) yes
C574 . H5741 . O136 2_566 150 0.97 2.49 3.36(3) yes
C87 . H872 . O85 . 127 0.96 2.53 3.20(3) yes
C89 . H891 . O16 . 154 0.97 2.53 3.43(3) yes
C94 . H942 . C113 . 123 0.97 2.47 3.11(3) yes
C97 . H972 . C105 . 121 0.97 2.46 3.07(3) yes
C100 . H1001 . O16 . 167 0.97 2.52 3.48(3) yes
C124 . H1242 . C143 . 122 0.97 2.55 3.18(3) yes
C127 . H1271 . C135 . 120 0.97 2.55 3.15(3) yes
C142 . H1423 . O114 . 131 0.96 2.23 2.94(3) yes
C156 . H1562 . C169 . 123 0.96 2.56 3.19(3) yes
C179 . H1791 . O21 . 122 0.97 2.59 3.21(3) yes
O176 . H1761 . C143 . 148 0.95 2.36 3.20(3) yes
O176 . H1761 . O145 . 179 0.95 1.80 2.75(3) yes
O176 . H1762 . O175 . 179 0.95 1.91 2.86(3) yes
O116 . H1161 . C173 . 148 0.95 2.41 3.26(3) yes
O116 . H1161 . O175 . 179 0.95 1.83 2.78(3) yes
O116 . H1162 . O111 . 179 0.95 1.90 2.85(3) yes
O146 . H1461 . O141 . 180 0.95 1.94 2.89(3) yes
O146 . H1462 . O137 . 179 0.95 1.71 2.66(3) yes
O56 . H561 . O51 . 180 0.95 1.84 2.79(3) yes
O56 . H562 . C23 . 148 0.95 2.38 3.22(3) yes
O56 . H562 . O25 . 180 0.95 1.86 2.81(3) yes
O86 . H861 . C45 . 149 0.95 2.42 3.27(3) yes
O86 . H861 . O47 . 180 0.95 1.91 2.86(3) yes
O86 . H862 . O77 . 180 0.95 1.90 2.85(3) yes
O86 . H862 . O577 . 174 0.95 1.81 2.76(3) yes
O26 . H261 . O17 . 179 0.95 1.89 2.84(3) yes
O26 . H262 . O21 . 179 0.95 1.80 2.75(3) yes




# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
1 1 2 x .
5 0 7 x .
-5 3 1 x .
7 0 1 x .
# looking for PLATON_SQD.SQF 

# SQUEEZE RESULTS (Version = 291119) 
# Note: Data are Listed for all Voids in the P1 Unit Cell 
# i.e. Centre of Gravity, Solvent Accessible Volume, 
# Recovered number of Electrons in the Void and 
# Details about the Squeezed Material 
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.001 -0.001 0.006 7820 1923 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
####################################################################### 
# 
# 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-pDO3A
_database_code_depnum_ccdc_archive 'CCDC 2201934'
loop_
_audit_author_name
_audit_author_address
'Kirsten Christensen'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2022-08-17 deposited with the CCDC.	2022-12-27 downloaded from the CCDC.
;
#==============================================================================
_audit_creation_date             2022-05-31
_audit_creation_method           'CRYSTALS_ver_*****_build_8199 '

_oxford_structure_analysis_title 7630-FaceIndex
_chemical_name_systematic        .
_chemical_melting_point          'not measured'


_cell_length_a                   10.8216(2)
_cell_length_b                   18.3994(3)
_cell_length_c                   11.1809(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.757(2)
_cell_angle_gamma                90
_cell_volume                     2131.71(7)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n '
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,-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 0.0181 0.0091 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'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 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'
Yb -7.2108 4.4329 28.6641 1.9889 15.4345 0.2571 15.3087 10.6647 2.9896 100.4170
7.5667 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
K 0.3868 1.0657 8.2186 12.7949 7.4398 0.7748 1.0519 213.1870 0.8659 41.6841
1.4228 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0727 0.0534 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'


_cell_formula_units_Z            4

# Given Formula = C17 H25 F1 K1 N4 O6 Yb1 
# Dc =      1.91 Fooo =   1204.00 Mu =    103.13 M =    612.54
# Found Formula = C17 H31 N4 O9 Yb1 
# Dc =      1.90 FOOO =   1212.00 Mu =     86.27 M =    608.49

_chemical_formula_sum            'C17 H31 N4 O9 Yb'
_chemical_formula_moiety         'C17 H27 N4 O7 Yb, 2(H2 O)'
_chemical_compound_source        .
_chemical_formula_weight         608.49


_cell_measurement_reflns_used    9955
_cell_measurement_theta_min      4.75
_cell_measurement_theta_max      76.37
_cell_measurement_temperature    150

_exptl_crystal_description       block
_exptl_crystal_colour            clear_pale_colourless
_exptl_crystal_size_min          0.05
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_max          0.50

_exptl_crystal_density_diffrn    1.896
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1212
_exptl_absorpt_coefficient_mu    8.627

# Sheldrick geometric approximatio 0.18 0.65 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_exptl_absorpt_correction_T_min  0.06
_exptl_absorpt_correction_T_max  0.65
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  'focussing mirrors'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_cell_refinement       
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_data_reduction        
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_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            12304
_diffrn_reflns_av_unetI/netI     0.030
_reflns_number_total             4418
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_av_sigmaI/netI    0.0305
# Number of reflections with Friedels Law is 4418 
# Theoretical number of reflections is about 8938 

_diffrn_reflns_theta_min         4.779
_diffrn_reflns_theta_max         76.317
_diffrn_measured_fraction_theta_max 0.989

_diffrn_reflns_theta_full        74.790
_diffrn_measured_fraction_theta_full 0.995


_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_reflns_limit_h_min              -13
_reflns_limit_h_max              12
_reflns_limit_k_min              0
_reflns_limit_k_max              23
_reflns_limit_l_min              0
_reflns_limit_l_max              13

_oxford_diffrn_Wilson_B_factor   1.18
_oxford_diffrn_Wilson_scale      0.09

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

_refine_diff_density_min         -0.96
_refine_diff_density_max         1.13


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

# Explicitly named reflections are ALWAYS excluded from R&wR 

# The values actually used during refinement 
# These are labelled "all" for compatibility with PLATON 
_oxford_refine_reflns_threshold_expression I>-10.0\s(I)
_refine_ls_number_restraints     0
_refine_ls_number_parameters     288
_refine_ls_number_reflns         4417
_refine_ls_R_factor_ref          0.0258
_refine_ls_wR_factor_ref         0.0653
_refine_ls_goodness_of_fit_ref   1.0237
_refine_ls_shift/su_max          0.0017758
_refine_ls_shift/su_mean         0.0000323


# Computed with I/sigma = -10 
_reflns_number_all               4417
_refine_ls_R_factor_all          0.0258
_refine_ls_wR_factor_all         0.0653

# Computed with I/sigma = +2 a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                4316
_refine_ls_R_factor_gt           0.0251
_refine_ls_wR_factor_gt          0.0648


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.04P)² + 4.42P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

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

# Replace last . with number of unfound hydrogen atoms attached 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
_atom_site_attached_hydrogens
Yb1 Yb 0.611995(12) 0.320566(7) 0.728498(12) 0.0103 1.0000 Uani . . . . . .
N2 N 0.7596(2) 0.43036(13) 0.7873(2) 0.0138 1.0000 Uani . . . . . .
C3 C 0.8936(3) 0.40941(17) 0.7900(3) 0.0184 1.0000 Uani . . . . . .
C4 C 0.8975(3) 0.35814(16) 0.6847(3) 0.0171 1.0000 Uani . . . . . .
N5 N 0.8228(2) 0.29069(13) 0.6887(2) 0.0137 1.0000 Uani . . . . . .
C6 C 0.9001(3) 0.24229(17) 0.7898(3) 0.0167 1.0000 Uani . . . . . .
C7 C 0.8190(3) 0.18189(15) 0.8198(3) 0.0153 1.0000 Uani . . . . . .
N8 N 0.7104(2) 0.21259(13) 0.8610(2) 0.0132 1.0000 Uani . . . . . .
C9 C 0.7598(3) 0.23309(16) 0.9945(3) 0.0161 1.0000 Uani . . . . . .
C10 C 0.6723(3) 0.28459(16) 1.0362(3) 0.0156 1.0000 Uani . . . . . .
N11 N 0.6509(2) 0.35320(13) 0.9611(2) 0.0137 1.0000 Uani . . . . . .
C12 C 0.7657(3) 0.40091(17) 1.0046(3) 0.0177 1.0000 Uani . . . . . .
C13 C 0.7621(3) 0.46123(16) 0.9114(3) 0.0180 1.0000 Uani . . . . . .
C14 C 0.7092(3) 0.48492(16) 0.6890(3) 0.0186 1.0000 Uani . . . . . .
C15 C 0.6491(3) 0.45203(17) 0.5601(3) 0.0197 1.0000 Uani . . . . . .
O16 O 0.6404(3) 0.49226(15) 0.4694(2) 0.0395 1.0000 Uani . . . . . .
O17 O 0.6103(2) 0.38669(12) 0.55514(19) 0.0172 1.0000 Uani . . . . . .
C18 C 0.7928(3) 0.25276(17) 0.5672(3) 0.0172 1.0000 Uani . . . . . .
C19 C 0.6690(3) 0.20801(17) 0.5387(3) 0.0164 1.0000 Uani . . . . . .
O20 O 0.6552(2) 0.15573(14) 0.4673(2) 0.0267 1.0000 Uani . . . . . .
O21 O 0.58348(19) 0.22958(11) 0.59004(19) 0.0154 1.0000 Uani . . . . . .
C22 C 0.6048(3) 0.15860(16) 0.8427(3) 0.0166 1.0000 Uani . . . . . .
C23 C 0.4714(3) 0.19303(16) 0.8221(3) 0.0148 1.0000 Uani . . . . . .
O24 O 0.3839(2) 0.15500(12) 0.8383(2) 0.0237 1.0000 Uani . . . . . .
O25 O 0.45908(18) 0.25872(11) 0.78420(19) 0.0148 1.0000 Uani . . . . . .
C26 C 0.5332(3) 0.38985(16) 0.9764(3) 0.0170 1.0000 Uani . . . . . .
C27 C 0.5441(3) 0.40632(17) 1.1080(3) 0.0197 1.0000 Uani . . . . . .
C28 C 0.5605(3) 0.41703(19) 1.2151(3) 0.0251 1.0000 Uani . . . . . .
O29 O 0.44413(19) 0.39929(11) 0.6966(2) 0.0176 1.0000 Uani . . . . . .
H31 H 0.9392 0.4540 0.7805 0.0223 1.0000 Uiso R . . . . .
H32 H 0.9374 0.3875 0.8702 0.0216 1.0000 Uiso R . . . . .
H41 H 0.9863 0.3467 0.6945 0.0201 1.0000 Uiso R . . . . .
H42 H 0.8630 0.3831 0.6066 0.0198 1.0000 Uiso R . . . . .
H61 H 0.9335 0.2720 0.8627 0.0204 1.0000 Uiso R . . . . .
H62 H 0.9722 0.2221 0.7642 0.0203 1.0000 Uiso R . . . . .
H71 H 0.8732 0.1522 0.8858 0.0180 1.0000 Uiso R . . . . .
H72 H 0.7842 0.1522 0.7470 0.0174 1.0000 Uiso R . . . . .
H91 H 0.8437 0.2554 1.0086 0.0197 1.0000 Uiso R . . . . .
H92 H 0.7685 0.1899 1.0444 0.0193 1.0000 Uiso R . . . . .
H101 H 0.7107 0.2950 1.1230 0.0192 1.0000 Uiso R . . . . .
H102 H 0.5902 0.2602 1.0252 0.0190 1.0000 Uiso R . . . . .
H121 H 0.7675 0.4214 1.0848 0.0212 1.0000 Uiso R . . . . .
H122 H 0.8423 0.3718 1.0156 0.0208 1.0000 Uiso R . . . . .
H131 H 0.8368 0.4918 0.9428 0.0226 1.0000 Uiso R . . . . .
H132 H 0.6861 0.4912 0.9033 0.0215 1.0000 Uiso R . . . . .
H141 H 0.7769 0.5188 0.6853 0.0238 1.0000 Uiso R . . . . .
H142 H 0.6418 0.5119 0.7107 0.0231 1.0000 Uiso R . . . . .
H181 H 0.8649 0.2219 0.5672 0.0213 1.0000 Uiso R . . . . .
H182 H 0.7823 0.2881 0.5014 0.0208 1.0000 Uiso R . . . . .
H221 H 0.6212 0.1281 0.9139 0.0202 1.0000 Uiso R . . . . .
H222 H 0.5992 0.1302 0.7679 0.0198 1.0000 Uiso R . . . . .
H261 H 0.5189 0.4337 0.9301 0.0202 1.0000 Uiso R . . . . .
H262 H 0.4610 0.3588 0.9417 0.0198 1.0000 Uiso R . . . . .
H292 H 0.4168 0.4290 0.6412 0.0265 1.0000 Uiso R . . . . .
H291 H 0.3858 0.3991 0.7276 0.0266 1.0000 Uiso R . . . . .
H281 H 0.5766 0.4272 1.2991 0.0304 1.0000 Uiso R . . . . .
O30 O 0.2287(7) 0.3944(5) 0.7594(8) 0.0354 0.647(15) Uani . . P 1 1 .
O130 O 0.2514(13) 0.4176(8) 0.7992(14) 0.0354 0.353(15) Uani . . P 1 2 .
O131 O 0.8894(5) 0.4893(3) 0.3925(6) 0.0272 0.567(7) Uani . . P 2 1 .
O132 O 0.9308(7) 0.4928(4) 0.3630(8) 0.0272 0.433(7) Uani . . P 2 2 .
H1311 H 0.8120 0.4904 0.4165 0.0321 0.567(7) Uiso R . P 2 1 .
H1321 H 0.8556 0.4927 0.3907 0.0321 0.433(7) Uiso R . P 2 2 .
H301 H 0.2041 0.3775 0.8295 0.0406 0.647(15) Uiso R . P 1 1 .
H1301 H 0.2186 0.3922 0.8575 0.0406 0.353(15) Uiso R . P 1 2 .
H1312 H 0.8881 0.4389 0.3734 0.0321 0.567(7) Uiso R . P 2 1 .
H1322 H 0.9154 0.4420 0.3544 0.0321 0.433(7) Uiso R . P 2 2 .
H1302 H 0.1904 0.4483 0.7439 0.0406 0.353(15) Uiso R . P 1 2 .
H302 H 0.1894 0.4341 0.7079 0.0406 0.647(15) Uiso R . P 1 1 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          3.71(3)
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
Yb1 . N2 . 2.542(2) yes
Yb1 . N5 . 2.508(2) yes
Yb1 . N8 . 2.523(2) yes
Yb1 . N11 . 2.583(2) yes
Yb1 . O17 . 2.284(2) yes
Yb1 . O21 . 2.240(2) yes
Yb1 . O25 . 2.2395(19) yes
Yb1 . O29 . 2.270(2) yes
N2 . C3 . 1.492(3) yes
N2 . C13 . 1.492(4) yes
N2 . C14 . 1.472(4) yes
C3 . C4 . 1.518(4) yes
C3 . H31 . 0.978 no
C3 . H32 . 0.973 no
C4 . N5 . 1.488(4) yes
C4 . H41 . 0.958 no
C4 . H42 . 0.962 no
N5 . C6 . 1.492(4) yes
N5 . C18 . 1.478(4) yes
C6 . C7 . 1.512(4) yes
C6 . H61 . 0.960 no
C6 . H62 . 0.978 no
C7 . N8 . 1.491(4) yes
C7 . H71 . 0.968 no
C7 . H72 . 0.963 no
N8 . C9 . 1.483(4) yes
N8 . C22 . 1.484(3) yes
C9 . C10 . 1.506(4) yes
C9 . H91 . 0.967 no
C9 . H92 . 0.960 no
C10 . N11 . 1.497(4) yes
C10 . H101 . 0.959 no
C10 . H102 . 0.971 no
N11 . C12 . 1.484(4) yes
N11 . C26 . 1.495(4) yes
C12 . C13 . 1.515(4) yes
C12 . H121 . 0.968 no
C12 . H122 . 0.964 no
C13 . H131 . 0.964 no
C13 . H132 . 0.972 no
C14 . C15 . 1.525(4) yes
C14 . H141 . 0.972 no
C14 . H142 . 0.970 no
C15 . O16 . 1.237(4) yes
C15 . O17 . 1.269(4) yes
C18 . C19 . 1.526(4) yes
C18 . H181 . 0.965 no
C18 . H182 . 0.964 no
C19 . O20 . 1.232(4) yes
C19 . O21 . 1.285(4) yes
C22 . C23 . 1.532(4) yes
C22 . H221 . 0.947 no
C22 . H222 . 0.973 no
C23 . O24 . 1.232(4) yes
C23 . O25 . 1.275(4) yes
C26 . C27 . 1.473(4) yes
C26 . H261 . 0.947 no
C26 . H262 . 0.955 no
C27 . C28 . 1.176(5) yes
C28 . H281 . 0.924 no
O29 . H292 . 0.816 no
O29 . H291 . 0.803 no
O30 . H301 . 0.950 no
O30 . H302 . 0.950 no
O130 . H1301 . 0.950 no
O130 . H1302 . 0.950 no
O131 . H1311 . 0.950 no
O131 . H1312 . 0.950 no
O132 . H1321 . 0.950 no
O132 . H1322 . 0.950 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
N2 . Yb1 . N5 . 71.59(8) yes
N2 . Yb1 . N8 . 110.27(7) yes
N5 . Yb1 . N8 . 71.33(8) yes
N2 . Yb1 . N11 . 69.31(8) yes
N5 . Yb1 . N11 . 109.70(7) yes
N8 . Yb1 . N11 . 70.93(8) yes
N2 . Yb1 . O17 . 69.32(8) yes
N5 . Yb1 . O17 . 75.58(7) yes
N8 . Yb1 . O17 . 144.71(8) yes
N11 . Yb1 . O17 . 133.61(8) yes
N2 . Yb1 . O21 . 136.38(7) yes
N5 . Yb1 . O21 . 70.40(7) yes
N8 . Yb1 . O21 . 76.58(7) yes
N11 . Yb1 . O21 . 145.04(8) yes
O17 . Yb1 . O21 . 81.13(7) yes
N2 . Yb1 . O25 . 142.33(8) yes
N5 . Yb1 . O25 . 136.13(7) yes
N8 . Yb1 . O25 . 69.97(7) yes
N11 . Yb1 . O25 . 75.95(7) yes
O17 . Yb1 . O25 . 132.92(7) yes
N2 . Yb1 . O29 . 87.03(7) yes
N5 . Yb1 . O29 . 147.11(7) yes
N8 . Yb1 . O29 . 141.08(7) yes
N11 . Yb1 . O29 . 84.29(7) yes
O17 . Yb1 . O29 . 73.55(7) yes
O21 . Yb1 . O25 . 81.19(7) yes
O21 . Yb1 . O29 . 115.08(7) yes
O25 . Yb1 . O29 . 75.27(7) yes
Yb1 . N2 . C3 . 109.54(17) yes
Yb1 . N2 . C13 . 112.63(16) yes
C3 . N2 . C13 . 108.8(2) yes
Yb1 . N2 . C14 . 106.18(17) yes
C3 . N2 . C14 . 109.9(2) yes
C13 . N2 . C14 . 109.8(2) yes
N2 . C3 . C4 . 112.9(2) yes
N2 . C3 . H31 . 107.4 no
C4 . C3 . H31 . 108.0 no
N2 . C3 . H32 . 109.7 no
C4 . C3 . H32 . 109.9 no
H31 . C3 . H32 . 108.7 no
C3 . C4 . N5 . 111.0(2) yes
C3 . C4 . H41 . 107.4 no
N5 . C4 . H41 . 110.4 no
C3 . C4 . H42 . 108.5 no
N5 . C4 . H42 . 110.7 no
H41 . C4 . H42 . 108.8 no
C4 . N5 . Yb1 . 110.60(17) yes
C4 . N5 . C6 . 109.2(2) yes
Yb1 . N5 . C6 . 109.64(16) yes
C4 . N5 . C18 . 110.1(2) yes
Yb1 . N5 . C18 . 107.28(16) yes
C6 . N5 . C18 . 110.0(2) yes
N5 . C6 . C7 . 111.9(2) yes
N5 . C6 . H61 . 107.2 no
C7 . C6 . H61 . 109.3 no
N5 . C6 . H62 . 108.9 no
C7 . C6 . H62 . 110.4 no
H61 . C6 . H62 . 109.1 no
C6 . C7 . N8 . 110.4(2) yes
C6 . C7 . H71 . 108.8 no
N8 . C7 . H71 . 109.6 no
C6 . C7 . H72 . 109.9 no
N8 . C7 . H72 . 108.9 no
H71 . C7 . H72 . 109.1 no
C7 . N8 . Yb1 . 110.73(16) yes
C7 . N8 . C9 . 108.7(2) yes
Yb1 . N8 . C9 . 111.08(16) yes
C7 . N8 . C22 . 110.4(2) yes
Yb1 . N8 . C22 . 105.57(16) yes
C9 . N8 . C22 . 110.4(2) yes
N8 . C9 . C10 . 113.3(2) yes
N8 . C9 . H91 . 108.7 no
C10 . C9 . H91 . 109.2 no
N8 . C9 . H92 . 108.7 no
C10 . C9 . H92 . 107.9 no
H91 . C9 . H92 . 109.1 no
C9 . C10 . N11 . 111.5(2) yes
C9 . C10 . H101 . 108.1 no
N11 . C10 . H101 . 110.6 no
C9 . C10 . H102 . 107.7 no
N11 . C10 . H102 . 109.3 no
H101 . C10 . H102 . 109.6 no
C10 . N11 . Yb1 . 108.83(17) yes
C10 . N11 . C12 . 109.6(2) yes
Yb1 . N11 . C12 . 110.25(17) yes
C10 . N11 . C26 . 108.4(2) yes
Yb1 . N11 . C26 . 108.85(16) yes
C12 . N11 . C26 . 110.9(2) yes
N11 . C12 . C13 . 110.8(2) yes
N11 . C12 . H121 . 109.1 no
C13 . C12 . H121 . 109.9 no
N11 . C12 . H122 . 108.7 no
C13 . C12 . H122 . 110.2 no
H121 . C12 . H122 . 108.2 no
C12 . C13 . N2 . 110.5(2) yes
C12 . C13 . H131 . 108.9 no
N2 . C13 . H131 . 110.4 no
C12 . C13 . H132 . 109.4 no
N2 . C13 . H132 . 109.9 no
H131 . C13 . H132 . 107.6 no
N2 . C14 . C15 . 113.6(2) yes
N2 . C14 . H141 . 110.3 no
C15 . C14 . H141 . 109.6 no
N2 . C14 . H142 . 107.9 no
C15 . C14 . H142 . 107.0 no
H141 . C14 . H142 . 108.2 no
C14 . C15 . O16 . 116.6(3) yes
C14 . C15 . O17 . 117.6(3) yes
O16 . C15 . O17 . 125.8(3) yes
C15 . O17 . Yb1 . 123.07(19) yes
N5 . C18 . C19 . 113.2(2) yes
N5 . C18 . H181 . 108.3 no
C19 . C18 . H181 . 110.1 no
N5 . C18 . H182 . 109.2 no
C19 . C18 . H182 . 107.5 no
H181 . C18 . H182 . 108.4 no
C18 . C19 . O20 . 119.5(3) yes
C18 . C19 . O21 . 116.3(2) yes
O20 . C19 . O21 . 124.2(3) yes
C19 . O21 . Yb1 . 124.48(18) yes
N8 . C22 . C23 . 113.5(2) yes
N8 . C22 . H221 . 109.3 no
C23 . C22 . H221 . 108.2 no
N8 . C22 . H222 . 109.4 no
C23 . C22 . H222 . 105.7 no
H221 . C22 . H222 . 110.7 no
C22 . C23 . O24 . 118.3(3) yes
C22 . C23 . O25 . 116.5(2) yes
O24 . C23 . O25 . 125.2(3) yes
C23 . O25 . Yb1 . 124.01(18) yes
N11 . C26 . C27 . 112.4(2) yes
N11 . C26 . H261 . 109.4 no
C27 . C26 . H261 . 108.9 no
N11 . C26 . H262 . 107.9 no
C27 . C26 . H262 . 110.5 no
H261 . C26 . H262 . 107.6 no
C26 . C27 . C28 . 175.6(3) yes
C27 . C28 . H281 . 177.1 no
Yb1 . O29 . H292 . 130.2 no
Yb1 . O29 . H291 . 128.5 no
H292 . O29 . H291 . 99.9 no
H301 . O30 . H302 . 124.7 no
H1301 . O130 . H1302 . 114.3 no
H1311 . O131 . H1312 . 97.3 no
H1321 . O132 . H1322 . 83.6 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C3 . H32 . O20 3_555 134 0.97 2.43 3.185(4) yes
C4 . H42 . C15 . 121 0.96 2.56 3.161(4) yes
C6 . H61 . O21 3_555 143 0.96 2.59 3.411(4) yes
C7 . H72 . C19 . 121 0.96 2.52 3.131(4) yes
C9 . H91 . O21 3_555 159 0.97 2.50 3.424(4) yes
C10 . H102 . C23 . 123 0.97 2.58 3.209(4) yes
C26 . H262 . O25 . 124 0.95 2.54 3.176(4) yes
O29 . H292 . O16 2_666 172 0.82 1.89 2.699(4) yes
O29 . H291 . O30 . 166 0.80 1.84 2.623(4) yes
O29 . H291 . O130 . 169 0.80 1.88 2.675(4) yes
C28 . H281 . O16 1_556 156 0.92 2.19 3.055(4) yes
O131 . H1311 . O16 . 180 0.95 2.11 3.056(4) yes
O30 . H301 . O20 3_455 180 0.95 1.87 2.820(4) yes
O130 . H301 . O20 3_455 144 1.01 1.87 2.750(4) yes
O30 . H1301 . O20 3_455 147 1.13 1.80 2.820(4) yes
O130 . H1301 . O20 3_455 180 0.95 1.80 2.750(4) yes
O131 . H1312 . O24 3_554 179 0.95 1.77 2.720(4) yes
O132 . H1312 . O24 3_554 146 1.11 1.77 2.766(4) yes
O131 . H1322 . O24 3_554 143 1.04 1.82 2.720(4) yes
O132 . H1322 . O24 3_554 179 0.95 1.82 2.766(4) yes
O30 . H1302 . O131 2_666 139 1.07 1.91 2.801(4) yes
O130 . H1302 . O131 2_666 162 0.95 1.91 2.823(4) yes
O30 . H1302 . O132 2_666 145 1.07 1.85 2.791(4) yes
O130 . H1302 . O132 2_666 179 0.95 1.85 2.799(4) yes
O30 . H302 . O131 2_666 179 0.95 1.85 2.801(4) yes
O130 . H302 . O131 2_666 146 1.09 1.85 2.823(4) yes
O30 . H302 . O132 2_666 160 0.95 1.88 2.791(4) yes
O130 . H302 . O132 2_666 139 1.09 1.88 2.799(4) yes



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
-5 12 11 x .

# start Validation Reply Form
_vrf_PLAT094_Eu_2-DO3A_2-C-3     
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       4.88 Report
RESPONSE: The highest residual peaks are found close to the Eu-atoms.
;
_vrf_PLAT420_Eu_2-DO3A_2-C-3     
;
PROBLEM: D-H Bond Without Acceptor  O117     --H1171    .     Please Check 
RESPONSE: These oxygen atoms are terminal water molecules. 
Disordered water solvent molecules have been removed using SQUEEZE. These were
within Hydrogen bonding distance to the terminal water molecules ahead 
of using SQUEEZE.
;
_vrf_THETM01_Yb_2-DO3A_2-C-3     
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Crystals were thin plates that diffracted weakly.
Several crystals were tried but all of them only diffracted to 
a limited resolution. Data were collected till 1.13\%A
;
_vrf_PLAT023_Yb_2-DO3A_2-C-3     
;
PROBLEM: Resolution (too) Low [sin(theta)/Lambda < 0.6]..       0.44 Ang-1 
RESPONSE: Crystals were thin plates that diffracted weakly.
Several crystals were tried but all of them only diffracted to 
a limited resolution. Data were collected till 1.13\%A
;
_vrf_PLAT027_Yb_2-DO3A_2-C-3     
;
PROBLEM: _diffrn_reflns_theta_full value (too) Low ......      41.92 Degree
RESPONSE: Crystals were thin plates that diffracted weakly.
Several crystals were tried but all of them only diffracted to 
a limited resolution. Data were collected till 1.13\%A
;
_vrf_PLAT342_Yb_2-DO3A_2-C-3     
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03065 Ang.  
RESPONSE: This is due to the limited resolution of the data
;
_vrf_PLAT420_Yb_2-DO3A_2-C-3-2F  
;
PROBLEM: D-H Bond Without Acceptor  O58      --H582     .     Please Check 
RESPONSE: These are water solvent molecules with placed H-atoms. 
The rest of the solvent water molecules have been removed using SQUEEZE. 
Some of the water molecules were within hydrogen bonding distance of each other.
;
_vrf_PLAT094_Eu-pDO3A            
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       4.82 Report
RESPONSE: The highest residual peak is found in a hydrogen-bond between a 
disordered water molecule and the main molecule.

;
_vrf_PLAT410_Eu-pDO3A            
;
PROBLEM: Short Intra H...H Contact  H92      ..H221     .       1.83 Ang.  
RESPONSE: These H-atoms were replaces towards end of refinement but kept 
coming into close contact during final refinement.
;
####################################################################### 
# 
# 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_Eu_2-DO3A_2-C-3
_database_code_depnum_ccdc_archive 'CCDC 2201930'
loop_
_audit_author_name
_audit_author_address
'Kirsten Christensen'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2022-08-17 deposited with the CCDC.	2022-12-27 downloaded from the CCDC.
;
#==============================================================================
_audit_creation_date             2022-03-24
_audit_creation_method           'CRYSTALS_ver_14.61_build_7932 '

_refine_special_details          
;
The highest residual peaks are found close to the Eu-atoms.
;

_oxford_structure_analysis_title 7548
_chemical_name_systematic        .
_chemical_melting_point          'not measured'

_cell_length_a                   28.5577(5)
_cell_length_b                   15.9841(2)
_cell_length_c                   39.9615(6)
_cell_angle_alpha                90
_cell_angle_beta                 103.3460(16)
_cell_angle_gamma                90
_cell_volume                     17748.6(5)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n '
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,-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 0.0181 0.0091 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'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 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'
Eu -8.9294 11.1857 24.6274 2.3879 19.0886 0.1942 13.7603 13.7546 2.9227
123.1740 2.5745 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0727 0.0534 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'
Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C329 H644 Cl1 Eu14 F14 N63 O84 
# Dc =      1.73 Fooo =   9512.00 Mu =    182.51 M =   9255.97
# Found Formula = C186 H324 Eu12 N48 O84 
# Dc =      1.20 FOOO =   6408.00 Mu =    154.46 M =   6400.45

_chemical_formula_sum            'C186 H324 Eu12 N48 O84'
_chemical_formula_moiety         'C186 H324 Eu12 N48 O84'
_chemical_compound_source        .
_chemical_formula_weight         6400.45


_cell_measurement_reflns_used    20093
_cell_measurement_theta_min      3.15
_cell_measurement_theta_max      76.04
_cell_measurement_temperature    150

_exptl_crystal_description       plate
_exptl_crystal_colour            clear_pale_colourless
_exptl_crystal_size_min          0.03
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_max          0.18

_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             6408
_exptl_absorpt_coefficient_mu    15.446

# Sheldrick geometric approximatio 0.18 0.63 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_exptl_absorpt_correction_T_min  0.02
_exptl_absorpt_correction_T_max  0.63
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  'focussing mirrors'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_cell_refinement       
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_data_reduction        
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_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            105177
_diffrn_reflns_av_unetI/netI     0.122
_reflns_number_total             36621
_diffrn_reflns_av_R_equivalents  0.068
_diffrn_reflns_av_sigmaI/netI    0.1228
# Number of reflections with Friedels Law is 36621 
# Theoretical number of reflections is about 74560 


_diffrn_reflns_theta_min         3.181
_diffrn_reflns_theta_max         76.454
_diffrn_measured_fraction_theta_max 0.983

_diffrn_reflns_theta_full        73.396
_diffrn_measured_fraction_theta_full 0.997


_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_limit_l_max       50
_reflns_limit_h_min              -35
_reflns_limit_h_max              34
_reflns_limit_k_min              0
_reflns_limit_k_max              20
_reflns_limit_l_min              0
_reflns_limit_l_max              50

_oxford_diffrn_Wilson_B_factor   5.06
_oxford_diffrn_Wilson_scale      3.94

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

_refine_diff_density_min         -1.07
_refine_diff_density_max         5.22


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

# Explicitly named reflections are ALWAYS excluded from R&wR 

# The values actually used during refinement 
# These are labelled "all" for compatibility with PLATON 
_oxford_refine_reflns_threshold_expression I>-10.0\s(I)
_refine_ls_number_restraints     0
_refine_ls_number_parameters     1486
_refine_ls_number_reflns         36617
_refine_ls_R_factor_ref          0.1305
_refine_ls_wR_factor_ref         0.3036
_refine_ls_goodness_of_fit_ref   1.0191
_refine_ls_shift/su_max          0.0019067
_refine_ls_shift/su_mean         0.0000212


# Computed with I/sigma = -10 
_reflns_number_all               36617
_refine_ls_R_factor_all          0.1305
_refine_ls_wR_factor_all         0.3036

# Computed with I/sigma = +2 a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                25065
_refine_ls_R_factor_gt           0.1126
_refine_ls_wR_factor_gt          0.2713


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.20P)² + 0.00P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

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

# Replace last . with number of unfound hydrogen atoms attached 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
_atom_site_attached_hydrogens
Eu1 Eu 1.11230(2) 0.38928(4) 0.293656(15) 0.0614 1.0000 Uani . . . . . .
N2 N 1.1901(3) 0.3898(6) 0.2684(2) 0.0642 1.0000 Uani . . . . . .
C3 C 1.1997(4) 0.3061(8) 0.2562(3) 0.0743 1.0000 Uani . . . . . .
C4 C 1.1953(4) 0.2383(8) 0.2821(3) 0.0769 1.0000 Uani . . . . . .
N5 N 1.1469(4) 0.2348(6) 0.2883(3) 0.0744 1.0000 Uani . . . . . .
C6 C 1.1145(6) 0.1882(9) 0.2592(4) 0.0856 1.0000 Uani . . . . . .
C7 C 1.0617(4) 0.2052(7) 0.2551(3) 0.0745 1.0000 Uani . . . . . .
N8 N 1.0497(3) 0.2953(6) 0.2485(3) 0.0718 1.0000 Uani . . . . . .
C9 C 1.0520(5) 0.3168(9) 0.2134(3) 0.0784 1.0000 Uani . . . . . .
C10 C 1.0524(5) 0.4098(8) 0.2074(3) 0.0776 1.0000 Uani . . . . . .
N11 N 1.0963(4) 0.4516(7) 0.2293(3) 0.0752 1.0000 Uani . . . . . .
C12 C 1.1377(5) 0.4421(9) 0.2134(3) 0.0799 1.0000 Uani . . . . . .
C13 C 1.1840(5) 0.4505(8) 0.2390(3) 0.0776 1.0000 Uani . . . . . .
C14 C 1.2303(5) 0.4182(8) 0.2951(3) 0.0750 1.0000 Uani . . . . . .
C15 C 1.2268(4) 0.3953(7) 0.3320(3) 0.0681 1.0000 Uani . . . . . .
O16 O 1.2642(3) 0.4017(6) 0.3551(2) 0.0772 1.0000 Uani . . . . . .
O17 O 1.1864(3) 0.3727(5) 0.3367(2) 0.0719 1.0000 Uani . . . . . .
C18 C 1.1476(4) 0.1915(8) 0.3208(4) 0.0764 1.0000 Uani . . . . . .
C19 C 1.1034(4) 0.2124(7) 0.3346(3) 0.0721 1.0000 Uani . . . . . .
O20 O 1.0892(4) 0.1594(6) 0.3531(3) 0.0845 1.0000 Uani . . . . . .
O21 O 1.0846(3) 0.2816(5) 0.3268(2) 0.0715 1.0000 Uani . . . . . .
C22 C 1.0838(5) 0.5406(8) 0.2321(3) 0.0769 1.0000 Uani . . . . . .
C23 C 1.0500(4) 0.5517(7) 0.2559(3) 0.0733 1.0000 Uani . . . . . .
O24 O 1.0247(4) 0.6155(6) 0.2523(3) 0.0871 1.0000 Uani . . . . . .
O25 O 1.0491(3) 0.4954(5) 0.2775(2) 0.0744 1.0000 Uani . . . . . .
O26 O 1.0912(3) 0.4402(5) 0.3451(2) 0.0730 1.0000 Uani . . . . . .
C27 C 1.0023(4) 0.3157(7) 0.2559(3) 0.0700 1.0000 Uani . . . . . .
C28 C 0.9584(5) 0.2753(8) 0.2317(3) 0.0782 1.0000 Uani . . . . . .
C29 C 0.9127(4) 0.2956(7) 0.2437(3) 0.0683 1.0000 Uani . . . . . .
Eu31 Eu 0.79296(2) 0.31620(4) 0.251457(15) 0.0622 1.0000 Uani . . . . . .
N32 N 0.8664(3) 0.2730(6) 0.2200(2) 0.0674 1.0000 Uani . . . . . .
C33 C 0.8638(4) 0.1821(7) 0.2116(3) 0.0701 1.0000 Uani . . . . . .
C34 C 0.8535(4) 0.1322(7) 0.2415(3) 0.0691 1.0000 Uani . . . . . .
N35 N 0.8063(3) 0.1514(5) 0.2491(2) 0.0656 1.0000 Uani . . . . . .
C36 C 0.7677(4) 0.1071(7) 0.2243(3) 0.0657 1.0000 Uani . . . . . .
C37 C 0.7188(4) 0.1471(8) 0.2229(4) 0.0784 1.0000 Uani . . . . . .
N38 N 0.7178(3) 0.2380(6) 0.2129(2) 0.0699 1.0000 Uani . . . . . .
C39 C 0.7168(5) 0.2438(9) 0.1759(3) 0.0806 1.0000 Uani . . . . . .
C40 C 0.7275(5) 0.3321(9) 0.1663(3) 0.0859 1.0000 Uani . . . . . .
N41 N 0.7773(4) 0.3583(6) 0.1839(3) 0.0732 1.0000 Uani . . . . . .
C42 C 0.8112(5) 0.3225(9) 0.1660(3) 0.0829 1.0000 Uani . . . . . .
C43 C 0.8633(4) 0.3197(7) 0.1875(3) 0.0713 1.0000 Uani . . . . . .
C44 C 0.8085(4) 0.1224(7) 0.2839(3) 0.0698 1.0000 Uani . . . . . .
C45 C 0.8392(4) 0.1797(7) 0.3104(3) 0.0699 1.0000 Uani . . . . . .
O46 O 0.8537(3) 0.1510(5) 0.3398(2) 0.0698 1.0000 Uani . . . . . .
O47 O 0.8483(3) 0.2519(5) 0.30077(19) 0.0695 1.0000 Uani . . . . . .
C48 C 0.6745(4) 0.2776(8) 0.2195(3) 0.0714 1.0000 Uani . . . . . .
C49 C 0.6795(4) 0.3701(8) 0.2283(3) 0.0734 1.0000 Uani . . . . . .
O50 O 0.6432(3) 0.4116(6) 0.2273(3) 0.0834 1.0000 Uani . . . . . .
O51 O 0.7225(3) 0.3985(5) 0.2372(2) 0.0745 1.0000 Uani . . . . . .
C52 C 0.7813(6) 0.4491(9) 0.1855(4) 0.0909 1.0000 Uani . . . . . .
C53 C 0.8239(5) 0.4782(8) 0.2137(4) 0.0827 1.0000 Uani . . . . . .
O54 O 0.8465(4) 0.5422(6) 0.2089(3) 0.0984 1.0000 Uani . . . . . .
O55 O 0.8320(3) 0.4389(5) 0.2415(2) 0.0783 1.0000 Uani . . . . . .
O56 O 0.8008(3) 0.4131(5) 0.3018(2) 0.0806 1.0000 Uani . . . . . .
Eu61 Eu 0.91386(2) 0.16675(4) 0.393445(15) 0.0632 1.0000 Uani . . . . . .
N62 N 0.9300(4) 0.0246(6) 0.3629(3) 0.0728 1.0000 Uani . . . . . .
C63 C 0.9732(5) -0.0172(7) 0.3840(3) 0.0731 1.0000 Uani . . . . . .
C64 C 1.0151(4) 0.0441(8) 0.3950(3) 0.0771 1.0000 Uani . . . . . .
N65 N 1.0030(4) 0.1086(7) 0.4188(3) 0.0778 1.0000 Uani . . . . . .
C66 C 1.0098(4) 0.0715(9) 0.4539(3) 0.0775 1.0000 Uani . . . . . .
C67 C 0.9829(4) 0.1159(9) 0.4771(3) 0.0769 1.0000 Uani . . . . . .
N68 N 0.9309(4) 0.1210(6) 0.4624(2) 0.0714 1.0000 Uani . . . . . .
C69 C 0.9097(4) 0.0379(7) 0.4636(3) 0.0694 1.0000 Uani . . . . . .
C70 C 0.8587(4) 0.0333(7) 0.4429(3) 0.0694 1.0000 Uani . . . . . .
N71 N 0.8570(3) 0.0428(5) 0.4056(2) 0.0674 1.0000 Uani . . . . . .
C72 C 0.8686(5) -0.0380(7) 0.3917(3) 0.0746 1.0000 Uani . . . . . .
C73 C 0.8861(5) -0.0311(7) 0.3591(3) 0.0729 1.0000 Uani . . . . . .
C74 C 0.9381(5) 0.0444(8) 0.3284(3) 0.0769 1.0000 Uani . . . . . .
C75 C 0.9573(4) 0.1304(8) 0.3246(3) 0.0737 1.0000 Uani . . . . . .
O76 O 0.9725(4) 0.1475(6) 0.2993(3) 0.0846 1.0000 Uani . . . . . .
O77 O 0.9575(3) 0.1821(5) 0.3501(2) 0.0754 1.0000 Uani . . . . . .
C78 C 1.0340(4) 0.1830(9) 0.4207(3) 0.0818 1.0000 Uani . . . . . .
C79 C 1.0128(7) 0.2608(10) 0.4312(5) 0.0979 1.0000 Uani . . . . . .
O80 O 1.0382(6) 0.3198(10) 0.4445(5) 0.1312 1.0000 Uani . . . . . .
O81 O 0.9664(4) 0.2651(6) 0.4256(3) 0.0841 1.0000 Uani . . . . . .
C82 C 0.8080(4) 0.0725(7) 0.3884(3) 0.0703 1.0000 Uani . . . . . .
C83 C 0.8026(4) 0.1650(7) 0.3953(3) 0.0687 1.0000 Uani . . . . . .
O84 O 0.7598(3) 0.1941(5) 0.3874(2) 0.0715 1.0000 Uani . . . . . .
O85 O 0.8400(3) 0.2070(5) 0.4074(2) 0.0715 1.0000 Uani . . . . . .
C86 C 0.9085(4) 0.1845(7) 0.4824(3) 0.0718 1.0000 Uani . . . . . .
N86 N 0.6526(4) 0.4025(6) 0.4197(2) 0.0724 1.0000 Uani . . . . . .
C87 C 0.9132(6) 0.1619(9) 0.5198(3) 0.0858 1.0000 Uani . . . . . .
C88 C 0.8874(4) 0.2250(8) 0.5379(3) 0.0729 1.0000 Uani . . . . . .
Eu91 Eu 0.71780(2) 0.32800(4) 0.390629(15) 0.0631 1.0000 Uani . . . . . .
N92 N 0.6641(3) 0.2267(6) 0.3442(3) 0.0705 1.0000 Uani . . . . . .
C93 C 0.6516(5) 0.1505(8) 0.3618(3) 0.0759 1.0000 Uani . . . . . .
C94 C 0.6330(5) 0.1695(8) 0.3932(3) 0.0754 1.0000 Uani . . . . . .
N95 N 0.6676(4) 0.2187(6) 0.4187(3) 0.0725 1.0000 Uani . . . . . .
C96 C 0.6422(5) 0.2620(9) 0.4419(3) 0.0776 1.0000 Uani . . . . . .
C97 C 0.6176(5) 0.3423(9) 0.4265(4) 0.0819 1.0000 Uani . . . . . .
C98 C 0.6260(4) 0.4700(8) 0.3962(3) 0.0772 1.0000 Uani . . . . . .
C99 C 0.6102(5) 0.4382(8) 0.3596(3) 0.0780 1.0000 Uani . . . . . .
N100 N 0.6493(3) 0.4100(7) 0.3437(3) 0.0733 1.0000 Uani . . . . . .
C101 C 0.6285(5) 0.3551(9) 0.3144(3) 0.0810 1.0000 Uani . . . . . .
C102 C 0.6194(4) 0.2684(8) 0.3254(3) 0.0767 1.0000 Uani . . . . . .
O103 O 0.8923(3) 0.3076(6) 0.3683(2) 0.0814 1.0000 Uani . . . . . .
C104 C 0.6932(5) 0.2064(7) 0.3202(3) 0.0740 1.0000 Uani . . . . . .
C105 C 0.7277(4) 0.2718(7) 0.3141(3) 0.0662 1.0000 Uani . . . . . .
O106 O 0.7433(3) 0.2645(5) 0.2875(2) 0.0733 1.0000 Uani . . . . . .
O107 O 0.7392(3) 0.3297(5) 0.3358(2) 0.0727 1.0000 Uani . . . . . .
C108 C 0.7033(5) 0.1632(8) 0.4400(4) 0.0804 1.0000 Uani . . . . . .
C109 C 0.7493(4) 0.2126(8) 0.4582(3) 0.0757 1.0000 Uani . . . . . .
O110 O 0.7803(3) 0.1758(5) 0.4798(2) 0.0790 1.0000 Uani . . . . . .
O111 O 0.7517(3) 0.2889(5) 0.4483(2) 0.0750 1.0000 Uani . . . . . .
C112 C 0.6726(5) 0.4822(8) 0.3335(3) 0.0814 1.0000 Uani . . . . . .
C113 C 0.7106(5) 0.5200(8) 0.3627(3) 0.0817 1.0000 Uani . . . . . .
O114 O 0.7204(5) 0.5946(6) 0.3598(3) 0.1038 1.0000 Uani . . . . . .
O115 O 0.7295(3) 0.4732(5) 0.3868(2) 0.0753 1.0000 Uani . . . . . .
C179 C 0.6789(5) 0.4449(8) 0.4522(3) 0.0777 1.0000 Uani . . . . . .
O117 O 0.8038(3) 0.3648(5) 0.4053(2) 0.0768 1.0000 Uani . . . . . .
Eu121 Eu 0.84382(2) 0.33045(4) 0.600648(15) 0.0628 1.0000 Uani . . . . . .
N122 N 0.8895(4) 0.2039(6) 0.5751(2) 0.0717 1.0000 Uani . . . . . .
C123 C 0.9404(4) 0.1979(7) 0.5944(3) 0.0690 1.0000 Uani . . . . . .
C124 C 0.9454(5) 0.2008(8) 0.6329(3) 0.0744 1.0000 Uani . . . . . .
N125 N 0.9264(3) 0.2796(6) 0.6447(2) 0.0702 1.0000 Uani . . . . . .
C126 C 0.9166(5) 0.2632(8) 0.6794(3) 0.0792 1.0000 Uani . . . . . .
C127 C 0.8712(5) 0.2179(6) 0.6774(3) 0.0698 1.0000 Uani . . . . . .
N128 N 0.8284(4) 0.2649(6) 0.6591(2) 0.0680 1.0000 Uani . . . . . .
C129 C 0.7859(5) 0.2090(8) 0.6515(3) 0.0744 1.0000 Uani . . . . . .
C130 C 0.7873(4) 0.1483(7) 0.6225(3) 0.0694 1.0000 Uani . . . . . .
N131 N 0.7914(4) 0.1918(6) 0.5903(2) 0.0687 1.0000 Uani . . . . . .
C132 C 0.8108(4) 0.1337(7) 0.5677(3) 0.0723 1.0000 Uani . . . . . .
C133 C 0.8650(4) 0.1258(7) 0.5786(3) 0.0691 1.0000 Uani . . . . . .
C134 C 0.9621(5) 0.3476(9) 0.6455(4) 0.0809 1.0000 Uani . . . . . .
C135 C 0.9582(5) 0.3873(8) 0.6109(4) 0.0843 1.0000 Uani . . . . . .
O136 O 0.9944(4) 0.4140(8) 0.6036(3) 0.1015 1.0000 Uani . . . . . .
O137 O 0.9161(3) 0.3868(5) 0.5901(2) 0.0801 1.0000 Uani . . . . . .
C138 C 0.8201(4) 0.3352(7) 0.6814(3) 0.0684 1.0000 Uani . . . . . .
C139 C 0.8456(4) 0.4142(7) 0.6756(3) 0.0677 1.0000 Uani . . . . . .
O140 O 0.8492(3) 0.4719(5) 0.6976(2) 0.0704 1.0000 Uani . . . . . .
O141 O 0.8622(3) 0.4205(5) 0.6491(2) 0.0727 1.0000 Uani . . . . . .
C142 C 0.7436(5) 0.2191(7) 0.5715(3) 0.0767 1.0000 Uani . . . . . .
C143 C 0.7461(5) 0.2862(8) 0.5445(3) 0.0779 1.0000 Uani . . . . . .
O144 O 0.7088(4) 0.3074(6) 0.5239(3) 0.0866 1.0000 Uani . . . . . .
O145 O 0.7877(3) 0.3181(5) 0.5459(2) 0.0781 1.0000 Uani . . . . . .
O146 O 0.8308(3) 0.4689(5) 0.5738(3) 0.0813 1.0000 Uani . . . . . .
Eu151 Eu 0.69708(2) 0.62999(4) 0.585860(17) 0.0693 1.0000 Uani . . . . . .
N152 N 0.6532(4) 0.4878(6) 0.5959(3) 0.0773 1.0000 Uani . . . . . .
C153 C 0.6143(5) 0.5001(8) 0.6141(4) 0.0818 1.0000 Uani . . . . . .
C154 C 0.6253(5) 0.5699(9) 0.6402(4) 0.0844 1.0000 Uani . . . . . .
N155 N 0.6339(4) 0.6517(7) 0.6237(3) 0.0771 1.0000 Uani . . . . . .
C156 C 0.5876(5) 0.6844(9) 0.6036(4) 0.0842 1.0000 Uani . . . . . .
C157 C 0.5944(4) 0.7562(8) 0.5815(4) 0.0835 1.0000 Uani . . . . . .
N158 N 0.6224(4) 0.7302(7) 0.5552(3) 0.0831 1.0000 Uani . . . . . .
C159 C 0.5886(5) 0.6897(10) 0.5267(4) 0.0905 1.0000 Uani . . . . . .
C160 C 0.6140(5) 0.6322(9) 0.5061(4) 0.0845 1.0000 Uani . . . . . .
N161 N 0.6420(4) 0.5636(7) 0.5264(3) 0.0795 1.0000 Uani . . . . . .
C162 C 0.6088(4) 0.5022(9) 0.5354(4) 0.0824 1.0000 Uani . . . . . .
C163 C 0.6341(5) 0.4426(8) 0.5629(4) 0.0780 1.0000 Uani . . . . . .
C164 C 0.6918(5) 0.4352(8) 0.6163(4) 0.0787 1.0000 Uani . . . . . .
C165 C 0.7359(4) 0.4389(7) 0.6013(3) 0.0716 1.0000 Uani . . . . . .
O166 O 0.7665(3) 0.3797(5) 0.6096(2) 0.0743 1.0000 Uani . . . . . .
O167 O 0.7405(3) 0.4992(5) 0.5826(2) 0.0697 1.0000 Uani . . . . . .
C168 C 0.6545(5) 0.7120(8) 0.6521(3) 0.0795 1.0000 Uani . . . . . .
C169 C 0.6875(5) 0.7774(8) 0.6428(4) 0.0812 1.0000 Uani . . . . . .
O170 O 0.6960(5) 0.8382(6) 0.6618(3) 0.0955 1.0000 Uani . . . . . .
O171 O 0.7045(3) 0.7631(6) 0.6170(2) 0.0814 1.0000 Uani . . . . . .
C172 C 0.6455(7) 0.8029(10) 0.5427(4) 0.0976 1.0000 Uani . . . . . .
C173 C 0.6877(6) 0.7771(9) 0.5290(4) 0.0899 1.0000 Uani . . . . . .
O174 O 0.6977(5) 0.8198(8) 0.5059(4) 0.1110 1.0000 Uani . . . . . .
O175 O 0.7109(4) 0.7125(7) 0.5408(3) 0.0890 1.0000 Uani . . . . . .
O176 O 0.7812(4) 0.6619(7) 0.5948(2) 0.0897 1.0000 Uani . . . . . .
C177 C 0.6734(5) 0.5248(8) 0.5058(3) 0.0760 1.0000 Uani . . . . . .
H31 H 1.2320 0.3048 0.2524 0.0889 1.0000 Uiso R . . . . .
H32 H 1.1766 0.2947 0.2348 0.0888 1.0000 Uiso R . . . . .
H41 H 1.2179 0.2507 0.3036 0.0920 1.0000 Uiso R . . . . .
H42 H 1.2030 0.1848 0.2735 0.0921 1.0000 Uiso R . . . . .
H61 H 1.1229 0.2046 0.2379 0.1029 1.0000 Uiso R . . . . .
H62 H 1.1200 0.1286 0.2631 0.1030 1.0000 Uiso R . . . . .
H71 H 1.0523 0.1884 0.2759 0.0889 1.0000 Uiso R . . . . .
H72 H 1.0439 0.1728 0.2358 0.0889 1.0000 Uiso R . . . . .
H91 H 1.0813 0.2930 0.2090 0.0941 1.0000 Uiso R . . . . .
H92 H 1.0242 0.2929 0.1975 0.0940 1.0000 Uiso R . . . . .
H101 H 1.0518 0.4201 0.1833 0.0930 1.0000 Uiso R . . . . .
H102 H 1.0241 0.4340 0.2129 0.0929 1.0000 Uiso R . . . . .
H121 H 1.1359 0.4846 0.1959 0.0959 1.0000 Uiso R . . . . .
H122 H 1.1363 0.3873 0.2029 0.0959 1.0000 Uiso R . . . . .
H131 H 1.2101 0.4430 0.2274 0.0929 1.0000 Uiso R . . . . .
H132 H 1.1856 0.5068 0.2482 0.0928 1.0000 Uiso R . . . . .
H141 H 1.2596 0.3941 0.2908 0.0900 1.0000 Uiso R . . . . .
H142 H 1.2319 0.4783 0.2936 0.0899 1.0000 Uiso R . . . . .
H181 H 1.1759 0.2090 0.3377 0.0920 1.0000 Uiso R . . . . .
H182 H 1.1487 0.1314 0.3174 0.0921 1.0000 Uiso R . . . . .
H221 H 1.1131 0.5715 0.2414 0.0919 1.0000 Uiso R . . . . .
H222 H 1.0686 0.5618 0.2095 0.0919 1.0000 Uiso R . . . . .
H271 H 1.0030 0.2978 0.2792 0.0838 1.0000 Uiso R . . . . .
H272 H 0.9983 0.3760 0.2544 0.0839 1.0000 Uiso R . . . . .
H281 H 0.9628 0.2152 0.2316 0.0940 1.0000 Uiso R . . . . .
H282 H 0.9554 0.2970 0.2087 0.0940 1.0000 Uiso R . . . . .
H291 H 0.9123 0.3553 0.2474 0.0820 1.0000 Uiso R . . . . .
H292 H 0.9146 0.2668 0.2653 0.0820 1.0000 Uiso R . . . . .
H331 H 0.8943 0.1643 0.2072 0.0840 1.0000 Uiso R . . . . .
H332 H 0.8384 0.1724 0.1913 0.0840 1.0000 Uiso R . . . . .
H341 H 0.8785 0.1443 0.2618 0.0829 1.0000 Uiso R . . . . .
H342 H 0.8543 0.0734 0.2361 0.0830 1.0000 Uiso R . . . . .
H361 H 0.7747 0.1094 0.2016 0.0790 1.0000 Uiso R . . . . .
H362 H 0.7668 0.0492 0.2312 0.0790 1.0000 Uiso R . . . . .
H371 H 0.7119 0.1428 0.2455 0.0940 1.0000 Uiso R . . . . .
H372 H 0.6946 0.1170 0.2064 0.0940 1.0000 Uiso R . . . . .
H391 H 0.7412 0.2069 0.1709 0.0969 1.0000 Uiso R . . . . .
H392 H 0.6855 0.2272 0.1626 0.0970 1.0000 Uiso R . . . . .
H401 H 0.7245 0.3346 0.1417 0.1030 1.0000 Uiso R . . . . .
H402 H 0.7046 0.3701 0.1726 0.1029 1.0000 Uiso R . . . . .
H421 H 0.8104 0.3555 0.1455 0.0989 1.0000 Uiso R . . . . .
H422 H 0.8011 0.2655 0.1595 0.0990 1.0000 Uiso R . . . . .
H431 H 0.8743 0.3760 0.1933 0.0858 1.0000 Uiso R . . . . .
H432 H 0.8835 0.2932 0.1741 0.0860 1.0000 Uiso R . . . . .
H441 H 0.8221 0.0669 0.2867 0.0839 1.0000 Uiso R . . . . .
H442 H 0.7762 0.1209 0.2876 0.0839 1.0000 Uiso R . . . . .
H481 H 0.6666 0.2487 0.2388 0.0859 1.0000 Uiso R . . . . .
H482 H 0.6486 0.2709 0.1994 0.0859 1.0000 Uiso R . . . . .
H521 H 0.7854 0.4696 0.1635 0.1089 1.0000 Uiso R . . . . .
H522 H 0.7521 0.4715 0.1901 0.1089 1.0000 Uiso R . . . . .
H631 H 0.9830 -0.0614 0.3705 0.0878 1.0000 Uiso R . . . . .
H632 H 0.9653 -0.0410 0.4043 0.0879 1.0000 Uiso R . . . . .
H641 H 1.0434 0.0136 0.4067 0.0919 1.0000 Uiso R . . . . .
H642 H 1.0213 0.0715 0.3749 0.0919 1.0000 Uiso R . . . . .
H661 H 1.0438 0.0725 0.4648 0.0930 1.0000 Uiso R . . . . .
H662 H 0.9989 0.0140 0.4515 0.0930 1.0000 Uiso R . . . . .
H671 H 0.9879 0.0853 0.4986 0.0919 1.0000 Uiso R . . . . .
H672 H 0.9956 0.1720 0.4815 0.0920 1.0000 Uiso R . . . . .
H691 H 0.9101 0.0244 0.4873 0.0830 1.0000 Uiso R . . . . .
H692 H 0.9288 -0.0026 0.4546 0.0829 1.0000 Uiso R . . . . .
H701 H 0.8452 -0.0203 0.4467 0.0829 1.0000 Uiso R . . . . .
H702 H 0.8401 0.0777 0.4500 0.0829 1.0000 Uiso R . . . . .
H721 H 0.8936 -0.0646 0.4089 0.0900 1.0000 Uiso R . . . . .
H722 H 0.8399 -0.0723 0.3871 0.0899 1.0000 Uiso R . . . . .
H731 H 0.8940 -0.0866 0.3522 0.0869 1.0000 Uiso R . . . . .
H732 H 0.8604 -0.0077 0.3414 0.0870 1.0000 Uiso R . . . . .
H741 H 0.9608 0.0042 0.3233 0.0921 1.0000 Uiso R . . . . .
H742 H 0.9076 0.0389 0.3119 0.0919 1.0000 Uiso R . . . . .
H781 H 1.0639 0.1717 0.4372 0.0979 1.0000 Uiso R . . . . .
H782 H 1.0404 0.1922 0.3981 0.0981 1.0000 Uiso R . . . . .
H821 H 0.7846 0.0410 0.3973 0.0839 1.0000 Uiso R . . . . .
H822 H 0.8028 0.0634 0.3639 0.0839 1.0000 Uiso R . . . . .
H861 H 0.9244 0.2376 0.4815 0.0860 1.0000 Uiso R . . . . .
H862 H 0.8747 0.1897 0.4715 0.0861 1.0000 Uiso R . . . . .
H871 H 0.9470 0.1612 0.5313 0.1030 1.0000 Uiso R . . . . .
H872 H 0.8994 0.1067 0.5211 0.1031 1.0000 Uiso R . . . . .
H881 H 0.9026 0.2790 0.5372 0.0869 1.0000 Uiso R . . . . .
H882 H 0.8540 0.2282 0.5256 0.0870 1.0000 Uiso R . . . . .
H931 H 0.6803 0.1166 0.3685 0.0910 1.0000 Uiso R . . . . .
H932 H 0.6274 0.1196 0.3456 0.0910 1.0000 Uiso R . . . . .
H941 H 0.6270 0.1173 0.4038 0.0899 1.0000 Uiso R . . . . .
H942 H 0.6034 0.2011 0.3864 0.0899 1.0000 Uiso R . . . . .
H961 H 0.6653 0.2760 0.4629 0.0931 1.0000 Uiso R . . . . .
H962 H 0.6181 0.2244 0.4469 0.0930 1.0000 Uiso R . . . . .
H971 H 0.6002 0.3666 0.4423 0.0980 1.0000 Uiso R . . . . .
H972 H 0.5952 0.3292 0.4049 0.0979 1.0000 Uiso R . . . . .
H981 H 0.6474 0.5175 0.3965 0.0930 1.0000 Uiso R . . . . .
H982 H 0.5980 0.4874 0.4043 0.0928 1.0000 Uiso R . . . . .
H991 H 0.5927 0.4820 0.3454 0.0940 1.0000 Uiso R . . . . .
H992 H 0.5891 0.3910 0.3598 0.0939 1.0000 Uiso R . . . . .
H1011 H 0.6505 0.3523 0.2993 0.0968 1.0000 Uiso R . . . . .
H1012 H 0.5982 0.3791 0.3022 0.0971 1.0000 Uiso R . . . . .
H1021 H 0.5972 0.2714 0.3404 0.0919 1.0000 Uiso R . . . . .
H1022 H 0.6052 0.2357 0.3053 0.0919 1.0000 Uiso R . . . . .
H1041 H 0.7120 0.1571 0.3289 0.0889 1.0000 Uiso R . . . . .
H1042 H 0.6719 0.1932 0.2982 0.0889 1.0000 Uiso R . . . . .
H1081 H 0.6893 0.1365 0.4572 0.0961 1.0000 Uiso R . . . . .
H1082 H 0.7122 0.1208 0.4253 0.0960 1.0000 Uiso R . . . . .
H1231 H 0.9585 0.2436 0.5876 0.0832 1.0000 Uiso R . . . . .
H1232 H 0.9533 0.1451 0.5887 0.0829 1.0000 Uiso R . . . . .
H1241 H 0.9792 0.1961 0.6441 0.0890 1.0000 Uiso R . . . . .
H1242 H 0.9280 0.1542 0.6396 0.0889 1.0000 Uiso R . . . . .
H1261 H 0.9426 0.2295 0.6925 0.0949 1.0000 Uiso R . . . . .
H1262 H 0.9149 0.3160 0.6909 0.0948 1.0000 Uiso R . . . . .
H1271 H 0.8678 0.2066 0.7005 0.0839 1.0000 Uiso R . . . . .
H1272 H 0.8724 0.1656 0.6653 0.0839 1.0000 Uiso R . . . . .
H1291 H 0.7853 0.1772 0.6720 0.0890 1.0000 Uiso R . . . . .
H1292 H 0.7568 0.2424 0.6451 0.0888 1.0000 Uiso R . . . . .
H1301 H 0.8152 0.1126 0.6297 0.0829 1.0000 Uiso R . . . . .
H1302 H 0.7582 0.1148 0.6179 0.0828 1.0000 Uiso R . . . . .
H1321 H 0.7968 0.0787 0.5691 0.0869 1.0000 Uiso R . . . . .
H1322 H 0.8017 0.1537 0.5443 0.0869 1.0000 Uiso R . . . . .
H1331 H 0.8735 0.1085 0.6025 0.0829 1.0000 Uiso R . . . . .
H1332 H 0.8754 0.0835 0.5645 0.0828 1.0000 Uiso R . . . . .
H1341 H 0.9941 0.3244 0.6535 0.0969 1.0000 Uiso R . . . . .
H1342 H 0.9565 0.3899 0.6615 0.0970 1.0000 Uiso R . . . . .
H1381 H 0.8312 0.3183 0.7052 0.0820 1.0000 Uiso R . . . . .
H1382 H 0.7860 0.3466 0.6767 0.0820 1.0000 Uiso R . . . . .
H1421 H 0.7261 0.2414 0.5876 0.0919 1.0000 Uiso R . . . . .
H1422 H 0.7265 0.1711 0.5597 0.0918 1.0000 Uiso R . . . . .
H1531 H 0.6097 0.4486 0.6257 0.0979 1.0000 Uiso R . . . . .
H1532 H 0.5850 0.5141 0.5971 0.0981 1.0000 Uiso R . . . . .
H1541 H 0.6538 0.5556 0.6578 0.1011 1.0000 Uiso R . . . . .
H1542 H 0.5981 0.5767 0.6507 0.1008 1.0000 Uiso R . . . . .
H1561 H 0.5684 0.7028 0.6193 0.1009 1.0000 Uiso R . . . . .
H1562 H 0.5709 0.6401 0.5893 0.1008 1.0000 Uiso R . . . . .
H1571 H 0.6119 0.8002 0.5957 0.1001 1.0000 Uiso R . . . . .
H1572 H 0.5632 0.7769 0.5695 0.0999 1.0000 Uiso R . . . . .
H1591 H 0.5658 0.6569 0.5357 0.1091 1.0000 Uiso R . . . . .
H1592 H 0.5717 0.7324 0.5115 0.1090 1.0000 Uiso R . . . . .
H1601 H 0.6355 0.6658 0.4963 0.1009 1.0000 Uiso R . . . . .
H1602 H 0.5896 0.6071 0.4880 0.1009 1.0000 Uiso R . . . . .
H1621 H 0.5843 0.5315 0.5439 0.0989 1.0000 Uiso R . . . . .
H1622 H 0.5941 0.4707 0.5150 0.0990 1.0000 Uiso R . . . . .
H1631 H 0.6605 0.4161 0.5553 0.0939 1.0000 Uiso R . . . . .
H1632 H 0.6113 0.4006 0.5664 0.0941 1.0000 Uiso R . . . . .
H1641 H 0.7001 0.4544 0.6399 0.0949 1.0000 Uiso R . . . . .
H1642 H 0.6805 0.3780 0.6158 0.0950 1.0000 Uiso R . . . . .
H1681 H 0.6727 0.6799 0.6715 0.0950 1.0000 Uiso R . . . . .
H1682 H 0.6282 0.7404 0.6589 0.0951 1.0000 Uiso R . . . . .
H1721 H 0.6561 0.8418 0.5614 0.1170 1.0000 Uiso R . . . . .
H1722 H 0.6221 0.8299 0.5244 0.1170 1.0000 Uiso R . . . . .
C178 C 0.6477(7) 0.4937(16) 0.4708(5) 0.1239 1.0000 Uani . . . . . .
H1791 H 0.7022 0.4830 0.4465 0.0929 1.0000 Uiso R . . . . .
H1792 H 0.6954 0.4020 0.4677 0.0930 1.0000 Uiso R . . . . .
H1781 H 0.6352 0.5417 0.4569 0.1480 1.0000 Uiso R . . . . .
H1782 H 0.6214 0.4584 0.4735 0.1480 1.0000 Uiso R . . . . .
H1771 H 0.6962 0.5664 0.5023 0.0910 1.0000 Uiso R . . . . .
H1772 H 0.6903 0.4780 0.5187 0.0910 1.0000 Uiso R . . . . .
H261 H 1.0962 0.4217 0.3648 0.1090 1.0000 Uiso R . . . . .
H263 H 1.0763 0.4794 0.3507 0.1090 1.0000 Uiso R . . . . .
H561 H 0.7981 0.3993 0.3210 0.1210 1.0000 Uiso R . . . . .
H562 H 0.8277 0.4304 0.3110 0.1209 1.0000 Uiso R . . . . .
H1171 H 0.8195 0.4038 0.4004 0.1149 1.0000 Uiso R . . . . .
H1172 H 0.8141 0.3143 0.4049 0.1149 1.0000 Uiso R . . . . .
H1463 H 0.8070 0.4951 0.5761 0.1219 1.0000 Uiso R . . . . .
H1464 H 0.8477 0.5100 0.5804 0.1220 1.0000 Uiso R . . . . .
H1031 H 0.9168 0.3454 0.3656 0.0977 1.0000 Uiso R . . . . .
H1032 H 0.8594 0.3236 0.3614 0.0977 1.0000 Uiso R . . . . .
H1761 H 0.7977 0.6877 0.6156 0.1069 1.0000 Uiso R . . . . .
H1762 H 0.7981 0.6488 0.5776 0.1069 1.0000 Uiso R . . . . .
H1121 H 0.6878 0.4660 0.3156 0.0977 1.0000 Uiso R . . . . .
H1122 H 0.6490 0.5235 0.3250 0.0977 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.6405(16)
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
Eu1 . O140 2_766 2.464(8) yes
Eu1 . N2 . 2.643(9) yes
Eu1 . N5 . 2.686(9) yes
Eu1 . N8 . 2.688(9) yes
Eu1 . N11 . 2.697(10) yes
Eu1 . O17 . 2.415(8) yes
Eu1 . O21 . 2.415(8) yes
Eu1 . O25 . 2.453(8) yes
Eu1 . O26 . 2.414(8) yes
N2 . C3 . 1.470(14) yes
N2 . C13 . 1.502(15) yes
N2 . C14 . 1.449(16) yes
C3 . C4 . 1.524(19) yes
C3 . H31 . 0.971 no
C3 . H32 . 0.970 no
C4 . N5 . 1.460(16) yes
C4 . H41 . 0.969 no
C4 . H42 . 0.966 no
N5 . C6 . 1.505(18) yes
N5 . C18 . 1.469(16) yes
C6 . C7 . 1.504(19) yes
C6 . H61 . 0.971 no
C6 . H62 . 0.972 no
C7 . N8 . 1.490(16) yes
C7 . H71 . 0.968 no
C7 . H72 . 0.970 no
N8 . C9 . 1.461(17) yes
N8 . C27 . 1.485(15) yes
C9 . C10 . 1.506(19) yes
C9 . H91 . 0.971 no
C9 . H92 . 0.972 no
C10 . N11 . 1.509(16) yes
C10 . H101 . 0.970 no
C10 . H102 . 0.968 no
N11 . C12 . 1.473(17) yes
N11 . C22 . 1.479(16) yes
C12 . C13 . 1.48(2) yes
C12 . H121 . 0.967 no
C12 . H122 . 0.968 no
C13 . H131 . 0.971 no
C13 . H132 . 0.970 no
C14 . C15 . 1.546(16) yes
C14 . H141 . 0.972 no
C14 . H142 . 0.965 no
C15 . O16 . 1.243(14) yes
C15 . O17 . 1.264(14) yes
O16 . Eu151 2_766 2.417(8) yes
C18 . C19 . 1.528(17) yes
C18 . H181 . 0.966 no
C18 . H182 . 0.972 no
C19 . O20 . 1.250(16) yes
C19 . O21 . 1.238(14) yes
C22 . C23 . 1.515(19) yes
C22 . H221 . 0.967 no
C22 . H222 . 0.967 no
C23 . O24 . 1.239(15) yes
C23 . O25 . 1.251(15) yes
O26 . H261 . 0.820 no
O26 . H263 . 0.817 no
C27 . C28 . 1.537(16) yes
C27 . H271 . 0.969 no
C27 . H272 . 0.971 no
C28 . C29 . 1.527(18) yes
C28 . H281 . 0.968 no
C28 . H282 . 0.968 no
C29 . N32 . 1.482(14) yes
C29 . H291 . 0.965 no
C29 . H292 . 0.968 no
Eu31 . N32 . 2.769(9) yes
Eu31 . N35 . 2.666(9) yes
Eu31 . N38 . 2.649(9) yes
Eu31 . N41 . 2.716(10) yes
Eu31 . O47 . 2.450(8) yes
Eu31 . O51 . 2.362(8) yes
Eu31 . O55 . 2.335(9) yes
Eu31 . O56 . 2.506(9) yes
Eu31 . O106 . 2.390(8) yes
N32 . C33 . 1.490(14) yes
N32 . C43 . 1.483(15) yes
C33 . C34 . 1.523(17) yes
C33 . H331 . 0.970 no
C33 . H332 . 0.967 no
C34 . N35 . 1.479(15) yes
C34 . H341 . 0.967 no
C34 . H342 . 0.967 no
N35 . C36 . 1.482(13) yes
N35 . C44 . 1.454(15) yes
C36 . C37 . 1.525(17) yes
C36 . H361 . 0.970 no
C36 . H362 . 0.968 no
C37 . N38 . 1.507(16) yes
C37 . H371 . 0.970 no
C37 . H372 . 0.967 no
N38 . C39 . 1.474(16) yes
N38 . C48 . 1.468(15) yes
C39 . C40 . 1.51(2) yes
C39 . H391 . 0.968 no
C39 . H392 . 0.965 no
C40 . N41 . 1.494(18) yes
C40 . H401 . 0.966 no
C40 . H402 . 0.968 no
N41 . C42 . 1.448(18) yes
N41 . C52 . 1.457(18) yes
C42 . C43 . 1.540(18) yes
C42 . H421 . 0.968 no
C42 . H422 . 0.971 no
C43 . H431 . 0.963 no
C43 . H432 . 0.970 no
C44 . C45 . 1.517(16) yes
C44 . H441 . 0.965 no
C44 . H442 . 0.966 no
C45 . O46 . 1.239(14) yes
C45 . O47 . 1.261(15) yes
O46 . Eu61 . 2.432(8) yes
C48 . C49 . 1.519(17) yes
C48 . H481 . 0.966 no
C48 . H482 . 0.964 no
C49 . O50 . 1.222(16) yes
C49 . O51 . 1.280(15) yes
C52 . C53 . 1.53(2) yes
C52 . H521 . 0.968 no
C52 . H522 . 0.965 no
C53 . O54 . 1.246(17) yes
C53 . O55 . 1.251(17) yes
O56 . H561 . 0.819 no
O56 . H562 . 0.819 no
Eu61 . N62 . 2.670(10) yes
Eu61 . N65 . 2.680(11) yes
Eu61 . N68 . 2.783(10) yes
Eu61 . N71 . 2.676(9) yes
Eu61 . O77 . 2.370(9) yes
Eu61 . O81 . 2.341(10) yes
Eu61 . O85 . 2.391(8) yes
Eu61 . O103 . 2.484(9) yes
N62 . C63 . 1.483(15) yes
N62 . C73 . 1.518(16) yes
N62 . C74 . 1.481(16) yes
C63 . C64 . 1.530(19) yes
C63 . H631 . 0.970 no
C63 . H632 . 0.968 no
C64 . N65 . 1.496(17) yes
C64 . H641 . 0.967 no
C64 . H642 . 0.970 no
N65 . C66 . 1.494(16) yes
N65 . C78 . 1.474(18) yes
C66 . C67 . 1.511(18) yes
C66 . H661 . 0.968 no
C66 . H662 . 0.968 no
C67 . N68 . 1.467(13) yes
C67 . H671 . 0.971 no
C67 . H672 . 0.968 no
N68 . C69 . 1.465(16) yes
N68 . C86 . 1.520(15) yes
C69 . C70 . 1.502(16) yes
C69 . H691 . 0.968 no
C69 . H692 . 0.965 no
C70 . N71 . 1.488(14) yes
C70 . H701 . 0.966 no
C70 . H702 . 0.969 no
N71 . C72 . 1.474(15) yes
N71 . C82 . 1.485(15) yes
C72 . C73 . 1.502(17) yes
C72 . H721 . 0.968 no
C72 . H722 . 0.968 no
C73 . H731 . 0.970 no
C73 . H732 . 0.969 no
C74 . C75 . 1.501(18) yes
C74 . H741 . 0.968 no
C74 . H742 . 0.967 no
C75 . O76 . 1.219(15) yes
C75 . O77 . 1.310(15) yes
C78 . C79 . 1.49(2) yes
C78 . H781 . 0.968 no
C78 . H782 . 0.971 no
C79 . O80 . 1.23(2) yes
C79 . O81 . 1.29(2) yes
C82 . C83 . 1.519(16) yes
C82 . H821 . 0.966 no
C82 . H822 . 0.966 no
C83 . O84 . 1.278(14) yes
C83 . O85 . 1.259(14) yes
O84 . Eu91 . 2.471(8) yes
C86 . C87 . 1.514(17) yes
C86 . H861 . 0.968 no
C86 . H862 . 0.966 no
N86 . Eu91 . 2.689(9) yes
N86 . C97 . 1.457(18) yes
N86 . C98 . 1.514(16) yes
N86 . C179 . 1.504(15) yes
C87 . C88 . 1.527(18) yes
C87 . H871 . 0.970 no
C87 . H872 . 0.973 no
C88 . N122 . 1.510(15) yes
C88 . H881 . 0.970 no
C88 . H882 . 0.968 no
Eu91 . N92 . 2.665(9) yes
Eu91 . N95 . 2.667(9) yes
Eu91 . N100 . 2.714(10) yes
Eu91 . O107 . 2.407(8) yes
Eu91 . O111 . 2.370(8) yes
Eu91 . O115 . 2.355(8) yes
Eu91 . O117 . 2.462(8) yes
N92 . C93 . 1.492(16) yes
N92 . C102 . 1.482(16) yes
N92 . C104 . 1.443(16) yes
C93 . C94 . 1.501(18) yes
C93 . H931 . 0.966 no
C93 . H932 . 0.966 no
C94 . N95 . 1.473(16) yes
C94 . H941 . 0.967 no
C94 . H942 . 0.969 no
N95 . C96 . 1.473(17) yes
N95 . C108 . 1.466(17) yes
C96 . C97 . 1.524(19) yes
C96 . H961 . 0.968 no
C96 . H962 . 0.968 no
C97 . H971 . 0.970 no
C97 . H972 . 0.969 no
C98 . C99 . 1.515(18) yes
C98 . H981 . 0.973 no
C98 . H982 . 0.969 no
C99 . N100 . 1.475(16) yes
C99 . H991 . 0.965 no
C99 . H992 . 0.966 no
N100 . C101 . 1.475(17) yes
N100 . C112 . 1.440(17) yes
C101 . C102 . 1.495(19) yes
C101 . H1011 . 0.969 no
C101 . H1012 . 0.968 no
C102 . H1021 . 0.968 no
C102 . H1022 . 0.968 no
O103 . H1031 . 0.950 no
O103 . H1032 . 0.950 no
C104 . C105 . 1.495(17) yes
C104 . H1041 . 0.971 no
C104 . H1042 . 0.970 no
C105 . O106 . 1.248(14) yes
C105 . O107 . 1.259(14) yes
C108 . C109 . 1.560(18) yes
C108 . H1081 . 0.971 no
C108 . H1082 . 0.969 no
C109 . O110 . 1.236(15) yes
C109 . O111 . 1.287(16) yes
C112 . C113 . 1.52(2) yes
C112 . H1121 . 0.950 no
C112 . H1122 . 0.950 no
C113 . O114 . 1.238(18) yes
C113 . O115 . 1.241(16) yes
C179 . C178 . 1.50(2) yes
C179 . H1791 . 0.968 no
C179 . H1792 . 0.970 no
O117 . H1171 . 0.818 no
O117 . H1172 . 0.860 no
Eu121 . N122 . 2.731(10) yes
Eu121 . N125 . 2.720(10) yes
Eu121 . N128 . 2.686(9) yes
Eu121 . N131 . 2.654(9) yes
Eu121 . O137 . 2.376(10) yes
Eu121 . O141 . 2.371(8) yes
Eu121 . O145 . 2.403(9) yes
Eu121 . O146 . 2.451(9) yes
Eu121 . O166 . 2.447(9) yes
N122 . C123 . 1.481(14) yes
N122 . C133 . 1.455(15) yes
C123 . C124 . 1.514(17) yes
C123 . H1231 . 0.969 no
C123 . H1232 . 0.970 no
C124 . N125 . 1.490(15) yes
C124 . H1241 . 0.968 no
C124 . H1242 . 0.969 no
N125 . C126 . 1.502(16) yes
N125 . C134 . 1.484(16) yes
C126 . C127 . 1.47(2) yes
C126 . H1261 . 0.967 no
C126 . H1262 . 0.968 no
C127 . N128 . 1.478(15) yes
C127 . H1271 . 0.967 no
C127 . H1272 . 0.969 no
N128 . C129 . 1.482(15) yes
N128 . C138 . 1.487(14) yes
C129 . C130 . 1.519(17) yes
C129 . H1291 . 0.966 no
C129 . H1292 . 0.969 no
C130 . N131 . 1.489(14) yes
C130 . H1301 . 0.969 no
C130 . H1302 . 0.970 no
N131 . C132 . 1.487(15) yes
N131 . C142 . 1.466(15) yes
C132 . C133 . 1.513(17) yes
C132 . H1321 . 0.971 no
C132 . H1322 . 0.968 no
C133 . H1331 . 0.970 no
C133 . H1332 . 0.970 no
C134 . C135 . 1.50(2) yes
C134 . H1341 . 0.971 no
C134 . H1342 . 0.969 no
C135 . O136 . 1.215(18) yes
C135 . O137 . 1.295(18) yes
C138 . C139 . 1.502(15) yes
C138 . H1381 . 0.970 no
C138 . H1382 . 0.965 no
C139 . O140 . 1.262(13) yes
C139 . O141 . 1.261(14) yes
C142 . C143 . 1.532(19) yes
C142 . H1421 . 0.968 no
C142 . H1422 . 0.972 no
C143 . O144 . 1.234(15) yes
C143 . O145 . 1.281(17) yes
O146 . H1463 . 0.821 no
O146 . H1464 . 0.821 no
Eu151 . N152 . 2.670(10) yes
Eu151 . N155 . 2.633(11) yes
Eu151 . N158 . 2.721(11) yes
Eu151 . N161 . 2.741(11) yes
Eu151 . O167 . 2.450(7) yes
Eu151 . O171 . 2.449(9) yes
Eu151 . O175 . 2.339(11) yes
Eu151 . O176 . 2.402(12) yes
N152 . C153 . 1.471(17) yes
N152 . C163 . 1.493(17) yes
N152 . C164 . 1.475(17) yes
C153 . C154 . 1.51(2) yes
C153 . H1531 . 0.969 no
C153 . H1532 . 0.973 no
C154 . N155 . 1.509(19) yes
C154 . H1541 . 0.971 no
C154 . H1542 . 0.970 no
N155 . C156 . 1.474(16) yes
N155 . C168 . 1.501(16) yes
C156 . C157 . 1.49(2) yes
C156 . H1561 . 0.968 no
C156 . H1562 . 0.966 no
C157 . N158 . 1.516(18) yes
C157 . H1571 . 0.968 no
C157 . H1572 . 0.968 no
N158 . C159 . 1.464(19) yes
N158 . C172 . 1.48(2) yes
C159 . C160 . 1.522(19) yes
C159 . H1591 . 0.969 no
C159 . H1592 . 0.966 no
C160 . N161 . 1.485(17) yes
C160 . H1601 . 0.966 no
C160 . H1602 . 0.969 no
N161 . C162 . 1.466(19) yes
N161 . C177 . 1.486(16) yes
C162 . C163 . 1.506(19) yes
C162 . H1621 . 0.967 no
C162 . H1622 . 0.967 no
C163 . H1631 . 0.972 no
C163 . H1632 . 0.970 no
C164 . C165 . 1.515(17) yes
C164 . H1641 . 0.969 no
C164 . H1642 . 0.969 no
C165 . O166 . 1.278(14) yes
C165 . O167 . 1.247(15) yes
C168 . C169 . 1.511(19) yes
C168 . H1681 . 0.971 no
C168 . H1682 . 0.969 no
C169 . O170 . 1.224(17) yes
C169 . O171 . 1.256(17) yes
C172 . C173 . 1.49(3) yes
C172 . H1721 . 0.967 no
C172 . H1722 . 0.969 no
C173 . O174 . 1.23(2) yes
C173 . O175 . 1.257(18) yes
O176 . H1761 . 0.950 no
O176 . H1762 . 0.950 no
C177 . C178 . 1.504(19) yes
C177 . H1771 . 0.965 no
C177 . H1772 . 0.971 no
C178 . H1781 . 0.966 no
C178 . H1782 . 0.965 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
O140 2_766 Eu1 . N2 . 70.5(3) yes
O140 2_766 Eu1 . N5 . 132.7(3) yes
N2 . Eu1 . N5 . 67.4(3) yes
O140 2_766 Eu1 . N8 . 143.5(3) yes
N2 . Eu1 . N8 . 103.5(3) yes
N5 . Eu1 . N8 . 68.5(3) yes
O140 2_766 Eu1 . N11 . 77.0(3) yes
N2 . Eu1 . N11 . 66.8(3) yes
N5 . Eu1 . N11 . 104.3(3) yes
N8 . Eu1 . N11 . 68.0(3) yes
O140 2_766 Eu1 . O17 . 73.1(3) yes
N2 . Eu1 . O17 . 66.3(3) yes
N5 . Eu1 . O17 . 71.2(3) yes
N8 . Eu1 . O17 . 139.0(3) yes
N11 . Eu1 . O17 . 130.4(3) yes
O140 2_766 Eu1 . O21 . 139.1(3) yes
N2 . Eu1 . O21 . 128.5(3) yes
N5 . Eu1 . O21 . 64.0(3) yes
N8 . Eu1 . O21 . 73.6(3) yes
N11 . Eu1 . O21 . 141.4(3) yes
O140 2_766 Eu1 . O25 . 72.0(3) yes
N2 . Eu1 . O25 . 122.0(3) yes
N5 . Eu1 . O25 . 151.3(3) yes
N8 . Eu1 . O25 . 82.8(3) yes
N11 . Eu1 . O25 . 62.7(3) yes
O140 2_766 Eu1 . O26 . 76.5(3) yes
N2 . Eu1 . O26 . 136.2(3) yes
N5 . Eu1 . O26 . 123.1(3) yes
N8 . Eu1 . O26 . 120.2(3) yes
N11 . Eu1 . O26 . 131.9(3) yes
O17 . Eu1 . O21 . 82.8(3) yes
O17 . Eu1 . O25 . 137.2(3) yes
O21 . Eu1 . O25 . 108.8(3) yes
O17 . Eu1 . O26 . 77.3(3) yes
O21 . Eu1 . O26 . 66.1(3) yes
O25 . Eu1 . O26 . 71.2(3) yes
Eu1 . N2 . C3 . 111.2(7) yes
Eu1 . N2 . C13 . 110.2(7) yes
C3 . N2 . C13 . 108.9(9) yes
Eu1 . N2 . C14 . 108.3(6) yes
C3 . N2 . C14 . 110.6(9) yes
C13 . N2 . C14 . 107.6(9) yes
N2 . C3 . C4 . 111.7(9) yes
N2 . C3 . H31 . 109.2 no
C4 . C3 . H31 . 108.8 no
N2 . C3 . H32 . 108.9 no
C4 . C3 . H32 . 108.6 no
H31 . C3 . H32 . 109.6 no
C3 . C4 . N5 . 111.9(10) yes
C3 . C4 . H41 . 108.3 no
N5 . C4 . H41 . 108.7 no
C3 . C4 . H42 . 109.2 no
N5 . C4 . H42 . 109.2 no
H41 . C4 . H42 . 109.6 no
C4 . N5 . Eu1 . 111.0(7) yes
C4 . N5 . C6 . 108.9(10) yes
Eu1 . N5 . C6 . 110.1(7) yes
C4 . N5 . C18 . 110.4(10) yes
Eu1 . N5 . C18 . 107.0(7) yes
C6 . N5 . C18 . 109.3(11) yes
N5 . C6 . C7 . 114.7(11) yes
N5 . C6 . H61 . 108.1 no
C7 . C6 . H61 . 107.3 no
N5 . C6 . H62 . 108.4 no
C7 . C6 . H62 . 108.3 no
H61 . C6 . H62 . 109.9 no
C6 . C7 . N8 . 112.2(10) yes
C6 . C7 . H71 . 109.0 no
N8 . C7 . H71 . 108.7 no
C6 . C7 . H72 . 108.6 no
N8 . C7 . H72 . 108.6 no
H71 . C7 . H72 . 109.7 no
C7 . N8 . Eu1 . 109.3(7) yes
C7 . N8 . C9 . 109.8(9) yes
Eu1 . N8 . C9 . 110.0(7) yes
C7 . N8 . C27 . 111.1(9) yes
Eu1 . N8 . C27 . 103.8(6) yes
C9 . N8 . C27 . 112.7(10) yes
N8 . C9 . C10 . 112.9(10) yes
N8 . C9 . H91 . 108.2 no
C10 . C9 . H91 . 108.7 no
N8 . C9 . H92 . 108.7 no
C10 . C9 . H92 . 108.7 no
H91 . C9 . H92 . 109.6 no
C9 . C10 . N11 . 112.3(10) yes
C9 . C10 . H101 . 109.0 no
N11 . C10 . H101 . 108.9 no
C9 . C10 . H102 . 108.6 no
N11 . C10 . H102 . 108.6 no
H101 . C10 . H102 . 109.4 no
C10 . N11 . Eu1 . 109.0(7) yes
C10 . N11 . C12 . 110.3(10) yes
Eu1 . N11 . C12 . 113.4(7) yes
C10 . N11 . C22 . 106.7(10) yes
Eu1 . N11 . C22 . 105.9(7) yes
C12 . N11 . C22 . 111.3(10) yes
N11 . C12 . C13 . 111.8(10) yes
N11 . C12 . H121 . 108.9 no
C13 . C12 . H121 . 109.1 no
N11 . C12 . H122 . 108.8 no
C13 . C12 . H122 . 108.8 no
H121 . C12 . H122 . 109.4 no
N2 . C13 . C12 . 113.9(10) yes
N2 . C13 . H131 . 109.3 no
C12 . C13 . H131 . 108.7 no
N2 . C13 . H132 . 108.4 no
C12 . C13 . H132 . 107.7 no
H131 . C13 . H132 . 108.8 no
N2 . C14 . C15 . 114.5(9) yes
N2 . C14 . H141 . 108.3 no
C15 . C14 . H141 . 108.9 no
N2 . C14 . H142 . 107.9 no
C15 . C14 . H142 . 108.0 no
H141 . C14 . H142 . 109.2 no
C14 . C15 . O16 . 117.0(10) yes
C14 . C15 . O17 . 118.1(10) yes
O16 . C15 . O17 . 124.9(11) yes
C15 . O16 . Eu151 2_766 145.7(8) yes
C15 . O17 . Eu1 . 122.9(7) yes
N5 . C18 . C19 . 111.9(10) yes
N5 . C18 . H181 . 108.6 no
C19 . C18 . H181 . 108.3 no
N5 . C18 . H182 . 109.6 no
C19 . C18 . H182 . 108.8 no
H181 . C18 . H182 . 109.7 no
C18 . C19 . O20 . 118.2(10) yes
C18 . C19 . O21 . 116.8(11) yes
O20 . C19 . O21 . 125.0(12) yes
C19 . O21 . Eu1 . 126.7(8) yes
N11 . C22 . C23 . 111.1(10) yes
N11 . C22 . H221 . 108.6 no
C23 . C22 . H221 . 108.6 no
N11 . C22 . H222 . 109.3 no
C23 . C22 . H222 . 109.3 no
H221 . C22 . H222 . 109.9 no
C22 . C23 . O24 . 117.4(12) yes
C22 . C23 . O25 . 117.9(10) yes
O24 . C23 . O25 . 124.6(13) yes
C23 . O25 . Eu1 . 123.1(8) yes
Eu1 . O26 . H261 . 132.1 no
Eu1 . O26 . H263 . 137.8 no
H261 . O26 . H263 . 90.0 no
N8 . C27 . C28 . 115.4(10) yes
N8 . C27 . H271 . 108.2 no
C28 . C27 . H271 . 108.1 no
N8 . C27 . H272 . 107.7 no
C28 . C27 . H272 . 108.1 no
H271 . C27 . H272 . 109.2 no
C27 . C28 . C29 . 110.3(10) yes
C27 . C28 . H281 . 109.5 no
C29 . C28 . H281 . 109.5 no
C27 . C28 . H282 . 109.1 no
C29 . C28 . H282 . 109.1 no
H281 . C28 . H282 . 109.4 no
C28 . C29 . N32 . 116.7(9) yes
C28 . C29 . H291 . 107.3 no
N32 . C29 . H291 . 107.4 no
C28 . C29 . H292 . 107.5 no
N32 . C29 . H292 . 108.1 no
H291 . C29 . H292 . 109.7 no
N32 . Eu31 . N35 . 66.9(3) yes
N32 . Eu31 . N38 . 102.4(3) yes
N35 . Eu31 . N38 . 67.5(3) yes
N32 . Eu31 . N41 . 65.1(3) yes
N35 . Eu31 . N41 . 101.6(3) yes
N38 . Eu31 . N41 . 67.2(3) yes
N32 . Eu31 . O47 . 81.1(3) yes
N35 . Eu31 . O47 . 62.8(3) yes
N38 . Eu31 . O47 . 123.8(3) yes
N41 . Eu31 . O47 . 146.2(3) yes
N32 . Eu31 . O51 . 136.2(3) yes
N35 . Eu31 . O51 . 131.5(3) yes
N38 . Eu31 . O51 . 65.9(3) yes
N41 . Eu31 . O51 . 71.8(3) yes
O47 . Eu31 . O51 . 141.5(3) yes
N32 . Eu31 . O55 . 72.0(3) yes
N35 . Eu31 . O55 . 138.2(3) yes
N38 . Eu31 . O55 . 130.6(3) yes
N41 . Eu31 . O55 . 66.3(3) yes
O47 . Eu31 . O55 . 104.2(3) yes
N32 . Eu31 . O56 . 125.5(3) yes
N35 . Eu31 . O56 . 130.7(3) yes
N38 . Eu31 . O56 . 132.0(3) yes
N41 . Eu31 . O56 . 127.4(3) yes
O47 . Eu31 . O56 . 72.1(3) yes
N32 . Eu31 . O106 . 143.5(3) yes
N35 . Eu31 . O106 . 77.9(3) yes
N38 . Eu31 . O106 . 71.0(3) yes
N41 . Eu31 . O106 . 134.4(3) yes
O47 . Eu31 . O106 . 74.5(3) yes
O51 . Eu31 . O55 . 84.5(3) yes
O51 . Eu31 . O56 . 76.3(3) yes
O55 . Eu31 . O56 . 70.1(3) yes
O51 . Eu31 . O106 . 75.3(3) yes
O55 . Eu31 . O106 . 140.0(3) yes
O56 . Eu31 . O106 . 71.7(3) yes
C29 . N32 . Eu31 . 107.9(6) yes
C29 . N32 . C33 . 111.8(8) yes
Eu31 . N32 . C33 . 110.1(7) yes
C29 . N32 . C43 . 107.5(9) yes
Eu31 . N32 . C43 . 112.0(6) yes
C33 . N32 . C43 . 107.6(9) yes
N32 . C33 . C34 . 109.9(9) yes
N32 . C33 . H331 . 109.2 no
C34 . C33 . H331 . 109.4 no
N32 . C33 . H332 . 109.5 no
C34 . C33 . H332 . 109.3 no
H331 . C33 . H332 . 109.5 no
C33 . C34 . N35 . 113.8(8) yes
C33 . C34 . H341 . 108.3 no
N35 . C34 . H341 . 108.6 no
C33 . C34 . H342 . 108.4 no
N35 . C34 . H342 . 108.5 no
H341 . C34 . H342 . 109.2 no
C34 . N35 . Eu31 . 110.9(6) yes
C34 . N35 . C36 . 109.6(8) yes
Eu31 . N35 . C36 . 113.9(6) yes
C34 . N35 . C44 . 106.9(9) yes
Eu31 . N35 . C44 . 104.8(6) yes
C36 . N35 . C44 . 110.4(9) yes
N35 . C36 . C37 . 110.9(9) yes
N35 . C36 . H361 . 108.9 no
C37 . C36 . H361 . 109.6 no
N35 . C36 . H362 . 109.2 no
C37 . C36 . H362 . 109.1 no
H361 . C36 . H362 . 109.1 no
C36 . C37 . N38 . 112.0(10) yes
C36 . C37 . H371 . 108.6 no
N38 . C37 . H371 . 108.7 no
C36 . C37 . H372 . 108.6 no
N38 . C37 . H372 . 109.3 no
H371 . C37 . H372 . 109.6 no
C37 . N38 . Eu31 . 109.7(6) yes
C37 . N38 . C39 . 108.8(10) yes
Eu31 . N38 . C39 . 112.3(7) yes
C37 . N38 . C48 . 109.4(9) yes
Eu31 . N38 . C48 . 107.1(6) yes
C39 . N38 . C48 . 109.5(9) yes
N38 . C39 . C40 . 110.8(11) yes
N38 . C39 . H391 . 108.6 no
C40 . C39 . H391 . 108.6 no
N38 . C39 . H392 . 109.5 no
C40 . C39 . H392 . 109.5 no
H391 . C39 . H392 . 109.9 no
C39 . C40 . N41 . 111.6(9) yes
C39 . C40 . H401 . 108.7 no
N41 . C40 . H401 . 108.7 no
C39 . C40 . H402 . 109.2 no
N41 . C40 . H402 . 109.2 no
H401 . C40 . H402 . 109.3 no
C40 . N41 . Eu31 . 108.7(8) yes
C40 . N41 . C42 . 109.0(11) yes
Eu31 . N41 . C42 . 114.8(7) yes
C40 . N41 . C52 . 110.8(10) yes
Eu31 . N41 . C52 . 102.2(8) yes
C42 . N41 . C52 . 111.1(11) yes
N41 . C42 . C43 . 113.8(11) yes
N41 . C42 . H421 . 108.3 no
C43 . C42 . H421 . 108.6 no
N41 . C42 . H422 . 108.3 no
C43 . C42 . H422 . 108.1 no
H421 . C42 . H422 . 109.7 no
C42 . C43 . N32 . 111.0(10) yes
C42 . C43 . H431 . 109.0 no
N32 . C43 . H431 . 108.1 no
C42 . C43 . H432 . 109.0 no
N32 . C43 . H432 . 109.9 no
H431 . C43 . H432 . 109.7 no
N35 . C44 . C45 . 111.5(9) yes
N35 . C44 . H441 . 109.2 no
C45 . C44 . H441 . 108.8 no
N35 . C44 . H442 . 108.8 no
C45 . C44 . H442 . 109.1 no
H441 . C44 . H442 . 109.5 no
C44 . C45 . O46 . 116.8(10) yes
C44 . C45 . O47 . 117.7(10) yes
O46 . C45 . O47 . 125.6(11) yes
C45 . O46 . Eu61 . 144.1(8) yes
C45 . O47 . Eu31 . 119.4(7) yes
N38 . C48 . C49 . 115.0(10) yes
N38 . C48 . H481 . 107.4 no
C49 . C48 . H481 . 108.1 no
N38 . C48 . H482 . 108.5 no
C49 . C48 . H482 . 108.2 no
H481 . C48 . H482 . 109.6 no
C48 . C49 . O50 . 119.1(11) yes
C48 . C49 . O51 . 116.3(10) yes
O50 . C49 . O51 . 124.6(12) yes
C49 . O51 . Eu31 . 125.4(8) yes
N41 . C52 . C53 . 112.1(11) yes
N41 . C52 . H521 . 108.9 no
C53 . C52 . H521 . 108.8 no
N41 . C52 . H522 . 108.4 no
C53 . C52 . H522 . 108.8 no
H521 . C52 . H522 . 109.9 no
C52 . C53 . O54 . 119.4(14) yes
C52 . C53 . O55 . 117.0(12) yes
O54 . C53 . O55 . 123.4(14) yes
C53 . O55 . Eu31 . 125.2(9) yes
Eu31 . O56 . H561 . 125.2 no
Eu31 . O56 . H562 . 118.2 no
H561 . O56 . H562 . 87.0 no
O46 . Eu61 . N62 . 70.7(3) yes
O46 . Eu61 . N65 . 135.6(3) yes
N62 . Eu61 . N65 . 68.2(3) yes
O46 . Eu61 . N68 . 140.6(3) yes
N62 . Eu61 . N68 . 102.7(3) yes
N65 . Eu61 . N68 . 66.5(3) yes
O46 . Eu61 . N71 . 75.4(3) yes
N62 . Eu61 . N71 . 68.2(3) yes
N65 . Eu61 . N71 . 103.8(3) yes
N68 . Eu61 . N71 . 66.5(3) yes
O46 . Eu61 . O77 . 75.5(3) yes
N62 . Eu61 . O77 . 65.0(3) yes
N65 . Eu61 . O77 . 72.4(3) yes
N68 . Eu61 . O77 . 138.6(3) yes
N71 . Eu61 . O77 . 130.8(3) yes
O46 . Eu61 . O81 . 141.8(3) yes
N62 . Eu61 . O81 . 131.7(3) yes
N65 . Eu61 . O81 . 65.9(3) yes
N68 . Eu61 . O81 . 72.0(3) yes
N71 . Eu61 . O81 . 137.5(3) yes
O46 . Eu61 . O85 . 75.6(3) yes
N62 . Eu61 . O85 . 126.2(3) yes
N65 . Eu61 . O85 . 144.9(3) yes
N68 . Eu61 . O85 . 78.6(3) yes
N71 . Eu61 . O85 . 63.4(3) yes
O46 . Eu61 . O103 . 71.3(3) yes
N62 . Eu61 . O103 . 129.7(3) yes
N65 . Eu61 . O103 . 126.3(3) yes
N68 . Eu61 . O103 . 127.5(3) yes
N71 . Eu61 . O103 . 129.8(3) yes
O77 . Eu61 . O81 . 87.3(3) yes
O77 . Eu61 . O85 . 141.6(3) yes
O81 . Eu61 . O85 . 100.4(3) yes
O77 . Eu61 . O103 . 74.6(3) yes
O81 . Eu61 . O103 . 71.4(3) yes
O85 . Eu61 . O103 . 72.5(3) yes
Eu61 . N62 . C63 . 109.3(7) yes
Eu61 . N62 . C73 . 108.6(7) yes
C63 . N62 . C73 . 110.5(9) yes
Eu61 . N62 . C74 . 108.9(7) yes
C63 . N62 . C74 . 109.9(10) yes
C73 . N62 . C74 . 109.6(9) yes
N62 . C63 . C64 . 111.5(9) yes
N62 . C63 . H631 . 108.6 no
C64 . C63 . H631 . 108.6 no
N62 . C63 . H632 . 109.3 no
C64 . C63 . H632 . 109.2 no
H631 . C63 . H632 . 109.6 no
C63 . C64 . N65 . 110.2(10) yes
C63 . C64 . H641 . 109.1 no
N65 . C64 . H641 . 109.2 no
C63 . C64 . H642 . 109.5 no
N65 . C64 . H642 . 109.3 no
H641 . C64 . H642 . 109.5 no
C64 . N65 . Eu61 . 109.7(7) yes
C64 . N65 . C66 . 108.9(10) yes
Eu61 . N65 . C66 . 113.5(7) yes
C64 . N65 . C78 . 111.4(10) yes
Eu61 . N65 . C78 . 104.2(8) yes
C66 . N65 . C78 . 109.1(10) yes
N65 . C66 . C67 . 114.5(10) yes
N65 . C66 . H661 . 108.4 no
C67 . C66 . H661 . 108.4 no
N65 . C66 . H662 . 108.3 no
C67 . C66 . H662 . 108.1 no
H661 . C66 . H662 . 109.0 no
C66 . C67 . N68 . 113.1(10) yes
C66 . C67 . H671 . 108.3 no
N68 . C67 . H671 . 108.1 no
C66 . C67 . H672 . 108.9 no
N68 . C67 . H672 . 109.0 no
H671 . C67 . H672 . 109.4 no
Eu61 . N68 . C67 . 109.9(7) yes
Eu61 . N68 . C69 . 106.9(7) yes
C67 . N68 . C69 . 108.9(9) yes
Eu61 . N68 . C86 . 110.2(7) yes
C67 . N68 . C86 . 109.6(9) yes
C69 . N68 . C86 . 111.2(9) yes
N68 . C69 . C70 . 112.4(9) yes
N68 . C69 . H691 . 108.9 no
C70 . C69 . H691 . 108.5 no
N68 . C69 . H692 . 108.8 no
C70 . C69 . H692 . 108.7 no
H691 . C69 . H692 . 109.5 no
C69 . C70 . N71 . 110.5(9) yes
C69 . C70 . H701 . 109.2 no
N71 . C70 . H701 . 109.2 no
C69 . C70 . H702 . 109.2 no
N71 . C70 . H702 . 109.1 no
H701 . C70 . H702 . 109.6 no
C70 . N71 . Eu61 . 112.1(6) yes
C70 . N71 . C72 . 109.2(9) yes
Eu61 . N71 . C72 . 112.4(7) yes
C70 . N71 . C82 . 107.7(9) yes
Eu61 . N71 . C82 . 103.1(6) yes
C72 . N71 . C82 . 112.1(9) yes
N71 . C72 . C73 . 114.3(9) yes
N71 . C72 . H721 . 108.0 no
C73 . C72 . H721 . 108.2 no
N71 . C72 . H722 . 108.2 no
C73 . C72 . H722 . 108.3 no
H721 . C72 . H722 . 109.7 no
N62 . C73 . C72 . 112.9(9) yes
N62 . C73 . H731 . 108.9 no
C72 . C73 . H731 . 109.0 no
N62 . C73 . H732 . 108.3 no
C72 . C73 . H732 . 108.4 no
H731 . C73 . H732 . 109.3 no
N62 . C74 . C75 . 115.4(10) yes
N62 . C74 . H741 . 108.0 no
C75 . C74 . H741 . 107.9 no
N62 . C74 . H742 . 107.8 no
C75 . C74 . H742 . 107.9 no
H741 . C74 . H742 . 109.8 no
C74 . C75 . O76 . 119.8(11) yes
C74 . C75 . O77 . 115.8(10) yes
O76 . C75 . O77 . 124.3(12) yes
C75 . O77 . Eu61 . 126.4(8) yes
N65 . C78 . C79 . 114.2(11) yes
N65 . C78 . H781 . 107.8 no
C79 . C78 . H781 . 108.4 no
N65 . C78 . H782 . 108.4 no
C79 . C78 . H782 . 108.3 no
H781 . C78 . H782 . 109.8 no
C78 . C79 . O80 . 121.5(16) yes
C78 . C79 . O81 . 117.6(13) yes
O80 . C79 . O81 . 120.9(17) yes
C79 . O81 . Eu61 . 124.2(9) yes
N71 . C82 . C83 . 110.6(9) yes
N71 . C82 . H821 . 108.8 no
C83 . C82 . H821 . 109.5 no
N71 . C82 . H822 . 109.2 no
C83 . C82 . H822 . 109.3 no
H821 . C82 . H822 . 109.5 no
C82 . C83 . O84 . 116.2(10) yes
C82 . C83 . O85 . 118.5(10) yes
O84 . C83 . O85 . 125.4(10) yes
C83 . O84 . Eu91 . 138.6(7) yes
C83 . O85 . Eu61 . 118.8(7) yes
N68 . C86 . C87 . 114.0(10) yes
N68 . C86 . H861 . 108.0 no
C87 . C86 . H861 . 108.2 no
N68 . C86 . H862 . 108.7 no
C87 . C86 . H862 . 108.2 no
H861 . C86 . H862 . 109.8 no
Eu91 . N86 . C97 . 111.2(7) yes
Eu91 . N86 . C98 . 110.2(7) yes
C97 . N86 . C98 . 108.5(10) yes
Eu91 . N86 . C179 . 108.4(7) yes
C97 . N86 . C179 . 111.4(10) yes
C98 . N86 . C179 . 107.0(9) yes
C86 . C87 . C88 . 111.7(11) yes
C86 . C87 . H871 . 108.9 no
C88 . C87 . H871 . 108.5 no
C86 . C87 . H872 . 109.2 no
C88 . C87 . H872 . 109.1 no
H871 . C87 . H872 . 109.6 no
C87 . C88 . N122 . 113.9(10) yes
C87 . C88 . H881 . 107.9 no
N122 . C88 . H881 . 108.0 no
C87 . C88 . H882 . 108.7 no
N122 . C88 . H882 . 108.8 no
H881 . C88 . H882 . 109.4 no
N86 . Eu91 . O84 . 143.0(3) yes
N86 . Eu91 . N92 . 103.0(3) yes
O84 . Eu91 . N92 . 69.2(3) yes
N86 . Eu91 . N95 . 67.3(3) yes
O84 . Eu91 . N95 . 76.7(3) yes
N92 . Eu91 . N95 . 67.5(3) yes
N86 . Eu91 . N100 . 67.9(3) yes
O84 . Eu91 . N100 . 131.5(3) yes
N92 . Eu91 . N100 . 66.8(3) yes
N95 . Eu91 . N100 . 103.6(3) yes
N86 . Eu91 . O107 . 137.3(3) yes
O84 . Eu91 . O107 . 74.6(3) yes
N92 . Eu91 . O107 . 66.3(3) yes
N95 . Eu91 . O107 . 131.7(3) yes
N100 . Eu91 . O107 . 70.1(3) yes
N86 . Eu91 . O111 . 82.2(3) yes
O84 . Eu91 . O111 . 74.2(3) yes
N92 . Eu91 . O111 . 123.9(3) yes
N95 . Eu91 . O111 . 63.6(3) yes
N100 . Eu91 . O111 . 150.1(3) yes
N86 . Eu91 . O115 . 73.4(3) yes
O84 . Eu91 . O115 . 140.6(3) yes
N92 . Eu91 . O115 . 128.4(3) yes
N95 . Eu91 . O115 . 140.4(3) yes
N100 . Eu91 . O115 . 64.5(3) yes
N86 . Eu91 . O117 . 122.9(3) yes
O84 . Eu91 . O117 . 75.5(3) yes
N92 . Eu91 . O117 . 133.9(3) yes
N95 . Eu91 . O117 . 131.3(3) yes
N100 . Eu91 . O117 . 124.8(3) yes
O107 . Eu91 . O111 . 139.2(3) yes
O107 . Eu91 . O115 . 82.0(3) yes
O111 . Eu91 . O115 . 106.9(3) yes
O107 . Eu91 . O117 . 76.5(3) yes
O111 . Eu91 . O117 . 70.7(3) yes
O115 . Eu91 . O117 . 68.4(3) yes
Eu91 . N92 . C93 . 109.2(7) yes
Eu91 . N92 . C102 . 111.6(7) yes
C93 . N92 . C102 . 109.5(9) yes
Eu91 . N92 . C104 . 105.8(7) yes
C93 . N92 . C104 . 111.6(9) yes
C102 . N92 . C104 . 109.1(10) yes
N92 . C93 . C94 . 113.5(10) yes
N92 . C93 . H931 . 108.1 no
C94 . C93 . H931 . 108.8 no
N92 . C93 . H932 . 108.3 no
C94 . C93 . H932 . 109.0 no
H931 . C93 . H932 . 109.2 no
C93 . C94 . N95 . 112.2(10) yes
C93 . C94 . H941 . 108.8 no
N95 . C94 . H941 . 108.4 no
C93 . C94 . H942 . 108.9 no
N95 . C94 . H942 . 108.5 no
H941 . C94 . H942 . 110.0 no
C94 . N95 . Eu91 . 113.4(7) yes
C94 . N95 . C96 . 109.7(9) yes
Eu91 . N95 . C96 . 110.4(7) yes
C94 . N95 . C108 . 110.0(10) yes
Eu91 . N95 . C108 . 105.7(7) yes
C96 . N95 . C108 . 107.4(10) yes
N95 . C96 . C97 . 113.0(10) yes
N95 . C96 . H961 . 108.4 no
C97 . C96 . H961 . 108.3 no
N95 . C96 . H962 . 108.4 no
C97 . C96 . H962 . 108.9 no
H961 . C96 . H962 . 109.8 no
C96 . C97 . N86 . 111.0(10) yes
C96 . C97 . H971 . 109.4 no
N86 . C97 . H971 . 109.4 no
C96 . C97 . H972 . 109.0 no
N86 . C97 . H972 . 108.4 no
H971 . C97 . H972 . 109.5 no
N86 . C98 . C99 . 110.8(10) yes
N86 . C98 . H981 . 109.0 no
C99 . C98 . H981 . 108.6 no
N86 . C98 . H982 . 109.4 no
C99 . C98 . H982 . 109.4 no
H981 . C98 . H982 . 109.6 no
C98 . C99 . N100 . 115.6(10) yes
C98 . C99 . H991 . 108.8 no
N100 . C99 . H991 . 108.1 no
C98 . C99 . H992 . 107.6 no
N100 . C99 . H992 . 107.3 no
H991 . C99 . H992 . 109.4 no
C99 . N100 . Eu91 . 110.3(7) yes
C99 . N100 . C101 . 108.6(10) yes
Eu91 . N100 . C101 . 110.8(7) yes
C99 . N100 . C112 . 108.9(10) yes
Eu91 . N100 . C112 . 106.0(7) yes
C101 . N100 . C112 . 112.2(10) yes
N100 . C101 . C102 . 112.4(10) yes
N100 . C101 . H1011 . 108.8 no
C102 . C101 . H1011 . 108.9 no
N100 . C101 . H1012 . 108.3 no
C102 . C101 . H1012 . 108.6 no
H1011 . C101 . H1012 . 109.7 no
C101 . C102 . N92 . 112.2(10) yes
C101 . C102 . H1021 . 108.8 no
N92 . C102 . H1021 . 108.6 no
C101 . C102 . H1022 . 108.8 no
N92 . C102 . H1022 . 108.9 no
H1021 . C102 . H1022 . 109.5 no
Eu61 . O103 . H1031 . 120.1 no
Eu61 . O103 . H1032 . 119.9 no
H1031 . O103 . H1032 . 120.0 no
N92 . C104 . C105 . 117.0(10) yes
N92 . C104 . H1041 . 107.4 no
C105 . C104 . H1041 . 107.2 no
N92 . C104 . H1042 . 108.2 no
C105 . C104 . H1042 . 107.7 no
H1041 . C104 . H1042 . 109.1 no
C104 . C105 . O106 . 116.8(10) yes
C104 . C105 . O107 . 118.5(10) yes
O106 . C105 . O107 . 124.6(11) yes
C105 . O106 . Eu31 . 149.1(8) yes
C105 . O107 . Eu91 . 122.6(7) yes
N95 . C108 . C109 . 111.2(10) yes
N95 . C108 . H1081 . 109.4 no
C109 . C108 . H1081 . 109.3 no
N95 . C108 . H1082 . 108.5 no
C109 . C108 . H1082 . 109.0 no
H1081 . C108 . H1082 . 109.3 no
C108 . C109 . O110 . 118.5(12) yes
C108 . C109 . O111 . 115.8(10) yes
O110 . C109 . O111 . 125.8(12) yes
C109 . O111 . Eu91 . 120.6(7) yes
N100 . C112 . C113 . 113.2(11) yes
N100 . C112 . H1121 . 108.4 no
C113 . C112 . H1121 . 108.4 no
N100 . C112 . H1122 . 108.7 no
C113 . C112 . H1122 . 108.6 no
H1121 . C112 . H1122 . 109.5 no
C112 . C113 . O114 . 116.5(12) yes
C112 . C113 . O115 . 117.5(12) yes
O114 . C113 . O115 . 125.9(14) yes
C113 . O115 . Eu91 . 126.9(9) yes
N86 . C179 . C178 . 115.3(11) yes
N86 . C179 . H1791 . 108.1 no
C178 . C179 . H1791 . 108.0 no
N86 . C179 . H1792 . 107.7 no
C178 . C179 . H1792 . 108.0 no
H1791 . C179 . H1792 . 109.7 no
Eu91 . O117 . H1171 . 134.0 no
Eu91 . O117 . H1172 . 95.6 no
H1171 . O117 . H1172 . 120.1 no
N122 . Eu121 . N125 . 66.6(3) yes
N122 . Eu121 . N128 . 103.0(3) yes
N125 . Eu121 . N128 . 67.3(3) yes
N122 . Eu121 . N131 . 67.9(3) yes
N125 . Eu121 . N131 . 103.0(3) yes
N128 . Eu121 . N131 . 67.0(3) yes
N122 . Eu121 . O137 . 72.8(3) yes
N125 . Eu121 . O137 . 64.5(3) yes
N128 . Eu121 . O137 . 128.7(3) yes
N131 . Eu121 . O137 . 140.4(3) yes
N122 . Eu121 . O141 . 136.1(3) yes
N125 . Eu121 . O141 . 70.0(3) yes
N128 . Eu121 . O141 . 65.0(3) yes
N131 . Eu121 . O141 . 130.2(3) yes
O137 . Eu121 . O141 . 82.9(3) yes
N122 . Eu121 . O145 . 82.8(3) yes
N125 . Eu121 . O145 . 149.4(3) yes
N128 . Eu121 . O145 . 123.4(3) yes
N131 . Eu121 . O145 . 63.6(3) yes
O137 . Eu121 . O145 . 107.1(3) yes
N122 . Eu121 . O146 . 122.8(3) yes
N125 . Eu121 . O146 . 125.1(3) yes
N128 . Eu121 . O146 . 134.0(3) yes
N131 . Eu121 . O146 . 131.5(3) yes
O137 . Eu121 . O146 . 68.3(3) yes
N122 . Eu121 . O166 . 144.9(3) yes
N125 . Eu121 . O166 . 132.7(3) yes
N128 . Eu121 . O166 . 70.4(3) yes
N131 . Eu121 . O166 . 78.2(3) yes
O137 . Eu121 . O166 . 138.9(3) yes
O141 . Eu121 . O145 . 140.2(3) yes
O141 . Eu121 . O146 . 78.0(3) yes
O145 . Eu121 . O146 . 70.9(3) yes
O141 . Eu121 . O166 . 73.9(3) yes
O145 . Eu121 . O166 . 74.0(3) yes
O146 . Eu121 . O166 . 73.9(3) yes
C88 . N122 . Eu121 . 106.8(6) yes
C88 . N122 . C123 . 109.8(10) yes
Eu121 . N122 . C123 . 110.4(6) yes
C88 . N122 . C133 . 112.1(9) yes
Eu121 . N122 . C133 . 108.4(7) yes
C123 . N122 . C133 . 109.3(9) yes
N122 . C123 . C124 . 112.4(9) yes
N122 . C123 . H1231 . 109.1 no
C124 . C123 . H1231 . 109.3 no
N122 . C123 . H1232 . 108.4 no
C124 . C123 . H1232 . 108.2 no
H1231 . C123 . H1232 . 109.4 no
C123 . C124 . N125 . 113.0(10) yes
C123 . C124 . H1241 . 108.6 no
N125 . C124 . H1241 . 108.5 no
C123 . C124 . H1242 . 108.9 no
N125 . C124 . H1242 . 108.4 no
H1241 . C124 . H1242 . 109.4 no
C124 . N125 . Eu121 . 111.9(7) yes
C124 . N125 . C126 . 107.7(9) yes
Eu121 . N125 . C126 . 109.3(7) yes
C124 . N125 . C134 . 109.1(10) yes
Eu121 . N125 . C134 . 106.5(7) yes
C126 . N125 . C134 . 112.4(10) yes
N125 . C126 . C127 . 112.7(9) yes
N125 . C126 . H1261 . 108.2 no
C127 . C126 . H1261 . 108.3 no
N125 . C126 . H1262 . 109.1 no
C127 . C126 . H1262 . 108.4 no
H1261 . C126 . H1262 . 110.2 no
C126 . C127 . N128 . 113.2(9) yes
C126 . C127 . H1271 . 108.7 no
N128 . C127 . H1271 . 108.3 no
C126 . C127 . H1272 . 108.6 no
N128 . C127 . H1272 . 108.2 no
H1271 . C127 . H1272 . 109.7 no
C127 . N128 . Eu121 . 110.3(7) yes
C127 . N128 . C129 . 109.8(9) yes
Eu121 . N128 . C129 . 110.5(7) yes
C127 . N128 . C138 . 108.3(8) yes
Eu121 . N128 . C138 . 107.9(6) yes
C129 . N128 . C138 . 110.0(9) yes
N128 . C129 . C130 . 112.0(9) yes
N128 . C129 . H1291 . 108.5 no
C130 . C129 . H1291 . 108.6 no
N128 . C129 . H1292 . 109.4 no
C130 . C129 . H1292 . 108.8 no
H1291 . C129 . H1292 . 109.4 no
C129 . C130 . N131 . 112.5(9) yes
C129 . C130 . H1301 . 108.3 no
N131 . C130 . H1301 . 108.0 no
C129 . C130 . H1302 . 108.8 no
N131 . C130 . H1302 . 109.3 no
H1301 . C130 . H1302 . 109.8 no
C130 . N131 . Eu121 . 114.1(6) yes
C130 . N131 . C132 . 110.3(8) yes
Eu121 . N131 . C132 . 109.9(7) yes
C130 . N131 . C142 . 109.4(10) yes
Eu121 . N131 . C142 . 104.8(7) yes
C132 . N131 . C142 . 107.9(9) yes
N131 . C132 . C133 . 112.2(9) yes
N131 . C132 . H1321 . 108.5 no
C133 . C132 . H1321 . 108.3 no
N131 . C132 . H1322 . 109.1 no
C133 . C132 . H1322 . 109.5 no
H1321 . C132 . H1322 . 109.3 no
C132 . C133 . N122 . 112.6(9) yes
C132 . C133 . H1331 . 108.4 no
N122 . C133 . H1331 . 108.8 no
C132 . C133 . H1332 . 108.8 no
N122 . C133 . H1332 . 108.8 no
H1331 . C133 . H1332 . 109.4 no
N125 . C134 . C135 . 112.5(11) yes
N125 . C134 . H1341 . 108.6 no
C135 . C134 . H1341 . 109.0 no
N125 . C134 . H1342 . 108.1 no
C135 . C134 . H1342 . 108.9 no
H1341 . C134 . H1342 . 109.7 no
C134 . C135 . O136 . 118.9(14) yes
C134 . C135 . O137 . 116.6(12) yes
O136 . C135 . O137 . 124.4(15) yes
C135 . O137 . Eu121 . 127.3(9) yes
N128 . C138 . C139 . 113.1(9) yes
N128 . C138 . H1381 . 108.6 no
C139 . C138 . H1381 . 109.0 no
N128 . C138 . H1382 . 108.6 no
C139 . C138 . H1382 . 108.3 no
H1381 . C138 . H1382 . 109.2 no
C138 . C139 . O140 . 118.2(10) yes
C138 . C139 . O141 . 119.1(10) yes
O140 . C139 . O141 . 122.7(10) yes
C139 . O140 . Eu1 2_766 136.0(7) yes
C139 . O141 . Eu121 . 125.6(7) yes
N131 . C142 . C143 . 112.3(11) yes
N131 . C142 . H1421 . 109.2 no
C143 . C142 . H1421 . 109.0 no
N131 . C142 . H1422 . 108.6 no
C143 . C142 . H1422 . 108.2 no
H1421 . C142 . H1422 . 109.5 no
C142 . C143 . O144 . 119.2(13) yes
C142 . C143 . O145 . 116.2(10) yes
O144 . C143 . O145 . 124.5(13) yes
C143 . O145 . Eu121 . 119.3(8) yes
Eu121 . O146 . H1463 . 117.1 no
Eu121 . O146 . H1464 . 124.2 no
H1463 . O146 . H1464 . 89.7 no
O16 2_766 Eu151 . N152 . 78.4(3) yes
O16 2_766 Eu151 . N155 . 71.7(3) yes
N152 . Eu151 . N155 . 67.5(3) yes
O16 2_766 Eu151 . N158 . 134.1(3) yes
N152 . Eu151 . N158 . 102.8(3) yes
N155 . Eu151 . N158 . 67.1(4) yes
O16 2_766 Eu151 . N161 . 143.7(3) yes
N152 . Eu151 . N161 . 66.8(4) yes
N155 . Eu151 . N161 . 102.5(3) yes
N158 . Eu151 . N161 . 66.7(3) yes
O16 2_766 Eu151 . O167 . 75.6(3) yes
N152 . Eu151 . O167 . 62.8(3) yes
N155 . Eu151 . O167 . 124.5(3) yes
N158 . Eu151 . O167 . 146.3(3) yes
N161 . Eu151 . O167 . 79.6(3) yes
O16 2_766 Eu151 . O171 . 73.7(3) yes
N152 . Eu151 . O171 . 130.6(3) yes
N155 . Eu151 . O171 . 65.4(3) yes
N158 . Eu151 . O171 . 71.6(3) yes
N161 . Eu151 . O171 . 137.8(3) yes
O16 2_766 Eu151 . O175 . 138.6(3) yes
N152 . Eu151 . O175 . 139.9(4) yes
N155 . Eu151 . O175 . 128.9(3) yes
N158 . Eu151 . O175 . 64.9(4) yes
N161 . Eu151 . O175 . 73.5(4) yes
O16 2_766 Eu151 . O176 . 71.5(3) yes
N152 . Eu151 . O176 . 130.3(3) yes
N155 . Eu151 . O176 . 133.0(3) yes
N158 . Eu151 . O176 . 126.5(4) yes
N161 . Eu151 . O176 . 124.5(3) yes
O167 . Eu151 . O171 . 141.6(3) yes
O167 . Eu151 . O175 . 105.2(3) yes
O171 . Eu151 . O175 . 83.7(3) yes
O167 . Eu151 . O176 . 71.8(3) yes
O171 . Eu151 . O176 . 76.9(3) yes
O175 . Eu151 . O176 . 69.7(3) yes
Eu151 . N152 . C153 . 113.2(7) yes
Eu151 . N152 . C163 . 111.5(8) yes
C153 . N152 . C163 . 109.8(10) yes
Eu151 . N152 . C164 . 104.5(7) yes
C153 . N152 . C164 . 111.0(11) yes
C163 . N152 . C164 . 106.6(10) yes
N152 . C153 . C154 . 112.3(11) yes
N152 . C153 . H1531 . 108.9 no
C154 . C153 . H1531 . 109.1 no
N152 . C153 . H1532 . 108.2 no
C154 . C153 . H1532 . 108.7 no
H1531 . C153 . H1532 . 109.6 no
C153 . C154 . N155 . 111.5(11) yes
C153 . C154 . H1541 . 109.4 no
N155 . C154 . H1541 . 109.1 no
C153 . C154 . H1542 . 108.7 no
N155 . C154 . H1542 . 108.6 no
H1541 . C154 . H1542 . 109.5 no
C154 . N155 . Eu151 . 109.8(8) yes
C154 . N155 . C156 . 109.3(11) yes
Eu151 . N155 . C156 . 112.4(8) yes
C154 . N155 . C168 . 107.5(10) yes
Eu151 . N155 . C168 . 108.5(7) yes
C156 . N155 . C168 . 109.3(10) yes
N155 . C156 . C157 . 112.0(12) yes
N155 . C156 . H1561 . 109.0 no
C157 . C156 . H1561 . 108.8 no
N155 . C156 . H1562 . 108.7 no
C157 . C156 . H1562 . 109.1 no
H1561 . C156 . H1562 . 109.1 no
C156 . C157 . N158 . 111.2(10) yes
C156 . C157 . H1571 . 109.5 no
N158 . C157 . H1571 . 108.7 no
C156 . C157 . H1572 . 109.1 no
N158 . C157 . H1572 . 109.0 no
H1571 . C157 . H1572 . 109.4 no
C157 . N158 . Eu151 . 109.5(8) yes
C157 . N158 . C159 . 107.6(11) yes
Eu151 . N158 . C159 . 113.4(8) yes
C157 . N158 . C172 . 111.5(11) yes
Eu151 . N158 . C172 . 104.5(9) yes
C159 . N158 . C172 . 110.3(12) yes
N158 . C159 . C160 . 112.2(11) yes
N158 . C159 . H1591 . 109.1 no
C160 . C159 . H1591 . 108.6 no
N158 . C159 . H1592 . 108.7 no
C160 . C159 . H1592 . 108.6 no
H1591 . C159 . H1592 . 109.5 no
C159 . C160 . N161 . 114.5(12) yes
C159 . C160 . H1601 . 108.2 no
N161 . C160 . H1601 . 108.6 no
C159 . C160 . H1602 . 107.8 no
N161 . C160 . H1602 . 107.9 no
H1601 . C160 . H1602 . 109.9 no
C160 . N161 . Eu151 . 108.5(7) yes
C160 . N161 . C162 . 109.3(10) yes
Eu151 . N161 . C162 . 108.8(8) yes
C160 . N161 . C177 . 108.8(11) yes
Eu151 . N161 . C177 . 110.1(7) yes
C162 . N161 . C177 . 111.2(10) yes
N161 . C162 . C163 . 111.9(10) yes
N161 . C162 . H1621 . 108.8 no
C163 . C162 . H1621 . 108.3 no
N161 . C162 . H1622 . 108.9 no
C163 . C162 . H1622 . 109.1 no
H1621 . C162 . H1622 . 109.7 no
C162 . C163 . N152 . 110.8(10) yes
C162 . C163 . H1631 . 108.9 no
N152 . C163 . H1631 . 109.6 no
C162 . C163 . H1632 . 108.6 no
N152 . C163 . H1632 . 109.1 no
H1631 . C163 . H1632 . 109.8 no
N152 . C164 . C165 . 110.1(10) yes
N152 . C164 . H1641 . 109.9 no
C165 . C164 . H1641 . 109.4 no
N152 . C164 . H1642 . 108.8 no
C165 . C164 . H1642 . 109.5 no
H1641 . C164 . H1642 . 109.0 no
C164 . C165 . O166 . 116.7(11) yes
C164 . C165 . O167 . 118.7(10) yes
O166 . C165 . O167 . 124.6(11) yes
C165 . O166 . Eu121 . 141.8(8) yes
C165 . O167 . Eu151 . 120.1(7) yes
N155 . C168 . C169 . 114.5(11) yes
N155 . C168 . H1681 . 107.9 no
C169 . C168 . H1681 . 108.3 no
N155 . C168 . H1682 . 108.4 no
C169 . C168 . H1682 . 108.3 no
H1681 . C168 . H1682 . 109.4 no
C168 . C169 . O170 . 116.2(12) yes
C168 . C169 . O171 . 117.2(12) yes
O170 . C169 . O171 . 126.5(13) yes
C169 . O171 . Eu151 . 124.8(9) yes
N158 . C172 . C173 . 111.6(12) yes
N158 . C172 . H1721 . 109.0 no
C173 . C172 . H1721 . 109.0 no
N158 . C172 . H1722 . 108.8 no
C173 . C172 . H1722 . 108.9 no
H1721 . C172 . H1722 . 109.6 no
C172 . C173 . O174 . 117.7(14) yes
C172 . C173 . O175 . 119.4(14) yes
O174 . C173 . O175 . 122.9(16) yes
C173 . O175 . Eu151 . 125.6(10) yes
Eu151 . O176 . H1761 . 119.9 no
Eu151 . O176 . H1762 . 120.1 no
H1761 . O176 . H1762 . 120.0 no
N161 . C177 . C178 . 115.3(11) yes
N161 . C177 . H1771 . 107.9 no
C178 . C177 . H1771 . 107.1 no
N161 . C177 . H1772 . 108.3 no
C178 . C177 . H1772 . 108.5 no
H1771 . C177 . H1772 . 109.7 no
C177 . C178 . C179 . 114.4(13) yes
C177 . C178 . H1781 . 108.0 no
C179 . C178 . H1781 . 108.1 no
C177 . C178 . H1782 . 108.3 no
C179 . C178 . H1782 . 108.4 no
H1781 . C178 . H1782 . 109.6 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C4 . H41 . C15 . 124 0.97 2.56 3.204(19) yes
C7 . H71 . C19 . 123 0.97 2.49 3.129(19) yes
C27 . H272 . O25 . 134 0.97 2.45 3.201(19) yes
C36 . H361 . O114 4_645 169 0.97 2.50 3.457(19) yes
C39 . H391 . O114 4_645 159 0.97 2.56 3.479(19) yes
C40 . H402 . C49 . 126 0.97 2.49 3.156(19) yes
C43 . H431 . C53 . 121 0.96 2.44 3.053(19) yes
C64 . H642 . C75 . 126 0.97 2.56 3.225(19) yes
C78 . H782 . O20 . 150 0.97 2.57 3.448(19) yes
C86 . H862 . O85 . 125 0.97 2.54 3.199(19) yes
C88 . H882 . O110 . 152 0.97 2.59 3.475(19) yes
C96 . H961 . O144 . 166 0.97 2.52 3.468(19) yes
C98 . H981 . C113 . 123 0.97 2.49 3.124(19) yes
C101 . H1011 . C105 . 123 0.97 2.50 3.133(19) yes
C123 . H1231 . C135 . 123 0.97 2.48 3.115(19) yes
C126 . H1262 . C139 . 124 0.97 2.49 3.133(19) yes
C132 . H1322 . O110 . 169 0.97 2.53 3.484(19) yes
C157 . H1571 . C169 . 124 0.97 2.54 3.190(19) yes
C160 . H1601 . C173 . 123 0.97 2.49 3.121(19) yes
O56 . H561 . O107 . 129 0.82 2.21 2.798(19) yes
O117 . H1172 . C83 . 153 0.86 2.43 3.218(19) yes
O117 . H1172 . O84 . 123 0.86 2.47 3.020(19) yes
O117 . H1172 . O85 . 175 0.86 1.86 2.719(19) yes
O146 . H1463 . O167 . 151 0.82 1.98 2.724(19) yes
O176 . H1761 . O17 2_766 124 0.95 2.09 2.733(19) yes



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
1 1 2 x .
0 2 4 x .
-3 0 1 x .
1 2 1 x .
# looking for PLATON_SQD.SQF 

# SQUEEZE RESULTS (Version = 291119) 
# Note: Data are Listed for all Voids in the P1 Unit Cell 
# i.e. Centre of Gravity, Solvent Accessible Volume, 
# Recovered number of Electrons in the Void and 
# Details about the Squeezed Material 
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.001 -0.007 0.005 7948 16 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
####################################################################### 
# 
# 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_Eu-pDO3A
_database_code_depnum_ccdc_archive 'CCDC 2201933'
loop_
_audit_author_name
_audit_author_address
'Kirsten Christensen'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2022-08-17 deposited with the CCDC.	2022-12-27 downloaded from the CCDC.
;
#==============================================================================
_audit_creation_date             2022-05-30
_audit_creation_method           'CRYSTALS_ver_*****_build_8199 '

_oxford_structure_analysis_title 7626
_chemical_name_systematic        .
_chemical_melting_point          'not measured'

_cell_length_a                   10.79910(10)
_cell_length_b                   18.3916(2)
_cell_length_c                   11.20760(10)
_cell_angle_alpha                90
_cell_angle_beta                 106.5527(13)
_cell_angle_gamma                90
_cell_volume                     2133.72(4)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n '
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,-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 0.0181 0.0091 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'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 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'
Eu -8.9294 11.1857 24.6274 2.3879 19.0886 0.1942 13.7603 13.7546 2.9227
123.1740 2.5745 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
K 0.3868 1.0657 8.2186 12.7949 7.4398 0.7748 1.0519 213.1870 0.8659 41.6841
1.4228 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0727 0.0534 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'


_cell_formula_units_Z            4

# Given Formula = C17 H25 Eu1 F1 K1 N4 O6 
# Dc =      1.84 Fooo =   1176.00 Mu =    232.38 M =    591.46
# Found Formula = C17 H31 Eu1 N4 O9.00 
# Dc =      1.83 FOOO =   1184.00 Mu =    215.54 M =    587.41

_chemical_formula_sum            'C17 H31 Eu N4 O9'
_chemical_formula_moiety         'C17 H27 Eu N4 O7, 2(H2 O)'
_chemical_compound_source        .
_chemical_formula_weight         587.41


_cell_measurement_reflns_used    39523
_cell_measurement_theta_min      4.72
_cell_measurement_theta_max      76.45
_cell_measurement_temperature    150

_exptl_crystal_description       lath
_exptl_crystal_colour            clear_pale_colourless
_exptl_crystal_size_min          0.02
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_max          0.29

_exptl_crystal_density_diffrn    1.828
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1184
_exptl_absorpt_coefficient_mu    21.554

# Sheldrick geometric approximatio 0.04 0.65 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_exptl_absorpt_correction_T_min  0.02
_exptl_absorpt_correction_T_max  0.65
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  'focussing mirrors'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_cell_refinement       
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_data_reduction        
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_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            52630
_diffrn_reflns_av_unetI/netI     0.033
_reflns_number_total             4458
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_av_sigmaI/netI    0.0328
# Number of reflections with Friedels Law is 4458 
# Theoretical number of reflections is about 8961 


_diffrn_reflns_theta_min         4.767
_diffrn_reflns_theta_max         76.441
_diffrn_measured_fraction_theta_max 0.995

_diffrn_reflns_theta_full        74.912
_diffrn_measured_fraction_theta_full 0.998


_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_reflns_limit_h_min              -13
_reflns_limit_h_max              13
_reflns_limit_k_min              0
_reflns_limit_k_max              23
_reflns_limit_l_min              0
_reflns_limit_l_max              14

_oxford_diffrn_Wilson_B_factor   3.82
_oxford_diffrn_Wilson_scale      0.29

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

_refine_diff_density_min         -0.85
_refine_diff_density_max         4.10


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

# Explicitly named reflections are ALWAYS excluded from R&wR 

# The values actually used during refinement 
# These are labelled "all" for compatibility with PLATON 
_oxford_refine_reflns_threshold_expression I>-10.0\s(I)
_refine_ls_number_restraints     0
_refine_ls_number_parameters     288
_refine_ls_number_reflns         4450
_refine_ls_R_factor_ref          0.0738
_refine_ls_wR_factor_ref         0.2017
_refine_ls_goodness_of_fit_ref   1.0350
_refine_ls_shift/su_max          0.0002893
_refine_ls_shift/su_mean         0.0000296


# Computed with I/sigma = -10 
_reflns_number_all               4450
_refine_ls_R_factor_all          0.0738
_refine_ls_wR_factor_all         0.2017

# Computed with I/sigma = +2 a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                4356
_refine_ls_R_factor_gt           0.0734
_refine_ls_wR_factor_gt          0.1999


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.17P)² + 1.42P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

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

# Replace last . with number of unfound hydrogen atoms attached 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
_atom_site_attached_hydrogens
Eu1 Eu 0.61191(3) 0.819984(14) 0.22600(2) 0.0430 1.0000 Uani . . . . . .
N2 N 0.7583(5) 0.9295(3) 0.2821(6) 0.0586 1.0000 Uani . . . . . .
C3 C 0.8926(5) 0.9086(5) 0.2839(6) 0.0578 1.0000 Uani . . . . . .
C4 C 0.8967(6) 0.8575(4) 0.1804(6) 0.0630 1.0000 Uani . . . . . .
N5 N 0.8228(5) 0.7905(3) 0.1849(5) 0.0588 1.0000 Uani . . . . . .
C6 C 0.8997(6) 0.7408(4) 0.2856(6) 0.0574 1.0000 Uani . . . . . .
C7 C 0.8188(7) 0.6814(3) 0.3166(7) 0.0593 1.0000 Uani . . . . . .
N8 N 0.7102(5) 0.7122(3) 0.3577(5) 0.0583 1.0000 Uani . . . . . .
C9 C 0.7604(6) 0.7335(4) 0.4921(6) 0.0598 1.0000 Uani . . . . . .
C10 C 0.6716(6) 0.7851(4) 0.5320(6) 0.0610 1.0000 Uani . . . . . .
N11 N 0.6508(5) 0.8537(3) 0.4573(5) 0.0581 1.0000 Uani . . . . . .
C12 C 0.7643(7) 0.9015(4) 0.5000(6) 0.0610 1.0000 Uani . . . . . .
C13 C 0.7603(7) 0.9609(3) 0.4046(6) 0.0623 1.0000 Uani . . . . . .
C14 C 0.7064(7) 0.9839(4) 0.1827(6) 0.0637 1.0000 Uani . . . . . .
C15 C 0.6452(7) 0.9501(3) 0.0553(6) 0.0621 1.0000 Uani . . . . . .
O16 O 0.6376(8) 0.9903(3) -0.0345(5) 0.0862 1.0000 Uani . . . . . .
O17 O 0.6083(4) 0.8849(3) 0.0525(4) 0.0620 1.0000 Uani . . . . . .
C18 C 0.7925(6) 0.7515(4) 0.0637(6) 0.0639 1.0000 Uani . . . . . .
C19 C 0.6660(6) 0.7068(4) 0.0360(6) 0.0597 1.0000 Uani . . . . . .
O20 O 0.6532(5) 0.6550(3) -0.0336(5) 0.0721 1.0000 Uani . . . . . .
O21 O 0.5832(4) 0.7292(2) 0.0893(4) 0.0612 1.0000 Uani . . . . . .
C22 C 0.6043(6) 0.6586(4) 0.3402(7) 0.0631 1.0000 Uani . . . . . .
C23 C 0.4709(7) 0.6923(4) 0.3194(6) 0.0582 1.0000 Uani . . . . . .
O24 O 0.3829(5) 0.6547(3) 0.3359(5) 0.0687 1.0000 Uani . . . . . .
O25 O 0.4582(4) 0.7586(2) 0.2805(4) 0.0598 1.0000 Uani . . . . . .
C26 C 0.5331(6) 0.8903(4) 0.4731(6) 0.0610 1.0000 Uani . . . . . .
C27 C 0.5439(6) 0.9063(4) 0.6036(6) 0.0633 1.0000 Uani . . . . . .
C28 C 0.5629(8) 0.9178(4) 0.7109(7) 0.0697 1.0000 Uani . . . . . .
O29 O 0.4439(4) 0.8982(2) 0.1947(4) 0.0621 1.0000 Uani . . . . . .
H32 H 0.9389 0.9523 0.2759 0.0704 1.0000 Uiso R . . . . .
H31 H 0.9350 0.8856 0.3627 0.0701 1.0000 Uiso R . . . . .
H41 H 0.9865 0.8447 0.1886 0.0761 1.0000 Uiso R . . . . .
H42 H 0.8606 0.8817 0.1003 0.0758 1.0000 Uiso R . . . . .
H61 H 0.9382 0.7700 0.3603 0.0688 1.0000 Uiso R . . . . .
H62 H 0.9681 0.7181 0.2575 0.0688 1.0000 Uiso R . . . . .
H71 H 0.8717 0.6502 0.3809 0.0717 1.0000 Uiso R . . . . .
H72 H 0.7840 0.6527 0.2420 0.0719 1.0000 Uiso R . . . . .
H91 H 0.8472 0.7508 0.5145 0.0898 1.0000 Uiso R . . . . .
H92 H 0.7359 0.6878 0.5206 0.0900 1.0000 Uiso R . . . . .
H102 H 0.7108 0.7982 0.6186 0.0728 1.0000 Uiso R . . . . .
H101 H 0.5882 0.7621 0.5238 0.0729 1.0000 Uiso R . . . . .
H122 H 0.7630 0.9241 0.5786 0.0740 1.0000 Uiso R . . . . .
H121 H 0.8432 0.8733 0.5124 0.0739 1.0000 Uiso R . . . . .
H132 H 0.8378 0.9917 0.4338 0.0748 1.0000 Uiso R . . . . .
H131 H 0.6827 0.9903 0.3934 0.0747 1.0000 Uiso R . . . . .
H141 H 0.7755 1.0149 0.1753 0.0768 1.0000 Uiso R . . . . .
H142 H 0.6415 1.0127 0.2047 0.0770 1.0000 Uiso R . . . . .
H181 H 0.7838 0.7872 -0.0017 0.0769 1.0000 Uiso R . . . . .
H182 H 0.8628 0.7183 0.0638 0.0768 1.0000 Uiso R . . . . .
H221 H 0.6228 0.6273 0.4128 0.0759 1.0000 Uiso R . . . . .
H222 H 0.6023 0.6300 0.2664 0.0756 1.0000 Uiso R . . . . .
H261 H 0.5223 0.9354 0.4280 0.0738 1.0000 Uiso R . . . . .
H262 H 0.4578 0.8596 0.4396 0.0740 1.0000 Uiso R . . . . .
H291 H 0.4400 0.9265 0.1364 0.0940 1.0000 Uiso R . . . . .
H292 H 0.3755 0.8899 0.2130 0.0940 1.0000 Uiso R . . . . .
H281 H 0.5758 0.9276 0.7955 0.0851 1.0000 Uiso R . . . . .
O31 O 0.2317(10) 0.8960(10) 0.2624(17) 0.0954 0.84(4) Uani . . P 1 1 .
O131 O 0.255(6) 0.926(5) 0.312(8) 0.0954 0.16(4) Uani . . P 1 2 .
O132 O 0.427(2) 0.5065(11) 0.3632(19) 0.0713 0.43(2) Uani . . P 2 2 .
O133 O 0.3884(15) 0.5114(8) 0.3931(14) 0.0713 0.57(2) Uani . . P 2 1 .
H1311 H 0.2200 0.9008 0.3687 0.1129 0.16(4) Uiso R . P 1 2 .
H311 H 0.2059 0.8792 0.3318 0.1129 0.84(4) Uiso R . P 1 1 .
H1321 H 0.4115 0.5574 0.3536 0.0848 0.43(2) Uiso R . P 2 2 .
H1331 H 0.3863 0.5617 0.3730 0.0848 0.57(2) Uiso R . P 2 1 .
H1332 H 0.4486 0.5054 0.4729 0.0848 0.57(2) Uiso R . P 2 1 .
H1322 H 0.4870 0.5005 0.4429 0.0848 0.43(2) Uiso R . P 2 2 .
H1312 H 0.2075 0.9571 0.2467 0.1129 0.16(4) Uiso R . P 1 2 .
H312 H 0.1779 0.9343 0.2198 0.1129 0.84(4) Uiso R . P 1 1 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          2.12(4)
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
Eu1 . N2 . 2.527(5) yes
Eu1 . N5 . 2.508(5) yes
Eu1 . N8 . 2.519(5) yes
Eu1 . N11 . 2.581(5) yes
Eu1 . O17 . 2.272(4) yes
Eu1 . O21 . 2.227(4) yes
Eu1 . O25 . 2.232(4) yes
Eu1 . O29 . 2.263(4) yes
N2 . C3 . 1.496(7) yes
N2 . C13 . 1.483(9) yes
N2 . C14 . 1.482(9) yes
C3 . C4 . 1.503(10) yes
C3 . H32 . 0.964 no
C3 . H31 . 0.968 no
C4 . N5 . 1.475(9) yes
C4 . H41 . 0.976 no
C4 . H42 . 0.979 no
N5 . C6 . 1.505(8) yes
N5 . C18 . 1.488(8) yes
C6 . C7 . 1.500(10) yes
C6 . H61 . 0.981 no
C6 . H62 . 0.975 no
C7 . N8 . 1.489(9) yes
C7 . H71 . 0.970 no
C7 . H72 . 0.969 no
N8 . C9 . 1.500(8) yes
N8 . C22 . 1.480(8) yes
C9 . C10 . 1.506(9) yes
C9 . H91 . 0.954 no
C9 . H92 . 0.962 no
C10 . N11 . 1.495(8) yes
C10 . H102 . 0.972 no
C10 . H101 . 0.975 no
N11 . C12 . 1.473(8) yes
N11 . C26 . 1.493(8) yes
C12 . C13 . 1.520(10) yes
C12 . H122 . 0.978 no
C12 . H121 . 0.974 no
C13 . H132 . 0.985 no
C13 . H131 . 0.975 no
C14 . C15 . 1.524(10) yes
C14 . H141 . 0.961 no
C14 . H142 . 0.966 no
C15 . O16 . 1.232(8) yes
C15 . O17 . 1.263(8) yes
C18 . C19 . 1.549(10) yes
C18 . H181 . 0.968 no
C18 . H182 . 0.975 no
C19 . O20 . 1.215(9) yes
C19 . O21 . 1.276(8) yes
C22 . C23 . 1.524(10) yes
C22 . H221 . 0.970 no
C22 . H222 . 0.975 no
C23 . O24 . 1.232(8) yes
C23 . O25 . 1.289(8) yes
C26 . C27 . 1.463(9) yes
C26 . H261 . 0.962 no
C26 . H262 . 0.973 no
C27 . C28 . 1.180(10) yes
C28 . H281 . 0.936 no
O29 . H291 . 0.828 no
O29 . H292 . 0.835 no
O31 . H311 . 0.950 no
O31 . H312 . 0.950 no
O131 . H1311 . 0.950 no
O131 . H1312 . 0.950 no
O132 . H1321 . 0.950 no
O132 . H1322 . 0.950 no
O133 . H1331 . 0.950 no
O133 . H1332 . 0.950 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
N2 . Eu1 . N5 . 71.43(17) yes
N2 . Eu1 . N8 . 110.65(17) yes
N5 . Eu1 . N8 . 71.62(17) yes
N2 . Eu1 . N11 . 69.35(18) yes
N5 . Eu1 . N11 . 109.87(16) yes
N8 . Eu1 . N11 . 71.30(16) yes
N2 . Eu1 . O17 . 69.59(18) yes
N5 . Eu1 . O17 . 75.60(16) yes
N8 . Eu1 . O17 . 144.74(17) yes
N11 . Eu1 . O17 . 133.77(16) yes
N2 . Eu1 . O21 . 136.35(18) yes
N5 . Eu1 . O21 . 70.59(17) yes
N8 . Eu1 . O21 . 76.45(16) yes
N11 . Eu1 . O21 . 145.26(16) yes
O17 . Eu1 . O21 . 80.80(16) yes
N2 . Eu1 . O25 . 142.79(17) yes
N5 . Eu1 . O25 . 136.57(16) yes
N8 . Eu1 . O25 . 70.34(16) yes
N11 . Eu1 . O25 . 76.55(16) yes
O17 . Eu1 . O25 . 131.84(16) yes
N2 . Eu1 . O29 . 87.06(16) yes
N5 . Eu1 . O29 . 146.99(17) yes
N8 . Eu1 . O29 . 140.95(17) yes
N11 . Eu1 . O29 . 84.09(16) yes
O17 . Eu1 . O29 . 73.50(16) yes
O21 . Eu1 . O25 . 80.80(17) yes
O21 . Eu1 . O29 . 114.93(16) yes
O25 . Eu1 . O29 . 74.81(16) yes
Eu1 . N2 . C3 . 109.5(4) yes
Eu1 . N2 . C13 . 112.6(4) yes
C3 . N2 . C13 . 109.2(5) yes
Eu1 . N2 . C14 . 106.0(4) yes
C3 . N2 . C14 . 109.9(5) yes
C13 . N2 . C14 . 109.6(5) yes
N2 . C3 . C4 . 113.1(5) yes
N2 . C3 . H32 . 108.1 no
C4 . C3 . H32 . 108.7 no
N2 . C3 . H31 . 109.2 no
C4 . C3 . H31 . 108.7 no
H32 . C3 . H31 . 109.0 no
C3 . C4 . N5 . 111.1(5) yes
C3 . C4 . H41 . 108.9 no
N5 . C4 . H41 . 109.2 no
C3 . C4 . H42 . 109.4 no
N5 . C4 . H42 . 109.5 no
H41 . C4 . H42 . 108.7 no
C4 . N5 . Eu1 . 110.8(4) yes
C4 . N5 . C6 . 110.1(5) yes
Eu1 . N5 . C6 . 109.2(4) yes
C4 . N5 . C18 . 110.6(5) yes
Eu1 . N5 . C18 . 107.3(4) yes
C6 . N5 . C18 . 108.8(5) yes
N5 . C6 . C7 . 112.5(5) yes
N5 . C6 . H61 . 108.5 no
C7 . C6 . H61 . 109.5 no
N5 . C6 . H62 . 109.0 no
C7 . C6 . H62 . 107.9 no
H61 . C6 . H62 . 109.5 no
C6 . C7 . N8 . 110.9(5) yes
C6 . C7 . H71 . 110.2 no
N8 . C7 . H71 . 110.1 no
C6 . C7 . H72 . 107.8 no
N8 . C7 . H72 . 109.1 no
H71 . C7 . H72 . 108.6 no
C7 . N8 . Eu1 . 110.8(4) yes
C7 . N8 . C9 . 108.6(5) yes
Eu1 . N8 . C9 . 110.8(4) yes
C7 . N8 . C22 . 110.7(5) yes
Eu1 . N8 . C22 . 105.4(4) yes
C9 . N8 . C22 . 110.6(5) yes
N8 . C9 . C10 . 112.6(5) yes
N8 . C9 . H91 . 113.5 no
C10 . C9 . H91 . 111.9 no
N8 . C9 . H92 . 92.9 no
C10 . C9 . H92 . 101.1 no
H91 . C9 . H92 . 123.2 no
C9 . C10 . N11 . 111.9(5) yes
C9 . C10 . H102 . 108.6 no
N11 . C10 . H102 . 107.6 no
C9 . C10 . H101 . 110.4 no
N11 . C10 . H101 . 109.0 no
H102 . C10 . H101 . 109.3 no
C10 . N11 . Eu1 . 108.4(4) yes
C10 . N11 . C12 . 110.1(5) yes
Eu1 . N11 . C12 . 110.6(4) yes
C10 . N11 . C26 . 108.1(5) yes
Eu1 . N11 . C26 . 109.1(4) yes
C12 . N11 . C26 . 110.5(5) yes
N11 . C12 . C13 . 110.3(5) yes
N11 . C12 . H122 . 108.8 no
C13 . C12 . H122 . 109.0 no
N11 . C12 . H121 . 109.9 no
C13 . C12 . H121 . 109.4 no
H122 . C12 . H121 . 109.5 no
C12 . C13 . N2 . 111.2(5) yes
C12 . C13 . H132 . 109.1 no
N2 . C13 . H132 . 108.6 no
C12 . C13 . H131 . 109.8 no
N2 . C13 . H131 . 108.1 no
H132 . C13 . H131 . 110.0 no
N2 . C14 . C15 . 113.6(5) yes
N2 . C14 . H141 . 109.2 no
C15 . C14 . H141 . 107.5 no
N2 . C14 . H142 . 108.9 no
C15 . C14 . H142 . 108.1 no
H141 . C14 . H142 . 109.5 no
C14 . C15 . O16 . 115.6(6) yes
C14 . C15 . O17 . 117.4(6) yes
O16 . C15 . O17 . 127.0(7) yes
C15 . O17 . Eu1 . 123.3(4) yes
N5 . C18 . C19 . 113.0(5) yes
N5 . C18 . H181 . 108.2 no
C19 . C18 . H181 . 108.5 no
N5 . C18 . H182 . 109.5 no
C19 . C18 . H182 . 108.0 no
H181 . C18 . H182 . 109.6 no
C18 . C19 . O20 . 118.5(6) yes
C18 . C19 . O21 . 115.6(5) yes
O20 . C19 . O21 . 125.9(6) yes
C19 . O21 . Eu1 . 125.7(4) yes
N8 . C22 . C23 . 114.2(5) yes
N8 . C22 . H221 . 108.5 no
C23 . C22 . H221 . 109.2 no
N8 . C22 . H222 . 107.5 no
C23 . C22 . H222 . 107.3 no
H221 . C22 . H222 . 110.0 no
C22 . C23 . O24 . 119.0(6) yes
C22 . C23 . O25 . 116.2(6) yes
O24 . C23 . O25 . 124.7(7) yes
C23 . O25 . Eu1 . 123.7(4) yes
N11 . C26 . C27 . 112.4(5) yes
N11 . C26 . H261 . 107.9 no
C27 . C26 . H261 . 108.4 no
N11 . C26 . H262 . 109.8 no
C27 . C26 . H262 . 108.8 no
H261 . C26 . H262 . 109.5 no
C26 . C27 . C28 . 174.6(7) yes
C27 . C28 . H281 . 178.5 no
Eu1 . O29 . H291 . 112.4 no
Eu1 . O29 . H292 . 125.0 no
H291 . O29 . H292 . 117.3 no
H311 . O31 . H312 . 111.8 no
H1311 . O131 . H1312 . 125.6 no
H1321 . O132 . H1322 . 105.8 no
H1331 . O133 . H1332 . 107.5 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C3 . H31 . O20 3_565 135 0.97 2.43 3.192(10) yes
C4 . H42 . C15 . 120 0.98 2.57 3.175(10) yes
C6 . H61 . O21 3_565 147 0.98 2.60 3.461(10) yes
C7 . H72 . C19 . 123 0.97 2.50 3.142(10) yes
C9 . H91 . O21 3_565 168 0.95 2.47 3.412(10) yes
C18 . H181 . O24 3_564 147 0.97 2.59 3.444(10) yes
C26 . H262 . O25 . 121 0.97 2.58 3.191(10) yes
O29 . H291 . O16 2_675 151 0.83 1.95 2.703(10) yes
O29 . H292 . O31 . 166 0.84 1.79 2.611(10) yes
O29 . H292 . O131 . 145 0.84 2.05 2.775(10) yes
C28 . H281 . O16 1_556 156 0.94 2.16 3.043(10) yes
O131 . H1311 . O20 3_465 175 0.95 1.80 2.742(10) yes
O31 . H311 . O20 3_465 179 0.95 1.87 2.817(10) yes
O131 . H311 . O20 3_465 136 1.07 1.87 2.742(10) yes
O132 . H1321 . O24 . 180 0.95 1.82 2.768(10) yes
O133 . H1321 . O24 . 144 1.02 1.82 2.708(10) yes
O132 . H1331 . O24 . 147 1.12 1.76 2.768(10) yes
O133 . H1331 . O24 . 180 0.95 1.76 2.708(10) yes
O132 . H1332 . O132 2_666 149 1.18 1.96 3.033(10) yes
O133 . H1332 . O132 2_666 180 0.95 1.96 2.906(10) yes
O132 . H1332 . O133 2_666 131 1.18 1.99 2.906(10) yes
O133 . H1332 . O133 2_666 162 0.95 1.99 2.904(10) yes
O132 . H1322 . O132 2_666 163 0.95 2.11 3.033(10) yes
O133 . H1322 . O132 2_666 129 1.07 2.11 2.906(10) yes
O132 . H1322 . O133 2_666 180 0.95 1.96 2.906(10) yes
O133 . H1322 . O133 2_666 146 1.07 1.96 2.904(10) yes
O31 . H1312 . O132 4_555 133 1.16 1.85 2.770(10) yes
O131 . H1312 . O132 4_555 162 0.95 1.85 2.771(10) yes
O31 . H1312 . O133 4_555 133 1.16 1.90 2.817(10) yes
O131 . H1312 . O133 4_555 175 0.95 1.90 2.845(10) yes
O31 . H312 . O132 4_555 179 0.95 1.82 2.770(10) yes
O131 . H312 . O132 4_555 138 1.13 1.82 2.771(10) yes
O31 . H312 . O133 4_555 161 0.95 1.90 2.817(10) yes
O131 . H312 . O133 4_555 138 1.13 1.90 2.845(10) yes



_refine_special_details          
;
?
  Reflections are selected by the following conditions :-
;

# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
6 6 0 x .
-5 6 1 x .
0 2 0 x .
1 1 0 x .
-1 0 1 x .
1 0 1 x .
-1 1 1 x .
0 2 1 x .
