# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_bbd511
_audit_block_doi                 10.5517/ccdc.csd.cc1j0wl0
_database_code_depnum_ccdc_archive 'CCDC 1401032'
_audit_update_record             
;
2015-05-15 deposited with the CCDC.
2018-05-16 downloaded from the CCDC.
;

_audit_creation_date             2014-11-19T15:48:14-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C78 H53 Eu N2 O9'
_chemical_formula_moiety         'C78 H53 Eu N2 O9'
_chemical_formula_weight         1314.18

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5972(3)
_cell_length_b                   13.5765(3)
_cell_length_c                   21.3722(5)
_cell_angle_alpha                93.095(2)
_cell_angle_beta                 102.252(2)
_cell_angle_gamma                95.526(2)
_cell_volume                     2982.11(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    32622
_cell_measurement_theta_min      2.373
_cell_measurement_theta_max      32.49

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       rod
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_F_000             1340
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0493
0 1 0 0.0725
0 0 1 0.0741
0 0 -1 0.0435
1 0 0 0.0893
-1 0 0 0.2124


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.117
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
       CrysAlisPro, Agilent Technologies,
Analytical numeric absorption correction using a multifaceted crystal
               model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)

;
_exptl_absorpt_correction_T_min  0.768
_exptl_absorpt_correction_T_max  0.892

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4738
_diffrn_orient_matrix_ub_11      0.0193871
_diffrn_orient_matrix_ub_12      0.0447722
_diffrn_orient_matrix_ub_13      0.019863
_diffrn_orient_matrix_ub_21      0.0115544
_diffrn_orient_matrix_ub_22      -0.0275779
_diffrn_orient_matrix_ub_23      0.0275054
_diffrn_orient_matrix_ub_31      0.0650691
_diffrn_orient_matrix_ub_32      -0.0023034
_diffrn_orient_matrix_ub_33      -0.0029035
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_number            64852
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.354
_diffrn_reflns_theta_max         32.732
_diffrn_reflns_theta_full        31
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.913
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.913
_reflns_number_total             20096
_reflns_number_gt                18011
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_cell_refinement       
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction        
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_molecular_graphics    'Diamond (Brandenburg, K., (1999)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0249P)²+1.1618P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         20096
_refine_ls_number_parameters     811
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0287
_refine_ls_wR_factor_ref         0.0633
_refine_ls_wR_factor_gt          0.0605
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.874
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.087

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.63091(2) 0.63600(2) 0.20970(2) 0.01000(2) Uani 1 d . .
C11 C 0.70860(15) 0.86748(11) 0.13050(7) 0.0130(3) Uani 1 d . .
O11 O 0.53731(10) 0.76846(8) 0.16044(5) 0.0144(2) Uani 1 d . .
C110 C 0.58193(15) 0.85009(11) 0.14298(7) 0.0124(3) Uani 1 d . .
C111 C 0.49059(15) 0.92817(11) 0.13864(8) 0.0156(3) Uani 1 d . .
C112 C 0.42769(18) 0.94144(14) 0.18882(9) 0.0240(4) Uani 1 d . .
H112 H 0.4479 0.9047 0.2255 0.029 Uiso 1 calc . .
C113 C 0.3355(2) 1.00814(15) 0.18559(11) 0.0345(5) Uani 1 d . .
H113 H 0.2944 1.0183 0.2205 0.041 Uiso 1 calc . .
C114 C 0.30380(19) 1.05978(14) 0.13147(12) 0.0366(5) Uani 1 d . .
H114 H 0.2404 1.1051 0.1291 0.044 Uiso 1 calc . .
C115 C 0.36385(18) 1.04573(14) 0.08083(12) 0.0336(5) Uani 1 d . .
H115 H 0.3404 1.0806 0.0435 0.04 Uiso 1 calc . .
C116 C 0.45866(17) 0.98069(13) 0.08420(9) 0.0233(4) Uani 1 d . .
H116 H 0.5012 0.9722 0.0497 0.028 Uiso 1 calc . .
O12 O 0.75083(10) 0.69851(8) 0.13569(5) 0.0135(2) Uani 1 d . .
C120 C 0.78459(15) 0.78705(11) 0.12577(7) 0.0122(3) Uani 1 d . .
C121 C 0.91065(15) 0.80296(11) 0.10444(8) 0.0146(3) Uani 1 d . .
C122 C 1.01265(16) 0.75172(12) 0.13418(9) 0.0204(3) Uani 1 d . .
H122 H 1.001 0.7099 0.1672 0.024 Uiso 1 calc . .
C123 C 1.13074(18) 0.76165(14) 0.11568(10) 0.0272(4) Uani 1 d . .
H123 H 1.2006 0.7284 0.137 0.033 Uiso 1 calc . .
C124 C 1.14699(18) 0.82024(14) 0.06596(10) 0.0268(4) Uani 1 d . .
H124 H 1.2275 0.8262 0.0529 0.032 Uiso 1 calc . .
C125 C 1.04574(17) 0.86997(13) 0.03536(9) 0.0229(4) Uani 1 d . .
H125 H 1.0567 0.9092 0.001 0.027 Uiso 1 calc . .
C126 C 0.92796(16) 0.86263(12) 0.05486(8) 0.0177(3) Uani 1 d . .
H126 H 0.8595 0.8981 0.0345 0.021 Uiso 1 calc . .
O13 O 0.73282(12) 1.02944(9) 0.09055(6) 0.0244(3) Uani 1 d . .
C130 C 0.77140(16) 0.97171(11) 0.13079(8) 0.0169(3) Uani 1 d . .
C131 C 0.88483(16) 1.00573(12) 0.18501(9) 0.0181(3) Uani 1 d . .
C132 C 0.90502(17) 0.95988(13) 0.24265(9) 0.0207(3) Uani 1 d . .
H132 H 0.8492 0.9028 0.2471 0.025 Uiso 1 calc . .
C133 C 1.00609(18) 0.99714(14) 0.29342(9) 0.0257(4) Uani 1 d . .
H133 H 1.0187 0.9662 0.3327 0.031 Uiso 1 calc . .
C134 C 1.08869(18) 1.07960(15) 0.28673(10) 0.0288(4) Uani 1 d . .
H134 H 1.1582 1.1047 0.3215 0.035 Uiso 1 calc . .
C135 C 1.07031(17) 1.12577(14) 0.22938(10) 0.0275(4) Uani 1 d . .
H135 H 1.1268 1.1825 0.2251 0.033 Uiso 1 calc . .
C136 C 0.96935(17) 1.08864(12) 0.17862(10) 0.0230(4) Uani 1 d . .
H136 H 0.9574 1.1196 0.1393 0.028 Uiso 1 calc . .
C21 C 0.87729(15) 0.75770(12) 0.35829(8) 0.0151(3) Uani 1 d . .
O21 O 0.85084(11) 0.66045(9) 0.25991(5) 0.0170(2) Uani 1 d . .
C210 C 0.92233(15) 0.70067(11) 0.31158(7) 0.0138(3) Uani 1 d . .
C211 C 1.06121(15) 0.67980(12) 0.32163(7) 0.0146(3) Uani 1 d . .
C212 C 1.15794(17) 0.75096(14) 0.31310(9) 0.0241(4) Uani 1 d . .
H212 H 1.1379 0.8161 0.3041 0.029 Uiso 1 calc . .
C213 C 1.28409(17) 0.72718(15) 0.31769(9) 0.0262(4) Uani 1 d . .
H213 H 1.3498 0.7759 0.3113 0.031 Uiso 1 calc . .
C214 C 1.31414(16) 0.63258(13) 0.33163(8) 0.0206(3) Uani 1 d . .
H214 H 1.401 0.6171 0.336 0.025 Uiso 1 calc . .
C215 C 1.21838(17) 0.56107(13) 0.33918(9) 0.0224(3) Uani 1 d . .
H215 H 1.2388 0.4958 0.3478 0.027 Uiso 1 calc . .
C216 C 1.09178(16) 0.58431(13) 0.33415(8) 0.0203(3) Uani 1 d . .
H216 H 1.0258 0.5348 0.3393 0.024 Uiso 1 calc . .
O22 O 0.65996(11) 0.75527(8) 0.29799(5) 0.0173(2) Uani 1 d . .
C220 C 0.74727(15) 0.78127(11) 0.34829(8) 0.0146(3) Uani 1 d . .
C221 C 0.70803(16) 0.84182(12) 0.40025(8) 0.0157(3) Uani 1 d . .
C222 C 0.59531(17) 0.80886(13) 0.41981(9) 0.0225(3) Uani 1 d . .
H222 H 0.5413 0.7523 0.3977 0.027 Uiso 1 calc . .
C223 C 0.56073(19) 0.85768(14) 0.47137(10) 0.0287(4) Uani 1 d . .
H223 H 0.4839 0.8342 0.4846 0.034 Uiso 1 calc . .
C224 C 0.6385(2) 0.94052(14) 0.50341(9) 0.0270(4) Uani 1 d . .
H224 H 0.6164 0.9728 0.5395 0.032 Uiso 1 calc . .
C225 C 0.74781(19) 0.97632(13) 0.48317(9) 0.0248(4) Uani 1 d . .
H225 H 0.7991 1.0347 0.5044 0.03 Uiso 1 calc . .
C226 C 0.78358(17) 0.92727(12) 0.43169(8) 0.0204(3) Uani 1 d . .
H226 H 0.8594 0.952 0.418 0.025 Uiso 1 calc . .
O23 O 1.07339(12) 0.83912(10) 0.42357(6) 0.0261(3) Uani 1 d . .
C230 C 0.97055(16) 0.78808(12) 0.42120(8) 0.0176(3) Uani 1 d . .
C231 C 0.93971(16) 0.75145(12) 0.48160(8) 0.0188(3) Uani 1 d . .
C232 C 0.85069(17) 0.66879(13) 0.48087(9) 0.0226(3) Uani 1 d . .
H232 H 0.8042 0.6358 0.4411 0.027 Uiso 1 calc . .
C233 C 0.8298(2) 0.63442(16) 0.53865(10) 0.0306(4) Uani 1 d . .
H233 H 0.7691 0.578 0.5382 0.037 Uiso 1 calc . .
C234 C 0.8977(2) 0.68268(16) 0.59684(10) 0.0324(4) Uani 1 d . .
H234 H 0.8825 0.6597 0.6361 0.039 Uiso 1 calc . .
C235 C 0.9868(2) 0.76374(15) 0.59766(10) 0.0318(4) Uani 1 d . .
H235 H 1.0338 0.7961 0.6375 0.038 Uiso 1 calc . .
C236 C 1.0083(2) 0.79841(14) 0.54051(9) 0.0267(4) Uani 1 d . .
H236 H 1.07 0.8544 0.5414 0.032 Uiso 1 calc . .
C31 C 0.45175(15) 0.42405(11) 0.27547(7) 0.0135(3) Uani 1 d . .
O31 O 0.64815(11) 0.53394(8) 0.29839(5) 0.0162(2) Uani 1 d . .
C310 C 0.57502(15) 0.46573(11) 0.31431(7) 0.0134(3) Uani 1 d . .
C311 C 0.62028(16) 0.42971(11) 0.37935(8) 0.0159(3) Uani 1 d . .
C312 C 0.75093(18) 0.41829(14) 0.40035(9) 0.0234(4) Uani 1 d . .
H312 H 0.8103 0.4342 0.3738 0.028 Uiso 1 calc . .
C313 C 0.7947(2) 0.38351(16) 0.46023(9) 0.0322(5) Uani 1 d . .
H313 H 0.8839 0.375 0.4744 0.039 Uiso 1 calc . .
C314 C 0.7090(2) 0.36121(15) 0.49928(9) 0.0324(5) Uani 1 d . .
H314 H 0.7389 0.3349 0.5394 0.039 Uiso 1 calc . .
C315 C 0.5801(2) 0.37708(14) 0.48013(9) 0.0276(4) Uani 1 d . .
H315 H 0.5222 0.365 0.508 0.033 Uiso 1 calc . .
C316 C 0.53521(18) 0.41089(13) 0.41988(8) 0.0206(3) Uani 1 d . .
H316 H 0.4464 0.4211 0.4064 0.025 Uiso 1 calc . .
O32 O 0.42479(10) 0.56895(8) 0.21923(5) 0.0138(2) Uani 1 d . .
C320 C 0.38483(14) 0.47993(11) 0.22737(7) 0.0127(3) Uani 1 d . .
C321 C 0.26202(15) 0.43770(11) 0.18109(7) 0.0139(3) Uani 1 d . .
C322 C 0.16312(16) 0.49867(13) 0.16396(8) 0.0182(3) Uani 1 d . .
H322 H 0.1702 0.5629 0.1852 0.022 Uiso 1 calc . .
C323 C 0.05433(16) 0.46533(14) 0.11593(9) 0.0232(4) Uani 1 d . .
H323 H -0.0134 0.5065 0.1048 0.028 Uiso 1 calc . .
C324 C 0.04459(17) 0.37214(14) 0.08432(9) 0.0243(4) Uani 1 d . .
H324 H -0.0293 0.3499 0.0512 0.029 Uiso 1 calc . .
C325 C 0.14236(17) 0.31129(13) 0.10096(8) 0.0211(3) Uani 1 d . .
H325 H 0.1354 0.2475 0.0791 0.025 Uiso 1 calc . .
C326 C 0.25092(16) 0.34355(12) 0.14962(8) 0.0173(3) Uani 1 d . .
H326 H 0.3173 0.3014 0.1613 0.021 Uiso 1 calc . .
O33 O 0.27977(12) 0.31077(9) 0.29386(6) 0.0206(2) Uani 1 d . .
C330 C 0.39375(16) 0.32610(12) 0.29006(7) 0.0159(3) Uani 1 d . .
C331 C 0.47934(16) 0.24374(12) 0.29884(8) 0.0176(3) Uani 1 d . .
C332 C 0.57576(17) 0.23661(13) 0.26422(8) 0.0210(3) Uani 1 d . .
H332 H 0.5895 0.2855 0.2355 0.025 Uiso 1 calc . .
C333 C 0.65234(19) 0.15836(14) 0.27128(10) 0.0264(4) Uani 1 d . .
H333 H 0.7169 0.1533 0.2469 0.032 Uiso 1 calc . .
C334 C 0.6341(2) 0.08806(14) 0.31391(10) 0.0301(4) Uani 1 d . .
H334 H 0.6868 0.035 0.3191 0.036 Uiso 1 calc . .
C335 C 0.5386(2) 0.09489(14) 0.34915(10) 0.0292(4) Uani 1 d . .
H335 H 0.527 0.047 0.3788 0.035 Uiso 1 calc . .
C336 C 0.46028(18) 0.17149(13) 0.34108(9) 0.0226(3) Uani 1 d . .
H336 H 0.3935 0.1748 0.3643 0.027 Uiso 1 calc . .
N411 N 0.49199(12) 0.54737(9) 0.10276(6) 0.0120(2) Uani 1 d . .
C412 C 0.51057(15) 0.45259(11) 0.08590(7) 0.0121(3) Uani 1 d . .
C413 C 0.42415(15) 0.39297(11) 0.03595(7) 0.0147(3) Uani 1 d . .
C414 C 0.31294(16) 0.43358(12) 0.00389(8) 0.0174(3) Uani 1 d . .
H414 H 0.2522 0.3957 -0.0301 0.021 Uiso 1 calc . .
C415 C 0.29330(16) 0.52826(12) 0.02217(8) 0.0170(3) Uani 1 d . .
H415 H 0.2181 0.5564 0.0016 0.02 Uiso 1 calc . .
C416 C 0.38594(15) 0.58302(12) 0.07172(7) 0.0145(3) Uani 1 d . .
H416 H 0.372 0.6489 0.0836 0.017 Uiso 1 calc . .
C417 C 0.45177(18) 0.29401(12) 0.02018(8) 0.0202(3) Uani 1 d . .
H417 H 0.394 0.2539 -0.0138 0.024 Uiso 1 calc . .
N421 N 0.70286(13) 0.47119(9) 0.17086(6) 0.0138(2) Uani 1 d . .
C422 C 0.62351(15) 0.41283(11) 0.12145(7) 0.0126(3) Uani 1 d . .
C423 C 0.64714(16) 0.31535(11) 0.10461(8) 0.0158(3) Uani 1 d . .
C424 C 0.75807(17) 0.27894(12) 0.14029(8) 0.0195(3) Uani 1 d . .
H424 H 0.7768 0.2135 0.1305 0.023 Uiso 1 calc . .
C425 C 0.83855(17) 0.33845(13) 0.18904(9) 0.0207(3) Uani 1 d . .
H425 H 0.9147 0.3154 0.2131 0.025 Uiso 1 calc . .
C426 C 0.80732(16) 0.43419(12) 0.20318(8) 0.0181(3) Uani 1 d . .
H426 H 0.8635 0.4746 0.2375 0.022 Uiso 1 calc . .
C427 C 0.55843(18) 0.25715(12) 0.05279(8) 0.0202(3) Uani 1 d . .
H427 H 0.5749 0.1918 0.0412 0.024 Uiso 1 calc . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O11 2.3304(10) . ?
Eu1 O21 2.3333(11) . ?
Eu1 O32 2.3382(11) . ?
Eu1 O22 2.3674(11) . ?
Eu1 O12 2.3722(11) . ?
Eu1 O31 2.3940(11) . ?
Eu1 N421 2.5834(13) . ?
Eu1 N411 2.6025(13) . ?
C11 C110 1.424(2) . ?
C11 C120 1.429(2) . ?
C11 C130 1.504(2) . ?
O11 C110 1.2688(18) . ?
C110 C111 1.496(2) . ?
C111 C112 1.390(2) . ?
C111 C116 1.395(2) . ?
C112 C113 1.388(3) . ?
C113 C114 1.382(3) . ?
C114 C115 1.381(3) . ?
C115 C116 1.393(3) . ?
O12 C120 1.2629(18) . ?
C120 C121 1.501(2) . ?
C121 C122 1.399(2) . ?
C121 C126 1.400(2) . ?
C122 C123 1.387(2) . ?
C123 C124 1.391(3) . ?
C124 C125 1.387(3) . ?
C125 C126 1.394(2) . ?
O13 C130 1.227(2) . ?
C130 C131 1.498(2) . ?
C131 C132 1.395(2) . ?
C131 C136 1.401(2) . ?
C132 C133 1.387(2) . ?
C133 C134 1.386(3) . ?
C134 C135 1.392(3) . ?
C135 C136 1.386(3) . ?
C21 C220 1.419(2) . ?
C21 C210 1.419(2) . ?
C21 C230 1.501(2) . ?
O21 C210 1.2616(18) . ?
C210 C211 1.498(2) . ?
C211 C212 1.388(2) . ?
C211 C216 1.392(2) . ?
C212 C213 1.390(2) . ?
C213 C214 1.385(3) . ?
C214 C215 1.377(3) . ?
C215 C216 1.391(2) . ?
O22 C220 1.2689(18) . ?
C220 C221 1.498(2) . ?
C221 C222 1.390(2) . ?
C221 C226 1.395(2) . ?
C222 C223 1.388(3) . ?
C223 C224 1.383(3) . ?
C224 C225 1.376(3) . ?
C225 C226 1.394(2) . ?
O23 C230 1.224(2) . ?
C230 C231 1.496(2) . ?
C231 C232 1.392(2) . ?
C231 C236 1.398(2) . ?
C232 C233 1.396(3) . ?
C233 C234 1.391(3) . ?
C234 C235 1.376(3) . ?
C235 C236 1.387(3) . ?
C31 C320 1.419(2) . ?
C31 C310 1.436(2) . ?
C31 C330 1.487(2) . ?
O31 C310 1.2577(19) . ?
C310 C311 1.496(2) . ?
C311 C312 1.388(2) . ?
C311 C316 1.393(2) . ?
C312 C313 1.390(2) . ?
C313 C314 1.381(3) . ?
C314 C315 1.382(3) . ?
C315 C316 1.393(2) . ?
O32 C320 1.2751(18) . ?
C320 C321 1.500(2) . ?
C321 C326 1.395(2) . ?
C321 C322 1.398(2) . ?
C322 C323 1.391(2) . ?
C323 C324 1.386(3) . ?
C324 C325 1.387(3) . ?
C325 C326 1.394(2) . ?
O33 C330 1.226(2) . ?
C330 C331 1.501(2) . ?
C331 C332 1.390(2) . ?
C331 C336 1.397(2) . ?
C332 C333 1.393(2) . ?
C333 C334 1.383(3) . ?
C334 C335 1.390(3) . ?
C335 C336 1.388(3) . ?
N411 C416 1.3268(19) . ?
N411 C412 1.3613(19) . ?
C412 C413 1.408(2) . ?
C412 C422 1.444(2) . ?
C413 C414 1.409(2) . ?
C413 C417 1.440(2) . ?
C414 C415 1.371(2) . ?
C415 C416 1.404(2) . ?
C417 C427 1.351(2) . ?
N421 C426 1.332(2) . ?
N421 C422 1.362(2) . ?
C422 C423 1.412(2) . ?
C423 C424 1.407(2) . ?
C423 C427 1.434(2) . ?
C424 C425 1.366(2) . ?
C425 C426 1.405(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 Eu1 O21 118.03(4) . . ?
O11 Eu1 O32 89.06(4) . . ?
O21 Eu1 O32 144.73(4) . . ?
O11 Eu1 O22 78.54(4) . . ?
O21 Eu1 O22 71.25(4) . . ?
O32 Eu1 O22 94.75(4) . . ?
O11 Eu1 O12 69.40(4) . . ?
O21 Eu1 O12 71.16(4) . . ?
O32 Eu1 O12 143.45(4) . . ?
O22 Eu1 O12 108.65(4) . . ?
O11 Eu1 O31 146.56(4) . . ?
O21 Eu1 O31 75.78(4) . . ?
O32 Eu1 O31 69.59(4) . . ?
O22 Eu1 O31 77.98(4) . . ?
O12 Eu1 O31 141.46(4) . . ?
O11 Eu1 N421 135.62(4) . . ?
O21 Eu1 N421 80.42(4) . . ?
O32 Eu1 N421 96.04(4) . . ?
O22 Eu1 N421 144.16(4) . . ?
O12 Eu1 N421 81.35(4) . . ?
O31 Eu1 N421 74.05(4) . . ?
O11 Eu1 N411 78.72(4) . . ?
O21 Eu1 N411 136.29(4) . . ?
O32 Eu1 N411 67.09(4) . . ?
O22 Eu1 N411 150.99(4) . . ?
O12 Eu1 N411 79.59(4) . . ?
O31 Eu1 N411 113.42(4) . . ?
N421 Eu1 N411 63.32(4) . . ?
C110 C11 C120 120.51(13) . . ?
C110 C11 C130 120.42(13) . . ?
C120 C11 C130 118.58(13) . . ?
C110 O11 Eu1 134.36(10) . . ?
O11 C110 C11 123.45(13) . . ?
O11 C110 C111 113.80(13) . . ?
C11 C110 C111 122.72(13) . . ?
C112 C111 C116 119.67(16) . . ?
C112 C111 C110 117.74(14) . . ?
C116 C111 C110 122.34(15) . . ?
C113 C112 C111 120.38(18) . . ?
C114 C113 C112 119.8(2) . . ?
C115 C114 C113 120.31(17) . . ?
C114 C115 C116 120.37(19) . . ?
C115 C116 C111 119.46(18) . . ?
C120 O12 Eu1 129.95(10) . . ?
O12 C120 C11 124.43(14) . . ?
O12 C120 C121 114.93(13) . . ?
C11 C120 C121 120.56(13) . . ?
C122 C121 C126 119.37(15) . . ?
C122 C121 C120 117.54(14) . . ?
C126 C121 C120 123.04(14) . . ?
C123 C122 C121 120.32(16) . . ?
C122 C123 C124 120.06(17) . . ?
C125 C124 C123 120.07(17) . . ?
C124 C125 C126 120.23(17) . . ?
C125 C126 C121 119.91(16) . . ?
O13 C130 C131 119.52(14) . . ?
O13 C130 C11 123.72(15) . . ?
C131 C130 C11 116.73(14) . . ?
C132 C131 C136 119.22(16) . . ?
C132 C131 C130 121.77(15) . . ?
C136 C131 C130 118.95(16) . . ?
C133 C132 C131 120.36(17) . . ?
C134 C133 C132 119.95(18) . . ?
C133 C134 C135 120.35(18) . . ?
C136 C135 C134 119.75(17) . . ?
C135 C136 C131 120.35(18) . . ?
C220 C21 C210 122.14(14) . . ?
C220 C21 C230 120.27(14) . . ?
C210 C21 C230 117.50(14) . . ?
C210 O21 Eu1 138.80(10) . . ?
O21 C210 C21 124.27(14) . . ?
O21 C210 C211 114.10(14) . . ?
C21 C210 C211 121.59(14) . . ?
C212 C211 C216 119.24(15) . . ?
C212 C211 C210 121.39(14) . . ?
C216 C211 C210 119.11(14) . . ?
C211 C212 C213 120.20(16) . . ?
C214 C213 C212 120.10(17) . . ?
C215 C214 C213 120.09(16) . . ?
C214 C215 C216 120.01(16) . . ?
C215 C216 C211 120.33(16) . . ?
C220 O22 Eu1 135.96(10) . . ?
O22 C220 C21 124.95(14) . . ?
O22 C220 C221 116.49(14) . . ?
C21 C220 C221 118.56(14) . . ?
C222 C221 C226 118.91(15) . . ?
C222 C221 C220 118.58(14) . . ?
C226 C221 C220 122.43(15) . . ?
C223 C222 C221 120.72(17) . . ?
C224 C223 C222 119.81(18) . . ?
C225 C224 C223 120.20(17) . . ?
C224 C225 C226 120.26(17) . . ?
C225 C226 C221 120.02(17) . . ?
O23 C230 C231 119.58(15) . . ?
O23 C230 C21 121.10(15) . . ?
C231 C230 C21 119.27(14) . . ?
C232 C231 C236 119.32(17) . . ?
C232 C231 C230 121.92(15) . . ?
C236 C231 C230 118.65(16) . . ?
C231 C232 C233 119.86(17) . . ?
C234 C233 C232 120.12(19) . . ?
C235 C234 C233 120.09(19) . . ?
C234 C235 C236 120.22(19) . . ?
C235 C236 C231 120.38(18) . . ?
C320 C31 C310 119.39(13) . . ?
C320 C31 C330 121.83(14) . . ?
C310 C31 C330 118.65(13) . . ?
C310 O31 Eu1 134.71(10) . . ?
O31 C310 C31 124.46(14) . . ?
O31 C310 C311 116.28(14) . . ?
C31 C310 C311 119.22(14) . . ?
C312 C311 C316 119.58(15) . . ?
C312 C311 C310 118.96(15) . . ?
C316 C311 C310 121.42(15) . . ?
C311 C312 C313 119.88(18) . . ?
C314 C313 C312 120.33(19) . . ?
C313 C314 C315 120.17(17) . . ?
C314 C315 C316 119.76(18) . . ?
C311 C316 C315 120.15(17) . . ?
C320 O32 Eu1 129.35(9) . . ?
O32 C320 C31 123.07(14) . . ?
O32 C320 C321 114.63(13) . . ?
C31 C320 C321 122.28(13) . . ?
C326 C321 C322 119.57(15) . . ?
C326 C321 C320 121.25(14) . . ?
C322 C321 C320 118.77(14) . . ?
C323 C322 C321 120.08(16) . . ?
C324 C323 C322 120.07(16) . . ?
C323 C324 C325 120.20(16) . . ?
C324 C325 C326 120.13(16) . . ?
C325 C326 C321 119.94(15) . . ?
O33 C330 C31 122.40(15) . . ?
O33 C330 C331 119.99(15) . . ?
C31 C330 C331 117.60(14) . . ?
C332 C331 C336 119.16(16) . . ?
C332 C331 C330 120.93(14) . . ?
C336 C331 C330 119.89(15) . . ?
C331 C332 C333 120.58(16) . . ?
C334 C333 C332 119.84(18) . . ?
C333 C334 C335 120.07(17) . . ?
C336 C335 C334 120.17(17) . . ?
C335 C336 C331 120.17(17) . . ?
C416 N411 C412 118.01(13) . . ?
C416 N411 Eu1 121.24(10) . . ?
C412 N411 Eu1 119.11(9) . . ?
N411 C412 C413 122.60(14) . . ?
N411 C412 C422 117.82(13) . . ?
C413 C412 C422 119.59(14) . . ?
C412 C413 C414 117.72(14) . . ?
C412 C413 C417 119.31(14) . . ?
C414 C413 C417 122.97(15) . . ?
C415 C414 C413 119.33(15) . . ?
C414 C415 C416 119.05(15) . . ?
N411 C416 C415 123.26(15) . . ?
C427 C417 C413 121.19(15) . . ?
C426 N421 C422 117.80(13) . . ?
C426 N421 Eu1 121.81(10) . . ?
C422 N421 Eu1 119.73(9) . . ?
N421 C422 C423 122.42(14) . . ?
N421 C422 C412 118.17(13) . . ?
C423 C422 C412 119.41(14) . . ?
C424 C423 C422 117.91(15) . . ?
C424 C423 C427 122.46(15) . . ?
C422 C423 C427 119.62(14) . . ?
C425 C424 C423 119.40(15) . . ?
C424 C425 C426 119.14(15) . . ?
N421 C426 C425 123.31(15) . . ?
C417 C427 C423 120.87(15) . . ?

####################################################################### 
# 
# 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_mxm166la
_database_code_depnum_ccdc_archive 'CCDC 1587888'
_audit_update_record             
;
2017-11-28 deposited with the CCDC.
2018-05-16 downloaded from the CCDC.
;

#==============================================================================

# 6. CRYSTALLOGRAPHY


_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C78 H53 Er N2 O9'
_chemical_formula_sum            'C78 H53 Er N2 O9'
_chemical_formula_weight         1329.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -9.4367 3.9380 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6127(3)
_cell_length_b                   13.4533(4)
_cell_length_c                   21.3672(7)
_cell_angle_alpha                93.073(2)
_cell_angle_beta                 102.241(2)
_cell_angle_gamma                96.098(2)
_cell_volume                     2955.38(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10823
_cell_measurement_theta_min      3.300
_cell_measurement_theta_max      67.144
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0300374
_diffrn_orient_matrix_UB_12      -0.1139727
_diffrn_orient_matrix_UB_13      0.0031326
_diffrn_orient_matrix_UB_21      0.0719161
_diffrn_orient_matrix_UB_22      0.0098632
_diffrn_orient_matrix_UB_23      0.0711008
_diffrn_orient_matrix_UB_31      -0.1277291
_diffrn_orient_matrix_UB_32      0.0160487
_diffrn_orient_matrix_UB_33      0.0202858

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_F_000             1350
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.152
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    3.169
_shelx_estimated_absorpt_T_min   0.644
_shelx_estimated_absorpt_T_max   0.858
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.738
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Ruby
_diffrn_detector_area_resol_mean 10.4738
_diffrn_reflns_number            26571
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.314
_diffrn_reflns_theta_max         67.270
_diffrn_reflns_theta_full        67.270
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             10450
_reflns_number_gt                9023
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2015/1 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0700P)²+8.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10450
_refine_ls_number_parameters     811
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.1332
_refine_ls_wR_factor_gt          0.1261
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.63385(2) 0.63633(2) 0.20970(2) 0.02099(10) Uani 1 1 d . . . . .
C11 C 0.7078(4) 0.8660(3) 0.1307(2) 0.0240(9) Uani 1 1 d . . . . .
O11 O 0.5398(3) 0.7657(2) 0.16422(15) 0.0251(6) Uani 1 1 d . . . . .
C110 C 0.5818(4) 0.8483(3) 0.1447(2) 0.0229(9) Uani 1 1 d . . . . .
C111 C 0.4894(4) 0.9252(3) 0.1392(2) 0.0258(9) Uani 1 1 d . . . . .
C112 C 0.4260(5) 0.9384(4) 0.1889(3) 0.0362(11) Uani 1 1 d . . . . .
H112 H 0.445657 0.901767 0.225865 0.043 Uiso 1 1 calc R U . . .
C113 C 0.3336(6) 1.0051(4) 0.1847(3) 0.0452(14) Uani 1 1 d . . . . .
H113 H 0.291234 1.015192 0.219090 0.054 Uiso 1 1 calc R U . . .
C114 C 0.3037(5) 1.0569(4) 0.1303(4) 0.0494(15) Uani 1 1 d . . . . .
H114 H 0.240182 1.102145 0.127371 0.059 Uiso 1 1 calc R U . . .
C115 C 0.3654(5) 1.0435(4) 0.0801(3) 0.0455(14) Uani 1 1 d . . . . .
H115 H 0.344153 1.078951 0.042774 0.055 Uiso 1 1 calc R U . . .
C116 C 0.4590(5) 0.9774(4) 0.0847(3) 0.0338(11) Uani 1 1 d . . . . .
H116 H 0.502172 0.968127 0.050571 0.041 Uiso 1 1 calc R U . . .
O12 O 0.7472(3) 0.6958(2) 0.13581(15) 0.0225(6) Uani 1 1 d . . . . .
C120 C 0.7823(4) 0.7847(3) 0.1253(2) 0.0242(9) Uani 1 1 d . . . . .
C121 C 0.9075(4) 0.8012(3) 0.1029(2) 0.0245(9) Uani 1 1 d . . . . .
C122 C 1.0091(5) 0.7492(4) 0.1313(3) 0.0335(11) Uani 1 1 d . . . . .
H122 H 0.998117 0.706250 0.164111 0.040 Uiso 1 1 calc R U . . .
C123 C 1.1259(5) 0.7599(4) 0.1118(3) 0.0411(13) Uani 1 1 d . . . . .
H123 H 1.195781 0.726362 0.132395 0.049 Uiso 1 1 calc R U . . .
C124 C 1.1413(5) 0.8192(4) 0.0625(3) 0.0381(12) Uani 1 1 d . . . . .
H124 H 1.221112 0.825505 0.048820 0.046 Uiso 1 1 calc R U . . .
C125 C 1.0401(5) 0.8695(4) 0.0329(3) 0.0341(11) Uani 1 1 d . . . . .
H125 H 1.050132 0.909382 -0.001498 0.041 Uiso 1 1 calc R U . . .
C126 C 0.9239(5) 0.8615(4) 0.0535(2) 0.0297(10) Uani 1 1 d . . . . .
H126 H 0.855452 0.897276 0.033897 0.036 Uiso 1 1 calc R U . . .
O13 O 0.7329(3) 1.0297(3) 0.09078(18) 0.0377(8) Uani 1 1 d . . . . .
C130 C 0.7714(4) 0.9711(4) 0.1309(2) 0.0291(10) Uani 1 1 d . . . . .
C131 C 0.8862(5) 1.0065(4) 0.1843(3) 0.0307(10) Uani 1 1 d . . . . .
C132 C 0.9074(5) 0.9593(4) 0.2418(3) 0.0336(11) Uani 1 1 d . . . . .
H132 H 0.852353 0.900816 0.246269 0.040 Uiso 1 1 calc R U . . .
C133 C 1.0087(5) 0.9980(4) 0.2921(3) 0.0393(12) Uani 1 1 d . . . . .
H133 H 1.021211 0.967330 0.331571 0.047 Uiso 1 1 calc R U . . .
C134 C 1.0933(5) 1.0822(5) 0.2852(3) 0.0415(13) Uani 1 1 d . . . . .
H134 H 1.164320 1.107514 0.319332 0.050 Uiso 1 1 calc R U . . .
C135 C 1.0718(5) 1.1278(4) 0.2281(3) 0.0386(12) Uani 1 1 d . . . . .
H135 H 1.127471 1.185691 0.223374 0.046 Uiso 1 1 calc R U . . .
C136 C 0.9711(5) 1.0905(4) 0.1781(3) 0.0341(11) Uani 1 1 d . . . . .
H136 H 0.958833 1.121995 0.138843 0.041 Uiso 1 1 calc R U . . .
C21 C 0.8748(4) 0.7574(3) 0.3566(2) 0.0261(9) Uani 1 1 d . . . . .
O21 O 0.8498(3) 0.6628(3) 0.25709(15) 0.0279(7) Uani 1 1 d . . . . .
C210 C 0.9200(4) 0.7016(3) 0.3095(2) 0.0243(9) Uani 1 1 d . . . . .
C211 C 1.0589(4) 0.6801(4) 0.3197(2) 0.0259(9) Uani 1 1 d . . . . .
C212 C 1.1550(5) 0.7497(4) 0.3086(3) 0.0404(12) Uani 1 1 d . . . . .
H212 H 1.135182 0.814460 0.297200 0.049 Uiso 1 1 calc R U . . .
C213 C 1.2811(5) 0.7256(5) 0.3139(3) 0.0445(13) Uani 1 1 d . . . . .
H213 H 1.346788 0.773448 0.305564 0.053 Uiso 1 1 calc R U . . .
C214 C 1.3102(5) 0.6322(4) 0.3312(2) 0.0329(11) Uani 1 1 d . . . . .
H214 H 1.396716 0.616466 0.336056 0.039 Uiso 1 1 calc R U . . .
C215 C 1.2154(5) 0.5620(4) 0.3415(3) 0.0395(12) Uani 1 1 d . . . . .
H215 H 1.235501 0.497093 0.352385 0.047 Uiso 1 1 calc R U . . .
C216 C 1.0890(5) 0.5859(4) 0.3361(3) 0.0366(11) Uani 1 1 d . . . . .
H216 H 1.023293 0.537280 0.343608 0.044 Uiso 1 1 calc R U . . .
O22 O 0.6585(3) 0.7532(2) 0.29567(15) 0.0272(7) Uani 1 1 d . . . . .
C220 C 0.7450(5) 0.7805(4) 0.3460(2) 0.0271(10) Uani 1 1 d . . . . .
C221 C 0.7065(5) 0.8421(4) 0.3980(2) 0.0287(10) Uani 1 1 d . . . . .
C222 C 0.5925(5) 0.8084(4) 0.4169(3) 0.0376(12) Uani 1 1 d . . . . .
H222 H 0.537886 0.751505 0.394300 0.045 Uiso 1 1 calc R U . . .
C223 C 0.5582(6) 0.8570(4) 0.4684(3) 0.0451(13) Uani 1 1 d . . . . .
H223 H 0.480281 0.833354 0.480912 0.054 Uiso 1 1 calc R U . . .
C224 C 0.6362(6) 0.9393(4) 0.5015(3) 0.0433(13) Uani 1 1 d . . . . .
H224 H 0.613903 0.970899 0.537813 0.052 Uiso 1 1 calc R U . . .
C225 C 0.7466(6) 0.9761(4) 0.4821(3) 0.0426(13) Uani 1 1 d . . . . .
H225 H 0.798576 1.034828 0.503830 0.051 Uiso 1 1 calc R U . . .
C226 C 0.7820(5) 0.9265(4) 0.4301(3) 0.0371(11) Uani 1 1 d . . . . .
H226 H 0.858793 0.951346 0.417073 0.045 Uiso 1 1 calc R U . . .
O23 O 1.0723(3) 0.8396(3) 0.42191(17) 0.0402(9) Uani 1 1 d . . . . .
C230 C 0.9678(5) 0.7892(4) 0.4193(2) 0.0321(10) Uani 1 1 d . . . . .
C231 C 0.9371(5) 0.7525(4) 0.4801(2) 0.0323(10) Uani 1 1 d . . . . .
C232 C 0.8455(5) 0.6706(4) 0.4798(3) 0.0381(12) Uani 1 1 d . . . . .
H232 H 0.797507 0.637178 0.440305 0.046 Uiso 1 1 calc R U . . .
C233 C 0.8248(6) 0.6380(5) 0.5379(3) 0.0487(14) Uani 1 1 d . . . . .
H233 H 0.763533 0.581089 0.537827 0.058 Uiso 1 1 calc R U . . .
C234 C 0.8918(7) 0.6869(5) 0.5953(3) 0.0526(15) Uani 1 1 d . . . . .
H234 H 0.874316 0.665271 0.634501 0.063 Uiso 1 1 calc R U . . .
C235 C 0.9838(7) 0.7669(5) 0.5961(3) 0.0492(14) Uani 1 1 d . . . . .
H235 H 1.032022 0.799257 0.635914 0.059 Uiso 1 1 calc R U . . .
C236 C 1.0065(6) 0.8006(5) 0.5387(3) 0.0452(13) Uani 1 1 d . . . . .
H236 H 1.069453 0.856592 0.539357 0.054 Uiso 1 1 calc R U . . .
C31 C 0.4568(4) 0.4273(3) 0.2753(2) 0.0245(9) Uani 1 1 d . . . . .
O31 O 0.6538(3) 0.5377(2) 0.29754(15) 0.0263(7) Uani 1 1 d . . . . .
C310 C 0.5803(4) 0.4687(3) 0.3137(2) 0.0248(9) Uani 1 1 d . . . . .
C311 C 0.6264(5) 0.4319(4) 0.3785(2) 0.0300(10) Uani 1 1 d . . . . .
C312 C 0.7558(5) 0.4192(4) 0.3987(3) 0.0377(12) Uani 1 1 d . . . . .
H312 H 0.814905 0.435077 0.371971 0.045 Uiso 1 1 calc R U . . .
C313 C 0.7992(6) 0.3834(5) 0.4578(3) 0.0486(14) Uani 1 1 d . . . . .
H313 H 0.888065 0.373888 0.471163 0.058 Uiso 1 1 calc R U . . .
C314 C 0.7148(7) 0.3612(5) 0.4977(3) 0.0497(15) Uani 1 1 d . . . . .
H314 H 0.744688 0.334153 0.537590 0.060 Uiso 1 1 calc R U . . .
C315 C 0.5872(6) 0.3785(5) 0.4791(3) 0.0438(13) Uani 1 1 d . . . . .
H315 H 0.529738 0.366527 0.507191 0.053 Uiso 1 1 calc R U . . .
C316 C 0.5424(5) 0.4134(4) 0.4194(3) 0.0371(11) Uani 1 1 d . . . . .
H316 H 0.454109 0.424718 0.406536 0.045 Uiso 1 1 calc R U . . .
O32 O 0.4309(3) 0.5738(2) 0.22006(14) 0.0235(6) Uani 1 1 d . . . . .
C320 C 0.3895(4) 0.4844(3) 0.2277(2) 0.0215(9) Uani 1 1 d . . . . .
C321 C 0.2658(4) 0.4408(4) 0.1824(2) 0.0260(9) Uani 1 1 d . . . . .
C322 C 0.1669(4) 0.5023(4) 0.1655(2) 0.0295(10) Uani 1 1 d . . . . .
H322 H 0.175089 0.567297 0.186668 0.035 Uiso 1 1 calc R U . . .
C323 C 0.0580(5) 0.4688(4) 0.1183(3) 0.0355(11) Uani 1 1 d . . . . .
H323 H -0.009349 0.510261 0.107617 0.043 Uiso 1 1 calc R U . . .
C324 C 0.0467(5) 0.3745(4) 0.0863(2) 0.0340(11) Uani 1 1 d . . . . .
H324 H -0.027825 0.351878 0.053468 0.041 Uiso 1 1 calc R U . . .
C325 C 0.1433(5) 0.3140(4) 0.1023(2) 0.0314(10) Uani 1 1 d . . . . .
H325 H 0.135449 0.249536 0.080302 0.038 Uiso 1 1 calc R U . . .
C326 C 0.2530(4) 0.3470(4) 0.1506(2) 0.0274(10) Uani 1 1 d . . . . .
H326 H 0.319142 0.304588 0.161756 0.033 Uiso 1 1 calc R U . . .
O33 O 0.2837(3) 0.3132(3) 0.29484(17) 0.0344(8) Uani 1 1 d . . . . .
C330 C 0.3970(5) 0.3287(4) 0.2903(2) 0.0292(10) Uani 1 1 d . . . . .
C331 C 0.4809(5) 0.2448(4) 0.2986(2) 0.0322(10) Uani 1 1 d . . . . .
C332 C 0.5765(5) 0.2370(4) 0.2635(3) 0.0359(11) Uani 1 1 d . . . . .
H332 H 0.590637 0.286359 0.234738 0.043 Uiso 1 1 calc R U . . .
C333 C 0.6509(6) 0.1585(4) 0.2698(3) 0.0419(12) Uani 1 1 d . . . . .
H333 H 0.713570 0.152649 0.244387 0.050 Uiso 1 1 calc R U . . .
C334 C 0.6339(6) 0.0883(5) 0.3134(3) 0.0468(14) Uani 1 1 d . . . . .
H334 H 0.687631 0.035915 0.319207 0.056 Uiso 1 1 calc R U . . .
C335 C 0.5388(6) 0.0944(4) 0.3485(3) 0.0453(13) Uani 1 1 d . . . . .
H335 H 0.526203 0.045401 0.377770 0.054 Uiso 1 1 calc R U . . .
C336 C 0.4614(5) 0.1726(4) 0.3410(3) 0.0379(12) Uani 1 1 d . . . . .
H336 H 0.395602 0.176422 0.364671 0.045 Uiso 1 1 calc R U . . .
N411 N 0.4942(3) 0.5501(3) 0.10523(17) 0.0205(7) Uani 1 1 d . . . . .
C412 C 0.5130(4) 0.4550(3) 0.0875(2) 0.0229(9) Uani 1 1 d . . . . .
C413 C 0.4276(4) 0.3950(3) 0.0376(2) 0.0250(9) Uani 1 1 d . . . . .
C414 C 0.3159(4) 0.4356(4) 0.0051(2) 0.0272(9) Uani 1 1 d . . . . .
H414 H 0.255254 0.397716 -0.029254 0.033 Uiso 1 1 calc R U . . .
C415 C 0.2974(4) 0.5307(4) 0.0245(2) 0.0274(10) Uani 1 1 d . . . . .
H415 H 0.222420 0.559051 0.004291 0.033 Uiso 1 1 calc R U . . .
C416 C 0.3890(4) 0.5853(4) 0.0739(2) 0.0252(9) Uani 1 1 d . . . . .
H416 H 0.375315 0.651683 0.085798 0.030 Uiso 1 1 calc R U . . .
C417 C 0.4543(5) 0.2955(4) 0.0216(2) 0.0308(10) Uani 1 1 d . . . . .
H417 H 0.396039 0.254844 -0.012338 0.037 Uiso 1 1 calc R U . . .
N421 N 0.7043(4) 0.4751(3) 0.17279(18) 0.0247(8) Uani 1 1 d . . . . .
C422 C 0.6259(4) 0.4154(3) 0.1233(2) 0.0232(9) Uani 1 1 d . . . . .
C423 C 0.6490(5) 0.3175(4) 0.1062(2) 0.0279(10) Uani 1 1 d . . . . .
C424 C 0.7606(5) 0.2818(4) 0.1418(2) 0.0320(10) Uani 1 1 d . . . . .
H424 H 0.780147 0.216302 0.131773 0.038 Uiso 1 1 calc R U . . .
C425 C 0.8399(5) 0.3421(4) 0.1907(2) 0.0321(10) Uani 1 1 d . . . . .
H425 H 0.915817 0.319390 0.214884 0.039 Uiso 1 1 calc R U . . .
C426 C 0.8087(4) 0.4379(4) 0.2051(2) 0.0289(10) Uani 1 1 d . . . . .
H426 H 0.864717 0.478676 0.239678 0.035 Uiso 1 1 calc R U . . .
C427 C 0.5606(5) 0.2585(4) 0.0540(2) 0.0322(10) Uani 1 1 d . . . . .
H427 H 0.576980 0.192811 0.042067 0.039 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O11 2.260(3) . ?
Er1 O21 2.282(3) . ?
Er1 O32 2.287(3) . ?
Er1 O22 2.305(3) . ?
Er1 O12 2.306(3) . ?
Er1 O31 2.342(3) . ?
Er1 N421 2.510(4) . ?
Er1 N411 2.545(4) . ?
C11 C110 1.429(6) . ?
C11 C120 1.430(6) . ?
C11 C130 1.499(7) . ?
O11 C110 1.276(6) . ?
C110 C111 1.493(6) . ?
C111 C112 1.386(7) . ?
C111 C116 1.388(7) . ?
C112 C113 1.391(8) . ?
C112 H112 0.9500 . ?
C113 C114 1.384(9) . ?
C113 H113 0.9500 . ?
C114 C115 1.384(9) . ?
C114 H114 0.9500 . ?
C115 C116 1.393(7) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
O12 C120 1.261(6) . ?
C120 C121 1.504(6) . ?
C121 C126 1.392(7) . ?
C121 C122 1.397(7) . ?
C122 C123 1.385(7) . ?
C122 H122 0.9500 . ?
C123 C124 1.381(8) . ?
C123 H123 0.9500 . ?
C124 C125 1.386(8) . ?
C124 H124 0.9500 . ?
C125 C126 1.391(7) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
O13 C130 1.231(6) . ?
C130 C131 1.497(7) . ?
C131 C136 1.400(7) . ?
C131 C132 1.400(8) . ?
C132 C133 1.383(8) . ?
C132 H132 0.9500 . ?
C133 C134 1.402(8) . ?
C133 H133 0.9500 . ?
C134 C135 1.382(9) . ?
C134 H134 0.9500 . ?
C135 C136 1.370(8) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
C21 C210 1.416(6) . ?
C21 C220 1.418(7) . ?
C21 C230 1.498(7) . ?
O21 C210 1.259(6) . ?
C210 C211 1.504(6) . ?
C211 C212 1.378(7) . ?
C211 C216 1.385(7) . ?
C212 C213 1.393(8) . ?
C212 H212 0.9500 . ?
C213 C214 1.376(8) . ?
C213 H213 0.9500 . ?
C214 C215 1.366(8) . ?
C214 H214 0.9500 . ?
C215 C216 1.394(8) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
O22 C220 1.266(6) . ?
C220 C221 1.502(6) . ?
C221 C226 1.376(7) . ?
C221 C222 1.394(7) . ?
C222 C223 1.383(8) . ?
C222 H222 0.9500 . ?
C223 C224 1.373(9) . ?
C223 H223 0.9500 . ?
C224 C225 1.376(8) . ?
C224 H224 0.9500 . ?
C225 C226 1.405(7) . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?
O23 C230 1.226(6) . ?
C230 C231 1.500(7) . ?
C231 C232 1.388(8) . ?
C231 C236 1.396(8) . ?
C232 C233 1.390(8) . ?
C232 H232 0.9500 . ?
C233 C234 1.374(10) . ?
C233 H233 0.9500 . ?
C234 C235 1.371(10) . ?
C234 H234 0.9500 . ?
C235 C236 1.389(9) . ?
C235 H235 0.9500 . ?
C236 H236 0.9500 . ?
C31 C320 1.424(6) . ?
C31 C310 1.429(7) . ?
C31 C330 1.489(7) . ?
O31 C310 1.258(6) . ?
C310 C311 1.498(7) . ?
C311 C312 1.382(7) . ?
C311 C316 1.388(7) . ?
C312 C313 1.378(8) . ?
C312 H312 0.9500 . ?
C313 C314 1.384(9) . ?
C313 H313 0.9500 . ?
C314 C315 1.376(9) . ?
C314 H314 0.9500 . ?
C315 C316 1.389(8) . ?
C315 H315 0.9500 . ?
C316 H316 0.9500 . ?
O32 C320 1.268(5) . ?
C320 C321 1.497(6) . ?
C321 C326 1.380(7) . ?
C321 C322 1.404(7) . ?
C322 C323 1.379(7) . ?
C322 H322 0.9500 . ?
C323 C324 1.389(8) . ?
C323 H323 0.9500 . ?
C324 C325 1.375(8) . ?
C324 H324 0.9500 . ?
C325 C326 1.397(7) . ?
C325 H325 0.9500 . ?
C326 H326 0.9500 . ?
O33 C330 1.224(6) . ?
C330 C331 1.506(7) . ?
C331 C336 1.392(7) . ?
C331 C332 1.393(7) . ?
C332 C333 1.379(8) . ?
C332 H332 0.9500 . ?
C333 C334 1.386(8) . ?
C333 H333 0.9500 . ?
C334 C335 1.387(8) . ?
C334 H334 0.9500 . ?
C335 C336 1.397(8) . ?
C335 H335 0.9500 . ?
C336 H336 0.9500 . ?
N411 C416 1.323(6) . ?
N411 C412 1.362(6) . ?
C412 C413 1.397(7) . ?
C412 C422 1.448(6) . ?
C413 C414 1.420(7) . ?
C413 C417 1.436(7) . ?
C414 C415 1.370(7) . ?
C414 H414 0.9500 . ?
C415 C416 1.389(7) . ?
C415 H415 0.9500 . ?
C416 H416 0.9500 . ?
C417 C427 1.350(7) . ?
C417 H417 0.9500 . ?
N421 C426 1.335(6) . ?
N421 C422 1.360(6) . ?
C422 C423 1.409(6) . ?
C423 C424 1.411(7) . ?
C423 C427 1.435(7) . ?
C424 C425 1.360(8) . ?
C424 H424 0.9500 . ?
C425 C426 1.398(7) . ?
C425 H425 0.9500 . ?
C426 H426 0.9500 . ?
C427 H427 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 Er1 O21 118.05(12) . . ?
O11 Er1 O32 86.47(11) . . ?
O21 Er1 O32 146.02(11) . . ?
O11 Er1 O22 77.11(11) . . ?
O21 Er1 O22 72.77(11) . . ?
O32 Er1 O22 92.22(11) . . ?
O11 Er1 O12 71.06(10) . . ?
O21 Er1 O12 71.17(11) . . ?
O32 Er1 O12 142.44(11) . . ?
O22 Er1 O12 110.69(11) . . ?
O11 Er1 O31 144.83(11) . . ?
O21 Er1 O31 75.85(11) . . ?
O32 Er1 O31 71.07(11) . . ?
O22 Er1 O31 77.10(11) . . ?
O12 Er1 O31 141.37(10) . . ?
O11 Er1 N421 137.41(12) . . ?
O21 Er1 N421 79.97(12) . . ?
O32 Er1 N421 97.97(11) . . ?
O22 Er1 N421 144.26(12) . . ?
O12 Er1 N421 80.80(11) . . ?
O31 Er1 N421 74.10(11) . . ?
O11 Er1 N411 78.47(11) . . ?
O21 Er1 N411 136.63(11) . . ?
O32 Er1 N411 67.40(11) . . ?
O22 Er1 N411 148.99(11) . . ?
O12 Er1 N411 78.61(11) . . ?
O31 Er1 N411 114.79(11) . . ?
N421 Er1 N411 64.83(12) . . ?
C110 C11 C120 120.3(4) . . ?
C110 C11 C130 120.4(4) . . ?
C120 C11 C130 118.6(4) . . ?
C110 O11 Er1 134.7(3) . . ?
O11 C110 C11 122.7(4) . . ?
O11 C110 C111 114.3(4) . . ?
C11 C110 C111 123.0(4) . . ?
C112 C111 C116 120.0(4) . . ?
C112 C111 C110 117.5(4) . . ?
C116 C111 C110 122.4(4) . . ?
C111 C112 C113 120.0(5) . . ?
C111 C112 H112 120.0 . . ?
C113 C112 H112 120.0 . . ?
C114 C113 C112 119.8(5) . . ?
C114 C113 H113 120.1 . . ?
C112 C113 H113 120.1 . . ?
C115 C114 C113 120.7(5) . . ?
C115 C114 H114 119.7 . . ?
C113 C114 H114 119.7 . . ?
C114 C115 C116 119.5(5) . . ?
C114 C115 H115 120.3 . . ?
C116 C115 H115 120.3 . . ?
C111 C116 C115 120.1(5) . . ?
C111 C116 H116 119.9 . . ?
C115 C116 H116 119.9 . . ?
C120 O12 Er1 129.9(3) . . ?
O12 C120 C11 123.9(4) . . ?
O12 C120 C121 115.8(4) . . ?
C11 C120 C121 120.3(4) . . ?
C126 C121 C122 119.1(4) . . ?
C126 C121 C120 123.2(4) . . ?
C122 C121 C120 117.6(4) . . ?
C123 C122 C121 120.2(5) . . ?
C123 C122 H122 119.9 . . ?
C121 C122 H122 119.9 . . ?
C124 C123 C122 120.4(5) . . ?
C124 C123 H123 119.8 . . ?
C122 C123 H123 119.8 . . ?
C123 C124 C125 120.0(5) . . ?
C123 C124 H124 120.0 . . ?
C125 C124 H124 120.0 . . ?
C124 C125 C126 120.0(5) . . ?
C124 C125 H125 120.0 . . ?
C126 C125 H125 120.0 . . ?
C125 C126 C121 120.3(5) . . ?
C125 C126 H126 119.9 . . ?
C121 C126 H126 119.9 . . ?
O13 C130 C131 118.8(4) . . ?
O13 C130 C11 123.8(4) . . ?
C131 C130 C11 117.4(4) . . ?
C136 C131 C132 119.1(5) . . ?
C136 C131 C130 119.8(5) . . ?
C132 C131 C130 121.0(4) . . ?
C133 C132 C131 119.7(5) . . ?
C133 C132 H132 120.1 . . ?
C131 C132 H132 120.1 . . ?
C132 C133 C134 120.6(5) . . ?
C132 C133 H133 119.7 . . ?
C134 C133 H133 119.7 . . ?
C135 C134 C133 119.1(5) . . ?
C135 C134 H134 120.5 . . ?
C133 C134 H134 120.5 . . ?
C136 C135 C134 120.9(5) . . ?
C136 C135 H135 119.6 . . ?
C134 C135 H135 119.6 . . ?
C135 C136 C131 120.6(5) . . ?
C135 C136 H136 119.7 . . ?
C131 C136 H136 119.7 . . ?
C210 C21 C220 121.7(4) . . ?
C210 C21 C230 117.7(4) . . ?
C220 C21 C230 120.5(4) . . ?
C210 O21 Er1 137.6(3) . . ?
O21 C210 C21 124.5(4) . . ?
O21 C210 C211 113.7(4) . . ?
C21 C210 C211 121.8(4) . . ?
C212 C211 C216 119.2(4) . . ?
C212 C211 C210 121.4(4) . . ?
C216 C211 C210 119.3(4) . . ?
C211 C212 C213 120.4(5) . . ?
C211 C212 H212 119.8 . . ?
C213 C212 H212 119.8 . . ?
C214 C213 C212 119.8(5) . . ?
C214 C213 H213 120.1 . . ?
C212 C213 H213 120.1 . . ?
C215 C214 C213 120.4(5) . . ?
C215 C214 H214 119.8 . . ?
C213 C214 H214 119.8 . . ?
C214 C215 C216 119.8(5) . . ?
C214 C215 H215 120.1 . . ?
C216 C215 H215 120.1 . . ?
C211 C216 C215 120.4(5) . . ?
C211 C216 H216 119.8 . . ?
C215 C216 H216 119.8 . . ?
C220 O22 Er1 135.6(3) . . ?
O22 C220 C21 124.9(4) . . ?
O22 C220 C221 117.1(4) . . ?
C21 C220 C221 118.0(4) . . ?
C226 C221 C222 118.8(5) . . ?
C226 C221 C220 123.1(4) . . ?
C222 C221 C220 118.0(4) . . ?
C223 C222 C221 120.6(5) . . ?
C223 C222 H222 119.7 . . ?
C221 C222 H222 119.7 . . ?
C224 C223 C222 120.3(5) . . ?
C224 C223 H223 119.9 . . ?
C222 C223 H223 119.9 . . ?
C223 C224 C225 120.1(5) . . ?
C223 C224 H224 119.9 . . ?
C225 C224 H224 119.9 . . ?
C224 C225 C226 119.6(5) . . ?
C224 C225 H225 120.2 . . ?
C226 C225 H225 120.2 . . ?
C221 C226 C225 120.5(5) . . ?
C221 C226 H226 119.7 . . ?
C225 C226 H226 119.7 . . ?
O23 C230 C21 121.5(5) . . ?
O23 C230 C231 118.9(5) . . ?
C21 C230 C231 119.4(4) . . ?
C232 C231 C236 119.4(5) . . ?
C232 C231 C230 122.1(5) . . ?
C236 C231 C230 118.5(5) . . ?
C231 C232 C233 119.4(5) . . ?
C231 C232 H232 120.3 . . ?
C233 C232 H232 120.3 . . ?
C234 C233 C232 120.9(6) . . ?
C234 C233 H233 119.6 . . ?
C232 C233 H233 119.6 . . ?
C235 C234 C233 120.2(6) . . ?
C235 C234 H234 119.9 . . ?
C233 C234 H234 119.9 . . ?
C234 C235 C236 119.9(6) . . ?
C234 C235 H235 120.0 . . ?
C236 C235 H235 120.0 . . ?
C235 C236 C231 120.3(6) . . ?
C235 C236 H236 119.9 . . ?
C231 C236 H236 119.9 . . ?
C320 C31 C310 119.5(4) . . ?
C320 C31 C330 121.7(4) . . ?
C310 C31 C330 118.5(4) . . ?
C310 O31 Er1 133.7(3) . . ?
O31 C310 C31 124.2(4) . . ?
O31 C310 C311 116.3(4) . . ?
C31 C310 C311 119.4(4) . . ?
C312 C311 C316 119.5(5) . . ?
C312 C311 C310 119.3(4) . . ?
C316 C311 C310 121.2(4) . . ?
C313 C312 C311 120.0(5) . . ?
C313 C312 H312 120.0 . . ?
C311 C312 H312 120.0 . . ?
C312 C313 C314 120.7(6) . . ?
C312 C313 H313 119.6 . . ?
C314 C313 H313 119.6 . . ?
C315 C314 C313 119.5(5) . . ?
C315 C314 H314 120.3 . . ?
C313 C314 H314 120.3 . . ?
C314 C315 C316 120.1(5) . . ?
C314 C315 H315 120.0 . . ?
C316 C315 H315 120.0 . . ?
C311 C316 C315 120.1(5) . . ?
C311 C316 H316 119.9 . . ?
C315 C316 H316 119.9 . . ?
C320 O32 Er1 128.3(3) . . ?
O32 C320 C31 122.7(4) . . ?
O32 C320 C321 115.9(4) . . ?
C31 C320 C321 121.5(4) . . ?
C326 C321 C322 119.1(4) . . ?
C326 C321 C320 121.7(4) . . ?
C322 C321 C320 118.7(4) . . ?
C323 C322 C321 120.4(5) . . ?
C323 C322 H322 119.8 . . ?
C321 C322 H322 119.8 . . ?
C322 C323 C324 120.0(5) . . ?
C322 C323 H323 120.0 . . ?
C324 C323 H323 120.0 . . ?
C325 C324 C323 120.1(5) . . ?
C325 C324 H324 120.0 . . ?
C323 C324 H324 120.0 . . ?
C324 C325 C326 120.1(5) . . ?
C324 C325 H325 119.9 . . ?
C326 C325 H325 119.9 . . ?
C321 C326 C325 120.3(5) . . ?
C321 C326 H326 119.8 . . ?
C325 C326 H326 119.8 . . ?
O33 C330 C31 123.0(4) . . ?
O33 C330 C331 119.5(4) . . ?
C31 C330 C331 117.4(4) . . ?
C336 C331 C332 119.2(5) . . ?
C336 C331 C330 119.8(5) . . ?
C332 C331 C330 121.0(5) . . ?
C333 C332 C331 121.0(5) . . ?
C333 C332 H332 119.5 . . ?
C331 C332 H332 119.5 . . ?
C332 C333 C334 119.7(5) . . ?
C332 C333 H333 120.1 . . ?
C334 C333 H333 120.1 . . ?
C333 C334 C335 120.2(5) . . ?
C333 C334 H334 119.9 . . ?
C335 C334 H334 119.9 . . ?
C334 C335 C336 119.9(5) . . ?
C334 C335 H335 120.0 . . ?
C336 C335 H335 120.0 . . ?
C331 C336 C335 119.9(5) . . ?
C331 C336 H336 120.0 . . ?
C335 C336 H336 120.0 . . ?
C416 N411 C412 117.6(4) . . ?
C416 N411 Er1 122.6(3) . . ?
C412 N411 Er1 118.6(3) . . ?
N411 C412 C413 122.9(4) . . ?
N411 C412 C422 117.4(4) . . ?
C413 C412 C422 119.6(4) . . ?
C412 C413 C414 117.7(4) . . ?
C412 C413 C417 119.6(4) . . ?
C414 C413 C417 122.6(4) . . ?
C415 C414 C413 118.4(4) . . ?
C415 C414 H414 120.8 . . ?
C413 C414 H414 120.8 . . ?
C414 C415 C416 119.6(4) . . ?
C414 C415 H415 120.2 . . ?
C416 C415 H415 120.2 . . ?
N411 C416 C415 123.7(4) . . ?
N411 C416 H416 118.2 . . ?
C415 C416 H416 118.2 . . ?
C427 C417 C413 121.2(4) . . ?
C427 C417 H417 119.4 . . ?
C413 C417 H417 119.4 . . ?
C426 N421 C422 117.1(4) . . ?
C426 N421 Er1 122.5(3) . . ?
C422 N421 Er1 119.8(3) . . ?
N421 C422 C423 123.0(4) . . ?
N421 C422 C412 117.8(4) . . ?
C423 C422 C412 119.1(4) . . ?
C422 C423 C424 117.5(4) . . ?
C422 C423 C427 119.8(4) . . ?
C424 C423 C427 122.6(4) . . ?
C425 C424 C423 119.3(4) . . ?
C425 C424 H424 120.4 . . ?
C423 C424 H424 120.4 . . ?
C424 C425 C426 119.4(5) . . ?
C424 C425 H425 120.3 . . ?
C426 C425 H425 120.3 . . ?
N421 C426 C425 123.5(5) . . ?
N421 C426 H426 118.2 . . ?
C425 C426 H426 118.2 . . ?
C417 C427 C423 120.6(4) . . ?
C417 C427 H427 119.7 . . ?
C423 C427 H427 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Er1 O11 C110 C11 19.2(7) . . . . ?
Er1 O11 C110 C111 -159.6(3) . . . . ?
C120 C11 C110 O11 12.9(7) . . . . ?
C130 C11 C110 O11 -158.2(4) . . . . ?
C120 C11 C110 C111 -168.4(4) . . . . ?
C130 C11 C110 C111 20.5(7) . . . . ?
O11 C110 C111 C112 43.9(6) . . . . ?
C11 C110 C111 C112 -134.9(5) . . . . ?
O11 C110 C111 C116 -131.4(5) . . . . ?
C11 C110 C111 C116 49.8(7) . . . . ?
C116 C111 C112 C113 -1.1(8) . . . . ?
C110 C111 C112 C113 -176.6(5) . . . . ?
C111 C112 C113 C114 1.1(9) . . . . ?
C112 C113 C114 C115 -0.4(9) . . . . ?
C113 C114 C115 C116 -0.3(9) . . . . ?
C112 C111 C116 C115 0.3(8) . . . . ?
C110 C111 C116 C115 175.6(5) . . . . ?
C114 C115 C116 C111 0.4(8) . . . . ?
Er1 O12 C120 C11 -35.1(6) . . . . ?
Er1 O12 C120 C121 148.0(3) . . . . ?
C110 C11 C120 O12 -4.1(7) . . . . ?
C130 C11 C120 O12 167.1(4) . . . . ?
C110 C11 C120 C121 172.6(4) . . . . ?
C130 C11 C120 C121 -16.1(6) . . . . ?
O12 C120 C121 C126 137.0(5) . . . . ?
C11 C120 C121 C126 -40.0(6) . . . . ?
O12 C120 C121 C122 -39.8(6) . . . . ?
C11 C120 C121 C122 143.2(5) . . . . ?
C126 C121 C122 C123 1.9(7) . . . . ?
C120 C121 C122 C123 178.8(5) . . . . ?
C121 C122 C123 C124 -2.4(8) . . . . ?
C122 C123 C124 C125 1.0(9) . . . . ?
C123 C124 C125 C126 1.0(8) . . . . ?
C124 C125 C126 C121 -1.5(8) . . . . ?
C122 C121 C126 C125 0.1(7) . . . . ?
C120 C121 C126 C125 -176.7(4) . . . . ?
C110 C11 C130 O13 -68.7(6) . . . . ?
C120 C11 C130 O13 120.1(5) . . . . ?
C110 C11 C130 C131 109.6(5) . . . . ?
C120 C11 C130 C131 -61.6(6) . . . . ?
O13 C130 C131 C136 -19.6(7) . . . . ?
C11 C130 C131 C136 162.0(4) . . . . ?
O13 C130 C131 C132 157.8(5) . . . . ?
C11 C130 C131 C132 -20.7(6) . . . . ?
C136 C131 C132 C133 2.1(7) . . . . ?
C130 C131 C132 C133 -175.3(4) . . . . ?
C131 C132 C133 C134 -2.2(8) . . . . ?
C132 C133 C134 C135 1.8(8) . . . . ?
C133 C134 C135 C136 -1.4(8) . . . . ?
C134 C135 C136 C131 1.3(7) . . . . ?
C132 C131 C136 C135 -1.6(7) . . . . ?
C130 C131 C136 C135 175.7(4) . . . . ?
Er1 O21 C210 C21 -9.0(7) . . . . ?
Er1 O21 C210 C211 168.8(3) . . . . ?
C220 C21 C210 O21 -4.5(7) . . . . ?
C230 C21 C210 O21 173.7(4) . . . . ?
C220 C21 C210 C211 177.8(4) . . . . ?
C230 C21 C210 C211 -4.0(7) . . . . ?
O21 C210 C211 C212 99.9(6) . . . . ?
C21 C210 C211 C212 -82.2(6) . . . . ?
O21 C210 C211 C216 -75.2(6) . . . . ?
C21 C210 C211 C216 102.7(6) . . . . ?
C216 C211 C212 C213 -0.2(8) . . . . ?
C210 C211 C212 C213 -175.4(5) . . . . ?
C211 C212 C213 C214 -0.9(9) . . . . ?
C212 C213 C214 C215 1.8(9) . . . . ?
C213 C214 C215 C216 -1.7(8) . . . . ?
C212 C211 C216 C215 0.4(8) . . . . ?
C210 C211 C216 C215 175.6(5) . . . . ?
C214 C215 C216 C211 0.5(8) . . . . ?
Er1 O22 C220 C21 15.7(7) . . . . ?
Er1 O22 C220 C221 -164.6(3) . . . . ?
C210 C21 C220 O22 1.2(8) . . . . ?
C230 C21 C220 O22 -177.0(4) . . . . ?
C210 C21 C220 C221 -178.6(4) . . . . ?
C230 C21 C220 C221 3.3(7) . . . . ?
O22 C220 C221 C226 -135.2(5) . . . . ?
C21 C220 C221 C226 44.6(7) . . . . ?
O22 C220 C221 C222 48.8(6) . . . . ?
C21 C220 C221 C222 -131.4(5) . . . . ?
C226 C221 C222 C223 -2.0(8) . . . . ?
C220 C221 C222 C223 174.2(5) . . . . ?
C221 C222 C223 C224 0.0(9) . . . . ?
C222 C223 C224 C225 2.4(9) . . . . ?
C223 C224 C225 C226 -2.8(9) . . . . ?
C222 C221 C226 C225 1.6(8) . . . . ?
C220 C221 C226 C225 -174.4(5) . . . . ?
C224 C225 C226 C221 0.8(9) . . . . ?
C210 C21 C230 O23 57.0(7) . . . . ?
C220 C21 C230 O23 -124.8(5) . . . . ?
C210 C21 C230 C231 -118.6(5) . . . . ?
C220 C21 C230 C231 59.7(6) . . . . ?
O23 C230 C231 C232 -158.2(5) . . . . ?
C21 C230 C231 C232 17.5(7) . . . . ?
O23 C230 C231 C236 19.6(7) . . . . ?
C21 C230 C231 C236 -164.7(5) . . . . ?
C236 C231 C232 C233 -0.1(8) . . . . ?
C230 C231 C232 C233 177.7(5) . . . . ?
C231 C232 C233 C234 1.3(9) . . . . ?
C232 C233 C234 C235 -2.3(10) . . . . ?
C233 C234 C235 C236 2.1(10) . . . . ?
C234 C235 C236 C231 -0.8(9) . . . . ?
C232 C231 C236 C235 -0.1(8) . . . . ?
C230 C231 C236 C235 -178.0(5) . . . . ?
Er1 O31 C310 C31 4.0(7) . . . . ?
Er1 O31 C310 C311 -173.9(3) . . . . ?
C320 C31 C310 O31 -22.4(7) . . . . ?
C330 C31 C310 O31 162.9(4) . . . . ?
C320 C31 C310 C311 155.4(4) . . . . ?
C330 C31 C310 C311 -19.3(6) . . . . ?
O31 C310 C311 C312 -41.2(6) . . . . ?
C31 C310 C311 C312 140.8(5) . . . . ?
O31 C310 C311 C316 136.7(5) . . . . ?
C31 C310 C311 C316 -41.3(7) . . . . ?
C316 C311 C312 C313 3.4(8) . . . . ?
C310 C311 C312 C313 -178.7(5) . . . . ?
C311 C312 C313 C314 -0.9(9) . . . . ?
C312 C313 C314 C315 -2.4(10) . . . . ?
C313 C314 C315 C316 3.1(10) . . . . ?
C312 C311 C316 C315 -2.6(8) . . . . ?
C310 C311 C316 C315 179.5(5) . . . . ?
C314 C315 C316 C311 -0.6(9) . . . . ?
Er1 O32 C320 C31 50.1(5) . . . . ?
Er1 O32 C320 C321 -128.7(3) . . . . ?
C310 C31 C320 O32 -4.2(6) . . . . ?
C330 C31 C320 O32 170.3(4) . . . . ?
C310 C31 C320 C321 174.4(4) . . . . ?
C330 C31 C320 C321 -11.1(6) . . . . ?
O32 C320 C321 C326 132.2(4) . . . . ?
C31 C320 C321 C326 -46.5(6) . . . . ?
O32 C320 C321 C322 -39.3(6) . . . . ?
C31 C320 C321 C322 142.0(4) . . . . ?
C326 C321 C322 C323 0.6(7) . . . . ?
C320 C321 C322 C323 172.4(4) . . . . ?
C321 C322 C323 C324 -1.2(7) . . . . ?
C322 C323 C324 C325 0.8(7) . . . . ?
C323 C324 C325 C326 0.1(7) . . . . ?
C322 C321 C326 C325 0.2(7) . . . . ?
C320 C321 C326 C325 -171.2(4) . . . . ?
C324 C325 C326 C321 -0.6(7) . . . . ?
C320 C31 C330 O33 -42.1(7) . . . . ?
C310 C31 C330 O33 132.5(5) . . . . ?
C320 C31 C330 C331 136.4(4) . . . . ?
C310 C31 C330 C331 -49.0(6) . . . . ?
O33 C330 C331 C336 -33.1(7) . . . . ?
C31 C330 C331 C336 148.3(5) . . . . ?
O33 C330 C331 C332 145.6(5) . . . . ?
C31 C330 C331 C332 -33.0(7) . . . . ?
C336 C331 C332 C333 0.5(8) . . . . ?
C330 C331 C332 C333 -178.2(5) . . . . ?
C331 C332 C333 C334 -2.4(9) . . . . ?
C332 C333 C334 C335 2.7(10) . . . . ?
C333 C334 C335 C336 -1.2(10) . . . . ?
C332 C331 C336 C335 1.0(8) . . . . ?
C330 C331 C336 C335 179.8(5) . . . . ?
C334 C335 C336 C331 -0.6(9) . . . . ?
C416 N411 C412 C413 1.0(6) . . . . ?
Er1 N411 C412 C413 168.5(3) . . . . ?
C416 N411 C412 C422 -177.9(4) . . . . ?
Er1 N411 C412 C422 -10.4(5) . . . . ?
N411 C412 C413 C414 -1.0(6) . . . . ?
C422 C412 C413 C414 177.9(4) . . . . ?
N411 C412 C413 C417 179.9(4) . . . . ?
C422 C412 C413 C417 -1.2(6) . . . . ?
C412 C413 C414 C415 -0.3(6) . . . . ?
C417 C413 C414 C415 178.8(4) . . . . ?
C413 C414 C415 C416 1.5(6) . . . . ?
C412 N411 C416 C415 0.3(6) . . . . ?
Er1 N411 C416 C415 -166.7(3) . . . . ?
C414 C415 C416 N411 -1.6(7) . . . . ?
C412 C413 C417 C427 0.0(7) . . . . ?
C414 C413 C417 C427 -179.1(4) . . . . ?
C426 N421 C422 C423 1.2(6) . . . . ?
Er1 N421 C422 C423 -170.1(3) . . . . ?
C426 N421 C422 C412 -179.5(4) . . . . ?
Er1 N421 C422 C412 9.1(5) . . . . ?
N411 C412 C422 N421 1.0(6) . . . . ?
C413 C412 C422 N421 -178.0(4) . . . . ?
N411 C412 C422 C423 -179.7(4) . . . . ?
C413 C412 C422 C423 1.4(6) . . . . ?
N421 C422 C423 C424 -1.3(6) . . . . ?
C412 C422 C423 C424 179.5(4) . . . . ?
N421 C422 C423 C427 179.0(4) . . . . ?
C412 C422 C423 C427 -0.3(6) . . . . ?
C422 C423 C424 C425 0.3(7) . . . . ?
C427 C423 C424 C425 -179.9(4) . . . . ?
C423 C424 C425 C426 0.6(7) . . . . ?
C422 N421 C426 C425 -0.3(7) . . . . ?
Er1 N421 C426 C425 170.9(4) . . . . ?
C424 C425 C426 N421 -0.6(7) . . . . ?
C413 C417 C427 C423 1.1(7) . . . . ?
C422 C423 C427 C417 -0.9(7) . . . . ?
C424 C423 C427 C417 179.3(5) . . . . ?

_refine_diff_density_max         1.447
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.117

####################################################################### 
# 
# 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_bbd093
_database_code_depnum_ccdc_archive 'CCDC 1587890'
_audit_update_record             
;
2017-11-28 deposited with the CCDC.
2018-05-16 downloaded from the CCDC.
;

_audit_creation_date             2013-02-14T14:11:36-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C69 H56 Ho O11.50'
_chemical_formula_moiety         'C68 H53 Ho O11, 1/2(C2 H6 O)'
_chemical_formula_weight         1234.07

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_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'

_cell_length_a                   12.7743(4)
_cell_length_b                   13.8632(4)
_cell_length_c                   17.0964(4)
_cell_angle_alpha                100.360(2)
_cell_angle_beta                 100.374(2)
_cell_angle_gamma                102.132(3)
_cell_volume                     2836.07(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    31650
_cell_measurement_theta_min      3.0025
_cell_measurement_theta_max      34.2009

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1258
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.0716
0 -1 0 0.0806
-1 -2 8 0.0527
1 -2 8 0.0903
-3 1 2 0.1237
3 1 -2 0.1417
0 0 -1 0.0886

_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.46
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
    CrysAlisPro, Oxford Diffraction Ltd.,
Analytical numeric absorption correction using a multifaceted crystal
         model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897

;
_exptl_absorpt_correction_T_min  0.674
_exptl_absorpt_correction_T_max  0.832

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 16.0009
_diffrn_orient_matrix_ub_11      -0.0098889
_diffrn_orient_matrix_ub_12      0.0480291
_diffrn_orient_matrix_ub_13      -0.0022396
_diffrn_orient_matrix_ub_21      0.0013642
_diffrn_orient_matrix_ub_22      0.0105926
_diffrn_orient_matrix_ub_23      0.0424078
_diffrn_orient_matrix_ub_31      0.0575137
_diffrn_orient_matrix_ub_32      0.021712
_diffrn_orient_matrix_ub_33      0.0085897
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_number            78818
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         33
_diffrn_reflns_theta_full        33
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_reflns_number_total             21339
_reflns_number_gt                18452
_reflns_threshold_expression     I>2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_cell_refinement       
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction        
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'OrtepII (Johnson, C. K. (1976)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'


#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.

The methyl group of the coordinated ethanol molecule was modelled as being
disordered over two sites with occupancies constrained to 0.5 after trial
refinement.
The site occupancy of the solvent ethanol molecule was constrained to 0.5 from
trial refinement and molecular interaction considerations.
The water molecule and ethanolic hydrogen atoms were located and refined with
geometries restrained to ideal values.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0554P)²+5.1815P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         21339
_refine_ls_number_parameters     763
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0503
_refine_ls_wR_factor_ref         0.1294
_refine_ls_wR_factor_gt          0.1237
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0
_refine_diff_density_max         4.897
_refine_diff_density_min         -2.881
_refine_diff_density_rms         0.127

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ho1 Ho 0.489507(11) 0.265563(9) 0.626785(7) 0.02647(4) Uani 1 1 d . . .
C11 C 0.3263(3) 0.1863(2) 0.77737(16) 0.0270(5) Uani 1 1 d . . .
C110 C 0.3459(3) 0.1117(2) 0.71663(17) 0.0290(6) Uani 1 1 d . . .
O11 O 0.3676(2) 0.12687(16) 0.64957(13) 0.0339(5) Uani 1 1 d . . .
C111 C 0.3239(2) 0.3694(2) 0.83391(17) 0.0259(5) Uani 1 1 d . . .
C112 C 0.4042(3) 0.4591(2) 0.8695(2) 0.0312(6) Uani 1 1 d . . .
H112 H 0.4748 0.4676 0.8573 0.037 Uiso 1 1 calc R . .
C113 C 0.3817(3) 0.5364(3) 0.9229(2) 0.0384(7) Uani 1 1 d . . .
H113 H 0.4374 0.5966 0.9484 0.046 Uiso 1 1 calc R . .
C114 C 0.2779(3) 0.5250(3) 0.9385(2) 0.0414(8) Uani 1 1 d . . .
H114 H 0.2618 0.5781 0.9741 0.05 Uiso 1 1 calc R . .
C115 C 0.1967(3) 0.4357(3) 0.9022(2) 0.0385(7) Uani 1 1 d . . .
H115 H 0.1254 0.4282 0.9132 0.046 Uiso 1 1 calc R . .
C116 C 0.2196(3) 0.3579(3) 0.8502(2) 0.0324(6) Uani 1 1 d . . .
H116 H 0.1644 0.297 0.8257 0.039 Uiso 1 1 calc R . .
C120 C 0.3516(2) 0.2906(2) 0.77446(16) 0.0254(5) Uani 1 1 d . . .
O12 O 0.39892(19) 0.32561(16) 0.72319(13) 0.0297(4) Uani 1 1 d . . .
C121 C 0.3494(3) 0.0093(2) 0.73247(18) 0.0307(6) Uani 1 1 d . . .
C122 C 0.3045(3) -0.0775(2) 0.6702(2) 0.0365(7) Uani 1 1 d . . .
H122 H 0.267 -0.0721 0.6184 0.044 Uiso 1 1 calc R . .
C123 C 0.3139(4) -0.1717(3) 0.6830(2) 0.0429(8) Uani 1 1 d . . .
H123 H 0.2801 -0.2307 0.6409 0.052 Uiso 1 1 calc R . .
C124 C 0.3725(4) -0.1800(3) 0.7570(2) 0.0438(8) Uani 1 1 d . . .
H124 H 0.3807 -0.2443 0.7651 0.053 Uiso 1 1 calc R . .
C125 C 0.4188(4) -0.0944(3) 0.8188(2) 0.0431(8) Uani 1 1 d . . .
H125 H 0.4593 -0.0997 0.8695 0.052 Uiso 1 1 calc R . .
C126 C 0.4063(3) 0.0004(2) 0.8072(2) 0.0393(8) Uani 1 1 d . . .
H126 H 0.4367 0.0588 0.8504 0.047 Uiso 1 1 calc R . .
C130 C 0.2885(3) 0.1580(2) 0.84954(18) 0.0320(6) Uani 1 1 d . . .
O13 O 0.3366(2) 0.20359(19) 0.91910(14) 0.0385(5) Uani 1 1 d . . .
C131 C 0.1869(3) 0.0752(3) 0.8370(2) 0.0423(8) Uani 1 1 d . . .
C132 C 0.1686(4) 0.0344(3) 0.9045(3) 0.0540(11) Uani 1 1 d . . .
H132 H 0.2221 0.0575 0.9546 0.065 Uiso 1 1 calc R . .
C133 C 0.0751(5) -0.0379(4) 0.8987(4) 0.0761(18) Uani 1 1 d . . .
H133 H 0.0642 -0.0654 0.9445 0.091 Uiso 1 1 calc R . .
C134 C -0.0034(5) -0.0710(5) 0.8268(4) 0.085(2) Uani 1 1 d . . .
H134 H -0.0698 -0.1193 0.8235 0.102 Uiso 1 1 calc R . .
C135 C 0.0146(4) -0.0336(4) 0.7592(4) 0.0689(14) Uani 1 1 d . . .
H135 H -0.0383 -0.0589 0.7088 0.083 Uiso 1 1 calc R . .
C136 C 0.1096(4) 0.0408(3) 0.7642(3) 0.0525(10) Uani 1 1 d . . .
H136 H 0.1208 0.0673 0.718 0.063 Uiso 1 1 calc R . .
C21 C 0.7514(3) 0.2102(3) 0.73166(19) 0.0341(6) Uani 1 1 d . . .
O21 O 0.6530(2) 0.23104(19) 0.60779(13) 0.0343(5) Uani 1 1 d . . .
C210 C 0.7426(3) 0.2301(2) 0.65219(18) 0.0305(6) Uani 1 1 d . . .
C211 C 0.8427(3) 0.2516(2) 0.61727(19) 0.0341(6) Uani 1 1 d . . .
C212 C 0.8271(3) 0.2341(3) 0.5326(2) 0.0413(8) Uani 1 1 d . . .
H212 H 0.755 0.2075 0.4991 0.05 Uiso 1 1 calc R . .
C213 C 0.9168(4) 0.2555(3) 0.4968(2) 0.0458(9) Uani 1 1 d . . .
H213 H 0.9054 0.2431 0.439 0.055 Uiso 1 1 calc R . .
C214 C 1.0211(4) 0.2941(4) 0.5444(3) 0.0564(11) Uani 1 1 d . . .
H214 H 1.0828 0.3045 0.5202 0.068 Uiso 1 1 calc R . .
C215 C 1.0348(4) 0.3178(5) 0.6280(3) 0.082(2) Uani 1 1 d . . .
H215 H 1.106 0.3495 0.6615 0.098 Uiso 1 1 calc R . .
C216 C 0.9460(4) 0.2959(4) 0.6644(3) 0.0621(13) Uani 1 1 d . . .
H216 H 0.9574 0.3119 0.7222 0.075 Uiso 1 1 calc R . .
C220 C 0.6611(3) 0.2048(2) 0.76997(18) 0.0324(6) Uani 1 1 d . . .
O22 O 0.57486(19) 0.22729(18) 0.74367(13) 0.0321(4) Uani 1 1 d . . .
C221 C 0.6637(3) 0.1666(3) 0.8467(2) 0.0392(7) Uani 1 1 d . . .
C222 C 0.6218(3) 0.2149(2) 0.90824(18) 0.0332(6) Uani 1 1 d . . .
H222 H 0.5926 0.2712 0.9013 0.04 Uiso 1 1 calc R . .
C223 C 0.6227(4) 0.1803(3) 0.9799(2) 0.0483(9) Uani 1 1 d . . .
H223 H 0.5978 0.2153 1.023 0.058 Uiso 1 1 calc R . .
C224 C 0.6602(6) 0.0947(4) 0.9883(3) 0.0733(17) Uani 1 1 d . . .
H224 H 0.6602 0.0707 1.037 0.088 Uiso 1 1 calc R . .
C225 C 0.6974(6) 0.0445(4) 0.9258(3) 0.0756(18) Uani 1 1 d . . .
H225 H 0.7226 -0.0141 0.9315 0.091 Uiso 1 1 calc R . .
C226 C 0.6982(5) 0.0794(3) 0.8542(2) 0.0550(12) Uani 1 1 d . . .
H226 H 0.7222 0.0437 0.8109 0.066 Uiso 1 1 calc R . .
C230 C 0.8473(4) 0.1818(3) 0.7693(3) 0.0485(9) Uani 1 1 d . . .
O23 O 0.8854(3) 0.1181(3) 0.7303(2) 0.0665(9) Uani 1 1 d . . .
C231 C 0.9067(4) 0.2329(4) 0.8563(3) 0.0513(10) Uani 1 1 d . . .
C232 C 0.9800(4) 0.1886(4) 0.8973(3) 0.0557(10) Uani 1 1 d . . .
H232 H 0.9933 0.1277 0.8702 0.067 Uiso 1 1 calc R . .
C233 C 1.0341(4) 0.2322(4) 0.9773(3) 0.0612(12) Uani 1 1 d . . .
H233 H 1.0867 0.2025 1.0038 0.073 Uiso 1 1 calc R . .
C234 C 1.0141(4) 0.3161(5) 1.0187(3) 0.0690(15) Uani 1 1 d . . .
H234 H 1.0482 0.3427 1.0748 0.083 Uiso 1 1 calc R . .
C235 C 0.9430(4) 0.3630(5) 0.9782(4) 0.0766(18) Uani 1 1 d . . .
H235 H 0.9307 0.4237 1.0064 0.092 Uiso 1 1 calc R . .
C236 C 0.8892(4) 0.3230(4) 0.8968(3) 0.0611(12) Uani 1 1 d . . .
H236 H 0.8414 0.3564 0.8693 0.073 Uiso 1 1 calc R . .
C31 C 0.6923(2) 0.5073(2) 0.61991(16) 0.0229(5) Uani 1 1 d . . .
C310 C 0.6582(2) 0.4986(2) 0.69422(16) 0.0252(5) Uani 1 1 d . . .
O31 O 0.60181(19) 0.41830(16) 0.70461(12) 0.0308(4) Uani 1 1 d . . .
C311 C 0.6798(2) 0.5896(2) 0.76328(16) 0.0257(5) Uani 1 1 d . . .
C312 C 0.6854(3) 0.5741(3) 0.84262(17) 0.0308(6) Uani 1 1 d . . .
H312 H 0.6877 0.5095 0.853 0.037 Uiso 1 1 calc R . .
C313 C 0.6874(3) 0.6533(3) 0.90607(19) 0.0379(7) Uani 1 1 d . . .
H313 H 0.6928 0.6432 0.96 0.045 Uiso 1 1 calc R . .
C314 C 0.6815(3) 0.7471(3) 0.8908(2) 0.0410(8) Uani 1 1 d . . .
H314 H 0.681 0.8006 0.934 0.049 Uiso 1 1 calc R . .
C315 C 0.6763(3) 0.7629(3) 0.8120(2) 0.0375(7) Uani 1 1 d . . .
H315 H 0.6728 0.8273 0.8017 0.045 Uiso 1 1 calc R . .
C316 C 0.6762(3) 0.6845(2) 0.74880(18) 0.0304(6) Uani 1 1 d . . .
H316 H 0.6736 0.6957 0.6954 0.037 Uiso 1 1 calc R . .
C320 C 0.6321(2) 0.4367(2) 0.54584(16) 0.0217(4) Uani 1 1 d . . .
O32 O 0.54635(17) 0.36903(15) 0.54068(12) 0.0257(4) Uani 1 1 d . . .
C321 C 0.6676(2) 0.44227(19) 0.46738(16) 0.0221(4) Uani 1 1 d . . .
C322 C 0.5878(2) 0.4364(2) 0.39797(16) 0.0254(5) Uani 1 1 d . . .
H322 H 0.5128 0.4273 0.4008 0.03 Uiso 1 1 calc R . .
C323 C 0.6178(3) 0.4438(2) 0.32458(17) 0.0285(5) Uani 1 1 d . . .
H323 H 0.5639 0.4423 0.2779 0.034 Uiso 1 1 calc R . .
C324 C 0.7265(3) 0.4533(2) 0.31959(18) 0.0310(6) Uani 1 1 d . . .
H324 H 0.7472 0.4593 0.2697 0.037 Uiso 1 1 calc R . .
C325 C 0.8052(3) 0.4541(3) 0.38766(19) 0.0326(6) Uani 1 1 d . . .
H325 H 0.8789 0.4573 0.3835 0.039 Uiso 1 1 calc R . .
C326 C 0.7761(2) 0.4502(2) 0.46183(18) 0.0277(5) Uani 1 1 d . . .
H326 H 0.8305 0.4529 0.5087 0.033 Uiso 1 1 calc R . .
C330 C 0.7835(2) 0.5932(2) 0.62061(16) 0.0255(5) Uani 1 1 d . . .
O33 O 0.77729(19) 0.64792(16) 0.57138(13) 0.0308(4) Uani 1 1 d . . .
C331 C 0.8894(3) 0.6120(2) 0.68187(18) 0.0308(6) Uani 1 1 d . . .
C332 C 0.9672(3) 0.7036(3) 0.6960(2) 0.0436(8) Uani 1 1 d . . .
H332 H 0.9521 0.7543 0.6681 0.052 Uiso 1 1 calc R . .
C333 C 1.0680(3) 0.7213(4) 0.7516(3) 0.0552(11) Uani 1 1 d . . .
H333 H 1.121 0.784 0.761 0.066 Uiso 1 1 calc R . .
C334 C 1.0910(3) 0.6492(4) 0.7924(2) 0.0517(11) Uani 1 1 d . . .
H334 H 1.1588 0.6624 0.8309 0.062 Uiso 1 1 calc R . .
C335 C 1.0163(3) 0.5584(4) 0.7775(2) 0.0494(9) Uani 1 1 d . . .
H335 H 1.0331 0.5078 0.8049 0.059 Uiso 1 1 calc R . .
C336 C 0.9153(3) 0.5387(3) 0.7226(2) 0.0389(7) Uani 1 1 d . . .
H336 H 0.8639 0.475 0.7129 0.047 Uiso 1 1 calc R . .
O1 O 0.3263(2) 0.3113(2) 0.56639(16) 0.0400(6) Uani 1 1 d D . .
O41 O 0.4271(3) 0.1454(2) 0.50073(15) 0.0497(7) Uani 1 1 d D B .
C41 C 0.4739(6) 0.1358(5) 0.4308(3) 0.086(2) Uani 1 1 d D . .
H41A H 0.5108 0.2049 0.4279 0.103 Uiso 0.5 1 calc PR A 1
H41B H 0.5322 0.0995 0.4414 0.103 Uiso 0.5 1 calc PR A 1
H41C H 0.4578 0.1877 0.4009 0.103 Uiso 0.5 1 d PR A 2
H41D H 0.5547 0.1507 0.4499 0.103 Uiso 0.5 1 d PR A 2
C42 C 0.4100(16) 0.0892(15) 0.3562(9) 0.092(4) Uani 0.5 1 d P B 1
H42A H 0.4557 0.0881 0.3158 0.138 Uiso 0.5 1 calc PR B 1
H42B H 0.3545 0.1262 0.342 0.138 Uiso 0.5 1 calc PR B 1
H42C H 0.3736 0.0197 0.3564 0.138 Uiso 0.5 1 calc PR B 1
C43 C 0.4377(16) 0.0405(14) 0.3769(9) 0.092(4) Uani 0.5 1 d P B 2
H43A H 0.4755 0.0403 0.3318 0.138 Uiso 0.5 1 calc PR B 2
H43B H 0.3582 0.0258 0.3552 0.138 Uiso 0.5 1 calc PR B 2
H43C H 0.4542 -0.0113 0.406 0.138 Uiso 0.5 1 calc PR B 2
O51 O 0.2130(5) 0.0164(5) 0.4350(4) 0.0565(16) Uani 0.5 1 d PD . .
H51 H 0.1889 -0.0332 0.3947 0.085 Uiso 0.5 1 calc PR . .
C51 C 0.1301(10) 0.0383(16) 0.4648(7) 0.122(7) Uani 0.5 1 d PDU . .
H51A H 0.0715 -0.0255 0.451 0.146 Uiso 0.5 1 calc PR . .
H51B H 0.1015 0.0843 0.4333 0.146 Uiso 0.5 1 calc PR . .
C52 C 0.139(3) 0.079(3) 0.5434(13) 0.212(13) Uani 0.5 1 d PDU . .
H52A H 0.0667 0.0834 0.5526 0.317 Uiso 0.5 1 calc PR . .
H52B H 0.1886 0.1475 0.5579 0.317 Uiso 0.5 1 calc PR . .
H52C H 0.1694 0.0372 0.5773 0.317 Uiso 0.5 1 calc PR . .
H1A H 0.319(6) 0.352(4) 0.609(2) 0.10(2) Uiso 1 1 d D . .
H1B H 0.314(5) 0.324(4) 0.5190(15) 0.068(16) Uiso 1 1 d D . .
H41 H 0.375(4) 0.083(3) 0.492(3) 0.102 Uiso 1 1 d D . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ho1 O22 2.303(2) . ?
Ho1 O21 2.303(2) . ?
Ho1 O31 2.310(2) . ?
Ho1 O12 2.312(2) . ?
Ho1 O32 2.3363(18) . ?
Ho1 O11 2.346(2) . ?
Ho1 O41 2.364(3) . ?
Ho1 O1 2.415(3) . ?
C11 C110 1.423(4) . ?
C11 C120 1.425(4) . ?
C11 C130 1.490(4) . ?
C110 O11 1.270(3) . ?
C110 C121 1.500(4) . ?
C111 C112 1.391(4) . ?
C111 C116 1.392(4) . ?
C111 C120 1.498(4) . ?
C112 C113 1.391(5) . ?
C112 H112 0.95 . ?
C113 C114 1.382(5) . ?
C113 H113 0.95 . ?
C114 C115 1.395(6) . ?
C114 H114 0.95 . ?
C115 C116 1.387(5) . ?
C115 H115 0.95 . ?
C116 H116 0.95 . ?
C120 O12 1.261(3) . ?
C121 C126 1.391(5) . ?
C121 C122 1.393(4) . ?
C122 C123 1.389(5) . ?
C122 H122 0.95 . ?
C123 C124 1.386(6) . ?
C123 H123 0.95 . ?
C124 C125 1.380(5) . ?
C124 H124 0.95 . ?
C125 C126 1.401(5) . ?
C125 H125 0.95 . ?
C126 H126 0.95 . ?
C130 O13 1.223(4) . ?
C130 C131 1.495(5) . ?
C131 C136 1.378(6) . ?
C131 C132 1.407(5) . ?
C132 C133 1.365(6) . ?
C132 H132 0.95 . ?
C133 C134 1.373(9) . ?
C133 H133 0.95 . ?
C134 C135 1.386(9) . ?
C134 H134 0.95 . ?
C135 C136 1.396(6) . ?
C135 H135 0.95 . ?
C136 H136 0.95 . ?
C21 C220 1.422(5) . ?
C21 C210 1.424(4) . ?
C21 C230 1.442(5) . ?
O21 C210 1.259(4) . ?
C210 C211 1.503(5) . ?
C211 C216 1.366(6) . ?
C211 C212 1.394(5) . ?
C212 C213 1.397(5) . ?
C212 H212 0.95 . ?
C213 C214 1.370(6) . ?
C213 H213 0.95 . ?
C214 C215 1.378(7) . ?
C214 H214 0.95 . ?
C215 C216 1.393(6) . ?
C215 H215 0.95 . ?
C216 H216 0.95 . ?
C220 O22 1.236(4) . ?
C220 C221 1.499(4) . ?
C221 C226 1.391(5) . ?
C221 C222 1.393(5) . ?
C222 C223 1.392(4) . ?
C222 H222 0.95 . ?
C223 C224 1.391(6) . ?
C223 H223 0.95 . ?
C224 C225 1.381(7) . ?
C224 H224 0.95 . ?
C225 C226 1.394(5) . ?
C225 H225 0.95 . ?
C226 H226 0.95 . ?
C230 O23 1.243(5) . ?
C230 C231 1.509(6) . ?
C231 C232 1.381(7) . ?
C231 C236 1.398(7) . ?
C232 C233 1.379(7) . ?
C232 H232 0.95 . ?
C233 C234 1.347(8) . ?
C233 H233 0.95 . ?
C234 C235 1.381(9) . ?
C234 H234 0.95 . ?
C235 C236 1.390(8) . ?
C235 H235 0.95 . ?
C236 H236 0.95 . ?
C31 C320 1.428(4) . ?
C31 C310 1.432(4) . ?
C31 C330 1.478(4) . ?
C310 O31 1.253(3) . ?
C310 C311 1.504(4) . ?
C311 C316 1.390(4) . ?
C311 C312 1.403(4) . ?
C312 C313 1.390(5) . ?
C312 H312 0.95 . ?
C313 C314 1.385(6) . ?
C313 H313 0.95 . ?
C314 C315 1.394(5) . ?
C314 H314 0.95 . ?
C315 C316 1.388(4) . ?
C315 H315 0.95 . ?
C316 H316 0.95 . ?
C320 O32 1.261(3) . ?
C320 C321 1.501(3) . ?
C321 C326 1.390(4) . ?
C321 C322 1.396(4) . ?
C322 C323 1.391(4) . ?
C322 H322 0.95 . ?
C323 C324 1.386(4) . ?
C323 H323 0.95 . ?
C324 C325 1.391(5) . ?
C324 H324 0.95 . ?
C325 C326 1.391(4) . ?
C325 H325 0.95 . ?
C326 H326 0.95 . ?
C330 O33 1.233(3) . ?
C330 C331 1.496(4) . ?
C331 C332 1.391(5) . ?
C331 C336 1.392(5) . ?
C332 C333 1.401(6) . ?
C332 H332 0.95 . ?
C333 C334 1.369(7) . ?
C333 H333 0.95 . ?
C334 C335 1.361(7) . ?
C334 H334 0.95 . ?
C335 C336 1.394(5) . ?
C335 H335 0.95 . ?
C336 H336 0.95 . ?
O1 H1A 0.872(19) . ?
O1 H1B 0.857(19) . ?
O41 C41 1.427(5) . ?
O41 H41 0.946(19) . ?
C41 C42 1.349(16) . ?
C41 C43 1.400(18) . ?
C41 H41A 0.99 . ?
C41 H41B 0.99 . ?
C41 H41C 0.99 . ?
C41 H41D 0.99 . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
C43 H43A 0.98 . ?
C43 H43B 0.98 . ?
C43 H43C 0.98 . ?
O51 C51 1.323(12) . ?
O51 H51 0.84 . ?
C51 C52 1.335(17) . ?
C51 H51A 0.99 . ?
C51 H51B 0.99 . ?
C52 H52A 0.98 . ?
C52 H52B 0.98 . ?
C52 H52C 0.98 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O22 Ho1 O21 71.56(8) . . ?
O22 Ho1 O31 75.15(8) . . ?
O21 Ho1 O31 83.66(9) . . ?
O22 Ho1 O12 76.74(8) . . ?
O21 Ho1 O12 144.38(8) . . ?
O31 Ho1 O12 72.74(8) . . ?
O22 Ho1 O32 134.74(8) . . ?
O21 Ho1 O32 75.97(8) . . ?
O31 Ho1 O32 70.65(7) . . ?
O12 Ho1 O32 118.50(7) . . ?
O22 Ho1 O11 72.99(8) . . ?
O21 Ho1 O11 112.73(9) . . ?
O31 Ho1 O11 136.50(7) . . ?
O12 Ho1 O11 71.70(8) . . ?
O32 Ho1 O11 150.55(8) . . ?
O22 Ho1 O41 122.14(10) . . ?
O21 Ho1 O41 79.80(10) . . ?
O31 Ho1 O41 149.73(8) . . ?
O12 Ho1 O41 132.30(10) . . ?
O32 Ho1 O41 80.79(8) . . ?
O11 Ho1 O41 73.65(8) . . ?
O22 Ho1 O1 142.70(8) . . ?
O21 Ho1 O1 145.74(8) . . ?
O31 Ho1 O1 103.25(9) . . ?
O12 Ho1 O1 67.59(9) . . ?
O32 Ho1 O1 74.97(8) . . ?
O11 Ho1 O1 85.48(9) . . ?
O41 Ho1 O1 78.01(11) . . ?
C110 C11 C120 121.0(2) . . ?
C110 C11 C130 120.3(2) . . ?
C120 C11 C130 118.5(3) . . ?
O11 C110 C11 124.4(3) . . ?
O11 C110 C121 115.6(3) . . ?
C11 C110 C121 119.9(2) . . ?
C110 O11 Ho1 128.49(18) . . ?
C112 C111 C116 119.8(3) . . ?
C112 C111 C120 117.9(3) . . ?
C116 C111 C120 122.2(3) . . ?
C113 C112 C111 120.4(3) . . ?
C113 C112 H112 119.8 . . ?
C111 C112 H112 119.8 . . ?
C114 C113 C112 119.7(3) . . ?
C114 C113 H113 120.2 . . ?
C112 C113 H113 120.2 . . ?
C113 C114 C115 120.2(3) . . ?
C113 C114 H114 119.9 . . ?
C115 C114 H114 119.9 . . ?
C116 C115 C114 120.2(3) . . ?
C116 C115 H115 119.9 . . ?
C114 C115 H115 119.9 . . ?
C115 C116 C111 119.8(3) . . ?
C115 C116 H116 120.1 . . ?
C111 C116 H116 120.1 . . ?
O12 C120 C11 124.3(3) . . ?
O12 C120 C111 113.7(2) . . ?
C11 C120 C111 122.0(2) . . ?
C120 O12 Ho1 136.1(2) . . ?
C126 C121 C122 118.9(3) . . ?
C126 C121 C110 120.4(3) . . ?
C122 C121 C110 120.4(3) . . ?
C123 C122 C121 120.6(3) . . ?
C123 C122 H122 119.7 . . ?
C121 C122 H122 119.7 . . ?
C124 C123 C122 120.3(3) . . ?
C124 C123 H123 119.9 . . ?
C122 C123 H123 119.9 . . ?
C125 C124 C123 119.6(3) . . ?
C125 C124 H124 120.2 . . ?
C123 C124 H124 120.2 . . ?
C124 C125 C126 120.3(4) . . ?
C124 C125 H125 119.8 . . ?
C126 C125 H125 119.8 . . ?
C121 C126 C125 120.2(3) . . ?
C121 C126 H126 119.9 . . ?
C125 C126 H126 119.9 . . ?
O13 C130 C11 121.4(3) . . ?
O13 C130 C131 119.0(3) . . ?
C11 C130 C131 119.6(3) . . ?
C136 C131 C132 119.4(4) . . ?
C136 C131 C130 123.1(3) . . ?
C132 C131 C130 117.5(4) . . ?
C133 C132 C131 120.8(5) . . ?
C133 C132 H132 119.6 . . ?
C131 C132 H132 119.6 . . ?
C132 C133 C134 120.1(5) . . ?
C132 C133 H133 120 . . ?
C134 C133 H133 120 . . ?
C133 C134 C135 119.9(4) . . ?
C133 C134 H134 120.1 . . ?
C135 C134 H134 120.1 . . ?
C134 C135 C136 120.7(5) . . ?
C134 C135 H135 119.7 . . ?
C136 C135 H135 119.7 . . ?
C131 C136 C135 119.1(4) . . ?
C131 C136 H136 120.4 . . ?
C135 C136 H136 120.4 . . ?
C220 C21 C210 120.8(3) . . ?
C220 C21 C230 119.1(3) . . ?
C210 C21 C230 119.6(3) . . ?
C210 O21 Ho1 136.95(19) . . ?
O21 C210 C21 123.0(3) . . ?
O21 C210 C211 116.5(3) . . ?
C21 C210 C211 120.5(3) . . ?
C216 C211 C212 118.8(3) . . ?
C216 C211 C210 123.1(3) . . ?
C212 C211 C210 117.8(3) . . ?
C211 C212 C213 120.3(4) . . ?
C211 C212 H212 119.8 . . ?
C213 C212 H212 119.8 . . ?
C214 C213 C212 120.4(4) . . ?
C214 C213 H213 119.8 . . ?
C212 C213 H213 119.8 . . ?
C213 C214 C215 118.7(4) . . ?
C213 C214 H214 120.7 . . ?
C215 C214 H214 120.7 . . ?
C214 C215 C216 121.2(5) . . ?
C214 C215 H215 119.4 . . ?
C216 C215 H215 119.4 . . ?
C211 C216 C215 120.3(4) . . ?
C211 C216 H216 119.9 . . ?
C215 C216 H216 119.9 . . ?
O22 C220 C21 124.9(3) . . ?
O22 C220 C221 114.6(3) . . ?
C21 C220 C221 120.5(3) . . ?
C220 O22 Ho1 138.40(19) . . ?
C226 C221 C222 119.9(3) . . ?
C226 C221 C220 121.0(3) . . ?
C222 C221 C220 118.8(3) . . ?
C223 C222 C221 119.8(3) . . ?
C223 C222 H222 120.1 . . ?
C221 C222 H222 120.1 . . ?
C222 C223 C224 120.1(3) . . ?
C222 C223 H223 120 . . ?
C224 C223 H223 120 . . ?
C225 C224 C223 119.8(4) . . ?
C225 C224 H224 120.1 . . ?
C223 C224 H224 120.1 . . ?
C224 C225 C226 120.5(4) . . ?
C224 C225 H225 119.8 . . ?
C226 C225 H225 119.8 . . ?
C221 C226 C225 119.6(4) . . ?
C221 C226 H226 120.2 . . ?
C225 C226 H226 120.2 . . ?
O23 C230 C21 121.1(4) . . ?
O23 C230 C231 118.5(4) . . ?
C21 C230 C231 120.3(4) . . ?
C232 C231 C236 119.0(5) . . ?
C232 C231 C230 118.9(4) . . ?
C236 C231 C230 122.1(4) . . ?
C233 C232 C231 120.3(5) . . ?
C233 C232 H232 119.8 . . ?
C231 C232 H232 119.8 . . ?
C234 C233 C232 121.5(5) . . ?
C234 C233 H233 119.2 . . ?
C232 C233 H233 119.2 . . ?
C233 C234 C235 119.0(5) . . ?
C233 C234 H234 120.5 . . ?
C235 C234 H234 120.5 . . ?
C234 C235 C236 121.2(6) . . ?
C234 C235 H235 119.4 . . ?
C236 C235 H235 119.4 . . ?
C235 C236 C231 118.8(5) . . ?
C235 C236 H236 120.6 . . ?
C231 C236 H236 120.6 . . ?
C320 C31 C310 119.0(2) . . ?
C320 C31 C330 121.6(2) . . ?
C310 C31 C330 119.3(2) . . ?
O31 C310 C31 123.5(3) . . ?
O31 C310 C311 115.0(2) . . ?
C31 C310 C311 121.2(2) . . ?
C310 O31 Ho1 138.65(18) . . ?
C316 C311 C312 119.5(3) . . ?
C316 C311 C310 121.4(2) . . ?
C312 C311 C310 118.3(3) . . ?
C313 C312 C311 120.0(3) . . ?
C313 C312 H312 120 . . ?
C311 C312 H312 120 . . ?
C314 C313 C312 120.1(3) . . ?
C314 C313 H313 119.9 . . ?
C312 C313 H313 119.9 . . ?
C313 C314 C315 120.0(3) . . ?
C313 C314 H314 120 . . ?
C315 C314 H314 120 . . ?
C316 C315 C314 120.1(3) . . ?
C316 C315 H315 120 . . ?
C314 C315 H315 120 . . ?
C315 C316 C311 120.3(3) . . ?
C315 C316 H316 119.8 . . ?
C311 C316 H316 119.8 . . ?
O32 C320 C31 123.9(2) . . ?
O32 C320 C321 115.9(2) . . ?
C31 C320 C321 120.2(2) . . ?
C320 O32 Ho1 133.86(17) . . ?
C326 C321 C322 119.7(2) . . ?
C326 C321 C320 121.9(2) . . ?
C322 C321 C320 118.4(2) . . ?
C323 C322 C321 120.0(3) . . ?
C323 C322 H322 120 . . ?
C321 C322 H322 120 . . ?
C324 C323 C322 120.0(3) . . ?
C324 C323 H323 120 . . ?
C322 C323 H323 120 . . ?
C323 C324 C325 120.0(3) . . ?
C323 C324 H324 120 . . ?
C325 C324 H324 120 . . ?
C326 C325 C324 120.2(3) . . ?
C326 C325 H325 119.9 . . ?
C324 C325 H325 119.9 . . ?
C321 C326 C325 119.9(3) . . ?
C321 C326 H326 120 . . ?
C325 C326 H326 120 . . ?
O33 C330 C31 122.9(3) . . ?
O33 C330 C331 118.7(3) . . ?
C31 C330 C331 118.3(2) . . ?
C332 C331 C336 118.5(3) . . ?
C332 C331 C330 119.2(3) . . ?
C336 C331 C330 122.2(3) . . ?
C331 C332 C333 119.9(4) . . ?
C331 C332 H332 120 . . ?
C333 C332 H332 120 . . ?
C334 C333 C332 120.7(4) . . ?
C334 C333 H333 119.6 . . ?
C332 C333 H333 119.6 . . ?
C335 C334 C333 119.7(4) . . ?
C335 C334 H334 120.1 . . ?
C333 C334 H334 120.1 . . ?
C334 C335 C336 120.8(4) . . ?
C334 C335 H335 119.6 . . ?
C336 C335 H335 119.6 . . ?
C331 C336 C335 120.3(4) . . ?
C331 C336 H336 119.8 . . ?
C335 C336 H336 119.8 . . ?
Ho1 O1 H1A 99(4) . . ?
Ho1 O1 H1B 124(4) . . ?
H1A O1 H1B 121(4) . . ?
C41 O41 Ho1 129.8(3) . . ?
C41 O41 H41 103.9(19) . . ?
Ho1 O41 H41 125(2) . . ?
C42 C41 O41 120.5(9) . . ?
C43 C41 O41 115.1(8) . . ?
C42 C41 H41A 107.2 . . ?
O41 C41 H41A 107.2 . . ?
C42 C41 H41B 107.2 . . ?
O41 C41 H41B 107.2 . . ?
H41A C41 H41B 106.8 . . ?
C43 C41 H41C 109 . . ?
O41 C41 H41C 108.6 . . ?
C43 C41 H41D 108.2 . . ?
O41 C41 H41D 108.2 . . ?
H41C C41 H41D 107.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C51 O51 H51 109.5 . . ?
O51 C51 C52 123.4(18) . . ?
O51 C51 H51A 106.5 . . ?
C52 C51 H51A 106.5 . . ?
O51 C51 H51B 106.5 . . ?
C52 C51 H51B 106.5 . . ?
H51A C51 H51B 106.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1A O12 0.872(19) 2.16(5) 2.631(3) 113(5) .
O1 H1B O33 0.857(19) 1.91(3) 2.700(3) 153(5) 2_666
O41 H41 O51 0.946(19) 2.05(5) 2.838(7) 139(6) .
O51 H51 O23 0.84 2.18 2.980(7) 159.3 2_656
#===END
####################################################################### 
# 
# 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_mxm174la
_database_code_depnum_ccdc_archive 'CCDC 1587889'
_audit_update_record             
;
2017-11-28 deposited with the CCDC.
2018-05-16 downloaded from the CCDC.
;

_audit_creation_date             2015-09-09T08:12:46-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C78 H53 N2 O9 Yb'
_chemical_formula_moiety         'C78 H53 N2 O9 Yb'
_chemical_formula_weight         1335.26

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6346(4)
_cell_length_b                   13.4190(4)
_cell_length_c                   21.3553(7)
_cell_angle_alpha                93.181(2)
_cell_angle_beta                 102.149(3)
_cell_angle_gamma                96.363(3)
_cell_volume                     2951.16(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10625
_cell_measurement_theta_min      1.926
_cell_measurement_theta_max      31.305

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.105
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_F_000             1354
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.1032
0 1 0 0.084
0 -1 2 0.0964
0 0 1 0.0668
0 0 -1 0.037
-1 0 0 0.1723
1 0 0 0.1639


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.651
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
     CrysAlisPro, Oxford Diffraction Ltd.
;
_exptl_absorpt_correction_T_min  0.649
_exptl_absorpt_correction_T_max  0.852

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0009
_diffrn_orient_matrix_ub_11      0.0099689
_diffrn_orient_matrix_ub_12      -0.0379529
_diffrn_orient_matrix_ub_13      0.0217133
_diffrn_orient_matrix_ub_21      0.016093
_diffrn_orient_matrix_ub_22      0.0373371
_diffrn_orient_matrix_ub_23      0.0262074
_diffrn_orient_matrix_ub_31      -0.0661122
_diffrn_orient_matrix_ub_32      -0.0036001
_diffrn_orient_matrix_ub_33      0.0019136
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_av_unetI/netI     0.0694
_diffrn_reflns_number            31453
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.342
_diffrn_reflns_theta_max         29.997
_diffrn_reflns_theta_full        29.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_number_total             17169
_reflns_number_gt                14909
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;

_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond (Brandenburg, K., (1999)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#
_refine_special_details          
;

Six reflections considered to be obscured, or partly obscured, by the beamstop
were omitted from the refinement.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0294P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         17169
_refine_ls_number_parameters     812
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.0799
_refine_ls_wR_factor_gt          0.0758
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.805
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.123

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.385 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.63497(2) 0.63647(2) 0.20944(2) 0.01256(3) Uani 1 d . .
C11 C 0.7075(3) 0.86582(19) 0.13108(12) 0.0151(5) Uani 1 d . .
O11 O 0.54030(17) 0.76514(14) 0.16475(8) 0.0164(4) Uani 1 d . .
C110 C 0.5823(2) 0.8474(2) 0.14502(12) 0.0146(5) Uani 1 d . .
C111 C 0.4904(2) 0.9245(2) 0.13943(13) 0.0170(5) Uani 1 d . .
C112 C 0.4255(3) 0.9380(2) 0.18937(14) 0.0259(6) Uani 1 d . .
H112 H 0.4444 0.9012 0.2263 0.031 Uiso 1 calc . .
C113 C 0.3342(3) 1.0043(3) 0.18526(17) 0.0357(8) Uani 1 d . .
H113 H 0.2924 1.0146 0.2198 0.043 Uiso 1 calc . .
C114 C 0.3037(3) 1.0558(2) 0.13087(18) 0.0365(8) Uani 1 d . .
H114 H 0.2404 1.1011 0.128 0.044 Uiso 1 calc . .
C115 C 0.3650(3) 1.0416(2) 0.08084(17) 0.0337(8) Uani 1 d . .
H115 H 0.3429 1.0764 0.0433 0.04 Uiso 1 calc . .
C116 C 0.4588(3) 0.9767(2) 0.08504(14) 0.0240(6) Uani 1 d . .
H116 H 0.5015 0.968 0.0507 0.029 Uiso 1 calc . .
O12 O 0.74701(17) 0.69515(14) 0.13581(8) 0.0148(4) Uani 1 d . .
C120 C 0.7815(2) 0.7845(2) 0.12544(11) 0.0137(5) Uani 1 d . .
C121 C 0.9060(2) 0.8009(2) 0.10236(12) 0.0161(5) Uani 1 d . .
C122 C 1.0077(3) 0.7488(2) 0.13075(14) 0.0235(6) Uani 1 d . .
H122 H 0.9967 0.706 0.1637 0.028 Uiso 1 calc . .
C123 C 1.1247(3) 0.7594(2) 0.11100(16) 0.0307(7) Uani 1 d . .
H123 H 1.1946 0.726 0.1315 0.037 Uiso 1 calc . .
C124 C 1.1386(3) 0.8185(2) 0.06156(15) 0.0293(7) Uani 1 d . .
H124 H 1.2179 0.8247 0.0475 0.035 Uiso 1 calc . .
C125 C 1.0382(3) 0.8691(2) 0.03225(14) 0.0252(6) Uani 1 d . .
H125 H 1.0485 0.9091 -0.0021 0.03 Uiso 1 calc . .
C126 C 0.9223(3) 0.8612(2) 0.05309(13) 0.0196(6) Uani 1 d . .
H126 H 0.8542 0.8971 0.0336 0.024 Uiso 1 calc . .
O13 O 0.73226(19) 1.02981(16) 0.09083(10) 0.0269(5) Uani 1 d . .
C130 C 0.7718(3) 0.9716(2) 0.13096(13) 0.0175(5) Uani 1 d . .
C131 C 0.8860(3) 1.0067(2) 0.18431(13) 0.0187(5) Uani 1 d . .
C132 C 0.9074(3) 0.9602(2) 0.24177(13) 0.0224(6) Uani 1 d . .
H132 H 0.8516 0.9021 0.2466 0.027 Uiso 1 calc . .
C133 C 1.0101(3) 0.9985(2) 0.29194(15) 0.0282(7) Uani 1 d . .
H133 H 1.0244 0.967 0.3311 0.034 Uiso 1 calc . .
C134 C 1.0920(3) 1.0833(2) 0.28461(15) 0.0305(7) Uani 1 d . .
H134 H 1.162 1.11 0.319 0.037 Uiso 1 calc . .
C135 C 1.0720(3) 1.1287(2) 0.22780(15) 0.0281(7) Uani 1 d . .
H135 H 1.1286 1.1863 0.2229 0.034 Uiso 1 calc . .
C136 C 0.9702(3) 1.0911(2) 0.17793(15) 0.0227(6) Uani 1 d . .
H136 H 0.9572 1.1229 0.1388 0.027 Uiso 1 calc . .
C21 C 0.8744(3) 0.7575(2) 0.35636(12) 0.0173(5) Uani 1 d . .
O21 O 0.84805(17) 0.66379(15) 0.25589(8) 0.0190(4) Uani 1 d . .
C210 C 0.9198(2) 0.7023(2) 0.30876(12) 0.0163(5) Uani 1 d . .
C211 C 1.0576(2) 0.6802(2) 0.31921(12) 0.0166(5) Uani 1 d . .
C212 C 1.1542(3) 0.7500(2) 0.30673(15) 0.0290(7) Uani 1 d . .
H212 H 1.1347 0.8145 0.2945 0.035 Uiso 1 calc . .
C213 C 1.2789(3) 0.7252(3) 0.31212(16) 0.0325(7) Uani 1 d . .
H213 H 1.3446 0.7728 0.3033 0.039 Uiso 1 calc . .
C214 C 1.3082(3) 0.6319(2) 0.33020(13) 0.0234(6) Uani 1 d . .
H214 H 1.3945 0.6161 0.335 0.028 Uiso 1 calc . .
C215 C 1.2128(3) 0.5621(2) 0.34127(14) 0.0273(7) Uani 1 d . .
H215 H 1.2325 0.4972 0.3526 0.033 Uiso 1 calc . .
C216 C 1.0867(3) 0.5860(2) 0.33598(14) 0.0243(6) Uani 1 d . .
H216 H 1.0209 0.5376 0.3439 0.029 Uiso 1 calc . .
O22 O 0.65828(18) 0.75317(14) 0.29512(8) 0.0188(4) Uani 1 d . .
C220 C 0.7453(3) 0.7806(2) 0.34582(12) 0.0176(5) Uani 1 d . .
C221 C 0.7045(3) 0.8410(2) 0.39769(12) 0.0189(6) Uani 1 d . .
C222 C 0.5900(3) 0.8079(2) 0.41521(15) 0.0273(7) Uani 1 d . .
H222 H 0.5349 0.7519 0.3914 0.033 Uiso 1 calc . .
C223 C 0.5542(3) 0.8553(3) 0.46699(16) 0.0337(8) Uani 1 d . .
H223 H 0.4757 0.8314 0.4789 0.04 Uiso 1 calc . .
C224 C 0.6337(3) 0.9376(3) 0.50120(15) 0.0324(7) Uani 1 d . .
H224 H 0.6111 0.969 0.5375 0.039 Uiso 1 calc . .
C225 C 0.7452(3) 0.9743(2) 0.48293(14) 0.0287(7) Uani 1 d . .
H225 H 0.7978 1.0324 0.5056 0.034 Uiso 1 calc . .
C226 C 0.7809(3) 0.9258(2) 0.43084(14) 0.0246(6) Uani 1 d . .
H226 H 0.858 0.9511 0.4181 0.029 Uiso 1 calc . .
O23 O 1.07278(19) 0.83903(17) 0.42068(9) 0.0290(5) Uani 1 d . .
C230 C 0.9688(3) 0.7888(2) 0.41885(13) 0.0203(6) Uani 1 d . .
C231 C 0.9385(3) 0.7538(2) 0.48004(13) 0.0219(6) Uani 1 d . .
C232 C 0.8452(3) 0.6724(2) 0.48027(14) 0.0248(6) Uani 1 d . .
H232 H 0.7967 0.6388 0.4408 0.03 Uiso 1 calc . .
C233 C 0.8232(3) 0.6405(3) 0.53815(16) 0.0340(8) Uani 1 d . .
H233 H 0.7598 0.5849 0.5383 0.041 Uiso 1 calc . .
C234 C 0.8939(4) 0.6900(3) 0.59603(16) 0.0378(8) Uani 1 d . .
H234 H 0.8774 0.6687 0.6355 0.045 Uiso 1 calc . .
C235 C 0.9868(4) 0.7691(3) 0.59626(15) 0.0363(8) Uani 1 d . .
H235 H 1.0362 0.8018 0.6358 0.044 Uiso 1 calc . .
C236 C 1.0089(3) 0.8016(2) 0.53838(14) 0.0310(7) Uani 1 d . .
H236 H 1.0728 0.8571 0.5387 0.037 Uiso 1 calc . .
C31 C 0.4589(2) 0.4280(2) 0.27545(12) 0.0151(5) Uani 1 d . .
O31 O 0.65608(17) 0.53981(14) 0.29709(8) 0.0173(4) Uani 1 d . .
C310 C 0.5831(3) 0.4709(2) 0.31349(12) 0.0158(5) Uani 1 d . .
C311 C 0.6289(3) 0.4343(2) 0.37833(12) 0.0189(6) Uani 1 d . .
C312 C 0.7592(3) 0.4221(2) 0.39830(14) 0.0272(7) Uani 1 d . .
H312 H 0.8178 0.4383 0.3713 0.033 Uiso 1 calc . .
C313 C 0.8035(3) 0.3863(3) 0.45786(15) 0.0378(8) Uani 1 d . .
H313 H 0.8922 0.3775 0.4714 0.045 Uiso 1 calc . .
C314 C 0.7183(4) 0.3635(3) 0.49730(15) 0.0381(9) Uani 1 d . .
H314 H 0.7477 0.3357 0.5369 0.046 Uiso 1 calc . .
C315 C 0.5909(3) 0.3809(3) 0.47925(14) 0.0332(8) Uani 1 d . .
H315 H 0.534 0.3694 0.5076 0.04 Uiso 1 calc . .
C316 C 0.5459(3) 0.4153(2) 0.41948(13) 0.0244(6) Uani 1 d . .
H316 H 0.4576 0.4259 0.4067 0.029 Uiso 1 calc . .
O32 O 0.43461(17) 0.57457(14) 0.22000(8) 0.0150(4) Uani 1 d . .
C320 C 0.3928(2) 0.4854(2) 0.22831(12) 0.0143(5) Uani 1 d . .
C321 C 0.2685(2) 0.4421(2) 0.18265(12) 0.0163(5) Uani 1 d . .
C322 C 0.1701(3) 0.5032(2) 0.16628(13) 0.0197(6) Uani 1 d . .
H322 H 0.1786 0.5684 0.1876 0.024 Uiso 1 calc . .
C323 C 0.0602(3) 0.4690(2) 0.11914(14) 0.0256(6) Uani 1 d . .
H323 H -0.0071 0.5103 0.1089 0.031 Uiso 1 calc . .
C324 C 0.0485(3) 0.3748(2) 0.08705(14) 0.0260(7) Uani 1 d . .
H324 H -0.0261 0.352 0.0542 0.031 Uiso 1 calc . .
C325 C 0.1455(3) 0.3139(2) 0.10283(13) 0.0229(6) Uani 1 d . .
H325 H 0.1373 0.2492 0.0807 0.027 Uiso 1 calc . .
C326 C 0.2549(3) 0.3469(2) 0.15093(13) 0.0186(5) Uani 1 d . .
H326 H 0.3204 0.3043 0.1621 0.022 Uiso 1 calc . .
O33 O 0.28605(19) 0.31388(16) 0.29536(9) 0.0234(4) Uani 1 d . .
C330 C 0.3995(3) 0.3291(2) 0.29068(12) 0.0178(5) Uani 1 d . .
C331 C 0.4830(3) 0.2454(2) 0.29882(13) 0.0194(6) Uani 1 d . .
C332 C 0.5780(3) 0.2377(2) 0.26358(14) 0.0243(6) Uani 1 d . .
H332 H 0.5921 0.2871 0.2348 0.029 Uiso 1 calc . .
C333 C 0.6527(3) 0.1583(2) 0.27014(15) 0.0300(7) Uani 1 d . .
H333 H 0.7165 0.1529 0.2454 0.036 Uiso 1 calc . .
C334 C 0.6332(3) 0.0875(3) 0.31285(15) 0.0332(7) Uani 1 d . .
H334 H 0.6838 0.0332 0.3175 0.04 Uiso 1 calc . .
C335 C 0.5399(3) 0.0954(3) 0.34896(15) 0.0336(8) Uani 1 d . .
H335 H 0.5286 0.0476 0.3791 0.04 Uiso 1 calc . .
C336 C 0.4634(3) 0.1724(2) 0.34126(14) 0.0263(6) Uani 1 d . .
H336 H 0.3973 0.1759 0.3648 0.032 Uiso 1 calc . .
N411 N 0.4961(2) 0.55149(16) 0.10562(10) 0.0138(4) Uani 1 d . .
C412 C 0.5135(2) 0.45574(19) 0.08786(11) 0.0129(5) Uani 1 d . .
C413 C 0.4271(3) 0.3954(2) 0.03768(12) 0.0168(5) Uani 1 d . .
C414 C 0.3164(3) 0.4362(2) 0.00547(12) 0.0186(6) Uani 1 d . .
H414 H 0.2558 0.3981 -0.0289 0.022 Uiso 1 calc . .
C415 C 0.2979(3) 0.5311(2) 0.02450(12) 0.0187(6) Uani 1 d . .
H415 H 0.2233 0.5593 0.0041 0.022 Uiso 1 calc . .
C416 C 0.3902(3) 0.5870(2) 0.07456(12) 0.0167(5) Uani 1 d . .
H416 H 0.3764 0.6533 0.0869 0.02 Uiso 1 calc . .
C417 C 0.4534(3) 0.2956(2) 0.02140(13) 0.0216(6) Uani 1 d . .
H417 H 0.3954 0.2549 -0.0128 0.026 Uiso 1 calc . .
N421 N 0.7047(2) 0.47568(17) 0.17290(10) 0.0149(4) Uani 1 d . .
C422 C 0.6259(3) 0.4160(2) 0.12330(12) 0.0146(5) Uani 1 d . .
C423 C 0.6490(3) 0.3181(2) 0.10579(12) 0.0172(5) Uani 1 d . .
C424 C 0.7598(3) 0.2823(2) 0.14108(13) 0.0221(6) Uani 1 d . .
H424 H 0.7786 0.2166 0.1309 0.027 Uiso 1 calc . .
C425 C 0.8401(3) 0.3432(2) 0.19028(13) 0.0231(6) Uani 1 d . .
H425 H 0.9159 0.3205 0.2143 0.028 Uiso 1 calc . .
C426 C 0.8092(3) 0.4391(2) 0.20481(13) 0.0204(6) Uani 1 d . .
H426 H 0.8656 0.4804 0.2392 0.024 Uiso 1 calc . .
C427 C 0.5596(3) 0.2585(2) 0.05398(13) 0.0219(6) Uani 1 d . .
H427 H 0.575 0.1924 0.0423 0.026 Uiso 1 calc . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 O11 2.2515(18) . ?
Yb1 O21 2.2544(18) . ?
Yb1 O32 2.2609(17) . ?
Yb1 O12 2.2871(17) . ?
Yb1 O22 2.2949(18) . ?
Yb1 O31 2.3223(17) . ?
Yb1 N421 2.495(2) . ?
Yb1 N411 2.523(2) . ?
C11 C110 1.423(4) . ?
C11 C120 1.429(4) . ?
C11 C130 1.506(4) . ?
O11 C110 1.272(3) . ?
C110 C111 1.493(4) . ?
C111 C116 1.389(4) . ?
C111 C112 1.400(4) . ?
C112 C113 1.381(4) . ?
C112 H112 0.95 . ?
C113 C114 1.383(5) . ?
C113 H113 0.95 . ?
C114 C115 1.379(5) . ?
C114 H114 0.95 . ?
C115 C116 1.387(4) . ?
C115 H115 0.95 . ?
C116 H116 0.95 . ?
O12 C120 1.260(3) . ?
C120 C121 1.505(3) . ?
C121 C126 1.390(4) . ?
C121 C122 1.402(4) . ?
C122 C123 1.390(4) . ?
C122 H122 0.95 . ?
C123 C124 1.378(4) . ?
C123 H123 0.95 . ?
C124 C125 1.385(4) . ?
C124 H124 0.95 . ?
C125 C126 1.392(4) . ?
C125 H125 0.95 . ?
C126 H126 0.95 . ?
O13 C130 1.232(3) . ?
C130 C131 1.492(4) . ?
C131 C132 1.395(4) . ?
C131 C136 1.396(4) . ?
C132 C133 1.388(4) . ?
C132 H132 0.95 . ?
C133 C134 1.391(4) . ?
C133 H133 0.95 . ?
C134 C135 1.375(4) . ?
C134 H134 0.95 . ?
C135 C136 1.376(4) . ?
C135 H135 0.95 . ?
C136 H136 0.95 . ?
C21 C220 1.415(4) . ?
C21 C210 1.420(4) . ?
C21 C230 1.499(4) . ?
O21 C210 1.268(3) . ?
C210 C211 1.501(4) . ?
C211 C216 1.383(4) . ?
C211 C212 1.389(4) . ?
C212 C213 1.386(4) . ?
C212 H212 0.95 . ?
C213 C214 1.380(4) . ?
C213 H213 0.95 . ?
C214 C215 1.370(4) . ?
C214 H214 0.95 . ?
C215 C216 1.397(4) . ?
C215 H215 0.95 . ?
C216 H216 0.95 . ?
O22 C220 1.274(3) . ?
C220 C221 1.501(4) . ?
C221 C222 1.381(4) . ?
C221 C226 1.386(4) . ?
C222 C223 1.387(4) . ?
C222 H222 0.95 . ?
C223 C224 1.383(5) . ?
C223 H223 0.95 . ?
C224 C225 1.374(4) . ?
C224 H224 0.95 . ?
C225 C226 1.399(4) . ?
C225 H225 0.95 . ?
C226 H226 0.95 . ?
O23 C230 1.221(3) . ?
C230 C231 1.498(4) . ?
C231 C236 1.391(4) . ?
C231 C232 1.393(4) . ?
C232 C233 1.387(4) . ?
C232 H232 0.95 . ?
C233 C234 1.393(5) . ?
C233 H233 0.95 . ?
C234 C235 1.367(5) . ?
C234 H234 0.95 . ?
C235 C236 1.390(4) . ?
C235 H235 0.95 . ?
C236 H236 0.95 . ?
C31 C320 1.417(3) . ?
C31 C310 1.437(4) . ?
C31 C330 1.489(4) . ?
O31 C310 1.253(3) . ?
C310 C311 1.497(3) . ?
C311 C316 1.384(4) . ?
C311 C312 1.392(4) . ?
C312 C313 1.392(4) . ?
C312 H312 0.95 . ?
C313 C314 1.382(5) . ?
C313 H313 0.95 . ?
C314 C315 1.378(5) . ?
C314 H314 0.95 . ?
C315 C316 1.388(4) . ?
C315 H315 0.95 . ?
C316 H316 0.95 . ?
O32 C320 1.265(3) . ?
C320 C321 1.504(4) . ?
C321 C326 1.391(4) . ?
C321 C322 1.398(4) . ?
C322 C323 1.387(4) . ?
C322 H322 0.95 . ?
C323 C324 1.384(4) . ?
C323 H323 0.95 . ?
C324 C325 1.385(4) . ?
C324 H324 0.95 . ?
C325 C326 1.392(4) . ?
C325 H325 0.95 . ?
C326 H326 0.95 . ?
O33 C330 1.227(3) . ?
C330 C331 1.502(4) . ?
C331 C332 1.390(4) . ?
C331 C336 1.399(4) . ?
C332 C333 1.394(4) . ?
C332 H332 0.95 . ?
C333 C334 1.382(4) . ?
C333 H333 0.95 . ?
C334 C335 1.388(4) . ?
C334 H334 0.95 . ?
C335 C336 1.381(4) . ?
C335 H335 0.95 . ?
C336 H336 0.95 . ?
N411 C416 1.332(3) . ?
N411 C412 1.363(3) . ?
C412 C413 1.405(4) . ?
C412 C422 1.446(3) . ?
C413 C414 1.415(4) . ?
C413 C417 1.437(4) . ?
C414 C415 1.362(4) . ?
C414 H414 0.95 . ?
C415 C416 1.405(4) . ?
C415 H415 0.95 . ?
C416 H416 0.95 . ?
C417 C427 1.357(4) . ?
C417 H417 0.95 . ?
N421 C426 1.334(3) . ?
N421 C422 1.360(3) . ?
C422 C423 1.408(4) . ?
C423 C424 1.406(4) . ?
C423 C427 1.434(4) . ?
C424 C425 1.369(4) . ?
C424 H424 0.95 . ?
C425 C426 1.397(4) . ?
C425 H425 0.95 . ?
C426 H426 0.95 . ?
C427 H427 0.95 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 Yb1 O21 118.19(7) . . ?
O11 Yb1 O32 85.89(6) . . ?
O21 Yb1 O32 146.20(6) . . ?
O11 Yb1 O12 71.67(6) . . ?
O21 Yb1 O12 71.07(6) . . ?
O32 Yb1 O12 142.38(6) . . ?
O11 Yb1 O22 76.79(6) . . ?
O21 Yb1 O22 73.15(6) . . ?
O32 Yb1 O22 91.66(6) . . ?
O12 Yb1 O22 111.19(7) . . ?
O11 Yb1 O31 144.30(6) . . ?
O21 Yb1 O31 75.62(6) . . ?
O32 Yb1 O31 71.49(6) . . ?
O12 Yb1 O31 141.13(6) . . ?
O22 Yb1 O31 76.65(7) . . ?
O11 Yb1 N421 137.86(7) . . ?
O21 Yb1 N421 79.97(7) . . ?
O32 Yb1 N421 98.16(7) . . ?
O12 Yb1 N421 80.73(7) . . ?
O22 Yb1 N421 144.30(7) . . ?
O31 Yb1 N421 74.20(7) . . ?
O11 Yb1 N411 78.06(7) . . ?
O21 Yb1 N411 136.76(6) . . ?
O32 Yb1 N411 67.57(6) . . ?
O12 Yb1 N411 78.26(6) . . ?
O22 Yb1 N411 148.34(7) . . ?
O31 Yb1 N411 115.70(7) . . ?
N421 Yb1 N411 65.36(7) . . ?
C110 C11 C120 120.2(2) . . ?
C110 C11 C130 120.9(2) . . ?
C120 C11 C130 118.4(2) . . ?
C110 O11 Yb1 134.20(16) . . ?
O11 C110 C11 123.0(2) . . ?
O11 C110 C111 114.3(2) . . ?
C11 C110 C111 122.6(2) . . ?
C116 C111 C112 119.0(3) . . ?
C116 C111 C110 123.0(2) . . ?
C112 C111 C110 117.8(2) . . ?
C113 C112 C111 120.3(3) . . ?
C113 C112 H112 119.8 . . ?
C111 C112 H112 119.8 . . ?
C112 C113 C114 120.1(3) . . ?
C112 C113 H113 120 . . ?
C114 C113 H113 120 . . ?
C115 C114 C113 120.1(3) . . ?
C115 C114 H114 120 . . ?
C113 C114 H114 120 . . ?
C114 C115 C116 120.3(3) . . ?
C114 C115 H115 119.8 . . ?
C116 C115 H115 119.8 . . ?
C115 C116 C111 120.2(3) . . ?
C115 C116 H116 119.9 . . ?
C111 C116 H116 119.9 . . ?
C120 O12 Yb1 129.45(16) . . ?
O12 C120 C11 124.2(2) . . ?
O12 C120 C121 115.3(2) . . ?
C11 C120 C121 120.4(2) . . ?
C126 C121 C122 119.2(2) . . ?
C126 C121 C120 123.3(2) . . ?
C122 C121 C120 117.4(2) . . ?
C123 C122 C121 120.4(3) . . ?
C123 C122 H122 119.8 . . ?
C121 C122 H122 119.8 . . ?
C124 C123 C122 119.6(3) . . ?
C124 C123 H123 120.2 . . ?
C122 C123 H123 120.2 . . ?
C123 C124 C125 120.7(3) . . ?
C123 C124 H124 119.7 . . ?
C125 C124 H124 119.7 . . ?
C124 C125 C126 120.0(3) . . ?
C124 C125 H125 120 . . ?
C126 C125 H125 120 . . ?
C121 C126 C125 120.1(3) . . ?
C121 C126 H126 120 . . ?
C125 C126 H126 120 . . ?
O13 C130 C131 119.6(3) . . ?
O13 C130 C11 123.4(2) . . ?
C131 C130 C11 116.9(2) . . ?
C132 C131 C136 119.0(3) . . ?
C132 C131 C130 121.7(2) . . ?
C136 C131 C130 119.3(3) . . ?
C133 C132 C131 120.2(3) . . ?
C133 C132 H132 119.9 . . ?
C131 C132 H132 119.9 . . ?
C132 C133 C134 119.7(3) . . ?
C132 C133 H133 120.1 . . ?
C134 C133 H133 120.1 . . ?
C135 C134 C133 120.2(3) . . ?
C135 C134 H134 119.9 . . ?
C133 C134 H134 119.9 . . ?
C134 C135 C136 120.3(3) . . ?
C134 C135 H135 119.9 . . ?
C136 C135 H135 119.9 . . ?
C135 C136 C131 120.6(3) . . ?
C135 C136 H136 119.7 . . ?
C131 C136 H136 119.7 . . ?
C220 C21 C210 121.6(2) . . ?
C220 C21 C230 121.4(2) . . ?
C210 C21 C230 117.0(2) . . ?
C210 O21 Yb1 138.08(17) . . ?
O21 C210 C21 123.9(2) . . ?
O21 C210 C211 114.4(2) . . ?
C21 C210 C211 121.7(2) . . ?
C216 C211 C212 119.5(3) . . ?
C216 C211 C210 119.4(3) . . ?
C212 C211 C210 120.8(3) . . ?
C213 C212 C211 119.9(3) . . ?
C213 C212 H212 120.1 . . ?
C211 C212 H212 120.1 . . ?
C214 C213 C212 120.5(3) . . ?
C214 C213 H213 119.8 . . ?
C212 C213 H213 119.8 . . ?
C215 C214 C213 119.9(3) . . ?
C215 C214 H214 120 . . ?
C213 C214 H214 120 . . ?
C214 C215 C216 120.2(3) . . ?
C214 C215 H215 119.9 . . ?
C216 C215 H215 119.9 . . ?
C211 C216 C215 120.0(3) . . ?
C211 C216 H216 120 . . ?
C215 C216 H216 120 . . ?
C220 O22 Yb1 135.12(17) . . ?
O22 C220 C21 125.0(2) . . ?
O22 C220 C221 116.1(2) . . ?
C21 C220 C221 118.9(2) . . ?
C222 C221 C226 118.9(3) . . ?
C222 C221 C220 118.9(3) . . ?
C226 C221 C220 122.2(3) . . ?
C221 C222 C223 121.1(3) . . ?
C221 C222 H222 119.4 . . ?
C223 C222 H222 119.4 . . ?
C224 C223 C222 119.5(3) . . ?
C224 C223 H223 120.3 . . ?
C222 C223 H223 120.3 . . ?
C225 C224 C223 120.4(3) . . ?
C225 C224 H224 119.8 . . ?
C223 C224 H224 119.8 . . ?
C224 C225 C226 119.8(3) . . ?
C224 C225 H225 120.1 . . ?
C226 C225 H225 120.1 . . ?
C221 C226 C225 120.3(3) . . ?
C221 C226 H226 119.8 . . ?
C225 C226 H226 119.8 . . ?
O23 C230 C231 119.1(3) . . ?
O23 C230 C21 121.2(2) . . ?
C231 C230 C21 119.6(2) . . ?
C236 C231 C232 119.0(3) . . ?
C236 C231 C230 119.0(3) . . ?
C232 C231 C230 121.9(3) . . ?
C233 C232 C231 119.9(3) . . ?
C233 C232 H232 120 . . ?
C231 C232 H232 120 . . ?
C232 C233 C234 120.1(3) . . ?
C232 C233 H233 119.9 . . ?
C234 C233 H233 119.9 . . ?
C235 C234 C233 120.4(3) . . ?
C235 C234 H234 119.8 . . ?
C233 C234 H234 119.8 . . ?
C234 C235 C236 119.7(3) . . ?
C234 C235 H235 120.1 . . ?
C236 C235 H235 120.1 . . ?
C235 C236 C231 120.8(3) . . ?
C235 C236 H236 119.6 . . ?
C231 C236 H236 119.6 . . ?
C320 C31 C310 118.5(2) . . ?
C320 C31 C330 122.4(2) . . ?
C310 C31 C330 118.9(2) . . ?
C310 O31 Yb1 133.48(16) . . ?
O31 C310 C31 124.6(2) . . ?
O31 C310 C311 116.6(2) . . ?
C31 C310 C311 118.8(2) . . ?
C316 C311 C312 119.4(3) . . ?
C316 C311 C310 121.7(2) . . ?
C312 C311 C310 118.8(2) . . ?
C313 C312 C311 119.9(3) . . ?
C313 C312 H312 120.1 . . ?
C311 C312 H312 120.1 . . ?
C314 C313 C312 120.0(3) . . ?
C314 C313 H313 120 . . ?
C312 C313 H313 120 . . ?
C315 C314 C313 120.2(3) . . ?
C315 C314 H314 119.9 . . ?
C313 C314 H314 119.9 . . ?
C314 C315 C316 119.9(3) . . ?
C314 C315 H315 120.1 . . ?
C316 C315 H315 120.1 . . ?
C311 C316 C315 120.5(3) . . ?
C311 C316 H316 119.8 . . ?
C315 C316 H316 119.8 . . ?
C320 O32 Yb1 128.52(16) . . ?
O32 C320 C31 123.4(2) . . ?
O32 C320 C321 115.0(2) . . ?
C31 C320 C321 121.6(2) . . ?
C321 C320 Yb1 131.82(16) . . ?
C326 C321 C322 119.2(2) . . ?
C326 C321 C320 121.3(2) . . ?
C322 C321 C320 119.1(2) . . ?
C323 C322 C321 120.4(3) . . ?
C323 C322 H322 119.8 . . ?
C321 C322 H322 119.8 . . ?
C324 C323 C322 120.1(3) . . ?
C324 C323 H323 120 . . ?
C322 C323 H323 120 . . ?
C323 C324 C325 120.0(3) . . ?
C323 C324 H324 120 . . ?
C325 C324 H324 120 . . ?
C324 C325 C326 120.3(3) . . ?
C324 C325 H325 119.9 . . ?
C326 C325 H325 119.9 . . ?
C321 C326 C325 120.1(3) . . ?
C321 C326 H326 119.9 . . ?
C325 C326 H326 119.9 . . ?
O33 C330 C31 122.5(2) . . ?
O33 C330 C331 120.0(2) . . ?
C31 C330 C331 117.5(2) . . ?
C332 C331 C336 119.1(3) . . ?
C332 C331 C330 121.0(2) . . ?
C336 C331 C330 119.9(2) . . ?
C331 C332 C333 120.6(3) . . ?
C331 C332 H332 119.7 . . ?
C333 C332 H332 119.7 . . ?
C334 C333 C332 119.5(3) . . ?
C334 C333 H333 120.2 . . ?
C332 C333 H333 120.2 . . ?
C333 C334 C335 120.2(3) . . ?
C333 C334 H334 119.9 . . ?
C335 C334 H334 119.9 . . ?
C336 C335 C334 120.3(3) . . ?
C336 C335 H335 119.8 . . ?
C334 C335 H335 119.8 . . ?
C335 C336 C331 120.1(3) . . ?
C335 C336 H336 119.9 . . ?
C331 C336 H336 119.9 . . ?
C416 N411 C412 117.6(2) . . ?
C416 N411 Yb1 122.60(17) . . ?
C412 N411 Yb1 118.34(16) . . ?
N411 C412 C413 122.8(2) . . ?
N411 C412 C422 117.5(2) . . ?
C413 C412 C422 119.7(2) . . ?
C412 C413 C414 117.8(2) . . ?
C412 C413 C417 119.3(2) . . ?
C414 C413 C417 122.8(2) . . ?
C415 C414 C413 119.0(2) . . ?
C415 C414 H414 120.5 . . ?
C413 C414 H414 120.5 . . ?
C414 C415 C416 119.5(3) . . ?
C414 C415 H415 120.3 . . ?
C416 C415 H415 120.3 . . ?
N411 C416 C415 123.2(3) . . ?
N411 C416 H416 118.4 . . ?
C415 C416 H416 118.4 . . ?
C427 C417 C413 121.1(3) . . ?
C427 C417 H417 119.4 . . ?
C413 C417 H417 119.4 . . ?
C426 N421 C422 117.5(2) . . ?
C426 N421 Yb1 122.63(18) . . ?
C422 N421 Yb1 119.34(16) . . ?
N421 C422 C423 122.8(2) . . ?
N421 C422 C412 117.8(2) . . ?
C423 C422 C412 119.4(2) . . ?
C424 C423 C422 117.7(3) . . ?
C424 C423 C427 122.6(3) . . ?
C422 C423 C427 119.6(2) . . ?
C425 C424 C423 119.3(3) . . ?
C425 C424 H424 120.3 . . ?
C423 C424 H424 120.3 . . ?
C424 C425 C426 119.2(3) . . ?
C424 C425 H425 120.4 . . ?
C426 C425 H425 120.4 . . ?
N421 C426 C425 123.4(3) . . ?
N421 C426 H426 118.3 . . ?
C425 C426 H426 118.3 . . ?
C417 C427 C423 120.8(3) . . ?
C417 C427 H427 119.6 . . ?
C423 C427 H427 119.6 . . ?

