# 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_mxm191la
_database_code_depnum_ccdc_archive 'CCDC 1829212'
_audit_update_record             
;
2018-03-13 deposited with the CCDC.
2018-07-20 downloaded from the CCDC.
;

_audit_creation_date             2015-12-03T13:52:27-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_sum            'C200 H170 Eu2 O25 Rb2'
_chemical_formula_moiety         'C200 H168 Eu2 O24 Rb2, H2 O'
_chemical_formula_weight         3448.21

#----------------------------------------------------------------------------#
#                   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                   14.9383(5)
_cell_length_b                   15.9699(4)
_cell_length_c                   17.9990(7)
_cell_angle_alpha                84.625(2)
_cell_angle_beta                 74.799(3)
_cell_angle_gamma                88.086(2)
_cell_volume                     4125.3(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13704
_cell_measurement_theta_min      2.556
_cell_measurement_theta_max      67.08

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

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.234
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.046
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_F_000             1770
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 -1 0.0266
1 0 1 0.0202
-1 0 0 0.0314
1 0 0 0.0142
0 1 0 0.0411
0 -1 0 0.1851
0 0 -1 0.0401
0 0 1 0.0323


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

_exptl_absorpt_coefficient_mu    6.673
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
         CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)

;
_exptl_absorpt_correction_T_min  0.398
_exptl_absorpt_correction_T_max  0.784

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

_diffrn_source                   'sealed X-ray tube'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4738
_diffrn_orient_matrix_ub_11      0.0828448
_diffrn_orient_matrix_ub_12      -0.0220822
_diffrn_orient_matrix_ub_13      -0.0668562
_diffrn_orient_matrix_ub_21      -0.0606636
_diffrn_orient_matrix_ub_22      0.0167828
_diffrn_orient_matrix_ub_23      -0.0571744
_diffrn_orient_matrix_ub_31      0.0296529
_diffrn_orient_matrix_ub_32      0.0928416
_diffrn_orient_matrix_ub_33      -0.013754
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.1212
_diffrn_reflns_number            44958
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.554
_diffrn_reflns_theta_max         67.396
_diffrn_reflns_theta_full        67.396
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_reflns_number_total             14682
_reflns_number_gt                13164
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_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   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#
_refine_special_details          
;
The site occupancy of the solvent water molecule was constrained to 0.5
after trial refinement. Hydrogen atoms were located at sensible positions
suitable for hydrogen bonding and were 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     
'w=1/[σ²(Fo²)+(0.0391P)²+0.6364P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         14682
_refine_ls_number_parameters     1054
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_ref         0.0931
_refine_ls_wR_factor_gt          0.089
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_restrained_S_all      1.06
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.072

#----------------------------------------------------------------------------#
#                   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 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.4688 1.6079 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -8.9294 11.1857 '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 0.63399(2) 0.23188(2) 0.32650(2) 0.01617(6) Uani 1 d . .
Rb1 Rb 0.40500(2) 0.26364(2) 0.50567(2) 0.02315(8) Uani 1 d . .
C11 C 0.9027(2) 0.23520(19) 0.25388(19) 0.0217(7) Uani 1 d . .
O11 O 0.76233(16) 0.24456(13) 0.21462(13) 0.0233(5) Uani 1 d . .
C110 C 0.8491(2) 0.25284(18) 0.19913(19) 0.0212(7) Uani 1 d . .
C111 C 0.8944(2) 0.2885(2) 0.11879(19) 0.0232(7) Uani 1 d . .
C112 C 0.9598(3) 0.3521(2) 0.1048(2) 0.0262(7) Uani 1 d . .
H112 H 0.9808 0.3699 0.1462 0.031 Uiso 1 calc . .
C113 C 0.9942(3) 0.3893(2) 0.0306(2) 0.0297(8) Uani 1 d . .
H113 H 1.0386 0.4328 0.0221 0.036 Uiso 1 calc . .
C114 C 0.9661(3) 0.3654(2) -0.0315(2) 0.0309(8) Uani 1 d . .
C115 C 0.9033(3) 0.2999(3) -0.0175(2) 0.0366(9) Uani 1 d . .
H115 H 0.8846 0.2806 -0.0594 0.044 Uiso 1 calc . .
C116 C 0.8672(3) 0.2620(2) 0.0567(2) 0.0333(8) Uani 1 d . .
H116 H 0.8236 0.2179 0.065 0.04 Uiso 1 calc . .
C117 C 1.0009(3) 0.4098(2) -0.1111(2) 0.0386(10) Uani 1 d . .
H11A H 0.9948 0.3726 -0.1499 0.058 Uiso 1 calc . .
H11B H 1.0662 0.4244 -0.1198 0.058 Uiso 1 calc . .
H11C H 0.9642 0.4611 -0.1155 0.058 Uiso 1 calc . .
O12 O 0.77529(16) 0.25032(13) 0.36306(13) 0.0214(5) Uani 1 d . .
C120 C 0.8601(2) 0.23312(18) 0.33413(19) 0.0218(7) Uani 1 d . .
C121 C 0.9181(2) 0.2102(2) 0.39041(18) 0.0214(7) Uani 1 d . .
C122 C 0.9239(3) 0.2648(2) 0.4446(2) 0.0266(7) Uani 1 d . .
H122 H 0.892 0.3173 0.4459 0.032 Uiso 1 calc . .
C123 C 0.9759(3) 0.2431(2) 0.4965(2) 0.0317(8) Uani 1 d . .
H123 H 0.9797 0.2816 0.5327 0.038 Uiso 1 calc . .
C124 C 1.0229(3) 0.1665(2) 0.4974(2) 0.0331(8) Uani 1 d . .
C125 C 1.0162(3) 0.1125(2) 0.4432(2) 0.0330(8) Uani 1 d . .
H125 H 1.0472 0.0596 0.4425 0.04 Uiso 1 calc . .
C126 C 0.9652(3) 0.1341(2) 0.3900(2) 0.0287(8) Uani 1 d . .
H126 H 0.9625 0.0963 0.3529 0.034 Uiso 1 calc . .
C127 C 1.0800(3) 0.1436(3) 0.5536(3) 0.0494(11) Uani 1 d . .
H12A H 1.0749 0.0832 0.5694 0.074 Uiso 1 calc . .
H12B H 1.0575 0.1752 0.5992 0.074 Uiso 1 calc . .
H12C H 1.1451 0.1576 0.529 0.074 Uiso 1 calc . .
O13 O 1.05641(19) 0.26854(17) 0.25340(15) 0.0346(6) Uani 1 d . .
C130 C 1.0058(3) 0.2283(2) 0.2266(2) 0.0265(8) Uani 1 d . .
C131 C 1.0486(3) 0.1697(2) 0.1660(2) 0.0263(8) Uani 1 d . .
C132 C 1.1444(3) 0.1716(2) 0.1356(2) 0.0323(8) Uani 1 d . .
H132 H 1.1804 0.2094 0.1533 0.039 Uiso 1 calc . .
C133 C 1.1875(3) 0.1190(2) 0.0801(2) 0.0378(10) Uani 1 d . .
H133 H 1.253 0.1207 0.0605 0.045 Uiso 1 calc . .
C134 C 1.1367(3) 0.0635(2) 0.0524(2) 0.0415(10) Uani 1 d . .
C135 C 1.0418(3) 0.0607(2) 0.0840(2) 0.0367(9) Uani 1 d . .
H135 H 1.0062 0.0222 0.0667 0.044 Uiso 1 calc . .
C136 C 0.9972(3) 0.1129(2) 0.1403(2) 0.0291(8) Uani 1 d . .
H136 H 0.9319 0.1097 0.1612 0.035 Uiso 1 calc . .
C137 C 1.1829(4) 0.0095(3) -0.0123(3) 0.0653(16) Uani 1 d . .
H13A H 1.1492 -0.0435 -0.0056 0.098 Uiso 1 calc . .
H13B H 1.2472 -0.0025 -0.0108 0.098 Uiso 1 calc . .
H13C H 1.1821 0.0395 -0.0621 0.098 Uiso 1 calc . .
C21 C 0.6592(2) 0.03111(18) 0.45932(19) 0.0197(7) Uani 1 d . .
O21 O 0.57377(17) 0.15811(13) 0.45051(13) 0.0235(5) Uani 1 d . .
C210 C 0.5985(2) 0.09598(18) 0.49127(19) 0.0208(7) Uani 1 d . .
C211 C 0.5536(2) 0.09347(19) 0.57647(19) 0.0212(7) Uani 1 d . .
C212 C 0.5463(2) 0.1690(2) 0.6117(2) 0.0238(7) Uani 1 d . .
H212 H 0.5703 0.2194 0.5817 0.029 Uiso 1 calc . .
C213 C 0.5043(3) 0.1707(2) 0.6900(2) 0.0261(7) Uani 1 d . .
H213 H 0.5009 0.222 0.7134 0.031 Uiso 1 calc . .
C214 C 0.4667(3) 0.0977(2) 0.7350(2) 0.0267(8) Uani 1 d . .
C215 C 0.4748(2) 0.02334(19) 0.69990(19) 0.0231(7) Uani 1 d . .
H215 H 0.4505 -0.0269 0.7299 0.028 Uiso 1 calc . .
C216 C 0.5176(2) 0.02066(19) 0.62189(19) 0.0216(7) Uani 1 d . .
H216 H 0.5225 -0.0312 0.5992 0.026 Uiso 1 calc . .
C217 C 0.4136(3) 0.1003(2) 0.8188(2) 0.0353(9) Uani 1 d . .
H21A H 0.3471 0.106 0.8225 0.053 Uiso 1 calc . .
H21B H 0.4342 0.1484 0.8399 0.053 Uiso 1 calc . .
H21C H 0.4251 0.0482 0.8483 0.053 Uiso 1 calc . .
O22 O 0.68936(17) 0.09408(13) 0.33116(13) 0.0237(5) Uani 1 d . .
C220 C 0.6967(2) 0.03159(19) 0.3783(2) 0.0214(7) Uani 1 d . .
C221 C 0.7517(2) -0.03971(19) 0.33876(19) 0.0223(7) Uani 1 d . .
C222 C 0.7134(3) -0.11844(19) 0.3407(2) 0.0241(7) Uani 1 d . .
H222 H 0.6545 -0.1318 0.3748 0.029 Uiso 1 calc . .
C223 C 0.7616(3) -0.1776(2) 0.2927(2) 0.0294(8) Uani 1 d . .
H223 H 0.7349 -0.2311 0.2945 0.035 Uiso 1 calc . .
C224 C 0.8474(3) -0.1599(2) 0.2426(2) 0.0303(8) Uani 1 d . .
C225 C 0.8858(3) -0.0814(2) 0.2419(2) 0.0310(8) Uani 1 d . .
H225 H 0.9456 -0.0686 0.2089 0.037 Uiso 1 calc . .
C226 C 0.8377(3) -0.0217(2) 0.2888(2) 0.0281(8) Uani 1 d . .
H226 H 0.864 0.0321 0.2865 0.034 Uiso 1 calc . .
C227 C 0.8984(3) -0.2220(2) 0.1877(3) 0.0430(10) Uani 1 d . .
H22A H 0.8662 -0.276 0.1999 0.065 Uiso 1 calc . .
H22B H 0.9618 -0.2298 0.193 0.065 Uiso 1 calc . .
H22C H 0.9003 -0.2004 0.1345 0.065 Uiso 1 calc . .
O23 O 0.67882(18) -0.11164(13) 0.50570(14) 0.0264(5) Uani 1 d . .
C230 C 0.6886(2) -0.0365(2) 0.51220(19) 0.0232(7) Uani 1 d . .
C231 C 0.7319(2) -0.01191(19) 0.5722(2) 0.0233(7) Uani 1 d . .
C232 C 0.7324(3) -0.0692(2) 0.6360(2) 0.0305(8) Uani 1 d . .
H232 H 0.7036 -0.1223 0.6407 0.037 Uiso 1 calc . .
C233 C 0.7738(3) -0.0499(2) 0.6917(2) 0.0349(9) Uani 1 d . .
H233 H 0.7724 -0.0894 0.7349 0.042 Uiso 1 calc . .
C234 C 0.8182(3) 0.0271(2) 0.6856(2) 0.0307(8) Uani 1 d . .
C235 C 0.8171(3) 0.0843(2) 0.6226(2) 0.0292(8) Uani 1 d . .
H235 H 0.8461 0.1372 0.6179 0.035 Uiso 1 calc . .
C236 C 0.7746(3) 0.0653(2) 0.5666(2) 0.0258(7) Uani 1 d . .
H236 H 0.7746 0.1054 0.524 0.031 Uiso 1 calc . .
C237 C 0.8694(3) 0.0465(3) 0.7437(2) 0.0419(10) Uani 1 d . .
H23A H 0.9355 0.0334 0.724 0.063 Uiso 1 calc . .
H23B H 0.8443 0.0125 0.7926 0.063 Uiso 1 calc . .
H23C H 0.8617 0.1063 0.7523 0.063 Uiso 1 calc . .
C31 C 0.4427(3) 0.24965(19) 0.22003(19) 0.0235(7) Uani 1 d . .
O31 O 0.58432(17) 0.18223(13) 0.22430(13) 0.0236(5) Uani 1 d . .
C310 C 0.5226(2) 0.20227(19) 0.18865(19) 0.0225(7) Uani 1 d . .
C311 C 0.5435(3) 0.1757(2) 0.1085(2) 0.0277(8) Uani 1 d . .
C312 C 0.6326(3) 0.1901(3) 0.0624(2) 0.0446(10) Uani 1 d . .
H312 H 0.6757 0.2178 0.082 0.053 Uiso 1 calc . .
C313 C 0.6598(3) 0.1647(3) -0.0117(2) 0.0524(12) Uani 1 d . .
H313 H 0.721 0.1759 -0.0424 0.063 Uiso 1 calc . .
C314 C 0.5997(4) 0.1237(3) -0.0416(3) 0.0497(12) Uani 1 d . .
C315 C 0.5109(4) 0.1094(3) 0.0044(3) 0.0505(11) Uani 1 d . .
H315 H 0.468 0.0816 -0.0153 0.061 Uiso 1 calc . .
C316 C 0.4827(3) 0.1349(3) 0.0788(2) 0.0395(9) Uani 1 d . .
H316 H 0.4213 0.1241 0.1093 0.047 Uiso 1 calc . .
C317 C 0.6300(4) 0.0950(4) -0.1226(3) 0.0750(18) Uani 1 d . .
H31A H 0.6291 0.1431 -0.1604 0.112 Uiso 1 calc . .
H31B H 0.5875 0.0519 -0.1279 0.112 Uiso 1 calc . .
H31C H 0.693 0.0716 -0.1317 0.112 Uiso 1 calc . .
O32 O 0.47175(16) 0.25114(13) 0.34327(13) 0.0221(5) Uani 1 d . .
C320 C 0.4214(2) 0.27090(18) 0.29710(19) 0.0204(7) Uani 1 d . .
C321 C 0.3353(2) 0.31864(19) 0.33015(19) 0.0221(7) Uani 1 d . .
C322 C 0.3425(3) 0.38408(19) 0.3752(2) 0.0247(7) Uani 1 d . .
H322 H 0.4017 0.3989 0.3801 0.03 Uiso 1 calc . .
C323 C 0.2645(3) 0.4269(2) 0.4124(2) 0.0261(7) Uani 1 d . .
H323 H 0.2705 0.4718 0.4418 0.031 Uiso 1 calc . .
C324 C 0.1768(3) 0.4053(2) 0.40738(19) 0.0262(7) Uani 1 d . .
C325 C 0.1697(3) 0.3414(2) 0.3615(2) 0.0272(7) Uani 1 d . .
H325 H 0.1104 0.3268 0.3569 0.033 Uiso 1 calc . .
C326 C 0.2478(2) 0.2990(2) 0.32265(19) 0.0234(7) Uani 1 d . .
H326 H 0.2418 0.2564 0.2908 0.028 Uiso 1 calc . .
C327 C 0.0919(3) 0.4505(2) 0.4515(2) 0.0319(8) Uani 1 d . .
H32A H 0.0388 0.4388 0.4318 0.048 Uiso 1 calc . .
H32B H 0.1032 0.5112 0.4449 0.048 Uiso 1 calc . .
H32C H 0.0787 0.4308 0.5065 0.048 Uiso 1 calc . .
O33 O 0.3347(2) 0.25294(18) 0.14182(16) 0.0406(7) Uani 1 d . .
C330 C 0.3876(3) 0.2917(2) 0.1675(2) 0.0306(8) Uani 1 d . .
C331 C 0.4028(3) 0.3833(2) 0.1443(2) 0.0357(9) Uani 1 d . .
C332 C 0.3424(4) 0.4286(3) 0.1076(3) 0.0520(12) Uani 1 d . .
H332 H 0.2884 0.4023 0.1024 0.062 Uiso 1 calc . .
C333 C 0.3608(5) 0.5117(3) 0.0787(3) 0.0619(16) Uani 1 d . .
H333 H 0.3187 0.5417 0.0544 0.074 Uiso 1 calc . .
C334 C 0.4394(5) 0.5519(3) 0.0845(3) 0.0581(15) Uani 1 d . .
C335 C 0.4981(4) 0.5074(3) 0.1229(3) 0.0496(12) Uani 1 d . .
H335 H 0.5512 0.5342 0.1291 0.06 Uiso 1 calc . .
C336 C 0.4801(3) 0.4244(2) 0.1524(2) 0.0370(9) Uani 1 d . .
H336 H 0.5211 0.3952 0.1785 0.044 Uiso 1 calc . .
C337 C 0.4599(6) 0.6414(3) 0.0518(3) 0.084(2) Uani 1 d . .
H33A H 0.5139 0.6608 0.0665 0.125 Uiso 1 calc . .
H33B H 0.4061 0.6771 0.0722 0.125 Uiso 1 calc . .
H33C H 0.4731 0.6446 -0.0047 0.125 Uiso 1 calc . .
C41 C 0.6647(2) 0.45509(19) 0.3680(2) 0.0225(7) Uani 1 d . .
O41 O 0.58101(17) 0.33075(13) 0.42132(13) 0.0231(5) Uani 1 d . .
C410 C 0.6228(2) 0.39561(18) 0.42964(19) 0.0193(7) Uani 1 d . .
C411 C 0.6311(2) 0.39804(18) 0.51058(19) 0.0213(7) Uani 1 d . .
C412 C 0.5648(3) 0.4303(2) 0.5700(2) 0.0304(8) Uani 1 d . .
H412 H 0.5138 0.4618 0.5593 0.036 Uiso 1 calc . .
C413 C 0.5726(3) 0.4167(2) 0.6455(2) 0.0333(9) Uani 1 d . .
H413 H 0.5264 0.439 0.686 0.04 Uiso 1 calc . .
C414 C 0.6461(3) 0.3714(2) 0.6631(2) 0.0319(8) Uani 1 d . .
C415 C 0.7123(3) 0.3393(2) 0.6032(2) 0.0357(9) Uani 1 d . .
H415 H 0.7633 0.3078 0.6138 0.043 Uiso 1 calc . .
C416 C 0.7048(3) 0.3527(2) 0.5278(2) 0.0328(8) Uani 1 d . .
H416 H 0.7511 0.3304 0.4873 0.039 Uiso 1 calc . .
C417 C 0.6535(4) 0.3558(3) 0.7455(2) 0.0482(11) Uani 1 d . .
H41A H 0.6725 0.4076 0.7621 0.072 Uiso 1 calc . .
H41B H 0.6996 0.3114 0.7485 0.072 Uiso 1 calc . .
H41C H 0.5931 0.3382 0.7794 0.072 Uiso 1 calc . .
O42 O 0.64201(17) 0.37421(12) 0.27083(13) 0.0236(5) Uani 1 d . .
C420 C 0.6647(2) 0.44214(19) 0.2908(2) 0.0228(7) Uani 1 d . .
C421 C 0.6910(3) 0.5115(2) 0.2272(2) 0.0245(7) Uani 1 d . .
C422 C 0.6691(3) 0.5960(2) 0.2383(2) 0.0284(8) Uani 1 d . .
H422 H 0.6406 0.6121 0.2886 0.034 Uiso 1 calc . .
C423 C 0.6890(3) 0.6562(2) 0.1759(2) 0.0342(9) Uani 1 d . .
H423 H 0.6724 0.7133 0.1839 0.041 Uiso 1 calc . .
C424 C 0.7328(3) 0.6352(2) 0.1018(2) 0.0362(9) Uani 1 d . .
C425 C 0.7544(3) 0.5508(2) 0.0915(2) 0.0374(9) Uani 1 d . .
H425 H 0.7843 0.535 0.0413 0.045 Uiso 1 calc . .
C426 C 0.7332(3) 0.4898(2) 0.1526(2) 0.0301(8) Uani 1 d . .
H426 H 0.7473 0.4325 0.1439 0.036 Uiso 1 calc . .
C427 C 0.7551(4) 0.7025(3) 0.0344(3) 0.0528(13) Uani 1 d . .
H42A H 0.8184 0.6939 0.0029 0.079 Uiso 1 calc . .
H42B H 0.7499 0.7581 0.0542 0.079 Uiso 1 calc . .
H42C H 0.7113 0.699 0.0027 0.079 Uiso 1 calc . .
O43 O 0.66988(19) 0.58030(14) 0.42931(14) 0.0294(6) Uani 1 d . .
C430 C 0.7125(3) 0.52891(19) 0.38632(19) 0.0242(7) Uani 1 d . .
C431 C 0.8145(3) 0.5363(2) 0.35313(19) 0.0262(8) Uani 1 d . .
C432 C 0.8587(3) 0.6113(2) 0.3565(2) 0.0307(8) Uani 1 d . .
H432 H 0.8232 0.6578 0.3779 0.037 Uiso 1 calc . .
C433 C 0.9539(3) 0.6178(2) 0.3287(2) 0.0367(10) Uani 1 d . .
H433 H 0.9826 0.6696 0.3302 0.044 Uiso 1 calc . .
C434 C 1.0087(3) 0.5508(3) 0.2986(2) 0.0369(9) Uani 1 d . .
C435 C 0.9649(3) 0.4753(2) 0.2964(2) 0.0335(9) Uani 1 d . .
H435 H 1.0009 0.4281 0.2771 0.04 Uiso 1 calc . .
C436 C 0.8686(3) 0.4691(2) 0.3225(2) 0.0281(8) Uani 1 d . .
H436 H 0.8396 0.418 0.3193 0.034 Uiso 1 calc . .
C437 C 1.1123(3) 0.5582(3) 0.2685(3) 0.0502(12) Uani 1 d . .
H43A H 1.1272 0.5944 0.2199 0.075 Uiso 1 calc . .
H43B H 1.1398 0.5023 0.2594 0.075 Uiso 1 calc . .
H43C H 1.1375 0.5828 0.3066 0.075 Uiso 1 calc . .
O1 O 0.7436(5) 0.0669(3) 0.1618(3) 0.0413(13) Uani 0.5 d . .
H1AO H 0.707(6) 0.110(4) 0.172(5) 0.062 Uiso 0.5 d . .
H1BO H 0.745(7) 0.046(5) 0.208(2) 0.062 Uiso 0.5 d . .



#----------------------------------------------------------------------------#
#                   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 O22 2.327(2) . ?
Eu1 O31 2.365(2) . ?
Eu1 O32 2.376(2) . ?
Eu1 O11 2.387(2) . ?
Eu1 O21 2.388(2) . ?
Eu1 O42 2.390(2) . ?
Eu1 O41 2.397(2) . ?
Eu1 O12 2.405(2) . ?
Eu1 Rb1 4.0943(4) . ?
Rb1 O23 2.816(2) 2_656 ?
Rb1 O32 2.854(2) . ?
Rb1 O41 2.856(2) . ?
Rb1 O43 2.916(2) 2_666 ?
Rb1 O21 2.983(2) . ?
Rb1 C322 3.205(3) . ?
Rb1 C212 3.426(3) . ?
C11 C120 1.415(5) . ?
C11 C110 1.428(5) . ?
C11 C130 1.492(5) . ?
O11 C110 1.261(4) . ?
C110 C111 1.494(5) . ?
C111 C116 1.390(5) . ?
C111 C112 1.392(5) . ?
C112 C113 1.383(5) . ?
C112 H112 0.95 . ?
C113 C114 1.382(6) . ?
C113 H113 0.95 . ?
C114 C115 1.390(6) . ?
C114 C117 1.507(5) . ?
C115 C116 1.390(5) . ?
C115 H115 0.95 . ?
C116 H116 0.95 . ?
C117 H11A 0.98 . ?
C117 H11B 0.98 . ?
C117 H11C 0.98 . ?
O12 C120 1.268(4) . ?
C120 C121 1.511(5) . ?
C121 C126 1.383(5) . ?
C121 C122 1.389(5) . ?
C122 C123 1.377(5) . ?
C122 H122 0.95 . ?
C123 C124 1.392(6) . ?
C123 H123 0.95 . ?
C124 C125 1.385(6) . ?
C124 C127 1.499(6) . ?
C125 C126 1.387(5) . ?
C125 H125 0.95 . ?
C126 H126 0.95 . ?
C127 H12A 0.98 . ?
C127 H12B 0.98 . ?
C127 H12C 0.98 . ?
O13 C130 1.224(4) . ?
C130 C131 1.504(5) . ?
C131 C132 1.392(5) . ?
C131 C136 1.392(5) . ?
C132 C133 1.379(6) . ?
C132 H132 0.95 . ?
C133 C134 1.391(7) . ?
C133 H133 0.95 . ?
C134 C135 1.382(6) . ?
C134 C137 1.518(6) . ?
C135 C136 1.391(5) . ?
C135 H135 0.95 . ?
C136 H136 0.95 . ?
C137 H13A 0.98 . ?
C137 H13B 0.98 . ?
C137 H13C 0.98 . ?
C21 C210 1.415(5) . ?
C21 C220 1.418(5) . ?
C21 C230 1.504(5) . ?
O21 C210 1.281(4) . ?
C210 C211 1.501(5) . ?
C211 C216 1.394(5) . ?
C211 C212 1.403(5) . ?
C212 C213 1.386(5) . ?
C212 H212 0.95 . ?
C213 C214 1.400(5) . ?
C213 H213 0.95 . ?
C214 C215 1.383(5) . ?
C214 C217 1.513(5) . ?
C215 C216 1.386(5) . ?
C215 H215 0.95 . ?
C216 H216 0.95 . ?
C217 H21A 0.98 . ?
C217 H21B 0.98 . ?
C217 H21C 0.98 . ?
O22 C220 1.269(4) . ?
C220 C221 1.504(5) . ?
C221 C226 1.382(5) . ?
C221 C222 1.392(5) . ?
C222 C223 1.391(5) . ?
C222 H222 0.95 . ?
C223 C224 1.381(6) . ?
C223 H223 0.95 . ?
C224 C225 1.393(5) . ?
C224 C227 1.510(5) . ?
C225 C226 1.387(5) . ?
C225 H225 0.95 . ?
C226 H226 0.95 . ?
C227 H22A 0.98 . ?
C227 H22B 0.98 . ?
C227 H22C 0.98 . ?
O23 C230 1.233(4) . ?
O23 Rb1 2.816(2) 2_656 ?
C230 C231 1.483(5) . ?
C231 C236 1.391(5) . ?
C231 C232 1.401(5) . ?
C232 C233 1.370(6) . ?
C232 H232 0.95 . ?
C233 C234 1.398(5) . ?
C233 H233 0.95 . ?
C234 C235 1.391(5) . ?
C234 C237 1.508(6) . ?
C235 C236 1.385(5) . ?
C235 H235 0.95 . ?
C236 H236 0.95 . ?
C237 H23A 0.98 . ?
C237 H23B 0.98 . ?
C237 H23C 0.98 . ?
C31 C310 1.408(5) . ?
C31 C320 1.411(5) . ?
C31 C330 1.507(5) . ?
O31 C310 1.272(4) . ?
C310 C311 1.492(5) . ?
C311 C316 1.377(6) . ?
C311 C312 1.384(6) . ?
C312 C313 1.384(6) . ?
C312 H312 0.95 . ?
C313 C314 1.371(7) . ?
C313 H313 0.95 . ?
C314 C315 1.381(7) . ?
C314 C317 1.518(6) . ?
C315 C316 1.389(6) . ?
C315 H315 0.95 . ?
C316 H316 0.95 . ?
C317 H31A 0.98 . ?
C317 H31B 0.98 . ?
C317 H31C 0.98 . ?
O32 C320 1.272(4) . ?
C320 C321 1.486(5) . ?
C321 C326 1.398(5) . ?
C321 C322 1.405(5) . ?
C322 C323 1.378(5) . ?
C322 H322 0.95 . ?
C323 C324 1.393(5) . ?
C323 H323 0.95 . ?
C324 C325 1.394(5) . ?
C324 C327 1.509(5) . ?
C325 C326 1.385(5) . ?
C325 H325 0.95 . ?
C326 H326 0.95 . ?
C327 H32A 0.98 . ?
C327 H32B 0.98 . ?
C327 H32C 0.98 . ?
O33 C330 1.226(5) . ?
C330 C331 1.491(6) . ?
C331 C336 1.393(6) . ?
C331 C332 1.398(6) . ?
C332 C333 1.388(7) . ?
C332 H332 0.95 . ?
C333 C334 1.389(9) . ?
C333 H333 0.95 . ?
C334 C335 1.391(8) . ?
C334 C337 1.504(7) . ?
C335 C336 1.389(6) . ?
C335 H335 0.95 . ?
C336 H336 0.95 . ?
C337 H33A 0.98 . ?
C337 H33B 0.98 . ?
C337 H33C 0.98 . ?
C41 C410 1.415(5) . ?
C41 C420 1.424(5) . ?
C41 C430 1.504(5) . ?
O41 C410 1.268(4) . ?
C410 C411 1.498(5) . ?
C411 C412 1.380(5) . ?
C411 C416 1.385(5) . ?
C412 C413 1.391(5) . ?
C412 H412 0.95 . ?
C413 C414 1.384(6) . ?
C413 H413 0.95 . ?
C414 C415 1.383(6) . ?
C414 C417 1.512(5) . ?
C415 C416 1.387(6) . ?
C415 H415 0.95 . ?
C416 H416 0.95 . ?
C417 H41A 0.98 . ?
C417 H41B 0.98 . ?
C417 H41C 0.98 . ?
O42 C420 1.258(4) . ?
C420 C421 1.500(5) . ?
C421 C426 1.396(5) . ?
C421 C422 1.398(5) . ?
C422 C423 1.384(5) . ?
C422 H422 0.95 . ?
C423 C424 1.390(6) . ?
C423 H423 0.95 . ?
C424 C425 1.393(6) . ?
C424 C427 1.518(5) . ?
C425 C426 1.377(5) . ?
C425 H425 0.95 . ?
C426 H426 0.95 . ?
C427 H42A 0.98 . ?
C427 H42B 0.98 . ?
C427 H42C 0.98 . ?
O43 C430 1.226(4) . ?
O43 Rb1 2.917(2) 2_666 ?
C430 C431 1.488(5) . ?
C431 C436 1.388(5) . ?
C431 C432 1.400(5) . ?
C432 C433 1.382(6) . ?
C432 H432 0.95 . ?
C433 C434 1.388(6) . ?
C433 H433 0.95 . ?
C434 C435 1.399(6) . ?
C434 C437 1.505(6) . ?
C435 C436 1.395(6) . ?
C435 H435 0.95 . ?
C436 H436 0.95 . ?
C437 H43A 0.98 . ?
C437 H43B 0.98 . ?
C437 H43C 0.98 . ?
O1 H1AO 0.87(2) . ?
O1 H1BO 0.86(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
O22 Eu1 O31 79.88(8) . . ?
O22 Eu1 O32 117.09(8) . . ?
O31 Eu1 O32 68.15(8) . . ?
O22 Eu1 O11 81.11(8) . . ?
O31 Eu1 O11 73.03(8) . . ?
O32 Eu1 O11 132.21(8) . . ?
O22 Eu1 O21 68.20(8) . . ?
O31 Eu1 O21 115.31(8) . . ?
O32 Eu1 O21 78.63(8) . . ?
O11 Eu1 O21 145.14(8) . . ?
O22 Eu1 O42 152.27(8) . . ?
O31 Eu1 O42 92.92(8) . . ?
O32 Eu1 O42 83.88(8) . . ?
O11 Eu1 O42 71.19(8) . . ?
O21 Eu1 O42 137.41(8) . . ?
O22 Eu1 O41 133.95(8) . . ?
O31 Eu1 O41 137.39(8) . . ?
O32 Eu1 O41 72.32(8) . . ?
O11 Eu1 O41 128.08(7) . . ?
O21 Eu1 O41 70.40(7) . . ?
O42 Eu1 O41 67.34(7) . . ?
O22 Eu1 O12 79.06(8) . . ?
O31 Eu1 O12 139.43(8) . . ?
O32 Eu1 O12 152.19(8) . . ?
O11 Eu1 O12 69.73(8) . . ?
O21 Eu1 O12 88.00(8) . . ?
O42 Eu1 O12 89.97(8) . . ?
O41 Eu1 O12 80.28(8) . . ?
O22 Eu1 Rb1 111.21(6) . . ?
O31 Eu1 Rb1 108.19(6) . . ?
O32 Eu1 Rb1 42.85(5) . . ?
O11 Eu1 Rb1 167.68(5) . . ?
O21 Eu1 Rb1 46.07(6) . . ?
O42 Eu1 Rb1 96.49(6) . . ?
O41 Eu1 Rb1 43.01(5) . . ?
O12 Eu1 Rb1 111.65(5) . . ?
O23 Rb1 O32 80.43(6) 2_656 . ?
O23 Rb1 O41 129.89(7) 2_656 . ?
O32 Rb1 O41 59.09(7) . . ?
O23 Rb1 O43 132.42(7) 2_656 2_666 ?
O32 Rb1 O43 122.59(6) . 2_666 ?
O41 Rb1 O43 95.87(7) . 2_666 ?
O23 Rb1 O21 80.05(7) 2_656 . ?
O32 Rb1 O21 62.23(6) . . ?
O41 Rb1 O21 56.33(6) . . ?
O43 Rb1 O21 146.57(7) 2_666 . ?
O23 Rb1 C322 100.90(8) 2_656 . ?
O32 Rb1 C322 55.05(8) . . ?
O41 Rb1 C322 80.24(8) . . ?
O43 Rb1 C322 71.25(8) 2_666 . ?
O21 Rb1 C322 115.84(8) . . ?
O23 Rb1 C212 93.68(7) 2_656 . ?
O32 Rb1 C212 114.00(8) . . ?
O41 Rb1 C212 79.06(7) . . ?
O43 Rb1 C212 109.24(8) 2_666 . ?
O21 Rb1 C212 52.11(7) . . ?
C322 Rb1 C212 159.22(9) . . ?
O23 Rb1 Eu1 95.12(5) 2_656 . ?
O32 Rb1 Eu1 34.48(5) . . ?
O41 Rb1 Eu1 34.93(4) . . ?
O43 Rb1 Eu1 128.13(5) 2_666 . ?
O21 Rb1 Eu1 35.21(4) . . ?
C322 Rb1 Eu1 81.87(7) . . ?
C212 Rb1 Eu1 82.15(6) . . ?
C222 Rb1 Eu1 130.61(6) 2_656 . ?
C321 Rb1 Eu1 73.34(6) . . ?
C320 Rb1 Eu1 51.20(5) . . ?
C120 C11 C110 120.5(3) . . ?
C120 C11 C130 119.3(3) . . ?
C110 C11 C130 119.9(3) . . ?
C110 O11 Eu1 138.0(2) . . ?
O11 C110 C11 124.2(3) . . ?
O11 C110 C111 115.5(3) . . ?
C11 C110 C111 120.2(3) . . ?
C116 C111 C112 118.7(3) . . ?
C116 C111 C110 119.9(3) . . ?
C112 C111 C110 121.3(3) . . ?
C113 C112 C111 120.0(3) . . ?
C113 C112 H112 120 . . ?
C111 C112 H112 120 . . ?
C114 C113 C112 122.1(3) . . ?
C114 C113 H113 118.9 . . ?
C112 C113 H113 118.9 . . ?
C113 C114 C115 117.5(3) . . ?
C113 C114 C117 121.2(3) . . ?
C115 C114 C117 121.2(4) . . ?
C114 C115 C116 121.3(4) . . ?
C114 C115 H115 119.4 . . ?
C116 C115 H115 119.4 . . ?
C115 C116 C111 120.3(4) . . ?
C115 C116 H116 119.8 . . ?
C111 C116 H116 119.8 . . ?
C114 C117 H11A 109.5 . . ?
C114 C117 H11B 109.5 . . ?
H11A C117 H11B 109.5 . . ?
C114 C117 H11C 109.5 . . ?
H11A C117 H11C 109.5 . . ?
H11B C117 H11C 109.5 . . ?
C120 O12 Eu1 134.6(2) . . ?
O12 C120 C11 124.4(3) . . ?
O12 C120 C121 116.6(3) . . ?
C11 C120 C121 119.0(3) . . ?
C126 C121 C122 118.7(3) . . ?
C126 C121 C120 120.9(3) . . ?
C122 C121 C120 120.4(3) . . ?
C123 C122 C121 120.2(3) . . ?
C123 C122 H122 119.9 . . ?
C121 C122 H122 119.9 . . ?
C122 C123 C124 121.9(4) . . ?
C122 C123 H123 119 . . ?
C124 C123 H123 119 . . ?
C125 C124 C123 117.3(4) . . ?
C125 C124 C127 121.1(4) . . ?
C123 C124 C127 121.6(4) . . ?
C124 C125 C126 121.4(4) . . ?
C124 C125 H125 119.3 . . ?
C126 C125 H125 119.3 . . ?
C121 C126 C125 120.6(3) . . ?
C121 C126 H126 119.7 . . ?
C125 C126 H126 119.7 . . ?
C124 C127 H12A 109.5 . . ?
C124 C127 H12B 109.5 . . ?
H12A C127 H12B 109.5 . . ?
C124 C127 H12C 109.5 . . ?
H12A C127 H12C 109.5 . . ?
H12B C127 H12C 109.5 . . ?
O13 C130 C11 121.4(3) . . ?
O13 C130 C131 119.2(3) . . ?
C11 C130 C131 119.5(3) . . ?
C132 C131 C136 118.8(3) . . ?
C132 C131 C130 118.0(3) . . ?
C136 C131 C130 123.1(3) . . ?
C133 C132 C131 120.6(4) . . ?
C133 C132 H132 119.7 . . ?
C131 C132 H132 119.7 . . ?
C132 C133 C134 121.2(4) . . ?
C132 C133 H133 119.4 . . ?
C134 C133 H133 119.4 . . ?
C135 C134 C133 118.0(4) . . ?
C135 C134 C137 120.6(5) . . ?
C133 C134 C137 121.4(4) . . ?
C134 C135 C136 121.7(4) . . ?
C134 C135 H135 119.2 . . ?
C136 C135 H135 119.2 . . ?
C135 C136 C131 119.7(4) . . ?
C135 C136 H136 120.1 . . ?
C131 C136 H136 120.1 . . ?
C134 C137 H13A 109.5 . . ?
C134 C137 H13B 109.5 . . ?
H13A C137 H13B 109.5 . . ?
C134 C137 H13C 109.5 . . ?
H13A C137 H13C 109.5 . . ?
H13B C137 H13C 109.5 . . ?
C210 C21 C220 120.9(3) . . ?
C210 C21 C230 119.5(3) . . ?
C220 C21 C230 119.5(3) . . ?
C210 O21 Eu1 137.2(2) . . ?
C210 O21 Rb1 124.0(2) . . ?
Eu1 O21 Rb1 98.72(7) . . ?
O21 C210 C21 123.5(3) . . ?
O21 C210 C211 115.0(3) . . ?
C21 C210 C211 121.4(3) . . ?
C216 C211 C212 118.5(3) . . ?
C216 C211 C210 123.6(3) . . ?
C212 C211 C210 117.9(3) . . ?
C213 C212 C211 120.4(3) . . ?
C213 C212 Rb1 110.1(2) . . ?
C211 C212 Rb1 93.9(2) . . ?
C213 C212 H212 119.8 . . ?
C211 C212 H212 119.8 . . ?
Rb1 C212 H212 65.6 . . ?
C212 C213 C214 120.9(3) . . ?
C212 C213 H213 119.6 . . ?
C214 C213 H213 119.6 . . ?
C215 C214 C213 118.3(3) . . ?
C215 C214 C217 120.4(3) . . ?
C213 C214 C217 121.2(3) . . ?
C214 C215 C216 121.4(3) . . ?
C214 C215 H215 119.3 . . ?
C216 C215 H215 119.3 . . ?
C215 C216 C211 120.5(3) . . ?
C215 C216 H216 119.7 . . ?
C211 C216 H216 119.7 . . ?
C214 C217 H21A 109.5 . . ?
C214 C217 H21B 109.5 . . ?
H21A C217 H21B 109.5 . . ?
C214 C217 H21C 109.5 . . ?
H21A C217 H21C 109.5 . . ?
H21B C217 H21C 109.5 . . ?
C220 O22 Eu1 142.0(2) . . ?
O22 C220 C21 123.1(3) . . ?
O22 C220 C221 112.5(3) . . ?
C21 C220 C221 124.4(3) . . ?
C226 C221 C222 119.0(3) . . ?
C226 C221 C220 117.9(3) . . ?
C222 C221 C220 122.3(3) . . ?
C223 C222 C221 120.0(3) . . ?
C223 C222 H222 120 . . ?
C221 C222 H222 120 . . ?
C224 C223 C222 121.2(3) . . ?
C224 C223 H223 119.4 . . ?
C222 C223 H223 119.4 . . ?
C223 C224 C225 118.4(3) . . ?
C223 C224 C227 121.8(3) . . ?
C225 C224 C227 119.8(4) . . ?
C226 C225 C224 120.6(4) . . ?
C226 C225 H225 119.7 . . ?
C224 C225 H225 119.7 . . ?
C221 C226 C225 120.7(3) . . ?
C221 C226 H226 119.6 . . ?
C225 C226 H226 119.6 . . ?
C224 C227 H22A 109.5 . . ?
C224 C227 H22B 109.5 . . ?
H22A C227 H22B 109.5 . . ?
C224 C227 H22C 109.5 . . ?
H22A C227 H22C 109.5 . . ?
H22B C227 H22C 109.5 . . ?
C230 O23 Rb1 160.6(2) . 2_656 ?
O23 C230 C231 119.7(3) . . ?
O23 C230 C21 121.3(3) . . ?
C231 C230 C21 119.0(3) . . ?
C236 C231 C232 118.3(3) . . ?
C236 C231 C230 122.5(3) . . ?
C232 C231 C230 119.1(3) . . ?
C233 C232 C231 121.1(3) . . ?
C233 C232 H232 119.5 . . ?
C231 C232 H232 119.5 . . ?
C232 C233 C234 120.8(3) . . ?
C232 C233 H233 119.6 . . ?
C234 C233 H233 119.6 . . ?
C235 C234 C233 118.2(3) . . ?
C235 C234 C237 120.5(3) . . ?
C233 C234 C237 121.2(3) . . ?
C236 C235 C234 121.2(3) . . ?
C236 C235 H235 119.4 . . ?
C234 C235 H235 119.4 . . ?
C235 C236 C231 120.4(3) . . ?
C235 C236 H236 119.8 . . ?
C231 C236 H236 119.8 . . ?
C234 C237 H23A 109.5 . . ?
C234 C237 H23B 109.5 . . ?
H23A C237 H23B 109.5 . . ?
C234 C237 H23C 109.5 . . ?
H23A C237 H23C 109.5 . . ?
H23B C237 H23C 109.5 . . ?
C310 C31 C320 121.3(3) . . ?
C310 C31 C330 119.7(3) . . ?
C320 C31 C330 118.1(3) . . ?
C310 O31 Eu1 136.7(2) . . ?
O31 C310 C31 123.2(3) . . ?
O31 C310 C311 114.8(3) . . ?
C31 C310 C311 121.9(3) . . ?
C316 C311 C312 118.2(4) . . ?
C316 C311 C310 125.0(4) . . ?
C312 C311 C310 116.7(3) . . ?
C311 C312 C313 121.1(4) . . ?
C311 C312 H312 119.5 . . ?
C313 C312 H312 119.5 . . ?
C314 C313 C312 121.1(5) . . ?
C314 C313 H313 119.4 . . ?
C312 C313 H313 119.4 . . ?
C313 C314 C315 117.8(4) . . ?
C313 C314 C317 121.0(5) . . ?
C315 C314 C317 121.2(5) . . ?
C314 C315 C316 121.6(4) . . ?
C314 C315 H315 119.2 . . ?
C316 C315 H315 119.2 . . ?
C311 C316 C315 120.3(4) . . ?
C311 C316 H316 119.9 . . ?
C315 C316 H316 119.9 . . ?
C314 C317 H31A 109.5 . . ?
C314 C317 H31B 109.5 . . ?
H31A C317 H31B 109.5 . . ?
C314 C317 H31C 109.5 . . ?
H31A C317 H31C 109.5 . . ?
H31B C317 H31C 109.5 . . ?
C320 O32 Eu1 133.7(2) . . ?
C320 O32 Rb1 121.9(2) . . ?
Eu1 O32 Rb1 102.67(8) . . ?
O32 C320 C31 124.2(3) . . ?
O32 C320 C321 115.1(3) . . ?
C31 C320 C321 120.7(3) . . ?
C326 C321 C322 118.8(3) . . ?
C326 C321 C320 123.8(3) . . ?
C322 C321 C320 117.3(3) . . ?
C323 C322 C321 120.5(3) . . ?
C323 C322 Rb1 106.6(2) . . ?
C321 C322 Rb1 94.71(19) . . ?
C323 C322 H322 119.8 . . ?
C321 C322 H322 119.8 . . ?
Rb1 C322 H322 68.3 . . ?
C322 C323 C324 120.9(3) . . ?
C322 C323 H323 119.6 . . ?
C324 C323 H323 119.6 . . ?
C323 C324 C325 118.7(3) . . ?
C323 C324 C327 119.9(3) . . ?
C325 C324 C327 121.4(3) . . ?
C326 C325 C324 121.0(3) . . ?
C326 C325 H325 119.5 . . ?
C324 C325 H325 119.5 . . ?
C325 C326 C321 120.1(3) . . ?
C325 C326 H326 119.9 . . ?
C321 C326 H326 119.9 . . ?
C324 C327 H32A 109.5 . . ?
C324 C327 H32B 109.5 . . ?
H32A C327 H32B 109.5 . . ?
C324 C327 H32C 109.5 . . ?
H32A C327 H32C 109.5 . . ?
H32B C327 H32C 109.5 . . ?
O33 C330 C331 120.1(4) . . ?
O33 C330 C31 122.5(3) . . ?
C331 C330 C31 117.4(3) . . ?
C336 C331 C332 118.3(4) . . ?
C336 C331 C330 121.9(4) . . ?
C332 C331 C330 119.6(4) . . ?
C333 C332 C331 120.3(5) . . ?
C333 C332 H332 119.9 . . ?
C331 C332 H332 119.9 . . ?
C332 C333 C334 121.6(5) . . ?
C332 C333 H333 119.2 . . ?
C334 C333 H333 119.2 . . ?
C333 C334 C335 118.0(4) . . ?
C333 C334 C337 121.3(6) . . ?
C335 C334 C337 120.7(6) . . ?
C336 C335 C334 121.0(5) . . ?
C336 C335 H335 119.5 . . ?
C334 C335 H335 119.5 . . ?
C335 C336 C331 120.9(4) . . ?
C335 C336 H336 119.6 . . ?
C331 C336 H336 119.6 . . ?
C334 C337 H33A 109.5 . . ?
C334 C337 H33B 109.5 . . ?
H33A C337 H33B 109.5 . . ?
C334 C337 H33C 109.5 . . ?
H33A C337 H33C 109.5 . . ?
H33B C337 H33C 109.5 . . ?
C410 C41 C420 120.1(3) . . ?
C410 C41 C430 118.1(3) . . ?
C420 C41 C430 121.7(3) . . ?
C410 O41 Eu1 127.2(2) . . ?
C410 O41 Rb1 130.7(2) . . ?
Eu1 O41 Rb1 102.06(7) . . ?
O41 C410 C41 123.8(3) . . ?
O41 C410 C411 112.5(3) . . ?
C41 C410 C411 123.5(3) . . ?
C412 C411 C416 118.8(3) . . ?
C412 C411 C410 125.0(3) . . ?
C416 C411 C410 115.4(3) . . ?
C411 C412 C413 119.9(4) . . ?
C411 C412 H412 120 . . ?
C413 C412 H412 120 . . ?
C414 C413 C412 121.6(4) . . ?
C414 C413 H413 119.2 . . ?
C412 C413 H413 119.2 . . ?
C415 C414 C413 118.1(3) . . ?
C415 C414 C417 120.7(4) . . ?
C413 C414 C417 121.3(4) . . ?
C414 C415 C416 120.7(4) . . ?
C414 C415 H415 119.7 . . ?
C416 C415 H415 119.7 . . ?
C411 C416 C415 121.0(4) . . ?
C411 C416 H416 119.5 . . ?
C415 C416 H416 119.5 . . ?
C414 C417 H41A 109.5 . . ?
C414 C417 H41B 109.5 . . ?
H41A C417 H41B 109.5 . . ?
C414 C417 H41C 109.5 . . ?
H41A C417 H41C 109.5 . . ?
H41B C417 H41C 109.5 . . ?
C420 O42 Eu1 133.6(2) . . ?
O42 C420 C41 123.9(3) . . ?
O42 C420 C421 115.3(3) . . ?
C41 C420 C421 120.9(3) . . ?
C426 C421 C422 118.8(3) . . ?
C426 C421 C420 118.2(3) . . ?
C422 C421 C420 122.8(3) . . ?
C423 C422 C421 120.0(4) . . ?
C423 C422 H422 120 . . ?
C421 C422 H422 120 . . ?
C422 C423 C424 121.5(3) . . ?
C422 C423 H423 119.3 . . ?
C424 C423 H423 119.3 . . ?
C423 C424 C425 117.9(3) . . ?
C423 C424 C427 120.5(4) . . ?
C425 C424 C427 121.5(4) . . ?
C426 C425 C424 121.4(4) . . ?
C426 C425 H425 119.3 . . ?
C424 C425 H425 119.3 . . ?
C425 C426 C421 120.4(3) . . ?
C425 C426 H426 119.8 . . ?
C421 C426 H426 119.8 . . ?
C424 C427 H42A 109.5 . . ?
C424 C427 H42B 109.5 . . ?
H42A C427 H42B 109.5 . . ?
C424 C427 H42C 109.5 . . ?
H42A C427 H42C 109.5 . . ?
H42B C427 H42C 109.5 . . ?
C430 O43 Rb1 163.4(2) . 2_666 ?
O43 C430 C431 120.5(3) . . ?
O43 C430 C41 121.4(3) . . ?
C431 C430 C41 118.0(3) . . ?
C436 C431 C432 118.5(4) . . ?
C436 C431 C430 121.8(3) . . ?
C432 C431 C430 119.6(3) . . ?
C433 C432 C431 120.2(4) . . ?
C433 C432 H432 119.9 . . ?
C431 C432 H432 119.9 . . ?
C432 C433 C434 121.8(3) . . ?
C432 C433 H433 119.1 . . ?
C434 C433 H433 119.1 . . ?
C433 C434 C435 118.1(4) . . ?
C433 C434 C437 121.6(4) . . ?
C435 C434 C437 120.3(4) . . ?
C436 C435 C434 120.3(4) . . ?
C436 C435 H435 119.9 . . ?
C434 C435 H435 119.9 . . ?
C431 C436 C435 121.1(3) . . ?
C431 C436 H436 119.5 . . ?
C435 C436 H436 119.5 . . ?
C434 C437 H43A 109.5 . . ?
C434 C437 H43B 109.5 . . ?
H43A C437 H43B 109.5 . . ?
C434 C437 H43C 109.5 . . ?
H43A C437 H43C 109.5 . . ?
H43B C437 H43C 109.5 . . ?
H1AO O1 H1BO 101(3) . . ?

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 H1AO O11 0.87(2) 2.58(9) 3.119(6) 121(8) .
O1 H1AO O31 0.87(2) 2.17(4) 3.002(6) 159(9) .
O1 H1BO O22 0.86(2) 2.35(6) 3.010(6) 133(7) .

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.097 0.863 0.118 13.5 0.1
2 0.169 0.738 0.210 28.7 0.1
3 0.833 0.259 0.792 29.6 0.3
4 0.906 0.131 0.885 12.5 0.0


####################################################################### 
# 
# 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_mxm203la
_database_code_depnum_ccdc_archive 'CCDC 1829217'
_audit_update_record             
;
2018-03-13 deposited with the CCDC.
2018-07-20 downloaded from the CCDC.
;

_audit_creation_date             2016-03-08T06:46:08-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_sum            'C25 H21 Cs O3'
_chemical_formula_moiety         'C25 H21 Cs O3'
_chemical_formula_weight         502.33

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.41028(14)
_cell_length_b                   31.2556(4)
_cell_length_c                   8.01519(14)
_cell_angle_alpha                90
_cell_angle_beta                 102.777(2)
_cell_angle_gamma                90
_cell_volume                     2054.77(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8795
_cell_measurement_theta_min      5.36
_cell_measurement_theta_max      67.202

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

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.042
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_F_000             1000

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

_exptl_absorpt_coefficient_mu    14.245
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
    CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
;
_exptl_absorpt_correction_T_min  0.204
_exptl_absorpt_correction_T_max  0.594

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

_diffrn_source                   'sealed X-ray tube'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_number            17616
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.827
_diffrn_reflns_theta_max         67.29
_diffrn_reflns_theta_full        67.29
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_reflns_number_total             3671
_reflns_number_gt                3366
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond (Brandenburg, K., (1999)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'


#----------------------------------------------------------------------------#
#                   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)+(0.0964P)²+0.1392P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3671
_refine_ls_number_parameters     265
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.049
_refine_ls_R_factor_gt           0.0455
_refine_ls_wR_factor_ref         0.1223
_refine_ls_wR_factor_gt          0.1174
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.397
_refine_diff_density_min         -1.296
_refine_diff_density_rms         0.175

#----------------------------------------------------------------------------#
#                   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 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.7457 7.9052 '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
Cs1 Cs 0.11846(3) 0.44427(2) 0.39358(3) 0.02278(15) Uani 1 d . .
C1 C 0.6898(5) 0.40400(12) 0.5907(5) 0.0220(8) Uani 1 d . .
C10 C 0.5378(5) 0.38645(12) 0.6157(5) 0.0214(8) Uani 1 d . .
O10 O 0.4134(4) 0.40851(9) 0.6058(3) 0.0255(6) Uani 1 d . .
C11 C 0.5206(5) 0.33863(12) 0.6382(5) 0.0216(8) Uani 1 d . .
C12 C 0.3888(5) 0.32334(13) 0.6988(5) 0.0254(8) Uani 1 d . .
H12 H 0.3151 0.3429 0.732 0.031 Uiso 1 calc . .
C13 C 0.3643(5) 0.27953(13) 0.7110(5) 0.0256(8) Uani 1 d . .
H13 H 0.2749 0.2695 0.7547 0.031 Uiso 1 calc . .
C14 C 0.4687(5) 0.25003(12) 0.6601(5) 0.0249(8) Uani 1 d . .
C15 C 0.5985(5) 0.26544(13) 0.5966(5) 0.0265(9) Uani 1 d . .
H15 H 0.6703 0.2459 0.5599 0.032 Uiso 1 calc . .
C16 C 0.6246(5) 0.30938(13) 0.5860(5) 0.0243(8) Uani 1 d . .
H16 H 0.7142 0.3194 0.5427 0.029 Uiso 1 calc . .
C17 C 0.4426(6) 0.20250(13) 0.6707(6) 0.0313(9) Uani 1 d . .
H17A H 0.379 0.1921 0.5607 0.047 Uiso 1 calc . .
H17B H 0.3835 0.1965 0.7606 0.047 Uiso 1 calc . .
H17C H 0.5485 0.188 0.6976 0.047 Uiso 1 calc . .
C20 C 0.8476(5) 0.38666(12) 0.6716(5) 0.0225(8) Uani 1 d . .
O20 O 0.9689(3) 0.38872(9) 0.6094(4) 0.0255(6) Uani 1 d . .
C21 C 0.8718(5) 0.36460(12) 0.8433(5) 0.0224(8) Uani 1 d . .
C22 C 0.9783(5) 0.32977(13) 0.8768(5) 0.0259(8) Uani 1 d . .
H22 H 1.0295 0.3197 0.7898 0.031 Uiso 1 calc . .
C23 C 1.0106(5) 0.30967(13) 1.0348(5) 0.0269(9) Uani 1 d . .
H23 H 1.0793 0.2852 1.053 0.032 Uiso 1 calc . .
C24 C 0.9431(5) 0.32503(14) 1.1680(5) 0.0266(9) Uani 1 d . .
C25 C 0.8388(5) 0.36005(13) 1.1353(5) 0.0249(8) Uani 1 d . .
H25 H 0.793 0.3713 1.2245 0.03 Uiso 1 calc . .
C26 C 0.8003(5) 0.37897(12) 0.9738(5) 0.0247(8) Uani 1 d . .
H26 H 0.7244 0.4019 0.9526 0.03 Uiso 1 calc . .
C27 C 0.9804(6) 0.30341(15) 1.3405(6) 0.0321(9) Uani 1 d . .
H27A H 0.9828 0.3248 1.4303 0.048 Uiso 1 calc . .
H27B H 1.0868 0.2892 1.3582 0.048 Uiso 1 calc . .
H27C H 0.8959 0.2821 1.3451 0.048 Uiso 1 calc . .
C30 C 0.6849(6) 0.44038(12) 0.4767(6) 0.0211(9) Uani 1 d . .
O30 O 0.8008(3) 0.46570(8) 0.4860(4) 0.0247(6) Uani 1 d . .
C31 C 0.5420(6) 0.44654(12) 0.3305(6) 0.0213(9) Uani 1 d . .
C32 C 0.4887(5) 0.48810(12) 0.2774(5) 0.0224(8) Uani 1 d . .
H32 H 0.5372 0.5121 0.3416 0.027 Uiso 1 calc . .
C33 C 0.3666(5) 0.49413(13) 0.1330(6) 0.0250(8) Uani 1 d . .
H33 H 0.3319 0.5225 0.1007 0.03 Uiso 1 calc . .
C34 C 0.2925(5) 0.46008(14) 0.0327(5) 0.0248(8) Uani 1 d . .
C35 C 0.3463(6) 0.41871(14) 0.0851(6) 0.0275(9) Uani 1 d . .
H35 H 0.2995 0.3948 0.019 0.033 Uiso 1 calc . .
C36 C 0.4669(5) 0.41214(13) 0.2321(5) 0.0235(8) Uani 1 d . .
H36 H 0.4989 0.3838 0.2665 0.028 Uiso 1 calc . .
C37 C 0.1607(6) 0.46711(16) -0.1265(6) 0.0332(10) Uani 1 d . .
H37A H 0.0604 0.4764 -0.0942 0.05 Uiso 1 calc . .
H37B H 0.1404 0.4403 -0.1914 0.05 Uiso 1 calc . .
H37C H 0.1959 0.4892 -0.1974 0.05 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
Cs1 O10 2.904(3) . ?
Cs1 O20 2.924(3) 1_455 ?
Cs1 O30 3.002(3) 1_455 ?
Cs1 O30 3.004(3) 3_666 ?
Cs1 C35 3.538(4) . ?
Cs1 C34 3.553(4) . ?
Cs1 C36 3.598(4) . ?
Cs1 C33 3.616(4) . ?
Cs1 C32 3.704(4) . ?
Cs1 C31 3.708(5) . ?
Cs1 C25 3.820(4) 1_454 ?
Cs1 C37 3.850(5) 1_556 ?
C1 C10 1.445(6) . ?
C1 C20 1.448(6) . ?
C1 C30 1.453(6) . ?
C10 O10 1.241(5) . ?
C10 C11 1.516(5) . ?
C11 C12 1.390(6) . ?
C11 C16 1.392(6) . ?
C12 C13 1.391(6) . ?
C12 H12 0.95 . ?
C13 C14 1.395(6) . ?
C13 H13 0.95 . ?
C14 C15 1.389(6) . ?
C14 C17 1.507(5) . ?
C15 C16 1.396(6) . ?
C15 H15 0.95 . ?
C16 H16 0.95 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C20 O20 1.232(5) . ?
C20 C21 1.512(6) . ?
O20 Cs1 2.925(3) 1_655 ?
C21 C26 1.391(6) . ?
C21 C22 1.398(6) . ?
C22 C23 1.386(6) . ?
C22 H22 0.95 . ?
C23 C24 1.400(6) . ?
C23 H23 0.95 . ?
C24 C25 1.391(6) . ?
C24 C27 1.508(6) . ?
C25 C26 1.395(6) . ?
C25 Cs1 3.820(4) 1_656 ?
C25 H25 0.95 . ?
C26 H26 0.95 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C30 O30 1.245(5) . ?
C30 C31 1.494(8) . ?
C30 Cs1 3.851(4) 1_655 ?
O30 Cs1 3.002(3) 1_655 ?
O30 Cs1 3.004(3) 3_666 ?
C31 C36 1.399(6) . ?
C31 C32 1.409(6) . ?
C32 C33 1.380(6) . ?
C32 H32 0.95 . ?
C33 C34 1.395(6) . ?
C33 H33 0.95 . ?
C34 C35 1.403(6) . ?
C34 C37 1.510(6) . ?
C35 C36 1.390(6) . ?
C35 H35 0.95 . ?
C36 H36 0.95 . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 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
O10 Cs1 O20 81.29(8) . 1_455 ?
O10 Cs1 O30 129.28(8) . 1_455 ?
O20 Cs1 O30 57.56(8) 1_455 1_455 ?
O10 Cs1 O30 93.96(8) . 3_666 ?
O20 Cs1 O30 117.54(8) 1_455 3_666 ?
O30 Cs1 O30 82.08(8) 1_455 3_666 ?
O10 Cs1 C35 78.34(10) . . ?
O20 Cs1 C35 130.51(9) 1_455 . ?
O30 Cs1 C35 150.68(10) 1_455 . ?
O30 Cs1 C35 108.49(9) 3_666 . ?
O10 Cs1 C34 94.48(9) . . ?
O20 Cs1 C34 150.76(9) 1_455 . ?
O30 Cs1 C34 135.98(9) 1_455 . ?
O30 Cs1 C34 91.54(9) 3_666 . ?
C35 Cs1 C34 22.83(10) . . ?
O10 Cs1 C36 56.29(9) . . ?
O20 Cs1 C36 122.56(9) 1_455 . ?
O30 Cs1 C36 172.34(9) 1_455 . ?
O30 Cs1 C36 103.46(8) 3_666 . ?
C35 Cs1 C36 22.44(10) . . ?
C34 Cs1 C36 39.76(9) . . ?
O10 Cs1 C33 88.67(9) . . ?
O20 Cs1 C33 167.50(9) 1_455 . ?
O30 Cs1 C33 134.86(8) 1_455 . ?
O30 Cs1 C33 70.34(9) 3_666 . ?
C35 Cs1 C33 38.98(9) . . ?
C34 Cs1 C33 22.42(10) . . ?
C36 Cs1 C33 44.97(9) . . ?
O10 Cs1 C32 68.46(8) . . ?
O20 Cs1 C32 149.74(9) 1_455 . ?
O30 Cs1 C32 145.39(8) 1_455 . ?
O30 Cs1 C32 65.88(8) 3_666 . ?
C35 Cs1 C32 44.98(10) . . ?
C34 Cs1 C32 39.06(9) . . ?
C36 Cs1 C32 38.38(9) . . ?
C33 Cs1 C32 21.69(9) . . ?
O10 Cs1 C31 50.59(9) . . ?
O20 Cs1 C31 130.09(9) 1_455 . ?
O30 Cs1 C31 164.54(8) 1_455 . ?
O30 Cs1 C31 82.53(8) 3_666 . ?
C35 Cs1 C31 39.09(11) . . ?
C34 Cs1 C31 45.99(10) . . ?
C36 Cs1 C31 22.01(9) . . ?
C33 Cs1 C31 38.58(9) . . ?
C32 Cs1 C31 21.91(8) . . ?
O10 Cs1 C25 113.33(9) . 1_454 ?
O20 Cs1 C25 67.51(9) 1_455 1_454 ?
O30 Cs1 C25 79.19(8) 1_455 1_454 ?
O30 Cs1 C25 152.64(8) 3_666 1_454 ?
C35 Cs1 C25 80.18(10) . 1_454 ?
C34 Cs1 C25 88.27(10) . 1_454 ?
C36 Cs1 C25 93.76(9) . 1_454 ?
C33 Cs1 C25 110.42(10) . 1_454 ?
C32 Cs1 C25 124.73(9) . 1_454 ?
C31 Cs1 C25 115.74(9) . 1_454 ?
O10 Cs1 C37 66.92(10) . 1_556 ?
O20 Cs1 C37 58.39(9) 1_455 1_556 ?
O30 Cs1 C37 66.60(9) 1_455 1_556 ?
O30 Cs1 C37 62.67(9) 3_666 1_556 ?
C35 Cs1 C37 142.69(11) . 1_556 ?
C34 Cs1 C37 145.47(10) . 1_556 ?
C36 Cs1 C37 120.56(10) . 1_556 ?
C33 Cs1 C37 124.03(10) . 1_556 ?
C32 Cs1 C37 106.59(10) . 1_556 ?
C31 Cs1 C37 104.68(11) . 1_556 ?
C25 Cs1 C37 125.36(10) 1_454 1_556 ?
C10 C1 C20 123.2(3) . . ?
C10 C1 C30 118.8(4) . . ?
C20 C1 C30 118.0(4) . . ?
O10 C10 C1 122.6(4) . . ?
O10 C10 C11 117.0(3) . . ?
C1 C10 C11 120.1(3) . . ?
C10 O10 Cs1 148.3(2) . . ?
C12 C11 C16 118.8(4) . . ?
C12 C11 C10 119.0(4) . . ?
C16 C11 C10 121.9(3) . . ?
C11 C12 C13 120.3(4) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C14 121.2(4) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C15 C14 C13 118.3(4) . . ?
C15 C14 C17 119.9(4) . . ?
C13 C14 C17 121.8(4) . . ?
C14 C15 C16 120.7(4) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C11 C16 C15 120.7(4) . . ?
C11 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O20 C20 C1 123.9(4) . . ?
O20 C20 C21 115.8(3) . . ?
C1 C20 C21 120.2(3) . . ?
C20 O20 Cs1 140.7(2) . 1_655 ?
C26 C21 C22 118.2(4) . . ?
C26 C21 C20 122.9(4) . . ?
C22 C21 C20 118.8(4) . . ?
C23 C22 C21 121.1(4) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 120.7(4) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C25 C24 C23 118.1(4) . . ?
C25 C24 C27 121.3(4) . . ?
C23 C24 C27 120.5(4) . . ?
C24 C25 C26 121.0(4) . . ?
C24 C25 Cs1 98.8(3) . 1_656 ?
C26 C25 Cs1 101.5(3) . 1_656 ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
Cs1 C25 H25 69 1_656 . ?
C21 C26 C25 120.7(4) . . ?
C21 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O30 C30 C1 123.2(4) . . ?
O30 C30 C31 116.6(4) . . ?
C1 C30 C31 120.0(4) . . ?
C1 C30 Cs1 103.7(3) . 1_655 ?
C31 C30 Cs1 119.2(3) . 1_655 ?
C30 O30 Cs1 124.8(2) . 1_655 ?
C30 O30 Cs1 137.1(3) . 3_666 ?
Cs1 O30 Cs1 97.92(8) 1_655 3_666 ?
C36 C31 C32 117.7(4) . . ?
C36 C31 C30 121.9(3) . . ?
C32 C31 C30 120.2(4) . . ?
C36 C31 Cs1 74.6(2) . . ?
C32 C31 Cs1 78.9(3) . . ?
C30 C31 Cs1 121.4(3) . . ?
C33 C32 C31 120.5(4) . . ?
C33 C32 Cs1 75.6(2) . . ?
C31 C32 Cs1 79.2(2) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
Cs1 C32 H32 116.1 . . ?
C32 C33 C34 122.3(4) . . ?
C32 C33 Cs1 82.8(2) . . ?
C34 C33 Cs1 76.2(2) . . ?
C32 C33 H33 118.9 . . ?
C34 C33 H33 118.9 . . ?
Cs1 C33 H33 112.1 . . ?
C33 C34 C35 117.2(4) . . ?
C33 C34 C37 121.8(4) . . ?
C35 C34 C37 121.0(4) . . ?
C33 C34 Cs1 81.3(2) . . ?
C35 C34 Cs1 78.0(2) . . ?
C37 C34 Cs1 110.6(3) . . ?
C36 C35 C34 121.1(4) . . ?
C36 C35 Cs1 81.2(2) . . ?
C34 C35 Cs1 79.2(2) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
Cs1 C35 H35 110.2 . . ?
C35 C36 C31 121.2(4) . . ?
C35 C36 Cs1 76.3(2) . . ?
C31 C36 Cs1 83.4(3) . . ?
C35 C36 H36 119.4 . . ?
C31 C36 H36 119.4 . . ?
Cs1 C36 H36 111 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

####################################################################### 
# 
# 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_mxm201lan
_database_code_depnum_ccdc_archive 'CCDC 1829216'
_audit_update_record             
;
2018-03-13 deposited with the CCDC.
2018-07-20 downloaded from the CCDC.
;

_audit_creation_date             2016-03-22T07:40:54-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_sum            'C64 H56 Cs Nd O10'
_chemical_formula_moiety         'C64 H56 Cs Nd O10'
_chemical_formula_weight         1262.23

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   27.4726(6)
_cell_length_b                   8.29060(10)
_cell_length_c                   25.4388(6)
_cell_angle_alpha                90
_cell_angle_beta                 108.315(2)
_cell_angle_gamma                90
_cell_volume                     5500.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12241
_cell_measurement_theta_min      3.402
_cell_measurement_theta_max      67.342

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

_exptl_crystal_description       needle
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.263
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.053
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_F_000             2540

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

_exptl_absorpt_coefficient_mu    12.772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
         CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)

;
_exptl_absorpt_correction_T_min  0.2941
_exptl_absorpt_correction_T_max  1

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

_diffrn_source                   'sealed X-ray tube'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4738
_diffrn_orient_matrix_ub_11      -0.028175
_diffrn_orient_matrix_ub_12      -0.0118587
_diffrn_orient_matrix_ub_13      0.0435198
_diffrn_orient_matrix_ub_21      0.0515415
_diffrn_orient_matrix_ub_22      -0.0284216
_diffrn_orient_matrix_ub_23      0.045595
_diffrn_orient_matrix_ub_31      0.0061898
_diffrn_orient_matrix_ub_32      0.1832453
_diffrn_orient_matrix_ub_33      0.009887
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0748
_diffrn_reflns_number            29516
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.389
_diffrn_reflns_theta_max         67.326
_diffrn_reflns_theta_full        67.327
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_reflns_number_total             4906
_reflns_number_gt                4314
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond (Brandenburg, K., (1999)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'


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

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   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)+(0.0693P)²+10.3131P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4906
_refine_ls_number_parameters     349
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.044
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_ref         0.1152
_refine_ls_wR_factor_gt          0.1095
_refine_ls_goodness_of_fit_ref   1.09
_refine_ls_restrained_S_all      1.09
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.45
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.115

#----------------------------------------------------------------------------#
#                   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 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.7457 7.9052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -3.1807 10.9079 '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
Nd1 Nd 0.5 0.73826(3) 0.75 0.02272(12) Uani 1 d . .
Cs1 Cs 0.5 0.23087(4) 0.75 0.03526(13) Uani 1 d . .
C111 C 0.63572(17) 0.5173(5) 0.69650(18) 0.0300(9) Uani 1 d . .
C112 C 0.67318(18) 0.6157(5) 0.73180(19) 0.0379(10) Uani 1 d . .
H112 H 0.6639 0.6895 0.7556 0.045 Uiso 1 calc . .
C113 C 0.72348(18) 0.6069(6) 0.7325(2) 0.0427(11) Uani 1 d . .
H113 H 0.7485 0.6759 0.7561 0.051 Uiso 1 calc . .
C114 C 0.73755(19) 0.4978(5) 0.6988(2) 0.0412(11) Uani 1 d . .
H114 H 0.7721 0.4929 0.6989 0.049 Uiso 1 calc . .
C115 C 0.70149(17) 0.3966(6) 0.66512(19) 0.0384(10) Uani 1 d . .
H115 H 0.7114 0.32 0.6427 0.046 Uiso 1 calc . .
C116 C 0.65078(16) 0.4053(5) 0.66367(17) 0.0336(9) Uani 1 d . .
H116 H 0.6261 0.3348 0.6402 0.04 Uiso 1 calc . .
C11 C 0.58104(16) 0.5365(5) 0.69403(17) 0.0293(9) Uani 1 d . .
O11 O 0.57222(11) 0.5843(3) 0.73796(11) 0.0307(6) Uani 1 d . .
C12 C 0.54294(19) 0.5063(5) 0.64346(19) 0.0319(10) Uani 1 d . .
H12 H 0.554 0.4727 0.6133 0.038 Uiso 1 calc . .
C13 C 0.49019(18) 0.5213(5) 0.63357(19) 0.0291(9) Uani 1 d . .
O13 O 0.47043(11) 0.5639(4) 0.67074(12) 0.0328(6) Uani 1 d . .
C131 C 0.45377(17) 0.4889(5) 0.57705(18) 0.0303(9) Uani 1 d . .
C132 C 0.40500(17) 0.5577(5) 0.56273(19) 0.0361(9) Uani 1 d . .
H132 H 0.3955 0.6209 0.5891 0.043 Uiso 1 calc . .
C133 C 0.37047(19) 0.5350(6) 0.5108(2) 0.0438(11) Uani 1 d . .
H133 H 0.3378 0.5856 0.5013 0.053 Uiso 1 calc . .
C134 C 0.3829(2) 0.4386(6) 0.47212(19) 0.0439(11) Uani 1 d . .
H134 H 0.3587 0.4211 0.4366 0.053 Uiso 1 calc . .
C135 C 0.4312(2) 0.3685(6) 0.48617(19) 0.0450(12) Uani 1 d . .
H135 H 0.4399 0.301 0.4603 0.054 Uiso 1 calc . .
C136 C 0.46679(17) 0.3966(5) 0.53782(17) 0.0349(9) Uani 1 d . .
H136 H 0.5003 0.3524 0.5464 0.042 Uiso 1 calc . .
C211 C 0.62566(17) 0.9799(5) 0.90080(18) 0.0291(9) Uani 1 d . .
C212 C 0.66472(16) 0.8771(5) 0.89659(18) 0.0350(9) Uani 1 d . .
H212 H 0.6572 0.7969 0.8685 0.042 Uiso 1 calc . .
C213 C 0.71401(17) 0.8907(6) 0.9327(2) 0.0391(10) Uani 1 d . .
H213 H 0.74 0.8183 0.9302 0.047 Uiso 1 calc . .
C214 C 0.72534(19) 1.0109(6) 0.9727(2) 0.0414(11) Uani 1 d . .
H214 H 0.7591 1.0203 0.9977 0.05 Uiso 1 calc . .
C215 C 0.68802(16) 1.1162(5) 0.97624(18) 0.0367(10) Uani 1 d . .
H215 H 0.6964 1.2001 1.003 0.044 Uiso 1 calc . .
C216 C 0.63796(16) 1.1012(5) 0.94092(17) 0.0313(9) Uani 1 d . .
H216 H 0.6122 1.1734 0.9441 0.038 Uiso 1 calc . .
C21 C 0.57221(16) 0.9534(5) 0.86351(17) 0.0288(8) Uani 1 d . .
O21 O 0.56762(10) 0.8916(3) 0.81661(11) 0.0308(6) Uani 1 d . .
C22 C 0.53124(18) 0.9911(5) 0.88294(19) 0.0301(10) Uani 1 d . .
H22 H 0.5391 1.0379 0.9187 0.036 Uiso 1 calc . .
C23 C 0.47975(17) 0.9650(5) 0.85350(18) 0.0278(9) Uani 1 d . .
O23 O 0.46499(10) 0.9124(3) 0.80376(11) 0.0314(6) Uani 1 d . .
C231 C 0.43771(17) 0.9963(5) 0.87858(19) 0.0304(9) Uani 1 d . .
C232 C 0.38763(17) 0.9616(5) 0.8466(2) 0.0368(10) Uani 1 d . .
H232 H 0.381 0.9222 0.8099 0.044 Uiso 1 calc . .
C233 C 0.34723(19) 0.9841(6) 0.8677(2) 0.0424(11) Uani 1 d . .
H233 H 0.3132 0.9581 0.8459 0.051 Uiso 1 calc . .
C234 C 0.35684(19) 1.0448(6) 0.9208(2) 0.0426(11) Uani 1 d . .
H234 H 0.3293 1.0618 0.9353 0.051 Uiso 1 calc . .
C235 C 0.40632(18) 1.0806(6) 0.95260(19) 0.0385(10) Uani 1 d . .
H235 H 0.4128 1.1229 0.9889 0.046 Uiso 1 calc . .
C236 C 0.44678(17) 1.0551(5) 0.93187(18) 0.0344(9) Uani 1 d . .
H236 H 0.4809 1.0781 0.9543 0.041 Uiso 1 calc . .
O1 O 0.61133(15) 0.3223(5) 0.81597(18) 0.0605(10) Uani 1 d . .
C1 C 0.6632(3) 0.2861(7) 0.8234(3) 0.0594(16) Uani 1 d . .
H1A H 0.6698 0.2958 0.7874 0.071 Uiso 1 calc . .
H1B H 0.6702 0.1732 0.8362 0.071 Uiso 1 calc . .
C2 C 0.6990(2) 0.3973(9) 0.8650(3) 0.0690(17) Uani 1 d . .
H2A H 0.6982 0.5046 0.8486 0.104 Uiso 1 calc . .
H2B H 0.734 0.3542 0.8753 0.104 Uiso 1 calc . .
H2C H 0.6881 0.4052 0.898 0.104 Uiso 1 calc . .
H1O H 0.604(2) 0.423(7) 0.801(2) 0.052(15) Uiso 1 d . .



#----------------------------------------------------------------------------#
#                   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
Nd1 O23 2.389(3) 2_656 ?
Nd1 O23 2.389(3) . ?
Nd1 O13 2.405(3) 2_656 ?
Nd1 O13 2.405(3) . ?
Nd1 O21 2.441(3) . ?
Nd1 O21 2.441(3) 2_656 ?
Nd1 O11 2.458(3) 2_656 ?
Nd1 O11 2.458(3) . ?
Cs1 O1 3.085(4) 2_656 ?
Cs1 O1 3.085(4) . ?
Cs1 O23 3.255(3) 2_646 ?
Cs1 O23 3.255(3) 1_545 ?
Cs1 O13 3.365(3) 2_656 ?
Cs1 O13 3.365(3) . ?
Cs1 O21 3.501(3) 2_646 ?
Cs1 O21 3.501(3) 1_545 ?
Cs1 O11 3.605(3) 2_656 ?
Cs1 O11 3.605(3) . ?
C111 C116 1.395(6) . ?
C111 C112 1.397(6) . ?
C111 C11 1.492(6) . ?
C112 C113 1.378(7) . ?
C112 H112 0.95 . ?
C113 C114 1.382(7) . ?
C113 H113 0.95 . ?
C114 C115 1.373(7) . ?
C114 H114 0.95 . ?
C115 C116 1.384(6) . ?
C115 H115 0.95 . ?
C116 H116 0.95 . ?
C11 O11 1.278(5) . ?
C11 C12 1.403(6) . ?
C12 C13 1.396(7) . ?
C12 H12 0.95 . ?
C13 O13 1.279(5) . ?
C13 C131 1.496(6) . ?
C131 C136 1.390(6) . ?
C131 C132 1.395(6) . ?
C132 C133 1.376(7) . ?
C132 H132 0.95 . ?
C133 C134 1.391(8) . ?
C133 H133 0.95 . ?
C134 C135 1.388(8) . ?
C134 H134 0.95 . ?
C135 C136 1.389(6) . ?
C135 H135 0.95 . ?
C136 H136 0.95 . ?
C211 C216 1.397(6) . ?
C211 C212 1.400(6) . ?
C211 C21 1.493(6) . ?
C212 C213 1.381(6) . ?
C212 H212 0.95 . ?
C213 C214 1.387(7) . ?
C213 H213 0.95 . ?
C214 C215 1.371(7) . ?
C214 H214 0.95 . ?
C215 C216 1.392(6) . ?
C215 H215 0.95 . ?
C216 H216 0.95 . ?
C21 O21 1.268(5) . ?
C21 C22 1.399(6) . ?
O21 Cs1 3.501(3) 1_565 ?
C22 C23 1.394(6) . ?
C22 H22 0.95 . ?
C23 O23 1.278(5) . ?
C23 C231 1.507(6) . ?
O23 Cs1 3.255(3) 1_565 ?
C231 C236 1.388(6) . ?
C231 C232 1.391(7) . ?
C232 C233 1.389(7) . ?
C232 H232 0.95 . ?
C233 C234 1.388(7) . ?
C233 H233 0.95 . ?
C234 C235 1.378(7) . ?
C234 H234 0.95 . ?
C235 C236 1.388(6) . ?
C235 H235 0.95 . ?
C236 H236 0.95 . ?
O1 C1 1.410(7) . ?
O1 H1O 0.92(6) . ?
C1 C2 1.511(9) . ?
C1 H1A 0.99 . ?
C1 H1B 0.99 . ?
C2 H2A 0.98 . ?
C2 H2B 0.98 . ?
C2 H2C 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
O23 Nd1 O23 105.64(14) 2_656 . ?
O23 Nd1 O13 138.80(10) 2_656 2_656 ?
O23 Nd1 O13 88.50(10) . 2_656 ?
O23 Nd1 O13 88.50(10) 2_656 . ?
O23 Nd1 O13 138.80(10) . . ?
O13 Nd1 O13 106.13(14) 2_656 . ?
O23 Nd1 O21 74.17(10) 2_656 . ?
O23 Nd1 O21 69.11(9) . . ?
O13 Nd1 O21 75.42(10) 2_656 . ?
O13 Nd1 O21 151.36(10) . . ?
O23 Nd1 O21 69.11(9) 2_656 2_656 ?
O23 Nd1 O21 74.17(9) . 2_656 ?
O13 Nd1 O21 151.36(10) 2_656 2_656 ?
O13 Nd1 O21 75.41(10) . 2_656 ?
O21 Nd1 O21 117.24(13) . 2_656 ?
O23 Nd1 O11 150.60(9) 2_656 2_656 ?
O23 Nd1 O11 75.90(9) . 2_656 ?
O13 Nd1 O11 69.92(9) 2_656 2_656 ?
O13 Nd1 O11 73.70(10) . 2_656 ?
O21 Nd1 O11 130.68(9) . 2_656 ?
O21 Nd1 O11 83.62(9) 2_656 2_656 ?
O23 Nd1 O11 75.90(9) 2_656 . ?
O23 Nd1 O11 150.60(9) . . ?
O13 Nd1 O11 73.70(9) 2_656 . ?
O13 Nd1 O11 69.92(9) . . ?
O21 Nd1 O11 83.63(9) . . ?
O21 Nd1 O11 130.68(9) 2_656 . ?
O11 Nd1 O11 117.44(13) 2_656 . ?
O1 Cs1 O1 151.56(15) 2_656 . ?
O1 Cs1 O23 110.12(9) 2_656 2_646 ?
O1 Cs1 O23 93.12(9) . 2_646 ?
O1 Cs1 O23 93.13(9) 2_656 1_545 ?
O1 Cs1 O23 110.13(9) . 1_545 ?
O23 Cs1 O23 71.56(10) 2_646 1_545 ?
O1 Cs1 O13 97.80(9) 2_656 2_656 ?
O1 Cs1 O13 57.39(9) . 2_656 ?
O23 Cs1 O13 150.46(7) 2_646 2_656 ?
O23 Cs1 O13 117.49(7) 1_545 2_656 ?
O1 Cs1 O13 57.39(9) 2_656 . ?
O1 Cs1 O13 97.80(9) . . ?
O23 Cs1 O13 117.49(7) 2_646 . ?
O23 Cs1 O13 150.46(7) 1_545 . ?
O13 Cs1 O13 69.69(10) 2_656 . ?
O1 Cs1 O21 69.48(9) 2_656 2_646 ?
O1 Cs1 O21 138.18(9) . 2_646 ?
O23 Cs1 O21 47.68(7) 2_646 2_646 ?
O23 Cs1 O21 50.92(6) 1_545 2_646 ?
O13 Cs1 O21 160.21(7) 2_656 2_646 ?
O13 Cs1 O21 112.20(7) . 2_646 ?
O1 Cs1 O21 138.18(9) 2_656 1_545 ?
O1 Cs1 O21 69.48(9) . 1_545 ?
O23 Cs1 O21 50.92(6) 2_646 1_545 ?
O23 Cs1 O21 47.68(7) 1_545 1_545 ?
O13 Cs1 O21 112.20(6) 2_656 1_545 ?
O13 Cs1 O21 160.21(7) . 1_545 ?
O21 Cs1 O21 73.08(9) 2_646 1_545 ?
O1 Cs1 O11 50.85(9) 2_656 2_656 ?
O1 Cs1 O11 103.42(9) . 2_656 ?
O23 Cs1 O11 159.75(6) 2_646 2_656 ?
O23 Cs1 O11 112.36(7) 1_545 2_656 ?
O13 Cs1 O11 46.98(7) 2_656 2_656 ?
O13 Cs1 O11 49.33(6) . 2_656 ?
O21 Cs1 O11 118.14(6) 2_646 2_656 ?
O21 Cs1 O11 146.55(6) 1_545 2_656 ?
O1 Cs1 O11 103.42(9) 2_656 . ?
O1 Cs1 O11 50.85(9) . . ?
O23 Cs1 O11 112.36(7) 2_646 . ?
O23 Cs1 O11 159.75(6) 1_545 . ?
O13 Cs1 O11 49.33(6) 2_656 . ?
O13 Cs1 O11 46.98(7) . . ?
O21 Cs1 O11 146.55(6) 2_646 . ?
O21 Cs1 O11 118.14(6) 1_545 . ?
O11 Cs1 O11 71.27(9) 2_656 . ?
C116 C111 C112 118.4(4) . . ?
C116 C111 C11 122.0(4) . . ?
C112 C111 C11 119.5(4) . . ?
C113 C112 C111 120.7(4) . . ?
C113 C112 H112 119.7 . . ?
C111 C112 H112 119.7 . . ?
C112 C113 C114 120.1(4) . . ?
C112 C113 H113 119.9 . . ?
C114 C113 H113 119.9 . . ?
C115 C114 C113 119.9(5) . . ?
C115 C114 H114 120 . . ?
C113 C114 H114 120 . . ?
C114 C115 C116 120.5(4) . . ?
C114 C115 H115 119.7 . . ?
C116 C115 H115 119.7 . . ?
C115 C116 C111 120.3(4) . . ?
C115 C116 H116 119.9 . . ?
C111 C116 H116 119.9 . . ?
O11 C11 C12 124.4(4) . . ?
O11 C11 C111 117.5(4) . . ?
C12 C11 C111 118.1(4) . . ?
C11 O11 Nd1 130.7(3) . . ?
C11 O11 Cs1 94.8(2) . . ?
Nd1 O11 Cs1 85.65(8) . . ?
C13 C12 C11 125.6(4) . . ?
C13 C12 H12 117.2 . . ?
C11 C12 H12 117.2 . . ?
O13 C13 C12 123.3(4) . . ?
O13 C13 C131 116.7(4) . . ?
C12 C13 C131 120.0(4) . . ?
C13 O13 Nd1 132.5(3) . . ?
C13 O13 Cs1 97.9(2) . . ?
Nd1 O13 Cs1 92.09(9) . . ?
C136 C131 C132 118.7(4) . . ?
C136 C131 C13 122.9(4) . . ?
C132 C131 C13 118.3(4) . . ?
C133 C132 C131 120.7(5) . . ?
C133 C132 H132 119.7 . . ?
C131 C132 H132 119.7 . . ?
C132 C133 C134 120.6(5) . . ?
C132 C133 H133 119.7 . . ?
C134 C133 H133 119.7 . . ?
C135 C134 C133 119.0(4) . . ?
C135 C134 H134 120.5 . . ?
C133 C134 H134 120.5 . . ?
C136 C135 C134 120.4(5) . . ?
C136 C135 H135 119.8 . . ?
C134 C135 H135 119.8 . . ?
C135 C136 C131 120.5(4) . . ?
C135 C136 H136 119.8 . . ?
C131 C136 H136 119.8 . . ?
C216 C211 C212 118.6(4) . . ?
C216 C211 C21 122.3(4) . . ?
C212 C211 C21 119.1(4) . . ?
C213 C212 C211 120.9(4) . . ?
C213 C212 H212 119.5 . . ?
C211 C212 H212 119.5 . . ?
C212 C213 C214 119.6(4) . . ?
C212 C213 H213 120.2 . . ?
C214 C213 H213 120.2 . . ?
C215 C214 C213 120.4(4) . . ?
C215 C214 H214 119.8 . . ?
C213 C214 H214 119.8 . . ?
C214 C215 C216 120.5(4) . . ?
C214 C215 H215 119.7 . . ?
C216 C215 H215 119.7 . . ?
C215 C216 C211 119.9(4) . . ?
C215 C216 H216 120 . . ?
C211 C216 H216 120 . . ?
O21 C21 C22 124.7(4) . . ?
O21 C21 C211 116.4(4) . . ?
C22 C21 C211 118.8(4) . . ?
O21 C21 Cs1 69.5(2) . 1_565 ?
C22 C21 Cs1 81.1(3) . 1_565 ?
C21 O21 Nd1 133.8(3) . . ?
C21 O21 Cs1 90.7(2) . 1_565 ?
Nd1 O21 Cs1 84.85(8) . 1_565 ?
C23 C22 C21 124.6(4) . . ?
C23 C22 H22 117.7 . . ?
C21 C22 H22 117.7 . . ?
Cs1 C22 H22 124.2 1_565 . ?
O23 C23 C22 122.5(4) . . ?
O23 C23 C231 115.5(4) . . ?
C22 C23 C231 121.9(4) . . ?
C23 O23 Nd1 135.5(3) . . ?
C23 O23 Cs1 95.5(2) . 1_565 ?
Nd1 O23 Cs1 91.40(9) . 1_565 ?
C236 C231 C232 119.0(4) . . ?
C236 C231 C23 123.2(4) . . ?
C232 C231 C23 117.7(4) . . ?
C233 C232 C231 120.6(5) . . ?
C233 C232 H232 119.7 . . ?
C231 C232 H232 119.7 . . ?
C234 C233 C232 119.6(5) . . ?
C234 C233 H233 120.2 . . ?
C232 C233 H233 120.2 . . ?
C235 C234 C233 120.0(4) . . ?
C235 C234 H234 120 . . ?
C233 C234 H234 120 . . ?
C234 C235 C236 120.3(4) . . ?
C234 C235 H235 119.8 . . ?
C236 C235 H235 119.8 . . ?
C231 C236 C235 120.3(4) . . ?
C231 C236 H236 119.8 . . ?
C235 C236 H236 119.8 . . ?
C1 O1 Cs1 143.9(4) . . ?
C1 O1 H1O 110(4) . . ?
Cs1 O1 H1O 86(4) . . ?
O1 C1 C2 111.9(5) . . ?
O1 C1 H1A 109.2 . . ?
C2 C1 H1A 109.2 . . ?
O1 C1 H1B 109.2 . . ?
C2 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 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 H1O O11 0.92(6) 2.06(6) 2.911(5) 155(5) .

####################################################################### 
# 
# 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_mxm157la
_database_code_depnum_ccdc_archive 'CCDC 1829215'
_audit_update_record             
;
2018-03-13 deposited with the CCDC.
2018-07-20 downloaded from the CCDC.
;

_vrf_PLAT420_mxm157la            
;
PROBLEM:  D-H Without Acceptor        O1     -   H1BO   ..     Please Check     
          
RESPONSE: Water molecule hydrogen atoms were located and refined with geometries
restrained to ideal values. Ethanol OH hydrogen atoms were added at 
calculated positions and refined with geometries constrained to ideal values. 
;


_audit_creation_date             2015-06-19T08:31:43-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_sum            'C76 H68 O10.50 Yb'
_chemical_formula_moiety         'C75 H65 O10 Yb, 0.5(C2 H6 O)'
_chemical_formula_weight         1322.34

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.5065(12)
_cell_length_b                   22.8219(3)
_cell_length_c                   26.2567(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.116(2)
_cell_angle_gamma                90
_cell_volume                     6295.8(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    16288
_cell_measurement_theta_min      2.538
_cell_measurement_theta_max      67.15

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

_exptl_crystal_description       needle
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.038
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_F_000             2712
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.024
0 0 -1 0.0142
0 1 1 0.0172
0 -1 -1 0.0241
0 -1 0 0.0282
0 1 0 0.0111
1 0 0 0.1545
-1 0 0 0.152


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

_exptl_absorpt_coefficient_mu    3.245
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
         CrysAlisPro, Oxford Diffraction Ltd.

;
_exptl_absorpt_correction_T_min  0.588
_exptl_absorpt_correction_T_max  0.898

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

_diffrn_source                   'sealed X-ray tube'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4738
_diffrn_orient_matrix_ub_11      0.1217537
_diffrn_orient_matrix_ub_12      -0.0358659
_diffrn_orient_matrix_ub_13      -0.0099478
_diffrn_orient_matrix_ub_21      0.0404771
_diffrn_orient_matrix_ub_22      0.0441402
_diffrn_orient_matrix_ub_23      -0.0413671
_diffrn_orient_matrix_ub_31      0.0710243
_diffrn_orient_matrix_ub_32      0.0363682
_diffrn_orient_matrix_ub_33      0.0403836
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0839
_diffrn_reflns_av_unetI/netI     0.1168
_diffrn_reflns_number            66086
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.565
_diffrn_reflns_theta_max         67.474
_diffrn_reflns_theta_full        67.474
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_reflns_number_total             11254
_reflns_number_gt                8726
_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-97 (Sheldrick, 2008)'
_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   mixed

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

_refine_special_details          
;
The solvent was modelled as an ethanol molecule disordered about a 
crystallographic inversion centre. Geometries were restrained to ideal values.
Water molecule hydrogen atoms were located and refined with geometries
restrained to ideal values.All remaining hydrogen atoms were added at 
calculated positions and refined by use of riding models with isotropic
 displacement parameters based on those of the parent atoms. 

;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0644P)²+5.5177P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         11254
_refine_ls_number_parameters     820
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0486
_refine_ls_wR_factor_ref         0.1249
_refine_ls_wR_factor_gt          0.1117
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.673
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.11

#----------------------------------------------------------------------------#
#                   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 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -7.2108 4.4329 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.59656(2) 0.36752(2) 0.51386(2) 0.02620(9) Uani 1 d . .
C11 C 0.4979(4) 0.4900(2) 0.59374(16) 0.0284(9) Uani 1 d . .
O11 O 0.6787(3) 0.44734(14) 0.55482(11) 0.0295(7) Uani 1 d . .
C110 C 0.6300(4) 0.4887(2) 0.57986(15) 0.0295(10) Uani 1 d . .
C111 C 0.7197(4) 0.5374(2) 0.59241(15) 0.0275(9) Uani 1 d . .
C112 C 0.8490(4) 0.5251(2) 0.59655(18) 0.0349(11) Uani 1 d . .
H112 H 0.8769 0.4856 0.5954 0.042 Uiso 1 calc . .
C113 C 0.9375(5) 0.5693(2) 0.60233(19) 0.0389(11) Uani 1 d . .
H113 H 1.0252 0.5598 0.6053 0.047 Uiso 1 calc . .
C114 C 0.9001(5) 0.6275(2) 0.60386(17) 0.0348(10) Uani 1 d . .
C115 C 0.7709(4) 0.6400(2) 0.59959(17) 0.0324(10) Uani 1 d . .
H115 H 0.7435 0.6797 0.6001 0.039 Uiso 1 calc . .
C116 C 0.6818(4) 0.5960(2) 0.59464(16) 0.0308(10) Uani 1 d . .
H116 H 0.5939 0.6056 0.5927 0.037 Uiso 1 calc . .
C117 C 0.9958(5) 0.6758(3) 0.6094(2) 0.0436(12) Uani 1 d . .
H11A H 1.0197 0.6798 0.6453 0.065 Uiso 1 calc . .
H11B H 0.9587 0.7126 0.5973 0.065 Uiso 1 calc . .
H11C H 1.0716 0.6665 0.5893 0.065 Uiso 1 calc . .
C120 C 0.4109(4) 0.4546(2) 0.56620(16) 0.0279(9) Uani 1 d . .
O12 O 0.4396(3) 0.43065(14) 0.52387(11) 0.0292(7) Uani 1 d . .
C121 C 0.2808(4) 0.4395(2) 0.58544(18) 0.0310(10) Uani 1 d . .
C122 C 0.1876(5) 0.4232(2) 0.55061(19) 0.0365(11) Uani 1 d . .
H122 H 0.2041 0.4268 0.5152 0.044 Uiso 1 calc . .
C123 C 0.0712(5) 0.4019(2) 0.5665(2) 0.0408(12) Uani 1 d . .
H123 H 0.0083 0.3919 0.542 0.049 Uiso 1 calc . .
C124 C 0.0452(5) 0.3951(2) 0.6180(2) 0.0408(12) Uani 1 d . .
C125 C 0.1378(5) 0.4117(2) 0.6533(2) 0.0403(12) Uani 1 d . .
H125 H 0.1212 0.4079 0.6887 0.048 Uiso 1 calc . .
C126 C 0.2537(4) 0.4335(2) 0.63720(19) 0.0358(11) Uani 1 d . .
H126 H 0.3158 0.4445 0.6617 0.043 Uiso 1 calc . .
C127 C -0.0798(5) 0.3691(3) 0.6359(2) 0.0483(13) Uani 1 d . .
H12A H -0.1487 0.3821 0.6134 0.072 Uiso 1 calc . .
H12B H -0.0972 0.3821 0.6708 0.072 Uiso 1 calc . .
H12C H -0.0743 0.3262 0.6351 0.072 Uiso 1 calc . .
O13 O 0.3550(3) 0.55868(14) 0.63176(11) 0.0303(7) Uani 1 d . .
C130 C 0.4517(4) 0.5283(2) 0.63581(16) 0.0281(9) Uani 1 d . .
C131 C 0.5207(4) 0.5268(2) 0.68526(16) 0.0277(9) Uani 1 d . .
C132 C 0.5940(4) 0.4796(2) 0.70018(17) 0.0339(10) Uani 1 d . .
H132 H 0.6059 0.4476 0.6775 0.041 Uiso 1 calc . .
C133 C 0.6500(5) 0.4786(2) 0.74785(18) 0.0361(11) Uani 1 d . .
H133 H 0.6992 0.4456 0.7577 0.043 Uiso 1 calc . .
C134 C 0.6356(5) 0.5254(2) 0.78194(18) 0.0367(11) Uani 1 d . .
C135 C 0.5607(5) 0.5719(2) 0.76665(17) 0.0351(11) Uani 1 d . .
H135 H 0.5481 0.6038 0.7894 0.042 Uiso 1 calc . .
C136 C 0.5036(4) 0.5735(2) 0.71928(17) 0.0320(10) Uani 1 d . .
H136 H 0.4528 0.6062 0.7097 0.038 Uiso 1 calc . .
C137 C 0.6978(6) 0.5238(3) 0.83363(19) 0.0472(13) Uani 1 d . .
H13A H 0.7879 0.5343 0.8304 0.071 Uiso 1 calc . .
H13B H 0.6906 0.4843 0.848 0.071 Uiso 1 calc . .
H13C H 0.6554 0.5519 0.8562 0.071 Uiso 1 calc . .
C21 C 0.6958(4) 0.2555(2) 0.60788(16) 0.0297(10) Uani 1 d . .
O21 O 0.5771(3) 0.34350(14) 0.59651(11) 0.0298(7) Uani 1 d . .
C210 C 0.6188(4) 0.3036(2) 0.62507(16) 0.0287(10) Uani 1 d . .
C211 C 0.5853(4) 0.3101(2) 0.68037(17) 0.0297(10) Uani 1 d . .
C212 C 0.4627(4) 0.3269(2) 0.69318(17) 0.0328(10) Uani 1 d . .
H212 H 0.4008 0.3326 0.6672 0.039 Uiso 1 calc . .
C213 C 0.4300(5) 0.3356(2) 0.74380(17) 0.0363(11) Uani 1 d . .
H213 H 0.3449 0.3456 0.7523 0.044 Uiso 1 calc . .
C214 C 0.5204(5) 0.3298(2) 0.78226(18) 0.0369(11) Uani 1 d . .
C215 C 0.6430(5) 0.3142(2) 0.76883(18) 0.0374(11) Uani 1 d . .
H215 H 0.7059 0.31 0.7946 0.045 Uiso 1 calc . .
C216 C 0.6756(4) 0.3047(2) 0.71835(17) 0.0335(10) Uani 1 d . .
H216 H 0.7606 0.2944 0.7099 0.04 Uiso 1 calc . .
C217 C 0.4851(6) 0.3405(3) 0.83743(19) 0.0500(14) Uani 1 d . .
H21A H 0.5519 0.3247 0.8596 0.075 Uiso 1 calc . .
H21B H 0.4042 0.321 0.845 0.075 Uiso 1 calc . .
H21C H 0.4765 0.3827 0.8434 0.075 Uiso 1 calc . .
O22 O 0.7439(3) 0.30198(14) 0.52935(11) 0.0316(7) Uani 1 d . .
C220 C 0.7495(4) 0.2574(2) 0.55788(17) 0.0311(10) Uani 1 d . .
C221 C 0.8176(4) 0.2063(2) 0.53491(16) 0.0316(10) Uani 1 d . .
C222 C 0.9155(5) 0.2183(2) 0.50039(17) 0.0345(11) Uani 1 d . .
H222 H 0.938 0.2578 0.4934 0.041 Uiso 1 calc . .
C223 C 0.9804(5) 0.1730(2) 0.47622(17) 0.0379(11) Uani 1 d . .
H223 H 1.0488 0.1819 0.4539 0.045 Uiso 1 calc . .
C224 C 0.9470(5) 0.1157(2) 0.48418(17) 0.0397(12) Uani 1 d . .
C225 C 0.8464(5) 0.1038(2) 0.51713(19) 0.0417(12) Uani 1 d . .
H225 H 0.8211 0.0643 0.5223 0.05 Uiso 1 calc . .
C226 C 0.7824(5) 0.1479(2) 0.54250(18) 0.0369(11) Uani 1 d . .
H226 H 0.7147 0.1386 0.565 0.044 Uiso 1 calc . .
C227 C 1.0202(6) 0.0669(3) 0.4585(2) 0.0517(15) Uani 1 d . .
H22A H 1.0738 0.0833 0.4316 0.077 Uiso 1 calc . .
H22B H 0.9603 0.0387 0.4437 0.077 Uiso 1 calc . .
H22C H 1.074 0.047 0.4837 0.077 Uiso 1 calc . .
O23 O 0.8487(3) 0.19730(16) 0.65051(12) 0.0371(8) Uani 1 d . .
C230 C 0.7362(4) 0.2095(2) 0.64466(16) 0.0297(10) Uani 1 d . .
C231 C 0.6375(4) 0.1778(2) 0.67514(17) 0.0311(10) Uani 1 d . .
C232 C 0.5139(5) 0.1690(2) 0.65825(19) 0.0374(11) Uani 1 d . .
H232 H 0.4882 0.1844 0.6262 0.045 Uiso 1 calc . .
C233 C 0.4271(5) 0.1379(2) 0.68747(19) 0.0386(11) Uani 1 d . .
H233 H 0.3434 0.1318 0.6748 0.046 Uiso 1 calc . .
C234 C 0.4608(5) 0.1153(2) 0.73544(19) 0.0389(11) Uani 1 d . .
C235 C 0.5849(5) 0.1248(2) 0.75201(18) 0.0382(11) Uani 1 d . .
H235 H 0.6103 0.1103 0.7844 0.046 Uiso 1 calc . .
C236 C 0.6719(5) 0.1548(2) 0.72269(17) 0.0361(11) Uani 1 d . .
H236 H 0.7564 0.1599 0.7349 0.043 Uiso 1 calc . .
C237 C 0.3645(6) 0.0838(3) 0.7683(2) 0.0512(14) Uani 1 d . .
H23A H 0.3905 0.0429 0.7726 0.077 Uiso 1 calc . .
H23B H 0.2808 0.0852 0.7518 0.077 Uiso 1 calc . .
H23C H 0.3599 0.1029 0.8017 0.077 Uiso 1 calc . .
C31 C 0.4469(4) 0.2451(2) 0.44087(17) 0.0300(10) Uani 1 d . .
O31 O 0.4369(3) 0.30311(14) 0.51498(12) 0.0332(7) Uani 1 d . .
C310 C 0.4065(4) 0.2573(2) 0.49108(17) 0.0315(10) Uani 1 d . .
C311 C 0.3247(4) 0.2155(2) 0.52069(17) 0.0329(10) Uani 1 d . .
C312 C 0.2271(5) 0.2388(2) 0.55095(17) 0.0363(11) Uani 1 d . .
H312 H 0.214 0.28 0.552 0.044 Uiso 1 calc . .
C313 C 0.1505(5) 0.2023(2) 0.57901(17) 0.0374(11) Uani 1 d . .
H313 H 0.0822 0.2184 0.5981 0.045 Uiso 1 calc . .
C314 C 0.1713(5) 0.1422(2) 0.57991(17) 0.0389(12) Uani 1 d . .
C315 C 0.2710(5) 0.1199(2) 0.55091(19) 0.0433(13) Uani 1 d . .
H315 H 0.2875 0.079 0.5515 0.052 Uiso 1 calc . .
C316 C 0.3474(5) 0.1563(2) 0.52089(19) 0.0394(11) Uani 1 d . .
H316 H 0.4141 0.1402 0.5009 0.047 Uiso 1 calc . .
C317 C 0.0872(5) 0.1027(3) 0.6115(2) 0.0467(13) Uani 1 d . .
H31A H 0.0708 0.0663 0.5928 0.07 Uiso 1 calc . .
H31B H 0.0064 0.1226 0.6184 0.07 Uiso 1 calc . .
H31C H 0.13 0.0936 0.6438 0.07 Uiso 1 calc . .
O32 O 0.5872(3) 0.32656(14) 0.43678(10) 0.0292(7) Uani 1 d . .
C320 C 0.5310(4) 0.2838(2) 0.41557(16) 0.0287(10) Uani 1 d . .
C321 C 0.5582(4) 0.2762(2) 0.36014(16) 0.0297(10) Uani 1 d . .
C322 C 0.6848(4) 0.2804(2) 0.34359(17) 0.0330(10) Uani 1 d . .
H322 H 0.7506 0.2882 0.3675 0.04 Uiso 1 calc . .
C323 C 0.7144(5) 0.2732(2) 0.29294(18) 0.0375(11) Uani 1 d . .
H323 H 0.8009 0.2748 0.2826 0.045 Uiso 1 calc . .
C324 C 0.6202(5) 0.2639(2) 0.25671(17) 0.0345(10) Uani 1 d . .
C325 C 0.4946(5) 0.2620(2) 0.27298(17) 0.0341(10) Uani 1 d . .
H325 H 0.4287 0.2567 0.2486 0.041 Uiso 1 calc . .
C326 C 0.4631(4) 0.2678(2) 0.32400(17) 0.0319(10) Uani 1 d . .
H326 H 0.3766 0.266 0.3342 0.038 Uiso 1 calc . .
C327 C 0.6512(5) 0.2564(3) 0.20128(18) 0.0480(14) Uani 1 d . .
H32A H 0.6524 0.2146 0.1928 0.072 Uiso 1 calc . .
H32B H 0.735 0.2735 0.1943 0.072 Uiso 1 calc . .
H32C H 0.5866 0.2762 0.1806 0.072 Uiso 1 calc . .
O33 O 0.2762(3) 0.18789(16) 0.40739(13) 0.0407(8) Uani 1 d . .
C330 C 0.3915(4) 0.1940(2) 0.41281(17) 0.0335(10) Uani 1 d . .
C331 C 0.4811(5) 0.1494(2) 0.39118(18) 0.0343(10) Uani 1 d . .
C332 C 0.4410(5) 0.1121(2) 0.3525(2) 0.0430(12) Uani 1 d . .
H332 H 0.356 0.1146 0.3403 0.052 Uiso 1 calc . .
C333 C 0.5226(6) 0.0718(3) 0.3318(2) 0.0559(15) Uani 1 d . .
H333 H 0.4936 0.0473 0.3049 0.067 Uiso 1 calc . .
C334 C 0.6476(6) 0.0661(3) 0.3493(3) 0.0539(15) Uani 1 d . .
C335 C 0.6855(5) 0.1017(2) 0.3887(2) 0.0429(12) Uani 1 d . .
H335 H 0.7692 0.0977 0.4021 0.052 Uiso 1 calc . .
C336 C 0.6047(5) 0.1432(2) 0.40948(19) 0.0367(11) Uani 1 d . .
H336 H 0.6339 0.1675 0.4364 0.044 Uiso 1 calc . .
C337 C 0.7384(7) 0.0226(3) 0.3251(3) 0.078(2) Uani 1 d . .
H33A H 0.7552 0.0343 0.2899 0.116 Uiso 1 calc . .
H33B H 0.7001 -0.0166 0.3256 0.116 Uiso 1 calc . .
H33C H 0.8184 0.022 0.3443 0.116 Uiso 1 calc . .
O1 O 0.7366(3) 0.41726(15) 0.46003(12) 0.0332(7) Uani 1 d . .
H1AO H 0.707(5) 0.424(2) 0.4321(11) 0.035(10) Uiso 1 d . .
H1BO H 0.770(5) 0.4478(14) 0.469(2) 0.035(10) Uiso 1 d . .
O2 O 0.3497(11) 0.0189(5) 0.4584(4) 0.087(3) Uani 0.5 d A -1
H2O H 0.3654 0.0529 0.448 0.131 Uiso 0.5 calc A -1
C3 C 0.461(2) -0.0110(12) 0.4648(8) 0.106(7) Uani 0.5 d A -1
H3A H 0.5164 -0.0036 0.435 0.127 Uiso 0.5 calc A -1
H3B H 0.4424 -0.0535 0.4658 0.127 Uiso 0.5 calc A -1
C4 C 0.5327(19) 0.0056(12) 0.5128(7) 0.087(6) Uani 0.5 d A -1
H4A H 0.565 0.0458 0.5096 0.131 Uiso 0.5 calc A -1
H4B H 0.6042 -0.0213 0.5178 0.131 Uiso 0.5 calc A -1
H4C H 0.4753 0.0033 0.5421 0.131 Uiso 0.5 calc A -1



#----------------------------------------------------------------------------#
#                   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 O22 2.190(3) . ?
Yb1 O12 2.206(3) . ?
Yb1 O31 2.231(3) . ?
Yb1 O32 2.231(3) . ?
Yb1 O21 2.248(3) . ?
Yb1 O11 2.284(3) . ?
Yb1 O1 2.336(3) . ?
C11 C120 1.417(6) . ?
C11 C110 1.436(6) . ?
C11 C130 1.490(6) . ?
O11 C110 1.260(5) . ?
C110 C111 1.493(7) . ?
C111 C112 1.391(6) . ?
C111 C116 1.397(7) . ?
C112 C113 1.381(7) . ?
C112 H112 0.95 . ?
C113 C114 1.385(7) . ?
C113 H113 0.95 . ?
C114 C115 1.392(7) . ?
C114 C117 1.499(7) . ?
C115 C116 1.379(7) . ?
C115 H115 0.95 . ?
C116 H116 0.95 . ?
C117 H11A 0.98 . ?
C117 H11B 0.98 . ?
C117 H11C 0.98 . ?
C120 O12 1.275(5) . ?
C120 C121 1.499(6) . ?
C121 C122 1.389(7) . ?
C121 C126 1.396(7) . ?
C122 C123 1.382(7) . ?
C122 H122 0.95 . ?
C123 C124 1.387(8) . ?
C123 H123 0.95 . ?
C124 C125 1.395(8) . ?
C124 C127 1.517(7) . ?
C125 C126 1.382(7) . ?
C125 H125 0.95 . ?
C126 H126 0.95 . ?
C127 H12A 0.98 . ?
C127 H12B 0.98 . ?
C127 H12C 0.98 . ?
O13 C130 1.235(5) . ?
C130 C131 1.486(6) . ?
C131 C132 1.381(7) . ?
C131 C136 1.403(7) . ?
C132 C133 1.382(7) . ?
C132 H132 0.95 . ?
C133 C134 1.401(7) . ?
C133 H133 0.95 . ?
C134 C135 1.381(7) . ?
C134 C137 1.506(7) . ?
C135 C136 1.380(7) . ?
C135 H135 0.95 . ?
C136 H136 0.95 . ?
C137 H13A 0.98 . ?
C137 H13B 0.98 . ?
C137 H13C 0.98 . ?
C21 C220 1.431(6) . ?
C21 C210 1.437(7) . ?
C21 C230 1.489(6) . ?
O21 C210 1.257(5) . ?
C210 C211 1.502(6) . ?
C211 C216 1.380(7) . ?
C211 C212 1.387(7) . ?
C212 C213 1.388(6) . ?
C212 H212 0.95 . ?
C213 C214 1.391(7) . ?
C213 H213 0.95 . ?
C214 C215 1.382(7) . ?
C214 C217 1.516(7) . ?
C215 C216 1.387(7) . ?
C215 H215 0.95 . ?
C216 H216 0.95 . ?
C217 H21A 0.98 . ?
C217 H21B 0.98 . ?
C217 H21C 0.98 . ?
O22 C220 1.266(6) . ?
C220 C221 1.495(7) . ?
C221 C226 1.397(7) . ?
C221 C222 1.400(7) . ?
C222 C223 1.392(7) . ?
C222 H222 0.95 . ?
C223 C224 1.371(8) . ?
C223 H223 0.95 . ?
C224 C225 1.394(8) . ?
C224 C227 1.512(7) . ?
C225 C226 1.383(7) . ?
C225 H225 0.95 . ?
C226 H226 0.95 . ?
C227 H22A 0.98 . ?
C227 H22B 0.98 . ?
C227 H22C 0.98 . ?
O23 C230 1.224(6) . ?
C230 C231 1.497(7) . ?
C231 C232 1.386(7) . ?
C231 C236 1.401(7) . ?
C232 C233 1.387(7) . ?
C232 H232 0.95 . ?
C233 C234 1.406(7) . ?
C233 H233 0.95 . ?
C234 C235 1.391(8) . ?
C234 C237 1.512(7) . ?
C235 C236 1.379(7) . ?
C235 H235 0.95 . ?
C236 H236 0.95 . ?
C237 H23A 0.98 . ?
C237 H23B 0.98 . ?
C237 H23C 0.98 . ?
C31 C310 1.413(6) . ?
C31 C320 1.416(7) . ?
C31 C330 1.497(7) . ?
O31 C310 1.259(6) . ?
C310 C311 1.503(7) . ?
C311 C316 1.372(8) . ?
C311 C312 1.403(7) . ?
C312 C313 1.374(7) . ?
C312 H312 0.95 . ?
C313 C314 1.390(8) . ?
C313 H313 0.95 . ?
C314 C315 1.392(8) . ?
C314 C317 1.511(7) . ?
C315 C316 1.399(8) . ?
C315 H315 0.95 . ?
C316 H316 0.95 . ?
C317 H31A 0.98 . ?
C317 H31B 0.98 . ?
C317 H31C 0.98 . ?
O32 C320 1.268(6) . ?
C320 C321 1.494(6) . ?
C321 C326 1.389(6) . ?
C321 C322 1.404(7) . ?
C322 C323 1.376(7) . ?
C322 H322 0.95 . ?
C323 C324 1.388(7) . ?
C323 H323 0.95 . ?
C324 C325 1.388(7) . ?
C324 C327 1.502(7) . ?
C325 C326 1.387(6) . ?
C325 H325 0.95 . ?
C326 H326 0.95 . ?
C327 H32A 0.98 . ?
C327 H32B 0.98 . ?
C327 H32C 0.98 . ?
O33 C330 1.227(6) . ?
C330 C331 1.499(7) . ?
C331 C332 1.390(7) . ?
C331 C336 1.392(7) . ?
C332 C333 1.371(8) . ?
C332 H332 0.95 . ?
C333 C334 1.397(9) . ?
C333 H333 0.95 . ?
C334 C335 1.374(8) . ?
C334 C337 1.516(9) . ?
C335 C336 1.384(8) . ?
C335 H335 0.95 . ?
C336 H336 0.95 . ?
C337 H33A 0.98 . ?
C337 H33B 0.98 . ?
C337 H33C 0.98 . ?
O1 H1AO 0.809(19) . ?
O1 H1BO 0.82(2) . ?
O2 C3 1.364(16) . ?
O2 H2O 0.84 . ?
C3 C4 1.516(16) . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
C4 H4A 0.98 . ?
C4 H4B 0.98 . ?
C4 H4C 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 Yb1 O12 162.21(11) . . ?
O22 Yb1 O31 94.51(12) . . ?
O12 Yb1 O31 82.31(12) . . ?
O22 Yb1 O32 84.97(11) . . ?
O12 Yb1 O32 110.49(11) . . ?
O31 Yb1 O32 72.79(11) . . ?
O22 Yb1 O21 73.72(11) . . ?
O12 Yb1 O21 88.56(11) . . ?
O31 Yb1 O21 75.92(11) . . ?
O32 Yb1 O21 140.32(12) . . ?
O22 Yb1 O11 101.02(11) . . ?
O12 Yb1 O11 72.84(11) . . ?
O31 Yb1 O11 143.40(11) . . ?
O32 Yb1 O11 141.00(11) . . ?
O21 Yb1 O11 76.99(11) . . ?
O22 Yb1 O1 89.92(12) . . ?
O12 Yb1 O1 103.10(12) . . ?
O31 Yb1 O1 143.38(11) . . ?
O32 Yb1 O1 71.43(11) . . ?
O21 Yb1 O1 139.55(11) . . ?
O11 Yb1 O1 70.10(11) . . ?
C120 C11 C110 118.8(4) . . ?
C120 C11 C130 120.1(4) . . ?
C110 C11 C130 121.1(4) . . ?
C110 O11 Yb1 133.6(3) . . ?
O11 C110 C11 122.8(4) . . ?
O11 C110 C111 114.6(4) . . ?
C11 C110 C111 122.6(4) . . ?
C112 C111 C116 117.9(4) . . ?
C112 C111 C110 118.9(4) . . ?
C116 C111 C110 122.8(4) . . ?
C113 C112 C111 121.3(5) . . ?
C113 C112 H112 119.4 . . ?
C111 C112 H112 119.4 . . ?
C112 C113 C114 120.8(5) . . ?
C112 C113 H113 119.6 . . ?
C114 C113 H113 119.6 . . ?
C113 C114 C115 118.1(4) . . ?
C113 C114 C117 121.1(5) . . ?
C115 C114 C117 120.8(5) . . ?
C116 C115 C114 121.4(5) . . ?
C116 C115 H115 119.3 . . ?
C114 C115 H115 119.3 . . ?
C115 C116 C111 120.5(4) . . ?
C115 C116 H116 119.7 . . ?
C111 C116 H116 119.7 . . ?
C114 C117 H11A 109.5 . . ?
C114 C117 H11B 109.5 . . ?
H11A C117 H11B 109.5 . . ?
C114 C117 H11C 109.5 . . ?
H11A C117 H11C 109.5 . . ?
H11B C117 H11C 109.5 . . ?
O12 C120 C11 122.4(4) . . ?
O12 C120 C121 114.3(4) . . ?
C11 C120 C121 123.1(4) . . ?
C120 O12 Yb1 124.2(3) . . ?
C122 C121 C126 118.0(4) . . ?
C122 C121 C120 118.8(4) . . ?
C126 C121 C120 122.6(4) . . ?
C123 C122 C121 121.2(5) . . ?
C123 C122 H122 119.4 . . ?
C121 C122 H122 119.4 . . ?
C122 C123 C124 120.7(5) . . ?
C122 C123 H123 119.7 . . ?
C124 C123 H123 119.7 . . ?
C123 C124 C125 118.6(5) . . ?
C123 C124 C127 121.2(5) . . ?
C125 C124 C127 120.2(5) . . ?
C126 C125 C124 120.5(5) . . ?
C126 C125 H125 119.7 . . ?
C124 C125 H125 119.7 . . ?
C125 C126 C121 121.0(5) . . ?
C125 C126 H126 119.5 . . ?
C121 C126 H126 119.5 . . ?
C124 C127 H12A 109.5 . . ?
C124 C127 H12B 109.5 . . ?
H12A C127 H12B 109.5 . . ?
C124 C127 H12C 109.5 . . ?
H12A C127 H12C 109.5 . . ?
H12B C127 H12C 109.5 . . ?
O13 C130 C131 119.2(4) . . ?
O13 C130 C11 122.3(4) . . ?
C131 C130 C11 118.4(4) . . ?
C132 C131 C136 119.0(4) . . ?
C132 C131 C130 122.4(4) . . ?
C136 C131 C130 118.4(4) . . ?
C131 C132 C133 120.3(4) . . ?
C131 C132 H132 119.8 . . ?
C133 C132 H132 119.8 . . ?
C132 C133 C134 121.3(5) . . ?
C132 C133 H133 119.3 . . ?
C134 C133 H133 119.3 . . ?
C135 C134 C133 117.5(4) . . ?
C135 C134 C137 121.7(5) . . ?
C133 C134 C137 120.7(5) . . ?
C136 C135 C134 121.9(4) . . ?
C136 C135 H135 119 . . ?
C134 C135 H135 119 . . ?
C135 C136 C131 119.8(4) . . ?
C135 C136 H136 120.1 . . ?
C131 C136 H136 120.1 . . ?
C134 C137 H13A 109.5 . . ?
C134 C137 H13B 109.5 . . ?
H13A C137 H13B 109.5 . . ?
C134 C137 H13C 109.5 . . ?
H13A C137 H13C 109.5 . . ?
H13B C137 H13C 109.5 . . ?
C220 C21 C210 119.3(4) . . ?
C220 C21 C230 120.2(4) . . ?
C210 C21 C230 119.7(4) . . ?
C210 O21 Yb1 136.1(3) . . ?
O21 C210 C21 124.1(4) . . ?
O21 C210 C211 115.1(4) . . ?
C21 C210 C211 120.7(4) . . ?
C216 C211 C212 119.1(4) . . ?
C216 C211 C210 121.9(4) . . ?
C212 C211 C210 118.8(4) . . ?
C211 C212 C213 120.2(4) . . ?
C211 C212 H212 119.9 . . ?
C213 C212 H212 119.9 . . ?
C212 C213 C214 120.8(5) . . ?
C212 C213 H213 119.6 . . ?
C214 C213 H213 119.6 . . ?
C215 C214 C213 118.3(4) . . ?
C215 C214 C217 121.0(5) . . ?
C213 C214 C217 120.7(5) . . ?
C214 C215 C216 121.1(5) . . ?
C214 C215 H215 119.4 . . ?
C216 C215 H215 119.4 . . ?
C211 C216 C215 120.4(5) . . ?
C211 C216 H216 119.8 . . ?
C215 C216 H216 119.8 . . ?
C214 C217 H21A 109.5 . . ?
C214 C217 H21B 109.5 . . ?
H21A C217 H21B 109.5 . . ?
C214 C217 H21C 109.5 . . ?
H21A C217 H21C 109.5 . . ?
H21B C217 H21C 109.5 . . ?
C220 O22 Yb1 133.8(3) . . ?
O22 C220 C21 123.3(4) . . ?
O22 C220 C221 114.2(4) . . ?
C21 C220 C221 122.5(4) . . ?
C226 C221 C222 118.3(4) . . ?
C226 C221 C220 124.0(4) . . ?
C222 C221 C220 117.5(4) . . ?
C223 C222 C221 120.7(5) . . ?
C223 C222 H222 119.6 . . ?
C221 C222 H222 119.6 . . ?
C224 C223 C222 120.9(5) . . ?
C224 C223 H223 119.6 . . ?
C222 C223 H223 119.6 . . ?
C223 C224 C225 118.4(5) . . ?
C223 C224 C227 120.2(5) . . ?
C225 C224 C227 121.4(5) . . ?
C226 C225 C224 121.8(5) . . ?
C226 C225 H225 119.1 . . ?
C224 C225 H225 119.1 . . ?
C225 C226 C221 119.8(5) . . ?
C225 C226 H226 120.1 . . ?
C221 C226 H226 120.1 . . ?
C224 C227 H22A 109.5 . . ?
C224 C227 H22B 109.5 . . ?
H22A C227 H22B 109.5 . . ?
C224 C227 H22C 109.5 . . ?
H22A C227 H22C 109.5 . . ?
H22B C227 H22C 109.5 . . ?
O23 C230 C21 121.0(4) . . ?
O23 C230 C231 119.6(4) . . ?
C21 C230 C231 119.4(4) . . ?
C232 C231 C236 118.1(4) . . ?
C232 C231 C230 123.3(4) . . ?
C236 C231 C230 118.6(4) . . ?
C231 C232 C233 120.9(5) . . ?
C231 C232 H232 119.6 . . ?
C233 C232 H232 119.6 . . ?
C232 C233 C234 121.3(5) . . ?
C232 C233 H233 119.4 . . ?
C234 C233 H233 119.4 . . ?
C235 C234 C233 117.2(5) . . ?
C235 C234 C237 121.6(5) . . ?
C233 C234 C237 121.2(5) . . ?
C236 C235 C234 121.7(4) . . ?
C236 C235 H235 119.1 . . ?
C234 C235 H235 119.2 . . ?
C235 C236 C231 120.9(5) . . ?
C235 C236 H236 119.6 . . ?
C231 C236 H236 119.6 . . ?
C234 C237 H23A 109.5 . . ?
C234 C237 H23B 109.5 . . ?
H23A C237 H23B 109.5 . . ?
C234 C237 H23C 109.5 . . ?
H23A C237 H23C 109.5 . . ?
H23B C237 H23C 109.5 . . ?
C310 C31 C320 120.2(4) . . ?
C310 C31 C330 119.7(4) . . ?
C320 C31 C330 119.9(4) . . ?
C310 O31 Yb1 136.9(3) . . ?
O31 C310 C31 123.5(4) . . ?
O31 C310 C311 114.5(4) . . ?
C31 C310 C311 122.0(4) . . ?
C316 C311 C312 119.9(5) . . ?
C316 C311 C310 121.9(4) . . ?
C312 C311 C310 118.1(4) . . ?
C313 C312 C311 120.2(5) . . ?
C313 C312 H312 119.9 . . ?
C311 C312 H312 119.9 . . ?
C312 C313 C314 121.0(5) . . ?
C312 C313 H313 119.5 . . ?
C314 C313 H313 119.5 . . ?
C313 C314 C315 118.0(5) . . ?
C313 C314 C317 120.4(5) . . ?
C315 C314 C317 121.6(5) . . ?
C314 C315 C316 121.6(5) . . ?
C314 C315 H315 119.2 . . ?
C316 C315 H315 119.2 . . ?
C311 C316 C315 119.1(5) . . ?
C311 C316 H316 120.4 . . ?
C315 C316 H316 120.4 . . ?
C314 C317 H31A 109.5 . . ?
C314 C317 H31B 109.5 . . ?
H31A C317 H31B 109.5 . . ?
C314 C317 H31C 109.5 . . ?
H31A C317 H31C 109.5 . . ?
H31B C317 H31C 109.5 . . ?
C320 O32 Yb1 137.7(3) . . ?
O32 C320 C31 124.3(4) . . ?
O32 C320 C321 115.3(4) . . ?
C31 C320 C321 120.3(4) . . ?
C326 C321 C322 118.6(4) . . ?
C326 C321 C320 122.9(4) . . ?
C322 C321 C320 118.4(4) . . ?
C323 C322 C321 120.5(4) . . ?
C323 C322 H322 119.8 . . ?
C321 C322 H322 119.8 . . ?
C322 C323 C324 121.2(5) . . ?
C322 C323 H323 119.4 . . ?
C324 C323 H323 119.4 . . ?
C325 C324 C323 118.1(4) . . ?
C325 C324 C327 120.2(4) . . ?
C323 C324 C327 121.7(5) . . ?
C326 C325 C324 121.5(4) . . ?
C326 C325 H325 119.2 . . ?
C324 C325 H325 119.2 . . ?
C325 C326 C321 120.0(4) . . ?
C325 C326 H326 120 . . ?
C321 C326 H326 120 . . ?
C324 C327 H32A 109.5 . . ?
C324 C327 H32B 109.5 . . ?
H32A C327 H32B 109.5 . . ?
C324 C327 H32C 109.5 . . ?
H32A C327 H32C 109.5 . . ?
H32B C327 H32C 109.5 . . ?
O33 C330 C31 121.9(5) . . ?
O33 C330 C331 119.9(4) . . ?
C31 C330 C331 118.1(4) . . ?
C332 C331 C336 118.0(5) . . ?
C332 C331 C330 120.2(4) . . ?
C336 C331 C330 121.7(4) . . ?
C333 C332 C331 120.9(5) . . ?
C333 C332 H332 119.6 . . ?
C331 C332 H332 119.6 . . ?
C332 C333 C334 121.3(5) . . ?
C332 C333 H333 119.4 . . ?
C334 C333 H333 119.4 . . ?
C335 C334 C333 117.7(5) . . ?
C335 C334 C337 121.4(6) . . ?
C333 C334 C337 120.9(6) . . ?
C334 C335 C336 121.6(5) . . ?
C334 C335 H335 119.2 . . ?
C336 C335 H335 119.2 . . ?
C335 C336 C331 120.5(5) . . ?
C335 C336 H336 119.7 . . ?
C331 C336 H336 119.7 . . ?
C334 C337 H33A 109.5 . . ?
C334 C337 H33B 109.5 . . ?
H33A C337 H33B 109.5 . . ?
C334 C337 H33C 109.5 . . ?
H33A C337 H33C 109.5 . . ?
H33B C337 H33C 109.5 . . ?
Yb1 O1 H1AO 113(4) . . ?
Yb1 O1 H1BO 121(4) . . ?
H1AO O1 H1BO 106(6) . . ?
C3 O2 H2O 109.5 . . ?
O2 C3 C4 113.7(14) . . ?
O2 C3 H3A 108.8 . . ?
C4 C3 H3A 108.8 . . ?
O2 C3 H3B 108.8 . . ?
C4 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 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 H1AO O13 0.809(19) 1.84(2) 2.651(4) 177(6) 3_666

####################################################################### 
# 
# 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_mxm288la
_database_code_depnum_ccdc_archive 'CCDC 1829213'
_audit_update_record             
;
2018-03-13 deposited with the CCDC.
2018-07-20 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         'C200 H168 Nd2 O24 Rb2, H2 O'
#_chemical_formula_moiety         '2(C100 H84 Nd O12 Rb), 2(H O0.50)'
_chemical_formula_sum            'C200 H170 Nd2 O25 Rb2'
_chemical_formula_weight         3432.77

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.4688 1.6079 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -3.1807 10.9079 '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                   14.9907(3)
_cell_length_b                   15.9632(3)
_cell_length_c                   17.9930(4)
_cell_angle_alpha                84.954(2)
_cell_angle_beta                 74.674(2)
_cell_angle_gamma                88.124(2)
_cell_volume                     4136.30(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    32277
_cell_measurement_theta_min      2.537
_cell_measurement_theta_max      67.079
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0027554
_diffrn_orient_matrix_UB_12      0.0126177
_diffrn_orient_matrix_UB_13      -0.0852429
_diffrn_orient_matrix_UB_21      -0.1061117
_diffrn_orient_matrix_UB_22      0.0091006
_diffrn_orient_matrix_UB_23      0.0258244
_diffrn_orient_matrix_UB_31      0.0093952
_diffrn_orient_matrix_UB_32      0.0956303
_diffrn_orient_matrix_UB_33      0.0013645

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_F_000             1764
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.167
_exptl_crystal_size_mid          0.044
_exptl_crystal_size_min          0.028
_exptl_absorpt_coefficient_mu    6.017
_shelx_estimated_absorpt_T_min   0.433
_shelx_estimated_absorpt_T_max   0.850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.85717
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      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            89010
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.555
_diffrn_reflns_theta_max         67.311
_diffrn_reflns_theta_full        67.311
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             14738
_reflns_number_gt                13047
_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)+(0.0450P)²+1.7500P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14738
_refine_ls_number_parameters     1054
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0335
_refine_ls_wR_factor_ref         0.0838
_refine_ls_wR_factor_gt          0.0787
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.63452(2) 0.23176(2) 0.32503(2) 0.02167(5) Uani 1 1 d . . . . .
Rb1 Rb 0.40462(2) 0.26363(2) 0.50439(2) 0.02688(7) Uani 1 1 d . . . . .
C11 C 0.9050(2) 0.23492(19) 0.25201(17) 0.0266(6) Uani 1 1 d . . . . .
O11 O 0.76539(13) 0.24311(13) 0.21262(11) 0.0284(5) Uani 1 1 d . . . . .
C110 C 0.8517(2) 0.25221(18) 0.19714(17) 0.0251(6) Uani 1 1 d . . . . .
C111 C 0.8967(2) 0.28819(19) 0.11696(17) 0.0270(6) Uani 1 1 d . . . . .
C112 C 0.9629(2) 0.3508(2) 0.10276(18) 0.0320(7) Uani 1 1 d . . . . .
H112 H 0.985483 0.367298 0.143852 0.038 Uiso 1 1 calc R U . . .
C113 C 0.9960(2) 0.3892(2) 0.02893(19) 0.0350(7) Uani 1 1 d . . . . .
H113 H 1.040741 0.432178 0.020321 0.042 Uiso 1 1 calc R U . . .
C114 C 0.9657(2) 0.3666(2) -0.03268(18) 0.0350(7) Uani 1 1 d . . . . .
C115 C 0.9018(3) 0.3023(2) -0.01842(19) 0.0428(8) Uani 1 1 d . . . . .
H115 H 0.881378 0.284248 -0.060073 0.051 Uiso 1 1 calc R U . . .
C116 C 0.8673(2) 0.2640(2) 0.05481(18) 0.0363(8) Uani 1 1 d . . . . .
H116 H 0.822981 0.220677 0.063055 0.044 Uiso 1 1 calc R U . . .
C117 C 0.9991(3) 0.4121(2) -0.11212(19) 0.0441(9) Uani 1 1 d . . . . .
H11A H 0.994142 0.374910 -0.151358 0.066 Uiso 1 1 calc R U . . .
H11B H 1.063744 0.428286 -0.120792 0.066 Uiso 1 1 calc R U . . .
H11C H 0.960977 0.462598 -0.115741 0.066 Uiso 1 1 calc R U . . .
O12 O 0.77790(13) 0.25126(13) 0.36156(11) 0.0252(4) Uani 1 1 d . . . . .
C120 C 0.8624(2) 0.23332(18) 0.33228(17) 0.0246(6) Uani 1 1 d . . . . .
C121 C 0.91933(19) 0.2100(2) 0.38886(17) 0.0269(6) Uani 1 1 d . . . . .
C122 C 0.9239(2) 0.2637(2) 0.44429(18) 0.0318(7) Uani 1 1 d . . . . .
H122 H 0.891591 0.316048 0.446088 0.038 Uiso 1 1 calc R U . . .
C123 C 0.9751(2) 0.2419(2) 0.49704(19) 0.0368(8) Uani 1 1 d . . . . .
H123 H 0.977903 0.279849 0.534128 0.044 Uiso 1 1 calc R U . . .
C124 C 1.0221(2) 0.1658(2) 0.49677(19) 0.0379(8) Uani 1 1 d . . . . .
C125 C 1.0175(2) 0.1123(2) 0.44148(19) 0.0378(8) Uani 1 1 d . . . . .
H125 H 1.049209 0.059736 0.440230 0.045 Uiso 1 1 calc R U . . .
C126 C 0.9675(2) 0.1339(2) 0.38800(19) 0.0328(7) Uani 1 1 d . . . . .
H126 H 0.966010 0.096364 0.350211 0.039 Uiso 1 1 calc R U . . .
C127 C 1.0787(3) 0.1426(3) 0.5536(2) 0.0537(10) Uani 1 1 d . . . . .
H12A H 1.073644 0.082064 0.568813 0.081 Uiso 1 1 calc R U . . .
H12B H 1.055522 0.173808 0.599530 0.081 Uiso 1 1 calc R U . . .
H12C H 1.143587 0.156724 0.529541 0.081 Uiso 1 1 calc R U . . .
O13 O 1.05884(15) 0.26699(17) 0.25123(13) 0.0418(6) Uani 1 1 d . . . . .
C130 C 1.0079(2) 0.2274(2) 0.22426(18) 0.0312(7) Uani 1 1 d . . . . .
C131 C 1.0499(2) 0.1683(2) 0.16421(18) 0.0312(7) Uani 1 1 d . . . . .
C132 C 1.1460(2) 0.1693(2) 0.1329(2) 0.0381(8) Uani 1 1 d . . . . .
H132 H 1.182624 0.207108 0.150029 0.046 Uiso 1 1 calc R U . . .
C133 C 1.1879(2) 0.1158(2) 0.0774(2) 0.0458(9) Uani 1 1 d . . . . .
H133 H 1.253177 0.117092 0.057238 0.055 Uiso 1 1 calc R U . . .
C134 C 1.1371(3) 0.0602(2) 0.0503(2) 0.0478(9) Uani 1 1 d . . . . .
C135 C 1.0416(3) 0.0578(2) 0.0826(2) 0.0430(8) Uani 1 1 d . . . . .
H135 H 1.005488 0.019216 0.065984 0.052 Uiso 1 1 calc R U . . .
C136 C 0.9986(2) 0.1110(2) 0.13893(18) 0.0337(7) Uani 1 1 d . . . . .
H136 H 0.933585 0.108237 0.160358 0.040 Uiso 1 1 calc R U . . .
C137 C 1.1822(4) 0.0055(3) -0.0141(3) 0.0791(16) Uani 1 1 d . . . . .
H13A H 1.148187 -0.047251 -0.007056 0.119 Uiso 1 1 calc R U . . .
H13B H 1.246333 -0.006686 -0.013112 0.119 Uiso 1 1 calc R U . . .
H13C H 1.181172 0.035109 -0.064018 0.119 Uiso 1 1 calc R U . . .
C21 C 0.65952(19) 0.03098(18) 0.46023(17) 0.0244(6) Uani 1 1 d . . . . .
O21 O 0.57402(13) 0.15776(12) 0.45154(11) 0.0258(4) Uani 1 1 d . . . . .
C210 C 0.59821(19) 0.09612(18) 0.49209(16) 0.0234(6) Uani 1 1 d . . . . .
C211 C 0.55302(19) 0.09403(19) 0.57708(17) 0.0245(6) Uani 1 1 d . . . . .
C212 C 0.5447(2) 0.16927(19) 0.61277(17) 0.0265(6) Uani 1 1 d . . . . .
H212 H 0.568977 0.219593 0.583193 0.032 Uiso 1 1 calc R U . . .
C213 C 0.5014(2) 0.1712(2) 0.69092(18) 0.0297(7) Uani 1 1 d . . . . .
H213 H 0.497393 0.222738 0.714334 0.036 Uiso 1 1 calc R U . . .
C214 C 0.4637(2) 0.0986(2) 0.73583(17) 0.0298(7) Uani 1 1 d . . . . .
C215 C 0.4733(2) 0.0236(2) 0.70009(17) 0.0284(7) Uani 1 1 d . . . . .
H215 H 0.449315 -0.026733 0.729753 0.034 Uiso 1 1 calc R U . . .
C216 C 0.5170(2) 0.02100(19) 0.62236(17) 0.0253(6) Uani 1 1 d . . . . .
H216 H 0.522624 -0.030971 0.599462 0.030 Uiso 1 1 calc R U . . .
C217 C 0.4102(3) 0.1008(2) 0.81911(19) 0.0413(8) Uani 1 1 d . . . . .
H21A H 0.343887 0.105498 0.822485 0.062 Uiso 1 1 calc R U . . .
H21B H 0.429456 0.149298 0.840626 0.062 Uiso 1 1 calc R U . . .
H21C H 0.422275 0.048949 0.848470 0.062 Uiso 1 1 calc R U . . .
O22 O 0.68992(14) 0.09178(12) 0.33173(11) 0.0272(4) Uani 1 1 d . . . . .
C220 C 0.6970(2) 0.03056(18) 0.37888(17) 0.0241(6) Uani 1 1 d . . . . .
C221 C 0.7523(2) -0.04080(18) 0.33962(17) 0.0244(6) Uani 1 1 d . . . . .
C222 C 0.7153(2) -0.12011(19) 0.34138(17) 0.0282(6) Uani 1 1 d . . . . .
H222 H 0.656707 -0.133910 0.375651 0.034 Uiso 1 1 calc R U . . .
C223 C 0.7636(2) -0.1790(2) 0.29328(19) 0.0341(7) Uani 1 1 d . . . . .
H223 H 0.737279 -0.232652 0.294763 0.041 Uiso 1 1 calc R U . . .
C224 C 0.8496(2) -0.1612(2) 0.24312(19) 0.0332(7) Uani 1 1 d . . . . .
C225 C 0.8866(2) -0.0824(2) 0.2422(2) 0.0356(7) Uani 1 1 d . . . . .
H225 H 0.945899 -0.069378 0.208824 0.043 Uiso 1 1 calc R U . . .
C226 C 0.8386(2) -0.0226(2) 0.28892(19) 0.0320(7) Uani 1 1 d . . . . .
H226 H 0.864685 0.031318 0.286464 0.038 Uiso 1 1 calc R U . . .
C227 C 0.9009(3) -0.2240(3) 0.1882(2) 0.0501(10) Uani 1 1 d . . . . .
H22A H 0.870741 -0.278760 0.202286 0.075 Uiso 1 1 calc R U . . .
H22B H 0.965040 -0.229321 0.191628 0.075 Uiso 1 1 calc R U . . .
H22C H 0.900146 -0.204405 0.135202 0.075 Uiso 1 1 calc R U . . .
O23 O 0.67948(15) -0.11161(13) 0.50662(12) 0.0299(5) Uani 1 1 d . . . . .
C230 C 0.68845(19) -0.03655(19) 0.51277(17) 0.0257(6) Uani 1 1 d . . . . .
C231 C 0.7319(2) -0.01107(19) 0.57366(17) 0.0274(6) Uani 1 1 d . . . . .
C232 C 0.7312(2) -0.0676(2) 0.63713(19) 0.0336(7) Uani 1 1 d . . . . .
H232 H 0.701915 -0.120427 0.641934 0.040 Uiso 1 1 calc R U . . .
C233 C 0.7725(2) -0.0478(2) 0.6932(2) 0.0376(8) Uani 1 1 d . . . . .
H233 H 0.770588 -0.086708 0.736672 0.045 Uiso 1 1 calc R U . . .
C234 C 0.8171(2) 0.0288(2) 0.68672(19) 0.0352(7) Uani 1 1 d . . . . .
C235 C 0.8168(2) 0.0853(2) 0.62368(19) 0.0323(7) Uani 1 1 d . . . . .
H235 H 0.846013 0.138158 0.618877 0.039 Uiso 1 1 calc R U . . .
C236 C 0.7744(2) 0.0660(2) 0.56738(18) 0.0301(7) Uani 1 1 d . . . . .
H236 H 0.774586 0.105561 0.524686 0.036 Uiso 1 1 calc R U . . .
C237 C 0.8677(3) 0.0489(3) 0.7452(2) 0.0466(9) Uani 1 1 d . . . . .
H23A H 0.933283 0.034033 0.726395 0.070 Uiso 1 1 calc R U . . .
H23B H 0.841074 0.016498 0.794527 0.070 Uiso 1 1 calc R U . . .
H23C H 0.861535 0.109098 0.752516 0.070 Uiso 1 1 calc R U . . .
C31 C 0.4424(2) 0.2487(2) 0.21777(18) 0.0295(7) Uani 1 1 d . . . . .
O31 O 0.58463(14) 0.18218(13) 0.22078(12) 0.0277(4) Uani 1 1 d . . . . .
C310 C 0.5225(2) 0.20125(19) 0.18584(17) 0.0270(6) Uani 1 1 d . . . . .
C311 C 0.5425(2) 0.1752(2) 0.10548(18) 0.0339(7) Uani 1 1 d . . . . .
C312 C 0.6317(3) 0.1875(3) 0.0589(2) 0.0556(11) Uani 1 1 d . . . . .
H312 H 0.675881 0.214075 0.078066 0.067 Uiso 1 1 calc R U . . .
C313 C 0.6571(3) 0.1616(4) -0.0151(2) 0.0664(14) Uani 1 1 d . . . . .
H313 H 0.718591 0.171179 -0.045724 0.080 Uiso 1 1 calc R U . . .
C314 C 0.5977(3) 0.1230(4) -0.0455(2) 0.0676(14) Uani 1 1 d . . . . .
C315 C 0.5092(3) 0.1088(3) 0.0016(3) 0.0672(14) Uani 1 1 d . . . . .
H315 H 0.466178 0.080397 -0.017378 0.081 Uiso 1 1 calc R U . . .
C316 C 0.4819(3) 0.1350(3) 0.0759(2) 0.0532(10) Uani 1 1 d . . . . .
H316 H 0.420535 0.124997 0.106510 0.064 Uiso 1 1 calc R U . . .
C317 C 0.6273(4) 0.0936(5) -0.1261(3) 0.099(2) Uani 1 1 d . . . . .
H31A H 0.630611 0.141972 -0.164229 0.149 Uiso 1 1 calc R U . . .
H31B H 0.582132 0.053411 -0.132237 0.149 Uiso 1 1 calc R U . . .
H31C H 0.688184 0.066253 -0.134202 0.149 Uiso 1 1 calc R U . . .
O32 O 0.47072(13) 0.24979(13) 0.34123(11) 0.0250(4) Uani 1 1 d . . . . .
C320 C 0.42072(19) 0.26950(19) 0.29515(17) 0.0249(6) Uani 1 1 d . . . . .
C321 C 0.3342(2) 0.31720(19) 0.32884(17) 0.0270(6) Uani 1 1 d . . . . .
C322 C 0.3414(2) 0.3828(2) 0.37367(18) 0.0296(7) Uani 1 1 d . . . . .
H322 H 0.400446 0.397907 0.378174 0.036 Uiso 1 1 calc R U . . .
C323 C 0.2634(2) 0.4258(2) 0.41138(18) 0.0311(7) Uani 1 1 d . . . . .
H323 H 0.269394 0.470911 0.440798 0.037 Uiso 1 1 calc R U . . .
C324 C 0.1762(2) 0.4037(2) 0.40670(18) 0.0322(7) Uani 1 1 d . . . . .
C325 C 0.1693(2) 0.3398(2) 0.36068(18) 0.0312(7) Uani 1 1 d . . . . .
H325 H 0.110248 0.325161 0.355895 0.037 Uiso 1 1 calc R U . . .
C326 C 0.2476(2) 0.2973(2) 0.32171(17) 0.0294(7) Uani 1 1 d . . . . .
H326 H 0.241812 0.254295 0.289996 0.035 Uiso 1 1 calc R U . . .
C327 C 0.0917(2) 0.4489(2) 0.4515(2) 0.0394(8) Uani 1 1 d . . . . .
H32A H 0.038921 0.438196 0.431300 0.059 Uiso 1 1 calc R U . . .
H32B H 0.103423 0.509480 0.446050 0.059 Uiso 1 1 calc R U . . .
H32C H 0.078015 0.428398 0.506247 0.059 Uiso 1 1 calc R U . . .
O33 O 0.33523(18) 0.25365(19) 0.13969(16) 0.0526(7) Uani 1 1 d . . . . .
C330 C 0.3882(2) 0.2919(2) 0.16531(19) 0.0392(8) Uani 1 1 d . . . . .
C331 C 0.4037(3) 0.3835(3) 0.1426(2) 0.0454(9) Uani 1 1 d . . . . .
C332 C 0.3429(4) 0.4290(3) 0.1062(3) 0.0668(13) Uani 1 1 d . . . . .
H332 H 0.289524 0.402778 0.100277 0.080 Uiso 1 1 calc R U . . .
C333 C 0.3612(5) 0.5123(3) 0.0789(3) 0.0807(18) Uani 1 1 d . . . . .
H333 H 0.319049 0.543034 0.055510 0.097 Uiso 1 1 calc R U . . .
C334 C 0.4413(4) 0.5526(3) 0.0852(3) 0.0714(14) Uani 1 1 d . . . . .
C335 C 0.4987(4) 0.5079(3) 0.1230(2) 0.0622(12) Uani 1 1 d . . . . .
H335 H 0.551659 0.534237 0.129712 0.075 Uiso 1 1 calc R U . . .
C336 C 0.4802(3) 0.4242(2) 0.1515(2) 0.0473(9) Uani 1 1 d . . . . .
H336 H 0.520642 0.394689 0.177562 0.057 Uiso 1 1 calc R U . . .
C337 C 0.4617(5) 0.6419(4) 0.0531(3) 0.102(2) Uani 1 1 d . U . . .
H33A H 0.403514 0.673201 0.056996 0.153 Uiso 1 1 calc R U . . .
H33B H 0.496825 0.642895 -0.001330 0.153 Uiso 1 1 calc R U . . .
H33C H 0.498168 0.668072 0.082514 0.153 Uiso 1 1 calc R U . . .
C41 C 0.6654(2) 0.45576(19) 0.36841(17) 0.0261(6) Uani 1 1 d . . . . .
O41 O 0.57942(14) 0.33293(13) 0.42058(12) 0.0285(5) Uani 1 1 d . . . . .
C410 C 0.62239(19) 0.39687(18) 0.42940(17) 0.0243(6) Uani 1 1 d . . . . .
C411 C 0.6308(2) 0.39938(19) 0.51055(17) 0.0262(6) Uani 1 1 d . . . . .
C412 C 0.5643(2) 0.4305(2) 0.57020(19) 0.0367(8) Uani 1 1 d . . . . .
H412 H 0.513006 0.461488 0.559979 0.044 Uiso 1 1 calc R U . . .
C413 C 0.5722(2) 0.4165(3) 0.6453(2) 0.0432(9) Uani 1 1 d . . . . .
H413 H 0.525871 0.438314 0.686134 0.052 Uiso 1 1 calc R U . . .
C414 C 0.6460(3) 0.3717(2) 0.6625(2) 0.0408(8) Uani 1 1 d . . . . .
C415 C 0.7121(3) 0.3408(2) 0.6021(2) 0.0460(9) Uani 1 1 d . . . . .
H415 H 0.763625 0.310084 0.612210 0.055 Uiso 1 1 calc R U . . .
C416 C 0.7044(3) 0.3538(2) 0.5271(2) 0.0422(8) Uani 1 1 d . . . . .
H416 H 0.750126 0.331263 0.486354 0.051 Uiso 1 1 calc R U . . .
C417 C 0.6534(3) 0.3555(3) 0.7443(2) 0.0625(12) Uani 1 1 d . . . . .
H41A H 0.671328 0.407361 0.761756 0.094 Uiso 1 1 calc R U . . .
H41B H 0.700278 0.311733 0.746528 0.094 Uiso 1 1 calc R U . . .
H41C H 0.593528 0.336830 0.778028 0.094 Uiso 1 1 calc R U . . .
O42 O 0.64336(15) 0.37579(13) 0.26965(12) 0.0294(5) Uani 1 1 d . . . . .
C420 C 0.6659(2) 0.44376(19) 0.29038(17) 0.0268(6) Uani 1 1 d . . . . .
C421 C 0.6921(2) 0.5130(2) 0.22712(18) 0.0297(7) Uani 1 1 d . . . . .
C422 C 0.6703(2) 0.5970(2) 0.23872(19) 0.0322(7) Uani 1 1 d . . . . .
H422 H 0.641513 0.612905 0.289206 0.039 Uiso 1 1 calc R U . . .
C423 C 0.6906(3) 0.6575(2) 0.1767(2) 0.0389(8) Uani 1 1 d . . . . .
H423 H 0.674712 0.714563 0.185281 0.047 Uiso 1 1 calc R U . . .
C424 C 0.7337(3) 0.6364(2) 0.1023(2) 0.0421(8) Uani 1 1 d . . . . .
C425 C 0.7555(3) 0.5522(2) 0.0914(2) 0.0425(8) Uani 1 1 d . . . . .
H425 H 0.785705 0.536600 0.041136 0.051 Uiso 1 1 calc R U . . .
C426 C 0.7341(2) 0.4909(2) 0.15233(19) 0.0355(7) Uani 1 1 d . . . . .
H426 H 0.747877 0.433599 0.143325 0.043 Uiso 1 1 calc R U . . .
C427 C 0.7558(3) 0.7036(3) 0.0355(2) 0.0582(11) Uani 1 1 d . . . . .
H42A H 0.818753 0.694700 0.003457 0.087 Uiso 1 1 calc R U . . .
H42B H 0.751240 0.759152 0.055538 0.087 Uiso 1 1 calc R U . . .
H42C H 0.711777 0.700507 0.004100 0.087 Uiso 1 1 calc R U . . .
O43 O 0.67098(16) 0.58084(14) 0.43028(13) 0.0351(5) Uani 1 1 d . . . . .
C430 C 0.7131(2) 0.52929(19) 0.38690(17) 0.0288(7) Uani 1 1 d . . . . .
C431 C 0.8152(2) 0.5362(2) 0.35393(17) 0.0307(7) Uani 1 1 d . . . . .
C432 C 0.8598(3) 0.6111(2) 0.35716(19) 0.0379(8) Uani 1 1 d . . . . .
H432 H 0.824616 0.657952 0.378437 0.046 Uiso 1 1 calc R U . . .
C433 C 0.9544(3) 0.6170(2) 0.3296(2) 0.0440(9) Uani 1 1 d . . . . .
H433 H 0.983243 0.668583 0.331471 0.053 Uiso 1 1 calc R U . . .
C434 C 1.0090(2) 0.5499(3) 0.2992(2) 0.0423(9) Uani 1 1 d . . . . .
C435 C 0.9650(2) 0.4748(2) 0.29636(19) 0.0400(8) Uani 1 1 d . . . . .
H435 H 1.000681 0.427649 0.276210 0.048 Uiso 1 1 calc R U . . .
C436 C 0.8691(2) 0.4688(2) 0.32297(18) 0.0329(7) Uani 1 1 d . . . . .
H436 H 0.840049 0.417731 0.319869 0.039 Uiso 1 1 calc R U . . .
C437 C 1.1127(3) 0.5573(3) 0.2692(2) 0.0599(12) Uani 1 1 d . . . . .
H43A H 1.127670 0.597160 0.223128 0.090 Uiso 1 1 calc R U . . .
H43B H 1.139645 0.502124 0.255835 0.090 Uiso 1 1 calc R U . . .
H43C H 1.138138 0.577522 0.309197 0.090 Uiso 1 1 calc R U . . .
O1 O 0.7430(5) 0.0657(4) 0.1621(3) 0.0641(16) Uani 0.5 1 d D . P . .
H1AO H 0.704(6) 0.106(5) 0.161(5) 0.096 Uiso 0.5 1 d D U P . .
H1BO H 0.748(7) 0.055(6) 0.208(2) 0.096 Uiso 0.5 1 d D U P . .


_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
Nd1 O22 2.363(2) . ?
Nd1 O31 2.3970(19) . ?
Nd1 O32 2.4056(19) . ?
Nd1 O11 2.415(2) . ?
Nd1 O42 2.417(2) . ?
Nd1 O41 2.428(2) . ?
Nd1 O21 2.4302(19) . ?
Nd1 O12 2.4445(19) . ?
Nd1 Rb1 4.1044(3) . ?
Rb1 O23 2.817(2) 2_656 ?
Rb1 O41 2.859(2) . ?
Rb1 O32 2.8656(19) . ?
Rb1 O43 2.908(2) 2_666 ?
Rb1 O21 2.9889(19) . ?
Rb1 C322 3.213(3) . ?
Rb1 C212 3.453(3) . ?
Rb1 C222 3.563(3) 2_656 ?
Rb1 C321 3.613(3) . ?
Rb1 C320 3.701(3) . ?
C11 C120 1.415(4) . ?
C11 C110 1.430(4) . ?
C11 C130 1.494(4) . ?
O11 C110 1.260(4) . ?
C110 C111 1.494(4) . ?
C111 C112 1.392(5) . ?
C111 C116 1.393(4) . ?
C112 C113 1.383(5) . ?
C112 H112 0.9500 . ?
C113 C114 1.383(5) . ?
C113 H113 0.9500 . ?
C114 C115 1.388(5) . ?
C114 C117 1.511(5) . ?
C115 C116 1.377(5) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C117 H11A 0.9800 . ?
C117 H11B 0.9800 . ?
C117 H11C 0.9800 . ?
O12 C120 1.271(4) . ?
C120 C121 1.508(4) . ?
C121 C122 1.387(4) . ?
C121 C126 1.392(5) . ?
C122 C123 1.386(5) . ?
C122 H122 0.9500 . ?
C123 C124 1.384(5) . ?
C123 H123 0.9500 . ?
C124 C125 1.383(5) . ?
C124 C127 1.509(5) . ?
C125 C126 1.383(5) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C127 H12A 0.9800 . ?
C127 H12B 0.9800 . ?
C127 H12C 0.9800 . ?
O13 C130 1.224(4) . ?
C130 C131 1.495(5) . ?
C131 C136 1.392(5) . ?
C131 C132 1.402(5) . ?
C132 C133 1.381(5) . ?
C132 H132 0.9500 . ?
C133 C134 1.387(6) . ?
C133 H133 0.9500 . ?
C134 C135 1.396(5) . ?
C134 C137 1.512(6) . ?
C135 C136 1.391(5) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
C137 H13A 0.9800 . ?
C137 H13B 0.9800 . ?
C137 H13C 0.9800 . ?
C21 C210 1.421(4) . ?
C21 C220 1.423(4) . ?
C21 C230 1.500(4) . ?
O21 C210 1.274(3) . ?
C210 C211 1.498(4) . ?
C211 C212 1.398(4) . ?
C211 C216 1.399(4) . ?
C212 C213 1.387(4) . ?
C212 H212 0.9500 . ?
C213 C214 1.398(4) . ?
C213 H213 0.9500 . ?
C214 C215 1.393(5) . ?
C214 C217 1.504(4) . ?
C215 C216 1.382(4) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
C217 H21A 0.9800 . ?
C217 H21B 0.9800 . ?
C217 H21C 0.9800 . ?
O22 C220 1.257(4) . ?
C220 C221 1.502(4) . ?
C221 C222 1.394(4) . ?
C221 C226 1.394(4) . ?
C222 C223 1.388(4) . ?
C222 H222 0.9500 . ?
C223 C224 1.385(5) . ?
C223 H223 0.9500 . ?
C224 C225 1.387(5) . ?
C224 C227 1.515(5) . ?
C225 C226 1.383(5) . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?
C227 H22A 0.9800 . ?
C227 H22B 0.9800 . ?
C227 H22C 0.9800 . ?
O23 C230 1.228(4) . ?
C230 C231 1.504(4) . ?
C231 C236 1.386(4) . ?
C231 C232 1.390(4) . ?
C232 C233 1.379(5) . ?
C232 H232 0.9500 . ?
C233 C234 1.394(5) . ?
C233 H233 0.9500 . ?
C234 C235 1.387(5) . ?
C234 C237 1.510(5) . ?
C235 C236 1.390(4) . ?
C235 H235 0.9500 . ?
C236 H236 0.9500 . ?
C237 H23A 0.9800 . ?
C237 H23B 0.9800 . ?
C237 H23C 0.9800 . ?
C31 C320 1.411(4) . ?
C31 C310 1.413(4) . ?
C31 C330 1.511(5) . ?
O31 C310 1.270(4) . ?
C310 C311 1.491(4) . ?
C311 C316 1.369(5) . ?
C311 C312 1.388(5) . ?
C312 C313 1.381(6) . ?
C312 H312 0.9500 . ?
C313 C314 1.351(7) . ?
C313 H313 0.9500 . ?
C314 C315 1.385(7) . ?
C314 C317 1.513(6) . ?
C315 C316 1.388(5) . ?
C315 H315 0.9500 . ?
C316 H316 0.9500 . ?
C317 H31A 0.9800 . ?
C317 H31B 0.9800 . ?
C317 H31C 0.9800 . ?
O32 C320 1.271(3) . ?
C320 C321 1.493(4) . ?
C321 C326 1.388(4) . ?
C321 C322 1.401(4) . ?
C322 C323 1.382(4) . ?
C322 H322 0.9500 . ?
C323 C324 1.390(5) . ?
C323 H323 0.9500 . ?
C324 C325 1.392(5) . ?
C324 C327 1.509(4) . ?
C325 C326 1.388(4) . ?
C325 H325 0.9500 . ?
C326 H326 0.9500 . ?
C327 H32A 0.9800 . ?
C327 H32B 0.9800 . ?
C327 H32C 0.9800 . ?
O33 C330 1.220(4) . ?
C330 C331 1.493(6) . ?
C331 C336 1.389(6) . ?
C331 C332 1.405(6) . ?
C332 C333 1.387(8) . ?
C332 H332 0.9500 . ?
C333 C334 1.415(8) . ?
C333 H333 0.9500 . ?
C334 C335 1.378(7) . ?
C334 C337 1.500(7) . ?
C335 C336 1.397(6) . ?
C335 H335 0.9500 . ?
C336 H336 0.9500 . ?
C337 H33A 0.9800 . ?
C337 H33B 0.9800 . ?
C337 H33C 0.9800 . ?
C41 C410 1.410(4) . ?
C41 C420 1.432(4) . ?
C41 C430 1.500(4) . ?
O41 C410 1.268(4) . ?
C410 C411 1.503(4) . ?
C411 C412 1.375(5) . ?
C411 C416 1.384(5) . ?
C412 C413 1.386(5) . ?
C412 H412 0.9500 . ?
C413 C414 1.386(5) . ?
C413 H413 0.9500 . ?
C414 C415 1.378(5) . ?
C414 C417 1.505(5) . ?
C415 C416 1.383(5) . ?
C415 H415 0.9500 . ?
C416 H416 0.9500 . ?
C417 H41A 0.9800 . ?
C417 H41B 0.9800 . ?
C417 H41C 0.9800 . ?
O42 C420 1.262(4) . ?
C420 C421 1.497(4) . ?
C421 C422 1.390(5) . ?
C421 C426 1.397(5) . ?
C422 C423 1.385(5) . ?
C422 H422 0.9500 . ?
C423 C424 1.389(5) . ?
C423 H423 0.9500 . ?
C424 C425 1.391(5) . ?
C424 C427 1.515(5) . ?
C425 C426 1.381(5) . ?
C425 H425 0.9500 . ?
C426 H426 0.9500 . ?
C427 H42A 0.9800 . ?
C427 H42B 0.9800 . ?
C427 H42C 0.9800 . ?
O43 C430 1.226(4) . ?
C430 C431 1.492(5) . ?
C431 C436 1.389(5) . ?
C431 C432 1.402(5) . ?
C432 C433 1.377(5) . ?
C432 H432 0.9500 . ?
C433 C434 1.386(6) . ?
C433 H433 0.9500 . ?
C434 C435 1.399(5) . ?
C434 C437 1.510(5) . ?
C435 C436 1.394(5) . ?
C435 H435 0.9500 . ?
C436 H436 0.9500 . ?
C437 H43A 0.9800 . ?
C437 H43B 0.9800 . ?
C437 H43C 0.9800 . ?
O1 H1AO 0.852(5) . ?
O1 H1BO 0.852(5) . ?

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 Nd1 O31 81.07(7) . . ?
O22 Nd1 O32 116.41(7) . . ?
O31 Nd1 O32 67.46(7) . . ?
O22 Nd1 O11 81.33(7) . . ?
O31 Nd1 O11 73.27(7) . . ?
O32 Nd1 O11 132.61(7) . . ?
O22 Nd1 O42 153.01(7) . . ?
O31 Nd1 O42 92.85(7) . . ?
O32 Nd1 O42 84.54(7) . . ?
O11 Nd1 O42 71.76(7) . . ?
O22 Nd1 O41 133.55(7) . . ?
O31 Nd1 O41 136.47(7) . . ?
O32 Nd1 O41 72.45(7) . . ?
O11 Nd1 O41 128.28(7) . . ?
O42 Nd1 O41 66.73(7) . . ?
O22 Nd1 O21 67.40(7) . . ?
O31 Nd1 O21 116.16(7) . . ?
O32 Nd1 O21 78.99(7) . . ?
O11 Nd1 O21 144.31(7) . . ?
O42 Nd1 O21 136.98(7) . . ?
O41 Nd1 O21 70.45(7) . . ?
O22 Nd1 O12 78.95(7) . . ?
O31 Nd1 O12 139.30(7) . . ?
O32 Nd1 O12 152.96(7) . . ?
O11 Nd1 O12 68.92(6) . . ?
O42 Nd1 O12 89.31(7) . . ?
O41 Nd1 O12 80.93(7) . . ?
O21 Nd1 O12 87.91(7) . . ?
O22 Nd1 Rb1 110.36(5) . . ?
O31 Nd1 Rb1 108.00(5) . . ?
O32 Nd1 Rb1 43.09(5) . . ?
O11 Nd1 Rb1 168.30(5) . . ?
O42 Nd1 Rb1 96.55(5) . . ?
O41 Nd1 Rb1 43.03(5) . . ?
O21 Nd1 Rb1 46.16(5) . . ?
O12 Nd1 Rb1 112.10(5) . . ?
O23 Rb1 O41 130.93(6) 2_656 . ?
O23 Rb1 O32 80.33(6) 2_656 . ?
O41 Rb1 O32 59.87(6) . . ?
O23 Rb1 O43 131.88(6) 2_656 2_666 ?
O41 Rb1 O43 95.33(6) . 2_666 ?
O32 Rb1 O43 122.77(6) . 2_666 ?
O23 Rb1 O21 80.62(6) 2_656 . ?
O41 Rb1 O21 57.22(6) . . ?
O32 Rb1 O21 63.34(5) . . ?
O43 Rb1 O21 146.30(6) 2_666 . ?
O23 Rb1 C322 100.56(7) 2_656 . ?
O41 Rb1 C322 80.18(7) . . ?
O32 Rb1 C322 54.94(7) . . ?
O43 Rb1 C322 71.40(7) 2_666 . ?
O21 Rb1 C322 116.76(7) . . ?
O23 Rb1 C212 93.73(7) 2_656 . ?
O41 Rb1 C212 79.81(7) . . ?
O32 Rb1 C212 114.75(6) . . ?
O43 Rb1 C212 108.96(7) 2_666 . ?
O21 Rb1 C212 51.68(6) . . ?
C322 Rb1 C212 159.93(8) . . ?
O23 Rb1 C222 52.35(6) 2_656 2_656 ?
O41 Rb1 C222 146.36(7) . 2_656 ?
O32 Rb1 C222 131.94(6) . 2_656 ?
O43 Rb1 C222 98.16(7) 2_666 2_656 ?
O21 Rb1 C222 97.17(6) . 2_656 ?
C322 Rb1 C222 133.38(8) . 2_656 ?
C212 Rb1 C222 66.68(7) . 2_656 ?
O23 Rb1 C321 80.40(6) 2_656 . ?
O41 Rb1 C321 85.61(6) . . ?
O32 Rb1 C321 40.21(6) . . ?
O43 Rb1 C321 92.69(7) 2_666 . ?
O21 Rb1 C321 103.11(6) . . ?
C322 Rb1 C321 22.73(7) . . ?
C212 Rb1 C321 154.79(7) . . ?
C222 Rb1 C321 124.15(7) 2_656 . ?
O23 Rb1 C320 77.62(6) 2_656 . ?
O41 Rb1 C320 71.55(6) . . ?
O32 Rb1 C320 16.90(6) . . ?
O43 Rb1 C320 112.16(6) 2_666 . ?
O21 Rb1 C320 79.62(6) . . ?
C322 Rb1 C320 41.11(7) . . ?
C212 Rb1 C320 131.28(7) . . ?
C222 Rb1 C320 129.41(7) 2_656 . ?
C321 Rb1 C320 23.52(6) . . ?
O23 Rb1 Nd1 95.62(4) 2_656 . ?
O41 Rb1 Nd1 35.43(4) . . ?
O32 Rb1 Nd1 34.99(4) . . ?
O43 Rb1 Nd1 128.22(5) 2_666 . ?
O21 Rb1 Nd1 35.90(4) . . ?
C322 Rb1 Nd1 82.07(6) . . ?
C212 Rb1 Nd1 82.58(5) . . ?
C222 Rb1 Nd1 131.17(5) 2_656 . ?
C321 Rb1 Nd1 73.72(5) . . ?
C320 Rb1 Nd1 51.55(4) . . ?
C120 C11 C110 120.6(3) . . ?
C120 C11 C130 119.6(3) . . ?
C110 C11 C130 119.6(3) . . ?
C110 O11 Nd1 138.49(18) . . ?
O11 C110 C11 124.1(3) . . ?
O11 C110 C111 115.5(3) . . ?
C11 C110 C111 120.3(3) . . ?
C112 C111 C116 118.2(3) . . ?
C112 C111 C110 121.6(3) . . ?
C116 C111 C110 120.0(3) . . ?
C113 C112 C111 120.1(3) . . ?
C113 C112 H112 119.9 . . ?
C111 C112 H112 119.9 . . ?
C114 C113 C112 121.8(3) . . ?
C114 C113 H113 119.1 . . ?
C112 C113 H113 119.1 . . ?
C113 C114 C115 117.6(3) . . ?
C113 C114 C117 121.1(3) . . ?
C115 C114 C117 121.3(3) . . ?
C116 C115 C114 121.4(3) . . ?
C116 C115 H115 119.3 . . ?
C114 C115 H115 119.3 . . ?
C115 C116 C111 120.8(3) . . ?
C115 C116 H116 119.6 . . ?
C111 C116 H116 119.6 . . ?
C114 C117 H11A 109.5 . . ?
C114 C117 H11B 109.5 . . ?
H11A C117 H11B 109.5 . . ?
C114 C117 H11C 109.5 . . ?
H11A C117 H11C 109.5 . . ?
H11B C117 H11C 109.5 . . ?
C120 O12 Nd1 134.33(18) . . ?
O12 C120 C11 124.6(3) . . ?
O12 C120 C121 116.0(2) . . ?
C11 C120 C121 119.4(3) . . ?
C122 C121 C126 118.1(3) . . ?
C122 C121 C120 120.6(3) . . ?
C126 C121 C120 121.3(3) . . ?
C123 C122 C121 120.7(3) . . ?
C123 C122 H122 119.7 . . ?
C121 C122 H122 119.7 . . ?
C124 C123 C122 121.3(3) . . ?
C124 C123 H123 119.4 . . ?
C122 C123 H123 119.4 . . ?
C125 C124 C123 118.0(3) . . ?
C125 C124 C127 120.8(3) . . ?
C123 C124 C127 121.2(3) . . ?
C126 C125 C124 121.2(3) . . ?
C126 C125 H125 119.4 . . ?
C124 C125 H125 119.4 . . ?
C125 C126 C121 120.8(3) . . ?
C125 C126 H126 119.6 . . ?
C121 C126 H126 119.6 . . ?
C124 C127 H12A 109.5 . . ?
C124 C127 H12B 109.5 . . ?
H12A C127 H12B 109.5 . . ?
C124 C127 H12C 109.5 . . ?
H12A C127 H12C 109.5 . . ?
H12B C127 H12C 109.5 . . ?
O13 C130 C11 121.4(3) . . ?
O13 C130 C131 119.0(3) . . ?
C11 C130 C131 119.6(3) . . ?
C136 C131 C132 118.2(3) . . ?
C136 C131 C130 123.4(3) . . ?
C132 C131 C130 118.4(3) . . ?
C133 C132 C131 120.4(4) . . ?
C133 C132 H132 119.8 . . ?
C131 C132 H132 119.8 . . ?
C132 C133 C134 121.7(3) . . ?
C132 C133 H133 119.1 . . ?
C134 C133 H133 119.1 . . ?
C133 C134 C135 117.9(3) . . ?
C133 C134 C137 121.7(4) . . ?
C135 C134 C137 120.4(4) . . ?
C136 C135 C134 121.0(4) . . ?
C136 C135 H135 119.5 . . ?
C134 C135 H135 119.5 . . ?
C135 C136 C131 120.7(3) . . ?
C135 C136 H136 119.6 . . ?
C131 C136 H136 119.6 . . ?
C134 C137 H13A 109.5 . . ?
C134 C137 H13B 109.5 . . ?
H13A C137 H13B 109.5 . . ?
C134 C137 H13C 109.5 . . ?
H13A C137 H13C 109.5 . . ?
H13B C137 H13C 109.5 . . ?
C210 C21 C220 120.8(3) . . ?
C210 C21 C230 119.9(3) . . ?
C220 C21 C230 119.2(3) . . ?
C210 O21 Nd1 137.44(18) . . ?
C210 O21 Rb1 124.58(17) . . ?
Nd1 O21 Rb1 97.94(6) . . ?
O21 C210 C21 123.6(3) . . ?
O21 C210 C211 115.0(3) . . ?
C21 C210 C211 121.3(3) . . ?
C212 C211 C216 118.2(3) . . ?
C212 C211 C210 118.4(3) . . ?
C216 C211 C210 123.4(3) . . ?
C213 C212 C211 120.7(3) . . ?
C213 C212 Rb1 109.93(19) . . ?
C211 C212 Rb1 93.75(17) . . ?
C213 C212 H212 119.7 . . ?
C211 C212 H212 119.7 . . ?
Rb1 C212 H212 65.8 . . ?
C212 C213 C214 121.1(3) . . ?
C212 C213 H213 119.4 . . ?
C214 C213 H213 119.4 . . ?
C215 C214 C213 117.9(3) . . ?
C215 C214 C217 120.3(3) . . ?
C213 C214 C217 121.8(3) . . ?
C216 C215 C214 121.4(3) . . ?
C216 C215 H215 119.3 . . ?
C214 C215 H215 119.3 . . ?
C215 C216 C211 120.7(3) . . ?
C215 C216 H216 119.6 . . ?
C211 C216 H216 119.6 . . ?
C214 C217 H21A 109.5 . . ?
C214 C217 H21B 109.5 . . ?
H21A C217 H21B 109.5 . . ?
C214 C217 H21C 109.5 . . ?
H21A C217 H21C 109.5 . . ?
H21B C217 H21C 109.5 . . ?
C220 O22 Nd1 142.37(19) . . ?
O22 C220 C21 123.3(3) . . ?
O22 C220 C221 112.2(2) . . ?
C21 C220 C221 124.4(3) . . ?
C222 C221 C226 118.5(3) . . ?
C222 C221 C220 122.7(3) . . ?
C226 C221 C220 117.9(3) . . ?
C223 C222 C221 120.3(3) . . ?
C223 C222 Rb1 97.7(2) . 2_656 ?
C221 C222 Rb1 132.7(2) . 2_656 ?
C223 C222 H222 119.9 . . ?
C221 C222 H222 119.9 . . ?
Rb1 C222 H222 35.4 2_656 . ?
C224 C223 C222 121.3(3) . . ?
C224 C223 H223 119.3 . . ?
C222 C223 H223 119.3 . . ?
C223 C224 C225 118.2(3) . . ?
C223 C224 C227 121.5(3) . . ?
C225 C224 C227 120.2(3) . . ?
C226 C225 C224 121.1(3) . . ?
C226 C225 H225 119.4 . . ?
C224 C225 H225 119.4 . . ?
C225 C226 C221 120.6(3) . . ?
C225 C226 H226 119.7 . . ?
C221 C226 H226 119.7 . . ?
C224 C227 H22A 109.5 . . ?
C224 C227 H22B 109.5 . . ?
H22A C227 H22B 109.5 . . ?
C224 C227 H22C 109.5 . . ?
H22A C227 H22C 109.5 . . ?
H22B C227 H22C 109.5 . . ?
C230 O23 Rb1 159.87(19) . 2_656 ?
O23 C230 C21 122.2(3) . . ?
O23 C230 C231 119.2(3) . . ?
C21 C230 C231 118.6(3) . . ?
C236 C231 C232 119.2(3) . . ?
C236 C231 C230 122.0(3) . . ?
C232 C231 C230 118.7(3) . . ?
C233 C232 C231 120.7(3) . . ?
C233 C232 H232 119.7 . . ?
C231 C232 H232 119.7 . . ?
C232 C233 C234 120.6(3) . . ?
C232 C233 H233 119.7 . . ?
C234 C233 H233 119.7 . . ?
C235 C234 C233 118.4(3) . . ?
C235 C234 C237 120.5(3) . . ?
C233 C234 C237 121.0(3) . . ?
C234 C235 C236 121.2(3) . . ?
C234 C235 H235 119.4 . . ?
C236 C235 H235 119.4 . . ?
C231 C236 C235 119.9(3) . . ?
C231 C236 H236 120.1 . . ?
C235 C236 H236 120.1 . . ?
C234 C237 H23A 109.5 . . ?
C234 C237 H23B 109.5 . . ?
H23A C237 H23B 109.5 . . ?
C234 C237 H23C 109.5 . . ?
H23A C237 H23C 109.5 . . ?
H23B C237 H23C 109.5 . . ?
C320 C31 C310 121.4(3) . . ?
C320 C31 C330 117.9(3) . . ?
C310 C31 C330 119.7(3) . . ?
C310 O31 Nd1 137.13(18) . . ?
O31 C310 C31 123.3(3) . . ?
O31 C310 C311 115.3(3) . . ?
C31 C310 C311 121.3(3) . . ?
C316 C311 C312 117.5(3) . . ?
C316 C311 C310 125.2(3) . . ?
C312 C311 C310 117.2(3) . . ?
C313 C312 C311 120.8(4) . . ?
C313 C312 H312 119.6 . . ?
C311 C312 H312 119.6 . . ?
C314 C313 C312 122.4(4) . . ?
C314 C313 H313 118.8 . . ?
C312 C313 H313 118.8 . . ?
C313 C314 C315 116.9(4) . . ?
C313 C314 C317 121.6(5) . . ?
C315 C314 C317 121.4(5) . . ?
C314 C315 C316 121.7(4) . . ?
C314 C315 H315 119.2 . . ?
C316 C315 H315 119.2 . . ?
C311 C316 C315 120.7(4) . . ?
C311 C316 H316 119.6 . . ?
C315 C316 H316 119.6 . . ?
C314 C317 H31A 109.5 . . ?
C314 C317 H31B 109.5 . . ?
H31A C317 H31B 109.5 . . ?
C314 C317 H31C 109.5 . . ?
H31A C317 H31C 109.5 . . ?
H31B C317 H31C 109.5 . . ?
C320 O32 Nd1 134.01(18) . . ?
C320 O32 Rb1 122.13(17) . . ?
Nd1 O32 Rb1 101.92(6) . . ?
O32 C320 C31 124.2(3) . . ?
O32 C320 C321 115.0(3) . . ?
C31 C320 C321 120.8(3) . . ?
O32 C320 Rb1 40.97(14) . . ?
C31 C320 Rb1 162.3(2) . . ?
C321 C320 Rb1 74.90(15) . . ?
C326 C321 C322 118.8(3) . . ?
C326 C321 C320 123.9(3) . . ?
C322 C321 C320 117.2(3) . . ?
C326 C321 Rb1 122.3(2) . . ?
C322 C321 Rb1 62.40(16) . . ?
C320 C321 Rb1 81.58(16) . . ?
C323 C322 C321 120.5(3) . . ?
C323 C322 Rb1 106.4(2) . . ?
C321 C322 Rb1 94.88(18) . . ?
C323 C322 H322 119.7 . . ?
C321 C322 H322 119.7 . . ?
Rb1 C322 H322 68.3 . . ?
C322 C323 C324 120.6(3) . . ?
C322 C323 H323 119.7 . . ?
C324 C323 H323 119.7 . . ?
C323 C324 C325 118.8(3) . . ?
C323 C324 C327 119.6(3) . . ?
C325 C324 C327 121.6(3) . . ?
C326 C325 C324 120.8(3) . . ?
C326 C325 H325 119.6 . . ?
C324 C325 H325 119.6 . . ?
C325 C326 C321 120.3(3) . . ?
C325 C326 H326 119.8 . . ?
C321 C326 H326 119.8 . . ?
C324 C327 H32A 109.5 . . ?
C324 C327 H32B 109.5 . . ?
H32A C327 H32B 109.5 . . ?
C324 C327 H32C 109.5 . . ?
H32A C327 H32C 109.5 . . ?
H32B C327 H32C 109.5 . . ?
O33 C330 C331 120.0(3) . . ?
O33 C330 C31 122.0(4) . . ?
C331 C330 C31 117.9(3) . . ?
C336 C331 C332 118.6(4) . . ?
C336 C331 C330 121.9(3) . . ?
C332 C331 C330 119.3(4) . . ?
C333 C332 C331 119.7(5) . . ?
C333 C332 H332 120.1 . . ?
C331 C332 H332 120.1 . . ?
C332 C333 C334 121.5(4) . . ?
C332 C333 H333 119.2 . . ?
C334 C333 H333 119.2 . . ?
C335 C334 C333 117.9(5) . . ?
C335 C334 C337 121.2(6) . . ?
C333 C334 C337 120.9(5) . . ?
C334 C335 C336 120.8(5) . . ?
C334 C335 H335 119.6 . . ?
C336 C335 H335 119.6 . . ?
C331 C336 C335 121.3(4) . . ?
C331 C336 H336 119.4 . . ?
C335 C336 H336 119.4 . . ?
C334 C337 H33A 109.5 . . ?
C334 C337 H33B 109.5 . . ?
H33A C337 H33B 109.5 . . ?
C334 C337 H33C 109.5 . . ?
H33A C337 H33C 109.5 . . ?
H33B C337 H33C 109.5 . . ?
C410 C41 C420 120.5(3) . . ?
C410 C41 C430 118.5(3) . . ?
C420 C41 C430 121.0(3) . . ?
C410 O41 Nd1 126.48(18) . . ?
C410 O41 Rb1 131.93(17) . . ?
Nd1 O41 Rb1 101.54(7) . . ?
O41 C410 C41 123.9(3) . . ?
O41 C410 C411 113.0(3) . . ?
C41 C410 C411 122.9(3) . . ?
C412 C411 C416 119.0(3) . . ?
C412 C411 C410 124.8(3) . . ?
C416 C411 C410 115.2(3) . . ?
C411 C412 C413 119.7(3) . . ?
C411 C412 H412 120.1 . . ?
C413 C412 H412 120.1 . . ?
C414 C413 C412 121.8(3) . . ?
C414 C413 H413 119.1 . . ?
C412 C413 H413 119.1 . . ?
C415 C414 C413 117.8(3) . . ?
C415 C414 C417 120.6(4) . . ?
C413 C414 C417 121.6(4) . . ?
C414 C415 C416 120.8(3) . . ?
C414 C415 H415 119.6 . . ?
C416 C415 H415 119.6 . . ?
C415 C416 C411 120.9(3) . . ?
C415 C416 H416 119.6 . . ?
C411 C416 H416 119.6 . . ?
C414 C417 H41A 109.5 . . ?
C414 C417 H41B 109.5 . . ?
H41A C417 H41B 109.5 . . ?
C414 C417 H41C 109.5 . . ?
H41A C417 H41C 109.5 . . ?
H41B C417 H41C 109.5 . . ?
C420 O42 Nd1 133.57(19) . . ?
O42 C420 C41 123.4(3) . . ?
O42 C420 C421 115.0(3) . . ?
C41 C420 C421 121.6(3) . . ?
C422 C421 C426 119.0(3) . . ?
C422 C421 C420 122.8(3) . . ?
C426 C421 C420 118.1(3) . . ?
C423 C422 C421 120.1(3) . . ?
C423 C422 H422 120.0 . . ?
C421 C422 H422 120.0 . . ?
C422 C423 C424 121.4(3) . . ?
C422 C423 H423 119.3 . . ?
C424 C423 H423 119.3 . . ?
C423 C424 C425 118.0(3) . . ?
C423 C424 C427 120.6(3) . . ?
C425 C424 C427 121.4(4) . . ?
C426 C425 C424 121.3(3) . . ?
C426 C425 H425 119.3 . . ?
C424 C425 H425 119.3 . . ?
C425 C426 C421 120.2(3) . . ?
C425 C426 H426 119.9 . . ?
C421 C426 H426 119.9 . . ?
C424 C427 H42A 109.5 . . ?
C424 C427 H42B 109.5 . . ?
H42A C427 H42B 109.5 . . ?
C424 C427 H42C 109.5 . . ?
H42A C427 H42C 109.5 . . ?
H42B C427 H42C 109.5 . . ?
C430 O43 Rb1 163.6(2) . 2_666 ?
O43 C430 C431 120.2(3) . . ?
O43 C430 C41 121.7(3) . . ?
C431 C430 C41 118.0(3) . . ?
C436 C431 C432 118.1(3) . . ?
C436 C431 C430 122.0(3) . . ?
C432 C431 C430 119.8(3) . . ?
C433 C432 C431 120.3(4) . . ?
C433 C432 H432 119.9 . . ?
C431 C432 H432 119.9 . . ?
C432 C433 C434 122.1(3) . . ?
C432 C433 H433 119.0 . . ?
C434 C433 H433 119.0 . . ?
C433 C434 C435 118.0(3) . . ?
C433 C434 C437 121.5(4) . . ?
C435 C434 C437 120.5(4) . . ?
C436 C435 C434 120.2(4) . . ?
C436 C435 H435 119.9 . . ?
C434 C435 H435 119.9 . . ?
C431 C436 C435 121.3(3) . . ?
C431 C436 H436 119.3 . . ?
C435 C436 H436 119.3 . . ?
C434 C437 H43A 109.5 . . ?
C434 C437 H43B 109.5 . . ?
H43A C437 H43B 109.5 . . ?
C434 C437 H43C 109.5 . . ?
H43A C437 H43C 109.5 . . ?
H43B C437 H43C 109.5 . . ?
H1AO O1 H1BO 109.1(14) . . ?

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
Nd1 O11 C110 C11 19.2(5) . . . . ?
Nd1 O11 C110 C111 -157.2(2) . . . . ?
C120 C11 C110 O11 -21.3(5) . . . . ?
C130 C11 C110 O11 165.1(3) . . . . ?
C120 C11 C110 C111 154.9(3) . . . . ?
C130 C11 C110 C111 -18.7(4) . . . . ?
O11 C110 C111 C112 135.7(3) . . . . ?
C11 C110 C111 C112 -40.8(4) . . . . ?
O11 C110 C111 C116 -39.1(4) . . . . ?
C11 C110 C111 C116 144.4(3) . . . . ?
C116 C111 C112 C113 1.9(5) . . . . ?
C110 C111 C112 C113 -173.0(3) . . . . ?
C111 C112 C113 C114 -0.6(5) . . . . ?
C112 C113 C114 C115 -1.4(5) . . . . ?
C112 C113 C114 C117 177.0(3) . . . . ?
C113 C114 C115 C116 2.1(5) . . . . ?
C117 C114 C115 C116 -176.2(3) . . . . ?
C114 C115 C116 C111 -0.9(6) . . . . ?
C112 C111 C116 C115 -1.2(5) . . . . ?
C110 C111 C116 C115 173.8(3) . . . . ?
Nd1 O12 C120 C11 34.4(4) . . . . ?
Nd1 O12 C120 C121 -146.3(2) . . . . ?
C110 C11 C120 O12 -4.3(5) . . . . ?
C130 C11 C120 O12 169.3(3) . . . . ?
C110 C11 C120 C121 176.5(3) . . . . ?
C130 C11 C120 C121 -9.9(4) . . . . ?
O12 C120 C121 C122 -54.9(4) . . . . ?
C11 C120 C121 C122 124.4(3) . . . . ?
O12 C120 C121 C126 124.1(3) . . . . ?
C11 C120 C121 C126 -56.6(4) . . . . ?
C126 C121 C122 C123 0.0(5) . . . . ?
C120 C121 C122 C123 179.1(3) . . . . ?
C121 C122 C123 C124 -0.8(5) . . . . ?
C122 C123 C124 C125 0.7(5) . . . . ?
C122 C123 C124 C127 179.3(3) . . . . ?
C123 C124 C125 C126 0.0(5) . . . . ?
C127 C124 C125 C126 -178.5(3) . . . . ?
C124 C125 C126 C121 -0.8(5) . . . . ?
C122 C121 C126 C125 0.7(5) . . . . ?
C120 C121 C126 C125 -178.3(3) . . . . ?
C120 C11 C130 O13 -44.5(4) . . . . ?
C110 C11 C130 O13 129.1(3) . . . . ?
C120 C11 C130 C131 133.4(3) . . . . ?
C110 C11 C130 C131 -53.0(4) . . . . ?
O13 C130 C131 C136 169.5(3) . . . . ?
C11 C130 C131 C136 -8.5(5) . . . . ?
O13 C130 C131 C132 -9.1(4) . . . . ?
C11 C130 C131 C132 173.0(3) . . . . ?
C136 C131 C132 C133 1.3(5) . . . . ?
C130 C131 C132 C133 179.9(3) . . . . ?
C131 C132 C133 C134 0.6(5) . . . . ?
C132 C133 C134 C135 -2.0(5) . . . . ?
C132 C133 C134 C137 176.0(4) . . . . ?
C133 C134 C135 C136 1.6(5) . . . . ?
C137 C134 C135 C136 -176.4(4) . . . . ?
C134 C135 C136 C131 0.2(5) . . . . ?
C132 C131 C136 C135 -1.7(5) . . . . ?
C130 C131 C136 C135 179.8(3) . . . . ?
Nd1 O21 C210 C21 -23.7(4) . . . . ?
Rb1 O21 C210 C21 159.2(2) . . . . ?
Nd1 O21 C210 C211 159.49(19) . . . . ?
Rb1 O21 C210 C211 -17.6(3) . . . . ?
C220 C21 C210 O21 -1.0(4) . . . . ?
C230 C21 C210 O21 176.5(3) . . . . ?
C220 C21 C210 C211 175.6(3) . . . . ?
C230 C21 C210 C211 -6.9(4) . . . . ?
O21 C210 C211 C212 -43.0(4) . . . . ?
C21 C210 C211 C212 140.1(3) . . . . ?
O21 C210 C211 C216 135.6(3) . . . . ?
C21 C210 C211 C216 -41.2(4) . . . . ?
C216 C211 C212 C213 -0.3(4) . . . . ?
C210 C211 C212 C213 178.4(3) . . . . ?
C216 C211 C212 Rb1 -116.2(2) . . . . ?
C210 C211 C212 Rb1 62.6(2) . . . . ?
C211 C212 C213 C214 -1.1(4) . . . . ?
Rb1 C212 C213 C214 106.2(3) . . . . ?
C212 C213 C214 C215 1.9(4) . . . . ?
C212 C213 C214 C217 -175.2(3) . . . . ?
C213 C214 C215 C216 -1.3(4) . . . . ?
C217 C214 C215 C216 175.8(3) . . . . ?
C214 C215 C216 C211 0.0(4) . . . . ?
C212 C211 C216 C215 0.9(4) . . . . ?
C210 C211 C216 C215 -177.8(3) . . . . ?
Nd1 O22 C220 C21 3.9(5) . . . . ?
Nd1 O22 C220 C221 -173.9(2) . . . . ?
C210 C21 C220 O22 10.6(4) . . . . ?
C230 C21 C220 O22 -166.9(3) . . . . ?
C210 C21 C220 C221 -171.9(3) . . . . ?
C230 C21 C220 C221 10.5(4) . . . . ?
O22 C220 C221 C222 -118.0(3) . . . . ?
C21 C220 C221 C222 64.3(4) . . . . ?
O22 C220 C221 C226 50.8(4) . . . . ?
C21 C220 C221 C226 -126.9(3) . . . . ?
C226 C221 C222 C223 -0.3(4) . . . . ?
C220 C221 C222 C223 168.5(3) . . . . ?
C226 C221 C222 Rb1 138.2(2) . . . 2_656 ?
C220 C221 C222 Rb1 -53.1(4) . . . 2_656 ?
C221 C222 C223 C224 0.6(5) . . . . ?
Rb1 C222 C223 C224 -150.0(3) 2_656 . . . ?
C222 C223 C224 C225 0.1(5) . . . . ?
C222 C223 C224 C227 -177.5(3) . . . . ?
C223 C224 C225 C226 -1.1(5) . . . . ?
C227 C224 C225 C226 176.6(3) . . . . ?
C224 C225 C226 C221 1.4(5) . . . . ?
C222 C221 C226 C225 -0.7(4) . . . . ?
C220 C221 C226 C225 -170.0(3) . . . . ?
Rb1 O23 C230 C21 -52.9(7) 2_656 . . . ?
Rb1 O23 C230 C231 128.6(5) 2_656 . . . ?
C210 C21 C230 O23 126.2(3) . . . . ?
C220 C21 C230 O23 -56.3(4) . . . . ?
C210 C21 C230 C231 -55.3(4) . . . . ?
C220 C21 C230 C231 122.3(3) . . . . ?
O23 C230 C231 C236 156.2(3) . . . . ?
C21 C230 C231 C236 -22.4(4) . . . . ?
O23 C230 C231 C232 -22.2(4) . . . . ?
C21 C230 C231 C232 159.2(3) . . . . ?
C236 C231 C232 C233 -0.3(5) . . . . ?
C230 C231 C232 C233 178.1(3) . . . . ?
C231 C232 C233 C234 -1.0(5) . . . . ?
C232 C233 C234 C235 1.6(5) . . . . ?
C232 C233 C234 C237 -176.1(3) . . . . ?
C233 C234 C235 C236 -1.0(5) . . . . ?
C237 C234 C235 C236 176.8(3) . . . . ?
C232 C231 C236 C235 0.9(5) . . . . ?
C230 C231 C236 C235 -177.5(3) . . . . ?
C234 C235 C236 C231 -0.3(5) . . . . ?
Nd1 O31 C310 C31 -20.0(5) . . . . ?
Nd1 O31 C310 C311 155.9(2) . . . . ?
C320 C31 C310 O31 -7.8(5) . . . . ?
C330 C31 C310 O31 160.6(3) . . . . ?
C320 C31 C310 C311 176.5(3) . . . . ?
C330 C31 C310 C311 -15.1(5) . . . . ?
O31 C310 C311 C316 132.7(4) . . . . ?
C31 C310 C311 C316 -51.2(5) . . . . ?
O31 C310 C311 C312 -42.6(4) . . . . ?
C31 C310 C311 C312 133.4(4) . . . . ?
C316 C311 C312 C313 1.3(6) . . . . ?
C310 C311 C312 C313 177.0(4) . . . . ?
C311 C312 C313 C314 -0.4(8) . . . . ?
C312 C313 C314 C315 -1.2(8) . . . . ?
C312 C313 C314 C317 -178.8(5) . . . . ?
C313 C314 C315 C316 1.8(8) . . . . ?
C317 C314 C315 C316 179.5(5) . . . . ?
C312 C311 C316 C315 -0.7(6) . . . . ?
C310 C311 C316 C315 -176.0(4) . . . . ?
C314 C315 C316 C311 -0.8(8) . . . . ?
Nd1 O32 C320 C31 32.1(4) . . . . ?
Rb1 O32 C320 C31 -166.9(2) . . . . ?
Nd1 O32 C320 C321 -148.3(2) . . . . ?
Rb1 O32 C320 C321 12.7(3) . . . . ?
Nd1 O32 C320 Rb1 -161.0(3) . . . . ?
C310 C31 C320 O32 1.6(5) . . . . ?
C330 C31 C320 O32 -167.0(3) . . . . ?
C310 C31 C320 C321 -178.0(3) . . . . ?
C330 C31 C320 C321 13.4(4) . . . . ?
C310 C31 C320 Rb1 -27.6(9) . . . . ?
C330 C31 C320 Rb1 163.8(5) . . . . ?
O32 C320 C321 C326 -132.0(3) . . . . ?
C31 C320 C321 C326 47.6(4) . . . . ?
Rb1 C320 C321 C326 -123.4(3) . . . . ?
O32 C320 C321 C322 44.4(4) . . . . ?
C31 C320 C321 C322 -136.0(3) . . . . ?
Rb1 C320 C321 C322 52.9(2) . . . . ?
O32 C320 C321 Rb1 -8.6(2) . . . . ?
C31 C320 C321 Rb1 171.0(3) . . . . ?
C326 C321 C322 C323 1.3(5) . . . . ?
C320 C321 C322 C323 -175.3(3) . . . . ?
Rb1 C321 C322 C323 -112.3(3) . . . . ?
C326 C321 C322 Rb1 113.6(3) . . . . ?
C320 C321 C322 Rb1 -63.0(3) . . . . ?
C321 C322 C323 C324 1.2(5) . . . . ?
Rb1 C322 C323 C324 -104.8(3) . . . . ?
C322 C323 C324 C325 -2.7(5) . . . . ?
C322 C323 C324 C327 177.1(3) . . . . ?
C323 C324 C325 C326 1.7(5) . . . . ?
C327 C324 C325 C326 -178.1(3) . . . . ?
C324 C325 C326 C321 0.8(5) . . . . ?
C322 C321 C326 C325 -2.3(5) . . . . ?
C320 C321 C326 C325 174.0(3) . . . . ?
Rb1 C321 C326 C325 71.6(4) . . . . ?
C320 C31 C330 O33 -112.9(4) . . . . ?
C310 C31 C330 O33 78.3(4) . . . . ?
C320 C31 C330 C331 69.4(4) . . . . ?
C310 C31 C330 C331 -99.4(4) . . . . ?
O33 C330 C331 C336 -161.5(4) . . . . ?
C31 C330 C331 C336 16.3(5) . . . . ?
O33 C330 C331 C332 14.0(5) . . . . ?
C31 C330 C331 C332 -168.3(3) . . . . ?
C336 C331 C332 C333 1.1(6) . . . . ?
C330 C331 C332 C333 -174.5(4) . . . . ?
C331 C332 C333 C334 1.5(7) . . . . ?
C332 C333 C334 C335 -3.3(7) . . . . ?
C332 C333 C334 C337 178.0(5) . . . . ?
C333 C334 C335 C336 2.4(7) . . . . ?
C337 C334 C335 C336 -178.9(4) . . . . ?
C332 C331 C336 C335 -2.0(6) . . . . ?
C330 C331 C336 C335 173.5(4) . . . . ?
C334 C335 C336 C331 0.2(6) . . . . ?
Nd1 O41 C410 C41 48.7(4) . . . . ?
Rb1 O41 C410 C41 -134.3(2) . . . . ?
Nd1 O41 C410 C411 -125.8(2) . . . . ?
Rb1 O41 C410 C411 51.2(3) . . . . ?
C420 C41 C410 O41 -2.8(4) . . . . ?
C430 C41 C410 O41 179.3(3) . . . . ?
C420 C41 C410 C411 171.2(3) . . . . ?
C430 C41 C410 C411 -6.7(4) . . . . ?
O41 C410 C411 C412 -84.2(4) . . . . ?
C41 C410 C411 C412 101.2(4) . . . . ?
O41 C410 C411 C416 84.4(3) . . . . ?
C41 C410 C411 C416 -90.2(4) . . . . ?
C416 C411 C412 C413 0.6(5) . . . . ?
C410 C411 C412 C413 168.8(3) . . . . ?
C411 C412 C413 C414 0.0(5) . . . . ?
C412 C413 C414 C415 -0.1(5) . . . . ?
C412 C413 C414 C417 -179.0(4) . . . . ?
C413 C414 C415 C416 -0.4(6) . . . . ?
C417 C414 C415 C416 178.5(4) . . . . ?
C414 C415 C416 C411 1.0(6) . . . . ?
C412 C411 C416 C415 -1.1(5) . . . . ?
C410 C411 C416 C415 -170.4(3) . . . . ?
Nd1 O42 C420 C41 -20.8(4) . . . . ?
Nd1 O42 C420 C421 160.2(2) . . . . ?
C410 C41 C420 O42 -12.3(5) . . . . ?
C430 C41 C420 O42 165.6(3) . . . . ?
C410 C41 C420 C421 166.6(3) . . . . ?
C430 C41 C420 C421 -15.5(4) . . . . ?
O42 C420 C421 C422 143.5(3) . . . . ?
C41 C420 C421 C422 -35.5(4) . . . . ?
O42 C420 C421 C426 -31.5(4) . . . . ?
C41 C420 C421 C426 149.5(3) . . . . ?
C426 C421 C422 C423 -0.3(5) . . . . ?
C420 C421 C422 C423 -175.3(3) . . . . ?
C421 C422 C423 C424 -0.7(5) . . . . ?
C422 C423 C424 C425 0.5(5) . . . . ?
C422 C423 C424 C427 -179.6(4) . . . . ?
C423 C424 C425 C426 0.9(6) . . . . ?
C427 C424 C425 C426 -179.1(4) . . . . ?
C424 C425 C426 C421 -1.9(5) . . . . ?
C422 C421 C426 C425 1.6(5) . . . . ?
C420 C421 C426 C425 176.9(3) . . . . ?
Rb1 O43 C430 C431 56.3(8) 2_666 . . . ?
Rb1 O43 C430 C41 -126.7(6) 2_666 . . . ?
C410 C41 C430 O43 -61.1(4) . . . . ?
C420 C41 C430 O43 120.9(3) . . . . ?
C410 C41 C430 C431 115.9(3) . . . . ?
C420 C41 C430 C431 -62.0(4) . . . . ?
O43 C430 C431 C436 161.8(3) . . . . ?
C41 C430 C431 C436 -15.3(4) . . . . ?
O43 C430 C431 C432 -15.0(4) . . . . ?
C41 C430 C431 C432 167.9(3) . . . . ?
C436 C431 C432 C433 0.5(5) . . . . ?
C430 C431 C432 C433 177.5(3) . . . . ?
C431 C432 C433 C434 -1.1(5) . . . . ?
C432 C433 C434 C435 0.6(5) . . . . ?
C432 C433 C434 C437 180.0(3) . . . . ?
C433 C434 C435 C436 0.5(5) . . . . ?
C437 C434 C435 C436 -178.9(3) . . . . ?
C432 C431 C436 C435 0.6(5) . . . . ?
C430 C431 C436 C435 -176.3(3) . . . . ?
C434 C435 C436 C431 -1.1(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
_geom_hbond_publ_flag
O1 H1AO O31 0.852(5) 2.22(5) 2.989(6) 151(8) . yes
O1 H1BO O22 0.852(5) 2.29(5) 3.006(6) 142(7) . yes

_refine_diff_density_max         0.840
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.066

####################################################################### 
# 
# 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_mxm256la
_database_code_depnum_ccdc_archive 'CCDC 1829214'
_audit_update_record             
;
2018-03-13 deposited with the CCDC.
2018-07-20 downloaded from the CCDC.
;

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

# 6. CRYSTALLOGRAPHY

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C180 H132 Nd2 O26 Rb2, 2(C2 H6 O)'
_chemical_formula_sum            'C184 H144 Nd2 O28 Rb2'
_chemical_formula_weight         3262.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 '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                   14.0539(2)
_cell_length_b                   14.7835(3)
_cell_length_c                   19.7708(4)
_cell_angle_alpha                99.829(2)
_cell_angle_beta                 107.431(2)
_cell_angle_gamma                90.137(2)
_cell_volume                     3855.27(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    18941
_cell_measurement_theta_min      2.119
_cell_measurement_theta_max      29.698
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0082236
_diffrn_orient_matrix_UB_12      -0.0350404
_diffrn_orient_matrix_UB_13      0.0212177
_diffrn_orient_matrix_UB_21      0.0383354
_diffrn_orient_matrix_UB_22      -0.0163042
_diffrn_orient_matrix_UB_23      -0.0146855
_diffrn_orient_matrix_UB_31      0.0356397
_diffrn_orient_matrix_UB_32      0.0297516
_diffrn_orient_matrix_UB_33      0.0282009

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_F_000             1666
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.367
_shelx_estimated_absorpt_T_min   0.677
_shelx_estimated_absorpt_T_max   0.853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.85483
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur-S, Sapphire3 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0009
_diffrn_reflns_number            84599
_diffrn_reflns_av_unetI/netI     0.0766
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.008
_diffrn_reflns_theta_max         32.352
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             25545
_reflns_number_gt                19518
_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    'SHELXS (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'
_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)+(0.0430P)²+1.5500P] 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         25545
_refine_ls_number_parameters     961
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0496
_refine_ls_wR_factor_ref         0.1069
_refine_ls_wR_factor_gt          0.0959
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.003
_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
Nd1 Nd 0.53158(2) 0.23830(2) 0.18123(2) 0.01457(4) Uani 1 1 d . . . . .
Rb1 Rb 0.35894(2) 0.00123(2) 0.15708(2) 0.02105(6) Uani 1 1 d . . . . .
C11 C 0.26732(18) 0.32050(18) 0.09756(14) 0.0190(5) Uani 1 1 d . . . . .
O11 O 0.35446(12) 0.19088(12) 0.13370(9) 0.0184(4) Uani 1 1 d . . . . .
C110 C 0.27698(18) 0.23709(18) 0.12393(13) 0.0181(5) Uani 1 1 d . . . . .
C111 C 0.19254(18) 0.19866(18) 0.14503(15) 0.0207(5) Uani 1 1 d . . . . .
C112 C 0.14827(19) 0.11139(19) 0.11378(16) 0.0243(6) Uani 1 1 d . . . . .
H112 H 0.1680 0.0763 0.0758 0.029 Uiso 1 1 calc R U . . .
C113 C 0.0755(2) 0.0749(2) 0.13742(18) 0.0311(7) Uani 1 1 d . . . . .
H113 H 0.0450 0.0154 0.1154 0.037 Uiso 1 1 calc R U . . .
C114 C 0.0476(2) 0.1256(2) 0.1932(2) 0.0394(8) Uani 1 1 d . . . . .
H114 H -0.0014 0.1007 0.2101 0.047 Uiso 1 1 calc R U . . .
C115 C 0.0907(3) 0.2118(2) 0.2241(2) 0.0462(9) Uani 1 1 d . . . . .
H115 H 0.0710 0.2465 0.2623 0.055 Uiso 1 1 calc R U . . .
C116 C 0.1629(2) 0.2493(2) 0.20033(18) 0.0350(7) Uani 1 1 d . . . . .
H116 H 0.1918 0.3095 0.2219 0.042 Uiso 1 1 calc R U . . .
O12 O 0.43917(13) 0.34502(13) 0.11162(10) 0.0228(4) Uani 1 1 d . . . . .
C120 C 0.34949(18) 0.36377(17) 0.08515(14) 0.0186(5) Uani 1 1 d . . . . .
C121 C 0.33353(18) 0.43253(18) 0.03633(15) 0.0199(5) Uani 1 1 d . . . . .
C122 C 0.4014(2) 0.5075(2) 0.05270(17) 0.0290(6) Uani 1 1 d . . . . .
H122 H 0.4537 0.5177 0.0971 0.035 Uiso 1 1 calc R U . . .
C123 C 0.3935(2) 0.5670(2) 0.00505(19) 0.0367(8) Uani 1 1 d . . . . .
H123 H 0.4394 0.6189 0.0174 0.044 Uiso 1 1 calc R U . . .
C124 C 0.3196(2) 0.5520(2) -0.06049(18) 0.0360(7) Uani 1 1 d . . . . .
H124 H 0.3144 0.5936 -0.0930 0.043 Uiso 1 1 calc R U . . .
C125 C 0.2532(2) 0.4761(2) -0.07877(17) 0.0326(7) Uani 1 1 d . . . . .
H125 H 0.2037 0.4641 -0.1246 0.039 Uiso 1 1 calc R U . . .
C126 C 0.2593(2) 0.4174(2) -0.02973(16) 0.0258(6) Uani 1 1 d . . . . .
H126 H 0.2122 0.3665 -0.0416 0.031 Uiso 1 1 calc R U . . .
O13 O 0.09588(13) 0.30843(13) 0.03110(11) 0.0267(4) Uani 1 1 d . . . . .
C130 C 0.16497(19) 0.35626(18) 0.07550(15) 0.0207(5) Uani 1 1 d . . . . .
C131 C 0.14648(19) 0.44948(18) 0.11101(14) 0.0211(5) Uani 1 1 d . . . . .
C132 C 0.0511(2) 0.4822(2) 0.08723(16) 0.0266(6) Uani 1 1 d . . . . .
H132 H 0.0007 0.4461 0.0487 0.032 Uiso 1 1 calc R U . . .
C133 C 0.0300(2) 0.5671(2) 0.11967(18) 0.0355(7) Uani 1 1 d . . . . .
H133 H -0.0347 0.5893 0.1030 0.043 Uiso 1 1 calc R U . . .
C134 C 0.1018(3) 0.6191(2) 0.17555(19) 0.0421(8) Uani 1 1 d . . . . .
H134 H 0.0868 0.6772 0.1977 0.050 Uiso 1 1 calc R U . . .
C135 C 0.1958(3) 0.5872(2) 0.19975(19) 0.0440(9) Uani 1 1 d . . . . .
H135 H 0.2455 0.6235 0.2386 0.053 Uiso 1 1 calc R U . . .
C136 C 0.2182(2) 0.5029(2) 0.16784(17) 0.0340(7) Uani 1 1 d . . . . .
H136 H 0.2832 0.4813 0.1850 0.041 Uiso 1 1 calc R U . . .
C21 C 0.65683(17) 0.05978(17) 0.07753(13) 0.0165(5) Uani 1 1 d . . . . .
O21 O 0.59595(13) 0.21007(12) 0.08045(9) 0.0191(4) Uani 1 1 d . . . . .
C210 C 0.65320(17) 0.15146(17) 0.06286(13) 0.0166(5) Uani 1 1 d . . . . .
C211 C 0.72291(18) 0.18419(18) 0.02647(14) 0.0201(5) Uani 1 1 d . . . . .
C212 C 0.6861(2) 0.2133(2) -0.03899(16) 0.0263(6) Uani 1 1 d . . . . .
H212 H 0.6161 0.2101 -0.0624 0.032 Uiso 1 1 calc R U . . .
C213 C 0.7514(2) 0.2471(2) -0.07027(18) 0.0381(8) Uani 1 1 d . . . . .
H213 H 0.7264 0.2658 -0.1157 0.046 Uiso 1 1 calc R U . . .
C214 C 0.8534(2) 0.2536(3) -0.0353(2) 0.0434(9) Uani 1 1 d . . . . .
H214 H 0.8980 0.2775 -0.0565 0.052 Uiso 1 1 calc R U . . .
C215 C 0.8900(2) 0.2255(3) 0.0301(2) 0.0454(9) Uani 1 1 d . . . . .
H215 H 0.9599 0.2303 0.0541 0.055 Uiso 1 1 calc R U . . .
C216 C 0.8250(2) 0.1903(2) 0.06100(18) 0.0340(7) Uani 1 1 d . . . . .
H216 H 0.8503 0.1703 0.1059 0.041 Uiso 1 1 calc R U . . .
O22 O 0.53218(13) 0.07564(12) 0.13667(10) 0.0200(4) Uani 1 1 d . . . . .
C220 C 0.59229(17) 0.02703(17) 0.11143(13) 0.0164(5) Uani 1 1 d . . . . .
C221 C 0.58878(17) -0.07205(17) 0.11870(14) 0.0178(5) Uani 1 1 d . . . . .
C222 C 0.58842(19) -0.0935(2) 0.18452(15) 0.0240(6) Uani 1 1 d . . . . .
H222 H 0.5882 -0.0456 0.2232 0.029 Uiso 1 1 calc R U . . .
C223 C 0.5884(2) -0.1842(2) 0.19382(18) 0.0324(7) Uani 1 1 d . . . . .
H223 H 0.5893 -0.1985 0.2390 0.039 Uiso 1 1 calc R U . . .
C224 C 0.5871(2) -0.2541(2) 0.13701(19) 0.0350(7) Uani 1 1 d . . . . .
H224 H 0.5878 -0.3163 0.1435 0.042 Uiso 1 1 calc R U . . .
C225 C 0.5847(2) -0.2337(2) 0.07129(18) 0.0287(6) Uani 1 1 d . . . . .
H225 H 0.5821 -0.2821 0.0323 0.034 Uiso 1 1 calc R U . . .
C226 C 0.58606(18) -0.14318(18) 0.06154(15) 0.0215(5) Uani 1 1 d . . . . .
H226 H 0.5851 -0.1295 0.0161 0.026 Uiso 1 1 calc R U . . .
O23 O 0.72910(14) -0.01097(13) -0.01031(10) 0.0241(4) Uani 1 1 d . . . . .
C230 C 0.72752(18) -0.00168(18) 0.05223(14) 0.0183(5) Uani 1 1 d . . . . .
C231 C 0.80016(18) -0.05071(18) 0.10386(13) 0.0178(5) Uani 1 1 d . . . . .
C232 C 0.84462(18) -0.12708(18) 0.07709(15) 0.0206(5) Uani 1 1 d . . . . .
H232 H 0.8275 -0.1480 0.0265 0.025 Uiso 1 1 calc R U . . .
C233 C 0.9133(2) -0.17259(19) 0.12326(16) 0.0253(6) Uani 1 1 d . . . . .
H233 H 0.9432 -0.2247 0.1046 0.030 Uiso 1 1 calc R U . . .
C234 C 0.9385(2) -0.1420(2) 0.19708(16) 0.0306(7) Uani 1 1 d . . . . .
H234 H 0.9857 -0.1732 0.2290 0.037 Uiso 1 1 calc R U . . .
C235 C 0.8952(2) -0.0661(2) 0.22420(15) 0.0289(6) Uani 1 1 d . . . . .
H235 H 0.9130 -0.0453 0.2748 0.035 Uiso 1 1 calc R U . . .
C236 C 0.82580(19) -0.02016(19) 0.17806(14) 0.0222(5) Uani 1 1 d . . . . .
H236 H 0.7960 0.0318 0.1969 0.027 Uiso 1 1 calc R U . . .
C31 C 0.62778(19) 0.16847(19) 0.36899(14) 0.0218(5) Uani 1 1 d . . . . .
O31 O 0.67673(13) 0.18576(14) 0.26656(10) 0.0240(4) Uani 1 1 d . . . . .
C310 C 0.69699(19) 0.16534(18) 0.32839(14) 0.0204(5) Uani 1 1 d . . . . .
C311 C 0.80021(19) 0.13344(19) 0.35772(14) 0.0209(5) Uani 1 1 d . . . . .
C312 C 0.8802(2) 0.1781(2) 0.34704(15) 0.0254(6) Uani 1 1 d . . . . .
H312 H 0.8689 0.2276 0.3212 0.030 Uiso 1 1 calc R U . . .
C313 C 0.9767(2) 0.1507(2) 0.37397(16) 0.0293(6) Uani 1 1 d . . . . .
H313 H 1.0313 0.1825 0.3677 0.035 Uiso 1 1 calc R U . . .
C314 C 0.9930(2) 0.0770(2) 0.40996(15) 0.0309(7) Uani 1 1 d . . . . .
H314 H 1.0590 0.0585 0.4287 0.037 Uiso 1 1 calc R U . . .
C315 C 0.9139(2) 0.0302(2) 0.41871(15) 0.0298(6) Uani 1 1 d . . . . .
H315 H 0.9251 -0.0214 0.4423 0.036 Uiso 1 1 calc R U . . .
C316 C 0.8175(2) 0.0588(2) 0.39299(14) 0.0255(6) Uani 1 1 d . . . . .
H316 H 0.7631 0.0269 0.3996 0.031 Uiso 1 1 calc R U . . .
O32 O 0.48516(13) 0.15977(13) 0.26728(9) 0.0199(4) Uani 1 1 d . . . . .
C320 C 0.52377(19) 0.17392(19) 0.33464(14) 0.0211(5) Uani 1 1 d D . . . .
C321 C 0.4544(4) 0.2157(4) 0.3769(3) 0.0181(13) Uiso 0.5 1 d D . P A 1
C322 C 0.3513(4) 0.1908(4) 0.3476(3) 0.0272(12) Uiso 0.5 1 d . . P A 1
H322 H 0.3285 0.1451 0.3054 0.033 Uiso 0.5 1 calc R U P A 1
C323 C 0.2826(5) 0.2317(5) 0.3790(4) 0.0364(14) Uiso 0.5 1 d . . P A 1
H323 H 0.2135 0.2141 0.3583 0.044 Uiso 0.5 1 calc R U P A 1
C324 C 0.3143(5) 0.2975(4) 0.4401(3) 0.0315(13) Uiso 0.5 1 d . . P A 1
H324 H 0.2674 0.3258 0.4618 0.038 Uiso 0.5 1 calc R U P A 1
C325 C 0.4156(4) 0.3228(4) 0.4703(3) 0.0230(12) Uiso 0.5 1 d . . P A 1
H325 H 0.4376 0.3671 0.5134 0.028 Uiso 0.5 1 calc R U P A 1
C326 C 0.4845(5) 0.2846(5) 0.4385(4) 0.0241(16) Uiso 0.5 1 d . . P A 1
H326 H 0.5529 0.3052 0.4585 0.029 Uiso 0.5 1 calc R U P A 1
C31' C 0.4529(4) 0.1880(5) 0.3773(3) 0.0248(15) Uiso 0.5 1 d D . P A 2
C32' C 0.3616(5) 0.1412(5) 0.3525(4) 0.0341(14) Uiso 0.5 1 d . . P A 2
H32' H 0.3473 0.0928 0.3119 0.041 Uiso 0.5 1 calc R U P A 2
C33' C 0.2900(6) 0.1647(6) 0.3869(4) 0.0508(19) Uiso 0.5 1 d . . P A 2
H33' H 0.2270 0.1315 0.3707 0.061 Uiso 0.5 1 calc R U P A 2
C34' C 0.3102(6) 0.2355(6) 0.4439(5) 0.057(2) Uiso 0.5 1 d . . P A 2
H34' H 0.2608 0.2514 0.4670 0.068 Uiso 0.5 1 calc R U P A 2
C35' C 0.3996(6) 0.2839(6) 0.4683(4) 0.0435(18) Uiso 0.5 1 d . . P A 2
H35' H 0.4113 0.3345 0.5071 0.052 Uiso 0.5 1 calc R U P A 2
C36' C 0.4744(5) 0.2597(5) 0.4367(4) 0.0263(17) Uiso 0.5 1 d . . P A 2
H36' H 0.5384 0.2912 0.4551 0.032 Uiso 0.5 1 calc R U P A 2
O33 O 0.61856(16) 0.10911(15) 0.47098(11) 0.0365(5) Uani 1 1 d . . . . .
C330 C 0.6617(2) 0.1613(2) 0.44624(15) 0.0246(6) Uani 1 1 d . . . . .
C331 C 0.7475(2) 0.2220(2) 0.49708(14) 0.0238(6) Uani 1 1 d . . . . .
C332 C 0.8000(2) 0.1944(2) 0.56126(15) 0.0295(6) Uani 1 1 d . . . . .
H332 H 0.7852 0.1354 0.5698 0.035 Uiso 1 1 calc R U . . .
C333 C 0.8737(2) 0.2528(2) 0.61268(17) 0.0373(8) Uani 1 1 d . . . . .
H333 H 0.9104 0.2335 0.6560 0.045 Uiso 1 1 calc R U . . .
C334 C 0.8938(2) 0.3392(2) 0.60087(17) 0.0383(8) Uani 1 1 d . . . . .
H334 H 0.9438 0.3795 0.6365 0.046 Uiso 1 1 calc R U . . .
C335 C 0.8419(2) 0.3672(2) 0.53780(17) 0.0354(7) Uani 1 1 d . . . . .
H335 H 0.8562 0.4267 0.5300 0.042 Uiso 1 1 calc R U . . .
C336 C 0.7689(2) 0.3090(2) 0.48561(16) 0.0285(6) Uani 1 1 d . . . . .
H336 H 0.7334 0.3284 0.4420 0.034 Uiso 1 1 calc R U . . .
C41 C 0.6627(2) 0.45842(19) 0.31620(15) 0.0243(6) Uani 1 1 d . . . . .
O41 O 0.51693(14) 0.35819(13) 0.27470(11) 0.0281(4) Uani 1 1 d . . . . .
C410 C 0.5599(2) 0.43544(19) 0.30688(15) 0.0256(6) Uani 1 1 d . . . . .
C411 C 0.4956(2) 0.5043(2) 0.33349(16) 0.0304(7) Uani 1 1 d . . . . .
C412 C 0.4254(3) 0.4752(3) 0.3623(2) 0.0444(9) Uani 1 1 d . . . . .
H412 H 0.4191 0.4122 0.3655 0.053 Uiso 1 1 calc R U . . .
C413 C 0.3635(3) 0.5379(3) 0.3868(2) 0.0541(11) Uani 1 1 d . . . . .
H413 H 0.3177 0.5185 0.4091 0.065 Uiso 1 1 calc R U . . .
C414 C 0.3696(3) 0.6282(3) 0.3784(2) 0.0515(11) Uani 1 1 d . . . . .
H414 H 0.3272 0.6710 0.3944 0.062 Uiso 1 1 calc R U . . .
C415 C 0.4362(3) 0.6568(3) 0.3471(2) 0.0463(9) Uani 1 1 d . . . . .
H415 H 0.4386 0.7187 0.3403 0.056 Uiso 1 1 calc R U . . .
C416 C 0.5002(2) 0.5952(2) 0.32528(18) 0.0364(7) Uani 1 1 d . . . . .
H416 H 0.5475 0.6155 0.3046 0.044 Uiso 1 1 calc R U . . .
O42 O 0.66916(13) 0.35185(13) 0.21375(9) 0.0216(4) Uani 1 1 d . . . . .
C420 C 0.7130(2) 0.40691(18) 0.27116(14) 0.0218(5) Uani 1 1 d . . . . .
C421 C 0.8251(2) 0.41548(18) 0.29135(15) 0.0235(6) Uani 1 1 d . . . . .
C422 C 0.8706(2) 0.4102(2) 0.23755(17) 0.0299(6) Uani 1 1 d . . . . .
H422 H 0.8308 0.4021 0.1885 0.036 Uiso 1 1 calc R U . . .
C423 C 0.9740(2) 0.4168(2) 0.2550(2) 0.0406(8) Uani 1 1 d . . . . .
H423 H 1.0047 0.4163 0.2181 0.049 Uiso 1 1 calc R U . . .
C424 C 1.0325(2) 0.4240(2) 0.3259(2) 0.0424(9) Uani 1 1 d . . . . .
H424 H 1.1032 0.4278 0.3377 0.051 Uiso 1 1 calc R U . . .
C425 C 0.9884(2) 0.4257(2) 0.37962(19) 0.0371(8) Uani 1 1 d . . . . .
H425 H 1.0287 0.4288 0.4282 0.045 Uiso 1 1 calc R U . . .
C426 C 0.8850(2) 0.4228(2) 0.36276(16) 0.0288(6) Uani 1 1 d . . . . .
H426 H 0.8548 0.4258 0.4001 0.035 Uiso 1 1 calc R U . . .
O43 O 0.70764(17) 0.53645(15) 0.43705(11) 0.0361(5) Uani 1 1 d . . . . .
C430 C 0.7145(2) 0.5342(2) 0.37630(16) 0.0265(6) Uani 1 1 d . . . . .
C431 C 0.7717(2) 0.61140(19) 0.36250(16) 0.0268(6) Uani 1 1 d . . . . .
C432 C 0.8372(2) 0.6686(2) 0.42096(18) 0.0336(7) Uani 1 1 d . . . . .
H432 H 0.8487 0.6556 0.4681 0.040 Uiso 1 1 calc R U . . .
C433 C 0.8858(3) 0.7446(2) 0.4110(2) 0.0420(8) Uani 1 1 d . . . . .
H433 H 0.9308 0.7835 0.4512 0.050 Uiso 1 1 calc R U . . .
C434 C 0.8687(3) 0.7636(2) 0.3424(2) 0.0423(8) Uani 1 1 d . . . . .
H434 H 0.9013 0.8162 0.3356 0.051 Uiso 1 1 calc R U . . .
C435 C 0.8045(2) 0.7068(2) 0.28366(19) 0.0370(7) Uani 1 1 d . . . . .
H435 H 0.7937 0.7197 0.2366 0.044 Uiso 1 1 calc R U . . .
C436 C 0.7562(2) 0.6311(2) 0.29355(17) 0.0314(7) Uani 1 1 d . . . . .
H436 H 0.7120 0.5920 0.2531 0.038 Uiso 1 1 calc R U . . .
O1 O 0.3342(4) -0.0695(4) 0.2723(3) 0.0509(13) Uiso 0.5 1 d D . P B 1
H1 H 0.3754 -0.0542 0.3135 0.076 Uiso 0.5 1 calc R U P B 1
C2 C 0.2436(5) -0.1057(4) 0.2783(5) 0.049(2) Uiso 0.5 1 d D . P B 1
H2A H 0.2580 -0.1569 0.3056 0.059 Uiso 0.5 1 calc R U P B 1
H2B H 0.1979 -0.1303 0.2296 0.059 Uiso 0.5 1 calc R U P B 1
C3 C 0.1938(5) -0.0324(5) 0.3161(4) 0.0473(18) Uiso 0.5 1 d D . P B 1
H3A H 0.1318 -0.0585 0.3198 0.071 Uiso 0.5 1 calc R U P B 1
H3B H 0.2387 -0.0087 0.3646 0.071 Uiso 0.5 1 calc R U P B 1
H3C H 0.1786 0.0179 0.2888 0.071 Uiso 0.5 1 calc R U P B 1
O4 O 0.4640(4) -0.0209(3) 0.4074(3) 0.0535(13) Uiso 0.5 1 d D . P C 1
H4 H 0.5021 0.0252 0.4123 0.080 Uiso 0.5 1 calc R U P C 1
C5 C 0.5214(5) -0.0932(5) 0.4340(4) 0.0496(18) Uiso 0.5 1 d D . P C 1
H5A H 0.4758 -0.1437 0.4352 0.060 Uiso 0.5 1 calc R U P C 1
H5B H 0.5640 -0.0703 0.4841 0.060 Uiso 0.5 1 calc R U P C 1
C6 C 0.5865(7) -0.1302(6) 0.3890(6) 0.077(3) Uiso 0.5 1 d D . P C 1
H6A H 0.6246 -0.1798 0.4094 0.116 Uiso 0.5 1 calc R U P C 1
H6B H 0.5447 -0.1541 0.3396 0.116 Uiso 0.5 1 calc R U P C 1
H6C H 0.6328 -0.0808 0.3884 0.116 Uiso 0.5 1 calc R U P C 1
O1' O 0.3828(3) -0.0920(3) 0.2762(2) 0.0340(10) Uiso 0.5 1 d D . P B 2
H1' H 0.4400 -0.0838 0.3064 0.051 Uiso 0.5 1 calc R U P B 2
C2' C 0.3113(4) -0.1088(5) 0.3113(3) 0.0491(18) Uiso 0.5 1 d D . P B 2
H2'A H 0.3300 -0.0699 0.3598 0.059 Uiso 0.5 1 calc R U P B 2
H2'B H 0.3114 -0.1739 0.3171 0.059 Uiso 0.5 1 calc R U P B 2
C3' C 0.2087(4) -0.0879(6) 0.2687(4) 0.054(2) Uiso 0.5 1 d D . P B 2
H3'A H 0.1609 -0.0999 0.2938 0.081 Uiso 0.5 1 calc R U P B 2
H3'B H 0.2084 -0.0231 0.2635 0.081 Uiso 0.5 1 calc R U P B 2
H3'C H 0.1899 -0.1270 0.2209 0.081 Uiso 0.5 1 calc R U P B 2
O4' O 0.5642(4) -0.0661(4) 0.3817(3) 0.0546(14) Uiso 0.5 1 d D . P D 2
H4' H 0.5773 -0.0112 0.4029 0.082 Uiso 0.5 1 calc R U P D 2
C5' C 0.6051(6) -0.1259(6) 0.4312(5) 0.060(2) Uiso 0.5 1 d D . P D 2
H5'A H 0.5936 -0.1899 0.4045 0.072 Uiso 0.5 1 calc R U P D 2
H5'B H 0.5679 -0.1204 0.4670 0.072 Uiso 0.5 1 calc R U P D 2
C6' C 0.7096(5) -0.1098(7) 0.4694(4) 0.073(3) Uiso 0.5 1 d D . P D 2
H6'A H 0.7303 -0.1542 0.5019 0.109 Uiso 0.5 1 calc R U P D 2
H6'B H 0.7479 -0.1170 0.4349 0.109 Uiso 0.5 1 calc R U P D 2
H6'C H 0.7222 -0.0472 0.4976 0.109 Uiso 0.5 1 calc R U P D 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 O41 2.3895(18) . ?
Nd1 O12 2.3980(18) . ?
Nd1 O21 2.4002(17) . ?
Nd1 O22 2.4166(17) . ?
Nd1 O42 2.4169(17) . ?
Nd1 O11 2.4363(16) . ?
Nd1 O32 2.4500(18) . ?
Nd1 O31 2.4503(17) . ?
Nd1 Rb1 4.1340(3) . ?
Rb1 O1 2.772(5) . ?
Rb1 O23 2.8221(19) 2_655 ?
Rb1 O22 2.8332(17) . ?
Rb1 O1' 2.863(4) . ?
Rb1 O11 2.9161(18) . ?
Rb1 O32 3.0510(18) . ?
Rb1 C112 3.336(3) . ?
Rb1 C222 3.448(3) . ?
Rb1 C212 3.534(3) 2_655 ?
Rb1 C221 3.659(2) . ?
Rb1 C220 3.688(2) . ?
Rb1 C111 3.739(3) . ?
C11 C110 1.410(4) . ?
C11 C120 1.422(3) . ?
C11 C130 1.498(3) . ?
O11 C110 1.270(3) . ?
C110 C111 1.510(3) . ?
C111 C116 1.388(4) . ?
C111 C112 1.388(4) . ?
C112 C113 1.388(4) . ?
C112 H112 0.9500 . ?
C113 C114 1.382(5) . ?
C113 H113 0.9500 . ?
C114 C115 1.369(5) . ?
C114 H114 0.9500 . ?
C115 C116 1.388(4) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
O12 C120 1.263(3) . ?
C120 C121 1.490(4) . ?
C121 C126 1.388(4) . ?
C121 C122 1.389(4) . ?
C122 C123 1.377(4) . ?
C122 H122 0.9500 . ?
C123 C124 1.379(4) . ?
C123 H123 0.9500 . ?
C124 C125 1.385(4) . ?
C124 H124 0.9500 . ?
C125 C126 1.392(4) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
O13 C130 1.220(3) . ?
C130 C131 1.497(4) . ?
C131 C136 1.384(4) . ?
C131 C132 1.398(4) . ?
C132 C133 1.384(4) . ?
C132 H132 0.9500 . ?
C133 C134 1.367(5) . ?
C133 H133 0.9500 . ?
C134 C135 1.378(5) . ?
C134 H134 0.9500 . ?
C135 C136 1.380(4) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
C21 C220 1.407(3) . ?
C21 C210 1.431(4) . ?
C21 C230 1.486(3) . ?
O21 C210 1.260(3) . ?
C210 C211 1.500(3) . ?
C211 C212 1.385(4) . ?
C211 C216 1.387(4) . ?
C212 C213 1.386(4) . ?
C212 Rb1 3.534(3) 2_655 ?
C212 H212 0.9500 . ?
C213 C214 1.387(5) . ?
C213 H213 0.9500 . ?
C214 C215 1.376(5) . ?
C214 H214 0.9500 . ?
C215 C216 1.386(4) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
O22 C220 1.270(3) . ?
C220 C221 1.498(4) . ?
C221 C222 1.392(4) . ?
C221 C226 1.397(4) . ?
C222 C223 1.385(4) . ?
C222 H222 0.9500 . ?
C223 C224 1.385(5) . ?
C223 H223 0.9500 . ?
C224 C225 1.374(5) . ?
C224 H224 0.9500 . ?
C225 C226 1.385(4) . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?
O23 C230 1.227(3) . ?
O23 Rb1 2.8221(19) 2_655 ?
C230 C231 1.497(4) . ?
C231 C236 1.394(4) . ?
C231 C232 1.394(3) . ?
C232 C233 1.379(4) . ?
C232 H232 0.9500 . ?
C233 C234 1.387(4) . ?
C233 H233 0.9500 . ?
C234 C235 1.382(4) . ?
C234 H234 0.9500 . ?
C235 C236 1.388(4) . ?
C235 H235 0.9500 . ?
C236 H236 0.9500 . ?
C31 C320 1.424(4) . ?
C31 C310 1.431(4) . ?
C31 C330 1.480(4) . ?
O31 C310 1.259(3) . ?
C310 C311 1.502(3) . ?
C311 C316 1.388(4) . ?
C311 C312 1.389(4) . ?
C312 C313 1.389(4) . ?
C312 H312 0.9500 . ?
C313 C314 1.384(4) . ?
C313 H313 0.9500 . ?
C314 C315 1.377(4) . ?
C314 H314 0.9500 . ?
C315 C316 1.391(4) . ?
C315 H315 0.9500 . ?
C316 H316 0.9500 . ?
O32 C320 1.258(3) . ?
C320 C31' 1.480(6) . ?
C320 C321 1.531(5) . ?
C321 C326 1.403(9) . ?
C321 C322 1.412(8) . ?
C322 C323 1.385(9) . ?
C322 H322 0.9500 . ?
C323 C324 1.371(9) . ?
C323 H323 0.9500 . ?
C324 C325 1.390(8) . ?
C324 H324 0.9500 . ?
C325 C326 1.377(9) . ?
C325 H325 0.9500 . ?
C326 H326 0.9500 . ?
C31' C32' 1.367(9) . ?
C31' C36' 1.398(10) . ?
C32' C33' 1.389(10) . ?
C32' H32' 0.9500 . ?
C33' C34' 1.360(11) . ?
C33' H33' 0.9500 . ?
C34' C35' 1.355(11) . ?
C34' H34' 0.9500 . ?
C35' C36' 1.393(10) . ?
C35' H35' 0.9500 . ?
C36' H36' 0.9500 . ?
O33 C330 1.227(3) . ?
C330 C331 1.494(4) . ?
C331 C336 1.391(4) . ?
C331 C332 1.392(4) . ?
C332 C333 1.385(4) . ?
C332 H332 0.9500 . ?
C333 C334 1.380(5) . ?
C333 H333 0.9500 . ?
C334 C335 1.375(5) . ?
C334 H334 0.9500 . ?
C335 C336 1.385(4) . ?
C335 H335 0.9500 . ?
C336 H336 0.9500 . ?
C41 C420 1.422(4) . ?
C41 C410 1.432(4) . ?
C41 C430 1.491(4) . ?
O41 C410 1.262(3) . ?
C410 C411 1.496(4) . ?
C411 C412 1.378(5) . ?
C411 C416 1.384(5) . ?
C412 C413 1.398(5) . ?
C412 H412 0.9500 . ?
C413 C414 1.379(6) . ?
C413 H413 0.9500 . ?
C414 C415 1.368(6) . ?
C414 H414 0.9500 . ?
C415 C416 1.388(4) . ?
C415 H415 0.9500 . ?
C416 H416 0.9500 . ?
O42 C420 1.262(3) . ?
C420 C421 1.505(4) . ?
C421 C422 1.388(4) . ?
C421 C426 1.396(4) . ?
C422 C423 1.389(4) . ?
C422 H422 0.9500 . ?
C423 C424 1.383(5) . ?
C423 H423 0.9500 . ?
C424 C425 1.377(5) . ?
C424 H424 0.9500 . ?
C425 C426 1.389(4) . ?
C425 H425 0.9500 . ?
C426 H426 0.9500 . ?
O43 C430 1.229(3) . ?
C430 C431 1.502(4) . ?
C431 C432 1.386(4) . ?
C431 C436 1.396(4) . ?
C432 C433 1.387(5) . ?
C432 H432 0.9500 . ?
C433 C434 1.383(5) . ?
C433 H433 0.9500 . ?
C434 C435 1.379(5) . ?
C434 H434 0.9500 . ?
C435 C436 1.379(4) . ?
C435 H435 0.9500 . ?
C436 H436 0.9500 . ?
O1 C2 1.426(4) . ?
O1 H1 0.8400 . ?
C2 C3 1.505(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
O4 C5 1.418(4) . ?
O4 H4 0.8400 . ?
C5 C6 1.502(10) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
O1' C2' 1.423(4) . ?
O1' H1' 0.8400 . ?
C2' C3' 1.499(3) . ?
C2' H2'A 0.9900 . ?
C2' H2'B 0.9900 . ?
C3' H3'A 0.9800 . ?
C3' H3'B 0.9800 . ?
C3' H3'C 0.9800 . ?
O4' C5' 1.425(5) . ?
O4' H4' 0.8400 . ?
C5' C6' 1.434(10) . ?
C5' H5'A 0.9900 . ?
C5' H5'B 0.9900 . ?
C6' H6'A 0.9800 . ?
C6' H6'B 0.9800 . ?
C6' H6'C 0.9800 . ?

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
O41 Nd1 O12 79.14(7) . . ?
O41 Nd1 O21 141.70(6) . . ?
O12 Nd1 O21 80.59(6) . . ?
O41 Nd1 O22 148.57(7) . . ?
O12 Nd1 O22 124.31(6) . . ?
O21 Nd1 O22 68.40(6) . . ?
O41 Nd1 O42 69.70(6) . . ?
O12 Nd1 O42 84.86(6) . . ?
O21 Nd1 O42 76.41(6) . . ?
O22 Nd1 O42 127.44(6) . . ?
O41 Nd1 O11 96.23(6) . . ?
O12 Nd1 O11 68.68(6) . . ?
O21 Nd1 O11 106.12(6) . . ?
O22 Nd1 O11 76.92(6) . . ?
O42 Nd1 O11 152.24(6) . . ?
O41 Nd1 O32 74.75(6) . . ?
O12 Nd1 O32 128.60(6) . . ?
O21 Nd1 O32 141.74(6) . . ?
O22 Nd1 O32 74.01(6) . . ?
O42 Nd1 O32 124.20(6) . . ?
O11 Nd1 O32 71.11(6) . . ?
O41 Nd1 O31 89.79(7) . . ?
O12 Nd1 O31 155.49(6) . . ?
O21 Nd1 O31 95.58(6) . . ?
O22 Nd1 O31 75.12(6) . . ?
O42 Nd1 O31 70.75(6) . . ?
O11 Nd1 O31 134.85(6) . . ?
O32 Nd1 O31 67.52(6) . . ?
O41 Nd1 Rb1 114.03(5) . . ?
O12 Nd1 Rb1 111.32(4) . . ?
O21 Nd1 Rb1 103.52(4) . . ?
O22 Nd1 Rb1 41.77(4) . . ?
O42 Nd1 Rb1 163.70(5) . . ?
O11 Nd1 Rb1 43.87(4) . . ?
O32 Nd1 Rb1 47.12(4) . . ?
O31 Nd1 Rb1 93.15(5) . . ?
O1 Rb1 O23 144.43(11) . 2_655 ?
O1 Rb1 O22 130.59(11) . . ?
O23 Rb1 O22 83.97(5) 2_655 . ?
O23 Rb1 O1' 150.44(10) 2_655 . ?
O22 Rb1 O1' 118.40(9) . . ?
O1 Rb1 O11 129.45(11) . . ?
O23 Rb1 O11 68.58(5) 2_655 . ?
O22 Rb1 O11 63.32(5) . . ?
O1' Rb1 O11 137.16(10) . . ?
O1 Rb1 O32 87.31(11) . . ?
O23 Rb1 O32 123.22(5) 2_655 . ?
O22 Rb1 O32 59.58(5) . . ?
O1' Rb1 O32 86.07(9) . . ?
O11 Rb1 O32 56.82(5) . . ?
O1 Rb1 C112 99.23(11) . . ?
O23 Rb1 C112 62.66(6) 2_655 . ?
O22 Rb1 C112 118.66(6) . . ?
O1' Rb1 C112 114.39(10) . . ?
O11 Rb1 C112 57.13(6) . . ?
O32 Rb1 C112 96.58(6) . . ?
O1 Rb1 C222 89.50(11) . . ?
O23 Rb1 C222 110.92(6) 2_655 . ?
O22 Rb1 C222 52.94(6) . . ?
O1' Rb1 C222 74.36(9) . . ?
O11 Rb1 C222 115.41(6) . . ?
O32 Rb1 C222 81.70(6) . . ?
C112 Rb1 C222 171.03(7) . . ?
O1 Rb1 C212 94.58(12) . 2_655 ?
O23 Rb1 C212 65.32(6) 2_655 2_655 ?
O22 Rb1 C212 102.81(6) . 2_655 ?
O1' Rb1 C212 89.62(10) . 2_655 ?
O11 Rb1 C212 133.04(6) . 2_655 ?
O32 Rb1 C212 156.12(6) . 2_655 ?
C112 Rb1 C212 106.56(7) . 2_655 ?
C222 Rb1 C212 74.53(6) . 2_655 ?
O1 Rb1 C221 111.44(11) . . ?
O23 Rb1 C221 89.71(5) 2_655 . ?
O22 Rb1 C221 39.60(5) . . ?
O1' Rb1 C221 96.28(9) . . ?
O11 Rb1 C221 101.91(5) . . ?
O32 Rb1 C221 87.30(5) . . ?
C112 Rb1 C221 149.25(6) . . ?
C222 Rb1 C221 22.34(6) . . ?
C212 Rb1 C221 69.82(6) 2_655 . ?
O1 Rb1 C220 127.51(11) . . ?
O23 Rb1 C220 82.59(5) 2_655 . ?
O22 Rb1 C220 16.71(5) . . ?
O1' Rb1 C220 113.03(9) . . ?
O11 Rb1 C220 78.43(5) . . ?
O32 Rb1 C220 73.03(5) . . ?
C112 Rb1 C220 130.43(6) . . ?
C222 Rb1 C220 40.64(6) . . ?
C212 Rb1 C220 87.21(6) 2_655 . ?
C221 Rb1 C220 23.53(5) . . ?
O1 Rb1 C111 103.33(11) . . ?
O23 Rb1 C111 71.52(6) 2_655 . ?
O22 Rb1 C111 102.32(5) . . ?
O1' Rb1 C111 117.44(9) . . ?
O11 Rb1 C111 39.01(5) . . ?
O32 Rb1 C111 75.60(5) . . ?
C112 Rb1 C111 21.68(6) . . ?
C222 Rb1 C111 153.18(6) . . ?
C212 Rb1 C111 126.61(6) 2_655 . ?
C221 Rb1 C111 140.33(6) . . ?
C220 Rb1 C111 117.16(5) . . ?
C110 C11 C120 121.1(2) . . ?
C110 C11 C130 117.5(2) . . ?
C120 C11 C130 121.1(2) . . ?
C110 O11 Nd1 131.53(16) . . ?
C110 O11 Rb1 124.04(15) . . ?
Nd1 O11 Rb1 100.75(6) . . ?
O11 C110 C11 124.6(2) . . ?
O11 C110 C111 115.5(2) . . ?
C11 C110 C111 119.9(2) . . ?
C116 C111 C112 119.1(3) . . ?
C116 C111 C110 119.1(2) . . ?
C112 C111 C110 121.6(2) . . ?
C116 C111 Rb1 127.11(19) . . ?
C112 C111 Rb1 62.61(14) . . ?
C110 C111 Rb1 79.80(14) . . ?
C113 C112 C111 120.7(3) . . ?
C113 C112 Rb1 111.44(19) . . ?
C111 C112 Rb1 95.71(16) . . ?
C113 C112 H112 119.6 . . ?
C111 C112 H112 119.6 . . ?
Rb1 C112 H112 62.0 . . ?
C114 C113 C112 119.6(3) . . ?
C114 C113 H113 120.2 . . ?
C112 C113 H113 120.2 . . ?
C115 C114 C113 120.0(3) . . ?
C115 C114 H114 120.0 . . ?
C113 C114 H114 120.0 . . ?
C114 C115 C116 120.9(3) . . ?
C114 C115 H115 119.6 . . ?
C116 C115 H115 119.6 . . ?
C111 C116 C115 119.8(3) . . ?
C111 C116 H116 120.1 . . ?
C115 C116 H116 120.1 . . ?
C120 O12 Nd1 138.92(17) . . ?
O12 C120 C11 123.5(2) . . ?
O12 C120 C121 115.5(2) . . ?
C11 C120 C121 121.0(2) . . ?
C126 C121 C122 118.8(3) . . ?
C126 C121 C120 121.1(2) . . ?
C122 C121 C120 119.6(2) . . ?
C123 C122 C121 120.5(3) . . ?
C123 C122 H122 119.7 . . ?
C121 C122 H122 119.7 . . ?
C122 C123 C124 120.6(3) . . ?
C122 C123 H123 119.7 . . ?
C124 C123 H123 119.7 . . ?
C123 C124 C125 119.7(3) . . ?
C123 C124 H124 120.1 . . ?
C125 C124 H124 120.1 . . ?
C124 C125 C126 119.7(3) . . ?
C124 C125 H125 120.2 . . ?
C126 C125 H125 120.2 . . ?
C121 C126 C125 120.6(3) . . ?
C121 C126 H126 119.7 . . ?
C125 C126 H126 119.7 . . ?
O13 C130 C131 119.8(2) . . ?
O13 C130 C11 120.4(2) . . ?
C131 C130 C11 119.6(2) . . ?
C136 C131 C132 118.8(3) . . ?
C136 C131 C130 123.0(2) . . ?
C132 C131 C130 118.2(2) . . ?
C133 C132 C131 120.1(3) . . ?
C133 C132 H132 119.9 . . ?
C131 C132 H132 119.9 . . ?
C134 C133 C132 120.3(3) . . ?
C134 C133 H133 119.8 . . ?
C132 C133 H133 119.8 . . ?
C133 C134 C135 120.1(3) . . ?
C133 C134 H134 120.0 . . ?
C135 C134 H134 120.0 . . ?
C134 C135 C136 120.4(3) . . ?
C134 C135 H135 119.8 . . ?
C136 C135 H135 119.8 . . ?
C135 C136 C131 120.3(3) . . ?
C135 C136 H136 119.8 . . ?
C131 C136 H136 119.8 . . ?
C220 C21 C210 121.4(2) . . ?
C220 C21 C230 120.8(2) . . ?
C210 C21 C230 117.8(2) . . ?
C210 O21 Nd1 132.44(16) . . ?
O21 C210 C21 124.3(2) . . ?
O21 C210 C211 115.6(2) . . ?
C21 C210 C211 120.1(2) . . ?
C212 C211 C216 119.9(2) . . ?
C212 C211 C210 120.7(2) . . ?
C216 C211 C210 119.3(2) . . ?
C211 C212 C213 119.9(3) . . ?
C211 C212 Rb1 99.95(18) . 2_655 ?
C213 C212 Rb1 93.8(2) . 2_655 ?
C211 C212 H212 120.1 . . ?
C213 C212 H212 120.1 . . ?
Rb1 C212 H212 76.2 2_655 . ?
C212 C213 C214 120.0(3) . . ?
C212 C213 H213 120.0 . . ?
C214 C213 H213 120.0 . . ?
C215 C214 C213 120.2(3) . . ?
C215 C214 H214 119.9 . . ?
C213 C214 H214 119.9 . . ?
C214 C215 C216 119.9(3) . . ?
C214 C215 H215 120.0 . . ?
C216 C215 H215 120.0 . . ?
C215 C216 C211 120.1(3) . . ?
C215 C216 H216 120.0 . . ?
C211 C216 H216 120.0 . . ?
C220 O22 Nd1 132.96(16) . . ?
C220 O22 Rb1 123.39(16) . . ?
Nd1 O22 Rb1 103.61(6) . . ?
O22 C220 C21 124.7(2) . . ?
O22 C220 C221 114.6(2) . . ?
C21 C220 C221 120.7(2) . . ?
O22 C220 Rb1 39.90(12) . . ?
C21 C220 Rb1 157.16(17) . . ?
C221 C220 Rb1 77.16(13) . . ?
C222 C221 C226 119.3(2) . . ?
C222 C221 C220 118.8(2) . . ?
C226 C221 C220 121.9(2) . . ?
C222 C221 Rb1 70.28(14) . . ?
C226 C221 Rb1 120.84(15) . . ?
C220 C221 Rb1 79.31(13) . . ?
C223 C222 C221 120.3(3) . . ?
C223 C222 Rb1 114.49(18) . . ?
C221 C222 Rb1 87.37(15) . . ?
C223 C222 H222 119.9 . . ?
C221 C222 H222 119.9 . . ?
Rb1 C222 H222 68.3 . . ?
C222 C223 C224 119.9(3) . . ?
C222 C223 H223 120.1 . . ?
C224 C223 H223 120.1 . . ?
C225 C224 C223 120.3(3) . . ?
C225 C224 H224 119.9 . . ?
C223 C224 H224 119.9 . . ?
C224 C225 C226 120.5(3) . . ?
C224 C225 H225 119.8 . . ?
C226 C225 H225 119.8 . . ?
C225 C226 C221 119.8(3) . . ?
C225 C226 H226 120.1 . . ?
C221 C226 H226 120.1 . . ?
C230 O23 Rb1 152.18(16) . 2_655 ?
O23 C230 C21 120.8(2) . . ?
O23 C230 C231 119.2(2) . . ?
C21 C230 C231 120.0(2) . . ?
C236 C231 C232 119.4(2) . . ?
C236 C231 C230 121.2(2) . . ?
C232 C231 C230 119.3(2) . . ?
C233 C232 C231 120.7(3) . . ?
C233 C232 H232 119.7 . . ?
C231 C232 H232 119.7 . . ?
C232 C233 C234 119.7(3) . . ?
C232 C233 H233 120.1 . . ?
C234 C233 H233 120.1 . . ?
C235 C234 C233 120.1(3) . . ?
C235 C234 H234 119.9 . . ?
C233 C234 H234 119.9 . . ?
C234 C235 C236 120.5(3) . . ?
C234 C235 H235 119.8 . . ?
C236 C235 H235 119.8 . . ?
C235 C236 C231 119.6(3) . . ?
C235 C236 H236 120.2 . . ?
C231 C236 H236 120.2 . . ?
C320 C31 C310 120.3(2) . . ?
C320 C31 C330 118.6(2) . . ?
C310 C31 C330 121.0(2) . . ?
C310 O31 Nd1 136.52(17) . . ?
O31 C310 C31 124.1(2) . . ?
O31 C310 C311 115.5(2) . . ?
C31 C310 C311 120.4(2) . . ?
C316 C311 C312 119.1(2) . . ?
C316 C311 C310 121.9(2) . . ?
C312 C311 C310 119.0(2) . . ?
C313 C312 C311 120.4(3) . . ?
C313 C312 H312 119.8 . . ?
C311 C312 H312 119.8 . . ?
C314 C313 C312 119.9(3) . . ?
C314 C313 H313 120.1 . . ?
C312 C313 H313 120.1 . . ?
C315 C314 C313 120.3(3) . . ?
C315 C314 H314 119.9 . . ?
C313 C314 H314 119.9 . . ?
C314 C315 C316 119.8(3) . . ?
C314 C315 H315 120.1 . . ?
C316 C315 H315 120.1 . . ?
C311 C316 C315 120.5(3) . . ?
C311 C316 H316 119.7 . . ?
C315 C316 H316 119.7 . . ?
C320 O32 Nd1 127.06(16) . . ?
C320 O32 Rb1 134.23(16) . . ?
Nd1 O32 Rb1 96.84(5) . . ?
O32 C320 C31 123.2(2) . . ?
O32 C320 C31' 115.8(3) . . ?
C31 C320 C31' 120.8(3) . . ?
O32 C320 C321 114.4(3) . . ?
C31 C320 C321 121.5(3) . . ?
C326 C321 C322 117.4(5) . . ?
C326 C321 C320 124.4(5) . . ?
C322 C321 C320 117.9(5) . . ?
C323 C322 C321 121.4(6) . . ?
C323 C322 H322 119.3 . . ?
C321 C322 H322 119.3 . . ?
C324 C323 C322 120.0(6) . . ?
C324 C323 H323 120.0 . . ?
C322 C323 H323 120.0 . . ?
C323 C324 C325 119.7(6) . . ?
C323 C324 H324 120.1 . . ?
C325 C324 H324 120.1 . . ?
C326 C325 C324 121.0(6) . . ?
C326 C325 H325 119.5 . . ?
C324 C325 H325 119.5 . . ?
C325 C326 C321 120.5(6) . . ?
C325 C326 H326 119.8 . . ?
C321 C326 H326 119.8 . . ?
C32' C31' C36' 120.5(6) . . ?
C32' C31' C320 120.1(5) . . ?
C36' C31' C320 118.7(5) . . ?
C31' C32' C33' 119.7(7) . . ?
C31' C32' H32' 120.2 . . ?
C33' C32' H32' 120.2 . . ?
C34' C33' C32' 119.9(8) . . ?
C34' C33' H33' 120.1 . . ?
C32' C33' H33' 120.1 . . ?
C35' C34' C33' 121.3(8) . . ?
C35' C34' H34' 119.4 . . ?
C33' C34' H34' 119.4 . . ?
C34' C35' C36' 120.2(8) . . ?
C34' C35' H35' 119.9 . . ?
C36' C35' H35' 119.9 . . ?
C35' C36' C31' 118.4(7) . . ?
C35' C36' H36' 120.8 . . ?
C31' C36' H36' 120.8 . . ?
O33 C330 C31 121.9(2) . . ?
O33 C330 C331 118.1(2) . . ?
C31 C330 C331 119.9(2) . . ?
C336 C331 C332 119.4(3) . . ?
C336 C331 C330 121.6(2) . . ?
C332 C331 C330 118.6(3) . . ?
C333 C332 C331 120.1(3) . . ?
C333 C332 H332 119.9 . . ?
C331 C332 H332 119.9 . . ?
C334 C333 C332 119.9(3) . . ?
C334 C333 H333 120.0 . . ?
C332 C333 H333 120.0 . . ?
C335 C334 C333 120.3(3) . . ?
C335 C334 H334 119.8 . . ?
C333 C334 H334 119.8 . . ?
C334 C335 C336 120.2(3) . . ?
C334 C335 H335 119.9 . . ?
C336 C335 H335 119.9 . . ?
C335 C336 C331 119.9(3) . . ?
C335 C336 H336 120.0 . . ?
C331 C336 H336 120.0 . . ?
C420 C41 C410 120.1(2) . . ?
C420 C41 C430 122.2(2) . . ?
C410 C41 C430 117.6(2) . . ?
C410 O41 Nd1 137.57(18) . . ?
O41 C410 C41 123.3(3) . . ?
O41 C410 C411 115.6(2) . . ?
C41 C410 C411 121.1(2) . . ?
C412 C411 C416 119.3(3) . . ?
C412 C411 C410 119.1(3) . . ?
C416 C411 C410 121.4(3) . . ?
C411 C412 C413 120.4(4) . . ?
C411 C412 H412 119.8 . . ?
C413 C412 H412 119.8 . . ?
C414 C413 C412 119.2(4) . . ?
C414 C413 H413 120.4 . . ?
C412 C413 H413 120.4 . . ?
C415 C414 C413 120.7(3) . . ?
C415 C414 H414 119.7 . . ?
C413 C414 H414 119.7 . . ?
C414 C415 C416 119.9(4) . . ?
C414 C415 H415 120.0 . . ?
C416 C415 H415 120.0 . . ?
C411 C416 C415 120.4(3) . . ?
C411 C416 H416 119.8 . . ?
C415 C416 H416 119.8 . . ?
C420 O42 Nd1 133.24(16) . . ?
O42 C420 C41 123.9(2) . . ?
O42 C420 C421 116.0(2) . . ?
C41 C420 C421 120.1(2) . . ?
C422 C421 C426 118.9(3) . . ?
C422 C421 C420 119.5(2) . . ?
C426 C421 C420 121.5(3) . . ?
C421 C422 C423 120.4(3) . . ?
C421 C422 H422 119.8 . . ?
C423 C422 H422 119.8 . . ?
C424 C423 C422 120.1(3) . . ?
C424 C423 H423 120.0 . . ?
C422 C423 H423 120.0 . . ?
C425 C424 C423 120.2(3) . . ?
C425 C424 H424 119.9 . . ?
C423 C424 H424 119.9 . . ?
C424 C425 C426 119.9(3) . . ?
C424 C425 H425 120.0 . . ?
C426 C425 H425 120.0 . . ?
C425 C426 C421 120.4(3) . . ?
C425 C426 H426 119.8 . . ?
C421 C426 H426 119.8 . . ?
O43 C430 C41 120.5(3) . . ?
O43 C430 C431 119.1(3) . . ?
C41 C430 C431 120.3(3) . . ?
C432 C431 C436 119.1(3) . . ?
C432 C431 C430 118.5(3) . . ?
C436 C431 C430 122.2(3) . . ?
C431 C432 C433 120.4(3) . . ?
C431 C432 H432 119.8 . . ?
C433 C432 H432 119.8 . . ?
C434 C433 C432 119.7(3) . . ?
C434 C433 H433 120.1 . . ?
C432 C433 H433 120.1 . . ?
C435 C434 C433 120.5(3) . . ?
C435 C434 H434 119.8 . . ?
C433 C434 H434 119.8 . . ?
C436 C435 C434 119.8(3) . . ?
C436 C435 H435 120.1 . . ?
C434 C435 H435 120.1 . . ?
C435 C436 C431 120.6(3) . . ?
C435 C436 H436 119.7 . . ?
C431 C436 H436 119.7 . . ?
C2 O1 Rb1 127.0(5) . . ?
C2 O1 H1 109.5 . . ?
Rb1 O1 H1 120.2 . . ?
O1 C2 C3 110.7(4) . . ?
O1 C2 H2A 109.5 . . ?
C3 C2 H2A 109.5 . . ?
O1 C2 H2B 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 O4 H4 109.5 . . ?
O4 C5 C6 112.5(6) . . ?
O4 C5 H5A 109.1 . . ?
C6 C5 H5A 109.1 . . ?
O4 C5 H5B 109.1 . . ?
C6 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2' O1' Rb1 128.5(3) . . ?
C2' O1' H1' 109.5 . . ?
Rb1 O1' H1' 114.0 . . ?
O1' C2' C3' 110.9(4) . . ?
O1' C2' H2'A 109.5 . . ?
C3' C2' H2'A 109.5 . . ?
O1' C2' H2'B 109.5 . . ?
C3' C2' H2'B 109.5 . . ?
H2'A C2' H2'B 108.0 . . ?
C2' C3' H3'A 109.5 . . ?
C2' C3' H3'B 109.5 . . ?
H3'A C3' H3'B 109.5 . . ?
C2' C3' H3'C 109.5 . . ?
H3'A C3' H3'C 109.5 . . ?
H3'B C3' H3'C 109.5 . . ?
C5' O4' H4' 109.5 . . ?
O4' C5' C6' 115.8(7) . . ?
O4' C5' H5'A 108.3 . . ?
C6' C5' H5'A 108.3 . . ?
O4' C5' H5'B 108.3 . . ?
C6' C5' H5'B 108.3 . . ?
H5'A C5' H5'B 107.4 . . ?
C5' C6' H6'A 109.5 . . ?
C5' C6' H6'B 109.5 . . ?
H6'A C6' H6'B 109.5 . . ?
C5' C6' H6'C 109.5 . . ?
H6'A C6' H6'C 109.5 . . ?
H6'B C6' H6'C 109.5 . . ?

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
Nd1 O11 C110 C11 40.2(4) . . . . ?
Rb1 O11 C110 C11 -165.76(19) . . . . ?
Nd1 O11 C110 C111 -137.82(19) . . . . ?
Rb1 O11 C110 C111 16.2(3) . . . . ?
C120 C11 C110 O11 -5.3(4) . . . . ?
C130 C11 C110 O11 168.1(2) . . . . ?
C120 C11 C110 C111 172.7(2) . . . . ?
C130 C11 C110 C111 -13.9(4) . . . . ?
O11 C110 C111 C116 116.4(3) . . . . ?
C11 C110 C111 C116 -61.7(4) . . . . ?
O11 C110 C111 C112 -59.3(3) . . . . ?
C11 C110 C111 C112 122.6(3) . . . . ?
O11 C110 C111 Rb1 -10.56(19) . . . . ?
C11 C110 C111 Rb1 171.3(2) . . . . ?
C116 C111 C112 C113 -0.2(4) . . . . ?
C110 C111 C112 C113 175.5(3) . . . . ?
Rb1 C111 C112 C113 119.1(3) . . . . ?
C116 C111 C112 Rb1 -119.3(2) . . . . ?
C110 C111 C112 Rb1 56.4(2) . . . . ?
C111 C112 C113 C114 -0.7(4) . . . . ?
Rb1 C112 C113 C114 110.3(3) . . . . ?
C112 C113 C114 C115 0.9(5) . . . . ?
C113 C114 C115 C116 -0.3(6) . . . . ?
C112 C111 C116 C115 0.8(5) . . . . ?
C110 C111 C116 C115 -175.0(3) . . . . ?
Rb1 C111 C116 C115 -75.3(4) . . . . ?
C114 C115 C116 C111 -0.6(5) . . . . ?
Nd1 O12 C120 C11 5.4(4) . . . . ?
Nd1 O12 C120 C121 -171.95(18) . . . . ?
C110 C11 C120 O12 -17.4(4) . . . . ?
C130 C11 C120 O12 169.4(2) . . . . ?
C110 C11 C120 C121 159.9(2) . . . . ?
C130 C11 C120 C121 -13.3(4) . . . . ?
O12 C120 C121 C126 133.4(3) . . . . ?
C11 C120 C121 C126 -44.0(4) . . . . ?
O12 C120 C121 C122 -38.4(4) . . . . ?
C11 C120 C121 C122 144.1(3) . . . . ?
C126 C121 C122 C123 1.7(4) . . . . ?
C120 C121 C122 C123 173.8(3) . . . . ?
C121 C122 C123 C124 -1.6(5) . . . . ?
C122 C123 C124 C125 -0.4(5) . . . . ?
C123 C124 C125 C126 2.3(5) . . . . ?
C122 C121 C126 C125 0.2(4) . . . . ?
C120 C121 C126 C125 -171.7(3) . . . . ?
C124 C125 C126 C121 -2.2(5) . . . . ?
C110 C11 C130 O13 -55.4(4) . . . . ?
C120 C11 C130 O13 118.1(3) . . . . ?
C110 C11 C130 C131 121.5(3) . . . . ?
C120 C11 C130 C131 -65.1(3) . . . . ?
O13 C130 C131 C136 172.0(3) . . . . ?
C11 C130 C131 C136 -4.9(4) . . . . ?
O13 C130 C131 C132 -5.5(4) . . . . ?
C11 C130 C131 C132 177.6(2) . . . . ?
C136 C131 C132 C133 0.8(4) . . . . ?
C130 C131 C132 C133 178.4(3) . . . . ?
C131 C132 C133 C134 -0.6(5) . . . . ?
C132 C133 C134 C135 0.2(5) . . . . ?
C133 C134 C135 C136 0.0(6) . . . . ?
C134 C135 C136 C131 0.2(6) . . . . ?
C132 C131 C136 C135 -0.6(5) . . . . ?
C130 C131 C136 C135 -178.1(3) . . . . ?
Nd1 O21 C210 C21 33.1(3) . . . . ?
Nd1 O21 C210 C211 -144.87(18) . . . . ?
C220 C21 C210 O21 2.3(4) . . . . ?
C230 C21 C210 O21 179.1(2) . . . . ?
C220 C21 C210 C211 -179.9(2) . . . . ?
C230 C21 C210 C211 -3.1(3) . . . . ?
O21 C210 C211 C212 -62.1(3) . . . . ?
C21 C210 C211 C212 119.9(3) . . . . ?
O21 C210 C211 C216 114.2(3) . . . . ?
C21 C210 C211 C216 -63.9(3) . . . . ?
C216 C211 C212 C213 1.0(5) . . . . ?
C210 C211 C212 C213 177.2(3) . . . . ?
C216 C211 C212 Rb1 101.2(3) . . . 2_655 ?
C210 C211 C212 Rb1 -82.6(2) . . . 2_655 ?
C211 C212 C213 C214 -1.4(5) . . . . ?
Rb1 C212 C213 C214 -105.2(3) 2_655 . . . ?
C212 C213 C214 C215 0.8(6) . . . . ?
C213 C214 C215 C216 0.3(6) . . . . ?
C214 C215 C216 C211 -0.7(6) . . . . ?
C212 C211 C216 C215 0.1(5) . . . . ?
C210 C211 C216 C215 -176.2(3) . . . . ?
Nd1 O22 C220 C21 -25.7(4) . . . . ?
Rb1 O22 C220 C21 156.80(18) . . . . ?
Nd1 O22 C220 C221 155.59(16) . . . . ?
Rb1 O22 C220 C221 -21.9(3) . . . . ?
Nd1 O22 C220 Rb1 177.5(3) . . . . ?
C210 C21 C220 O22 -5.7(4) . . . . ?
C230 C21 C220 O22 177.6(2) . . . . ?
C210 C21 C220 C221 172.9(2) . . . . ?
C230 C21 C220 C221 -3.8(3) . . . . ?
C210 C21 C220 Rb1 34.9(6) . . . . ?
C230 C21 C220 Rb1 -141.8(3) . . . . ?
O22 C220 C221 C222 -46.1(3) . . . . ?
C21 C220 C221 C222 135.1(2) . . . . ?
Rb1 C220 C221 C222 -60.3(2) . . . . ?
O22 C220 C221 C226 134.0(2) . . . . ?
C21 C220 C221 C226 -44.7(3) . . . . ?
Rb1 C220 C221 C226 119.8(2) . . . . ?
O22 C220 C221 Rb1 14.19(18) . . . . ?
C21 C220 C221 Rb1 -164.5(2) . . . . ?
C226 C221 C222 C223 1.9(4) . . . . ?
C220 C221 C222 C223 -177.9(2) . . . . ?
Rb1 C221 C222 C223 117.0(3) . . . . ?
C226 C221 C222 Rb1 -115.0(2) . . . . ?
C220 C221 C222 Rb1 65.1(2) . . . . ?
C221 C222 C223 C224 -1.1(4) . . . . ?
Rb1 C222 C223 C224 100.9(3) . . . . ?
C222 C223 C224 C225 -0.7(4) . . . . ?
C223 C224 C225 C226 1.6(4) . . . . ?
C224 C225 C226 C221 -0.7(4) . . . . ?
C222 C221 C226 C225 -1.1(4) . . . . ?
C220 C221 C226 C225 178.8(2) . . . . ?
Rb1 C221 C226 C225 -84.4(3) . . . . ?
Rb1 O23 C230 C21 -21.1(5) 2_655 . . . ?
Rb1 O23 C230 C231 160.9(3) 2_655 . . . ?
C220 C21 C230 O23 126.4(3) . . . . ?
C210 C21 C230 O23 -50.4(3) . . . . ?
C220 C21 C230 C231 -55.5(3) . . . . ?
C210 C21 C230 C231 127.6(2) . . . . ?
O23 C230 C231 C236 157.7(3) . . . . ?
C21 C230 C231 C236 -20.3(4) . . . . ?
O23 C230 C231 C232 -20.8(4) . . . . ?
C21 C230 C231 C232 161.2(2) . . . . ?
C236 C231 C232 C233 0.2(4) . . . . ?
C230 C231 C232 C233 178.7(2) . . . . ?
C231 C232 C233 C234 -0.1(4) . . . . ?
C232 C233 C234 C235 -0.1(4) . . . . ?
C233 C234 C235 C236 0.3(5) . . . . ?
C234 C235 C236 C231 -0.2(4) . . . . ?
C232 C231 C236 C235 0.0(4) . . . . ?
C230 C231 C236 C235 -178.5(2) . . . . ?
Nd1 O31 C310 C31 0.4(4) . . . . ?
Nd1 O31 C310 C311 178.47(17) . . . . ?
C320 C31 C310 O31 15.2(4) . . . . ?
C330 C31 C310 O31 -168.0(3) . . . . ?
C320 C31 C310 C311 -162.8(2) . . . . ?
C330 C31 C310 C311 14.0(4) . . . . ?
O31 C310 C311 C316 -136.8(3) . . . . ?
C31 C310 C311 C316 41.3(4) . . . . ?
O31 C310 C311 C312 40.9(3) . . . . ?
C31 C310 C311 C312 -140.9(3) . . . . ?
C316 C311 C312 C313 -2.7(4) . . . . ?
C310 C311 C312 C313 179.5(2) . . . . ?
C311 C312 C313 C314 1.7(4) . . . . ?
C312 C313 C314 C315 0.5(4) . . . . ?
C313 C314 C315 C316 -1.8(4) . . . . ?
C312 C311 C316 C315 1.4(4) . . . . ?
C310 C311 C316 C315 179.2(2) . . . . ?
C314 C315 C316 C311 0.8(4) . . . . ?
Nd1 O32 C320 C31 -55.9(3) . . . . ?
Rb1 O32 C320 C31 104.7(3) . . . . ?
Nd1 O32 C320 C31' 129.8(4) . . . . ?
Rb1 O32 C320 C31' -69.6(4) . . . . ?
Nd1 O32 C320 C321 112.7(3) . . . . ?
Rb1 O32 C320 C321 -86.7(4) . . . . ?
C310 C31 C320 O32 13.2(4) . . . . ?
C330 C31 C320 O32 -163.7(3) . . . . ?
C310 C31 C320 C31' -172.9(4) . . . . ?
C330 C31 C320 C31' 10.2(5) . . . . ?
C310 C31 C320 C321 -154.7(4) . . . . ?
C330 C31 C320 C321 28.5(5) . . . . ?
O32 C320 C321 C326 -139.6(6) . . . . ?
C31 C320 C321 C326 29.2(8) . . . . ?
O32 C320 C321 C322 33.0(7) . . . . ?
C31 C320 C321 C322 -158.2(5) . . . . ?
C326 C321 C322 C323 -1.1(10) . . . . ?
C320 C321 C322 C323 -174.2(6) . . . . ?
C321 C322 C323 C324 -0.3(10) . . . . ?
C322 C323 C324 C325 -0.2(10) . . . . ?
C323 C324 C325 C326 1.9(10) . . . . ?
C324 C325 C326 C321 -3.3(11) . . . . ?
C322 C321 C326 C325 2.8(10) . . . . ?
C320 C321 C326 C325 175.5(6) . . . . ?
O32 C320 C31' C32' 34.8(8) . . . . ?
C31 C320 C31' C32' -139.6(6) . . . . ?
O32 C320 C31' C36' -135.2(5) . . . . ?
C31 C320 C31' C36' 50.4(8) . . . . ?
C36' C31' C32' C33' -0.4(11) . . . . ?
C320 C31' C32' C33' -170.3(6) . . . . ?
C31' C32' C33' C34' 1.6(12) . . . . ?
C32' C33' C34' C35' -0.3(13) . . . . ?
C33' C34' C35' C36' -2.2(13) . . . . ?
C34' C35' C36' C31' 3.3(12) . . . . ?
C32' C31' C36' C35' -2.0(11) . . . . ?
C320 C31' C36' C35' 168.0(6) . . . . ?
C320 C31 C330 O33 44.8(4) . . . . ?
C310 C31 C330 O33 -132.1(3) . . . . ?
C320 C31 C330 C331 -132.2(3) . . . . ?
C310 C31 C330 C331 50.9(4) . . . . ?
O33 C330 C331 C336 -147.7(3) . . . . ?
C31 C330 C331 C336 29.4(4) . . . . ?
O33 C330 C331 C332 25.1(4) . . . . ?
C31 C330 C331 C332 -157.8(3) . . . . ?
C336 C331 C332 C333 -0.9(4) . . . . ?
C330 C331 C332 C333 -173.8(3) . . . . ?
C331 C332 C333 C334 1.3(5) . . . . ?
C332 C333 C334 C335 -0.9(5) . . . . ?
C333 C334 C335 C336 0.1(5) . . . . ?
C334 C335 C336 C331 0.3(5) . . . . ?
C332 C331 C336 C335 0.1(4) . . . . ?
C330 C331 C336 C335 172.8(3) . . . . ?
Nd1 O41 C410 C41 -28.4(5) . . . . ?
Nd1 O41 C410 C411 149.8(2) . . . . ?
C420 C41 C410 O41 19.7(4) . . . . ?
C430 C41 C410 O41 -157.5(3) . . . . ?
C420 C41 C410 C411 -158.4(3) . . . . ?
C430 C41 C410 C411 24.4(4) . . . . ?
O41 C410 C411 C412 38.8(4) . . . . ?
C41 C410 C411 C412 -142.9(3) . . . . ?
O41 C410 C411 C416 -136.6(3) . . . . ?
C41 C410 C411 C416 41.6(4) . . . . ?
C416 C411 C412 C413 -3.7(5) . . . . ?
C410 C411 C412 C413 -179.3(3) . . . . ?
C411 C412 C413 C414 3.5(6) . . . . ?
C412 C413 C414 C415 -0.7(6) . . . . ?
C413 C414 C415 C416 -1.7(5) . . . . ?
C412 C411 C416 C415 1.2(5) . . . . ?
C410 C411 C416 C415 176.7(3) . . . . ?
C414 C415 C416 C411 1.5(5) . . . . ?
Nd1 O42 C420 C41 -41.9(4) . . . . ?
Nd1 O42 C420 C421 137.4(2) . . . . ?
C410 C41 C420 O42 13.8(4) . . . . ?
C430 C41 C420 O42 -169.2(3) . . . . ?
C410 C41 C420 C421 -165.5(3) . . . . ?
C430 C41 C420 C421 11.5(4) . . . . ?
O42 C420 C421 C422 35.6(4) . . . . ?
C41 C420 C421 C422 -145.1(3) . . . . ?
O42 C420 C421 C426 -140.3(3) . . . . ?
C41 C420 C421 C426 39.0(4) . . . . ?
C426 C421 C422 C423 -3.2(4) . . . . ?
C420 C421 C422 C423 -179.2(3) . . . . ?
C421 C422 C423 C424 3.2(5) . . . . ?
C422 C423 C424 C425 -0.7(5) . . . . ?
C423 C424 C425 C426 -1.8(5) . . . . ?
C424 C425 C426 C421 1.8(5) . . . . ?
C422 C421 C426 C425 0.7(4) . . . . ?
C420 C421 C426 C425 176.6(3) . . . . ?
C420 C41 C430 O43 -129.5(3) . . . . ?
C410 C41 C430 O43 47.6(4) . . . . ?
C420 C41 C430 C431 53.5(4) . . . . ?
C410 C41 C430 C431 -129.4(3) . . . . ?
O43 C430 C431 C432 17.6(4) . . . . ?
C41 C430 C431 C432 -165.4(3) . . . . ?
O43 C430 C431 C436 -158.0(3) . . . . ?
C41 C430 C431 C436 19.0(4) . . . . ?
C436 C431 C432 C433 0.5(5) . . . . ?
C430 C431 C432 C433 -175.2(3) . . . . ?
C431 C432 C433 C434 0.2(5) . . . . ?
C432 C433 C434 C435 -0.9(5) . . . . ?
C433 C434 C435 C436 0.8(5) . . . . ?
C434 C435 C436 C431 -0.1(5) . . . . ?
C432 C431 C436 C435 -0.6(5) . . . . ?
C430 C431 C436 C435 175.0(3) . . . . ?
Rb1 O1 C2 C3 -93.5(7) . . . . ?
Rb1 O1' C2' C3' 11.8(9) . . . . ?

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 H1 O4 0.84 1.88 2.720(7) 177.9 .
O1' H1' O4' 0.84 1.91 2.745(6) 174.8 .
O4 H4 O33 0.84 1.98 2.740(6) 150.1 .
O4' H4' O33 0.84 2.01 2.834(6) 168.8 .

_refine_diff_density_max         1.134
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.115

