# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1911091'
loop_
_audit_author_name
_audit_author_address
'Robert Jankowski'
;Jagiellonian University, Faculty of Chemistry, Krakow
Poland
;
_audit_update_record             
;
2019-04-18 deposited with the CCDC.	2019-07-22 downloaded from the CCDC.
;

_audit_creation_date             2019-04-18T19:19:57-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C108.60 H124 Er2 N26 O35.40 P4 W2'
_chemical_formula_sum            'C108.60 H124 Er2 N26 O35.40 P4 W2'
_chemical_formula_weight         3186.03

#----------------------------------------------------------------------------#
#                   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                   11.1835(5)
_cell_length_b                   13.2011(5)
_cell_length_c                   43.0944(18)
_cell_angle_alpha                90
_cell_angle_beta                 91.9000(10)
_cell_angle_gamma                90
_cell_volume                     6358.7(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    36240
_cell_measurement_theta_min      2.546
_cell_measurement_theta_max      26.372
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3170

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

_exptl_absorpt_coefficient_mu    3.247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.659
_exptl_absorpt_correction_T_max  0.737

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_unetI/netI     0.0699
_diffrn_reflns_number            36240
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_theta_min         2.546
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_coverage         0
_reflns_number_total             12982
_reflns_number_gt                9348
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   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)+(0.0248P)²+53.3438P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         12982
_refine_ls_number_parameters     850
_refine_ls_number_restraints     71
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0589
_refine_ls_wR_factor_ref         0.1136
_refine_ls_wR_factor_gt          0.1055
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_restrained_S_all      1.165
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.743
_refine_diff_density_min         -2.527
_refine_diff_density_rms         0.175

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.849 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.25126(3) 0.77690(3) 0.49746(2) 0.01002(9) Uani 1 1 d . . . . .
W1 W 0.65736(3) 0.72315(3) 0.42243(2) 0.00992(8) Uani 1 1 d . . . . .
P2 P 0.24876(18) 0.79949(15) 0.72963(5) 0.0137(4) Uani 1 1 d . . . . .
P1 P 0.00467(19) 0.81603(17) 0.70232(5) 0.0148(4) Uani 1 1 d . . . . .
O1 O 0.3246(5) 0.9378(4) 0.49041(13) 0.0177(13) Uani 1 1 d . . . . .
H1A H 0.402108 0.93551 0.487612 0.027 Uiso 1 1 d R U . . .
H1B H 0.319261 0.974973 0.507345 0.027 Uiso 1 1 d R U . . .
O4 O 0.0974(5) 0.8992(4) 0.50120(13) 0.0131(12) Uani 1 1 d . . . . .
O5 O 0.0688(5) 0.6928(4) 0.49491(12) 0.0112(11) Uani 1 1 d . U . . .
O2 O 0.4249(5) 0.7817(5) 0.53065(13) 0.0194(12) Uani 1 1 d D . . . .
H2A H 0.458154 0.722089 0.531874 0.029 Uiso 1 1 d DR U . . .
H2B H 0.405078 0.794249 0.549584 0.029 Uiso 1 1 d DR U . . .
O3 O 0.1931(5) 0.7647(4) 0.54965(12) 0.0173(12) Uani 1 1 d . . . . .
H3A H 0.246174 0.729907 0.561319 0.026 Uiso 1 1 d R U . . .
H3B H 0.126677 0.727614 0.551165 0.026 Uiso 1 1 d R U . . .
O8 O 0.1811(5) 0.7850(5) 0.44561(12) 0.0169(12) Uani 0.3 1 d . U P A 1
C9 C 0.230(2) 0.8267(18) 0.4191(6) 0.008(4) Uani 0.3 1 d . U P A 1
O7 O 0.1811(5) 0.7850(5) 0.44561(12) 0.0169(12) Uani 0.7 1 d . . P A 2
O8A O 0.2668(8) 0.8894(7) 0.3977(2) 0.025(2) Uani 0.7 1 d . U P B 3
O6 O 0.2945(5) 0.6067(4) 0.49960(13) 0.0155(13) Uani 1 1 d . . . . .
O9 O -0.2573(5) 0.9098(5) 0.58147(13) 0.0233(14) Uani 1 1 d . U . . .
O15 O -0.2159(6) 0.6184(5) 0.55765(15) 0.0288(15) Uani 1 1 d D . . . .
N11 N 0.3979(6) 0.5555(5) 0.49989(15) 0.0106(14) Uani 1 1 d . . . . .
N1 N 0.4197(5) 0.7568(5) 0.46439(15) 0.0123(14) Uani 1 1 d . . . . .
N10 N 0.0379(6) 0.5965(5) 0.49749(15) 0.0116(14) Uani 1 1 d . U . . .
N9 N 0.0098(6) 0.9006(5) 0.52088(15) 0.0120(14) Uani 1 1 d . . . . .
N12 N -0.1714(6) 0.9089(5) 0.56166(16) 0.0152(15) Uani 1 1 d . U . . .
N7 N 0.7319(6) 0.6523(5) 0.49438(16) 0.0154(15) Uani 1 1 d . . . . .
N4 N 0.9481(6) 0.7688(6) 0.42634(16) 0.0210(16) Uani 1 1 d . . . . .
C1 C 0.5017(7) 0.7449(5) 0.44960(17) 0.0087(16) Uani 1 1 d . . . . .
N13 N 0.1111(6) 0.7732(6) 0.72380(15) 0.0178(14) Uani 1 1 d . . . . .
N8 N 0.7511(7) 0.4851(5) 0.41775(17) 0.0235(17) Uani 1 1 d . . . . .
N6 N 0.7092(6) 0.9383(5) 0.46001(18) 0.0200(16) Uani 1 1 d . . . . .
C12 C -0.0290(7) 0.5551(6) 0.4744(2) 0.0149(17) Uani 1 1 d . . . . .
H12 H -0.049443 0.592976 0.456831 0.018 Uiso 1 1 calc R U . . .
C10 C 0.4556(7) 0.5336(6) 0.52671(19) 0.0129(17) Uani 1 1 d . . . . .
H10 H 0.425289 0.556474 0.545289 0.015 Uiso 1 1 calc R U . . .
N5 N 0.5205(6) 0.9113(6) 0.38508(17) 0.0214(17) Uani 1 1 d . . . . .
C11 C 0.5585(7) 0.4782(6) 0.52707(19) 0.0135(17) Uani 1 1 d . . . . .
H11 H 0.598458 0.46359 0.545809 0.016 Uiso 1 1 calc R U . . .
C6 C 0.6910(7) 0.8626(6) 0.44654(19) 0.0144(17) Uani 1 1 d . U . . .
C17 C 0.0219(7) 0.9541(6) 0.5477(2) 0.0158(18) Uani 1 1 d . . . . .
H17 H 0.093005 0.988377 0.552214 0.019 Uiso 1 1 calc R U . . .
C7 C 0.7047(7) 0.6755(6) 0.46910(18) 0.0117(16) Uani 1 1 d . . . . .
N3 N 0.7453(7) 0.6943(6) 0.34975(17) 0.0246(18) Uani 1 1 d . . . . .
C4 C 0.8469(7) 0.7511(6) 0.42378(19) 0.0158(18) Uani 1 1 d . . . . .
C13 C 0.0672(7) 0.5435(6) 0.52317(19) 0.0117(16) Uani 1 1 d . . . . .
H13 H 0.112764 0.57316 0.539169 0.014 Uiso 1 1 calc R U . . .
C5 C 0.5696(7) 0.8436(6) 0.39725(19) 0.0160(18) Uani 1 1 d . . . . .
C15 C -0.1847(7) 0.8552(6) 0.5348(2) 0.0165(18) Uani 1 1 d . . . . .
H15 H -0.255457 0.820083 0.530585 0.02 Uiso 1 1 calc R U . . .
C14 C -0.0948(7) 0.8524(6) 0.51408(19) 0.0119(16) Uani 1 1 d . . . . .
H14 H -0.105382 0.817567 0.495432 0.014 Uiso 1 1 calc R U . . .
C8 C 0.7191(7) 0.5676(6) 0.42025(18) 0.0160(18) Uani 1 1 d . U . . .
N2 N 0.4319(7) 0.5923(6) 0.39002(18) 0.0246(18) Uani 1 1 d . . . . .
C3 C 0.7126(7) 0.7064(6) 0.3752(2) 0.0170(18) Uani 1 1 d . . . . .
C2 C 0.5108(8) 0.6368(6) 0.40081(19) 0.0161(18) Uani 1 1 d . . . . .
C16 C -0.0671(7) 0.9581(6) 0.56767(19) 0.0165(18) Uani 1 1 d . . . . .
H16 H -0.057036 0.995154 0.585927 0.02 Uiso 1 1 calc R U . . .
C30 C 0.0491(7) 0.9030(6) 0.67279(19) 0.0160(18) Uani 1 1 d . . . . .
C36 C 0.3412(7) 0.7166(7) 0.70747(18) 0.0171(17) Uani 1 1 d . . . . .
C47 C 0.3844(8) 0.8266(7) 0.7840(2) 0.0206(19) Uani 1 1 d . . . . .
H47 H 0.429112 0.872262 0.77273 0.025 Uiso 1 1 calc R U . . .
C42 C 0.2852(7) 0.7771(7) 0.76983(18) 0.0182(17) Uani 1 1 d . . . . .
C41 C 0.2914(8) 0.6606(7) 0.6831(2) 0.021(2) Uani 1 1 d . . . . .
H41 H 0.210425 0.667655 0.67785 0.026 Uiso 1 1 calc R U . . .
C33 C 0.1490(8) 1.0341(7) 0.6302(2) 0.023(2) Uani 1 1 d . . . . .
H33 H 0.182315 1.077654 0.615904 0.027 Uiso 1 1 calc R U . . .
C24 C -0.1044(7) 0.8756(7) 0.7266(2) 0.0199(19) Uani 1 1 d . . . . .
C39 C 0.4824(8) 0.5853(6) 0.6733(2) 0.0205(19) Uani 1 1 d . . . . .
H39 H 0.529667 0.542718 0.661716 0.025 Uiso 1 1 calc R U . . .
C49 C 0.2406(8) 1.0045(7) 0.7410(2) 0.0209(19) Uani 1 1 d . . . . .
H49 H 0.195366 0.986599 0.757864 0.025 Uiso 1 1 calc R U . . .
C46 C 0.4148(9) 0.8063(7) 0.8149(2) 0.030(2) Uani 1 1 d . . . . .
H46 H 0.481041 0.837724 0.824312 0.036 Uiso 1 1 calc R U . . .
C31 C 0.1041(7) 0.8643(7) 0.64667(19) 0.0174(18) Uani 1 1 d . . . . .
H31 H 0.107315 0.794737 0.643315 0.021 Uiso 1 1 calc R U . . .
C48 C 0.2870(7) 0.9275(6) 0.72181(18) 0.0144(17) Uani 1 1 d . U . . .
C37 C 0.4634(8) 0.7051(6) 0.7149(2) 0.022(2) Uani 1 1 d . . . . .
H37 H 0.498087 0.741066 0.731417 0.026 Uiso 1 1 calc R U . . .
C53 C 0.3541(8) 0.9566(7) 0.6968(2) 0.0210(19) Uani 1 1 d . . . . .
H53 H 0.385501 0.907522 0.683924 0.025 Uiso 1 1 calc R U . . .
C35 C 0.0436(7) 1.0084(6) 0.6775(2) 0.0181(18) Uani 1 1 d . . . . .
H35 H 0.006325 1.034369 0.694746 0.022 Uiso 1 1 calc R U . . .
C19 C -0.0604(8) 0.6147(7) 0.6950(2) 0.0214(19) Uani 1 1 d . . . . .
H19 H -0.010609 0.603041 0.712341 0.026 Uiso 1 1 calc R U . . .
C32 C 0.1542(8) 0.9316(7) 0.6256(2) 0.0204(19) Uani 1 1 d . . . . .
H32 H 0.191606 0.906291 0.608292 0.024 Uiso 1 1 calc R U . . .
C40 C 0.3602(8) 0.5943(7) 0.6664(2) 0.022(2) Uani 1 1 d . . . . .
H40 H 0.324982 0.555786 0.650459 0.026 Uiso 1 1 calc R U . . .
C18 C -0.0708(7) 0.7117(7) 0.68290(19) 0.0189(18) Uani 1 1 d . . . . .
C50 C 0.2616(8) 1.1056(7) 0.7350(2) 0.025(2) Uani 1 1 d . . . . .
H50 H 0.230645 1.155113 0.747804 0.03 Uiso 1 1 calc R U . . .
C38 C 0.5326(8) 0.6406(7) 0.6978(2) 0.023(2) Uani 1 1 d . . . . .
H38 H 0.613802 0.634115 0.702738 0.028 Uiso 1 1 calc R U . . .
C29 C -0.0935(8) 0.8704(7) 0.7582(2) 0.022(2) Uani 1 1 d . . . . .
H29 H -0.025149 0.842175 0.767529 0.026 Uiso 1 1 calc R U . . .
C52 C 0.3751(8) 1.0598(7) 0.6909(2) 0.025(2) Uani 1 1 d . . . . .
H52 H 0.420238 1.078771 0.674056 0.03 Uiso 1 1 calc R U . . .
C25 C -0.2079(8) 0.9179(7) 0.7126(2) 0.027(2) Uani 1 1 d . . . . .
H25 H -0.216996 0.920108 0.691125 0.033 Uiso 1 1 calc R U . . .
C34 C 0.0940(8) 1.0736(7) 0.6562(2) 0.024(2) Uani 1 1 d . . . . .
H34 H 0.091148 1.143302 0.659232 0.029 Uiso 1 1 calc R U . . .
C26 C -0.2962(9) 0.9561(7) 0.7309(3) 0.034(2) Uani 1 1 d . . . . .
H26 H -0.364022 0.985396 0.72162 0.041 Uiso 1 1 calc R U . . .
C28 C -0.1838(10) 0.9069(8) 0.7764(2) 0.034(2) Uani 1 1 d . . . . .
H28 H -0.176517 0.901657 0.797942 0.041 Uiso 1 1 calc R U . . .
C20 C -0.1233(8) 0.5352(7) 0.6816(2) 0.027(2) Uani 1 1 d . . . . .
H20 H -0.114662 0.470168 0.689647 0.033 Uiso 1 1 calc R U . . .
C45 C 0.3467(10) 0.7395(8) 0.8318(2) 0.039(3) Uani 1 1 d . . . . .
H45 H 0.365614 0.727777 0.852671 0.046 Uiso 1 1 calc R U . . .
C43 C 0.2196(9) 0.7096(8) 0.7868(2) 0.031(2) Uani 1 1 d . . . . .
H43 H 0.1541 0.676661 0.777522 0.038 Uiso 1 1 calc R U . . .
C51 C 0.3286(8) 1.1331(7) 0.7100(2) 0.024(2) Uani 1 1 d . . . . .
H51 H 0.342565 1.201224 0.70598 0.029 Uiso 1 1 calc R U . . .
C23 C -0.1460(7) 0.7289(8) 0.6569(2) 0.028(2) Uani 1 1 d . . . . .
H23 H -0.153718 0.793763 0.648664 0.033 Uiso 1 1 calc R U . . .
C44 C 0.2516(11) 0.6908(9) 0.8176(2) 0.047(3) Uani 1 1 d . . . . .
H44 H 0.207725 0.644455 0.828861 0.056 Uiso 1 1 calc R U . . .
C21 C -0.1985(8) 0.5522(8) 0.6563(2) 0.030(2) Uani 1 1 d . . . . .
H21 H -0.242641 0.498916 0.64764 0.036 Uiso 1 1 calc R U . . .
C22 C -0.2092(8) 0.6490(8) 0.6435(2) 0.031(2) Uani 1 1 d . . . . .
H22 H -0.25852 0.659862 0.625996 0.037 Uiso 1 1 calc R U . . .
C27 C -0.2852(9) 0.9515(8) 0.7627(3) 0.032(2) Uani 1 1 d . . . . .
H27 H -0.344695 0.977822 0.774958 0.038 Uiso 1 1 calc R U . . .
O17 O 0.9917(7) 0.6005(6) 0.3689(2) 0.048(2) Uani 1 1 d . . . . .
H17A H 0.923862 0.599211 0.36107 0.073 Uiso 1 1 calc R U . . .
O11 O 0.4371(8) 0.3856(7) 0.4086(2) 0.060(2) Uani 1 1 d . . . . .
O13 O -0.0100(5) 0.7212(5) 0.57766(14) 0.0211(13) Uani 1 1 d D . . . .
O12 O 0.6203(7) 0.2561(5) 0.40873(16) 0.0377(18) Uani 1 1 d D . . . .
C54 C 1.0569(14) 0.6765(10) 0.3552(4) 0.077(4) Uani 1 1 d . U . . .
H54A H 1.025855 0.688232 0.334493 0.116 Uiso 1 1 calc R U . . .
H54B H 1.139313 0.656418 0.354506 0.116 Uiso 1 1 calc R U . . .
H54C H 1.050906 0.737549 0.367157 0.116 Uiso 1 1 calc R U . . .
C55 C -0.4191(9) 0.8640(9) 0.6433(3) 0.041(3) Uani 1 1 d . . . . .
H55A H -0.361819 0.906696 0.63352 0.061 Uiso 1 1 calc R U . . .
H55B H -0.399361 0.794287 0.639741 0.061 Uiso 1 1 calc R U . . .
H55C H -0.417546 0.877249 0.665182 0.061 Uiso 1 1 calc R U . . .
O18 O -0.5363(7) 0.8847(6) 0.63037(17) 0.0384(18) Uani 1 1 d D . . . .
O10 O 0.4644(5) 1.0386(5) 0.45072(14) 0.0217(14) Uani 1 1 d D . . . .
O14 O 0.0904(6) 0.6060(5) 0.62511(14) 0.0216(14) Uani 1 1 d D . . . .
O16 O -0.1790(10) 0.4254(6) 0.5802(2) 0.071(3) Uani 1 1 d . . . . .
H15A H -0.189(13) 0.552(5) 0.563(3) 0.106 Uiso 1 1 d D U . . .
H15B H -0.227(13) 0.611(9) 0.5359(7) 0.106 Uiso 1 1 d D U . . .
H18 H -0.531(14) 0.948(6) 0.620(3) 0.106 Uiso 1 1 d D U . . .
H10A H 0.532(7) 1.018(11) 0.440(2) 0.106 Uiso 1 1 d D U . . .
H10B H 0.409(8) 1.051(11) 0.4339(19) 0.106 Uiso 1 1 d D U . . .
H14A H 0.054(11) 0.543(5) 0.629(3) 0.106 Uiso 1 1 d D U . . .
H14B H 0.142(10) 0.588(9) 0.609(2) 0.106 Uiso 1 1 d D U . . .
H13A H -0.070(10) 0.684(10) 0.567(3) 0.106 Uiso 1 1 d D U . . .
H13B H 0.015(13) 0.686(10) 0.596(2) 0.106 Uiso 1 1 d D U . . .
H12A H 0.578(10) 0.221(10) 0.393(2) 0.106 Uiso 1 1 d D U . . .
H12B H 0.682(9) 0.285(10) 0.397(2) 0.106 Uiso 1 1 d D U . . .



#----------------------------------------------------------------------------#
#                   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
Er1 O6 2.299(5) . ?
Er1 O1 2.301(6) . ?
Er1 O5 2.323(5) . ?
Er1 O7 2.346(5) . ?
Er1 O8 2.346(5) . ?
Er1 O3 2.367(5) . ?
Er1 O4 2.369(5) . ?
Er1 O2 2.374(5) . ?
Er1 N1 2.414(7) . ?
W1 C6 2.141(8) . ?
W1 C5 2.145(9) . ?
W1 C1 2.149(8) . ?
W1 C4 2.151(8) . ?
W1 C7 2.157(8) . ?
W1 C3 2.159(9) . ?
W1 C8 2.169(9) . ?
W1 C2 2.179(9) . ?
P2 N13 1.590(7) . ?
P2 C48 1.778(9) . ?
P2 C42 1.791(8) . ?
P2 C36 1.801(8) . ?
P1 N13 1.587(7) . ?
P1 C30 1.797(9) . ?
P1 C18 1.806(9) . ?
P1 C24 1.813(9) . ?
O1 H1A 0.8796 . ?
O1 H1B 0.8832 . ?
O4 N9 1.317(8) . ?
O5 N10 1.323(8) . ?
O2 H2A 0.8707 . ?
O2 H2B 0.8686 . ?
O3 H3A 0.8931 . ?
O3 H3B 0.8938 . ?
O8 C9 1.39(3) . ?
O6 N11 1.339(8) . ?
O9 N12 1.307(9) . ?
O15 H15A 0.95(2) . ?
O15 H15B 0.95(2) . ?
N11 C10 1.336(10) . ?
N11 C11 1.350(10) 3_666 ?
N1 C1 1.145(9) . ?
N10 C13 1.340(10) . ?
N10 C12 1.341(10) . ?
N9 C14 1.355(10) . ?
N9 C17 1.356(11) . ?
N12 C16 1.352(11) . ?
N12 C15 1.360(10) . ?
N7 C7 1.162(10) . ?
N4 C4 1.157(10) . ?
N8 C8 1.153(10) . ?
N6 C6 1.170(10) . ?
C12 C13 1.376(11) 3_566 ?
C12 H12 0.93 . ?
C10 C11 1.364(11) . ?
C10 H10 0.93 . ?
N5 C5 1.164(11) . ?
C11 H11 0.93 . ?
C17 C16 1.339(11) . ?
C17 H17 0.93 . ?
N3 C3 1.177(11) . ?
C13 H13 0.93 . ?
C15 C14 1.368(11) . ?
C15 H15 0.93 . ?
C14 H14 0.93 . ?
N2 C2 1.146(11) . ?
C16 H16 0.93 . ?
C30 C31 1.397(12) . ?
C30 C35 1.407(11) . ?
C36 C41 1.388(12) . ?
C36 C37 1.402(11) . ?
C47 C46 1.391(12) . ?
C47 C42 1.408(12) . ?
C47 H47 0.93 . ?
C42 C43 1.379(13) . ?
C41 C40 1.383(12) . ?
C41 H41 0.93 . ?
C33 C32 1.369(12) . ?
C33 C34 1.396(13) . ?
C33 H33 0.93 . ?
C24 C29 1.365(12) . ?
C24 C25 1.402(12) . ?
C39 C38 1.384(12) . ?
C39 C40 1.395(12) . ?
C39 H39 0.93 . ?
C49 C50 1.380(12) . ?
C49 C48 1.419(11) . ?
C49 H49 0.93 . ?
C46 C45 1.388(14) . ?
C46 H46 0.93 . ?
C31 C32 1.400(12) . ?
C31 H31 0.93 . ?
C48 C53 1.387(12) . ?
C37 C38 1.380(12) . ?
C37 H37 0.93 . ?
C53 C52 1.408(12) . ?
C53 H53 0.93 . ?
C35 C34 1.392(12) . ?
C35 H35 0.93 . ?
C19 C20 1.379(12) . ?
C19 C18 1.387(12) . ?
C19 H19 0.93 . ?
C32 H32 0.93 . ?
C40 H40 0.93 . ?
C18 C23 1.397(12) . ?
C50 C51 1.382(13) . ?
C50 H50 0.93 . ?
C38 H38 0.93 . ?
C29 C28 1.387(13) . ?
C29 H29 0.93 . ?
C52 C51 1.383(13) . ?
C52 H52 0.93 . ?
C25 C26 1.380(13) . ?
C25 H25 0.93 . ?
C34 H34 0.93 . ?
C26 C27 1.373(15) . ?
C26 H26 0.93 . ?
C28 C27 1.391(14) . ?
C28 H28 0.93 . ?
C20 C21 1.374(14) . ?
C20 H20 0.93 . ?
C45 C44 1.369(14) . ?
C45 H45 0.93 . ?
C43 C44 1.388(13) . ?
C43 H43 0.93 . ?
C51 H51 0.93 . ?
C23 C22 1.385(13) . ?
C23 H23 0.93 . ?
C44 H44 0.93 . ?
C21 C22 1.395(14) . ?
C21 H21 0.93 . ?
C22 H22 0.93 . ?
C27 H27 0.93 . ?
O17 C54 1.384(15) . ?
O17 H17A 0.82 . ?
O13 H13A 0.95(2) . ?
O13 H13B 0.94(2) . ?
O12 H12A 0.951(15) . ?
O12 H12B 0.949(15) . ?
C54 H54A 0.96 . ?
C54 H54B 0.96 . ?
C54 H54C 0.96 . ?
C55 O18 1.433(12) . ?
C55 H55A 0.96 . ?
C55 H55B 0.96 . ?
C55 H55C 0.96 . ?
O18 H18 0.96(2) . ?
O10 H10A 0.95(2) . ?
O10 H10B 0.95(2) . ?
O14 H14A 0.94(2) . ?
O14 H14B 0.94(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
O6 Er1 O1 146.3(2) . . ?
O6 Er1 O5 73.62(18) . . ?
O1 Er1 O5 138.74(19) . . ?
O6 Er1 O7 98.4(2) . . ?
O1 Er1 O7 86.6(2) . . ?
O5 Er1 O7 73.21(19) . . ?
O6 Er1 O8 98.4(2) . . ?
O1 Er1 O8 86.6(2) . . ?
O5 Er1 O8 73.21(19) . . ?
O6 Er1 O3 87.7(2) . . ?
O1 Er1 O3 107.4(2) . . ?
O5 Er1 O3 75.16(19) . . ?
O7 Er1 O3 144.50(18) . . ?
O8 Er1 O3 144.50(18) . . ?
O6 Er1 O4 144.63(19) . . ?
O1 Er1 O4 69.08(19) . . ?
O5 Er1 O4 71.94(18) . . ?
O7 Er1 O4 79.21(19) . . ?
O8 Er1 O4 79.21(19) . . ?
O3 Er1 O4 76.02(19) . . ?
O6 Er1 O2 80.5(2) . . ?
O1 Er1 O2 76.5(2) . . ?
O5 Er1 O2 137.82(19) . . ?
O7 Er1 O2 144.45(19) . . ?
O8 Er1 O2 144.45(19) . . ?
O3 Er1 O2 71.02(19) . . ?
O4 Er1 O2 121.5(2) . . ?
O6 Er1 N1 75.5(2) . . ?
O1 Er1 N1 74.6(2) . . ?
O5 Er1 N1 128.38(19) . . ?
O7 Er1 N1 71.7(2) . . ?
O8 Er1 N1 71.7(2) . . ?
O3 Er1 N1 142.9(2) . . ?
O4 Er1 N1 134.2(2) . . ?
O2 Er1 N1 73.7(2) . . ?
C6 W1 C5 71.2(3) . . ?
C6 W1 C1 75.7(3) . . ?
C5 W1 C1 79.1(3) . . ?
C6 W1 C4 71.5(3) . . ?
C5 W1 C4 108.7(3) . . ?
C1 W1 C4 141.1(3) . . ?
C6 W1 C7 76.4(3) . . ?
C5 W1 C7 141.5(3) . . ?
C1 W1 C7 73.1(3) . . ?
C4 W1 C7 79.3(3) . . ?
C6 W1 C3 119.6(3) . . ?
C5 W1 C3 74.9(3) . . ?
C1 W1 C3 142.2(3) . . ?
C4 W1 C3 74.4(3) . . ?
C7 W1 C3 141.3(3) . . ?
C6 W1 C8 141.6(3) . . ?
C5 W1 C8 145.2(3) . . ?
C1 W1 C8 114.5(3) . . ?
C4 W1 C8 81.3(3) . . ?
C7 W1 C8 72.3(3) . . ?
C3 W1 C8 76.2(3) . . ?
C6 W1 C2 140.8(3) . . ?
C5 W1 C2 81.1(3) . . ?
C1 W1 C2 72.0(3) . . ?
C4 W1 C2 145.9(3) . . ?
C7 W1 C2 113.8(3) . . ?
C3 W1 C2 77.2(3) . . ?
C8 W1 C2 73.9(3) . . ?
N13 P2 C48 114.5(4) . . ?
N13 P2 C42 107.8(4) . . ?
C48 P2 C42 106.9(4) . . ?
N13 P2 C36 110.7(4) . . ?
C48 P2 C36 109.3(4) . . ?
C42 P2 C36 107.3(4) . . ?
N13 P1 C30 114.9(4) . . ?
N13 P1 C18 109.2(4) . . ?
C30 P1 C18 107.2(4) . . ?
N13 P1 C24 108.9(4) . . ?
C30 P1 C24 109.8(4) . . ?
C18 P1 C24 106.5(4) . . ?
Er1 O1 H1A 110.1 . . ?
Er1 O1 H1B 111.7 . . ?
H1A O1 H1B 103.1 . . ?
N9 O4 Er1 127.7(4) . . ?
N10 O5 Er1 133.4(4) . . ?
Er1 O2 H2A 110.6 . . ?
Er1 O2 H2B 110 . . ?
H2A O2 H2B 103.8 . . ?
Er1 O3 H3A 111.8 . . ?
Er1 O3 H3B 111.2 . . ?
H3A O3 H3B 102.4 . . ?
C9 O8 Er1 132.2(10) . . ?
N11 O6 Er1 132.4(4) . . ?
H15A O15 H15B 100(3) . . ?
C10 N11 O6 120.6(7) . . ?
C10 N11 C11 119.7(7) . 3_666 ?
O6 N11 C11 119.6(7) . 3_666 ?
C1 N1 Er1 177.2(6) . . ?
O5 N10 C13 120.9(6) . . ?
O5 N10 C12 118.0(6) . . ?
C13 N10 C12 121.0(7) . . ?
O4 N9 C14 120.6(6) . . ?
O4 N9 C17 120.0(7) . . ?
C14 N9 C17 119.4(7) . . ?
O9 N12 C16 121.3(7) . . ?
O9 N12 C15 119.8(7) . . ?
C16 N12 C15 118.9(7) . . ?
N1 C1 W1 179.2(7) . . ?
P1 N13 P2 135.9(5) . . ?
N10 C12 C13 119.8(7) . 3_566 ?
N10 C12 H12 120.1 . . ?
C13 C12 H12 120.1 3_566 . ?
N11 C10 C11 120.6(8) . . ?
N11 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
N11 C11 C10 119.7(8) 3_666 . ?
N11 C11 H11 120.1 3_666 . ?
C10 C11 H11 120.1 . . ?
N6 C6 W1 179.3(7) . . ?
C16 C17 N9 120.9(8) . . ?
C16 C17 H17 119.6 . . ?
N9 C17 H17 119.6 . . ?
N7 C7 W1 178.2(7) . . ?
N4 C4 W1 175.7(7) . . ?
N10 C13 C12 119.2(7) . 3_566 ?
N10 C13 H13 120.4 . . ?
C12 C13 H13 120.4 3_566 . ?
N5 C5 W1 176.4(7) . . ?
N12 C15 C14 120.5(7) . . ?
N12 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
N9 C14 C15 119.6(7) . . ?
N9 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
N8 C8 W1 177.1(7) . . ?
N3 C3 W1 177.5(7) . . ?
N2 C2 W1 178.2(8) . . ?
C17 C16 N12 120.8(8) . . ?
C17 C16 H16 119.6 . . ?
N12 C16 H16 119.6 . . ?
C31 C30 C35 120.0(8) . . ?
C31 C30 P1 118.4(6) . . ?
C35 C30 P1 121.0(7) . . ?
C41 C36 C37 118.6(8) . . ?
C41 C36 P2 120.2(6) . . ?
C37 C36 P2 121.2(6) . . ?
C46 C47 C42 119.3(9) . . ?
C46 C47 H47 120.3 . . ?
C42 C47 H47 120.3 . . ?
C43 C42 C47 119.7(8) . . ?
C43 C42 P2 120.7(7) . . ?
C47 C42 P2 119.5(7) . . ?
C40 C41 C36 121.0(8) . . ?
C40 C41 H41 119.5 . . ?
C36 C41 H41 119.5 . . ?
C32 C33 C34 120.5(8) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C29 C24 C25 119.5(8) . . ?
C29 C24 P1 120.9(7) . . ?
C25 C24 P1 119.1(7) . . ?
C38 C39 C40 119.3(8) . . ?
C38 C39 H39 120.4 . . ?
C40 C39 H39 120.4 . . ?
C50 C49 C48 121.0(8) . . ?
C50 C49 H49 119.5 . . ?
C48 C49 H49 119.5 . . ?
C45 C46 C47 120.3(9) . . ?
C45 C46 H46 119.9 . . ?
C47 C46 H46 119.9 . . ?
C30 C31 C32 119.0(8) . . ?
C30 C31 H31 120.5 . . ?
C32 C31 H31 120.5 . . ?
C53 C48 C49 118.1(8) . . ?
C53 C48 P2 123.4(6) . . ?
C49 C48 P2 118.4(6) . . ?
C38 C37 C36 120.3(8) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C48 C53 C52 120.5(8) . . ?
C48 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
C34 C35 C30 119.7(8) . . ?
C34 C35 H35 120.1 . . ?
C30 C35 H35 120.1 . . ?
C20 C19 C18 120.7(9) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C33 C32 C31 120.9(8) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C41 C40 C39 120.0(8) . . ?
C41 C40 H40 120 . . ?
C39 C40 H40 120 . . ?
C19 C18 C23 119.5(9) . . ?
C19 C18 P1 119.9(7) . . ?
C23 C18 P1 120.5(7) . . ?
C49 C50 C51 120.0(9) . . ?
C49 C50 H50 120 . . ?
C51 C50 H50 120 . . ?
C37 C38 C39 120.7(8) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
C24 C29 C28 120.4(9) . . ?
C24 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C51 C52 C53 119.9(9) . . ?
C51 C52 H52 120 . . ?
C53 C52 H52 120 . . ?
C26 C25 C24 119.8(9) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C35 C34 C33 119.8(8) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C27 C26 C25 120.7(10) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C29 C28 C27 120.3(9) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C21 C20 C19 119.9(9) . . ?
C21 C20 H20 120 . . ?
C19 C20 H20 120 . . ?
C44 C45 C46 119.8(9) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C42 C43 C44 119.9(9) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 H43 120.1 . . ?
C50 C51 C52 120.4(8) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 H51 119.8 . . ?
C22 C23 C18 119.8(10) . . ?
C22 C23 H23 120.1 . . ?
C18 C23 H23 120.1 . . ?
C45 C44 C43 121.0(10) . . ?
C45 C44 H44 119.5 . . ?
C43 C44 H44 119.5 . . ?
C20 C21 C22 120.4(9) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C23 C22 C21 119.7(9) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C26 C27 C28 119.2(9) . . ?
C26 C27 H27 120.4 . . ?
C28 C27 H27 120.4 . . ?
C54 O17 H17A 109.5 . . ?
H13A O13 H13B 111(10) . . ?
H12A O12 H12B 99(2) . . ?
O17 C54 H54A 109.5 . . ?
O17 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
O17 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O18 C55 H55A 109.5 . . ?
O18 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
O18 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C55 O18 H18 106(10) . . ?
H10A O10 H10B 100(3) . . ?
H14A O14 H14B 100(3) . . ?


# END of CIF
####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1911095'
loop_
_audit_author_name
_audit_author_address
'Robert Jankowski'
;Jagiellonian University, Faculty of Chemistry, Krakow
Poland
;
_audit_update_record             
;
2019-04-18 deposited with the CCDC.	2019-07-22 downloaded from the CCDC.
;

_audit_creation_date             2019-04-18T19:08:15-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C108.60 H124 N26 O35.40 P4 W2 Yb2'
_chemical_formula_sum            'C108.60 H124 N26 O35.40 P4 W2 Yb2'
_chemical_formula_weight         3197.59

#----------------------------------------------------------------------------#
#                   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                   11.1666(3)
_cell_length_b                   13.1043(4)
_cell_length_c                   43.0681(13)
_cell_angle_alpha                90
_cell_angle_beta                 92.0600(10)
_cell_angle_gamma                90
_cell_volume                     6298.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    68360
_cell_measurement_theta_min      2.397
_cell_measurement_theta_max      27.103
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3178

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

_exptl_absorpt_coefficient_mu    3.43
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.645
_exptl_absorpt_correction_T_max  0.875

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.1121
_diffrn_reflns_av_unetI/netI     0.0792
_diffrn_reflns_number            68360
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_theta_min         2.397
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             13886
_reflns_number_gt                10202
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   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)+142.3656P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         13886
_refine_ls_number_parameters     850
_refine_ls_number_restraints     99
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1273
_refine_ls_R_factor_gt           0.0944
_refine_ls_wR_factor_ref         0.1708
_refine_ls_wR_factor_gt          0.1625
_refine_ls_goodness_of_fit_ref   1.402
_refine_ls_restrained_S_all      1.398
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         3.047
_refine_diff_density_min         -5.538
_refine_diff_density_rms         0.232

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.849 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.385 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.25189(4) 0.77717(4) 0.49726(2) 0.01105(13) Uani 1 1 d . . . . .
W1 W 0.65553(4) 0.72205(4) 0.42225(2) 0.01043(12) Uani 1 1 d . . . . .
P2 P 0.2479(3) 0.7980(2) 0.72946(7) 0.0120(6) Uani 1 1 d . . . . .
P1 P 0.0037(3) 0.8144(3) 0.70173(7) 0.0141(7) Uani 1 1 d . . . . .
O1 O 0.3271(8) 0.9364(7) 0.4902(2) 0.018(2) Uani 1 1 d . . . . .
H1A H 0.38093 0.94966 0.504572 0.027 Uiso 1 1 d R U . . .
H1B H 0.272042 0.981703 0.492921 0.027 Uiso 1 1 d R U . . .
O4 O 0.0980(7) 0.8992(6) 0.50093(19) 0.0112(17) Uani 1 1 d . U . . .
O5 O 0.0710(7) 0.6941(6) 0.49479(19) 0.0128(18) Uani 1 1 d . U . . .
O2 O 0.4254(7) 0.7819(8) 0.5304(2) 0.0216(19) Uani 1 1 d . . . . .
H2A H 0.477824 0.738023 0.52442 0.032 Uiso 1 1 d R U . . .
H2B H 0.408033 0.761577 0.548823 0.032 Uiso 1 1 d R U . . .
O3 O 0.1951(7) 0.7667(7) 0.54895(19) 0.0180(19) Uani 1 1 d . . . . .
H3A H 0.251039 0.736371 0.560907 0.027 Uiso 1 1 d R U . . .
H3B H 0.132459 0.725432 0.550655 0.027 Uiso 1 1 d R U . . .
O8 O 0.1801(7) 0.7863(7) 0.44575(19) 0.0171(18) Uani 0.3 1 d . U P A 1
C9 C 0.232(4) 0.829(3) 0.4188(10) 0.014(7) Uani 0.3 1 d . U P A 1
O7 O 0.1801(7) 0.7863(7) 0.44575(19) 0.0171(18) Uani 0.7 1 d . . P A 2
O8A O 0.2662(11) 0.8896(10) 0.3979(3) 0.019(3) Uani 0.7 1 d . . P B 3
O6 O 0.2938(7) 0.6082(6) 0.4999(2) 0.0142(18) Uani 1 1 d . U . . .
O9 O -0.2545(8) 0.9075(8) 0.5813(2) 0.021(2) Uani 1 1 d . U . . .
O15 O -0.2071(10) 0.6167(8) 0.5570(2) 0.032(3) Uani 1 1 d D . . . .
N11 N 0.3973(8) 0.5559(7) 0.4999(2) 0.010(2) Uani 1 1 d . U . . .
N1 N 0.4178(8) 0.7561(7) 0.4643(2) 0.011(2) Uani 1 1 d . U . . .
N10 N 0.0394(8) 0.5965(7) 0.4972(2) 0.010(2) Uani 1 1 d . U . . .
N9 N 0.0104(8) 0.9007(7) 0.5207(2) 0.010(2) Uani 1 1 d . U . . .
N12 N -0.1703(8) 0.9069(7) 0.5615(2) 0.010(2) Uani 1 1 d . U . . .
N7 N 0.7314(9) 0.6504(8) 0.4940(2) 0.016(2) Uani 1 1 d . . . . .
N4 N 0.9472(9) 0.7667(9) 0.4261(3) 0.021(2) Uani 1 1 d . . . . .
C1 C 0.5000(9) 0.7448(7) 0.4494(2) 0.005(2) Uani 1 1 d . U . . .
N13 N 0.1092(9) 0.7711(9) 0.7233(2) 0.017(2) Uani 1 1 d . . . . .
N8 N 0.7451(10) 0.4812(8) 0.4175(3) 0.020(2) Uani 1 1 d . U . . .
N6 N 0.7081(10) 0.9374(8) 0.4602(3) 0.020(2) Uani 1 1 d . . . . .
C12 C -0.0277(10) 0.5546(9) 0.4740(3) 0.013(2) Uani 1 1 d . . . . .
H12 H -0.046432 0.591991 0.456173 0.015 Uiso 1 1 calc R U . . .
C10 C 0.4570(11) 0.5354(9) 0.5266(3) 0.015(3) Uani 1 1 d . . . . .
H10 H 0.427443 0.558961 0.545199 0.017 Uiso 1 1 calc R U . . .
N5 N 0.5213(10) 0.9138(10) 0.3854(3) 0.024(3) Uani 1 1 d . . . . .
C11 C 0.5604(11) 0.4806(9) 0.5269(3) 0.014(3) Uani 1 1 d . U . . .
H11 H 0.60213 0.468291 0.545616 0.017 Uiso 1 1 calc R U . . .
C6 C 0.6905(10) 0.8626(9) 0.4466(3) 0.013(3) Uani 1 1 d . U . . .
C17 C 0.0253(10) 0.9529(9) 0.5476(3) 0.014(3) Uani 1 1 d . . . . .
H17 H 0.097556 0.985538 0.552414 0.016 Uiso 1 1 calc R U . . .
C7 C 0.7040(9) 0.6739(8) 0.4688(3) 0.007(2) Uani 1 1 d . U . . .
N3 N 0.7409(10) 0.6935(8) 0.3496(3) 0.021(2) Uani 1 1 d . . . . .
C4 C 0.8461(11) 0.7498(8) 0.4238(3) 0.013(3) Uani 1 1 d . . . . .
C13 C 0.0686(10) 0.5440(9) 0.5231(3) 0.011(2) Uani 1 1 d . . . . .
H13 H 0.115717 0.573718 0.538937 0.014 Uiso 1 1 calc R U . . .
C5 C 0.5688(10) 0.8451(10) 0.3971(3) 0.016(3) Uani 1 1 d . . . . .
C15 C -0.1834(10) 0.8551(9) 0.5346(3) 0.014(3) Uani 1 1 d . . . . .
H15 H -0.254992 0.821214 0.52992 0.017 Uiso 1 1 calc R U . . .
C14 C -0.0929(10) 0.8516(8) 0.5139(3) 0.010(2) Uani 1 1 d . U . . .
H14 H -0.102952 0.815514 0.495405 0.012 Uiso 1 1 calc R U . . .
C8 C 0.7153(11) 0.5641(11) 0.4203(3) 0.016(3) Uani 1 1 d . . . . .
N2 N 0.4273(10) 0.5928(10) 0.3902(3) 0.025(3) Uani 1 1 d . . . . .
C3 C 0.7098(11) 0.7050(9) 0.3749(3) 0.013(2) Uani 1 1 d . . . . .
C2 C 0.5079(11) 0.6374(10) 0.4005(3) 0.014(3) Uani 1 1 d . . . . .
C16 C -0.0654(10) 0.9573(10) 0.5675(3) 0.017(3) Uani 1 1 d . . . . .
H16 H -0.056025 0.995404 0.585615 0.02 Uiso 1 1 calc R U . . .
C30 C 0.0489(10) 0.9026(9) 0.6726(3) 0.012(2) Uani 1 1 d . . . . .
C36 C 0.3416(10) 0.7121(9) 0.7073(3) 0.014(2) Uani 1 1 d . . . . .
C47 C 0.3828(11) 0.8242(10) 0.7845(3) 0.018(3) Uani 1 1 d . . . . .
H47 H 0.427948 0.87015 0.7733 0.022 Uiso 1 1 calc R U . . .
C42 C 0.2832(11) 0.7742(11) 0.7700(3) 0.020(3) Uani 1 1 d . . . . .
C41 C 0.2902(11) 0.6567(10) 0.6831(3) 0.017(3) Uani 1 1 d . . . . .
H41 H 0.209304 0.66438 0.67772 0.021 Uiso 1 1 calc R U . . .
C33 C 0.1489(11) 1.0346(12) 0.6303(3) 0.024(3) Uani 1 1 d . . . . .
H33 H 0.182735 1.078253 0.61599 0.029 Uiso 1 1 calc R U . . .
C24 C -0.1062(12) 0.8741(11) 0.7257(3) 0.022(3) Uani 1 1 d . . . . .
C39 C 0.4822(12) 0.5830(10) 0.6733(3) 0.021(3) Uani 1 1 d . . . . .
H39 H 0.529339 0.540372 0.661507 0.025 Uiso 1 1 calc R U . . .
C49 C 0.2412(11) 1.0044(10) 0.7408(3) 0.019(3) Uani 1 1 d . . . . .
H49 H 0.196549 0.986746 0.757841 0.022 Uiso 1 1 calc R U . . .
C46 C 0.4126(12) 0.8043(10) 0.8154(3) 0.024(3) Uani 1 1 d . . . . .
H46 H 0.48057 0.833893 0.824716 0.029 Uiso 1 1 calc R U . . .
C31 C 0.1043(11) 0.8637(10) 0.6466(3) 0.016(3) Uani 1 1 d . . . . .
H31 H 0.106733 0.793684 0.643138 0.019 Uiso 1 1 calc R U . . .
C48 C 0.2862(10) 0.9271(9) 0.7220(3) 0.014(3) Uani 1 1 d . U . . .
C37 C 0.4640(11) 0.7040(9) 0.7146(3) 0.017(3) Uani 1 1 d . . . . .
H37 H 0.49827 0.741306 0.730968 0.02 Uiso 1 1 calc R U . . .
C53 C 0.3537(11) 0.9560(10) 0.6965(3) 0.019(3) Uani 1 1 d . . . . .
H53 H 0.384122 0.906505 0.683427 0.022 Uiso 1 1 calc R U . . .
C35 C 0.0423(11) 1.0085(10) 0.6768(3) 0.019(3) Uani 1 1 d . . . . .
H35 H 0.004118 1.034455 0.693962 0.023 Uiso 1 1 calc R U . . .
C19 C -0.0605(12) 0.6128(11) 0.6954(3) 0.022(3) Uani 1 1 d . . . . .
H19 H -0.010813 0.601766 0.712873 0.026 Uiso 1 1 calc R U . . .
C32 C 0.1557(11) 0.9306(11) 0.6260(3) 0.019(3) Uani 1 1 d . . . . .
H32 H 0.195489 0.904871 0.609126 0.023 Uiso 1 1 calc R U . . .
C40 C 0.3604(12) 0.5897(10) 0.6670(3) 0.020(3) Uani 1 1 d . . . . .
H40 H 0.325092 0.548457 0.651616 0.024 Uiso 1 1 calc R U . . .
C18 C -0.0715(11) 0.7082(10) 0.6825(3) 0.018(3) Uani 1 1 d . . . . .
C50 C 0.2617(13) 1.1052(11) 0.7347(3) 0.025(3) Uani 1 1 d . . . . .
H50 H 0.230013 1.154807 0.747464 0.03 Uiso 1 1 calc R U . . .
C38 C 0.5336(12) 0.6402(11) 0.6972(3) 0.024(3) Uani 1 1 d . . . . .
H38 H 0.615609 0.635621 0.70158 0.029 Uiso 1 1 calc R U . . .
C29 C -0.0948(13) 0.8709(10) 0.7576(3) 0.024(3) Uani 1 1 d . . . . .
H29 H -0.025616 0.843687 0.766993 0.028 Uiso 1 1 calc R U . . .
C52 C 0.3747(12) 1.0592(10) 0.6908(3) 0.021(3) Uani 1 1 d . . . . .
H52 H 0.420395 1.077754 0.674096 0.025 Uiso 1 1 calc R U . . .
C25 C -0.2094(13) 0.9165(12) 0.7116(4) 0.030(3) Uani 1 1 d . . . . .
H25 H -0.218347 0.919026 0.690091 0.036 Uiso 1 1 calc R U . . .
C34 C 0.0918(12) 1.0752(11) 0.6558(3) 0.024(3) Uani 1 1 d . . . . .
H34 H 0.087057 1.145401 0.658594 0.029 Uiso 1 1 calc R U . . .
C26 C -0.2990(13) 0.9549(13) 0.7301(4) 0.037(4) Uani 1 1 d . . . . .
H26 H -0.367596 0.983311 0.720737 0.044 Uiso 1 1 calc R U . . .
C28 C -0.1850(15) 0.9076(12) 0.7761(4) 0.034(4) Uani 1 1 d . . . . .
H28 H -0.177378 0.903154 0.797622 0.041 Uiso 1 1 calc R U . . .
C20 C -0.1264(13) 0.5319(12) 0.6816(3) 0.027(3) Uani 1 1 d . . . . .
H20 H -0.120509 0.466916 0.690165 0.032 Uiso 1 1 calc R U . . .
C45 C 0.3423(16) 0.7414(13) 0.8321(4) 0.040(4) Uani 1 1 d . . . . .
H45 H 0.360753 0.730163 0.853017 0.048 Uiso 1 1 calc R U . . .
C43 C 0.2150(13) 0.7114(13) 0.7871(3) 0.034(4) Uani 1 1 d . . . . .
H43 H 0.148323 0.67963 0.777862 0.041 Uiso 1 1 calc R U . . .
C51 C 0.3292(12) 1.1349(11) 0.7096(3) 0.025(3) Uani 1 1 d . . . . .
H51 H 0.343349 1.20346 0.705568 0.03 Uiso 1 1 calc R U . . .
C23 C -0.1449(11) 0.7262(13) 0.6560(3) 0.029(3) Uani 1 1 d . . . . .
H23 H -0.150678 0.791139 0.647333 0.034 Uiso 1 1 calc R U . . .
C44 C 0.2436(17) 0.6941(16) 0.8181(4) 0.055(6) Uani 1 1 d . . . . .
H44 H 0.196508 0.650689 0.82962 0.066 Uiso 1 1 calc R U . . .
C21 C -0.1997(12) 0.5477(12) 0.6554(3) 0.026(3) Uani 1 1 d . . . . .
H21 H -0.242111 0.493697 0.646301 0.031 Uiso 1 1 calc R U . . .
C22 C -0.2089(11) 0.6450(13) 0.6429(3) 0.029(4) Uani 1 1 d . . . . .
H22 H -0.258838 0.656145 0.625528 0.034 Uiso 1 1 calc R U . . .
C27 C -0.2871(13) 0.9513(13) 0.7618(4) 0.034(4) Uani 1 1 d . . . . .
H27 H -0.347019 0.977883 0.773918 0.04 Uiso 1 1 calc R U . . .
O17 O 0.9905(11) 0.6018(10) 0.3668(4) 0.054(4) Uani 1 1 d . . . . .
H17A H 0.924258 0.623962 0.370984 0.081 Uiso 1 1 calc R U . . .
O11 O 0.436(2) 0.384(2) 0.4095(6) 0.173(12) Uani 1 1 d . U . . .
O13 O -0.0056(8) 0.7200(9) 0.5772(2) 0.021(2) Uani 1 1 d . . . . .
O12 O 0.6223(12) 0.2613(10) 0.4092(3) 0.047(3) Uani 1 1 d . . . . .
C54 C 1.054(5) 0.675(4) 0.3553(12) 0.23(3) Uani 1 1 d . U . . .
H54A H 1.029904 0.685319 0.333892 0.349 Uiso 1 1 calc R U . . .
H54B H 1.137446 0.656341 0.356591 0.349 Uiso 1 1 calc R U . . .
H54C H 1.042301 0.736524 0.366748 0.349 Uiso 1 1 calc R U . . .
C55 C -0.4201(15) 0.8602(13) 0.6425(4) 0.042(4) Uani 1 1 d . . . . .
H55A H -0.361852 0.893747 0.630207 0.063 Uiso 1 1 calc R U . . .
H55B H -0.404802 0.788127 0.642781 0.063 Uiso 1 1 calc R U . . .
H55C H -0.414676 0.886222 0.663366 0.063 Uiso 1 1 calc R U . . .
O18 O -0.5362(10) 0.8787(10) 0.6296(3) 0.040(3) Uani 1 1 d D . . . .
O10 O 0.4636(8) 1.0395(8) 0.4507(3) 0.022(2) Uani 1 1 d . . . . .
O14 O 0.0907(9) 0.6036(8) 0.6254(2) 0.021(2) Uani 1 1 d . . . . .
O16 O -0.1882(12) 0.4207(9) 0.5813(3) 0.050(3) Uani 1 1 d . . . . .
H15A H -0.202(18) 0.544(2) 0.557(5) 0.074 Uiso 1 1 d D U . . .
H15B H -0.212(18) 0.628(16) 0.5353(10) 0.074 Uiso 1 1 d D U . . .
H18 H -0.528(18) 0.948(5) 0.623(5) 0.074 Uiso 1 1 d D U . . .
H10A H 0.51(2) 1.020(19) 0.444(6) 0.074 Uiso 1 1 d . U . . .
H10B H 0.411(19) 1.055(17) 0.439(5) 0.074 Uiso 1 1 d . U . . .
H14A H 0.064(19) 0.547(17) 0.629(5) 0.074 Uiso 1 1 d . U . . .
H14B H 0.13(2) 0.586(17) 0.613(5) 0.074 Uiso 1 1 d . U . . .
H13A H -0.075(19) 0.698(16) 0.571(5) 0.074 Uiso 1 1 d . U . . .
H13B H 0.030(19) 0.695(16) 0.593(5) 0.074 Uiso 1 1 d . U . . .
H12A H 0.573(19) 0.236(17) 0.393(5) 0.074 Uiso 1 1 d . U . . .
H12B H 0.683(19) 0.270(17) 0.396(5) 0.074 Uiso 1 1 d . U . . .



#----------------------------------------------------------------------------#
#                   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 O6 2.266(8) . ?
Yb1 O1 2.274(9) . ?
Yb1 O5 2.293(8) . ?
Yb1 O7 2.334(8) . ?
Yb1 O8 2.334(8) . ?
Yb1 O3 2.340(8) . ?
Yb1 O4 2.357(8) . ?
Yb1 O2 2.366(9) . ?
Yb1 N1 2.391(10) . ?
Yb1 H1A 2.6929 . ?
Yb1 H1B 2.6967 . ?
W1 C6 2.148(12) . ?
W1 C1 2.149(10) . ?
W1 C7 2.151(11) . ?
W1 C5 2.152(13) . ?
W1 C4 2.157(12) . ?
W1 C3 2.161(12) . ?
W1 C2 2.172(13) . ?
W1 C8 2.178(14) . ?
P2 N13 1.601(11) . ?
P2 C48 1.778(13) . ?
P2 C42 1.803(12) . ?
P2 C36 1.831(12) . ?
P1 N13 1.579(10) . ?
P1 C30 1.792(13) . ?
P1 C24 1.809(13) . ?
P1 C18 1.810(13) . ?
O1 H1A 0.865 . ?
O1 H1B 0.8662 . ?
O4 N9 1.318(12) . ?
O5 N10 1.332(12) . ?
O2 H2A 0.8655 . ?
O2 H2B 0.866 . ?
O3 H3A 0.8886 . ?
O3 H3B 0.8894 . ?
O8 C9 1.43(4) . ?
O6 N11 1.344(12) . ?
O9 N12 1.290(12) . ?
O15 H15A 0.95(2) . ?
O15 H15B 0.95(2) . ?
N11 C10 1.335(16) . ?
N11 C11 1.351(15) 3_666 ?
N1 C1 1.148(13) . ?
N10 C13 1.342(15) . ?
N10 C12 1.343(15) . ?
N9 C14 1.343(15) . ?
N9 C17 1.352(16) . ?
N12 C15 1.347(15) . ?
N12 C16 1.361(16) . ?
N7 C7 1.159(15) . ?
N4 C4 1.151(15) . ?
N8 C8 1.143(17) . ?
N6 C6 1.155(16) . ?
C12 C13 1.378(16) 3_566 ?
C12 H12 0.93 . ?
C10 C11 1.360(17) . ?
C10 H10 0.93 . ?
N5 C5 1.152(16) . ?
C11 H11 0.93 . ?
C17 C16 1.351(17) . ?
C17 H17 0.93 . ?
N3 C3 1.165(15) . ?
C13 H13 0.93 . ?
C15 C14 1.371(16) . ?
C15 H15 0.93 . ?
C14 H14 0.93 . ?
N2 C2 1.148(16) . ?
C16 H16 0.93 . ?
C30 C31 1.395(17) . ?
C30 C35 1.402(17) . ?
C36 C41 1.376(18) . ?
C36 C37 1.395(16) . ?
C47 C46 1.385(18) . ?
C47 C42 1.417(19) . ?
C47 H47 0.93 . ?
C42 C43 1.357(19) . ?
C41 C40 1.382(18) . ?
C41 H41 0.93 . ?
C33 C32 1.38(2) . ?
C33 C34 1.39(2) . ?
C33 H33 0.93 . ?
C24 C29 1.378(19) . ?
C24 C25 1.397(19) . ?
C39 C40 1.380(19) . ?
C39 C38 1.381(19) . ?
C39 H39 0.93 . ?
C49 C50 1.368(19) . ?
C49 C48 1.402(17) . ?
C49 H49 0.93 . ?
C46 C45 1.36(2) . ?
C46 H46 0.93 . ?
C31 C32 1.385(18) . ?
C31 H31 0.93 . ?
C48 C53 1.406(18) . ?
C37 C38 1.382(17) . ?
C37 H37 0.93 . ?
C53 C52 1.397(18) . ?
C53 H53 0.93 . ?
C35 C34 1.389(19) . ?
C35 H35 0.93 . ?
C19 C18 1.371(19) . ?
C19 C20 1.410(19) . ?
C19 H19 0.93 . ?
C32 H32 0.93 . ?
C40 H40 0.93 . ?
C18 C23 1.401(18) . ?
C50 C51 1.40(2) . ?
C50 H50 0.93 . ?
C38 H38 0.93 . ?
C29 C28 1.39(2) . ?
C29 H29 0.93 . ?
C52 C51 1.39(2) . ?
C52 H52 0.93 . ?
C25 C26 1.39(2) . ?
C25 H25 0.93 . ?
C34 H34 0.93 . ?
C26 C27 1.37(2) . ?
C26 H26 0.93 . ?
C28 C27 1.40(2) . ?
C28 H28 0.93 . ?
C20 C21 1.38(2) . ?
C20 H20 0.93 . ?
C45 C44 1.38(2) . ?
C45 H45 0.93 . ?
C43 C44 1.38(2) . ?
C43 H43 0.93 . ?
C51 H51 0.93 . ?
C23 C22 1.39(2) . ?
C23 H23 0.93 . ?
C44 H44 0.93 . ?
C21 C22 1.39(2) . ?
C21 H21 0.93 . ?
C22 H22 0.93 . ?
C27 H27 0.93 . ?
O17 C54 1.30(5) . ?
O17 H17A 0.82 . ?
O13 H13A 0.9(2) . ?
O13 H13B 0.8(2) . ?
O12 H12A 0.9(2) . ?
O12 H12B 0.9(2) . ?
C54 H54A 0.96 . ?
C54 H54B 0.96 . ?
C54 H54C 0.96 . ?
C55 O18 1.414(19) . ?
C55 H55A 0.96 . ?
C55 H55B 0.96 . ?
C55 H55C 0.96 . ?
O18 H18 0.95(2) . ?
O10 H10A 0.6(2) . ?
O10 H10B 0.8(2) . ?
O14 H14A 0.8(2) . ?
O14 H14B 0.8(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
O6 Yb1 O1 145.8(3) . . ?
O6 Yb1 O5 73.6(3) . . ?
O1 Yb1 O5 139.3(3) . . ?
O6 Yb1 O7 99.2(3) . . ?
O1 Yb1 O7 86.6(3) . . ?
O5 Yb1 O7 73.1(3) . . ?
O6 Yb1 O8 99.2(3) . . ?
O1 Yb1 O8 86.6(3) . . ?
O5 Yb1 O8 73.1(3) . . ?
O6 Yb1 O3 87.6(3) . . ?
O1 Yb1 O3 107.2(3) . . ?
O5 Yb1 O3 75.4(3) . . ?
O7 Yb1 O3 144.2(3) . . ?
O8 Yb1 O3 144.2(3) . . ?
O6 Yb1 O4 144.0(3) . . ?
O1 Yb1 O4 70.2(3) . . ?
O5 Yb1 O4 71.4(3) . . ?
O7 Yb1 O4 78.6(3) . . ?
O8 Yb1 O4 78.6(3) . . ?
O3 Yb1 O4 75.7(3) . . ?
O6 Yb1 O2 80.3(3) . . ?
O1 Yb1 O2 76.0(3) . . ?
O5 Yb1 O2 137.8(3) . . ?
O7 Yb1 O2 144.9(3) . . ?
O8 Yb1 O2 144.9(3) . . ?
O3 Yb1 O2 70.8(3) . . ?
O4 Yb1 O2 121.7(3) . . ?
O6 Yb1 N1 75.7(3) . . ?
O1 Yb1 N1 74.2(3) . . ?
O5 Yb1 N1 128.1(3) . . ?
O7 Yb1 N1 71.8(3) . . ?
O8 Yb1 N1 71.8(3) . . ?
O3 Yb1 N1 143.2(3) . . ?
O4 Yb1 N1 134.5(3) . . ?
O2 Yb1 N1 74.1(3) . . ?
O6 Yb1 H1A 134.9 . . ?
O1 Yb1 H1A 17.6 . . ?
O5 Yb1 H1A 150.5 . . ?
O7 Yb1 H1A 103.4 . . ?
O8 Yb1 H1A 103.4 . . ?
O3 Yb1 H1A 95.7 . . ?
O4 Yb1 H1A 79.1 . . ?
O2 Yb1 H1A 59 . . ?
N1 Yb1 H1A 75.1 . . ?
O6 Yb1 H1B 163.2 . . ?
O1 Yb1 H1B 17.6 . . ?
O5 Yb1 H1B 123 . . ?
O7 Yb1 H1B 84.8 . . ?
O8 Yb1 H1B 84.8 . . ?
O3 Yb1 H1B 98.7 . . ?
O4 Yb1 H1B 52.7 . . ?
O2 Yb1 H1B 87 . . ?
N1 Yb1 H1B 90.3 . . ?
H1A Yb1 H1B 29.3 . . ?
C6 W1 C1 75.6(4) . . ?
C6 W1 C7 76.2(4) . . ?
C1 W1 C7 73.4(4) . . ?
C6 W1 C5 70.9(5) . . ?
C1 W1 C5 79.1(4) . . ?
C7 W1 C5 141.4(4) . . ?
C6 W1 C4 71.3(4) . . ?
C1 W1 C4 140.9(4) . . ?
C7 W1 C4 78.9(4) . . ?
C5 W1 C4 108.3(4) . . ?
C6 W1 C3 119.8(4) . . ?
C1 W1 C3 142.0(4) . . ?
C7 W1 C3 141.2(4) . . ?
C5 W1 C3 74.9(4) . . ?
C4 W1 C3 74.7(4) . . ?
C6 W1 C2 140.4(4) . . ?
C1 W1 C2 72.0(4) . . ?
C7 W1 C2 114.4(4) . . ?
C5 W1 C2 81.1(5) . . ?
C4 W1 C2 146.3(4) . . ?
C3 W1 C2 76.9(4) . . ?
C6 W1 C8 141.6(5) . . ?
C1 W1 C8 114.1(4) . . ?
C7 W1 C8 72.0(4) . . ?
C5 W1 C8 145.6(5) . . ?
C4 W1 C8 81.8(4) . . ?
C3 W1 C8 76.6(4) . . ?
C2 W1 C8 74.1(5) . . ?
N13 P2 C48 114.6(6) . . ?
N13 P2 C42 107.4(6) . . ?
C48 P2 C42 107.2(6) . . ?
N13 P2 C36 110.2(6) . . ?
C48 P2 C36 110.2(6) . . ?
C42 P2 C36 106.8(6) . . ?
N13 P1 C30 114.9(6) . . ?
N13 P1 C24 109.1(6) . . ?
C30 P1 C24 109.5(6) . . ?
N13 P1 C18 108.5(6) . . ?
C30 P1 C18 108.3(6) . . ?
C24 P1 C18 106.3(6) . . ?
Yb1 O1 H1A 109.8 . . ?
Yb1 O1 H1B 110.1 . . ?
H1A O1 H1B 104.1 . . ?
N9 O4 Yb1 127.8(6) . . ?
N10 O5 Yb1 133.4(6) . . ?
Yb1 O2 H2A 110.6 . . ?
Yb1 O2 H2B 109.8 . . ?
H2A O2 H2B 104.2 . . ?
Yb1 O3 H3A 111.7 . . ?
Yb1 O3 H3B 110.8 . . ?
H3A O3 H3B 102.7 . . ?
C9 O8 Yb1 131.0(17) . . ?
N11 O6 Yb1 132.4(6) . . ?
H15A O15 H15B 100(10) . . ?
C10 N11 O6 120.4(10) . . ?
C10 N11 C11 119.1(10) . 3_666 ?
O6 N11 C11 120.5(10) . 3_666 ?
C1 N1 Yb1 177.4(9) . . ?
O5 N10 C13 120.0(10) . . ?
O5 N10 C12 118.5(10) . . ?
C13 N10 C12 121.4(10) . . ?
O4 N9 C14 120.3(10) . . ?
O4 N9 C17 119.3(10) . . ?
C14 N9 C17 120.4(10) . . ?
O9 N12 C15 120.8(10) . . ?
O9 N12 C16 121.0(10) . . ?
C15 N12 C16 118.2(10) . . ?
N1 C1 W1 179.0(9) . . ?
P1 N13 P2 135.6(8) . . ?
N10 C12 C13 119.8(11) . 3_566 ?
N10 C12 H12 120.1 . . ?
C13 C12 H12 120.1 3_566 . ?
N11 C10 C11 120.8(12) . . ?
N11 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
N11 C11 C10 120.1(12) 3_666 . ?
N11 C11 H11 120 3_666 . ?
C10 C11 H11 120 . . ?
N6 C6 W1 178.6(11) . . ?
C16 C17 N9 119.5(11) . . ?
C16 C17 H17 120.2 . . ?
N9 C17 H17 120.2 . . ?
N7 C7 W1 178.3(10) . . ?
N4 C4 W1 176.4(11) . . ?
N10 C13 C12 118.9(11) . 3_566 ?
N10 C13 H13 120.6 . . ?
C12 C13 H13 120.6 3_566 . ?
N5 C5 W1 175.9(11) . . ?
N12 C15 C14 121.1(11) . . ?
N12 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
N9 C14 C15 119.4(11) . . ?
N9 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
N8 C8 W1 176.2(11) . . ?
N3 C3 W1 178.2(10) . . ?
N2 C2 W1 176.9(11) . . ?
C17 C16 N12 121.3(12) . . ?
C17 C16 H16 119.4 . . ?
N12 C16 H16 119.4 . . ?
C31 C30 C35 119.5(12) . . ?
C31 C30 P1 118.0(10) . . ?
C35 C30 P1 122.1(10) . . ?
C41 C36 C37 120.6(11) . . ?
C41 C36 P2 119.2(9) . . ?
C37 C36 P2 120.2(9) . . ?
C46 C47 C42 119.6(12) . . ?
C46 C47 H47 120.2 . . ?
C42 C47 H47 120.2 . . ?
C43 C42 C47 119.3(12) . . ?
C43 C42 P2 121.6(11) . . ?
C47 C42 P2 119.1(10) . . ?
C36 C41 C40 119.1(12) . . ?
C36 C41 H41 120.4 . . ?
C40 C41 H41 120.4 . . ?
C32 C33 C34 120.7(13) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C29 C24 C25 119.3(13) . . ?
C29 C24 P1 121.0(11) . . ?
C25 C24 P1 119.5(11) . . ?
C40 C39 C38 119.5(12) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C50 C49 C48 121.3(13) . . ?
C50 C49 H49 119.4 . . ?
C48 C49 H49 119.4 . . ?
C45 C46 C47 119.9(13) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 H46 120.1 . . ?
C32 C31 C30 119.2(12) . . ?
C32 C31 H31 120.4 . . ?
C30 C31 H31 120.4 . . ?
C49 C48 C53 118.2(12) . . ?
C49 C48 P2 119.2(10) . . ?
C53 C48 P2 122.5(10) . . ?
C38 C37 C36 119.3(11) . . ?
C38 C37 H37 120.4 . . ?
C36 C37 H37 120.4 . . ?
C52 C53 C48 119.6(12) . . ?
C52 C53 H53 120.2 . . ?
C48 C53 H53 120.2 . . ?
C34 C35 C30 120.9(13) . . ?
C34 C35 H35 119.5 . . ?
C30 C35 H35 119.5 . . ?
C18 C19 C20 118.4(13) . . ?
C18 C19 H19 120.8 . . ?
C20 C19 H19 120.8 . . ?
C33 C32 C31 121.0(12) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C39 C40 C41 120.9(12) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 H40 119.5 . . ?
C19 C18 C23 121.7(13) . . ?
C19 C18 P1 118.8(10) . . ?
C23 C18 P1 119.4(11) . . ?
C49 C50 C51 121.2(14) . . ?
C49 C50 H50 119.4 . . ?
C51 C50 H50 119.4 . . ?
C39 C38 C37 120.4(12) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C24 C29 C28 121.2(15) . . ?
C24 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C51 C52 C53 121.6(13) . . ?
C51 C52 H52 119.2 . . ?
C53 C52 H52 119.2 . . ?
C26 C25 C24 119.7(14) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C35 C34 C33 118.6(13) . . ?
C35 C34 H34 120.7 . . ?
C33 C34 H34 120.7 . . ?
C27 C26 C25 120.7(15) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C29 C28 C27 119.1(15) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C21 C20 C19 121.1(14) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C46 C45 C44 120.5(14) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C42 C43 C44 120.7(13) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 H43 119.7 . . ?
C52 C51 C50 118.1(13) . . ?
C52 C51 H51 120.9 . . ?
C50 C51 H51 120.9 . . ?
C22 C23 C18 118.5(15) . . ?
C22 C23 H23 120.7 . . ?
C18 C23 H23 120.7 . . ?
C43 C44 C45 120.0(15) . . ?
C43 C44 H44 120 . . ?
C45 C44 H44 120 . . ?
C20 C21 C22 119.1(14) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
C21 C22 C23 121.2(14) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C26 C27 C28 120.0(14) . . ?
C26 C27 H27 120 . . ?
C28 C27 H27 120 . . ?
C54 O17 H17A 109.5 . . ?
H13A O13 H13B 122(10) . . ?
H12A O12 H12B 91(10) . . ?
O17 C54 H54A 109.5 . . ?
O17 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
O17 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O18 C55 H55A 109.5 . . ?
O18 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
O18 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C55 O18 H18 100(10) . . ?
H10A O10 H10B 112(10) . . ?
H14A O14 H14B 97(10) . . ?


# END of CIF
####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1938579'
loop_
_audit_author_name
_audit_author_address
'Robert Jankowski'
;Faculty of Chemistry, Jagiellonian University 
Poland
;
_audit_update_record             
;
2019-07-04 deposited with the CCDC.	2019-07-22 downloaded from the CCDC.
;

_audit_creation_date             2019-07-04T23:04:30-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C104.60 H86 N26 O34 P4 W2 Yb2'
_chemical_formula_sum            'C104.60 H86 N26 O34 P4 W2 Yb2'
_chemical_formula_weight         3088.85

#----------------------------------------------------------------------------#
#                   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                   11.1462(13)
_cell_length_b                   13.0441(17)
_cell_length_c                   42.861(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.511(3)
_cell_angle_gamma                90
_cell_volume                     6225.7(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10952
_cell_measurement_theta_min      2.581
_cell_measurement_theta_max      25.027
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3031

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

_exptl_absorpt_coefficient_mu    3.467
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.503
_exptl_absorpt_correction_T_max  0.874

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0979
_diffrn_reflns_av_unetI/netI     0.1368
_diffrn_reflns_number            24611
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.581
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_reflns_Friedel_coverage         0
_reflns_number_total             10952
_reflns_number_gt                6996
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   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)+(0.0001P)²+171.8254P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10952
_refine_ls_number_parameters     796
_refine_ls_number_restraints     237
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1622
_refine_ls_R_factor_gt           0.1077
_refine_ls_wR_factor_ref         0.1874
_refine_ls_wR_factor_gt          0.1742
_refine_ls_goodness_of_fit_ref   1.27
_refine_ls_restrained_S_all      1.259
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.703
_refine_diff_density_min         -3.973
_refine_diff_density_rms         0.23

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.849 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.385 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.25175(6) 0.77835(7) 0.49717(2) 0.0137(2) Uani 1 1 d . . . . .
W1 W 0.65311(6) 0.71945(7) 0.42170(2) 0.01265(19) Uani 1 1 d . . . . .
P2 P 0.2448(4) 0.8036(4) 0.72909(11) 0.0167(11) Uani 1 1 d . . . . .
P1 P 0.0017(4) 0.8199(4) 0.70034(12) 0.0189(11) Uani 1 1 d . . . . .
O1 O 0.3281(11) 0.9378(10) 0.4905(3) 0.021(3) Uani 1 1 d . . . . .
H1A H 0.33326 0.970255 0.508197 0.031 Uiso 1 1 d R U . . .
H1B H 0.278118 0.974792 0.479222 0.031 Uiso 1 1 d R U . . .
O4 O 0.0971(9) 0.9001(9) 0.5010(3) 0.013(3) Uani 1 1 d . . . . .
O5 O 0.0694(10) 0.6937(8) 0.4945(3) 0.013(3) Uani 1 1 d . U . . .
O2 O 0.4271(10) 0.7824(11) 0.5300(3) 0.026(3) Uani 1 1 d . . . . .
H2A H 0.470802 0.726128 0.528861 0.039 Uiso 1 1 d R U . . .
H2B H 0.407026 0.783436 0.549549 0.039 Uiso 1 1 d R U . . .
O3 O 0.1972(10) 0.7698(10) 0.5492(2) 0.019(3) Uani 1 1 d . . . . .
H3A H 0.251994 0.737441 0.561161 0.028 Uiso 1 1 d R U . . .
H3B H 0.132792 0.730208 0.550867 0.028 Uiso 1 1 d R U . . .
O8 O 0.1780(9) 0.7885(10) 0.4455(3) 0.018(3) Uani 0.3 1 d D U P A 1
C9 C 0.238(5) 0.825(5) 0.4200(10) 0.021(6) Uani 0.3 1 d D U P A 1
O7 O 0.1780(9) 0.7885(10) 0.4455(3) 0.018(3) Uani 0.7 1 d . . P A 2
O8A O 0.2637(12) 0.8939(11) 0.3969(3) 0.025(3) Uani 0.9 1 d . U P B 3
O6 O 0.2941(9) 0.6101(8) 0.4996(2) 0.002(2) Uani 1 1 d . U . . .
O9 O -0.2534(10) 0.9062(10) 0.5822(3) 0.023(3) Uani 1 1 d . . . . .
O15 O -0.1977(11) 0.6103(10) 0.5564(3) 0.024(3) Uani 1 1 d . . . . .
N11 N 0.3976(12) 0.5571(11) 0.5000(3) 0.011(3) Uani 1 1 d . U . . .
N1 N 0.4168(11) 0.7571(10) 0.4634(3) 0.011(3) Uani 1 1 d . U . . .
N10 N 0.0399(11) 0.5973(11) 0.4970(3) 0.008(3) Uani 1 1 d . U . . .
N9 N 0.0104(11) 0.9003(11) 0.5212(3) 0.010(3) Uani 1 1 d . U . . .
N12 N -0.1684(12) 0.9038(11) 0.5621(3) 0.013(3) Uani 1 1 d . U . . .
N7 N 0.7302(13) 0.6484(11) 0.4936(3) 0.019(4) Uani 1 1 d . . . . .
N4 N 0.9441(13) 0.7630(12) 0.4252(3) 0.019(4) Uani 1 1 d . . . . .
C1 C 0.4998(13) 0.7434(12) 0.4485(4) 0.007(3) Uani 1 1 d . U . . .
N13 N 0.1065(12) 0.7781(13) 0.7222(3) 0.018(3) Uani 1 1 d . . . . .
N8 N 0.7399(14) 0.4779(12) 0.4175(3) 0.020(4) Uani 1 1 d . . . . .
N6 N 0.7095(12) 0.9378(11) 0.4598(3) 0.015(3) Uani 1 1 d . U . . .
C12 C -0.0264(14) 0.5535(13) 0.4733(4) 0.010(4) Uani 1 1 d . U . . .
H12 H -0.043253 0.590378 0.454462 0.011 Uiso 1 1 calc R U . . .
C10 C 0.4577(13) 0.5367(13) 0.5273(4) 0.008(3) Uani 1 1 d . U . . .
N5 N 0.5189(14) 0.9127(13) 0.3841(4) 0.025(4) Uani 1 1 d . U . . .
C11 C 0.5605(16) 0.4791(14) 0.5271(4) 0.018(4) Uani 1 1 d . U . . .
H11 H 0.60315 0.46432 0.546216 0.021 Uiso 1 1 calc R U . . .
C6 C 0.6912(13) 0.8613(12) 0.4460(4) 0.006(3) Uani 1 1 d . U . . .
C17 C 0.0248(16) 0.9526(14) 0.5471(4) 0.018(4) Uani 1 1 d . U . . .
H17 H 0.097434 0.988931 0.551523 0.022 Uiso 1 1 calc R U . . .
C7 C 0.7039(13) 0.6727(12) 0.4689(4) 0.007(3) Uani 1 1 d . U . . .
N3 N 0.7347(14) 0.6874(12) 0.3487(3) 0.022(4) Uani 1 1 d . . . . .
C4 C 0.8419(14) 0.7470(12) 0.4227(4) 0.013(4) Uani 1 1 d . U . . .
C13 C 0.0691(13) 0.5444(12) 0.5234(4) 0.007(3) Uani 1 1 d . U . . .
H13 H 0.118637 0.574717 0.539458 0.009 Uiso 1 1 calc R U . . .
C5 C 0.5685(15) 0.8406(14) 0.3958(4) 0.017(4) Uani 1 1 d . U . . .
C15 C -0.1833(15) 0.8526(13) 0.5356(4) 0.014(4) Uani 1 1 d . U . . .
H15 H -0.256495 0.81724 0.531052 0.017 Uiso 1 1 calc R U . . .
C14 C -0.0932(14) 0.8501(14) 0.5144(4) 0.015(4) Uani 1 1 d . U . . .
H14 H -0.104162 0.813401 0.495354 0.018 Uiso 1 1 calc R U . . .
C8 C 0.7108(15) 0.5599(14) 0.4202(4) 0.014(4) Uani 1 1 d . U . . .
N2 N 0.4220(14) 0.5860(13) 0.3914(4) 0.025(4) Uani 1 1 d . . . . .
C3 C 0.7034(15) 0.7003(13) 0.3741(4) 0.016(4) Uani 1 1 d . U . . .
C2 C 0.5043(15) 0.6329(14) 0.4007(4) 0.015(4) Uani 1 1 d . U . . .
C16 C -0.0668(14) 0.9549(14) 0.5681(4) 0.014(4) Uani 1 1 d . U . . .
H16 H -0.056618 0.993252 0.586855 0.017 Uiso 1 1 calc R U . . .
C30 C 0.0488(15) 0.9067(14) 0.6705(4) 0.016(4) Uani 1 1 d . . . . .
C36 C 0.3371(14) 0.7220(17) 0.7074(4) 0.020(4) Uani 1 1 d . . . . .
C47 C 0.3794(19) 0.8265(14) 0.7844(4) 0.026(5) Uani 1 1 d . . . . .
H47 H 0.430207 0.868625 0.772654 0.031 Uiso 1 1 calc R U . . .
C42 C 0.2789(16) 0.7824(17) 0.7699(4) 0.025(4) Uani 1 1 d . . . . .
C41 C 0.2904(16) 0.6579(14) 0.6846(5) 0.022(4) Uani 1 1 d . . . . .
H41 H 0.206407 0.659823 0.679763 0.026 Uiso 1 1 calc R U . . .
C33 C 0.1544(16) 1.0359(17) 0.6289(5) 0.028(5) Uani 1 1 d . . . . .
H33 H 0.191451 1.080532 0.61474 0.034 Uiso 1 1 calc R U . . .
C24 C -0.1085(18) 0.8791(16) 0.7234(5) 0.029(5) Uani 1 1 d . U . . .
C39 C 0.4827(17) 0.5900(18) 0.6743(5) 0.034(6) Uani 1 1 d . . . . .
H39 H 0.531692 0.546429 0.662472 0.041 Uiso 1 1 calc R U . . .
C49 C 0.2374(14) 1.0089(15) 0.7399(4) 0.020(4) Uani 1 1 d . . . . .
H49 H 0.190227 0.988821 0.756821 0.024 Uiso 1 1 calc R U . . .
C46 C 0.4071(19) 0.8104(15) 0.8157(5) 0.032(5) Uani 1 1 d . . . . .
H46 H 0.477838 0.839408 0.825162 0.039 Uiso 1 1 calc R U . . .
C31 C 0.1084(14) 0.8670(14) 0.6454(4) 0.016(4) Uani 1 1 d . . . . .
H31 H 0.111397 0.794816 0.642548 0.019 Uiso 1 1 calc R U . . .
C48 C 0.2829(16) 0.9352(14) 0.7214(4) 0.018(4) Uani 1 1 d . U . . .
C37 C 0.4629(17) 0.7148(19) 0.7132(5) 0.037(5) Uani 1 1 d . . . . .
H37 H 0.499559 0.756022 0.729179 0.044 Uiso 1 1 calc R U . . .
C53 C 0.3533(14) 0.9630(15) 0.6968(4) 0.018(4) Uani 1 1 d . . . . .
H53 H 0.38612 0.912098 0.683822 0.021 Uiso 1 1 calc R U . . .
C35 C 0.0415(16) 1.0114(15) 0.6743(5) 0.028(5) Uani 1 1 d . . . . .
H35 H 0.000769 1.03826 0.691516 0.034 Uiso 1 1 calc R U . . .
C19 C -0.0661(16) 0.6164(14) 0.6945(4) 0.019(4) Uani 1 1 d . U . . .
H19 H -0.018608 0.605969 0.713192 0.022 Uiso 1 1 calc R U . . .
C32 C 0.1629(16) 0.9302(16) 0.6248(5) 0.026(5) Uani 1 1 d . . . . .
H32 H 0.205553 0.902642 0.607969 0.031 Uiso 1 1 calc R U . . .
C40 C 0.3605(16) 0.5904(15) 0.6684(4) 0.019(4) Uani 1 1 d . U . . .
H40 H 0.324635 0.544915 0.653452 0.023 Uiso 1 1 calc R U . . .
C18 C -0.0724(14) 0.7132(16) 0.6813(4) 0.022(4) Uani 1 1 d . . . . .
C50 C 0.2574(17) 1.1135(16) 0.7350(4) 0.025(5) Uani 1 1 d . . . . .
H50 H 0.223682 1.163582 0.748109 0.03 Uiso 1 1 calc R U . . .
C38 C 0.5340(17) 0.6504(19) 0.6965(5) 0.036(6) Uani 1 1 d . . . . .
H38 H 0.618383 0.648661 0.70067 0.043 Uiso 1 1 calc R U . . .
C29 C -0.0982(18) 0.8762(16) 0.7554(5) 0.028(5) Uani 1 1 d . U . . .
H29 H -0.028559 0.846626 0.765362 0.033 Uiso 1 1 calc R U . . .
C52 C 0.3751(17) 1.0662(15) 0.6916(5) 0.025(5) Uani 1 1 d . . . . .
H52 H 0.42297 1.085582 0.674739 0.03 Uiso 1 1 calc R U . . .
C25 C -0.2112(19) 0.9249(17) 0.7093(5) 0.037(6) Uani 1 1 d . U . . .
H25 H -0.21992 0.928985 0.687205 0.044 Uiso 1 1 calc R U . . .
C34 C 0.0922(16) 1.0777(16) 0.6537(4) 0.023(5) Uani 1 1 d . U . . .
H34 H 0.085152 1.149834 0.656109 0.028 Uiso 1 1 calc R U . . .
C26 C -0.301(2) 0.9648(18) 0.7278(5) 0.040(6) Uani 1 1 d . U . . .
H26 H -0.369643 0.995809 0.717912 0.048 Uiso 1 1 calc R U . . .
C28 C -0.1879(18) 0.9157(16) 0.7737(5) 0.030(5) Uani 1 1 d . U . . .
H28 H -0.179913 0.913011 0.795874 0.036 Uiso 1 1 calc R U . . .
C20 C -0.1280(18) 0.5345(16) 0.6810(4) 0.027(5) Uani 1 1 d . . . . .
H20 H -0.120439 0.46774 0.689735 0.033 Uiso 1 1 calc R U . . .
C45 C 0.332(2) 0.7524(16) 0.8331(5) 0.035(6) Uani 1 1 d . . . . .
H45 H 0.349915 0.742587 0.854749 0.042 Uiso 1 1 calc R U . . .
C43 C 0.2051(19) 0.7259(19) 0.7875(5) 0.038(5) Uani 1 1 d . . . . .
H43 H 0.134183 0.698063 0.777751 0.046 Uiso 1 1 calc R U . . .
C51 C 0.3277(16) 1.1424(16) 0.7105(5) 0.026(5) Uani 1 1 d . . . . .
H51 H 0.343504 1.212755 0.706716 0.031 Uiso 1 1 calc R U . . .
C23 C -0.1475(16) 0.7293(18) 0.6544(5) 0.031(5) Uani 1 1 d . . . . .
H23 H -0.154843 0.795463 0.64525 0.038 Uiso 1 1 calc R U . . .
C44 C 0.229(2) 0.707(2) 0.8188(5) 0.057(8) Uani 1 1 d . . . . .
H44 H 0.176993 0.665341 0.830418 0.068 Uiso 1 1 calc R U . . .
C21 C -0.1997(18) 0.5509(19) 0.6549(5) 0.034(6) Uani 1 1 d . . . . .
H21 H -0.243031 0.494873 0.645859 0.041 Uiso 1 1 calc R U . . .
C22 C -0.2114(17) 0.6454(18) 0.6414(5) 0.033(6) Uani 1 1 d . . . . .
H22 H -0.262518 0.654501 0.623299 0.04 Uiso 1 1 calc R U . . .
C27 C -0.292(2) 0.9602(18) 0.7586(5) 0.037(6) Uani 1 1 d . U . . .
H27 H -0.354271 0.986522 0.770681 0.045 Uiso 1 1 calc R U . . .
O17 O 0.9899(13) 0.6032(11) 0.3643(4) 0.044(4) Uani 1 1 d . . . . .
O13 O -0.0006(9) 0.7175(11) 0.5778(3) 0.020(3) Uani 1 1 d . . . . .
O12 O 0.6220(14) 0.2655(13) 0.4081(3) 0.048(4) Uani 1 1 d . . . . .
O10 O 0.4652(10) 1.0375(10) 0.4498(3) 0.019(3) Uani 1 1 d . . . . .
O14 O 0.0908(11) 0.6014(11) 0.6258(3) 0.023(3) Uani 1 1 d . . . . .
O11 O -0.1903(11) 0.4146(10) 0.5827(3) 0.029(3) Uani 1 1 d . . . . .
O18 O 0.587(8) 0.693(7) 0.574(2) 0.06(3) Uani 0.2 1 d . U P . .
O18A O 0.513(2) 0.1247(17) 0.3697(5) 0.072(6) Uani 0.9 1 d . U P . .



#----------------------------------------------------------------------------#
#                   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 O6 2.246(11) . ?
Yb1 O1 2.269(13) . ?
Yb1 O5 2.312(11) . ?
Yb1 O7 2.331(11) . ?
Yb1 O8 2.331(11) . ?
Yb1 O3 2.339(10) . ?
Yb1 O4 2.354(11) . ?
Yb1 O2 2.359(12) . ?
Yb1 N1 2.406(12) . ?
Yb1 H1A 2.6977 . ?
Yb1 H1B 2.6951 . ?
W1 C1 2.123(14) . ?
W1 C5 2.129(19) . ?
W1 C4 2.134(16) . ?
W1 C3 2.154(17) . ?
W1 C6 2.157(16) . ?
W1 C7 2.164(17) . ?
W1 C2 2.169(19) . ?
W1 C8 2.180(19) . ?
P2 N13 1.591(14) . ?
P2 C36 1.772(18) . ?
P2 C42 1.797(18) . ?
P2 C48 1.802(19) . ?
P1 N13 1.565(14) . ?
P1 C24 1.79(2) . ?
P1 C18 1.80(2) . ?
P1 C30 1.804(18) . ?
O1 H1A 0.868 . ?
O1 H1B 0.8687 . ?
O4 N9 1.324(16) . ?
O5 N10 1.305(17) . ?
O2 H2A 0.884 . ?
O2 H2B 0.8756 . ?
O3 H3A 0.8868 . ?
O3 H3B 0.8902 . ?
O8 C9 1.39(2) . ?
O6 N11 1.345(16) . ?
O9 N12 1.308(17) . ?
N11 C10 1.35(2) . ?
N11 C11 1.35(2) 3_666 ?
N1 C1 1.161(17) . ?
N10 C13 1.35(2) . ?
N10 C12 1.36(2) . ?
N9 C17 1.31(2) . ?
N9 C14 1.35(2) . ?
N12 C15 1.32(2) . ?
N12 C16 1.33(2) . ?
N7 C7 1.13(2) . ?
N4 C4 1.16(2) . ?
N8 C8 1.13(2) . ?
N6 C6 1.17(2) . ?
C12 C13 1.37(2) 3_566 ?
C12 H12 0.95 . ?
C10 C11 1.37(2) . ?
N5 C5 1.19(2) . ?
C11 H11 0.95 . ?
C17 C16 1.39(2) . ?
C17 H17 0.95 . ?
N3 C3 1.17(2) . ?
C13 H13 0.95 . ?
C15 C14 1.38(2) . ?
C15 H15 0.95 . ?
C14 H14 0.95 . ?
N2 C2 1.16(2) . ?
C16 H16 0.95 . ?
C30 C35 1.38(3) . ?
C30 C31 1.39(2) . ?
C36 C41 1.37(3) . ?
C36 C37 1.42(2) . ?
C47 C46 1.38(3) . ?
C47 C42 1.38(3) . ?
C47 H47 0.95 . ?
C42 C43 1.36(3) . ?
C41 C40 1.38(2) . ?
C41 H41 0.95 . ?
C33 C32 1.39(3) . ?
C33 C34 1.40(3) . ?
C33 H33 0.95 . ?
C24 C29 1.38(3) . ?
C24 C25 1.40(3) . ?
C39 C38 1.34(3) . ?
C39 C40 1.37(3) . ?
C39 H39 0.95 . ?
C49 C48 1.36(2) . ?
C49 C50 1.40(3) . ?
C49 H49 0.95 . ?
C46 C45 1.37(3) . ?
C46 H46 0.95 . ?
C31 C32 1.37(2) . ?
C31 H31 0.95 . ?
C48 C53 1.39(2) . ?
C37 C38 1.38(3) . ?
C37 H37 0.95 . ?
C53 C52 1.39(3) . ?
C53 H53 0.95 . ?
C35 C34 1.38(3) . ?
C35 H35 0.95 . ?
C19 C18 1.38(3) . ?
C19 C20 1.39(3) . ?
C19 H19 0.95 . ?
C32 H32 0.95 . ?
C40 H40 0.95 . ?
C18 C23 1.41(3) . ?
C50 C51 1.39(2) . ?
C50 H50 0.95 . ?
C38 H38 0.95 . ?
C29 C28 1.40(3) . ?
C29 H29 0.95 . ?
C52 C51 1.40(3) . ?
C52 H52 0.95 . ?
C25 C26 1.40(3) . ?
C25 H25 0.95 . ?
C34 H34 0.95 . ?
C26 C27 1.32(3) . ?
C26 H26 0.95 . ?
C28 C27 1.42(3) . ?
C28 H28 0.95 . ?
C20 C21 1.36(3) . ?
C20 H20 0.95 . ?
C45 C44 1.41(3) . ?
C45 H45 0.95 . ?
C43 C44 1.38(3) . ?
C43 H43 0.95 . ?
C51 H51 0.95 . ?
C23 C22 1.41(3) . ?
C23 H23 0.95 . ?
C44 H44 0.95 . ?
C21 C22 1.37(3) . ?
C21 H21 0.95 . ?
C22 H22 0.95 . ?
C27 H27 0.95 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Yb1 O1 145.3(4) . . ?
O6 Yb1 O5 73.6(4) . . ?
O1 Yb1 O5 139.9(4) . . ?
O6 Yb1 O7 99.4(4) . . ?
O1 Yb1 O7 87.0(5) . . ?
O5 Yb1 O7 73.0(4) . . ?
O6 Yb1 O8 99.4(4) . . ?
O1 Yb1 O8 87.0(5) . . ?
O5 Yb1 O8 73.0(4) . . ?
O6 Yb1 O3 88.4(4) . . ?
O1 Yb1 O3 106.1(4) . . ?
O5 Yb1 O3 76.1(4) . . ?
O7 Yb1 O3 144.3(4) . . ?
O8 Yb1 O3 144.3(4) . . ?
O6 Yb1 O4 144.0(4) . . ?
O1 Yb1 O4 70.8(4) . . ?
O5 Yb1 O4 71.4(4) . . ?
O7 Yb1 O4 78.4(4) . . ?
O8 Yb1 O4 78.4(4) . . ?
O3 Yb1 O4 75.2(4) . . ?
O6 Yb1 O2 80.1(4) . . ?
O1 Yb1 O2 75.5(5) . . ?
O5 Yb1 O2 138.1(4) . . ?
O7 Yb1 O2 144.5(4) . . ?
O8 Yb1 O2 144.5(4) . . ?
O3 Yb1 O2 71.0(4) . . ?
O4 Yb1 O2 122.2(4) . . ?
O6 Yb1 N1 75.5(4) . . ?
O1 Yb1 N1 74.3(4) . . ?
O5 Yb1 N1 127.5(4) . . ?
O7 Yb1 N1 71.5(4) . . ?
O8 Yb1 N1 71.5(4) . . ?
O3 Yb1 N1 143.6(4) . . ?
O4 Yb1 N1 134.5(4) . . ?
O2 Yb1 N1 74.1(4) . . ?
O6 Yb1 H1A 146.1 . . ?
O1 Yb1 H1A 17.6 . . ?
O5 Yb1 H1A 137.8 . . ?
O7 Yb1 H1A 102.4 . . ?
O8 Yb1 H1A 102.4 . . ?
O3 Yb1 H1A 88.7 . . ?
O4 Yb1 H1A 66.7 . . ?
O2 Yb1 H1A 67.1 . . ?
N1 Yb1 H1A 87.2 . . ?
O6 Yb1 H1B 156.5 . . ?
O1 Yb1 H1B 17.6 . . ?
O5 Yb1 H1B 123.2 . . ?
O7 Yb1 H1B 73.3 . . ?
O8 Yb1 H1B 73.3 . . ?
O3 Yb1 H1B 110.7 . . ?
O4 Yb1 H1B 57.9 . . ?
O2 Yb1 H1B 92.9 . . ?
N1 Yb1 H1B 80.9 . . ?
H1A Yb1 H1B 29.3 . . ?
C1 W1 C5 79.9(6) . . ?
C1 W1 C4 141.3(6) . . ?
C5 W1 C4 107.4(6) . . ?
C1 W1 C3 141.1(6) . . ?
C5 W1 C3 73.7(7) . . ?
C4 W1 C3 75.0(6) . . ?
C1 W1 C6 76.0(6) . . ?
C5 W1 C6 71.9(7) . . ?
C4 W1 C6 70.9(6) . . ?
C3 W1 C6 120.2(6) . . ?
C1 W1 C7 73.7(6) . . ?
C5 W1 C7 142.1(6) . . ?
C4 W1 C7 79.1(6) . . ?
C3 W1 C7 141.6(6) . . ?
C6 W1 C7 75.7(6) . . ?
C1 W1 C2 71.5(6) . . ?
C5 W1 C2 81.8(7) . . ?
C4 W1 C2 146.3(6) . . ?
C3 W1 C2 76.9(6) . . ?
C6 W1 C2 141.1(6) . . ?
C7 W1 C2 113.9(6) . . ?
C1 W1 C8 113.7(6) . . ?
C5 W1 C8 144.8(7) . . ?
C4 W1 C8 82.5(6) . . ?
C3 W1 C8 76.8(6) . . ?
C6 W1 C8 141.4(6) . . ?
C7 W1 C8 72.2(6) . . ?
C2 W1 C8 73.2(7) . . ?
N13 P2 C36 110.9(9) . . ?
N13 P2 C42 108.0(8) . . ?
C36 P2 C42 108.5(9) . . ?
N13 P2 C48 113.6(9) . . ?
C36 P2 C48 109.3(9) . . ?
C42 P2 C48 106.4(10) . . ?
N13 P1 C24 109.5(9) . . ?
N13 P1 C18 108.6(9) . . ?
C24 P1 C18 105.8(9) . . ?
N13 P1 C30 114.3(8) . . ?
C24 P1 C30 110.4(9) . . ?
C18 P1 C30 107.9(8) . . ?
Yb1 O1 H1A 110.4 . . ?
Yb1 O1 H1B 110.2 . . ?
H1A O1 H1B 103.4 . . ?
N9 O4 Yb1 127.2(9) . . ?
N10 O5 Yb1 132.9(9) . . ?
Yb1 O2 H2A 113.1 . . ?
Yb1 O2 H2B 109.4 . . ?
H2A O2 H2B 103.4 . . ?
Yb1 O3 H3A 111.9 . . ?
Yb1 O3 H3B 110.4 . . ?
H3A O3 H3B 102.4 . . ?
C9 O8 Yb1 127(3) . . ?
N11 O6 Yb1 132.9(9) . . ?
O6 N11 C10 120.4(12) . . ?
O6 N11 C11 119.7(14) . 3_666 ?
C10 N11 C11 119.8(14) . 3_666 ?
C1 N1 Yb1 176.0(12) . . ?
O5 N10 C13 120.5(13) . . ?
O5 N10 C12 118.4(13) . . ?
C13 N10 C12 121.0(14) . . ?
C17 N9 O4 119.3(14) . . ?
C17 N9 C14 120.5(15) . . ?
O4 N9 C14 120.1(14) . . ?
O9 N12 C15 120.7(14) . . ?
O9 N12 C16 119.8(15) . . ?
C15 N12 C16 119.5(15) . . ?
N1 C1 W1 179.2(14) . . ?
P1 N13 P2 136.8(11) . . ?
N10 C12 C13 119.6(16) . 3_566 ?
N10 C12 H12 120.2 . . ?
C13 C12 H12 120.2 3_566 . ?
N11 C10 C11 119.1(15) . . ?
N11 C11 C10 121.1(17) 3_666 . ?
N11 C11 H11 119.4 3_666 . ?
C10 C11 H11 119.4 . . ?
N6 C6 W1 178.1(13) . . ?
N9 C17 C16 119.7(17) . . ?
N9 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
N7 C7 W1 179.9(17) . . ?
N4 C4 W1 175.8(15) . . ?
N10 C13 C12 119.4(15) . 3_566 ?
N10 C13 H13 120.3 . . ?
C12 C13 H13 120.3 3_566 . ?
N5 C5 W1 173.3(16) . . ?
N12 C15 C14 120.5(16) . . ?
N12 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
N9 C14 C15 119.2(16) . . ?
N9 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
N8 C8 W1 175.9(16) . . ?
N3 C3 W1 177.2(15) . . ?
N2 C2 W1 175.6(15) . . ?
N12 C16 C17 120.5(17) . . ?
N12 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C35 C30 C31 119.6(17) . . ?
C35 C30 P1 121.2(14) . . ?
C31 C30 P1 118.6(14) . . ?
C41 C36 C37 115.2(17) . . ?
C41 C36 P2 122.0(13) . . ?
C37 C36 P2 122.7(16) . . ?
C46 C47 C42 121.1(18) . . ?
C46 C47 H47 119.5 . . ?
C42 C47 H47 119.5 . . ?
C43 C42 C47 118.5(18) . . ?
C43 C42 P2 121.0(15) . . ?
C47 C42 P2 120.5(14) . . ?
C36 C41 C40 122.7(17) . . ?
C36 C41 H41 118.7 . . ?
C40 C41 H41 118.7 . . ?
C32 C33 C34 121.4(18) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 H33 119.3 . . ?
C29 C24 C25 118.2(19) . . ?
C29 C24 P1 120.7(16) . . ?
C25 C24 P1 121.0(16) . . ?
C38 C39 C40 121.0(19) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 H39 119.5 . . ?
C48 C49 C50 122.4(17) . . ?
C48 C49 H49 118.8 . . ?
C50 C49 H49 118.8 . . ?
C45 C46 C47 120(2) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 H46 120.1 . . ?
C32 C31 C30 121.1(18) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C49 C48 C53 119.7(18) . . ?
C49 C48 P2 118.1(14) . . ?
C53 C48 P2 122.1(14) . . ?
C38 C37 C36 123(2) . . ?
C38 C37 H37 118.7 . . ?
C36 C37 H37 118.7 . . ?
C52 C53 C48 119.0(18) . . ?
C52 C53 H53 120.5 . . ?
C48 C53 H53 120.5 . . ?
C34 C35 C30 121.3(19) . . ?
C34 C35 H35 119.4 . . ?
C30 C35 H35 119.4 . . ?
C18 C19 C20 121.1(19) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C31 C32 C33 118.5(18) . . ?
C31 C32 H32 120.8 . . ?
C33 C32 H32 120.8 . . ?
C39 C40 C41 119.2(19) . . ?
C39 C40 H40 120.4 . . ?
C41 C40 H40 120.4 . . ?
C19 C18 C23 119(2) . . ?
C19 C18 P1 120.4(15) . . ?
C23 C18 P1 120.0(17) . . ?
C51 C50 C49 118.5(19) . . ?
C51 C50 H50 120.7 . . ?
C49 C50 H50 120.7 . . ?
C39 C38 C37 119.3(18) . . ?
C39 C38 H38 120.4 . . ?
C37 C38 H38 120.4 . . ?
C24 C29 C28 121(2) . . ?
C24 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
C53 C52 C51 121.4(17) . . ?
C53 C52 H52 119.3 . . ?
C51 C52 H52 119.3 . . ?
C26 C25 C24 120(2) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C35 C34 C33 118.1(19) . . ?
C35 C34 H34 120.9 . . ?
C33 C34 H34 120.9 . . ?
C27 C26 C25 121(2) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C29 C28 C27 119(2) . . ?
C29 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
C21 C20 C19 119(2) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C46 C45 C44 120(2) . . ?
C46 C45 H45 120 . . ?
C44 C45 H45 120 . . ?
C42 C43 C44 123(2) . . ?
C42 C43 H43 118.6 . . ?
C44 C43 H43 118.6 . . ?
C50 C51 C52 119.0(18) . . ?
C50 C51 H51 120.5 . . ?
C52 C51 H51 120.5 . . ?
C22 C23 C18 119(2) . . ?
C22 C23 H23 120.7 . . ?
C18 C23 H23 120.7 . . ?
C43 C44 C45 118(2) . . ?
C43 C44 H44 121.1 . . ?
C45 C44 H44 121.1 . . ?
C20 C21 C22 122(2) . . ?
C20 C21 H21 118.9 . . ?
C22 C21 H21 118.9 . . ?
C21 C22 C23 120(2) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C26 C27 C28 120(2) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?


# END of CIF
####################################################################### 
# 
# 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_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1938580'
loop_
_audit_author_name
_audit_author_address
'Robert Jankowski'
;Faculty of Chemistry, Jagiellonian University 
Poland
;
_audit_update_record             
;
2019-07-04 deposited with the CCDC.	2019-07-22 downloaded from the CCDC.
;

_audit_creation_date             2019-07-02T00:58:58-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C104.60 H86 Mo2 N26 O34 P4 Yb2'
_chemical_formula_sum            'C104.60 H86 Mo2 N26 O34 P4 Yb2'
_chemical_formula_weight         2913.03

#----------------------------------------------------------------------------#
#                   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                   11.1351(11)
_cell_length_b                   13.0368(13)
_cell_length_c                   42.691(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.430(2)
_cell_angle_gamma                90
_cell_volume                     6186.2(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    59437
_cell_measurement_theta_min      2.568
_cell_measurement_theta_max      26.731
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2903

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

_exptl_absorpt_coefficient_mu    1.833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.628
_exptl_absorpt_correction_T_max  0.838

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0736
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_number            59437
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_theta_min         2.568
_diffrn_reflns_theta_max         26.731
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             13130
_reflns_number_gt                11371
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   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)+260.8241P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         13130
_refine_ls_number_parameters     796
_refine_ls_number_restraints     188
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1329
_refine_ls_R_factor_gt           0.121
_refine_ls_wR_factor_ref         0.2614
_refine_ls_wR_factor_gt          0.2571
_refine_ls_goodness_of_fit_ref   1.461
_refine_ls_restrained_S_all      1.454
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         4.442
_refine_diff_density_min         -5.231
_refine_diff_density_rms         0.244

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.385 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.25206(6) 0.77993(4) 0.49647(2) 0.01379(16) Uani 1 1 d . . . . .
Mo1 Mo 0.64813(10) 0.71694(9) 0.42096(3) 0.0140(3) Uani 1 1 d . . . . .
P2 P 0.2392(3) 0.8154(3) 0.72863(9) 0.0157(7) Uani 1 1 d . . . . .
P1 P -0.0026(3) 0.8283(3) 0.69708(9) 0.0155(7) Uani 1 1 d . . . . .
O1 O 0.3272(9) 0.9418(8) 0.4894(2) 0.021(2) Uani 1 1 d . . . . .
H1A H 0.303526 0.982323 0.503739 0.031 Uiso 1 1 d R U . . .
H1B H 0.296836 0.968438 0.472356 0.031 Uiso 1 1 d R U . . .
O4 O 0.0977(8) 0.9012(7) 0.5014(2) 0.0129(19) Uani 1 1 d . . . . .
O5 O 0.0717(9) 0.6936(7) 0.4939(2) 0.014(2) Uani 1 1 d . U . . .
O2 O 0.4316(10) 0.7865(9) 0.5285(3) 0.028(2) Uani 1 1 d . . . . .
H2A H 0.465722 0.725817 0.530893 0.042 Uiso 1 1 d R U . . .
H2B H 0.412456 0.802719 0.547428 0.042 Uiso 1 1 d R U . . .
O3 O 0.2051(10) 0.7699(8) 0.5488(2) 0.025(2) Uani 1 1 d . . . . .
H3A H 0.262684 0.742814 0.561085 0.037 Uiso 1 1 d R U . . .
H3B H 0.144974 0.725906 0.550793 0.037 Uiso 1 1 d R U . . .
O8 O 0.1742(9) 0.7906(8) 0.4448(2) 0.021(2) Uani 0.3 1 d D U P A 1
C9 C 0.236(5) 0.839(4) 0.4214(10) 0.028(5) Uani 0.3 1 d D U P A 1
O7 O 0.1742(9) 0.7906(8) 0.4448(2) 0.021(2) Uani 0.7 1 d . . P A 2
O8A O 0.2562(10) 0.8968(9) 0.3965(3) 0.019(2) Uani 0.9 1 d . U P B 3
O6 O 0.2965(8) 0.6107(7) 0.4993(2) 0.0074(17) Uani 1 1 d . U . . .
O9 O -0.2463(10) 0.8999(9) 0.5830(3) 0.026(2) Uani 1 1 d . . . . .
O15 O -0.1924(10) 0.6066(8) 0.5558(2) 0.025(2) Uani 1 1 d . . . . .
N11 N 0.3983(10) 0.5568(8) 0.4999(3) 0.010(2) Uani 1 1 d . U . . .
N1 N 0.4121(10) 0.7577(8) 0.4625(3) 0.013(2) Uani 1 1 d . U . . .
N10 N 0.0410(10) 0.5967(8) 0.4971(3) 0.012(2) Uani 1 1 d . U . . .
N9 N 0.0119(10) 0.9002(8) 0.5211(3) 0.012(2) Uani 1 1 d . U . . .
N12 N -0.1643(10) 0.9015(9) 0.5627(3) 0.016(2) Uani 1 1 d . U . . .
N7 N 0.7302(11) 0.6474(9) 0.4933(3) 0.019(3) Uani 1 1 d . . . . .
N4 N 0.9397(11) 0.7620(9) 0.4244(3) 0.019(3) Uani 1 1 d . . . . .
C1 C 0.4955(11) 0.7440(9) 0.4478(3) 0.009(2) Uani 1 1 d . U . . .
N13 N 0.1009(11) 0.7892(10) 0.7212(3) 0.020(3) Uani 1 1 d . . . . .
N8 N 0.7390(12) 0.4767(10) 0.4167(3) 0.022(3) Uani 1 1 d . . . . .
N6 N 0.7064(11) 0.9329(9) 0.4594(3) 0.021(3) Uani 1 1 d . . . . .
C12 C -0.0289(11) 0.5544(10) 0.4736(3) 0.010(2) Uani 1 1 d . U . . .
H12 H -0.049218 0.592423 0.455014 0.012 Uiso 1 1 calc R U . . .
C10 C 0.4603(11) 0.5382(9) 0.5269(3) 0.009(2) Uani 1 1 d . U . . .
N5 N 0.5096(12) 0.9054(12) 0.3815(3) 0.029(3) Uani 1 1 d . . . . .
C11 C 0.5611(12) 0.4810(10) 0.5277(3) 0.012(3) Uani 1 1 d . U . . .
H11 H 0.603921 0.466666 0.547082 0.014 Uiso 1 1 calc R U . . .
C6 C 0.6862(11) 0.8582(9) 0.4455(3) 0.009(2) Uani 1 1 d . U . . .
C17 C 0.0286(12) 0.9522(10) 0.5484(3) 0.015(3) Uani 1 1 d . U . . .
H17 H 0.101693 0.988129 0.553009 0.019 Uiso 1 1 calc R U . . .
C7 C 0.6995(11) 0.6700(9) 0.4680(3) 0.010(2) Uani 1 1 d . U . . .
N3 N 0.7245(14) 0.6804(10) 0.3479(3) 0.028(3) Uani 1 1 d . . . . .
C4 C 0.8375(12) 0.7463(10) 0.4218(3) 0.013(3) Uani 1 1 d . U . . .
C13 C 0.0703(12) 0.5449(10) 0.5233(3) 0.013(3) Uani 1 1 d . U . . .
H13 H 0.119271 0.57576 0.539667 0.015 Uiso 1 1 calc R U . . .
C5 C 0.5575(12) 0.8371(11) 0.3941(3) 0.016(3) Uani 1 1 d . . . . .
C15 C -0.1795(15) 0.8511(11) 0.5347(4) 0.022(3) Uani 1 1 d . . . . .
H15 H -0.252669 0.815822 0.52964 0.026 Uiso 1 1 calc R U . . .
C14 C -0.0913(12) 0.8507(11) 0.5140(3) 0.017(3) Uani 1 1 d . . . . .
H14 H -0.102915 0.815409 0.494603 0.02 Uiso 1 1 calc R U . . .
C8 C 0.7082(12) 0.5610(10) 0.4194(3) 0.014(3) Uani 1 1 d . U . . .
N2 N 0.4199(13) 0.5750(10) 0.3926(3) 0.027(3) Uani 1 1 d . . . . .
C3 C 0.6959(12) 0.6952(10) 0.3732(3) 0.012(3) Uani 1 1 d . U . . .
C2 C 0.4982(13) 0.6264(11) 0.4013(3) 0.017(3) Uani 1 1 d . . . . .
C16 C -0.0592(12) 0.9531(11) 0.5692(3) 0.015(3) Uani 1 1 d . U . . .
H16 H -0.047232 0.989833 0.588408 0.018 Uiso 1 1 calc R U . . .
C30 C 0.0489(12) 0.9094(11) 0.6670(3) 0.016(3) Uani 1 1 d . . . . .
C36 C 0.3365(14) 0.7333(11) 0.7074(4) 0.022(3) Uani 1 1 d . . . . .
C47 C 0.3782(14) 0.8339(12) 0.7846(3) 0.022(3) Uani 1 1 d . . . . .
H47 H 0.434453 0.870054 0.772858 0.026 Uiso 1 1 calc R U . . .
C42 C 0.2708(14) 0.7958(10) 0.7699(3) 0.019(3) Uani 1 1 d . . . . .
C41 C 0.2866(15) 0.6602(11) 0.6869(3) 0.021(3) Uani 1 1 d . . . . .
H41 H 0.201691 0.655098 0.683649 0.025 Uiso 1 1 calc R U . . .
C33 C 0.1669(15) 1.0314(13) 0.6253(4) 0.029(4) Uani 1 1 d . . . . .
H33 H 0.206668 1.073096 0.610938 0.035 Uiso 1 1 calc R U . . .
C24 C -0.1183(15) 0.8964(13) 0.7176(4) 0.027(3) Uani 1 1 d . U . . .
C39 C 0.4808(14) 0.6013(12) 0.6753(4) 0.024(3) Uani 1 1 d . . . . .
H39 H 0.529872 0.555275 0.664476 0.028 Uiso 1 1 calc R U . . .
C49 C 0.2309(15) 1.0204(12) 0.7408(4) 0.026(3) Uani 1 1 d . . . . .
H49 H 0.183157 0.999188 0.757344 0.031 Uiso 1 1 calc R U . . .
C46 C 0.4004(15) 0.8177(12) 0.8166(4) 0.027(4) Uani 1 1 d . . . . .
H46 H 0.471815 0.844191 0.826898 0.032 Uiso 1 1 calc R U . . .
C31 C 0.1169(12) 0.8642(11) 0.6440(3) 0.017(3) Uani 1 1 d . . . . .
H31 H 0.122086 0.791628 0.642516 0.02 Uiso 1 1 calc R U . . .
C48 C 0.2783(12) 0.9476(10) 0.7216(3) 0.013(3) Uani 1 1 d . U . . .
C37 C 0.4613(15) 0.7408(13) 0.7115(4) 0.032(4) Uani 1 1 d . . . . .
H37 H 0.496569 0.790919 0.725362 0.039 Uiso 1 1 calc R U . . .
C53 C 0.3488(14) 0.9775(13) 0.6974(4) 0.023(3) Uani 1 1 d . . . . .
H53 H 0.382592 0.92766 0.684278 0.028 Uiso 1 1 calc R U . . .
C35 C 0.0428(15) 1.0166(12) 0.6690(4) 0.029(4) Uani 1 1 d . . . . .
H35 H -0.001175 1.047815 0.684807 0.035 Uiso 1 1 calc R U . . .
C19 C -0.0636(12) 0.6229(11) 0.6935(3) 0.015(3) Uani 1 1 d . U . . .
H19 H -0.011813 0.614336 0.711849 0.018 Uiso 1 1 calc R U . . .
C32 C 0.1765(14) 0.9257(13) 0.6233(4) 0.023(3) Uani 1 1 d . . . . .
H32 H 0.223391 0.895465 0.607824 0.028 Uiso 1 1 calc R U . . .
C40 C 0.3597(15) 0.5952(12) 0.6713(4) 0.023(3) Uani 1 1 d . . . . .
H40 H 0.324498 0.545098 0.657421 0.028 Uiso 1 1 calc R U . . .
C18 C -0.0759(14) 0.7203(12) 0.6791(4) 0.023(3) Uani 1 1 d . . . . .
C50 C 0.2524(16) 1.1256(13) 0.7362(4) 0.028(4) Uani 1 1 d . . . . .
H50 H 0.219597 1.175657 0.749442 0.034 Uiso 1 1 calc R U . . .
C38 C 0.5340(14) 0.6753(15) 0.6954(5) 0.038(5) Uani 1 1 d . . . . .
H38 H 0.619144 0.680647 0.698056 0.045 Uiso 1 1 calc R U . . .
C29 C -0.1138(18) 0.8939(15) 0.7501(5) 0.041(5) Uani 1 1 d . U . . .
H29 H -0.0478 0.861658 0.761236 0.049 Uiso 1 1 calc R U . . .
C52 C 0.3695(14) 1.0830(14) 0.6926(4) 0.028(4) Uani 1 1 d . . . . .
H52 H 0.416301 1.10456 0.675898 0.034 Uiso 1 1 calc R U . . .
C25 C -0.2156(19) 0.9418(17) 0.7002(5) 0.048(5) Uani 1 1 d . U . . .
H25 H -0.221051 0.943029 0.677904 0.057 Uiso 1 1 calc R U . . .
C34 C 0.1011(14) 1.0775(11) 0.6477(4) 0.027(4) Uani 1 1 d . . . . .
H34 H 0.095498 1.150157 0.648694 0.032 Uiso 1 1 calc R U . . .
C26 C -0.306(2) 0.986(2) 0.7186(6) 0.062(6) Uani 1 1 d . U . . .
H26 H -0.372699 1.020625 0.708328 0.074 Uiso 1 1 calc R U . . .
C28 C -0.204(2) 0.9376(18) 0.7665(6) 0.052(6) Uani 1 1 d . U . . .
H28 H -0.200209 0.938204 0.788776 0.063 Uiso 1 1 calc R U . . .
C20 C -0.1276(15) 0.5401(12) 0.6808(4) 0.026(4) Uani 1 1 d . . . . .
H20 H -0.118655 0.474415 0.690273 0.031 Uiso 1 1 calc R U . . .
C45 C 0.3210(17) 0.7640(12) 0.8335(4) 0.031(4) Uani 1 1 d . . . . .
H45 H 0.339905 0.750307 0.855047 0.038 Uiso 1 1 calc R U . . .
C43 C 0.1909(17) 0.7416(13) 0.7873(4) 0.033(4) Uani 1 1 d . . . . .
H43 H 0.120532 0.712569 0.777162 0.039 Uiso 1 1 calc R U . . .
C51 C 0.3222(15) 1.1545(13) 0.7120(4) 0.027(4) Uani 1 1 d . . . . .
H51 H 0.337765 1.225208 0.708714 0.032 Uiso 1 1 calc R U . . .
C23 C -0.1536(14) 0.7313(13) 0.6521(4) 0.026(3) Uani 1 1 d . . . . .
H23 H -0.162679 0.796077 0.64201 0.031 Uiso 1 1 calc R U . . .
C44 C 0.2135(18) 0.7296(13) 0.8195(4) 0.037(4) Uani 1 1 d . . . . .
H44 H 0.155485 0.697896 0.831773 0.044 Uiso 1 1 calc R U . . .
C21 C -0.2026(15) 0.5519(14) 0.6548(4) 0.033(4) Uani 1 1 d . . . . .
H21 H -0.246101 0.494247 0.646598 0.039 Uiso 1 1 calc R U . . .
C22 C -0.2175(16) 0.6458(15) 0.6401(4) 0.036(4) Uani 1 1 d . . . . .
H22 H -0.270771 0.652453 0.622008 0.043 Uiso 1 1 calc R U . . .
C27 C -0.299(2) 0.980(2) 0.7495(6) 0.064(7) Uani 1 1 d . U . . .
H27 H -0.363773 1.006501 0.760484 0.076 Uiso 1 1 calc R U . . .
O17 O 0.9921(14) 0.6014(11) 0.3657(4) 0.061(5) Uani 1 1 d . . . . .
O13 O 0.0055(9) 0.7175(9) 0.5770(2) 0.026(2) Uani 1 1 d . . . . .
O12 O 0.6150(13) 0.2751(11) 0.4057(3) 0.049(4) Uani 1 1 d . . . . .
O10 O 0.4660(10) 1.0357(8) 0.4494(3) 0.024(2) Uani 1 1 d . . . . .
O14 O 0.0941(10) 0.6001(9) 0.6268(3) 0.027(2) Uani 1 1 d . . . . .
O11 O -0.1882(10) 0.4132(8) 0.5830(3) 0.027(2) Uani 1 1 d . . . . .
O18 O 0.603(2) 0.7146(18) 0.5714(5) 0.040(5) Uani 0.55 1 d . U P . .
O18A O 0.479(2) 0.1235(17) 0.3750(6) 0.041(6) Uani 0.55 1 d . U P . .



#----------------------------------------------------------------------------#
#                   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 O6 2.263(9) . ?
Yb1 O1 2.297(10) . ?
Yb1 O5 2.298(10) . ?
Yb1 O7 2.326(10) . ?
Yb1 O8 2.326(10) . ?
Yb1 O3 2.329(10) . ?
Yb1 O4 2.354(9) . ?
Yb1 O2 2.354(11) . ?
Yb1 N1 2.383(12) . ?
Yb1 H1A 2.7139 . ?
Yb1 H1B 2.722 . ?
Yb1 H2B 2.7469 . ?
Mo1 C1 2.135(13) . ?
Mo1 C4 2.142(14) . ?
Mo1 C8 2.143(14) . ?
Mo1 C7 2.143(13) . ?
Mo1 C6 2.147(13) . ?
Mo1 C5 2.156(14) . ?
Mo1 C3 2.158(13) . ?
Mo1 C2 2.172(15) . ?
P2 N13 1.591(12) . ?
P2 C42 1.795(15) . ?
P2 C36 1.806(15) . ?
P2 C48 1.808(14) . ?
P1 N13 1.583(13) . ?
P1 C18 1.779(17) . ?
P1 C30 1.783(15) . ?
P1 C24 1.829(17) . ?
O1 H1A 0.8635 . ?
O1 H1B 0.8561 . ?
O4 N9 1.312(14) . ?
O5 N10 1.319(14) . ?
O2 H2A 0.8816 . ?
O2 H2B 0.8748 . ?
O3 H3A 0.8776 . ?
O3 H3B 0.8894 . ?
O8 C9 1.40(2) . ?
O6 N11 1.333(14) . ?
O9 N12 1.296(16) . ?
N11 C10 1.330(16) . ?
N11 C11 1.378(17) 3_666 ?
N1 C1 1.164(17) . ?
N10 C13 1.328(17) . ?
N10 C12 1.352(16) . ?
N9 C14 1.336(18) . ?
N9 C17 1.349(18) . ?
N12 C15 1.364(18) . ?
N12 C16 1.365(17) . ?
N7 C7 1.150(17) . ?
N4 C4 1.154(18) . ?
N8 C8 1.159(19) . ?
N6 C6 1.156(18) . ?
C12 C13 1.383(18) 3_566 ?
C12 H12 0.95 . ?
C10 C11 1.346(18) . ?
N5 C5 1.155(19) . ?
C11 H11 0.95 . ?
C17 C16 1.361(19) . ?
C17 H17 0.95 . ?
N3 C3 1.160(19) . ?
C13 H13 0.95 . ?
C15 C14 1.36(2) . ?
C15 H15 0.95 . ?
C14 H14 0.95 . ?
N2 C2 1.144(19) . ?
C16 H16 0.95 . ?
C30 C35 1.40(2) . ?
C30 C31 1.41(2) . ?
C36 C41 1.39(2) . ?
C36 C37 1.39(2) . ?
C47 C46 1.39(2) . ?
C47 C42 1.41(2) . ?
C47 H47 0.95 . ?
C42 C43 1.39(2) . ?
C41 C40 1.38(2) . ?
C41 H41 0.95 . ?
C33 C34 1.38(3) . ?
C33 C32 1.39(2) . ?
C33 H33 0.95 . ?
C24 C29 1.39(3) . ?
C24 C25 1.41(3) . ?
C39 C40 1.35(2) . ?
C39 C38 1.40(2) . ?
C39 H39 0.95 . ?
C49 C48 1.38(2) . ?
C49 C50 1.41(2) . ?
C49 H49 0.95 . ?
C46 C45 1.37(2) . ?
C46 H46 0.95 . ?
C31 C32 1.39(2) . ?
C31 H31 0.95 . ?
C48 C53 1.39(2) . ?
C37 C38 1.39(2) . ?
C37 H37 0.95 . ?
C53 C52 1.41(2) . ?
C53 H53 0.95 . ?
C35 C34 1.40(2) . ?
C35 H35 0.95 . ?
C19 C20 1.39(2) . ?
C19 C18 1.41(2) . ?
C19 H19 0.95 . ?
C32 H32 0.95 . ?
C40 H40 0.95 . ?
C18 C23 1.41(2) . ?
C50 C51 1.38(2) . ?
C50 H50 0.95 . ?
C38 H38 0.95 . ?
C29 C28 1.38(3) . ?
C29 H29 0.95 . ?
C52 C51 1.37(2) . ?
C52 H52 0.95 . ?
C25 C26 1.44(3) . ?
C25 H25 0.95 . ?
C34 H34 0.95 . ?
C26 C27 1.32(3) . ?
C26 H26 0.95 . ?
C28 C27 1.36(3) . ?
C28 H28 0.95 . ?
C20 C21 1.35(3) . ?
C20 H20 0.95 . ?
C45 C44 1.38(2) . ?
C45 H45 0.95 . ?
C43 C44 1.39(2) . ?
C43 H43 0.95 . ?
C51 H51 0.95 . ?
C23 C22 1.40(2) . ?
C23 H23 0.95 . ?
C44 H44 0.95 . ?
C21 C22 1.38(3) . ?
C21 H21 0.95 . ?
C22 H22 0.95 . ?
C27 H27 0.95 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Yb1 O1 145.3(4) . . ?
O6 Yb1 O5 73.3(3) . . ?
O1 Yb1 O5 140.1(4) . . ?
O6 Yb1 O7 100.2(3) . . ?
O1 Yb1 O7 86.4(4) . . ?
O5 Yb1 O7 73.1(3) . . ?
O6 Yb1 O8 100.2(3) . . ?
O1 Yb1 O8 86.4(4) . . ?
O5 Yb1 O8 73.1(3) . . ?
O6 Yb1 O3 87.5(3) . . ?
O1 Yb1 O3 106.4(4) . . ?
O5 Yb1 O3 76.9(4) . . ?
O7 Yb1 O3 145.2(4) . . ?
O8 Yb1 O3 145.2(4) . . ?
O6 Yb1 O4 144.0(3) . . ?
O1 Yb1 O4 70.7(3) . . ?
O5 Yb1 O4 72.1(3) . . ?
O7 Yb1 O4 79.1(3) . . ?
O8 Yb1 O4 79.1(3) . . ?
O3 Yb1 O4 75.2(4) . . ?
O6 Yb1 O2 80.2(4) . . ?
O1 Yb1 O2 74.9(4) . . ?
O5 Yb1 O2 139.0(4) . . ?
O7 Yb1 O2 143.5(4) . . ?
O8 Yb1 O2 143.5(4) . . ?
O3 Yb1 O2 71.2(4) . . ?
O4 Yb1 O2 121.5(4) . . ?
O6 Yb1 N1 75.2(3) . . ?
O1 Yb1 N1 74.9(4) . . ?
O5 Yb1 N1 126.4(4) . . ?
O7 Yb1 N1 71.3(4) . . ?
O8 Yb1 N1 71.3(4) . . ?
O3 Yb1 N1 142.9(4) . . ?
O4 Yb1 N1 135.4(4) . . ?
O2 Yb1 N1 73.6(4) . . ?
O6 Yb1 H1A 153.9 . . ?
O1 Yb1 H1A 17.4 . . ?
O5 Yb1 H1A 131.2 . . ?
O7 Yb1 H1A 96.6 . . ?
O8 Yb1 H1A 96.6 . . ?
O3 Yb1 H1A 90.2 . . ?
O4 Yb1 H1A 59.2 . . ?
O2 Yb1 H1A 74.5 . . ?
N1 Yb1 H1A 91.6 . . ?
O6 Yb1 H1B 148.9 . . ?
O1 Yb1 H1B 17.1 . . ?
O5 Yb1 H1B 127.1 . . ?
O7 Yb1 H1B 69.7 . . ?
O8 Yb1 H1B 69.7 . . ?
O3 Yb1 H1B 118 . . ?
O4 Yb1 H1B 65.1 . . ?
O2 Yb1 H1B 91 . . ?
N1 Yb1 H1B 73.7 . . ?
H1A Yb1 H1B 28.7 . . ?
O6 Yb1 H2B 86.2 . . ?
O1 Yb1 H2B 77.3 . . ?
O5 Yb1 H2B 128 . . ?
O7 Yb1 H2B 158.8 . . ?
O8 Yb1 H2B 158.8 . . ?
O3 Yb1 H2B 54.5 . . ?
O4 Yb1 H2B 107.5 . . ?
O2 Yb1 H2B 17.7 . . ?
N1 Yb1 H2B 91.2 . . ?
H1A Yb1 H2B 71.4 . . ?
H1B Yb1 H2B 94.4 . . ?
C1 Mo1 C4 140.9(5) . . ?
C1 Mo1 C8 115.7(5) . . ?
C4 Mo1 C8 82.0(5) . . ?
C1 Mo1 C7 73.8(5) . . ?
C4 Mo1 C7 80.1(5) . . ?
C8 Mo1 C7 72.1(5) . . ?
C1 Mo1 C6 74.8(5) . . ?
C4 Mo1 C6 70.9(5) . . ?
C8 Mo1 C6 140.9(5) . . ?
C7 Mo1 C6 75.8(5) . . ?
C1 Mo1 C5 78.7(5) . . ?
C4 Mo1 C5 107.9(5) . . ?
C8 Mo1 C5 144.0(5) . . ?
C7 Mo1 C5 142.8(5) . . ?
C6 Mo1 C5 73.1(5) . . ?
C1 Mo1 C3 141.1(5) . . ?
C4 Mo1 C3 75.0(5) . . ?
C8 Mo1 C3 75.5(5) . . ?
C7 Mo1 C3 141.3(5) . . ?
C6 Mo1 C3 121.4(5) . . ?
C5 Mo1 C3 74.1(5) . . ?
C1 Mo1 C2 71.3(5) . . ?
C4 Mo1 C2 146.8(5) . . ?
C8 Mo1 C2 72.9(5) . . ?
C7 Mo1 C2 111.3(5) . . ?
C6 Mo1 C2 141.2(5) . . ?
C5 Mo1 C2 82.2(5) . . ?
C3 Mo1 C2 77.9(5) . . ?
N13 P2 C42 107.2(7) . . ?
N13 P2 C36 112.1(7) . . ?
C42 P2 C36 108.7(7) . . ?
N13 P2 C48 114.3(7) . . ?
C42 P2 C48 105.3(6) . . ?
C36 P2 C48 108.9(7) . . ?
N13 P1 C18 108.9(7) . . ?
N13 P1 C30 113.9(6) . . ?
C18 P1 C30 108.5(7) . . ?
N13 P1 C24 110.5(7) . . ?
C18 P1 C24 105.8(7) . . ?
C30 P1 C24 108.8(7) . . ?
Yb1 O1 H1A 109.8 . . ?
Yb1 O1 H1B 110.9 . . ?
H1A O1 H1B 103.4 . . ?
N9 O4 Yb1 127.9(7) . . ?
N10 O5 Yb1 134.1(8) . . ?
Yb1 O2 H2A 112.4 . . ?
Yb1 O2 H2B 107.5 . . ?
H2A O2 H2B 103.6 . . ?
Yb1 O3 H3A 113.4 . . ?
Yb1 O3 H3B 109.9 . . ?
H3A O3 H3B 102.2 . . ?
C9 O8 Yb1 122(2) . . ?
N11 O6 Yb1 134.3(7) . . ?
C10 N11 O6 120.8(11) . . ?
C10 N11 C11 119.7(11) . 3_666 ?
O6 N11 C11 119.5(11) . 3_666 ?
C1 N1 Yb1 174.8(10) . . ?
O5 N10 C13 121.6(11) . . ?
O5 N10 C12 117.0(11) . . ?
C13 N10 C12 121.3(12) . . ?
O4 N9 C14 120.5(11) . . ?
O4 N9 C17 118.8(11) . . ?
C14 N9 C17 120.7(12) . . ?
O9 N12 C15 121.5(12) . . ?
O9 N12 C16 120.1(12) . . ?
C15 N12 C16 118.4(13) . . ?
N1 C1 Mo1 179.3(11) . . ?
P1 N13 P2 136.0(9) . . ?
N10 C12 C13 119.3(12) . 3_566 ?
N10 C12 H12 120.4 . . ?
C13 C12 H12 120.4 3_566 . ?
N11 C10 C11 120.7(12) . . ?
C10 C11 N11 119.6(12) . 3_666 ?
C10 C11 H11 120.2 . . ?
N11 C11 H11 120.2 3_666 . ?
N6 C6 Mo1 178.3(12) . . ?
N9 C17 C16 120.1(12) . . ?
N9 C17 H17 120 . . ?
C16 C17 H17 120 . . ?
N7 C7 Mo1 177.7(12) . . ?
N4 C4 Mo1 175.5(12) . . ?
N10 C13 C12 119.4(12) . 3_566 ?
N10 C13 H13 120.3 . . ?
C12 C13 H13 120.3 3_566 . ?
N5 C5 Mo1 175.4(14) . . ?
C14 C15 N12 121.0(14) . . ?
C14 C15 H15 119.5 . . ?
N12 C15 H15 119.5 . . ?
N9 C14 C15 119.6(14) . . ?
N9 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
N8 C8 Mo1 176.1(12) . . ?
N3 C3 Mo1 177.4(12) . . ?
N2 C2 Mo1 175.8(13) . . ?
C17 C16 N12 120.1(13) . . ?
C17 C16 H16 119.9 . . ?
N12 C16 H16 119.9 . . ?
C35 C30 C31 119.3(14) . . ?
C35 C30 P1 122.0(13) . . ?
C31 C30 P1 117.7(11) . . ?
C41 C36 C37 119.2(14) . . ?
C41 C36 P2 119.6(12) . . ?
C37 C36 P2 121.2(12) . . ?
C46 C47 C42 118.7(15) . . ?
C46 C47 H47 120.7 . . ?
C42 C47 H47 120.7 . . ?
C43 C42 C47 119.9(14) . . ?
C43 C42 P2 120.2(12) . . ?
C47 C42 P2 119.9(11) . . ?
C40 C41 C36 120.2(15) . . ?
C40 C41 H41 119.9 . . ?
C36 C41 H41 119.9 . . ?
C34 C33 C32 121.7(15) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C29 C24 C25 121.2(17) . . ?
C29 C24 P1 118.9(14) . . ?
C25 C24 P1 119.6(14) . . ?
C40 C39 C38 120.1(14) . . ?
C40 C39 H39 120 . . ?
C38 C39 H39 120 . . ?
C48 C49 C50 120.8(15) . . ?
C48 C49 H49 119.6 . . ?
C50 C49 H49 119.6 . . ?
C45 C46 C47 120.9(15) . . ?
C45 C46 H46 119.6 . . ?
C47 C46 H46 119.6 . . ?
C32 C31 C30 120.1(14) . . ?
C32 C31 H31 120 . . ?
C30 C31 H31 120 . . ?
C49 C48 C53 120.2(14) . . ?
C49 C48 P2 116.8(11) . . ?
C53 C48 P2 122.9(11) . . ?
C38 C37 C36 120.1(15) . . ?
C38 C37 H37 120 . . ?
C36 C37 H37 120 . . ?
C48 C53 C52 119.1(15) . . ?
C48 C53 H53 120.5 . . ?
C52 C53 H53 120.5 . . ?
C34 C35 C30 120.2(16) . . ?
C34 C35 H35 119.9 . . ?
C30 C35 H35 119.9 . . ?
C20 C19 C18 119.5(14) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C33 C32 C31 119.4(16) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C39 C40 C41 121.1(14) . . ?
C39 C40 H40 119.4 . . ?
C41 C40 H40 119.4 . . ?
C23 C18 C19 119.2(15) . . ?
C23 C18 P1 121.1(12) . . ?
C19 C18 P1 119.5(12) . . ?
C51 C50 C49 118.5(16) . . ?
C51 C50 H50 120.8 . . ?
C49 C50 H50 120.8 . . ?
C37 C38 C39 119.3(15) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 H38 120.3 . . ?
C28 C29 C24 121(2) . . ?
C28 C29 H29 119.5 . . ?
C24 C29 H29 119.5 . . ?
C51 C52 C53 120.1(15) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 H52 119.9 . . ?
C24 C25 C26 115(2) . . ?
C24 C25 H25 122.4 . . ?
C26 C25 H25 122.4 . . ?
C33 C34 C35 119.3(15) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
C27 C26 C25 121(3) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C27 C28 C29 117(2) . . ?
C27 C28 H28 121.3 . . ?
C29 C28 H28 121.3 . . ?
C21 C20 C19 120.6(16) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C46 C45 C44 120.8(15) . . ?
C46 C45 H45 119.6 . . ?
C44 C45 H45 119.6 . . ?
C42 C43 C44 120.1(16) . . ?
C42 C43 H43 120 . . ?
C44 C43 H43 120 . . ?
C52 C51 C50 121.3(15) . . ?
C52 C51 H51 119.3 . . ?
C50 C51 H51 119.3 . . ?
C22 C23 C18 119.4(16) . . ?
C22 C23 H23 120.3 . . ?
C18 C23 H23 120.3 . . ?
C45 C44 C43 119.4(17) . . ?
C45 C44 H44 120.3 . . ?
C43 C44 H44 120.3 . . ?
C20 C21 C22 121.6(16) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C21 C22 C23 119.7(17) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C26 C27 C28 124(3) . . ?
C26 C27 H27 118 . . ?
C28 C27 H27 118 . . ?


# END of CIF
####################################################################### 
# 
# 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_shelx_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 1911094'
loop_
_audit_author_name
_audit_author_address
'Robert Jankowski'
;Jagiellonian University, Faculty of Chemistry, Krakow
Poland
;
_audit_update_record             
;
2019-04-18 deposited with the CCDC.	2019-07-22 downloaded from the CCDC.
;

_audit_creation_date             2019-04-18T18:37:43-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C108.60 H128 Mo2 N26 O35.40 P4 Yb2'
_chemical_formula_sum            'C108.60 H128 Mo2 N26 O35.40 P4 Yb2'
_chemical_formula_weight         3025.8

#----------------------------------------------------------------------------#
#                   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                   11.1828(4)
_cell_length_b                   13.1725(5)
_cell_length_c                   43.0580(16)
_cell_angle_alpha                90
_cell_angle_beta                 91.9510(10)
_cell_angle_gamma                90
_cell_volume                     6339.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    70289
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      27.103
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3058

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

_exptl_absorpt_coefficient_mu    1.793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.663
_exptl_absorpt_correction_T_max  0.738

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_number            70289
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_theta_min         2.39
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             13981
_reflns_number_gt                11710
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   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)+(0.0148P)²+34.3901P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         13981
_refine_ls_number_parameters     865
_refine_ls_number_restraints     27
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0487
_refine_ls_wR_factor_ref         0.0934
_refine_ls_wR_factor_gt          0.0893
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_restrained_S_all      1.181
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.355
_refine_diff_density_min         -1.758
_refine_diff_density_rms         0.128

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.385 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.25161(2) 0.77633(2) 0.49727(2) 0.00866(5) Uani 1 1 d . . . . .
Mo1 Mo 0.65652(3) 0.72335(3) 0.42252(2) 0.00890(8) Uani 1 1 d . . . . .
P2 P 0.24859(11) 0.79817(9) 0.72960(3) 0.0133(3) Uani 1 1 d . . . . .
P1 P 0.00454(11) 0.81476(10) 0.70231(3) 0.0142(3) Uani 1 1 d . . . . .
O1 O 0.3263(3) 0.9356(2) 0.49059(8) 0.0153(7) Uani 1 1 d . . . . .
H1A H 0.31364 0.9724 0.506637 0.023 Uiso 1 1 d R U . . .
H1B H 0.286829 0.965726 0.475734 0.023 Uiso 1 1 d R U . . .
O4 O 0.0986(3) 0.8978(2) 0.50098(7) 0.0126(7) Uani 1 1 d . . . . .
O5 O 0.0709(3) 0.6928(2) 0.49471(8) 0.0121(7) Uani 1 1 d . . . . .
O2 O 0.4243(3) 0.7815(3) 0.53016(8) 0.0186(7) Uani 1 1 d . . . . .
H2A H 0.475565 0.736135 0.524601 0.028 Uiso 1 1 d R U . . .
H2B H 0.406333 0.763386 0.548754 0.028 Uiso 1 1 d R U . . .
O3 O 0.1942(3) 0.7652(3) 0.54899(7) 0.0166(7) Uani 1 1 d . . . . .
H3A H 0.252756 0.740471 0.561239 0.025 Uiso 1 1 d R U . . .
H3B H 0.136221 0.719571 0.550969 0.025 Uiso 1 1 d R U . . .
O8 O 0.1805(3) 0.7844(3) 0.44596(7) 0.0142(7) Uani 0.3 1 d D U P A 1
C9 C 0.2331(14) 0.8273(13) 0.4192(3) 0.018(3) Uani 0.3 1 d D U P A 1
O7 O 0.1805(3) 0.7844(3) 0.44596(7) 0.0142(7) Uani 0.7 1 d . . P A 2
O8A O 0.2668(4) 0.8895(4) 0.39808(11) 0.0185(11) Uani 0.7 1 d . U P B 3
O6 O 0.2958(3) 0.6067(2) 0.49955(8) 0.0138(7) Uani 1 1 d . . . . .
O9 O -0.2563(3) 0.9095(3) 0.58110(8) 0.0210(8) Uani 1 1 d . . . . .
O15 O -0.2135(4) 0.6170(3) 0.55781(9) 0.0280(9) Uani 1 1 d D . . . .
N11 N 0.3972(3) 0.5561(3) 0.49972(9) 0.0109(8) Uani 1 1 d . . . . .
N1 N 0.4178(3) 0.7569(3) 0.46430(9) 0.0123(8) Uani 1 1 d . . . . .
N10 N 0.0387(3) 0.5968(3) 0.49734(9) 0.0100(8) Uani 1 1 d . . . . .
N9 N 0.0108(3) 0.8995(3) 0.52052(9) 0.0109(8) Uani 1 1 d . . . . .
N12 N -0.1706(3) 0.9076(3) 0.56141(9) 0.0145(8) Uani 1 1 d . . . . .
N7 N 0.7304(3) 0.6520(3) 0.49445(9) 0.0146(8) Uani 1 1 d . . . . .
N4 N 0.9478(4) 0.7697(4) 0.42666(10) 0.0216(9) Uani 1 1 d . . . . .
C1 C 0.5003(4) 0.7446(3) 0.44952(10) 0.0092(9) Uani 1 1 d . . . . .
N13 N 0.1111(3) 0.7722(3) 0.72374(9) 0.0165(8) Uani 1 1 d . . . . .
N8 N 0.7498(4) 0.4850(3) 0.41800(10) 0.0205(9) Uani 1 1 d . . . . .
N6 N 0.7084(4) 0.9382(3) 0.46030(10) 0.0195(9) Uani 1 1 d . . . . .
C12 C -0.0295(4) 0.5549(4) 0.47425(11) 0.0116(9) Uani 1 1 d . . . . .
H12 H -0.050349 0.593226 0.456174 0.014 Uiso 1 1 calc R U . . .
C10 C 0.4563(4) 0.5355(3) 0.52681(11) 0.0126(9) Uani 1 1 d . . . . .
H10 H 0.426449 0.560145 0.545784 0.015 Uiso 1 1 calc R U . . .
N5 N 0.5211(4) 0.9122(3) 0.38530(10) 0.0222(10) Uani 1 1 d . . . . .
C11 C 0.5587(4) 0.4794(3) 0.52704(11) 0.0131(10) Uani 1 1 d . . . . .
H11 H 0.59966 0.465052 0.546235 0.016 Uiso 1 1 calc R U . . .
C6 C 0.6912(4) 0.8633(4) 0.44697(11) 0.0128(9) Uani 1 1 d . . . . .
C17 C 0.0246(4) 0.9529(4) 0.54730(11) 0.0139(10) Uani 1 1 d . . . . .
H17 H 0.097799 0.987101 0.552027 0.017 Uiso 1 1 calc R U . . .
C7 C 0.7040(4) 0.6755(4) 0.46946(11) 0.0116(9) Uani 1 1 d . . . . .
N3 N 0.7449(4) 0.6953(3) 0.35010(10) 0.0251(10) Uani 1 1 d . . . . .
C4 C 0.8467(4) 0.7523(3) 0.42418(10) 0.0127(10) Uani 1 1 d . . . . .
C13 C 0.0686(4) 0.5434(3) 0.52298(11) 0.0114(9) Uani 1 1 d . . . . .
H13 H 0.116666 0.573384 0.539123 0.014 Uiso 1 1 calc R U . . .
C5 C 0.5698(4) 0.8445(4) 0.39719(11) 0.0147(10) Uani 1 1 d . . . . .
C15 C -0.1848(4) 0.8557(4) 0.53427(11) 0.0150(10) Uani 1 1 d . . . . .
H15 H -0.258148 0.821932 0.529451 0.018 Uiso 1 1 calc R U . . .
C14 C -0.0936(4) 0.8518(3) 0.51381(11) 0.0120(9) Uani 1 1 d . . . . .
H14 H -0.104043 0.815406 0.494858 0.014 Uiso 1 1 calc R U . . .
C8 C 0.7179(4) 0.5676(4) 0.41995(10) 0.0137(10) Uani 1 1 d . . . . .
N2 N 0.4316(4) 0.5923(4) 0.39030(10) 0.0247(10) Uani 1 1 d . . . . .
C3 C 0.7123(4) 0.7073(4) 0.37507(11) 0.0157(10) Uani 1 1 d . . . . .
C2 C 0.5103(4) 0.6383(4) 0.40087(11) 0.0137(10) Uani 1 1 d . . . . .
C16 C -0.0671(4) 0.9574(4) 0.56755(11) 0.0161(10) Uani 1 1 d . . . . .
H16 H -0.057746 0.995929 0.586117 0.019 Uiso 1 1 calc R U . . .
C30 C 0.0484(4) 0.9024(4) 0.67278(11) 0.0152(10) Uani 1 1 d . . . . .
C36 C 0.3413(4) 0.7148(4) 0.70738(11) 0.0159(10) Uani 1 1 d . . . . .
C47 C 0.3847(5) 0.8251(4) 0.78444(12) 0.0212(11) Uani 1 1 d . . . . .
H47 H 0.43163 0.870879 0.772923 0.025 Uiso 1 1 calc R U . . .
C42 C 0.2854(4) 0.7773(4) 0.77006(11) 0.0189(10) Uani 1 1 d . . . . .
C41 C 0.2907(5) 0.6582(4) 0.68309(11) 0.0187(11) Uani 1 1 d . . . . .
H41 H 0.207679 0.664194 0.678033 0.022 Uiso 1 1 calc R U . . .
C33 C 0.1490(5) 1.0337(4) 0.63041(12) 0.0230(12) Uani 1 1 d . . . . .
H33 H 0.183854 1.078612 0.616035 0.028 Uiso 1 1 calc R U . . .
C24 C -0.1060(4) 0.8738(4) 0.72602(12) 0.0190(11) Uani 1 1 d . . . . .
C39 C 0.4821(5) 0.5840(4) 0.67325(12) 0.0212(11) Uani 1 1 d . . . . .
H39 H 0.530085 0.539571 0.661532 0.025 Uiso 1 1 calc R U . . .
C49 C 0.2411(5) 1.0039(4) 0.74094(12) 0.0192(11) Uani 1 1 d . . . . .
H49 H 0.195191 0.985331 0.758221 0.023 Uiso 1 1 calc R U . . .
C46 C 0.4147(5) 0.8059(4) 0.81532(12) 0.0258(12) Uani 1 1 d . . . . .
H46 H 0.482726 0.83767 0.824889 0.031 Uiso 1 1 calc R U . . .
C31 C 0.1040(4) 0.8636(4) 0.64658(11) 0.0175(10) Uani 1 1 d . . . . .
H31 H 0.107517 0.79244 0.643228 0.021 Uiso 1 1 calc R U . . .
C48 C 0.2873(4) 0.9277(4) 0.72188(11) 0.0151(10) Uani 1 1 d . . . . .
C37 C 0.4636(4) 0.7048(4) 0.71476(12) 0.0214(11) Uani 1 1 d . . . . .
H37 H 0.498685 0.742458 0.731529 0.026 Uiso 1 1 calc R U . . .
C53 C 0.3548(4) 0.9562(4) 0.69651(12) 0.0191(11) Uani 1 1 d . . . . .
H53 H 0.386201 0.905772 0.683293 0.023 Uiso 1 1 calc R U . . .
C35 C 0.0430(4) 1.0072(4) 0.67733(12) 0.0194(11) Uani 1 1 d . . . . .
H35 H 0.004864 1.033927 0.694936 0.023 Uiso 1 1 calc R U . . .
C19 C -0.0590(5) 0.6131(4) 0.69535(12) 0.0225(11) Uani 1 1 d . . . . .
H19 H -0.007429 0.601313 0.712974 0.027 Uiso 1 1 calc R U . . .
C32 C 0.1538(4) 0.9302(4) 0.62554(11) 0.0205(11) Uani 1 1 d . . . . .
H32 H 0.191461 0.904303 0.60774 0.025 Uiso 1 1 calc R U . . .
C40 C 0.3614(5) 0.5928(4) 0.66612(12) 0.0218(11) Uani 1 1 d . . . . .
H40 H 0.32633 0.55417 0.649565 0.026 Uiso 1 1 calc R U . . .
C18 C -0.0705(4) 0.7102(4) 0.68317(11) 0.0173(10) Uani 1 1 d . . . . .
C50 C 0.2614(5) 1.1051(4) 0.73491(12) 0.0245(12) Uani 1 1 d . . . . .
H50 H 0.228918 1.155918 0.747826 0.029 Uiso 1 1 calc R U . . .
C38 C 0.5337(5) 0.6399(4) 0.69759(12) 0.0241(12) Uani 1 1 d . . . . .
H38 H 0.61682 0.633836 0.702489 0.029 Uiso 1 1 calc R U . . .
C29 C -0.0938(5) 0.8683(4) 0.75816(12) 0.0232(12) Uani 1 1 d . . . . .
H29 H -0.024267 0.838563 0.76763 0.028 Uiso 1 1 calc R U . . .
C52 C 0.3760(5) 1.0584(4) 0.69067(13) 0.0248(12) Uani 1 1 d . . . . .
H52 H 0.422266 1.077537 0.673523 0.03 Uiso 1 1 calc R U . . .
C25 C -0.2081(5) 0.9180(5) 0.71234(14) 0.0293(13) Uani 1 1 d . . . . .
H25 H -0.217132 0.9223 0.690358 0.035 Uiso 1 1 calc R U . . .
C34 C 0.0935(5) 1.0724(4) 0.65614(13) 0.0236(12) Uani 1 1 d . . . . .
H34 H 0.089945 1.143666 0.659261 0.028 Uiso 1 1 calc R U . . .
C26 C -0.2967(5) 0.9558(5) 0.73107(16) 0.0362(15) Uani 1 1 d . . . . .
H26 H -0.366287 0.985876 0.721747 0.043 Uiso 1 1 calc R U . . .
C28 C -0.1841(6) 0.9065(5) 0.77661(14) 0.0309(14) Uani 1 1 d . . . . .
H28 H -0.17594 0.90246 0.798608 0.037 Uiso 1 1 calc R U . . .
C20 C -0.1227(5) 0.5328(4) 0.68179(13) 0.0281(13) Uani 1 1 d . . . . .
H20 H -0.11482 0.466317 0.690152 0.034 Uiso 1 1 calc R U . . .
C45 C 0.3464(6) 0.7411(5) 0.83203(13) 0.0393(16) Uani 1 1 d . . . . .
H45 H 0.366199 0.729189 0.85335 0.047 Uiso 1 1 calc R U . . .
C43 C 0.2174(6) 0.7107(5) 0.78709(12) 0.0319(14) Uani 1 1 d . . . . .
H43 H 0.150139 0.677636 0.777608 0.038 Uiso 1 1 calc R U . . .
C51 C 0.3297(5) 1.1326(4) 0.70979(12) 0.0243(12) Uani 1 1 d . . . . .
H51 H 0.344616 1.202272 0.705728 0.029 Uiso 1 1 calc R U . . .
C23 C -0.1454(4) 0.7271(5) 0.65705(12) 0.0258(12) Uani 1 1 d . . . . .
H23 H -0.153264 0.793259 0.648472 0.031 Uiso 1 1 calc R U . . .
C44 C 0.2484(7) 0.6927(6) 0.81811(15) 0.053(2) Uani 1 1 d . . . . .
H44 H 0.202208 0.647037 0.829845 0.064 Uiso 1 1 calc R U . . .
C21 C -0.1979(5) 0.5502(5) 0.65602(14) 0.0296(14) Uani 1 1 d . . . . .
H21 H -0.242003 0.495572 0.646898 0.036 Uiso 1 1 calc R U . . .
C22 C -0.2087(5) 0.6459(5) 0.64366(14) 0.0314(14) Uani 1 1 d . . . . .
H22 H -0.259638 0.656972 0.625868 0.038 Uiso 1 1 calc R U . . .
C27 C -0.2848(5) 0.9500(5) 0.76297(15) 0.0320(15) Uani 1 1 d . . . . .
H27 H -0.345975 0.976029 0.775532 0.038 Uiso 1 1 calc R U . . .
O17 O 0.9914(4) 0.6010(4) 0.36859(13) 0.0473(13) Uani 1 1 d . . . . .
H17A H 0.920776 0.620221 0.371148 0.071 Uiso 1 1 calc R U . . .
O11 O 0.4384(5) 0.3862(5) 0.40842(15) 0.0662(16) Uani 1 1 d D . . . .
O13 O -0.0081(3) 0.7207(3) 0.57701(8) 0.0200(7) Uani 1 1 d D . . . .
O12 O 0.6214(4) 0.2566(4) 0.40915(10) 0.0397(11) Uani 1 1 d D . . . .
C54 C 1.0559(14) 0.6788(11) 0.3572(4) 0.151(6) Uani 1 1 d . . . . .
H54A H 1.029494 0.692298 0.335632 0.226 Uiso 1 1 calc R U . . .
H54B H 1.140939 0.660773 0.357868 0.226 Uiso 1 1 calc R U . . .
H54C H 1.043823 0.739694 0.369778 0.226 Uiso 1 1 calc R U . . .
C55 C -0.4201(6) 0.8616(5) 0.64279(15) 0.0393(16) Uani 1 1 d . . . . .
H55A H -0.362237 0.907324 0.633466 0.059 Uiso 1 1 calc R U . . .
H55B H -0.398778 0.791065 0.638285 0.059 Uiso 1 1 calc R U . . .
H55C H -0.41895 0.871973 0.665333 0.059 Uiso 1 1 calc R U . . .
O18 O -0.5363(4) 0.8824(4) 0.63017(10) 0.0379(11) Uani 1 1 d D . . . .
O10 O 0.4643(3) 1.0388(3) 0.45137(9) 0.0207(8) Uani 1 1 d . . . . .
O16A O -0.1580(12) 0.4319(12) 0.5776(4) 0.036(3) Uani 0.5 1 d . . P C 1
O16B O -0.2016(11) 0.4159(12) 0.5824(4) 0.026(3) Uani 0.5 1 d . . P D 2
O14 O 0.0905(4) 0.6060(3) 0.62484(9) 0.0223(8) Uani 1 1 d . . . . .
H15A H -0.198(6) 0.551(2) 0.5619(12) 0.033 Uiso 1 1 d D U . . .
H15B H -0.219(6) 0.624(4) 0.5372(5) 0.033 Uiso 1 1 d D U . . .
H18 H -0.522(6) 0.952(2) 0.6245(14) 0.033 Uiso 1 1 d D U . . .
H10A H 0.520(6) 1.016(5) 0.4442(15) 0.033 Uiso 1 1 d . U . . .
H10B H 0.412(6) 1.055(5) 0.4406(15) 0.033 Uiso 1 1 d . U . . .
H14A H 0.065(6) 0.554(5) 0.6302(16) 0.033 Uiso 1 1 d . U . . .
H14B H 0.135(6) 0.589(5) 0.6119(16) 0.033 Uiso 1 1 d . U . . .
H13A H -0.078(3) 0.695(4) 0.5696(13) 0.033 Uiso 1 1 d D U . . .
H13B H 0.019(4) 0.688(5) 0.5928(12) 0.033 Uiso 1 1 d D U . . .
H11A H 0.356(2) 0.406(4) 0.4087(13) 0.033 Uiso 1 1 d D U . . .
H11B H 0.429(4) 0.327(3) 0.4228(11) 0.033 Uiso 1 1 d D U . . .
H12A H 0.570(3) 0.302(4) 0.4008(11) 0.033 Uiso 1 1 d D U . . .
H12B H 0.689(3) 0.263(4) 0.3975(12) 0.033 Uiso 1 1 d D U . . .



#----------------------------------------------------------------------------#
#                   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 O1 2.280(3) . ?
Yb1 O6 2.290(3) . ?
Yb1 O5 2.300(3) . ?
Yb1 O7 2.325(3) . ?
Yb1 O8 2.325(3) . ?
Yb1 O3 2.343(3) . ?
Yb1 O4 2.353(3) . ?
Yb1 O2 2.356(3) . ?
Yb1 N1 2.390(4) . ?
Mo1 C5 2.145(5) . ?
Mo1 C1 2.149(4) . ?
Mo1 C6 2.152(5) . ?
Mo1 C4 2.160(5) . ?
Mo1 C7 2.166(5) . ?
Mo1 C2 2.166(5) . ?
Mo1 C3 2.167(5) . ?
Mo1 C8 2.168(5) . ?
P2 N13 1.587(4) . ?
P2 C48 1.795(5) . ?
P2 C42 1.798(5) . ?
P2 C36 1.807(5) . ?
P1 N13 1.584(4) . ?
P1 C30 1.798(5) . ?
P1 C18 1.798(5) . ?
P1 C24 1.806(5) . ?
O4 N9 1.315(5) . ?
O5 N10 1.321(5) . ?
O8 C9 1.429(13) . ?
O6 N11 1.315(5) . ?
O9 N12 1.301(5) . ?
N11 C10 1.349(6) . ?
N11 C11 1.352(6) 3_666 ?
N1 C1 1.150(6) . ?
N10 C13 1.342(6) . ?
N10 C12 1.351(6) . ?
N9 C14 1.348(6) . ?
N9 C17 1.355(6) . ?
N12 C16 1.348(6) . ?
N12 C15 1.359(6) . ?
N7 C7 1.149(6) . ?
N4 C4 1.155(6) . ?
N8 C8 1.148(6) . ?
N6 C6 1.154(6) . ?
C12 C13 1.373(6) 3_566 ?
C10 C11 1.363(6) . ?
N5 C5 1.155(6) . ?
C17 C16 1.370(7) . ?
N3 C3 1.158(6) . ?
C15 C14 1.370(6) . ?
N2 C2 1.150(6) . ?
C30 C35 1.396(7) . ?
C30 C31 1.403(7) . ?
C36 C41 1.388(7) . ?
C36 C37 1.399(7) . ?
C47 C46 1.383(7) . ?
C47 C42 1.402(7) . ?
C42 C43 1.386(8) . ?
C41 C40 1.393(7) . ?
C33 C32 1.381(8) . ?
C33 C34 1.385(8) . ?
C24 C29 1.388(7) . ?
C24 C25 1.394(7) . ?
C39 C40 1.379(7) . ?
C39 C38 1.390(8) . ?
C49 C50 1.379(7) . ?
C49 C48 1.405(7) . ?
C46 C45 1.366(8) . ?
C31 C32 1.391(7) . ?
C48 C53 1.400(7) . ?
C37 C38 1.389(7) . ?
C53 C52 1.391(8) . ?
C35 C34 1.386(7) . ?
C19 C18 1.387(7) . ?
C19 C20 1.393(8) . ?
C18 C23 1.397(7) . ?
C50 C51 1.393(8) . ?
C29 C28 1.400(8) . ?
C52 C51 1.390(8) . ?
C25 C26 1.390(8) . ?
C26 C27 1.378(9) . ?
C28 C27 1.377(9) . ?
C20 C21 1.388(8) . ?
C45 C44 1.386(9) . ?
C43 C44 1.388(8) . ?
C23 C22 1.396(8) . ?
C21 C22 1.372(9) . ?
O17 C54 1.356(16) . ?
C55 O18 1.418(7) . ?

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
O1 Yb1 O6 145.48(12) . . ?
O1 Yb1 O5 139.39(11) . . ?
O6 Yb1 O5 73.93(11) . . ?
O1 Yb1 O7 87.31(12) . . ?
O6 Yb1 O7 98.71(12) . . ?
O5 Yb1 O7 72.82(11) . . ?
O1 Yb1 O8 87.31(12) . . ?
O6 Yb1 O8 98.71(12) . . ?
O5 Yb1 O8 72.82(11) . . ?
O1 Yb1 O3 106.89(12) . . ?
O6 Yb1 O3 87.96(12) . . ?
O5 Yb1 O3 75.35(12) . . ?
O7 Yb1 O3 144.09(11) . . ?
O8 Yb1 O3 144.09(11) . . ?
O1 Yb1 O4 69.69(11) . . ?
O6 Yb1 O4 144.83(11) . . ?
O5 Yb1 O4 71.88(11) . . ?
O7 Yb1 O4 78.89(11) . . ?
O8 Yb1 O4 78.89(11) . . ?
O3 Yb1 O4 75.78(11) . . ?
O1 Yb1 O2 75.70(12) . . ?
O6 Yb1 O2 80.28(12) . . ?
O5 Yb1 O2 138.01(11) . . ?
O7 Yb1 O2 144.74(11) . . ?
O8 Yb1 O2 144.74(11) . . ?
O3 Yb1 O2 71.11(11) . . ?
O4 Yb1 O2 121.52(12) . . ?
O1 Yb1 N1 74.24(12) . . ?
O6 Yb1 N1 75.50(12) . . ?
O5 Yb1 N1 128.28(12) . . ?
O7 Yb1 N1 71.83(12) . . ?
O8 Yb1 N1 71.83(12) . . ?
O3 Yb1 N1 143.28(12) . . ?
O4 Yb1 N1 134.04(12) . . ?
O2 Yb1 N1 73.88(12) . . ?
C5 Mo1 C1 79.42(17) . . ?
C5 Mo1 C6 71.48(18) . . ?
C1 Mo1 C6 76.10(16) . . ?
C5 Mo1 C4 108.24(17) . . ?
C1 Mo1 C4 140.96(17) . . ?
C6 Mo1 C4 70.84(17) . . ?
C5 Mo1 C7 141.53(18) . . ?
C1 Mo1 C7 73.20(16) . . ?
C6 Mo1 C7 76.02(18) . . ?
C4 Mo1 C7 79.10(16) . . ?
C5 Mo1 C2 81.03(18) . . ?
C1 Mo1 C2 71.63(17) . . ?
C6 Mo1 C2 140.73(17) . . ?
C4 Mo1 C2 146.47(18) . . ?
C7 Mo1 C2 114.12(17) . . ?
C5 Mo1 C3 74.52(17) . . ?
C1 Mo1 C3 142.02(17) . . ?
C6 Mo1 C3 119.48(18) . . ?
C4 Mo1 C3 74.54(18) . . ?
C7 Mo1 C3 141.46(17) . . ?
C2 Mo1 C3 77.35(18) . . ?
C5 Mo1 C8 144.72(17) . . ?
C1 Mo1 C8 114.56(17) . . ?
C6 Mo1 C8 141.64(17) . . ?
C4 Mo1 C8 81.71(17) . . ?
C7 Mo1 C8 72.80(17) . . ?
C2 Mo1 C8 74.00(18) . . ?
C3 Mo1 C8 75.96(17) . . ?
N13 P2 C48 114.5(2) . . ?
N13 P2 C42 108.0(2) . . ?
C48 P2 C42 106.0(2) . . ?
N13 P2 C36 110.8(2) . . ?
C48 P2 C36 109.5(2) . . ?
C42 P2 C36 107.7(2) . . ?
N13 P1 C30 114.9(2) . . ?
N13 P1 C18 109.0(2) . . ?
C30 P1 C18 107.6(2) . . ?
N13 P1 C24 109.8(2) . . ?
C30 P1 C24 109.3(2) . . ?
C18 P1 C24 105.7(2) . . ?
N9 O4 Yb1 128.0(3) . . ?
N10 O5 Yb1 134.1(3) . . ?
C9 O8 Yb1 130.4(7) . . ?
N11 O6 Yb1 132.8(3) . . ?
O6 N11 C10 120.3(4) . . ?
O6 N11 C11 120.6(4) . 3_666 ?
C10 N11 C11 119.1(4) . 3_666 ?
C1 N1 Yb1 176.7(4) . . ?
O5 N10 C13 120.8(4) . . ?
O5 N10 C12 118.5(4) . . ?
C13 N10 C12 120.7(4) . . ?
O4 N9 C14 121.0(4) . . ?
O4 N9 C17 119.1(4) . . ?
C14 N9 C17 119.8(4) . . ?
O9 N12 C16 120.6(4) . . ?
O9 N12 C15 120.2(4) . . ?
C16 N12 C15 119.2(4) . . ?
N1 C1 Mo1 178.9(4) . . ?
P1 N13 P2 136.2(3) . . ?
N10 C12 C13 119.7(4) . 3_566 ?
N11 C10 C11 120.1(4) . . ?
N11 C11 C10 120.8(4) 3_666 . ?
N6 C6 Mo1 179.1(4) . . ?
N9 C17 C16 119.8(4) . . ?
N7 C7 Mo1 178.6(4) . . ?
N4 C4 Mo1 176.3(4) . . ?
N10 C13 C12 119.6(4) . 3_566 ?
N5 C5 Mo1 175.7(4) . . ?
N12 C15 C14 120.3(4) . . ?
N9 C14 C15 120.1(4) . . ?
N8 C8 Mo1 178.7(4) . . ?
N3 C3 Mo1 177.2(4) . . ?
N2 C2 Mo1 177.8(4) . . ?
N12 C16 C17 120.7(5) . . ?
C35 C30 C31 119.7(5) . . ?
C35 C30 P1 121.5(4) . . ?
C31 C30 P1 118.3(4) . . ?
C41 C36 C37 119.4(5) . . ?
C41 C36 P2 119.9(4) . . ?
C37 C36 P2 120.7(4) . . ?
C46 C47 C42 120.3(5) . . ?
C43 C42 C47 119.4(5) . . ?
C43 C42 P2 119.9(4) . . ?
C47 C42 P2 120.7(4) . . ?
C36 C41 C40 120.2(5) . . ?
C32 C33 C34 120.4(5) . . ?
C29 C24 C25 119.6(5) . . ?
C29 C24 P1 119.6(4) . . ?
C25 C24 P1 120.5(4) . . ?
C40 C39 C38 120.0(5) . . ?
C50 C49 C48 120.9(5) . . ?
C45 C46 C47 119.9(5) . . ?
C32 C31 C30 119.5(5) . . ?
C53 C48 C49 118.9(5) . . ?
C53 C48 P2 122.6(4) . . ?
C49 C48 P2 118.3(4) . . ?
C38 C37 C36 120.1(5) . . ?
C52 C53 C48 120.0(5) . . ?
C34 C35 C30 119.9(5) . . ?
C18 C19 C20 120.1(5) . . ?
C33 C32 C31 120.3(5) . . ?
C39 C40 C41 120.3(5) . . ?
C19 C18 C23 119.8(5) . . ?
C19 C18 P1 119.8(4) . . ?
C23 C18 P1 120.3(4) . . ?
C49 C50 C51 119.7(5) . . ?
C37 C38 C39 120.0(5) . . ?
C24 C29 C28 119.9(5) . . ?
C51 C52 C53 120.3(5) . . ?
C26 C25 C24 119.6(6) . . ?
C33 C34 C35 120.2(5) . . ?
C27 C26 C25 120.8(6) . . ?
C27 C28 C29 120.2(6) . . ?
C21 C20 C19 119.8(6) . . ?
C46 C45 C44 120.5(5) . . ?
C42 C43 C44 119.6(6) . . ?
C52 C51 C50 120.2(5) . . ?
C22 C23 C18 119.5(6) . . ?
C45 C44 C43 120.3(6) . . ?
C22 C21 C20 120.3(5) . . ?
C21 C22 C23 120.4(6) . . ?
C28 C27 C26 119.8(5) . . ?


# END of CIF
####################################################################### 
# 
# 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_shelx_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 1911096'
loop_
_audit_author_name
_audit_author_address
'Robert Jankowski'
;Jagiellonian University, Faculty of Chemistry, Krakow
Poland
;
_audit_update_record             
;
2019-04-18 deposited with the CCDC.	2019-07-22 downloaded from the CCDC.
;

_audit_creation_date             2019-04-18T18:35:17-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C108.60 H128 Er2 Mo2 N26 O35.40 P4'
_chemical_formula_sum            'C108.60 H128 Er2 Mo2 N26 O35.40 P4'
_chemical_formula_weight         3014.24

#----------------------------------------------------------------------------#
#                   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                   11.1793(3)
_cell_length_b                   13.1976(4)
_cell_length_c                   43.0696(13)
_cell_angle_alpha                90
_cell_angle_beta                 91.9180(10)
_cell_angle_gamma                90
_cell_volume                     6350.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    69956
_cell_measurement_theta_min      2.423
_cell_measurement_theta_max      27.103
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.16
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3050

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

_exptl_absorpt_coefficient_mu    1.638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.526
_exptl_absorpt_correction_T_max  0.779

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_number            69956
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_theta_min         2.423
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             13997
_reflns_number_gt                12297
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   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)+41.1695P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         13997
_refine_ls_number_parameters     865
_refine_ls_number_restraints     27
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0531
_refine_ls_wR_factor_ref         0.1038
_refine_ls_wR_factor_gt          0.1012
_refine_ls_goodness_of_fit_ref   1.286
_refine_ls_restrained_S_all      1.286
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.883
_refine_diff_density_min         -2.288
_refine_diff_density_rms         0.132

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.25118(2) 0.77700(2) 0.49746(2) 0.00876(6) Uani 1 1 d . . . . .
Mo1 Mo 0.65740(3) 0.72327(3) 0.42249(2) 0.00900(9) Uani 1 1 d . . . . .
P2 P 0.24896(12) 0.79902(10) 0.72967(3) 0.0135(3) Uani 1 1 d . . . . .
P1 P 0.00481(12) 0.81554(10) 0.70246(3) 0.0140(3) Uani 1 1 d . . . . .
O1 O 0.3265(3) 0.9373(3) 0.49047(9) 0.0156(7) Uani 1 1 d . . . . .
H1A H 0.308102 0.97565 0.505723 0.023 Uiso 1 1 d R U . . .
H1B H 0.291593 0.965309 0.474497 0.023 Uiso 1 1 d R U . . .
O4 O 0.0972(3) 0.8985(2) 0.50136(8) 0.0115(7) Uani 1 1 d . . . . .
O5 O 0.0690(3) 0.6928(2) 0.49474(8) 0.0125(7) Uani 1 1 d . . . . .
O2 O 0.4241(3) 0.7822(3) 0.53070(8) 0.0190(8) Uani 1 1 d . . . . .
H2A H 0.475619 0.73705 0.525066 0.029 Uiso 1 1 d R U . . .
H2B H 0.406245 0.763657 0.549266 0.029 Uiso 1 1 d R U . . .
O3 O 0.1929(3) 0.7649(3) 0.54955(8) 0.0163(7) Uani 1 1 d . . . . .
H3A H 0.251138 0.73927 0.561734 0.024 Uiso 1 1 d R U . . .
H3B H 0.134251 0.719872 0.551463 0.024 Uiso 1 1 d R U . . .
O8 O 0.1800(3) 0.7850(3) 0.44562(8) 0.0165(7) Uani 0.3 1 d D U P A 1
C9 C 0.2325(15) 0.8263(13) 0.4187(3) 0.016(3) Uani 0.3 1 d D U P A 1
O7 O 0.1800(3) 0.7850(3) 0.44562(8) 0.0165(7) Uani 0.7 1 d . . P A 2
O8A O 0.2669(5) 0.8890(4) 0.39756(13) 0.0233(12) Uani 0.7 1 d . U P B 3
O6 O 0.2963(3) 0.6067(2) 0.49963(9) 0.0140(7) Uani 1 1 d . . . . .
O9 O -0.2569(3) 0.9093(3) 0.58152(9) 0.0218(8) Uani 1 1 d . . . . .
O15 O -0.2156(4) 0.6175(3) 0.55794(9) 0.0266(9) Uani 1 1 d D . . . .
N11 N 0.3976(4) 0.5560(3) 0.49997(10) 0.0103(8) Uani 1 1 d . . . . .
N1 N 0.4193(4) 0.7572(3) 0.46431(10) 0.0126(8) Uani 1 1 d . . . . .
N10 N 0.0376(3) 0.5970(3) 0.49740(10) 0.0108(8) Uani 1 1 d . . . . .
N9 N 0.0093(3) 0.9002(3) 0.52093(10) 0.0105(8) Uani 1 1 d . . . . .
N12 N -0.1715(4) 0.9078(3) 0.56186(10) 0.0132(9) Uani 1 1 d . . . . .
N7 N 0.7313(4) 0.6525(3) 0.49436(10) 0.0158(9) Uani 1 1 d . . . . .
N4 N 0.9482(4) 0.7694(4) 0.42645(11) 0.0221(10) Uani 1 1 d . . . . .
C1 C 0.5021(4) 0.7445(3) 0.44962(11) 0.0098(9) Uani 1 1 d . . . . .
N13 N 0.1110(4) 0.7735(4) 0.72385(10) 0.0173(9) Uani 1 1 d . . . . .
N8 N 0.7516(4) 0.4860(4) 0.41775(10) 0.0215(10) Uani 1 1 d . . . . .
N6 N 0.7092(4) 0.9380(4) 0.46014(11) 0.0205(10) Uani 1 1 d . . . . .
C12 C -0.0293(4) 0.5549(4) 0.47412(12) 0.0119(9) Uani 1 1 d . . . . .
H12 H -0.049571 0.592785 0.455951 0.014 Uiso 1 1 calc R U . . .
C10 C 0.4561(4) 0.5350(4) 0.52682(11) 0.0119(9) Uani 1 1 d . . . . .
H10 H 0.426104 0.559433 0.545794 0.014 Uiso 1 1 calc R U . . .
N5 N 0.5210(4) 0.9112(4) 0.38527(11) 0.0231(10) Uani 1 1 d . . . . .
C11 C 0.5587(5) 0.4787(4) 0.52716(12) 0.0142(10) Uani 1 1 d . . . . .
H11 H 0.599405 0.463678 0.546317 0.017 Uiso 1 1 calc R U . . .
C6 C 0.6915(4) 0.8632(4) 0.44669(12) 0.0125(10) Uani 1 1 d . . . . .
C17 C 0.0227(4) 0.9539(4) 0.54758(12) 0.0135(10) Uani 1 1 d . . . . .
H17 H 0.095448 0.98891 0.552124 0.016 Uiso 1 1 calc R U . . .
C7 C 0.7049(4) 0.6756(4) 0.46924(11) 0.0109(9) Uani 1 1 d . . . . .
N3 N 0.7457(5) 0.6954(4) 0.35015(11) 0.0238(11) Uani 1 1 d . . . . .
C4 C 0.8475(4) 0.7520(4) 0.42400(11) 0.0144(10) Uani 1 1 d . . . . .
C13 C 0.0676(4) 0.5433(4) 0.52298(11) 0.0107(9) Uani 1 1 d . . . . .
H13 H 0.115581 0.573423 0.539108 0.013 Uiso 1 1 calc R U . . .
C5 C 0.5698(4) 0.8440(4) 0.39718(11) 0.0141(10) Uani 1 1 d . . . . .
C15 C -0.1854(4) 0.8559(4) 0.53461(12) 0.0153(10) Uani 1 1 d . . . . .
H15 H -0.258771 0.822269 0.529769 0.018 Uiso 1 1 calc R U . . .
C14 C -0.0946(4) 0.8520(4) 0.51423(12) 0.0124(10) Uani 1 1 d . . . . .
H14 H -0.10466 0.815299 0.495345 0.015 Uiso 1 1 calc R U . . .
C8 C 0.7191(5) 0.5680(4) 0.41997(11) 0.0131(10) Uani 1 1 d . . . . .
N2 N 0.4316(4) 0.5929(4) 0.39044(11) 0.0240(11) Uani 1 1 d . . . . .
C3 C 0.7127(4) 0.7071(4) 0.37494(11) 0.0146(10) Uani 1 1 d . . . . .
C2 C 0.5114(5) 0.6381(4) 0.40090(11) 0.0135(10) Uani 1 1 d . . . . .
C16 C -0.0678(4) 0.9578(4) 0.56789(12) 0.0162(10) Uani 1 1 d . . . . .
H16 H -0.057939 0.995952 0.586493 0.019 Uiso 1 1 calc R U . . .
C30 C 0.0489(4) 0.9031(4) 0.67293(12) 0.0143(10) Uani 1 1 d . . . . .
C36 C 0.3421(5) 0.7152(4) 0.70749(11) 0.0159(10) Uani 1 1 d . . . . .
C47 C 0.3844(5) 0.8258(4) 0.78443(13) 0.0205(11) Uani 1 1 d . . . . .
H47 H 0.430339 0.872246 0.772913 0.025 Uiso 1 1 calc R U . . .
C42 C 0.2862(5) 0.7772(4) 0.77010(12) 0.0202(11) Uani 1 1 d . . . . .
C41 C 0.2907(5) 0.6598(4) 0.68302(12) 0.0194(11) Uani 1 1 d . . . . .
H41 H 0.20772 0.666387 0.677907 0.023 Uiso 1 1 calc R U . . .
C33 C 0.1489(5) 1.0342(4) 0.63056(13) 0.0224(12) Uani 1 1 d . . . . .
H33 H 0.183504 1.078961 0.616087 0.027 Uiso 1 1 calc R U . . .
C24 C -0.1055(5) 0.8747(4) 0.72631(12) 0.0189(11) Uani 1 1 d . . . . .
C39 C 0.4820(5) 0.5856(4) 0.67330(13) 0.0227(12) Uani 1 1 d . . . . .
H39 H 0.529924 0.541444 0.661501 0.027 Uiso 1 1 calc R U . . .
C49 C 0.2410(5) 1.0040(4) 0.74095(13) 0.0205(11) Uani 1 1 d . . . . .
H49 H 0.194662 0.985766 0.758175 0.025 Uiso 1 1 calc R U . . .
C46 C 0.4154(6) 0.8068(5) 0.81528(14) 0.0270(13) Uani 1 1 d . . . . .
H46 H 0.482548 0.839508 0.824919 0.032 Uiso 1 1 calc R U . . .
C31 C 0.1036(5) 0.8643(4) 0.64670(12) 0.0181(11) Uani 1 1 d . . . . .
H31 H 0.106322 0.793266 0.643237 0.022 Uiso 1 1 calc R U . . .
C48 C 0.2871(4) 0.9283(4) 0.72202(12) 0.0156(10) Uani 1 1 d . . . . .
C37 C 0.4636(5) 0.7052(4) 0.71485(13) 0.0223(12) Uani 1 1 d . . . . .
H37 H 0.498664 0.742796 0.731618 0.027 Uiso 1 1 calc R U . . .
C53 C 0.3554(5) 0.9566(4) 0.69660(13) 0.0196(11) Uani 1 1 d . . . . .
H53 H 0.38741 0.906266 0.683483 0.023 Uiso 1 1 calc R U . . .
C35 C 0.0437(5) 1.0078(4) 0.67756(13) 0.0196(11) Uani 1 1 d . . . . .
H35 H 0.005848 1.034285 0.695235 0.024 Uiso 1 1 calc R U . . .
C19 C -0.0581(5) 0.6146(4) 0.69542(13) 0.0214(12) Uani 1 1 d . . . . .
H19 H -0.005973 0.602743 0.71292 0.026 Uiso 1 1 calc R U . . .
C32 C 0.1536(5) 0.9306(5) 0.62586(13) 0.0215(12) Uani 1 1 d . . . . .
H32 H 0.19163 0.904606 0.608136 0.026 Uiso 1 1 calc R U . . .
C40 C 0.3612(5) 0.5951(4) 0.66614(12) 0.0217(12) Uani 1 1 d . . . . .
H40 H 0.326211 0.556857 0.649498 0.026 Uiso 1 1 calc R U . . .
C18 C -0.0704(4) 0.7111(4) 0.68332(12) 0.0180(11) Uani 1 1 d . . . . .
C50 C 0.2621(6) 1.1051(5) 0.73481(13) 0.0252(13) Uani 1 1 d . . . . .
H50 H 0.230249 1.155819 0.747806 0.03 Uiso 1 1 calc R U . . .
C38 C 0.5335(5) 0.6407(5) 0.69779(13) 0.0238(12) Uani 1 1 d . . . . .
H38 H 0.616497 0.634006 0.70282 0.029 Uiso 1 1 calc R U . . .
C29 C -0.0936(5) 0.8688(4) 0.75841(13) 0.0236(12) Uani 1 1 d . . . . .
H29 H -0.024164 0.838961 0.767853 0.028 Uiso 1 1 calc R U . . .
C52 C 0.3760(5) 1.0586(5) 0.69073(13) 0.0233(12) Uani 1 1 d . . . . .
H52 H 0.42203 1.077833 0.673552 0.028 Uiso 1 1 calc R U . . .
C25 C -0.2073(5) 0.9188(5) 0.71268(15) 0.0300(14) Uani 1 1 d . . . . .
H25 H -0.215899 0.923072 0.6907 0.036 Uiso 1 1 calc R U . . .
C34 C 0.0937(5) 1.0728(4) 0.65642(14) 0.0231(12) Uani 1 1 d . . . . .
H34 H 0.09021 1.143954 0.659594 0.028 Uiso 1 1 calc R U . . .
C26 C -0.2964(5) 0.9565(5) 0.73120(16) 0.0337(15) Uani 1 1 d . . . . .
H26 H -0.365968 0.986533 0.721877 0.04 Uiso 1 1 calc R U . . .
C28 C -0.1839(6) 0.9067(5) 0.77688(15) 0.0323(15) Uani 1 1 d . . . . .
H28 H -0.17617 0.90238 0.79887 0.039 Uiso 1 1 calc R U . . .
C20 C -0.1222(6) 0.5348(5) 0.68189(14) 0.0284(14) Uani 1 1 d . . . . .
H20 H -0.1142 0.468467 0.690254 0.034 Uiso 1 1 calc R U . . .
C45 C 0.3482(7) 0.7403(5) 0.83174(14) 0.0379(16) Uani 1 1 d . . . . .
H45 H 0.368752 0.727485 0.852956 0.045 Uiso 1 1 calc R U . . .
C43 C 0.2194(6) 0.7103(5) 0.78707(14) 0.0320(14) Uani 1 1 d . . . . .
H43 H 0.152188 0.677116 0.777597 0.038 Uiso 1 1 calc R U . . .
C51 C 0.3295(5) 1.1326(4) 0.70984(13) 0.0236(12) Uani 1 1 d . . . . .
H51 H 0.344089 1.202124 0.705751 0.028 Uiso 1 1 calc R U . . .
C23 C -0.1454(5) 0.7285(5) 0.65734(14) 0.0263(12) Uani 1 1 d . . . . .
H23 H -0.15297 0.794749 0.648894 0.032 Uiso 1 1 calc R U . . .
C44 C 0.2509(8) 0.6916(6) 0.81794(16) 0.051(2) Uani 1 1 d . . . . .
H44 H 0.205407 0.645213 0.829615 0.061 Uiso 1 1 calc R U . . .
C21 C -0.1979(5) 0.5520(5) 0.65616(15) 0.0295(14) Uani 1 1 d . . . . .
H21 H -0.241987 0.497366 0.647065 0.035 Uiso 1 1 calc R U . . .
C22 C -0.2091(5) 0.6481(5) 0.64379(15) 0.0307(14) Uani 1 1 d . . . . .
H22 H -0.260282 0.659546 0.626079 0.037 Uiso 1 1 calc R U . . .
C27 C -0.2840(5) 0.9503(5) 0.76302(16) 0.0311(15) Uani 1 1 d . . . . .
H27 H -0.34516 0.976308 0.775572 0.037 Uiso 1 1 calc R U . . .
O17 O 0.9914(5) 0.6010(4) 0.36866(14) 0.0457(13) Uani 1 1 d . . . . .
H17A H 0.920465 0.620149 0.370742 0.069 Uiso 1 1 calc R U . . .
O11 O 0.4385(5) 0.3867(4) 0.40821(13) 0.0511(14) Uani 1 1 d D . . . .
O13 O -0.0104(3) 0.7216(3) 0.57755(9) 0.0199(8) Uani 1 1 d D . . . .
O12 O 0.6210(4) 0.2561(4) 0.40882(10) 0.0365(11) Uani 1 1 d D . . . .
C54 C 1.0569(12) 0.6787(9) 0.3565(4) 0.111(5) Uani 1 1 d . . . . .
H54A H 1.025916 0.694353 0.335488 0.166 Uiso 1 1 calc R U . . .
H54B H 1.141004 0.658248 0.355642 0.166 Uiso 1 1 calc R U . . .
H54C H 1.050494 0.738827 0.369676 0.166 Uiso 1 1 calc R U . . .
C55 C -0.4205(6) 0.8629(6) 0.64299(16) 0.0386(17) Uani 1 1 d . . . . .
H55A H -0.362227 0.907637 0.633438 0.058 Uiso 1 1 calc R U . . .
H55B H -0.400288 0.79215 0.638661 0.058 Uiso 1 1 calc R U . . .
H55C H -0.41874 0.873994 0.665496 0.058 Uiso 1 1 calc R U . . .
O18 O -0.5364(4) 0.8844(4) 0.63053(11) 0.0365(11) Uani 1 1 d D . . . .
O10 O 0.4645(4) 1.0383(3) 0.45092(10) 0.0194(8) Uani 1 1 d . . . . .
O16A O -0.1545(13) 0.4343(12) 0.5780(4) 0.036(3) Uani 0.5 1 d . . P C 1
O16B O -0.1995(12) 0.4171(12) 0.5819(4) 0.028(3) Uani 0.5 1 d . . P D 2
O14 O 0.0899(4) 0.6066(3) 0.62496(10) 0.0216(9) Uani 1 1 d . . . . .
H15A H -0.203(6) 0.551(2) 0.5621(12) 0.032 Uiso 1 1 d D U . . .
H15B H -0.231(6) 0.622(4) 0.5374(5) 0.032 Uiso 1 1 d D U . . .
H18 H -0.531(6) 0.952(2) 0.6253(16) 0.032 Uiso 1 1 d D U . . .
H10A H 0.520(7) 1.016(6) 0.4439(17) 0.032 Uiso 1 1 d . U . . .
H10B H 0.408(6) 1.055(5) 0.4375(16) 0.032 Uiso 1 1 d . U . . .
H14A H 0.059(6) 0.558(6) 0.6301(17) 0.032 Uiso 1 1 d . U . . .
H14B H 0.142(6) 0.590(5) 0.6129(17) 0.032 Uiso 1 1 d . U . . .
H13A H -0.077(4) 0.690(4) 0.5707(14) 0.032 Uiso 1 1 d D U . . .
H13B H 0.018(5) 0.685(5) 0.5942(13) 0.032 Uiso 1 1 d D U . . .
H11A H 0.355(2) 0.398(4) 0.4085(15) 0.032 Uiso 1 1 d D U . . .
H11B H 0.446(4) 0.323(3) 0.4198(11) 0.032 Uiso 1 1 d D U . . .
H12A H 0.557(2) 0.249(5) 0.3958(9) 0.032 Uiso 1 1 d D U . . .
H12B H 0.686(3) 0.266(5) 0.3971(11) 0.032 Uiso 1 1 d D U . . .



#----------------------------------------------------------------------------#
#                   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
Er1 O1 2.300(3) . ?
Er1 O6 2.305(3) . ?
Er1 O5 2.320(3) . ?
Er1 O7 2.347(3) . ?
Er1 O8 2.347(3) . ?
Er1 O3 2.362(3) . ?
Er1 O4 2.363(3) . ?
Er1 O2 2.368(4) . ?
Er1 N1 2.412(4) . ?
Mo1 C1 2.143(5) . ?
Mo1 C6 2.148(5) . ?
Mo1 C5 2.148(5) . ?
Mo1 C4 2.157(5) . ?
Mo1 C7 2.159(5) . ?
Mo1 C2 2.166(5) . ?
Mo1 C8 2.166(5) . ?
Mo1 C3 2.169(5) . ?
P2 N13 1.590(4) . ?
P2 C48 1.792(5) . ?
P2 C42 1.800(5) . ?
P2 C36 1.813(5) . ?
P1 N13 1.579(4) . ?
P1 C18 1.800(6) . ?
P1 C30 1.800(5) . ?
P1 C24 1.808(5) . ?
O4 N9 1.316(5) . ?
O5 N10 1.318(5) . ?
O8 C9 1.425(13) . ?
O6 N11 1.315(5) . ?
O9 N12 1.297(5) . ?
N11 C10 1.339(6) . ?
N11 C11 1.361(6) 3_666 ?
N1 C1 1.151(6) . ?
N10 C13 1.343(6) . ?
N10 C12 1.350(6) . ?
N9 C14 1.347(6) . ?
N9 C17 1.353(6) . ?
N12 C16 1.352(7) . ?
N12 C15 1.363(7) . ?
N7 C7 1.153(6) . ?
N4 C4 1.151(7) . ?
N8 C8 1.146(7) . ?
N6 C6 1.158(7) . ?
C12 C13 1.372(7) 3_566 ?
C10 C11 1.366(7) . ?
N5 C5 1.153(7) . ?
C17 C16 1.360(7) . ?
N3 C3 1.151(7) . ?
C15 C14 1.365(7) . ?
N2 C2 1.152(7) . ?
C30 C35 1.397(7) . ?
C30 C31 1.400(7) . ?
C36 C37 1.390(7) . ?
C36 C41 1.391(7) . ?
C47 C46 1.385(8) . ?
C47 C42 1.397(8) . ?
C42 C43 1.382(8) . ?
C41 C40 1.386(8) . ?
C33 C32 1.384(8) . ?
C33 C34 1.388(8) . ?
C24 C29 1.387(8) . ?
C24 C25 1.391(8) . ?
C39 C40 1.381(8) . ?
C39 C38 1.390(8) . ?
C49 C50 1.381(8) . ?
C49 C48 1.399(7) . ?
C46 C45 1.368(9) . ?
C31 C32 1.385(8) . ?
C48 C53 1.406(7) . ?
C37 C38 1.384(8) . ?
C53 C52 1.390(8) . ?
C35 C34 1.382(8) . ?
C19 C18 1.382(8) . ?
C19 C20 1.390(8) . ?
C18 C23 1.394(8) . ?
C50 C51 1.382(8) . ?
C29 C28 1.398(8) . ?
C52 C51 1.388(8) . ?
C25 C26 1.389(8) . ?
C26 C27 1.376(10) . ?
C28 C27 1.376(10) . ?
C20 C21 1.391(9) . ?
C45 C44 1.381(10) . ?
C43 C44 1.386(8) . ?
C23 C22 1.395(8) . ?
C21 C22 1.380(10) . ?
O17 C54 1.374(13) . ?
C55 O18 1.414(8) . ?

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
O1 Er1 O6 145.24(12) . . ?
O1 Er1 O5 139.36(12) . . ?
O6 Er1 O5 74.05(12) . . ?
O1 Er1 O7 87.01(13) . . ?
O6 Er1 O7 98.59(13) . . ?
O5 Er1 O7 72.83(12) . . ?
O1 Er1 O8 87.01(13) . . ?
O6 Er1 O8 98.59(13) . . ?
O5 Er1 O8 72.83(12) . . ?
O1 Er1 O3 107.47(13) . . ?
O6 Er1 O3 87.85(13) . . ?
O5 Er1 O3 75.29(12) . . ?
O7 Er1 O3 144.20(12) . . ?
O8 Er1 O3 144.20(12) . . ?
O1 Er1 O4 69.87(12) . . ?
O6 Er1 O4 144.89(12) . . ?
O5 Er1 O4 71.85(11) . . ?
O7 Er1 O4 79.20(12) . . ?
O8 Er1 O4 79.20(12) . . ?
O3 Er1 O4 75.74(12) . . ?
O1 Er1 O2 75.97(13) . . ?
O6 Er1 O2 80.24(13) . . ?
O5 Er1 O2 137.90(12) . . ?
O7 Er1 O2 144.84(12) . . ?
O8 Er1 O2 144.84(12) . . ?
O3 Er1 O2 70.92(12) . . ?
O4 Er1 O2 121.29(13) . . ?
O1 Er1 N1 74.12(13) . . ?
O6 Er1 N1 75.20(13) . . ?
O5 Er1 N1 128.19(13) . . ?
O7 Er1 N1 71.80(13) . . ?
O8 Er1 N1 71.80(13) . . ?
O3 Er1 N1 143.11(13) . . ?
O4 Er1 N1 134.39(12) . . ?
O2 Er1 N1 74.01(13) . . ?
C1 Mo1 C6 75.93(18) . . ?
C1 Mo1 C5 79.39(18) . . ?
C6 Mo1 C5 71.29(19) . . ?
C1 Mo1 C4 140.85(18) . . ?
C6 Mo1 C4 71.08(18) . . ?
C5 Mo1 C4 108.47(18) . . ?
C1 Mo1 C7 73.03(17) . . ?
C6 Mo1 C7 76.35(18) . . ?
C5 Mo1 C7 141.56(18) . . ?
C4 Mo1 C7 79.15(18) . . ?
C1 Mo1 C2 71.90(18) . . ?
C6 Mo1 C2 140.65(19) . . ?
C5 Mo1 C2 80.96(19) . . ?
C4 Mo1 C2 146.27(19) . . ?
C7 Mo1 C2 114.04(18) . . ?
C1 Mo1 C8 114.60(18) . . ?
C6 Mo1 C8 141.78(18) . . ?
C5 Mo1 C8 144.78(18) . . ?
C4 Mo1 C8 81.52(19) . . ?
C7 Mo1 C8 72.66(18) . . ?
C2 Mo1 C8 74.01(19) . . ?
C1 Mo1 C3 142.11(18) . . ?
C6 Mo1 C3 119.39(19) . . ?
C5 Mo1 C3 74.53(18) . . ?
C4 Mo1 C3 74.58(19) . . ?
C7 Mo1 C3 141.51(18) . . ?
C2 Mo1 C3 77.20(19) . . ?
C8 Mo1 C3 76.03(18) . . ?
N13 P2 C48 114.1(2) . . ?
N13 P2 C42 108.1(2) . . ?
C48 P2 C42 106.3(3) . . ?
N13 P2 C36 111.0(2) . . ?
C48 P2 C36 109.8(2) . . ?
C42 P2 C36 107.1(2) . . ?
N13 P1 C18 109.2(3) . . ?
N13 P1 C30 114.8(2) . . ?
C18 P1 C30 107.6(2) . . ?
N13 P1 C24 109.5(2) . . ?
C18 P1 C24 105.9(2) . . ?
C30 P1 C24 109.4(2) . . ?
N9 O4 Er1 128.2(3) . . ?
N10 O5 Er1 133.7(3) . . ?
C9 O8 Er1 131.0(7) . . ?
N11 O6 Er1 133.1(3) . . ?
O6 N11 C10 120.7(4) . . ?
O6 N11 C11 119.7(4) . 3_666 ?
C10 N11 C11 119.5(4) . 3_666 ?
C1 N1 Er1 176.5(4) . . ?
O5 N10 C13 121.1(4) . . ?
O5 N10 C12 118.2(4) . . ?
C13 N10 C12 120.6(4) . . ?
O4 N9 C14 120.8(4) . . ?
O4 N9 C17 119.2(4) . . ?
C14 N9 C17 120.0(4) . . ?
O9 N12 C16 120.8(4) . . ?
O9 N12 C15 120.3(4) . . ?
C16 N12 C15 118.8(4) . . ?
N1 C1 Mo1 179.1(4) . . ?
P1 N13 P2 136.4(3) . . ?
N10 C12 C13 119.2(5) . 3_566 ?
N11 C10 C11 120.5(5) . . ?
N11 C11 C10 120.0(5) 3_666 . ?
N6 C6 Mo1 178.9(5) . . ?
N9 C17 C16 120.1(5) . . ?
N7 C7 Mo1 178.3(4) . . ?
N4 C4 Mo1 176.2(5) . . ?
N10 C13 C12 120.2(4) . 3_566 ?
N5 C5 Mo1 175.9(5) . . ?
N12 C15 C14 120.5(5) . . ?
N9 C14 C15 119.9(5) . . ?
N8 C8 Mo1 178.1(4) . . ?
N3 C3 Mo1 177.0(4) . . ?
N2 C2 Mo1 177.5(5) . . ?
N12 C16 C17 120.7(5) . . ?
C35 C30 C31 119.9(5) . . ?
C35 C30 P1 121.4(4) . . ?
C31 C30 P1 118.2(4) . . ?
C37 C36 C41 119.9(5) . . ?
C37 C36 P2 120.8(4) . . ?
C41 C36 P2 119.3(4) . . ?
C46 C47 C42 120.5(5) . . ?
C43 C42 C47 119.4(5) . . ?
C43 C42 P2 120.1(4) . . ?
C47 C42 P2 120.5(4) . . ?
C40 C41 C36 119.6(5) . . ?
C32 C33 C34 120.0(5) . . ?
C29 C24 C25 119.6(5) . . ?
C29 C24 P1 119.9(4) . . ?
C25 C24 P1 120.3(4) . . ?
C40 C39 C38 119.9(5) . . ?
C50 C49 C48 120.6(5) . . ?
C45 C46 C47 119.3(6) . . ?
C32 C31 C30 119.3(5) . . ?
C49 C48 C53 119.0(5) . . ?
C49 C48 P2 118.6(4) . . ?
C53 C48 P2 122.4(4) . . ?
C38 C37 C36 120.1(5) . . ?
C52 C53 C48 119.8(5) . . ?
C34 C35 C30 120.0(5) . . ?
C18 C19 C20 119.8(6) . . ?
C33 C32 C31 120.8(5) . . ?
C39 C40 C41 120.6(5) . . ?
C19 C18 C23 120.2(5) . . ?
C19 C18 P1 119.6(4) . . ?
C23 C18 P1 120.1(5) . . ?
C49 C50 C51 120.2(6) . . ?
C37 C38 C39 119.9(5) . . ?
C24 C29 C28 120.0(6) . . ?
C51 C52 C53 120.4(5) . . ?
C26 C25 C24 120.0(6) . . ?
C35 C34 C33 120.1(5) . . ?
C27 C26 C25 120.0(6) . . ?
C27 C28 C29 119.6(6) . . ?
C19 C20 C21 120.2(6) . . ?
C46 C45 C44 120.9(6) . . ?
C42 C43 C44 119.8(6) . . ?
C50 C51 C52 120.1(5) . . ?
C18 C23 C22 119.7(6) . . ?
C45 C44 C43 120.0(7) . . ?
C22 C21 C20 120.1(6) . . ?
C21 C22 C23 119.9(6) . . ?
C26 C27 C28 120.7(6) . . ?


# END of CIF
