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

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2263516'
loop_
_audit_author_name
_audit_author_address
'Songsong BAO'
;Nanjing University
China
;
_audit_update_record             
;
2023-05-17 deposited with the CCDC.	2023-07-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C130 H114 Nd6 N6 O34 P9 [+ solvent]'
_chemical_formula_sum            'C130 H114 N6 Nd6 O34 P9'
_chemical_formula_weight         3448.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 '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 0.0060 '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'

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

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

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

_cell_length_a                   15.409(4)
_cell_length_b                   15.452(4)
_cell_length_c                   30.223(8)
_cell_angle_alpha                86.930(9)
_cell_angle_beta                 76.805(9)
_cell_angle_gamma                89.921(8)
_cell_volume                     6996(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9766
_cell_measurement_theta_min      2.153
_cell_measurement_theta_max      27.353

_exptl_crystal_description       block
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_F_000             3406
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.364
_shelx_estimated_absorpt_T_min   0.765
_shelx_estimated_absorpt_T_max   0.798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6260
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 with TXS'
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean 4K
_diffrn_reflns_number            62865
_diffrn_reflns_av_unetI/netI     0.0758
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.966
_diffrn_reflns_theta_max         27.521
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             31249
_reflns_number_gt                25077
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX 3'
_computing_cell_refinement       'APEX 3'
_computing_data_reduction        "'APEX 3"
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0327P)²+38.1037P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         31249
_refine_ls_number_parameters     1658
_refine_ls_number_restraints     68
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0529
_refine_ls_wR_factor_ref         0.1361
_refine_ls_wR_factor_gt          0.1260
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

# SQUEEZE RESULTS (Version = 211220)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.500 348 94 ' '
2 0.500 1.000 1.000 405 105 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.51163(2) 0.63881(2) 0.14354(2) 0.02392(7) Uani 1 1 d . . . . .
Nd2 Nd 0.46960(2) 0.39005(2) 0.24019(2) 0.02890(8) Uani 1 1 d D . . . .
Nd3 Nd 0.39828(2) 0.60122(2) 0.35962(2) 0.02256(7) Uani 1 1 d . . . . .
Nd4 Nd 0.44586(2) 0.84575(2) 0.24935(2) 0.02872(8) Uani 1 1 d D . . . .
Nd5 Nd 0.68326(2) 0.62455(2) 0.26348(2) 0.02764(8) Uani 1 1 d . . . . .
Nd6 Nd 0.22694(2) 0.61185(2) 0.25336(2) 0.02274(7) Uani 1 1 d . . . . .
P1 P 0.67038(10) 0.48015(10) 0.16903(6) 0.0264(3) Uani 1 1 d . . . . .
P2 P 0.34486(11) 0.47293(12) 0.15955(6) 0.0320(4) Uani 1 1 d . . . . .
P3 P 0.57146(12) 0.45008(11) 0.33836(6) 0.0335(4) Uani 1 1 d . . . . .
P4 P 0.26336(10) 0.43276(10) 0.32822(6) 0.0260(3) Uani 1 1 d . . . . .
P5 P 0.56173(11) 0.77296(10) 0.34116(6) 0.0296(3) Uani 1 1 d . . . . .
P6 P 0.24144(10) 0.75866(11) 0.33563(6) 0.0289(3) Uani 1 1 d . . . . .
P7 P 0.64700(11) 0.79738(11) 0.17290(6) 0.0311(3) Uani 1 1 d . . . . .
P8 P 0.32324(10) 0.78729(11) 0.16746(6) 0.0293(3) Uani 1 1 d . . . . .
P9 P 0.45569(9) 0.61854(9) 0.25160(5) 0.0205(3) Uani 1 1 d . . . . .
O1 O 0.6299(3) 0.5432(3) 0.13808(15) 0.0311(9) Uani 1 1 d . . . . .
O2 O 0.6076(3) 0.4048(3) 0.18855(16) 0.0333(10) Uani 1 1 d . . . . .
O3 O 0.7011(3) 0.5250(3) 0.20678(15) 0.0317(9) Uani 1 1 d . . . . .
O4 O 0.4171(3) 0.5301(4) 0.12901(17) 0.0469(13) Uani 1 1 d . . . . .
O5 O 0.3860(3) 0.3991(3) 0.18362(17) 0.0405(11) Uani 1 1 d . . . . .
O6 O 0.2795(3) 0.5251(3) 0.19372(16) 0.0391(11) Uani 1 1 d . . . . .
O7 O 0.5287(3) 0.4155(3) 0.30194(18) 0.0456(13) Uani 1 1 d . . . . .
O8 O 0.5032(3) 0.4980(3) 0.37336(17) 0.0437(12) Uani 1 1 d . . . . .
O9 O 0.6538(3) 0.5056(3) 0.31731(18) 0.0410(12) Uani 1 1 d . . . . .
O10 O 0.3307(3) 0.3871(3) 0.29248(16) 0.0340(10) Uani 1 1 d . . . . .
O11 O 0.3048(3) 0.4819(3) 0.36020(16) 0.0322(10) Uani 1 1 d . . . . .
O12 O 0.2020(3) 0.4922(3) 0.30640(17) 0.0337(10) Uani 1 1 d . . . . .
O13 O 0.4907(3) 0.7127(3) 0.37055(16) 0.0341(10) Uani 1 1 d . . . . .
O14 O 0.5247(3) 0.8294(3) 0.30578(16) 0.0345(10) Uani 1 1 d . . . . .
O15 O 0.6454(3) 0.7265(3) 0.31808(16) 0.0374(11) Uani 1 1 d . . . . .
O16 O 0.2734(4) 0.6972(3) 0.36950(17) 0.0472(13) Uani 1 1 d . . . . .
O17 O 0.3197(3) 0.8059(4) 0.30321(18) 0.0460(13) Uani 1 1 d . . . . .
O18 O 0.1827(3) 0.7113(3) 0.31051(16) 0.0326(10) Uani 1 1 d . . . . .
O19 O 0.6125(3) 0.7595(3) 0.13462(17) 0.0438(12) Uani 1 1 d . . . . .
O20 O 0.5821(3) 0.8640(3) 0.19617(17) 0.0362(10) Uani 1 1 d . . . . .
O21 O 0.6666(3) 0.7254(3) 0.20616(18) 0.0428(12) Uani 1 1 d . . . . .
O22 O 0.3947(3) 0.7354(3) 0.13733(16) 0.0350(10) Uani 1 1 d . . . . .
O23 O 0.3650(3) 0.8550(3) 0.19139(19) 0.0440(12) Uani 1 1 d . . . . .
O24 O 0.2548(3) 0.7318(3) 0.20118(15) 0.0347(10) Uani 1 1 d . . . . .
O25 O 0.4766(3) 0.5451(2) 0.21880(14) 0.0245(8) Uani 1 1 d . . . . .
O26 O 0.5180(3) 0.6186(3) 0.28435(14) 0.0273(9) Uani 1 1 d . . . . .
O27 O 0.3611(3) 0.6084(3) 0.28196(14) 0.0252(8) Uani 1 1 d . . . . .
O28 O 0.4632(3) 0.7024(3) 0.22073(14) 0.0272(9) Uani 1 1 d . . . . .
O29 O 0.5370(3) 0.6726(4) 0.06092(17) 0.0497(13) Uani 1 1 d . . . . .
O30 O 0.5035(9) 0.2478(6) 0.2663(5) 0.051(4) Uiso 0.5 1 d D . P A 1
C116 C 0.5207(7) 0.1921(7) 0.2920(4) 0.025(2) Uiso 0.5 1 d D . P A 1
H11R H 0.496058 0.204278 0.323584 0.030 Uiso 0.5 1 d R U P A 1
N2 N 0.5676(7) 0.1194(6) 0.2833(3) 0.023(2) Uiso 0.5 1 d D . P A 1
C117 C 0.6125(8) 0.0990(8) 0.2383(4) 0.033(3) Uiso 0.5 1 d D . P A 1
H11A H 0.642600 0.043311 0.239494 0.050 Uiso 0.5 1 calc R U P A 1
H11B H 0.569095 0.095342 0.219324 0.050 Uiso 0.5 1 calc R U P A 1
H11C H 0.656681 0.144487 0.225348 0.050 Uiso 0.5 1 calc R U P A 1
C118 C 0.5735(9) 0.0583(8) 0.3203(4) 0.032(3) Uiso 0.5 1 d D . P A 1
H11D H 0.609850 0.009080 0.308320 0.048 Uiso 0.5 1 calc R U P A 1
H11E H 0.601047 0.086777 0.341963 0.048 Uiso 0.5 1 calc R U P A 1
H11F H 0.513549 0.037735 0.335746 0.048 Uiso 0.5 1 calc R U P A 1
O30' O 0.5014(9) 0.2412(5) 0.2521(5) 0.048(3) Uiso 0.5 1 d D . P A 2
C131 C 0.5420(12) 0.1768(10) 0.2562(6) 0.065(5) Uiso 0.5 1 d D . P A 2
H13Q H 0.568301 0.152327 0.227341 0.078 Uiso 0.5 1 d R U P A 2
N2' N 0.5474(11) 0.1318(10) 0.2943(5) 0.053(4) Uiso 0.5 1 d D . P A 2
C132 C 0.5928(17) 0.0510(14) 0.2957(9) 0.105(9) Uiso 0.5 1 d D . P A 2
H13A H 0.587616 0.030394 0.327418 0.158 Uiso 0.5 1 calc R U P A 2
H13B H 0.565816 0.008154 0.279962 0.158 Uiso 0.5 1 calc R U P A 2
H13C H 0.655822 0.059152 0.280573 0.158 Uiso 0.5 1 calc R U P A 2
C133 C 0.4978(19) 0.1612(18) 0.3371(8) 0.129(11) Uiso 0.5 1 d D . P A 2
H13D H 0.508081 0.122165 0.361967 0.194 Uiso 0.5 1 calc R U P A 2
H13E H 0.517524 0.219982 0.341070 0.194 Uiso 0.5 1 calc R U P A 2
H13F H 0.434138 0.161520 0.337300 0.194 Uiso 0.5 1 calc R U P A 2
O31 O 0.3333(4) 0.5754(3) 0.44215(16) 0.0438(12) Uani 1 1 d . . . . .
O32 O 0.4211(9) 0.9974(5) 0.2550(4) 0.041(3) Uiso 0.5 1 d D . P B 1
C122 C 0.3792(8) 1.0636(8) 0.2531(4) 0.030(3) Uiso 0.5 1 d D . P B 1
H12Y H 0.395110 1.096907 0.224157 0.036 Uiso 0.5 1 d R U P B 1
N4 N 0.3279(10) 1.1035(8) 0.2838(5) 0.037(4) Uiso 0.5 1 d D . P B 1
C123 C 0.2838(11) 1.1866(9) 0.2789(6) 0.051(4) Uiso 0.5 1 d D . P B 1
H12A H 0.247953 1.201761 0.308539 0.077 Uiso 0.5 1 calc R U P B 1
H12B H 0.328958 1.231917 0.267240 0.077 Uiso 0.5 1 calc R U P B 1
H12C H 0.245063 1.181712 0.257488 0.077 Uiso 0.5 1 calc R U P B 1
C124 C 0.3129(12) 1.0698(11) 0.3319(5) 0.056(4) Uiso 0.5 1 d D . P B 1
H12D H 0.271716 1.107876 0.351368 0.083 Uiso 0.5 1 calc R U P B 1
H12E H 0.287225 1.011221 0.334860 0.083 Uiso 0.5 1 calc R U P B 1
H12F H 0.369794 1.068138 0.341191 0.083 Uiso 0.5 1 calc R U P B 1
O32' O 0.3938(11) 0.9905(6) 0.2610(6) 0.069(5) Uiso 0.5 1 d D . P B 2
C134 C 0.3470(15) 1.0270(13) 0.2921(7) 0.093(7) Uiso 0.5 1 d D . P B 2
H13R H 0.330800 0.994521 0.321251 0.112 Uiso 0.5 1 d R U P B 2
N4' N 0.3123(13) 1.1014(10) 0.2947(6) 0.060(6) Uiso 0.5 1 d D . P B 2
C135 C 0.3081(19) 1.1557(18) 0.2535(7) 0.109(9) Uiso 0.5 1 d D . P B 2
H13G H 0.264482 1.201803 0.261641 0.164 Uiso 0.5 1 calc R U P B 2
H13H H 0.290022 1.119757 0.231307 0.164 Uiso 0.5 1 calc R U P B 2
H13I H 0.366867 1.181592 0.240141 0.164 Uiso 0.5 1 calc R U P B 2
C136 C 0.265(2) 1.141(2) 0.3369(7) 0.131(11) Uiso 0.5 1 d D . P B 2
H13J H 0.244798 1.198718 0.329444 0.197 Uiso 0.5 1 calc R U P B 2
H13K H 0.213552 1.104434 0.351874 0.197 Uiso 0.5 1 calc R U P B 2
H13L H 0.305617 1.145253 0.357429 0.197 Uiso 0.5 1 calc R U P B 2
O33 O 0.8353(3) 0.6773(4) 0.2410(2) 0.0613(17) Uani 1 1 d . . . . .
O34 O 0.0768(3) 0.5894(3) 0.24901(18) 0.0429(12) Uani 1 1 d . . . . .
N1 N 0.5011(6) 0.7320(7) -0.0028(3) 0.090(3) Uani 1 1 d . U . . .
N3 N 0.2748(7) 0.5004(5) 0.5085(3) 0.087(3) Uani 1 1 d . U . . .
N5 N 0.9633(4) 0.7532(4) 0.2214(2) 0.0419(14) Uani 1 1 d . . . . .
N6 N -0.0106(4) 0.5152(4) 0.2131(2) 0.0412(14) Uani 1 1 d . . . . .
C1 C 0.7723(4) 0.4397(4) 0.1308(2) 0.0310(14) Uani 1 1 d . . . . .
C2 C 0.7895(5) 0.3514(5) 0.1225(3) 0.0399(16) Uani 1 1 d . . . . .
C3 C 0.7315(6) 0.2803(6) 0.1431(3) 0.064(2) Uani 1 1 d . . . . .
H3A H 0.676204 0.292384 0.163139 0.076 Uiso 1 1 calc R U . . .
C4 C 0.7529(8) 0.1975(6) 0.1349(4) 0.087(4) Uani 1 1 d . . . . .
H4A H 0.714977 0.152274 0.151102 0.104 Uiso 1 1 calc R U . . .
C5 C 0.8323(7) 0.1759(6) 0.1021(3) 0.066(3) Uani 1 1 d . . . . .
H5A H 0.845050 0.117491 0.094944 0.079 Uiso 1 1 calc R U . . .
C6 C 0.8870(6) 0.2393(6) 0.0823(3) 0.060(2) Uani 1 1 d . . . . .
H6A H 0.940476 0.224520 0.061631 0.072 Uiso 1 1 calc R U . . .
C7 C 0.8709(5) 0.3275(5) 0.0900(2) 0.0451(19) Uani 1 1 d . . . . .
C8 C 0.9289(5) 0.3910(6) 0.0684(2) 0.049(2) Uani 1 1 d . . . . .
H8A H 0.980195 0.374629 0.046632 0.058 Uiso 1 1 calc R U . . .
C9 C 0.9175(4) 0.4775(5) 0.0764(2) 0.0413(17) Uani 1 1 d . . . . .
C10 C 0.9820(5) 0.5414(6) 0.0549(2) 0.049(2) Uani 1 1 d . . . . .
H10A H 1.035087 0.523905 0.034733 0.059 Uiso 1 1 calc R U . . .
C11 C 0.9693(5) 0.6258(6) 0.0624(3) 0.052(2) Uani 1 1 d . . . . .
H11G H 1.012648 0.667307 0.046971 0.063 Uiso 1 1 calc R U . . .
C12 C 0.8909(5) 0.6536(5) 0.0934(3) 0.0440(17) Uani 1 1 d . . . . .
H12G H 0.882825 0.713298 0.098995 0.053 Uiso 1 1 calc R U . . .
C13 C 0.8270(4) 0.5932(5) 0.1152(2) 0.0384(16) Uani 1 1 d . . . . .
H13M H 0.775166 0.612620 0.135577 0.046 Uiso 1 1 calc R U . . .
C14 C 0.8361(4) 0.5022(5) 0.1081(2) 0.0331(14) Uani 1 1 d . . . . .
C15 C 0.2773(4) 0.4199(5) 0.1250(2) 0.0355(15) Uani 1 1 d . . . . .
C16 C 0.2054(4) 0.3669(4) 0.1501(3) 0.0396(16) Uani 1 1 d . . . . .
C17 C 0.1879(4) 0.3449(5) 0.1979(3) 0.0435(17) Uani 1 1 d . . . . .
H17A H 0.226599 0.367979 0.214812 0.052 Uiso 1 1 calc R U . . .
C18 C 0.1180(5) 0.2919(5) 0.2210(4) 0.060(2) Uani 1 1 d . . . . .
H18A H 0.109717 0.277892 0.252738 0.072 Uiso 1 1 calc R U . . .
C19 C 0.0586(6) 0.2589(6) 0.1958(4) 0.075(3) Uani 1 1 d . . . . .
H19A H 0.009572 0.223253 0.211072 0.090 Uiso 1 1 calc R U . . .
C20 C 0.0711(5) 0.2776(5) 0.1502(4) 0.062(3) Uani 1 1 d . . . . .
H20A H 0.030700 0.254243 0.134328 0.075 Uiso 1 1 calc R U . . .
C21 C 0.1430(5) 0.3312(5) 0.1256(3) 0.0465(19) Uani 1 1 d . . . . .
C22 C 0.1559(5) 0.3502(5) 0.0794(3) 0.051(2) Uani 1 1 d . . . . .
H22A H 0.113916 0.327740 0.064211 0.061 Uiso 1 1 calc R U . . .
C23 C 0.2263(5) 0.4003(6) 0.0537(3) 0.050(2) Uani 1 1 d . . . . .
C24 C 0.2362(6) 0.4190(7) 0.0058(3) 0.068(3) Uani 1 1 d . . . . .
H24A H 0.191729 0.399051 -0.008571 0.082 Uiso 1 1 calc R U . . .
C25 C 0.3064(7) 0.4638(9) -0.0192(3) 0.088(4) Uani 1 1 d . . . . .
H25A H 0.312228 0.474506 -0.051003 0.105 Uiso 1 1 calc R U . . .
C26 C 0.3723(6) 0.4953(8) 0.0025(3) 0.079(3) Uani 1 1 d . . . . .
H26A H 0.422998 0.525720 -0.015362 0.094 Uiso 1 1 calc R U . . .
C27 C 0.3642(5) 0.4827(6) 0.0485(3) 0.058(2) Uani 1 1 d . . . . .
H27A H 0.408846 0.505495 0.061845 0.070 Uiso 1 1 calc R U . . .
C28 C 0.2902(4) 0.4361(5) 0.0770(2) 0.0415(17) Uani 1 1 d . . . . .
C29 C 0.6159(4) 0.3553(4) 0.3658(2) 0.0340(15) Uani 1 1 d . . . . .
C30 C 0.5937(5) 0.3350(4) 0.4140(3) 0.0396(16) Uani 1 1 d . . . . .
C31 C 0.5426(6) 0.3874(5) 0.4468(3) 0.052(2) Uani 1 1 d . . . . .
H31A H 0.520602 0.440681 0.436809 0.062 Uiso 1 1 calc R U . . .
C32 C 0.5229(7) 0.3643(6) 0.4932(3) 0.064(2) Uani 1 1 d . . . . .
H32A H 0.490181 0.402663 0.514226 0.077 Uiso 1 1 calc R U . . .
C33 C 0.5521(7) 0.2828(6) 0.5094(3) 0.067(3) Uani 1 1 d . . . . .
H33A H 0.536175 0.265800 0.540860 0.080 Uiso 1 1 calc R U . . .
C34 C 0.6015(6) 0.2312(5) 0.4799(3) 0.056(2) Uani 1 1 d . . . . .
H34A H 0.620689 0.177359 0.490823 0.068 Uiso 1 1 calc R U . . .
C35 C 0.6270(5) 0.2549(4) 0.4314(3) 0.0452(19) Uani 1 1 d . . . . .
C36 C 0.6835(5) 0.2039(5) 0.4012(3) 0.052(2) Uani 1 1 d . . . . .
H36A H 0.705126 0.152305 0.413153 0.062 Uiso 1 1 calc R U . . .
C37 C 0.7106(5) 0.2231(5) 0.3546(3) 0.0464(19) Uani 1 1 d . . . . .
C38 C 0.7710(5) 0.1727(5) 0.3252(4) 0.061(3) Uani 1 1 d . . . . .
H38A H 0.793025 0.121356 0.337379 0.073 Uiso 1 1 calc R U . . .
C39 C 0.7996(6) 0.1942(5) 0.2800(4) 0.066(3) Uani 1 1 d . . . . .
H39A H 0.841505 0.158761 0.261213 0.079 Uiso 1 1 calc R U . . .
C40 C 0.7667(5) 0.2696(5) 0.2610(3) 0.054(2) Uani 1 1 d . . . . .
H40A H 0.785704 0.284047 0.229280 0.064 Uiso 1 1 calc R U . . .
C41 C 0.7074(4) 0.3220(5) 0.2880(3) 0.0423(17) Uani 1 1 d . . . . .
H41A H 0.686121 0.372435 0.274666 0.051 Uiso 1 1 calc R U . . .
C42 C 0.6771(4) 0.3019(4) 0.3360(3) 0.0375(16) Uani 1 1 d . . . . .
C43 C 0.1928(4) 0.3514(4) 0.3660(2) 0.0305(13) Uani 1 1 d . . . . .
C44 C 0.2277(5) 0.3067(4) 0.4007(3) 0.0377(15) Uani 1 1 d . . . . .
C45 C 0.3213(5) 0.3080(5) 0.4013(3) 0.0463(19) Uani 1 1 d . . . . .
H45A H 0.362196 0.338918 0.377419 0.056 Uiso 1 1 calc R U . . .
C46 C 0.3526(7) 0.2657(5) 0.4357(3) 0.062(2) Uani 1 1 d . . . . .
H46A H 0.414651 0.266687 0.434775 0.074 Uiso 1 1 calc R U . . .
C47 C 0.2925(8) 0.2200(5) 0.4728(4) 0.070(3) Uani 1 1 d . . . . .
H47A H 0.314337 0.193279 0.497123 0.083 Uiso 1 1 calc R U . . .
C48 C 0.2060(7) 0.2152(6) 0.4732(3) 0.065(3) Uani 1 1 d . . . . .
H48A H 0.167128 0.183705 0.497651 0.078 Uiso 1 1 calc R U . . .
C49 C 0.1697(6) 0.2559(5) 0.4379(3) 0.0452(18) Uani 1 1 d . . . . .
C50 C 0.0782(6) 0.2491(5) 0.4371(3) 0.057(2) Uani 1 1 d . . . . .
H50A H 0.038930 0.217965 0.461510 0.068 Uiso 1 1 calc R U . . .
C51 C 0.0441(5) 0.2865(5) 0.4019(3) 0.0493(19) Uani 1 1 d . . . . .
C52 C -0.0480(6) 0.2760(7) 0.4028(4) 0.072(3) Uani 1 1 d . . . . .
H52A H -0.085802 0.245288 0.427927 0.086 Uiso 1 1 calc R U . . .
C53 C -0.0823(6) 0.3088(7) 0.3686(4) 0.083(3) Uani 1 1 d . . . . .
H53A H -0.144126 0.302101 0.369900 0.100 Uiso 1 1 calc R U . . .
C54 C -0.0265(6) 0.3536(7) 0.3305(4) 0.077(3) Uani 1 1 d . . . . .
H54A H -0.050483 0.373309 0.305486 0.092 Uiso 1 1 calc R U . . .
C55 C 0.0613(5) 0.3688(6) 0.3292(3) 0.060(3) Uani 1 1 d . . . . .
H55A H 0.096835 0.400758 0.303717 0.072 Uiso 1 1 calc R U . . .
C56 C 0.1017(4) 0.3371(4) 0.3659(3) 0.0381(15) Uani 1 1 d . . . . .
C57 C 0.5921(5) 0.8480(4) 0.3803(2) 0.0346(15) Uani 1 1 d . . . . .
C58 C 0.6778(5) 0.8572(5) 0.3888(2) 0.0386(16) Uani 1 1 d . . . . .
C59 C 0.7519(5) 0.7998(6) 0.3731(3) 0.058(2) Uani 1 1 d . . . . .
H59A H 0.743434 0.751770 0.356182 0.070 Uiso 1 1 calc R U . . .
C60 C 0.8325(6) 0.8131(7) 0.3821(3) 0.071(3) Uani 1 1 d . . . . .
H60A H 0.879206 0.774210 0.371013 0.085 Uiso 1 1 calc R U . . .
C61 C 0.8497(7) 0.8822(7) 0.4070(3) 0.071(3) Uani 1 1 d . . . . .
H61A H 0.907849 0.891895 0.411525 0.085 Uiso 1 1 calc R U . . .
C62 C 0.7807(6) 0.9358(6) 0.4249(3) 0.061(3) Uani 1 1 d . . . . .
H62A H 0.791457 0.980993 0.443122 0.073 Uiso 1 1 calc R U . . .
C63 C 0.6937(5) 0.9257(5) 0.4170(2) 0.0433(19) Uani 1 1 d . . . . .
C64 C 0.6260(6) 0.9789(5) 0.4353(2) 0.050(2) Uani 1 1 d . . . . .
H64A H 0.638330 1.023692 0.453371 0.060 Uiso 1 1 calc R U . . .
C65 C 0.5400(5) 0.9715(4) 0.4290(2) 0.0416(17) Uani 1 1 d . . . . .
C66 C 0.4699(7) 1.0276(5) 0.4489(3) 0.055(2) Uani 1 1 d . . . . .
H66A H 0.482981 1.073374 0.466273 0.066 Uiso 1 1 calc R U . . .
C67 C 0.3855(6) 1.0180(5) 0.4440(3) 0.054(2) Uani 1 1 d . . . . .
H67A H 0.340083 1.056134 0.457724 0.065 Uiso 1 1 calc R U . . .
C68 C 0.3660(6) 0.9505(5) 0.4182(3) 0.0511(19) Uani 1 1 d . . . . .
H68A H 0.306556 0.942510 0.415183 0.061 Uiso 1 1 calc R U . . .
C69 C 0.4305(5) 0.8965(4) 0.3976(3) 0.0414(16) Uani 1 1 d . . . . .
H69A H 0.414932 0.852729 0.379790 0.050 Uiso 1 1 calc R U . . .
C70 C 0.5217(5) 0.9030(4) 0.4015(2) 0.0341(14) Uani 1 1 d . . . . .
C71 C 0.1726(4) 0.8441(4) 0.3655(2) 0.0325(14) Uani 1 1 d . . . . .
C72 C 0.1607(4) 0.8560(4) 0.4127(3) 0.0375(15) Uani 1 1 d . . . . .
C73 C 0.1935(5) 0.7972(5) 0.4442(2) 0.0422(16) Uani 1 1 d . . . . .
H73A H 0.221637 0.745221 0.433335 0.051 Uiso 1 1 calc R U . . .
C74 C 0.1850(6) 0.8143(5) 0.4894(3) 0.054(2) Uani 1 1 d . . . . .
H74A H 0.208168 0.774704 0.508800 0.064 Uiso 1 1 calc R U . . .
C75 C 0.1419(6) 0.8906(6) 0.5072(3) 0.062(3) Uani 1 1 d . . . . .
H75A H 0.135884 0.901669 0.538417 0.075 Uiso 1 1 calc R U . . .
C76 C 0.1099(6) 0.9468(6) 0.4798(3) 0.058(2) Uani 1 1 d . . . . .
H76A H 0.082594 0.998230 0.491932 0.070 Uiso 1 1 calc R U . . .
C77 C 0.1152(5) 0.9322(5) 0.4319(3) 0.0464(19) Uani 1 1 d . . . . .
C78 C 0.0811(5) 0.9926(5) 0.4050(3) 0.053(2) Uani 1 1 d . . . . .
H78A H 0.050630 1.041496 0.418558 0.064 Uiso 1 1 calc R U . . .
C79 C 0.0906(4) 0.9832(5) 0.3580(3) 0.0435(18) Uani 1 1 d . . . . .
C80 C 0.0557(6) 1.0472(6) 0.3310(5) 0.069(3) Uani 1 1 d . . . . .
H80A H 0.022828 1.094348 0.345043 0.083 Uiso 1 1 calc R U . . .
C81 C 0.0692(6) 1.0408(6) 0.2862(5) 0.071(3) Uani 1 1 d . . . . .
H81A H 0.047773 1.085026 0.268497 0.085 Uiso 1 1 calc R U . . .
C82 C 0.1157(6) 0.9680(5) 0.2638(4) 0.060(3) Uani 1 1 d . . . . .
H82A H 0.122875 0.963968 0.231870 0.072 Uiso 1 1 calc R U . . .
C83 C 0.1498(5) 0.9041(5) 0.2889(3) 0.0462(19) Uani 1 1 d . . . . .
H83A H 0.181342 0.857001 0.273925 0.055 Uiso 1 1 calc R U . . .
C84 C 0.1377(4) 0.9085(4) 0.3379(3) 0.0375(16) Uani 1 1 d . . . . .
C85 C 0.7518(4) 0.8572(4) 0.1506(3) 0.0346(15) Uani 1 1 d . . . . .
C86 C 0.7899(4) 0.8973(4) 0.1828(3) 0.0366(16) Uani 1 1 d . . . . .
C87 C 0.7509(5) 0.8930(4) 0.2312(3) 0.0421(17) Uani 1 1 d . . . . .
H87A H 0.696180 0.862245 0.242044 0.051 Uiso 1 1 calc R U . . .
C88 C 0.7883(5) 0.9306(5) 0.2620(3) 0.050(2) Uani 1 1 d . . . . .
H88A H 0.759427 0.925576 0.293329 0.060 Uiso 1 1 calc R U . . .
C89 C 0.8704(6) 0.9776(5) 0.2479(4) 0.058(2) Uani 1 1 d . . . . .
H89A H 0.897314 1.002872 0.269523 0.069 Uiso 1 1 calc R U . . .
C90 C 0.9091(5) 0.9854(5) 0.2026(4) 0.063(3) Uani 1 1 d . . . . .
H90A H 0.962277 1.019013 0.192993 0.076 Uiso 1 1 calc R U . . .
C91 C 0.8736(5) 0.9451(4) 0.1682(3) 0.048(2) Uani 1 1 d . . . . .
C92 C 0.9162(5) 0.9488(5) 0.1229(4) 0.056(2) Uani 1 1 d . . . . .
H92A H 0.970413 0.980952 0.113577 0.067 Uiso 1 1 calc R U . . .
C93 C 0.8841(5) 0.9084(5) 0.0905(3) 0.048(2) Uani 1 1 d . . . . .
C94 C 0.7985(4) 0.8617(5) 0.1037(3) 0.0451(19) Uani 1 1 d . . . . .
C95 C 0.7701(5) 0.8218(5) 0.0685(3) 0.0460(18) Uani 1 1 d . . . . .
H95A H 0.714719 0.791273 0.075757 0.055 Uiso 1 1 calc R U . . .
C96 C 0.8193(5) 0.8248(6) 0.0235(3) 0.056(2) Uani 1 1 d . . . . .
H96A H 0.797294 0.797541 0.000711 0.067 Uiso 1 1 calc R U . . .
C97 C 0.9036(6) 0.8696(7) 0.0122(3) 0.068(3) Uani 1 1 d . . . . .
H97A H 0.938168 0.871114 -0.018211 0.082 Uiso 1 1 calc R U . . .
C98 C 0.9336(5) 0.9089(7) 0.0436(3) 0.064(3) Uani 1 1 d . . . . .
H98A H 0.989416 0.938371 0.035156 0.077 Uiso 1 1 calc R U . . .
C99 C 0.2649(4) 0.8447(4) 0.1276(2) 0.0336(15) Uani 1 1 d . . . . .
C100 C 0.2392(4) 0.7924(5) 0.0947(2) 0.0402(17) Uani 1 1 d . . . . .
C101 C 0.2370(4) 0.7014(5) 0.0977(3) 0.0435(18) Uani 1 1 d . . . . .
H10B H 0.252757 0.672140 0.123184 0.052 Uiso 1 1 calc R U . . .
C102 C 0.2133(5) 0.6533(7) 0.0657(3) 0.061(2) Uani 1 1 d . . . . .
H10C H 0.212011 0.591790 0.069083 0.073 Uiso 1 1 calc R U . . .
C103 C 0.1902(6) 0.6969(9) 0.0268(3) 0.079(4) Uani 1 1 d . . . . .
H10D H 0.177287 0.663891 0.003433 0.094 Uiso 1 1 calc R U . . .
C104 C 0.1866(6) 0.7834(9) 0.0231(3) 0.081(4) Uani 1 1 d . . . . .
H10E H 0.170026 0.810680 -0.002579 0.097 Uiso 1 1 calc R U . . .
C105 C 0.2074(5) 0.8358(7) 0.0571(3) 0.059(3) Uani 1 1 d . . . . .
C106 C 0.2041(6) 0.9245(8) 0.0529(4) 0.079(4) Uani 1 1 d . . . . .
H10F H 0.188678 0.951632 0.026818 0.095 Uiso 1 1 calc R U . . .
C107 C 0.2232(6) 0.9755(7) 0.0863(4) 0.073(3) Uani 1 1 d . U . . .
C108 C 0.2162(9) 1.0679(9) 0.0818(5) 0.107(5) Uani 1 1 d . U . . .
H10G H 0.195802 1.093504 0.056759 0.128 Uiso 1 1 calc R U . . .
C109 C 0.2372(10) 1.1175(8) 0.1115(6) 0.117(5) Uani 1 1 d . U . . .
H10H H 0.235874 1.178679 0.106713 0.140 Uiso 1 1 calc R U . . .
C110 C 0.2621(8) 1.0808(6) 0.1507(5) 0.101(4) Uani 1 1 d . U . . .
H11H H 0.271188 1.117002 0.173690 0.121 Uiso 1 1 calc R U . . .
C111 C 0.2732(6) 0.9923(6) 0.1554(4) 0.069(3) Uani 1 1 d . U . . .
H11I H 0.294505 0.969140 0.180640 0.083 Uiso 1 1 calc R U . . .
C112 C 0.2543(5) 0.9362(5) 0.1244(3) 0.0493(19) Uani 1 1 d . U . . .
C113 C 0.4822(6) 0.6933(8) 0.0389(4) 0.076(3) Uani 1 1 d . U . . .
H11J H 0.421298 0.680836 0.052510 0.091 Uiso 1 1 calc R U . . .
C114 C 0.4297(12) 0.7539(15) -0.0267(6) 0.191(9) Uani 1 1 d . U . . .
H11K H 0.455864 0.781747 -0.056646 0.287 Uiso 1 1 calc R U . . .
H11L H 0.397960 0.700813 -0.030463 0.287 Uiso 1 1 calc R U . . .
H11M H 0.387774 0.793570 -0.008790 0.287 Uiso 1 1 calc R U . . .
C115 C 0.5897(7) 0.7539(8) -0.0262(4) 0.086(3) Uani 1 1 d . U . . .
H11N H 0.599551 0.736876 -0.057758 0.128 Uiso 1 1 calc R U . . .
H11O H 0.631749 0.723479 -0.011146 0.128 Uiso 1 1 calc R U . . .
H11P H 0.599009 0.816630 -0.026032 0.128 Uiso 1 1 calc R U . . .
C119 C 0.3202(7) 0.5077(6) 0.4657(3) 0.079(3) Uani 1 1 d . U . . .
H11Q H 0.344679 0.456365 0.452206 0.095 Uiso 1 1 calc R U . . .
C120 C 0.2777(14) 0.4203(9) 0.5394(6) 0.187(8) Uani 1 1 d . U . . .
H12H H 0.239331 0.428493 0.569477 0.280 Uiso 1 1 calc R U . . .
H12I H 0.256584 0.369901 0.526296 0.280 Uiso 1 1 calc R U . . .
H12J H 0.339090 0.410691 0.542258 0.280 Uiso 1 1 calc R U . . .
C121 C 0.2323(7) 0.5722(6) 0.5325(3) 0.066(2) Uani 1 1 d . U . . .
H12K H 0.202534 0.552325 0.563609 0.099 Uiso 1 1 calc R U . . .
H12L H 0.277187 0.616480 0.533545 0.099 Uiso 1 1 calc R U . . .
H12M H 0.188190 0.596934 0.516825 0.099 Uiso 1 1 calc R U . . .
C125 C 0.8973(5) 0.7104(5) 0.2120(3) 0.0462(19) Uani 1 1 d . . . . .
H12N H 0.897284 0.704482 0.180843 0.055 Uiso 1 1 calc R U . . .
C126 C 1.0379(5) 0.7858(6) 0.1846(3) 0.063(3) Uani 1 1 d . . . . .
H12O H 1.081142 0.816180 0.197716 0.095 Uiso 1 1 calc R U . . .
H12P H 1.067013 0.737039 0.167936 0.095 Uiso 1 1 calc R U . . .
H12Q H 1.015303 0.825923 0.163791 0.095 Uiso 1 1 calc R U . . .
C127 C 0.9653(6) 0.7682(6) 0.2683(3) 0.056(2) Uani 1 1 d . . . . .
H12R H 1.019246 0.801127 0.268883 0.084 Uiso 1 1 calc R U . . .
H12S H 0.912591 0.801048 0.282298 0.084 Uiso 1 1 calc R U . . .
H12T H 0.965247 0.712395 0.285354 0.084 Uiso 1 1 calc R U . . .
C128 C 0.0099(4) 0.5460(5) 0.2498(3) 0.0389(16) Uani 1 1 d . . . . .
H12U H -0.029936 0.533503 0.278443 0.047 Uiso 1 1 calc R U . . .
C129 C -0.0928(6) 0.4662(5) 0.2169(4) 0.063(3) Uani 1 1 d . . . . .
H12V H -0.096944 0.448800 0.186762 0.094 Uiso 1 1 calc R U . . .
H12W H -0.093069 0.414512 0.237179 0.094 Uiso 1 1 calc R U . . .
H12X H -0.143868 0.502463 0.229438 0.094 Uiso 1 1 calc R U . . .
C130 C 0.0464(6) 0.5349(6) 0.1675(3) 0.060(2) Uani 1 1 d . . . . .
H13N H 0.021330 0.507127 0.144735 0.090 Uiso 1 1 calc R U . . .
H13O H 0.049301 0.597791 0.160970 0.090 Uiso 1 1 calc R U . . .
H13P H 0.106483 0.512995 0.166461 0.090 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 O1 2.327(4) . ?
Nd1 O4 2.348(5) . ?
Nd1 O22 2.372(4) . ?
Nd1 O19 2.393(5) . ?
Nd1 O29 2.465(5) . ?
Nd1 O28 2.532(4) . ?
Nd1 O25 2.579(4) . ?
Nd2 O7 2.307(5) . ?
Nd2 O2 2.336(4) . ?
Nd2 O10 2.351(5) . ?
Nd2 O5 2.362(4) . ?
Nd2 O30' 2.376(8) . ?
Nd2 O30 2.394(8) . ?
Nd2 O25 2.444(4) . ?
Nd3 O13 2.321(4) . ?
Nd3 O11 2.338(4) . ?
Nd3 O8 2.358(5) . ?
Nd3 O16 2.402(5) . ?
Nd3 O31 2.477(5) . ?
Nd3 O27 2.537(4) . ?
Nd3 O26 2.582(4) . ?
Nd4 O17 2.293(5) . ?
Nd4 O14 2.312(4) . ?
Nd4 O20 2.341(5) . ?
Nd4 O23 2.369(5) . ?
Nd4 O32 2.383(7) . ?
Nd4 O32' 2.392(9) . ?
Nd4 O28 2.414(4) . ?
Nd5 O15 2.319(5) . ?
Nd5 O21 2.326(5) . ?
Nd5 O3 2.333(4) . ?
Nd5 O9 2.362(5) . ?
Nd5 O33 2.415(5) . ?
Nd5 O26 2.481(4) . ?
Nd6 O6 2.301(5) . ?
Nd6 O24 2.342(4) . ?
Nd6 O12 2.353(4) . ?
Nd6 O18 2.357(4) . ?
Nd6 O34 2.374(4) . ?
Nd6 O27 2.415(4) . ?
P1 O2 1.520(5) . ?
P1 O3 1.529(4) . ?
P1 O1 1.542(4) . ?
P1 C1 1.853(6) . ?
P2 O4 1.522(5) . ?
P2 O6 1.530(5) . ?
P2 O5 1.534(5) . ?
P2 C15 1.853(6) . ?
P3 O7 1.525(5) . ?
P3 O9 1.525(5) . ?
P3 O8 1.532(5) . ?
P3 C29 1.852(6) . ?
P4 O11 1.510(4) . ?
P4 O10 1.520(5) . ?
P4 O12 1.546(4) . ?
P4 C43 1.831(6) . ?
P5 O15 1.519(5) . ?
P5 O13 1.525(5) . ?
P5 O14 1.551(5) . ?
P5 C57 1.835(6) . ?
P6 O18 1.518(4) . ?
P6 O16 1.522(5) . ?
P6 O17 1.528(5) . ?
P6 C71 1.836(7) . ?
P7 O20 1.519(5) . ?
P7 O19 1.523(5) . ?
P7 O21 1.535(5) . ?
P7 C85 1.833(6) . ?
P8 O22 1.518(5) . ?
P8 O24 1.518(5) . ?
P8 O23 1.525(5) . ?
P8 C99 1.850(6) . ?
P9 O26 1.528(4) . ?
P9 O25 1.532(4) . ?
P9 O27 1.538(4) . ?
P9 O28 1.544(4) . ?
O29 C113 1.222(10) . ?
O30 C116 1.196(12) . ?
C116 N2 1.341(12) . ?
C116 H11R 0.9723 . ?
N2 C117 1.428(10) . ?
N2 C118 1.442(10) . ?
C117 H11A 0.9800 . ?
C117 H11B 0.9800 . ?
C117 H11C 0.9800 . ?
C118 H11D 0.9800 . ?
C118 H11E 0.9800 . ?
C118 H11F 0.9800 . ?
O30' C131 1.191(13) . ?
C131 N2' 1.332(13) . ?
C131 H13Q 0.9711 . ?
N2' C132 1.434(11) . ?
N2' C133 1.438(11) . ?
C132 H13A 0.9800 . ?
C132 H13B 0.9800 . ?
C132 H13C 0.9800 . ?
C133 H13D 0.9800 . ?
C133 H13E 0.9800 . ?
C133 H13F 0.9800 . ?
O31 C119 1.224(10) . ?
O32 C122 1.215(13) . ?
C122 N4 1.261(15) . ?
C122 H12Y 0.9715 . ?
N4 C123 1.469(12) . ?
N4 C124 1.484(12) . ?
C123 H12A 0.9800 . ?
C123 H12B 0.9800 . ?
C123 H12C 0.9800 . ?
C124 H12D 0.9800 . ?
C124 H12E 0.9800 . ?
C124 H12F 0.9800 . ?
O32' C134 1.212(15) . ?
C134 N4' 1.266(16) . ?
C134 H13R 0.9715 . ?
N4' C136 1.477(13) . ?
N4' C135 1.479(12) . ?
C135 H13G 0.9800 . ?
C135 H13H 0.9800 . ?
C135 H13I 0.9800 . ?
C136 H13J 0.9800 . ?
C136 H13K 0.9800 . ?
C136 H13L 0.9800 . ?
O33 C125 1.232(10) . ?
O34 C128 1.227(8) . ?
N1 C113 1.335(12) . ?
N1 C115 1.420(12) . ?
N1 C114 1.478(16) . ?
N3 C119 1.322(11) . ?
N3 C121 1.433(11) . ?
N3 C120 1.516(15) . ?
N5 C125 1.306(9) . ?
N5 C127 1.455(11) . ?
N5 C126 1.473(10) . ?
N6 C128 1.333(9) . ?
N6 C129 1.455(9) . ?
N6 C130 1.471(11) . ?
C1 C14 1.413(9) . ?
C1 C2 1.415(9) . ?
C2 C3 1.439(12) . ?
C2 C7 1.466(10) . ?
C3 C4 1.344(12) . ?
C3 H3A 0.9500 . ?
C4 C5 1.439(14) . ?
C4 H4A 0.9500 . ?
C5 C6 1.317(14) . ?
C5 H5A 0.9500 . ?
C6 C7 1.407(11) . ?
C6 H6A 0.9500 . ?
C7 C8 1.362(12) . ?
C8 C9 1.375(11) . ?
C8 H8A 0.9500 . ?
C9 C10 1.422(11) . ?
C9 C14 1.457(9) . ?
C10 C11 1.342(12) . ?
C10 H10A 0.9500 . ?
C11 C12 1.430(11) . ?
C11 H11G 0.9500 . ?
C12 C13 1.385(10) . ?
C12 H12G 0.9500 . ?
C13 C14 1.435(10) . ?
C13 H13M 0.9500 . ?
C15 C16 1.423(10) . ?
C15 C28 1.427(10) . ?
C16 C17 1.430(11) . ?
C16 C21 1.466(9) . ?
C17 C18 1.385(11) . ?
C17 H17A 0.9500 . ?
C18 C19 1.428(13) . ?
C18 H18A 0.9500 . ?
C19 C20 1.364(15) . ?
C19 H19A 0.9500 . ?
C20 C21 1.423(11) . ?
C20 H20A 0.9500 . ?
C21 C22 1.380(12) . ?
C22 C23 1.391(12) . ?
C22 H22A 0.9500 . ?
C23 C24 1.434(12) . ?
C23 C28 1.461(9) . ?
C24 C25 1.339(15) . ?
C24 H24A 0.9500 . ?
C25 C26 1.429(13) . ?
C25 H25A 0.9500 . ?
C26 C27 1.371(11) . ?
C26 H26A 0.9500 . ?
C27 C28 1.431(11) . ?
C27 H27A 0.9500 . ?
C29 C30 1.436(10) . ?
C29 C42 1.438(10) . ?
C30 C31 1.410(11) . ?
C30 C35 1.457(9) . ?
C31 C32 1.393(11) . ?
C31 H31A 0.9500 . ?
C32 C33 1.435(12) . ?
C32 H32A 0.9500 . ?
C33 C34 1.333(14) . ?
C33 H33A 0.9500 . ?
C34 C35 1.454(12) . ?
C34 H34A 0.9500 . ?
C35 C36 1.387(12) . ?
C36 C37 1.390(12) . ?
C36 H36A 0.9500 . ?
C37 C38 1.399(12) . ?
C37 C42 1.456(10) . ?
C38 C39 1.361(14) . ?
C38 H38A 0.9500 . ?
C39 C40 1.417(12) . ?
C39 H39A 0.9500 . ?
C40 C41 1.372(11) . ?
C40 H40A 0.9500 . ?
C41 C42 1.437(11) . ?
C41 H41A 0.9500 . ?
C43 C56 1.422(8) . ?
C43 C44 1.427(9) . ?
C44 C45 1.448(10) . ?
C44 C49 1.459(10) . ?
C45 C46 1.376(10) . ?
C45 H45A 0.9500 . ?
C46 C47 1.435(14) . ?
C46 H46A 0.9500 . ?
C47 C48 1.334(13) . ?
C47 H47A 0.9500 . ?
C48 C49 1.430(11) . ?
C48 H48A 0.9500 . ?
C49 C50 1.419(12) . ?
C50 C51 1.388(12) . ?
C50 H50A 0.9500 . ?
C51 C52 1.424(12) . ?
C51 C56 1.433(10) . ?
C52 C53 1.340(14) . ?
C52 H52A 0.9500 . ?
C53 C54 1.418(15) . ?
C53 H53A 0.9500 . ?
C54 C55 1.364(11) . ?
C54 H54A 0.9500 . ?
C55 C56 1.455(11) . ?
C55 H55A 0.9500 . ?
C57 C58 1.410(9) . ?
C57 C70 1.430(10) . ?
C58 C63 1.450(9) . ?
C58 C59 1.453(11) . ?
C59 C60 1.347(11) . ?
C59 H59A 0.9500 . ?
C60 C61 1.399(14) . ?
C60 H60A 0.9500 . ?
C61 C62 1.374(14) . ?
C61 H61A 0.9500 . ?
C62 C63 1.425(11) . ?
C62 H62A 0.9500 . ?
C63 C64 1.362(12) . ?
C64 C65 1.385(11) . ?
C64 H64A 0.9500 . ?
C65 C66 1.428(12) . ?
C65 C70 1.447(8) . ?
C66 C67 1.351(12) . ?
C66 H66A 0.9500 . ?
C67 C68 1.408(11) . ?
C67 H67A 0.9500 . ?
C68 C69 1.357(11) . ?
C68 H68A 0.9500 . ?
C69 C70 1.442(10) . ?
C69 H69A 0.9500 . ?
C71 C72 1.418(10) . ?
C71 C84 1.447(9) . ?
C72 C77 1.449(9) . ?
C72 C73 1.454(10) . ?
C73 C74 1.383(10) . ?
C73 H73A 0.9500 . ?
C74 C75 1.422(12) . ?
C74 H74A 0.9500 . ?
C75 C76 1.340(13) . ?
C75 H75A 0.9500 . ?
C76 C77 1.461(12) . ?
C76 H76A 0.9500 . ?
C77 C78 1.385(12) . ?
C78 C79 1.410(12) . ?
C78 H78A 0.9500 . ?
C79 C80 1.430(12) . ?
C79 C84 1.449(10) . ?
C80 C81 1.331(15) . ?
C80 H80A 0.9500 . ?
C81 C82 1.447(15) . ?
C81 H81A 0.9500 . ?
C82 C83 1.389(10) . ?
C82 H82A 0.9500 . ?
C83 C84 1.455(11) . ?
C83 H83A 0.9500 . ?
C85 C86 1.414(10) . ?
C85 C94 1.434(11) . ?
C86 C87 1.448(11) . ?
C86 C91 1.454(9) . ?
C87 C88 1.355(10) . ?
C87 H87A 0.9500 . ?
C88 C89 1.425(11) . ?
C88 H88A 0.9500 . ?
C89 C90 1.363(14) . ?
C89 H89A 0.9500 . ?
C90 C91 1.448(13) . ?
C90 H90A 0.9500 . ?
C91 C92 1.374(13) . ?
C92 C93 1.370(13) . ?
C92 H92A 0.9500 . ?
C93 C98 1.448(12) . ?
C93 C94 1.467(9) . ?
C94 C95 1.410(12) . ?
C95 C96 1.396(11) . ?
C95 H95A 0.9500 . ?
C96 C97 1.435(12) . ?
C96 H96A 0.9500 . ?
C97 C98 1.322(15) . ?
C97 H97A 0.9500 . ?
C98 H98A 0.9500 . ?
C99 C112 1.425(10) . ?
C99 C100 1.438(10) . ?
C100 C101 1.403(11) . ?
C100 C105 1.467(9) . ?
C101 C102 1.365(11) . ?
C101 H10B 0.9500 . ?
C102 C103 1.439(13) . ?
C102 H10C 0.9500 . ?
C103 C104 1.337(16) . ?
C103 H10D 0.9500 . ?
C104 C105 1.433(15) . ?
C104 H10E 0.9500 . ?
C105 C106 1.371(15) . ?
C106 C107 1.395(16) . ?
C106 H10F 0.9500 . ?
C107 C108 1.433(16) . ?
C107 C112 1.451(11) . ?
C108 C109 1.31(2) . ?
C108 H10G 0.9500 . ?
C109 C110 1.417(19) . ?
C109 H10H 0.9500 . ?
C110 C111 1.381(12) . ?
C110 H11H 0.9500 . ?
C111 C112 1.388(14) . ?
C111 H11I 0.9500 . ?
C113 H11J 0.9500 . ?
C114 H11K 0.9800 . ?
C114 H11L 0.9800 . ?
C114 H11M 0.9800 . ?
C115 H11N 0.9800 . ?
C115 H11O 0.9800 . ?
C115 H11P 0.9800 . ?
C119 H11Q 0.9500 . ?
C120 H12H 0.9800 . ?
C120 H12I 0.9800 . ?
C120 H12J 0.9800 . ?
C121 H12K 0.9800 . ?
C121 H12L 0.9800 . ?
C121 H12M 0.9800 . ?
C125 H12N 0.9500 . ?
C126 H12O 0.9800 . ?
C126 H12P 0.9800 . ?
C126 H12Q 0.9800 . ?
C127 H12R 0.9800 . ?
C127 H12S 0.9800 . ?
C127 H12T 0.9800 . ?
C128 H12U 0.9500 . ?
C129 H12V 0.9800 . ?
C129 H12W 0.9800 . ?
C129 H12X 0.9800 . ?
C130 H13N 0.9800 . ?
C130 H13O 0.9800 . ?
C130 H13P 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Nd1 O4 91.89(18) . . ?
O1 Nd1 O22 171.58(16) . . ?
O4 Nd1 O22 85.60(18) . . ?
O1 Nd1 O19 90.44(17) . . ?
O4 Nd1 O19 162.88(17) . . ?
O22 Nd1 O19 89.65(17) . . ?
O1 Nd1 O29 95.06(17) . . ?
O4 Nd1 O29 83.53(18) . . ?
O22 Nd1 O29 76.68(17) . . ?
O19 Nd1 O29 79.36(18) . . ?
O1 Nd1 O28 113.89(14) . . ?
O4 Nd1 O28 115.10(15) . . ?
O22 Nd1 O28 74.38(14) . . ?
O19 Nd1 O28 79.19(15) . . ?
O29 Nd1 O28 143.81(17) . . ?
O1 Nd1 O25 74.77(14) . . ?
O4 Nd1 O25 77.10(15) . . ?
O22 Nd1 O25 112.36(15) . . ?
O19 Nd1 O25 119.81(15) . . ?
O29 Nd1 O25 157.66(16) . . ?
O28 Nd1 O25 57.05(13) . . ?
O7 Nd2 O2 93.33(18) . . ?
O7 Nd2 O10 85.50(18) . . ?
O2 Nd2 O10 175.52(16) . . ?
O7 Nd2 O5 163.89(18) . . ?
O2 Nd2 O5 94.60(17) . . ?
O10 Nd2 O5 85.51(17) . . ?
O7 Nd2 O30' 87.2(4) . . ?
O2 Nd2 O30' 88.5(3) . . ?
O10 Nd2 O30' 95.8(3) . . ?
O5 Nd2 O30' 107.0(4) . . ?
O7 Nd2 O30 76.7(4) . . ?
O2 Nd2 O30 92.4(4) . . ?
O10 Nd2 O30 91.5(4) . . ?
O5 Nd2 O30 116.9(4) . . ?
O7 Nd2 O25 90.28(16) . . ?
O2 Nd2 O25 77.57(15) . . ?
O10 Nd2 O25 98.09(14) . . ?
O5 Nd2 O25 77.80(15) . . ?
O30' Nd2 O25 165.7(3) . . ?
O30 Nd2 O25 163.2(3) . . ?
O13 Nd3 O11 171.17(16) . . ?
O13 Nd3 O8 90.44(17) . . ?
O11 Nd3 O8 85.34(17) . . ?
O13 Nd3 O16 90.82(18) . . ?
O11 Nd3 O16 90.95(18) . . ?
O8 Nd3 O16 162.81(18) . . ?
O13 Nd3 O31 93.32(16) . . ?
O11 Nd3 O31 78.52(16) . . ?
O8 Nd3 O31 83.53(18) . . ?
O16 Nd3 O31 79.28(17) . . ?
O13 Nd3 O27 114.29(15) . . ?
O11 Nd3 O27 74.53(14) . . ?
O8 Nd3 O27 117.85(15) . . ?
O16 Nd3 O27 76.99(14) . . ?
O31 Nd3 O27 143.46(15) . . ?
O13 Nd3 O26 75.15(14) . . ?
O11 Nd3 O26 111.53(14) . . ?
O8 Nd3 O26 79.20(16) . . ?
O16 Nd3 O26 117.64(16) . . ?
O31 Nd3 O26 159.05(15) . . ?
O27 Nd3 O26 56.93(12) . . ?
O17 Nd4 O14 87.98(17) . . ?
O17 Nd4 O20 170.94(18) . . ?
O14 Nd4 O20 88.35(16) . . ?
O17 Nd4 O23 91.40(19) . . ?
O14 Nd4 O23 177.18(16) . . ?
O20 Nd4 O23 91.87(18) . . ?
O17 Nd4 O32 94.7(4) . . ?
O14 Nd4 O32 96.8(3) . . ?
O20 Nd4 O32 94.0(3) . . ?
O23 Nd4 O32 86.0(3) . . ?
O17 Nd4 O32' 85.0(4) . . ?
O14 Nd4 O32' 99.9(4) . . ?
O20 Nd4 O32' 103.8(4) . . ?
O23 Nd4 O32' 82.8(4) . . ?
O17 Nd4 O28 92.49(16) . . ?
O14 Nd4 O28 99.48(14) . . ?
O20 Nd4 O28 79.96(15) . . ?
O23 Nd4 O28 77.80(15) . . ?
O32 Nd4 O28 162.4(3) . . ?
O32' Nd4 O28 160.3(4) . . ?
O15 Nd5 O21 91.39(18) . . ?
O15 Nd5 O3 171.87(15) . . ?
O21 Nd5 O3 84.78(17) . . ?
O15 Nd5 O9 93.75(18) . . ?
O21 Nd5 O9 160.50(16) . . ?
O3 Nd5 O9 87.62(17) . . ?
O15 Nd5 O33 92.15(18) . . ?
O21 Nd5 O33 81.5(2) . . ?
O3 Nd5 O33 94.36(18) . . ?
O9 Nd5 O33 117.08(19) . . ?
O15 Nd5 O26 76.16(14) . . ?
O21 Nd5 O26 85.60(15) . . ?
O3 Nd5 O26 96.36(14) . . ?
O9 Nd5 O26 77.42(15) . . ?
O33 Nd5 O26 162.35(17) . . ?
O6 Nd6 O24 88.16(17) . . ?
O6 Nd6 O12 92.17(18) . . ?
O24 Nd6 O12 178.62(15) . . ?
O6 Nd6 O18 174.42(16) . . ?
O24 Nd6 O18 87.02(16) . . ?
O12 Nd6 O18 92.57(17) . . ?
O6 Nd6 O34 92.08(17) . . ?
O24 Nd6 O34 96.18(17) . . ?
O12 Nd6 O34 85.15(16) . . ?
O18 Nd6 O34 91.25(16) . . ?
O6 Nd6 O27 95.83(15) . . ?
O24 Nd6 O27 101.60(15) . . ?
O12 Nd6 O27 77.03(13) . . ?
O18 Nd6 O27 82.39(14) . . ?
O34 Nd6 O27 160.73(16) . . ?
O2 P1 O3 111.0(3) . . ?
O2 P1 O1 111.8(2) . . ?
O3 P1 O1 113.1(3) . . ?
O2 P1 C1 109.8(3) . . ?
O3 P1 C1 106.5(3) . . ?
O1 P1 C1 104.3(3) . . ?
O4 P2 O6 112.2(3) . . ?
O4 P2 O5 110.9(3) . . ?
O6 P2 O5 111.3(3) . . ?
O4 P2 C15 110.3(3) . . ?
O6 P2 C15 106.1(3) . . ?
O5 P2 C15 105.8(3) . . ?
O7 P3 O9 111.5(3) . . ?
O7 P3 O8 111.0(3) . . ?
O9 P3 O8 112.4(3) . . ?
O7 P3 C29 106.7(3) . . ?
O9 P3 C29 104.1(3) . . ?
O8 P3 C29 110.9(3) . . ?
O11 P4 O10 113.8(3) . . ?
O11 P4 O12 110.8(3) . . ?
O10 P4 O12 111.6(3) . . ?
O11 P4 C43 103.4(3) . . ?
O10 P4 C43 109.0(3) . . ?
O12 P4 C43 107.8(3) . . ?
O15 P5 O13 113.6(3) . . ?
O15 P5 O14 110.6(3) . . ?
O13 P5 O14 112.1(3) . . ?
O15 P5 C57 108.2(3) . . ?
O13 P5 C57 105.5(3) . . ?
O14 P5 C57 106.4(3) . . ?
O18 P6 O16 111.0(3) . . ?
O18 P6 O17 112.4(3) . . ?
O16 P6 O17 111.2(3) . . ?
O18 P6 C71 106.3(3) . . ?
O16 P6 C71 110.3(3) . . ?
O17 P6 C71 105.4(3) . . ?
O20 P7 O19 110.0(3) . . ?
O20 P7 O21 112.9(3) . . ?
O19 P7 O21 111.0(3) . . ?
O20 P7 C85 105.1(3) . . ?
O19 P7 C85 111.1(3) . . ?
O21 P7 C85 106.7(3) . . ?
O22 P8 O24 113.7(3) . . ?
O22 P8 O23 110.8(3) . . ?
O24 P8 O23 111.3(3) . . ?
O22 P8 C99 104.6(3) . . ?
O24 P8 C99 107.8(3) . . ?
O23 P8 C99 108.2(3) . . ?
O26 P9 O25 112.1(2) . . ?
O26 P9 O27 105.5(2) . . ?
O25 P9 O27 111.1(2) . . ?
O26 P9 O28 112.9(2) . . ?
O25 P9 O28 105.1(2) . . ?
O27 P9 O28 110.3(2) . . ?
P1 O1 Nd1 139.2(3) . . ?
P1 O2 Nd2 135.0(3) . . ?
P1 O3 Nd5 152.5(3) . . ?
P2 O4 Nd1 133.2(3) . . ?
P2 O5 Nd2 135.1(3) . . ?
P2 O6 Nd6 159.7(3) . . ?
P3 O7 Nd2 168.8(3) . . ?
P3 O8 Nd3 127.9(3) . . ?
P3 O9 Nd5 134.3(3) . . ?
P4 O10 Nd2 148.6(3) . . ?
P4 O11 Nd3 140.3(3) . . ?
P4 O12 Nd6 134.2(2) . . ?
P5 O13 Nd3 137.3(3) . . ?
P5 O14 Nd4 151.8(3) . . ?
P5 O15 Nd5 137.0(2) . . ?
P6 O16 Nd3 131.0(3) . . ?
P6 O17 Nd4 166.9(3) . . ?
P6 O18 Nd6 127.7(2) . . ?
P7 O19 Nd1 125.1(3) . . ?
P7 O20 Nd4 130.5(3) . . ?
P7 O21 Nd5 172.9(3) . . ?
P8 O22 Nd1 139.6(3) . . ?
P8 O23 Nd4 133.2(3) . . ?
P8 O24 Nd6 147.6(3) . . ?
P9 O25 Nd2 126.0(2) . . ?
P9 O25 Nd1 98.11(19) . . ?
Nd2 O25 Nd1 135.85(17) . . ?
P9 O26 Nd5 126.6(2) . . ?
P9 O26 Nd3 98.00(19) . . ?
Nd5 O26 Nd3 135.24(16) . . ?
P9 O27 Nd6 124.0(2) . . ?
P9 O27 Nd3 99.57(18) . . ?
Nd6 O27 Nd3 136.28(17) . . ?
P9 O28 Nd4 123.6(2) . . ?
P9 O28 Nd1 99.7(2) . . ?
Nd4 O28 Nd1 136.37(17) . . ?
C113 O29 Nd1 128.1(6) . . ?
C116 O30 Nd2 157.8(11) . . ?
O30 C116 N2 130.0(12) . . ?
O30 C116 H11R 111.9 . . ?
N2 C116 H11R 118.1 . . ?
C116 N2 C117 122.5(9) . . ?
C116 N2 C118 119.6(10) . . ?
C117 N2 C118 117.9(9) . . ?
N2 C117 H11A 109.5 . . ?
N2 C117 H11B 109.5 . . ?
H11A C117 H11B 109.5 . . ?
N2 C117 H11C 109.5 . . ?
H11A C117 H11C 109.5 . . ?
H11B C117 H11C 109.5 . . ?
N2 C118 H11D 109.5 . . ?
N2 C118 H11E 109.5 . . ?
H11D C118 H11E 109.5 . . ?
N2 C118 H11F 109.5 . . ?
H11D C118 H11F 109.5 . . ?
H11E C118 H11F 109.5 . . ?
C131 O30' Nd2 160.5(13) . . ?
O30' C131 N2' 128.5(18) . . ?
O30' C131 H13Q 112.9 . . ?
N2' C131 H13Q 118.2 . . ?
C131 N2' C132 124.4(16) . . ?
C131 N2' C133 118.5(17) . . ?
C132 N2' C133 116.9(12) . . ?
N2' C132 H13A 109.5 . . ?
N2' C132 H13B 109.5 . . ?
H13A C132 H13B 109.5 . . ?
N2' C132 H13C 109.5 . . ?
H13A C132 H13C 109.5 . . ?
H13B C132 H13C 109.5 . . ?
N2' C133 H13D 109.5 . . ?
N2' C133 H13E 109.5 . . ?
H13D C133 H13E 109.5 . . ?
N2' C133 H13F 109.5 . . ?
H13D C133 H13F 109.5 . . ?
H13E C133 H13F 109.5 . . ?
C119 O31 Nd3 130.4(6) . . ?
C122 O32 Nd4 154.6(10) . . ?
O32 C122 N4 131.1(13) . . ?
O32 C122 H12Y 114.8 . . ?
N4 C122 H12Y 113.2 . . ?
C122 N4 C123 127.6(14) . . ?
C122 N4 C124 119.5(12) . . ?
C123 N4 C124 112.7(13) . . ?
N4 C123 H12A 109.5 . . ?
N4 C123 H12B 109.5 . . ?
H12A C123 H12B 109.5 . . ?
N4 C123 H12C 109.5 . . ?
H12A C123 H12C 109.5 . . ?
H12B C123 H12C 109.5 . . ?
N4 C124 H12D 109.5 . . ?
N4 C124 H12E 109.5 . . ?
H12D C124 H12E 109.5 . . ?
N4 C124 H12F 109.5 . . ?
H12D C124 H12F 109.5 . . ?
H12E C124 H12F 109.5 . . ?
C134 O32' Nd4 135.3(14) . . ?
O32' C134 N4' 133(2) . . ?
O32' C134 H13R 116.6 . . ?
N4' C134 H13R 110.6 . . ?
C134 N4' C136 126(2) . . ?
C134 N4' C135 121(2) . . ?
C136 N4' C135 112.3(14) . . ?
N4' C135 H13G 109.5 . . ?
N4' C135 H13H 109.5 . . ?
H13G C135 H13H 109.5 . . ?
N4' C135 H13I 109.5 . . ?
H13G C135 H13I 109.5 . . ?
H13H C135 H13I 109.5 . . ?
N4' C136 H13J 109.5 . . ?
N4' C136 H13K 109.5 . . ?
H13J C136 H13K 109.5 . . ?
N4' C136 H13L 109.5 . . ?
H13J C136 H13L 109.5 . . ?
H13K C136 H13L 109.5 . . ?
C125 O33 Nd5 150.3(5) . . ?
C128 O34 Nd6 155.1(5) . . ?
C113 N1 C115 122.2(8) . . ?
C113 N1 C114 120.9(11) . . ?
C115 N1 C114 116.9(10) . . ?
C119 N3 C121 123.1(8) . . ?
C119 N3 C120 122.9(10) . . ?
C121 N3 C120 113.0(9) . . ?
C125 N5 C127 120.8(7) . . ?
C125 N5 C126 120.3(7) . . ?
C127 N5 C126 118.9(6) . . ?
C128 N6 C129 120.6(7) . . ?
C128 N6 C130 120.7(6) . . ?
C129 N6 C130 118.7(7) . . ?
C14 C1 C2 118.2(6) . . ?
C14 C1 P1 117.2(5) . . ?
C2 C1 P1 124.6(5) . . ?
C1 C2 C3 124.9(7) . . ?
C1 C2 C7 119.7(7) . . ?
C3 C2 C7 115.4(7) . . ?
C4 C3 C2 122.1(9) . . ?
C4 C3 H3A 119.0 . . ?
C2 C3 H3A 119.0 . . ?
C3 C4 C5 121.2(10) . . ?
C3 C4 H4A 119.4 . . ?
C5 C4 H4A 119.4 . . ?
C6 C5 C4 118.4(9) . . ?
C6 C5 H5A 120.8 . . ?
C4 C5 H5A 120.8 . . ?
C5 C6 C7 124.0(9) . . ?
C5 C6 H6A 118.0 . . ?
C7 C6 H6A 118.0 . . ?
C8 C7 C6 122.0(8) . . ?
C8 C7 C2 119.2(7) . . ?
C6 C7 C2 118.8(8) . . ?
C7 C8 C9 123.8(7) . . ?
C7 C8 H8A 118.1 . . ?
C9 C8 H8A 118.1 . . ?
C8 C9 C10 122.0(7) . . ?
C8 C9 C14 117.5(7) . . ?
C10 C9 C14 120.5(7) . . ?
C11 C10 C9 121.3(7) . . ?
C11 C10 H10A 119.3 . . ?
C9 C10 H10A 119.3 . . ?
C10 C11 C12 120.5(7) . . ?
C10 C11 H11G 119.8 . . ?
C12 C11 H11G 119.8 . . ?
C13 C12 C11 119.7(8) . . ?
C13 C12 H12G 120.1 . . ?
C11 C12 H12G 120.1 . . ?
C12 C13 C14 122.4(7) . . ?
C12 C13 H13M 118.8 . . ?
C14 C13 H13M 118.8 . . ?
C1 C14 C13 122.9(6) . . ?
C1 C14 C9 121.6(7) . . ?
C13 C14 C9 115.5(6) . . ?
C16 C15 C28 121.2(6) . . ?
C16 C15 P2 115.4(5) . . ?
C28 C15 P2 123.2(5) . . ?
C15 C16 C17 125.6(6) . . ?
C15 C16 C21 118.3(7) . . ?
C17 C16 C21 116.1(7) . . ?
C18 C17 C16 123.9(7) . . ?
C18 C17 H17A 118.0 . . ?
C16 C17 H17A 118.0 . . ?
C17 C18 C19 118.0(9) . . ?
C17 C18 H18A 121.0 . . ?
C19 C18 H18A 121.0 . . ?
C20 C19 C18 121.2(8) . . ?
C20 C19 H19A 119.4 . . ?
C18 C19 H19A 119.4 . . ?
C19 C20 C21 121.8(8) . . ?
C19 C20 H20A 119.1 . . ?
C21 C20 H20A 119.1 . . ?
C22 C21 C20 122.0(7) . . ?
C22 C21 C16 119.1(7) . . ?
C20 C21 C16 118.9(8) . . ?
C21 C22 C23 124.2(6) . . ?
C21 C22 H22A 117.9 . . ?
C23 C22 H22A 117.9 . . ?
C22 C23 C24 122.0(7) . . ?
C22 C23 C28 118.1(7) . . ?
C24 C23 C28 119.9(8) . . ?
C25 C24 C23 121.7(8) . . ?
C25 C24 H24A 119.2 . . ?
C23 C24 H24A 119.2 . . ?
C24 C25 C26 119.2(9) . . ?
C24 C25 H25A 120.4 . . ?
C26 C25 H25A 120.4 . . ?
C27 C26 C25 121.5(10) . . ?
C27 C26 H26A 119.3 . . ?
C25 C26 H26A 119.3 . . ?
C26 C27 C28 121.8(8) . . ?
C26 C27 H27A 119.1 . . ?
C28 C27 H27A 119.1 . . ?
C15 C28 C27 125.1(6) . . ?
C15 C28 C23 119.2(7) . . ?
C27 C28 C23 115.7(7) . . ?
C30 C29 C42 120.2(6) . . ?
C30 C29 P3 123.5(5) . . ?
C42 C29 P3 116.3(5) . . ?
C31 C30 C29 125.2(6) . . ?
C31 C30 C35 116.2(7) . . ?
C29 C30 C35 118.6(7) . . ?
C32 C31 C30 122.7(8) . . ?
C32 C31 H31A 118.6 . . ?
C30 C31 H31A 118.6 . . ?
C31 C32 C33 120.2(9) . . ?
C31 C32 H32A 119.9 . . ?
C33 C32 H32A 119.9 . . ?
C34 C33 C32 119.5(8) . . ?
C34 C33 H33A 120.2 . . ?
C32 C33 H33A 120.2 . . ?
C33 C34 C35 121.8(8) . . ?
C33 C34 H34A 119.1 . . ?
C35 C34 H34A 119.1 . . ?
C36 C35 C34 121.8(7) . . ?
C36 C35 C30 118.8(7) . . ?
C34 C35 C30 119.4(8) . . ?
C35 C36 C37 124.6(7) . . ?
C35 C36 H36A 117.7 . . ?
C37 C36 H36A 117.7 . . ?
C36 C37 C38 123.3(8) . . ?
C36 C37 C42 117.9(8) . . ?
C38 C37 C42 118.7(8) . . ?
C39 C38 C37 122.6(8) . . ?
C39 C38 H38A 118.7 . . ?
C37 C38 H38A 118.7 . . ?
C38 C39 C40 119.7(9) . . ?
C38 C39 H39A 120.2 . . ?
C40 C39 H39A 120.2 . . ?
C41 C40 C39 120.6(9) . . ?
C41 C40 H40A 119.7 . . ?
C39 C40 H40A 119.7 . . ?
C40 C41 C42 121.1(7) . . ?
C40 C41 H41A 119.4 . . ?
C42 C41 H41A 119.4 . . ?
C41 C42 C29 123.2(6) . . ?
C41 C42 C37 117.3(7) . . ?
C29 C42 C37 119.5(7) . . ?
C56 C43 C44 118.0(6) . . ?
C56 C43 P4 123.1(5) . . ?
C44 C43 P4 118.5(4) . . ?
C43 C44 C45 123.1(6) . . ?
C43 C44 C49 121.2(6) . . ?
C45 C44 C49 115.7(7) . . ?
C46 C45 C44 121.7(8) . . ?
C46 C45 H45A 119.1 . . ?
C44 C45 H45A 119.1 . . ?
C45 C46 C47 120.7(9) . . ?
C45 C46 H46A 119.7 . . ?
C47 C46 H46A 119.7 . . ?
C48 C47 C46 119.8(8) . . ?
C48 C47 H47A 120.1 . . ?
C46 C47 H47A 120.1 . . ?
C47 C48 C49 122.1(9) . . ?
C47 C48 H48A 118.9 . . ?
C49 C48 H48A 118.9 . . ?
C50 C49 C48 122.7(7) . . ?
C50 C49 C44 117.4(7) . . ?
C48 C49 C44 119.8(8) . . ?
C51 C50 C49 122.3(7) . . ?
C51 C50 H50A 118.8 . . ?
C49 C50 H50A 118.8 . . ?
C50 C51 C52 119.6(8) . . ?
C50 C51 C56 119.5(7) . . ?
C52 C51 C56 120.9(8) . . ?
C53 C52 C51 121.0(8) . . ?
C53 C52 H52A 119.5 . . ?
C51 C52 H52A 119.5 . . ?
C52 C53 C54 120.1(8) . . ?
C52 C53 H53A 119.9 . . ?
C54 C53 H53A 119.9 . . ?
C55 C54 C53 120.9(9) . . ?
C55 C54 H54A 119.5 . . ?
C53 C54 H54A 119.5 . . ?
C54 C55 C56 121.4(8) . . ?
C54 C55 H55A 119.3 . . ?
C56 C55 H55A 119.3 . . ?
C43 C56 C51 121.2(7) . . ?
C43 C56 C55 123.4(6) . . ?
C51 C56 C55 115.4(6) . . ?
C58 C57 C70 119.8(6) . . ?
C58 C57 P5 125.3(6) . . ?
C70 C57 P5 114.9(5) . . ?
C57 C58 C63 118.8(7) . . ?
C57 C58 C59 124.9(6) . . ?
C63 C58 C59 116.2(6) . . ?
C60 C59 C58 121.6(8) . . ?
C60 C59 H59A 119.2 . . ?
C58 C59 H59A 119.2 . . ?
C59 C60 C61 122.3(10) . . ?
C59 C60 H60A 118.8 . . ?
C61 C60 H60A 118.8 . . ?
C62 C61 C60 118.6(8) . . ?
C62 C61 H61A 120.7 . . ?
C60 C61 H61A 120.7 . . ?
C61 C62 C63 122.2(8) . . ?
C61 C62 H62A 118.9 . . ?
C63 C62 H62A 118.9 . . ?
C64 C63 C62 121.4(7) . . ?
C64 C63 C58 119.8(7) . . ?
C62 C63 C58 118.8(8) . . ?
C63 C64 C65 123.8(6) . . ?
C63 C64 H64A 118.1 . . ?
C65 C64 H64A 118.1 . . ?
C64 C65 C66 122.7(7) . . ?
C64 C65 C70 117.7(7) . . ?
C66 C65 C70 119.6(7) . . ?
C67 C66 C65 122.3(7) . . ?
C67 C66 H66A 118.9 . . ?
C65 C66 H66A 118.9 . . ?
C66 C67 C68 119.0(8) . . ?
C66 C67 H67A 120.5 . . ?
C68 C67 H67A 120.5 . . ?
C69 C68 C67 121.3(8) . . ?
C69 C68 H68A 119.4 . . ?
C67 C68 H68A 119.4 . . ?
C68 C69 C70 122.7(7) . . ?
C68 C69 H69A 118.7 . . ?
C70 C69 H69A 118.7 . . ?
C57 C70 C69 124.8(6) . . ?
C57 C70 C65 120.0(6) . . ?
C69 C70 C65 115.2(7) . . ?
C72 C71 C84 118.6(6) . . ?
C72 C71 P6 123.9(5) . . ?
C84 C71 P6 117.1(5) . . ?
C71 C72 C77 119.6(7) . . ?
C71 C72 C73 124.3(6) . . ?
C77 C72 C73 116.1(7) . . ?
C74 C73 C72 122.2(7) . . ?
C74 C73 H73A 118.9 . . ?
C72 C73 H73A 118.9 . . ?
C73 C74 C75 120.8(9) . . ?
C73 C74 H74A 119.6 . . ?
C75 C74 H74A 119.6 . . ?
C76 C75 C74 119.5(8) . . ?
C76 C75 H75A 120.2 . . ?
C74 C75 H75A 120.2 . . ?
C75 C76 C77 122.7(8) . . ?
C75 C76 H76A 118.7 . . ?
C77 C76 H76A 118.7 . . ?
C78 C77 C72 121.0(8) . . ?
C78 C77 C76 120.2(8) . . ?
C72 C77 C76 118.7(8) . . ?
C77 C78 C79 121.4(7) . . ?
C77 C78 H78A 119.3 . . ?
C79 C78 H78A 119.3 . . ?
C78 C79 C80 120.2(8) . . ?
C78 C79 C84 118.6(7) . . ?
C80 C79 C84 121.2(8) . . ?
C81 C80 C79 120.2(9) . . ?
C81 C80 H80A 119.9 . . ?
C79 C80 H80A 119.9 . . ?
C80 C81 C82 121.6(8) . . ?
C80 C81 H81A 119.2 . . ?
C82 C81 H81A 119.2 . . ?
C83 C82 C81 120.0(9) . . ?
C83 C82 H82A 120.0 . . ?
C81 C82 H82A 120.0 . . ?
C82 C83 C84 120.5(8) . . ?
C82 C83 H83A 119.7 . . ?
C84 C83 H83A 119.7 . . ?
C71 C84 C79 120.8(7) . . ?
C71 C84 C83 122.7(6) . . ?
C79 C84 C83 116.5(7) . . ?
C86 C85 C94 119.1(6) . . ?
C86 C85 P7 116.6(5) . . ?
C94 C85 P7 124.2(5) . . ?
C85 C86 C87 123.8(6) . . ?
C85 C86 C91 120.3(7) . . ?
C87 C86 C91 115.9(7) . . ?
C88 C87 C86 123.5(7) . . ?
C88 C87 H87A 118.3 . . ?
C86 C87 H87A 118.3 . . ?
C87 C88 C89 121.0(9) . . ?
C87 C88 H88A 119.5 . . ?
C89 C88 H88A 119.5 . . ?
C90 C89 C88 118.1(8) . . ?
C90 C89 H89A 121.0 . . ?
C88 C89 H89A 121.0 . . ?
C89 C90 C91 123.6(8) . . ?
C89 C90 H90A 118.2 . . ?
C91 C90 H90A 118.2 . . ?
C92 C91 C90 123.0(7) . . ?
C92 C91 C86 119.1(8) . . ?
C90 C91 C86 117.9(9) . . ?
C93 C92 C91 123.1(7) . . ?
C93 C92 H92A 118.5 . . ?
C91 C92 H92A 118.5 . . ?
C92 C93 C98 121.7(8) . . ?
C92 C93 C94 119.5(8) . . ?
C98 C93 C94 118.8(9) . . ?
C95 C94 C85 125.0(6) . . ?
C95 C94 C93 116.2(7) . . ?
C85 C94 C93 118.8(8) . . ?
C96 C95 C94 123.3(8) . . ?
C96 C95 H95A 118.4 . . ?
C94 C95 H95A 118.4 . . ?
C95 C96 C97 118.9(9) . . ?
C95 C96 H96A 120.6 . . ?
C97 C96 H96A 120.6 . . ?
C98 C97 C96 120.7(9) . . ?
C98 C97 H97A 119.7 . . ?
C96 C97 H97A 119.7 . . ?
C97 C98 C93 122.2(8) . . ?
C97 C98 H98A 118.9 . . ?
C93 C98 H98A 118.9 . . ?
C112 C99 C100 119.5(6) . . ?
C112 C99 P8 124.3(6) . . ?
C100 C99 P8 115.8(5) . . ?
C101 C100 C99 124.0(6) . . ?
C101 C100 C105 117.3(7) . . ?
C99 C100 C105 118.6(7) . . ?
C102 C101 C100 122.8(7) . . ?
C102 C101 H10B 118.6 . . ?
C100 C101 H10B 118.6 . . ?
C101 C102 C103 119.1(10) . . ?
C101 C102 H10C 120.5 . . ?
C103 C102 H10C 120.5 . . ?
C104 C103 C102 120.8(9) . . ?
C104 C103 H10D 119.6 . . ?
C102 C103 H10D 119.6 . . ?
C103 C104 C105 121.4(8) . . ?
C103 C104 H10E 119.3 . . ?
C105 C104 H10E 119.3 . . ?
C106 C105 C104 121.0(9) . . ?
C106 C105 C100 120.7(9) . . ?
C104 C105 C100 118.1(9) . . ?
C105 C106 C107 121.0(8) . . ?
C105 C106 H10F 119.5 . . ?
C107 C106 H10F 119.5 . . ?
C106 C107 C108 119.8(10) . . ?
C106 C107 C112 120.6(9) . . ?
C108 C107 C112 119.5(12) . . ?
C109 C108 C107 121.2(12) . . ?
C109 C108 H10G 119.4 . . ?
C107 C108 H10G 119.4 . . ?
C108 C109 C110 120.6(11) . . ?
C108 C109 H10H 119.7 . . ?
C110 C109 H10H 119.7 . . ?
C111 C110 C109 119.9(14) . . ?
C111 C110 H11H 120.0 . . ?
C109 C110 H11H 120.0 . . ?
C110 C111 C112 122.1(10) . . ?
C110 C111 H11I 119.0 . . ?
C112 C111 H11I 119.0 . . ?
C111 C112 C99 124.3(7) . . ?
C111 C112 C107 116.4(8) . . ?
C99 C112 C107 119.3(9) . . ?
O29 C113 N1 125.1(9) . . ?
O29 C113 H11J 117.4 . . ?
N1 C113 H11J 117.4 . . ?
N1 C114 H11K 109.5 . . ?
N1 C114 H11L 109.5 . . ?
H11K C114 H11L 109.5 . . ?
N1 C114 H11M 109.5 . . ?
H11K C114 H11M 109.5 . . ?
H11L C114 H11M 109.5 . . ?
N1 C115 H11N 109.5 . . ?
N1 C115 H11O 109.5 . . ?
H11N C115 H11O 109.5 . . ?
N1 C115 H11P 109.5 . . ?
H11N C115 H11P 109.5 . . ?
H11O C115 H11P 109.5 . . ?
O31 C119 N3 125.2(9) . . ?
O31 C119 H11Q 117.4 . . ?
N3 C119 H11Q 117.4 . . ?
N3 C120 H12H 109.5 . . ?
N3 C120 H12I 109.5 . . ?
H12H C120 H12I 109.5 . . ?
N3 C120 H12J 109.5 . . ?
H12H C120 H12J 109.5 . . ?
H12I C120 H12J 109.5 . . ?
N3 C121 H12K 109.5 . . ?
N3 C121 H12L 109.5 . . ?
H12K C121 H12L 109.5 . . ?
N3 C121 H12M 109.5 . . ?
H12K C121 H12M 109.5 . . ?
H12L C121 H12M 109.5 . . ?
O33 C125 N5 123.9(8) . . ?
O33 C125 H12N 118.1 . . ?
N5 C125 H12N 118.1 . . ?
N5 C126 H12O 109.5 . . ?
N5 C126 H12P 109.5 . . ?
H12O C126 H12P 109.5 . . ?
N5 C126 H12Q 109.5 . . ?
H12O C126 H12Q 109.5 . . ?
H12P C126 H12Q 109.5 . . ?
N5 C127 H12R 109.5 . . ?
N5 C127 H12S 109.5 . . ?
H12R C127 H12S 109.5 . . ?
N5 C127 H12T 109.5 . . ?
H12R C127 H12T 109.5 . . ?
H12S C127 H12T 109.5 . . ?
O34 C128 N6 124.2(7) . . ?
O34 C128 H12U 117.9 . . ?
N6 C128 H12U 117.9 . . ?
N6 C129 H12V 109.5 . . ?
N6 C129 H12W 109.5 . . ?
H12V C129 H12W 109.5 . . ?
N6 C129 H12X 109.5 . . ?
H12V C129 H12X 109.5 . . ?
H12W C129 H12X 109.5 . . ?
N6 C130 H13N 109.5 . . ?
N6 C130 H13O 109.5 . . ?
H13N C130 H13O 109.5 . . ?
N6 C130 H13P 109.5 . . ?
H13N C130 H13P 109.5 . . ?
H13O C130 H13P 109.5 . . ?

_refine_diff_density_max         3.554
_refine_diff_density_min         -2.089
_refine_diff_density_rms         0.154



####################################################################### 
# 
# 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_1_sq
_database_code_depnum_ccdc_archive 'CCDC 2263518'
loop_
_audit_author_name
_audit_author_address
'Songsong BAO'
;Nanjing University
China
;
_audit_update_record             
;
2023-05-17 deposited with the CCDC.	2023-07-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         "'C130 H114 Dy6 N6 O34 P9 [+ solvent]'"
_chemical_formula_sum            'C130 H114 Dy6 N6 O34 P9'
_chemical_formula_weight         3558.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 '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 0.0060 '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'

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

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

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

_cell_length_a                   15.1416(6)
_cell_length_b                   15.5649(6)
_cell_length_c                   29.6646(10)
_cell_angle_alpha                87.0210(10)
_cell_angle_beta                 76.1230(10)
_cell_angle_gamma                89.6830(10)
_cell_volume                     6777.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9933
_cell_measurement_theta_min      2.437
_cell_measurement_theta_max      25.267

_exptl_crystal_description       block
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_F_000             3478
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    3.449
_shelx_estimated_absorpt_T_min   0.724
_shelx_estimated_absorpt_T_max   0.820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4736
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 with TXS'
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean 4K
_diffrn_reflns_number            51703
_diffrn_reflns_av_unetI/netI     0.0642
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.878
_diffrn_reflns_theta_max         25.028
_diffrn_reflns_theta_full        25.028
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             23782
_reflns_number_gt                17666
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX 3'
_computing_cell_refinement       'APEX 3'
_computing_data_reduction        "'APEX 3"
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0333P)²+84.4593P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         23782
_refine_ls_number_parameters     1726
_refine_ls_number_restraints     691
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0588
_refine_ls_wR_factor_ref         0.1366
_refine_ls_wR_factor_gt          0.1232
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

# SQUEEZE RESULTS (Version = 211220)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.500 322 90 ' '
2 0.500 1.000 1.000 361 96 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

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
Dy1 Dy 0.49328(3) 0.36070(3) 0.85814(2) 0.04175(13) Uani 1 1 d D . . . .
Dy2 Dy 0.56185(3) 0.15345(4) 0.74763(2) 0.04831(15) Uani 1 1 d . . . . .
Dy3 Dy 0.77802(3) 0.39231(3) 0.74467(2) 0.02920(11) Uani 1 1 d . . . . .
Dy4 Dy 0.53390(3) 0.61285(5) 0.75890(2) 0.05432(17) Uani 1 1 d . . . . .
Dy5 Dy 0.33311(3) 0.37593(3) 0.73827(2) 0.02956(11) Uani 1 1 d . . . . .
Dy6 Dy 0.60788(3) 0.40021(3) 0.64087(2) 0.02969(11) Uani 1 1 d . . . . .
P1 P 0.44795(17) 0.23167(16) 0.65886(8) 0.0296(5) Uani 1 1 d . . . . .
P2 P 0.76175(17) 0.24871(16) 0.66370(9) 0.0321(6) Uani 1 1 d . . . . .
P3 P 0.68212(18) 0.21937(16) 0.82739(9) 0.0333(6) Uani 1 1 d . . . . .
P4 P 0.35963(17) 0.20933(16) 0.82560(9) 0.0322(6) Uani 1 1 d . . . . .
P5 P 0.33945(16) 0.51740(16) 0.83144(8) 0.0292(5) Uani 1 1 d . . . . .
P6 P 0.43064(17) 0.54439(15) 0.66511(9) 0.0309(5) Uani 1 1 d . . . . .
P7 P 0.73839(17) 0.56568(16) 0.67210(9) 0.0331(6) Uani 1 1 d . . . . .
P8 P 0.65632(17) 0.52523(17) 0.83785(9) 0.0319(6) Uani 1 1 d . . . . .
P9 P 0.5534(2) 0.3824(2) 0.74609(11) 0.0512(7) Uani 1 1 d . . . . .
C1 C 0.4129(7) 0.1610(6) 0.6191(3) 0.0359(19) Uani 1 1 d . U . . .
C2 C 0.3243(7) 0.1587(7) 0.6109(3) 0.0414(19) Uani 1 1 d . U . . .
C3 C 0.2593(8) 0.2242(8) 0.6237(4) 0.054(2) Uani 1 1 d . U . . .
H3 H 0.274800 0.273415 0.637912 0.065 Uiso 1 1 calc R U . . .
C4 C 0.1727(9) 0.2173(10) 0.6157(4) 0.067(3) Uani 1 1 d . U . . .
H4 H 0.130727 0.262647 0.624037 0.081 Uiso 1 1 calc R U . . .
C5 C 0.1459(9) 0.1457(10) 0.5958(4) 0.069(3) Uani 1 1 d . U . . .
H5 H 0.085081 0.140504 0.592948 0.083 Uiso 1 1 calc R U . . .
C6 C 0.2056(9) 0.0854(9) 0.5811(4) 0.061(3) Uani 1 1 d . U . . .
H6 H 0.187280 0.037882 0.566571 0.074 Uiso 1 1 calc R U . . .
C7 C 0.2983(8) 0.0891(8) 0.5862(4) 0.051(2) Uani 1 1 d . U . . .
C8 C 0.3606(9) 0.0299(7) 0.5692(4) 0.052(2) Uani 1 1 d . U . . .
H8 H 0.342117 -0.016937 0.554264 0.062 Uiso 1 1 calc R U . . .
C9 C 0.4498(9) 0.0332(7) 0.5724(4) 0.050(2) Uani 1 1 d . U . . .
C10 C 0.5163(10) -0.0280(8) 0.5525(4) 0.066(3) Uani 1 1 d . U . . .
H10 H 0.498023 -0.074289 0.537091 0.079 Uiso 1 1 calc R U . . .
C11 C 0.6037(11) -0.0231(8) 0.5547(4) 0.069(3) Uani 1 1 d . U . . .
H11 H 0.645819 -0.065550 0.541207 0.083 Uiso 1 1 calc R U . . .
C12 C 0.6327(9) 0.0456(8) 0.5772(4) 0.059(3) Uani 1 1 d . U . . .
H12 H 0.695222 0.051173 0.577077 0.071 Uiso 1 1 calc R U . . .
C13 C 0.5719(8) 0.1041(7) 0.5992(4) 0.048(2) Uani 1 1 d . U . . .
H13 H 0.592205 0.147628 0.615659 0.058 Uiso 1 1 calc R U . . .
C14 C 0.4786(7) 0.1011(6) 0.5978(3) 0.041(2) Uani 1 1 d . U . . .
C15 C 0.8290(7) 0.1592(7) 0.6331(4) 0.049(3) Uani 1 1 d . . . . .
C16 C 0.8392(7) 0.1460(7) 0.5857(4) 0.044(3) Uani 1 1 d . . . . .
C17 C 0.8006(8) 0.2014(7) 0.5547(4) 0.048(3) Uani 1 1 d . . . . .
H17 H 0.770234 0.252369 0.565902 0.058 Uiso 1 1 calc R U . . .
C18 C 0.8068(9) 0.1819(8) 0.5099(4) 0.061(3) Uani 1 1 d . . . . .
H18 H 0.781137 0.219880 0.490485 0.073 Uiso 1 1 calc R U . . .
C19 C 0.8508(9) 0.1061(8) 0.4916(5) 0.061(4) Uani 1 1 d . . . . .
H19 H 0.853737 0.093051 0.460347 0.073 Uiso 1 1 calc R U . . .
C20 C 0.8880(9) 0.0531(8) 0.5187(4) 0.060(3) Uani 1 1 d . . . . .
H20 H 0.917070 0.002283 0.506391 0.072 Uiso 1 1 calc R U . . .
C21 C 0.8852(8) 0.0711(8) 0.5657(4) 0.055(3) Uani 1 1 d . . . . .
C22 C 0.9219(8) 0.0146(8) 0.5934(5) 0.060(4) Uani 1 1 d . . . . .
H22 H 0.953242 -0.034409 0.580035 0.072 Uiso 1 1 calc R U . . .
C23 C 0.9150(7) 0.0266(6) 0.6401(5) 0.053(3) Uani 1 1 d . . . . .
C24 C 0.9489(9) -0.0352(8) 0.6685(6) 0.071(4) Uani 1 1 d . . . . .
H24 H 0.980944 -0.083294 0.654324 0.085 Uiso 1 1 calc R U . . .
C25 C 0.9378(9) -0.0285(8) 0.7139(6) 0.071(4) Uani 1 1 d . . . . .
H25 H 0.960600 -0.071435 0.732036 0.086 Uiso 1 1 calc R U . . .
C26 C 0.8907(8) 0.0447(7) 0.7351(5) 0.058(3) Uani 1 1 d . . . . .
H26 H 0.882522 0.050589 0.767578 0.070 Uiso 1 1 calc R U . . .
C27 C 0.8574(8) 0.1060(7) 0.7093(4) 0.050(3) Uani 1 1 d . . . . .
H27 H 0.826751 0.154135 0.724075 0.060 Uiso 1 1 calc R U . . .
C28 C 0.8677(7) 0.0995(7) 0.6604(4) 0.044(3) Uani 1 1 d . . . . .
C29 C 0.7390(7) 0.1632(7) 0.8684(4) 0.042(2) Uani 1 1 d . U . . .
C30 C 0.7646(7) 0.2136(8) 0.9015(4) 0.046(2) Uani 1 1 d . U . . .
C31 C 0.7658(7) 0.3064(8) 0.8990(4) 0.049(2) Uani 1 1 d . U . . .
H31 H 0.750659 0.336218 0.873101 0.058 Uiso 1 1 calc R U . . .
C32 C 0.7878(8) 0.3523(9) 0.9323(4) 0.057(2) Uani 1 1 d . U . . .
H32 H 0.788401 0.413402 0.929460 0.068 Uiso 1 1 calc R U . . .
C33 C 0.8102(8) 0.3089(10) 0.9716(4) 0.062(3) Uani 1 1 d . U . . .
H33 H 0.821231 0.341037 0.996112 0.075 Uiso 1 1 calc R U . . .
C34 C 0.8157(8) 0.2233(10) 0.9741(4) 0.066(3) Uani 1 1 d . U . . .
H34 H 0.834791 0.195350 0.999316 0.079 Uiso 1 1 calc R U . . .
C35 C 0.7937(8) 0.1736(9) 0.9400(4) 0.059(2) Uani 1 1 d . U . . .
C36 C 0.7994(9) 0.0845(9) 0.9426(5) 0.073(3) Uani 1 1 d . U . . .
H36 H 0.817962 0.057746 0.968305 0.088 Uiso 1 1 calc R U . . .
C37 C 0.7796(10) 0.0318(9) 0.9095(5) 0.072(3) Uani 1 1 d . U . . .
C38 C 0.7836(11) -0.0603(10) 0.9142(6) 0.088(3) Uani 1 1 d . U . . .
H38 H 0.800564 -0.085975 0.940658 0.105 Uiso 1 1 calc R U . . .
C39 C 0.7651(12) -0.1097(10) 0.8838(6) 0.094(3) Uani 1 1 d . U . . .
H39 H 0.771956 -0.170213 0.887054 0.112 Uiso 1 1 calc R U . . .
C40 C 0.7346(11) -0.0729(9) 0.8458(6) 0.090(3) Uani 1 1 d . U . . .
H40 H 0.718976 -0.108222 0.823657 0.108 Uiso 1 1 calc R U . . .
C41 C 0.7279(10) 0.0147(8) 0.8415(5) 0.075(3) Uani 1 1 d . U . . .
H41 H 0.708101 0.038093 0.815440 0.090 Uiso 1 1 calc R U . . .
C42 C 0.7475(9) 0.0723(8) 0.8721(4) 0.057(2) Uani 1 1 d . U . . .
C43 C 0.2571(7) 0.1427(6) 0.8489(4) 0.038(2) Uani 1 1 d . . . . .
C44 C 0.2197(6) 0.1030(6) 0.8152(3) 0.033(2) Uani 1 1 d . . . . .
C45 C 0.2602(7) 0.1104(6) 0.7659(4) 0.039(2) Uani 1 1 d . . . . .
H45 H 0.315792 0.141348 0.755065 0.047 Uiso 1 1 calc R U . . .
C46 C 0.2216(8) 0.0747(7) 0.7345(4) 0.047(3) Uani 1 1 d . . . . .
H46 H 0.249905 0.082083 0.702292 0.056 Uiso 1 1 calc R U . . .
C47 C 0.1397(9) 0.0263(7) 0.7490(5) 0.055(3) Uani 1 1 d . . . . .
H47 H 0.113217 0.000991 0.726832 0.066 Uiso 1 1 calc R U . . .
C48 C 0.1002(7) 0.0172(7) 0.7946(5) 0.052(3) Uani 1 1 d . . . . .
H48 H 0.045864 -0.016096 0.804333 0.062 Uiso 1 1 calc R U . . .
C49 C 0.1360(7) 0.0549(6) 0.8290(4) 0.040(2) Uani 1 1 d . . . . .
C50 C 0.0903(7) 0.0506(6) 0.8758(4) 0.043(3) Uani 1 1 d . . . . .
H50 H 0.033801 0.020715 0.884917 0.052 Uiso 1 1 calc R U . . .
C51 C 0.1240(7) 0.0880(7) 0.9095(4) 0.040(2) Uani 1 1 d . . . . .
C52 C 0.0754(8) 0.0867(8) 0.9565(4) 0.060(3) Uani 1 1 d . . . . .
H52 H 0.018953 0.056570 0.965019 0.072 Uiso 1 1 calc R U . . .
C53 C 0.1038(9) 0.1251(9) 0.9899(4) 0.064(4) Uani 1 1 d . . . . .
H53 H 0.068553 0.122242 1.021139 0.077 Uiso 1 1 calc R U . . .
C54 C 0.1885(8) 0.1706(7) 0.9774(4) 0.051(3) Uani 1 1 d . . . . .
H54 H 0.209751 0.198854 1.000395 0.062 Uiso 1 1 calc R U . . .
C55 C 0.2392(7) 0.1738(7) 0.9326(3) 0.043(3) Uani 1 1 d . . . . .
H55 H 0.296255 0.202944 0.925439 0.051 Uiso 1 1 calc R U . . .
C56 C 0.2094(6) 0.1348(6) 0.8961(3) 0.034(2) Uani 1 1 d . . . . .
C57 C 0.2349(6) 0.5572(6) 0.8703(3) 0.029(2) Uani 1 1 d . . . . .
C58 C 0.2163(7) 0.6449(7) 0.8793(3) 0.037(2) Uani 1 1 d . . . . .
C59 C 0.2775(9) 0.7137(7) 0.8596(4) 0.061(3) Uani 1 1 d . . . . .
H59 H 0.334574 0.701758 0.839317 0.073 Uiso 1 1 calc R U . . .
C60 C 0.2544(10) 0.7970(8) 0.8697(5) 0.070(4) Uani 1 1 d . . . . .
H60 H 0.296006 0.841994 0.856272 0.084 Uiso 1 1 calc R U . . .
C61 C 0.1691(9) 0.8180(8) 0.9002(4) 0.058(3) Uani 1 1 d . . . . .
H61 H 0.154213 0.876100 0.906771 0.069 Uiso 1 1 calc R U . . .
C62 C 0.1111(8) 0.7548(7) 0.9190(4) 0.049(3) Uani 1 1 d . . . . .
H62 H 0.054331 0.768640 0.938964 0.058 Uiso 1 1 calc R U . . .
C63 C 0.1314(7) 0.6672(7) 0.9101(3) 0.036(2) Uani 1 1 d . . . . .
C64 C 0.0692(7) 0.6036(7) 0.9313(3) 0.043(3) Uani 1 1 d . . . . .
H64 H 0.014113 0.619399 0.952053 0.051 Uiso 1 1 calc R U . . .
C65 C 0.0857(6) 0.5177(7) 0.9229(3) 0.037(2) Uani 1 1 d . . . . .
C66 C 0.0203(7) 0.4533(7) 0.9443(3) 0.044(3) Uani 1 1 d . . . . .
H66 H -0.034966 0.469974 0.964657 0.052 Uiso 1 1 calc R U . . .
C67 C 0.0352(7) 0.3689(7) 0.9363(3) 0.043(3) Uani 1 1 d . . . . .
H67 H -0.008970 0.326713 0.950915 0.052 Uiso 1 1 calc R U . . .
C68 C 0.1169(7) 0.3449(7) 0.9061(3) 0.041(2) Uani 1 1 d . . . . .
H68 H 0.127028 0.285714 0.900429 0.049 Uiso 1 1 calc R U . . .
C69 C 0.1819(6) 0.4032(6) 0.8846(3) 0.034(2) Uani 1 1 d . . . . .
H69 H 0.236309 0.384061 0.864532 0.041 Uiso 1 1 calc R U . . .
C70 C 0.1694(6) 0.4929(6) 0.8920(3) 0.029(2) Uani 1 1 d . . . . .
C71 C 0.3863(6) 0.6384(7) 0.6378(4) 0.040(3) Uani 1 1 d . . . . .
C72 C 0.4080(7) 0.6581(6) 0.5891(4) 0.040(2) Uani 1 1 d . . . . .
C73 C 0.4570(8) 0.6011(7) 0.5551(4) 0.047(3) Uani 1 1 d . . . . .
H73 H 0.476308 0.546798 0.565258 0.056 Uiso 1 1 calc R U . . .
C74 C 0.4760(10) 0.6236(8) 0.5088(4) 0.062(4) Uani 1 1 d . . . . .
H74 H 0.504676 0.583054 0.487221 0.074 Uiso 1 1 calc R U . . .
C75 C 0.4544(9) 0.7048(8) 0.4921(4) 0.062(4) Uani 1 1 d . . . . .
H75 H 0.472995 0.720914 0.459886 0.074 Uiso 1 1 calc R U . . .
C76 C 0.4065(9) 0.7604(8) 0.5225(4) 0.056(3) Uani 1 1 d . . . . .
H76 H 0.390733 0.814956 0.510965 0.068 Uiso 1 1 calc R U . . .
C77 C 0.3790(8) 0.7393(7) 0.5715(4) 0.046(3) Uani 1 1 d . . . . .
C78 C 0.3261(7) 0.7942(6) 0.6019(4) 0.045(3) Uani 1 1 d . . . . .
H78 H 0.309342 0.848240 0.590183 0.054 Uiso 1 1 calc R U . . .
C79 C 0.2969(7) 0.7725(6) 0.6489(4) 0.042(3) Uani 1 1 d . . . . .
C80 C 0.2383(8) 0.8272(7) 0.6795(5) 0.058(3) Uani 1 1 d . . . . .
H80 H 0.220651 0.880471 0.667283 0.070 Uiso 1 1 calc R U . . .
C81 C 0.2074(8) 0.8062(8) 0.7247(5) 0.061(3) Uani 1 1 d . . . . .
H81 H 0.166799 0.843470 0.743971 0.073 Uiso 1 1 calc R U . . .
C82 C 0.2351(7) 0.7285(7) 0.7439(4) 0.048(3) Uani 1 1 d . . . . .
H82 H 0.213385 0.713796 0.776174 0.058 Uiso 1 1 calc R U . . .
C83 C 0.2927(6) 0.6747(7) 0.7163(4) 0.041(3) Uani 1 1 d . . . . .
H83 H 0.310879 0.622947 0.729798 0.049 Uiso 1 1 calc R U . . .
C84 C 0.3266(7) 0.6936(6) 0.6678(4) 0.039(2) Uani 1 1 d . . . . .
C85 C 0.8099(6) 0.6457(6) 0.6332(3) 0.034(2) Uani 1 1 d . . . . .
C86 C 0.9017(7) 0.6638(7) 0.6345(4) 0.045(3) Uani 1 1 d . . . . .
C87 C 0.9410(9) 0.6314(8) 0.6702(5) 0.064(4) Uani 1 1 d . . . . .
H87 H 0.905706 0.597221 0.695563 0.077 Uiso 1 1 calc R U . . .
C88 C 1.0318(10) 0.6494(11) 0.6685(6) 0.093(6) Uani 1 1 d . . . . .
H88 H 1.057046 0.627774 0.693189 0.112 Uiso 1 1 calc R U . . .
C89 C 1.0863(10) 0.6977(10) 0.6320(7) 0.088(5) Uani 1 1 d . . . . .
H89 H 1.148990 0.705684 0.630852 0.106 Uiso 1 1 calc R U . . .
C90 C 1.0510(10) 0.7329(10) 0.5988(6) 0.078(4) Uani 1 1 d . . . . .
H90 H 1.087846 0.769248 0.575051 0.094 Uiso 1 1 calc R U . . .
C91 C 0.9575(8) 0.7170(7) 0.5980(4) 0.051(3) Uani 1 1 d . . . . .
C92 C 0.9220(8) 0.7543(7) 0.5631(4) 0.054(3) Uani 1 1 d . . . . .
H92 H 0.960604 0.787595 0.538504 0.065 Uiso 1 1 calc R U . . .
C93 C 0.8315(9) 0.7443(7) 0.5633(4) 0.051(3) Uani 1 1 d . . . . .
C94 C 0.7963(10) 0.7830(7) 0.5274(4) 0.060(3) Uani 1 1 d . . . . .
H94 H 0.835949 0.815497 0.502848 0.072 Uiso 1 1 calc R U . . .
C95 C 0.7085(11) 0.7753(8) 0.5270(4) 0.063(4) Uani 1 1 d . . . . .
H95 H 0.686831 0.800099 0.501822 0.075 Uiso 1 1 calc R U . . .
C96 C 0.6482(10) 0.7300(7) 0.5643(4) 0.059(3) Uani 1 1 d . . . . .
H96 H 0.584857 0.729600 0.565593 0.070 Uiso 1 1 calc R U . . .
C97 C 0.6795(8) 0.6868(6) 0.5984(4) 0.046(3) Uani 1 1 d . . . . .
H97 H 0.638396 0.653433 0.621949 0.056 Uiso 1 1 calc R U . . .
C98 C 0.7728(7) 0.6909(6) 0.5994(4) 0.040(2) Uani 1 1 d . . . . .
C99 C 0.7226(7) 0.5806(6) 0.8722(3) 0.0368(19) Uani 1 1 d . U . . .
C100 C 0.7091(7) 0.5690(7) 0.9209(4) 0.044(2) Uani 1 1 d . U . . .
C101 C 0.6354(8) 0.5223(9) 0.9505(4) 0.056(2) Uani 1 1 d . U . . .
H101 H 0.589024 0.500429 0.937549 0.068 Uiso 1 1 calc R U . . .
C102 C 0.6292(9) 0.5078(10) 0.9966(4) 0.070(3) Uani 1 1 d . U . . .
H102 H 0.578948 0.475717 1.014930 0.084 Uiso 1 1 calc R U . . .
C103 C 0.6950(9) 0.5389(10) 1.0180(4) 0.073(3) Uani 1 1 d . U . . .
H103 H 0.690501 0.527073 1.050250 0.087 Uiso 1 1 calc R U . . .
C104 C 0.7632(9) 0.5850(9) 0.9923(4) 0.064(3) Uani 1 1 d . U . . .
H104 H 0.807276 0.606499 1.006889 0.077 Uiso 1 1 calc R U . . .
C105 C 0.7747(8) 0.6046(8) 0.9435(4) 0.051(2) Uani 1 1 d . U . . .
C106 C 0.8425(8) 0.6551(8) 0.9190(4) 0.055(2) Uani 1 1 d . U . . .
H106 H 0.883942 0.678466 0.934653 0.066 Uiso 1 1 calc R U . . .
C107 C 0.8551(8) 0.6749(7) 0.8717(5) 0.052(2) Uani 1 1 d . U . . .
C108 C 0.9284(9) 0.7281(8) 0.8461(5) 0.068(3) Uani 1 1 d . U . . .
H108 H 0.970178 0.750963 0.861746 0.081 Uiso 1 1 calc R U . . .
C109 C 0.9396(9) 0.7462(8) 0.8013(6) 0.071(3) Uani 1 1 d . U . . .
H109 H 0.988788 0.782328 0.785331 0.085 Uiso 1 1 calc R U . . .
C110 C 0.8796(9) 0.7130(8) 0.7761(5) 0.067(3) Uani 1 1 d . U . . .
H110 H 0.887420 0.727998 0.743968 0.080 Uiso 1 1 calc R U . . .
C111 C 0.8103(8) 0.6591(7) 0.7990(4) 0.053(2) Uani 1 1 d . U . . .
H111 H 0.771869 0.635383 0.781724 0.063 Uiso 1 1 calc R U . . .
C112 C 0.7934(7) 0.6369(7) 0.8475(4) 0.044(2) Uani 1 1 d . U . . .
O29 O 0.608(2) 0.0242(14) 0.7323(11) 0.091(4) Uani 0.560(14) 1 d D U P A 1
C113 C 0.6317(17) -0.0548(15) 0.7435(10) 0.085(4) Uani 0.560(14) 1 d D U P A 1
H113 H 0.611915 -0.079923 0.774138 0.102 Uiso 0.560(14) 1 calc R U P A 1
C114 C 0.734(2) -0.1802(15) 0.7140(9) 0.091(5) Uani 0.560(14) 1 d D U P A 1
H11A H 0.722353 -0.196720 0.747209 0.136 Uiso 0.560(14) 1 calc R U P A 1
H11B H 0.799195 -0.172980 0.700926 0.136 Uiso 0.560(14) 1 calc R U P A 1
H11C H 0.710200 -0.225232 0.697975 0.136 Uiso 0.560(14) 1 calc R U P A 1
C115 C 0.693(2) -0.0612(17) 0.6606(9) 0.100(6) Uani 0.560(14) 1 d D U P A 1
H11D H 0.664927 -0.100370 0.643318 0.150 Uiso 0.560(14) 1 calc R U P A 1
H11E H 0.757374 -0.052170 0.644486 0.150 Uiso 0.560(14) 1 calc R U P A 1
H11F H 0.661675 -0.005881 0.662476 0.150 Uiso 0.560(14) 1 calc R U P A 1
N1 N 0.687(4) -0.099(2) 0.7077(7) 0.085(4) Uani 0.560(14) 1 d D U P A 1
O29' O 0.589(3) 0.0112(16) 0.7410(14) 0.090(4) Uani 0.440(14) 1 d D U P A 2
C131 C 0.649(2) -0.0068(19) 0.7054(10) 0.087(4) Uani 0.440(14) 1 d D U P A 2
H131 H 0.666922 0.035180 0.680452 0.104 Uiso 0.440(14) 1 calc R U P A 2
C132 C 0.735(3) -0.125(2) 0.6580(11) 0.102(6) Uani 0.440(14) 1 d D U P A 2
H13A H 0.740216 -0.187779 0.663140 0.153 Uiso 0.440(14) 1 calc R U P A 2
H13B H 0.796245 -0.100211 0.646661 0.153 Uiso 0.440(14) 1 calc R U P A 2
H13C H 0.699595 -0.113347 0.634893 0.153 Uiso 0.440(14) 1 calc R U P A 2
C133 C 0.696(3) -0.146(2) 0.7420(12) 0.096(6) Uani 0.440(14) 1 d D U P A 2
H13D H 0.674100 -0.116165 0.770872 0.144 Uiso 0.440(14) 1 calc R U P A 2
H13E H 0.759549 -0.162642 0.739104 0.144 Uiso 0.440(14) 1 calc R U P A 2
H13F H 0.658692 -0.197182 0.742494 0.144 Uiso 0.440(14) 1 calc R U P A 2
N1' N 0.690(5) -0.088(3) 0.7021(7) 0.087(4) Uani 0.440(14) 1 d D U P A 2
C116 C 0.9918(7) 0.4600(7) 0.7493(4) 0.042(3) Uani 1 1 d . . . . .
H116 H 1.031718 0.474898 0.720059 0.050 Uiso 1 1 calc R U . . .
C117 C 0.9542(8) 0.4695(8) 0.8323(4) 0.058(3) Uani 1 1 d . . . . .
H11G H 0.895524 0.446578 0.829741 0.088 Uiso 1 1 calc R U . . .
H11H H 0.944280 0.522348 0.849348 0.088 Uiso 1 1 calc R U . . .
H11I H 0.983949 0.426811 0.849063 0.088 Uiso 1 1 calc R U . . .
C118 C 1.0944(8) 0.5379(8) 0.7826(5) 0.063(4) Uani 1 1 d . . . . .
H11J H 1.133663 0.506910 0.799700 0.094 Uiso 1 1 calc R U . . .
H11K H 1.078862 0.594069 0.795699 0.094 Uiso 1 1 calc R U . . .
H11L H 1.126428 0.546113 0.749772 0.094 Uiso 1 1 calc R U . . .
C119 C 0.5202(9) 0.3161(9) 0.9607(6) 0.091(3) Uani 1 1 d D U . . .
H119 H 0.580925 0.335268 0.948043 0.109 Uiso 1 1 calc R U . . .
C120 C 0.4101(10) 0.2451(12) 1.0252(6) 0.115(6) Uani 1 1 d D U . . .
H12A H 0.366563 0.268731 1.008264 0.173 Uiso 1 1 calc R U . . .
H12B H 0.393791 0.263621 1.057230 0.173 Uiso 1 1 calc R U . . .
H12C H 0.408550 0.182109 1.025581 0.173 Uiso 1 1 calc R U . . .
C121 C 0.5674(13) 0.2634(15) 1.0300(7) 0.173(7) Uani 1 1 d D U . . .
H12D H 0.628032 0.278143 1.010663 0.260 Uiso 1 1 calc R U . . .
H12E H 0.566417 0.203081 1.041426 0.260 Uiso 1 1 calc R U . . .
H12F H 0.552934 0.300479 1.056427 0.260 Uiso 1 1 calc R U . . .
C122 C 0.1216(7) 0.3069(7) 0.7794(4) 0.045(3) Uani 1 1 d . . . . .
H122 H 0.126941 0.314845 0.810216 0.054 Uiso 1 1 calc R U . . .
C123 C 0.0417(8) 0.2418(8) 0.7289(4) 0.060(3) Uani 1 1 d . . . . .
H12G H 0.082332 0.278985 0.705302 0.090 Uiso 1 1 calc R U . . .
H12H H -0.021459 0.252051 0.727481 0.090 Uiso 1 1 calc R U . . .
H12I H 0.056907 0.181398 0.723164 0.090 Uiso 1 1 calc R U . . .
C124 C -0.0178(8) 0.2285(8) 0.8139(5) 0.064(4) Uani 1 1 d . . . . .
H12J H -0.006852 0.250165 0.842509 0.096 Uiso 1 1 calc R U . . .
H12K H -0.016860 0.165478 0.815716 0.096 Uiso 1 1 calc R U . . .
H12L H -0.077337 0.248170 0.810085 0.096 Uiso 1 1 calc R U . . .
C125 C 0.6770(8) 0.4887(7) 0.5353(4) 0.049(2) Uani 1 1 d D U . . .
H125 H 0.648846 0.538946 0.548904 0.059 Uiso 1 1 calc R U . . .
C126 C 0.7709(9) 0.4214(7) 0.4696(4) 0.058(3) Uani 1 1 d . U . . .
H12M H 0.762435 0.371606 0.491799 0.086 Uiso 1 1 calc R U . . .
H12N H 0.835981 0.434584 0.458487 0.086 Uiso 1 1 calc R U . . .
H12O H 0.745818 0.408374 0.443141 0.086 Uiso 1 1 calc R U . . .
C127 C 0.7270(13) 0.5756(9) 0.4641(5) 0.100(5) Uani 1 1 d . U . . .
H12P H 0.696207 0.621083 0.483538 0.151 Uiso 1 1 calc R U . . .
H12Q H 0.696336 0.567119 0.439051 0.151 Uiso 1 1 calc R U . . .
H12R H 0.790510 0.592392 0.450626 0.151 Uiso 1 1 calc R U . . .
C128 C 0.4863(13) 0.8058(13) 0.7141(7) 0.112(4) Uani 1 1 d D U . . .
H128 H 0.510470 0.786748 0.683739 0.134 Uiso 1 1 calc R U . . .
C129 C 0.4004(13) 0.9040(14) 0.7621(7) 0.135(6) Uani 1 1 d . U . . .
H12S H 0.395176 0.855587 0.785125 0.202 Uiso 1 1 calc R U . . .
H12T H 0.339540 0.924681 0.761324 0.202 Uiso 1 1 calc R U . . .
H12U H 0.435456 0.950597 0.770696 0.202 Uiso 1 1 calc R U . . .
C130 C 0.4351(13) 0.9393(13) 0.6831(8) 0.128(6) Uani 1 1 d . U . . .
H13G H 0.471131 0.929701 0.651617 0.192 Uiso 1 1 calc R U . . .
H13H H 0.453077 0.994125 0.693136 0.192 Uiso 1 1 calc R U . . .
H13I H 0.370372 0.940782 0.683132 0.192 Uiso 1 1 calc R U . . .
N2 N 1.0112(6) 0.4881(5) 0.7864(3) 0.042(2) Uani 1 1 d . . . . .
N3 N 0.5006(7) 0.2757(9) 1.0025(5) 0.109(4) Uani 1 1 d D U . . .
N4 N 0.0526(6) 0.2607(6) 0.7744(3) 0.048(2) Uani 1 1 d . . . . .
N5 N 0.7238(7) 0.4958(6) 0.4924(3) 0.055(2) Uani 1 1 d . U . . .
N6 N 0.4501(10) 0.8738(11) 0.7130(6) 0.106(4) Uani 1 1 d . U . . .
O1 O 0.3646(4) 0.2799(4) 0.6839(2) 0.0356(15) Uani 1 1 d . . . . .
O2 O 0.4850(4) 0.1735(4) 0.6929(2) 0.0352(15) Uani 1 1 d . . . . .
O3 O 0.5216(4) 0.2918(4) 0.6295(2) 0.0348(15) Uani 1 1 d . . . . .
O4 O 0.7306(5) 0.3093(4) 0.6294(2) 0.0399(16) Uani 1 1 d . . . . .
O5 O 0.8221(4) 0.2959(4) 0.6885(2) 0.0366(16) Uani 1 1 d . . . . .
O6 O 0.6822(5) 0.2035(5) 0.6968(2) 0.0434(17) Uani 1 1 d . . . . .
O7 O 0.6436(5) 0.1536(4) 0.8010(2) 0.0373(16) Uani 1 1 d . . . . .
O8 O 0.7523(5) 0.2771(4) 0.7948(2) 0.0370(16) Uani 1 1 d . . . . .
O9 O 0.6069(5) 0.2697(4) 0.8586(2) 0.0410(17) Uani 1 1 d . . . . .
O10 O 0.4303(4) 0.1490(5) 0.7995(2) 0.0429(17) Uani 1 1 d . . . . .
O11 O 0.3913(5) 0.2499(4) 0.8643(2) 0.0412(17) Uani 1 1 d . . . . .
O12 O 0.3305(5) 0.2771(4) 0.7938(2) 0.0465(19) Uani 1 1 d . . . . .
O13 O 0.3807(4) 0.4554(4) 0.8619(2) 0.0359(16) Uani 1 1 d . . . . .
O14 O 0.3090(4) 0.4726(4) 0.7928(2) 0.0339(15) Uani 1 1 d . . . . .
O15 O 0.4033(4) 0.5925(4) 0.8116(2) 0.0309(14) Uani 1 1 d . . . . .
O16 O 0.5028(4) 0.4997(4) 0.6302(2) 0.0372(16) Uani 1 1 d . . . . .
O17 O 0.3479(4) 0.4872(4) 0.6852(2) 0.0352(15) Uani 1 1 d . . . . .
O18 O 0.4701(5) 0.5799(4) 0.7030(2) 0.0392(16) Uani 1 1 d . . . . .
O19 O 0.6979(5) 0.5144(4) 0.6396(2) 0.0409(17) Uani 1 1 d . . . . .
O20 O 0.7989(5) 0.5091(4) 0.6951(3) 0.0423(17) Uani 1 1 d . . . . .
O21 O 0.6677(4) 0.6129(4) 0.7070(2) 0.0359(15) Uani 1 1 d . . . . .
O22 O 0.7267(4) 0.4755(4) 0.8034(2) 0.0419(17) Uani 1 1 d . . . . .
O23 O 0.5863(4) 0.4665(4) 0.8693(2) 0.0390(16) Uani 1 1 d . . . . .
O24 O 0.6113(5) 0.5954(5) 0.8131(2) 0.0437(18) Uani 1 1 d . . . . .
O25 O 0.5409(6) 0.3043(6) 0.7778(3) 0.071(3) Uani 1 1 d . U . . .
O26 O 0.5307(7) 0.4527(7) 0.7803(3) 0.081(3) Uani 1 1 d . U . . .
O27 O 0.6452(4) 0.3926(4) 0.7184(2) 0.0343(15) Uani 1 1 d . . . . .
O28 O 0.4918(4) 0.3828(4) 0.7156(2) 0.0350(15) Uani 1 1 d . . . . .
O30 O 0.9234(5) 0.4143(5) 0.7500(3) 0.0433(17) Uani 1 1 d . . . . .
O31 O 0.4656(6) 0.3294(6) 0.9381(3) 0.065(2) Uani 1 1 d . U . . .
O32 O 0.1811(5) 0.3414(5) 0.7466(3) 0.0452(18) Uani 1 1 d . . . . .
O33 O 0.6666(5) 0.4199(5) 0.5600(2) 0.0450(17) Uani 1 1 d D U . . .
O34 O 0.5011(8) 0.7522(7) 0.7449(5) 0.099(3) Uani 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O9 2.224(6) . ?
Dy1 O13 2.233(6) . ?
Dy1 O23 2.261(7) . ?
Dy1 O11 2.291(6) . ?
Dy1 O31 2.335(9) . ?
Dy1 O25 2.520(9) . ?
Dy1 O26 2.595(10) . ?
Dy2 O29 2.161(19) . ?
Dy2 O6 2.186(7) . ?
Dy2 O10 2.205(6) . ?
Dy2 O2 2.223(6) . ?
Dy2 O7 2.231(6) . ?
Dy2 O29' 2.26(2) . ?
Dy2 O25 2.548(10) . ?
Dy3 O22 2.212(6) . ?
Dy3 O8 2.243(6) . ?
Dy3 O20 2.252(7) . ?
Dy3 O30 2.274(7) . ?
Dy3 O5 2.278(6) . ?
Dy3 O27 2.324(6) . ?
Dy4 O18 2.194(7) . ?
Dy4 O24 2.211(6) . ?
Dy4 O15 2.220(6) . ?
Dy4 O21 2.231(6) . ?
Dy4 O34 2.262(12) . ?
Dy4 O26 2.539(11) . ?
Dy5 O12 2.188(7) . ?
Dy5 O1 2.220(6) . ?
Dy5 O14 2.232(6) . ?
Dy5 O17 2.254(6) . ?
Dy5 O32 2.318(7) . ?
Dy5 O28 2.337(6) . ?
Dy6 O3 2.228(6) . ?
Dy6 O19 2.239(6) . ?
Dy6 O16 2.279(6) . ?
Dy6 O4 2.299(6) . ?
Dy6 O33 2.354(7) . ?
Dy6 O28 2.479(7) . ?
Dy6 O27 2.494(6) . ?
P1 O1 1.519(7) . ?
P1 O2 1.524(7) . ?
P1 O3 1.529(7) . ?
P1 C1 1.823(10) . ?
P2 O4 1.507(7) . ?
P2 O6 1.510(7) . ?
P2 O5 1.517(7) . ?
P2 C15 1.864(11) . ?
P3 O8 1.517(7) . ?
P3 O7 1.519(7) . ?
P3 O9 1.525(7) . ?
P3 C29 1.835(10) . ?
P4 O12 1.513(7) . ?
P4 O10 1.514(7) . ?
P4 O11 1.515(7) . ?
P4 C43 1.841(10) . ?
P5 O13 1.520(6) . ?
P5 O15 1.522(7) . ?
P5 O14 1.534(7) . ?
P5 C57 1.847(9) . ?
P6 O16 1.509(7) . ?
P6 O18 1.521(7) . ?
P6 O17 1.522(7) . ?
P6 C71 1.838(10) . ?
P7 O21 1.516(7) . ?
P7 O20 1.520(7) . ?
P7 O19 1.521(7) . ?
P7 C85 1.822(10) . ?
P8 O23 1.510(7) . ?
P8 O22 1.526(7) . ?
P8 O24 1.531(7) . ?
P8 C99 1.838(10) . ?
P9 O27 1.440(7) . ?
P9 O28 1.446(7) . ?
P9 O25 1.483(9) . ?
P9 O26 1.513(10) . ?
C1 C14 1.417(14) . ?
C1 C2 1.421(14) . ?
C2 C3 1.416(16) . ?
C2 C7 1.448(14) . ?
C3 C4 1.392(15) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(18) . ?
C4 H4 0.9500 . ?
C5 C6 1.316(19) . ?
C5 H5 0.9500 . ?
C6 C7 1.448(16) . ?
C6 H6 0.9500 . ?
C7 C8 1.342(17) . ?
C8 C9 1.377(16) . ?
C8 H8 0.9500 . ?
C9 C10 1.426(17) . ?
C9 C14 1.457(14) . ?
C10 C11 1.343(19) . ?
C10 H10 0.9500 . ?
C11 C12 1.416(17) . ?
C11 H11 0.9500 . ?
C12 C13 1.365(15) . ?
C12 H12 0.9500 . ?
C13 C14 1.423(15) . ?
C13 H13 0.9500 . ?
C15 C16 1.401(15) . ?
C15 C28 1.418(15) . ?
C16 C21 1.437(14) . ?
C16 C17 1.450(15) . ?
C17 C18 1.358(15) . ?
C17 H17 0.9500 . ?
C18 C19 1.421(16) . ?
C18 H18 0.9500 . ?
C19 C20 1.337(18) . ?
C19 H19 0.9500 . ?
C20 C21 1.427(17) . ?
C20 H20 0.9500 . ?
C21 C22 1.377(17) . ?
C22 C23 1.385(17) . ?
C22 H22 0.9500 . ?
C23 C24 1.419(17) . ?
C23 C28 1.421(14) . ?
C24 C25 1.33(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.434(18) . ?
C25 H25 0.9500 . ?
C26 C27 1.361(15) . ?
C26 H26 0.9500 . ?
C27 C28 1.428(16) . ?
C27 H27 0.9500 . ?
C29 C30 1.414(15) . ?
C29 C42 1.420(15) . ?
C30 C35 1.432(14) . ?
C30 C31 1.443(16) . ?
C31 C32 1.354(15) . ?
C31 H31 0.9500 . ?
C32 C33 1.429(16) . ?
C32 H32 0.9500 . ?
C33 C34 1.334(18) . ?
C33 H33 0.9500 . ?
C34 C35 1.405(18) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(18) . ?
C36 C37 1.40(2) . ?
C36 H36 0.9500 . ?
C37 C42 1.432(16) . ?
C37 C38 1.436(19) . ?
C38 C39 1.30(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.41(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.368(17) . ?
C40 H40 0.9500 . ?
C41 C42 1.389(18) . ?
C41 H41 0.9500 . ?
C43 C56 1.411(14) . ?
C43 C44 1.431(14) . ?
C44 C49 1.436(13) . ?
C44 C45 1.442(14) . ?
C45 C46 1.355(14) . ?
C45 H45 0.9500 . ?
C46 C47 1.418(15) . ?
C46 H46 0.9500 . ?
C47 C48 1.344(16) . ?
C47 H47 0.9500 . ?
C48 C49 1.419(15) . ?
C48 H48 0.9500 . ?
C49 C50 1.393(15) . ?
C50 C51 1.380(15) . ?
C50 H50 0.9500 . ?
C51 C52 1.412(15) . ?
C51 C56 1.447(14) . ?
C52 C53 1.340(18) . ?
C52 H52 0.9500 . ?
C53 C54 1.428(17) . ?
C53 H53 0.9500 . ?
C54 C55 1.363(14) . ?
C54 H54 0.9500 . ?
C55 C56 1.433(14) . ?
C55 H55 0.9500 . ?
C57 C58 1.418(13) . ?
C57 C70 1.427(13) . ?
C58 C59 1.427(15) . ?
C58 C63 1.440(13) . ?
C59 C60 1.370(16) . ?
C59 H59 0.9500 . ?
C60 C61 1.435(17) . ?
C60 H60 0.9500 . ?
C61 C62 1.330(17) . ?
C61 H61 0.9500 . ?
C62 C63 1.420(14) . ?
C62 H62 0.9500 . ?
C63 C64 1.386(15) . ?
C64 C65 1.383(14) . ?
C64 H64 0.9500 . ?
C65 C66 1.425(14) . ?
C65 C70 1.438(13) . ?
C66 C67 1.355(15) . ?
C66 H66 0.9500 . ?
C67 C68 1.404(14) . ?
C67 H67 0.9500 . ?
C68 C69 1.359(14) . ?
C68 H68 0.9500 . ?
C69 C70 1.430(13) . ?
C69 H69 0.9500 . ?
C71 C72 1.419(14) . ?
C71 C84 1.426(15) . ?
C72 C73 1.441(15) . ?
C72 C77 1.449(14) . ?
C73 C74 1.363(15) . ?
C73 H73 0.9500 . ?
C74 C75 1.399(17) . ?
C74 H74 0.9500 . ?
C75 C76 1.361(18) . ?
C75 H75 0.9500 . ?
C76 C77 1.431(16) . ?
C76 H76 0.9500 . ?
C77 C78 1.383(16) . ?
C78 C79 1.382(15) . ?
C78 H78 0.9500 . ?
C79 C80 1.422(16) . ?
C79 C84 1.439(14) . ?
C80 C81 1.335(17) . ?
C80 H80 0.9500 . ?
C81 C82 1.415(16) . ?
C81 H81 0.9500 . ?
C82 C83 1.363(15) . ?
C82 H82 0.9500 . ?
C83 C84 1.421(14) . ?
C83 H83 0.9500 . ?
C85 C98 1.419(14) . ?
C85 C86 1.429(14) . ?
C86 C87 1.407(15) . ?
C86 C91 1.431(15) . ?
C87 C88 1.392(17) . ?
C87 H87 0.9500 . ?
C88 C89 1.38(2) . ?
C88 H88 0.9500 . ?
C89 C90 1.32(2) . ?
C89 H89 0.9500 . ?
C90 C91 1.445(18) . ?
C90 H90 0.9500 . ?
C91 C92 1.377(16) . ?
C92 C93 1.378(16) . ?
C92 H92 0.9500 . ?
C93 C94 1.406(16) . ?
C93 C98 1.446(14) . ?
C94 C95 1.340(18) . ?
C94 H94 0.9500 . ?
C95 C96 1.412(17) . ?
C95 H95 0.9500 . ?
C96 C97 1.364(14) . ?
C96 H96 0.9500 . ?
C97 C98 1.420(15) . ?
C97 H97 0.9500 . ?
C99 C100 1.412(14) . ?
C99 C112 1.422(15) . ?
C100 C101 1.420(16) . ?
C100 C105 1.451(14) . ?
C101 C102 1.355(15) . ?
C101 H101 0.9500 . ?
C102 C103 1.404(18) . ?
C102 H102 0.9500 . ?
C103 C104 1.318(19) . ?
C103 H103 0.9500 . ?
C104 C105 1.432(16) . ?
C104 H104 0.9500 . ?
C105 C106 1.339(17) . ?
C106 C107 1.387(17) . ?
C106 H106 0.9500 . ?
C107 C108 1.427(17) . ?
C107 C112 1.454(14) . ?
C108 C109 1.315(19) . ?
C108 H108 0.9500 . ?
C109 C110 1.420(19) . ?
C109 H109 0.9500 . ?
C110 C111 1.369(16) . ?
C110 H110 0.9500 . ?
C111 C112 1.423(16) . ?
C111 H111 0.9500 . ?
O29 C113 1.33(4) . ?
C113 N1 1.39(2) . ?
C113 H113 0.9500 . ?
C114 N1 1.471(17) . ?
C114 H11A 0.9800 . ?
C114 H11B 0.9800 . ?
C114 H11C 0.9800 . ?
C115 N1 1.469(17) . ?
C115 H11D 0.9800 . ?
C115 H11E 0.9800 . ?
C115 H11F 0.9800 . ?
O29' C131 1.263(14) . ?
C131 N1' 1.40(2) . ?
C131 H131 0.9500 . ?
C132 N1' 1.474(17) . ?
C132 H13A 0.9800 . ?
C132 H13B 0.9800 . ?
C132 H13C 0.9800 . ?
C133 N1' 1.472(18) . ?
C133 H13D 0.9800 . ?
C133 H13E 0.9800 . ?
C133 H13F 0.9800 . ?
C116 O30 1.255(12) . ?
C116 N2 1.302(13) . ?
C116 H116 0.9500 . ?
C117 N2 1.443(14) . ?
C117 H11G 0.9800 . ?
C117 H11H 0.9800 . ?
C117 H11I 0.9800 . ?
C118 N2 1.460(13) . ?
C118 H11J 0.9800 . ?
C118 H11K 0.9800 . ?
C118 H11L 0.9800 . ?
C119 O31 1.193(15) . ?
C119 N3 1.329(19) . ?
C119 H119 0.9500 . ?
C120 N3 1.446(14) . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C121 N3 1.448(14) . ?
C121 H12D 0.9800 . ?
C121 H12E 0.9800 . ?
C121 H12F 0.9800 . ?
C122 O32 1.258(13) . ?
C122 N4 1.314(13) . ?
C122 H122 0.9500 . ?
C123 N4 1.442(14) . ?
C123 H12G 0.9800 . ?
C123 H12H 0.9800 . ?
C123 H12I 0.9800 . ?
C124 N4 1.451(14) . ?
C124 H12J 0.9800 . ?
C124 H12K 0.9800 . ?
C124 H12L 0.9800 . ?
C125 O33 1.254(11) . ?
C125 N5 1.301(13) . ?
C125 H125 0.9500 . ?
C126 N5 1.465(14) . ?
C126 H12M 0.9800 . ?
C126 H12N 0.9800 . ?
C126 H12O 0.9800 . ?
C127 N5 1.458(15) . ?
C127 H12P 0.9800 . ?
C127 H12Q 0.9800 . ?
C127 H12R 0.9800 . ?
C128 N6 1.19(2) . ?
C128 O34 1.263(13) . ?
C128 H128 0.9500 . ?
C129 N6 1.57(2) . ?
C129 H12S 0.9800 . ?
C129 H12T 0.9800 . ?
C129 H12U 0.9800 . ?
C130 N6 1.37(2) . ?
C130 H13G 0.9800 . ?
C130 H13H 0.9800 . ?
C130 H13I 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O9 Dy1 O13 176.3(2) . . ?
O9 Dy1 O23 87.5(3) . . ?
O13 Dy1 O23 90.0(2) . . ?
O9 Dy1 O11 91.8(3) . . ?
O13 Dy1 O11 90.0(3) . . ?
O23 Dy1 O11 167.3(2) . . ?
O9 Dy1 O31 81.2(3) . . ?
O13 Dy1 O31 96.0(3) . . ?
O23 Dy1 O31 86.2(3) . . ?
O11 Dy1 O31 81.2(3) . . ?
O9 Dy1 O25 73.0(3) . . ?
O13 Dy1 O25 110.5(3) . . ?
O23 Dy1 O25 112.6(3) . . ?
O11 Dy1 O25 79.2(3) . . ?
O31 Dy1 O25 146.9(3) . . ?
O9 Dy1 O26 108.7(3) . . ?
O13 Dy1 O26 73.2(3) . . ?
O23 Dy1 O26 75.2(3) . . ?
O11 Dy1 O26 116.8(3) . . ?
O31 Dy1 O26 158.2(3) . . ?
O25 Dy1 O26 53.9(3) . . ?
O29 Dy2 O6 89.3(7) . . ?
O29 Dy2 O10 109.8(7) . . ?
O6 Dy2 O10 160.9(3) . . ?
O29 Dy2 O2 98.0(11) . . ?
O6 Dy2 O2 87.8(2) . . ?
O10 Dy2 O2 88.0(2) . . ?
O29 Dy2 O7 89.0(11) . . ?
O6 Dy2 O7 87.8(2) . . ?
O10 Dy2 O7 93.9(2) . . ?
O2 Dy2 O7 171.7(2) . . ?
O6 Dy2 O29' 99.0(8) . . ?
O10 Dy2 O29' 100.0(9) . . ?
O2 Dy2 O29' 98.6(13) . . ?
O7 Dy2 O29' 89.1(13) . . ?
O29 Dy2 O25 164.5(11) . . ?
O6 Dy2 O25 87.1(3) . . ?
O10 Dy2 O25 74.9(3) . . ?
O2 Dy2 O25 96.9(2) . . ?
O7 Dy2 O25 75.9(2) . . ?
O29' Dy2 O25 163.6(12) . . ?
O22 Dy3 O8 89.1(3) . . ?
O22 Dy3 O20 89.9(3) . . ?
O8 Dy3 O20 178.1(2) . . ?
O22 Dy3 O30 90.5(2) . . ?
O8 Dy3 O30 95.4(2) . . ?
O20 Dy3 O30 86.3(2) . . ?
O22 Dy3 O5 174.3(3) . . ?
O8 Dy3 O5 85.7(2) . . ?
O20 Dy3 O5 95.2(3) . . ?
O30 Dy3 O5 92.4(2) . . ?
O22 Dy3 O27 96.1(2) . . ?
O8 Dy3 O27 100.3(2) . . ?
O20 Dy3 O27 78.2(2) . . ?
O30 Dy3 O27 163.0(2) . . ?
O5 Dy3 O27 82.3(2) . . ?
O18 Dy4 O24 158.8(3) . . ?
O18 Dy4 O15 91.2(2) . . ?
O24 Dy4 O15 91.0(2) . . ?
O18 Dy4 O21 87.9(2) . . ?
O24 Dy4 O21 86.9(2) . . ?
O15 Dy4 O21 171.8(2) . . ?
O18 Dy4 O34 88.1(4) . . ?
O24 Dy4 O34 112.9(4) . . ?
O15 Dy4 O34 92.1(3) . . ?
O21 Dy4 O34 96.1(3) . . ?
O18 Dy4 O26 86.3(3) . . ?
O24 Dy4 O26 73.7(3) . . ?
O15 Dy4 O26 75.9(3) . . ?
O21 Dy4 O26 95.9(3) . . ?
O34 Dy4 O26 166.6(4) . . ?
O12 Dy5 O1 92.1(3) . . ?
O12 Dy5 O14 87.5(3) . . ?
O1 Dy5 O14 177.1(2) . . ?
O12 Dy5 O17 172.7(2) . . ?
O1 Dy5 O17 92.7(2) . . ?
O14 Dy5 O17 87.5(2) . . ?
O12 Dy5 O32 85.9(3) . . ?
O1 Dy5 O32 87.0(2) . . ?
O14 Dy5 O32 95.8(2) . . ?
O17 Dy5 O32 100.0(2) . . ?
O12 Dy5 O28 94.2(3) . . ?
O1 Dy5 O28 77.9(2) . . ?
O14 Dy5 O28 99.3(2) . . ?
O17 Dy5 O28 81.3(2) . . ?
O32 Dy5 O28 164.9(2) . . ?
O3 Dy6 O19 170.5(2) . . ?
O3 Dy6 O16 92.2(2) . . ?
O19 Dy6 O16 84.7(2) . . ?
O3 Dy6 O4 89.1(2) . . ?
O19 Dy6 O4 91.3(3) . . ?
O16 Dy6 O4 163.6(2) . . ?
O3 Dy6 O33 90.0(2) . . ?
O19 Dy6 O33 80.7(2) . . ?
O16 Dy6 O33 84.9(2) . . ?
O4 Dy6 O33 78.7(2) . . ?
O3 Dy6 O28 76.6(2) . . ?
O19 Dy6 O28 111.5(2) . . ?
O16 Dy6 O28 78.4(2) . . ?
O4 Dy6 O28 117.7(2) . . ?
O33 Dy6 O28 158.1(2) . . ?
O3 Dy6 O27 114.2(2) . . ?
O19 Dy6 O27 75.1(2) . . ?
O16 Dy6 O27 116.6(2) . . ?
O4 Dy6 O27 77.5(2) . . ?
O33 Dy6 O27 145.4(2) . . ?
O28 Dy6 O27 56.4(2) . . ?
O1 P1 O2 111.0(4) . . ?
O1 P1 O3 112.5(4) . . ?
O2 P1 O3 111.6(4) . . ?
O1 P1 C1 108.0(4) . . ?
O2 P1 C1 106.3(4) . . ?
O3 P1 C1 107.0(4) . . ?
O4 P2 O6 111.4(4) . . ?
O4 P2 O5 110.2(4) . . ?
O6 P2 O5 112.9(4) . . ?
O4 P2 C15 110.4(5) . . ?
O6 P2 C15 103.7(5) . . ?
O5 P2 C15 108.0(4) . . ?
O8 P3 O7 111.4(4) . . ?
O8 P3 O9 112.8(4) . . ?
O7 P3 O9 111.6(4) . . ?
O8 P3 C29 107.5(4) . . ?
O7 P3 C29 109.3(4) . . ?
O9 P3 C29 103.8(4) . . ?
O12 P4 O10 112.6(4) . . ?
O12 P4 O11 111.1(4) . . ?
O10 P4 O11 111.6(4) . . ?
O12 P4 C43 104.6(4) . . ?
O10 P4 C43 105.5(4) . . ?
O11 P4 C43 111.0(4) . . ?
O13 P5 O15 111.6(4) . . ?
O13 P5 O14 112.6(4) . . ?
O15 P5 O14 111.2(4) . . ?
O13 P5 C57 105.2(4) . . ?
O15 P5 C57 109.8(4) . . ?
O14 P5 C57 106.2(4) . . ?
O16 P6 O18 110.9(4) . . ?
O16 P6 O17 112.4(4) . . ?
O18 P6 O17 111.9(4) . . ?
O16 P6 C71 111.0(4) . . ?
O18 P6 C71 105.3(4) . . ?
O17 P6 C71 104.9(4) . . ?
O21 P7 O20 112.5(4) . . ?
O21 P7 O19 113.3(4) . . ?
O20 P7 O19 110.6(4) . . ?
O21 P7 C85 108.0(4) . . ?
O20 P7 C85 108.3(4) . . ?
O19 P7 C85 103.6(4) . . ?
O23 P8 O22 112.1(4) . . ?
O23 P8 O24 111.3(4) . . ?
O22 P8 O24 111.7(4) . . ?
O23 P8 C99 110.0(4) . . ?
O22 P8 C99 104.7(4) . . ?
O24 P8 C99 106.7(4) . . ?
O27 P9 O28 109.0(4) . . ?
O27 P9 O25 112.8(5) . . ?
O28 P9 O25 111.6(5) . . ?
O27 P9 O26 110.5(5) . . ?
O28 P9 O26 111.5(5) . . ?
O25 P9 O26 101.3(6) . . ?
C14 C1 C2 119.2(9) . . ?
C14 C1 P1 116.0(8) . . ?
C2 C1 P1 124.7(8) . . ?
C3 C2 C1 123.4(10) . . ?
C3 C2 C7 116.5(10) . . ?
C1 C2 C7 120.0(11) . . ?
C4 C3 C2 120.7(12) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C5 C4 C3 121.9(14) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C6 C5 C4 119.5(13) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 C7 122.3(12) . . ?
C5 C6 H6 118.9 . . ?
C7 C6 H6 118.9 . . ?
C8 C7 C2 118.8(11) . . ?
C8 C7 C6 122.5(11) . . ?
C2 C7 C6 118.7(12) . . ?
C7 C8 C9 123.7(11) . . ?
C7 C8 H8 118.1 . . ?
C9 C8 H8 118.1 . . ?
C8 C9 C10 123.2(11) . . ?
C8 C9 C14 119.4(11) . . ?
C10 C9 C14 117.4(12) . . ?
C11 C10 C9 122.9(12) . . ?
C11 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
C10 C11 C12 119.5(13) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C13 C12 C11 120.8(13) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 121.3(11) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C1 C14 C13 123.8(9) . . ?
C1 C14 C9 118.4(10) . . ?
C13 C14 C9 117.8(10) . . ?
C16 C15 C28 119.2(10) . . ?
C16 C15 P2 123.8(8) . . ?
C28 C15 P2 117.0(9) . . ?
C15 C16 C21 120.3(11) . . ?
C15 C16 C17 124.1(10) . . ?
C21 C16 C17 115.6(10) . . ?
C18 C17 C16 121.5(11) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C17 C18 C19 121.4(13) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C20 C19 C18 119.4(12) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C19 C20 C21 121.6(12) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C22 C21 C20 120.7(11) . . ?
C22 C21 C16 118.8(11) . . ?
C20 C21 C16 120.4(12) . . ?
C21 C22 C23 122.5(11) . . ?
C21 C22 H22 118.7 . . ?
C23 C22 H22 118.7 . . ?
C22 C23 C24 121.3(12) . . ?
C22 C23 C28 119.0(11) . . ?
C24 C23 C28 119.6(13) . . ?
C25 C24 C23 122.7(13) . . ?
C25 C24 H24 118.6 . . ?
C23 C24 H24 118.6 . . ?
C24 C25 C26 118.6(11) . . ?
C24 C25 H25 120.7 . . ?
C26 C25 H25 120.7 . . ?
C27 C26 C25 120.8(13) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C26 C27 C28 121.5(12) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 H27 119.3 . . ?
C15 C28 C23 120.2(11) . . ?
C15 C28 C27 122.9(10) . . ?
C23 C28 C27 116.8(10) . . ?
C30 C29 C42 119.3(10) . . ?
C30 C29 P3 116.7(8) . . ?
C42 C29 P3 123.5(9) . . ?
C29 C30 C35 120.6(11) . . ?
C29 C30 C31 123.9(9) . . ?
C35 C30 C31 115.5(11) . . ?
C32 C31 C30 122.0(11) . . ?
C32 C31 H31 119.0 . . ?
C30 C31 H31 119.0 . . ?
C31 C32 C33 120.0(13) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C34 C33 C32 120.1(12) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 121.3(12) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 H34 119.4 . . ?
C36 C35 C34 121.2(12) . . ?
C36 C35 C30 118.0(12) . . ?
C34 C35 C30 120.8(13) . . ?
C35 C36 C37 123.8(12) . . ?
C35 C36 H36 118.1 . . ?
C37 C36 H36 118.1 . . ?
C36 C37 C42 117.7(12) . . ?
C36 C37 C38 122.0(13) . . ?
C42 C37 C38 120.1(15) . . ?
C39 C38 C37 122.4(14) . . ?
C39 C38 H38 118.8 . . ?
C37 C38 H38 118.8 . . ?
C38 C39 C40 119.6(15) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 H39 120.2 . . ?
C41 C40 C39 118.6(16) . . ?
C41 C40 H40 120.7 . . ?
C39 C40 H40 120.7 . . ?
C40 C41 C42 125.7(14) . . ?
C40 C41 H41 117.2 . . ?
C42 C41 H41 117.2 . . ?
C41 C42 C29 126.0(11) . . ?
C41 C42 C37 113.5(12) . . ?
C29 C42 C37 120.5(12) . . ?
C56 C43 C44 118.6(9) . . ?
C56 C43 P4 125.3(8) . . ?
C44 C43 P4 115.8(7) . . ?
C43 C44 C49 120.7(9) . . ?
C43 C44 C45 123.4(9) . . ?
C49 C44 C45 115.9(9) . . ?
C46 C45 C44 122.2(10) . . ?
C46 C45 H45 118.9 . . ?
C44 C45 H45 118.9 . . ?
C45 C46 C47 121.0(11) . . ?
C45 C46 H46 119.5 . . ?
C47 C46 H46 119.5 . . ?
C48 C47 C46 118.7(11) . . ?
C48 C47 H47 120.7 . . ?
C46 C47 H47 120.7 . . ?
C47 C48 C49 122.9(10) . . ?
C47 C48 H48 118.6 . . ?
C49 C48 H48 118.6 . . ?
C50 C49 C48 122.0(10) . . ?
C50 C49 C44 118.5(9) . . ?
C48 C49 C44 119.3(10) . . ?
C51 C50 C49 122.5(9) . . ?
C51 C50 H50 118.7 . . ?
C49 C50 H50 118.7 . . ?
C50 C51 C52 122.2(11) . . ?
C50 C51 C56 119.4(9) . . ?
C52 C51 C56 118.3(11) . . ?
C53 C52 C51 124.2(12) . . ?
C53 C52 H52 117.9 . . ?
C51 C52 H52 117.9 . . ?
C52 C53 C54 118.1(11) . . ?
C52 C53 H53 120.9 . . ?
C54 C53 H53 120.9 . . ?
C55 C54 C53 120.7(12) . . ?
C55 C54 H54 119.7 . . ?
C53 C54 H54 119.7 . . ?
C54 C55 C56 122.2(10) . . ?
C54 C55 H55 118.9 . . ?
C56 C55 H55 118.9 . . ?
C43 C56 C55 123.4(9) . . ?
C43 C56 C51 120.2(9) . . ?
C55 C56 C51 116.4(9) . . ?
C58 C57 C70 119.5(8) . . ?
C58 C57 P5 124.9(8) . . ?
C70 C57 P5 115.6(6) . . ?
C57 C58 C59 123.7(9) . . ?
C57 C58 C63 119.1(9) . . ?
C59 C58 C63 117.2(9) . . ?
C60 C59 C58 120.2(11) . . ?
C60 C59 H59 119.9 . . ?
C58 C59 H59 119.9 . . ?
C59 C60 C61 121.8(12) . . ?
C59 C60 H60 119.1 . . ?
C61 C60 H60 119.1 . . ?
C62 C61 C60 118.9(11) . . ?
C62 C61 H61 120.5 . . ?
C60 C61 H61 120.5 . . ?
C61 C62 C63 122.0(11) . . ?
C61 C62 H62 119.0 . . ?
C63 C62 H62 119.0 . . ?
C64 C63 C62 119.7(10) . . ?
C64 C63 C58 120.4(9) . . ?
C62 C63 C58 119.9(10) . . ?
C65 C64 C63 121.4(9) . . ?
C65 C64 H64 119.3 . . ?
C63 C64 H64 119.3 . . ?
C64 C65 C66 120.7(9) . . ?
C64 C65 C70 119.8(10) . . ?
C66 C65 C70 119.5(10) . . ?
C67 C66 C65 121.5(10) . . ?
C67 C66 H66 119.3 . . ?
C65 C66 H66 119.3 . . ?
C66 C67 C68 118.9(10) . . ?
C66 C67 H67 120.5 . . ?
C68 C67 H67 120.5 . . ?
C69 C68 C67 122.4(10) . . ?
C69 C68 H68 118.8 . . ?
C67 C68 H68 118.8 . . ?
C68 C69 C70 120.7(9) . . ?
C68 C69 H69 119.6 . . ?
C70 C69 H69 119.6 . . ?
C57 C70 C69 123.4(8) . . ?
C57 C70 C65 119.7(9) . . ?
C69 C70 C65 116.9(9) . . ?
C72 C71 C84 119.2(9) . . ?
C72 C71 P6 123.7(8) . . ?
C84 C71 P6 117.1(8) . . ?
C71 C72 C73 123.9(9) . . ?
C71 C72 C77 119.3(10) . . ?
C73 C72 C77 116.8(10) . . ?
C74 C73 C72 121.2(11) . . ?
C74 C73 H73 119.4 . . ?
C72 C73 H73 119.4 . . ?
C73 C74 C75 121.8(13) . . ?
C73 C74 H74 119.1 . . ?
C75 C74 H74 119.1 . . ?
C76 C75 C74 119.2(12) . . ?
C76 C75 H75 120.4 . . ?
C74 C75 H75 120.4 . . ?
C75 C76 C77 122.1(11) . . ?
C75 C76 H76 119.0 . . ?
C77 C76 H76 119.0 . . ?
C78 C77 C76 121.8(10) . . ?
C78 C77 C72 119.7(10) . . ?
C76 C77 C72 118.5(11) . . ?
C79 C78 C77 121.8(9) . . ?
C79 C78 H78 119.1 . . ?
C77 C78 H78 119.1 . . ?
C78 C79 C80 121.3(10) . . ?
C78 C79 C84 120.0(10) . . ?
C80 C79 C84 118.7(11) . . ?
C81 C80 C79 122.2(11) . . ?
C81 C80 H80 118.9 . . ?
C79 C80 H80 118.9 . . ?
C80 C81 C82 120.0(12) . . ?
C80 C81 H81 120.0 . . ?
C82 C81 H81 120.0 . . ?
C83 C82 C81 120.1(11) . . ?
C83 C82 H82 120.0 . . ?
C81 C82 H82 120.0 . . ?
C82 C83 C84 122.1(10) . . ?
C82 C83 H83 118.9 . . ?
C84 C83 H83 118.9 . . ?
C83 C84 C71 123.6(9) . . ?
C83 C84 C79 116.9(10) . . ?
C71 C84 C79 119.5(10) . . ?
C98 C85 C86 118.5(9) . . ?
C98 C85 P7 118.0(7) . . ?
C86 C85 P7 123.5(8) . . ?
C87 C86 C85 123.0(10) . . ?
C87 C86 C91 117.4(10) . . ?
C85 C86 C91 119.5(10) . . ?
C88 C87 C86 120.0(12) . . ?
C88 C87 H87 120.0 . . ?
C86 C87 H87 120.0 . . ?
C89 C88 C87 122.1(14) . . ?
C89 C88 H88 119.0 . . ?
C87 C88 H88 119.0 . . ?
C90 C89 C88 119.9(14) . . ?
C90 C89 H89 120.1 . . ?
C88 C89 H89 120.1 . . ?
C89 C90 C91 121.3(13) . . ?
C89 C90 H90 119.4 . . ?
C91 C90 H90 119.4 . . ?
C92 C91 C86 120.5(11) . . ?
C92 C91 C90 120.4(11) . . ?
C86 C91 C90 119.1(12) . . ?
C91 C92 C93 121.3(10) . . ?
C91 C92 H92 119.4 . . ?
C93 C92 H92 119.4 . . ?
C92 C93 C94 120.6(11) . . ?
C92 C93 C98 120.0(10) . . ?
C94 C93 C98 119.3(11) . . ?
C95 C94 C93 121.8(11) . . ?
C95 C94 H94 119.1 . . ?
C93 C94 H94 119.1 . . ?
C94 C95 C96 119.7(11) . . ?
C94 C95 H95 120.2 . . ?
C96 C95 H95 120.2 . . ?
C97 C96 C95 120.9(12) . . ?
C97 C96 H96 119.6 . . ?
C95 C96 H96 119.6 . . ?
C96 C97 C98 121.1(11) . . ?
C96 C97 H97 119.5 . . ?
C98 C97 H97 119.5 . . ?
C85 C98 C97 123.7(9) . . ?
C85 C98 C93 119.5(10) . . ?
C97 C98 C93 116.8(10) . . ?
C100 C99 C112 118.5(9) . . ?
C100 C99 P8 124.3(8) . . ?
C112 C99 P8 117.1(8) . . ?
C99 C100 C101 124.5(10) . . ?
C99 C100 C105 119.5(11) . . ?
C101 C100 C105 116.0(10) . . ?
C102 C101 C100 122.1(12) . . ?
C102 C101 H101 119.0 . . ?
C100 C101 H101 119.0 . . ?
C101 C102 C103 121.9(14) . . ?
C101 C102 H102 119.1 . . ?
C103 C102 H102 119.1 . . ?
C104 C103 C102 118.2(12) . . ?
C104 C103 H103 120.9 . . ?
C102 C103 H103 120.9 . . ?
C103 C104 C105 123.9(12) . . ?
C103 C104 H104 118.1 . . ?
C105 C104 H104 118.1 . . ?
C106 C105 C104 122.0(11) . . ?
C106 C105 C100 120.1(11) . . ?
C104 C105 C100 117.8(12) . . ?
C105 C106 C107 123.0(10) . . ?
C105 C106 H106 118.5 . . ?
C107 C106 H106 118.5 . . ?
C106 C107 C108 122.2(11) . . ?
C106 C107 C112 118.4(11) . . ?
C108 C107 C112 119.4(12) . . ?
C109 C108 C107 121.5(13) . . ?
C109 C108 H108 119.2 . . ?
C107 C108 H108 119.2 . . ?
C108 C109 C110 121.4(13) . . ?
C108 C109 H109 119.3 . . ?
C110 C109 H109 119.3 . . ?
C111 C110 C109 119.0(14) . . ?
C111 C110 H110 120.5 . . ?
C109 C110 H110 120.5 . . ?
C110 C111 C112 122.9(12) . . ?
C110 C111 H111 118.5 . . ?
C112 C111 H111 118.5 . . ?
C99 C112 C111 124.4(10) . . ?
C99 C112 C107 119.9(10) . . ?
C111 C112 C107 115.7(11) . . ?
C113 O29 Dy2 154(2) . . ?
O29 C113 N1 116(3) . . ?
O29 C113 H113 122.0 . . ?
N1 C113 H113 122.0 . . ?
N1 C114 H11A 109.5 . . ?
N1 C114 H11B 109.5 . . ?
H11A C114 H11B 109.5 . . ?
N1 C114 H11C 109.5 . . ?
H11A C114 H11C 109.5 . . ?
H11B C114 H11C 109.5 . . ?
N1 C115 H11D 109.5 . . ?
N1 C115 H11E 109.5 . . ?
H11D C115 H11E 109.5 . . ?
N1 C115 H11F 109.5 . . ?
H11D C115 H11F 109.5 . . ?
H11E C115 H11F 109.5 . . ?
C113 N1 C115 115(2) . . ?
C113 N1 C114 124.9(15) . . ?
C115 N1 C114 119.6(17) . . ?
C131 O29' Dy2 114(2) . . ?
O29' C131 N1' 121(3) . . ?
O29' C131 H131 119.5 . . ?
N1' C131 H131 119.5 . . ?
N1' C132 H13A 109.5 . . ?
N1' C132 H13B 109.5 . . ?
H13A C132 H13B 109.5 . . ?
N1' C132 H13C 109.5 . . ?
H13A C132 H13C 109.5 . . ?
H13B C132 H13C 109.5 . . ?
N1' C133 H13D 109.5 . . ?
N1' C133 H13E 109.5 . . ?
H13D C133 H13E 109.5 . . ?
N1' C133 H13F 109.5 . . ?
H13D C133 H13F 109.5 . . ?
H13E C133 H13F 109.5 . . ?
C131 N1' C133 125.0(15) . . ?
C131 N1' C132 124.4(15) . . ?
C133 N1' C132 111(3) . . ?
O30 C116 N2 123.9(10) . . ?
O30 C116 H116 118.1 . . ?
N2 C116 H116 118.1 . . ?
N2 C117 H11G 109.5 . . ?
N2 C117 H11H 109.5 . . ?
H11G C117 H11H 109.5 . . ?
N2 C117 H11I 109.5 . . ?
H11G C117 H11I 109.5 . . ?
H11H C117 H11I 109.5 . . ?
N2 C118 H11J 109.5 . . ?
N2 C118 H11K 109.5 . . ?
H11J C118 H11K 109.5 . . ?
N2 C118 H11L 109.5 . . ?
H11J C118 H11L 109.5 . . ?
H11K C118 H11L 109.5 . . ?
O31 C119 N3 123.6(12) . . ?
O31 C119 H119 118.2 . . ?
N3 C119 H119 118.2 . . ?
N3 C120 H12A 109.5 . . ?
N3 C120 H12B 109.5 . . ?
H12A C120 H12B 109.5 . . ?
N3 C120 H12C 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
N3 C121 H12D 109.5 . . ?
N3 C121 H12E 109.5 . . ?
H12D C121 H12E 109.5 . . ?
N3 C121 H12F 109.5 . . ?
H12D C121 H12F 109.5 . . ?
H12E C121 H12F 109.5 . . ?
O32 C122 N4 124.9(11) . . ?
O32 C122 H122 117.6 . . ?
N4 C122 H122 117.6 . . ?
N4 C123 H12G 109.5 . . ?
N4 C123 H12H 109.5 . . ?
H12G C123 H12H 109.5 . . ?
N4 C123 H12I 109.5 . . ?
H12G C123 H12I 109.5 . . ?
H12H C123 H12I 109.5 . . ?
N4 C124 H12J 109.5 . . ?
N4 C124 H12K 109.5 . . ?
H12J C124 H12K 109.5 . . ?
N4 C124 H12L 109.5 . . ?
H12J C124 H12L 109.5 . . ?
H12K C124 H12L 109.5 . . ?
O33 C125 N5 124.3(11) . . ?
O33 C125 H125 117.8 . . ?
N5 C125 H125 117.8 . . ?
N5 C126 H12M 109.5 . . ?
N5 C126 H12N 109.5 . . ?
H12M C126 H12N 109.5 . . ?
N5 C126 H12O 109.5 . . ?
H12M C126 H12O 109.5 . . ?
H12N C126 H12O 109.5 . . ?
N5 C127 H12P 109.5 . . ?
N5 C127 H12Q 109.5 . . ?
H12P C127 H12Q 109.5 . . ?
N5 C127 H12R 109.5 . . ?
H12P C127 H12R 109.5 . . ?
H12Q C127 H12R 109.5 . . ?
N6 C128 O34 137(2) . . ?
N6 C128 H128 111.4 . . ?
O34 C128 H128 111.4 . . ?
N6 C129 H12S 109.5 . . ?
N6 C129 H12T 109.5 . . ?
H12S C129 H12T 109.5 . . ?
N6 C129 H12U 109.5 . . ?
H12S C129 H12U 109.5 . . ?
H12T C129 H12U 109.5 . . ?
N6 C130 H13G 109.5 . . ?
N6 C130 H13H 109.5 . . ?
H13G C130 H13H 109.5 . . ?
N6 C130 H13I 109.5 . . ?
H13G C130 H13I 109.5 . . ?
H13H C130 H13I 109.5 . . ?
C116 N2 C117 122.0(9) . . ?
C116 N2 C118 120.2(10) . . ?
C117 N2 C118 117.8(9) . . ?
C119 N3 C120 122.6(9) . . ?
C119 N3 C121 122.5(10) . . ?
C120 N3 C121 114.8(15) . . ?
C122 N4 C123 121.3(10) . . ?
C122 N4 C124 122.0(11) . . ?
C123 N4 C124 116.6(10) . . ?
C125 N5 C127 121.9(11) . . ?
C125 N5 C126 120.8(9) . . ?
C127 N5 C126 117.2(10) . . ?
C128 N6 C130 143(2) . . ?
C128 N6 C129 114(2) . . ?
C130 N6 C129 103.8(18) . . ?
P1 O1 Dy5 136.8(4) . . ?
P1 O2 Dy2 151.4(4) . . ?
P1 O3 Dy6 137.7(4) . . ?
P2 O4 Dy6 129.6(4) . . ?
P2 O5 Dy3 127.3(4) . . ?
P2 O6 Dy2 173.0(5) . . ?
P3 O7 Dy2 137.8(4) . . ?
P3 O8 Dy3 146.8(4) . . ?
P3 O9 Dy1 143.6(4) . . ?
P4 O10 Dy2 139.9(5) . . ?
P4 O11 Dy1 127.9(4) . . ?
P4 O12 Dy5 162.4(5) . . ?
P5 O13 Dy1 141.7(4) . . ?
P5 O14 Dy5 150.0(4) . . ?
P5 O15 Dy4 137.0(4) . . ?
P6 O16 Dy6 130.4(4) . . ?
P6 O17 Dy5 128.6(4) . . ?
P6 O18 Dy4 172.0(4) . . ?
P7 O19 Dy6 140.5(4) . . ?
P7 O20 Dy3 135.7(4) . . ?
P7 O21 Dy4 149.5(4) . . ?
P8 O22 Dy3 156.8(4) . . ?
P8 O23 Dy1 134.9(4) . . ?
P8 O24 Dy4 141.1(4) . . ?
P9 O25 Dy1 104.5(5) . . ?
P9 O25 Dy2 122.1(5) . . ?
Dy1 O25 Dy2 133.4(3) . . ?
P9 O26 Dy1 100.3(5) . . ?
P9 O26 Dy4 125.3(6) . . ?
Dy1 O26 Dy4 134.5(4) . . ?
P9 O27 Dy3 127.3(4) . . ?
P9 O27 Dy6 97.1(3) . . ?
Dy3 O27 Dy6 135.5(3) . . ?
P9 O28 Dy5 126.4(4) . . ?
P9 O28 Dy6 97.5(3) . . ?
Dy5 O28 Dy6 136.0(3) . . ?
C116 O30 Dy3 154.0(7) . . ?
C119 O31 Dy1 127.6(10) . . ?
C122 O32 Dy5 133.0(7) . . ?
C125 O33 Dy6 128.6(7) . . ?
C128 O34 Dy4 143.8(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 P1 C1 C14 -170.6(7) . . . . ?
O2 P1 C1 C14 -51.5(8) . . . . ?
O3 P1 C1 C14 68.0(8) . . . . ?
O1 P1 C1 C2 4.9(10) . . . . ?
O2 P1 C1 C2 124.1(9) . . . . ?
O3 P1 C1 C2 -116.5(9) . . . . ?
C14 C1 C2 C3 -168.7(10) . . . . ?
P1 C1 C2 C3 15.9(15) . . . . ?
C14 C1 C2 C7 7.9(14) . . . . ?
P1 C1 C2 C7 -167.6(8) . . . . ?
C1 C2 C3 C4 -178.6(11) . . . . ?
C7 C2 C3 C4 4.8(16) . . . . ?
C2 C3 C4 C5 1.2(19) . . . . ?
C3 C4 C5 C6 -5(2) . . . . ?
C4 C5 C6 C7 2.2(19) . . . . ?
C3 C2 C7 C8 173.5(10) . . . . ?
C1 C2 C7 C8 -3.3(15) . . . . ?
C3 C2 C7 C6 -7.2(15) . . . . ?
C1 C2 C7 C6 176.0(9) . . . . ?
C5 C6 C7 C8 -176.8(12) . . . . ?
C5 C6 C7 C2 4.0(17) . . . . ?
C2 C7 C8 C9 -2.8(17) . . . . ?
C6 C7 C8 C9 178.0(10) . . . . ?
C7 C8 C9 C10 -177.2(11) . . . . ?
C7 C8 C9 C14 4.1(17) . . . . ?
C8 C9 C10 C11 178.3(12) . . . . ?
C14 C9 C10 C11 -3.0(18) . . . . ?
C9 C10 C11 C12 0(2) . . . . ?
C10 C11 C12 C13 4.0(19) . . . . ?
C11 C12 C13 C14 -3.8(18) . . . . ?
C2 C1 C14 C13 172.3(10) . . . . ?
P1 C1 C14 C13 -11.8(13) . . . . ?
C2 C1 C14 C9 -6.5(14) . . . . ?
P1 C1 C14 C9 169.3(7) . . . . ?
C12 C13 C14 C1 -178.6(10) . . . . ?
C12 C13 C14 C9 0.2(16) . . . . ?
C8 C9 C14 C1 0.8(15) . . . . ?
C10 C9 C14 C1 -178.0(10) . . . . ?
C8 C9 C14 C13 -178.2(10) . . . . ?
C10 C9 C14 C13 3.1(15) . . . . ?
O4 P2 C15 C16 -6.8(11) . . . . ?
O6 P2 C15 C16 112.7(10) . . . . ?
O5 P2 C15 C16 -127.3(9) . . . . ?
O4 P2 C15 C28 176.4(8) . . . . ?
O6 P2 C15 C28 -64.2(9) . . . . ?
O5 P2 C15 C28 55.8(9) . . . . ?
C28 C15 C16 C21 2.5(16) . . . . ?
P2 C15 C16 C21 -174.3(9) . . . . ?
C28 C15 C16 C17 178.2(10) . . . . ?
P2 C15 C16 C17 1.4(16) . . . . ?
C15 C16 C17 C18 -174.9(11) . . . . ?
C21 C16 C17 C18 1.0(17) . . . . ?
C16 C17 C18 C19 0.5(19) . . . . ?
C17 C18 C19 C20 -0.9(19) . . . . ?
C18 C19 C20 C21 -0.4(19) . . . . ?
C19 C20 C21 C22 178.3(12) . . . . ?
C19 C20 C21 C16 2.0(19) . . . . ?
C15 C16 C21 C22 -2.6(17) . . . . ?
C17 C16 C21 C22 -178.6(11) . . . . ?
C15 C16 C21 C20 173.8(11) . . . . ?
C17 C16 C21 C20 -2.2(16) . . . . ?
C20 C21 C22 C23 -175.3(11) . . . . ?
C16 C21 C22 C23 1.1(18) . . . . ?
C21 C22 C23 C24 176.3(12) . . . . ?
C21 C22 C23 C28 0.4(18) . . . . ?
C22 C23 C24 C25 -175.2(13) . . . . ?
C28 C23 C24 C25 0.6(19) . . . . ?
C23 C24 C25 C26 -1(2) . . . . ?
C24 C25 C26 C27 0.4(19) . . . . ?
C25 C26 C27 C28 0.4(18) . . . . ?
C16 C15 C28 C23 -1.0(16) . . . . ?
P2 C15 C28 C23 176.0(8) . . . . ?
C16 C15 C28 C27 -177.4(10) . . . . ?
P2 C15 C28 C27 -0.4(14) . . . . ?
C22 C23 C28 C15 -0.5(16) . . . . ?
C24 C23 C28 C15 -176.5(11) . . . . ?
C22 C23 C28 C27 176.1(10) . . . . ?
C24 C23 C28 C27 0.2(16) . . . . ?
C26 C27 C28 C15 175.9(11) . . . . ?
C26 C27 C28 C23 -0.6(16) . . . . ?
O8 P3 C29 C30 69.9(9) . . . . ?
O7 P3 C29 C30 -169.1(8) . . . . ?
O9 P3 C29 C30 -49.9(9) . . . . ?
O8 P3 C29 C42 -118.4(10) . . . . ?
O7 P3 C29 C42 2.7(11) . . . . ?
O9 P3 C29 C42 121.9(10) . . . . ?
C42 C29 C30 C35 -3.7(17) . . . . ?
P3 C29 C30 C35 168.4(9) . . . . ?
C42 C29 C30 C31 174.7(11) . . . . ?
P3 C29 C30 C31 -13.2(15) . . . . ?
C29 C30 C31 C32 177.7(11) . . . . ?
C35 C30 C31 C32 -3.8(16) . . . . ?
C30 C31 C32 C33 -0.4(17) . . . . ?
C31 C32 C33 C34 4.7(18) . . . . ?
C32 C33 C34 C35 -4(2) . . . . ?
C33 C34 C35 C36 179.9(13) . . . . ?
C33 C34 C35 C30 0(2) . . . . ?
C29 C30 C35 C36 2.6(17) . . . . ?
C31 C30 C35 C36 -175.9(11) . . . . ?
C29 C30 C35 C34 -177.4(11) . . . . ?
C31 C30 C35 C34 4.0(17) . . . . ?
C34 C35 C36 C37 -179.2(13) . . . . ?
C30 C35 C36 C37 1(2) . . . . ?
C35 C36 C37 C42 -3(2) . . . . ?
C35 C36 C37 C38 -178.0(14) . . . . ?
C36 C37 C38 C39 179.8(17) . . . . ?
C42 C37 C38 C39 5(3) . . . . ?
C37 C38 C39 C40 -4(3) . . . . ?
C38 C39 C40 C41 2(3) . . . . ?
C39 C40 C41 C42 -1(3) . . . . ?
C40 C41 C42 C29 -178.6(15) . . . . ?
C40 C41 C42 C37 2(2) . . . . ?
C30 C29 C42 C41 -177.9(13) . . . . ?
P3 C29 C42 C41 10.5(19) . . . . ?
C30 C29 C42 C37 1.5(18) . . . . ?
P3 C29 C42 C37 -170.0(10) . . . . ?
C36 C37 C42 C41 -178.8(13) . . . . ?
C38 C37 C42 C41 -4(2) . . . . ?
C36 C37 C42 C29 2(2) . . . . ?
C38 C37 C42 C29 176.9(13) . . . . ?
O12 P4 C43 C56 -115.5(8) . . . . ?
O10 P4 C43 C56 125.6(8) . . . . ?
O11 P4 C43 C56 4.5(10) . . . . ?
O12 P4 C43 C44 58.4(8) . . . . ?
O10 P4 C43 C44 -60.6(8) . . . . ?
O11 P4 C43 C44 178.3(7) . . . . ?
C56 C43 C44 C49 -1.1(14) . . . . ?
P4 C43 C44 C49 -175.3(7) . . . . ?
C56 C43 C44 C45 176.9(9) . . . . ?
P4 C43 C44 C45 2.6(12) . . . . ?
C43 C44 C45 C46 -177.7(10) . . . . ?
C49 C44 C45 C46 0.4(14) . . . . ?
C44 C45 C46 C47 -1.3(16) . . . . ?
C45 C46 C47 C48 0.6(17) . . . . ?
C46 C47 C48 C49 1.1(18) . . . . ?
C47 C48 C49 C50 174.7(11) . . . . ?
C47 C48 C49 C44 -2.0(17) . . . . ?
C43 C44 C49 C50 2.5(14) . . . . ?
C45 C44 C49 C50 -175.6(9) . . . . ?
C43 C44 C49 C48 179.3(9) . . . . ?
C45 C44 C49 C48 1.2(14) . . . . ?
C48 C49 C50 C51 -179.2(10) . . . . ?
C44 C49 C50 C51 -2.5(15) . . . . ?
C49 C50 C51 C52 177.1(10) . . . . ?
C49 C50 C51 C56 0.9(15) . . . . ?
C50 C51 C52 C53 -177.2(12) . . . . ?
C56 C51 C52 C53 -1.0(17) . . . . ?
C51 C52 C53 C54 0.1(19) . . . . ?
C52 C53 C54 C55 -0.6(18) . . . . ?
C53 C54 C55 C56 2.0(17) . . . . ?
C44 C43 C56 C55 -178.2(9) . . . . ?
P4 C43 C56 C55 -4.6(14) . . . . ?
C44 C43 C56 C51 -0.5(13) . . . . ?
P4 C43 C56 C51 173.2(7) . . . . ?
C54 C55 C56 C43 175.0(10) . . . . ?
C54 C55 C56 C51 -2.8(15) . . . . ?
C50 C51 C56 C43 0.6(14) . . . . ?
C52 C51 C56 C43 -175.7(9) . . . . ?
C50 C51 C56 C55 178.5(9) . . . . ?
C52 C51 C56 C55 2.2(14) . . . . ?
O13 P5 C57 C58 121.5(8) . . . . ?
O15 P5 C57 C58 1.3(9) . . . . ?
O14 P5 C57 C58 -118.9(8) . . . . ?
O13 P5 C57 C70 -58.8(7) . . . . ?
O15 P5 C57 C70 -178.9(6) . . . . ?
O14 P5 C57 C70 60.8(7) . . . . ?
C70 C57 C58 C59 179.6(10) . . . . ?
P5 C57 C58 C59 -0.7(14) . . . . ?
C70 C57 C58 C63 -0.3(13) . . . . ?
P5 C57 C58 C63 179.4(7) . . . . ?
C57 C58 C59 C60 179.5(11) . . . . ?
C63 C58 C59 C60 -0.6(18) . . . . ?
C58 C59 C60 C61 0(2) . . . . ?
C59 C60 C61 C62 0(2) . . . . ?
C60 C61 C62 C63 0.5(18) . . . . ?
C61 C62 C63 C64 178.8(11) . . . . ?
C61 C62 C63 C58 -1.1(16) . . . . ?
C57 C58 C63 C64 1.1(14) . . . . ?
C59 C58 C63 C64 -178.8(10) . . . . ?
C57 C58 C63 C62 -179.0(9) . . . . ?
C59 C58 C63 C62 1.1(14) . . . . ?
C62 C63 C64 C65 178.7(9) . . . . ?
C58 C63 C64 C65 -1.4(15) . . . . ?
C63 C64 C65 C66 -178.9(9) . . . . ?
C63 C64 C65 C70 0.9(14) . . . . ?
C64 C65 C66 C67 179.8(9) . . . . ?
C70 C65 C66 C67 0.0(15) . . . . ?
C65 C66 C67 C68 -0.2(15) . . . . ?
C66 C67 C68 C69 0.3(16) . . . . ?
C67 C68 C69 C70 -0.2(15) . . . . ?
C58 C57 C70 C69 179.4(8) . . . . ?
P5 C57 C70 C69 -0.4(12) . . . . ?
C58 C57 C70 C65 -0.1(13) . . . . ?
P5 C57 C70 C65 -179.9(7) . . . . ?
C68 C69 C70 C57 -179.5(9) . . . . ?
C68 C69 C70 C65 0.0(13) . . . . ?
C64 C65 C70 C57 -0.1(13) . . . . ?
C66 C65 C70 C57 179.7(8) . . . . ?
C64 C65 C70 C69 -179.7(8) . . . . ?
C66 C65 C70 C69 0.1(13) . . . . ?
O16 P6 C71 C72 8.5(10) . . . . ?
O18 P6 C71 C72 128.6(9) . . . . ?
O17 P6 C71 C72 -113.2(9) . . . . ?
O16 P6 C71 C84 -171.7(7) . . . . ?
O18 P6 C71 C84 -51.6(8) . . . . ?
O17 P6 C71 C84 66.6(8) . . . . ?
C84 C71 C72 C73 -171.1(10) . . . . ?
P6 C71 C72 C73 8.7(15) . . . . ?
C84 C71 C72 C77 8.0(14) . . . . ?
P6 C71 C72 C77 -172.2(7) . . . . ?
C71 C72 C73 C74 -179.9(10) . . . . ?
C77 C72 C73 C74 1.0(16) . . . . ?
C72 C73 C74 C75 4.2(19) . . . . ?
C73 C74 C75 C76 -5.5(19) . . . . ?
C74 C75 C76 C77 1.4(18) . . . . ?
C75 C76 C77 C78 -176.4(11) . . . . ?
C75 C76 C77 C72 3.7(17) . . . . ?
C71 C72 C77 C78 -3.8(15) . . . . ?
C73 C72 C77 C78 175.3(10) . . . . ?
C71 C72 C77 C76 176.1(9) . . . . ?
C73 C72 C77 C76 -4.8(14) . . . . ?
C76 C77 C78 C79 177.7(10) . . . . ?
C72 C77 C78 C79 -2.4(15) . . . . ?
C77 C78 C79 C80 -176.4(10) . . . . ?
C77 C78 C79 C84 4.3(15) . . . . ?
C78 C79 C80 C81 178.1(11) . . . . ?
C84 C79 C80 C81 -2.6(17) . . . . ?
C79 C80 C81 C82 2.0(19) . . . . ?
C80 C81 C82 C83 -0.5(18) . . . . ?
C81 C82 C83 C84 -0.4(17) . . . . ?
C82 C83 C84 C71 -179.3(10) . . . . ?
C82 C83 C84 C79 -0.3(15) . . . . ?
C72 C71 C84 C83 172.8(9) . . . . ?
P6 C71 C84 C83 -7.0(13) . . . . ?
C72 C71 C84 C79 -6.2(14) . . . . ?
P6 C71 C84 C79 174.0(7) . . . . ?
C78 C79 C84 C83 -179.0(9) . . . . ?
C80 C79 C84 C83 1.7(14) . . . . ?
C78 C79 C84 C71 0.1(14) . . . . ?
C80 C79 C84 C71 -179.2(10) . . . . ?
O21 P7 C85 C98 -73.9(8) . . . . ?
O20 P7 C85 C98 164.1(7) . . . . ?
O19 P7 C85 C98 46.6(8) . . . . ?
O21 P7 C85 C86 107.5(9) . . . . ?
O20 P7 C85 C86 -14.6(10) . . . . ?
O19 P7 C85 C86 -132.1(9) . . . . ?
C98 C85 C86 C87 171.3(11) . . . . ?
P7 C85 C86 C87 -10.0(16) . . . . ?
C98 C85 C86 C91 -9.0(15) . . . . ?
P7 C85 C86 C91 169.7(8) . . . . ?
C85 C86 C87 C88 178.0(13) . . . . ?
C91 C86 C87 C88 -2(2) . . . . ?
C86 C87 C88 C89 -1(3) . . . . ?
C87 C88 C89 C90 4(3) . . . . ?
C88 C89 C90 C91 -4(3) . . . . ?
C87 C86 C91 C92 -176.8(12) . . . . ?
C85 C86 C91 C92 3.5(17) . . . . ?
C87 C86 C91 C90 1.6(17) . . . . ?
C85 C86 C91 C90 -178.2(11) . . . . ?
C89 C90 C91 C92 179.9(15) . . . . ?
C89 C90 C91 C86 2(2) . . . . ?
C86 C91 C92 C93 2.4(18) . . . . ?
C90 C91 C92 C93 -175.9(12) . . . . ?
C91 C92 C93 C94 179.9(11) . . . . ?
C91 C92 C93 C98 -2.6(18) . . . . ?
C92 C93 C94 C95 -179.1(12) . . . . ?
C98 C93 C94 C95 3.4(19) . . . . ?
C93 C94 C95 C96 2(2) . . . . ?
C94 C95 C96 C97 -6.5(19) . . . . ?
C95 C96 C97 C98 4.5(18) . . . . ?
C86 C85 C98 C97 -171.6(10) . . . . ?
P7 C85 C98 C97 9.7(13) . . . . ?
C86 C85 C98 C93 8.7(14) . . . . ?
P7 C85 C98 C93 -170.0(8) . . . . ?
C96 C97 C98 C85 -178.3(10) . . . . ?
C96 C97 C98 C93 1.4(16) . . . . ?
C92 C93 C98 C85 -3.1(16) . . . . ?
C94 C93 C98 C85 174.4(10) . . . . ?
C92 C93 C98 C97 177.3(11) . . . . ?
C94 C93 C98 C97 -5.2(16) . . . . ?
O23 P8 C99 C100 0.1(10) . . . . ?
O22 P8 C99 C100 -120.5(9) . . . . ?
O24 P8 C99 C100 121.0(9) . . . . ?
O23 P8 C99 C112 178.4(7) . . . . ?
O22 P8 C99 C112 57.7(8) . . . . ?
O24 P8 C99 C112 -60.8(8) . . . . ?
C112 C99 C100 C101 173.0(10) . . . . ?
P8 C99 C100 C101 -8.8(15) . . . . ?
C112 C99 C100 C105 -8.5(15) . . . . ?
P8 C99 C100 C105 169.8(8) . . . . ?
C99 C100 C101 C102 175.1(11) . . . . ?
C105 C100 C101 C102 -3.4(17) . . . . ?
C100 C101 C102 C103 1(2) . . . . ?
C101 C102 C103 C104 2(2) . . . . ?
C102 C103 C104 C105 -1(2) . . . . ?
C103 C104 C105 C106 176.7(13) . . . . ?
C103 C104 C105 C100 -2.3(19) . . . . ?
C99 C100 C105 C106 6.4(16) . . . . ?
C101 C100 C105 C106 -174.9(11) . . . . ?
C99 C100 C105 C104 -174.5(10) . . . . ?
C101 C100 C105 C104 4.1(15) . . . . ?
C104 C105 C106 C107 179.9(11) . . . . ?
C100 C105 C106 C107 -1.1(18) . . . . ?
C105 C106 C107 C108 -179.3(11) . . . . ?
C105 C106 C107 C112 -2.0(17) . . . . ?
C106 C107 C108 C109 179.9(12) . . . . ?
C112 C107 C108 C109 2.6(19) . . . . ?
C107 C108 C109 C110 -1(2) . . . . ?
C108 C109 C110 C111 -2(2) . . . . ?
C109 C110 C111 C112 2.3(19) . . . . ?
C100 C99 C112 C111 -175.4(10) . . . . ?
P8 C99 C112 C111 6.2(14) . . . . ?
C100 C99 C112 C107 5.5(14) . . . . ?
P8 C99 C112 C107 -172.9(8) . . . . ?
C110 C111 C112 C99 -179.5(11) . . . . ?
C110 C111 C112 C107 -0.4(16) . . . . ?
C106 C107 C112 C99 -0.3(15) . . . . ?
C108 C107 C112 C99 177.1(10) . . . . ?
C106 C107 C112 C111 -179.5(10) . . . . ?
C108 C107 C112 C111 -2.0(15) . . . . ?
Dy2 O29 C113 N1 -157(5) . . . . ?
O29 C113 N1 C115 -15(6) . . . . ?
O29 C113 N1 C114 169(4) . . . . ?
Dy2 O29' C131 N1' 164(4) . . . . ?
O29' C131 N1' C133 -24(9) . . . . ?
O29' C131 N1' C132 158(6) . . . . ?
O30 C116 N2 C117 -0.6(16) . . . . ?
O30 C116 N2 C118 177.4(10) . . . . ?
O31 C119 N3 C120 -1(2) . . . . ?
O31 C119 N3 C121 -177.5(14) . . . . ?
O32 C122 N4 C123 3.1(17) . . . . ?
O32 C122 N4 C124 -174.8(10) . . . . ?
O33 C125 N5 C127 174.5(13) . . . . ?
O33 C125 N5 C126 -1.4(19) . . . . ?
O34 C128 N6 C130 174(2) . . . . ?
O34 C128 N6 C129 -6(3) . . . . ?
O2 P1 O1 Dy5 62.4(6) . . . . ?
O3 P1 O1 Dy5 -63.4(6) . . . . ?
C1 P1 O1 Dy5 178.6(5) . . . . ?
O1 P1 O2 Dy2 -76.9(9) . . . . ?
O3 P1 O2 Dy2 49.5(9) . . . . ?
C1 P1 O2 Dy2 165.9(8) . . . . ?
O1 P1 O3 Dy6 60.6(7) . . . . ?
O2 P1 O3 Dy6 -64.9(6) . . . . ?
C1 P1 O3 Dy6 179.1(6) . . . . ?
O6 P2 O4 Dy6 40.1(6) . . . . ?
O5 P2 O4 Dy6 -86.0(6) . . . . ?
C15 P2 O4 Dy6 154.8(5) . . . . ?
O4 P2 O5 Dy3 73.6(5) . . . . ?
O6 P2 O5 Dy3 -51.7(6) . . . . ?
C15 P2 O5 Dy3 -165.7(5) . . . . ?
O8 P3 O7 Dy2 -63.9(7) . . . . ?
O9 P3 O7 Dy2 63.2(7) . . . . ?
C29 P3 O7 Dy2 177.4(6) . . . . ?
O7 P3 O8 Dy3 80.9(8) . . . . ?
O9 P3 O8 Dy3 -45.5(8) . . . . ?
C29 P3 O8 Dy3 -159.3(7) . . . . ?
O8 P3 O9 Dy1 63.2(8) . . . . ?
O7 P3 O9 Dy1 -63.2(8) . . . . ?
C29 P3 O9 Dy1 179.2(7) . . . . ?
O12 P4 O10 Dy2 50.4(7) . . . . ?
O11 P4 O10 Dy2 -75.4(7) . . . . ?
C43 P4 O10 Dy2 163.9(6) . . . . ?
O12 P4 O11 Dy1 -49.5(6) . . . . ?
O10 P4 O11 Dy1 77.1(6) . . . . ?
C43 P4 O11 Dy1 -165.5(5) . . . . ?
O10 P4 O12 Dy5 -42.1(17) . . . . ?
O11 P4 O12 Dy5 83.9(16) . . . . ?
C43 P4 O12 Dy5 -156.2(15) . . . . ?
O15 P5 O13 Dy1 -67.7(7) . . . . ?
O14 P5 O13 Dy1 58.2(7) . . . . ?
C57 P5 O13 Dy1 173.4(6) . . . . ?
O13 P5 O14 Dy5 -40.6(9) . . . . ?
O15 P5 O14 Dy5 85.5(8) . . . . ?
C57 P5 O14 Dy5 -155.2(7) . . . . ?
O13 P5 O15 Dy4 70.8(6) . . . . ?
O14 P5 O15 Dy4 -55.9(6) . . . . ?
C57 P5 O15 Dy4 -173.0(5) . . . . ?
O18 P6 O16 Dy6 48.0(6) . . . . ?
O17 P6 O16 Dy6 -78.1(6) . . . . ?
C71 P6 O16 Dy6 164.7(5) . . . . ?
O16 P6 O17 Dy5 75.1(6) . . . . ?
O18 P6 O17 Dy5 -50.5(6) . . . . ?
C71 P6 O17 Dy5 -164.2(5) . . . . ?
O21 P7 O19 Dy6 -66.5(8) . . . . ?
O20 P7 O19 Dy6 60.8(8) . . . . ?
C85 P7 O19 Dy6 176.7(6) . . . . ?
O21 P7 O20 Dy3 63.9(7) . . . . ?
O19 P7 O20 Dy3 -63.9(7) . . . . ?
C85 P7 O20 Dy3 -176.8(6) . . . . ?
O20 P7 O21 Dy4 -80.6(8) . . . . ?
O19 P7 O21 Dy4 45.8(9) . . . . ?
C85 P7 O21 Dy4 159.9(7) . . . . ?
O23 P8 O22 Dy3 64.4(13) . . . . ?
O24 P8 O22 Dy3 -61.4(13) . . . . ?
C99 P8 O22 Dy3 -176.4(11) . . . . ?
O22 P8 O23 Dy1 -52.2(7) . . . . ?
O24 P8 O23 Dy1 73.7(6) . . . . ?
C99 P8 O23 Dy1 -168.2(5) . . . . ?
O23 P8 O24 Dy4 -69.7(7) . . . . ?
O22 P8 O24 Dy4 56.5(8) . . . . ?
C99 P8 O24 Dy4 170.3(6) . . . . ?
O27 P9 O25 Dy1 118.5(4) . . . . ?
O28 P9 O25 Dy1 -118.5(4) . . . . ?
O26 P9 O25 Dy1 0.3(5) . . . . ?
O27 P9 O25 Dy2 -63.7(6) . . . . ?
O28 P9 O25 Dy2 59.4(6) . . . . ?
O26 P9 O25 Dy2 178.2(5) . . . . ?
O27 P9 O26 Dy1 -120.1(4) . . . . ?
O28 P9 O26 Dy1 118.5(4) . . . . ?
O25 P9 O26 Dy1 -0.3(5) . . . . ?
O27 P9 O26 Dy4 59.7(7) . . . . ?
O28 P9 O26 Dy4 -61.7(7) . . . . ?
O25 P9 O26 Dy4 179.5(6) . . . . ?
O28 P9 O27 Dy3 -177.5(4) . . . . ?
O25 P9 O27 Dy3 -52.9(7) . . . . ?
O26 P9 O27 Dy3 59.7(7) . . . . ?
O28 P9 O27 Dy6 -0.5(4) . . . . ?
O25 P9 O27 Dy6 124.1(5) . . . . ?
O26 P9 O27 Dy6 -123.3(5) . . . . ?
O27 P9 O28 Dy5 -176.7(4) . . . . ?
O25 P9 O28 Dy5 58.1(6) . . . . ?
O26 P9 O28 Dy5 -54.5(7) . . . . ?
O27 P9 O28 Dy6 0.5(4) . . . . ?
O25 P9 O28 Dy6 -124.7(5) . . . . ?
O26 P9 O28 Dy6 122.7(5) . . . . ?
N2 C116 O30 Dy3 95.8(17) . . . . ?
N3 C119 O31 Dy1 -160.3(11) . . . . ?
N4 C122 O32 Dy5 -150.7(8) . . . . ?
N5 C125 O33 Dy6 167.8(9) . . . . ?
N6 C128 O34 Dy4 158.8(17) . . . . ?

_refine_diff_density_max         2.769
_refine_diff_density_min         -5.189
_refine_diff_density_rms         0.162



####################################################################### 
# 
# 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_Gd6
_database_code_depnum_ccdc_archive 'CCDC 2263517'
loop_
_audit_author_name
_audit_author_address
'Songsong BAO'
;Nanjing University
China
;
_audit_update_record             
;
2023-05-17 deposited with the CCDC.	2023-07-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C130 H114 Gd6 N6 O34 P9 [+ solvent]'
_chemical_formula_sum            'C130 H114 Gd6 N6 O34 P9'
_chemical_formula_weight         3526.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -3.4578 11.1283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   15.2645(7)
_cell_length_b                   15.4068(7)
_cell_length_c                   29.8145(13)
_cell_angle_alpha                86.674(2)
_cell_angle_beta                 76.792(2)
_cell_angle_gamma                89.442(2)
_cell_volume                     6814.7(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9813
_cell_measurement_theta_min      2.624
_cell_measurement_theta_max      53.991

_exptl_crystal_description       block
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_F_000             3454
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    16.104
_shelx_estimated_absorpt_T_min   0.296
_shelx_estimated_absorpt_T_max   0.296
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4810
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 with Metal Jet'
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean 4K
_diffrn_reflns_number            87398
_diffrn_reflns_av_unetI/netI     0.0766
_diffrn_reflns_av_R_equivalents  0.0858
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.587
_diffrn_reflns_theta_max         52.981
_diffrn_reflns_theta_full        52.981
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             24067
_reflns_number_gt                18116
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX 3'
_computing_cell_refinement       'APEX 3'
_computing_data_reduction        "'APEX 3"
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0541P)²+10.8559P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         24067
_refine_ls_number_parameters     1658
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0486
_refine_ls_wR_factor_ref         0.1246
_refine_ls_wR_factor_gt          0.1154
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

# SQUEEZE RESULTS (Version =  30118)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.500 370 82 ' '
2 0.024 0.106 0.112 14 0 ' '
3 0.125 0.903 0.611 7 0 ' '
4 0.500 1.000 1.000 398 75 ' '
5 0.424 0.601 0.904 16 2 ' '
6 0.576 0.399 0.096 16 2 ' '
7 0.875 0.097 0.389 7 0 ' '
8 0.976 0.894 0.888 14 0 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

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
Gd1 Gd 0.50796(2) 0.63711(2) 0.14498(2) 0.02627(9) Uani 1 1 d . . . . .
Gd2 Gd 0.47024(2) 0.39142(2) 0.23985(2) 0.02668(9) Uani 1 1 d D . . . .
Gd3 Gd 0.39608(2) 0.59920(2) 0.35916(2) 0.02402(9) Uani 1 1 d . . . . .
Gd4 Gd 0.44157(2) 0.84074(2) 0.24993(2) 0.02766(10) Uani 1 1 d D . . . .
Gd5 Gd 0.67565(2) 0.62391(2) 0.26385(2) 0.02819(10) Uani 1 1 d . . . . .
Gd6 Gd 0.22472(2) 0.60706(2) 0.25443(2) 0.02407(9) Uani 1 1 d . . . . .
P1 P 0.66734(12) 0.48137(12) 0.16943(7) 0.0273(4) Uani 1 1 d . . . . .
P2 P 0.34568(13) 0.47070(14) 0.16083(7) 0.0335(5) Uani 1 1 d . . . . .
P3 P 0.57109(13) 0.45154(13) 0.33719(7) 0.0316(4) Uani 1 1 d . . . . .
P4 P 0.26499(12) 0.43115(12) 0.32759(6) 0.0264(4) Uani 1 1 d . . . . .
P5 P 0.55604(13) 0.76963(12) 0.34133(7) 0.0305(4) Uani 1 1 d . . . . .
P6 P 0.23977(12) 0.75378(12) 0.33547(7) 0.0293(4) Uani 1 1 d . . . . .
P7 P 0.64161(13) 0.79489(12) 0.17464(7) 0.0307(4) Uani 1 1 d . . . . .
P8 P 0.31910(13) 0.78193(13) 0.16964(7) 0.0316(4) Uani 1 1 d . . . . .
P9 P 0.45217(11) 0.61618(11) 0.25197(6) 0.0211(4) Uani 1 1 d . . . . .
O1 O 0.6269(3) 0.5445(3) 0.13867(17) 0.0312(12) Uani 1 1 d . . . . .
O2 O 0.6048(3) 0.4048(3) 0.18908(18) 0.0321(12) Uani 1 1 d . . . . .
O3 O 0.6978(3) 0.5268(3) 0.20757(17) 0.0297(11) Uani 1 1 d . . . . .
O4 O 0.4164(4) 0.5307(4) 0.13007(19) 0.0432(14) Uani 1 1 d . . . . .
O5 O 0.3892(3) 0.3962(3) 0.18399(19) 0.0374(13) Uani 1 1 d . . . . .
O6 O 0.2800(4) 0.5213(4) 0.19552(18) 0.0385(13) Uani 1 1 d . . . . .
O7 O 0.5308(4) 0.4159(3) 0.29998(19) 0.0398(14) Uani 1 1 d . . . . .
O8 O 0.5008(4) 0.4980(3) 0.37167(18) 0.0403(14) Uani 1 1 d . . . . .
O9 O 0.6531(4) 0.5084(3) 0.31674(18) 0.0368(13) Uani 1 1 d . . . . .
O10 O 0.3338(3) 0.3859(3) 0.29173(17) 0.0326(12) Uani 1 1 d . . . . .
O11 O 0.3059(3) 0.4817(3) 0.36007(17) 0.0317(12) Uani 1 1 d . . . . .
O12 O 0.2027(3) 0.4888(3) 0.30587(18) 0.0319(12) Uani 1 1 d . . . . .
O13 O 0.4848(3) 0.7094(3) 0.37088(17) 0.0318(12) Uani 1 1 d . . . . .
O14 O 0.5197(3) 0.8260(3) 0.30567(17) 0.0327(12) Uani 1 1 d . . . . .
O15 O 0.6403(3) 0.7217(3) 0.31833(18) 0.0327(12) Uani 1 1 d . . . . .
O16 O 0.2727(4) 0.6922(4) 0.36942(18) 0.0408(14) Uani 1 1 d . . . . .
O17 O 0.3182(3) 0.8012(4) 0.30337(19) 0.0422(14) Uani 1 1 d . . . . .
O18 O 0.1804(3) 0.7047(3) 0.31029(17) 0.0282(11) Uani 1 1 d . . . . .
O19 O 0.6079(4) 0.7545(4) 0.13660(19) 0.0420(14) Uani 1 1 d . . . . .
O20 O 0.5755(3) 0.8616(3) 0.19789(18) 0.0321(12) Uani 1 1 d . . . . .
O21 O 0.6636(3) 0.7247(3) 0.20792(19) 0.0341(12) Uani 1 1 d . . . . .
O22 O 0.3914(3) 0.7297(3) 0.13936(18) 0.0366(13) Uani 1 1 d . . . . .
O23 O 0.3602(4) 0.8493(3) 0.1942(2) 0.0420(14) Uani 1 1 d . . . . .
O24 O 0.2516(3) 0.7239(3) 0.20349(18) 0.0371(13) Uani 1 1 d . . . . .
O25 O 0.4735(3) 0.5438(3) 0.21882(15) 0.0220(10) Uani 1 1 d . . . . .
O26 O 0.5146(3) 0.6159(3) 0.28551(16) 0.0230(10) Uani 1 1 d . . . . .
O27 O 0.3571(3) 0.6074(3) 0.28243(16) 0.0234(10) Uani 1 1 d . . . . .
O28 O 0.4615(3) 0.7002(3) 0.22108(16) 0.0239(10) Uani 1 1 d . . . . .
O29 O 0.5362(4) 0.6691(4) 0.06416(18) 0.0496(16) Uani 1 1 d . . . . .
O30 O 0.5060(11) 0.2499(6) 0.2619(6) 0.051(5) Uiso 0.5 1 d D . P A 1
C116 C 0.5160(9) 0.1970(8) 0.2898(5) 0.025(3) Uiso 0.5 1 d D . P A 1
H11R H 0.491390 0.209169 0.321380 0.030 Uiso 0.5 1 d R U P A 1
N2 N 0.5598(12) 0.1203(9) 0.2816(4) 0.031(5) Uiso 0.5 1 d D . P A 1
C117 C 0.6072(9) 0.0972(9) 0.2370(4) 0.027(3) Uiso 0.5 1 d D . P A 1
H11A H 0.633345 0.039178 0.239356 0.041 Uiso 0.5 1 calc R U P A 1
H11B H 0.565580 0.096813 0.216418 0.041 Uiso 0.5 1 calc R U P A 1
H11C H 0.655341 0.139559 0.224644 0.041 Uiso 0.5 1 calc R U P A 1
C118 C 0.5661(10) 0.0627(9) 0.3202(5) 0.032(3) Uiso 0.5 1 d D . P A 1
H11D H 0.599131 0.010382 0.309195 0.048 Uiso 0.5 1 calc R U P A 1
H11E H 0.597874 0.092012 0.340169 0.048 Uiso 0.5 1 calc R U P A 1
H11F H 0.505444 0.046422 0.337743 0.048 Uiso 0.5 1 calc R U P A 1
O30' O 0.4990(10) 0.2437(5) 0.2489(5) 0.040(4) Uiso 0.5 1 d D . P A 2
C131 C 0.5360(19) 0.1775(14) 0.2516(9) 0.112(10) Uiso 0.5 1 d D . P A 2
H13Q H 0.562284 0.152962 0.222753 0.134 Uiso 0.5 1 d R U P A 2
N2' N 0.5490(17) 0.1310(14) 0.2897(7) 0.060(8) Uiso 0.5 1 d D . P A 2
C132 C 0.593(3) 0.049(2) 0.2866(13) 0.183(18) Uiso 0.5 1 d D . P A 2
H13A H 0.596150 0.026153 0.317550 0.274 Uiso 0.5 1 calc R U P A 2
H13B H 0.560097 0.008636 0.272516 0.274 Uiso 0.5 1 calc R U P A 2
H13C H 0.654595 0.056701 0.267519 0.274 Uiso 0.5 1 calc R U P A 2
C133 C 0.501(3) 0.155(2) 0.3340(11) 0.173(17) Uiso 0.5 1 d D . P A 2
H13D H 0.516944 0.115639 0.357889 0.259 Uiso 0.5 1 calc R U P A 2
H13E H 0.515863 0.214735 0.338698 0.259 Uiso 0.5 1 calc R U P A 2
H13F H 0.435863 0.150327 0.335962 0.259 Uiso 0.5 1 calc R U P A 2
O31 O 0.3352(4) 0.5760(4) 0.44017(17) 0.0385(13) Uani 1 1 d . . . . .
O32 O 0.4139(12) 0.9895(6) 0.2508(6) 0.057(6) Uiso 0.5 1 d D . P B 1
C122 C 0.3796(10) 1.0592(9) 0.2523(5) 0.034(4) Uiso 0.5 1 d D . P B 1
H12Y H 0.395501 1.092498 0.223353 0.041 Uiso 0.5 1 d R U P B 1
N4 N 0.325(2) 1.0996(13) 0.2841(6) 0.044(10) Uiso 0.5 1 d D . P B 1
C123 C 0.2832(11) 1.1831(10) 0.2768(6) 0.042(4) Uiso 0.5 1 d D . P B 1
H12A H 0.244807 1.200105 0.306011 0.063 Uiso 0.5 1 calc R U P B 1
H12B H 0.330111 1.227148 0.265506 0.063 Uiso 0.5 1 calc R U P B 1
H12C H 0.246636 1.178084 0.254005 0.063 Uiso 0.5 1 calc R U P B 1
C124 C 0.3086(14) 1.0640(13) 0.3319(6) 0.059(5) Uiso 0.5 1 d D . P B 1
H12D H 0.266155 1.101292 0.351880 0.088 Uiso 0.5 1 calc R U P B 1
H12E H 0.283224 1.005289 0.333977 0.088 Uiso 0.5 1 calc R U P B 1
H12F H 0.365473 1.061428 0.341915 0.088 Uiso 0.5 1 calc R U P B 1
O32' O 0.4036(10) 0.9850(5) 0.2630(5) 0.033(4) Uiso 0.5 1 d D . P B 2
C134 C 0.3535(13) 1.0199(12) 0.2929(7) 0.069(6) Uiso 0.5 1 d D . P B 2
H13R H 0.337288 0.987347 0.322097 0.083 Uiso 0.5 1 d R U P B 2
N4' N 0.318(2) 1.0967(16) 0.2903(9) 0.062(13) Uiso 0.5 1 d D . P B 2
C135 C 0.310(2) 1.143(2) 0.2474(8) 0.118(11) Uiso 0.5 1 d D . P B 2
H13G H 0.316552 1.205944 0.250189 0.178 Uiso 0.5 1 calc R U P B 2
H13H H 0.251411 1.131235 0.241327 0.178 Uiso 0.5 1 calc R U P B 2
H13I H 0.357854 1.124161 0.221905 0.178 Uiso 0.5 1 calc R U P B 2
C136 C 0.272(2) 1.134(2) 0.3329(9) 0.139(13) Uiso 0.5 1 d D . P B 2
H13J H 0.248790 1.191889 0.325780 0.208 Uiso 0.5 1 calc R U P B 2
H13K H 0.221069 1.096513 0.348441 0.208 Uiso 0.5 1 calc R U P B 2
H13L H 0.313229 1.139619 0.353217 0.208 Uiso 0.5 1 calc R U P B 2
O33 O 0.8257(4) 0.6680(5) 0.2483(3) 0.063(2) Uani 1 1 d . . . . .
O34 O 0.0790(3) 0.5847(4) 0.2496(2) 0.0409(14) Uani 1 1 d . . . . .
N1 N 0.4987(7) 0.7287(8) 0.0001(4) 0.096(3) Uani 1 1 d . U . . .
N3 N 0.2765(7) 0.5008(5) 0.5072(3) 0.074(3) Uani 1 1 d . . . . .
N5 N 0.9557(5) 0.7452(5) 0.2248(3) 0.0449(18) Uani 1 1 d . . . . .
N6 N -0.0122(4) 0.5124(4) 0.2149(3) 0.0399(17) Uani 1 1 d . . . . .
C1 C 0.7716(5) 0.4411(5) 0.1310(3) 0.0301(17) Uani 1 1 d . . . . .
C2 C 0.7889(5) 0.3529(5) 0.1223(3) 0.0374(19) Uani 1 1 d . . . . .
C3 C 0.7303(7) 0.2806(6) 0.1427(4) 0.068(3) Uani 1 1 d . . . . .
H3A H 0.675440 0.292682 0.163855 0.082 Uiso 1 1 calc R U . . .
C4 C 0.7496(7) 0.1972(6) 0.1333(4) 0.075(4) Uani 1 1 d . . . . .
H4A H 0.708584 0.152210 0.147263 0.090 Uiso 1 1 calc R U . . .
C5 C 0.8321(7) 0.1770(7) 0.1020(4) 0.058(3) Uani 1 1 d . . . . .
H5A H 0.847071 0.118167 0.095825 0.070 Uiso 1 1 calc R U . . .
C6 C 0.8883(6) 0.2409(6) 0.0816(3) 0.051(3) Uani 1 1 d . . . . .
H6A H 0.942713 0.227089 0.060559 0.061 Uiso 1 1 calc R U . . .
C7 C 0.8682(6) 0.3281(6) 0.0906(3) 0.042(2) Uani 1 1 d . . . . .
C8 C 0.9291(5) 0.3939(6) 0.0690(3) 0.042(2) Uani 1 1 d . . . . .
H8A H 0.982026 0.377864 0.047459 0.051 Uiso 1 1 calc R U . . .
C9 C 0.9157(5) 0.4809(6) 0.0775(3) 0.0362(19) Uani 1 1 d . . . . .
C10 C 0.9785(6) 0.5430(7) 0.0553(3) 0.049(2) Uani 1 1 d . . . . .
H10A H 1.030875 0.524955 0.034098 0.059 Uiso 1 1 calc R U . . .
C11 C 0.9671(6) 0.6291(7) 0.0632(3) 0.050(2) Uani 1 1 d . . . . .
H11G H 1.010983 0.670796 0.047952 0.060 Uiso 1 1 calc R U . . .
C12 C 0.8880(5) 0.6549(6) 0.0948(3) 0.040(2) Uani 1 1 d . . . . .
H12G H 0.879365 0.714487 0.101122 0.048 Uiso 1 1 calc R U . . .
C13 C 0.8248(5) 0.5958(5) 0.1160(3) 0.0329(18) Uani 1 1 d . . . . .
H13M H 0.771892 0.615520 0.136273 0.039 Uiso 1 1 calc R U . . .
C14 C 0.8346(5) 0.5051(5) 0.1090(3) 0.0317(18) Uani 1 1 d . . . . .
C15 C 0.2773(5) 0.4190(5) 0.1261(3) 0.0324(18) Uani 1 1 d . . . . .
C16 C 0.2061(5) 0.3637(5) 0.1505(3) 0.0353(19) Uani 1 1 d . . . . .
C17 C 0.1892(5) 0.3403(6) 0.1984(3) 0.045(2) Uani 1 1 d . . . . .
H17A H 0.228082 0.362047 0.215929 0.055 Uiso 1 1 calc R U . . .
C18 C 0.1193(7) 0.2879(6) 0.2202(4) 0.060(3) Uani 1 1 d . . . . .
H18A H 0.110581 0.273425 0.252348 0.072 Uiso 1 1 calc R U . . .
C19 C 0.0590(7) 0.2546(6) 0.1953(4) 0.064(3) Uani 1 1 d . . . . .
H19A H 0.009855 0.218536 0.210605 0.077 Uiso 1 1 calc R U . . .
C20 C 0.0727(7) 0.2749(6) 0.1493(4) 0.060(3) Uani 1 1 d . . . . .
H20A H 0.032871 0.252341 0.132577 0.072 Uiso 1 1 calc R U . . .
C21 C 0.1439(6) 0.3280(6) 0.1261(3) 0.046(2) Uani 1 1 d . . . . .
C22 C 0.1573(7) 0.3471(6) 0.0796(4) 0.055(3) Uani 1 1 d . . . . .
H22A H 0.115924 0.323543 0.064059 0.066 Uiso 1 1 calc R U . . .
C23 C 0.2269(6) 0.3983(7) 0.0536(3) 0.050(3) Uani 1 1 d . . . . .
C24 C 0.2378(7) 0.4178(8) 0.0058(4) 0.063(3) Uani 1 1 d . . . . .
H24A H 0.194017 0.397329 -0.009155 0.076 Uiso 1 1 calc R U . . .
C25 C 0.3069(8) 0.4636(9) -0.0189(4) 0.083(4) Uani 1 1 d . . . . .
H25A H 0.311698 0.476145 -0.050993 0.099 Uiso 1 1 calc R U . . .
C26 C 0.3734(7) 0.4937(10) 0.0025(3) 0.084(4) Uani 1 1 d . . . . .
H26A H 0.424485 0.524118 -0.015436 0.100 Uiso 1 1 calc R U . . .
C27 C 0.3646(6) 0.4795(8) 0.0487(3) 0.061(3) Uani 1 1 d . . . . .
H27A H 0.409786 0.501254 0.062349 0.073 Uiso 1 1 calc R U . . .
C28 C 0.2898(5) 0.4328(6) 0.0778(3) 0.045(2) Uani 1 1 d . . . . .
C29 C 0.6169(5) 0.3570(5) 0.3649(3) 0.0321(18) Uani 1 1 d . . . . .
C30 C 0.5941(6) 0.3365(5) 0.4133(3) 0.042(2) Uani 1 1 d . . . . .
C31 C 0.5442(7) 0.3927(6) 0.4464(3) 0.051(2) Uani 1 1 d . . . . .
H31A H 0.524038 0.447364 0.436316 0.061 Uiso 1 1 calc R U . . .
C32 C 0.5253(8) 0.3686(7) 0.4925(3) 0.062(3) Uani 1 1 d . . . . .
H32A H 0.493190 0.407608 0.513834 0.075 Uiso 1 1 calc R U . . .
C33 C 0.5520(8) 0.2877(7) 0.5093(4) 0.068(3) Uani 1 1 d . . . . .
H33A H 0.535402 0.271067 0.541270 0.082 Uiso 1 1 calc R U . . .
C34 C 0.6005(7) 0.2349(6) 0.4797(4) 0.058(3) Uani 1 1 d . . . . .
H34A H 0.618886 0.180753 0.491429 0.069 Uiso 1 1 calc R U . . .
C35 C 0.6266(6) 0.2556(5) 0.4313(3) 0.044(2) Uani 1 1 d . . . . .
C36 C 0.6826(6) 0.2023(5) 0.4009(4) 0.049(2) Uani 1 1 d . . . . .
H36A H 0.703159 0.149219 0.412690 0.059 Uiso 1 1 calc R U . . .
C37 C 0.7091(5) 0.2245(5) 0.3546(4) 0.044(2) Uani 1 1 d . . . . .
C38 C 0.7684(6) 0.1690(6) 0.3252(4) 0.055(3) Uani 1 1 d . . . . .
H38A H 0.788170 0.116169 0.337666 0.066 Uiso 1 1 calc R U . . .
C39 C 0.7971(7) 0.1912(7) 0.2791(4) 0.065(3) Uani 1 1 d . . . . .
H39A H 0.838168 0.154618 0.259994 0.078 Uiso 1 1 calc R U . . .
C40 C 0.7669(6) 0.2670(6) 0.2599(4) 0.054(3) Uani 1 1 d . . . . .
H40A H 0.787403 0.281573 0.227864 0.065 Uiso 1 1 calc R U . . .
C41 C 0.7075(5) 0.3210(5) 0.2871(3) 0.040(2) Uani 1 1 d . . . . .
H41A H 0.685988 0.371391 0.273133 0.048 Uiso 1 1 calc R U . . .
C42 C 0.6776(5) 0.3030(5) 0.3355(3) 0.0338(18) Uani 1 1 d . . . . .
C43 C 0.1958(5) 0.3481(5) 0.3657(3) 0.0305(17) Uani 1 1 d . . . . .
C44 C 0.2318(6) 0.3050(5) 0.4000(3) 0.041(2) Uani 1 1 d . . . . .
C45 C 0.3259(6) 0.3071(5) 0.4003(3) 0.047(2) Uani 1 1 d . . . . .
H45A H 0.366612 0.338420 0.375977 0.056 Uiso 1 1 calc R U . . .
C46 C 0.3578(8) 0.2649(6) 0.4348(4) 0.061(3) Uani 1 1 d . . . . .
H46A H 0.420632 0.264642 0.433296 0.074 Uiso 1 1 calc R U . . .
C47 C 0.2979(10) 0.2211(6) 0.4734(4) 0.072(4) Uani 1 1 d . . . . .
H47A H 0.320478 0.195880 0.498306 0.086 Uiso 1 1 calc R U . . .
C48 C 0.2094(9) 0.2158(6) 0.4741(4) 0.064(3) Uani 1 1 d . . . . .
H48A H 0.170296 0.185187 0.499293 0.077 Uiso 1 1 calc R U . . .
C49 C 0.1735(7) 0.2552(6) 0.4378(3) 0.049(2) Uani 1 1 d . . . . .
C50 C 0.0833(7) 0.2480(7) 0.4377(3) 0.059(3) Uani 1 1 d . . . . .
H50A H 0.044657 0.217139 0.463026 0.070 Uiso 1 1 calc R U . . .
C51 C 0.0476(6) 0.2832(6) 0.4030(3) 0.052(2) Uani 1 1 d . . . . .
C52 C -0.0440(7) 0.2712(8) 0.4028(4) 0.074(3) Uani 1 1 d . . . . .
H52A H -0.081462 0.238895 0.427902 0.089 Uiso 1 1 calc R U . . .
C53 C -0.0802(9) 0.3039(9) 0.3681(5) 0.095(4) Uani 1 1 d . . . . .
H53A H -0.142391 0.295773 0.369506 0.114 Uiso 1 1 calc R U . . .
C54 C -0.0258(7) 0.3499(8) 0.3302(5) 0.088(4) Uani 1 1 d . . . . .
H54A H -0.050347 0.370855 0.305084 0.105 Uiso 1 1 calc R U . . .
C55 C 0.0631(6) 0.3646(7) 0.3294(4) 0.061(3) Uani 1 1 d . . . . .
H55A H 0.098880 0.396810 0.303646 0.073 Uiso 1 1 calc R U . . .
C56 C 0.1039(6) 0.3333(6) 0.3659(3) 0.042(2) Uani 1 1 d . . . . .
C57 C 0.5853(6) 0.8461(5) 0.3803(3) 0.0363(19) Uani 1 1 d . . . . .
C58 C 0.6719(6) 0.8531(5) 0.3890(3) 0.043(2) Uani 1 1 d . . . . .
C59 C 0.7463(6) 0.7958(7) 0.3743(4) 0.064(3) Uani 1 1 d . . . . .
H59A H 0.737253 0.748498 0.356830 0.077 Uiso 1 1 calc R U . . .
C60 C 0.8292(7) 0.8045(9) 0.3837(4) 0.073(3) Uani 1 1 d . . . . .
H60A H 0.875017 0.762744 0.374361 0.087 Uiso 1 1 calc R U . . .
C61 C 0.8451(8) 0.8777(9) 0.4077(4) 0.072(4) Uani 1 1 d . . . . .
H61A H 0.903710 0.888235 0.412178 0.087 Uiso 1 1 calc R U . . .
C62 C 0.7789(8) 0.9308(8) 0.4238(4) 0.069(3) Uani 1 1 d . . . . .
H62A H 0.790312 0.976941 0.441531 0.082 Uiso 1 1 calc R U . . .
C63 C 0.6919(7) 0.9223(6) 0.4161(3) 0.049(2) Uani 1 1 d . . . . .
C64 C 0.6241(8) 0.9782(6) 0.4342(3) 0.059(3) Uani 1 1 d . . . . .
H64A H 0.637513 1.023944 0.451558 0.071 Uiso 1 1 calc R U . . .
C65 C 0.5365(7) 0.9712(5) 0.4282(3) 0.048(2) Uani 1 1 d . . . . .
C66 C 0.4655(8) 1.0289(6) 0.4478(3) 0.061(3) Uani 1 1 d . . . . .
H66A H 0.479095 1.075529 0.464596 0.073 Uiso 1 1 calc R U . . .
C67 C 0.3825(8) 1.0199(6) 0.4435(4) 0.066(3) Uani 1 1 d . . . . .
H67A H 0.337196 1.059222 0.457068 0.079 Uiso 1 1 calc R U . . .
C68 C 0.3612(7) 0.9518(6) 0.4186(4) 0.057(3) Uani 1 1 d . . . . .
H68A H 0.300788 0.944414 0.416199 0.069 Uiso 1 1 calc R U . . .
C69 C 0.4260(6) 0.8958(5) 0.3976(3) 0.042(2) Uani 1 1 d . . . . .
H69A H 0.409617 0.851379 0.380276 0.050 Uiso 1 1 calc R U . . .
C70 C 0.5170(6) 0.9023(5) 0.4011(3) 0.0342(18) Uani 1 1 d . . . . .
C71 C 0.1698(5) 0.8412(5) 0.3659(3) 0.0331(18) Uani 1 1 d . . . . .
C72 C 0.1596(5) 0.8531(5) 0.4131(3) 0.039(2) Uani 1 1 d . . . . .
C73 C 0.1931(6) 0.7960(6) 0.4446(3) 0.046(2) Uani 1 1 d . . . . .
H73A H 0.221976 0.743783 0.433785 0.056 Uiso 1 1 calc R U . . .
C74 C 0.1852(7) 0.8138(6) 0.4896(3) 0.055(3) Uani 1 1 d . . . . .
H74A H 0.208110 0.773947 0.509591 0.066 Uiso 1 1 calc R U . . .
C75 C 0.1430(8) 0.8911(7) 0.5068(4) 0.063(3) Uani 1 1 d . . . . .
H75A H 0.139614 0.903821 0.537927 0.076 Uiso 1 1 calc R U . . .
C76 C 0.1086(7) 0.9453(7) 0.4800(4) 0.061(3) Uani 1 1 d . . . . .
H76A H 0.078976 0.995895 0.492618 0.073 Uiso 1 1 calc R U . . .
C77 C 0.1140(5) 0.9308(6) 0.4323(3) 0.048(2) Uani 1 1 d . . . . .
C78 C 0.0784(6) 0.9884(6) 0.4050(4) 0.057(3) Uani 1 1 d . . . . .
H78A H 0.046024 1.036976 0.418501 0.068 Uiso 1 1 calc R U . . .
C79 C 0.0880(6) 0.9782(5) 0.3579(4) 0.049(2) Uani 1 1 d . . . . .
C80 C 0.0546(7) 1.0422(6) 0.3301(5) 0.065(3) Uani 1 1 d . . . . .
H80A H 0.022028 1.090247 0.344094 0.078 Uiso 1 1 calc R U . . .
C81 C 0.0684(7) 1.0360(6) 0.2844(5) 0.068(3) Uani 1 1 d . . . . .
H81A H 0.047312 1.080421 0.266076 0.082 Uiso 1 1 calc R U . . .
C82 C 0.1148(7) 0.9628(6) 0.2631(4) 0.059(3) Uani 1 1 d . . . . .
H82A H 0.123446 0.958022 0.230794 0.071 Uiso 1 1 calc R U . . .
C83 C 0.1469(6) 0.8995(6) 0.2893(3) 0.046(2) Uani 1 1 d . . . . .
H83A H 0.177782 0.851185 0.274696 0.055 Uiso 1 1 calc R U . . .
C84 C 0.1350(5) 0.9046(5) 0.3377(3) 0.040(2) Uani 1 1 d . . . . .
C85 C 0.7473(5) 0.8560(5) 0.1519(3) 0.0347(18) Uani 1 1 d . . . . .
C86 C 0.7845(5) 0.8955(5) 0.1851(3) 0.0362(19) Uani 1 1 d . . . . .
C87 C 0.7452(6) 0.8904(5) 0.2337(3) 0.039(2) Uani 1 1 d . . . . .
H87A H 0.690198 0.859596 0.244720 0.047 Uiso 1 1 calc R U . . .
C88 C 0.7836(6) 0.9279(5) 0.2643(4) 0.050(2) Uani 1 1 d . . . . .
H88A H 0.754827 0.924172 0.296224 0.059 Uiso 1 1 calc R U . . .
C89 C 0.8669(6) 0.9730(6) 0.2490(4) 0.055(3) Uani 1 1 d . . . . .
H89A H 0.894758 0.996908 0.270952 0.066 Uiso 1 1 calc R U . . .
C90 C 0.9065(6) 0.9821(6) 0.2040(4) 0.056(3) Uani 1 1 d . . . . .
H90A H 0.960394 1.015155 0.194333 0.068 Uiso 1 1 calc R U . . .
C91 C 0.8687(6) 0.9425(6) 0.1701(4) 0.048(2) Uani 1 1 d . . . . .
C92 C 0.9124(6) 0.9463(6) 0.1239(4) 0.055(3) Uani 1 1 d . . . . .
H92A H 0.967903 0.976800 0.114482 0.066 Uiso 1 1 calc R U . . .
C93 C 0.8780(5) 0.9073(5) 0.0913(3) 0.046(2) Uani 1 1 d . . . . .
C94 C 0.7925(5) 0.8619(5) 0.1048(3) 0.039(2) Uani 1 1 d . . . . .
C95 C 0.7616(6) 0.8221(6) 0.0688(3) 0.048(2) Uani 1 1 d . . . . .
H95A H 0.704775 0.793614 0.075974 0.058 Uiso 1 1 calc R U . . .
C96 C 0.8123(7) 0.8242(7) 0.0244(3) 0.060(3) Uani 1 1 d . . . . .
H96A H 0.791479 0.795936 0.001338 0.072 Uiso 1 1 calc R U . . .
C97 C 0.8974(7) 0.8695(7) 0.0130(4) 0.065(3) Uani 1 1 d . . . . .
H97A H 0.932385 0.871088 -0.017839 0.078 Uiso 1 1 calc R U . . .
C98 C 0.9272(7) 0.9090(8) 0.0449(4) 0.070(3) Uani 1 1 d . . . . .
H98A H 0.983038 0.939279 0.036389 0.084 Uiso 1 1 calc R U . . .
C99 C 0.2609(5) 0.8380(6) 0.1292(3) 0.038(2) Uani 1 1 d . . . . .
C100 C 0.2349(5) 0.7862(7) 0.0962(3) 0.048(2) Uani 1 1 d . . . . .
C101 C 0.2332(6) 0.6944(7) 0.1003(3) 0.050(2) Uani 1 1 d . . . . .
H10B H 0.248150 0.664961 0.126434 0.059 Uiso 1 1 calc R U . . .
C102 C 0.2100(6) 0.6469(8) 0.0668(3) 0.064(3) Uani 1 1 d . . . . .
H10C H 0.208828 0.585191 0.070075 0.077 Uiso 1 1 calc R U . . .
C103 C 0.1880(7) 0.6902(13) 0.0277(4) 0.093(5) Uani 1 1 d . . . . .
H10D H 0.174774 0.657158 0.004168 0.111 Uiso 1 1 calc R U . . .
C104 C 0.1855(8) 0.7784(12) 0.0234(4) 0.096(5) Uani 1 1 d . . . . .
H10E H 0.169461 0.806069 -0.002921 0.115 Uiso 1 1 calc R U . . .
C105 C 0.2067(6) 0.8301(9) 0.0577(4) 0.067(3) Uani 1 1 d . . . . .
C106 C 0.2028(8) 0.9166(9) 0.0531(4) 0.088(4) Uani 1 1 d . . . . .
H10F H 0.185916 0.943101 0.026783 0.105 Uiso 1 1 calc R U . . .
C107 C 0.2233(8) 0.9702(8) 0.0866(5) 0.081(4) Uani 1 1 d . U . . .
C108 C 0.2171(12) 1.0629(11) 0.0817(7) 0.127(6) Uani 1 1 d . U . . .
H10G H 0.195138 1.088497 0.056621 0.153 Uiso 1 1 calc R U . . .
C109 C 0.2409(11) 1.1135(9) 0.1107(8) 0.127(6) Uani 1 1 d . U . . .
H10H H 0.241010 1.174833 0.105130 0.153 Uiso 1 1 calc R U . . .
C110 C 0.2663(11) 1.0767(8) 0.1499(7) 0.130(6) Uani 1 1 d . U . . .
H11H H 0.280756 1.113209 0.171855 0.156 Uiso 1 1 calc R U . . .
C111 C 0.2702(8) 0.9892(7) 0.1566(5) 0.078(3) Uani 1 1 d . U . . .
H11I H 0.285256 0.966044 0.184071 0.094 Uiso 1 1 calc R U . . .
C112 C 0.2532(6) 0.9306(6) 0.1250(3) 0.054(2) Uani 1 1 d . U . . .
C113 C 0.4805(8) 0.6892(9) 0.0418(4) 0.081(3) Uani 1 1 d . U . . .
H11J H 0.419346 0.675252 0.055406 0.097 Uiso 1 1 calc R U . . .
C114 C 0.4306(16) 0.7398(19) -0.0282(9) 0.235(12) Uani 1 1 d . U . . .
H11K H 0.457822 0.770618 -0.057742 0.353 Uiso 1 1 calc R U . . .
H11L H 0.409234 0.682597 -0.033906 0.353 Uiso 1 1 calc R U . . .
H11M H 0.379835 0.773530 -0.011727 0.353 Uiso 1 1 calc R U . . .
C115 C 0.5898(8) 0.7554(9) -0.0225(4) 0.090(4) Uani 1 1 d . U . . .
H11N H 0.603616 0.737896 -0.054474 0.136 Uiso 1 1 calc R U . . .
H11O H 0.632218 0.727628 -0.006040 0.136 Uiso 1 1 calc R U . . .
H11P H 0.595072 0.818737 -0.022395 0.136 Uiso 1 1 calc R U . . .
C119 C 0.3240(8) 0.5086(6) 0.4644(3) 0.069(3) Uani 1 1 d . . . . .
H11Q H 0.351851 0.457674 0.451298 0.082 Uiso 1 1 calc R U . . .
C120 C 0.2786(14) 0.4205(10) 0.5370(6) 0.153(7) Uani 1 1 d . U . . .
H12H H 0.239035 0.427435 0.567456 0.229 Uiso 1 1 calc R U . . .
H12I H 0.258008 0.371055 0.522839 0.229 Uiso 1 1 calc R U . . .
H12J H 0.340303 0.409934 0.540370 0.229 Uiso 1 1 calc R U . . .
C121 C 0.2323(7) 0.5750(6) 0.5292(3) 0.063(3) Uani 1 1 d . . . . .
H12K H 0.200269 0.557553 0.560790 0.095 Uiso 1 1 calc R U . . .
H12L H 0.277139 0.619641 0.530035 0.095 Uiso 1 1 calc R U . . .
H12M H 0.189275 0.598535 0.511824 0.095 Uiso 1 1 calc R U . . .
C125 C 0.8880(6) 0.7018(6) 0.2167(4) 0.051(3) Uani 1 1 d . . . . .
H12N H 0.885509 0.695349 0.185497 0.062 Uiso 1 1 calc R U . . .
C126 C 1.0298(6) 0.7784(7) 0.1867(4) 0.066(3) Uani 1 1 d . . . . .
H12O H 1.073861 0.808892 0.199472 0.099 Uiso 1 1 calc R U . . .
H12P H 1.059147 0.729566 0.169588 0.099 Uiso 1 1 calc R U . . .
H12Q H 1.005642 0.818581 0.165946 0.099 Uiso 1 1 calc R U . . .
C127 C 0.9610(6) 0.7624(6) 0.2713(3) 0.055(3) Uani 1 1 d . . . . .
H12R H 1.015967 0.795382 0.270419 0.083 Uiso 1 1 calc R U . . .
H12S H 0.908436 0.796126 0.285833 0.083 Uiso 1 1 calc R U . . .
H12T H 0.962118 0.707152 0.289255 0.083 Uiso 1 1 calc R U . . .
C128 C 0.0104(5) 0.5412(5) 0.2509(3) 0.0365(19) Uani 1 1 d . . . . .
H12U H -0.028449 0.527864 0.280203 0.044 Uiso 1 1 calc R U . . .
C129 C -0.0948(6) 0.4637(6) 0.2189(4) 0.059(3) Uani 1 1 d . . . . .
H12V H -0.099855 0.447821 0.188254 0.089 Uiso 1 1 calc R U . . .
H12W H -0.093942 0.410855 0.238754 0.089 Uiso 1 1 calc R U . . .
H12X H -0.146365 0.499571 0.232474 0.089 Uiso 1 1 calc R U . . .
C130 C 0.0446(7) 0.5308(8) 0.1683(3) 0.066(3) Uani 1 1 d . . . . .
H13N H 0.017541 0.504326 0.145541 0.099 Uiso 1 1 calc R U . . .
H13O H 0.049366 0.593829 0.161559 0.099 Uiso 1 1 calc R U . . .
H13P H 0.104732 0.506527 0.166763 0.099 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O1 2.278(5) . ?
Gd1 O4 2.291(5) . ?
Gd1 O22 2.300(5) . ?
Gd1 O19 2.343(5) . ?
Gd1 O29 2.372(5) . ?
Gd1 O28 2.471(4) . ?
Gd1 O25 2.512(5) . ?
Gd2 O7 2.248(5) . ?
Gd2 O2 2.259(5) . ?
Gd2 O5 2.288(5) . ?
Gd2 O10 2.292(5) . ?
Gd2 O30' 2.326(8) . ?
Gd2 O30 2.337(8) . ?
Gd2 O25 2.392(4) . ?
Gd3 O13 2.274(5) . ?
Gd3 O11 2.280(5) . ?
Gd3 O8 2.298(5) . ?
Gd3 O16 2.330(5) . ?
Gd3 O31 2.389(5) . ?
Gd3 O27 2.488(4) . ?
Gd3 O26 2.508(5) . ?
Gd4 O17 2.235(5) . ?
Gd4 O14 2.257(5) . ?
Gd4 O20 2.279(5) . ?
Gd4 O23 2.288(5) . ?
Gd4 O32' 2.324(7) . ?
Gd4 O32 2.327(8) . ?
Gd4 O28 2.367(4) . ?
Gd5 O21 2.249(5) . ?
Gd5 O15 2.251(5) . ?
Gd5 O3 2.278(4) . ?
Gd5 O9 2.283(5) . ?
Gd5 O33 2.330(6) . ?
Gd5 O26 2.397(4) . ?
Gd6 O6 2.262(5) . ?
Gd6 O24 2.265(5) . ?
Gd6 O12 2.289(5) . ?
Gd6 O18 2.291(4) . ?
Gd6 O34 2.293(5) . ?
Gd6 O27 2.355(4) . ?
P1 O1 1.521(5) . ?
P1 O2 1.527(5) . ?
P1 O3 1.530(5) . ?
P1 C1 1.861(7) . ?
P2 O6 1.512(5) . ?
P2 O4 1.527(6) . ?
P2 O5 1.529(6) . ?
P2 C15 1.845(7) . ?
P3 O8 1.513(5) . ?
P3 O7 1.517(5) . ?
P3 O9 1.522(6) . ?
P3 C29 1.843(8) . ?
P4 O10 1.514(5) . ?
P4 O11 1.519(5) . ?
P4 O12 1.520(5) . ?
P4 C43 1.831(8) . ?
P5 O13 1.519(5) . ?
P5 O15 1.519(5) . ?
P5 O14 1.531(5) . ?
P5 C57 1.827(7) . ?
P6 O16 1.513(6) . ?
P6 O17 1.514(6) . ?
P6 O18 1.532(5) . ?
P6 C71 1.857(7) . ?
P7 O21 1.513(6) . ?
P7 O19 1.514(6) . ?
P7 O20 1.516(5) . ?
P7 C85 1.845(8) . ?
P8 O22 1.514(5) . ?
P8 O24 1.522(6) . ?
P8 O23 1.523(5) . ?
P8 C99 1.829(8) . ?
P9 O25 1.517(4) . ?
P9 O27 1.529(5) . ?
P9 O26 1.531(5) . ?
P9 O28 1.533(5) . ?
O29 C113 1.221(12) . ?
O30 C116 1.164(15) . ?
C116 N2 1.360(16) . ?
C116 H11R 0.9600 . ?
N2 C117 1.423(12) . ?
N2 C118 1.433(12) . ?
C117 H11A 0.9800 . ?
C117 H11B 0.9800 . ?
C117 H11C 0.9800 . ?
C118 H11D 0.9800 . ?
C118 H11E 0.9800 . ?
C118 H11F 0.9800 . ?
O30' C131 1.170(17) . ?
C131 N2' 1.358(17) . ?
C131 H13Q 0.9602 . ?
N2' C132 1.423(13) . ?
N2' C133 1.424(13) . ?
C132 H13A 0.9800 . ?
C132 H13B 0.9800 . ?
C132 H13C 0.9800 . ?
C133 H13D 0.9800 . ?
C133 H13E 0.9800 . ?
C133 H13F 0.9800 . ?
O31 C119 1.220(11) . ?
O32 C122 1.189(14) . ?
C122 N4 1.298(16) . ?
C122 H12Y 0.9600 . ?
N4 C123 1.456(12) . ?
N4 C124 1.464(13) . ?
C123 H12A 0.9800 . ?
C123 H12B 0.9800 . ?
C123 H12C 0.9800 . ?
C124 H12D 0.9800 . ?
C124 H12E 0.9800 . ?
C124 H12F 0.9800 . ?
O32' C134 1.186(15) . ?
C134 N4' 1.300(17) . ?
C134 H13R 0.9599 . ?
N4' C136 1.457(13) . ?
N4' C135 1.460(14) . ?
C135 H13G 0.9800 . ?
C135 H13H 0.9800 . ?
C135 H13I 0.9800 . ?
C136 H13J 0.9800 . ?
C136 H13K 0.9800 . ?
C136 H13L 0.9800 . ?
O33 C125 1.268(12) . ?
O34 C128 1.242(9) . ?
N1 C113 1.325(14) . ?
N1 C115 1.452(14) . ?
N1 C114 1.48(2) . ?
N3 C119 1.316(12) . ?
N3 C121 1.436(12) . ?
N3 C120 1.485(17) . ?
N5 C125 1.312(11) . ?
N5 C127 1.448(11) . ?
N5 C126 1.478(12) . ?
N6 C128 1.301(10) . ?
N6 C129 1.450(11) . ?
N6 C130 1.474(12) . ?
C1 C14 1.407(11) . ?
C1 C2 1.409(10) . ?
C2 C7 1.420(11) . ?
C2 C3 1.450(13) . ?
C3 C4 1.346(12) . ?
C3 H3A 0.9500 . ?
C4 C5 1.430(14) . ?
C4 H4A 0.9500 . ?
C5 C6 1.336(14) . ?
C5 H5A 0.9500 . ?
C6 C7 1.402(12) . ?
C6 H6A 0.9500 . ?
C7 C8 1.405(13) . ?
C8 C9 1.382(12) . ?
C8 H8A 0.9500 . ?
C9 C10 1.387(13) . ?
C9 C14 1.435(10) . ?
C10 C11 1.364(13) . ?
C10 H10A 0.9500 . ?
C11 C12 1.420(12) . ?
C11 H11G 0.9500 . ?
C12 C13 1.353(11) . ?
C12 H12G 0.9500 . ?
C13 C14 1.427(10) . ?
C13 H13M 0.9500 . ?
C15 C28 1.411(11) . ?
C15 C16 1.422(11) . ?
C16 C17 1.420(12) . ?
C16 C21 1.449(11) . ?
C17 C18 1.361(13) . ?
C17 H17A 0.9500 . ?
C18 C19 1.425(14) . ?
C18 H18A 0.9500 . ?
C19 C20 1.356(15) . ?
C19 H19A 0.9500 . ?
C20 C21 1.392(14) . ?
C20 H20A 0.9500 . ?
C21 C22 1.370(14) . ?
C22 C23 1.387(14) . ?
C22 H22A 0.9500 . ?
C23 C24 1.413(14) . ?
C23 C28 1.446(11) . ?
C24 C25 1.323(16) . ?
C24 H24A 0.9500 . ?
C25 C26 1.413(14) . ?
C25 H25A 0.9500 . ?
C26 C27 1.357(13) . ?
C26 H26A 0.9500 . ?
C27 C28 1.437(13) . ?
C27 H27A 0.9500 . ?
C29 C42 1.419(10) . ?
C29 C30 1.423(12) . ?
C30 C31 1.432(12) . ?
C30 C35 1.455(11) . ?
C31 C32 1.367(12) . ?
C31 H31A 0.9500 . ?
C32 C33 1.407(14) . ?
C32 H32A 0.9500 . ?
C33 C34 1.326(14) . ?
C33 H33A 0.9500 . ?
C34 C35 1.426(13) . ?
C34 H34A 0.9500 . ?
C35 C36 1.394(13) . ?
C36 C37 1.373(13) . ?
C36 H36A 0.9500 . ?
C37 C38 1.424(12) . ?
C37 C42 1.432(11) . ?
C38 C39 1.368(15) . ?
C38 H38A 0.9500 . ?
C39 C40 1.390(14) . ?
C39 H39A 0.9500 . ?
C40 C41 1.378(11) . ?
C40 H40A 0.9500 . ?
C41 C42 1.424(12) . ?
C41 H41A 0.9500 . ?
C43 C44 1.400(11) . ?
C43 C56 1.422(11) . ?
C44 C45 1.439(12) . ?
C44 C49 1.451(12) . ?
C45 C46 1.366(13) . ?
C45 H45A 0.9500 . ?
C46 C47 1.433(15) . ?
C46 H46A 0.9500 . ?
C47 C48 1.350(15) . ?
C47 H47A 0.9500 . ?
C48 C49 1.425(14) . ?
C48 H48A 0.9500 . ?
C49 C50 1.382(14) . ?
C50 C51 1.360(14) . ?
C50 H50A 0.9500 . ?
C51 C52 1.414(14) . ?
C51 C56 1.429(12) . ?
C52 C53 1.349(18) . ?
C52 H52A 0.9500 . ?
C53 C54 1.401(17) . ?
C53 H53A 0.9500 . ?
C54 C55 1.373(13) . ?
C54 H54A 0.9500 . ?
C55 C56 1.431(13) . ?
C55 H55A 0.9500 . ?
C57 C70 1.403(11) . ?
C57 C58 1.412(12) . ?
C58 C59 1.434(13) . ?
C58 C63 1.450(11) . ?
C59 C60 1.366(13) . ?
C59 H59A 0.9500 . ?
C60 C61 1.423(15) . ?
C60 H60A 0.9500 . ?
C61 C62 1.315(16) . ?
C61 H61A 0.9500 . ?
C62 C63 1.407(14) . ?
C62 H62A 0.9500 . ?
C63 C64 1.373(14) . ?
C64 C65 1.394(14) . ?
C64 H64A 0.9500 . ?
C65 C66 1.435(13) . ?
C65 C70 1.444(10) . ?
C66 C67 1.312(15) . ?
C66 H66A 0.9500 . ?
C67 C68 1.400(13) . ?
C67 H67A 0.9500 . ?
C68 C69 1.370(12) . ?
C68 H68A 0.9500 . ?
C69 C70 1.422(12) . ?
C69 H69A 0.9500 . ?
C71 C72 1.404(12) . ?
C71 C84 1.429(12) . ?
C72 C73 1.425(13) . ?
C72 C77 1.457(11) . ?
C73 C74 1.365(12) . ?
C73 H73A 0.9500 . ?
C74 C75 1.415(13) . ?
C74 H74A 0.9500 . ?
C75 C76 1.309(15) . ?
C75 H75A 0.9500 . ?
C76 C77 1.438(14) . ?
C76 H76A 0.9500 . ?
C77 C78 1.361(14) . ?
C78 C79 1.397(14) . ?
C78 H78A 0.9500 . ?
C79 C80 1.416(14) . ?
C79 C84 1.425(11) . ?
C80 C81 1.340(16) . ?
C80 H80A 0.9500 . ?
C81 C82 1.427(15) . ?
C81 H81A 0.9500 . ?
C82 C83 1.370(12) . ?
C82 H82A 0.9500 . ?
C83 C84 1.421(13) . ?
C83 H83A 0.9500 . ?
C85 C94 1.415(11) . ?
C85 C86 1.417(11) . ?
C86 C87 1.433(12) . ?
C86 C91 1.447(12) . ?
C87 C88 1.350(11) . ?
C87 H87A 0.9500 . ?
C88 C89 1.422(13) . ?
C88 H88A 0.9500 . ?
C89 C90 1.340(14) . ?
C89 H89A 0.9500 . ?
C90 C91 1.440(13) . ?
C90 H90A 0.9500 . ?
C91 C92 1.383(14) . ?
C92 C93 1.373(13) . ?
C92 H92A 0.9500 . ?
C93 C98 1.416(14) . ?
C93 C94 1.450(12) . ?
C94 C95 1.435(12) . ?
C95 C96 1.371(12) . ?
C95 H95A 0.9500 . ?
C96 C97 1.441(14) . ?
C96 H96A 0.9500 . ?
C97 C98 1.325(15) . ?
C97 H97A 0.9500 . ?
C98 H98A 0.9500 . ?
C99 C100 1.427(13) . ?
C99 C112 1.432(12) . ?
C100 C101 1.412(13) . ?
C100 C105 1.446(12) . ?
C101 C102 1.381(13) . ?
C101 H10B 0.9500 . ?
C102 C103 1.415(17) . ?
C102 H10C 0.9500 . ?
C103 C104 1.358(19) . ?
C103 H10D 0.9500 . ?
C104 C105 1.429(18) . ?
C104 H10E 0.9500 . ?
C105 C106 1.334(16) . ?
C106 C107 1.420(18) . ?
C106 H10F 0.9500 . ?
C107 C112 1.431(14) . ?
C107 C108 1.432(19) . ?
C108 C109 1.31(2) . ?
C108 H10G 0.9500 . ?
C109 C110 1.40(2) . ?
C109 H10H 0.9500 . ?
C110 C111 1.354(15) . ?
C110 H11H 0.9500 . ?
C111 C112 1.407(15) . ?
C111 H11I 0.9500 . ?
C113 H11J 0.9500 . ?
C114 H11K 0.9800 . ?
C114 H11L 0.9800 . ?
C114 H11M 0.9800 . ?
C115 H11N 0.9800 . ?
C115 H11O 0.9800 . ?
C115 H11P 0.9800 . ?
C119 H11Q 0.9500 . ?
C120 H12H 0.9800 . ?
C120 H12I 0.9800 . ?
C120 H12J 0.9800 . ?
C121 H12K 0.9800 . ?
C121 H12L 0.9800 . ?
C121 H12M 0.9800 . ?
C125 H12N 0.9500 . ?
C126 H12O 0.9800 . ?
C126 H12P 0.9800 . ?
C126 H12Q 0.9800 . ?
C127 H12R 0.9800 . ?
C127 H12S 0.9800 . ?
C127 H12T 0.9800 . ?
C128 H12U 0.9500 . ?
C129 H12V 0.9800 . ?
C129 H12W 0.9800 . ?
C129 H12X 0.9800 . ?
C130 H13N 0.9800 . ?
C130 H13O 0.9800 . ?
C130 H13P 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Gd1 O4 92.1(2) . . ?
O1 Gd1 O22 171.27(18) . . ?
O4 Gd1 O22 85.2(2) . . ?
O1 Gd1 O19 89.16(19) . . ?
O4 Gd1 O19 163.0(2) . . ?
O22 Gd1 O19 91.0(2) . . ?
O1 Gd1 O29 93.07(19) . . ?
O4 Gd1 O29 83.8(2) . . ?
O22 Gd1 O29 78.4(2) . . ?
O19 Gd1 O29 79.2(2) . . ?
O1 Gd1 O28 114.12(16) . . ?
O4 Gd1 O28 116.30(17) . . ?
O22 Gd1 O28 74.43(17) . . ?
O19 Gd1 O28 78.35(17) . . ?
O29 Gd1 O28 144.14(19) . . ?
O1 Gd1 O25 75.49(16) . . ?
O4 Gd1 O25 76.75(18) . . ?
O22 Gd1 O25 111.81(17) . . ?
O19 Gd1 O25 119.92(17) . . ?
O29 Gd1 O25 156.85(18) . . ?
O28 Gd1 O25 58.10(14) . . ?
O7 Gd2 O2 92.5(2) . . ?
O7 Gd2 O5 166.11(18) . . ?
O2 Gd2 O5 94.28(19) . . ?
O7 Gd2 O10 86.59(19) . . ?
O2 Gd2 O10 176.86(17) . . ?
O5 Gd2 O10 86.01(19) . . ?
O7 Gd2 O30' 89.8(4) . . ?
O2 Gd2 O30' 88.3(4) . . ?
O5 Gd2 O30' 102.5(4) . . ?
O10 Gd2 O30' 94.7(4) . . ?
O7 Gd2 O30 79.1(4) . . ?
O2 Gd2 O30 90.5(4) . . ?
O5 Gd2 O30 112.9(4) . . ?
O10 Gd2 O30 92.3(4) . . ?
O7 Gd2 O25 90.57(17) . . ?
O2 Gd2 O25 78.70(16) . . ?
O5 Gd2 O25 78.90(17) . . ?
O10 Gd2 O25 98.30(16) . . ?
O30' Gd2 O25 167.0(4) . . ?
O30 Gd2 O25 164.8(4) . . ?
O13 Gd3 O11 170.37(18) . . ?
O13 Gd3 O8 91.09(19) . . ?
O11 Gd3 O8 84.80(19) . . ?
O13 Gd3 O16 90.19(19) . . ?
O11 Gd3 O16 91.26(19) . . ?
O8 Gd3 O16 163.15(19) . . ?
O13 Gd3 O31 91.46(18) . . ?
O11 Gd3 O31 79.48(18) . . ?
O8 Gd3 O31 84.15(19) . . ?
O16 Gd3 O31 79.02(19) . . ?
O13 Gd3 O27 114.86(17) . . ?
O11 Gd3 O27 74.71(17) . . ?
O8 Gd3 O27 117.81(16) . . ?
O16 Gd3 O27 76.57(16) . . ?
O31 Gd3 O27 143.75(17) . . ?
O13 Gd3 O26 75.73(16) . . ?
O11 Gd3 O26 111.74(16) . . ?
O8 Gd3 O26 77.93(17) . . ?
O16 Gd3 O26 118.60(17) . . ?
O31 Gd3 O26 157.62(17) . . ?
O27 Gd3 O26 58.27(14) . . ?
O17 Gd4 O14 88.0(2) . . ?
O17 Gd4 O20 171.6(2) . . ?
O14 Gd4 O20 87.88(19) . . ?
O17 Gd4 O23 90.5(2) . . ?
O14 Gd4 O23 177.4(2) . . ?
O20 Gd4 O23 93.3(2) . . ?
O17 Gd4 O32' 88.5(4) . . ?
O14 Gd4 O32' 94.7(4) . . ?
O20 Gd4 O32' 99.1(4) . . ?
O23 Gd4 O32' 87.4(4) . . ?
O17 Gd4 O32 96.1(5) . . ?
O14 Gd4 O32 99.7(5) . . ?
O20 Gd4 O32 91.8(5) . . ?
O23 Gd4 O32 82.6(5) . . ?
O17 Gd4 O28 93.00(18) . . ?
O14 Gd4 O28 99.86(16) . . ?
O20 Gd4 O28 80.50(16) . . ?
O23 Gd4 O28 78.05(17) . . ?
O32' Gd4 O28 165.4(4) . . ?
O32 Gd4 O28 158.7(5) . . ?
O21 Gd5 O15 91.62(19) . . ?
O21 Gd5 O3 86.02(18) . . ?
O15 Gd5 O3 174.47(17) . . ?
O21 Gd5 O9 164.70(18) . . ?
O15 Gd5 O9 93.15(19) . . ?
O3 Gd5 O9 87.90(18) . . ?
O21 Gd5 O33 84.7(2) . . ?
O15 Gd5 O33 90.0(2) . . ?
O3 Gd5 O33 94.71(19) . . ?
O9 Gd5 O33 109.8(2) . . ?
O21 Gd5 O26 88.69(17) . . ?
O15 Gd5 O26 77.08(16) . . ?
O3 Gd5 O26 97.84(15) . . ?
O9 Gd5 O26 78.25(17) . . ?
O33 Gd5 O26 165.39(18) . . ?
O6 Gd6 O24 88.7(2) . . ?
O6 Gd6 O12 90.9(2) . . ?
O24 Gd6 O12 178.05(18) . . ?
O6 Gd6 O18 173.8(2) . . ?
O24 Gd6 O18 86.38(19) . . ?
O12 Gd6 O18 93.93(18) . . ?
O6 Gd6 O34 92.58(19) . . ?
O24 Gd6 O34 96.4(2) . . ?
O12 Gd6 O34 85.50(19) . . ?
O18 Gd6 O34 91.66(18) . . ?
O6 Gd6 O27 95.48(17) . . ?
O24 Gd6 O27 100.05(18) . . ?
O12 Gd6 O27 78.10(17) . . ?
O18 Gd6 O27 81.74(15) . . ?
O34 Gd6 O27 161.80(19) . . ?
O1 P1 O2 112.4(3) . . ?
O1 P1 O3 112.2(3) . . ?
O2 P1 O3 111.5(3) . . ?
O1 P1 C1 104.7(3) . . ?
O2 P1 C1 109.6(3) . . ?
O3 P1 C1 106.0(3) . . ?
O6 P2 O4 111.1(3) . . ?
O6 P2 O5 112.1(3) . . ?
O4 P2 O5 111.5(3) . . ?
O6 P2 C15 105.6(3) . . ?
O4 P2 C15 110.4(3) . . ?
O5 P2 C15 105.9(3) . . ?
O8 P3 O7 111.0(3) . . ?
O8 P3 O9 112.3(3) . . ?
O7 P3 O9 111.7(3) . . ?
O8 P3 C29 111.4(3) . . ?
O7 P3 C29 105.9(3) . . ?
O9 P3 C29 104.1(3) . . ?
O10 P4 O11 113.8(3) . . ?
O10 P4 O12 112.0(3) . . ?
O11 P4 O12 110.6(3) . . ?
O10 P4 C43 108.4(3) . . ?
O11 P4 C43 103.8(3) . . ?
O12 P4 C43 107.7(3) . . ?
O13 P5 O15 112.8(3) . . ?
O13 P5 O14 112.5(3) . . ?
O15 P5 O14 110.8(3) . . ?
O13 P5 C57 106.1(3) . . ?
O15 P5 C57 109.1(3) . . ?
O14 P5 C57 105.2(3) . . ?
O16 P6 O17 110.6(3) . . ?
O16 P6 O18 110.0(3) . . ?
O17 P6 O18 113.6(3) . . ?
O16 P6 C71 110.7(3) . . ?
O17 P6 C71 104.6(3) . . ?
O18 P6 C71 107.1(3) . . ?
O21 P7 O19 110.2(3) . . ?
O21 P7 O20 113.4(3) . . ?
O19 P7 O20 110.9(3) . . ?
O21 P7 C85 105.6(3) . . ?
O19 P7 C85 111.8(4) . . ?
O20 P7 C85 104.8(3) . . ?
O22 P8 O24 112.0(3) . . ?
O22 P8 O23 111.2(3) . . ?
O24 P8 O23 111.7(3) . . ?
O22 P8 C99 104.2(3) . . ?
O24 P8 C99 108.5(3) . . ?
O23 P8 C99 109.0(4) . . ?
O25 P9 O27 111.7(3) . . ?
O25 P9 O26 112.5(2) . . ?
O27 P9 O26 105.3(3) . . ?
O25 P9 O28 105.0(3) . . ?
O27 P9 O28 110.7(3) . . ?
O26 P9 O28 111.8(3) . . ?
P1 O1 Gd1 138.6(3) . . ?
P1 O2 Gd2 134.1(3) . . ?
P1 O3 Gd5 151.4(3) . . ?
P2 O4 Gd1 133.3(3) . . ?
P2 O5 Gd2 132.7(3) . . ?
P2 O6 Gd6 160.8(3) . . ?
P3 O7 Gd2 168.4(4) . . ?
P3 O8 Gd3 129.6(3) . . ?
P3 O9 Gd5 132.2(3) . . ?
P4 O10 Gd2 148.1(3) . . ?
P4 O11 Gd3 140.3(3) . . ?
P4 O12 Gd6 133.9(3) . . ?
P5 O13 Gd3 136.8(3) . . ?
P5 O14 Gd4 150.8(3) . . ?
P5 O15 Gd5 136.1(3) . . ?
P6 O16 Gd3 130.9(3) . . ?
P6 O17 Gd4 166.8(3) . . ?
P6 O18 Gd6 127.8(3) . . ?
P7 O19 Gd1 126.7(3) . . ?
P7 O20 Gd4 129.3(3) . . ?
P7 O21 Gd5 171.4(3) . . ?
P8 O22 Gd1 140.1(3) . . ?
P8 O23 Gd4 133.8(3) . . ?
P8 O24 Gd6 148.8(3) . . ?
P9 O25 Gd2 125.9(3) . . ?
P9 O25 Gd1 97.8(2) . . ?
Gd2 O25 Gd1 136.28(18) . . ?
P9 O26 Gd5 125.4(3) . . ?
P9 O26 Gd3 97.8(2) . . ?
Gd5 O26 Gd3 136.77(19) . . ?
P9 O27 Gd6 124.5(3) . . ?
P9 O27 Gd3 98.6(2) . . ?
Gd6 O27 Gd3 136.8(2) . . ?
P9 O28 Gd4 123.6(3) . . ?
P9 O28 Gd1 99.1(2) . . ?
Gd4 O28 Gd1 137.2(2) . . ?
C113 O29 Gd1 126.7(7) . . ?
C116 O30 Gd2 151.4(13) . . ?
O30 C116 N2 125.9(14) . . ?
O30 C116 H11R 116.8 . . ?
N2 C116 H11R 117.3 . . ?
C116 N2 C117 123.6(11) . . ?
C116 N2 C118 118.5(12) . . ?
C117 N2 C118 117.6(12) . . ?
N2 C117 H11A 109.5 . . ?
N2 C117 H11B 109.5 . . ?
H11A C117 H11B 109.5 . . ?
N2 C117 H11C 109.5 . . ?
H11A C117 H11C 109.5 . . ?
H11B C117 H11C 109.5 . . ?
N2 C118 H11D 109.5 . . ?
N2 C118 H11E 109.5 . . ?
H11D C118 H11E 109.5 . . ?
N2 C118 H11F 109.5 . . ?
H11D C118 H11F 109.5 . . ?
H11E C118 H11F 109.5 . . ?
C131 O30' Gd2 162.4(19) . . ?
O30' C131 N2' 129(3) . . ?
O30' C131 H13Q 115.3 . . ?
N2' C131 H13Q 115.2 . . ?
C131 N2' C132 122(2) . . ?
C131 N2' C133 119(2) . . ?
C132 N2' C133 118.0(15) . . ?
N2' C132 H13A 109.5 . . ?
N2' C132 H13B 109.5 . . ?
H13A C132 H13B 109.5 . . ?
N2' C132 H13C 109.5 . . ?
H13A C132 H13C 109.5 . . ?
H13B C132 H13C 109.5 . . ?
N2' C133 H13D 109.5 . . ?
N2' C133 H13E 109.5 . . ?
H13D C133 H13E 109.5 . . ?
N2' C133 H13F 109.5 . . ?
H13D C133 H13F 109.5 . . ?
H13E C133 H13F 109.5 . . ?
C119 O31 Gd3 130.1(5) . . ?
C122 O32 Gd4 164.6(16) . . ?
O32 C122 N4 134.2(18) . . ?
O32 C122 H12Y 112.6 . . ?
N4 C122 H12Y 113.2 . . ?
C122 N4 C123 124.7(16) . . ?
C122 N4 C124 118.9(14) . . ?
C123 N4 C124 116.2(14) . . ?
N4 C123 H12A 109.5 . . ?
N4 C123 H12B 109.5 . . ?
H12A C123 H12B 109.5 . . ?
N4 C123 H12C 109.5 . . ?
H12A C123 H12C 109.5 . . ?
H12B C123 H12C 109.5 . . ?
N4 C124 H12D 109.5 . . ?
N4 C124 H12E 109.5 . . ?
H12D C124 H12E 109.5 . . ?
N4 C124 H12F 109.5 . . ?
H12D C124 H12F 109.5 . . ?
H12E C124 H12F 109.5 . . ?
C134 O32' Gd4 133.8(13) . . ?
O32' C134 N4' 127(2) . . ?
O32' C134 H13R 115.9 . . ?
N4' C134 H13R 117.1 . . ?
C134 N4' C136 118(2) . . ?
C134 N4' C135 125(2) . . ?
C136 N4' C135 116.3(16) . . ?
N4' C135 H13G 109.5 . . ?
N4' C135 H13H 109.5 . . ?
H13G C135 H13H 109.5 . . ?
N4' C135 H13I 109.5 . . ?
H13G C135 H13I 109.5 . . ?
H13H C135 H13I 109.5 . . ?
N4' C136 H13J 109.5 . . ?
N4' C136 H13K 109.5 . . ?
H13J C136 H13K 109.5 . . ?
N4' C136 H13L 109.5 . . ?
H13J C136 H13L 109.5 . . ?
H13K C136 H13L 109.5 . . ?
C125 O33 Gd5 142.4(7) . . ?
C128 O34 Gd6 155.7(5) . . ?
C113 N1 C115 121.1(11) . . ?
C113 N1 C114 122.6(14) . . ?
C115 N1 C114 115.9(14) . . ?
C119 N3 C121 120.4(9) . . ?
C119 N3 C120 121.9(10) . . ?
C121 N3 C120 117.0(9) . . ?
C125 N5 C127 121.4(8) . . ?
C125 N5 C126 121.3(9) . . ?
C127 N5 C126 117.3(8) . . ?
C128 N6 C129 121.6(8) . . ?
C128 N6 C130 120.6(7) . . ?
C129 N6 C130 117.8(7) . . ?
C14 C1 C2 119.8(7) . . ?
C14 C1 P1 115.9(5) . . ?
C2 C1 P1 124.2(6) . . ?
C1 C2 C7 120.6(8) . . ?
C1 C2 C3 125.5(7) . . ?
C7 C2 C3 113.9(7) . . ?
C4 C3 C2 123.4(9) . . ?
C4 C3 H3A 118.3 . . ?
C2 C3 H3A 118.3 . . ?
C3 C4 C5 119.5(10) . . ?
C3 C4 H4A 120.2 . . ?
C5 C4 H4A 120.2 . . ?
C6 C5 C4 119.8(9) . . ?
C6 C5 H5A 120.1 . . ?
C4 C5 H5A 120.1 . . ?
C5 C6 C7 121.2(9) . . ?
C5 C6 H6A 119.4 . . ?
C7 C6 H6A 119.4 . . ?
C6 C7 C8 119.9(8) . . ?
C6 C7 C2 122.1(9) . . ?
C8 C7 C2 118.0(7) . . ?
C9 C8 C7 123.2(7) . . ?
C9 C8 H8A 118.4 . . ?
C7 C8 H8A 118.4 . . ?
C8 C9 C10 120.7(8) . . ?
C8 C9 C14 118.2(8) . . ?
C10 C9 C14 121.1(8) . . ?
C11 C10 C9 121.9(8) . . ?
C11 C10 H10A 119.0 . . ?
C9 C10 H10A 119.0 . . ?
C10 C11 C12 118.2(9) . . ?
C10 C11 H11G 120.9 . . ?
C12 C11 H11G 120.9 . . ?
C13 C12 C11 121.0(8) . . ?
C13 C12 H12G 119.5 . . ?
C11 C12 H12G 119.5 . . ?
C12 C13 C14 122.4(7) . . ?
C12 C13 H13M 118.8 . . ?
C14 C13 H13M 118.8 . . ?
C1 C14 C13 124.5(7) . . ?
C1 C14 C9 120.2(7) . . ?
C13 C14 C9 115.3(7) . . ?
C28 C15 C16 118.9(7) . . ?
C28 C15 P2 124.4(6) . . ?
C16 C15 P2 116.7(6) . . ?
C17 C16 C15 124.7(7) . . ?
C17 C16 C21 115.6(8) . . ?
C15 C16 C21 119.8(8) . . ?
C18 C17 C16 122.3(9) . . ?
C18 C17 H17A 118.8 . . ?
C16 C17 H17A 118.8 . . ?
C17 C18 C19 120.5(10) . . ?
C17 C18 H18A 119.7 . . ?
C19 C18 H18A 119.7 . . ?
C20 C19 C18 119.2(10) . . ?
C20 C19 H19A 120.4 . . ?
C18 C19 H19A 120.4 . . ?
C19 C20 C21 121.4(9) . . ?
C19 C20 H20A 119.3 . . ?
C21 C20 H20A 119.3 . . ?
C22 C21 C20 120.6(9) . . ?
C22 C21 C16 118.4(9) . . ?
C20 C21 C16 120.9(9) . . ?
C21 C22 C23 124.6(8) . . ?
C21 C22 H22A 117.7 . . ?
C23 C22 H22A 117.7 . . ?
C22 C23 C24 123.1(9) . . ?
C22 C23 C28 116.9(9) . . ?
C24 C23 C28 120.0(10) . . ?
C25 C24 C23 122.4(9) . . ?
C25 C24 H24A 118.8 . . ?
C23 C24 H24A 118.8 . . ?
C24 C25 C26 119.7(10) . . ?
C24 C25 H25A 120.2 . . ?
C26 C25 H25A 120.2 . . ?
C27 C26 C25 120.4(11) . . ?
C27 C26 H26A 119.8 . . ?
C25 C26 H26A 119.8 . . ?
C26 C27 C28 122.7(9) . . ?
C26 C27 H27A 118.6 . . ?
C28 C27 H27A 118.6 . . ?
C15 C28 C27 124.1(7) . . ?
C15 C28 C23 121.2(8) . . ?
C27 C28 C23 114.6(8) . . ?
C42 C29 C30 119.7(7) . . ?
C42 C29 P3 117.0(6) . . ?
C30 C29 P3 123.3(6) . . ?
C29 C30 C31 124.1(8) . . ?
C29 C30 C35 119.0(8) . . ?
C31 C30 C35 116.8(8) . . ?
C32 C31 C30 120.7(9) . . ?
C32 C31 H31A 119.7 . . ?
C30 C31 H31A 119.7 . . ?
C31 C32 C33 122.0(10) . . ?
C31 C32 H32A 119.0 . . ?
C33 C32 H32A 119.0 . . ?
C34 C33 C32 119.0(10) . . ?
C34 C33 H33A 120.5 . . ?
C32 C33 H33A 120.5 . . ?
C33 C34 C35 123.1(9) . . ?
C33 C34 H34A 118.4 . . ?
C35 C34 H34A 118.4 . . ?
C36 C35 C34 122.6(8) . . ?
C36 C35 C30 119.2(8) . . ?
C34 C35 C30 118.1(9) . . ?
C37 C36 C35 121.9(8) . . ?
C37 C36 H36A 119.1 . . ?
C35 C36 H36A 119.1 . . ?
C36 C37 C38 119.7(8) . . ?
C36 C37 C42 120.5(8) . . ?
C38 C37 C42 119.8(9) . . ?
C39 C38 C37 120.4(9) . . ?
C39 C38 H38A 119.8 . . ?
C37 C38 H38A 119.8 . . ?
C38 C39 C40 120.7(9) . . ?
C38 C39 H39A 119.7 . . ?
C40 C39 H39A 119.7 . . ?
C41 C40 C39 120.6(10) . . ?
C41 C40 H40A 119.7 . . ?
C39 C40 H40A 119.7 . . ?
C40 C41 C42 121.4(9) . . ?
C40 C41 H41A 119.3 . . ?
C42 C41 H41A 119.3 . . ?
C29 C42 C41 123.4(7) . . ?
C29 C42 C37 119.4(8) . . ?
C41 C42 C37 117.1(7) . . ?
C44 C43 C56 118.5(7) . . ?
C44 C43 P4 118.1(6) . . ?
C56 C43 P4 123.0(6) . . ?
C43 C44 C45 123.3(8) . . ?
C43 C44 C49 120.0(8) . . ?
C45 C44 C49 116.7(8) . . ?
C46 C45 C44 121.1(9) . . ?
C46 C45 H45A 119.4 . . ?
C44 C45 H45A 119.4 . . ?
C45 C46 C47 121.1(10) . . ?
C45 C46 H46A 119.5 . . ?
C47 C46 H46A 119.5 . . ?
C48 C47 C46 119.7(10) . . ?
C48 C47 H47A 120.2 . . ?
C46 C47 H47A 120.2 . . ?
C47 C48 C49 121.3(10) . . ?
C47 C48 H48A 119.4 . . ?
C49 C48 H48A 119.4 . . ?
C50 C49 C48 121.5(10) . . ?
C50 C49 C44 118.6(9) . . ?
C48 C49 C44 119.9(10) . . ?
C51 C50 C49 122.7(9) . . ?
C51 C50 H50A 118.6 . . ?
C49 C50 H50A 118.6 . . ?
C50 C51 C52 121.6(10) . . ?
C50 C51 C56 119.3(9) . . ?
C52 C51 C56 119.2(10) . . ?
C53 C52 C51 122.4(11) . . ?
C53 C52 H52A 118.8 . . ?
C51 C52 H52A 118.8 . . ?
C52 C53 C54 119.8(11) . . ?
C52 C53 H53A 120.1 . . ?
C54 C53 H53A 120.1 . . ?
C55 C54 C53 119.8(12) . . ?
C55 C54 H54A 120.1 . . ?
C53 C54 H54A 120.1 . . ?
C54 C55 C56 122.5(10) . . ?
C54 C55 H55A 118.8 . . ?
C56 C55 H55A 118.8 . . ?
C43 C56 C51 120.4(8) . . ?
C43 C56 C55 123.3(8) . . ?
C51 C56 C55 116.3(8) . . ?
C70 C57 C58 119.3(7) . . ?
C70 C57 P5 116.8(6) . . ?
C58 C57 P5 123.9(6) . . ?
C57 C58 C59 126.4(7) . . ?
C57 C58 C63 120.2(8) . . ?
C59 C58 C63 113.4(8) . . ?
C60 C59 C58 124.7(9) . . ?
C60 C59 H59A 117.6 . . ?
C58 C59 H59A 117.6 . . ?
C59 C60 C61 118.2(11) . . ?
C59 C60 H60A 120.9 . . ?
C61 C60 H60A 120.9 . . ?
C62 C61 C60 120.1(10) . . ?
C62 C61 H61A 120.0 . . ?
C60 C61 H61A 120.0 . . ?
C61 C62 C63 123.1(10) . . ?
C61 C62 H62A 118.5 . . ?
C63 C62 H62A 118.5 . . ?
C64 C63 C62 121.4(9) . . ?
C64 C63 C58 118.4(9) . . ?
C62 C63 C58 120.2(10) . . ?
C63 C64 C65 123.4(8) . . ?
C63 C64 H64A 118.3 . . ?
C65 C64 H64A 118.3 . . ?
C64 C65 C66 123.1(8) . . ?
C64 C65 C70 117.9(8) . . ?
C66 C65 C70 118.9(9) . . ?
C67 C66 C65 122.7(9) . . ?
C67 C66 H66A 118.7 . . ?
C65 C66 H66A 118.7 . . ?
C66 C67 C68 119.5(9) . . ?
C66 C67 H67A 120.3 . . ?
C68 C67 H67A 120.3 . . ?
C69 C68 C67 121.2(10) . . ?
C69 C68 H68A 119.4 . . ?
C67 C68 H68A 119.4 . . ?
C68 C69 C70 121.9(8) . . ?
C68 C69 H69A 119.1 . . ?
C70 C69 H69A 119.1 . . ?
C57 C70 C69 123.6(7) . . ?
C57 C70 C65 120.7(8) . . ?
C69 C70 C65 115.7(7) . . ?
C72 C71 C84 119.7(7) . . ?
C72 C71 P6 123.3(6) . . ?
C84 C71 P6 116.6(6) . . ?
C71 C72 C73 125.1(7) . . ?
C71 C72 C77 118.9(8) . . ?
C73 C72 C77 115.9(8) . . ?
C74 C73 C72 122.2(8) . . ?
C74 C73 H73A 118.9 . . ?
C72 C73 H73A 118.9 . . ?
C73 C74 C75 120.4(10) . . ?
C73 C74 H74A 119.8 . . ?
C75 C74 H74A 119.8 . . ?
C76 C75 C74 120.5(10) . . ?
C76 C75 H75A 119.8 . . ?
C74 C75 H75A 119.8 . . ?
C75 C76 C77 122.2(9) . . ?
C75 C76 H76A 118.9 . . ?
C77 C76 H76A 118.9 . . ?
C78 C77 C76 121.2(9) . . ?
C78 C77 C72 120.2(9) . . ?
C76 C77 C72 118.7(10) . . ?
C77 C78 C79 122.0(8) . . ?
C77 C78 H78A 119.0 . . ?
C79 C78 H78A 119.0 . . ?
C78 C79 C80 120.4(9) . . ?
C78 C79 C84 119.2(9) . . ?
C80 C79 C84 120.3(10) . . ?
C81 C80 C79 121.0(10) . . ?
C81 C80 H80A 119.5 . . ?
C79 C80 H80A 119.5 . . ?
C80 C81 C82 120.1(10) . . ?
C80 C81 H81A 119.9 . . ?
C82 C81 H81A 119.9 . . ?
C83 C82 C81 120.1(10) . . ?
C83 C82 H82A 119.9 . . ?
C81 C82 H82A 119.9 . . ?
C82 C83 C84 121.4(9) . . ?
C82 C83 H83A 119.3 . . ?
C84 C83 H83A 119.3 . . ?
C83 C84 C79 117.1(8) . . ?
C83 C84 C71 122.9(7) . . ?
C79 C84 C71 119.9(8) . . ?
C94 C85 C86 120.2(7) . . ?
C94 C85 P7 123.8(6) . . ?
C86 C85 P7 115.9(6) . . ?
C85 C86 C87 124.1(7) . . ?
C85 C86 C91 119.1(8) . . ?
C87 C86 C91 116.8(8) . . ?
C88 C87 C86 122.4(8) . . ?
C88 C87 H87A 118.8 . . ?
C86 C87 H87A 118.8 . . ?
C87 C88 C89 120.2(10) . . ?
C87 C88 H88A 119.9 . . ?
C89 C88 H88A 119.9 . . ?
C90 C89 C88 120.8(10) . . ?
C90 C89 H89A 119.6 . . ?
C88 C89 H89A 119.6 . . ?
C89 C90 C91 121.1(9) . . ?
C89 C90 H90A 119.5 . . ?
C91 C90 H90A 119.5 . . ?
C92 C91 C90 121.5(9) . . ?
C92 C91 C86 119.6(9) . . ?
C90 C91 C86 118.8(9) . . ?
C93 C92 C91 122.1(9) . . ?
C93 C92 H92A 118.9 . . ?
C91 C92 H92A 118.9 . . ?
C92 C93 C98 120.2(9) . . ?
C92 C93 C94 119.9(9) . . ?
C98 C93 C94 119.8(10) . . ?
C85 C94 C95 124.4(8) . . ?
C85 C94 C93 118.9(8) . . ?
C95 C94 C93 116.6(8) . . ?
C96 C95 C94 121.5(9) . . ?
C96 C95 H95A 119.3 . . ?
C94 C95 H95A 119.3 . . ?
C95 C96 C97 119.7(10) . . ?
C95 C96 H96A 120.2 . . ?
C97 C96 H96A 120.2 . . ?
C98 C97 C96 120.7(10) . . ?
C98 C97 H97A 119.6 . . ?
C96 C97 H97A 119.6 . . ?
C97 C98 C93 121.6(10) . . ?
C97 C98 H98A 119.2 . . ?
C93 C98 H98A 119.2 . . ?
C100 C99 C112 119.7(8) . . ?
C100 C99 P8 116.6(6) . . ?
C112 C99 P8 123.0(7) . . ?
C101 C100 C99 122.9(8) . . ?
C101 C100 C105 118.9(10) . . ?
C99 C100 C105 118.2(9) . . ?
C102 C101 C100 120.8(9) . . ?
C102 C101 H10B 119.6 . . ?
C100 C101 H10B 119.6 . . ?
C101 C102 C103 119.9(12) . . ?
C101 C102 H10C 120.0 . . ?
C103 C102 H10C 120.0 . . ?
C104 C103 C102 121.0(12) . . ?
C104 C103 H10D 119.5 . . ?
C102 C103 H10D 119.5 . . ?
C103 C104 C105 120.9(11) . . ?
C103 C104 H10E 119.5 . . ?
C105 C104 H10E 119.5 . . ?
C106 C105 C104 120.0(11) . . ?
C106 C105 C100 121.7(11) . . ?
C104 C105 C100 118.2(12) . . ?
C105 C106 C107 121.7(10) . . ?
C105 C106 H10F 119.2 . . ?
C107 C106 H10F 119.2 . . ?
C106 C107 C112 119.2(11) . . ?
C106 C107 C108 121.1(13) . . ?
C112 C107 C108 119.7(14) . . ?
C109 C108 C107 121.9(15) . . ?
C109 C108 H10G 119.1 . . ?
C107 C108 H10G 119.1 . . ?
C108 C109 C110 119.8(14) . . ?
C108 C109 H10H 120.1 . . ?
C110 C109 H10H 120.1 . . ?
C111 C110 C109 119.9(17) . . ?
C111 C110 H11H 120.0 . . ?
C109 C110 H11H 120.0 . . ?
C110 C111 C112 123.7(14) . . ?
C110 C111 H11I 118.2 . . ?
C112 C111 H11I 118.2 . . ?
C111 C112 C107 114.7(10) . . ?
C111 C112 C99 126.0(9) . . ?
C107 C112 C99 119.3(11) . . ?
O29 C113 N1 125.1(12) . . ?
O29 C113 H11J 117.4 . . ?
N1 C113 H11J 117.4 . . ?
N1 C114 H11K 109.5 . . ?
N1 C114 H11L 109.5 . . ?
H11K C114 H11L 109.5 . . ?
N1 C114 H11M 109.5 . . ?
H11K C114 H11M 109.5 . . ?
H11L C114 H11M 109.5 . . ?
N1 C115 H11N 109.5 . . ?
N1 C115 H11O 109.5 . . ?
H11N C115 H11O 109.5 . . ?
N1 C115 H11P 109.5 . . ?
H11N C115 H11P 109.5 . . ?
H11O C115 H11P 109.5 . . ?
O31 C119 N3 125.3(9) . . ?
O31 C119 H11Q 117.4 . . ?
N3 C119 H11Q 117.4 . . ?
N3 C120 H12H 109.5 . . ?
N3 C120 H12I 109.5 . . ?
H12H C120 H12I 109.5 . . ?
N3 C120 H12J 109.5 . . ?
H12H C120 H12J 109.5 . . ?
H12I C120 H12J 109.5 . . ?
N3 C121 H12K 109.5 . . ?
N3 C121 H12L 109.5 . . ?
H12K C121 H12L 109.5 . . ?
N3 C121 H12M 109.5 . . ?
H12K C121 H12M 109.5 . . ?
H12L C121 H12M 109.5 . . ?
O33 C125 N5 123.4(9) . . ?
O33 C125 H12N 118.3 . . ?
N5 C125 H12N 118.3 . . ?
N5 C126 H12O 109.5 . . ?
N5 C126 H12P 109.5 . . ?
H12O C126 H12P 109.5 . . ?
N5 C126 H12Q 109.5 . . ?
H12O C126 H12Q 109.5 . . ?
H12P C126 H12Q 109.5 . . ?
N5 C127 H12R 109.5 . . ?
N5 C127 H12S 109.5 . . ?
H12R C127 H12S 109.5 . . ?
N5 C127 H12T 109.5 . . ?
H12R C127 H12T 109.5 . . ?
H12S C127 H12T 109.5 . . ?
O34 C128 N6 124.7(8) . . ?
O34 C128 H12U 117.6 . . ?
N6 C128 H12U 117.6 . . ?
N6 C129 H12V 109.5 . . ?
N6 C129 H12W 109.5 . . ?
H12V C129 H12W 109.5 . . ?
N6 C129 H12X 109.5 . . ?
H12V C129 H12X 109.5 . . ?
H12W C129 H12X 109.5 . . ?
N6 C130 H13N 109.5 . . ?
N6 C130 H13O 109.5 . . ?
H13N C130 H13O 109.5 . . ?
N6 C130 H13P 109.5 . . ?
H13N C130 H13P 109.5 . . ?
H13O C130 H13P 109.5 . . ?

_refine_diff_density_max         1.703
_refine_diff_density_min         -1.806
_refine_diff_density_rms         0.141



####################################################################### 
# 
# 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_Ho6
_database_code_depnum_ccdc_archive 'CCDC 2263519'
loop_
_audit_author_name
_audit_author_address
'Songsong BAO'
;Nanjing University
China
;
_audit_update_record             
;
2023-05-17 deposited with the CCDC.	2023-07-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         "'C130 H114 Ho6 N6 O34 P9 [+ solvent]'"
_chemical_formula_sum            'C130 H114 Ho6 N6 O34 P9'
_chemical_formula_weight         3572.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 '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 0.0060 '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'

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

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

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

_cell_length_a                   15.2613(5)
_cell_length_b                   15.4055(5)
_cell_length_c                   29.8204(11)
_cell_angle_alpha                86.6461(18)
_cell_angle_beta                 76.7584(16)
_cell_angle_gamma                89.4210(16)
_cell_volume                     6812.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9116
_cell_measurement_theta_min      2.434
_cell_measurement_theta_max      27.356

_exptl_crystal_description       block
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_F_000             3490
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.625
_shelx_estimated_absorpt_T_min   0.713
_shelx_estimated_absorpt_T_max   0.713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6676
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 with TXS'
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean 4K
_diffrn_reflns_number            51801
_diffrn_reflns_av_unetI/netI     0.0700
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.944
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             23936
_reflns_number_gt                18673
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX 3'
_computing_cell_refinement       'APEX 3'
_computing_data_reduction        "'APEX 3"
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0343P)²+88.8228P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         23936
_refine_ls_number_parameters     1660
_refine_ls_number_restraints     80
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0586
_refine_ls_wR_factor_ref         0.1458
_refine_ls_wR_factor_gt          0.1319
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

# SQUEEZE RESULTS (Version = 211220)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.500 323 86 ' '
2 0.500 1.000 1.000 375 95 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

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
Ho1 Ho 0.50578(3) 0.63881(3) 0.14218(2) 0.03894(13) Uani 1 1 d . . . . .
Ho2 Ho 0.46577(3) 0.38865(5) 0.24103(2) 0.05456(17) Uani 1 1 d D . . . .
Ho3 Ho 0.39161(3) 0.59987(3) 0.35896(2) 0.02822(11) Uani 1 1 d . . . . .
Ho4 Ho 0.43694(3) 0.84620(4) 0.25244(2) 0.04967(16) Uani 1 1 d D . . . .
Ho5 Ho 0.66524(3) 0.62406(3) 0.26187(2) 0.02806(11) Uani 1 1 d . . . . .
Ho6 Ho 0.22133(3) 0.60710(3) 0.25555(2) 0.02834(11) Uani 1 1 d . . . . .
P1 P 0.65980(16) 0.48281(16) 0.16884(8) 0.0286(5) Uani 1 1 d . . . . .
P2 P 0.34338(16) 0.47456(16) 0.16240(8) 0.0304(5) Uani 1 1 d . . . . .
P3 P 0.56890(16) 0.45643(16) 0.33490(9) 0.0318(5) Uani 1 1 d . . . . .
P4 P 0.26119(16) 0.43462(16) 0.32795(9) 0.0312(5) Uani 1 1 d . . . . .
P5 P 0.55098(16) 0.76797(16) 0.34094(8) 0.0288(5) Uani 1 1 d . . . . .
P6 P 0.23782(16) 0.75079(16) 0.33613(9) 0.0318(5) Uani 1 1 d . . . . .
P7 P 0.63896(16) 0.79038(16) 0.17456(8) 0.0307(5) Uani 1 1 d . . . . .
P8 P 0.31715(17) 0.77973(16) 0.17281(8) 0.0330(6) Uani 1 1 d . . . . .
P9 P 0.4460(2) 0.6173(2) 0.25373(10) 0.0468(7) Uani 1 1 d . . . . .
O1 O 0.6183(4) 0.5442(4) 0.1381(2) 0.0360(16) Uani 1 1 d . . . . .
O2 O 0.5968(4) 0.4068(4) 0.1887(2) 0.0334(15) Uani 1 1 d . . . . .
O3 O 0.6900(4) 0.5274(4) 0.2070(2) 0.0323(14) Uani 1 1 d . . . . .
O4 O 0.4130(4) 0.5337(5) 0.1307(2) 0.0408(16) Uani 1 1 d . . . . .
O5 O 0.3889(4) 0.4044(5) 0.1865(2) 0.0403(17) Uani 1 1 d . . . . .
O6 O 0.2730(5) 0.5241(5) 0.1966(2) 0.0439(17) Uani 1 1 d . . . . .
O7 O 0.5299(4) 0.4212(4) 0.2967(2) 0.0353(15) Uani 1 1 d . . . . .
O8 O 0.4963(4) 0.5010(4) 0.3697(2) 0.0374(16) Uani 1 1 d . . . . .
O9 O 0.6520(4) 0.5134(4) 0.3149(2) 0.0393(16) Uani 1 1 d . . . . .
O10 O 0.3325(4) 0.3877(4) 0.2929(2) 0.0388(16) Uani 1 1 d . . . . .
O11 O 0.3017(5) 0.4855(4) 0.3603(2) 0.0383(16) Uani 1 1 d . . . . .
O12 O 0.2002(4) 0.4910(4) 0.3052(3) 0.0409(17) Uani 1 1 d . . . . .
O13 O 0.4774(4) 0.7087(4) 0.3705(2) 0.0372(16) Uani 1 1 d . . . . .
O14 O 0.5142(4) 0.8274(4) 0.3070(2) 0.0332(15) Uani 1 1 d . . . . .
O15 O 0.6341(4) 0.7207(4) 0.3161(2) 0.0388(16) Uani 1 1 d . . . . .
O16 O 0.2698(4) 0.6903(4) 0.3704(2) 0.0363(15) Uani 1 1 d . . . . .
O17 O 0.3178(5) 0.7959(5) 0.3028(2) 0.0429(17) Uani 1 1 d . . . . .
O18 O 0.1768(4) 0.7033(4) 0.3113(2) 0.0348(15) Uani 1 1 d . . . . .
O19 O 0.6066(4) 0.7490(4) 0.1361(2) 0.0396(16) Uani 1 1 d . . . . .
O20 O 0.5681(4) 0.8508(5) 0.2008(2) 0.0441(18) Uani 1 1 d . . . . .
O21 O 0.6684(5) 0.7227(4) 0.2065(3) 0.0477(19) Uani 1 1 d . . . . .
O22 O 0.3920(4) 0.7304(5) 0.1417(2) 0.0421(17) Uani 1 1 d . . . . .
O23 O 0.3559(5) 0.8458(4) 0.1992(2) 0.0386(16) Uani 1 1 d . . . . .
O24 O 0.2464(4) 0.7210(4) 0.2056(2) 0.0356(15) Uani 1 1 d . . . . .
O25 O 0.4694(6) 0.5476(7) 0.2191(3) 0.072(3) Uani 1 1 d . U . . .
O26 O 0.5071(4) 0.6170(4) 0.2844(2) 0.0306(14) Uani 1 1 d . . . . .
O27 O 0.3538(4) 0.6076(4) 0.2817(2) 0.0301(14) Uani 1 1 d . . . . .
O28 O 0.4585(6) 0.6958(6) 0.2220(3) 0.070(3) Uani 1 1 d . U . . .
O29 O 0.5339(5) 0.6690(6) 0.0629(3) 0.056(2) Uani 1 1 d . . . . .
O30 O 0.499(2) 0.2539(11) 0.2622(11) 0.101(13) Uiso 0.5 1 d D . P A 1
C116 C 0.5093(15) 0.2014(14) 0.2857(8) 0.049(6) Uiso 0.5 1 d D . P A 1
H11R H 0.484641 0.213501 0.317276 0.059 Uiso 0.5 1 d R U P A 1
N2 N 0.5547(14) 0.1218(12) 0.2809(6) 0.048(5) Uiso 0.5 1 d D . P A 1
C117 C 0.6015(14) 0.0941(14) 0.2367(7) 0.047(5) Uiso 0.5 1 d D . P A 1
H11A H 0.628732 0.037085 0.240640 0.070 Uiso 0.5 1 calc R U P A 1
H11B H 0.559015 0.089886 0.216788 0.070 Uiso 0.5 1 calc R U P A 1
H11C H 0.648764 0.136374 0.222568 0.070 Uiso 0.5 1 calc R U P A 1
C118 C 0.557(2) 0.0668(17) 0.3214(9) 0.064(7) Uiso 0.5 1 d D . P A 1
H11D H 0.591161 0.014036 0.312257 0.096 Uiso 0.5 1 calc R U P A 1
H11E H 0.586035 0.098099 0.341833 0.096 Uiso 0.5 1 calc R U P A 1
H11F H 0.495436 0.051023 0.337720 0.096 Uiso 0.5 1 calc R U P A 1
O30' O 0.4965(17) 0.2492(9) 0.2494(9) 0.064(7) Uiso 0.5 1 d D . P A 2
C131 C 0.537(3) 0.194(2) 0.2540(13) 0.153(19) Uiso 0.5 1 d D . P A 2
H13Q H 0.563553 0.169231 0.225065 0.184 Uiso 0.5 1 d R U P A 2
N2' N 0.535(2) 0.146(2) 0.2953(9) 0.083(8) Uiso 0.5 1 d D . P A 2
C132 C 0.579(4) 0.062(3) 0.2948(18) 0.20(3) Uiso 0.5 1 d D . P A 2
H13A H 0.570989 0.037718 0.326530 0.297 Uiso 0.5 1 calc R U P A 2
H13B H 0.551763 0.023322 0.276935 0.297 Uiso 0.5 1 calc R U P A 2
H13C H 0.643081 0.069458 0.280702 0.297 Uiso 0.5 1 calc R U P A 2
C133 C 0.481(4) 0.173(4) 0.3381(17) 0.24(3) Uiso 0.5 1 d D . P A 2
H13D H 0.487985 0.131680 0.363262 0.357 Uiso 0.5 1 calc R U P A 2
H13E H 0.500187 0.230955 0.343870 0.357 Uiso 0.5 1 calc R U P A 2
H13F H 0.417653 0.174839 0.336266 0.357 Uiso 0.5 1 calc R U P A 2
O31 O 0.3346(5) 0.5801(5) 0.4390(2) 0.0418(17) Uani 1 1 d . . . . .
O32 O 0.405(6) 0.9819(17) 0.256(4) 0.48(6) Uiso 0.5 1 d D . P B 1
C122 C 0.3685(19) 1.0473(19) 0.2598(10) 0.077(8) Uiso 0.5 1 d D . P B 1
H12Y H 0.384463 1.080610 0.230844 0.093 Uiso 0.5 1 d R U P B 1
N4 N 0.3117(17) 1.0977(16) 0.2930(7) 0.050(7) Uiso 0.5 1 d D . P B 1
C123 C 0.2652(19) 1.1811(17) 0.2846(10) 0.072(8) Uiso 0.5 1 d D . P B 1
H12A H 0.230523 1.200925 0.314080 0.108 Uiso 0.5 1 calc R U P B 1
H12B H 0.310163 1.225259 0.270070 0.108 Uiso 0.5 1 calc R U P B 1
H12C H 0.224552 1.171681 0.264244 0.108 Uiso 0.5 1 calc R U P B 1
C124 C 0.300(4) 1.073(3) 0.3433(10) 0.145(18) Uiso 0.5 1 d D . P B 1
H12D H 0.259024 1.114357 0.361390 0.218 Uiso 0.5 1 calc R U P B 1
H12E H 0.274933 1.014389 0.350040 0.218 Uiso 0.5 1 calc R U P B 1
H12F H 0.358622 1.075045 0.351516 0.218 Uiso 0.5 1 calc R U P B 1
O32' O 0.4001(9) 0.9790(8) 0.2625(5) 0.036(3) Uiso 0.5 1 d D . P B 2
C134 C 0.3543(14) 0.9959(14) 0.2965(7) 0.045(5) Uiso 0.5 1 d D . P B 2
H13R H 0.338081 0.963356 0.325662 0.053 Uiso 0.5 1 d R U P B 2
N4' N 0.311(3) 1.078(2) 0.2978(13) 0.13(2) Uiso 0.5 1 d D . P B 2
C135 C 0.310(3) 1.135(3) 0.2552(13) 0.158(19) Uiso 0.5 1 d D . P B 2
H13G H 0.314849 1.195943 0.261754 0.237 Uiso 0.5 1 calc R U P B 2
H13H H 0.253065 1.125862 0.245937 0.237 Uiso 0.5 1 calc R U P B 2
H13I H 0.360373 1.119608 0.230267 0.237 Uiso 0.5 1 calc R U P B 2
C136 C 0.264(4) 1.121(3) 0.3408(13) 0.17(2) Uiso 0.5 1 d D . P B 2
H13J H 0.239969 1.177003 0.332348 0.251 Uiso 0.5 1 calc R U P B 2
H13K H 0.214722 1.083356 0.357974 0.251 Uiso 0.5 1 calc R U P B 2
H13L H 0.307024 1.129648 0.360009 0.251 Uiso 0.5 1 calc R U P B 2
O33 O 0.8165(4) 0.6575(5) 0.2537(2) 0.0433(17) Uani 1 1 d . . . . .
O34 O 0.0769(4) 0.5853(5) 0.2499(3) 0.0436(18) Uani 1 1 d . . . . .
N1 N 0.4976(9) 0.7240(10) -0.0020(5) 0.095(4) Uani 1 1 d . U . . .
N3 N 0.2751(7) 0.5058(6) 0.5071(3) 0.055(3) Uani 1 1 d . . . . .
N5 N 0.9458(6) 0.7376(6) 0.2258(3) 0.045(2) Uani 1 1 d . . . . .
N6 N -0.0124(6) 0.5117(6) 0.2139(3) 0.043(2) Uani 1 1 d . . . . .
C1 C 0.7650(6) 0.4437(6) 0.1296(3) 0.032(2) Uani 1 1 d . . . . .
C2 C 0.7837(7) 0.3553(7) 0.1205(3) 0.039(2) Uani 1 1 d . . . . .
C3 C 0.7242(9) 0.2864(8) 0.1395(5) 0.063(4) Uani 1 1 d . . . . .
H3A H 0.668005 0.298580 0.159502 0.076 Uiso 1 1 calc R U . . .
C4 C 0.7462(10) 0.2026(8) 0.1297(5) 0.074(4) Uani 1 1 d . . . . .
H4A H 0.704935 0.157241 0.142776 0.089 Uiso 1 1 calc R U . . .
C5 C 0.8313(9) 0.1817(8) 0.0996(4) 0.056(3) Uani 1 1 d . . . . .
H5A H 0.846250 0.122966 0.093296 0.067 Uiso 1 1 calc R U . . .
C6 C 0.8882(8) 0.2451(8) 0.0808(4) 0.051(3) Uani 1 1 d . . . . .
H6A H 0.943847 0.230809 0.060901 0.062 Uiso 1 1 calc R U . . .
C7 C 0.8690(7) 0.3329(7) 0.0895(3) 0.039(2) Uani 1 1 d . . . . .
C8 C 0.9310(7) 0.3976(8) 0.0686(3) 0.044(3) Uani 1 1 d . . . . .
H8A H 0.985559 0.381940 0.048236 0.053 Uiso 1 1 calc R U . . .
C9 C 0.9143(6) 0.4833(7) 0.0771(3) 0.035(2) Uani 1 1 d . . . . .
C10 C 0.9798(7) 0.5474(7) 0.0555(4) 0.042(2) Uani 1 1 d . . . . .
H10A H 1.034371 0.530118 0.035672 0.050 Uiso 1 1 calc R U . . .
C11 C 0.9652(7) 0.6313(8) 0.0630(4) 0.047(3) Uani 1 1 d . . . . .
H11G H 1.008109 0.673921 0.047863 0.056 Uiso 1 1 calc R U . . .
C12 C 0.8837(7) 0.6564(7) 0.0943(3) 0.042(2) Uani 1 1 d . . . . .
H12G H 0.874917 0.715892 0.100742 0.050 Uiso 1 1 calc R U . . .
C13 C 0.8183(6) 0.5972(6) 0.1150(3) 0.034(2) Uani 1 1 d . . . . .
H13M H 0.764190 0.616990 0.134272 0.040 Uiso 1 1 calc R U . . .
C14 C 0.8298(6) 0.5077(6) 0.1083(3) 0.031(2) Uani 1 1 d . . . . .
C15 C 0.2776(6) 0.4189(6) 0.1283(3) 0.032(2) Uani 1 1 d . . . . .
C16 C 0.2058(7) 0.3631(6) 0.1529(4) 0.043(3) Uani 1 1 d . . . . .
C17 C 0.1900(8) 0.3400(7) 0.2013(4) 0.048(3) Uani 1 1 d . . . . .
H17A H 0.228442 0.362381 0.218818 0.058 Uiso 1 1 calc R U . . .
C18 C 0.1201(9) 0.2859(8) 0.2227(5) 0.068(4) Uani 1 1 d . . . . .
H18A H 0.112422 0.271160 0.254774 0.081 Uiso 1 1 calc R U . . .
C19 C 0.0593(9) 0.2515(9) 0.1994(7) 0.087(5) Uani 1 1 d . . . . .
H19A H 0.010813 0.215437 0.215535 0.104 Uiso 1 1 calc R U . . .
C20 C 0.0713(9) 0.2709(8) 0.1533(6) 0.071(4) Uani 1 1 d . . . . .
H20A H 0.030717 0.247919 0.137177 0.086 Uiso 1 1 calc R U . . .
C21 C 0.1437(8) 0.3250(7) 0.1289(5) 0.055(3) Uani 1 1 d . . . . .
C22 C 0.1571(8) 0.3437(8) 0.0814(5) 0.056(3) Uani 1 1 d . . . . .
H22A H 0.116032 0.319502 0.065911 0.067 Uiso 1 1 calc R U . . .
C23 C 0.2257(8) 0.3947(8) 0.0558(4) 0.053(3) Uani 1 1 d . . . . .
C24 C 0.2361(9) 0.4151(10) 0.0078(4) 0.066(4) Uani 1 1 d . . . . .
H24A H 0.191403 0.395036 -0.006705 0.079 Uiso 1 1 calc R U . . .
C25 C 0.3052(9) 0.4607(12) -0.0181(4) 0.086(6) Uani 1 1 d . . . . .
H25A H 0.310302 0.471865 -0.050305 0.103 Uiso 1 1 calc R U . . .
C26 C 0.3710(9) 0.4922(11) 0.0039(4) 0.076(5) Uani 1 1 d . . . . .
H26A H 0.420640 0.524872 -0.013903 0.091 Uiso 1 1 calc R U . . .
C27 C 0.3646(8) 0.4766(8) 0.0498(4) 0.053(3) Uani 1 1 d . . . . .
H27A H 0.411397 0.496639 0.062802 0.064 Uiso 1 1 calc R U . . .
C28 C 0.2895(7) 0.4309(7) 0.0795(3) 0.040(2) Uani 1 1 d . . . . .
C29 C 0.6137(6) 0.3620(7) 0.3619(3) 0.038(2) Uani 1 1 d . . . . .
C30 C 0.5913(7) 0.3428(6) 0.4108(4) 0.040(2) Uani 1 1 d . . . . .
C31 C 0.5428(8) 0.3996(7) 0.4450(4) 0.049(3) Uani 1 1 d . . . . .
H31A H 0.524041 0.454702 0.434611 0.058 Uiso 1 1 calc R U . . .
C32 C 0.5225(9) 0.3782(8) 0.4917(4) 0.056(3) Uani 1 1 d . . . . .
H32A H 0.492615 0.418908 0.512733 0.067 Uiso 1 1 calc R U . . .
C33 C 0.5460(10) 0.2960(8) 0.5083(4) 0.063(4) Uani 1 1 d . . . . .
H33A H 0.529415 0.279516 0.540339 0.076 Uiso 1 1 calc R U . . .
C34 C 0.5929(9) 0.2402(8) 0.4778(4) 0.060(4) Uani 1 1 d . . . . .
H34A H 0.608708 0.184836 0.489280 0.072 Uiso 1 1 calc R U . . .
C35 C 0.6197(8) 0.2614(7) 0.4287(4) 0.046(3) Uani 1 1 d . . . . .
C36 C 0.6737(7) 0.2063(7) 0.3981(4) 0.050(3) Uani 1 1 d . . . . .
H36A H 0.691906 0.152187 0.409906 0.059 Uiso 1 1 calc R U . . .
C37 C 0.7019(7) 0.2280(7) 0.3509(4) 0.044(3) Uani 1 1 d . . . . .
C38 C 0.7618(8) 0.1723(7) 0.3203(5) 0.056(3) Uani 1 1 d . . . . .
H38A H 0.780696 0.119017 0.332770 0.067 Uiso 1 1 calc R U . . .
C39 C 0.7918(8) 0.1929(8) 0.2748(5) 0.064(4) Uani 1 1 d . . . . .
H39A H 0.830937 0.154897 0.255668 0.077 Uiso 1 1 calc R U . . .
C40 C 0.7640(7) 0.2721(8) 0.2562(4) 0.053(3) Uani 1 1 d . . . . .
H40A H 0.786354 0.288528 0.224454 0.063 Uiso 1 1 calc R U . . .
C41 C 0.7055(7) 0.3250(7) 0.2834(4) 0.041(2) Uani 1 1 d . . . . .
H41A H 0.685053 0.376035 0.269523 0.050 Uiso 1 1 calc R U . . .
C42 C 0.6736(6) 0.3073(6) 0.3316(4) 0.037(2) Uani 1 1 d . . . . .
C43 C 0.1895(6) 0.3527(6) 0.3664(3) 0.031(2) Uani 1 1 d . . . . .
C44 C 0.2272(7) 0.3093(6) 0.4003(3) 0.036(2) Uani 1 1 d . . . . .
C45 C 0.3209(8) 0.3128(6) 0.4016(4) 0.044(3) Uani 1 1 d . . . . .
H45A H 0.361460 0.345921 0.378029 0.053 Uiso 1 1 calc R U . . .
C46 C 0.3526(10) 0.2701(7) 0.4357(4) 0.058(3) Uani 1 1 d . . . . .
H46A H 0.415266 0.270697 0.434789 0.070 Uiso 1 1 calc R U . . .
C47 C 0.2929(11) 0.2250(7) 0.4724(4) 0.065(4) Uani 1 1 d . . . . .
H47A H 0.314874 0.200198 0.497597 0.078 Uiso 1 1 calc R U . . .
C48 C 0.2040(10) 0.2162(7) 0.4724(4) 0.061(3) Uani 1 1 d . . . . .
H48A H 0.165481 0.183220 0.496917 0.073 Uiso 1 1 calc R U . . .
C49 C 0.1688(8) 0.2554(7) 0.4365(4) 0.049(3) Uani 1 1 d . . . . .
C50 C 0.0772(8) 0.2452(8) 0.4366(4) 0.057(3) Uani 1 1 d . . . . .
H50A H 0.039485 0.211666 0.461146 0.069 Uiso 1 1 calc R U . . .
C51 C 0.0418(7) 0.2822(7) 0.4024(4) 0.051(3) Uani 1 1 d . . . . .
C52 C -0.0513(8) 0.2672(10) 0.4011(5) 0.074(4) Uani 1 1 d . . . . .
H52A H -0.087688 0.231294 0.425052 0.089 Uiso 1 1 calc R U . . .
C53 C -0.0867(10) 0.3012(11) 0.3684(7) 0.094(6) Uani 1 1 d . . . . .
H53A H -0.148947 0.293918 0.369633 0.113 Uiso 1 1 calc R U . . .
C54 C -0.0307(9) 0.3494(10) 0.3308(6) 0.089(5) Uani 1 1 d . . . . .
H54A H -0.055101 0.368908 0.305402 0.107 Uiso 1 1 calc R U . . .
C55 C 0.0569(9) 0.3689(9) 0.3298(5) 0.073(4) Uani 1 1 d . . . . .
H55A H 0.090317 0.405186 0.305044 0.087 Uiso 1 1 calc R U . . .
C56 C 0.0986(7) 0.3358(7) 0.3650(4) 0.043(3) Uani 1 1 d . . . . .
C57 C 0.5859(7) 0.8390(7) 0.3809(3) 0.037(2) Uani 1 1 d . . . . .
C58 C 0.6744(7) 0.8411(7) 0.3894(3) 0.040(3) Uani 1 1 d . . . . .
C59 C 0.7402(8) 0.7750(9) 0.3767(4) 0.056(3) Uani 1 1 d . . . . .
H59A H 0.724514 0.726402 0.361891 0.067 Uiso 1 1 calc R U . . .
C60 C 0.8255(9) 0.7784(12) 0.3848(4) 0.078(5) Uani 1 1 d . . . . .
H60A H 0.865739 0.731298 0.376961 0.094 Uiso 1 1 calc R U . . .
C61 C 0.8539(11) 0.8520(13) 0.4049(5) 0.082(5) Uani 1 1 d . . . . .
H61A H 0.913917 0.856969 0.408346 0.099 Uiso 1 1 calc R U . . .
C62 C 0.7944(10) 0.9122(11) 0.4183(4) 0.073(5) Uani 1 1 d . . . . .
H62A H 0.812642 0.960682 0.432219 0.087 Uiso 1 1 calc R U . . .
C63 C 0.7011(9) 0.9096(8) 0.4132(4) 0.052(3) Uani 1 1 d . . . . .
C64 C 0.6387(10) 0.9693(9) 0.4310(4) 0.062(4) Uani 1 1 d . . . . .
H64A H 0.656787 1.015262 0.446852 0.074 Uiso 1 1 calc R U . . .
C65 C 0.5493(9) 0.9664(7) 0.4273(3) 0.054(3) Uani 1 1 d . . . . .
C66 C 0.4843(12) 1.0278(9) 0.4477(5) 0.074(4) Uani 1 1 d . . . . .
H66A H 0.502963 1.073336 0.463630 0.089 Uiso 1 1 calc R U . . .
C67 C 0.3963(13) 1.0241(9) 0.4454(5) 0.082(5) Uani 1 1 d . . . . .
H67A H 0.354940 1.066794 0.459030 0.098 Uiso 1 1 calc R U . . .
C68 C 0.3671(10) 0.9556(8) 0.4224(4) 0.063(4) Uani 1 1 d . . . . .
H68A H 0.305337 0.950945 0.421875 0.076 Uiso 1 1 calc R U . . .
C69 C 0.4269(8) 0.8971(7) 0.4012(4) 0.051(3) Uani 1 1 d . . . . .
H69A H 0.406385 0.852456 0.385351 0.061 Uiso 1 1 calc R U . . .
C70 C 0.5205(7) 0.9008(6) 0.4020(3) 0.035(2) Uani 1 1 d . . . . .
C71 C 0.1701(7) 0.8392(7) 0.3675(4) 0.042(2) Uani 1 1 d . . . . .
C72 C 0.1606(7) 0.8528(7) 0.4147(4) 0.043(2) Uani 1 1 d . . . . .
C73 C 0.1994(8) 0.7982(8) 0.4453(4) 0.050(3) Uani 1 1 d . . . . .
H73A H 0.229238 0.746491 0.434414 0.060 Uiso 1 1 calc R U . . .
C74 C 0.1949(9) 0.8183(8) 0.4894(4) 0.058(3) Uani 1 1 d . . . . .
H74A H 0.221902 0.780182 0.508524 0.070 Uiso 1 1 calc R U . . .
C75 C 0.1516(9) 0.8937(8) 0.5081(4) 0.065(4) Uani 1 1 d . . . . .
H75A H 0.149188 0.906369 0.539117 0.078 Uiso 1 1 calc R U . . .
C76 C 0.1140(8) 0.9471(8) 0.4808(4) 0.057(3) Uani 1 1 d . . . . .
H76A H 0.085436 0.998456 0.493011 0.068 Uiso 1 1 calc R U . . .
C77 C 0.1150(8) 0.9301(7) 0.4344(4) 0.051(3) Uani 1 1 d . . . . .
C78 C 0.0781(8) 0.9864(7) 0.4071(4) 0.056(3) Uani 1 1 d . . . . .
H78A H 0.046749 1.035819 0.420230 0.067 Uiso 1 1 calc R U . . .
C79 C 0.0848(7) 0.9736(6) 0.3599(5) 0.052(3) Uani 1 1 d . . . . .
C80 C 0.0494(9) 1.0349(8) 0.3312(6) 0.069(4) Uani 1 1 d . . . . .
H80A H 0.016543 1.083174 0.344734 0.083 Uiso 1 1 calc R U . . .
C81 C 0.0608(9) 1.0269(8) 0.2864(6) 0.067(4) Uani 1 1 d . . . . .
H81A H 0.036709 1.069896 0.268547 0.080 Uiso 1 1 calc R U . . .
C82 C 0.1083(9) 0.9556(8) 0.2644(5) 0.062(3) Uani 1 1 d . . . . .
H82A H 0.116276 0.951304 0.232057 0.074 Uiso 1 1 calc R U . . .
C83 C 0.1424(8) 0.8929(7) 0.2901(4) 0.052(3) Uani 1 1 d . . . . .
H83A H 0.173275 0.844685 0.275403 0.063 Uiso 1 1 calc R U . . .
C84 C 0.1323(7) 0.8990(7) 0.3388(4) 0.044(3) Uani 1 1 d . . . . .
C85 C 0.7415(6) 0.8560(6) 0.1512(3) 0.031(2) Uani 1 1 d . . . . .
C86 C 0.7795(7) 0.8965(6) 0.1850(3) 0.035(2) Uani 1 1 d . . . . .
C87 C 0.7375(7) 0.8898(6) 0.2348(4) 0.039(2) Uani 1 1 d . . . . .
H87A H 0.681718 0.860039 0.245571 0.047 Uiso 1 1 calc R U . . .
C88 C 0.7781(7) 0.9261(7) 0.2657(4) 0.046(3) Uani 1 1 d . . . . .
H88A H 0.750532 0.919536 0.297723 0.055 Uiso 1 1 calc R U . . .
C89 C 0.8594(8) 0.9728(7) 0.2516(4) 0.050(3) Uani 1 1 d . . . . .
H89A H 0.887024 0.996363 0.273703 0.060 Uiso 1 1 calc R U . . .
C90 C 0.8979(8) 0.9838(7) 0.2057(5) 0.056(3) Uani 1 1 d . . . . .
H90A H 0.950442 1.018831 0.196207 0.068 Uiso 1 1 calc R U . . .
C91 C 0.8622(7) 0.9445(6) 0.1710(4) 0.040(2) Uani 1 1 d . . . . .
C92 C 0.9078(7) 0.9493(7) 0.1243(4) 0.048(3) Uani 1 1 d . . . . .
H92A H 0.963436 0.979810 0.115402 0.057 Uiso 1 1 calc R U . . .
C93 C 0.8738(7) 0.9109(7) 0.0908(4) 0.042(3) Uani 1 1 d . . . . .
C94 C 0.7886(6) 0.8647(6) 0.1040(3) 0.035(2) Uani 1 1 d . . . . .
C95 C 0.7597(7) 0.8250(7) 0.0675(3) 0.040(2) Uani 1 1 d . . . . .
H95A H 0.704003 0.794476 0.074599 0.048 Uiso 1 1 calc R U . . .
C96 C 0.8098(8) 0.8291(8) 0.0223(4) 0.055(3) Uani 1 1 d . . . . .
H96A H 0.788255 0.801919 -0.000925 0.066 Uiso 1 1 calc R U . . .
C97 C 0.8950(9) 0.8750(10) 0.0105(4) 0.071(4) Uani 1 1 d . . . . .
H97A H 0.929283 0.877984 -0.020446 0.085 Uiso 1 1 calc R U . . .
C98 C 0.9259(8) 0.9135(9) 0.0432(4) 0.058(4) Uani 1 1 d . . . . .
H98A H 0.982298 0.942705 0.035150 0.070 Uiso 1 1 calc R U . . .
C99 C 0.2597(6) 0.8348(6) 0.1313(3) 0.035(2) Uani 1 1 d . . . . .
C100 C 0.2339(7) 0.7848(8) 0.0984(3) 0.043(3) Uani 1 1 d . . . . .
C101 C 0.2336(7) 0.6923(8) 0.1018(4) 0.045(3) Uani 1 1 d . . . . .
H10B H 0.248885 0.661511 0.127488 0.054 Uiso 1 1 calc R U . . .
C102 C 0.2111(8) 0.6490(9) 0.0680(4) 0.054(3) Uani 1 1 d . . . . .
H10C H 0.209363 0.587231 0.070862 0.065 Uiso 1 1 calc R U . . .
C103 C 0.1903(8) 0.6912(13) 0.0288(4) 0.076(5) Uani 1 1 d . . . . .
H10D H 0.180242 0.658148 0.004589 0.091 Uiso 1 1 calc R U . . .
C104 C 0.1846(9) 0.7764(12) 0.0256(5) 0.077(5) Uani 1 1 d . . . . .
H10E H 0.166363 0.804308 -0.000062 0.093 Uiso 1 1 calc R U . . .
C105 C 0.2056(8) 0.8272(10) 0.0599(4) 0.063(4) Uani 1 1 d . . . . .
C106 C 0.2006(10) 0.9155(11) 0.0567(5) 0.088(6) Uani 1 1 d . . . . .
H10F H 0.181866 0.943362 0.031236 0.106 Uiso 1 1 calc R U . . .
C107 C 0.2222(9) 0.9663(9) 0.0899(5) 0.072(4) Uani 1 1 d . U . . .
C108 C 0.2160(12) 1.0590(11) 0.0851(7) 0.100(6) Uani 1 1 d . U . . .
H10G H 0.196997 1.085171 0.059253 0.119 Uiso 1 1 calc R U . . .
C109 C 0.2365(13) 1.1092(11) 0.1162(7) 0.108(6) Uani 1 1 d . U . . .
H10H H 0.232064 1.170567 0.112219 0.130 Uiso 1 1 calc R U . . .
C110 C 0.2641(13) 1.0729(9) 0.1539(6) 0.106(6) Uani 1 1 d . U . . .
H11H H 0.278297 1.109122 0.176016 0.127 Uiso 1 1 calc R U . . .
C111 C 0.2710(11) 0.9839(9) 0.1595(6) 0.085(5) Uani 1 1 d . U . . .
H11I H 0.290124 0.959929 0.185736 0.102 Uiso 1 1 calc R U . . .
C112 C 0.2509(8) 0.9264(8) 0.1276(4) 0.054(3) Uani 1 1 d . U . . .
C113 C 0.4798(12) 0.6840(11) 0.0405(6) 0.091(5) Uani 1 1 d . U . . .
H11J H 0.419461 0.666266 0.053452 0.110 Uiso 1 1 calc R U . . .
C114 C 0.4323(17) 0.728(2) -0.0326(10) 0.195(11) Uani 1 1 d . U . . .
H11K H 0.459478 0.760552 -0.061702 0.292 Uiso 1 1 calc R U . . .
H11L H 0.417169 0.669291 -0.038906 0.292 Uiso 1 1 calc R U . . .
H11M H 0.377451 0.758035 -0.017241 0.292 Uiso 1 1 calc R U . . .
C115 C 0.5896(10) 0.7544(11) -0.0244(6) 0.096(5) Uani 1 1 d . U . . .
H11N H 0.607420 0.731891 -0.055243 0.144 Uiso 1 1 calc R U . . .
H11O H 0.631593 0.733281 -0.005826 0.144 Uiso 1 1 calc R U . . .
H11P H 0.590808 0.818077 -0.027033 0.144 Uiso 1 1 calc R U . . .
C119 C 0.3238(8) 0.5124(8) 0.4635(4) 0.051(3) Uani 1 1 d . . . . .
H11Q H 0.351782 0.461335 0.450635 0.062 Uiso 1 1 calc R U . . .
C120 C 0.2680(13) 0.4243(9) 0.5351(6) 0.103(6) Uani 1 1 d . U . . .
H12H H 0.229723 0.432648 0.565704 0.154 Uiso 1 1 calc R U . . .
H12I H 0.241309 0.379670 0.520131 0.154 Uiso 1 1 calc R U . . .
H12J H 0.328019 0.405733 0.538116 0.154 Uiso 1 1 calc R U . . .
C121 C 0.2292(8) 0.5799(7) 0.5301(4) 0.054(3) Uani 1 1 d . . . . .
H12K H 0.197632 0.561272 0.561623 0.081 Uiso 1 1 calc R U . . .
H12L H 0.273345 0.624977 0.531166 0.081 Uiso 1 1 calc R U . . .
H12M H 0.185575 0.603218 0.513034 0.081 Uiso 1 1 calc R U . . .
C125 C 0.8759(7) 0.6921(7) 0.2207(4) 0.042(2) Uani 1 1 d . . . . .
H12N H 0.869703 0.684887 0.190172 0.050 Uiso 1 1 calc R U . . .
C126 C 1.0151(8) 0.7718(8) 0.1860(5) 0.061(3) Uani 1 1 d . . . . .
H12O H 1.074090 0.748753 0.188330 0.092 Uiso 1 1 calc R U . . .
H12P H 1.016349 0.835410 0.185655 0.092 Uiso 1 1 calc R U . . .
H12Q H 1.001058 0.753922 0.157383 0.092 Uiso 1 1 calc R U . . .
C127 C 0.9557(8) 0.7576(8) 0.2711(4) 0.060(3) Uani 1 1 d . . . . .
H12R H 1.010996 0.791438 0.268220 0.089 Uiso 1 1 calc R U . . .
H12S H 0.903851 0.791504 0.286347 0.089 Uiso 1 1 calc R U . . .
H12T H 0.959115 0.703415 0.289581 0.089 Uiso 1 1 calc R U . . .
C128 C 0.0082(7) 0.5407(7) 0.2508(4) 0.041(2) Uani 1 1 d . . . . .
H12U H -0.031368 0.527042 0.279940 0.049 Uiso 1 1 calc R U . . .
C129 C -0.0959(8) 0.4623(8) 0.2181(5) 0.064(4) Uani 1 1 d . . . . .
H12V H -0.100674 0.445737 0.187529 0.096 Uiso 1 1 calc R U . . .
H12W H -0.095193 0.409773 0.238255 0.096 Uiso 1 1 calc R U . . .
H12X H -0.147579 0.498289 0.231379 0.096 Uiso 1 1 calc R U . . .
C130 C 0.0446(8) 0.5317(8) 0.1683(4) 0.058(3) Uani 1 1 d . . . . .
H13N H 0.052300 0.479351 0.150661 0.087 Uiso 1 1 calc R U . . .
H13O H 0.103583 0.551882 0.171346 0.087 Uiso 1 1 calc R U . . .
H13P H 0.016443 0.577357 0.152172 0.087 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ho1 O1 2.228(6) . ?
Ho1 O22 2.228(6) . ?
Ho1 O4 2.253(7) . ?
Ho1 O19 2.274(7) . ?
Ho1 O29 2.322(8) . ?
Ho1 O28 2.530(9) . ?
Ho1 O25 2.570(9) . ?
Ho2 O7 2.193(7) . ?
Ho2 O30' 2.207(12) . ?
Ho2 O5 2.215(6) . ?
Ho2 O30 2.223(13) . ?
Ho2 O2 2.246(6) . ?
Ho2 O10 2.255(6) . ?
Ho2 O25 2.495(10) . ?
Ho3 O13 2.228(6) . ?
Ho3 O11 2.237(6) . ?
Ho3 O8 2.258(6) . ?
Ho3 O16 2.286(6) . ?
Ho3 O31 2.350(7) . ?
Ho3 O27 2.495(6) . ?
Ho3 O26 2.503(6) . ?
Ho4 O32' 2.136(13) . ?
Ho4 O32 2.145(16) . ?
Ho4 O17 2.192(7) . ?
Ho4 O14 2.223(6) . ?
Ho4 O23 2.226(7) . ?
Ho4 O20 2.227(6) . ?
Ho4 O28 2.530(10) . ?
Ho4 C134 2.86(2) . ?
Ho5 O21 2.170(6) . ?
Ho5 O15 2.230(7) . ?
Ho5 O9 2.235(6) . ?
Ho5 O3 2.242(6) . ?
Ho5 O33 2.325(7) . ?
Ho5 O26 2.355(6) . ?
Ho6 O24 2.212(6) . ?
Ho6 O6 2.226(7) . ?
Ho6 O12 2.231(6) . ?
Ho6 O18 2.275(6) . ?
Ho6 O34 2.278(6) . ?
Ho6 O27 2.328(6) . ?
P1 O1 1.513(6) . ?
P1 O3 1.523(7) . ?
P1 O2 1.526(7) . ?
P1 C1 1.874(9) . ?
P2 O5 1.512(7) . ?
P2 O4 1.520(7) . ?
P2 O6 1.533(7) . ?
P2 C15 1.834(9) . ?
P3 O8 1.523(7) . ?
P3 O7 1.530(7) . ?
P3 O9 1.533(7) . ?
P3 C29 1.824(10) . ?
P4 O12 1.513(7) . ?
P4 O11 1.516(7) . ?
P4 O10 1.534(7) . ?
P4 C43 1.841(9) . ?
P5 O15 1.518(7) . ?
P5 O14 1.522(6) . ?
P5 O13 1.531(6) . ?
P5 C57 1.832(10) . ?
P6 O16 1.503(6) . ?
P6 O17 1.530(7) . ?
P6 O18 1.531(7) . ?
P6 C71 1.865(11) . ?
P7 O21 1.506(7) . ?
P7 O19 1.522(7) . ?
P7 O20 1.525(7) . ?
P7 C85 1.846(9) . ?
P8 O23 1.524(7) . ?
P8 O22 1.525(7) . ?
P8 O24 1.540(7) . ?
P8 C99 1.837(9) . ?
P9 O26 1.447(7) . ?
P9 O27 1.467(7) . ?
P9 O28 1.477(9) . ?
P9 O25 1.516(9) . ?
O29 C113 1.190(18) . ?
O30 C116 1.07(2) . ?
C116 N2 1.40(2) . ?
C116 H11R 0.9600 . ?
N2 C117 1.435(17) . ?
N2 C118 1.441(17) . ?
C117 H11A 0.9800 . ?
C117 H11B 0.9800 . ?
C117 H11C 0.9800 . ?
C118 H11D 0.9800 . ?
C118 H11E 0.9800 . ?
C118 H11F 0.9800 . ?
O30' C131 1.07(2) . ?
C131 N2' 1.39(2) . ?
C131 H13Q 0.9602 . ?
N2' C133 1.436(18) . ?
N2' C132 1.439(18) . ?
C132 H13A 0.9800 . ?
C132 H13B 0.9800 . ?
C132 H13C 0.9800 . ?
C133 H13D 0.9800 . ?
C133 H13E 0.9800 . ?
C133 H13F 0.9800 . ?
O31 C119 1.226(12) . ?
O32 C122 1.15(2) . ?
C122 N4 1.42(2) . ?
C122 H12Y 0.9598 . ?
N4 C124 1.50(2) . ?
N4 C123 1.497(19) . ?
C123 H12A 0.9800 . ?
C123 H12B 0.9800 . ?
C123 H12C 0.9800 . ?
C124 H12D 0.9800 . ?
C124 H12E 0.9800 . ?
C124 H12F 0.9800 . ?
O32' C134 1.13(2) . ?
C134 N4' 1.42(2) . ?
C134 H13R 0.9598 . ?
N4' C136 1.50(2) . ?
N4' C135 1.50(2) . ?
C135 H13G 0.9800 . ?
C135 H13H 0.9800 . ?
C135 H13I 0.9800 . ?
C136 H13J 0.9800 . ?
C136 H13K 0.9800 . ?
C136 H13L 0.9800 . ?
O33 C125 1.270(12) . ?
O34 C128 1.254(12) . ?
N1 C113 1.345(19) . ?
N1 C115 1.478(18) . ?
N1 C114 1.50(2) . ?
N3 C119 1.342(14) . ?
N3 C120 1.456(15) . ?
N3 C121 1.456(14) . ?
N5 C125 1.325(13) . ?
N5 C127 1.445(15) . ?
N5 C126 1.473(14) . ?
N6 C128 1.315(13) . ?
N6 C130 1.455(14) . ?
N6 C129 1.468(14) . ?
C1 C14 1.418(13) . ?
C1 C2 1.417(13) . ?
C2 C3 1.409(16) . ?
C2 C7 1.465(13) . ?
C3 C4 1.362(16) . ?
C3 H3A 0.9500 . ?
C4 C5 1.444(17) . ?
C4 H4A 0.9500 . ?
C5 C6 1.323(17) . ?
C5 H5A 0.9500 . ?
C6 C7 1.408(15) . ?
C6 H6A 0.9500 . ?
C7 C8 1.398(15) . ?
C8 C9 1.368(15) . ?
C8 H8A 0.9500 . ?
C9 C10 1.429(14) . ?
C9 C14 1.466(12) . ?
C10 C11 1.331(15) . ?
C10 H10A 0.9500 . ?
C11 C12 1.438(14) . ?
C11 H11G 0.9500 . ?
C12 C13 1.371(14) . ?
C12 H12G 0.9500 . ?
C13 C14 1.410(13) . ?
C13 H13M 0.9500 . ?
C15 C28 1.427(13) . ?
C15 C16 1.432(14) . ?
C16 C17 1.433(15) . ?
C16 C21 1.457(15) . ?
C17 C18 1.372(16) . ?
C17 H17A 0.9500 . ?
C18 C19 1.40(2) . ?
C18 H18A 0.9500 . ?
C19 C20 1.36(2) . ?
C19 H19A 0.9500 . ?
C20 C21 1.423(17) . ?
C20 H20A 0.9500 . ?
C21 C22 1.397(18) . ?
C22 C23 1.370(18) . ?
C22 H22A 0.9500 . ?
C23 C24 1.421(17) . ?
C23 C28 1.459(14) . ?
C24 C25 1.33(2) . ?
C24 H24A 0.9500 . ?
C25 C26 1.424(19) . ?
C25 H25A 0.9500 . ?
C26 C27 1.355(15) . ?
C26 H26A 0.9500 . ?
C27 C28 1.440(16) . ?
C27 H27A 0.9500 . ?
C29 C30 1.433(14) . ?
C29 C42 1.434(14) . ?
C30 C35 1.435(13) . ?
C30 C31 1.449(15) . ?
C31 C32 1.378(15) . ?
C31 H31A 0.9500 . ?
C32 C33 1.405(16) . ?
C32 H32A 0.9500 . ?
C33 C34 1.365(19) . ?
C33 H33A 0.9500 . ?
C34 C35 1.445(16) . ?
C34 H34A 0.9500 . ?
C35 C36 1.401(17) . ?
C36 C37 1.395(16) . ?
C36 H36A 0.9500 . ?
C37 C42 1.426(13) . ?
C37 C38 1.450(16) . ?
C38 C39 1.348(18) . ?
C38 H38A 0.9500 . ?
C39 C40 1.412(16) . ?
C39 H39A 0.9500 . ?
C40 C41 1.361(15) . ?
C40 H40A 0.9500 . ?
C41 C42 1.419(14) . ?
C41 H41A 0.9500 . ?
C43 C44 1.408(13) . ?
C43 C56 1.424(13) . ?
C44 C45 1.440(14) . ?
C44 C49 1.456(14) . ?
C45 C46 1.357(14) . ?
C45 H45A 0.9500 . ?
C46 C47 1.406(18) . ?
C46 H46A 0.9500 . ?
C47 C48 1.365(18) . ?
C47 H47A 0.9500 . ?
C48 C49 1.408(16) . ?
C48 H48A 0.9500 . ?
C49 C50 1.407(16) . ?
C50 C51 1.356(17) . ?
C50 H50A 0.9500 . ?
C51 C52 1.451(17) . ?
C51 C56 1.463(14) . ?
C52 C53 1.30(2) . ?
C52 H52A 0.9500 . ?
C53 C54 1.42(2) . ?
C53 H53A 0.9500 . ?
C54 C55 1.366(16) . ?
C54 H54A 0.9500 . ?
C55 C56 1.416(15) . ?
C55 H55A 0.9500 . ?
C57 C58 1.430(14) . ?
C57 C70 1.436(14) . ?
C58 C63 1.419(15) . ?
C58 C59 1.428(16) . ?
C59 C60 1.380(16) . ?
C59 H59A 0.9500 . ?
C60 C61 1.43(2) . ?
C60 H60A 0.9500 . ?
C61 C62 1.31(2) . ?
C61 H61A 0.9500 . ?
C62 C63 1.468(18) . ?
C62 H62A 0.9500 . ?
C63 C64 1.358(19) . ?
C64 C65 1.395(18) . ?
C64 H64A 0.9500 . ?
C65 C66 1.421(19) . ?
C65 C70 1.428(14) . ?
C66 C67 1.36(2) . ?
C66 H66A 0.9500 . ?
C67 C68 1.42(2) . ?
C67 H67A 0.9500 . ?
C68 C69 1.353(16) . ?
C68 H68A 0.9500 . ?
C69 C70 1.436(15) . ?
C69 H69A 0.9500 . ?
C71 C72 1.410(15) . ?
C71 C84 1.428(14) . ?
C72 C73 1.427(15) . ?
C72 C77 1.457(15) . ?
C73 C74 1.357(15) . ?
C73 H73A 0.9500 . ?
C74 C75 1.409(17) . ?
C74 H74A 0.9500 . ?
C75 C76 1.338(18) . ?
C75 H75A 0.9500 . ?
C76 C77 1.421(17) . ?
C76 H76A 0.9500 . ?
C77 C78 1.360(16) . ?
C78 C79 1.413(17) . ?
C78 H78A 0.9500 . ?
C79 C80 1.422(17) . ?
C79 C84 1.450(15) . ?
C80 C81 1.319(19) . ?
C80 H80A 0.9500 . ?
C81 C82 1.419(19) . ?
C81 H81A 0.9500 . ?
C82 C83 1.370(15) . ?
C82 H82A 0.9500 . ?
C83 C84 1.433(16) . ?
C83 H83A 0.9500 . ?
C85 C94 1.427(13) . ?
C85 C86 1.445(14) . ?
C86 C91 1.434(14) . ?
C86 C87 1.475(14) . ?
C87 C88 1.370(14) . ?
C87 H87A 0.9500 . ?
C88 C89 1.406(15) . ?
C88 H88A 0.9500 . ?
C89 C90 1.361(17) . ?
C89 H89A 0.9500 . ?
C90 C91 1.439(16) . ?
C90 H90A 0.9500 . ?
C91 C92 1.404(15) . ?
C92 C93 1.390(16) . ?
C92 H92A 0.9500 . ?
C93 C94 1.451(13) . ?
C93 C98 1.459(15) . ?
C94 C95 1.433(14) . ?
C95 C96 1.389(14) . ?
C95 H95A 0.9500 . ?
C96 C97 1.447(18) . ?
C96 H96A 0.9500 . ?
C97 C98 1.343(19) . ?
C97 H97A 0.9500 . ?
C98 H98A 0.9500 . ?
C99 C100 1.409(15) . ?
C99 C112 1.416(15) . ?
C100 C101 1.422(15) . ?
C100 C105 1.438(13) . ?
C101 C102 1.349(15) . ?
C101 H10B 0.9500 . ?
C102 C103 1.402(17) . ?
C102 H10C 0.9500 . ?
C103 C104 1.31(2) . ?
C103 H10D 0.9500 . ?
C104 C105 1.42(2) . ?
C104 H10E 0.9500 . ?
C105 C106 1.36(2) . ?
C106 C107 1.39(2) . ?
C106 H10F 0.9500 . ?
C107 C112 1.404(16) . ?
C107 C108 1.43(2) . ?
C108 C109 1.33(3) . ?
C108 H10G 0.9500 . ?
C109 C110 1.38(2) . ?
C109 H10H 0.9500 . ?
C110 C111 1.378(18) . ?
C110 H11H 0.9500 . ?
C111 C112 1.42(2) . ?
C111 H11I 0.9500 . ?
C113 H11J 0.9500 . ?
C114 H11K 0.9800 . ?
C114 H11L 0.9800 . ?
C114 H11M 0.9800 . ?
C115 H11N 0.9800 . ?
C115 H11O 0.9800 . ?
C115 H11P 0.9800 . ?
C119 H11Q 0.9500 . ?
C120 H12H 0.9800 . ?
C120 H12I 0.9800 . ?
C120 H12J 0.9800 . ?
C121 H12K 0.9800 . ?
C121 H12L 0.9800 . ?
C121 H12M 0.9800 . ?
C125 H12N 0.9500 . ?
C126 H12O 0.9800 . ?
C126 H12P 0.9800 . ?
C126 H12Q 0.9800 . ?
C127 H12R 0.9800 . ?
C127 H12S 0.9800 . ?
C127 H12T 0.9800 . ?
C128 H12U 0.9500 . ?
C129 H12V 0.9800 . ?
C129 H12W 0.9800 . ?
C129 H12X 0.9800 . ?
C130 H13N 0.9800 . ?
C130 H13O 0.9800 . ?
C130 H13P 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ho1 O22 176.0(3) . . ?
O1 Ho1 O4 91.0(3) . . ?
O22 Ho1 O4 86.5(3) . . ?
O1 Ho1 O19 89.0(3) . . ?
O22 Ho1 O19 92.6(3) . . ?
O4 Ho1 O19 167.1(2) . . ?
O1 Ho1 O29 94.3(3) . . ?
O22 Ho1 O29 82.4(3) . . ?
O4 Ho1 O29 85.8(3) . . ?
O19 Ho1 O29 81.3(3) . . ?
O1 Ho1 O28 111.2(3) . . ?
O22 Ho1 O28 72.7(3) . . ?
O4 Ho1 O28 112.4(3) . . ?
O19 Ho1 O28 79.5(3) . . ?
O29 Ho1 O28 147.5(3) . . ?
O1 Ho1 O25 74.5(3) . . ?
O22 Ho1 O25 107.8(3) . . ?
O4 Ho1 O25 75.8(3) . . ?
O19 Ho1 O25 116.5(3) . . ?
O29 Ho1 O25 158.2(3) . . ?
O28 Ho1 O25 53.4(3) . . ?
O7 Ho2 O30' 92.3(7) . . ?
O7 Ho2 O5 159.9(3) . . ?
O30' Ho2 O5 107.7(7) . . ?
O7 Ho2 O30 82.5(9) . . ?
O5 Ho2 O30 117.3(9) . . ?
O7 Ho2 O2 91.0(2) . . ?
O30' Ho2 O2 89.4(7) . . ?
O5 Ho2 O2 91.3(2) . . ?
O30 Ho2 O2 93.2(9) . . ?
O7 Ho2 O10 88.0(2) . . ?
O30' Ho2 O10 97.4(7) . . ?
O5 Ho2 O10 87.4(2) . . ?
O30 Ho2 O10 93.3(9) . . ?
O2 Ho2 O10 173.2(2) . . ?
O7 Ho2 O25 86.7(2) . . ?
O30' Ho2 O25 165.8(7) . . ?
O5 Ho2 O25 74.5(3) . . ?
O30 Ho2 O25 164.9(9) . . ?
O2 Ho2 O25 76.5(3) . . ?
O10 Ho2 O25 96.8(3) . . ?
O13 Ho3 O11 170.2(2) . . ?
O13 Ho3 O8 91.4(2) . . ?
O11 Ho3 O8 85.8(2) . . ?
O13 Ho3 O16 89.7(2) . . ?
O11 Ho3 O16 90.4(3) . . ?
O8 Ho3 O16 163.3(2) . . ?
O13 Ho3 O31 89.7(2) . . ?
O11 Ho3 O31 80.8(2) . . ?
O8 Ho3 O31 85.2(2) . . ?
O16 Ho3 O31 78.1(2) . . ?
O13 Ho3 O27 114.6(2) . . ?
O11 Ho3 O27 74.9(2) . . ?
O8 Ho3 O27 116.4(2) . . ?
O16 Ho3 O27 77.9(2) . . ?
O31 Ho3 O27 145.5(2) . . ?
O13 Ho3 O26 76.8(2) . . ?
O11 Ho3 O26 111.6(2) . . ?
O8 Ho3 O26 77.8(2) . . ?
O16 Ho3 O26 118.6(2) . . ?
O31 Ho3 O26 157.9(2) . . ?
O27 Ho3 O26 56.48(19) . . ?
O32' Ho4 O17 93.6(4) . . ?
O32 Ho4 O17 98(2) . . ?
O32' Ho4 O14 98.2(4) . . ?
O32 Ho4 O14 102(3) . . ?
O17 Ho4 O14 88.2(2) . . ?
O32' Ho4 O23 88.7(4) . . ?
O32 Ho4 O23 86(3) . . ?
O17 Ho4 O23 87.8(2) . . ?
O14 Ho4 O23 172.2(2) . . ?
O32' Ho4 O20 105.2(4) . . ?
O32 Ho4 O20 101(2) . . ?
O17 Ho4 O20 161.1(3) . . ?
O14 Ho4 O20 87.8(2) . . ?
O23 Ho4 O20 93.8(2) . . ?
O32' Ho4 O28 163.8(4) . . ?
O32 Ho4 O28 160(3) . . ?
O17 Ho4 O28 87.9(3) . . ?
O14 Ho4 O28 97.9(2) . . ?
O23 Ho4 O28 75.3(2) . . ?
O20 Ho4 O28 74.4(3) . . ?
O32' Ho4 C134 20.4(5) . . ?
O17 Ho4 C134 75.1(5) . . ?
O14 Ho4 C134 89.1(5) . . ?
O23 Ho4 C134 96.3(5) . . ?
O20 Ho4 C134 123.3(5) . . ?
O28 Ho4 C134 161.4(5) . . ?
O21 Ho5 O15 92.8(3) . . ?
O21 Ho5 O9 173.4(3) . . ?
O15 Ho5 O9 91.7(3) . . ?
O21 Ho5 O3 86.5(3) . . ?
O15 Ho5 O3 177.4(2) . . ?
O9 Ho5 O3 88.8(2) . . ?
O21 Ho5 O33 85.6(3) . . ?
O15 Ho5 O33 87.6(3) . . ?
O9 Ho5 O33 99.4(2) . . ?
O3 Ho5 O33 94.9(2) . . ?
O21 Ho5 O26 94.9(2) . . ?
O15 Ho5 O26 77.7(2) . . ?
O9 Ho5 O26 81.3(2) . . ?
O3 Ho5 O26 99.8(2) . . ?
O33 Ho5 O26 165.3(2) . . ?
O24 Ho6 O6 87.7(3) . . ?
O24 Ho6 O12 178.4(3) . . ?
O6 Ho6 O12 91.2(3) . . ?
O24 Ho6 O18 86.9(2) . . ?
O6 Ho6 O18 174.2(3) . . ?
O12 Ho6 O18 94.1(3) . . ?
O24 Ho6 O34 95.4(2) . . ?
O6 Ho6 O34 90.9(3) . . ?
O12 Ho6 O34 86.0(2) . . ?
O18 Ho6 O34 91.9(2) . . ?
O24 Ho6 O27 99.9(2) . . ?
O6 Ho6 O27 96.1(2) . . ?
O12 Ho6 O27 78.9(2) . . ?
O18 Ho6 O27 82.6(2) . . ?
O34 Ho6 O27 163.4(2) . . ?
O1 P1 O3 113.6(4) . . ?
O1 P1 O2 111.1(4) . . ?
O3 P1 O2 110.9(4) . . ?
O1 P1 C1 104.2(4) . . ?
O3 P1 C1 106.0(4) . . ?
O2 P1 C1 110.7(4) . . ?
O5 P2 O4 110.6(4) . . ?
O5 P2 O6 112.0(4) . . ?
O4 P2 O6 113.2(4) . . ?
O5 P2 C15 106.6(4) . . ?
O4 P2 C15 109.8(4) . . ?
O6 P2 C15 104.2(4) . . ?
O8 P3 O7 110.8(4) . . ?
O8 P3 O9 113.7(4) . . ?
O7 P3 O9 111.4(4) . . ?
O8 P3 C29 111.0(4) . . ?
O7 P3 C29 105.6(4) . . ?
O9 P3 C29 103.9(4) . . ?
O12 P4 O11 111.4(4) . . ?
O12 P4 O10 112.4(4) . . ?
O11 P4 O10 112.7(4) . . ?
O12 P4 C43 107.1(4) . . ?
O11 P4 C43 104.0(4) . . ?
O10 P4 C43 108.7(4) . . ?
O15 P5 O14 110.5(4) . . ?
O15 P5 O13 114.6(4) . . ?
O14 P5 O13 111.5(4) . . ?
O15 P5 C57 107.5(4) . . ?
O14 P5 C57 106.3(4) . . ?
O13 P5 C57 105.9(4) . . ?
O16 P6 O17 110.5(4) . . ?
O16 P6 O18 111.1(4) . . ?
O17 P6 O18 112.8(4) . . ?
O16 P6 C71 108.9(4) . . ?
O17 P6 C71 105.8(4) . . ?
O18 P6 C71 107.4(4) . . ?
O21 P7 O19 111.4(4) . . ?
O21 P7 O20 111.7(4) . . ?
O19 P7 O20 111.4(4) . . ?
O21 P7 C85 103.7(4) . . ?
O19 P7 C85 111.1(4) . . ?
O20 P7 C85 107.2(4) . . ?
O23 P8 O22 111.0(4) . . ?
O23 P8 O24 111.3(4) . . ?
O22 P8 O24 114.2(4) . . ?
O23 P8 C99 110.7(4) . . ?
O22 P8 C99 102.6(4) . . ?
O24 P8 C99 106.5(4) . . ?
O26 P9 O27 108.5(4) . . ?
O26 P9 O28 111.4(5) . . ?
O27 P9 O28 113.1(5) . . ?
O26 P9 O25 111.9(5) . . ?
O27 P9 O25 111.9(5) . . ?
O28 P9 O25 99.9(6) . . ?
P1 O1 Ho1 140.5(4) . . ?
P1 O2 Ho2 136.1(4) . . ?
P1 O3 Ho5 149.9(4) . . ?
P2 O4 Ho1 134.4(4) . . ?
P2 O5 Ho2 140.1(4) . . ?
P2 O6 Ho6 156.7(4) . . ?
P3 O7 Ho2 172.0(4) . . ?
P3 O8 Ho3 130.5(4) . . ?
P3 O9 Ho5 127.6(4) . . ?
P4 O10 Ho2 150.0(4) . . ?
P4 O11 Ho3 140.2(4) . . ?
P4 O12 Ho6 134.4(4) . . ?
P5 O13 Ho3 136.7(4) . . ?
P5 O14 Ho4 150.3(4) . . ?
P5 O15 Ho5 136.3(4) . . ?
P6 O16 Ho3 129.1(4) . . ?
P6 O17 Ho4 173.6(5) . . ?
P6 O18 Ho6 126.4(4) . . ?
P7 O19 Ho1 128.3(4) . . ?
P7 O20 Ho4 140.6(5) . . ?
P7 O21 Ho5 161.8(5) . . ?
P8 O22 Ho1 143.3(4) . . ?
P8 O23 Ho4 138.3(4) . . ?
P8 O24 Ho6 146.6(4) . . ?
P9 O25 Ho2 123.8(5) . . ?
P9 O25 Ho1 101.8(5) . . ?
Ho2 O25 Ho1 134.4(4) . . ?
P9 O26 Ho5 126.0(4) . . ?
P9 O26 Ho3 97.6(3) . . ?
Ho5 O26 Ho3 136.3(3) . . ?
P9 O27 Ho6 127.3(4) . . ?
P9 O27 Ho3 97.4(3) . . ?
Ho6 O27 Ho3 135.3(3) . . ?
P9 O28 Ho4 121.0(5) . . ?
P9 O28 Ho1 104.9(5) . . ?
Ho4 O28 Ho1 134.1(3) . . ?
C113 O29 Ho1 127.0(10) . . ?
C116 O30 Ho2 156(3) . . ?
O30 C116 N2 135(3) . . ?
O30 C116 H11R 112.3 . . ?
N2 C116 H11R 113.0 . . ?
C116 N2 C117 121.8(17) . . ?
C116 N2 C118 119.6(19) . . ?
C117 N2 C118 118.6(18) . . ?
N2 C117 H11A 109.5 . . ?
N2 C117 H11B 109.5 . . ?
H11A C117 H11B 109.5 . . ?
N2 C117 H11C 109.5 . . ?
H11A C117 H11C 109.5 . . ?
H11B C117 H11C 109.5 . . ?
N2 C118 H11D 109.5 . . ?
N2 C118 H11E 109.5 . . ?
H11D C118 H11E 109.5 . . ?
N2 C118 H11F 109.5 . . ?
H11D C118 H11F 109.5 . . ?
H11E C118 H11F 109.5 . . ?
C131 O30' Ho2 156(3) . . ?
O30' C131 N2' 126(4) . . ?
O30' C131 H13Q 111.5 . . ?
N2' C131 H13Q 120.0 . . ?
C131 N2' C133 121(3) . . ?
C131 N2' C132 120(3) . . ?
C133 N2' C132 119(2) . . ?
N2' C132 H13A 109.5 . . ?
N2' C132 H13B 109.5 . . ?
H13A C132 H13B 109.5 . . ?
N2' C132 H13C 109.5 . . ?
H13A C132 H13C 109.5 . . ?
H13B C132 H13C 109.5 . . ?
N2' C133 H13D 109.5 . . ?
N2' C133 H13E 109.5 . . ?
H13D C133 H13E 109.5 . . ?
N2' C133 H13F 109.5 . . ?
H13D C133 H13F 109.5 . . ?
H13E C133 H13F 109.5 . . ?
C119 O31 Ho3 129.1(7) . . ?
C122 O32 Ho4 164(7) . . ?
O32 C122 N4 142(7) . . ?
O32 C122 H12Y 108.2 . . ?
N4 C122 H12Y 109.4 . . ?
C122 N4 C124 120(3) . . ?
C122 N4 C123 128(2) . . ?
C124 N4 C123 112(2) . . ?
N4 C123 H12A 109.5 . . ?
N4 C123 H12B 109.5 . . ?
H12A C123 H12B 109.5 . . ?
N4 C123 H12C 109.5 . . ?
H12A C123 H12C 109.5 . . ?
H12B C123 H12C 109.5 . . ?
N4 C124 H12D 109.5 . . ?
N4 C124 H12E 109.5 . . ?
H12D C124 H12E 109.5 . . ?
N4 C124 H12F 109.5 . . ?
H12D C124 H12F 109.5 . . ?
H12E C124 H12F 109.5 . . ?
C134 O32' Ho4 118.6(13) . . ?
O32' C134 N4' 117(2) . . ?
O32' C134 Ho4 41.0(10) . . ?
N4' C134 Ho4 154(2) . . ?
O32' C134 H13R 131.0 . . ?
N4' C134 H13R 111.9 . . ?
Ho4 C134 H13R 91.1 . . ?
C134 N4' C136 125(4) . . ?
C134 N4' C135 123(3) . . ?
C136 N4' C135 112(3) . . ?
N4' C135 H13G 109.5 . . ?
N4' C135 H13H 109.5 . . ?
H13G C135 H13H 109.5 . . ?
N4' C135 H13I 109.5 . . ?
H13G C135 H13I 109.5 . . ?
H13H C135 H13I 109.5 . . ?
N4' C136 H13J 109.5 . . ?
N4' C136 H13K 109.5 . . ?
H13J C136 H13K 109.5 . . ?
N4' C136 H13L 109.5 . . ?
H13J C136 H13L 109.5 . . ?
H13K C136 H13L 109.5 . . ?
C125 O33 Ho5 133.1(6) . . ?
C128 O34 Ho6 155.0(6) . . ?
C113 N1 C115 120.9(14) . . ?
C113 N1 C114 123.6(17) . . ?
C115 N1 C114 114.8(16) . . ?
C119 N3 C120 121.8(11) . . ?
C119 N3 C121 122.3(9) . . ?
C120 N3 C121 115.8(10) . . ?
C125 N5 C127 120.8(10) . . ?
C125 N5 C126 122.0(10) . . ?
C127 N5 C126 117.2(10) . . ?
C128 N6 C130 120.7(10) . . ?
C128 N6 C129 120.1(10) . . ?
C130 N6 C129 119.1(10) . . ?
C14 C1 C2 118.7(8) . . ?
C14 C1 P1 117.0(7) . . ?
C2 C1 P1 124.3(7) . . ?
C3 C2 C1 123.7(9) . . ?
C3 C2 C7 117.2(10) . . ?
C1 C2 C7 119.2(9) . . ?
C4 C3 C2 121.0(11) . . ?
C4 C3 H3A 119.5 . . ?
C2 C3 H3A 119.5 . . ?
C3 C4 C5 121.0(12) . . ?
C3 C4 H4A 119.5 . . ?
C5 C4 H4A 119.5 . . ?
C6 C5 C4 119.5(11) . . ?
C6 C5 H5A 120.3 . . ?
C4 C5 H5A 120.3 . . ?
C5 C6 C7 122.1(11) . . ?
C5 C6 H6A 119.0 . . ?
C7 C6 H6A 119.0 . . ?
C8 C7 C6 120.0(10) . . ?
C8 C7 C2 120.7(9) . . ?
C6 C7 C2 119.3(10) . . ?
C9 C8 C7 121.0(9) . . ?
C9 C8 H8A 119.5 . . ?
C7 C8 H8A 119.5 . . ?
C8 C9 C10 119.4(9) . . ?
C8 C9 C14 119.5(9) . . ?
C10 C9 C14 121.1(9) . . ?
C11 C10 C9 120.6(10) . . ?
C11 C10 H10A 119.7 . . ?
C9 C10 H10A 119.7 . . ?
C10 C11 C12 119.1(10) . . ?
C10 C11 H11G 120.4 . . ?
C12 C11 H11G 120.4 . . ?
C13 C12 C11 122.1(10) . . ?
C13 C12 H12G 118.9 . . ?
C11 C12 H12G 118.9 . . ?
C12 C13 C14 121.2(9) . . ?
C12 C13 H13M 119.4 . . ?
C14 C13 H13M 119.4 . . ?
C13 C14 C1 123.4(8) . . ?
C13 C14 C9 115.7(8) . . ?
C1 C14 C9 120.9(9) . . ?
C28 C15 C16 117.7(9) . . ?
C28 C15 P2 124.7(7) . . ?
C16 C15 P2 117.5(7) . . ?
C17 C16 C15 123.9(9) . . ?
C17 C16 C21 115.4(10) . . ?
C15 C16 C21 120.7(10) . . ?
C18 C17 C16 121.0(12) . . ?
C18 C17 H17A 119.5 . . ?
C16 C17 H17A 119.5 . . ?
C17 C18 C19 122.9(14) . . ?
C17 C18 H18A 118.5 . . ?
C19 C18 H18A 118.5 . . ?
C20 C19 C18 118.7(13) . . ?
C20 C19 H19A 120.6 . . ?
C18 C19 H19A 120.6 . . ?
C19 C20 C21 121.0(13) . . ?
C19 C20 H20A 119.5 . . ?
C21 C20 H20A 119.5 . . ?
C22 C21 C20 121.1(12) . . ?
C22 C21 C16 118.0(11) . . ?
C20 C21 C16 120.9(13) . . ?
C23 C22 C21 124.1(10) . . ?
C23 C22 H22A 118.0 . . ?
C21 C22 H22A 118.0 . . ?
C22 C23 C24 123.0(11) . . ?
C22 C23 C28 118.0(11) . . ?
C24 C23 C28 119.0(12) . . ?
C25 C24 C23 123.7(12) . . ?
C25 C24 H24A 118.1 . . ?
C23 C24 H24A 118.1 . . ?
C24 C25 C26 117.9(11) . . ?
C24 C25 H25A 121.0 . . ?
C26 C25 H25A 121.0 . . ?
C27 C26 C25 121.6(14) . . ?
C27 C26 H26A 119.2 . . ?
C25 C26 H26A 119.2 . . ?
C26 C27 C28 122.5(11) . . ?
C26 C27 H27A 118.7 . . ?
C28 C27 H27A 118.7 . . ?
C15 C28 C27 123.8(9) . . ?
C15 C28 C23 121.3(10) . . ?
C27 C28 C23 114.9(10) . . ?
C30 C29 C42 121.1(9) . . ?
C30 C29 P3 122.4(8) . . ?
C42 C29 P3 116.5(7) . . ?
C29 C30 C35 118.8(10) . . ?
C29 C30 C31 125.6(9) . . ?
C35 C30 C31 115.7(9) . . ?
C32 C31 C30 123.6(10) . . ?
C32 C31 H31A 118.2 . . ?
C30 C31 H31A 118.2 . . ?
C31 C32 C33 119.9(12) . . ?
C31 C32 H32A 120.0 . . ?
C33 C32 H32A 120.0 . . ?
C34 C33 C32 119.1(11) . . ?
C34 C33 H33A 120.5 . . ?
C32 C33 H33A 120.5 . . ?
C33 C34 C35 123.0(11) . . ?
C33 C34 H34A 118.5 . . ?
C35 C34 H34A 118.5 . . ?
C36 C35 C30 118.9(10) . . ?
C36 C35 C34 122.5(10) . . ?
C30 C35 C34 118.6(11) . . ?
C37 C36 C35 122.5(9) . . ?
C37 C36 H36A 118.8 . . ?
C35 C36 H36A 118.8 . . ?
C36 C37 C42 120.4(10) . . ?
C36 C37 C38 121.5(10) . . ?
C42 C37 C38 118.0(10) . . ?
C39 C38 C37 122.6(10) . . ?
C39 C38 H38A 118.7 . . ?
C37 C38 H38A 118.7 . . ?
C38 C39 C40 118.8(12) . . ?
C38 C39 H39A 120.6 . . ?
C40 C39 H39A 120.6 . . ?
C41 C40 C39 120.5(11) . . ?
C41 C40 H40A 119.8 . . ?
C39 C40 H40A 119.8 . . ?
C40 C41 C42 122.9(10) . . ?
C40 C41 H41A 118.5 . . ?
C42 C41 H41A 118.5 . . ?
C41 C42 C37 117.1(10) . . ?
C41 C42 C29 125.0(9) . . ?
C37 C42 C29 117.9(9) . . ?
C44 C43 C56 119.9(8) . . ?
C44 C43 P4 116.4(7) . . ?
C56 C43 P4 123.6(7) . . ?
C43 C44 C45 124.7(9) . . ?
C43 C44 C49 118.5(9) . . ?
C45 C44 C49 116.7(9) . . ?
C46 C45 C44 121.7(11) . . ?
C46 C45 H45A 119.2 . . ?
C44 C45 H45A 119.2 . . ?
C45 C46 C47 120.1(13) . . ?
C45 C46 H46A 120.0 . . ?
C47 C46 H46A 120.0 . . ?
C48 C47 C46 121.2(11) . . ?
C48 C47 H47A 119.4 . . ?
C46 C47 H47A 119.4 . . ?
C47 C48 C49 120.7(11) . . ?
C47 C48 H48A 119.7 . . ?
C49 C48 H48A 119.7 . . ?
C50 C49 C48 120.2(11) . . ?
C50 C49 C44 120.4(10) . . ?
C48 C49 C44 119.3(11) . . ?
C51 C50 C49 121.3(10) . . ?
C51 C50 H50A 119.4 . . ?
C49 C50 H50A 119.4 . . ?
C50 C51 C52 121.1(11) . . ?
C50 C51 C56 120.0(10) . . ?
C52 C51 C56 118.9(11) . . ?
C53 C52 C51 122.3(12) . . ?
C53 C52 H52A 118.8 . . ?
C51 C52 H52A 118.8 . . ?
C52 C53 C54 118.9(13) . . ?
C52 C53 H53A 120.5 . . ?
C54 C53 H53A 120.5 . . ?
C55 C54 C53 122.5(14) . . ?
C55 C54 H54A 118.8 . . ?
C53 C54 H54A 118.8 . . ?
C54 C55 C56 121.1(12) . . ?
C54 C55 H55A 119.5 . . ?
C56 C55 H55A 119.5 . . ?
C55 C56 C43 124.6(10) . . ?
C55 C56 C51 116.0(10) . . ?
C43 C56 C51 119.4(10) . . ?
C58 C57 C70 118.9(9) . . ?
C58 C57 P5 124.6(8) . . ?
C70 C57 P5 116.2(7) . . ?
C63 C58 C59 115.3(10) . . ?
C63 C58 C57 120.8(11) . . ?
C59 C58 C57 123.9(10) . . ?
C60 C59 C58 123.2(13) . . ?
C60 C59 H59A 118.4 . . ?
C58 C59 H59A 118.4 . . ?
C59 C60 C61 120.6(16) . . ?
C59 C60 H60A 119.7 . . ?
C61 C60 H60A 119.7 . . ?
C62 C61 C60 117.7(14) . . ?
C62 C61 H61A 121.2 . . ?
C60 C61 H61A 121.2 . . ?
C61 C62 C63 124.1(14) . . ?
C61 C62 H62A 117.9 . . ?
C63 C62 H62A 117.9 . . ?
C64 C63 C58 118.6(11) . . ?
C64 C63 C62 122.7(12) . . ?
C58 C63 C62 118.8(13) . . ?
C63 C64 C65 123.2(11) . . ?
C63 C64 H64A 118.4 . . ?
C65 C64 H64A 118.4 . . ?
C64 C65 C66 122.3(13) . . ?
C64 C65 C70 120.1(12) . . ?
C66 C65 C70 117.6(13) . . ?
C67 C66 C65 122.7(13) . . ?
C67 C66 H66A 118.7 . . ?
C65 C66 H66A 118.7 . . ?
C66 C67 C68 119.3(13) . . ?
C66 C67 H67A 120.3 . . ?
C68 C67 H67A 120.4 . . ?
C69 C68 C67 120.3(14) . . ?
C69 C68 H68A 119.8 . . ?
C67 C68 H68A 119.8 . . ?
C68 C69 C70 121.6(12) . . ?
C68 C69 H69A 119.2 . . ?
C70 C69 H69A 119.2 . . ?
C65 C70 C69 118.3(10) . . ?
C65 C70 C57 118.0(10) . . ?
C69 C70 C57 123.6(9) . . ?
C72 C71 C84 120.6(10) . . ?
C72 C71 P6 125.0(8) . . ?
C84 C71 P6 114.2(8) . . ?
C71 C72 C73 124.1(10) . . ?
C71 C72 C77 120.2(10) . . ?
C73 C72 C77 115.6(10) . . ?
C74 C73 C72 121.7(11) . . ?
C74 C73 H73A 119.2 . . ?
C72 C73 H73A 119.2 . . ?
C73 C74 C75 122.4(12) . . ?
C73 C74 H74A 118.8 . . ?
C75 C74 H74A 118.8 . . ?
C76 C75 C74 118.2(12) . . ?
C76 C75 H75A 120.9 . . ?
C74 C75 H75A 120.9 . . ?
C75 C76 C77 122.7(11) . . ?
C75 C76 H76A 118.7 . . ?
C77 C76 H76A 118.7 . . ?
C78 C77 C76 121.4(11) . . ?
C78 C77 C72 119.1(11) . . ?
C76 C77 C72 119.4(11) . . ?
C77 C78 C79 122.0(10) . . ?
C77 C78 H78A 119.0 . . ?
C79 C78 H78A 119.0 . . ?
C78 C79 C80 121.5(11) . . ?
C78 C79 C84 120.5(10) . . ?
C80 C79 C84 117.9(12) . . ?
C81 C80 C79 122.1(12) . . ?
C81 C80 H80A 118.9 . . ?
C79 C80 H80A 118.9 . . ?
C80 C81 C82 121.5(12) . . ?
C80 C81 H81A 119.2 . . ?
C82 C81 H81A 119.2 . . ?
C83 C82 C81 119.5(13) . . ?
C83 C82 H82A 120.2 . . ?
C81 C82 H82A 120.2 . . ?
C82 C83 C84 121.0(12) . . ?
C82 C83 H83A 119.5 . . ?
C84 C83 H83A 119.5 . . ?
C71 C84 C83 124.5(10) . . ?
C71 C84 C79 117.6(11) . . ?
C83 C84 C79 117.8(10) . . ?
C94 C85 C86 118.4(8) . . ?
C94 C85 P7 125.8(7) . . ?
C86 C85 P7 115.7(7) . . ?
C91 C86 C85 120.4(9) . . ?
C91 C86 C87 116.9(9) . . ?
C85 C86 C87 122.7(9) . . ?
C88 C87 C86 120.6(10) . . ?
C88 C87 H87A 119.7 . . ?
C86 C87 H87A 119.7 . . ?
C87 C88 C89 122.0(11) . . ?
C87 C88 H88A 119.0 . . ?
C89 C88 H88A 119.0 . . ?
C90 C89 C88 118.9(10) . . ?
C90 C89 H89A 120.5 . . ?
C88 C89 H89A 120.5 . . ?
C89 C90 C91 122.8(10) . . ?
C89 C90 H90A 118.6 . . ?
C91 C90 H90A 118.6 . . ?
C92 C91 C86 119.5(10) . . ?
C92 C91 C90 121.9(10) . . ?
C86 C91 C90 118.6(10) . . ?
C93 C92 C91 121.9(9) . . ?
C93 C92 H92A 119.0 . . ?
C91 C92 H92A 119.0 . . ?
C92 C93 C94 119.6(10) . . ?
C92 C93 C98 120.0(10) . . ?
C94 C93 C98 120.4(11) . . ?
C85 C94 C95 123.7(9) . . ?
C85 C94 C93 120.2(9) . . ?
C95 C94 C93 115.9(9) . . ?
C96 C95 C94 122.8(10) . . ?
C96 C95 H95A 118.6 . . ?
C94 C95 H95A 118.6 . . ?
C95 C96 C97 119.8(12) . . ?
C95 C96 H96A 120.1 . . ?
C97 C96 H96A 120.1 . . ?
C98 C97 C96 120.3(11) . . ?
C98 C97 H97A 119.8 . . ?
C96 C97 H97A 119.8 . . ?
C97 C98 C93 120.8(11) . . ?
C97 C98 H98A 119.6 . . ?
C93 C98 H98A 119.6 . . ?
C100 C99 C112 119.0(9) . . ?
C100 C99 P8 118.2(7) . . ?
C112 C99 P8 122.3(9) . . ?
C99 C100 C101 122.5(9) . . ?
C99 C100 C105 119.9(11) . . ?
C101 C100 C105 117.6(11) . . ?
C102 C101 C100 118.9(10) . . ?
C102 C101 H10B 120.5 . . ?
C100 C101 H10B 120.5 . . ?
C101 C102 C103 122.8(14) . . ?
C101 C102 H10C 118.6 . . ?
C103 C102 H10C 118.6 . . ?
C104 C103 C102 120.3(14) . . ?
C104 C103 H10D 119.9 . . ?
C102 C103 H10D 119.9 . . ?
C103 C104 C105 120.6(12) . . ?
C103 C104 H10E 119.7 . . ?
C105 C104 H10E 119.7 . . ?
C106 C105 C104 121.2(12) . . ?
C106 C105 C100 119.3(13) . . ?
C104 C105 C100 119.5(13) . . ?
C105 C106 C107 121.7(11) . . ?
C105 C106 H10F 119.1 . . ?
C107 C106 H10F 119.1 . . ?
C106 C107 C112 120.0(13) . . ?
C106 C107 C108 119.7(13) . . ?
C112 C107 C108 120.3(16) . . ?
C109 C108 C107 121.0(15) . . ?
C109 C108 H10G 119.5 . . ?
C107 C108 H10G 119.5 . . ?
C108 C109 C110 120.7(16) . . ?
C108 C109 H10H 119.7 . . ?
C110 C109 H10H 119.7 . . ?
C109 C110 C111 119.6(18) . . ?
C109 C110 H11H 120.2 . . ?
C111 C110 H11H 120.2 . . ?
C110 C111 C112 122.8(15) . . ?
C110 C111 H11I 118.6 . . ?
C112 C111 H11I 118.6 . . ?
C107 C112 C99 119.9(13) . . ?
C107 C112 C111 115.5(12) . . ?
C99 C112 C111 124.6(10) . . ?
O29 C113 N1 125.0(16) . . ?
O29 C113 H11J 117.5 . . ?
N1 C113 H11J 117.5 . . ?
N1 C114 H11K 109.5 . . ?
N1 C114 H11L 109.5 . . ?
H11K C114 H11L 109.5 . . ?
N1 C114 H11M 109.5 . . ?
H11K C114 H11M 109.5 . . ?
H11L C114 H11M 109.5 . . ?
N1 C115 H11N 109.5 . . ?
N1 C115 H11O 109.5 . . ?
H11N C115 H11O 109.5 . . ?
N1 C115 H11P 109.5 . . ?
H11N C115 H11P 109.5 . . ?
H11O C115 H11P 109.5 . . ?
O31 C119 N3 124.4(11) . . ?
O31 C119 H11Q 117.8 . . ?
N3 C119 H11Q 117.8 . . ?
N3 C120 H12H 109.5 . . ?
N3 C120 H12I 109.5 . . ?
H12H C120 H12I 109.5 . . ?
N3 C120 H12J 109.5 . . ?
H12H C120 H12J 109.5 . . ?
H12I C120 H12J 109.5 . . ?
N3 C121 H12K 109.5 . . ?
N3 C121 H12L 109.5 . . ?
H12K C121 H12L 109.5 . . ?
N3 C121 H12M 109.5 . . ?
H12K C121 H12M 109.5 . . ?
H12L C121 H12M 109.5 . . ?
O33 C125 N5 124.8(10) . . ?
O33 C125 H12N 117.6 . . ?
N5 C125 H12N 117.6 . . ?
N5 C126 H12O 109.5 . . ?
N5 C126 H12P 109.5 . . ?
H12O C126 H12P 109.5 . . ?
N5 C126 H12Q 109.5 . . ?
H12O C126 H12Q 109.5 . . ?
H12P C126 H12Q 109.5 . . ?
N5 C127 H12R 109.5 . . ?
N5 C127 H12S 109.5 . . ?
H12R C127 H12S 109.5 . . ?
N5 C127 H12T 109.5 . . ?
H12R C127 H12T 109.5 . . ?
H12S C127 H12T 109.5 . . ?
O34 C128 N6 123.9(10) . . ?
O34 C128 H12U 118.1 . . ?
N6 C128 H12U 118.1 . . ?
N6 C129 H12V 109.5 . . ?
N6 C129 H12W 109.5 . . ?
H12V C129 H12W 109.5 . . ?
N6 C129 H12X 109.5 . . ?
H12V C129 H12X 109.5 . . ?
H12W C129 H12X 109.5 . . ?
N6 C130 H13N 109.5 . . ?
N6 C130 H13O 109.5 . . ?
H13N C130 H13O 109.5 . . ?
N6 C130 H13P 109.5 . . ?
H13N C130 H13P 109.5 . . ?
H13O C130 H13P 109.5 . . ?

_refine_diff_density_max         3.898
_refine_diff_density_min         -6.148
_refine_diff_density_rms         0.173



####################################################################### 
# 
# 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_Yb6
_database_code_depnum_ccdc_archive 'CCDC 2263520'
loop_
_audit_author_name
_audit_author_address
'Songsong BAO'
;Nanjing University
China
;
_audit_update_record             
;
2023-05-17 deposited with the CCDC.	2023-07-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C130 H114 Yb6 N6 O34 P9 [+ solvent]'
_chemical_formula_sum            'C130 H114 N6 O34 P9 Yb6'
_chemical_formula_weight         3621.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 '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 0.0060 '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'

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

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

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

_cell_length_a                   15.0654(13)
_cell_length_b                   15.4217(11)
_cell_length_c                   29.528(2)
_cell_angle_alpha                87.256(2)
_cell_angle_beta                 76.447(3)
_cell_angle_gamma                89.445(3)
_cell_volume                     6661.7(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9985
_cell_measurement_theta_min      2.538
_cell_measurement_theta_max      27.493

_exptl_crystal_description       block
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_F_000             3526
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    4.356
_shelx_estimated_absorpt_T_min   0.670
_shelx_estimated_absorpt_T_max   0.670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6539
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 with TXS'
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean 4K
_diffrn_reflns_number            50477
_diffrn_reflns_av_unetI/netI     0.0679
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.895
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             23368
_reflns_number_gt                18693
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX 3'
_computing_cell_refinement       'APEX 3'
_computing_data_reduction        "'APEX 3"
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0316P)²+117.5535P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         23368
_refine_ls_number_parameters     1658
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0564
_refine_ls_wR_factor_ref         0.1427
_refine_ls_wR_factor_gt          0.1309
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

# SQUEEZE RESULTS (Version =  30118)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.500 370 82 ' '
2 0.024 0.106 0.112 14 0 ' '
3 0.125 0.903 0.611 7 0 ' '
4 0.500 1.000 1.000 398 75 ' '
5 0.424 0.601 0.904 16 2 ' '
6 0.576 0.399 0.096 16 2 ' '
7 0.875 0.097 0.389 7 0 ' '
8 0.976 0.894 0.888 14 0 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

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 0.50403(3) 0.63601(3) 0.14462(2) 0.03175(11) Uani 1 1 d . . . . .
Yb2 Yb 0.46774(3) 0.39238(4) 0.24044(2) 0.03880(13) Uani 1 1 d D . . . .
Yb3 Yb 0.39186(3) 0.59680(3) 0.35910(2) 0.02517(10) Uani 1 1 d . . . . .
Yb4 Yb 0.43565(3) 0.83635(3) 0.25164(2) 0.03485(12) Uani 1 1 d D . . . .
Yb5 Yb 0.66362(3) 0.62261(3) 0.26270(2) 0.02660(11) Uani 1 1 d . . . . .
Yb6 Yb 0.22269(3) 0.60308(3) 0.25551(2) 0.02407(10) Uani 1 1 d . . . . .
P1 P 0.65946(17) 0.48277(16) 0.16951(8) 0.0264(5) Uani 1 1 d . . . . .
P2 P 0.34563(18) 0.47058(18) 0.16295(9) 0.0286(6) Uani 1 1 d . . . . .
P3 P 0.56905(18) 0.45491(16) 0.33452(9) 0.0268(5) Uani 1 1 d . . . . .
P4 P 0.26482(18) 0.43183(16) 0.32671(9) 0.0263(5) Uani 1 1 d . . . . .
P5 P 0.54845(18) 0.76490(16) 0.34077(9) 0.0265(5) Uani 1 1 d . . . . .
P6 P 0.23858(17) 0.74714(16) 0.33569(9) 0.0259(5) Uani 1 1 d . . . . .
P7 P 0.63541(18) 0.78904(17) 0.17652(9) 0.0279(5) Uani 1 1 d . . . . .
P8 P 0.31566(18) 0.77465(17) 0.17322(9) 0.0286(6) Uani 1 1 d . . . . .
P9 P 0.4458(2) 0.61461(19) 0.25342(10) 0.0366(6) Uani 1 1 d . . . . .
O1 O 0.6173(4) 0.5447(4) 0.1390(2) 0.0297(15) Uani 1 1 d . . . . .
O2 O 0.5974(4) 0.4059(4) 0.1896(2) 0.0283(15) Uani 1 1 d . . . . .
O3 O 0.6901(5) 0.5286(4) 0.2079(2) 0.0289(15) Uani 1 1 d . . . . .
O4 O 0.4146(5) 0.5312(5) 0.1321(2) 0.0375(17) Uani 1 1 d . . . . .
O5 O 0.3921(5) 0.3978(5) 0.1861(2) 0.0377(17) Uani 1 1 d . . . . .
O6 O 0.2755(5) 0.5195(5) 0.1981(3) 0.0393(18) Uani 1 1 d . . . . .
O7 O 0.5295(5) 0.4182(4) 0.2970(2) 0.0324(16) Uani 1 1 d . . . . .
O8 O 0.4967(5) 0.5002(4) 0.3697(2) 0.0304(15) Uani 1 1 d . . . . .
O9 O 0.6516(5) 0.5131(4) 0.3144(2) 0.0343(16) Uani 1 1 d . . . . .
O10 O 0.3360(5) 0.3851(5) 0.2911(2) 0.0332(16) Uani 1 1 d . . . . .
O11 O 0.3056(5) 0.4830(4) 0.3594(2) 0.0364(17) Uani 1 1 d . . . . .
O12 O 0.2023(5) 0.4880(4) 0.3045(3) 0.0353(17) Uani 1 1 d . . . . .
O13 O 0.4758(5) 0.7043(4) 0.3703(2) 0.0333(16) Uani 1 1 d . . . . .
O14 O 0.5111(5) 0.8221(4) 0.3062(2) 0.0313(16) Uani 1 1 d . . . . .
O15 O 0.6329(5) 0.7171(4) 0.3163(2) 0.0321(16) Uani 1 1 d . . . . .
O16 O 0.2725(5) 0.6874(4) 0.3699(2) 0.0347(17) Uani 1 1 d . . . . .
O17 O 0.3169(5) 0.7944(5) 0.3025(2) 0.0353(17) Uani 1 1 d . . . . .
O18 O 0.1788(4) 0.6972(4) 0.3105(2) 0.0307(15) Uani 1 1 d . . . . .
O19 O 0.6033(5) 0.7459(5) 0.1383(2) 0.0359(17) Uani 1 1 d . . . . .
O20 O 0.5648(5) 0.8529(5) 0.2013(2) 0.0358(17) Uani 1 1 d . . . . .
O21 O 0.6647(5) 0.7217(5) 0.2091(3) 0.0373(17) Uani 1 1 d . . . . .
O22 O 0.3905(5) 0.7243(5) 0.1422(2) 0.0366(17) Uani 1 1 d . . . . .
O23 O 0.3543(5) 0.8420(4) 0.1992(2) 0.0354(17) Uani 1 1 d . . . . .
O24 O 0.2467(5) 0.7165(4) 0.2061(2) 0.0314(16) Uani 1 1 d . . . . .
O25 O 0.4690(6) 0.5430(5) 0.2196(3) 0.0449(19) Uani 1 1 d . . . . .
O26 O 0.5072(4) 0.6140(4) 0.2857(2) 0.0279(15) Uani 1 1 d . . . . .
O27 O 0.3534(4) 0.6055(4) 0.2819(2) 0.0265(14) Uani 1 1 d . . . . .
O28 O 0.4590(5) 0.6955(5) 0.2224(3) 0.0392(18) Uani 1 1 d . . . . .
O29 O 0.5330(5) 0.6658(6) 0.0657(3) 0.051(2) Uani 1 1 d . . . . .
O30 O 0.4974(19) 0.2529(8) 0.2545(10) 0.046(8) Uiso 0.5 1 d D . P A 1
C116 C 0.514(5) 0.195(3) 0.2851(13) 0.11(3) Uiso 0.5 1 d D . P A 1
H11R H 0.489483 0.206788 0.316744 0.128 Uiso 0.5 1 d R U P A 1
N2 N 0.553(2) 0.1219(19) 0.2805(7) 0.045(9) Uiso 0.5 1 d D . P A 1
C117 C 0.5970(18) 0.0932(15) 0.2349(7) 0.039(6) Uiso 0.5 1 d D . P A 1
H11A H 0.623428 0.035481 0.238009 0.059 Uiso 0.5 1 calc R U P A 1
H11B H 0.551971 0.090331 0.215870 0.059 Uiso 0.5 1 calc R U P A 1
H11C H 0.645495 0.134164 0.219900 0.059 Uiso 0.5 1 calc R U P A 1
C118 C 0.565(2) 0.0594(17) 0.3167(9) 0.054(7) Uiso 0.5 1 d D . P A 1
H11D H 0.597819 0.008774 0.302430 0.081 Uiso 0.5 1 calc R U P A 1
H11E H 0.599708 0.085959 0.336541 0.081 Uiso 0.5 1 calc R U P A 1
H11F H 0.504821 0.041204 0.335562 0.081 Uiso 0.5 1 calc R U P A 1
O30' O 0.499(2) 0.2515(8) 0.2442(10) 0.063(11) Uiso 0.5 1 d D . P A 2
C131 C 0.505(3) 0.212(2) 0.2834(9) 0.051(11) Uiso 0.5 1 d D . P A 2
H13Q H 0.531064 0.187274 0.254495 0.062 Uiso 0.5 1 d R U P A 2
N2' N 0.544(3) 0.140(2) 0.2850(12) 0.076(14) Uiso 0.5 1 d D . P A 2
C132 C 0.591(6) 0.087(4) 0.2477(15) 0.24(4) Uiso 0.5 1 d D . P A 2
H13A H 0.613577 0.034099 0.260811 0.365 Uiso 0.5 1 calc R U P A 2
H13B H 0.548357 0.071214 0.228771 0.365 Uiso 0.5 1 calc R U P A 2
H13C H 0.642092 0.119804 0.228051 0.365 Uiso 0.5 1 calc R U P A 2
C133 C 0.537(4) 0.095(3) 0.3299(12) 0.129(18) Uiso 0.5 1 d D . P A 2
H13D H 0.570238 0.040249 0.325732 0.194 Uiso 0.5 1 calc R U P A 2
H13E H 0.562771 0.131712 0.349763 0.194 Uiso 0.5 1 calc R U P A 2
H13F H 0.472344 0.083489 0.344565 0.194 Uiso 0.5 1 calc R U P A 2
O31 O 0.3347(5) 0.5781(5) 0.4384(2) 0.0370(17) Uani 1 1 d . . . . .
O32 O 0.3994(16) 0.9755(8) 0.2578(9) 0.040(6) Uiso 0.5 1 d D . P B 1
C122 C 0.371(2) 1.0430(18) 0.2570(12) 0.094(11) Uiso 0.5 1 d D . P B 1
H12Y H 0.387132 1.076312 0.228107 0.113 Uiso 0.5 1 d R U P B 1
N4 N 0.3170(18) 1.0941(15) 0.2883(9) 0.044(7) Uiso 0.5 1 d D . P B 1
C123 C 0.277(2) 1.1774(19) 0.2794(12) 0.082(10) Uiso 0.5 1 d D . P B 1
H12A H 0.241093 1.198853 0.308862 0.122 Uiso 0.5 1 calc R U P B 1
H12B H 0.325665 1.219029 0.265561 0.122 Uiso 0.5 1 calc R U P B 1
H12C H 0.237206 1.170614 0.257911 0.122 Uiso 0.5 1 calc R U P B 1
C124 C 0.306(4) 1.062(3) 0.3363(13) 0.15(2) Uiso 0.5 1 d D . P B 1
H12D H 0.266797 1.101235 0.357189 0.231 Uiso 0.5 1 calc R U P B 1
H12E H 0.278897 1.003864 0.340285 0.231 Uiso 0.5 1 calc R U P B 1
H12F H 0.366349 1.058819 0.343879 0.231 Uiso 0.5 1 calc R U P B 1
O32' O 0.400(2) 0.9727(9) 0.2685(10) 0.073(12) Uiso 0.5 1 d D . P B 2
C134 C 0.3497(14) 1.0027(13) 0.2972(7) 0.034(5) Uiso 0.5 1 d D . P B 2
H13R H 0.333535 0.970145 0.326335 0.041 Uiso 0.5 1 d R U P B 2
N4' N 0.312(2) 1.0832(15) 0.3001(8) 0.063(10) Uiso 0.5 1 d D . P B 2
C135 C 0.315(2) 1.133(2) 0.2569(9) 0.068(8) Uiso 0.5 1 d D . P B 2
H13G H 0.370233 1.169080 0.248889 0.103 Uiso 0.5 1 calc R U P B 2
H13H H 0.261008 1.171096 0.260868 0.103 Uiso 0.5 1 calc R U P B 2
H13I H 0.314898 1.093961 0.231853 0.103 Uiso 0.5 1 calc R U P B 2
C136 C 0.266(2) 1.118(2) 0.3439(10) 0.079(9) Uiso 0.5 1 d D . P B 2
H13J H 0.243758 1.177073 0.338132 0.119 Uiso 0.5 1 calc R U P B 2
H13K H 0.213534 1.081255 0.358851 0.119 Uiso 0.5 1 calc R U P B 2
H13L H 0.307939 1.120907 0.364458 0.119 Uiso 0.5 1 calc R U P B 2
O33 O 0.8123(5) 0.6544(5) 0.2557(3) 0.0405(18) Uani 1 1 d . . . . .
O34 O 0.0804(5) 0.5825(5) 0.2495(3) 0.0358(17) Uani 1 1 d . . . . .
N1 N 0.4946(9) 0.7214(9) 0.0007(5) 0.077(4) Uani 1 1 d . U . . .
N3 N 0.2775(7) 0.5043(6) 0.5070(3) 0.047(3) Uani 1 1 d . . . . .
N5 N 0.9422(6) 0.7323(6) 0.2282(3) 0.042(2) Uani 1 1 d . . . . .
N6 N -0.0119(6) 0.5088(6) 0.2148(3) 0.041(2) Uani 1 1 d . . . . .
C1 C 0.7643(7) 0.4428(6) 0.1304(3) 0.026(2) Uani 1 1 d . . . . .
C2 C 0.7818(7) 0.3528(7) 0.1214(3) 0.035(2) Uani 1 1 d . . . . .
C3 C 0.7212(9) 0.2838(8) 0.1399(5) 0.057(4) Uani 1 1 d . . . . .
H3A H 0.663279 0.295591 0.159597 0.069 Uiso 1 1 calc R U . . .
C4 C 0.7453(10) 0.2008(8) 0.1296(5) 0.065(4) Uani 1 1 d . . . . .
H4A H 0.703134 0.155834 0.142855 0.078 Uiso 1 1 calc R U . . .
C5 C 0.8288(10) 0.1778(9) 0.1006(5) 0.055(3) Uani 1 1 d . . . . .
H5A H 0.843419 0.118772 0.094462 0.066 Uiso 1 1 calc R U . . .
C6 C 0.8875(9) 0.2416(8) 0.0818(4) 0.047(3) Uani 1 1 d . . . . .
H6A H 0.944613 0.226871 0.062142 0.056 Uiso 1 1 calc R U . . .
C7 C 0.8677(7) 0.3305(6) 0.0900(3) 0.031(2) Uani 1 1 d . . . . .
C8 C 0.9283(7) 0.3941(7) 0.0697(4) 0.037(3) Uani 1 1 d . . . . .
H8A H 0.983860 0.377944 0.049118 0.045 Uiso 1 1 calc R U . . .
C9 C 0.9122(7) 0.4818(7) 0.0777(3) 0.034(2) Uani 1 1 d . . . . .
C10 C 0.9776(7) 0.5456(8) 0.0564(4) 0.043(3) Uani 1 1 d . . . . .
H10A H 1.032961 0.527896 0.036306 0.052 Uiso 1 1 calc R U . . .
C11 C 0.9638(8) 0.6299(9) 0.0638(4) 0.047(3) Uani 1 1 d . . . . .
H11G H 1.008205 0.671553 0.048529 0.056 Uiso 1 1 calc R U . . .
C12 C 0.8819(7) 0.6571(8) 0.0948(4) 0.039(3) Uani 1 1 d . . . . .
H12G H 0.872079 0.716847 0.100720 0.047 Uiso 1 1 calc R U . . .
C13 C 0.8170(7) 0.5967(7) 0.1160(4) 0.035(2) Uani 1 1 d . . . . .
H13M H 0.762204 0.616061 0.135918 0.042 Uiso 1 1 calc R U . . .
C14 C 0.8290(7) 0.5063(7) 0.1092(3) 0.030(2) Uani 1 1 d . . . . .
C15 C 0.2798(7) 0.4151(6) 0.1282(3) 0.029(2) Uani 1 1 d . . . . .
C16 C 0.2086(8) 0.3590(7) 0.1523(4) 0.035(2) Uani 1 1 d . . . . .
C17 C 0.1927(8) 0.3349(7) 0.2017(4) 0.043(3) Uani 1 1 d . . . . .
H17A H 0.230489 0.357951 0.219892 0.052 Uiso 1 1 calc R U . . .
C18 C 0.1242(10) 0.2798(9) 0.2218(5) 0.065(4) Uani 1 1 d . . . . .
H18A H 0.117050 0.263055 0.253817 0.078 Uiso 1 1 calc R U . . .
C19 C 0.0625(10) 0.2457(10) 0.1977(7) 0.080(5) Uani 1 1 d . . . . .
H19A H 0.014079 0.208320 0.213383 0.096 Uiso 1 1 calc R U . . .
C20 C 0.0740(10) 0.2672(9) 0.1524(6) 0.065(4) Uani 1 1 d . . . . .
H20A H 0.032346 0.245054 0.136096 0.079 Uiso 1 1 calc R U . . .
C21 C 0.1459(8) 0.3217(7) 0.1276(5) 0.046(3) Uani 1 1 d . . . . .
C22 C 0.1598(9) 0.3421(8) 0.0801(4) 0.049(3) Uani 1 1 d . . . . .
H22A H 0.118704 0.318323 0.064009 0.058 Uiso 1 1 calc R U . . .
C23 C 0.2281(8) 0.3938(9) 0.0553(4) 0.048(3) Uani 1 1 d . . . . .
C24 C 0.2378(10) 0.4133(10) 0.0072(4) 0.057(4) Uani 1 1 d . . . . .
H24A H 0.193498 0.391878 -0.007665 0.068 Uiso 1 1 calc R U . . .
C25 C 0.3075(10) 0.4611(11) -0.0182(4) 0.062(4) Uani 1 1 d . . . . .
H25A H 0.311756 0.474861 -0.050345 0.075 Uiso 1 1 calc R U . . .
C26 C 0.3730(10) 0.4900(11) 0.0035(4) 0.063(4) Uani 1 1 d . . . . .
H26A H 0.424173 0.520916 -0.014842 0.076 Uiso 1 1 calc R U . . .
C27 C 0.3672(8) 0.4760(9) 0.0500(4) 0.047(3) Uani 1 1 d . . . . .
H27A H 0.413722 0.497990 0.063171 0.056 Uiso 1 1 calc R U . . .
C28 C 0.2926(7) 0.4290(7) 0.0793(3) 0.032(2) Uani 1 1 d . . . . .
C29 C 0.6148(7) 0.3610(7) 0.3619(4) 0.032(2) Uani 1 1 d . . . . .
C30 C 0.5929(7) 0.3417(6) 0.4111(4) 0.034(2) Uani 1 1 d . . . . .
C31 C 0.5450(9) 0.3999(7) 0.4452(4) 0.044(3) Uani 1 1 d . . . . .
H31A H 0.527569 0.455702 0.435271 0.053 Uiso 1 1 calc R U . . .
C32 C 0.5246(10) 0.3768(8) 0.4908(4) 0.053(3) Uani 1 1 d . . . . .
H32A H 0.492089 0.416377 0.512363 0.063 Uiso 1 1 calc R U . . .
C33 C 0.5499(10) 0.2954(8) 0.5079(5) 0.056(4) Uani 1 1 d . . . . .
H33A H 0.534000 0.280478 0.540368 0.067 Uiso 1 1 calc R U . . .
C34 C 0.5968(9) 0.2389(8) 0.4777(4) 0.051(3) Uani 1 1 d . . . . .
H34A H 0.613394 0.184074 0.489249 0.061 Uiso 1 1 calc R U . . .
C35 C 0.6219(8) 0.2596(7) 0.4289(4) 0.043(3) Uani 1 1 d . . . . .
C36 C 0.6762(8) 0.2046(7) 0.3982(5) 0.044(3) Uani 1 1 d . . . . .
H36A H 0.694608 0.150774 0.410037 0.053 Uiso 1 1 calc R U . . .
C37 C 0.7050(7) 0.2257(7) 0.3503(5) 0.042(3) Uani 1 1 d . . . . .
C38 C 0.7636(8) 0.1692(8) 0.3199(5) 0.052(3) Uani 1 1 d . . . . .
H38A H 0.781817 0.115721 0.332255 0.063 Uiso 1 1 calc R U . . .
C39 C 0.7935(10) 0.1898(8) 0.2743(6) 0.061(4) Uani 1 1 d . . . . .
H39A H 0.834286 0.152435 0.254673 0.073 Uiso 1 1 calc R U . . .
C40 C 0.7634(8) 0.2679(8) 0.2557(5) 0.050(3) Uani 1 1 d . . . . .
H40A H 0.783847 0.282067 0.223243 0.059 Uiso 1 1 calc R U . . .
C41 C 0.7054(7) 0.3241(7) 0.2833(4) 0.038(3) Uani 1 1 d . . . . .
H41A H 0.685462 0.375643 0.269735 0.045 Uiso 1 1 calc R U . . .
C42 C 0.6753(7) 0.3048(7) 0.3322(4) 0.033(2) Uani 1 1 d . . . . .
C43 C 0.1941(7) 0.3505(6) 0.3652(3) 0.028(2) Uani 1 1 d . . . . .
C44 C 0.2311(8) 0.3058(7) 0.3997(4) 0.035(2) Uani 1 1 d . . . . .
C45 C 0.3259(8) 0.3108(6) 0.4006(4) 0.039(3) Uani 1 1 d . . . . .
H45A H 0.366785 0.343655 0.376672 0.046 Uiso 1 1 calc R U . . .
C46 C 0.3579(10) 0.2694(7) 0.4349(5) 0.050(3) Uani 1 1 d . . . . .
H46A H 0.421304 0.271182 0.433905 0.060 Uiso 1 1 calc R U . . .
C47 C 0.2969(12) 0.2225(8) 0.4730(5) 0.061(4) Uani 1 1 d . . . . .
H47A H 0.319413 0.196384 0.497896 0.073 Uiso 1 1 calc R U . . .
C48 C 0.2083(10) 0.2162(8) 0.4730(4) 0.051(3) Uani 1 1 d . . . . .
H48A H 0.168223 0.184913 0.497957 0.062 Uiso 1 1 calc R U . . .
C49 C 0.1737(9) 0.2552(7) 0.4367(4) 0.043(3) Uani 1 1 d . . . . .
C50 C 0.0826(9) 0.2441(8) 0.4359(4) 0.050(3) Uani 1 1 d . . . . .
H50A H 0.044247 0.209961 0.460301 0.060 Uiso 1 1 calc R U . . .
C51 C 0.0467(8) 0.2808(8) 0.4012(5) 0.048(3) Uani 1 1 d . . . . .
C52 C -0.0477(10) 0.2666(10) 0.4007(7) 0.079(5) Uani 1 1 d . . . . .
H52A H -0.085652 0.232589 0.425206 0.095 Uiso 1 1 calc R U . . .
C53 C -0.0817(11) 0.3004(12) 0.3664(7) 0.088(6) Uani 1 1 d . . . . .
H53A H -0.144854 0.293786 0.367575 0.105 Uiso 1 1 calc R U . . .
C54 C -0.0268(10) 0.3449(11) 0.3294(7) 0.085(6) Uani 1 1 d . . . . .
H54A H -0.051307 0.363642 0.303767 0.102 Uiso 1 1 calc R U . . .
C55 C 0.0628(9) 0.3633(9) 0.3281(5) 0.061(4) Uani 1 1 d . . . . .
H55A H 0.098003 0.397236 0.302639 0.073 Uiso 1 1 calc R U . . .
C56 C 0.1027(8) 0.3322(7) 0.3643(4) 0.037(2) Uani 1 1 d . . . . .
C57 C 0.5825(7) 0.8376(7) 0.3806(3) 0.031(2) Uani 1 1 d . . . . .
C58 C 0.6705(8) 0.8402(8) 0.3895(4) 0.039(3) Uani 1 1 d . . . . .
C59 C 0.7375(8) 0.7765(10) 0.3768(4) 0.057(4) Uani 1 1 d . . . . .
H59A H 0.723613 0.727096 0.361674 0.069 Uiso 1 1 calc R U . . .
C60 C 0.8221(10) 0.7834(12) 0.3854(5) 0.070(4) Uani 1 1 d . . . . .
H60A H 0.864822 0.737707 0.377469 0.084 Uiso 1 1 calc R U . . .
C61 C 0.8472(11) 0.8571(13) 0.4060(5) 0.075(5) Uani 1 1 d . . . . .
H61A H 0.907626 0.862952 0.409928 0.090 Uiso 1 1 calc R U . . .
C62 C 0.7863(13) 0.9175(12) 0.4198(5) 0.074(5) Uani 1 1 d . . . . .
H62A H 0.802955 0.966406 0.434351 0.089 Uiso 1 1 calc R U . . .
C63 C 0.6953(10) 0.9114(9) 0.4134(4) 0.051(4) Uani 1 1 d . . . . .
C64 C 0.6312(11) 0.9727(9) 0.4312(4) 0.058(4) Uani 1 1 d . . . . .
H64A H 0.649189 1.020146 0.446379 0.070 Uiso 1 1 calc R U . . .
C65 C 0.5410(10) 0.9675(8) 0.4276(4) 0.051(3) Uani 1 1 d . . . . .
C66 C 0.4747(15) 1.0286(9) 0.4481(5) 0.075(5) Uani 1 1 d . . . . .
H66A H 0.492423 1.075575 0.463704 0.090 Uiso 1 1 calc R U . . .
C67 C 0.3876(14) 1.0211(9) 0.4457(5) 0.076(5) Uani 1 1 d . . . . .
H67A H 0.343612 1.062001 0.460103 0.091 Uiso 1 1 calc R U . . .
C68 C 0.3611(10) 0.9521(8) 0.4218(5) 0.055(3) Uani 1 1 d . . . . .
H68A H 0.298807 0.946653 0.420860 0.066 Uiso 1 1 calc R U . . .
C69 C 0.4216(8) 0.8946(7) 0.4004(4) 0.043(3) Uani 1 1 d . . . . .
H69A H 0.401795 0.850393 0.383672 0.052 Uiso 1 1 calc R U . . .
C70 C 0.5157(8) 0.8982(6) 0.4021(3) 0.035(2) Uani 1 1 d . . . . .
C71 C 0.1700(7) 0.8347(7) 0.3662(4) 0.035(2) Uani 1 1 d . . . . .
C72 C 0.1587(8) 0.8497(7) 0.4144(4) 0.037(3) Uani 1 1 d . . . . .
C73 C 0.1960(9) 0.7943(7) 0.4453(4) 0.046(3) Uani 1 1 d . . . . .
H73A H 0.226280 0.742465 0.434291 0.055 Uiso 1 1 calc R U . . .
C74 C 0.1890(10) 0.8145(8) 0.4905(4) 0.053(3) Uani 1 1 d . . . . .
H74A H 0.212359 0.775172 0.510542 0.064 Uiso 1 1 calc R U . . .
C75 C 0.1483(10) 0.8914(8) 0.5080(5) 0.057(4) Uani 1 1 d . . . . .
H75A H 0.147164 0.905889 0.539093 0.069 Uiso 1 1 calc R U . . .
C76 C 0.1107(9) 0.9449(8) 0.4803(5) 0.055(4) Uani 1 1 d . . . . .
H76A H 0.081592 0.996441 0.492655 0.066 Uiso 1 1 calc R U . . .
C77 C 0.1132(8) 0.9270(7) 0.4334(4) 0.046(3) Uani 1 1 d . . . . .
C78 C 0.0769(9) 0.9835(8) 0.4053(5) 0.049(3) Uani 1 1 d . . . . .
H78A H 0.045051 1.033036 0.418651 0.059 Uiso 1 1 calc R U . . .
C79 C 0.0844(8) 0.9721(7) 0.3585(5) 0.045(3) Uani 1 1 d . . . . .
C80 C 0.0510(8) 1.0346(8) 0.3301(5) 0.054(3) Uani 1 1 d . . . . .
H80A H 0.018749 1.083742 0.343684 0.065 Uiso 1 1 calc R U . . .
C81 C 0.0644(9) 1.0250(8) 0.2839(6) 0.058(4) Uani 1 1 d . . . . .
H81A H 0.042892 1.068282 0.265079 0.069 Uiso 1 1 calc R U . . .
C82 C 0.1097(9) 0.9519(8) 0.2633(5) 0.048(3) Uani 1 1 d . . . . .
H82A H 0.117785 0.946043 0.230669 0.058 Uiso 1 1 calc R U . . .
C83 C 0.1424(8) 0.8892(7) 0.2889(4) 0.040(3) Uani 1 1 d . . . . .
H83A H 0.172424 0.840064 0.274007 0.049 Uiso 1 1 calc R U . . .
C84 C 0.1320(7) 0.8962(6) 0.3377(4) 0.034(2) Uani 1 1 d . . . . .
C85 C 0.7383(7) 0.8546(6) 0.1533(4) 0.032(2) Uani 1 1 d . . . . .
C86 C 0.7777(7) 0.8943(6) 0.1867(4) 0.030(2) Uani 1 1 d . . . . .
C87 C 0.7375(8) 0.8887(7) 0.2357(4) 0.038(3) Uani 1 1 d . . . . .
H87A H 0.681080 0.858926 0.246727 0.045 Uiso 1 1 calc R U . . .
C88 C 0.7775(8) 0.9243(8) 0.2668(4) 0.044(3) Uani 1 1 d . . . . .
H88A H 0.749321 0.918252 0.299172 0.053 Uiso 1 1 calc R U . . .
C89 C 0.8603(9) 0.9704(8) 0.2521(5) 0.050(3) Uani 1 1 d . . . . .
H89A H 0.888072 0.994693 0.274333 0.060 Uiso 1 1 calc R U . . .
C90 C 0.8996(8) 0.9798(7) 0.2064(5) 0.049(3) Uani 1 1 d . . . . .
H90A H 0.954228 1.012713 0.196495 0.059 Uiso 1 1 calc R U . . .
C91 C 0.8609(8) 0.9413(6) 0.1724(4) 0.038(3) Uani 1 1 d . . . . .
C92 C 0.9047(8) 0.9472(8) 0.1249(4) 0.046(3) Uani 1 1 d . . . . .
H92A H 0.960030 0.979173 0.115240 0.056 Uiso 1 1 calc R U . . .
C93 C 0.8701(7) 0.9079(7) 0.0919(4) 0.039(3) Uani 1 1 d . . . . .
C94 C 0.7844(7) 0.8617(7) 0.1054(4) 0.033(2) Uani 1 1 d . . . . .
C95 C 0.7539(8) 0.8232(7) 0.0689(4) 0.041(3) Uani 1 1 d . . . . .
H95A H 0.696864 0.793821 0.076088 0.049 Uiso 1 1 calc R U . . .
C96 C 0.8032(9) 0.8271(9) 0.0245(4) 0.050(3) Uani 1 1 d . . . . .
H96A H 0.780774 0.799326 0.001424 0.061 Uiso 1 1 calc R U . . .
C97 C 0.8876(9) 0.8716(9) 0.0115(4) 0.057(4) Uani 1 1 d . . . . .
H97A H 0.921077 0.874571 -0.020065 0.068 Uiso 1 1 calc R U . . .
C98 C 0.9197(9) 0.9097(9) 0.0444(4) 0.054(3) Uani 1 1 d . . . . .
H98A H 0.976987 0.938621 0.035809 0.065 Uiso 1 1 calc R U . . .
C99 C 0.2595(7) 0.8312(7) 0.1318(4) 0.032(2) Uani 1 1 d . . . . .
C100 C 0.2323(7) 0.7794(8) 0.0990(4) 0.040(3) Uani 1 1 d . . . . .
C101 C 0.2298(7) 0.6875(8) 0.1027(4) 0.041(3) Uani 1 1 d . . . . .
H10B H 0.243638 0.658397 0.129235 0.049 Uiso 1 1 calc R U . . .
C102 C 0.2080(8) 0.6396(10) 0.0693(4) 0.056(4) Uani 1 1 d . . . . .
H10C H 0.206607 0.577998 0.072703 0.067 Uiso 1 1 calc R U . . .
C103 C 0.1874(9) 0.6824(12) 0.0290(5) 0.064(4) Uani 1 1 d . . . . .
H10D H 0.174871 0.648928 0.005057 0.076 Uiso 1 1 calc R U . . .
C104 C 0.1855(11) 0.7676(13) 0.0247(5) 0.073(5) Uani 1 1 d . . . . .
H10E H 0.170549 0.794755 -0.002072 0.088 Uiso 1 1 calc R U . . .
C105 C 0.2054(9) 0.8196(10) 0.0592(4) 0.055(4) Uani 1 1 d . . . . .
C106 C 0.2036(11) 0.9085(12) 0.0551(6) 0.081(5) Uani 1 1 d . . . . .
H10F H 0.187023 0.934991 0.028535 0.097 Uiso 1 1 calc R U . . .
C107 C 0.2244(11) 0.9610(10) 0.0871(6) 0.070(4) Uani 1 1 d . U . . .
C108 C 0.2220(14) 1.0528(13) 0.0816(8) 0.102(6) Uani 1 1 d . U . . .
H10G H 0.204660 1.077244 0.054830 0.122 Uiso 1 1 calc R U . . .
C109 C 0.2425(15) 1.1076(11) 0.1118(8) 0.108(7) Uani 1 1 d . U . . .
H10H H 0.239316 1.168725 0.106915 0.130 Uiso 1 1 calc R U . . .
C110 C 0.2684(13) 1.0707(10) 0.1502(7) 0.087(5) Uani 1 1 d . U . . .
H11H H 0.284287 1.107943 0.171804 0.104 Uiso 1 1 calc R U . . .
C111 C 0.2722(10) 0.9815(8) 0.1586(6) 0.066(4) Uani 1 1 d . U . . .
H11I H 0.288773 0.959362 0.186080 0.079 Uiso 1 1 calc R U . . .
C112 C 0.2518(9) 0.9229(8) 0.1268(5) 0.051(3) Uani 1 1 d . U . . .
C113 C 0.4762(11) 0.6808(10) 0.0422(5) 0.068(4) Uani 1 1 d . U . . .
H11J H 0.415276 0.661774 0.054763 0.081 Uiso 1 1 calc R U . . .
C114 C 0.4293(17) 0.7258(18) -0.0291(9) 0.150(10) Uani 1 1 d . U . . .
H11K H 0.456166 0.758753 -0.058188 0.226 Uiso 1 1 calc R U . . .
H11L H 0.414452 0.666977 -0.036071 0.226 Uiso 1 1 calc R U . . .
H11M H 0.373441 0.754814 -0.012847 0.226 Uiso 1 1 calc R U . . .
C115 C 0.5865(11) 0.7527(11) -0.0213(6) 0.083(5) Uani 1 1 d . U . . .
H11N H 0.605237 0.731346 -0.052881 0.124 Uiso 1 1 calc R U . . .
H11O H 0.629179 0.731573 -0.002869 0.124 Uiso 1 1 calc R U . . .
H11P H 0.586769 0.816368 -0.023051 0.124 Uiso 1 1 calc R U . . .
C119 C 0.3248(9) 0.5107(8) 0.4637(4) 0.046(3) Uani 1 1 d . . . . .
H11Q H 0.353945 0.459708 0.450658 0.056 Uiso 1 1 calc R U . . .
C120 C 0.2753(14) 0.4243(10) 0.5347(6) 0.094(6) Uani 1 1 d . U . . .
H12H H 0.236640 0.431694 0.565950 0.141 Uiso 1 1 calc R U . . .
H12I H 0.250353 0.377810 0.519829 0.141 Uiso 1 1 calc R U . . .
H12J H 0.337354 0.409082 0.537128 0.141 Uiso 1 1 calc R U . . .
C121 C 0.2298(9) 0.5795(7) 0.5293(4) 0.050(3) Uani 1 1 d . . . . .
H12K H 0.198185 0.562765 0.561426 0.075 Uiso 1 1 calc R U . . .
H12L H 0.273989 0.625572 0.529485 0.075 Uiso 1 1 calc R U . . .
H12M H 0.185164 0.600525 0.511967 0.075 Uiso 1 1 calc R U . . .
C125 C 0.8714(8) 0.6878(7) 0.2227(4) 0.042(3) Uani 1 1 d . . . . .
H12N H 0.865006 0.680631 0.191883 0.050 Uiso 1 1 calc R U . . .
C126 C 1.0119(9) 0.7655(8) 0.1881(5) 0.063(4) Uani 1 1 d . . . . .
H12O H 1.058720 0.796649 0.199055 0.094 Uiso 1 1 calc R U . . .
H12P H 1.040117 0.716919 0.169756 0.094 Uiso 1 1 calc R U . . .
H12Q H 0.983655 0.805127 0.168690 0.094 Uiso 1 1 calc R U . . .
C127 C 0.9545(9) 0.7515(8) 0.2739(5) 0.055(3) Uani 1 1 d . . . . .
H12R H 1.010818 0.784992 0.270477 0.083 Uiso 1 1 calc R U . . .
H12S H 0.902411 0.785468 0.290211 0.083 Uiso 1 1 calc R U . . .
H12T H 0.958471 0.697160 0.291873 0.083 Uiso 1 1 calc R U . . .
C128 C 0.0116(7) 0.5378(7) 0.2509(4) 0.037(2) Uani 1 1 d . . . . .
H12U H -0.026825 0.523674 0.280747 0.044 Uiso 1 1 calc R U . . .
C129 C -0.0961(9) 0.4579(8) 0.2197(5) 0.059(4) Uani 1 1 d . . . . .
H12V H -0.102169 0.441951 0.188872 0.089 Uiso 1 1 calc R U . . .
H12W H -0.093284 0.405220 0.239230 0.089 Uiso 1 1 calc R U . . .
H12X H -0.148836 0.492797 0.234363 0.089 Uiso 1 1 calc R U . . .
C130 C 0.0444(9) 0.5260(9) 0.1684(4) 0.054(3) Uani 1 1 d . . . . .
H13N H 0.016496 0.499505 0.145621 0.081 Uiso 1 1 calc R U . . .
H13O H 0.049526 0.588877 0.161745 0.081 Uiso 1 1 calc R U . . .
H13P H 0.105283 0.501398 0.166535 0.081 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 O1 2.183(7) . ?
Yb1 O22 2.188(7) . ?
Yb1 O4 2.213(7) . ?
Yb1 O19 2.242(7) . ?
Yb1 O29 2.292(8) . ?
Yb1 O28 2.456(7) . ?
Yb1 O25 2.531(8) . ?
Yb1 C113 3.193(16) . ?
Yb1 P7 3.399(3) . ?
Yb1 P2 3.446(3) . ?
Yb1 P1 3.484(3) . ?
Yb1 P8 3.503(3) . ?
Yb2 O7 2.149(7) . ?
Yb2 O2 2.172(6) . ?
Yb2 O5 2.172(7) . ?
Yb2 O10 2.188(7) . ?
Yb2 O30' 2.223(11) . ?
Yb2 O30 2.233(11) . ?
Yb2 O25 2.373(8) . ?
Yb2 C131 3.11(3) . ?
Yb2 P1 3.411(3) . ?
Yb2 P2 3.426(3) . ?
Yb2 P9 3.471(3) . ?
Yb3 O13 2.178(6) . ?
Yb3 O11 2.193(7) . ?
Yb3 O8 2.225(7) . ?
Yb3 O16 2.239(7) . ?
Yb3 O31 2.302(7) . ?
Yb3 O26 2.443(6) . ?
Yb3 O27 2.477(6) . ?
Yb3 P3 3.402(3) . ?
Yb3 P6 3.417(3) . ?
Yb3 P5 3.459(2) . ?
Yb3 P4 3.498(2) . ?
Yb4 O17 2.132(7) . ?
Yb4 O20 2.163(7) . ?
Yb4 O14 2.181(7) . ?
Yb4 O23 2.187(7) . ?
Yb4 O32' 2.214(11) . ?
Yb4 O32 2.215(10) . ?
Yb4 O28 2.369(8) . ?
Yb4 C134 3.084(19) . ?
Yb4 P7 3.390(3) . ?
Yb4 P9 3.420(3) . ?
Yb4 P8 3.427(3) . ?
Yb5 O21 2.145(7) . ?
Yb5 O15 2.171(6) . ?
Yb5 O3 2.189(6) . ?
Yb5 O9 2.200(7) . ?
Yb5 O33 2.257(7) . ?
Yb5 O26 2.298(6) . ?
Yb5 P9 3.360(3) . ?
Yb5 P3 3.368(3) . ?
Yb5 P5 3.417(2) . ?
Yb6 O6 2.173(7) . ?
Yb6 O24 2.200(7) . ?
Yb6 O18 2.211(7) . ?
Yb6 O12 2.212(7) . ?
Yb6 O34 2.219(7) . ?
Yb6 O27 2.283(6) . ?
Yb6 P9 3.354(3) . ?
Yb6 P6 3.373(2) . ?
Yb6 P4 3.444(3) . ?
P1 O1 1.516(7) . ?
P1 O3 1.525(7) . ?
P1 O2 1.525(7) . ?
P1 C1 1.845(9) . ?
P2 O4 1.509(8) . ?
P2 O6 1.519(7) . ?
P2 O5 1.534(8) . ?
P2 C15 1.829(9) . ?
P3 O7 1.509(7) . ?
P3 O8 1.509(7) . ?
P3 O9 1.526(7) . ?
P3 C29 1.833(11) . ?
P4 O12 1.513(7) . ?
P4 O11 1.513(7) . ?
P4 O10 1.518(8) . ?
P4 C43 1.822(10) . ?
P5 O15 1.511(7) . ?
P5 O14 1.519(7) . ?
P5 O13 1.525(7) . ?
P5 C57 1.824(9) . ?
P6 O16 1.507(7) . ?
P6 O17 1.514(7) . ?
P6 O18 1.529(7) . ?
P6 C71 1.832(11) . ?
P7 O19 1.512(7) . ?
P7 O21 1.514(7) . ?
P7 O20 1.524(7) . ?
P7 C85 1.833(10) . ?
P8 O22 1.510(8) . ?
P8 O24 1.513(7) . ?
P8 O23 1.517(7) . ?
P8 C99 1.827(10) . ?
P9 O27 1.452(7) . ?
P9 O26 1.476(7) . ?
P9 O28 1.499(8) . ?
P9 O25 1.507(8) . ?
O29 C113 1.236(17) . ?
O30 C116 1.31(3) . ?
C116 N2 1.26(3) . ?
C116 H11R 0.9471 . ?
N2 C117 1.442(19) . ?
N2 C118 1.444(19) . ?
C117 H11A 0.9800 . ?
C117 H11B 0.9800 . ?
C117 H11C 0.9800 . ?
C118 H11D 0.9800 . ?
C118 H11E 0.9800 . ?
C118 H11F 0.9800 . ?
O30' C131 1.30(3) . ?
O30' H13Q 1.1537 . ?
C131 N2' 1.26(3) . ?
C131 H13Q 0.9470 . ?
N2' C132 1.44(2) . ?
N2' C133 1.44(2) . ?
N2' H13Q 1.1853 . ?
C132 H13A 0.9800 . ?
C132 H13B 0.9800 . ?
C132 H13C 0.9800 . ?
C133 H13D 0.9800 . ?
C133 H13E 0.9800 . ?
C133 H13F 0.9800 . ?
O31 C119 1.240(13) . ?
O32 C122 1.12(2) . ?
C122 N4 1.36(2) . ?
C122 H12Y 0.9568 . ?
N4 C123 1.452(18) . ?
N4 C124 1.453(19) . ?
C123 H12A 0.9800 . ?
C123 H12B 0.9800 . ?
C123 H12C 0.9800 . ?
C124 H12D 0.9800 . ?
C124 H12E 0.9800 . ?
C124 H12F 0.9800 . ?
O32' C134 1.11(2) . ?
C134 N4' 1.36(2) . ?
C134 H13R 0.9565 . ?
N4' C136 1.447(18) . ?
N4' C135 1.453(18) . ?
C135 H13G 0.9800 . ?
C135 H13H 0.9800 . ?
C135 H13I 0.9800 . ?
C136 H13J 0.9800 . ?
C136 H13K 0.9800 . ?
C136 H13L 0.9800 . ?
O33 C125 1.250(14) . ?
O34 C128 1.242(12) . ?
N1 C113 1.318(18) . ?
N1 C115 1.462(19) . ?
N1 C114 1.46(2) . ?
N3 C119 1.310(14) . ?
N3 C120 1.444(17) . ?
N3 C121 1.459(15) . ?
N5 C125 1.320(15) . ?
N5 C127 1.448(16) . ?
N5 C126 1.461(16) . ?
N6 C128 1.300(13) . ?
N6 C130 1.445(15) . ?
N6 C129 1.472(15) . ?
C1 C14 1.405(14) . ?
C1 C2 1.436(14) . ?
C2 C3 1.412(16) . ?
C2 C7 1.453(14) . ?
C3 C4 1.356(16) . ?
C3 H3A 0.9500 . ?
C4 C5 1.400(19) . ?
C4 H4A 0.9500 . ?
C5 C6 1.340(18) . ?
C5 H5A 0.9500 . ?
C6 C7 1.420(15) . ?
C6 H6A 0.9500 . ?
C7 C8 1.365(15) . ?
C8 C9 1.394(15) . ?
C8 H8A 0.9500 . ?
C9 C10 1.415(16) . ?
C9 C14 1.433(14) . ?
C10 C11 1.335(17) . ?
C10 H10A 0.9500 . ?
C11 C12 1.425(16) . ?
C11 H11G 0.9500 . ?
C12 C13 1.374(15) . ?
C12 H12G 0.9500 . ?
C13 C14 1.422(14) . ?
C13 H13M 0.9500 . ?
C15 C16 1.416(15) . ?
C15 C28 1.419(14) . ?
C16 C17 1.454(15) . ?
C16 C21 1.457(14) . ?
C17 C18 1.349(17) . ?
C17 H17A 0.9500 . ?
C18 C19 1.42(2) . ?
C18 H18A 0.9500 . ?
C19 C20 1.33(2) . ?
C19 H19A 0.9500 . ?
C20 C21 1.415(18) . ?
C20 H20A 0.9500 . ?
C21 C22 1.390(18) . ?
C22 C23 1.356(18) . ?
C22 H22A 0.9500 . ?
C23 C24 1.412(17) . ?
C23 C28 1.451(14) . ?
C24 C25 1.34(2) . ?
C24 H24A 0.9500 . ?
C25 C26 1.383(18) . ?
C25 H25A 0.9500 . ?
C26 C27 1.362(16) . ?
C26 H26A 0.9500 . ?
C27 C28 1.427(16) . ?
C27 H27A 0.9500 . ?
C29 C42 1.426(15) . ?
C29 C30 1.429(14) . ?
C30 C31 1.441(16) . ?
C30 C35 1.450(15) . ?
C31 C32 1.340(16) . ?
C31 H31A 0.9500 . ?
C32 C33 1.413(18) . ?
C32 H32A 0.9500 . ?
C33 C34 1.349(19) . ?
C33 H33A 0.9500 . ?
C34 C35 1.423(17) . ?
C34 H34A 0.9500 . ?
C35 C36 1.387(17) . ?
C36 C37 1.401(17) . ?
C36 H36A 0.9500 . ?
C37 C42 1.419(15) . ?
C37 C38 1.425(17) . ?
C38 C39 1.341(19) . ?
C38 H38A 0.9500 . ?
C39 C40 1.414(18) . ?
C39 H39A 0.9500 . ?
C40 C41 1.378(16) . ?
C40 H40A 0.9500 . ?
C41 C42 1.427(15) . ?
C41 H41A 0.9500 . ?
C43 C56 1.416(14) . ?
C43 C44 1.419(15) . ?
C44 C49 1.427(14) . ?
C44 C45 1.439(16) . ?
C45 C46 1.351(16) . ?
C45 H45A 0.9500 . ?
C46 C47 1.444(18) . ?
C46 H46A 0.9500 . ?
C47 C48 1.34(2) . ?
C47 H47A 0.9500 . ?
C48 C49 1.408(17) . ?
C48 H48A 0.9500 . ?
C49 C50 1.390(18) . ?
C50 C51 1.365(18) . ?
C50 H50A 0.9500 . ?
C51 C56 1.425(15) . ?
C51 C52 1.44(2) . ?
C52 C53 1.32(2) . ?
C52 H52A 0.9500 . ?
C53 C54 1.37(2) . ?
C53 H53A 0.9500 . ?
C54 C55 1.373(18) . ?
C54 H54A 0.9500 . ?
C55 C56 1.406(17) . ?
C55 H55A 0.9500 . ?
C57 C58 1.411(15) . ?
C57 C70 1.425(15) . ?
C58 C59 1.401(18) . ?
C58 C63 1.432(15) . ?
C59 C60 1.363(17) . ?
C59 H59A 0.9500 . ?
C60 C61 1.41(2) . ?
C60 H60A 0.9500 . ?
C61 C62 1.31(2) . ?
C61 H61A 0.9500 . ?
C62 C63 1.43(2) . ?
C62 H62A 0.9500 . ?
C63 C64 1.38(2) . ?
C64 C65 1.39(2) . ?
C64 H64A 0.9500 . ?
C65 C66 1.42(2) . ?
C65 C70 1.440(14) . ?
C66 C67 1.34(2) . ?
C66 H66A 0.9500 . ?
C67 C68 1.42(2) . ?
C67 H67A 0.9500 . ?
C68 C69 1.336(16) . ?
C68 H68A 0.9500 . ?
C69 C70 1.432(16) . ?
C69 H69A 0.9500 . ?
C71 C72 1.422(15) . ?
C71 C84 1.440(15) . ?
C72 C73 1.427(17) . ?
C72 C77 1.440(14) . ?
C73 C74 1.363(16) . ?
C73 H73A 0.9500 . ?
C74 C75 1.395(17) . ?
C74 H74A 0.9500 . ?
C75 C76 1.35(2) . ?
C75 H75A 0.9500 . ?
C76 C77 1.417(18) . ?
C76 H76A 0.9500 . ?
C77 C78 1.373(18) . ?
C78 C79 1.378(18) . ?
C78 H78A 0.9500 . ?
C79 C80 1.414(18) . ?
C79 C84 1.452(15) . ?
C80 C81 1.346(19) . ?
C80 H80A 0.9500 . ?
C81 C82 1.403(18) . ?
C81 H81A 0.9500 . ?
C82 C83 1.358(16) . ?
C82 H82A 0.9500 . ?
C83 C84 1.423(15) . ?
C83 H83A 0.9500 . ?
C85 C94 1.422(14) . ?
C85 C86 1.427(14) . ?
C86 C91 1.420(14) . ?
C86 C87 1.432(15) . ?
C87 C88 1.350(15) . ?
C87 H87A 0.9500 . ?
C88 C89 1.408(17) . ?
C88 H88A 0.9500 . ?
C89 C90 1.342(18) . ?
C89 H89A 0.9500 . ?
C90 C91 1.428(16) . ?
C90 H90A 0.9500 . ?
C91 C92 1.402(16) . ?
C92 C93 1.373(17) . ?
C92 H92A 0.9500 . ?
C93 C98 1.425(16) . ?
C93 C94 1.444(14) . ?
C94 C95 1.422(15) . ?
C95 C96 1.344(15) . ?
C95 H95A 0.9500 . ?
C96 C97 1.413(18) . ?
C96 H96A 0.9500 . ?
C97 C98 1.343(19) . ?
C97 H97A 0.9500 . ?
C98 H98A 0.9500 . ?
C99 C100 1.418(15) . ?
C99 C112 1.422(16) . ?
C100 C101 1.417(17) . ?
C100 C105 1.442(15) . ?
C101 C102 1.360(16) . ?
C101 H10B 0.9500 . ?
C102 C103 1.428(19) . ?
C102 H10C 0.9500 . ?
C103 C104 1.32(2) . ?
C103 H10D 0.9500 . ?
C104 C105 1.41(2) . ?
C104 H10E 0.9500 . ?
C105 C106 1.37(2) . ?
C106 C107 1.37(2) . ?
C106 H10F 0.9500 . ?
C107 C108 1.42(2) . ?
C107 C112 1.429(17) . ?
C108 C109 1.35(3) . ?
C108 H10G 0.9500 . ?
C109 C110 1.38(3) . ?
C109 H10H 0.9500 . ?
C110 C111 1.390(19) . ?
C110 H11H 0.9500 . ?
C111 C112 1.42(2) . ?
C111 H11I 0.9500 . ?
C113 H11J 0.9500 . ?
C114 H11K 0.9800 . ?
C114 H11L 0.9800 . ?
C114 H11M 0.9800 . ?
C115 H11N 0.9800 . ?
C115 H11O 0.9800 . ?
C115 H11P 0.9800 . ?
C119 H11Q 0.9500 . ?
C120 H12H 0.9800 . ?
C120 H12I 0.9800 . ?
C120 H12J 0.9800 . ?
C121 H12K 0.9800 . ?
C121 H12L 0.9800 . ?
C121 H12M 0.9800 . ?
C125 H12N 0.9500 . ?
C126 H12O 0.9800 . ?
C126 H12P 0.9800 . ?
C126 H12Q 0.9800 . ?
C127 H12R 0.9800 . ?
C127 H12S 0.9800 . ?
C127 H12T 0.9800 . ?
C128 H12U 0.9500 . ?
C129 H12V 0.9800 . ?
C129 H12W 0.9800 . ?
C129 H12X 0.9800 . ?
C130 H13N 0.9800 . ?
C130 H13O 0.9800 . ?
C130 H13P 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Yb1 O22 173.6(2) . . ?
O1 Yb1 O4 90.3(3) . . ?
O22 Yb1 O4 86.6(3) . . ?
O1 Yb1 O19 89.2(3) . . ?
O22 Yb1 O19 92.5(3) . . ?
O4 Yb1 O19 166.0(3) . . ?
O1 Yb1 O29 93.6(3) . . ?
O22 Yb1 O29 80.6(3) . . ?
O4 Yb1 O29 85.6(3) . . ?
O19 Yb1 O29 80.5(3) . . ?
O1 Yb1 O28 112.1(2) . . ?
O22 Yb1 O28 74.2(3) . . ?
O4 Yb1 O28 114.8(2) . . ?
O19 Yb1 O28 78.2(2) . . ?
O29 Yb1 O28 146.0(3) . . ?
O1 Yb1 O25 74.2(2) . . ?
O22 Yb1 O25 110.3(3) . . ?
O4 Yb1 O25 75.1(3) . . ?
O19 Yb1 O25 118.1(3) . . ?
O29 Yb1 O25 156.9(3) . . ?
O28 Yb1 O25 56.5(2) . . ?
O1 Yb1 C113 108.1(3) . . ?
O22 Yb1 C113 65.7(3) . . ?
O4 Yb1 C113 75.4(3) . . ?
O19 Yb1 C113 91.4(3) . . ?
O29 Yb1 C113 18.0(3) . . ?
O28 Yb1 C113 138.1(3) . . ?
O25 Yb1 C113 150.5(3) . . ?
O1 Yb1 P7 88.99(19) . . ?
O22 Yb1 P7 94.67(19) . . ?
O4 Yb1 P7 173.64(19) . . ?
O19 Yb1 P7 20.32(18) . . ?
O29 Yb1 P7 100.8(2) . . ?
O28 Yb1 P7 59.77(17) . . ?
O25 Yb1 P7 98.61(18) . . ?
C113 Yb1 P7 110.8(3) . . ?
O1 Yb1 P2 92.19(18) . . ?
O22 Yb1 P2 86.6(2) . . ?
O4 Yb1 P2 18.13(18) . . ?
O19 Yb1 P2 175.74(18) . . ?
O29 Yb1 P2 103.5(2) . . ?
O28 Yb1 P2 97.55(17) . . ?
O25 Yb1 P2 58.55(18) . . ?
C113 Yb1 P2 92.0(3) . . ?
P7 Yb1 P2 155.61(6) . . ?
O1 Yb1 P1 16.21(17) . . ?
O22 Yb1 P1 168.97(19) . . ?
O4 Yb1 P1 90.5(2) . . ?
O19 Yb1 P1 92.9(2) . . ?
O29 Yb1 P1 109.8(2) . . ?
O28 Yb1 P1 97.51(18) . . ?
O25 Yb1 P1 58.67(19) . . ?
C113 Yb1 P1 123.7(3) . . ?
P7 Yb1 P1 87.13(6) . . ?
P2 Yb1 P1 87.28(6) . . ?
O1 Yb1 P8 170.63(17) . . ?
O22 Yb1 P8 15.39(18) . . ?
O4 Yb1 P8 90.4(2) . . ?
O19 Yb1 P8 92.4(2) . . ?
O29 Yb1 P8 95.8(2) . . ?
O28 Yb1 P8 59.26(18) . . ?
O25 Yb1 P8 96.99(19) . . ?
C113 Yb1 P8 81.1(3) . . ?
P7 Yb1 P8 89.24(6) . . ?
P2 Yb1 P8 85.65(6) . . ?
P1 Yb1 P8 154.43(6) . . ?
O7 Yb2 O2 92.1(3) . . ?
O7 Yb2 O5 166.1(3) . . ?
O2 Yb2 O5 91.9(3) . . ?
O7 Yb2 O10 88.0(3) . . ?
O2 Yb2 O10 177.4(3) . . ?
O5 Yb2 O10 87.4(3) . . ?
O7 Yb2 O30' 92.6(8) . . ?
O2 Yb2 O30' 86.3(8) . . ?
O5 Yb2 O30' 101.0(8) . . ?
O10 Yb2 O30' 96.3(9) . . ?
O7 Yb2 O30 86.0(7) . . ?
O2 Yb2 O30 90.6(7) . . ?
O5 Yb2 O30 107.4(7) . . ?
O10 Yb2 O30 92.0(7) . . ?
O7 Yb2 O25 90.2(3) . . ?
O2 Yb2 O25 78.5(3) . . ?
O5 Yb2 O25 77.6(3) . . ?
O10 Yb2 O25 98.9(3) . . ?
O30' Yb2 O25 164.7(8) . . ?
O30 Yb2 O25 168.3(8) . . ?
O7 Yb2 C131 74.3(7) . . ?
O2 Yb2 C131 97.2(7) . . ?
O5 Yb2 C131 118.3(7) . . ?
O10 Yb2 C131 85.3(7) . . ?
O30' Yb2 C131 21.0(7) . . ?
O25 Yb2 C131 163.9(8) . . ?
O7 Yb2 P1 85.97(19) . . ?
O2 Yb2 P1 18.80(17) . . ?
O5 Yb2 P1 93.7(2) . . ?
O10 Yb2 P1 158.75(19) . . ?
O30' Yb2 P1 104.3(8) . . ?
O30 Yb2 P1 107.8(7) . . ?
O25 Yb2 P1 60.8(2) . . ?
C131 Yb2 P1 112.5(7) . . ?
O7 Yb2 P2 147.63(19) . . ?
O2 Yb2 P2 93.07(18) . . ?
O5 Yb2 P2 18.6(2) . . ?
O10 Yb2 P2 85.47(19) . . ?
O30' Yb2 P2 119.6(8) . . ?
O30 Yb2 P2 125.9(7) . . ?
O25 Yb2 P2 59.8(2) . . ?
C131 Yb2 P2 136.4(7) . . ?
P1 Yb2 P2 88.78(6) . . ?
O7 Yb2 P9 74.74(19) . . ?
O2 Yb2 P9 93.00(17) . . ?
O5 Yb2 P9 91.7(2) . . ?
O10 Yb2 P9 84.51(19) . . ?
O30' Yb2 P9 167.3(8) . . ?
O30 Yb2 P9 160.5(7) . . ?
O25 Yb2 P9 20.73(19) . . ?
C131 Yb2 P9 147.7(6) . . ?
P1 Yb2 P9 74.24(6) . . ?
P2 Yb2 P9 73.09(6) . . ?
O13 Yb3 O11 171.1(3) . . ?
O13 Yb3 O8 91.7(3) . . ?
O11 Yb3 O8 84.8(3) . . ?
O13 Yb3 O16 88.4(3) . . ?
O11 Yb3 O16 92.7(3) . . ?
O8 Yb3 O16 164.0(2) . . ?
O13 Yb3 O31 90.1(2) . . ?
O11 Yb3 O31 81.4(3) . . ?
O8 Yb3 O31 85.1(3) . . ?
O16 Yb3 O31 79.0(3) . . ?
O13 Yb3 O26 76.1(2) . . ?
O11 Yb3 O26 111.1(2) . . ?
O8 Yb3 O26 78.0(2) . . ?
O16 Yb3 O26 117.5(2) . . ?
O31 Yb3 O26 157.6(2) . . ?
O13 Yb3 O27 113.7(2) . . ?
O11 Yb3 O27 75.1(2) . . ?
O8 Yb3 O27 117.4(2) . . ?
O16 Yb3 O27 76.9(2) . . ?
O31 Yb3 O27 145.2(2) . . ?
O26 Yb3 O27 57.1(2) . . ?
O13 Yb3 P3 94.5(2) . . ?
O11 Yb3 P3 85.1(2) . . ?
O8 Yb3 P3 19.79(17) . . ?
O16 Yb3 P3 175.37(17) . . ?
O31 Yb3 P3 104.6(2) . . ?
O26 Yb3 P3 59.91(16) . . ?
O27 Yb3 P3 98.62(15) . . ?
O13 Yb3 P6 87.8(2) . . ?
O11 Yb3 P6 96.1(2) . . ?
O8 Yb3 P6 176.37(18) . . ?
O16 Yb3 P6 19.57(17) . . ?
O31 Yb3 P6 98.5(2) . . ?
O26 Yb3 P6 98.44(16) . . ?
O27 Yb3 P6 59.64(15) . . ?
P3 Yb3 P6 156.68(6) . . ?
O13 Yb3 P5 17.35(18) . . ?
O11 Yb3 P5 170.4(2) . . ?
O8 Yb3 P5 91.88(18) . . ?
O16 Yb3 P5 92.94(19) . . ?
O31 Yb3 P5 107.36(18) . . ?
O26 Yb3 P5 59.31(15) . . ?
O27 Yb3 P5 98.52(15) . . ?
P3 Yb3 P5 88.73(6) . . ?
P6 Yb3 P5 86.62(6) . . ?
O13 Yb3 P4 173.02(19) . . ?
O11 Yb3 P4 15.89(19) . . ?
O8 Yb3 P4 90.03(17) . . ?
O16 Yb3 P4 91.78(19) . . ?
O31 Yb3 P4 96.82(18) . . ?
O26 Yb3 P4 97.67(15) . . ?
O27 Yb3 P4 59.61(15) . . ?
P3 Yb3 P4 84.97(6) . . ?
P6 Yb3 P4 89.99(6) . . ?
P5 Yb3 P4 155.82(6) . . ?
O17 Yb4 O20 168.8(3) . . ?
O17 Yb4 O14 87.7(3) . . ?
O20 Yb4 O14 88.4(3) . . ?
O17 Yb4 O23 88.9(3) . . ?
O20 Yb4 O23 94.4(3) . . ?
O14 Yb4 O23 175.7(3) . . ?
O17 Yb4 O32' 89.5(8) . . ?
O20 Yb4 O32' 101.2(8) . . ?
O14 Yb4 O32' 91.8(8) . . ?
O23 Yb4 O32' 90.8(8) . . ?
O17 Yb4 O32 93.6(6) . . ?
O20 Yb4 O32 97.5(6) . . ?
O14 Yb4 O32 99.2(7) . . ?
O23 Yb4 O32 83.6(7) . . ?
O17 Yb4 O28 91.5(3) . . ?
O20 Yb4 O28 78.7(3) . . ?
O14 Yb4 O28 98.8(2) . . ?
O23 Yb4 O28 78.6(3) . . ?
O32' Yb4 O28 169.3(8) . . ?
O32 Yb4 O28 161.5(7) . . ?
O17 Yb4 C134 74.5(4) . . ?
O20 Yb4 C134 115.9(4) . . ?
O14 Yb4 C134 88.2(4) . . ?
O23 Yb4 C134 93.4(4) . . ?
O32' Yb4 C134 15.3(8) . . ?
O28 Yb4 C134 164.1(4) . . ?
O17 Yb4 P7 149.7(2) . . ?
O20 Yb4 P7 19.2(2) . . ?
O14 Yb4 P7 86.07(18) . . ?
O23 Yb4 P7 95.6(2) . . ?
O32' Yb4 P7 120.3(8) . . ?
O32 Yb4 P7 116.7(6) . . ?
O28 Yb4 P7 60.43(18) . . ?
C134 Yb4 P7 134.8(4) . . ?
O17 Yb4 P9 75.2(2) . . ?
O20 Yb4 P9 93.9(2) . . ?
O14 Yb4 P9 83.99(18) . . ?
O23 Yb4 P9 92.63(18) . . ?
O32' Yb4 P9 164.2(8) . . ?
O32 Yb4 P9 168.3(6) . . ?
O28 Yb4 P9 21.63(18) . . ?
C134 Yb4 P9 148.9(4) . . ?
P7 Yb4 P9 74.71(7) . . ?
O17 Yb4 P8 84.21(19) . . ?
O20 Yb4 P8 95.62(19) . . ?
O14 Yb4 P8 158.05(18) . . ?
O23 Yb4 P8 18.40(18) . . ?
O32' Yb4 P8 108.5(8) . . ?
O32 Yb4 P8 101.7(7) . . ?
O28 Yb4 P8 61.10(19) . . ?
C134 Yb4 P8 109.1(4) . . ?
P7 Yb4 P8 90.67(6) . . ?
P9 Yb4 P8 74.22(7) . . ?
O21 Yb5 O15 91.4(3) . . ?
O21 Yb5 O3 87.6(3) . . ?
O15 Yb5 O3 178.0(3) . . ?
O21 Yb5 O9 173.6(3) . . ?
O15 Yb5 O9 92.5(3) . . ?
O3 Yb5 O9 88.3(3) . . ?
O21 Yb5 O33 86.9(3) . . ?
O15 Yb5 O33 87.0(3) . . ?
O3 Yb5 O33 94.7(3) . . ?
O9 Yb5 O33 98.4(3) . . ?
O21 Yb5 O26 94.9(3) . . ?
O15 Yb5 O26 78.1(2) . . ?
O3 Yb5 O26 100.2(2) . . ?
O9 Yb5 O26 81.0(3) . . ?
O33 Yb5 O26 165.0(2) . . ?
O21 Yb5 P9 79.2(2) . . ?
O15 Yb5 P9 92.82(18) . . ?
O3 Yb5 P9 85.27(18) . . ?
O9 Yb5 P9 95.50(19) . . ?
O33 Yb5 P9 166.1(2) . . ?
O26 Yb5 P9 21.26(17) . . ?
O21 Yb5 P3 153.5(2) . . ?
O15 Yb5 P3 94.45(19) . . ?
O3 Yb5 P3 85.69(18) . . ?
O9 Yb5 P3 20.78(19) . . ?
O33 Yb5 P3 119.1(2) . . ?
O26 Yb5 P3 61.36(17) . . ?
P9 Yb5 P3 74.74(7) . . ?
O21 Yb5 P5 87.6(2) . . ?
O15 Yb5 P5 18.07(18) . . ?
O3 Yb5 P5 160.00(18) . . ?
O9 Yb5 P5 94.5(2) . . ?
O33 Yb5 P5 104.4(2) . . ?
O26 Yb5 P5 60.85(16) . . ?
P9 Yb5 P5 74.75(7) . . ?
P3 Yb5 P5 89.98(6) . . ?
O6 Yb6 O24 89.5(3) . . ?
O6 Yb6 O18 174.6(3) . . ?
O24 Yb6 O18 86.2(2) . . ?
O6 Yb6 O12 89.6(3) . . ?
O24 Yb6 O12 178.5(3) . . ?
O18 Yb6 O12 94.6(3) . . ?
O6 Yb6 O34 91.4(3) . . ?
O24 Yb6 O34 94.5(3) . . ?
O18 Yb6 O34 92.2(3) . . ?
O12 Yb6 O34 86.7(3) . . ?
O6 Yb6 O27 95.9(3) . . ?
O24 Yb6 O27 100.0(2) . . ?
O18 Yb6 O27 81.7(2) . . ?
O12 Yb6 O27 78.9(2) . . ?
O34 Yb6 O27 163.8(3) . . ?
O6 Yb6 P9 80.9(2) . . ?
O24 Yb6 P9 86.11(19) . . ?
O18 Yb6 P9 95.58(18) . . ?
O12 Yb6 P9 92.59(19) . . ?
O34 Yb6 P9 172.25(19) . . ?
O27 Yb6 P9 20.43(17) . . ?
O6 Yb6 P6 155.1(2) . . ?
O24 Yb6 P6 84.64(18) . . ?
O18 Yb6 P6 20.97(17) . . ?
O12 Yb6 P6 95.70(19) . . ?
O34 Yb6 P6 113.14(19) . . ?
O27 Yb6 P6 61.57(16) . . ?
P9 Yb6 P6 74.61(7) . . ?
O6 Yb6 P4 85.8(2) . . ?
O24 Yb6 P4 160.35(19) . . ?
O18 Yb6 P4 97.20(19) . . ?
O12 Yb6 P4 18.30(19) . . ?
O34 Yb6 P4 104.68(19) . . ?
O27 Yb6 P4 61.65(16) . . ?
P9 Yb6 P4 74.32(7) . . ?
P6 Yb6 P4 91.66(6) . . ?
O1 P1 O3 112.5(4) . . ?
O1 P1 O2 112.6(4) . . ?
O3 P1 O2 111.1(4) . . ?
O1 P1 C1 105.0(4) . . ?
O3 P1 C1 106.2(4) . . ?
O2 P1 C1 109.1(4) . . ?
O1 P1 Yb2 100.5(3) . . ?
O3 P1 Yb2 95.7(3) . . ?
O2 P1 Yb2 27.3(2) . . ?
C1 P1 Yb2 136.4(3) . . ?
O1 P1 Yb1 23.7(2) . . ?
O3 P1 Yb1 99.2(3) . . ?
O2 P1 Yb1 101.9(3) . . ?
C1 P1 Yb1 128.5(3) . . ?
Yb2 P1 Yb1 82.61(6) . . ?
O4 P2 O6 111.7(4) . . ?
O4 P2 O5 111.6(4) . . ?
O6 P2 O5 112.4(4) . . ?
O4 P2 C15 110.4(4) . . ?
O6 P2 C15 105.2(4) . . ?
O5 P2 C15 105.1(4) . . ?
O4 P2 Yb2 100.9(3) . . ?
O6 P2 Yb2 96.0(3) . . ?
O5 P2 Yb2 26.9(3) . . ?
C15 P2 Yb2 131.5(3) . . ?
O4 P2 Yb1 27.2(3) . . ?
O6 P2 Yb1 93.8(3) . . ?
O5 P2 Yb1 102.7(3) . . ?
C15 P2 Yb1 136.8(4) . . ?
Yb2 P2 Yb1 82.95(6) . . ?
O7 P3 O8 111.1(4) . . ?
O7 P3 O9 112.3(4) . . ?
O8 P3 O9 112.2(4) . . ?
O7 P3 C29 105.1(4) . . ?
O8 P3 C29 110.9(4) . . ?
O9 P3 C29 104.9(4) . . ?
O7 P3 Yb5 91.6(3) . . ?
O8 P3 Yb5 101.6(3) . . ?
O9 P3 Yb5 30.8(3) . . ?
C29 P3 Yb5 134.3(3) . . ?
O7 P3 Yb3 90.0(3) . . ?
O8 P3 Yb3 30.0(3) . . ?
O9 P3 Yb3 103.7(3) . . ?
C29 P3 Yb3 139.3(4) . . ?
Yb5 P3 Yb3 81.38(6) . . ?
O12 P4 O11 111.1(4) . . ?
O12 P4 O10 112.6(4) . . ?
O11 P4 O10 113.1(4) . . ?
O12 P4 C43 107.4(4) . . ?
O11 P4 C43 103.7(4) . . ?
O10 P4 C43 108.3(4) . . ?
O12 P4 Yb6 27.3(3) . . ?
O11 P4 Yb6 98.0(3) . . ?
O10 P4 Yb6 98.5(3) . . ?
C43 P4 Yb6 134.8(4) . . ?
O12 P4 Yb3 98.5(3) . . ?
O11 P4 Yb3 23.4(3) . . ?
O10 P4 Yb3 102.7(3) . . ?
C43 P4 Yb3 127.0(3) . . ?
Yb6 P4 Yb3 78.96(5) . . ?
O15 P5 O14 110.9(4) . . ?
O15 P5 O13 112.7(4) . . ?
O14 P5 O13 112.1(4) . . ?
O15 P5 C57 107.5(4) . . ?
O14 P5 C57 106.5(4) . . ?
O13 P5 C57 106.8(4) . . ?
O15 P5 Yb5 26.5(2) . . ?
O14 P5 Yb5 97.0(3) . . ?
O13 P5 Yb5 99.8(3) . . ?
C57 P5 Yb5 133.9(4) . . ?
O15 P5 Yb3 99.6(3) . . ?
O14 P5 Yb3 99.6(3) . . ?
O13 P5 Yb3 25.2(2) . . ?
C57 P5 Yb3 132.0(3) . . ?
Yb5 P5 Yb3 79.87(5) . . ?
O16 P6 O17 111.2(4) . . ?
O16 P6 O18 110.4(4) . . ?
O17 P6 O18 112.9(4) . . ?
O16 P6 C71 110.2(5) . . ?
O17 P6 C71 103.7(4) . . ?
O18 P6 C71 108.2(4) . . ?
O16 P6 Yb6 99.3(3) . . ?
O17 P6 Yb6 92.1(3) . . ?
O18 P6 Yb6 31.2(3) . . ?
C71 P6 Yb6 138.0(4) . . ?
O16 P6 Yb3 29.9(3) . . ?
O17 P6 Yb3 88.4(3) . . ?
O18 P6 Yb3 104.4(3) . . ?
C71 P6 Yb3 136.9(4) . . ?
Yb6 P6 Yb3 81.09(5) . . ?
O19 P7 O21 110.6(4) . . ?
O19 P7 O20 111.4(4) . . ?
O21 P7 O20 113.8(4) . . ?
O19 P7 C85 111.8(4) . . ?
O21 P7 C85 104.1(4) . . ?
O20 P7 C85 104.7(4) . . ?
O19 P7 Yb4 102.2(3) . . ?
O21 P7 Yb4 95.0(3) . . ?
O20 P7 Yb4 27.8(3) . . ?
C85 P7 Yb4 131.2(3) . . ?
O19 P7 Yb1 31.0(3) . . ?
O21 P7 Yb1 89.1(3) . . ?
O20 P7 Yb1 102.6(3) . . ?
C85 P7 Yb1 141.2(3) . . ?
Yb4 P7 Yb1 82.26(6) . . ?
O22 P8 O24 112.8(4) . . ?
O22 P8 O23 111.5(4) . . ?
O24 P8 O23 111.6(4) . . ?
O22 P8 C99 103.2(4) . . ?
O24 P8 C99 108.8(4) . . ?
O23 P8 C99 108.4(5) . . ?
O22 P8 Yb4 98.1(3) . . ?
O24 P8 Yb4 98.0(3) . . ?
O23 P8 Yb4 27.1(3) . . ?
C99 P8 Yb4 135.4(4) . . ?
O22 P8 Yb1 22.6(3) . . ?
O24 P8 Yb1 101.6(3) . . ?
O23 P8 Yb1 100.0(3) . . ?
C99 P8 Yb1 125.9(3) . . ?
Yb4 P8 Yb1 80.23(6) . . ?
O27 P9 O26 106.8(4) . . ?
O27 P9 O28 112.9(4) . . ?
O26 P9 O28 110.9(4) . . ?
O27 P9 O25 111.4(4) . . ?
O26 P9 O25 111.5(4) . . ?
O28 P9 O25 103.4(5) . . ?
O27 P9 Yb6 33.3(3) . . ?
O26 P9 Yb6 140.1(3) . . ?
O28 P9 Yb6 92.9(3) . . ?
O25 P9 Yb6 92.4(3) . . ?
O27 P9 Yb5 141.1(3) . . ?
O26 P9 Yb5 34.4(3) . . ?
O28 P9 Yb5 91.0(3) . . ?
O25 P9 Yb5 90.7(3) . . ?
Yb6 P9 Yb5 174.39(9) . . ?
O27 P9 Yb4 92.7(3) . . ?
O26 P9 Yb4 91.0(3) . . ?
O28 P9 Yb4 35.6(3) . . ?
O25 P9 Yb4 139.1(3) . . ?
Yb6 P9 Yb4 90.80(7) . . ?
Yb5 P9 Yb4 89.96(7) . . ?
O27 P9 Yb2 92.3(3) . . ?
O26 P9 Yb2 92.5(3) . . ?
O28 P9 Yb2 137.3(3) . . ?
O25 P9 Yb2 33.9(3) . . ?
Yb6 P9 Yb2 90.56(7) . . ?
Yb5 P9 Yb2 89.37(7) . . ?
Yb4 P9 Yb2 172.88(9) . . ?
P1 O1 Yb1 140.1(4) . . ?
P1 O2 Yb2 133.9(4) . . ?
P1 O3 Yb5 149.7(4) . . ?
P2 O4 Yb1 134.7(4) . . ?
P2 O5 Yb2 134.5(5) . . ?
P2 O6 Yb6 158.2(5) . . ?
P3 O7 Yb2 168.6(5) . . ?
P3 O8 Yb3 130.3(4) . . ?
P3 O9 Yb5 128.4(4) . . ?
P4 O10 Yb2 147.1(4) . . ?
P4 O11 Yb3 140.7(4) . . ?
P4 O12 Yb6 134.4(4) . . ?
P5 O13 Yb3 137.5(4) . . ?
P5 O14 Yb4 150.1(4) . . ?
P5 O15 Yb5 135.5(4) . . ?
P6 O16 Yb3 130.6(4) . . ?
P6 O17 Yb4 168.9(5) . . ?
P6 O18 Yb6 127.9(4) . . ?
P7 O19 Yb1 128.7(4) . . ?
P7 O20 Yb4 133.0(4) . . ?
P7 O21 Yb5 163.1(5) . . ?
P8 O22 Yb1 142.0(4) . . ?
P8 O23 Yb4 134.5(4) . . ?
P8 O24 Yb6 147.2(4) . . ?
P9 O25 Yb2 125.4(5) . . ?
P9 O25 Yb1 98.3(4) . . ?
Yb2 O25 Yb1 136.3(3) . . ?
P9 O26 Yb5 124.4(4) . . ?
P9 O26 Yb3 98.4(3) . . ?
Yb5 O26 Yb3 137.1(3) . . ?
P9 O27 Yb6 126.3(4) . . ?
P9 O27 Yb3 97.7(3) . . ?
Yb6 O27 Yb3 136.0(3) . . ?
P9 O28 Yb4 122.7(4) . . ?
P9 O28 Yb1 101.8(4) . . ?
Yb4 O28 Yb1 135.5(3) . . ?
C113 O29 Yb1 127.0(9) . . ?
C116 O30 Yb2 146(3) . . ?
N2 C116 O30 132(3) . . ?
N2 C116 H11R 112.8 . . ?
O30 C116 H11R 115.3 . . ?
C116 N2 C117 121(2) . . ?
C116 N2 C118 128(2) . . ?
C117 N2 C118 111(2) . . ?
N2 C117 H11A 109.5 . . ?
N2 C117 H11B 109.5 . . ?
H11A C117 H11B 109.5 . . ?
N2 C117 H11C 109.5 . . ?
H11A C117 H11C 109.5 . . ?
H11B C117 H11C 109.5 . . ?
N2 C118 H11D 109.5 . . ?
N2 C118 H11E 109.5 . . ?
H11D C118 H11E 109.5 . . ?
N2 C118 H11F 109.5 . . ?
H11D C118 H11F 109.5 . . ?
H11E C118 H11F 109.5 . . ?
C131 O30' Yb2 121(2) . . ?
C131 O30' H13Q 44.9 . . ?
Yb2 O30' H13Q 159.8 . . ?
N2' C131 O30' 122(3) . . ?
N2' C131 Yb2 156(2) . . ?
O30' C131 Yb2 37.7(14) . . ?
N2' C131 H13Q 63.2 . . ?
O30' C131 H13Q 59.3 . . ?
Yb2 C131 H13Q 95.4 . . ?
C131 N2' C132 130(3) . . ?
C131 N2' C133 119(4) . . ?
C132 N2' C133 111(2) . . ?
C131 N2' H13Q 45.5 . . ?
C132 N2' H13Q 84.5 . . ?
C133 N2' H13Q 163.1 . . ?
N2' C132 H13A 109.5 . . ?
N2' C132 H13B 109.5 . . ?
H13A C132 H13B 109.5 . . ?
N2' C132 H13C 109.5 . . ?
H13A C132 H13C 109.5 . . ?
H13B C132 H13C 109.5 . . ?
N2' C133 H13D 109.5 . . ?
N2' C133 H13E 109.5 . . ?
H13D C133 H13E 109.5 . . ?
N2' C133 H13F 109.5 . . ?
H13D C133 H13F 109.5 . . ?
H13E C133 H13F 109.5 . . ?
C119 O31 Yb3 129.9(7) . . ?
C122 O32 Yb4 169(3) . . ?
O32 C122 N4 136(4) . . ?
O32 C122 H12Y 117.3 . . ?
N4 C122 H12Y 106.8 . . ?
C122 N4 C123 128(3) . . ?
C122 N4 C124 113(3) . . ?
C123 N4 C124 119(2) . . ?
N4 C123 H12A 109.5 . . ?
N4 C123 H12B 109.5 . . ?
H12A C123 H12B 109.5 . . ?
N4 C123 H12C 109.5 . . ?
H12A C123 H12C 109.5 . . ?
H12B C123 H12C 109.5 . . ?
N4 C124 H12D 109.5 . . ?
N4 C124 H12E 109.5 . . ?
H12D C124 H12E 109.5 . . ?
N4 C124 H12F 109.5 . . ?
H12D C124 H12F 109.5 . . ?
H12E C124 H12F 109.5 . . ?
C134 O32' Yb4 133(2) . . ?
O32' C134 N4' 131(2) . . ?
O32' C134 Yb4 31.7(14) . . ?
N4' C134 Yb4 158.3(16) . . ?
O32' C134 H13R 116.9 . . ?
N4' C134 H13R 111.7 . . ?
Yb4 C134 H13R 88.5 . . ?
C134 N4' C136 123(2) . . ?
C134 N4' C135 118(2) . . ?
C136 N4' C135 119(2) . . ?
N4' C135 H13G 109.5 . . ?
N4' C135 H13H 109.5 . . ?
H13G C135 H13H 109.5 . . ?
N4' C135 H13I 109.5 . . ?
H13G C135 H13I 109.5 . . ?
H13H C135 H13I 109.5 . . ?
N4' C136 H13J 109.5 . . ?
N4' C136 H13K 109.5 . . ?
H13J C136 H13K 109.5 . . ?
N4' C136 H13L 109.5 . . ?
H13J C136 H13L 109.5 . . ?
H13K C136 H13L 109.5 . . ?
C125 O33 Yb5 131.8(7) . . ?
C128 O34 Yb6 154.0(7) . . ?
C113 N1 C115 121.4(14) . . ?
C113 N1 C114 122.5(16) . . ?
C115 N1 C114 115.4(15) . . ?
C119 N3 C120 121.0(12) . . ?
C119 N3 C121 120.7(10) . . ?
C120 N3 C121 118.2(11) . . ?
C125 N5 C127 122.0(10) . . ?
C125 N5 C126 121.3(11) . . ?
C127 N5 C126 116.7(10) . . ?
C128 N6 C130 120.5(10) . . ?
C128 N6 C129 121.3(10) . . ?
C130 N6 C129 118.2(10) . . ?
C14 C1 C2 120.2(9) . . ?
C14 C1 P1 116.1(7) . . ?
C2 C1 P1 123.8(8) . . ?
C3 C2 C1 125.2(9) . . ?
C3 C2 C7 116.9(9) . . ?
C1 C2 C7 117.9(9) . . ?
C4 C3 C2 120.3(11) . . ?
C4 C3 H3A 119.8 . . ?
C2 C3 H3A 119.8 . . ?
C3 C4 C5 123.5(12) . . ?
C3 C4 H4A 118.2 . . ?
C5 C4 H4A 118.2 . . ?
C6 C5 C4 117.9(11) . . ?
C6 C5 H5A 121.1 . . ?
C4 C5 H5A 121.1 . . ?
C5 C6 C7 122.5(11) . . ?
C5 C6 H6A 118.7 . . ?
C7 C6 H6A 118.7 . . ?
C8 C7 C6 121.1(10) . . ?
C8 C7 C2 120.1(9) . . ?
C6 C7 C2 118.7(10) . . ?
C7 C8 C9 122.8(10) . . ?
C7 C8 H8A 118.6 . . ?
C9 C8 H8A 118.6 . . ?
C8 C9 C10 120.9(10) . . ?
C8 C9 C14 118.7(10) . . ?
C10 C9 C14 120.3(10) . . ?
C11 C10 C9 122.0(10) . . ?
C11 C10 H10A 119.0 . . ?
C9 C10 H10A 119.0 . . ?
C10 C11 C12 119.5(11) . . ?
C10 C11 H11G 120.2 . . ?
C12 C11 H11G 120.2 . . ?
C13 C12 C11 119.9(11) . . ?
C13 C12 H12G 120.1 . . ?
C11 C12 H12G 120.1 . . ?
C12 C13 C14 122.4(10) . . ?
C12 C13 H13M 118.8 . . ?
C14 C13 H13M 118.8 . . ?
C1 C14 C13 123.9(9) . . ?
C1 C14 C9 120.3(9) . . ?
C13 C14 C9 115.8(9) . . ?
C16 C15 C28 118.6(9) . . ?
C16 C15 P2 117.6(7) . . ?
C28 C15 P2 123.7(8) . . ?
C15 C16 C17 123.7(10) . . ?
C15 C16 C21 120.4(10) . . ?
C17 C16 C21 116.0(10) . . ?
C18 C17 C16 119.9(12) . . ?
C18 C17 H17A 120.1 . . ?
C16 C17 H17A 120.1 . . ?
C17 C18 C19 123.6(14) . . ?
C17 C18 H18A 118.2 . . ?
C19 C18 H18A 118.2 . . ?
C20 C19 C18 118.3(14) . . ?
C20 C19 H19A 120.8 . . ?
C18 C19 H19A 120.8 . . ?
C19 C20 C21 122.5(13) . . ?
C19 C20 H20A 118.7 . . ?
C21 C20 H20A 118.7 . . ?
C22 C21 C20 122.6(12) . . ?
C22 C21 C16 117.7(11) . . ?
C20 C21 C16 119.7(12) . . ?
C23 C22 C21 124.2(11) . . ?
C23 C22 H22A 117.9 . . ?
C21 C22 H22A 117.9 . . ?
C22 C23 C24 121.5(12) . . ?
C22 C23 C28 118.5(11) . . ?
C24 C23 C28 119.9(12) . . ?
C25 C24 C23 122.1(12) . . ?
C25 C24 H24A 118.9 . . ?
C23 C24 H24A 118.9 . . ?
C24 C25 C26 118.5(12) . . ?
C24 C25 H25A 120.8 . . ?
C26 C25 H25A 120.8 . . ?
C27 C26 C25 122.9(14) . . ?
C27 C26 H26A 118.6 . . ?
C25 C26 H26A 118.6 . . ?
C26 C27 C28 121.2(11) . . ?
C26 C27 H27A 119.4 . . ?
C28 C27 H27A 119.4 . . ?
C15 C28 C27 124.5(9) . . ?
C15 C28 C23 120.4(10) . . ?
C27 C28 C23 115.1(10) . . ?
C42 C29 C30 119.0(10) . . ?
C42 C29 P3 117.6(8) . . ?
C30 C29 P3 123.3(8) . . ?
C29 C30 C31 124.3(10) . . ?
C29 C30 C35 119.1(10) . . ?
C31 C30 C35 116.6(10) . . ?
C32 C31 C30 121.1(11) . . ?
C32 C31 H31A 119.4 . . ?
C30 C31 H31A 119.4 . . ?
C31 C32 C33 122.1(13) . . ?
C31 C32 H32A 118.9 . . ?
C33 C32 H32A 118.9 . . ?
C34 C33 C32 119.5(12) . . ?
C34 C33 H33A 120.3 . . ?
C32 C33 H33A 120.3 . . ?
C33 C34 C35 121.5(12) . . ?
C33 C34 H34A 119.3 . . ?
C35 C34 H34A 119.3 . . ?
C36 C35 C34 121.5(11) . . ?
C36 C35 C30 119.3(11) . . ?
C34 C35 C30 119.1(12) . . ?
C35 C36 C37 122.4(10) . . ?
C35 C36 H36A 118.8 . . ?
C37 C36 H36A 118.8 . . ?
C36 C37 C42 119.0(11) . . ?
C36 C37 C38 121.1(11) . . ?
C42 C37 C38 119.9(12) . . ?
C39 C38 C37 121.5(12) . . ?
C39 C38 H38A 119.2 . . ?
C37 C38 H38A 119.2 . . ?
C38 C39 C40 119.1(13) . . ?
C38 C39 H39A 120.5 . . ?
C40 C39 H39A 120.5 . . ?
C41 C40 C39 121.9(13) . . ?
C41 C40 H40A 119.1 . . ?
C39 C40 H40A 119.1 . . ?
C40 C41 C42 119.9(11) . . ?
C40 C41 H41A 120.1 . . ?
C42 C41 H41A 120.1 . . ?
C37 C42 C29 120.6(10) . . ?
C37 C42 C41 117.7(10) . . ?
C29 C42 C41 121.6(9) . . ?
C56 C43 C44 117.8(9) . . ?
C56 C43 P4 123.8(8) . . ?
C44 C43 P4 118.3(7) . . ?
C43 C44 C49 120.7(10) . . ?
C43 C44 C45 122.8(9) . . ?
C49 C44 C45 116.5(10) . . ?
C46 C45 C44 121.0(11) . . ?
C46 C45 H45A 119.5 . . ?
C44 C45 H45A 119.5 . . ?
C45 C46 C47 120.9(13) . . ?
C45 C46 H46A 119.5 . . ?
C47 C46 H46A 119.5 . . ?
C48 C47 C46 119.4(12) . . ?
C48 C47 H47A 120.3 . . ?
C46 C47 H47A 120.3 . . ?
C47 C48 C49 121.0(12) . . ?
C47 C48 H48A 119.5 . . ?
C49 C48 H48A 119.5 . . ?
C50 C49 C48 120.2(11) . . ?
C50 C49 C44 118.7(11) . . ?
C48 C49 C44 121.1(12) . . ?
C51 C50 C49 121.8(11) . . ?
C51 C50 H50A 119.1 . . ?
C49 C50 H50A 119.1 . . ?
C50 C51 C56 120.2(11) . . ?
C50 C51 C52 120.8(12) . . ?
C56 C51 C52 118.9(13) . . ?
C53 C52 C51 120.7(14) . . ?
C53 C52 H52A 119.6 . . ?
C51 C52 H52A 119.6 . . ?
C52 C53 C54 120.4(15) . . ?
C52 C53 H53A 119.8 . . ?
C54 C53 H53A 119.8 . . ?
C53 C54 C55 122.1(16) . . ?
C53 C54 H54A 119.0 . . ?
C55 C54 H54A 119.0 . . ?
C54 C55 C56 120.4(13) . . ?
C54 C55 H55A 119.8 . . ?
C56 C55 H55A 119.8 . . ?
C55 C56 C43 122.8(10) . . ?
C55 C56 C51 117.2(11) . . ?
C43 C56 C51 120.0(11) . . ?
C58 C57 C70 118.9(9) . . ?
C58 C57 P5 124.6(8) . . ?
C70 C57 P5 116.5(8) . . ?
C59 C58 C57 124.6(10) . . ?
C59 C58 C63 115.9(11) . . ?
C57 C58 C63 119.5(12) . . ?
C60 C59 C58 121.9(14) . . ?
C60 C59 H59A 119.0 . . ?
C58 C59 H59A 119.0 . . ?
C59 C60 C61 121.1(16) . . ?
C59 C60 H60A 119.4 . . ?
C61 C60 H60A 119.4 . . ?
C62 C61 C60 119.4(14) . . ?
C62 C61 H61A 120.3 . . ?
C60 C61 H61A 120.3 . . ?
C61 C62 C63 121.5(14) . . ?
C61 C62 H62A 119.2 . . ?
C63 C62 H62A 119.2 . . ?
C64 C63 C58 120.1(12) . . ?
C64 C63 C62 120.1(13) . . ?
C58 C63 C62 119.9(15) . . ?
C63 C64 C65 122.2(11) . . ?
C63 C64 H64A 118.9 . . ?
C65 C64 H64A 118.9 . . ?
C64 C65 C66 121.6(13) . . ?
C64 C65 C70 118.5(12) . . ?
C66 C65 C70 119.9(14) . . ?
C67 C66 C65 121.0(13) . . ?
C67 C66 H66A 119.5 . . ?
C65 C66 H66A 119.5 . . ?
C66 C67 C68 119.8(14) . . ?
C66 C67 H67A 120.1 . . ?
C68 C67 H67A 120.1 . . ?
C69 C68 C67 121.6(15) . . ?
C69 C68 H68A 119.2 . . ?
C67 C68 H68A 119.2 . . ?
C68 C69 C70 121.3(11) . . ?
C68 C69 H69A 119.3 . . ?
C70 C69 H69A 119.3 . . ?
C57 C70 C69 123.5(9) . . ?
C57 C70 C65 120.2(11) . . ?
C69 C70 C65 116.3(11) . . ?
C72 C71 C84 118.8(10) . . ?
C72 C71 P6 124.9(9) . . ?
C84 C71 P6 116.1(8) . . ?
C71 C72 C73 123.2(10) . . ?
C71 C72 C77 120.0(11) . . ?
C73 C72 C77 116.6(10) . . ?
C74 C73 C72 121.2(11) . . ?
C74 C73 H73A 119.4 . . ?
C72 C73 H73A 119.4 . . ?
C73 C74 C75 121.8(13) . . ?
C73 C74 H74A 119.1 . . ?
C75 C74 H74A 119.1 . . ?
C76 C75 C74 119.0(12) . . ?
C76 C75 H75A 120.5 . . ?
C74 C75 H75A 120.5 . . ?
C75 C76 C77 122.3(11) . . ?
C75 C76 H76A 118.9 . . ?
C77 C76 H76A 118.9 . . ?
C78 C77 C76 121.5(11) . . ?
C78 C77 C72 119.4(11) . . ?
C76 C77 C72 119.0(12) . . ?
C77 C78 C79 123.3(11) . . ?
C77 C78 H78A 118.4 . . ?
C79 C78 H78A 118.4 . . ?
C78 C79 C80 121.5(11) . . ?
C78 C79 C84 118.9(11) . . ?
C80 C79 C84 119.5(12) . . ?
C81 C80 C79 120.6(12) . . ?
C81 C80 H80A 119.7 . . ?
C79 C80 H80A 119.7 . . ?
C80 C81 C82 120.6(12) . . ?
C80 C81 H81A 119.7 . . ?
C82 C81 H81A 119.7 . . ?
C83 C82 C81 121.5(13) . . ?
C83 C82 H82A 119.3 . . ?
C81 C82 H82A 119.3 . . ?
C82 C83 C84 120.7(11) . . ?
C82 C83 H83A 119.6 . . ?
C84 C83 H83A 119.6 . . ?
C83 C84 C71 123.4(10) . . ?
C83 C84 C79 117.1(10) . . ?
C71 C84 C79 119.5(10) . . ?
C94 C85 C86 119.0(9) . . ?
C94 C85 P7 124.3(8) . . ?
C86 C85 P7 116.5(7) . . ?
C91 C86 C85 120.8(10) . . ?
C91 C86 C87 116.3(10) . . ?
C85 C86 C87 122.9(9) . . ?
C88 C87 C86 122.0(10) . . ?
C88 C87 H87A 119.0 . . ?
C86 C87 H87A 119.0 . . ?
C87 C88 C89 121.0(12) . . ?
C87 C88 H88A 119.5 . . ?
C89 C88 H88A 119.5 . . ?
C90 C89 C88 119.5(12) . . ?
C90 C89 H89A 120.2 . . ?
C88 C89 H89A 120.2 . . ?
C89 C90 C91 121.3(11) . . ?
C89 C90 H90A 119.3 . . ?
C91 C90 H90A 119.3 . . ?
C92 C91 C86 118.9(10) . . ?
C92 C91 C90 121.2(11) . . ?
C86 C91 C90 119.9(11) . . ?
C93 C92 C91 122.0(10) . . ?
C93 C92 H92A 119.0 . . ?
C91 C92 H92A 119.0 . . ?
C92 C93 C98 120.6(11) . . ?
C92 C93 C94 120.2(10) . . ?
C98 C93 C94 119.2(11) . . ?
C95 C94 C85 124.6(10) . . ?
C95 C94 C93 116.2(10) . . ?
C85 C94 C93 119.2(10) . . ?
C96 C95 C94 122.2(11) . . ?
C96 C95 H95A 118.9 . . ?
C94 C95 H95A 118.9 . . ?
C95 C96 C97 121.5(13) . . ?
C95 C96 H96A 119.2 . . ?
C97 C96 H96A 119.2 . . ?
C98 C97 C96 119.1(11) . . ?
C98 C97 H97A 120.5 . . ?
C96 C97 H97A 120.5 . . ?
C97 C98 C93 121.8(12) . . ?
C97 C98 H98A 119.1 . . ?
C93 C98 H98A 119.1 . . ?
C100 C99 C112 118.4(10) . . ?
C100 C99 P8 116.4(8) . . ?
C112 C99 P8 124.7(9) . . ?
C101 C100 C99 123.5(10) . . ?
C101 C100 C105 116.1(11) . . ?
C99 C100 C105 120.3(12) . . ?
C102 C101 C100 122.1(11) . . ?
C102 C101 H10B 119.0 . . ?
C100 C101 H10B 119.0 . . ?
C101 C102 C103 119.6(14) . . ?
C101 C102 H10C 120.2 . . ?
C103 C102 H10C 120.2 . . ?
C104 C103 C102 120.8(13) . . ?
C104 C103 H10D 119.6 . . ?
C102 C103 H10D 119.6 . . ?
C103 C104 C105 121.3(13) . . ?
C103 C104 H10E 119.4 . . ?
C105 C104 H10E 119.4 . . ?
C106 C105 C104 121.7(13) . . ?
C106 C105 C100 118.3(13) . . ?
C104 C105 C100 120.0(14) . . ?
C107 C106 C105 123.5(13) . . ?
C107 C106 H10F 118.3 . . ?
C105 C106 H10F 118.3 . . ?
C106 C107 C108 121.9(15) . . ?
C106 C107 C112 119.4(14) . . ?
C108 C107 C112 118.6(17) . . ?
C109 C108 C107 124.4(17) . . ?
C109 C108 H10G 117.8 . . ?
C107 C108 H10G 117.8 . . ?
C108 C109 C110 116.9(16) . . ?
C108 C109 H10H 121.6 . . ?
C110 C109 H10H 121.6 . . ?
C109 C110 C111 122.8(19) . . ?
C109 C110 H11H 118.6 . . ?
C111 C110 H11H 118.6 . . ?
C110 C111 C112 120.9(15) . . ?
C110 C111 H11I 119.5 . . ?
C112 C111 H11I 119.5 . . ?
C111 C112 C99 123.8(11) . . ?
C111 C112 C107 116.3(13) . . ?
C99 C112 C107 119.8(13) . . ?
O29 C113 N1 124.4(14) . . ?
O29 C113 Yb1 35.0(6) . . ?
N1 C113 Yb1 154.9(11) . . ?
O29 C113 H11J 117.8 . . ?
N1 C113 H11J 117.8 . . ?
Yb1 C113 H11J 84.7 . . ?
N1 C114 H11K 109.5 . . ?
N1 C114 H11L 109.5 . . ?
H11K C114 H11L 109.5 . . ?
N1 C114 H11M 109.5 . . ?
H11K C114 H11M 109.5 . . ?
H11L C114 H11M 109.5 . . ?
N1 C115 H11N 109.5 . . ?
N1 C115 H11O 109.5 . . ?
H11N C115 H11O 109.5 . . ?
N1 C115 H11P 109.5 . . ?
H11N C115 H11P 109.5 . . ?
H11O C115 H11P 109.5 . . ?
O31 C119 N3 125.2(12) . . ?
O31 C119 H11Q 117.4 . . ?
N3 C119 H11Q 117.4 . . ?
N3 C120 H12H 109.5 . . ?
N3 C120 H12I 109.5 . . ?
H12H C120 H12I 109.5 . . ?
N3 C120 H12J 109.5 . . ?
H12H C120 H12J 109.5 . . ?
H12I C120 H12J 109.5 . . ?
N3 C121 H12K 109.5 . . ?
N3 C121 H12L 109.5 . . ?
H12K C121 H12L 109.5 . . ?
N3 C121 H12M 109.5 . . ?
H12K C121 H12M 109.5 . . ?
H12L C121 H12M 109.5 . . ?
O33 C125 N5 123.9(11) . . ?
O33 C125 H12N 118.1 . . ?
N5 C125 H12N 118.1 . . ?
N5 C126 H12O 109.5 . . ?
N5 C126 H12P 109.5 . . ?
H12O C126 H12P 109.5 . . ?
N5 C126 H12Q 109.5 . . ?
H12O C126 H12Q 109.5 . . ?
H12P C126 H12Q 109.5 . . ?
N5 C127 H12R 109.5 . . ?
N5 C127 H12S 109.5 . . ?
H12R C127 H12S 109.5 . . ?
N5 C127 H12T 109.5 . . ?
H12R C127 H12T 109.5 . . ?
H12S C127 H12T 109.5 . . ?
O34 C128 N6 125.0(11) . . ?
O34 C128 H12U 117.5 . . ?
N6 C128 H12U 117.5 . . ?
N6 C129 H12V 109.5 . . ?
N6 C129 H12W 109.5 . . ?
H12V C129 H12W 109.5 . . ?
N6 C129 H12X 109.5 . . ?
H12V C129 H12X 109.5 . . ?
H12W C129 H12X 109.5 . . ?
N6 C130 H13N 109.5 . . ?
N6 C130 H13O 109.5 . . ?
H13N C130 H13O 109.5 . . ?
N6 C130 H13P 109.5 . . ?
H13N C130 H13P 109.5 . . ?
H13O C130 H13P 109.5 . . ?

_refine_diff_density_max         8.002
_refine_diff_density_min         -6.075
_refine_diff_density_rms         0.191



