# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# 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 1979973'
loop_
_audit_author_name
_audit_author_address
'Guo Peng'
;Nanjing Tech University
China
;
_audit_update_record             
;
2020-01-26 deposited with the CCDC.	2020-03-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C83 H76 N10 O17 P3 Tb2, 2(Cl O4), N O3, 3(C H4 O)'
_chemical_formula_sum            'C86 H88 Cl2 N11 O31 P3 Tb2'
_chemical_formula_weight         2253.32

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.1608(6)
_cell_length_b                   25.5433(13)
_cell_length_c                   28.7541(12)
_cell_angle_alpha                90
_cell_angle_beta                 99.6190(10)
_cell_angle_gamma                90
_cell_volume                     9530.4(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9952
_cell_measurement_theta_min      2.87
_cell_measurement_theta_max      25.34

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_F_000             4552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    1.664
_shelx_estimated_absorpt_T_min   0.671
_shelx_estimated_absorpt_T_max   0.721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6630
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54480
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.861
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_full        25.024
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             16551
_reflns_number_gt                12468
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0723P)²+3.9361P] 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         16551
_refine_ls_number_parameters     1316
_refine_ls_number_restraints     288
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0455
_refine_ls_wR_factor_ref         0.1240
_refine_ls_wR_factor_gt          0.1088
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.3109(5) 0.1369(3) 0.2881(2) 0.0340(16) Uani 1 1 d . . . . .
C2 C 1.3517(6) 0.1013(3) 0.3226(2) 0.0400(18) Uani 1 1 d . . . . .
H2A H 1.3703 0.0670 0.3146 0.048 Uiso 1 1 calc R U . . .
C3 C 1.3644(7) 0.1176(3) 0.3692(3) 0.052(2) Uani 1 1 d . . . . .
H3A H 1.3914 0.0937 0.3934 0.062 Uiso 1 1 calc R U . . .
C4 C 1.3395(7) 0.1668(3) 0.3814(3) 0.053(2) Uani 1 1 d . . . . .
H4A H 1.3495 0.1773 0.4135 0.063 Uiso 1 1 calc R U . . .
C5 C 1.2989(6) 0.2016(3) 0.3455(3) 0.047(2) Uani 1 1 d . . . . .
H5A H 1.2807 0.2361 0.3533 0.056 Uiso 1 1 calc R U . . .
C6 C 1.2851(5) 0.1865(3) 0.2992(3) 0.0366(17) Uani 1 1 d . . . . .
H6A H 1.2578 0.2104 0.2750 0.044 Uiso 1 1 calc R U . . .
C7 C 1.2675(5) 0.0672(2) 0.1401(2) 0.0295(15) Uani 1 1 d . . . . .
C8 C 1.2468(7) 0.0643(3) 0.0916(3) 0.059(2) Uani 1 1 d . . . . .
H8A H 1.2667 0.0921 0.0730 0.071 Uiso 1 1 calc R U . . .
C9 C 1.1965(8) 0.0205(4) 0.0699(3) 0.078(3) Uani 1 1 d . . . . .
H9A H 1.1812 0.0185 0.0365 0.093 Uiso 1 1 calc R U . . .
C10 C 1.1692(7) -0.0198(4) 0.0966(4) 0.066(3) Uani 1 1 d . . . . .
H10A H 1.1356 -0.0499 0.0818 0.079 Uiso 1 1 calc R U . . .
C11 C 1.1901(7) -0.0166(3) 0.1444(3) 0.057(2) Uani 1 1 d . . . . .
H11A H 1.1714 -0.0446 0.1630 0.068 Uiso 1 1 calc R U . . .
C12 C 1.2389(6) 0.0275(3) 0.1662(3) 0.0436(19) Uani 1 1 d . . . . .
H12A H 1.2522 0.0298 0.1996 0.052 Uiso 1 1 calc R U . . .
C13 C 1.2387(5) 0.3363(2) 0.2926(2) 0.0272(14) Uani 1 1 d . . . . .
C14 C 1.1317(5) 0.3380(3) 0.2833(2) 0.0315(15) Uani 1 1 d . . . . .
H14A H 1.0954 0.3337 0.2521 0.038 Uiso 1 1 calc R U . . .
C15 C 1.0791(5) 0.3460(3) 0.3206(3) 0.0383(18) Uani 1 1 d . . . . .
H15A H 1.0059 0.3479 0.3148 0.046 Uiso 1 1 calc R U . . .
C16 C 1.1315(6) 0.3513(3) 0.3661(3) 0.0442(19) Uani 1 1 d . . . . .
H16A H 1.0943 0.3558 0.3914 0.053 Uiso 1 1 calc R U . . .
C17 C 1.2379(6) 0.3501(3) 0.3749(3) 0.0421(18) Uani 1 1 d . . . . .
H17A H 1.2740 0.3546 0.4061 0.051 Uiso 1 1 calc R U . . .
C18 C 1.2917(5) 0.3423(3) 0.3382(2) 0.0309(15) Uani 1 1 d . . . . .
H18A H 1.3648 0.3410 0.3441 0.037 Uiso 1 1 calc R U . . .
C19 C 1.2575(4) 0.4094(3) 0.1734(2) 0.0300(16) Uani 1 1 d . . . . .
C20 C 1.2972(6) 0.4164(3) 0.1327(3) 0.051(2) Uani 1 1 d . . . . .
H20A H 1.2934 0.3893 0.1098 0.061 Uiso 1 1 calc R U . . .
C21 C 1.3435(7) 0.4643(4) 0.1258(4) 0.074(3) Uani 1 1 d . . . . .
H21A H 1.3704 0.4703 0.0976 0.089 Uiso 1 1 calc R U . . .
C22 C 1.3503(7) 0.5028(4) 0.1593(4) 0.065(3) Uani 1 1 d . . . . .
H22A H 1.3828 0.5350 0.1544 0.078 Uiso 1 1 calc R U . . .
C23 C 1.3108(7) 0.4950(3) 0.1996(4) 0.063(3) Uani 1 1 d . . . . .
H23A H 1.3150 0.5221 0.2225 0.075 Uiso 1 1 calc R U . . .
C24 C 1.2646(6) 0.4480(3) 0.2072(3) 0.0431(18) Uani 1 1 d . . . . .
H24A H 1.2380 0.4423 0.2355 0.052 Uiso 1 1 calc R U . . .
C25 C 0.7425(4) 0.2669(3) 0.0821(2) 0.0293(16) Uani 1 1 d . . . . .
C26 C 0.7320(5) 0.2137(3) 0.0770(3) 0.0384(17) Uani 1 1 d . . . . .
H26A H 0.7364 0.1913 0.1037 0.046 Uiso 1 1 calc R U . . .
C27 C 0.7146(6) 0.1934(4) 0.0309(3) 0.056(2) Uani 1 1 d . . . . .
H27A H 0.7054 0.1568 0.0260 0.067 Uiso 1 1 calc R U . . .
C28 C 0.7108(7) 0.2268(5) -0.0073(3) 0.067(3) Uani 1 1 d . . . . .
H28A H 0.7019 0.2128 -0.0383 0.080 Uiso 1 1 calc R U . . .
C29 C 0.7197(7) 0.2790(5) -0.0007(3) 0.071(3) Uani 1 1 d . . . . .
H29A H 0.7140 0.3013 -0.0274 0.085 Uiso 1 1 calc R U . . .
C30 C 0.7367(5) 0.3009(4) 0.0436(2) 0.046(2) Uani 1 1 d . . . . .
H30A H 0.7442 0.3376 0.0479 0.056 Uiso 1 1 calc R U . . .
C31 C 0.8015(4) 0.3124(3) 0.2557(2) 0.0254(14) Uani 1 1 d . . . . .
C32 C 0.7995(5) 0.3614(3) 0.2765(3) 0.0378(17) Uani 1 1 d . . . . .
H32A H 0.7951 0.3923 0.2579 0.045 Uiso 1 1 calc R U . . .
C33 C 0.8041(6) 0.3642(4) 0.3254(3) 0.053(2) Uani 1 1 d . . . . .
H33A H 0.8032 0.3976 0.3400 0.063 Uiso 1 1 calc R U . . .
C34 C 0.8097(5) 0.3201(4) 0.3525(3) 0.052(2) Uani 1 1 d . . . . .
H34A H 0.8131 0.3227 0.3857 0.062 Uiso 1 1 calc R U . . .
C35 C 0.8105(5) 0.2720(4) 0.3315(2) 0.044(2) Uani 1 1 d . . . . .
H35A H 0.8130 0.2413 0.3502 0.053 Uiso 1 1 calc R U . . .
C36 C 0.8076(5) 0.2678(3) 0.2831(2) 0.0302(15) Uani 1 1 d . . . . .
H36A H 0.8097 0.2343 0.2690 0.036 Uiso 1 1 calc R U . . .
C37 C 0.9691(4) 0.1030(2) 0.12288(19) 0.0187(13) Uani 1 1 d . . . . .
C38 C 0.9498(5) 0.0647(3) 0.0881(2) 0.0328(16) Uani 1 1 d . . . . .
H38A H 0.9368 0.0295 0.0962 0.039 Uiso 1 1 calc R U . . .
C39 C 0.9496(6) 0.0785(3) 0.0421(2) 0.0419(19) Uani 1 1 d . . . . .
H39A H 0.9373 0.0530 0.0177 0.050 Uiso 1 1 calc R U . . .
C40 C 0.9679(5) 0.1308(3) 0.0314(2) 0.0356(17) Uani 1 1 d . . . . .
H40A H 0.9681 0.1411 -0.0003 0.043 Uiso 1 1 calc R U . . .
C41 C 0.9857(4) 0.1672(2) 0.0675(2) 0.0204(13) Uani 1 1 d . . . . .
C42 C 0.9710(4) 0.0894(2) 0.1736(2) 0.0208(13) Uani 1 1 d . . . . .
C43 C 1.0069(4) 0.1650(2) 0.2762(2) 0.0200(13) Uani 1 1 d . . . . .
C44 C 0.9943(4) 0.1625(3) 0.3265(2) 0.0254(14) Uani 1 1 d . . . . .
C45 C 1.0307(5) 0.2049(3) 0.3545(2) 0.0326(16) Uani 1 1 d . . . . .
H45A H 1.0651 0.2328 0.3417 0.039 Uiso 1 1 calc R U . . .
C46 C 1.0171(6) 0.2066(3) 0.4007(2) 0.0439(19) Uani 1 1 d . . . . .
H46A H 1.0441 0.2352 0.4201 0.053 Uiso 1 1 calc R U . . .
C47 C 0.9652(7) 0.1675(3) 0.4192(2) 0.055(2) Uani 1 1 d . . . . .
H47A H 0.9543 0.1699 0.4510 0.066 Uiso 1 1 calc R U . . .
C48 C 0.9287(8) 0.1251(4) 0.3925(3) 0.065(3) Uani 1 1 d . . . . .
H48A H 0.8930 0.0980 0.4057 0.078 Uiso 1 1 calc R U . . .
C49 C 0.9445(6) 0.1217(3) 0.3452(2) 0.048(2) Uani 1 1 d . . . . .
H49A H 0.9215 0.0920 0.3265 0.058 Uiso 1 1 calc R U . . .
C50 C 0.9620(5) 0.0337(2) 0.1875(2) 0.0295(15) Uani 1 1 d . . . . .
H50A H 0.9852 0.0300 0.2215 0.044 Uiso 1 1 calc R U . . .
H50B H 1.0049 0.0119 0.1705 0.044 Uiso 1 1 calc R U . . .
H50C H 0.8900 0.0225 0.1795 0.044 Uiso 1 1 calc R U . . .
C51 C 0.9993(4) 0.2237(2) 0.0578(2) 0.0228(13) Uani 1 1 d . . . . .
C52 C 0.9954(4) 0.3346(2) 0.1293(2) 0.0194(13) Uani 1 1 d . . . . .
C53 C 0.9878(4) 0.3926(2) 0.1255(2) 0.0208(13) Uani 1 1 d . . . . .
C54 C 0.9324(5) 0.4186(3) 0.1554(2) 0.0336(16) Uani 1 1 d . . . . .
H54A H 0.9022 0.3996 0.1780 0.040 Uiso 1 1 calc R U . . .
C55 C 0.9211(6) 0.4726(3) 0.1522(3) 0.0429(19) Uani 1 1 d . . . . .
H55A H 0.8826 0.4904 0.1725 0.052 Uiso 1 1 calc R U . . .
C56 C 0.9648(6) 0.5003(3) 0.1202(3) 0.0413(18) Uani 1 1 d . . . . .
H56A H 0.9544 0.5370 0.1173 0.050 Uiso 1 1 calc R U . . .
C57 C 1.0240(6) 0.4750(3) 0.0920(2) 0.0411(18) Uani 1 1 d . . . . .
H57A H 1.0572 0.4946 0.0709 0.049 Uiso 1 1 calc R U . . .
C58 C 1.0354(5) 0.4207(3) 0.0943(2) 0.0346(16) Uani 1 1 d . . . . .
H58A H 1.0757 0.4033 0.0745 0.042 Uiso 1 1 calc R U . . .
C59 C 1.0043(6) 0.2426(3) 0.0089(2) 0.0364(17) Uani 1 1 d . . . . .
H59A H 1.0509 0.2728 0.0105 0.055 Uiso 1 1 calc R U . . .
H59B H 0.9353 0.2531 -0.0067 0.055 Uiso 1 1 calc R U . . .
H59C H 1.0300 0.2145 -0.0092 0.055 Uiso 1 1 calc R U . . .
C60 C 0.5614(4) 0.2078(2) 0.29279(19) 0.0192(13) Uani 1 1 d . . . . .
C61 C 0.5688(5) 0.2107(3) 0.3414(2) 0.0290(15) Uani 1 1 d . . . . .
H61A H 0.5769 0.1798 0.3600 0.035 Uiso 1 1 calc R U . . .
C62 C 0.5643(5) 0.2594(3) 0.3624(2) 0.0322(16) Uani 1 1 d . . . . .
H62A H 0.5675 0.2622 0.3956 0.039 Uiso 1 1 calc R U . . .
C63 C 0.5550(4) 0.3037(3) 0.3346(2) 0.0255(14) Uani 1 1 d . . . . .
H63A H 0.5543 0.3375 0.3484 0.031 Uiso 1 1 calc R U . . .
C64 C 0.5467(4) 0.2983(2) 0.28585(19) 0.0186(12) Uani 1 1 d . . . . .
C65 C 0.5760(4) 0.1582(2) 0.2679(2) 0.0225(14) Uani 1 1 d . . . . .
C66 C 0.5602(4) 0.1273(2) 0.1481(2) 0.0230(14) Uani 1 1 d . . . . .
C67 C 0.5899(5) 0.0851(3) 0.1178(2) 0.0290(15) Uani 1 1 d . . . . .
C68 C 0.5423(6) 0.0851(3) 0.0709(3) 0.052(2) Uani 1 1 d . . . . .
H68A H 0.4899 0.1098 0.0600 0.063 Uiso 1 1 calc R U . . .
C69 C 0.5717(8) 0.0489(4) 0.0403(3) 0.078(3) Uani 1 1 d . . . . .
H69A H 0.5403 0.0494 0.0081 0.094 Uiso 1 1 calc R U . . .
C70 C 0.6462(7) 0.0118(4) 0.0557(3) 0.065(3) Uani 1 1 d . . . . .
H70A H 0.6649 -0.0134 0.0343 0.078 Uiso 1 1 calc R U . . .
C71 C 0.6929(6) 0.0115(3) 0.1021(3) 0.051(2) Uani 1 1 d . . . . .
H71A H 0.7439 -0.0140 0.1130 0.062 Uiso 1 1 calc R U . . .
C72 C 0.6656(6) 0.0485(3) 0.1332(3) 0.0389(18) Uani 1 1 d . . . . .
H72A H 0.6991 0.0487 0.1652 0.047 Uiso 1 1 calc R U . . .
C73 C 0.6110(6) 0.1097(3) 0.2957(2) 0.0400(18) Uani 1 1 d . . . . .
H73A H 0.6630 0.0916 0.2809 0.060 Uiso 1 1 calc R U . . .
H73B H 0.5520 0.0865 0.2962 0.060 Uiso 1 1 calc R U . . .
H73C H 0.6410 0.1195 0.3280 0.060 Uiso 1 1 calc R U . . .
C74 C 0.5436(4) 0.3452(2) 0.2549(2) 0.0190(13) Uani 1 1 d . . . . .
C75 C 0.5523(4) 0.3579(2) 0.1347(2) 0.0197(13) Uani 1 1 d . . . . .
C76 C 0.5748(5) 0.3974(2) 0.1000(2) 0.0239(14) Uani 1 1 d . . . . .
C77 C 0.5232(6) 0.3934(3) 0.0535(2) 0.0396(18) Uani 1 1 d . . . . .
H77A H 0.4741 0.3663 0.0449 0.048 Uiso 1 1 calc R U . . .
C78 C 0.5442(7) 0.4289(3) 0.0203(3) 0.052(2) Uani 1 1 d . . . . .
H78A H 0.5075 0.4269 -0.0111 0.062 Uiso 1 1 calc R U . . .
C79 C 0.6177(7) 0.4671(3) 0.0321(3) 0.052(2) Uani 1 1 d . . . . .
H79A H 0.6326 0.4908 0.0087 0.063 Uiso 1 1 calc R U . . .
C80 C 0.6695(6) 0.4712(3) 0.0775(3) 0.0441(19) Uani 1 1 d . . . . .
H80A H 0.7201 0.4976 0.0855 0.053 Uiso 1 1 calc R U . . .
C81 C 0.6476(5) 0.4364(3) 0.1115(2) 0.0306(15) Uani 1 1 d . . . . .
H81A H 0.6829 0.4394 0.1430 0.037 Uiso 1 1 calc R U . . .
C82 C 0.5310(5) 0.3991(2) 0.2728(2) 0.0248(14) Uani 1 1 d . . . . .
H82A H 0.4996 0.4216 0.2467 0.037 Uiso 1 1 calc R U . . .
H82B H 0.5987 0.4132 0.2866 0.037 Uiso 1 1 calc R U . . .
H82C H 0.4866 0.3981 0.2969 0.037 Uiso 1 1 calc R U . . .
C83 C 0.2879(8) 0.2665(5) 0.0796(3) 0.090(4) Uani 1 1 d . . . . .
H83A H 0.2299 0.2653 0.0969 0.135 Uiso 1 1 calc R U . . .
H83B H 0.2655 0.2538 0.0473 0.135 Uiso 1 1 calc R U . . .
H83C H 0.3124 0.3026 0.0786 0.135 Uiso 1 1 calc R U . . .
C84 C 0.4091(9) 0.2015(5) 0.9916(4) 0.106(5) Uani 1 1 d . . . . .
H84A H 0.4658 0.2199 1.0115 0.159 Uiso 1 1 calc R U . . .
H84B H 0.3619 0.2272 0.9742 0.159 Uiso 1 1 calc R U . . .
H84C H 0.4368 0.1788 0.9693 0.159 Uiso 1 1 calc R U . . .
C85 C 0.9974(8) 0.4779(4) 0.2969(5) 0.109(5) Uani 1 1 d . . . . .
H85A H 1.0359 0.4640 0.2732 0.164 Uiso 1 1 calc R U . . .
H85B H 0.9615 0.4492 0.3099 0.164 Uiso 1 1 calc R U . . .
H85C H 1.0453 0.4947 0.3223 0.164 Uiso 1 1 calc R U . . .
C86 C 0.8600(7) 0.4086(4) 0.9975(3) 0.063(3) Uani 1 1 d . . . . .
H86A H 0.8305 0.4114 1.0265 0.095 Uiso 1 1 calc R U . . .
H86B H 0.8045 0.4039 0.9706 0.095 Uiso 1 1 calc R U . . .
H86C H 0.8982 0.4407 0.9932 0.095 Uiso 1 1 calc R U . . .
N1 N 0.6727(5) 0.5066(2) 0.2251(2) 0.0340(14) Uani 1 1 d . . . . .
N2 N 0.9855(3) 0.15342(19) 0.11276(16) 0.0174(10) Uani 1 1 d . . . . .
N3 N 0.9810(3) 0.12950(19) 0.20135(16) 0.0174(10) Uani 1 1 d . . . . .
N4 N 0.9777(4) 0.12226(19) 0.24848(16) 0.0206(11) Uani 1 1 d . . . . .
H4 H 0.9584 0.0926 0.2599 0.025 Uiso 1 1 calc R U . . .
N5 N 1.0040(4) 0.25335(19) 0.09440(17) 0.0208(11) Uani 1 1 d . . . . .
N6 N 1.0048(4) 0.30742(19) 0.08963(16) 0.0219(11) Uani 1 1 d . . . . .
H6 H 1.0110 0.3229 0.0629 0.026 Uiso 1 1 calc R U . . .
N7 N 0.5454(3) 0.25127(18) 0.26534(16) 0.0187(11) Uani 1 1 d . . . . .
N8 N 0.5630(3) 0.16210(19) 0.22296(16) 0.0184(11) Uani 1 1 d . . . . .
N9 N 0.5795(4) 0.11933(19) 0.19524(18) 0.0237(11) Uani 1 1 d . . . . .
H9 H 0.6011 0.0890 0.2076 0.028 Uiso 1 1 calc R U . . .
N10 N 0.5548(3) 0.33348(18) 0.21169(16) 0.0162(10) Uani 1 1 d . . . . .
N11 N 0.5621(3) 0.37346(18) 0.18037(16) 0.0204(11) Uani 1 1 d . . . . .
H11 H 0.5722 0.4063 0.1892 0.024 Uiso 1 1 calc R U . . .
O5 O 0.5831(4) 0.4950(2) 0.20478(18) 0.0430(12) Uani 1 1 d . . . . .
O6 O 0.7422(4) 0.4735(2) 0.2282(2) 0.0604(16) Uani 1 1 d . . . . .
O7 O 0.6909(3) 0.55184(19) 0.24335(16) 0.0379(12) Uani 1 1 d . . . . .
O8 O 1.1755(3) 0.16284(16) 0.17943(15) 0.0282(10) Uani 1 1 d . . . . .
O9 O 1.3615(3) 0.19430(16) 0.20037(16) 0.0300(10) Uani 1 1 d . . . . .
O10 O 1.3008(4) 0.1169(2) 0.24180(16) 0.0518(15) Uani 1 1 d . . . . .
O11 O 1.3235(3) 0.11008(17) 0.16034(17) 0.0353(11) Uani 1 1 d . . . . .
O12 O 1.1806(3) 0.27103(15) 0.20112(15) 0.0231(9) Uani 1 1 d . . . . .
O13 O 1.3571(3) 0.30230(15) 0.18451(14) 0.0212(9) Uani 1 1 d . . . . .
O14 O 1.3007(3) 0.32819(17) 0.25816(14) 0.0255(10) Uani 1 1 d . . . . .
O15 O 1.2043(3) 0.36282(15) 0.18019(15) 0.0248(9) Uani 1 1 d . . . . .
O16 O 0.8623(3) 0.22521(15) 0.18107(13) 0.0191(9) Uani 1 1 d . . . . .
O17 O 0.6718(3) 0.23789(15) 0.18015(13) 0.0185(8) Uani 1 1 d . . . . .
O18 O 0.7633(3) 0.29200(17) 0.12579(13) 0.0255(10) Uani 1 1 d . . . . .
O19 O 0.7956(3) 0.31218(16) 0.20701(13) 0.0220(9) Uani 1 1 d . . . . .
O20 O 1.0426(3) 0.20420(16) 0.25948(13) 0.0211(9) Uani 1 1 d . . . . .
O21 O 0.9930(3) 0.31088(15) 0.16654(13) 0.0153(8) Uani 1 1 d . . . . .
O22 O 0.5223(3) 0.16862(16) 0.13130(13) 0.0215(9) Uani 1 1 d . . . . .
O23 O 0.5246(3) 0.31261(16) 0.12260(13) 0.0224(9) Uani 1 1 d . . . . .
O24 O 0.3679(3) 0.23477(19) 0.10227(15) 0.0369(12) Uani 1 1 d . . . . .
H24B H 0.3750 0.2062 0.0878 0.044 Uiso 1 1 d R U . . .
O25 O 0.3550(5) 0.1706(3) 1.0205(2) 0.0684(18) Uani 1 1 d . . . . .
H25A H 0.3057 0.1544 1.0033 0.082 Uiso 1 1 d R U . . .
O26 O 0.9266(4) 0.5141(2) 0.2761(2) 0.0586(15) Uani 1 1 d . . . . .
H26B H 0.8722 0.4988 0.2621 0.070 Uiso 1 1 d R U . . .
O27 O 0.9294(4) 0.3640(2) 1.00087(17) 0.0488(14) Uani 1 1 d . . . . .
H27B H 0.9864 0.3720 0.9922 0.059 Uiso 1 1 d R U . . .
P1 P 1.28558(11) 0.15137(6) 0.19479(6) 0.0210(3) Uani 1 1 d . . . . .
P2 P 1.26147(11) 0.31197(6) 0.20427(5) 0.0199(3) Uani 1 1 d . . . . .
P3 P 0.77176(11) 0.26150(6) 0.17480(5) 0.0168(3) Uani 1 1 d . . . . .
Tb1 Tb 1.03705(2) 0.21934(2) 0.17839(2) 0.01465(8) Uani 1 1 d . . . . .
Tb2 Tb 0.49115(2) 0.24396(2) 0.17620(2) 0.01553(8) Uani 1 1 d . . . . .
Cl1B Cl 0.1878(11) 0.3724(5) 0.9680(4) 0.057(2) Uani 0.544(9) 1 d . U P A 1
O1B O 0.1764(10) 0.3588(6) 1.0175(4) 0.077(4) Uani 0.544(9) 1 d . U P A 1
O2B O 0.0887(11) 0.3787(7) 0.9439(5) 0.096(4) Uani 0.544(9) 1 d . U P A 1
O3B O 0.2151(15) 0.3187(7) 0.9525(6) 0.124(5) Uani 0.544(9) 1 d . U P A 1
O4B O 0.2618(14) 0.4086(8) 0.9670(7) 0.115(5) Uani 0.544(9) 1 d . U P A 1
Cl1Y Cl 0.1799(18) 0.3883(7) 0.9721(7) 0.088(4) Uani 0.456(9) 1 d . U P A 2
O1Y O 0.1105(13) 0.4218(8) 0.9814(6) 0.101(5) Uani 0.456(9) 1 d . U P A 2
O2Y O 0.1834(12) 0.3921(7) 0.9195(5) 0.081(4) Uani 0.456(9) 1 d . U P A 2
O3Y O 0.1513(19) 0.3380(11) 0.9767(10) 0.132(6) Uani 0.456(9) 1 d . U P A 2
O4Y O 0.2847(16) 0.3898(9) 0.9924(7) 0.104(6) Uani 0.456(9) 1 d . U P A 2
Cl1A Cl 0.6097(11) 0.4055(4) 0.4319(4) 0.0333(15) Uani 0.70(2) 1 d . U P B 3
O1A O 0.5790(13) 0.4474(10) 0.4601(8) 0.040(4) Uani 0.70(2) 1 d . U P B 3
O2A O 0.6057(10) 0.4270(5) 0.3845(4) 0.043(3) Uani 0.70(2) 1 d . U P B 3
O3A O 0.5482(13) 0.3614(5) 0.4317(4) 0.064(4) Uani 0.70(2) 1 d . U P B 3
O4A O 0.7189(10) 0.3916(6) 0.4487(4) 0.087(4) Uani 0.70(2) 1 d . U P B 3
Cl1Z Cl 0.615(3) 0.4019(15) 0.4365(13) 0.059(5) Uani 0.30(2) 1 d . U P B 4
O1Z O 0.611(3) 0.444(2) 0.465(2) 0.042(7) Uani 0.30(2) 1 d . U P B 4
O2Z O 0.644(3) 0.4120(13) 0.3937(12) 0.061(6) Uani 0.30(2) 1 d . U P B 4
O3Z O 0.5032(19) 0.3770(11) 0.4235(10) 0.038(5) Uani 0.30(2) 1 d . U P B 4
O4Z O 0.671(2) 0.3655(12) 0.4604(11) 0.093(7) Uani 0.30(2) 1 d . U P B 4


_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
C1 C6 1.364(10) . ?
C1 C2 1.385(9) . ?
C1 O10 1.412(8) . ?
C2 C3 1.386(10) . ?
C2 H2A 0.9500 . ?
C3 C4 1.358(11) . ?
C3 H3A 0.9500 . ?
C4 C5 1.400(11) . ?
C4 H4A 0.9500 . ?
C5 C6 1.368(10) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C12 1.351(9) . ?
C7 C8 1.377(10) . ?
C7 O11 1.393(8) . ?
C8 C9 1.394(13) . ?
C8 H8A 0.9500 . ?
C9 C10 1.368(14) . ?
C9 H9A 0.9500 . ?
C10 C11 1.356(12) . ?
C10 H10A 0.9500 . ?
C11 C12 1.394(10) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C18 1.386(9) . ?
C13 C14 1.390(9) . ?
C13 O14 1.400(7) . ?
C14 C15 1.386(9) . ?
C14 H14A 0.9500 . ?
C15 C16 1.379(10) . ?
C15 H15A 0.9500 . ?
C16 C17 1.382(10) . ?
C16 H16A 0.9500 . ?
C17 C18 1.380(9) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C20 1.370(9) . ?
C19 C24 1.377(10) . ?
C19 O15 1.410(7) . ?
C20 C21 1.396(12) . ?
C20 H20A 0.9500 . ?
C21 C22 1.368(14) . ?
C21 H21A 0.9500 . ?
C22 C23 1.360(13) . ?
C22 H22A 0.9500 . ?
C23 C24 1.381(11) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C25 C26 1.373(10) . ?
C25 C30 1.396(10) . ?
C25 O18 1.397(7) . ?
C26 C27 1.406(10) . ?
C26 H26A 0.9500 . ?
C27 C28 1.384(13) . ?
C27 H27A 0.9500 . ?
C28 C29 1.349(14) . ?
C28 H28A 0.9500 . ?
C29 C30 1.374(11) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 C36 1.379(9) . ?
C31 O19 1.389(7) . ?
C31 C32 1.390(9) . ?
C32 C33 1.400(10) . ?
C32 H32A 0.9500 . ?
C33 C34 1.366(12) . ?
C33 H33A 0.9500 . ?
C34 C35 1.369(12) . ?
C34 H34A 0.9500 . ?
C35 C36 1.389(9) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C37 N2 1.346(7) . ?
C37 C38 1.392(8) . ?
C37 C42 1.497(8) . ?
C38 C39 1.370(9) . ?
C38 H38A 0.9500 . ?
C39 C40 1.399(10) . ?
C39 H39A 0.9500 . ?
C40 C41 1.384(9) . ?
C40 H40A 0.9500 . ?
C41 N2 1.350(7) . ?
C41 C51 1.485(8) . ?
C42 N3 1.291(7) . ?
C42 C50 1.487(8) . ?
C43 O20 1.236(7) . ?
C43 N4 1.370(7) . ?
C43 C44 1.484(8) . ?
C44 C45 1.387(9) . ?
C44 C49 1.387(9) . ?
C45 C46 1.370(9) . ?
C45 H45A 0.9500 . ?
C46 C47 1.367(11) . ?
C46 H46A 0.9500 . ?
C47 C48 1.370(11) . ?
C47 H47A 0.9500 . ?
C48 C49 1.412(10) . ?
C48 H48A 0.9500 . ?
C49 H49A 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 N5 1.289(8) . ?
C51 C59 1.500(8) . ?
C52 O21 1.236(7) . ?
C52 N6 1.360(7) . ?
C52 C53 1.485(8) . ?
C53 C58 1.380(8) . ?
C53 C54 1.387(8) . ?
C54 C55 1.390(10) . ?
C54 H54A 0.9500 . ?
C55 C56 1.362(10) . ?
C55 H55A 0.9500 . ?
C56 C57 1.374(10) . ?
C56 H56A 0.9500 . ?
C57 C58 1.394(10) . ?
C57 H57A 0.9500 . ?
C58 H58A 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 N7 1.358(7) . ?
C60 C61 1.386(8) . ?
C60 C65 1.484(8) . ?
C61 C62 1.389(9) . ?
C61 H61A 0.9500 . ?
C62 C63 1.381(9) . ?
C62 H62A 0.9500 . ?
C63 C64 1.394(8) . ?
C63 H63A 0.9500 . ?
C64 N7 1.337(7) . ?
C64 C74 1.489(8) . ?
C65 N8 1.280(7) . ?
C65 C73 1.503(9) . ?
C66 O22 1.232(7) . ?
C66 N9 1.353(8) . ?
C66 C67 1.478(8) . ?
C67 C72 1.384(9) . ?
C67 C68 1.389(10) . ?
C68 C69 1.375(10) . ?
C68 H68A 0.9500 . ?
C69 C70 1.382(12) . ?
C69 H69A 0.9500 . ?
C70 C71 1.372(11) . ?
C70 H70A 0.9500 . ?
C71 C72 1.390(9) . ?
C71 H71A 0.9500 . ?
C72 H72A 0.9500 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 N10 1.309(7) . ?
C74 C82 1.491(8) . ?
C75 O23 1.244(7) . ?
C75 N11 1.358(7) . ?
C75 C76 1.485(8) . ?
C76 C81 1.383(9) . ?
C76 C77 1.397(9) . ?
C77 C78 1.378(10) . ?
C77 H77A 0.9500 . ?
C78 C79 1.377(11) . ?
C78 H78A 0.9500 . ?
C79 C80 1.371(11) . ?
C79 H79A 0.9500 . ?
C80 C81 1.387(9) . ?
C80 H80A 0.9500 . ?
C81 H81A 0.9500 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 O24 1.400(9) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 O25 1.420(11) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 O26 1.377(11) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 O27 1.453(10) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
N1 O6 1.237(7) . ?
N1 O5 1.261(7) . ?
N1 O7 1.275(7) . ?
N2 Tb1 2.535(5) . ?
N3 N4 1.375(6) . ?
N3 Tb1 2.531(5) . ?
N4 H4 0.8800 . ?
N5 N6 1.388(7) . ?
N5 Tb1 2.535(5) . ?
N6 H6 0.8800 . ?
N7 Tb2 2.550(5) . ?
N8 N9 1.390(6) . ?
N8 Tb2 2.579(5) . ?
N9 H9 0.8800 . ?
N10 N11 1.376(6) . ?
N10 Tb2 2.586(5) . ?
N11 H11 0.8800 . ?
O8 P1 1.472(4) . ?
O8 Tb1 2.320(4) . ?
O9 P1 1.474(4) . ?
O9 Tb2 2.324(4) 1_655 ?
O10 P1 1.598(5) . ?
O11 P1 1.584(4) . ?
O12 P2 1.484(4) . ?
O12 Tb1 2.308(4) . ?
O13 P2 1.485(4) . ?
O13 Tb2 2.352(4) 1_655 ?
O14 P2 1.604(4) . ?
O15 P2 1.600(4) . ?
O16 P3 1.496(4) . ?
O16 Tb1 2.319(4) . ?
O17 P3 1.478(4) . ?
O17 Tb2 2.367(4) . ?
O18 P3 1.598(4) . ?
O19 P3 1.592(4) . ?
O20 Tb1 2.353(4) . ?
O21 Tb1 2.419(4) . ?
O22 Tb2 2.391(4) . ?
O23 Tb2 2.423(4) . ?
O24 Tb2 2.460(4) . ?
O24 H24B 0.8532 . ?
O25 H25A 0.8542 . ?
O26 H26B 0.8544 . ?
O27 H27B 0.8536 . ?
Tb2 O9 2.324(4) 1_455 ?
Tb2 O13 2.352(4) 1_455 ?
Cl1B O4B 1.35(2) . ?
Cl1B O2B 1.38(2) . ?
Cl1B O1B 1.495(18) . ?
Cl1B O3B 1.50(2) . ?
Cl1Y O1Y 1.31(2) . ?
Cl1Y O3Y 1.35(3) . ?
Cl1Y O4Y 1.41(3) . ?
Cl1Y O2Y 1.52(2) . ?
Cl1A O3A 1.387(19) . ?
Cl1A O1A 1.44(3) . ?
Cl1A O2A 1.464(15) . ?
Cl1A O4A 1.48(2) . ?
Cl1Z O4Z 1.31(4) . ?
Cl1Z O1Z 1.36(7) . ?
Cl1Z O2Z 1.37(4) . ?
Cl1Z O3Z 1.59(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 121.6(7) . . ?
C6 C1 O10 124.6(6) . . ?
C2 C1 O10 113.8(6) . . ?
C1 C2 C3 117.7(7) . . ?
C1 C2 H2A 121.1 . . ?
C3 C2 H2A 121.1 . . ?
C4 C3 C2 122.0(7) . . ?
C4 C3 H3A 119.0 . . ?
C2 C3 H3A 119.0 . . ?
C3 C4 C5 118.5(7) . . ?
C3 C4 H4A 120.7 . . ?
C5 C4 H4A 120.7 . . ?
C6 C5 C4 120.7(7) . . ?
C6 C5 H5A 119.7 . . ?
C4 C5 H5A 119.7 . . ?
C1 C6 C5 119.4(7) . . ?
C1 C6 H6A 120.3 . . ?
C5 C6 H6A 120.3 . . ?
C12 C7 C8 119.8(7) . . ?
C12 C7 O11 122.3(6) . . ?
C8 C7 O11 117.8(6) . . ?
C7 C8 C9 119.6(8) . . ?
C7 C8 H8A 120.2 . . ?
C9 C8 H8A 120.2 . . ?
C10 C9 C8 120.2(9) . . ?
C10 C9 H9A 119.9 . . ?
C8 C9 H9A 119.9 . . ?
C11 C10 C9 119.8(9) . . ?
C11 C10 H10A 120.1 . . ?
C9 C10 H10A 120.1 . . ?
C10 C11 C12 120.2(8) . . ?
C10 C11 H11A 119.9 . . ?
C12 C11 H11A 119.9 . . ?
C7 C12 C11 120.4(8) . . ?
C7 C12 H12A 119.8 . . ?
C11 C12 H12A 119.8 . . ?
C18 C13 C14 120.8(6) . . ?
C18 C13 O14 115.1(5) . . ?
C14 C13 O14 124.1(6) . . ?
C15 C14 C13 118.5(6) . . ?
C15 C14 H14A 120.7 . . ?
C13 C14 H14A 120.7 . . ?
C16 C15 C14 120.8(6) . . ?
C16 C15 H15A 119.6 . . ?
C14 C15 H15A 119.6 . . ?
C15 C16 C17 120.2(6) . . ?
C15 C16 H16A 119.9 . . ?
C17 C16 H16A 119.9 . . ?
C18 C17 C16 119.7(7) . . ?
C18 C17 H17A 120.1 . . ?
C16 C17 H17A 120.1 . . ?
C17 C18 C13 119.9(6) . . ?
C17 C18 H18A 120.1 . . ?
C13 C18 H18A 120.1 . . ?
C20 C19 C24 121.2(7) . . ?
C20 C19 O15 119.8(6) . . ?
C24 C19 O15 118.9(6) . . ?
C19 C20 C21 118.3(9) . . ?
C19 C20 H20A 120.9 . . ?
C21 C20 H20A 120.9 . . ?
C22 C21 C20 120.5(9) . . ?
C22 C21 H21A 119.7 . . ?
C20 C21 H21A 119.7 . . ?
C23 C22 C21 120.3(9) . . ?
C23 C22 H22A 119.8 . . ?
C21 C22 H22A 119.8 . . ?
C22 C23 C24 120.2(9) . . ?
C22 C23 H23A 119.9 . . ?
C24 C23 H23A 119.9 . . ?
C19 C24 C23 119.4(8) . . ?
C19 C24 H24A 120.3 . . ?
C23 C24 H24A 120.3 . . ?
C26 C25 C30 122.7(7) . . ?
C26 C25 O18 123.4(6) . . ?
C30 C25 O18 113.9(7) . . ?
C25 C26 C27 117.5(7) . . ?
C25 C26 H26A 121.3 . . ?
C27 C26 H26A 121.3 . . ?
C28 C27 C26 120.1(9) . . ?
C28 C27 H27A 120.0 . . ?
C26 C27 H27A 120.0 . . ?
C29 C28 C27 120.3(8) . . ?
C29 C28 H28A 119.8 . . ?
C27 C28 H28A 119.8 . . ?
C28 C29 C30 122.0(9) . . ?
C28 C29 H29A 119.0 . . ?
C30 C29 H29A 119.0 . . ?
C29 C30 C25 117.4(9) . . ?
C29 C30 H30A 121.3 . . ?
C25 C30 H30A 121.3 . . ?
C36 C31 O19 124.1(6) . . ?
C36 C31 C32 120.1(6) . . ?
O19 C31 C32 115.7(6) . . ?
C31 C32 C33 118.6(8) . . ?
C31 C32 H32A 120.7 . . ?
C33 C32 H32A 120.7 . . ?
C34 C33 C32 121.3(8) . . ?
C34 C33 H33A 119.4 . . ?
C32 C33 H33A 119.4 . . ?
C33 C34 C35 119.5(7) . . ?
C33 C34 H34A 120.3 . . ?
C35 C34 H34A 120.3 . . ?
C34 C35 C36 120.8(8) . . ?
C34 C35 H35A 119.6 . . ?
C36 C35 H35A 119.6 . . ?
C31 C36 C35 119.8(7) . . ?
C31 C36 H36A 120.1 . . ?
C35 C36 H36A 120.1 . . ?
N2 C37 C38 122.3(5) . . ?
N2 C37 C42 117.1(5) . . ?
C38 C37 C42 120.6(6) . . ?
C39 C38 C37 118.9(6) . . ?
C39 C38 H38A 120.6 . . ?
C37 C38 H38A 120.6 . . ?
C38 C39 C40 119.1(6) . . ?
C38 C39 H39A 120.5 . . ?
C40 C39 H39A 120.5 . . ?
C41 C40 C39 119.5(6) . . ?
C41 C40 H40A 120.3 . . ?
C39 C40 H40A 120.3 . . ?
N2 C41 C40 121.3(6) . . ?
N2 C41 C51 116.9(5) . . ?
C40 C41 C51 121.7(5) . . ?
N3 C42 C50 126.8(5) . . ?
N3 C42 C37 113.6(5) . . ?
C50 C42 C37 119.6(5) . . ?
O20 C43 N4 120.5(5) . . ?
O20 C43 C44 121.7(5) . . ?
N4 C43 C44 117.8(5) . . ?
C45 C44 C49 120.1(6) . . ?
C45 C44 C43 116.7(6) . . ?
C49 C44 C43 123.2(6) . . ?
C46 C45 C44 120.0(7) . . ?
C46 C45 H45A 120.0 . . ?
C44 C45 H45A 120.0 . . ?
C47 C46 C45 120.6(7) . . ?
C47 C46 H46A 119.7 . . ?
C45 C46 H46A 119.7 . . ?
C46 C47 C48 120.7(7) . . ?
C46 C47 H47A 119.6 . . ?
C48 C47 H47A 119.6 . . ?
C47 C48 C49 119.6(7) . . ?
C47 C48 H48A 120.2 . . ?
C49 C48 H48A 120.2 . . ?
C44 C49 C48 118.9(7) . . ?
C44 C49 H49A 120.5 . . ?
C48 C49 H49A 120.5 . . ?
C42 C50 H50A 109.5 . . ?
C42 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C42 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N5 C51 C41 114.2(5) . . ?
N5 C51 C59 124.9(6) . . ?
C41 C51 C59 120.9(5) . . ?
O21 C52 N6 119.7(5) . . ?
O21 C52 C53 122.8(5) . . ?
N6 C52 C53 117.5(5) . . ?
C58 C53 C54 119.7(6) . . ?
C58 C53 C52 122.3(5) . . ?
C54 C53 C52 117.9(5) . . ?
C53 C54 C55 119.8(6) . . ?
C53 C54 H54A 120.1 . . ?
C55 C54 H54A 120.1 . . ?
C56 C55 C54 120.5(6) . . ?
C56 C55 H55A 119.8 . . ?
C54 C55 H55A 119.8 . . ?
C55 C56 C57 120.0(7) . . ?
C55 C56 H56A 120.0 . . ?
C57 C56 H56A 120.0 . . ?
C56 C57 C58 120.4(6) . . ?
C56 C57 H57A 119.8 . . ?
C58 C57 H57A 119.8 . . ?
C53 C58 C57 119.4(6) . . ?
C53 C58 H58A 120.3 . . ?
C57 C58 H58A 120.3 . . ?
C51 C59 H59A 109.5 . . ?
C51 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C51 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N7 C60 C61 121.3(6) . . ?
N7 C60 C65 116.0(5) . . ?
C61 C60 C65 122.6(5) . . ?
C60 C61 C62 119.2(6) . . ?
C60 C61 H61A 120.4 . . ?
C62 C61 H61A 120.4 . . ?
C63 C62 C61 119.1(6) . . ?
C63 C62 H62A 120.4 . . ?
C61 C62 H62A 120.4 . . ?
C62 C63 C64 119.1(6) . . ?
C62 C63 H63A 120.5 . . ?
C64 C63 H63A 120.5 . . ?
N7 C64 C63 121.7(6) . . ?
N7 C64 C74 117.5(5) . . ?
C63 C64 C74 120.7(5) . . ?
N8 C65 C60 114.5(5) . . ?
N8 C65 C73 125.3(6) . . ?
C60 C65 C73 120.1(5) . . ?
O22 C66 N9 121.1(5) . . ?
O22 C66 C67 121.6(6) . . ?
N9 C66 C67 117.2(5) . . ?
C72 C67 C68 119.7(6) . . ?
C72 C67 C66 123.4(6) . . ?
C68 C67 C66 116.8(6) . . ?
C69 C68 C67 119.5(8) . . ?
C69 C68 H68A 120.3 . . ?
C67 C68 H68A 120.3 . . ?
C68 C69 C70 121.0(8) . . ?
C68 C69 H69A 119.5 . . ?
C70 C69 H69A 119.5 . . ?
C71 C70 C69 119.6(7) . . ?
C71 C70 H70A 120.2 . . ?
C69 C70 H70A 120.2 . . ?
C70 C71 C72 120.0(7) . . ?
C70 C71 H71A 120.0 . . ?
C72 C71 H71A 120.0 . . ?
C67 C72 C71 120.2(7) . . ?
C67 C72 H72A 119.9 . . ?
C71 C72 H72A 119.9 . . ?
C65 C73 H73A 109.5 . . ?
C65 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C65 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
N10 C74 C64 112.8(5) . . ?
N10 C74 C82 125.2(5) . . ?
C64 C74 C82 122.0(5) . . ?
O23 C75 N11 121.2(5) . . ?
O23 C75 C76 121.8(5) . . ?
N11 C75 C76 117.0(5) . . ?
C81 C76 C77 119.3(6) . . ?
C81 C76 C75 122.4(6) . . ?
C77 C76 C75 118.2(6) . . ?
C78 C77 C76 119.5(7) . . ?
C78 C77 H77A 120.3 . . ?
C76 C77 H77A 120.3 . . ?
C79 C78 C77 120.6(7) . . ?
C79 C78 H78A 119.7 . . ?
C77 C78 H78A 119.7 . . ?
C80 C79 C78 120.4(7) . . ?
C80 C79 H79A 119.8 . . ?
C78 C79 H79A 119.8 . . ?
C79 C80 C81 119.6(7) . . ?
C79 C80 H80A 120.2 . . ?
C81 C80 H80A 120.2 . . ?
C76 C81 C80 120.5(6) . . ?
C76 C81 H81A 119.7 . . ?
C80 C81 H81A 119.7 . . ?
C74 C82 H82A 109.5 . . ?
C74 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C74 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
O24 C83 H83A 109.5 . . ?
O24 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
O24 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
O25 C84 H84A 109.5 . . ?
O25 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
O25 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
O26 C85 H85A 109.5 . . ?
O26 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
O26 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
O27 C86 H86A 109.5 . . ?
O27 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
O27 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
O6 N1 O5 119.7(6) . . ?
O6 N1 O7 120.2(6) . . ?
O5 N1 O7 120.1(5) . . ?
C37 N2 C41 119.0(5) . . ?
C37 N2 Tb1 120.5(4) . . ?
C41 N2 Tb1 120.1(4) . . ?
C42 N3 N4 119.0(5) . . ?
C42 N3 Tb1 124.2(4) . . ?
N4 N3 Tb1 115.9(3) . . ?
C43 N4 N3 114.5(5) . . ?
C43 N4 H4 122.8 . . ?
N3 N4 H4 122.8 . . ?
C51 N5 N6 120.3(5) . . ?
C51 N5 Tb1 123.6(4) . . ?
N6 N5 Tb1 115.6(3) . . ?
C52 N6 N5 115.0(5) . . ?
C52 N6 H6 122.5 . . ?
N5 N6 H6 122.5 . . ?
C64 N7 C60 119.3(5) . . ?
C64 N7 Tb2 119.3(4) . . ?
C60 N7 Tb2 121.0(4) . . ?
C65 N8 N9 120.7(5) . . ?
C65 N8 Tb2 124.4(4) . . ?
N9 N8 Tb2 114.6(3) . . ?
C66 N9 N8 115.8(5) . . ?
C66 N9 H9 122.1 . . ?
N8 N9 H9 122.1 . . ?
C74 N10 N11 118.9(5) . . ?
C74 N10 Tb2 119.7(4) . . ?
N11 N10 Tb2 116.8(3) . . ?
C75 N11 N10 114.2(5) . . ?
C75 N11 H11 122.9 . . ?
N10 N11 H11 122.9 . . ?
P1 O8 Tb1 149.2(3) . . ?
P1 O9 Tb2 153.1(3) . 1_655 ?
C1 O10 P1 125.3(5) . . ?
C7 O11 P1 125.9(4) . . ?
P2 O12 Tb1 164.8(3) . . ?
P2 O13 Tb2 147.4(2) . 1_655 ?
C13 O14 P2 126.2(4) . . ?
C19 O15 P2 122.4(4) . . ?
P3 O16 Tb1 144.1(2) . . ?
P3 O17 Tb2 150.8(2) . . ?
C25 O18 P3 123.0(4) . . ?
C31 O19 P3 124.2(4) . . ?
C43 O20 Tb1 124.6(4) . . ?
C52 O21 Tb1 123.8(3) . . ?
C66 O22 Tb2 125.0(4) . . ?
C75 O23 Tb2 124.8(4) . . ?
C83 O24 Tb2 133.1(5) . . ?
C83 O24 H24B 113.7 . . ?
Tb2 O24 H24B 113.2 . . ?
C84 O25 H25A 109.6 . . ?
C85 O26 H26B 110.5 . . ?
C86 O27 H27B 111.4 . . ?
O8 P1 O9 120.0(3) . . ?
O8 P1 O11 110.0(2) . . ?
O9 P1 O11 106.5(2) . . ?
O8 P1 O10 110.0(3) . . ?
O9 P1 O10 109.3(3) . . ?
O11 P1 O10 98.8(3) . . ?
O12 P2 O13 120.3(2) . . ?
O12 P2 O15 105.4(2) . . ?
O13 P2 O15 109.7(2) . . ?
O12 P2 O14 110.7(2) . . ?
O13 P2 O14 104.8(2) . . ?
O15 P2 O14 105.1(2) . . ?
O17 P3 O16 116.0(2) . . ?
O17 P3 O19 111.3(2) . . ?
O16 P3 O19 111.0(2) . . ?
O17 P3 O18 111.0(2) . . ?
O16 P3 O18 110.2(2) . . ?
O19 P3 O18 95.4(2) . . ?
O12 Tb1 O16 136.31(13) . . ?
O12 Tb1 O8 75.43(14) . . ?
O16 Tb1 O8 145.16(14) . . ?
O12 Tb1 O20 85.70(14) . . ?
O16 Tb1 O20 81.04(13) . . ?
O8 Tb1 O20 89.47(15) . . ?
O12 Tb1 O21 69.67(13) . . ?
O16 Tb1 O21 74.13(12) . . ?
O8 Tb1 O21 140.54(13) . . ?
O20 Tb1 O21 105.39(13) . . ?
O12 Tb1 N3 134.84(14) . . ?
O16 Tb1 N3 73.51(14) . . ?
O8 Tb1 N3 72.26(14) . . ?
O20 Tb1 N3 63.56(14) . . ?
O21 Tb1 N3 147.07(12) . . ?
O12 Tb1 N5 94.35(15) . . ?
O16 Tb1 N5 89.78(14) . . ?
O8 Tb1 N5 103.59(15) . . ?
O20 Tb1 N5 166.54(15) . . ?
O21 Tb1 N5 62.33(14) . . ?
N3 Tb1 N5 123.23(15) . . ?
O12 Tb1 N2 134.05(13) . . ?
O16 Tb1 N2 85.65(13) . . ?
O8 Tb1 N2 73.05(14) . . ?
O20 Tb1 N2 126.06(14) . . ?
O21 Tb1 N2 120.60(14) . . ?
N3 Tb1 N2 62.53(14) . . ?
N5 Tb1 N2 62.39(15) . . ?
O9 Tb2 O13 73.42(14) 1_455 1_455 ?
O9 Tb2 O17 137.05(14) 1_455 . ?
O13 Tb2 O17 143.28(13) 1_455 . ?
O9 Tb2 O22 85.57(14) 1_455 . ?
O13 Tb2 O22 139.81(13) 1_455 . ?
O17 Tb2 O22 73.24(13) . . ?
O9 Tb2 O23 143.70(14) 1_455 . ?
O13 Tb2 O23 79.95(13) 1_455 . ?
O17 Tb2 O23 77.87(13) . . ?
O22 Tb2 O23 99.98(13) . . ?
O9 Tb2 O24 78.19(16) 1_455 . ?
O13 Tb2 O24 75.57(14) 1_455 . ?
O17 Tb2 O24 123.17(14) . . ?
O22 Tb2 O24 66.68(14) . . ?
O23 Tb2 O24 71.53(15) . . ?
O9 Tb2 N7 80.56(15) 1_455 . ?
O13 Tb2 N7 86.59(14) 1_455 . ?
O17 Tb2 N7 81.14(13) . . ?
O22 Tb2 N7 123.87(14) . . ?
O23 Tb2 N7 122.42(14) . . ?
O24 Tb2 N7 155.38(15) . . ?
O9 Tb2 N8 67.99(14) 1_455 . ?
O13 Tb2 N8 132.60(13) 1_455 . ?
O17 Tb2 N8 69.12(13) . . ?
O22 Tb2 N8 63.11(14) . . ?
O23 Tb2 N8 145.94(13) . . ?
O24 Tb2 N8 120.31(15) . . ?
N7 Tb2 N8 61.22(15) . . ?
O9 Tb2 N10 124.77(14) 1_455 . ?
O13 Tb2 N10 66.33(13) 1_455 . ?
O17 Tb2 N10 77.44(13) . . ?
O22 Tb2 N10 148.40(13) . . ?
O23 Tb2 N10 61.95(13) . . ?
O24 Tb2 N10 123.27(15) . . ?
N7 Tb2 N10 61.36(14) . . ?
N8 Tb2 N10 116.42(15) . . ?
O4B Cl1B O2B 122.3(15) . . ?
O4B Cl1B O1B 111.6(13) . . ?
O2B Cl1B O1B 105.5(12) . . ?
O4B Cl1B O3B 114.2(14) . . ?
O2B Cl1B O3B 102.2(12) . . ?
O1B Cl1B O3B 97.9(12) . . ?
O1Y Cl1Y O3Y 113(2) . . ?
O1Y Cl1Y O4Y 124(2) . . ?
O3Y Cl1Y O4Y 105(2) . . ?
O1Y Cl1Y O2Y 107.4(17) . . ?
O3Y Cl1Y O2Y 102.3(19) . . ?
O4Y Cl1Y O2Y 102.7(18) . . ?
O3A Cl1A O1A 112.8(13) . . ?
O3A Cl1A O2A 111.8(11) . . ?
O1A Cl1A O2A 106.0(12) . . ?
O3A Cl1A O4A 109.9(11) . . ?
O1A Cl1A O4A 110.1(11) . . ?
O2A Cl1A O4A 105.9(9) . . ?
O4Z Cl1Z O1Z 108(4) . . ?
O4Z Cl1Z O2Z 113(3) . . ?
O1Z Cl1Z O2Z 117(4) . . ?
O4Z Cl1Z O3Z 105(3) . . ?
O1Z Cl1Z O3Z 109(3) . . ?
O2Z Cl1Z O3Z 104(3) . . ?

_refine_diff_density_max         1.064
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.118

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1979976'
loop_
_audit_author_name
_audit_author_address
'Guo Peng'
;Nanjing Tech University
China
;
_audit_update_record             
;
2020-01-26 deposited with the CCDC.	2020-03-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C83 H76 N10 O17 P3 Yb2, 2(Cl O4), N O3, 3(C H4 O)'
_chemical_formula_sum            'C86 H88 Cl2 N11 O31 P3 Yb2'
_chemical_formula_weight         2281.56

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'
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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.9888(6)
_cell_length_b                   25.3643(10)
_cell_length_c                   28.8567(13)
_cell_angle_alpha                90
_cell_angle_beta                 99.708(2)
_cell_angle_gamma                90
_cell_volume                     9370.8(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9942
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      25.37

_exptl_crystal_description       column
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_F_000             4592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.179
_shelx_estimated_absorpt_T_min   0.581
_shelx_estimated_absorpt_T_max   0.812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5590
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47242
_diffrn_reflns_av_unetI/netI     0.0830
_diffrn_reflns_av_R_equivalents  0.0727
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.816
_diffrn_reflns_theta_max         25.394
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             17009
_reflns_number_gt                12586
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1296P)²+5.9504P] 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         17009
_refine_ls_number_parameters     1316
_refine_ls_number_restraints     426
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0715
_refine_ls_wR_factor_ref         0.2275
_refine_ls_wR_factor_gt          0.2078
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_restrained_S_all      1.182
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.3090(11) 0.1374(5) 0.2879(5) 0.039(3) Uani 1 1 d . . . . .
C2 C 1.3501(11) 0.1004(5) 0.3216(5) 0.039(3) Uani 1 1 d . . . . .
H2A H 1.3672 0.0658 0.3130 0.047 Uiso 1 1 calc R U . . .
C3 C 1.3651(12) 0.1160(5) 0.3684(5) 0.045(4) Uani 1 1 d . . . . .
H3A H 1.3913 0.0914 0.3923 0.054 Uiso 1 1 calc R U . . .
C4 C 1.3430(12) 0.1655(6) 0.3806(6) 0.049(4) Uani 1 1 d . . . . .
H4A H 1.3557 0.1760 0.4126 0.059 Uiso 1 1 calc R U . . .
C5 C 1.3023(10) 0.2005(5) 0.3463(6) 0.041(4) Uani 1 1 d . . . . .
H5A H 1.2848 0.2350 0.3550 0.049 Uiso 1 1 calc R U . . .
C6 C 1.2859(9) 0.1868(5) 0.2994(5) 0.034(3) Uani 1 1 d . . . . .
H6A H 1.2591 0.2117 0.2758 0.041 Uiso 1 1 calc R U . . .
C7 C 1.2661(11) 0.0668(5) 0.1395(5) 0.036(3) Uani 1 1 d D U . . .
C8 C 1.2500(12) 0.0662(6) 0.0912(5) 0.054(4) Uani 1 1 d D U . . .
H8A H 1.2705 0.0949 0.0737 0.065 Uiso 1 1 calc R U . . .
C9 C 1.2019(14) 0.0214(6) 0.0692(7) 0.069(4) Uani 1 1 d D U . . .
H9A H 1.1913 0.0193 0.0358 0.082 Uiso 1 1 calc R U . . .
C10 C 1.1699(13) -0.0193(6) 0.0941(6) 0.065(4) Uani 1 1 d D U . . .
H10A H 1.1361 -0.0493 0.0787 0.078 Uiso 1 1 calc R U . . .
C11 C 1.1880(13) -0.0156(5) 0.1420(6) 0.058(4) Uani 1 1 d D U . . .
H11A H 1.1665 -0.0436 0.1601 0.070 Uiso 1 1 calc R U . . .
C12 C 1.2369(11) 0.0278(5) 0.1646(5) 0.043(3) Uani 1 1 d D U . . .
H12A H 1.2493 0.0297 0.1979 0.051 Uiso 1 1 calc R U . . .
C13 C 1.2374(9) 0.3358(4) 0.2925(4) 0.026(3) Uani 1 1 d . . . . .
C14 C 1.1296(10) 0.3383(6) 0.2820(5) 0.038(3) Uani 1 1 d . . . . .
H14A H 1.0931 0.3340 0.2509 0.046 Uiso 1 1 calc R U . . .
C15 C 1.0775(10) 0.3475(5) 0.3197(5) 0.037(3) Uani 1 1 d . U . . .
H15A H 1.0033 0.3491 0.3143 0.044 Uiso 1 1 calc R U . . .
C16 C 1.1309(12) 0.3544(5) 0.3646(6) 0.046(4) Uani 1 1 d . . . . .
H16A H 1.0936 0.3618 0.3895 0.056 Uiso 1 1 calc R U . . .
C17 C 1.2387(10) 0.3507(5) 0.3738(5) 0.035(3) Uani 1 1 d . . . . .
H17A H 1.2752 0.3538 0.4051 0.042 Uiso 1 1 calc R U . . .
C18 C 1.2928(9) 0.3424(5) 0.3370(5) 0.029(3) Uani 1 1 d . . . . .
H18A H 1.3669 0.3413 0.3425 0.035 Uiso 1 1 calc R U . . .
C19 C 1.2581(9) 0.4077(4) 0.1727(5) 0.028(3) Uani 1 1 d . . . . .
C20 C 1.2998(12) 0.4162(5) 0.1333(6) 0.053(5) Uani 1 1 d . . . . .
H20A H 1.2999 0.3886 0.1110 0.064 Uiso 1 1 calc R U . . .
C21 C 1.3414(13) 0.4639(7) 0.1253(9) 0.077(7) Uani 1 1 d . . . . .
H21A H 1.3631 0.4709 0.0961 0.092 Uiso 1 1 calc R U . . .
C22 C 1.3516(13) 0.5010(6) 0.1588(9) 0.068(6) Uani 1 1 d . . . . .
H22A H 1.3869 0.5328 0.1540 0.082 Uiso 1 1 calc R U . . .
C23 C 1.3132(15) 0.4947(6) 0.1996(8) 0.070(6) Uani 1 1 d . . . . .
H23A H 1.3178 0.5222 0.2222 0.084 Uiso 1 1 calc R U . . .
C24 C 1.2665(11) 0.4460(5) 0.2071(6) 0.044(4) Uani 1 1 d . . . . .
H24A H 1.2411 0.4396 0.2356 0.053 Uiso 1 1 calc R U . . .
C25 C 0.7420(9) 0.2675(6) 0.0816(5) 0.032(3) Uani 1 1 d . . . . .
C26 C 0.7310(10) 0.2122(6) 0.0768(5) 0.038(3) Uani 1 1 d . . . . .
H26A H 0.7324 0.1899 0.1033 0.046 Uiso 1 1 calc R U . . .
C27 C 0.7180(11) 0.1919(7) 0.0312(6) 0.050(4) Uani 1 1 d . . . . .
H27A H 0.7120 0.1549 0.0260 0.060 Uiso 1 1 calc R U . . .
C28 C 0.7139(12) 0.2266(8) -0.0071(6) 0.062(5) Uani 1 1 d . . . . .
H28A H 0.7034 0.2130 -0.0381 0.074 Uiso 1 1 calc R U . . .
C29 C 0.7248(16) 0.2802(10) -0.0001(6) 0.083(7) Uani 1 1 d . . . . .
H29A H 0.7220 0.3028 -0.0265 0.100 Uiso 1 1 calc R U . . .
C30 C 0.7397(11) 0.3018(6) 0.0445(5) 0.042(3) Uani 1 1 d . . . . .
H30A H 0.7479 0.3387 0.0494 0.051 Uiso 1 1 calc R U . . .
C31 C 0.8012(8) 0.3128(5) 0.2552(4) 0.026(3) Uani 1 1 d . . . . .
C32 C 0.7992(9) 0.3627(6) 0.2755(6) 0.042(4) Uani 1 1 d . . . . .
H32A H 0.7957 0.3938 0.2569 0.051 Uiso 1 1 calc R U . . .
C33 C 0.8025(11) 0.3652(8) 0.3236(6) 0.058(5) Uani 1 1 d . . . . .
H33A H 0.7990 0.3987 0.3380 0.069 Uiso 1 1 calc R U . . .
C34 C 0.8109(11) 0.3204(9) 0.3519(6) 0.063(6) Uani 1 1 d . . . . .
H34A H 0.8156 0.3229 0.3850 0.076 Uiso 1 1 calc R U . . .
C35 C 0.8119(10) 0.2734(7) 0.3305(5) 0.050(4) Uani 1 1 d . . . . .
H35A H 0.8155 0.2425 0.3494 0.060 Uiso 1 1 calc R U . . .
C36 C 0.8082(9) 0.2672(5) 0.2826(4) 0.030(3) Uani 1 1 d . . . . .
H36A H 0.8103 0.2332 0.2689 0.036 Uiso 1 1 calc R U . . .
C37 C 0.9684(8) 0.1030(4) 0.1230(4) 0.018(2) Uani 1 1 d . U . . .
C38 C 0.9519(9) 0.0648(4) 0.0879(4) 0.028(3) Uani 1 1 d . . . . .
H38A H 0.9401 0.0293 0.0959 0.033 Uiso 1 1 calc R U . . .
C39 C 0.9527(11) 0.0778(5) 0.0424(5) 0.036(3) Uani 1 1 d . . . . .
H39A H 0.9417 0.0518 0.0184 0.043 Uiso 1 1 calc R U . . .
C40 C 0.9703(10) 0.1313(5) 0.0318(5) 0.031(3) Uani 1 1 d . . . . .
H40A H 0.9691 0.1422 0.0002 0.038 Uiso 1 1 calc R U . . .
C41 C 0.9890(7) 0.1668(4) 0.0678(4) 0.017(2) Uani 1 1 d . . . . .
C42 C 0.9698(8) 0.0896(4) 0.1728(4) 0.019(2) Uani 1 1 d . U . . .
C43 C 1.0086(8) 0.1677(4) 0.2750(4) 0.018(2) Uani 1 1 d . . . . .
C44 C 0.9959(9) 0.1659(5) 0.3245(4) 0.025(3) Uani 1 1 d . . . . .
C45 C 1.0354(11) 0.2081(5) 0.3529(5) 0.035(3) Uani 1 1 d . . . . .
H45A H 1.0714 0.2356 0.3400 0.043 Uiso 1 1 calc R U . . .
C46 C 1.0234(12) 0.2107(5) 0.3986(5) 0.041(3) Uani 1 1 d . . . . .
H46A H 1.0507 0.2401 0.4171 0.049 Uiso 1 1 calc R U . . .
C47 C 0.9730(13) 0.1720(6) 0.4184(5) 0.050(4) Uani 1 1 d . . . . .
H47A H 0.9639 0.1744 0.4503 0.061 Uiso 1 1 calc R U . . .
C48 C 0.9347(17) 0.1287(7) 0.3910(5) 0.068(6) Uani 1 1 d . . . . .
H48A H 0.9001 0.1009 0.4043 0.082 Uiso 1 1 calc R U . . .
C49 C 0.9472(13) 0.1264(6) 0.3445(5) 0.050(4) Uani 1 1 d . . . . .
H49A H 0.9214 0.0968 0.3261 0.060 Uiso 1 1 calc R U . . .
C50 C 0.9596(10) 0.0343(5) 0.1873(5) 0.031(3) Uani 1 1 d . . . . .
H50A H 0.9786 0.0316 0.2216 0.046 Uiso 1 1 calc R U . . .
H50B H 1.0062 0.0119 0.1724 0.046 Uiso 1 1 calc R U . . .
H50C H 0.8873 0.0226 0.1776 0.046 Uiso 1 1 calc R U . . .
C51 C 1.0039(8) 0.2236(4) 0.0582(4) 0.021(2) Uani 1 1 d . . . . .
C52 C 0.9965(8) 0.3332(4) 0.1310(4) 0.014(2) Uani 1 1 d . . . . .
C53 C 0.9870(8) 0.3920(4) 0.1273(4) 0.022(2) Uani 1 1 d . . . . .
C54 C 0.9297(10) 0.4170(4) 0.1568(5) 0.031(3) Uani 1 1 d . . . . .
H54A H 0.8992 0.3974 0.1791 0.037 Uiso 1 1 calc R U . . .
C55 C 0.9169(11) 0.4718(5) 0.1536(5) 0.041(3) Uani 1 1 d . . . . .
H55A H 0.8792 0.4897 0.1744 0.049 Uiso 1 1 calc R U . . .
C56 C 0.9590(11) 0.5000(5) 0.1202(5) 0.039(3) Uani 1 1 d . . . . .
H56A H 0.9461 0.5368 0.1169 0.047 Uiso 1 1 calc R U . . .
C57 C 1.0183(13) 0.4759(5) 0.0923(5) 0.047(4) Uani 1 1 d . . . . .
H57A H 1.0508 0.4960 0.0710 0.056 Uiso 1 1 calc R U . . .
C58 C 1.0315(11) 0.4206(5) 0.0950(5) 0.036(3) Uani 1 1 d . . . . .
H58A H 1.0708 0.4031 0.0747 0.043 Uiso 1 1 calc R U . . .
C59 C 1.0108(12) 0.2425(5) 0.0110(5) 0.035(3) Uani 1 1 d . . . . .
H59A H 1.0251 0.2805 0.0121 0.053 Uiso 1 1 calc R U . . .
H59B H 0.9445 0.2358 -0.0100 0.053 Uiso 1 1 calc R U . . .
H59C H 1.0673 0.2240 -0.0008 0.053 Uiso 1 1 calc R U . . .
C60 C 0.5631(8) 0.2066(4) 0.2928(4) 0.017(2) Uani 1 1 d . U . . .
C61 C 0.5710(9) 0.2100(5) 0.3410(5) 0.031(3) Uani 1 1 d . . . . .
H61A H 0.5796 0.1790 0.3598 0.037 Uiso 1 1 calc R U . . .
C62 C 0.5660(9) 0.2605(5) 0.3624(4) 0.029(3) Uani 1 1 d . U . . .
H62A H 0.5707 0.2641 0.3954 0.034 Uiso 1 1 calc R U . . .
C63 C 0.5546(8) 0.3027(5) 0.3338(4) 0.025(3) Uani 1 1 d . . . . .
H63A H 0.5533 0.3370 0.3469 0.030 Uiso 1 1 calc R U . . .
C64 C 0.5448(8) 0.2970(4) 0.2864(4) 0.020(2) Uani 1 1 d . . . . .
C65 C 0.5767(7) 0.1570(4) 0.2683(4) 0.018(2) Uani 1 1 d . . . . .
C66 C 0.5615(8) 0.1272(4) 0.1484(4) 0.018(2) Uani 1 1 d . U . . .
C67 C 0.5885(10) 0.0855(5) 0.1170(5) 0.032(3) Uani 1 1 d . . . . .
C68 C 0.5432(14) 0.0877(6) 0.0709(6) 0.055(4) Uani 1 1 d . . . . .
H68A H 0.4921 0.1138 0.0604 0.066 Uiso 1 1 calc R U . . .
C69 C 0.5724(17) 0.0513(7) 0.0392(7) 0.078(6) Uani 1 1 d . . . . .
H69A H 0.5429 0.0533 0.0068 0.094 Uiso 1 1 calc R U . . .
C70 C 0.6436(14) 0.0124(6) 0.0548(7) 0.063(5) Uani 1 1 d . . . . .
H70A H 0.6596 -0.0136 0.0335 0.075 Uiso 1 1 calc R U . . .
C71 C 0.6921(11) 0.0109(6) 0.1012(6) 0.045(4) Uani 1 1 d . . . . .
H71A H 0.7433 -0.0152 0.1115 0.054 Uiso 1 1 calc R U . . .
C72 C 0.6654(11) 0.0479(6) 0.1329(5) 0.044(4) Uani 1 1 d . . . . .
H72A H 0.6989 0.0477 0.1649 0.052 Uiso 1 1 calc R U . . .
C73 C 0.6095(12) 0.1082(5) 0.2960(5) 0.039(3) Uani 1 1 d . . . . .
H73A H 0.6717 0.0933 0.2859 0.058 Uiso 1 1 calc R U . . .
H73B H 0.5527 0.0823 0.2908 0.058 Uiso 1 1 calc R U . . .
H73C H 0.6256 0.1169 0.3295 0.058 Uiso 1 1 calc R U . . .
C74 C 0.5423(8) 0.3443(4) 0.2546(4) 0.016(2) Uani 1 1 d . U . . .
C75 C 0.5503(8) 0.3554(4) 0.1348(4) 0.023(2) Uani 1 1 d . . . . .
C76 C 0.5714(8) 0.3934(4) 0.0990(4) 0.020(2) Uani 1 1 d . . . . .
C77 C 0.5180(12) 0.3891(5) 0.0539(5) 0.042(3) Uani 1 1 d . . . . .
H77A H 0.4680 0.3619 0.0457 0.051 Uiso 1 1 calc R U . . .
C78 C 0.5380(13) 0.4252(5) 0.0201(5) 0.048(4) Uani 1 1 d . . . . .
H78A H 0.4997 0.4233 -0.0109 0.058 Uiso 1 1 calc R U . . .
C79 C 0.6122(14) 0.4632(6) 0.0313(6) 0.053(4) Uani 1 1 d . . . . .
H79A H 0.6289 0.4860 0.0075 0.064 Uiso 1 1 calc R U . . .
C80 C 0.6622(12) 0.4685(6) 0.0763(5) 0.048(4) Uani 1 1 d . . . . .
H80A H 0.7110 0.4963 0.0842 0.057 Uiso 1 1 calc R U . . .
C81 C 0.6430(9) 0.4340(5) 0.1107(5) 0.031(3) Uani 1 1 d . . . . .
H81A H 0.6784 0.4379 0.1421 0.037 Uiso 1 1 calc R U . . .
C82 C 0.5308(9) 0.3992(4) 0.2723(4) 0.024(3) Uani 1 1 d . . . . .
H82A H 0.5012 0.4220 0.2459 0.036 Uiso 1 1 calc R U . . .
H82B H 0.5994 0.4127 0.2867 0.036 Uiso 1 1 calc R U . . .
H82C H 0.4842 0.3988 0.2957 0.036 Uiso 1 1 calc R U . . .
C83 C 0.2883(13) 0.2644(7) 0.0821(6) 0.065(5) Uani 1 1 d . . . . .
H83A H 0.2201 0.2521 0.0880 0.098 Uiso 1 1 calc R U . . .
H83B H 0.2898 0.2632 0.0483 0.098 Uiso 1 1 calc R U . . .
H83C H 0.2998 0.3007 0.0934 0.098 Uiso 1 1 calc R U . . .
C84 C 0.4111(17) 0.2048(10) 0.9917(8) 0.096(8) Uani 1 1 d . . . . .
H84A H 0.4574 0.2290 1.0118 0.144 Uiso 1 1 calc R U . . .
H84B H 0.3620 0.2250 0.9690 0.144 Uiso 1 1 calc R U . . .
H84C H 0.4528 0.1817 0.9749 0.144 Uiso 1 1 calc R U . . .
C85 C 0.9968(18) 0.4766(8) 0.2964(12) 0.141(13) Uani 1 1 d . . . . .
H85A H 1.0500 0.4721 0.2763 0.212 Uiso 1 1 calc R U . . .
H85B H 0.9613 0.4429 0.2990 0.212 Uiso 1 1 calc R U . . .
H85C H 1.0303 0.4883 0.3277 0.212 Uiso 1 1 calc R U . . .
C86 C 0.8594(15) 0.4090(7) 0.9967(7) 0.077(6) Uani 1 1 d D . . . .
H86A H 0.8205 0.4091 1.0230 0.116 Uiso 1 1 calc R U . . .
H86B H 0.8104 0.4060 0.9670 0.116 Uiso 1 1 calc R U . . .
H86C H 0.8991 0.4419 0.9969 0.116 Uiso 1 1 calc R U . . .
N1 N 0.6671(10) 0.5071(4) 0.2235(4) 0.037(3) Uani 1 1 d . . . . .
N2 N 0.9868(6) 0.1536(3) 0.1131(3) 0.0139(18) Uani 1 1 d . U . . .
N3 N 0.9796(7) 0.1308(3) 0.2002(3) 0.019(2) Uani 1 1 d . . . . .
N4 N 0.9791(7) 0.1243(3) 0.2474(3) 0.0180(19) Uani 1 1 d . . . . .
H4 H 0.9611 0.0943 0.2592 0.022 Uiso 1 1 calc R U . . .
N5 N 1.0082(7) 0.2527(3) 0.0950(4) 0.022(2) Uani 1 1 d . . . . .
N6 N 1.0086(7) 0.3077(3) 0.0908(3) 0.021(2) Uani 1 1 d . . . . .
H6 H 1.0159 0.3241 0.0647 0.025 Uiso 1 1 calc R U . . .
N7 N 0.5429(7) 0.2498(3) 0.2646(3) 0.020(2) Uani 1 1 d . . . . .
N8 N 0.5651(7) 0.1620(3) 0.2231(3) 0.019(2) Uani 1 1 d . . . . .
N9 N 0.5824(7) 0.1190(3) 0.1949(4) 0.022(2) Uani 1 1 d . . . . .
H9 H 0.6056 0.0885 0.2070 0.026 Uiso 1 1 calc R U . . .
N10 N 0.5527(6) 0.3326(3) 0.2121(3) 0.0115(17) Uani 1 1 d . U . . .
N11 N 0.5591(7) 0.3713(3) 0.1799(3) 0.018(2) Uani 1 1 d . . . . .
H11 H 0.5684 0.4047 0.1880 0.022 Uiso 1 1 calc R U . . .
O5 O 0.5790(9) 0.4962(4) 0.2032(4) 0.054(3) Uani 1 1 d . . . . .
O6 O 0.7401(9) 0.4733(4) 0.2283(5) 0.066(3) Uani 1 1 d . . . . .
O7 O 0.6903(7) 0.5531(4) 0.2430(4) 0.044(2) Uani 1 1 d . . . . .
O8 O 1.1743(5) 0.1649(3) 0.1766(3) 0.0254(18) Uani 1 1 d . U . . .
O9 O 1.3630(6) 0.1942(3) 0.2021(3) 0.0264(18) Uani 1 1 d . U . . .
O10 O 1.2937(10) 0.1176(4) 0.2417(4) 0.060(3) Uani 1 1 d . . . . .
O11 O 1.3241(6) 0.1099(3) 0.1614(4) 0.034(2) Uani 1 1 d . . . . .
O12 O 1.1778(6) 0.2690(3) 0.2008(3) 0.0211(17) Uani 1 1 d . . . . .
O13 O 1.3575(5) 0.3003(3) 0.1841(3) 0.0165(15) Uani 1 1 d . U . . .
O14 O 1.3007(6) 0.3254(3) 0.2572(3) 0.0273(18) Uani 1 1 d . . . . .
O15 O 1.2050(6) 0.3618(3) 0.1796(3) 0.0243(18) Uani 1 1 d . . . . .
O16 O 0.8627(5) 0.2243(3) 0.1801(2) 0.0133(14) Uani 1 1 d . U . . .
O17 O 0.6708(5) 0.2372(3) 0.1808(3) 0.0171(15) Uani 1 1 d . U . . .
O18 O 0.7611(6) 0.2917(3) 0.1258(3) 0.0221(17) Uani 1 1 d . . . . .
O19 O 0.7967(6) 0.3126(3) 0.2068(3) 0.0237(17) Uani 1 1 d . . . . .
O20 O 1.0440(5) 0.2067(3) 0.2564(3) 0.0186(16) Uani 1 1 d . . . . .
O21 O 0.9921(5) 0.3104(3) 0.1675(2) 0.0115(14) Uani 1 1 d . U . . .
O22 O 0.5210(5) 0.1693(3) 0.1323(3) 0.0188(16) Uani 1 1 d . . . . .
O23 O 0.5232(6) 0.3082(3) 0.1239(3) 0.0182(16) Uani 1 1 d . . . . .
O24 O 0.3662(7) 0.2322(3) 0.1056(3) 0.038(2) Uani 1 1 d . . . . .
H24B H 0.3732 0.2036 0.0912 0.045 Uiso 1 1 d R U . . .
O25 O 0.3539(10) 0.1733(5) 1.0203(4) 0.068(3) Uani 1 1 d . . . . .
H25A H 0.3046 0.1571 1.0030 0.081 Uiso 1 1 d R U . . .
O26 O 0.9247(9) 0.5140(4) 0.2768(5) 0.066(3) Uani 1 1 d . . . . .
H26B H 0.8703 0.4987 0.2628 0.079 Uiso 1 1 d R U . . .
O27 O 0.9326(8) 0.3634(4) 1.0016(4) 0.053(3) Uani 1 1 d D . . . .
H27B H 0.9895 0.3714 0.9929 0.064 Uiso 1 1 d R U . . .
P1 P 1.2842(2) 0.15218(10) 0.19477(11) 0.0206(6) Uani 1 1 d . . . . .
P2 P 1.2609(2) 0.31002(10) 0.20374(11) 0.0178(6) Uani 1 1 d . . . . .
P3 P 0.7716(2) 0.26090(10) 0.17473(10) 0.0170(6) Uani 1 1 d . . . . .
Yb1 Yb 1.03592(3) 0.21874(2) 0.17708(2) 0.01340(14) Uani 1 1 d . . . . .
Yb2 Yb 0.49142(3) 0.24264(2) 0.17789(2) 0.01531(15) Uani 1 1 d . . . . .
Cl1B Cl 0.1902(17) 0.3706(7) 0.9686(7) 0.069(3) Uani 0.634(14) 1 d . U P A 1
O1B O 0.1888(18) 0.3593(11) 1.0188(9) 0.087(6) Uani 0.634(14) 1 d . U P A 1
O2B O 0.0875(17) 0.3769(10) 0.9456(8) 0.087(5) Uani 0.634(14) 1 d . U P A 1
O3B O 0.213(2) 0.3201(10) 0.9539(10) 0.111(8) Uani 0.634(14) 1 d . U P A 1
O4B O 0.261(2) 0.4091(12) 0.9622(11) 0.106(6) Uani 0.634(14) 1 d . U P A 1
Cl1Y Cl 0.185(3) 0.3859(14) 0.9735(14) 0.080(5) Uani 0.366(14) 1 d . U P A 2
O1Y O 0.131(3) 0.4275(18) 0.9844(14) 0.091(6) Uani 0.366(14) 1 d . U P A 2
O2Y O 0.179(3) 0.3912(16) 0.9203(14) 0.087(8) Uani 0.366(14) 1 d . U P A 2
O3Y O 0.138(4) 0.360(2) 1.0002(18) 0.096(6) Uani 0.366(14) 1 d . U P A 2
O4Y O 0.289(3) 0.3913(19) 0.9921(16) 0.090(8) Uani 0.366(14) 1 d . U P A 2
Cl1A Cl 0.620(2) 0.4051(17) 0.4318(16) 0.036(4) Uani 0.57(3) 1 d . U P B 3
O1A O 0.574(3) 0.4460(17) 0.4579(14) 0.039(7) Uani 0.57(3) 1 d . U P B 3
O2A O 0.598(2) 0.4284(10) 0.3849(10) 0.034(5) Uani 0.57(3) 1 d . U P B 3
O3A O 0.561(2) 0.3587(9) 0.4334(9) 0.051(5) Uani 0.57(3) 1 d . U P B 3
O4A O 0.7258(17) 0.3945(10) 0.4489(9) 0.053(5) Uani 0.57(3) 1 d . U P B 3
Cl1Z Cl 0.600(3) 0.404(3) 0.432(2) 0.037(5) Uani 0.43(3) 1 d . U P B 4
O1Z O 0.606(3) 0.446(2) 0.4655(16) 0.029(7) Uani 0.43(3) 1 d . U P B 4
O2Z O 0.634(3) 0.4174(14) 0.3873(14) 0.038(7) Uani 0.43(3) 1 d . U P B 4
O3Z O 0.510(2) 0.3728(11) 0.4239(10) 0.034(6) Uani 0.43(3) 1 d . U P B 4
O4Z O 0.685(3) 0.3740(14) 0.4510(14) 0.069(7) Uani 0.43(3) 1 d . U P B 4


_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
C1 C6 1.343(19) . ?
C1 C2 1.392(19) . ?
C1 O10 1.408(17) . ?
C2 C3 1.39(2) . ?
C2 H2A 0.9500 . ?
C3 C4 1.35(2) . ?
C3 H3A 0.9500 . ?
C4 C5 1.37(2) . ?
C4 H4A 0.9500 . ?
C5 C6 1.38(2) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C12 1.319(18) . ?
C7 C8 1.373(15) . ?
C7 O11 1.416(15) . ?
C8 C9 1.398(16) . ?
C8 H8A 0.9500 . ?
C9 C10 1.364(16) . ?
C9 H9A 0.9500 . ?
C10 C11 1.364(16) . ?
C10 H10A 0.9500 . ?
C11 C12 1.380(15) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C18 1.371(18) . ?
C13 C14 1.384(17) . ?
C13 O14 1.438(13) . ?
C14 C15 1.394(17) . ?
C14 H14A 0.9500 . ?
C15 C16 1.37(2) . ?
C15 H15A 0.9500 . ?
C16 C17 1.38(2) . ?
C16 H16A 0.9500 . ?
C17 C18 1.386(17) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C20 1.358(19) . ?
C19 C24 1.380(19) . ?
C19 O15 1.386(12) . ?
C20 C21 1.36(2) . ?
C20 H20A 0.9500 . ?
C21 C22 1.34(3) . ?
C21 H21A 0.9500 . ?
C22 C23 1.36(3) . ?
C22 H22A 0.9500 . ?
C23 C24 1.41(2) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C25 C30 1.377(19) . ?
C25 O18 1.399(15) . ?
C25 C26 1.412(19) . ?
C26 C27 1.397(19) . ?
C26 H26A 0.9500 . ?
C27 C28 1.41(2) . ?
C27 H27A 0.9500 . ?
C28 C29 1.38(3) . ?
C28 H28A 0.9500 . ?
C29 C30 1.38(2) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 O19 1.387(14) . ?
C31 C36 1.395(18) . ?
C31 C32 1.398(18) . ?
C32 C33 1.38(2) . ?
C32 H32A 0.9500 . ?
C33 C34 1.39(3) . ?
C33 H33A 0.9500 . ?
C34 C35 1.34(2) . ?
C34 H34A 0.9500 . ?
C35 C36 1.384(19) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C37 N2 1.344(13) . ?
C37 C38 1.393(16) . ?
C37 C42 1.474(15) . ?
C38 C39 1.353(18) . ?
C38 H38A 0.9500 . ?
C39 C40 1.419(17) . ?
C39 H39A 0.9500 . ?
C40 C41 1.367(16) . ?
C40 H40A 0.9500 . ?
C41 N2 1.354(14) . ?
C41 C51 1.486(14) . ?
C42 N3 1.304(14) . ?
C42 C50 1.477(16) . ?
C43 O20 1.249(13) . ?
C43 N4 1.376(14) . ?
C43 C44 1.467(15) . ?
C43 Yb1 3.181(11) . ?
C44 C49 1.362(17) . ?
C44 C45 1.394(18) . ?
C45 C46 1.355(18) . ?
C45 H45A 0.9500 . ?
C46 C47 1.36(2) . ?
C46 H46A 0.9500 . ?
C47 C48 1.39(2) . ?
C47 H47A 0.9500 . ?
C48 C49 1.380(19) . ?
C48 H48A 0.9500 . ?
C49 H49A 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 N5 1.285(14) . ?
C51 C59 1.463(16) . ?
C52 O21 1.212(12) . ?
C52 N6 1.361(13) . ?
C52 C53 1.500(13) . ?
C52 Yb1 3.197(10) . ?
C53 C54 1.378(16) . ?
C53 C58 1.382(16) . ?
C54 C55 1.401(16) . ?
C54 H54A 0.9500 . ?
C55 C56 1.385(19) . ?
C55 H55A 0.9500 . ?
C56 C57 1.351(19) . ?
C56 H56A 0.9500 . ?
C57 C58 1.414(17) . ?
C57 H57A 0.9500 . ?
C58 H58A 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 N7 1.365(14) . ?
C60 C61 1.380(17) . ?
C60 C65 1.468(15) . ?
C61 C62 1.428(17) . ?
C61 H61A 0.9500 . ?
C62 C63 1.343(17) . ?
C62 H62A 0.9500 . ?
C63 C64 1.361(16) . ?
C63 H63A 0.9500 . ?
C64 N7 1.351(13) . ?
C64 C74 1.506(15) . ?
C65 N8 1.294(14) . ?
C65 C73 1.496(16) . ?
C66 O22 1.246(13) . ?
C66 N9 1.341(15) . ?
C66 C67 1.473(15) . ?
C67 C68 1.36(2) . ?
C67 C72 1.400(17) . ?
C68 C69 1.40(2) . ?
C68 H68A 0.9500 . ?
C69 C70 1.37(2) . ?
C69 H69A 0.9500 . ?
C70 C71 1.38(2) . ?
C70 H70A 0.9500 . ?
C71 C72 1.395(19) . ?
C71 H71A 0.9500 . ?
C72 H72A 0.9500 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 N10 1.290(13) . ?
C74 C82 1.501(14) . ?
C75 O23 1.271(13) . ?
C75 N11 1.348(14) . ?
C75 C76 1.473(15) . ?
C76 C77 1.373(18) . ?
C76 C81 1.390(16) . ?
C77 C78 1.393(18) . ?
C77 H77A 0.9500 . ?
C78 C79 1.36(2) . ?
C78 H78A 0.9500 . ?
C79 C80 1.36(2) . ?
C79 H79A 0.9500 . ?
C80 C81 1.376(19) . ?
C80 H80A 0.9500 . ?
C81 H81A 0.9500 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 O24 1.386(17) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 O25 1.44(2) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 O26 1.39(2) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 O27 1.489(15) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
N1 O5 1.226(16) . ?
N1 O6 1.269(14) . ?
N1 O7 1.308(15) . ?
N2 Yb1 2.480(8) . ?
N3 N4 1.373(13) . ?
N3 Yb1 2.473(8) . ?
N4 H4 0.8800 . ?
N5 N6 1.399(12) . ?
N5 Yb1 2.490(10) . ?
N6 H6 0.8800 . ?
N7 Yb2 2.485(10) . ?
N8 N9 1.401(12) . ?
N8 Yb2 2.527(9) . ?
N9 H9 0.8800 . ?
N10 N11 1.364(12) . ?
N10 Yb2 2.560(8) . ?
N11 H11 0.8800 . ?
O8 P1 1.472(8) . ?
O8 Yb1 2.258(7) . ?
O9 P1 1.468(7) . ?
O9 Yb2 2.274(7) 1_655 ?
O10 P1 1.600(10) . ?
O11 P1 1.585(8) . ?
O12 P2 1.491(7) . ?
O12 Yb1 2.250(7) . ?
O13 P2 1.481(7) . ?
O13 Yb2 2.304(6) 1_655 ?
O14 P2 1.591(9) . ?
O15 P2 1.601(8) . ?
O16 P3 1.491(7) . ?
O16 Yb1 2.271(6) . ?
O17 P3 1.478(7) . ?
O17 Yb2 2.321(7) . ?
O18 P3 1.597(8) . ?
O19 P3 1.606(8) . ?
O20 Yb1 2.293(7) . ?
O21 Yb1 2.397(6) . ?
O22 Yb2 2.345(6) . ?
O23 Yb2 2.364(7) . ?
O24 Yb2 2.433(9) . ?
O24 H24B 0.8494 . ?
O25 H25A 0.8475 . ?
O26 H26B 0.8460 . ?
O27 H27B 0.8450 . ?
Yb2 O9 2.274(7) 1_455 ?
Yb2 O13 2.304(6) 1_455 ?
Cl1B O4B 1.38(3) . ?
Cl1B O3B 1.40(3) . ?
Cl1B O2B 1.40(3) . ?
Cl1B O1B 1.48(3) . ?
Cl1Y O3Y 1.24(6) . ?
Cl1Y O1Y 1.33(5) . ?
Cl1Y O4Y 1.38(6) . ?
Cl1Y O2Y 1.53(6) . ?
O1Y O3Y 1.76(7) . ?
Cl1A O4A 1.40(4) . ?
Cl1A O3A 1.41(4) . ?
Cl1A O2A 1.46(5) . ?
Cl1A O1A 1.47(7) . ?
Cl1Z O4Z 1.38(6) . ?
Cl1Z O3Z 1.40(5) . ?
Cl1Z O1Z 1.43(9) . ?
Cl1Z O2Z 1.47(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 122.2(14) . . ?
C6 C1 O10 124.4(13) . . ?
C2 C1 O10 113.4(12) . . ?
C3 C2 C1 117.5(13) . . ?
C3 C2 H2A 121.3 . . ?
C1 C2 H2A 121.3 . . ?
C4 C3 C2 121.2(13) . . ?
C4 C3 H3A 119.4 . . ?
C2 C3 H3A 119.4 . . ?
C3 C4 C5 119.3(15) . . ?
C3 C4 H4A 120.4 . . ?
C5 C4 H4A 120.4 . . ?
C4 C5 C6 121.7(13) . . ?
C4 C5 H5A 119.2 . . ?
C6 C5 H5A 119.2 . . ?
C1 C6 C5 118.2(12) . . ?
C1 C6 H6A 120.9 . . ?
C5 C6 H6A 120.9 . . ?
C12 C7 C8 122.7(14) . . ?
C12 C7 O11 121.0(12) . . ?
C8 C7 O11 116.1(12) . . ?
C7 C8 C9 116.8(15) . . ?
C7 C8 H8A 121.6 . . ?
C9 C8 H8A 121.6 . . ?
C10 C9 C8 121.9(17) . . ?
C10 C9 H9A 119.1 . . ?
C8 C9 H9A 119.1 . . ?
C9 C10 C11 117.8(16) . . ?
C9 C10 H10A 121.1 . . ?
C11 C10 H10A 121.1 . . ?
C10 C11 C12 121.4(16) . . ?
C10 C11 H11A 119.3 . . ?
C12 C11 H11A 119.3 . . ?
C7 C12 C11 119.4(15) . . ?
C7 C12 H12A 120.3 . . ?
C11 C12 H12A 120.3 . . ?
C18 C13 C14 123.4(11) . . ?
C18 C13 O14 114.4(10) . . ?
C14 C13 O14 122.2(12) . . ?
C13 C14 C15 116.3(13) . . ?
C13 C14 H14A 121.8 . . ?
C15 C14 H14A 121.8 . . ?
C16 C15 C14 121.5(13) . . ?
C16 C15 H15A 119.3 . . ?
C14 C15 H15A 119.3 . . ?
C15 C16 C17 120.5(12) . . ?
C15 C16 H16A 119.8 . . ?
C17 C16 H16A 119.8 . . ?
C16 C17 C18 119.3(13) . . ?
C16 C17 H17A 120.3 . . ?
C18 C17 H17A 120.3 . . ?
C13 C18 C17 118.9(11) . . ?
C13 C18 H18A 120.6 . . ?
C17 C18 H18A 120.6 . . ?
C20 C19 C24 119.8(12) . . ?
C20 C19 O15 122.2(12) . . ?
C24 C19 O15 118.0(11) . . ?
C19 C20 C21 120.5(16) . . ?
C19 C20 H20A 119.8 . . ?
C21 C20 H20A 119.8 . . ?
C22 C21 C20 119.9(18) . . ?
C22 C21 H21A 120.1 . . ?
C20 C21 H21A 120.1 . . ?
C21 C22 C23 122.4(15) . . ?
C21 C22 H22A 118.8 . . ?
C23 C22 H22A 118.8 . . ?
C22 C23 C24 117.7(17) . . ?
C22 C23 H23A 121.2 . . ?
C24 C23 H23A 121.2 . . ?
C19 C24 C23 119.4(16) . . ?
C19 C24 H24A 120.3 . . ?
C23 C24 H24A 120.3 . . ?
C30 C25 O18 114.1(12) . . ?
C30 C25 C26 124.1(13) . . ?
O18 C25 C26 121.7(11) . . ?
C27 C26 C25 117.1(14) . . ?
C27 C26 H26A 121.5 . . ?
C25 C26 H26A 121.5 . . ?
C26 C27 C28 119.3(16) . . ?
C26 C27 H27A 120.4 . . ?
C28 C27 H27A 120.4 . . ?
C29 C28 C27 121.0(16) . . ?
C29 C28 H28A 119.5 . . ?
C27 C28 H28A 119.5 . . ?
C28 C29 C30 121.4(18) . . ?
C28 C29 H29A 119.3 . . ?
C30 C29 H29A 119.3 . . ?
C25 C30 C29 117.1(17) . . ?
C25 C30 H30A 121.5 . . ?
C29 C30 H30A 121.5 . . ?
O19 C31 C36 123.8(10) . . ?
O19 C31 C32 115.1(12) . . ?
C36 C31 C32 121.1(13) . . ?
C33 C32 C31 117.5(15) . . ?
C33 C32 H32A 121.3 . . ?
C31 C32 H32A 121.3 . . ?
C32 C33 C34 122.5(15) . . ?
C32 C33 H33A 118.7 . . ?
C34 C33 H33A 118.7 . . ?
C35 C34 C33 117.5(15) . . ?
C35 C34 H34A 121.3 . . ?
C33 C34 H34A 121.3 . . ?
C34 C35 C36 123.9(17) . . ?
C34 C35 H35A 118.0 . . ?
C36 C35 H35A 118.0 . . ?
C35 C36 C31 117.5(13) . . ?
C35 C36 H36A 121.3 . . ?
C31 C36 H36A 121.3 . . ?
N2 C37 C38 121.4(10) . . ?
N2 C37 C42 117.0(9) . . ?
C38 C37 C42 121.6(10) . . ?
C39 C38 C37 120.7(11) . . ?
C39 C38 H38A 119.6 . . ?
C37 C38 H38A 119.6 . . ?
C38 C39 C40 118.0(11) . . ?
C38 C39 H39A 121.0 . . ?
C40 C39 H39A 121.0 . . ?
C41 C40 C39 118.7(11) . . ?
C41 C40 H40A 120.7 . . ?
C39 C40 H40A 120.7 . . ?
N2 C41 C40 122.8(10) . . ?
N2 C41 C51 116.4(9) . . ?
C40 C41 C51 120.6(10) . . ?
N3 C42 C37 113.0(10) . . ?
N3 C42 C50 126.5(10) . . ?
C37 C42 C50 120.6(10) . . ?
O20 C43 N4 118.2(9) . . ?
O20 C43 C44 123.7(10) . . ?
N4 C43 C44 118.1(10) . . ?
O20 C43 Yb1 36.1(5) . . ?
N4 C43 Yb1 82.8(6) . . ?
C44 C43 Yb1 157.8(7) . . ?
C49 C44 C45 117.7(12) . . ?
C49 C44 C43 125.0(12) . . ?
C45 C44 C43 117.3(11) . . ?
C46 C45 C44 121.3(13) . . ?
C46 C45 H45A 119.4 . . ?
C44 C45 H45A 119.4 . . ?
C45 C46 C47 121.0(13) . . ?
C45 C46 H46A 119.5 . . ?
C47 C46 H46A 119.5 . . ?
C46 C47 C48 118.9(13) . . ?
C46 C47 H47A 120.5 . . ?
C48 C47 H47A 120.5 . . ?
C49 C48 C47 119.6(15) . . ?
C49 C48 H48A 120.2 . . ?
C47 C48 H48A 120.2 . . ?
C44 C49 C48 121.4(14) . . ?
C44 C49 H49A 119.3 . . ?
C48 C49 H49A 119.3 . . ?
C42 C50 H50A 109.5 . . ?
C42 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C42 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N5 C51 C59 125.4(10) . . ?
N5 C51 C41 113.1(10) . . ?
C59 C51 C41 121.5(10) . . ?
O21 C52 N6 123.0(9) . . ?
O21 C52 C53 121.4(9) . . ?
N6 C52 C53 115.6(9) . . ?
O21 C52 Yb1 39.9(4) . . ?
N6 C52 Yb1 83.7(6) . . ?
C53 C52 Yb1 159.8(7) . . ?
C54 C53 C58 120.4(10) . . ?
C54 C53 C52 117.4(10) . . ?
C58 C53 C52 122.1(10) . . ?
C53 C54 C55 119.1(12) . . ?
C53 C54 H54A 120.5 . . ?
C55 C54 H54A 120.5 . . ?
C56 C55 C54 120.1(12) . . ?
C56 C55 H55A 119.9 . . ?
C54 C55 H55A 119.9 . . ?
C57 C56 C55 121.0(12) . . ?
C57 C56 H56A 119.5 . . ?
C55 C56 H56A 119.5 . . ?
C56 C57 C58 119.4(12) . . ?
C56 C57 H57A 120.3 . . ?
C58 C57 H57A 120.3 . . ?
C53 C58 C57 119.8(12) . . ?
C53 C58 H58A 120.1 . . ?
C57 C58 H58A 120.1 . . ?
C51 C59 H59A 109.5 . . ?
C51 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C51 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N7 C60 C61 121.7(10) . . ?
N7 C60 C65 115.3(9) . . ?
C61 C60 C65 123.0(10) . . ?
C60 C61 C62 119.3(11) . . ?
C60 C61 H61A 120.4 . . ?
C62 C61 H61A 120.4 . . ?
C63 C62 C61 117.3(12) . . ?
C63 C62 H62A 121.3 . . ?
C61 C62 H62A 121.3 . . ?
C62 C63 C64 121.0(12) . . ?
C62 C63 H63A 119.5 . . ?
C64 C63 H63A 119.5 . . ?
N7 C64 C63 123.6(11) . . ?
N7 C64 C74 115.1(10) . . ?
C63 C64 C74 121.2(10) . . ?
N8 C65 C60 113.5(9) . . ?
N8 C65 C73 126.4(10) . . ?
C60 C65 C73 119.9(10) . . ?
O22 C66 N9 120.5(9) . . ?
O22 C66 C67 121.2(11) . . ?
N9 C66 C67 118.4(10) . . ?
C68 C67 C72 121.1(12) . . ?
C68 C67 C66 117.5(11) . . ?
C72 C67 C66 121.1(13) . . ?
C67 C68 C69 119.4(15) . . ?
C67 C68 H68A 120.3 . . ?
C69 C68 H68A 120.3 . . ?
C70 C69 C68 120.2(18) . . ?
C70 C69 H69A 119.9 . . ?
C68 C69 H69A 119.9 . . ?
C69 C70 C71 120.6(14) . . ?
C69 C70 H70A 119.7 . . ?
C71 C70 H70A 119.7 . . ?
C70 C71 C72 119.6(13) . . ?
C70 C71 H71A 120.2 . . ?
C72 C71 H71A 120.2 . . ?
C71 C72 C67 119.0(14) . . ?
C71 C72 H72A 120.5 . . ?
C67 C72 H72A 120.5 . . ?
C65 C73 H73A 109.5 . . ?
C65 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C65 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
N10 C74 C82 124.6(10) . . ?
N10 C74 C64 113.7(9) . . ?
C82 C74 C64 121.7(9) . . ?
O23 C75 N11 119.9(10) . . ?
O23 C75 C76 121.1(10) . . ?
N11 C75 C76 119.0(10) . . ?
C77 C76 C81 119.9(11) . . ?
C77 C76 C75 119.4(11) . . ?
C81 C76 C75 120.8(11) . . ?
C76 C77 C78 119.2(14) . . ?
C76 C77 H77A 120.4 . . ?
C78 C77 H77A 120.4 . . ?
C79 C78 C77 120.5(15) . . ?
C79 C78 H78A 119.8 . . ?
C77 C78 H78A 119.8 . . ?
C80 C79 C78 120.2(14) . . ?
C80 C79 H79A 119.9 . . ?
C78 C79 H79A 119.9 . . ?
C79 C80 C81 120.7(15) . . ?
C79 C80 H80A 119.7 . . ?
C81 C80 H80A 119.7 . . ?
C80 C81 C76 119.5(13) . . ?
C80 C81 H81A 120.3 . . ?
C76 C81 H81A 120.3 . . ?
C74 C82 H82A 109.5 . . ?
C74 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C74 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
O24 C83 H83A 109.5 . . ?
O24 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
O24 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
O25 C84 H84A 109.5 . . ?
O25 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
O25 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
O26 C85 H85A 109.5 . . ?
O26 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
O26 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
O27 C86 H86A 109.5 . . ?
O27 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
O27 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
O5 N1 O6 121.2(12) . . ?
O5 N1 O7 122.5(10) . . ?
O6 N1 O7 116.3(13) . . ?
C37 N2 C41 118.3(9) . . ?
C37 N2 Yb1 120.7(7) . . ?
C41 N2 Yb1 120.6(6) . . ?
C42 N3 N4 119.2(9) . . ?
C42 N3 Yb1 124.2(7) . . ?
N4 N3 Yb1 115.4(6) . . ?
N3 N4 C43 115.4(8) . . ?
N3 N4 H4 122.3 . . ?
C43 N4 H4 122.3 . . ?
C51 N5 N6 120.1(10) . . ?
C51 N5 Yb1 124.4(7) . . ?
N6 N5 Yb1 115.2(6) . . ?
C52 N6 N5 113.4(8) . . ?
C52 N6 H6 123.3 . . ?
N5 N6 H6 123.3 . . ?
C64 N7 C60 116.6(10) . . ?
C64 N7 Yb2 121.0(7) . . ?
C60 N7 Yb2 122.3(7) . . ?
C65 N8 N9 120.4(9) . . ?
C65 N8 Yb2 124.7(7) . . ?
N9 N8 Yb2 114.5(7) . . ?
C66 N9 N8 115.8(9) . . ?
C66 N9 H9 122.1 . . ?
N8 N9 H9 122.1 . . ?
C74 N10 N11 120.8(8) . . ?
C74 N10 Yb2 119.6(6) . . ?
N11 N10 Yb2 115.4(6) . . ?
C75 N11 N10 115.8(8) . . ?
C75 N11 H11 122.1 . . ?
N10 N11 H11 122.1 . . ?
P1 O8 Yb1 148.9(5) . . ?
P1 O9 Yb2 151.3(5) . 1_655 ?
C1 O10 P1 125.8(8) . . ?
C7 O11 P1 126.2(7) . . ?
P2 O12 Yb1 163.9(5) . . ?
P2 O13 Yb2 146.6(4) . 1_655 ?
C13 O14 P2 127.0(7) . . ?
C19 O15 P2 123.5(7) . . ?
P3 O16 Yb1 144.0(4) . . ?
P3 O17 Yb2 151.1(4) . . ?
C25 O18 P3 124.5(8) . . ?
C31 O19 P3 123.6(7) . . ?
C43 O20 Yb1 125.2(7) . . ?
C52 O21 Yb1 121.1(6) . . ?
C66 O22 Yb2 124.8(7) . . ?
C75 O23 Yb2 124.7(7) . . ?
C83 O24 Yb2 133.0(9) . . ?
C83 O24 H24B 113.1 . . ?
Yb2 O24 H24B 113.7 . . ?
C84 O25 H25A 110.2 . . ?
C85 O26 H26B 109.5 . . ?
C86 O27 H27B 111.2 . . ?
O9 P1 O8 120.1(5) . . ?
O9 P1 O11 106.7(4) . . ?
O8 P1 O11 109.2(5) . . ?
O9 P1 O10 108.9(5) . . ?
O8 P1 O10 110.6(6) . . ?
O11 P1 O10 99.0(5) . . ?
O13 P2 O12 120.9(4) . . ?
O13 P2 O14 104.7(4) . . ?
O12 P2 O14 109.9(4) . . ?
O13 P2 O15 108.7(4) . . ?
O12 P2 O15 106.0(4) . . ?
O14 P2 O15 105.7(4) . . ?
O17 P3 O16 116.0(4) . . ?
O17 P3 O18 110.9(4) . . ?
O16 P3 O18 110.2(4) . . ?
O17 P3 O19 111.2(4) . . ?
O16 P3 O19 111.5(4) . . ?
O18 P3 O19 95.1(4) . . ?
O12 Yb1 O8 74.5(3) . . ?
O12 Yb1 O16 136.0(2) . . ?
O8 Yb1 O16 146.3(2) . . ?
O12 Yb1 O20 82.8(3) . . ?
O8 Yb1 O20 91.3(3) . . ?
O16 Yb1 O20 81.3(2) . . ?
O12 Yb1 O21 69.7(2) . . ?
O8 Yb1 O21 139.4(2) . . ?
O16 Yb1 O21 74.1(2) . . ?
O20 Yb1 O21 102.3(2) . . ?
O12 Yb1 N3 133.9(3) . . ?
O8 Yb1 N3 74.2(3) . . ?
O16 Yb1 N3 72.9(3) . . ?
O20 Yb1 N3 64.9(3) . . ?
O21 Yb1 N3 146.1(2) . . ?
O12 Yb1 N2 134.3(3) . . ?
O8 Yb1 N2 72.4(3) . . ?
O16 Yb1 N2 86.5(2) . . ?
O20 Yb1 N2 128.1(3) . . ?
O21 Yb1 N2 122.3(3) . . ?
N3 Yb1 N2 63.2(3) . . ?
O12 Yb1 N5 94.2(3) . . ?
O8 Yb1 N5 101.0(3) . . ?
O16 Yb1 N5 91.7(3) . . ?
O20 Yb1 N5 166.1(3) . . ?
O21 Yb1 N5 64.0(2) . . ?
N3 Yb1 N5 124.5(3) . . ?
N2 Yb1 N5 62.9(3) . . ?
O12 Yb1 C43 99.7(3) . . ?
O8 Yb1 C43 88.1(3) . . ?
O16 Yb1 C43 74.4(2) . . ?
O20 Yb1 C43 18.7(3) . . ?
O21 Yb1 C43 115.9(2) . . ?
N3 Yb1 C43 46.5(3) . . ?
N2 Yb1 C43 109.7(3) . . ?
N5 Yb1 C43 165.0(3) . . ?
O12 Yb1 C52 71.2(3) . . ?
O8 Yb1 C52 128.2(3) . . ?
O16 Yb1 C52 82.5(2) . . ?
O20 Yb1 C52 120.9(2) . . ?
O21 Yb1 C52 18.9(2) . . ?
N3 Yb1 C52 153.7(3) . . ?
N2 Yb1 C52 107.0(3) . . ?
N5 Yb1 C52 45.8(3) . . ?
C43 Yb1 C52 134.8(2) . . ?
O9 Yb2 O13 73.5(3) 1_455 1_455 ?
O9 Yb2 O17 137.8(3) 1_455 . ?
O13 Yb2 O17 143.3(2) 1_455 . ?
O9 Yb2 O22 86.7(3) 1_455 . ?
O13 Yb2 O22 138.1(3) 1_455 . ?
O17 Yb2 O22 73.4(2) . . ?
O9 Yb2 O23 143.3(3) 1_455 . ?
O13 Yb2 O23 79.8(2) 1_455 . ?
O17 Yb2 O23 77.2(2) . . ?
O22 Yb2 O23 97.2(2) . . ?
O9 Yb2 O24 77.6(3) 1_455 . ?
O13 Yb2 O24 74.4(3) 1_455 . ?
O17 Yb2 O24 123.1(3) . . ?
O22 Yb2 O24 65.3(3) . . ?
O23 Yb2 O24 71.2(3) . . ?
O9 Yb2 N7 79.5(3) 1_455 . ?
O13 Yb2 N7 87.3(3) 1_455 . ?
O17 Yb2 N7 82.6(3) . . ?
O22 Yb2 N7 125.5(3) . . ?
O23 Yb2 N7 124.4(3) . . ?
O24 Yb2 N7 153.9(3) . . ?
O9 Yb2 N8 68.8(3) 1_455 . ?
O13 Yb2 N8 134.4(3) 1_455 . ?
O17 Yb2 N8 69.1(3) . . ?
O22 Yb2 N8 64.2(3) . . ?
O23 Yb2 N8 144.9(3) . . ?
O24 Yb2 N8 119.6(3) . . ?
N7 Yb2 N8 61.7(3) . . ?
O9 Yb2 N10 124.0(3) 1_455 . ?
O13 Yb2 N10 66.0(2) 1_455 . ?
O17 Yb2 N10 78.1(2) . . ?
O22 Yb2 N10 148.6(2) . . ?
O23 Yb2 N10 63.2(2) . . ?
O24 Yb2 N10 123.2(3) . . ?
N7 Yb2 N10 62.2(3) . . ?
N8 Yb2 N10 117.2(3) . . ?
O4B Cl1B O3B 116(2) . . ?
O4B Cl1B O2B 117(2) . . ?
O3B Cl1B O2B 101(2) . . ?
O4B Cl1B O1B 113(2) . . ?
O3B Cl1B O1B 99.0(19) . . ?
O2B Cl1B O1B 108.7(19) . . ?
O3Y Cl1Y O1Y 86(4) . . ?
O3Y Cl1Y O4Y 111(4) . . ?
O1Y Cl1Y O4Y 111(4) . . ?
O3Y Cl1Y O2Y 136(4) . . ?
O1Y Cl1Y O2Y 103(3) . . ?
O4Y Cl1Y O2Y 105(3) . . ?
Cl1Y O1Y O3Y 45(3) . . ?
Cl1Y O3Y O1Y 49(3) . . ?
O4A Cl1A O3A 110(3) . . ?
O4A Cl1A O2A 116(3) . . ?
O3A Cl1A O2A 110(3) . . ?
O4A Cl1A O1A 114(3) . . ?
O3A Cl1A O1A 107(3) . . ?
O2A Cl1A O1A 99(3) . . ?
O4Z Cl1Z O3Z 110(5) . . ?
O4Z Cl1Z O1Z 101(4) . . ?
O3Z Cl1Z O1Z 119(4) . . ?
O4Z Cl1Z O2Z 98(3) . . ?
O3Z Cl1Z O2Z 111(5) . . ?
O1Z Cl1Z O2Z 116(5) . . ?

_refine_diff_density_max         2.695
_refine_diff_density_min         -2.669
_refine_diff_density_rms         0.189

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1979974'
loop_
_audit_author_name
_audit_author_address
'Guo Peng'
;Nanjing Tech University
China
;
_audit_update_record             
;
2020-01-26 deposited with the CCDC.	2020-03-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C83 H76 Dy2 N10 O17 P3, 2(Cl O4), N O3, 3(C H4 O)'
_chemical_formula_sum            'C86 H88 Cl2 Dy2 N11 O31 P3'
_chemical_formula_weight         2260.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.0937(4)
_cell_length_b                   25.4261(8)
_cell_length_c                   28.7090(8)
_cell_angle_alpha                90
_cell_angle_beta                 99.7250(10)
_cell_angle_gamma                90
_cell_volume                     9420.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9966
_cell_measurement_theta_min      3.21
_cell_measurement_theta_max      25.38

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_F_000             4560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.769
_shelx_estimated_absorpt_T_min   0.753
_shelx_estimated_absorpt_T_max   0.901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6288
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48351
_diffrn_reflns_av_unetI/netI     0.0883
_diffrn_reflns_av_R_equivalents  0.0810
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.578
_diffrn_reflns_theta_max         25.377
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             17063
_reflns_number_gt                11222
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0949P)²+4.6814P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00063(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         17063
_refine_ls_number_parameters     1317
_refine_ls_number_restraints     943
_refine_ls_R_factor_all          0.1141
_refine_ls_R_factor_gt           0.0576
_refine_ls_wR_factor_ref         0.1790
_refine_ls_wR_factor_gt          0.1430
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.3105(8) 0.1367(4) 0.2882(4) 0.046(3) Uani 1 1 d . . . . .
C2 C 1.3500(9) 0.1009(4) 0.3226(4) 0.051(3) Uani 1 1 d . . . . .
H2A H 1.3661 0.0661 0.3143 0.061 Uiso 1 1 calc R U . . .
C3 C 1.3658(11) 0.1168(6) 0.3694(4) 0.069(4) Uani 1 1 d . . . . .
H3A H 1.3948 0.0928 0.3934 0.083 Uiso 1 1 calc R U . . .
C4 C 1.3400(10) 0.1670(5) 0.3816(4) 0.060(3) Uani 1 1 d . . . . .
H4A H 1.3493 0.1773 0.4139 0.071 Uiso 1 1 calc R U . . .
C5 C 1.3010(9) 0.2017(5) 0.3468(5) 0.058(3) Uani 1 1 d . . . . .
H5A H 1.2840 0.2364 0.3550 0.070 Uiso 1 1 calc R U . . .
C6 C 1.2857(7) 0.1871(5) 0.2998(4) 0.046(3) Uani 1 1 d . . . . .
H6A H 1.2584 0.2114 0.2758 0.056 Uiso 1 1 calc R U . . .
C7 C 1.2680(7) 0.0669(4) 0.1406(4) 0.037(2) Uani 1 1 d . . . . .
C8 C 1.2469(11) 0.0656(5) 0.0928(5) 0.074(4) Uani 1 1 d . . . . .
H8A H 1.2654 0.0940 0.0743 0.088 Uiso 1 1 calc R U . . .
C9 C 1.1960(14) 0.0204(6) 0.0715(6) 0.091(5) Uani 1 1 d . . . . .
H9A H 1.1798 0.0184 0.0380 0.109 Uiso 1 1 calc R U . . .
C10 C 1.1698(11) -0.0202(6) 0.0980(6) 0.079(4) Uani 1 1 d . . . . .
H10A H 1.1359 -0.0505 0.0834 0.094 Uiso 1 1 calc R U . . .
C11 C 1.1925(12) -0.0166(6) 0.1444(6) 0.081(5) Uani 1 1 d . . . . .
H11A H 1.1749 -0.0449 0.1630 0.097 Uiso 1 1 calc R U . . .
C12 C 1.2412(10) 0.0271(4) 0.1669(5) 0.060(3) Uani 1 1 d . . . . .
H12A H 1.2553 0.0289 0.2004 0.072 Uiso 1 1 calc R U . . .
C13 C 1.2392(7) 0.3361(4) 0.2933(3) 0.034(2) Uani 1 1 d . . . . .
C14 C 1.1323(8) 0.3388(4) 0.2831(4) 0.046(3) Uani 1 1 d . . . . .
H14A H 1.0962 0.3357 0.2516 0.055 Uiso 1 1 calc R U . . .
C15 C 1.0800(7) 0.3464(4) 0.3207(4) 0.046(3) Uani 1 1 d . . . . .
H15A H 1.0064 0.3476 0.3148 0.055 Uiso 1 1 calc R U . . .
C16 C 1.1314(9) 0.3522(4) 0.3664(4) 0.051(3) Uani 1 1 d . . . . .
H16A H 1.0937 0.3574 0.3915 0.061 Uiso 1 1 calc R U . . .
C17 C 1.2381(9) 0.3504(4) 0.3752(4) 0.049(3) Uani 1 1 d . . . . .
H17A H 1.2748 0.3549 0.4064 0.059 Uiso 1 1 calc R U . . .
C18 C 1.2918(8) 0.3420(4) 0.3379(4) 0.042(2) Uani 1 1 d . . . . .
H18A H 1.3654 0.3403 0.3437 0.051 Uiso 1 1 calc R U . . .
C19 C 1.2580(7) 0.4093(4) 0.1732(4) 0.038(2) Uani 1 1 d . . . . .
C20 C 1.2970(9) 0.4157(4) 0.1331(5) 0.062(4) Uani 1 1 d . . . . .
H20A H 1.2931 0.3884 0.1103 0.075 Uiso 1 1 calc R U . . .
C21 C 1.3439(12) 0.4645(6) 0.1261(7) 0.089(5) Uani 1 1 d . . . . .
H21A H 1.3703 0.4708 0.0977 0.107 Uiso 1 1 calc R U . . .
C22 C 1.3514(11) 0.5021(6) 0.1596(7) 0.087(5) Uani 1 1 d . . . . .
H22A H 1.3844 0.5345 0.1548 0.104 Uiso 1 1 calc R U . . .
C23 C 1.3131(11) 0.4947(5) 0.1995(6) 0.080(5) Uani 1 1 d . . . . .
H23A H 1.3180 0.5220 0.2223 0.096 Uiso 1 1 calc R U . . .
C24 C 1.2667(10) 0.4477(4) 0.2077(4) 0.058(3) Uani 1 1 d . . . . .
H24A H 1.2414 0.4418 0.2364 0.070 Uiso 1 1 calc R U . . .
C25 C 0.7449(7) 0.2679(5) 0.0820(3) 0.040(3) Uani 1 1 d . . . . .
C26 C 0.7335(9) 0.2144(6) 0.0766(4) 0.057(3) Uani 1 1 d . . . . .
H26A H 0.7365 0.1919 0.1032 0.069 Uiso 1 1 calc R U . . .
C27 C 0.7171(9) 0.1939(7) 0.0301(5) 0.076(4) Uani 1 1 d . . . . .
H27A H 0.7095 0.1571 0.0249 0.091 Uiso 1 1 calc R U . . .
C28 C 0.7122(12) 0.2276(8) -0.0075(5) 0.086(5) Uani 1 1 d . . . . .
H28A H 0.7014 0.2137 -0.0386 0.103 Uiso 1 1 calc R U . . .
C29 C 0.7227(12) 0.2811(8) -0.0010(5) 0.090(5) Uani 1 1 d . . . . .
H29A H 0.7188 0.3037 -0.0276 0.108 Uiso 1 1 calc R U . . .
C30 C 0.7390(9) 0.3021(6) 0.0441(4) 0.062(3) Uani 1 1 d . . . . .
H30A H 0.7459 0.3390 0.0490 0.074 Uiso 1 1 calc R U . . .
C31 C 0.8031(7) 0.3127(4) 0.2557(3) 0.037(2) Uani 1 1 d . . . . .
C32 C 0.8008(8) 0.3624(5) 0.2760(4) 0.056(3) Uani 1 1 d . . . . .
H32A H 0.7976 0.3932 0.2571 0.067 Uiso 1 1 calc R U . . .
C33 C 0.8032(9) 0.3657(7) 0.3241(5) 0.077(5) Uani 1 1 d . . . . .
H33A H 0.8004 0.3991 0.3386 0.092 Uiso 1 1 calc R U . . .
C34 C 0.8097(9) 0.3204(9) 0.3517(5) 0.086(5) Uani 1 1 d . . . . .
H34A H 0.8125 0.3227 0.3849 0.103 Uiso 1 1 calc R U . . .
C35 C 0.8120(9) 0.2731(6) 0.3304(4) 0.064(4) Uani 1 1 d . . . . .
H35A H 0.8161 0.2422 0.3492 0.077 Uiso 1 1 calc R U . . .
C36 C 0.8084(7) 0.2683(5) 0.2823(3) 0.042(3) Uani 1 1 d . . . . .
H36A H 0.8097 0.2346 0.2681 0.051 Uiso 1 1 calc R U . . .
C37 C 0.9689(7) 0.1026(4) 0.1229(3) 0.030(2) Uani 1 1 d . . . . .
C38 C 0.9478(8) 0.0646(4) 0.0877(4) 0.042(3) Uani 1 1 d . . . . .
H38A H 0.9328 0.0293 0.0953 0.050 Uiso 1 1 calc R U . . .
C39 C 0.9493(9) 0.0792(4) 0.0420(4) 0.051(3) Uani 1 1 d . . . . .
H39A H 0.9371 0.0536 0.0176 0.062 Uiso 1 1 calc R U . . .
C40 C 0.9680(9) 0.1306(4) 0.0309(4) 0.045(3) Uani 1 1 d . . . . .
H40A H 0.9684 0.1407 -0.0009 0.055 Uiso 1 1 calc R U . . .
C41 C 0.9865(6) 0.1674(3) 0.0674(3) 0.0272(19) Uani 1 1 d . . . . .
C42 C 0.9705(6) 0.0901(3) 0.1729(3) 0.0270(19) Uani 1 1 d . . . . .
C43 C 1.0070(6) 0.1656(3) 0.2755(3) 0.0252(18) Uani 1 1 d . . . . .
C44 C 0.9944(7) 0.1634(4) 0.3257(3) 0.031(2) Uani 1 1 d . . . . .
C45 C 1.0308(8) 0.2058(4) 0.3542(3) 0.039(2) Uani 1 1 d . . . . .
H45A H 1.0648 0.2341 0.3416 0.047 Uiso 1 1 calc R U . . .
C46 C 1.0177(9) 0.2068(5) 0.4004(4) 0.053(3) Uani 1 1 d . . . . .
H46A H 1.0456 0.2351 0.4201 0.064 Uiso 1 1 calc R U . . .
C47 C 0.9651(11) 0.1677(5) 0.4187(4) 0.059(3) Uani 1 1 d . . . . .
H47A H 0.9518 0.1705 0.4502 0.071 Uiso 1 1 calc R U . . .
C48 C 0.9318(12) 0.1252(6) 0.3923(4) 0.074(4) Uani 1 1 d . . . . .
H48A H 0.8992 0.0970 0.4059 0.089 Uiso 1 1 calc R U . . .
C49 C 0.9449(9) 0.1224(4) 0.3453(4) 0.052(3) Uani 1 1 d . . . . .
H49A H 0.9203 0.0927 0.3266 0.062 Uiso 1 1 calc R U . . .
C50 C 0.9624(8) 0.0336(4) 0.1874(4) 0.042(2) Uani 1 1 d . . . . .
H50A H 0.9883 0.0301 0.2213 0.063 Uiso 1 1 calc R U . . .
H50B H 1.0037 0.0115 0.1697 0.063 Uiso 1 1 calc R U . . .
H50C H 0.8897 0.0224 0.1806 0.063 Uiso 1 1 calc R U . . .
C51 C 1.0017(7) 0.2236(4) 0.0572(3) 0.0286(19) Uani 1 1 d . . . . .
C52 C 0.9971(6) 0.3345(3) 0.1292(3) 0.0271(19) Uani 1 1 d . . . . .
C53 C 0.9873(6) 0.3929(4) 0.1248(3) 0.0286(19) Uani 1 1 d . . . . .
C54 C 0.9358(10) 0.4182(4) 0.1561(4) 0.051(3) Uani 1 1 d . . . . .
H54A H 0.9096 0.3991 0.1799 0.061 Uiso 1 1 calc R U . . .
C55 C 0.9228(10) 0.4720(4) 0.1522(4) 0.057(3) Uani 1 1 d . . . . .
H55A H 0.8848 0.4896 0.1729 0.069 Uiso 1 1 calc R U . . .
C56 C 0.9631(9) 0.5004(4) 0.1195(4) 0.049(3) Uani 1 1 d . . . . .
H56A H 0.9515 0.5372 0.1168 0.059 Uiso 1 1 calc R U . . .
C57 C 1.0200(11) 0.4755(5) 0.0908(5) 0.064(4) Uani 1 1 d . . . . .
H57A H 1.0519 0.4952 0.0691 0.077 Uiso 1 1 calc R U . . .
C58 C 1.0317(9) 0.4210(4) 0.0933(4) 0.049(3) Uani 1 1 d . . . . .
H58A H 1.0708 0.4035 0.0729 0.059 Uiso 1 1 calc R U . . .
C59 C 1.0073(10) 0.2423(4) 0.0088(4) 0.050(3) Uani 1 1 d . . . . .
H59A H 1.0512 0.2737 0.0107 0.074 Uiso 1 1 calc R U . . .
H59B H 0.9375 0.2510 -0.0075 0.074 Uiso 1 1 calc R U . . .
H59C H 1.0368 0.2147 -0.0086 0.074 Uiso 1 1 calc R U . . .
C60 C 0.5625(6) 0.2076(3) 0.2931(3) 0.0259(19) Uani 1 1 d . . . . .
C61 C 0.5708(7) 0.2109(4) 0.3421(3) 0.036(2) Uani 1 1 d . . . . .
H61A H 0.5796 0.1801 0.3611 0.043 Uiso 1 1 calc R U . . .
C62 C 0.5660(8) 0.2602(4) 0.3627(3) 0.040(2) Uani 1 1 d . . . . .
H62A H 0.5704 0.2633 0.3960 0.048 Uiso 1 1 calc R U . . .
C63 C 0.5549(7) 0.3039(4) 0.3349(3) 0.033(2) Uani 1 1 d . . . . .
H63A H 0.5533 0.3378 0.3486 0.040 Uiso 1 1 calc R U . . .
C64 C 0.5458(6) 0.2986(3) 0.2859(3) 0.0252(18) Uani 1 1 d . . . . .
C65 C 0.5769(6) 0.1580(3) 0.2677(3) 0.029(2) Uani 1 1 d . . . . .
C66 C 0.5627(6) 0.1273(3) 0.1483(3) 0.029(2) Uani 1 1 d . . . . .
C67 C 0.5917(7) 0.0846(4) 0.1179(4) 0.038(2) Uani 1 1 d . . . . .
C68 C 0.5447(12) 0.0858(5) 0.0707(4) 0.079(5) Uani 1 1 d . . . . .
H68A H 0.4938 0.1117 0.0600 0.095 Uiso 1 1 calc R U . . .
C69 C 0.5724(15) 0.0494(7) 0.0393(5) 0.107(7) Uani 1 1 d . . . . .
H69A H 0.5401 0.0499 0.0071 0.128 Uiso 1 1 calc R U . . .
C70 C 0.6471(12) 0.0122(5) 0.0552(5) 0.078(4) Uani 1 1 d . . . . .
H70A H 0.6683 -0.0120 0.0335 0.094 Uiso 1 1 calc R U . . .
C71 C 0.6915(9) 0.0100(5) 0.1026(4) 0.060(3) Uani 1 1 d . . . . .
H71A H 0.7397 -0.0169 0.1139 0.072 Uiso 1 1 calc R U . . .
C72 C 0.6647(9) 0.0473(4) 0.1332(4) 0.052(3) Uani 1 1 d . . . . .
H72A H 0.6976 0.0471 0.1653 0.062 Uiso 1 1 calc R U . . .
C73 C 0.6115(9) 0.1098(4) 0.2961(4) 0.050(3) Uani 1 1 d . . . . .
H73A H 0.6694 0.0934 0.2839 0.075 Uiso 1 1 calc R U . . .
H73B H 0.5539 0.0848 0.2937 0.075 Uiso 1 1 calc R U . . .
H73C H 0.6339 0.1196 0.3293 0.075 Uiso 1 1 calc R U . . .
C74 C 0.5436(6) 0.3445(3) 0.2549(3) 0.0240(18) Uani 1 1 d . . . . .
C75 C 0.5528(7) 0.3579(3) 0.1346(3) 0.030(2) Uani 1 1 d . . . . .
C76 C 0.5745(7) 0.3966(3) 0.1002(3) 0.031(2) Uani 1 1 d . . . . .
C77 C 0.5239(9) 0.3926(4) 0.0540(4) 0.047(3) Uani 1 1 d . . . . .
H77A H 0.4756 0.3650 0.0453 0.057 Uiso 1 1 calc R U . . .
C78 C 0.5431(11) 0.4283(5) 0.0206(4) 0.063(3) Uani 1 1 d . . . . .
H78A H 0.5050 0.4264 -0.0106 0.075 Uiso 1 1 calc R U . . .
C79 C 0.6174(11) 0.4669(5) 0.0320(4) 0.062(3) Uani 1 1 d . . . . .
H79A H 0.6328 0.4901 0.0082 0.075 Uiso 1 1 calc R U . . .
C80 C 0.6693(10) 0.4719(5) 0.0778(4) 0.056(3) Uani 1 1 d . . . . .
H80A H 0.7188 0.4991 0.0860 0.067 Uiso 1 1 calc R U . . .
C81 C 0.6477(8) 0.4363(4) 0.1120(4) 0.040(2) Uani 1 1 d . . . . .
H81A H 0.6834 0.4392 0.1435 0.048 Uiso 1 1 calc R U . . .
C82 C 0.5314(7) 0.3993(3) 0.2732(3) 0.033(2) Uani 1 1 d . . . . .
H82A H 0.4966 0.4215 0.2475 0.049 Uiso 1 1 calc R U . . .
H82B H 0.5998 0.4140 0.2856 0.049 Uiso 1 1 calc R U . . .
H82C H 0.4897 0.3981 0.2985 0.049 Uiso 1 1 calc R U . . .
C83 C 0.2899(12) 0.2663(6) 0.0802(5) 0.092(6) Uani 1 1 d . . . . .
H83A H 0.2269 0.2454 0.0708 0.138 Uiso 1 1 calc R U . . .
H83B H 0.3112 0.2817 0.0520 0.138 Uiso 1 1 calc R U . . .
H83C H 0.2761 0.2946 0.1015 0.138 Uiso 1 1 calc R U . . .
C84 C 0.4120(14) 0.2015(8) 0.9917(6) 0.110(6) Uani 1 1 d . . . . .
H84A H 0.4681 0.2207 1.0115 0.165 Uiso 1 1 calc R U . . .
H84B H 0.3651 0.2266 0.9730 0.165 Uiso 1 1 calc R U . . .
H84C H 0.4412 0.1778 0.9704 0.165 Uiso 1 1 calc R U . . .
C85 C 0.9982(13) 0.4773(7) 0.2965(8) 0.139(9) Uani 1 1 d . . . . .
H85A H 1.0175 0.4548 0.2716 0.208 Uiso 1 1 calc R U . . .
H85B H 0.9685 0.4556 0.3191 0.208 Uiso 1 1 calc R U . . .
H85C H 1.0599 0.4954 0.3129 0.208 Uiso 1 1 calc R U . . .
C86 C 0.8583(13) 0.4094(6) 0.9975(6) 0.099(5) Uani 1 1 d D U . . .
H86A H 0.8328 0.4134 1.0275 0.149 Uiso 1 1 calc R U . . .
H86B H 0.7998 0.4029 0.9720 0.149 Uiso 1 1 calc R U . . .
H86C H 0.8940 0.4417 0.9907 0.149 Uiso 1 1 calc R U . . .
Dy1 Dy 1.03806(3) 0.21937(2) 0.17780(2) 0.02238(13) Uani 1 1 d . . . . .
Dy2 Dy 0.49254(3) 0.24366(2) 0.17704(2) 0.02278(13) Uani 1 1 d . . . . .
N1 N 0.6711(9) 0.5066(4) 0.2252(3) 0.051(3) Uani 1 1 d . . . . .
N2 N 0.9864(5) 0.1537(3) 0.1124(2) 0.0230(15) Uani 1 1 d . . . . .
N3 N 0.9816(5) 0.1301(3) 0.2008(2) 0.0237(15) Uani 1 1 d . . . . .
N4 N 0.9784(5) 0.1228(3) 0.2481(2) 0.0270(16) Uani 1 1 d . . . . .
H4 H 0.9593 0.0930 0.2596 0.032 Uiso 1 1 calc R U . . .
N5 N 1.0059(6) 0.2535(3) 0.0941(3) 0.0326(18) Uani 1 1 d . . . . .
N6 N 1.0073(6) 0.3073(3) 0.0896(3) 0.0313(17) Uani 1 1 d . . . . .
H6 H 1.0143 0.3230 0.0630 0.038 Uiso 1 1 calc R U . . .
N7 N 0.5459(5) 0.2511(3) 0.2658(2) 0.0254(16) Uani 1 1 d . . . . .
N8 N 0.5660(5) 0.1628(3) 0.2230(3) 0.0243(15) Uani 1 1 d . . . . .
N9 N 0.5824(6) 0.1193(3) 0.1956(3) 0.0338(18) Uani 1 1 d . . . . .
H9 H 0.6041 0.0889 0.2082 0.041 Uiso 1 1 calc R U . . .
N10 N 0.5549(5) 0.3329(3) 0.2122(2) 0.0212(14) Uani 1 1 d . . . . .
N11 N 0.5617(5) 0.3727(3) 0.1806(2) 0.0284(17) Uani 1 1 d . . . . .
H11 H 0.5712 0.4057 0.1895 0.034 Uiso 1 1 calc R U . . .
O5 O 0.5834(7) 0.4953(3) 0.2051(3) 0.064(2) Uani 1 1 d . . . . .
O6 O 0.7429(7) 0.4739(4) 0.2292(3) 0.077(3) Uani 1 1 d . . . . .
O7 O 0.6927(6) 0.5528(3) 0.2446(3) 0.055(2) Uani 1 1 d . . . . .
O8 O 1.1765(4) 0.1636(2) 0.1783(2) 0.0356(15) Uani 1 1 d . . . . .
O9 O 1.3639(4) 0.1940(2) 0.2019(2) 0.0364(15) Uani 1 1 d . . . . .
O10 O 1.2982(8) 0.1175(3) 0.2423(3) 0.071(3) Uani 1 1 d . . . . .
O11 O 1.3250(5) 0.1095(3) 0.1616(3) 0.0475(19) Uani 1 1 d . . . . .
O12 O 1.1819(4) 0.2705(2) 0.2020(2) 0.0312(14) Uani 1 1 d . . . . .
O13 O 1.3578(4) 0.3016(2) 0.1850(2) 0.0269(13) Uani 1 1 d . . . . .
O14 O 1.3021(4) 0.3280(2) 0.2584(2) 0.0321(14) Uani 1 1 d . . . . .
O15 O 1.2055(4) 0.3623(2) 0.1804(2) 0.0307(14) Uani 1 1 d . . . . .
O16 O 0.8630(4) 0.2253(2) 0.1804(2) 0.0228(12) Uani 1 1 d . U . . .
O17 O 0.6720(4) 0.2383(2) 0.1798(2) 0.0255(13) Uani 1 1 d . . . . .
O18 O 0.7634(5) 0.2925(3) 0.1253(2) 0.0347(15) Uani 1 1 d . . . . .
O19 O 0.7970(4) 0.3127(2) 0.2067(2) 0.0319(14) Uani 1 1 d . . . . .
O20 O 1.0429(4) 0.2051(2) 0.2588(2) 0.0290(13) Uani 1 1 d . . . . .
O21 O 0.9946(4) 0.3109(2) 0.1668(2) 0.0245(12) Uani 1 1 d . . . . .
O22 O 0.5231(4) 0.1686(2) 0.1321(2) 0.0313(14) Uani 1 1 d . . . . .
O23 O 0.5251(4) 0.3122(2) 0.1232(2) 0.0277(13) Uani 1 1 d . . . . .
O24 O 0.3697(5) 0.2338(3) 0.1034(2) 0.0425(17) Uani 1 1 d . . . . .
H24B H 0.3767 0.2052 0.0890 0.051 Uiso 1 1 d R U . . .
O25 O 0.3564(8) 0.1718(4) 1.0207(3) 0.082(3) Uani 1 1 d . . . . .
H25A H 0.3071 0.1556 1.0035 0.098 Uiso 1 1 d R U . . .
O26 O 0.9247(8) 0.5146(4) 0.2761(4) 0.088(3) Uani 1 1 d . . . . .
H26B H 0.8703 0.4993 0.2621 0.105 Uiso 1 1 d R U . . .
O27 O 0.9313(7) 0.3646(4) 1.0009(3) 0.072(2) Uani 1 1 d D U . . .
H27B H 0.9882 0.3726 0.9922 0.086 Uiso 1 1 d R U . . .
P1 P 1.28592(17) 0.15185(9) 0.19505(9) 0.0295(5) Uani 1 1 d . . . . .
P2 P 1.26226(16) 0.31167(9) 0.20458(8) 0.0271(5) Uani 1 1 d . . . . .
P3 P 0.77260(16) 0.26204(9) 0.17432(8) 0.0241(5) Uani 1 1 d . . . . .
Cl1B Cl 0.1878(8) 0.3684(4) 0.9705(3) 0.074(3) Uani 0.551(10) 1 d D U P A 1
O1B O 0.1765(13) 0.3593(7) 1.0187(4) 0.093(4) Uani 0.551(10) 1 d D U P A 1
O2B O 0.0896(11) 0.3827(8) 0.9443(6) 0.105(5) Uani 0.551(10) 1 d D U P A 1
O3B O 0.2172(14) 0.3183(6) 0.9523(6) 0.105(5) Uani 0.551(10) 1 d D U P A 1
O4B O 0.2637(14) 0.4068(7) 0.9675(7) 0.113(5) Uani 0.551(10) 1 d D U P A 1
Cl1Y Cl 0.1835(12) 0.3866(6) 0.9692(5) 0.087(4) Uani 0.449(10) 1 d D U P A 2
O1Y O 0.1178(16) 0.4247(8) 0.9841(7) 0.108(5) Uani 0.449(10) 1 d D U P A 2
O2Y O 0.1857(16) 0.3923(9) 0.9197(5) 0.095(5) Uani 0.449(10) 1 d D U P A 2
O3Y O 0.1444(19) 0.3348(7) 0.9768(8) 0.122(5) Uani 0.449(10) 1 d D U P A 2
O4Y O 0.2867(13) 0.3904(9) 0.9947(7) 0.103(5) Uani 0.449(10) 1 d D U P A 2
Cl1A Cl 0.6137(6) 0.4062(3) 0.4324(3) 0.0447(15) Uani 0.737(16) 1 d D U P B 3
O1A O 0.5834(12) 0.4458(5) 0.4624(5) 0.061(3) Uani 0.737(16) 1 d D U P B 3
O2A O 0.6079(10) 0.4273(4) 0.3854(3) 0.057(3) Uani 0.737(16) 1 d D U P B 3
O3A O 0.5466(11) 0.3618(4) 0.4312(4) 0.070(3) Uani 0.737(16) 1 d D U P B 3
O4A O 0.7183(9) 0.3906(5) 0.4492(4) 0.085(4) Uani 0.737(16) 1 d D U P B 3
Cl1Z Cl 0.6045(19) 0.4010(9) 0.4365(9) 0.059(5) Uani 0.263(16) 1 d D U P B 4
O1Z O 0.599(3) 0.4494(11) 0.4610(14) 0.060(6) Uani 0.263(16) 1 d D U P B 4
O2Z O 0.647(3) 0.4102(14) 0.3942(11) 0.064(6) Uani 0.263(16) 1 d D U P B 4
O3Z O 0.5024(18) 0.3793(13) 0.4238(11) 0.055(5) Uani 0.263(16) 1 d D U P B 4
O4Z O 0.668(2) 0.3645(12) 0.4659(10) 0.075(6) Uani 0.263(16) 1 d D U P B 4


_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
C1 C6 1.374(15) . ?
C1 C2 1.378(15) . ?
C1 O10 1.389(13) . ?
C2 C3 1.386(16) . ?
C2 H2A 0.9500 . ?
C3 C4 1.381(17) . ?
C3 H3A 0.9500 . ?
C4 C5 1.366(16) . ?
C4 H4A 0.9500 . ?
C5 C6 1.381(16) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C12 1.344(14) . ?
C7 C8 1.354(16) . ?
C7 O11 1.393(12) . ?
C8 C9 1.42(2) . ?
C8 H8A 0.9500 . ?
C9 C10 1.36(2) . ?
C9 H9A 0.9500 . ?
C10 C11 1.318(19) . ?
C10 H10A 0.9500 . ?
C11 C12 1.385(17) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C18 1.355(14) . ?
C13 C14 1.382(13) . ?
C13 O14 1.414(10) . ?
C14 C15 1.388(14) . ?
C14 H14A 0.9500 . ?
C15 C16 1.376(15) . ?
C15 H15A 0.9500 . ?
C16 C17 1.379(16) . ?
C16 H16A 0.9500 . ?
C17 C18 1.394(14) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C20 1.346(15) . ?
C19 C24 1.381(15) . ?
C19 O15 1.411(11) . ?
C20 C21 1.414(18) . ?
C20 H20A 0.9500 . ?
C21 C22 1.35(2) . ?
C21 H21A 0.9500 . ?
C22 C23 1.34(2) . ?
C22 H22A 0.9500 . ?
C23 C24 1.378(17) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C25 C26 1.375(17) . ?
C25 O18 1.377(11) . ?
C25 C30 1.386(16) . ?
C26 C27 1.416(16) . ?
C26 H26A 0.9500 . ?
C27 C28 1.37(2) . ?
C27 H27A 0.9500 . ?
C28 C29 1.38(2) . ?
C28 H28A 0.9500 . ?
C29 C30 1.383(19) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 C36 1.357(14) . ?
C31 C32 1.393(14) . ?
C31 O19 1.396(11) . ?
C32 C33 1.380(18) . ?
C32 H32A 0.9500 . ?
C33 C34 1.39(2) . ?
C33 H33A 0.9500 . ?
C34 C35 1.35(2) . ?
C34 H34A 0.9500 . ?
C35 C36 1.378(15) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C37 N2 1.361(11) . ?
C37 C38 1.392(13) . ?
C37 C42 1.464(12) . ?
C38 C39 1.368(14) . ?
C38 H38A 0.9500 . ?
C39 C40 1.375(14) . ?
C39 H39A 0.9500 . ?
C40 C41 1.397(13) . ?
C40 H40A 0.9500 . ?
C41 N2 1.339(11) . ?
C41 C51 1.478(12) . ?
C42 N3 1.288(11) . ?
C42 C50 1.506(12) . ?
C43 O20 1.240(10) . ?
C43 N4 1.356(11) . ?
C43 C44 1.480(12) . ?
C44 C45 1.386(13) . ?
C44 C49 1.397(13) . ?
C45 C46 1.367(14) . ?
C45 H45A 0.9500 . ?
C46 C47 1.363(16) . ?
C46 H46A 0.9500 . ?
C47 C48 1.352(17) . ?
C47 H47A 0.9500 . ?
C48 C49 1.390(15) . ?
C48 H48A 0.9500 . ?
C49 H49A 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 N5 1.298(11) . ?
C51 C59 1.480(12) . ?
C52 O21 1.239(10) . ?
C52 N6 1.356(11) . ?
C52 C53 1.494(12) . ?
C53 C58 1.360(13) . ?
C53 C54 1.369(13) . ?
C54 C55 1.380(15) . ?
C54 H54A 0.9500 . ?
C55 C56 1.359(15) . ?
C55 H55A 0.9500 . ?
C56 C57 1.357(16) . ?
C56 H56A 0.9500 . ?
C57 C58 1.395(15) . ?
C57 H57A 0.9500 . ?
C58 H58A 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 N7 1.352(11) . ?
C60 C61 1.396(12) . ?
C60 C65 1.485(11) . ?
C61 C62 1.392(13) . ?
C61 H61A 0.9500 . ?
C62 C63 1.363(13) . ?
C62 H62A 0.9500 . ?
C63 C64 1.397(12) . ?
C63 H63A 0.9500 . ?
C64 N7 1.339(10) . ?
C64 C74 1.463(12) . ?
C65 N8 1.272(11) . ?
C65 C73 1.499(13) . ?
C66 O22 1.227(10) . ?
C66 N9 1.354(12) . ?
C66 C67 1.483(12) . ?
C67 C72 1.365(14) . ?
C67 C68 1.391(15) . ?
C68 C69 1.382(17) . ?
C68 H68A 0.9500 . ?
C69 C70 1.38(2) . ?
C69 H69A 0.9500 . ?
C70 C71 1.389(17) . ?
C70 H70A 0.9500 . ?
C71 C72 1.377(14) . ?
C71 H71A 0.9500 . ?
C72 H72A 0.9500 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 N10 1.295(10) . ?
C74 C82 1.508(11) . ?
C75 O23 1.246(10) . ?
C75 N11 1.357(11) . ?
C75 C76 1.456(12) . ?
C76 C77 1.384(14) . ?
C76 C81 1.393(14) . ?
C77 C78 1.373(15) . ?
C77 H77A 0.9500 . ?
C78 C79 1.383(17) . ?
C78 H78A 0.9500 . ?
C79 C80 1.380(16) . ?
C79 H79A 0.9500 . ?
C80 C81 1.398(13) . ?
C80 H80A 0.9500 . ?
C81 H81A 0.9500 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 O24 1.410(13) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 O25 1.413(17) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 O26 1.408(17) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 O27 1.480(13) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
Dy1 O12 2.297(6) . ?
Dy1 O8 2.299(6) . ?
Dy1 O16 2.310(5) . ?
Dy1 O20 2.343(6) . ?
Dy1 O21 2.405(5) . ?
Dy1 N3 2.509(7) . ?
Dy1 N2 2.518(7) . ?
Dy1 N5 2.523(8) . ?
Dy2 O9 2.312(5) 1_455 ?
Dy2 O13 2.340(5) 1_455 ?
Dy2 O17 2.342(5) . ?
Dy2 O22 2.375(6) . ?
Dy2 O23 2.415(6) . ?
Dy2 O24 2.443(6) . ?
Dy2 N7 2.532(7) . ?
Dy2 N8 2.543(7) . ?
Dy2 N10 2.561(7) . ?
N1 O5 1.229(13) . ?
N1 O6 1.246(11) . ?
N1 O7 1.309(12) . ?
N3 N4 1.379(9) . ?
N4 H4 0.8800 . ?
N5 N6 1.375(10) . ?
N6 H6 0.8800 . ?
N8 N9 1.394(9) . ?
N9 H9 0.8800 . ?
N10 N11 1.373(9) . ?
N11 H11 0.8800 . ?
O8 P1 1.463(6) . ?
O9 P1 1.470(6) . ?
O9 Dy2 2.312(5) 1_655 ?
O10 P1 1.600(8) . ?
O11 P1 1.585(7) . ?
O12 P2 1.477(6) . ?
O13 P2 1.478(5) . ?
O13 Dy2 2.340(5) 1_655 ?
O14 P2 1.601(6) . ?
O15 P2 1.587(6) . ?
O16 P3 1.495(5) . ?
O17 P3 1.481(6) . ?
O18 P3 1.593(6) . ?
O19 P3 1.590(6) . ?
O24 H24B 0.8500 . ?
O25 H25A 0.8501 . ?
O26 H26B 0.8500 . ?
O27 H27B 0.8501 . ?
Cl1B O4B 1.405(12) . ?
Cl1B O2B 1.423(11) . ?
Cl1B O1B 1.434(11) . ?
Cl1B O3B 1.454(12) . ?
Cl1Y O1Y 1.410(12) . ?
Cl1Y O4Y 1.429(13) . ?
Cl1Y O2Y 1.434(12) . ?
Cl1Y O3Y 1.442(12) . ?
Cl1A O1A 1.424(8) . ?
Cl1A O3A 1.429(9) . ?
Cl1A O4A 1.430(10) . ?
Cl1A O2A 1.441(9) . ?
Cl1Z O4Z 1.425(13) . ?
Cl1Z O1Z 1.425(13) . ?
Cl1Z O2Z 1.433(13) . ?
Cl1Z O3Z 1.435(13) . ?

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
C6 C1 C2 121.2(10) . . ?
C6 C1 O10 124.3(10) . . ?
C2 C1 O10 114.5(11) . . ?
C1 C2 C3 118.6(11) . . ?
C1 C2 H2A 120.7 . . ?
C3 C2 H2A 120.7 . . ?
C4 C3 C2 120.8(11) . . ?
C4 C3 H3A 119.6 . . ?
C2 C3 H3A 119.6 . . ?
C5 C4 C3 119.2(11) . . ?
C5 C4 H4A 120.4 . . ?
C3 C4 H4A 120.4 . . ?
C4 C5 C6 121.1(11) . . ?
C4 C5 H5A 119.5 . . ?
C6 C5 H5A 119.5 . . ?
C1 C6 C5 119.0(10) . . ?
C1 C6 H6A 120.5 . . ?
C5 C6 H6A 120.5 . . ?
C12 C7 C8 121.5(11) . . ?
C12 C7 O11 121.0(10) . . ?
C8 C7 O11 117.4(10) . . ?
C7 C8 C9 117.3(13) . . ?
C7 C8 H8A 121.3 . . ?
C9 C8 H8A 121.3 . . ?
C10 C9 C8 121.3(14) . . ?
C10 C9 H9A 119.3 . . ?
C8 C9 H9A 119.3 . . ?
C11 C10 C9 118.4(14) . . ?
C11 C10 H10A 120.8 . . ?
C9 C10 H10A 120.8 . . ?
C10 C11 C12 122.4(15) . . ?
C10 C11 H11A 118.8 . . ?
C12 C11 H11A 118.8 . . ?
C7 C12 C11 119.0(13) . . ?
C7 C12 H12A 120.5 . . ?
C11 C12 H12A 120.5 . . ?
C18 C13 C14 122.0(9) . . ?
C18 C13 O14 114.8(8) . . ?
C14 C13 O14 123.2(9) . . ?
C13 C14 C15 117.2(10) . . ?
C13 C14 H14A 121.4 . . ?
C15 C14 H14A 121.4 . . ?
C16 C15 C14 122.0(10) . . ?
C16 C15 H15A 119.0 . . ?
C14 C15 H15A 119.0 . . ?
C15 C16 C17 119.2(10) . . ?
C15 C16 H16A 120.4 . . ?
C17 C16 H16A 120.4 . . ?
C16 C17 C18 119.5(10) . . ?
C16 C17 H17A 120.3 . . ?
C18 C17 H17A 120.3 . . ?
C13 C18 C17 120.1(10) . . ?
C13 C18 H18A 120.0 . . ?
C17 C18 H18A 120.0 . . ?
C20 C19 C24 122.1(11) . . ?
C20 C19 O15 119.5(10) . . ?
C24 C19 O15 118.5(9) . . ?
C19 C20 C21 117.7(13) . . ?
C19 C20 H20A 121.2 . . ?
C21 C20 H20A 121.2 . . ?
C22 C21 C20 120.1(14) . . ?
C22 C21 H21A 119.9 . . ?
C20 C21 H21A 119.9 . . ?
C23 C22 C21 121.1(14) . . ?
C23 C22 H22A 119.4 . . ?
C21 C22 H22A 119.4 . . ?
C22 C23 C24 120.6(15) . . ?
C22 C23 H23A 119.7 . . ?
C24 C23 H23A 119.7 . . ?
C23 C24 C19 118.3(13) . . ?
C23 C24 H24A 120.8 . . ?
C19 C24 H24A 120.8 . . ?
C26 C25 O18 123.5(9) . . ?
C26 C25 C30 122.9(10) . . ?
O18 C25 C30 113.6(11) . . ?
C25 C26 C27 117.7(13) . . ?
C25 C26 H26A 121.1 . . ?
C27 C26 H26A 121.1 . . ?
C28 C27 C26 119.6(15) . . ?
C28 C27 H27A 120.2 . . ?
C26 C27 H27A 120.2 . . ?
C27 C28 C29 121.4(13) . . ?
C27 C28 H28A 119.3 . . ?
C29 C28 H28A 119.3 . . ?
C28 C29 C30 120.2(15) . . ?
C28 C29 H29A 119.9 . . ?
C30 C29 H29A 119.9 . . ?
C29 C30 C25 118.2(15) . . ?
C29 C30 H30A 120.9 . . ?
C25 C30 H30A 120.9 . . ?
C36 C31 C32 121.5(10) . . ?
C36 C31 O19 123.8(8) . . ?
C32 C31 O19 114.6(10) . . ?
C33 C32 C31 118.3(13) . . ?
C33 C32 H32A 120.8 . . ?
C31 C32 H32A 120.8 . . ?
C32 C33 C34 120.6(13) . . ?
C32 C33 H33A 119.7 . . ?
C34 C33 H33A 119.7 . . ?
C35 C34 C33 118.9(13) . . ?
C35 C34 H34A 120.6 . . ?
C33 C34 H34A 120.6 . . ?
C34 C35 C36 122.2(14) . . ?
C34 C35 H35A 118.9 . . ?
C36 C35 H35A 118.9 . . ?
C31 C36 C35 118.6(11) . . ?
C31 C36 H36A 120.7 . . ?
C35 C36 H36A 120.7 . . ?
N2 C37 C38 121.5(8) . . ?
N2 C37 C42 116.6(7) . . ?
C38 C37 C42 121.9(9) . . ?
C39 C38 C37 118.3(9) . . ?
C39 C38 H38A 120.9 . . ?
C37 C38 H38A 120.9 . . ?
C38 C39 C40 120.9(10) . . ?
C38 C39 H39A 119.6 . . ?
C40 C39 H39A 119.6 . . ?
C39 C40 C41 118.5(9) . . ?
C39 C40 H40A 120.7 . . ?
C41 C40 H40A 120.7 . . ?
N2 C41 C40 121.4(8) . . ?
N2 C41 C51 117.8(7) . . ?
C40 C41 C51 120.7(8) . . ?
N3 C42 C37 114.8(8) . . ?
N3 C42 C50 126.0(8) . . ?
C37 C42 C50 119.2(8) . . ?
O20 C43 N4 120.7(8) . . ?
O20 C43 C44 121.2(8) . . ?
N4 C43 C44 118.0(7) . . ?
C45 C44 C49 118.6(8) . . ?
C45 C44 C43 117.5(8) . . ?
C49 C44 C43 123.8(8) . . ?
C46 C45 C44 120.0(10) . . ?
C46 C45 H45A 120.0 . . ?
C44 C45 H45A 120.0 . . ?
C47 C46 C45 121.0(11) . . ?
C47 C46 H46A 119.5 . . ?
C45 C46 H46A 119.5 . . ?
C48 C47 C46 120.2(10) . . ?
C48 C47 H47A 119.9 . . ?
C46 C47 H47A 119.9 . . ?
C47 C48 C49 120.3(11) . . ?
C47 C48 H48A 119.8 . . ?
C49 C48 H48A 119.8 . . ?
C48 C49 C44 119.6(10) . . ?
C48 C49 H49A 120.2 . . ?
C44 C49 H49A 120.2 . . ?
C42 C50 H50A 109.5 . . ?
C42 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C42 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N5 C51 C41 113.1(7) . . ?
N5 C51 C59 125.1(9) . . ?
C41 C51 C59 121.8(8) . . ?
O21 C52 N6 120.3(8) . . ?
O21 C52 C53 122.6(8) . . ?
N6 C52 C53 117.1(8) . . ?
C58 C53 C54 120.2(9) . . ?
C58 C53 C52 122.5(8) . . ?
C54 C53 C52 117.2(8) . . ?
C53 C54 C55 118.7(10) . . ?
C53 C54 H54A 120.6 . . ?
C55 C54 H54A 120.6 . . ?
C56 C55 C54 121.6(10) . . ?
C56 C55 H55A 119.2 . . ?
C54 C55 H55A 119.2 . . ?
C57 C56 C55 119.3(10) . . ?
C57 C56 H56A 120.4 . . ?
C55 C56 H56A 120.4 . . ?
C56 C57 C58 120.0(11) . . ?
C56 C57 H57A 120.0 . . ?
C58 C57 H57A 120.0 . . ?
C53 C58 C57 120.0(10) . . ?
C53 C58 H58A 120.0 . . ?
C57 C58 H58A 120.0 . . ?
C51 C59 H59A 109.5 . . ?
C51 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C51 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N7 C60 C61 120.8(8) . . ?
N7 C60 C65 115.6(7) . . ?
C61 C60 C65 123.4(8) . . ?
C62 C61 C60 118.8(9) . . ?
C62 C61 H61A 120.6 . . ?
C60 C61 H61A 120.6 . . ?
C63 C62 C61 119.5(9) . . ?
C63 C62 H62A 120.2 . . ?
C61 C62 H62A 120.2 . . ?
C62 C63 C64 119.6(9) . . ?
C62 C63 H63A 120.2 . . ?
C64 C63 H63A 120.2 . . ?
N7 C64 C63 121.0(8) . . ?
N7 C64 C74 117.3(7) . . ?
C63 C64 C74 121.5(8) . . ?
N8 C65 C60 114.2(8) . . ?
N8 C65 C73 126.8(8) . . ?
C60 C65 C73 118.7(8) . . ?
O22 C66 N9 120.4(8) . . ?
O22 C66 C67 122.4(9) . . ?
N9 C66 C67 117.2(8) . . ?
C72 C67 C68 120.0(10) . . ?
C72 C67 C66 123.6(9) . . ?
C68 C67 C66 116.3(9) . . ?
C69 C68 C67 119.9(12) . . ?
C69 C68 H68A 120.0 . . ?
C67 C68 H68A 120.0 . . ?
C70 C69 C68 119.5(13) . . ?
C70 C69 H69A 120.3 . . ?
C68 C69 H69A 120.3 . . ?
C69 C70 C71 120.5(11) . . ?
C69 C70 H70A 119.7 . . ?
C71 C70 H70A 119.7 . . ?
C72 C71 C70 119.1(11) . . ?
C72 C71 H71A 120.4 . . ?
C70 C71 H71A 120.4 . . ?
C67 C72 C71 120.9(11) . . ?
C67 C72 H72A 119.6 . . ?
C71 C72 H72A 119.6 . . ?
C65 C73 H73A 109.5 . . ?
C65 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C65 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
N10 C74 C64 113.7(7) . . ?
N10 C74 C82 125.1(8) . . ?
C64 C74 C82 121.2(7) . . ?
O23 C75 N11 119.3(8) . . ?
O23 C75 C76 122.3(8) . . ?
N11 C75 C76 118.5(8) . . ?
C77 C76 C81 119.0(9) . . ?
C77 C76 C75 118.9(8) . . ?
C81 C76 C75 122.0(9) . . ?
C78 C77 C76 120.4(10) . . ?
C78 C77 H77A 119.8 . . ?
C76 C77 H77A 119.8 . . ?
C77 C78 C79 120.5(11) . . ?
C77 C78 H78A 119.7 . . ?
C79 C78 H78A 119.7 . . ?
C80 C79 C78 120.4(11) . . ?
C80 C79 H79A 119.8 . . ?
C78 C79 H79A 119.8 . . ?
C79 C80 C81 118.9(11) . . ?
C79 C80 H80A 120.6 . . ?
C81 C80 H80A 120.6 . . ?
C76 C81 C80 120.8(10) . . ?
C76 C81 H81A 119.6 . . ?
C80 C81 H81A 119.6 . . ?
C74 C82 H82A 109.5 . . ?
C74 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C74 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
O24 C83 H83A 109.5 . . ?
O24 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
O24 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
O25 C84 H84A 109.5 . . ?
O25 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
O25 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
O26 C85 H85A 109.5 . . ?
O26 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
O26 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
O27 C86 H86A 109.5 . . ?
O27 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
O27 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
O12 Dy1 O8 75.1(2) . . ?
O12 Dy1 O16 136.1(2) . . ?
O8 Dy1 O16 145.6(2) . . ?
O12 Dy1 O20 84.5(2) . . ?
O8 Dy1 O20 90.5(2) . . ?
O16 Dy1 O20 80.72(19) . . ?
O12 Dy1 O21 69.86(19) . . ?
O8 Dy1 O21 140.04(19) . . ?
O16 Dy1 O21 74.16(18) . . ?
O20 Dy1 O21 104.27(19) . . ?
O12 Dy1 N3 134.0(2) . . ?
O8 Dy1 N3 73.0(2) . . ?
O16 Dy1 N3 73.3(2) . . ?
O20 Dy1 N3 63.8(2) . . ?
O21 Dy1 N3 146.75(19) . . ?
O12 Dy1 N2 134.8(2) . . ?
O8 Dy1 N2 73.0(2) . . ?
O16 Dy1 N2 85.6(2) . . ?
O20 Dy1 N2 126.5(2) . . ?
O21 Dy1 N2 121.1(2) . . ?
N3 Dy1 N2 62.7(2) . . ?
O12 Dy1 N5 95.2(2) . . ?
O8 Dy1 N5 102.8(2) . . ?
O16 Dy1 N5 90.1(2) . . ?
O20 Dy1 N5 166.1(2) . . ?
O21 Dy1 N5 62.9(2) . . ?
N3 Dy1 N5 123.5(2) . . ?
N2 Dy1 N5 62.4(2) . . ?
O9 Dy2 O13 73.3(2) 1_455 1_455 ?
O9 Dy2 O17 137.5(2) 1_455 . ?
O13 Dy2 O17 143.4(2) 1_455 . ?
O9 Dy2 O22 85.8(2) 1_455 . ?
O13 Dy2 O22 139.3(2) 1_455 . ?
O17 Dy2 O22 73.2(2) . . ?
O9 Dy2 O23 143.9(2) 1_455 . ?
O13 Dy2 O23 79.97(19) 1_455 . ?
O17 Dy2 O23 77.20(19) . . ?
O22 Dy2 O23 99.7(2) . . ?
O9 Dy2 O24 78.6(2) 1_455 . ?
O13 Dy2 O24 75.6(2) 1_455 . ?
O17 Dy2 O24 122.2(2) . . ?
O22 Dy2 O24 66.1(2) . . ?
O23 Dy2 O24 71.5(2) . . ?
O9 Dy2 N7 79.8(2) 1_455 . ?
O13 Dy2 N7 86.5(2) 1_455 . ?
O17 Dy2 N7 82.3(2) . . ?
O22 Dy2 N7 124.3(2) . . ?
O23 Dy2 N7 122.8(2) . . ?
O24 Dy2 N7 155.1(2) . . ?
O9 Dy2 N8 68.3(2) 1_455 . ?
O13 Dy2 N8 133.2(2) 1_455 . ?
O17 Dy2 N8 69.3(2) . . ?
O22 Dy2 N8 63.2(2) . . ?
O23 Dy2 N8 145.4(2) . . ?
O24 Dy2 N8 120.1(2) . . ?
N7 Dy2 N8 61.5(2) . . ?
O9 Dy2 N10 124.3(2) 1_455 . ?
O13 Dy2 N10 66.3(2) 1_455 . ?
O17 Dy2 N10 77.7(2) . . ?
O22 Dy2 N10 148.72(19) . . ?
O23 Dy2 N10 62.21(19) . . ?
O24 Dy2 N10 123.5(2) . . ?
N7 Dy2 N10 61.4(2) . . ?
N8 Dy2 N10 116.4(2) . . ?
O5 N1 O6 121.2(11) . . ?
O5 N1 O7 121.8(9) . . ?
O6 N1 O7 117.0(11) . . ?
C41 N2 C37 119.4(7) . . ?
C41 N2 Dy1 120.1(5) . . ?
C37 N2 Dy1 120.1(5) . . ?
C42 N3 N4 119.2(7) . . ?
C42 N3 Dy1 123.9(6) . . ?
N4 N3 Dy1 116.1(5) . . ?
C43 N4 N3 114.3(7) . . ?
C43 N4 H4 122.8 . . ?
N3 N4 H4 122.8 . . ?
C51 N5 N6 120.5(8) . . ?
C51 N5 Dy1 123.6(6) . . ?
N6 N5 Dy1 115.3(5) . . ?
C52 N6 N5 115.1(7) . . ?
C52 N6 H6 122.4 . . ?
N5 N6 H6 122.4 . . ?
C64 N7 C60 120.0(7) . . ?
C64 N7 Dy2 118.8(5) . . ?
C60 N7 Dy2 120.8(5) . . ?
C65 N8 N9 119.4(7) . . ?
C65 N8 Dy2 124.7(5) . . ?
N9 N8 Dy2 115.4(5) . . ?
C66 N9 N8 115.1(7) . . ?
C66 N9 H9 122.4 . . ?
N8 N9 H9 122.4 . . ?
C74 N10 N11 119.4(7) . . ?
C74 N10 Dy2 119.6(5) . . ?
N11 N10 Dy2 116.4(5) . . ?
C75 N11 N10 115.7(7) . . ?
C75 N11 H11 122.2 . . ?
N10 N11 H11 122.2 . . ?
P1 O8 Dy1 148.8(4) . . ?
P1 O9 Dy2 152.0(4) . 1_655 ?
C1 O10 P1 126.2(7) . . ?
C7 O11 P1 125.9(6) . . ?
P2 O12 Dy1 163.1(4) . . ?
P2 O13 Dy2 147.9(4) . 1_655 ?
C13 O14 P2 125.9(6) . . ?
C19 O15 P2 123.2(5) . . ?
P3 O16 Dy1 143.8(3) . . ?
P3 O17 Dy2 151.4(4) . . ?
C25 O18 P3 123.5(7) . . ?
C31 O19 P3 124.0(6) . . ?
C43 O20 Dy1 124.1(5) . . ?
C52 O21 Dy1 122.8(5) . . ?
C66 O22 Dy2 125.4(6) . . ?
C75 O23 Dy2 125.4(5) . . ?
C83 O24 Dy2 132.6(7) . . ?
C83 O24 H24B 113.8 . . ?
Dy2 O24 H24B 113.6 . . ?
C84 O25 H25A 109.4 . . ?
C85 O26 H26B 110.4 . . ?
C86 O27 H27B 112.6 . . ?
O8 P1 O9 121.0(4) . . ?
O8 P1 O11 109.7(4) . . ?
O9 P1 O11 106.7(3) . . ?
O8 P1 O10 110.1(5) . . ?
O9 P1 O10 108.5(4) . . ?
O11 P1 O10 98.5(5) . . ?
O12 P2 O13 120.0(3) . . ?
O12 P2 O15 106.0(3) . . ?
O13 P2 O15 109.7(3) . . ?
O12 P2 O14 110.2(4) . . ?
O13 P2 O14 104.7(3) . . ?
O15 P2 O14 105.3(3) . . ?
O17 P3 O16 115.7(3) . . ?
O17 P3 O19 111.3(3) . . ?
O16 P3 O19 111.2(3) . . ?
O17 P3 O18 110.9(3) . . ?
O16 P3 O18 110.3(3) . . ?
O19 P3 O18 95.7(3) . . ?
O4B Cl1B O2B 112.1(10) . . ?
O4B Cl1B O1B 111.2(10) . . ?
O2B Cl1B O1B 108.7(9) . . ?
O4B Cl1B O3B 110.7(10) . . ?
O2B Cl1B O3B 107.6(9) . . ?
O1B Cl1B O3B 106.4(9) . . ?
O1Y Cl1Y O4Y 111.7(11) . . ?
O1Y Cl1Y O2Y 110.2(11) . . ?
O4Y Cl1Y O2Y 109.1(11) . . ?
O1Y Cl1Y O3Y 109.4(11) . . ?
O4Y Cl1Y O3Y 108.3(11) . . ?
O2Y Cl1Y O3Y 108.2(11) . . ?
O1A Cl1A O3A 109.9(7) . . ?
O1A Cl1A O4A 109.9(7) . . ?
O3A Cl1A O4A 109.8(8) . . ?
O1A Cl1A O2A 109.1(7) . . ?
O3A Cl1A O2A 109.7(7) . . ?
O4A Cl1A O2A 108.5(7) . . ?
O4Z Cl1Z O1Z 109.9(12) . . ?
O4Z Cl1Z O2Z 109.8(12) . . ?
O1Z Cl1Z O2Z 109.5(12) . . ?
O4Z Cl1Z O3Z 109.0(12) . . ?
O1Z Cl1Z O3Z 109.7(12) . . ?
O2Z Cl1Z O3Z 108.8(12) . . ?

_refine_diff_density_max         1.941
_refine_diff_density_min         -1.811
_refine_diff_density_rms         0.163

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1979975'
loop_
_audit_author_name
_audit_author_address
'Guo Peng'
;Nanjing Tech University
China
;
_audit_update_record             
;
2020-01-26 deposited with the CCDC.	2020-03-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C83 H76 Er2 N10 O17 P3, 2(Cl O4), N O3, 3(C H4 O)'
_chemical_formula_sum            'C86 H88 Cl2 Er2 N11 O31 P3'
_chemical_formula_weight         2270.00

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.0197(5)
_cell_length_b                   25.3950(11)
_cell_length_c                   28.8323(13)
_cell_angle_alpha                90
_cell_angle_beta                 99.940(2)
_cell_angle_gamma                90
_cell_volume                     9389.9(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9961
_cell_measurement_theta_min      2.87
_cell_measurement_theta_max      25.36

_exptl_crystal_description       sheet
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_F_000             4576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.970
_shelx_estimated_absorpt_T_min   0.718
_shelx_estimated_absorpt_T_max   0.925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4133
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51031
_diffrn_reflns_av_unetI/netI     0.1160
_diffrn_reflns_av_R_equivalents  0.1163
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.923
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_full        25.024
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             16251
_reflns_number_gt                11040
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0988P)²+4.8772P] 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         16251
_refine_ls_number_parameters     1316
_refine_ls_number_restraints     1129
_refine_ls_R_factor_all          0.1325
_refine_ls_R_factor_gt           0.0847
_refine_ls_wR_factor_ref         0.2098
_refine_ls_wR_factor_gt          0.1885
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_restrained_S_all      1.147
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.3072(11) 0.1367(6) 0.2879(5) 0.037(3) Uani 1 1 d . U . . .
C2 C 1.3468(13) 0.1010(6) 0.3217(6) 0.049(4) Uani 1 1 d . . . . .
H2A H 1.3613 0.0660 0.3129 0.058 Uiso 1 1 calc R U . . .
C3 C 1.3659(13) 0.1156(7) 0.3691(6) 0.053(5) Uani 1 1 d . . . . .
H3A H 1.3939 0.0905 0.3923 0.064 Uiso 1 1 calc R U . . .
C4 C 1.3451(14) 0.1653(7) 0.3824(6) 0.053(4) Uani 1 1 d . . . . .
H4A H 1.3573 0.1755 0.4146 0.064 Uiso 1 1 calc R U . . .
C5 C 1.3054(12) 0.2006(7) 0.3471(7) 0.054(5) Uani 1 1 d . . . . .
H5A H 1.2904 0.2356 0.3555 0.065 Uiso 1 1 calc R U . . .
C6 C 1.2868(10) 0.1865(6) 0.2999(6) 0.038(4) Uani 1 1 d . . . . .
H6A H 1.2601 0.2116 0.2764 0.046 Uiso 1 1 calc R U . . .
C7 C 1.2687(10) 0.0676(5) 0.1412(6) 0.034(3) Uani 1 1 d . . . . .
C8 C 1.2486(16) 0.0662(8) 0.0929(7) 0.070(6) Uani 1 1 d . . . . .
H8A H 1.2675 0.0947 0.0747 0.084 Uiso 1 1 calc R U . . .
C9 C 1.1985(18) 0.0205(9) 0.0708(8) 0.085(7) Uani 1 1 d . . . . .
H9A H 1.1840 0.0181 0.0375 0.102 Uiso 1 1 calc R U . . .
C10 C 1.1714(13) -0.0197(8) 0.0975(8) 0.066(6) Uani 1 1 d . . . . .
H10A H 1.1377 -0.0499 0.0825 0.079 Uiso 1 1 calc R U . . .
C11 C 1.1919(15) -0.0170(7) 0.1445(7) 0.064(6) Uani 1 1 d . . . . .
H11A H 1.1736 -0.0453 0.1630 0.077 Uiso 1 1 calc R U . . .
C12 C 1.2397(14) 0.0273(6) 0.1657(7) 0.055(5) Uani 1 1 d . . . . .
H12A H 1.2525 0.0292 0.1991 0.066 Uiso 1 1 calc R U . . .
C13 C 1.2394(9) 0.3361(5) 0.2923(5) 0.021(3) Uani 1 1 d . . . . .
C14 C 1.1342(10) 0.3400(6) 0.2833(5) 0.036(3) Uani 1 1 d . . . . .
H14A H 1.0966 0.3374 0.2520 0.043 Uiso 1 1 calc R U . . .
C15 C 1.0827(11) 0.3479(6) 0.3213(5) 0.040(4) Uani 1 1 d . . . . .
H15A H 1.0087 0.3494 0.3154 0.048 Uiso 1 1 calc R U . . .
C16 C 1.1330(12) 0.3534(6) 0.3659(6) 0.045(4) Uani 1 1 d . . . . .
H16A H 1.0951 0.3594 0.3908 0.053 Uiso 1 1 calc R U . . .
C17 C 1.2393(11) 0.3502(6) 0.3748(5) 0.038(4) Uani 1 1 d . . . . .
H17A H 1.2762 0.3537 0.4061 0.046 Uiso 1 1 calc R U . . .
C18 C 1.2939(10) 0.3418(5) 0.3374(5) 0.034(3) Uani 1 1 d . . . . .
H18A H 1.3679 0.3401 0.3432 0.041 Uiso 1 1 calc R U . . .
C19 C 1.2595(9) 0.4082(5) 0.1728(5) 0.031(3) Uani 1 1 d . . . . .
C20 C 1.2963(13) 0.4161(6) 0.1324(7) 0.056(5) Uani 1 1 d . . . . .
H20A H 1.2902 0.3894 0.1091 0.067 Uiso 1 1 calc R U . . .
C21 C 1.3446(15) 0.4651(9) 0.1251(10) 0.089(8) Uani 1 1 d . . . . .
H21A H 1.3712 0.4717 0.0970 0.107 Uiso 1 1 calc R U . . .
C22 C 1.3516(15) 0.5016(7) 0.1593(10) 0.075(7) Uani 1 1 d . . . . .
H22A H 1.3819 0.5346 0.1542 0.090 Uiso 1 1 calc R U . . .
C23 C 1.3184(17) 0.4940(8) 0.1996(8) 0.076(7) Uani 1 1 d . . . . .
H23A H 1.3274 0.5205 0.2232 0.091 Uiso 1 1 calc R U . . .
C24 C 1.2705(13) 0.4470(6) 0.2068(7) 0.057(5) Uani 1 1 d . . . . .
H24A H 1.2449 0.4413 0.2353 0.068 Uiso 1 1 calc R U . . .
C25 C 0.7457(10) 0.2687(7) 0.0815(5) 0.040(4) Uani 1 1 d . U . . .
C26 C 0.7326(10) 0.2151(7) 0.0749(5) 0.047(4) Uani 1 1 d . U . . .
H26A H 0.7321 0.1923 0.1009 0.057 Uiso 1 1 calc R U . . .
C27 C 0.7200(12) 0.1952(9) 0.0290(6) 0.065(5) Uani 1 1 d . U . . .
H27A H 0.7122 0.1585 0.0231 0.078 Uiso 1 1 calc R U . . .
C28 C 0.7191(15) 0.2311(10) -0.0079(7) 0.076(5) Uani 1 1 d . U . . .
H28A H 0.7131 0.2177 -0.0390 0.091 Uiso 1 1 calc R U . . .
C29 C 0.7263(15) 0.2832(10) -0.0017(7) 0.075(5) Uani 1 1 d . U . . .
H29A H 0.7204 0.3063 -0.0280 0.090 Uiso 1 1 calc R U . . .
C30 C 0.7429(12) 0.3031(9) 0.0441(6) 0.058(4) Uani 1 1 d . U . . .
H30A H 0.7520 0.3399 0.0495 0.069 Uiso 1 1 calc R U . . .
C31 C 0.8031(9) 0.3139(5) 0.2551(5) 0.027(3) Uani 1 1 d . U . . .
C32 C 0.8023(10) 0.3644(7) 0.2743(6) 0.050(4) Uani 1 1 d . . . . .
H32A H 0.7997 0.3953 0.2556 0.060 Uiso 1 1 calc R U . . .
C33 C 0.8056(12) 0.3662(8) 0.3247(6) 0.055(4) Uani 1 1 d . U . . .
H33A H 0.8029 0.3994 0.3396 0.066 Uiso 1 1 calc R U . . .
C34 C 0.8119(12) 0.3245(8) 0.3496(7) 0.059(5) Uani 1 1 d . U . . .
H34A H 0.8159 0.3278 0.3827 0.070 Uiso 1 1 calc R U . . .
C35 C 0.8133(11) 0.2756(7) 0.3309(6) 0.047(4) Uani 1 1 d . U . . .
H35A H 0.8165 0.2455 0.3507 0.057 Uiso 1 1 calc R U . . .
C36 C 0.8101(9) 0.2693(6) 0.2815(5) 0.035(4) Uani 1 1 d . . . . .
H36A H 0.8126 0.2354 0.2677 0.042 Uiso 1 1 calc R U . . .
C37 C 0.9700(9) 0.1030(5) 0.1222(5) 0.023(3) Uani 1 1 d . . . . .
C38 C 0.9480(11) 0.0649(5) 0.0873(5) 0.033(3) Uani 1 1 d . . . . .
H38A H 0.9313 0.0298 0.0949 0.040 Uiso 1 1 calc R U . . .
C39 C 0.9509(13) 0.0790(6) 0.0416(5) 0.044(4) Uani 1 1 d . . . . .
H39A H 0.9394 0.0533 0.0173 0.053 Uiso 1 1 calc R U . . .
C40 C 0.9705(11) 0.1310(5) 0.0311(5) 0.036(3) Uani 1 1 d . . . . .
H40A H 0.9714 0.1414 -0.0005 0.043 Uiso 1 1 calc R U . . .
C41 C 0.9885(9) 0.1669(5) 0.0668(4) 0.021(3) Uani 1 1 d . . . . .
C42 C 0.9701(9) 0.0904(6) 0.1728(5) 0.026(3) Uani 1 1 d . . . . .
C43 C 1.0090(8) 0.1670(5) 0.2746(4) 0.017(3) Uani 1 1 d . . . . .
C44 C 0.9954(9) 0.1647(5) 0.3248(4) 0.024(3) Uani 1 1 d . . . . .
C45 C 1.0332(11) 0.2078(6) 0.3527(5) 0.037(3) Uani 1 1 d . . . . .
H45A H 1.0671 0.2359 0.3396 0.044 Uiso 1 1 calc R U . . .
C46 C 1.0211(11) 0.2095(6) 0.3987(6) 0.045(4) Uani 1 1 d . . . . .
H46A H 1.0496 0.2383 0.4177 0.054 Uiso 1 1 calc R U . . .
C47 C 0.9696(14) 0.1713(8) 0.4182(6) 0.059(5) Uani 1 1 d . . . . .
H47A H 0.9599 0.1741 0.4500 0.070 Uiso 1 1 calc R U . . .
C48 C 0.9315(17) 0.1281(8) 0.3913(6) 0.070(6) Uani 1 1 d . . . . .
H48A H 0.8965 0.1008 0.4048 0.084 Uiso 1 1 calc R U . . .
C49 C 0.9445(13) 0.1247(6) 0.3443(5) 0.047(4) Uani 1 1 d . . . . .
H49A H 0.9185 0.0951 0.3258 0.057 Uiso 1 1 calc R U . . .
C50 C 0.9592(11) 0.0335(5) 0.1870(5) 0.034(3) Uani 1 1 d . . . . .
H50A H 0.9731 0.0307 0.2214 0.051 Uiso 1 1 calc R U . . .
H50B H 1.0094 0.0118 0.1738 0.051 Uiso 1 1 calc R U . . .
H50C H 0.8883 0.0212 0.1750 0.051 Uiso 1 1 calc R U . . .
C51 C 1.0046(10) 0.2234(5) 0.0577(4) 0.026(3) Uani 1 1 d . . . . .
C52 C 0.9988(9) 0.3346(5) 0.1289(5) 0.027(3) Uani 1 1 d . . . . .
C53 C 0.9882(9) 0.3927(5) 0.1251(5) 0.022(3) Uani 1 1 d . U . . .
C54 C 0.9400(13) 0.4188(5) 0.1563(6) 0.046(4) Uani 1 1 d . . . . .
H54A H 0.9172 0.3998 0.1810 0.055 Uiso 1 1 calc R U . . .
C55 C 0.9235(13) 0.4716(6) 0.1530(6) 0.050(4) Uani 1 1 d . . . . .
H55A H 0.8867 0.4886 0.1745 0.061 Uiso 1 1 calc R U . . .
C56 C 0.9596(12) 0.5004(6) 0.1190(6) 0.044(4) Uani 1 1 d . . . . .
H56A H 0.9459 0.5371 0.1156 0.053 Uiso 1 1 calc R U . . .
C57 C 1.0154(15) 0.4751(7) 0.0902(7) 0.064(5) Uani 1 1 d . . . . .
H57A H 1.0461 0.4944 0.0679 0.077 Uiso 1 1 calc R U . . .
C58 C 1.0276(13) 0.4209(6) 0.0932(7) 0.056(5) Uani 1 1 d . . . . .
H58A H 1.0648 0.4034 0.0722 0.067 Uiso 1 1 calc R U . . .
C59 C 1.0116(12) 0.2417(6) 0.0096(5) 0.042(4) Uani 1 1 d . . . . .
H59A H 1.0539 0.2738 0.0114 0.064 Uiso 1 1 calc R U . . .
H59B H 0.9414 0.2492 -0.0077 0.064 Uiso 1 1 calc R U . . .
H59C H 1.0440 0.2142 -0.0070 0.064 Uiso 1 1 calc R U . . .
C60 C 0.5635(8) 0.2076(5) 0.2929(4) 0.018(3) Uani 1 1 d . . . . .
C61 C 0.5718(9) 0.2102(5) 0.3415(5) 0.028(3) Uani 1 1 d . . . . .
H61A H 0.5796 0.1789 0.3599 0.034 Uiso 1 1 calc R U . . .
C62 C 0.5686(10) 0.2592(6) 0.3628(5) 0.031(3) Uani 1 1 d . . . . .
H62A H 0.5738 0.2618 0.3960 0.037 Uiso 1 1 calc R U . . .
C63 C 0.5577(8) 0.3041(5) 0.3349(5) 0.025(3) Uani 1 1 d . . . . .
H63A H 0.5572 0.3381 0.3485 0.030 Uiso 1 1 calc R U . . .
C64 C 0.5476(8) 0.2977(5) 0.2863(4) 0.016(2) Uani 1 1 d . . . . .
C65 C 0.5779(8) 0.1579(5) 0.2681(5) 0.025(3) Uani 1 1 d . . . . .
C66 C 0.5606(8) 0.1286(5) 0.1482(4) 0.015(2) Uani 1 1 d . U . . .
C67 C 0.5906(10) 0.0856(5) 0.1174(5) 0.028(3) Uani 1 1 d . U . . .
C68 C 0.5481(15) 0.0882(7) 0.0704(7) 0.068(5) Uani 1 1 d . U . . .
H68A H 0.5012 0.1158 0.0593 0.081 Uiso 1 1 calc R U . . .
C69 C 0.5728(17) 0.0509(8) 0.0389(7) 0.080(5) Uani 1 1 d . U . . .
H69A H 0.5413 0.0523 0.0066 0.097 Uiso 1 1 calc R U . . .
C70 C 0.6427(14) 0.0124(8) 0.0548(7) 0.068(5) Uani 1 1 d . U . . .
H70A H 0.6615 -0.0124 0.0331 0.082 Uiso 1 1 calc R U . . .
C71 C 0.6863(13) 0.0087(7) 0.1012(7) 0.057(4) Uani 1 1 d . U . . .
H71A H 0.7328 -0.0191 0.1122 0.069 Uiso 1 1 calc R U . . .
C72 C 0.6609(12) 0.0471(6) 0.1321(6) 0.049(4) Uani 1 1 d . U . . .
H72A H 0.6936 0.0462 0.1642 0.059 Uiso 1 1 calc R U . . .
C73 C 0.6100(11) 0.1091(5) 0.2958(5) 0.034(3) Uani 1 1 d . . . . .
H73A H 0.6520 0.0869 0.2784 0.051 Uiso 1 1 calc R U . . .
H73B H 0.5478 0.0896 0.3007 0.051 Uiso 1 1 calc R U . . .
H73C H 0.6513 0.1187 0.3263 0.051 Uiso 1 1 calc R U . . .
C74 C 0.5442(8) 0.3453(5) 0.2550(4) 0.019(3) Uani 1 1 d . . . . .
C75 C 0.5515(9) 0.3566(5) 0.1341(5) 0.026(3) Uani 1 1 d . . . . .
C76 C 0.5750(9) 0.3961(5) 0.1001(4) 0.022(3) Uani 1 1 d . U . . .
C77 C 0.5225(13) 0.3914(6) 0.0528(5) 0.044(4) Uani 1 1 d . . . . .
H77A H 0.4732 0.3640 0.0441 0.052 Uiso 1 1 calc R U . . .
C78 C 0.5436(15) 0.4264(7) 0.0203(6) 0.061(5) Uani 1 1 d . . . . .
H78A H 0.5075 0.4232 -0.0112 0.074 Uiso 1 1 calc R U . . .
C79 C 0.6144(15) 0.4659(7) 0.0309(6) 0.057(5) Uani 1 1 d . . . . .
H79A H 0.6276 0.4894 0.0070 0.069 Uiso 1 1 calc R U . . .
C80 C 0.6672(12) 0.4717(6) 0.0766(6) 0.046(4) Uani 1 1 d . . . . .
H80A H 0.7169 0.4991 0.0847 0.056 Uiso 1 1 calc R U . . .
C81 C 0.6447(10) 0.4356(6) 0.1110(5) 0.033(3) Uani 1 1 d . . . . .
H81A H 0.6796 0.4392 0.1426 0.040 Uiso 1 1 calc R U . . .
C82 C 0.5342(9) 0.4008(5) 0.2730(5) 0.024(3) Uani 1 1 d . . . . .
H82A H 0.4948 0.4224 0.2479 0.036 Uiso 1 1 calc R U . . .
H82B H 0.6039 0.4159 0.2828 0.036 Uiso 1 1 calc R U . . .
H82C H 0.4976 0.3999 0.3000 0.036 Uiso 1 1 calc R U . . .
C83 C 0.2908(14) 0.2663(8) 0.0815(7) 0.076(7) Uani 1 1 d . . . . .
H83A H 0.2229 0.2501 0.0822 0.114 Uiso 1 1 calc R U . . .
H83B H 0.2999 0.2710 0.0487 0.114 Uiso 1 1 calc R U . . .
H83C H 0.2942 0.3007 0.0971 0.114 Uiso 1 1 calc R U . . .
C84 C 0.413(2) 0.2029(11) 0.9911(10) 0.122(11) Uani 1 1 d . . . . .
H84A H 0.4701 0.2222 1.0102 0.183 Uiso 1 1 calc R U . . .
H84B H 0.3645 0.2279 0.9728 0.183 Uiso 1 1 calc R U . . .
H84C H 0.4406 0.1790 0.9696 0.183 Uiso 1 1 calc R U . . .
C85 C 1.001(2) 0.4769(12) 0.2977(16) 0.21(2) Uani 1 1 d . . . . .
H85A H 0.9942 0.4444 0.2791 0.319 Uiso 1 1 calc R U . . .
H85B H 0.9900 0.4692 0.3298 0.319 Uiso 1 1 calc R U . . .
H85C H 1.0711 0.4916 0.2988 0.319 Uiso 1 1 calc R U . . .
C86 C 0.860(2) 0.4087(10) 0.9970(10) 0.122(9) Uani 1 1 d D U . . .
H86A H 0.8275 0.4110 1.0251 0.184 Uiso 1 1 calc R U . . .
H86B H 0.8064 0.4037 0.9692 0.184 Uiso 1 1 calc R U . . .
H86C H 0.8985 0.4414 0.9936 0.184 Uiso 1 1 calc R U . . .
Er1 Er 1.03771(4) 0.21930(2) 0.17683(2) 0.01502(15) Uani 1 1 d . . . . .
Er2 Er 0.49270(4) 0.24350(2) 0.17738(2) 0.01595(15) Uani 1 1 d . . . . .
N1 N 0.6722(13) 0.5076(6) 0.2248(5) 0.051(4) Uani 1 1 d . . . . .
N2 N 0.9875(7) 0.1536(4) 0.1123(3) 0.017(2) Uani 1 1 d . U . . .
N3 N 0.9806(7) 0.1310(4) 0.2002(4) 0.022(2) Uani 1 1 d . . . . .
N4 N 0.9789(7) 0.1237(4) 0.2473(3) 0.019(2) Uani 1 1 d . . . . .
H4 H 0.9601 0.0938 0.2589 0.023 Uiso 1 1 calc R U . . .
N5 N 1.0113(8) 0.2530(4) 0.0939(4) 0.029(3) Uani 1 1 d . . . . .
N6 N 1.0140(8) 0.3075(4) 0.0898(4) 0.029(3) Uani 1 1 d . . . . .
H6 H 1.0246 0.3234 0.0640 0.035 Uiso 1 1 calc R U . . .
N7 N 0.5468(7) 0.2509(4) 0.2651(3) 0.016(2) Uani 1 1 d . . . . .
N8 N 0.5666(7) 0.1615(4) 0.2231(4) 0.017(2) Uani 1 1 d . U . . .
N9 N 0.5840(7) 0.1192(4) 0.1951(4) 0.023(2) Uani 1 1 d . U . . .
H9 H 0.6083 0.0888 0.2068 0.027 Uiso 1 1 calc R U . . .
N10 N 0.5558(7) 0.3327(4) 0.2116(4) 0.020(2) Uani 1 1 d . . . . .
N11 N 0.5615(7) 0.3727(4) 0.1805(4) 0.020(2) Uani 1 1 d . U . . .
H11 H 0.5708 0.4059 0.1892 0.024 Uiso 1 1 calc R U . . .
O5 O 0.5863(13) 0.4977(6) 0.2048(5) 0.077(4) Uani 1 1 d . . . . .
O6 O 0.7491(14) 0.4784(7) 0.2314(6) 0.127(8) Uani 1 1 d . . . . .
O7 O 0.6950(8) 0.5547(5) 0.2455(4) 0.059(3) Uani 1 1 d . . . . .
O8 O 1.1758(6) 0.1654(3) 0.1761(4) 0.037(2) Uani 1 1 d . . . . .
O9 O 1.3650(6) 0.1945(3) 0.2022(3) 0.027(2) Uani 1 1 d . . . . .
O10 O 1.2930(10) 0.1191(5) 0.2418(4) 0.068(3) Uani 1 1 d . U . . .
O11 O 1.3270(7) 0.1093(4) 0.1625(4) 0.046(3) Uani 1 1 d . . . . .
O12 O 1.1804(6) 0.2705(3) 0.2014(3) 0.0191(18) Uani 1 1 d . . . . .
O13 O 1.3591(5) 0.3012(3) 0.1842(3) 0.0189(18) Uani 1 1 d . U . . .
O14 O 1.3026(6) 0.3277(3) 0.2582(3) 0.024(2) Uani 1 1 d . . . . .
O15 O 1.2053(5) 0.3624(3) 0.1805(3) 0.023(2) Uani 1 1 d . . . . .
O16 O 0.8638(5) 0.2257(3) 0.1795(3) 0.0152(17) Uani 1 1 d . U . . .
O17 O 0.6711(5) 0.2388(3) 0.1798(3) 0.0175(17) Uani 1 1 d . U . . .
O18 O 0.7622(6) 0.2936(4) 0.1252(3) 0.026(2) Uani 1 1 d . . . . .
O19 O 0.7977(6) 0.3138(3) 0.2057(3) 0.027(2) Uani 1 1 d . . . . .
O20 O 1.0439(6) 0.2058(3) 0.2577(3) 0.0188(18) Uani 1 1 d . . . . .
O21 O 0.9931(5) 0.3114(3) 0.1657(3) 0.0156(17) Uani 1 1 d . U . . .
O22 O 0.5234(6) 0.1693(3) 0.1319(3) 0.025(2) Uani 1 1 d . . . . .
O23 O 0.5238(6) 0.3114(3) 0.1229(3) 0.0250(19) Uani 1 1 d . . . . .
O24 O 0.3697(7) 0.2339(4) 0.1047(3) 0.040(3) Uani 1 1 d . . . . .
H24B H 0.3768 0.2053 0.0902 0.048 Uiso 1 1 d R U . . .
O25 O 0.3581(11) 0.1729(6) 1.0214(4) 0.081(4) Uani 1 1 d . . . . .
H25A H 0.3088 0.1568 1.0041 0.097 Uiso 1 1 d R U . . .
O26 O 0.9258(13) 0.5140(6) 0.2767(6) 0.111(6) Uani 1 1 d . . . . .
H26B H 0.8714 0.4987 0.2627 0.133 Uiso 1 1 d R U . . .
O27 O 0.9331(11) 0.3639(6) 1.0018(5) 0.082(4) Uani 1 1 d D U . . .
H27B H 0.9900 0.3719 0.9932 0.098 Uiso 1 1 d R U . . .
P1 P 1.2854(2) 0.15238(13) 0.19489(12) 0.0223(7) Uani 1 1 d . U . . .
P2 P 1.2625(2) 0.31133(12) 0.20426(11) 0.0185(7) Uani 1 1 d . . . . .
P3 P 0.7730(2) 0.26250(12) 0.17373(11) 0.0185(7) Uani 1 1 d . . . . .
Cl1B Cl 0.1898(8) 0.3674(5) 0.9718(4) 0.073(3) Uani 0.635(12) 1 d D U P A 1
O1B O 0.1782(16) 0.3594(9) 1.0198(5) 0.101(5) Uani 0.635(12) 1 d D U P A 1
O2B O 0.0907(12) 0.3820(9) 0.9458(7) 0.110(6) Uani 0.635(12) 1 d D U P A 1
O3B O 0.2191(17) 0.3182(7) 0.9538(7) 0.110(6) Uani 0.635(12) 1 d D U P A 1
O4B O 0.2652(15) 0.4064(8) 0.9693(8) 0.113(6) Uani 0.635(12) 1 d D U P A 1
Cl1Y Cl 0.1847(16) 0.3857(9) 0.9708(8) 0.090(5) Uani 0.365(12) 1 d D U P A 2
O1Y O 0.130(3) 0.4293(12) 0.9858(12) 0.109(7) Uani 0.365(12) 1 d D U P A 2
O2Y O 0.185(3) 0.3904(15) 0.9214(8) 0.102(6) Uani 0.365(12) 1 d D U P A 2
O3Y O 0.132(3) 0.3383(12) 0.9792(14) 0.118(6) Uani 0.365(12) 1 d D U P A 2
O4Y O 0.2886(18) 0.3847(15) 0.9956(12) 0.103(6) Uani 0.365(12) 1 d D U P A 2
Cl1A Cl 0.6165(10) 0.4066(5) 0.4332(5) 0.041(3) Uani 0.62(3) 1 d D U P B 3
O1A O 0.5809(18) 0.4446(8) 0.4628(9) 0.053(5) Uani 0.62(3) 1 d D U P B 3
O2A O 0.6047(17) 0.4280(9) 0.3861(6) 0.054(5) Uani 0.62(3) 1 d D U P B 3
O3A O 0.5545(18) 0.3601(7) 0.4317(7) 0.055(4) Uani 0.62(3) 1 d D U P B 3
O4A O 0.7231(12) 0.3948(9) 0.4490(6) 0.063(5) Uani 0.62(3) 1 d D U P B 3
Cl1Z Cl 0.6074(17) 0.4027(8) 0.4315(8) 0.044(4) Uani 0.38(3) 1 d D U P B 4
O1Z O 0.601(3) 0.4479(10) 0.4596(13) 0.049(5) Uani 0.38(3) 1 d D U P B 4
O2Z O 0.632(3) 0.4186(14) 0.3869(10) 0.050(5) Uani 0.38(3) 1 d D U P B 4
O3Z O 0.5095(19) 0.3756(12) 0.4234(11) 0.047(5) Uani 0.38(3) 1 d D U P B 4
O4Z O 0.686(2) 0.3683(12) 0.4537(10) 0.065(6) Uani 0.38(3) 1 d D U P B 4


_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
C1 C6 1.35(2) . ?
C1 C2 1.37(2) . ?
C1 O10 1.383(18) . ?
C2 C3 1.40(2) . ?
C2 H2A 0.9500 . ?
C3 C4 1.36(2) . ?
C3 H3A 0.9500 . ?
C4 C5 1.39(2) . ?
C4 H4A 0.9500 . ?
C5 C6 1.39(2) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C12 1.33(2) . ?
C7 C8 1.37(2) . ?
C7 O11 1.383(16) . ?
C8 C9 1.43(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.36(3) . ?
C9 H9A 0.9500 . ?
C10 C11 1.34(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.38(2) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.353(17) . ?
C13 C18 1.377(18) . ?
C13 O14 1.405(14) . ?
C14 C15 1.393(19) . ?
C14 H14A 0.9500 . ?
C15 C16 1.35(2) . ?
C15 H15A 0.9500 . ?
C16 C17 1.37(2) . ?
C16 H16A 0.9500 . ?
C17 C18 1.406(19) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C20 1.35(2) . ?
C19 C24 1.38(2) . ?
C19 O15 1.396(15) . ?
C20 C21 1.42(3) . ?
C20 H20A 0.9500 . ?
C21 C22 1.34(3) . ?
C21 H21A 0.9500 . ?
C22 C23 1.32(3) . ?
C22 H22A 0.9500 . ?
C23 C24 1.38(2) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C25 C26 1.38(2) . ?
C25 C30 1.38(2) . ?
C25 O18 1.394(16) . ?
C26 C27 1.40(2) . ?
C26 H26A 0.9500 . ?
C27 C28 1.40(3) . ?
C27 H27A 0.9500 . ?
C28 C29 1.34(3) . ?
C28 H28A 0.9500 . ?
C29 C30 1.40(3) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 C36 1.36(2) . ?
C31 C32 1.40(2) . ?
C31 O19 1.414(15) . ?
C32 C33 1.45(2) . ?
C32 H32A 0.9500 . ?
C33 C34 1.28(3) . ?
C33 H33A 0.9500 . ?
C34 C35 1.36(2) . ?
C34 H34A 0.9500 . ?
C35 C36 1.43(2) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C37 N2 1.344(15) . ?
C37 C38 1.390(17) . ?
C37 C42 1.496(18) . ?
C38 C39 1.371(19) . ?
C38 H38A 0.9500 . ?
C39 C40 1.388(19) . ?
C39 H39A 0.9500 . ?
C40 C41 1.364(18) . ?
C40 H40A 0.9500 . ?
C41 N2 1.359(15) . ?
C41 C51 1.480(18) . ?
C42 N3 1.290(16) . ?
C42 C50 1.516(18) . ?
C43 O20 1.223(13) . ?
C43 N4 1.371(15) . ?
C43 C44 1.489(16) . ?
C44 C49 1.384(19) . ?
C44 C45 1.396(19) . ?
C45 C46 1.36(2) . ?
C45 H45A 0.9500 . ?
C46 C47 1.35(2) . ?
C46 H46A 0.9500 . ?
C47 C48 1.38(2) . ?
C47 H47A 0.9500 . ?
C48 C49 1.40(2) . ?
C48 H48A 0.9500 . ?
C49 H49A 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 N5 1.277(16) . ?
C51 C59 1.481(18) . ?
C52 O21 1.227(15) . ?
C52 N6 1.363(17) . ?
C52 C53 1.485(17) . ?
C53 C58 1.335(19) . ?
C53 C54 1.355(19) . ?
C54 C55 1.36(2) . ?
C54 H54A 0.9500 . ?
C55 C56 1.37(2) . ?
C55 H55A 0.9500 . ?
C56 C57 1.36(2) . ?
C56 H56A 0.9500 . ?
C57 C58 1.39(2) . ?
C57 H57A 0.9500 . ?
C58 H58A 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 N7 1.356(15) . ?
C60 C61 1.386(17) . ?
C60 C65 1.479(17) . ?
C61 C62 1.392(18) . ?
C61 H61A 0.9500 . ?
C62 C63 1.389(18) . ?
C62 H62A 0.9500 . ?
C63 C64 1.394(17) . ?
C63 H63A 0.9500 . ?
C64 N7 1.336(15) . ?
C64 C74 1.503(17) . ?
C65 N8 1.283(15) . ?
C65 C73 1.495(17) . ?
C66 O22 1.199(14) . ?
C66 N9 1.356(15) . ?
C66 C67 1.501(16) . ?
C67 C72 1.356(19) . ?
C67 C68 1.37(2) . ?
C68 C69 1.39(2) . ?
C68 H68A 0.9500 . ?
C69 C70 1.36(3) . ?
C69 H69A 0.9500 . ?
C70 C71 1.36(2) . ?
C70 H70A 0.9500 . ?
C71 C72 1.40(2) . ?
C71 H71A 0.9500 . ?
C72 H72A 0.9500 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 N10 1.324(15) . ?
C74 C82 1.516(16) . ?
C75 O23 1.231(15) . ?
C75 N11 1.383(16) . ?
C75 C76 1.470(18) . ?
C76 C81 1.352(18) . ?
C76 C77 1.422(19) . ?
C77 C78 1.35(2) . ?
C77 H77A 0.9500 . ?
C78 C79 1.36(2) . ?
C78 H78A 0.9500 . ?
C79 C80 1.39(2) . ?
C79 H79A 0.9500 . ?
C80 C81 1.418(19) . ?
C80 H80A 0.9500 . ?
C81 H81A 0.9500 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 O24 1.394(18) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 O25 1.43(2) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 O26 1.42(3) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 O27 1.473(17) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
Er1 O8 2.262(8) . ?
Er1 O12 2.277(8) . ?
Er1 O16 2.285(7) . ?
Er1 O20 2.344(8) . ?
Er1 O21 2.417(7) . ?
Er1 N3 2.492(10) . ?
Er1 N2 2.501(9) . ?
Er1 N5 2.507(11) . ?
Er2 O9 2.288(8) 1_455 ?
Er2 O13 2.309(7) 1_455 ?
Er2 O17 2.315(7) . ?
Er2 O22 2.369(8) . ?
Er2 O23 2.412(9) . ?
Er2 O24 2.420(9) . ?
Er2 N7 2.513(9) . ?
Er2 N10 2.550(10) . ?
Er2 N8 2.561(9) . ?
N1 O5 1.192(19) . ?
N1 O6 1.233(17) . ?
N1 O7 1.348(19) . ?
N3 N4 1.375(14) . ?
N4 H4 0.8800 . ?
N5 N6 1.391(15) . ?
N6 H6 0.8800 . ?
N8 N9 1.385(13) . ?
N9 H9 0.8800 . ?
N10 N11 1.367(13) . ?
N11 H11 0.8800 . ?
O8 P1 1.473(9) . ?
O9 P1 1.480(8) . ?
O9 Er2 2.288(8) 1_655 ?
O10 P1 1.582(12) . ?
O11 P1 1.593(10) . ?
O12 P2 1.482(8) . ?
O13 P2 1.495(7) . ?
O13 Er2 2.309(7) 1_655 ?
O14 P2 1.607(9) . ?
O15 P2 1.591(8) . ?
O16 P3 1.495(8) . ?
O17 P3 1.494(8) . ?
O18 P3 1.591(9) . ?
O19 P3 1.597(9) . ?
O24 H24B 0.8502 . ?
O25 H25A 0.8471 . ?
O26 H26B 0.8460 . ?
O27 H27B 0.8474 . ?
Cl1B O4B 1.405(12) . ?
Cl1B O2B 1.424(12) . ?
Cl1B O3B 1.428(13) . ?
Cl1B O1B 1.433(12) . ?
Cl1Y O4Y 1.417(14) . ?
Cl1Y O1Y 1.423(14) . ?
Cl1Y O3Y 1.424(14) . ?
Cl1Y O2Y 1.430(14) . ?
Cl1A O4A 1.416(12) . ?
Cl1A O1A 1.417(11) . ?
Cl1A O3A 1.427(12) . ?
Cl1A O2A 1.446(11) . ?
Cl1Z O4Z 1.414(14) . ?
Cl1Z O1Z 1.416(13) . ?
Cl1Z O3Z 1.431(13) . ?
Cl1Z O2Z 1.437(13) . ?

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
C6 C1 C2 120.3(15) . . ?
C6 C1 O10 123.4(13) . . ?
C2 C1 O10 116.3(15) . . ?
C1 C2 C3 120.3(15) . . ?
C1 C2 H2A 119.9 . . ?
C3 C2 H2A 119.9 . . ?
C4 C3 C2 120.8(15) . . ?
C4 C3 H3A 119.6 . . ?
C2 C3 H3A 119.6 . . ?
C3 C4 C5 117.3(17) . . ?
C3 C4 H4A 121.4 . . ?
C5 C4 H4A 121.4 . . ?
C4 C5 C6 122.3(16) . . ?
C4 C5 H5A 118.9 . . ?
C6 C5 H5A 118.9 . . ?
C1 C6 C5 119.0(14) . . ?
C1 C6 H6A 120.5 . . ?
C5 C6 H6A 120.5 . . ?
C12 C7 C8 119.7(16) . . ?
C12 C7 O11 122.5(15) . . ?
C8 C7 O11 117.5(14) . . ?
C7 C8 C9 117.8(18) . . ?
C7 C8 H8A 121.1 . . ?
C9 C8 H8A 121.1 . . ?
C10 C9 C8 120(2) . . ?
C10 C9 H9A 119.9 . . ?
C8 C9 H9A 119.9 . . ?
C11 C10 C9 120.5(19) . . ?
C11 C10 H10A 119.7 . . ?
C9 C10 H10A 119.7 . . ?
C10 C11 C12 119.3(18) . . ?
C10 C11 H11A 120.4 . . ?
C12 C11 H11A 120.4 . . ?
C7 C12 C11 122.6(18) . . ?
C7 C12 H12A 118.7 . . ?
C11 C12 H12A 118.7 . . ?
C14 C13 C18 120.9(12) . . ?
C14 C13 O14 124.9(12) . . ?
C18 C13 O14 114.1(10) . . ?
C13 C14 C15 117.8(14) . . ?
C13 C14 H14A 121.1 . . ?
C15 C14 H14A 121.1 . . ?
C16 C15 C14 123.1(14) . . ?
C16 C15 H15A 118.4 . . ?
C14 C15 H15A 118.4 . . ?
C15 C16 C17 118.8(14) . . ?
C15 C16 H16A 120.6 . . ?
C17 C16 H16A 120.6 . . ?
C16 C17 C18 119.7(14) . . ?
C16 C17 H17A 120.2 . . ?
C18 C17 H17A 120.2 . . ?
C13 C18 C17 119.6(12) . . ?
C13 C18 H18A 120.2 . . ?
C17 C18 H18A 120.2 . . ?
C20 C19 C24 119.8(16) . . ?
C20 C19 O15 121.8(13) . . ?
C24 C19 O15 118.3(14) . . ?
C19 C20 C21 119.4(19) . . ?
C19 C20 H20A 120.3 . . ?
C21 C20 H20A 120.3 . . ?
C22 C21 C20 118(2) . . ?
C22 C21 H21A 121.0 . . ?
C20 C21 H21A 121.0 . . ?
C23 C22 C21 124(2) . . ?
C23 C22 H22A 118.2 . . ?
C21 C22 H22A 118.2 . . ?
C22 C23 C24 119(2) . . ?
C22 C23 H23A 120.5 . . ?
C24 C23 H23A 120.5 . . ?
C23 C24 C19 120(2) . . ?
C23 C24 H24A 119.8 . . ?
C19 C24 H24A 119.8 . . ?
C26 C25 C30 122.0(16) . . ?
C26 C25 O18 124.5(14) . . ?
C30 C25 O18 113.4(16) . . ?
C25 C26 C27 118.5(18) . . ?
C25 C26 H26A 120.8 . . ?
C27 C26 H26A 120.8 . . ?
C26 C27 C28 118(2) . . ?
C26 C27 H27A 121.0 . . ?
C28 C27 H27A 121.0 . . ?
C29 C28 C27 123.5(19) . . ?
C29 C28 H28A 118.2 . . ?
C27 C28 H28A 118.2 . . ?
C28 C29 C30 119(2) . . ?
C28 C29 H29A 120.6 . . ?
C30 C29 H29A 120.6 . . ?
C25 C30 C29 119(2) . . ?
C25 C30 H30A 120.4 . . ?
C29 C30 H30A 120.4 . . ?
C36 C31 C32 123.1(14) . . ?
C36 C31 O19 123.4(12) . . ?
C32 C31 O19 113.5(14) . . ?
C31 C32 C33 115.2(17) . . ?
C31 C32 H32A 122.4 . . ?
C33 C32 H32A 122.4 . . ?
C34 C33 C32 121.9(17) . . ?
C34 C33 H33A 119.1 . . ?
C32 C33 H33A 119.1 . . ?
C33 C34 C35 122.7(18) . . ?
C33 C34 H34A 118.7 . . ?
C35 C34 H34A 118.7 . . ?
C34 C35 C36 120.1(17) . . ?
C34 C35 H35A 120.0 . . ?
C36 C35 H35A 120.0 . . ?
C31 C36 C35 117.0(15) . . ?
C31 C36 H36A 121.5 . . ?
C35 C36 H36A 121.5 . . ?
N2 C37 C38 122.3(12) . . ?
N2 C37 C42 116.0(11) . . ?
C38 C37 C42 121.6(12) . . ?
C39 C38 C37 118.4(12) . . ?
C39 C38 H38A 120.8 . . ?
C37 C38 H38A 120.8 . . ?
C38 C39 C40 119.7(13) . . ?
C38 C39 H39A 120.1 . . ?
C40 C39 H39A 120.1 . . ?
C41 C40 C39 119.0(14) . . ?
C41 C40 H40A 120.5 . . ?
C39 C40 H40A 120.5 . . ?
N2 C41 C40 122.2(12) . . ?
N2 C41 C51 115.9(10) . . ?
C40 C41 C51 121.8(12) . . ?
N3 C42 C37 114.1(12) . . ?
N3 C42 C50 127.0(12) . . ?
C37 C42 C50 118.9(12) . . ?
O20 C43 N4 120.4(11) . . ?
O20 C43 C44 122.3(11) . . ?
N4 C43 C44 117.2(10) . . ?
C49 C44 C45 119.2(13) . . ?
C49 C44 C43 124.7(12) . . ?
C45 C44 C43 116.1(12) . . ?
C46 C45 C44 119.7(14) . . ?
C46 C45 H45A 120.2 . . ?
C44 C45 H45A 120.2 . . ?
C47 C46 C45 122.0(15) . . ?
C47 C46 H46A 119.0 . . ?
C45 C46 H46A 119.0 . . ?
C46 C47 C48 119.3(16) . . ?
C46 C47 H47A 120.3 . . ?
C48 C47 H47A 120.3 . . ?
C47 C48 C49 120.0(16) . . ?
C47 C48 H48A 120.0 . . ?
C49 C48 H48A 120.0 . . ?
C44 C49 C48 119.7(15) . . ?
C44 C49 H49A 120.1 . . ?
C48 C49 H49A 120.1 . . ?
C42 C50 H50A 109.5 . . ?
C42 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C42 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N5 C51 C41 114.7(11) . . ?
N5 C51 C59 125.1(13) . . ?
C41 C51 C59 120.2(11) . . ?
O21 C52 N6 120.7(12) . . ?
O21 C52 C53 121.5(12) . . ?
N6 C52 C53 117.7(12) . . ?
C58 C53 C54 118.1(13) . . ?
C58 C53 C52 122.8(12) . . ?
C54 C53 C52 119.0(12) . . ?
C53 C54 C55 121.5(15) . . ?
C53 C54 H54A 119.2 . . ?
C55 C54 H54A 119.2 . . ?
C54 C55 C56 120.5(15) . . ?
C54 C55 H55A 119.8 . . ?
C56 C55 H55A 119.8 . . ?
C57 C56 C55 118.1(15) . . ?
C57 C56 H56A 120.9 . . ?
C55 C56 H56A 120.9 . . ?
C56 C57 C58 120.0(15) . . ?
C56 C57 H57A 120.0 . . ?
C58 C57 H57A 120.0 . . ?
C53 C58 C57 121.5(15) . . ?
C53 C58 H58A 119.3 . . ?
C57 C58 H58A 119.3 . . ?
C51 C59 H59A 109.5 . . ?
C51 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C51 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N7 C60 C61 122.3(11) . . ?
N7 C60 C65 115.2(10) . . ?
C61 C60 C65 122.3(11) . . ?
C60 C61 C62 119.1(12) . . ?
C60 C61 H61A 120.5 . . ?
C62 C61 H61A 120.5 . . ?
C63 C62 C61 119.0(13) . . ?
C63 C62 H62A 120.5 . . ?
C61 C62 H62A 120.5 . . ?
C62 C63 C64 118.1(12) . . ?
C62 C63 H63A 121.0 . . ?
C64 C63 H63A 121.0 . . ?
N7 C64 C63 123.6(11) . . ?
N7 C64 C74 116.3(10) . . ?
C63 C64 C74 119.9(11) . . ?
N8 C65 C60 115.2(11) . . ?
N8 C65 C73 124.9(12) . . ?
C60 C65 C73 119.8(11) . . ?
O22 C66 N9 123.2(11) . . ?
O22 C66 C67 121.6(11) . . ?
N9 C66 C67 115.1(11) . . ?
C72 C67 C68 118.5(13) . . ?
C72 C67 C66 124.8(13) . . ?
C68 C67 C66 116.6(12) . . ?
C67 C68 C69 121.0(17) . . ?
C67 C68 H68A 119.5 . . ?
C69 C68 H68A 119.5 . . ?
C70 C69 C68 119.0(19) . . ?
C70 C69 H69A 120.5 . . ?
C68 C69 H69A 120.5 . . ?
C69 C70 C71 121.5(17) . . ?
C69 C70 H70A 119.2 . . ?
C71 C70 H70A 119.2 . . ?
C70 C71 C72 118.2(16) . . ?
C70 C71 H71A 120.9 . . ?
C72 C71 H71A 120.9 . . ?
C67 C72 C71 121.6(16) . . ?
C67 C72 H72A 119.2 . . ?
C71 C72 H72A 119.2 . . ?
C65 C73 H73A 109.5 . . ?
C65 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C65 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
N10 C74 C64 112.2(10) . . ?
N10 C74 C82 125.3(11) . . ?
C64 C74 C82 122.4(11) . . ?
O23 C75 N11 120.3(12) . . ?
O23 C75 C76 123.2(12) . . ?
N11 C75 C76 116.5(11) . . ?
C81 C76 C77 118.5(12) . . ?
C81 C76 C75 124.0(12) . . ?
C77 C76 C75 117.5(12) . . ?
C78 C77 C76 119.2(15) . . ?
C78 C77 H77A 120.4 . . ?
C76 C77 H77A 120.4 . . ?
C77 C78 C79 122.6(17) . . ?
C77 C78 H78A 118.7 . . ?
C79 C78 H78A 118.7 . . ?
C78 C79 C80 119.9(15) . . ?
C78 C79 H79A 120.1 . . ?
C80 C79 H79A 120.1 . . ?
C79 C80 C81 117.8(14) . . ?
C79 C80 H80A 121.1 . . ?
C81 C80 H80A 121.1 . . ?
C76 C81 C80 122.0(14) . . ?
C76 C81 H81A 119.0 . . ?
C80 C81 H81A 119.0 . . ?
C74 C82 H82A 109.5 . . ?
C74 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C74 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
O24 C83 H83A 109.5 . . ?
O24 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
O24 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
O25 C84 H84A 109.5 . . ?
O25 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
O25 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
O26 C85 H85A 109.5 . . ?
O26 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
O26 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
O27 C86 H86A 109.5 . . ?
O27 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
O27 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
O8 Er1 O12 75.0(3) . . ?
O8 Er1 O16 146.8(3) . . ?
O12 Er1 O16 135.2(3) . . ?
O8 Er1 O20 91.7(3) . . ?
O12 Er1 O20 83.6(3) . . ?
O16 Er1 O20 80.8(3) . . ?
O8 Er1 O21 139.2(3) . . ?
O12 Er1 O21 69.7(3) . . ?
O16 Er1 O21 73.7(3) . . ?
O20 Er1 O21 103.8(3) . . ?
O8 Er1 N3 74.5(3) . . ?
O12 Er1 N3 134.0(3) . . ?
O16 Er1 N3 73.2(3) . . ?
O20 Er1 N3 63.9(3) . . ?
O21 Er1 N3 146.1(3) . . ?
O8 Er1 N2 72.3(3) . . ?
O12 Er1 N2 135.0(3) . . ?
O16 Er1 N2 86.5(3) . . ?
O20 Er1 N2 127.0(3) . . ?
O21 Er1 N2 121.4(3) . . ?
N3 Er1 N2 63.2(3) . . ?
O8 Er1 N5 100.1(4) . . ?
O12 Er1 N5 94.1(3) . . ?
O16 Er1 N5 92.0(3) . . ?
O20 Er1 N5 166.9(3) . . ?
O21 Er1 N5 63.4(3) . . ?
N3 Er1 N5 124.5(4) . . ?
N2 Er1 N5 62.8(3) . . ?
O9 Er2 O13 73.7(3) 1_455 1_455 ?
O9 Er2 O17 137.9(3) 1_455 . ?
O13 Er2 O17 142.8(3) 1_455 . ?
O9 Er2 O22 86.7(3) 1_455 . ?
O13 Er2 O22 138.9(3) 1_455 . ?
O17 Er2 O22 73.2(3) . . ?
O9 Er2 O23 143.6(3) 1_455 . ?
O13 Er2 O23 79.4(3) 1_455 . ?
O17 Er2 O23 77.0(3) . . ?
O22 Er2 O23 98.4(3) . . ?
O9 Er2 O24 79.0(3) 1_455 . ?
O13 Er2 O24 75.0(3) 1_455 . ?
O17 Er2 O24 122.1(3) . . ?
O22 Er2 O24 65.8(3) . . ?
O23 Er2 O24 70.7(3) . . ?
O9 Er2 N7 79.5(3) 1_455 . ?
O13 Er2 N7 87.2(3) 1_455 . ?
O17 Er2 N7 82.4(3) . . ?
O22 Er2 N7 124.8(3) . . ?
O23 Er2 N7 123.5(3) . . ?
O24 Er2 N7 155.2(3) . . ?
O9 Er2 N10 124.4(3) 1_455 . ?
O13 Er2 N10 66.4(3) 1_455 . ?
O17 Er2 N10 77.3(3) . . ?
O22 Er2 N10 147.9(3) . . ?
O23 Er2 N10 62.5(3) . . ?
O24 Er2 N10 123.1(3) . . ?
N7 Er2 N10 61.8(3) . . ?
O9 Er2 N8 68.0(3) 1_455 . ?
O13 Er2 N8 133.9(3) 1_455 . ?
O17 Er2 N8 69.9(3) . . ?
O22 Er2 N8 63.5(3) . . ?
O23 Er2 N8 145.6(3) . . ?
O24 Er2 N8 119.8(3) . . ?
N7 Er2 N8 61.8(3) . . ?
N10 Er2 N8 117.1(3) . . ?
O5 N1 O6 128.0(19) . . ?
O5 N1 O7 121.2(13) . . ?
O6 N1 O7 110.7(19) . . ?
C37 N2 C41 118.2(10) . . ?
C37 N2 Er1 120.9(8) . . ?
C41 N2 Er1 120.5(7) . . ?
C42 N3 N4 118.5(11) . . ?
C42 N3 Er1 124.0(9) . . ?
N4 N3 Er1 116.4(7) . . ?
C43 N4 N3 114.1(9) . . ?
C43 N4 H4 123.0 . . ?
N3 N4 H4 123.0 . . ?
C51 N5 N6 121.1(11) . . ?
C51 N5 Er1 123.9(9) . . ?
N6 N5 Er1 114.8(8) . . ?
C52 N6 N5 115.0(11) . . ?
C52 N6 H6 122.5 . . ?
N5 N6 H6 122.5 . . ?
C64 N7 C60 117.6(10) . . ?
C64 N7 Er2 120.3(7) . . ?
C60 N7 Er2 121.5(7) . . ?
C65 N8 N9 122.1(10) . . ?
C65 N8 Er2 123.1(8) . . ?
N9 N8 Er2 114.5(7) . . ?
C66 N9 N8 114.4(10) . . ?
C66 N9 H9 122.8 . . ?
N8 N9 H9 122.8 . . ?
C74 N10 N11 118.0(10) . . ?
C74 N10 Er2 119.8(7) . . ?
N11 N10 Er2 117.2(7) . . ?
N10 N11 C75 114.1(10) . . ?
N10 N11 H11 123.0 . . ?
C75 N11 H11 123.0 . . ?
P1 O8 Er1 148.6(6) . . ?
P1 O9 Er2 151.3(6) . 1_655 ?
C1 O10 P1 128.8(10) . . ?
C7 O11 P1 124.8(8) . . ?
P2 O12 Er1 163.5(5) . . ?
P2 O13 Er2 147.0(5) . 1_655 ?
C13 O14 P2 125.8(7) . . ?
C19 O15 P2 122.3(7) . . ?
P3 O16 Er1 144.1(5) . . ?
P3 O17 Er2 151.9(5) . . ?
C25 O18 P3 123.2(9) . . ?
C31 O19 P3 123.5(8) . . ?
C43 O20 Er1 124.3(8) . . ?
C52 O21 Er1 122.1(8) . . ?
C66 O22 Er2 124.3(8) . . ?
C75 O23 Er2 124.8(8) . . ?
C83 O24 Er2 132.8(9) . . ?
C83 O24 H24B 113.7 . . ?
Er2 O24 H24B 113.6 . . ?
C84 O25 H25A 107.7 . . ?
C85 O26 H26B 111.1 . . ?
C86 O27 H27B 111.6 . . ?
O8 P1 O9 120.0(5) . . ?
O8 P1 O10 110.4(7) . . ?
O9 P1 O10 108.9(5) . . ?
O8 P1 O11 110.1(5) . . ?
O9 P1 O11 106.3(5) . . ?
O10 P1 O11 99.1(7) . . ?
O12 P2 O13 120.3(5) . . ?
O12 P2 O15 105.5(4) . . ?
O13 P2 O15 109.6(5) . . ?
O12 P2 O14 110.3(5) . . ?
O13 P2 O14 105.4(4) . . ?
O15 P2 O14 104.7(5) . . ?
O17 P3 O16 115.9(5) . . ?
O17 P3 O18 110.9(4) . . ?
O16 P3 O18 110.9(4) . . ?
O17 P3 O19 110.9(5) . . ?
O16 P3 O19 111.7(5) . . ?
O18 P3 O19 94.6(5) . . ?
O4B Cl1B O2B 111.6(11) . . ?
O4B Cl1B O3B 111.4(10) . . ?
O2B Cl1B O3B 108.2(10) . . ?
O4B Cl1B O1B 109.8(10) . . ?
O2B Cl1B O1B 107.9(10) . . ?
O3B Cl1B O1B 107.9(10) . . ?
O4Y Cl1Y O1Y 110.1(12) . . ?
O4Y Cl1Y O3Y 110.1(12) . . ?
O1Y Cl1Y O3Y 109.0(12) . . ?
O4Y Cl1Y O2Y 109.7(12) . . ?
O1Y Cl1Y O2Y 108.9(12) . . ?
O3Y Cl1Y O2Y 109.0(12) . . ?
O4A Cl1A O1A 110.8(10) . . ?
O4A Cl1A O3A 110.6(10) . . ?
O1A Cl1A O3A 109.9(10) . . ?
O4A Cl1A O2A 108.7(10) . . ?
O1A Cl1A O2A 108.5(9) . . ?
O3A Cl1A O2A 108.3(9) . . ?
O4Z Cl1Z O1Z 110.8(12) . . ?
O4Z Cl1Z O3Z 109.5(12) . . ?
O1Z Cl1Z O3Z 110.1(12) . . ?
O4Z Cl1Z O2Z 108.7(12) . . ?
O1Z Cl1Z O2Z 109.1(11) . . ?
O3Z Cl1Z O2Z 108.6(11) . . ?

_refine_diff_density_max         2.017
_refine_diff_density_min         -2.998
_refine_diff_density_rms         0.194

