# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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 1523360'
_audit_update_record             
;
2016-12-17 deposited with the CCDC.
2017-12-07 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         'C92 H116 Gd4 O32'
_chemical_formula_sum            'C92 H116 Gd4 O32'
_chemical_formula_weight         2362.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'

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

_cell_length_a                   25.191(4)
_cell_length_b                   14.292(3)
_cell_length_c                   27.482(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.401(3)
_cell_angle_gamma                90
_cell_volume                     9699(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9372
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      24.77

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_F_000             4720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.778
_shelx_estimated_absorpt_T_min   0.665
_shelx_estimated_absorpt_T_max   0.769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6648
_exptl_absorpt_correction_T_max  0.7686
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            89512
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.002
_diffrn_reflns_theta_max         24.773
_diffrn_reflns_theta_full        24.773
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             16610
_reflns_number_gt                14555
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0387P)²+32.4624P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16610
_refine_ls_number_parameters     1159
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.0923
_refine_ls_wR_factor_gt          0.0887
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.004
_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
C28 C 0.2966(4) 0.9884(6) 0.9801(3) 0.094(3) Uani 1 1 d . . . . .
H28A H 0.2579 0.9903 0.9704 0.141 Uiso 1 1 calc R U . . .
H28B H 0.3118 1.0436 0.9683 0.141 Uiso 1 1 calc R U . . .
H28C H 0.3067 0.9858 1.0157 0.141 Uiso 1 1 calc R U . . .
C20 C 0.0157(2) 0.7989(4) 0.7690(3) 0.0530(17) Uani 1 1 d . . . . .
H20A H -0.0201 0.7934 0.7758 0.079 Uiso 1 1 calc R U . . .
H20B H 0.0399 0.7582 0.7908 0.079 Uiso 1 1 calc R U . . .
H20C H 0.0152 0.7815 0.7351 0.079 Uiso 1 1 calc R U . . .
C27 C 0.3794(3) 0.8987(5) 0.9729(2) 0.0569(19) Uani 1 1 d . . . . .
H27A H 0.3946 0.9555 0.9630 0.085 Uiso 1 1 calc R U . . .
H27B H 0.3926 0.8464 0.9568 0.085 Uiso 1 1 calc R U . . .
H27C H 0.3897 0.8915 1.0082 0.085 Uiso 1 1 calc R U . . .
Gd1 Gd 0.21604(2) 1.00415(2) 0.80569(2) 0.02051(7) Uani 1 1 d . . . . .
Gd3 Gd 0.19764(2) 0.60589(2) 0.19040(2) 0.02732(7) Uani 1 1 d . . . . .
Gd2 Gd 0.31894(2) 0.80769(2) 0.79317(2) 0.02007(7) Uani 1 1 d . . . . .
Gd4 Gd 0.19382(2) 0.40737(2) 0.28647(2) 0.02877(7) Uani 1 1 d . . . . .
O11 O 0.22522(12) 0.8389(2) 0.79081(11) 0.0225(7) Uani 1 1 d . . . . .
O10 O 0.30015(12) 0.9725(2) 0.78178(11) 0.0223(7) Uani 1 1 d . . . . .
O24 O 0.20875(13) 0.5742(2) 0.27652(12) 0.0284(8) Uani 1 1 d . . . . .
O5 O 0.12785(13) 0.9476(2) 0.79920(12) 0.0292(8) Uani 1 1 d . . . . .
O9 O 0.32831(13) 0.8604(2) 0.87582(12) 0.0291(8) Uani 1 1 d . . . . .
O6 O 0.10262(13) 0.8652(3) 0.72973(13) 0.0311(8) Uani 1 1 d . . . . .
O14 O 0.38633(13) 0.7097(2) 0.84046(12) 0.0278(8) Uani 1 1 d . . . . .
O25 O 0.21134(13) 0.4405(3) 0.20629(12) 0.0295(8) Uani 1 1 d . . . . .
O2 O 0.17298(14) 1.1340(2) 0.75663(12) 0.0295(8) Uani 1 1 d . . . . .
O3 O 0.17456(14) 1.1033(2) 0.85771(12) 0.0293(8) Uani 1 1 d . . . . .
O12 O 0.32505(14) 0.6725(2) 0.73590(12) 0.0299(8) Uani 1 1 d . . . . .
O16 O 0.19987(14) 0.7117(2) 0.88120(14) 0.0341(8) Uani 1 1 d . . . . .
O8 O 0.25757(14) 0.9486(3) 0.88327(12) 0.0310(8) Uani 1 1 d . . . . .
O7 O 0.27979(13) 1.1401(2) 0.82200(13) 0.0293(8) Uani 1 1 d . . . . .
O27 O 0.28371(15) 0.5482(3) 0.38474(13) 0.0364(9) Uani 1 1 d . . . . .
O15 O 0.27525(13) 0.6753(2) 0.82168(12) 0.0263(7) Uani 1 1 d . . . . .
C83 C 0.2110(2) 0.2105(4) 0.3840(2) 0.0427(14) Uani 1 1 d . . . . .
H83 H 0.2179 0.1732 0.4123 0.051 Uiso 1 1 calc R U . . .
O1 O 0.09244(15) 1.0966(3) 0.67117(14) 0.0392(9) Uani 1 1 d . . . . .
O26 O 0.16845(16) 0.2701(3) 0.23069(14) 0.0421(9) Uani 1 1 d . . . . .
O30 O 0.25002(15) 0.2760(3) 0.31863(14) 0.0396(9) Uani 1 1 d . . . . .
O28 O 0.20787(15) 0.4656(3) 0.36631(13) 0.0393(9) Uani 1 1 d . . . . .
O17 O 0.35508(16) 0.6813(3) 0.15379(17) 0.0521(11) Uani 1 1 d . . . . .
O18 O 0.25480(14) 0.7321(3) 0.17291(12) 0.0336(8) Uani 1 1 d . . . . .
O19 O 0.14811(15) 0.7019(3) 0.12667(14) 0.0404(9) Uani 1 1 d . . . . .
O31 O 0.14425(15) 0.3075(3) 0.33310(14) 0.0392(9) Uani 1 1 d . . . . .
C53 C 0.1196(3) 0.7499(5) 0.0440(2) 0.0506(18) Uani 1 1 d . . . . .
O21 O 0.10799(14) 0.5568(3) 0.18905(14) 0.0381(9) Uani 1 1 d . . . . .
O22 O 0.10619(14) 0.4577(3) 0.25105(14) 0.0370(9) Uani 1 1 d . . . . .
C63 C 0.4042(3) 0.6294(6) 0.1651(3) 0.071(2) Uani 1 1 d . . . . .
H63A H 0.4235 0.6356 0.1384 0.106 Uiso 1 1 calc R U . . .
H63B H 0.3962 0.5646 0.1693 0.106 Uiso 1 1 calc R U . . .
H63C H 0.4262 0.6529 0.1952 0.106 Uiso 1 1 calc R U . . .
C46 C 0.4286(3) 0.6720(5) 1.0325(2) 0.065(2) Uani 1 1 d . . . . .
H46A H 0.4433 0.6173 1.0506 0.097 Uiso 1 1 calc R U . . .
H46B H 0.3970 0.6922 1.0442 0.097 Uiso 1 1 calc R U . . .
H46C H 0.4551 0.7210 1.0374 0.097 Uiso 1 1 calc R U . . .
C82 C 0.1593(2) 0.2508(4) 0.3700(2) 0.0399(13) Uani 1 1 d . . . . .
O13 O 0.41404(18) 0.6501(3) 0.98063(15) 0.0535(11) Uani 1 1 d . . . . .
O23 O 0.17811(15) 0.7477(3) 0.23845(13) 0.0372(9) Uani 1 1 d . . . . .
C72 C 0.1844(3) 0.4815(6) 0.4575(2) 0.065(2) Uani 1 1 d . . . . .
H72A H 0.1601 0.5306 0.4435 0.097 Uiso 1 1 calc R U . . .
H72B H 0.1840 0.4754 0.4922 0.097 Uiso 1 1 calc R U . . .
H72C H 0.1731 0.4237 0.4409 0.097 Uiso 1 1 calc R U . . .
C74 C 0.2778(3) 0.4229(6) 0.4744(3) 0.068(2) Uani 1 1 d . . . . .
H74A H 0.2773 0.4180 0.5091 0.103 Uiso 1 1 calc R U . . .
H74B H 0.3140 0.4352 0.4701 0.103 Uiso 1 1 calc R U . . .
H74C H 0.2653 0.3653 0.4581 0.103 Uiso 1 1 calc R U . . .
C44 C 0.5074(3) 0.6069(4) 0.9814(2) 0.0499(16) Uani 1 1 d . . . . .
H44 H 0.5167 0.6080 1.0159 0.060 Uiso 1 1 calc R U . . .
O32 O 0.17215(19) 0.2340(4) 0.47564(16) 0.0580(12) Uani 1 1 d . . . . .
C69 C 0.0025(3) 0.4426(9) 0.1634(4) 0.118(4) Uani 1 1 d . . . . .
H69A H -0.0358 0.4334 0.1601 0.177 Uiso 1 1 calc R U . . .
H69B H 0.0209 0.3840 0.1710 0.177 Uiso 1 1 calc R U . . .
H69C H 0.0100 0.4667 0.1329 0.177 Uiso 1 1 calc R U . . .
O29 O 0.34561(17) 0.3204(3) 0.38747(18) 0.0549(12) Uani 1 1 d . . . . .
C45 C 0.4537(2) 0.6276(4) 0.9566(2) 0.0412(14) Uani 1 1 d . . . . .
C75 C 0.1753(3) 0.2527(6) 0.5269(2) 0.069(2) Uani 1 1 d . . . . .
H75A H 0.1461 0.2933 0.5309 0.103 Uiso 1 1 calc R U . . .
H75B H 0.2092 0.2823 0.5403 0.103 Uiso 1 1 calc R U . . .
H75C H 0.1727 0.1950 0.5442 0.103 Uiso 1 1 calc R U . . .
C91 C 0.3926(3) 0.3783(6) 0.3976(4) 0.085(3) Uani 1 1 d . . . . .
H91A H 0.4136 0.3630 0.4298 0.128 Uiso 1 1 calc R U . . .
H91B H 0.3818 0.4427 0.3972 0.128 Uiso 1 1 calc R U . . .
H91C H 0.4140 0.3680 0.3728 0.128 Uiso 1 1 calc R U . . .
C56 C 0.2565(2) 0.7784(4) 0.1332(2) 0.0353(13) Uani 1 1 d . . . . .
C57 C 0.3097(3) 0.8234(4) 0.1314(2) 0.0408(14) Uani 1 1 d . . . . .
C31 C 0.1970(2) 0.6166(4) 0.88261(18) 0.0285(11) Uani 1 1 d . . . . .
C39 C 0.38631(19) 0.6535(3) 0.87593(18) 0.0266(11) Uani 1 1 d . . . . .
C10 C 0.1334(2) 1.1552(4) 0.84914(19) 0.0296(11) Uani 1 1 d . . . . .
C38 C 0.3402(2) 0.6104(3) 0.88703(18) 0.0289(11) Uani 1 1 d . . . . .
H38 H 0.3449 0.5714 0.9146 0.035 Uiso 1 1 calc R U . . .
C11 C 0.1099(2) 1.1828(4) 0.8934(2) 0.0347(12) Uani 1 1 d . . . . .
C71 C 0.2399(2) 0.5045(4) 0.4512(2) 0.0417(14) Uani 1 1 d . . . . .
C7 C 0.1073(2) 1.2386(4) 0.7145(2) 0.0341(12) Uani 1 1 d . . . . .
C51 C 0.0536(3) 0.6596(9) -0.0124(3) 0.091(3) Uani 1 1 d . . . . .
H51 H 0.0354 0.6034 -0.0205 0.109 Uiso 1 1 calc R U . . .
C52 C 0.0907(2) 0.6677(6) 0.0313(2) 0.062(2) Uani 1 1 d . . . . .
H52 H 0.0966 0.6170 0.0530 0.074 Uiso 1 1 calc R U . . .
C8 C 0.1321(2) 1.1843(3) 0.76027(19) 0.0302(11) Uani 1 1 d . . . . .
C33 C 0.1536(2) 0.4713(4) 0.8936(2) 0.0387(13) Uani 1 1 d . . . . .
H33 H 0.1240 0.4386 0.9003 0.046 Uiso 1 1 calc R U . . .
C37 C 0.28825(19) 0.6219(3) 0.85995(18) 0.0253(11) Uani 1 1 d . . . . .
C1 C 0.0799(3) 1.0472(5) 0.6254(2) 0.0579(18) Uani 1 1 d . . . . .
H1A H 0.0433 1.0608 0.6093 0.087 Uiso 1 1 calc R U . . .
H1B H 0.0836 0.9812 0.6317 0.087 Uiso 1 1 calc R U . . .
H1C H 0.1042 1.0661 0.6044 0.087 Uiso 1 1 calc R U . . .
C70 C 0.2442(2) 0.5077(4) 0.3966(2) 0.0361(13) Uani 1 1 d . . . . .
C24 C 0.3002(2) 0.9044(3) 0.90144(18) 0.0274(11) Uani 1 1 d . . . . .
C50 C 0.0438(3) 0.7321(9) -0.0433(3) 0.091(3) Uani 1 1 d . . . . .
H50 H 0.0193 0.7252 -0.0731 0.109 Uiso 1 1 calc R U . . .
C21 C 0.0352(2) 0.8997(4) 0.7773(2) 0.0365(13) Uani 1 1 d . . . . .
C36 C 0.2425(2) 0.5687(4) 0.87343(17) 0.0264(11) Uani 1 1 d . . . . .
C54 C 0.1616(2) 0.7487(4) 0.0917(2) 0.0421(15) Uani 1 1 d . . . . .
C19 C 0.09305(19) 0.9046(3) 0.76815(19) 0.0269(11) Uani 1 1 d . . . . .
C62 C 0.3584(2) 0.7743(5) 0.1448(2) 0.0453(15) Uani 1 1 d . . . . .
C9 C 0.1108(2) 1.1948(4) 0.8028(2) 0.0332(12) Uani 1 1 d . . . . .
H9 H 0.0795 1.2303 0.8005 0.040 Uiso 1 1 calc R U . . .
C25 C 0.3180(2) 0.9026(4) 0.95805(19) 0.0335(12) Uani 1 1 d . . . . .
C90 C 0.3525(3) 0.2243(5) 0.3861(2) 0.0477(15) Uani 1 1 d . . . . .
C35 C 0.2421(2) 0.4714(4) 0.8743(2) 0.0358(13) Uani 1 1 d . . . . .
H35 H 0.2720 0.4384 0.8684 0.043 Uiso 1 1 calc R U . . .
C29 C 0.3445(3) 0.5800(4) 0.7491(2) 0.0477(16) Uani 1 1 d . . . . .
H29A H 0.3804 0.5835 0.7689 0.072 Uiso 1 1 calc R U . . .
H29B H 0.3452 0.5447 0.7196 0.072 Uiso 1 1 calc R U . . .
H29C H 0.3209 0.5499 0.7678 0.072 Uiso 1 1 calc R U . . .
C42 C 0.5342(2) 0.5853(4) 0.9028(3) 0.0499(16) Uani 1 1 d . . . . .
H42 H 0.5611 0.5703 0.8853 0.060 Uiso 1 1 calc R U . . .
C4 C 0.0686(3) 1.3400(5) 0.6292(2) 0.0559(18) Uani 1 1 d . . . . .
H4 H 0.0564 1.3744 0.6005 0.067 Uiso 1 1 calc R U . . .
C3 C 0.0699(2) 1.2426(4) 0.6267(2) 0.0463(15) Uani 1 1 d . . . . .
H3 H 0.0579 1.2121 0.5967 0.056 Uiso 1 1 calc R U . . .
C64 C 0.1719(3) 0.8427(4) 0.2222(2) 0.0505(16) Uani 1 1 d . . . . .
H64A H 0.2069 0.8714 0.2258 0.076 Uiso 1 1 calc R U . . .
H64B H 0.1507 0.8760 0.2420 0.076 Uiso 1 1 calc R U . . .
H64C H 0.1540 0.8445 0.1880 0.076 Uiso 1 1 calc R U . . .
C55 C 0.2128(2) 0.7896(4) 0.0942(2) 0.0405(14) Uani 1 1 d . . . . .
H55 H 0.2177 0.8269 0.0678 0.049 Uiso 1 1 calc R U . . .
C40 C 0.4413(2) 0.6282(4) 0.9053(2) 0.0331(12) Uani 1 1 d . . . . .
C5 C 0.0850(3) 1.3856(5) 0.6733(2) 0.060(2) Uani 1 1 d . . . . .
H5 H 0.0833 1.4505 0.6747 0.072 Uiso 1 1 calc R U . . .
C23 C 0.0012(2) 0.9656(5) 0.7408(2) 0.0498(16) Uani 1 1 d . . . . .
H23A H -0.0358 0.9626 0.7448 0.075 Uiso 1 1 calc R U . . .
H23B H 0.0033 0.9476 0.7076 0.075 Uiso 1 1 calc R U . . .
H23C H 0.0144 1.0283 0.7469 0.075 Uiso 1 1 calc R U . . .
C32 C 0.1533(2) 0.5673(4) 0.89327(18) 0.0325(12) Uani 1 1 d . . . . .
H32 H 0.1236 0.5995 0.9002 0.039 Uiso 1 1 calc R U . . .
C79 C 0.0223(3) 0.1674(5) 0.3897(3) 0.0598(19) Uani 1 1 d . . . . .
H79 H -0.0114 0.1548 0.3700 0.072 Uiso 1 1 calc R U . . .
C78 C 0.0306(3) 0.1546(5) 0.4397(3) 0.066(2) Uani 1 1 d . . . . .
H78 H 0.0030 0.1311 0.4542 0.079 Uiso 1 1 calc R U . . .
C22 C 0.0330(2) 0.9285(5) 0.8300(2) 0.0520(17) Uani 1 1 d . . . . .
H22A H 0.0439 0.9927 0.8350 0.078 Uiso 1 1 calc R U . . .
H22B H 0.0569 0.8896 0.8530 0.078 Uiso 1 1 calc R U . . .
H22C H -0.0034 0.9215 0.8353 0.078 Uiso 1 1 calc R U . . .
C30 C 0.1571(2) 0.7635(4) 0.8952(2) 0.0485(16) Uani 1 1 d . . . . .
H30A H 0.1234 0.7471 0.8739 0.073 Uiso 1 1 calc R U . . .
H30B H 0.1637 0.8292 0.8923 0.073 Uiso 1 1 calc R U . . .
H30C H 0.1553 0.7491 0.9290 0.073 Uiso 1 1 calc R U . . .
C85 C 0.3049(2) 0.1725(4) 0.3735(2) 0.0423(14) Uani 1 1 d . . . . .
C89 C 0.4025(3) 0.1801(5) 0.3961(3) 0.0574(18) Uani 1 1 d . . . . .
H89 H 0.4343 0.2150 0.4035 0.069 Uiso 1 1 calc R U . . .
C80 C 0.0650(3) 0.1999(4) 0.3681(3) 0.0491(16) Uani 1 1 d . . . . .
H80 H 0.0592 0.2089 0.3339 0.059 Uiso 1 1 calc R U . . .
C34 C 0.1977(2) 0.4233(4) 0.8840(2) 0.0415(14) Uani 1 1 d . . . . .
H34 H 0.1977 0.3582 0.8840 0.050 Uiso 1 1 calc R U . . .
C2 C 0.0892(2) 1.1917(4) 0.6695(2) 0.0342(12) Uani 1 1 d . . . . .
C65 C 0.0835(2) 0.5074(4) 0.2155(2) 0.0368(13) Uani 1 1 d . . . . .
O20 O 0.1382(3) 0.9033(4) 0.02438(18) 0.0821(16) Uani 1 1 d . . . . .
C67 C 0.0213(3) 0.5085(5) 0.2030(4) 0.0715(16) Uani 1 1 d . . . . .
C49 C 0.0689(3) 0.8165(8) -0.0323(2) 0.081(3) Uani 1 1 d . . . . .
H49 H 0.0600 0.8676 -0.0532 0.097 Uiso 1 1 calc R U . . .
C92 C 0.1533(3) 0.1757(5) 0.2436(3) 0.0575(18) Uani 1 1 d . . . . .
H92A H 0.1844 0.1448 0.2628 0.086 Uiso 1 1 calc R U . . .
H92B H 0.1404 0.1408 0.2137 0.086 Uiso 1 1 calc R U . . .
H92C H 0.1253 0.1795 0.2626 0.086 Uiso 1 1 calc R U . . .
C58 C 0.3117(3) 0.9167(5) 0.1185(2) 0.0544(17) Uani 1 1 d . . . . .
H58 H 0.2795 0.9495 0.1084 0.065 Uiso 1 1 calc R U . . .
C18 C 0.2680(2) 1.2346(4) 0.8356(2) 0.0443(15) Uani 1 1 d . . . . .
H18A H 0.2443 1.2640 0.8083 0.066 Uiso 1 1 calc R U . . .
H18B H 0.3011 1.2696 0.8438 0.066 Uiso 1 1 calc R U . . .
H18C H 0.2509 1.2330 0.8638 0.066 Uiso 1 1 calc R U . . .
C41 C 0.4820(2) 0.6081(4) 0.8780(3) 0.0409(14) Uani 1 1 d . . . . .
H41 H 0.4740 0.6100 0.8435 0.049 Uiso 1 1 calc R U . . .
C84 C 0.2526(2) 0.2234(4) 0.3577(2) 0.0420(14) Uani 1 1 d . . . . .
C43 C 0.5449(3) 0.5857(5) 0.9538(3) 0.0526(17) Uani 1 1 d . . . . .
H43 H 0.5797 0.5706 0.9703 0.063 Uiso 1 1 calc R U . . .
C76 C 0.1235(3) 0.2089(5) 0.4478(2) 0.0492(16) Uani 1 1 d . . . . .
C48 C 0.1085(4) 0.8237(6) 0.0115(3) 0.0821(16) Uani 1 1 d . . . . .
C26 C 0.2945(3) 0.8152(5) 0.9767(2) 0.0556(18) Uani 1 1 d . . . . .
H26A H 0.3034 0.8139 1.0123 0.083 Uiso 1 1 calc R U . . .
H26B H 0.3094 0.7610 0.9637 0.083 Uiso 1 1 calc R U . . .
H26C H 0.2559 0.8153 0.9658 0.083 Uiso 1 1 calc R U . . .
C6 C 0.1042(3) 1.3346(4) 0.7161(2) 0.0484(16) Uani 1 1 d . . . . .
H6 H 0.1151 1.3656 0.7462 0.058 Uiso 1 1 calc R U . . .
C81 C 0.1162(2) 0.2188(4) 0.3970(2) 0.0419(14) Uani 1 1 d . . . . .
C86 C 0.3083(3) 0.0776(5) 0.3713(3) 0.0540(17) Uani 1 1 d . . . . .
H86 H 0.2766 0.0428 0.3625 0.065 Uiso 1 1 calc R U . . .
C61 C 0.4075(3) 0.8199(5) 0.1463(2) 0.0555(17) Uani 1 1 d . . . . .
H61 H 0.4399 0.7873 0.1552 0.067 Uiso 1 1 calc R U . . .
C73 C 0.2609(3) 0.5943(5) 0.4779(2) 0.0588(19) Uani 1 1 d . . . . .
H73A H 0.2403 0.6465 0.4622 0.088 Uiso 1 1 calc R U . . .
H73B H 0.2984 0.6025 0.4764 0.088 Uiso 1 1 calc R U . . .
H73C H 0.2573 0.5906 0.5120 0.088 Uiso 1 1 calc R U . . .
C88 C 0.4044(3) 0.0843(5) 0.3947(3) 0.0590(19) Uani 1 1 d . . . . .
H88 H 0.4378 0.0545 0.4026 0.071 Uiso 1 1 calc R U . . .
C60 C 0.4080(3) 0.9135(6) 0.1346(3) 0.066(2) Uani 1 1 d . . . . .
H60 H 0.4410 0.9438 0.1365 0.079 Uiso 1 1 calc R U . . .
C77 C 0.0806(3) 0.1767(5) 0.4690(3) 0.0603(19) Uani 1 1 d . . . . .
H77 H 0.0857 0.1699 0.5032 0.072 Uiso 1 1 calc R U . . .
C87 C 0.3581(3) 0.0306(6) 0.3820(3) 0.064(2) Uani 1 1 d . . . . .
H87 H 0.3600 -0.0343 0.3806 0.077 Uiso 1 1 calc R U . . .
C59 C 0.3609(4) 0.9627(5) 0.1203(3) 0.065(2) Uani 1 1 d . . . . .
H59 H 0.3617 1.0257 0.1119 0.078 Uiso 1 1 calc R U . . .
C66 C -0.0007(3) 0.4719(6) 0.2502(3) 0.078(2) Uani 1 1 d . . . . .
H66A H -0.0396 0.4729 0.2431 0.117 Uiso 1 1 calc R U . . .
H66B H 0.0125 0.5117 0.2781 0.117 Uiso 1 1 calc R U . . .
H66C H 0.0117 0.4091 0.2578 0.117 Uiso 1 1 calc R U . . .
C68 C 0.0004(3) 0.6035(5) 0.1941(3) 0.0715(16) Uani 1 1 d . . . . .
H68A H 0.0067 0.6252 0.1627 0.107 Uiso 1 1 calc R U . . .
H68B H 0.0185 0.6440 0.2200 0.107 Uiso 1 1 calc R U . . .
H68C H -0.0378 0.6038 0.1938 0.107 Uiso 1 1 calc R U . . .
C47 C 0.1306(5) 0.9850(7) -0.0074(4) 0.130(5) Uani 1 1 d . . . . .
H47A H 0.1322 0.9669 -0.0407 0.196 Uiso 1 1 calc R U . . .
H47B H 0.1586 1.0298 0.0044 0.196 Uiso 1 1 calc R U . . .
H47C H 0.0959 1.0124 -0.0070 0.196 Uiso 1 1 calc R U . . .
O4 O 0.02037(17) 1.1726(3) 0.8495(2) 0.0609(13) Uani 1 1 d . . . . .
C12 C 0.1467(3) 1.1993(4) 0.9374(2) 0.0453(15) Uani 1 1 d . . . . .
H12 H 0.1836 1.1906 0.9386 0.054 Uiso 1 1 calc R U . . .
C16 C 0.0542(3) 1.1929(4) 0.8918(3) 0.0458(15) Uani 1 1 d . . . . .
C15 C 0.0364(3) 1.2206(5) 0.9343(3) 0.065(2) Uani 1 1 d . . . . .
H15 H -0.0004 1.2268 0.9340 0.078 Uiso 1 1 calc R U . . .
C13 C 0.1287(4) 1.2288(5) 0.9798(3) 0.068(2) Uani 1 1 d . . . . .
H13 H 0.1529 1.2415 1.0092 0.082 Uiso 1 1 calc R U . . .
C14 C 0.0737(4) 1.2386(6) 0.9764(3) 0.079(3) Uani 1 1 d . . . . .
H14 H 0.0614 1.2585 1.0045 0.095 Uiso 1 1 calc R U . . .
C17 C -0.0366(3) 1.1685(7) 0.8492(4) 0.090(3) Uani 1 1 d . . . . .
H17A H -0.0429 1.1274 0.8751 0.135 Uiso 1 1 calc R U . . .
H17B H -0.0554 1.1454 0.8177 0.135 Uiso 1 1 calc R U . . .
H17C H -0.0496 1.2301 0.8547 0.135 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C28 C25 1.513(8) . ?
C20 C21 1.525(8) . ?
C27 C25 1.521(8) . ?
Gd1 O8 2.321(3) . ?
Gd1 O5 2.338(3) . ?
Gd1 O10 2.382(3) . ?
Gd1 O3 2.395(3) . ?
Gd1 O10 2.400(3) 2_556 ?
Gd1 O11 2.416(3) . ?
Gd1 O2 2.421(3) . ?
Gd1 O7 2.504(3) . ?
Gd1 Gd1 3.7903(7) 2_556 ?
Gd1 Gd2 3.8826(6) . ?
Gd1 Gd2 3.8853(6) 2_556 ?
Gd3 O27 2.356(3) 2 ?
Gd3 O21 2.358(4) . ?
Gd3 O24 2.371(3) . ?
Gd3 O19 2.375(4) . ?
Gd3 O24 2.397(3) 2 ?
Gd3 O18 2.414(4) . ?
Gd3 O25 2.416(4) . ?
Gd3 O23 2.520(4) . ?
Gd3 Gd3 3.7779(7) 2 ?
Gd3 Gd4 3.9044(6) 2 ?
Gd2 O6 2.339(3) 2_556 ?
Gd2 O9 2.360(3) . ?
Gd2 O14 2.379(3) . ?
Gd2 O11 2.391(3) . ?
Gd2 O15 2.397(3) . ?
Gd2 O11 2.397(3) 2_556 ?
Gd2 O10 2.411(3) . ?
Gd2 O12 2.516(3) . ?
Gd2 Gd2 3.7993(7) 2_556 ?
Gd2 Gd1 3.8852(6) 2_556 ?
Gd4 O28 2.308(4) . ?
Gd4 O22 2.342(4) . ?
Gd4 O25 2.379(3) . ?
Gd4 O25 2.405(3) 2 ?
Gd4 O30 2.412(4) . ?
Gd4 O31 2.423(4) . ?
Gd4 O24 2.438(4) . ?
Gd4 O26 2.494(4) . ?
Gd4 Gd4 3.7782(7) 2 ?
Gd4 Gd3 3.9044(6) 2 ?
O11 Gd2 2.397(3) 2_556 ?
O10 Gd1 2.400(3) 2_556 ?
O24 Gd3 2.397(3) 2 ?
O5 C19 1.256(6) . ?
O9 C24 1.261(6) . ?
O6 C19 1.261(6) . ?
O6 Gd2 2.338(3) 2_556 ?
O14 C39 1.263(6) . ?
O25 Gd4 2.405(3) 2 ?
O2 C8 1.276(6) . ?
O3 C10 1.259(6) . ?
O12 C29 1.432(6) . ?
O16 C31 1.362(6) . ?
O16 C30 1.421(6) . ?
O8 C24 1.261(6) . ?
O7 C18 1.449(6) . ?
O27 C70 1.250(6) . ?
O27 Gd3 2.356(3) 2 ?
O15 C37 1.289(6) . ?
C83 C84 1.398(8) . ?
C83 C82 1.407(8) . ?
O1 C2 1.361(6) . ?
O1 C1 1.422(7) . ?
O26 C92 1.465(7) . ?
O30 C84 1.301(7) . ?
O28 C70 1.260(6) . ?
O17 C62 1.359(8) . ?
O17 C63 1.424(7) . ?
O18 C56 1.285(6) . ?
O19 C54 1.271(7) . ?
O31 C82 1.296(7) . ?
C53 C48 1.376(10) . ?
C53 C52 1.390(10) . ?
C53 C54 1.513(8) . ?
O21 C65 1.259(7) . ?
O22 C65 1.251(7) . ?
C46 O13 1.434(7) . ?
C82 C81 1.503(8) . ?
O13 C45 1.341(7) . ?
O23 C64 1.427(7) . ?
C72 C71 1.478(9) . ?
C74 C71 1.561(9) . ?
C44 C43 1.356(9) . ?
C44 C45 1.420(8) . ?
O32 C76 1.359(8) . ?
O32 C75 1.422(7) . ?
C69 C67 1.446(12) . ?
O29 C90 1.386(8) . ?
O29 C91 1.425(8) . ?
C45 C40 1.383(8) . ?
C56 C55 1.384(8) . ?
C56 C57 1.496(8) . ?
C57 C58 1.384(8) . ?
C57 C62 1.397(9) . ?
C31 C32 1.388(7) . ?
C31 C36 1.401(7) . ?
C39 C38 1.401(7) . ?
C39 C40 1.504(7) . ?
C10 C9 1.408(7) . ?
C10 C11 1.505(7) . ?
C38 C37 1.381(7) . ?
C11 C12 1.392(8) . ?
C11 C16 1.402(8) . ?
C71 C73 1.520(8) . ?
C71 C70 1.527(8) . ?
C7 C6 1.375(8) . ?
C7 C2 1.402(7) . ?
C7 C8 1.503(7) . ?
C51 C50 1.331(14) . ?
C51 C52 1.375(9) . ?
C8 C9 1.386(7) . ?
C33 C32 1.373(8) . ?
C33 C34 1.374(8) . ?
C37 C36 1.487(7) . ?
C24 C25 1.532(7) . ?
C50 C49 1.366(14) . ?
C21 C23 1.513(8) . ?
C21 C22 1.516(8) . ?
C21 C19 1.529(7) . ?
C36 C35 1.390(7) . ?
C54 C55 1.406(9) . ?
C62 C61 1.391(9) . ?
C25 C26 1.514(8) . ?
C90 C89 1.387(9) . ?
C90 C85 1.393(9) . ?
C35 C34 1.382(8) . ?
C42 C43 1.373(9) . ?
C42 C41 1.394(8) . ?
C4 C5 1.366(9) . ?
C4 C3 1.394(9) . ?
C3 C2 1.387(8) . ?
C40 C41 1.414(8) . ?
C5 C6 1.387(9) . ?
C79 C78 1.361(10) . ?
C79 C80 1.408(9) . ?
C78 C77 1.389(11) . ?
C85 C86 1.362(9) . ?
C85 C84 1.492(8) . ?
C89 C88 1.371(10) . ?
C80 C81 1.401(9) . ?
C65 C67 1.537(8) . ?
O20 C48 1.369(11) . ?
O20 C47 1.448(9) . ?
C67 C68 1.459(10) . ?
C67 C66 1.597(12) . ?
C49 C48 1.408(11) . ?
C58 C59 1.396(10) . ?
C76 C81 1.378(9) . ?
C76 C77 1.402(9) . ?
C86 C87 1.403(10) . ?
C61 C60 1.375(10) . ?
C88 C87 1.381(10) . ?
C60 C59 1.370(11) . ?
O4 C16 1.332(8) . ?
O4 C17 1.435(8) . ?
C12 C13 1.396(9) . ?
C16 C15 1.389(9) . ?
C15 C14 1.365(12) . ?
C13 C14 1.376(12) . ?

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
O8 Gd1 O5 101.58(12) . . ?
O8 Gd1 O10 85.68(11) . . ?
O5 Gd1 O10 142.85(11) . . ?
O8 Gd1 O3 79.90(12) . . ?
O5 Gd1 O3 74.32(12) . . ?
O10 Gd1 O3 142.54(11) . . ?
O8 Gd1 O10 144.28(11) . 2_556 ?
O5 Gd1 O10 83.55(11) . 2_556 ?
O10 Gd1 O10 70.87(12) . 2_556 ?
O3 Gd1 O10 134.55(11) . 2_556 ?
O8 Gd1 O11 77.30(12) . . ?
O5 Gd1 O11 76.73(11) . . ?
O10 Gd1 O11 69.37(11) . . ?
O3 Gd1 O11 138.35(11) . . ?
O10 Gd1 O11 69.47(11) 2_556 . ?
O8 Gd1 O2 147.64(12) . . ?
O5 Gd1 O2 84.73(12) . . ?
O10 Gd1 O2 108.47(11) . . ?
O3 Gd1 O2 71.25(11) . . ?
O10 Gd1 O2 67.53(11) 2_556 . ?
O11 Gd1 O2 134.63(11) . . ?
O8 Gd1 O7 86.81(12) . . ?
O5 Gd1 O7 148.01(11) . . ?
O10 Gd1 O7 67.83(11) . . ?
O3 Gd1 O7 76.95(11) . . ?
O10 Gd1 O7 107.54(11) 2_556 . ?
O11 Gd1 O7 135.18(11) . . ?
O2 Gd1 O7 72.89(12) . . ?
O8 Gd1 Gd1 123.25(8) . 2_556 ?
O5 Gd1 Gd1 120.82(8) . 2_556 ?
O10 Gd1 Gd1 37.74(7) . 2_556 ?
O3 Gd1 Gd1 143.33(8) . 2_556 ?
O10 Gd1 Gd1 37.41(7) 2_556 2_556 ?
O11 Gd1 Gd1 77.86(7) . 2_556 ?
O2 Gd1 Gd1 76.96(8) . 2_556 ?
O7 Gd1 Gd1 76.62(8) . 2_556 ?
O8 Gd1 Gd2 69.30(8) . . ?
O5 Gd1 Gd2 112.60(9) . . ?
O10 Gd1 Gd2 36.16(8) . . ?
O3 Gd1 Gd2 149.16(8) . . ?
O10 Gd1 Gd2 76.07(7) 2_556 . ?
O11 Gd1 Gd2 35.91(7) . . ?
O2 Gd1 Gd2 137.61(8) . . ?
O7 Gd1 Gd2 99.28(8) . . ?
Gd1 Gd1 Gd2 60.829(8) 2_556 . ?
O8 Gd1 Gd2 113.19(9) . 2_556 ?
O5 Gd1 Gd2 67.42(8) . 2_556 ?
O10 Gd1 Gd2 76.18(8) . 2_556 ?
O3 Gd1 Gd2 141.23(8) . 2_556 ?
O10 Gd1 Gd2 36.24(8) 2_556 2_556 ?
O11 Gd1 Gd2 36.02(7) . 2_556 ?
O2 Gd1 Gd2 98.62(8) . 2_556 ?
O7 Gd1 Gd2 137.28(8) . 2_556 ?
Gd1 Gd1 Gd2 60.757(10) 2_556 2_556 ?
Gd2 Gd1 Gd2 58.564(11) . 2_556 ?
O27 Gd3 O21 103.80(13) 2 . ?
O27 Gd3 O24 143.48(12) 2 . ?
O21 Gd3 O24 83.26(12) . . ?
O27 Gd3 O19 73.88(13) 2 . ?
O21 Gd3 O19 78.37(14) . . ?
O24 Gd3 O19 141.94(12) . . ?
O27 Gd3 O24 85.10(12) 2 2 ?
O21 Gd3 O24 144.81(13) . 2 ?
O24 Gd3 O24 70.87(13) . 2 ?
O19 Gd3 O24 136.27(13) . 2 ?
O27 Gd3 O18 81.76(13) 2 . ?
O21 Gd3 O18 145.69(12) . . ?
O24 Gd3 O18 112.58(11) . . ?
O19 Gd3 O18 70.66(13) . . ?
O24 Gd3 O18 68.63(12) 2 . ?
O27 Gd3 O25 76.69(12) 2 . ?
O21 Gd3 O25 79.29(12) . . ?
O24 Gd3 O25 69.42(12) . . ?
O19 Gd3 O25 137.20(13) . . ?
O24 Gd3 O25 69.64(11) 2 . ?
O18 Gd3 O25 134.19(11) . . ?
O27 Gd3 O23 146.53(13) 2 . ?
O21 Gd3 O23 87.82(13) . . ?
O24 Gd3 O23 68.13(12) . . ?
O19 Gd3 O23 78.06(13) . . ?
O24 Gd3 O23 103.44(12) 2 . ?
O18 Gd3 O23 71.91(12) . . ?
O25 Gd3 O23 136.72(12) . . ?
O27 Gd3 Gd3 122.28(9) 2 2 ?
O21 Gd3 Gd3 121.07(9) . 2 ?
O24 Gd3 Gd3 37.83(8) . 2 ?
O19 Gd3 Gd3 144.51(10) . 2 ?
O24 Gd3 Gd3 37.36(8) 2 2 ?
O18 Gd3 Gd3 80.26(8) . 2 ?
O25 Gd3 Gd3 78.05(8) . 2 ?
O23 Gd3 Gd3 73.80(8) . 2 ?
O27 Gd3 Gd4 68.51(9) 2 2 ?
O21 Gd3 Gd4 115.10(10) . 2 ?
O24 Gd3 Gd4 76.01(8) . 2 ?
O19 Gd3 Gd4 142.05(9) . 2 ?
O24 Gd3 Gd4 36.50(8) 2 2 ?
O18 Gd3 Gd4 98.57(8) . 2 ?
O25 Gd3 Gd4 35.82(8) . 2 ?
O23 Gd3 Gd4 134.61(8) . 2 ?
Gd3 Gd3 Gd4 60.814(8) 2 2 ?
O6 Gd2 O9 102.57(12) 2_556 . ?
O6 Gd2 O14 78.72(12) 2_556 . ?
O9 Gd2 O14 74.77(12) . . ?
O6 Gd2 O11 144.05(12) 2_556 . ?
O9 Gd2 O11 82.94(11) . . ?
O14 Gd2 O11 135.95(11) . . ?
O6 Gd2 O15 146.35(12) 2_556 . ?
O9 Gd2 O15 84.40(12) . . ?
O14 Gd2 O15 71.39(11) . . ?
O11 Gd2 O15 68.98(11) . . ?
O6 Gd2 O11 86.07(11) 2_556 2_556 ?
O9 Gd2 O11 143.73(11) . 2_556 ?
O14 Gd2 O11 141.31(11) . 2_556 ?
O11 Gd2 O11 70.82(12) . 2_556 ?
O15 Gd2 O11 107.81(11) . 2_556 ?
O6 Gd2 O10 77.07(11) 2_556 . ?
O9 Gd2 O10 78.05(11) . . ?
O14 Gd2 O10 138.30(11) . . ?
O11 Gd2 O10 69.32(11) . . ?
O15 Gd2 O10 136.27(11) . . ?
O11 Gd2 O10 69.60(11) 2_556 . ?
O6 Gd2 O12 86.68(12) 2_556 . ?
O9 Gd2 O12 147.17(11) . . ?
O14 Gd2 O12 76.37(11) . . ?
O11 Gd2 O12 107.97(11) . . ?
O15 Gd2 O12 71.77(11) . . ?
O11 Gd2 O12 67.34(11) 2_556 . ?
O10 Gd2 O12 134.73(11) . . ?
O6 Gd2 Gd2 123.28(8) 2_556 2_556 ?
O9 Gd2 Gd2 120.41(8) . 2_556 ?
O14 Gd2 Gd2 143.77(8) . 2_556 ?
O11 Gd2 Gd2 37.55(7) . 2_556 ?
O15 Gd2 Gd2 77.41(8) . 2_556 ?
O11 Gd2 Gd2 37.43(7) 2_556 2_556 ?
O10 Gd2 Gd2 77.71(7) . 2_556 ?
O12 Gd2 Gd2 76.75(8) . 2_556 ?
O6 Gd2 Gd1 112.58(9) 2_556 . ?
O9 Gd2 Gd1 68.00(8) . . ?
O14 Gd2 Gd1 142.57(8) . . ?
O11 Gd2 Gd1 36.35(8) . . ?
O15 Gd2 Gd1 100.61(8) . . ?
O11 Gd2 Gd1 76.11(7) 2_556 . ?
O10 Gd2 Gd1 35.66(7) . . ?
O12 Gd2 Gd1 137.34(8) . . ?
Gd2 Gd2 Gd1 60.753(10) 2_556 . ?
O6 Gd2 Gd1 69.19(8) 2_556 2_556 ?
O9 Gd2 Gd1 114.08(8) . 2_556 ?
O14 Gd2 Gd1 147.80(8) . 2_556 ?
O11 Gd2 Gd1 76.11(8) . 2_556 ?
O15 Gd2 Gd1 138.05(8) . 2_556 ?
O11 Gd2 Gd1 36.34(8) 2_556 2_556 ?
O10 Gd2 Gd1 36.05(7) . 2_556 ?
O12 Gd2 Gd1 98.68(8) . 2_556 ?
Gd2 Gd2 Gd1 60.682(8) 2_556 2_556 ?
Gd1 Gd2 Gd1 58.412(11) . 2_556 ?
O28 Gd4 O22 103.84(14) . . ?
O28 Gd4 O25 141.92(13) . . ?
O22 Gd4 O25 83.46(12) . . ?
O28 Gd4 O25 83.52(12) . 2 ?
O22 Gd4 O25 144.40(13) . 2 ?
O25 Gd4 O25 70.99(13) . 2 ?
O28 Gd4 O30 87.94(14) . . ?
O22 Gd4 O30 145.89(13) . . ?
O25 Gd4 O30 106.93(12) . . ?
O25 Gd4 O30 67.74(12) 2 . ?
O28 Gd4 O31 73.02(13) . . ?
O22 Gd4 O31 81.88(13) . . ?
O25 Gd4 O31 144.74(12) . . ?
O25 Gd4 O31 132.81(12) 2 . ?
O30 Gd4 O31 70.99(13) . . ?
O28 Gd4 O24 75.85(13) . . ?
O22 Gd4 O24 78.86(12) . . ?
O25 Gd4 O24 68.93(12) . . ?
O25 Gd4 O24 69.15(11) 2 . ?
O30 Gd4 O24 135.25(12) . . ?
O31 Gd4 O24 137.94(12) . . ?
O28 Gd4 O26 147.23(13) . . ?
O22 Gd4 O26 83.11(13) . . ?
O25 Gd4 O26 70.06(12) . . ?
O25 Gd4 O26 109.58(12) 2 . ?
O30 Gd4 O26 70.93(14) . . ?
O31 Gd4 O26 76.45(12) . . ?
O24 Gd4 O26 136.63(12) . . ?
O28 Gd4 Gd4 120.95(9) . 2 ?
O22 Gd4 Gd4 121.51(9) . 2 ?
O25 Gd4 Gd4 38.08(8) . 2 ?
O25 Gd4 Gd4 37.59(8) 2 2 ?
O30 Gd4 Gd4 75.36(9) . 2 ?
O31 Gd4 Gd4 143.05(9) . 2 ?
O24 Gd4 Gd4 78.00(8) . 2 ?
O26 Gd4 Gd4 78.56(9) . 2 ?
O28 Gd4 Gd3 67.18(9) . 2 ?
O22 Gd4 Gd3 114.63(10) . 2 ?
O25 Gd4 Gd3 75.76(8) . 2 ?
O25 Gd4 Gd3 36.02(9) 2 2 ?
O30 Gd4 Gd3 99.48(9) . 2 ?
O31 Gd4 Gd3 139.42(9) . 2 ?
O24 Gd4 Gd3 35.79(8) . 2 ?
O26 Gd4 Gd3 139.27(9) . 2 ?
Gd4 Gd4 Gd3 60.811(10) 2 2 ?
Gd2 O11 Gd2 105.03(12) . 2_556 ?
Gd2 O11 Gd1 107.74(12) . . ?
Gd2 O11 Gd1 107.64(12) 2_556 . ?
Gd1 O10 Gd1 104.85(12) . 2_556 ?
Gd1 O10 Gd2 108.18(12) . . ?
Gd1 O10 Gd2 107.71(12) 2_556 . ?
Gd3 O24 Gd3 104.81(12) . 2 ?
Gd3 O24 Gd4 107.96(13) . . ?
Gd3 O24 Gd4 107.71(13) 2 . ?
C19 O5 Gd1 138.2(3) . . ?
C24 O9 Gd2 137.4(3) . . ?
C19 O6 Gd2 133.9(3) . 2_556 ?
C39 O14 Gd2 133.4(3) . . ?
Gd4 O25 Gd4 104.33(13) . 2 ?
Gd4 O25 Gd3 108.41(13) . . ?
Gd4 O25 Gd3 108.15(13) 2 . ?
C8 O2 Gd1 131.9(3) . . ?
C10 O3 Gd1 132.7(3) . . ?
C29 O12 Gd2 127.6(3) . . ?
C31 O16 C30 117.7(4) . . ?
C24 O8 Gd1 136.8(3) . . ?
C18 O7 Gd1 127.8(3) . . ?
C70 O27 Gd3 134.3(3) . 2 ?
C37 O15 Gd2 132.5(3) . . ?
C84 C83 C82 123.6(6) . . ?
C2 O1 C1 117.7(5) . . ?
C92 O26 Gd4 128.6(4) . . ?
C84 O30 Gd4 133.0(4) . . ?
C70 O28 Gd4 139.0(3) . . ?
C62 O17 C63 117.8(5) . . ?
C56 O18 Gd3 132.5(3) . . ?
C54 O19 Gd3 133.0(3) . . ?
C82 O31 Gd4 132.9(3) . . ?
C48 C53 C52 117.2(7) . . ?
C48 C53 C54 126.1(8) . . ?
C52 C53 C54 116.7(6) . . ?
C65 O21 Gd3 137.3(4) . . ?
C65 O22 Gd4 138.3(3) . . ?
O31 C82 C83 125.5(5) . . ?
O31 C82 C81 116.7(5) . . ?
C83 C82 C81 117.5(5) . . ?
C45 O13 C46 118.2(5) . . ?
C64 O23 Gd3 128.4(3) . . ?
C43 C44 C45 118.7(6) . . ?
C76 O32 C75 118.4(5) . . ?
C90 O29 C91 118.5(5) . . ?
O13 C45 C40 117.4(5) . . ?
O13 C45 C44 123.1(6) . . ?
C40 C45 C44 119.4(6) . . ?
O18 C56 C55 124.2(5) . . ?
O18 C56 C57 115.4(5) . . ?
C55 C56 C57 120.4(5) . . ?
C58 C57 C62 118.5(6) . . ?
C58 C57 C56 120.0(6) . . ?
C62 C57 C56 121.4(5) . . ?
O16 C31 C32 124.1(5) . . ?
O16 C31 C36 115.7(4) . . ?
C32 C31 C36 120.1(5) . . ?
O14 C39 C38 125.1(4) . . ?
O14 C39 C40 115.2(4) . . ?
C38 C39 C40 119.6(5) . . ?
O3 C10 C9 125.2(5) . . ?
O3 C10 C11 116.3(5) . . ?
C9 C10 C11 118.2(4) . . ?
C37 C38 C39 124.7(5) . . ?
C12 C11 C16 119.9(5) . . ?
C12 C11 C10 116.5(5) . . ?
C16 C11 C10 123.6(5) . . ?
C72 C71 C73 112.2(6) . . ?
C72 C71 C70 112.0(5) . . ?
C73 C71 C70 111.3(5) . . ?
C72 C71 C74 107.6(6) . . ?
C73 C71 C74 107.9(6) . . ?
C70 C71 C74 105.4(5) . . ?
C6 C7 C2 119.6(5) . . ?
C6 C7 C8 120.3(5) . . ?
C2 C7 C8 120.0(5) . . ?
C50 C51 C52 120.0(11) . . ?
C51 C52 C53 121.5(9) . . ?
O2 C8 C9 125.4(5) . . ?
O2 C8 C7 115.7(5) . . ?
C9 C8 C7 118.9(4) . . ?
C32 C33 C34 120.2(5) . . ?
O15 C37 C38 124.8(5) . . ?
O15 C37 C36 115.0(4) . . ?
C38 C37 C36 120.2(4) . . ?
O27 C70 O28 124.1(5) . . ?
O27 C70 C71 119.0(5) . . ?
O28 C70 C71 116.9(5) . . ?
O8 C24 O9 123.9(5) . . ?
O8 C24 C25 117.7(4) . . ?
O9 C24 C25 118.4(4) . . ?
C51 C50 C49 121.9(8) . . ?
C23 C21 C22 109.9(5) . . ?
C23 C21 C20 111.4(5) . . ?
C22 C21 C20 109.2(5) . . ?
C23 C21 C19 107.2(4) . . ?
C22 C21 C19 111.2(5) . . ?
C20 C21 C19 107.9(5) . . ?
C35 C36 C31 118.4(5) . . ?
C35 C36 C37 121.7(4) . . ?
C31 C36 C37 119.8(4) . . ?
O19 C54 C55 124.2(5) . . ?
O19 C54 C53 114.6(6) . . ?
C55 C54 C53 121.0(5) . . ?
O5 C19 O6 124.3(4) . . ?
O5 C19 C21 118.0(5) . . ?
O6 C19 C21 117.6(5) . . ?
O17 C62 C61 122.7(6) . . ?
O17 C62 C57 117.2(5) . . ?
C61 C62 C57 120.1(6) . . ?
C8 C9 C10 124.4(5) . . ?
C28 C25 C26 109.9(6) . . ?
C28 C25 C27 110.2(6) . . ?
C26 C25 C27 108.8(5) . . ?
C28 C25 C24 109.8(5) . . ?
C26 C25 C24 107.5(4) . . ?
C27 C25 C24 110.5(5) . . ?
O29 C90 C89 124.0(6) . . ?
O29 C90 C85 115.2(5) . . ?
C89 C90 C85 120.8(6) . . ?
C34 C35 C36 120.7(5) . . ?
C43 C42 C41 118.2(6) . . ?
C5 C4 C3 121.0(6) . . ?
C2 C3 C4 119.3(6) . . ?
C56 C55 C54 124.8(5) . . ?
C45 C40 C41 119.9(5) . . ?
C45 C40 C39 123.2(5) . . ?
C41 C40 C39 116.9(5) . . ?
C4 C5 C6 119.7(6) . . ?
C33 C32 C31 120.3(5) . . ?
C78 C79 C80 119.5(7) . . ?
C79 C78 C77 119.7(7) . . ?
C86 C85 C90 118.8(6) . . ?
C86 C85 C84 122.1(6) . . ?
C90 C85 C84 118.8(6) . . ?
C88 C89 C90 119.0(7) . . ?
C81 C80 C79 121.2(6) . . ?
C33 C34 C35 120.2(5) . . ?
O1 C2 C3 124.1(5) . . ?
O1 C2 C7 116.2(5) . . ?
C3 C2 C7 119.7(5) . . ?
O22 C65 O21 124.7(5) . . ?
O22 C65 C67 117.9(6) . . ?
O21 C65 C67 117.4(6) . . ?
C48 O20 C47 120.9(7) . . ?
C69 C67 C68 115.3(8) . . ?
C69 C67 C65 109.2(7) . . ?
C68 C67 C65 111.4(6) . . ?
C69 C67 C66 106.5(8) . . ?
C68 C67 C66 105.6(7) . . ?
C65 C67 C66 108.5(6) . . ?
C50 C49 C48 118.2(8) . . ?
C57 C58 C59 121.4(7) . . ?
C42 C41 C40 120.0(6) . . ?
O30 C84 C83 125.6(6) . . ?
O30 C84 C85 114.8(5) . . ?
C83 C84 C85 119.6(5) . . ?
C44 C43 C42 123.6(6) . . ?
O32 C76 C81 117.9(6) . . ?
O32 C76 C77 122.5(6) . . ?
C81 C76 C77 119.6(6) . . ?
O20 C48 C53 116.0(7) . . ?
O20 C48 C49 122.8(8) . . ?
C53 C48 C49 121.2(10) . . ?
C7 C6 C5 120.7(6) . . ?
C76 C81 C80 118.7(6) . . ?
C76 C81 C82 124.5(6) . . ?
C80 C81 C82 116.8(6) . . ?
C85 C86 C87 121.9(7) . . ?
C60 C61 C62 119.9(7) . . ?
C89 C88 C87 121.9(7) . . ?
C59 C60 C61 121.3(7) . . ?
C78 C77 C76 121.3(7) . . ?
C88 C87 C86 117.6(7) . . ?
C60 C59 C58 118.8(7) . . ?
C16 O4 C17 118.7(6) . . ?
C11 C12 C13 120.4(7) . . ?
O4 C16 C15 122.5(6) . . ?
O4 C16 C11 117.9(5) . . ?
C15 C16 C11 119.5(7) . . ?
C14 C15 C16 118.9(7) . . ?
C14 C13 C12 117.7(8) . . ?
C15 C14 C13 123.6(7) . . ?

_refine_diff_density_max         2.444
_refine_diff_density_min         -1.281
_refine_diff_density_rms         0.121

####################################################################### 
# 
# 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 1523362'
_audit_update_record             
;
2016-12-17 deposited with the CCDC.
2017-12-07 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         'C92 H116 Ho4 O32'
_chemical_formula_sum            'C92 H116 Ho4 O32'
_chemical_formula_weight         2393.56

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'

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

_cell_length_a                   25.118(3)
_cell_length_b                   14.1850(14)
_cell_length_c                   27.365(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.334(2)
_cell_angle_gamma                90
_cell_volume                     9560.0(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6871
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      20.56

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_F_000             4768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    3.354
_shelx_estimated_absorpt_T_min   0.539
_shelx_estimated_absorpt_T_max   0.633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5393
_exptl_absorpt_correction_T_max  0.6331
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            91105
_diffrn_reflns_av_unetI/netI     0.0719
_diffrn_reflns_av_R_equivalents  0.0996
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.006
_diffrn_reflns_theta_max         25.086
_diffrn_reflns_theta_full        25.086
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             16947
_reflns_number_gt                13811
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0297P)²+56.2671P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16947
_refine_ls_number_parameters     1159
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0589
_refine_ls_wR_factor_ref         0.1181
_refine_ls_wR_factor_gt          0.1107
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_restrained_S_all      1.110
_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
C88 C 0.9705(5) 0.8483(8) 0.0598(5) 0.054(3) Uani 1 1 d . . . . .
H88 H 0.9978 0.8735 0.0453 0.065 Uiso 1 1 calc R U . . .
Ho1 Ho 0.71605(2) -0.00374(3) 0.80461(2) 0.01687(10) Uani 1 1 d . . . . .
Ho3 Ho 0.69826(2) 0.39866(3) 0.19143(2) 0.02274(11) Uani 1 1 d . . . . .
Ho2 Ho 0.81751(2) 0.19138(3) 0.79296(2) 0.01628(10) Uani 1 1 d . . . . .
Ho4 Ho 0.80515(2) 0.59564(3) 0.21374(2) 0.02515(11) Uani 1 1 d . . . . .
O25 O 0.7909(2) 0.4304(4) 0.2233(2) 0.0233(13) Uani 1 1 d . . . . .
O10 O 0.7992(2) 0.0280(4) 0.78163(19) 0.0166(12) Uani 1 1 d . . . . .
O11 O 0.7246(2) 0.1605(3) 0.79023(18) 0.0150(12) Uani 1 1 d . . . . .
O24 O 0.7115(2) 0.5621(4) 0.2067(2) 0.0249(14) Uani 1 1 d . . . . .
O2 O 0.6755(2) -0.1006(4) 0.8574(2) 0.0259(14) Uani 1 1 d . . . . .
C2 C 0.5903(3) -0.1903(6) 0.6694(3) 0.026(2) Uani 1 1 d . . . . .
O9 O 0.8266(2) 0.1403(4) 0.8748(2) 0.0229(13) Uani 1 1 d . . . . .
O3 O 0.6743(2) -0.1320(4) 0.7568(2) 0.0235(13) Uani 1 1 d . . . . .
O23 O 0.6778(2) 0.2587(4) 0.2385(2) 0.0297(15) Uani 1 1 d . . . . .
C70 C 0.9144(4) 0.4954(7) 0.2825(4) 0.031(2) Uani 1 1 d . . . . .
O6 O 0.6044(2) 0.1352(4) 0.7285(2) 0.0250(14) Uani 1 1 d . . . . .
O28 O 0.8916(2) 0.5463(4) 0.2469(2) 0.0291(14) Uani 1 1 d . . . . .
O7 O 0.7797(2) -0.1376(4) 0.8227(2) 0.0245(13) Uani 1 1 d . . . . .
O13 O 0.6987(2) 0.2852(4) 0.8803(2) 0.0255(14) Uani 1 1 d . . . . .
C12 C 0.6483(4) -0.1958(6) 0.9378(3) 0.038(2) Uani 1 1 d . . . . .
H12 H 0.6852 -0.1882 0.9386 0.045 Uiso 1 1 calc R U . . .
O15 O 0.8852(2) 0.2868(4) 0.8394(2) 0.0226(13) Uani 1 1 d . . . . .
C9 C 0.6117(4) -0.1929(7) 0.8026(3) 0.032(2) Uani 1 1 d . . . . .
H9 H 0.5803 -0.2287 0.8002 0.038 Uiso 1 1 calc R U . . .
O5 O 0.6291(2) 0.0513(4) 0.7987(2) 0.0224(13) Uani 1 1 d . . . . .
O31 O 0.7501(2) 0.7261(5) 0.1830(2) 0.0353(16) Uani 1 1 d . . . . .
O12 O 0.8258(2) 0.3245(4) 0.7363(2) 0.0253(14) Uani 1 1 d . . . . .
O27 O 0.8899(2) 0.4464(5) 0.3098(2) 0.0351(13) Uani 1 1 d . . . . .
O18 O 0.7539(2) 0.2734(4) 0.1731(2) 0.0280(14) Uani 1 1 d . . . . .
C47 C 0.9031(4) 0.3745(8) 0.1654(4) 0.057(3) Uani 1 1 d . . . . .
H47A H 0.9244 0.3492 0.1955 0.086 Uiso 1 1 calc R U . . .
H47B H 0.8952 0.4396 0.1704 0.086 Uiso 1 1 calc R U . . .
H47C H 0.9230 0.3692 0.1390 0.086 Uiso 1 1 calc R U . . .
O8 O 0.7552(2) 0.0511(4) 0.8815(2) 0.0248(14) Uani 1 1 d . . . . .
C3 C 0.5706(4) -0.2428(7) 0.6265(3) 0.040(3) Uani 1 1 d . . . . .
H3 H 0.5588 -0.2121 0.5962 0.048 Uiso 1 1 calc R U . . .
O14 O 0.7745(2) 0.3222(4) 0.8207(2) 0.0215(13) Uani 1 1 d . . . . .
O22 O 0.7916(3) 0.5386(5) 0.1346(2) 0.0341(16) Uani 1 1 d . . . . .
O17 O 0.8538(3) 0.3234(5) 0.1527(3) 0.0409(17) Uani 1 1 d . . . . .
C18 C 0.7676(4) -0.2309(7) 0.8374(4) 0.040(3) Uani 1 1 d . . . . .
H18A H 0.7533 -0.2277 0.8674 0.059 Uiso 1 1 calc R U . . .
H18B H 0.8001 -0.2682 0.8432 0.059 Uiso 1 1 calc R U . . .
H18C H 0.7412 -0.2593 0.8114 0.059 Uiso 1 1 calc R U . . .
C85 C 0.8836(4) 0.7818(7) 0.1030(4) 0.034(2) Uani 1 1 d . . . . .
C62 C 0.6057(5) 0.1837(9) 0.0130(4) 0.049(3) Uani 1 1 d . . . . .
C39 C 0.7876(3) 0.3766(5) 0.8592(3) 0.0200(19) Uani 1 1 d . . . . .
O21 O 0.7156(2) 0.4553(4) 0.1167(2) 0.0288(14) Uani 1 1 d . . . . .
O19 O 0.6474(2) 0.3054(4) 0.1288(2) 0.0319(15) Uani 1 1 d . . . . .
C16 C 0.5555(4) -0.1913(7) 0.8927(4) 0.037(2) Uani 1 1 d . . . . .
O4 O 0.5931(2) -0.0950(4) 0.6707(2) 0.0348(15) Uani 1 1 d . . . . .
C73 C 0.9957(4) 0.5583(10) 0.3356(5) 0.072(4) Uani 1 1 d . . . . .
H73A H 0.9855 0.5344 0.3653 0.108 Uiso 1 1 calc R U . . .
H73B H 0.9789 0.6186 0.3275 0.108 Uiso 1 1 calc R U . . .
H73C H 1.0344 0.5651 0.3411 0.108 Uiso 1 1 calc R U . . .
C76 C 0.6469(4) 0.7771(7) 0.1152(4) 0.040(3) Uani 1 1 d . . . . .
O30 O 0.8556(2) 0.6933(5) 0.1681(2) 0.0369(16) Uani 1 1 d . . . . .
O20 O 0.6333(4) 0.1038(6) 0.0251(3) 0.068(3) Uani 1 1 d . . . . .
O16 O 0.9127(2) 0.3479(5) 0.9803(2) 0.0351(13) Uani 1 1 d . . . . .
O26 O 0.8321(3) 0.7306(4) 0.2689(2) 0.0362(16) Uani 1 1 d . . . . .
C56 C 0.6599(4) 0.2584(7) 0.0932(3) 0.035(2) Uani 1 1 d . . . . .
C92 C 0.8485(4) 0.8246(7) 0.2571(3) 0.0351(13) Uani 1 1 d . . . . .
H92A H 0.8783 0.8202 0.2399 0.053 Uiso 1 1 calc R U . . .
H92B H 0.8597 0.8599 0.2873 0.053 Uiso 1 1 calc R U . . .
H92C H 0.8185 0.8559 0.2362 0.053 Uiso 1 1 calc R U . . .
C78 C 0.5945(4) 0.9186(8) 0.1069(4) 0.047(3) Uani 1 1 d . . . . .
H78 H 0.5609 0.9483 0.0991 0.057 Uiso 1 1 calc R U . . .
C20 C 0.5358(3) 0.1011(6) 0.7761(3) 0.0262(14) Uani 1 1 d . . . . .
C60 C 0.5415(4) 0.2809(12) -0.0419(4) 0.066(4) Uani 1 1 d . . . . .
H60 H 0.5167 0.2891 -0.0716 0.080 Uiso 1 1 calc R U . . .
C74 C 0.9974(5) 0.3951(8) 0.3050(5) 0.068(4) Uani 1 1 d . . . . .
H74A H 1.0356 0.3926 0.3053 0.102 Uiso 1 1 calc R U . . .
H74B H 0.9786 0.3533 0.2798 0.102 Uiso 1 1 calc R U . . .
H74C H 0.9907 0.3762 0.3370 0.102 Uiso 1 1 calc R U . . .
C42 C 0.6962(4) 0.5772(6) 0.8842(4) 0.034(2) Uani 1 1 d . . . . .
H42 H 0.6962 0.6428 0.8843 0.040 Uiso 1 1 calc R U . . .
O1 O 0.5212(3) -0.1698(5) 0.8506(3) 0.053(2) Uani 1 1 d . . . . .
C59 C 0.5528(4) 0.3531(11) -0.0103(4) 0.064(4) Uani 1 1 d . . . . .
H59 H 0.5359 0.4110 -0.0182 0.077 Uiso 1 1 calc R U . . .
C38 C 0.8385(3) 0.3871(6) 0.8864(3) 0.0219(19) Uani 1 1 d . . . . .
H38 H 0.8429 0.4250 0.9147 0.026 Uiso 1 1 calc R U . . .
C45 C 0.6960(3) 0.3815(6) 0.8826(3) 0.0204(18) Uani 1 1 d . . . . .
C84 C 0.8407(4) 0.7510(7) 0.1310(4) 0.040(2) Uani 1 1 d . . . . .
C15 C 0.5380(5) -0.2198(8) 0.9352(5) 0.056(3) Uani 1 1 d . . . . .
H15 H 0.5011 -0.2276 0.9348 0.067 Uiso 1 1 calc R U . . .
C63 C 0.6242(7) 0.0226(10) -0.0072(5) 0.097(5) Uani 1 1 d . . . . .
H63A H 0.5873 0.0018 -0.0103 0.145 Uiso 1 1 calc R U . . .
H63B H 0.6484 -0.0273 0.0067 0.145 Uiso 1 1 calc R U . . .
H63C H 0.6309 0.0390 -0.0395 0.145 Uiso 1 1 calc R U . . .
C66 C 0.7593(4) 0.4981(7) 0.0497(3) 0.038(2) Uani 1 1 d . . . . .
C25 C 0.8152(4) 0.0976(6) 0.9571(3) 0.027(2) Uani 1 1 d . . . . .
C37 C 0.8853(3) 0.3444(6) 0.8750(3) 0.0226(19) Uani 1 1 d . . . . .
C14 C 0.5754(6) -0.2362(9) 0.9778(5) 0.069(4) Uani 1 1 d . . . . .
H14 H 0.5633 -0.2565 1.0060 0.083 Uiso 1 1 calc R U . . .
O32 O 0.6546(3) 0.6811(5) 0.1136(3) 0.0487(19) Uani 1 1 d . . . . .
C19 C 0.5952(4) 0.0950(7) 0.7675(3) 0.0351(13) Uani 1 1 d . . . . .
C6 C 0.6050(4) -0.3337(7) 0.7164(4) 0.041(3) Uani 1 1 d . . . . .
H6 H 0.6159 -0.3651 0.7465 0.050 Uiso 1 1 calc R U . . .
C43 C 0.6521(4) 0.5279(7) 0.8938(3) 0.034(2) Uani 1 1 d . . . . .
H43 H 0.6222 0.5601 0.9007 0.041 Uiso 1 1 calc R U . . .
C40 C 0.7411(3) 0.4308(6) 0.8729(3) 0.0180(18) Uani 1 1 d . . . . .
C23 C 0.5337(4) 0.0732(7) 0.8294(4) 0.042(3) Uani 1 1 d . . . . .
H23A H 0.4967 0.0721 0.8336 0.064 Uiso 1 1 calc R U . . .
H23B H 0.5538 0.1181 0.8521 0.064 Uiso 1 1 calc R U . . .
H23C H 0.5494 0.0117 0.8363 0.064 Uiso 1 1 calc R U . . .
C65 C 0.7555(4) 0.4950(7) 0.1043(3) 0.030(2) Uani 1 1 d . . . . .
C49 C 0.9056(4) 0.1828(8) 0.1455(4) 0.044(3) Uani 1 1 d . . . . .
H49 H 0.9382 0.2153 0.1542 0.053 Uiso 1 1 calc R U . . .
C11 C 0.6109(4) -0.1793(6) 0.8942(4) 0.032(2) Uani 1 1 d . . . . .
O29 O 0.8280(3) 0.7672(6) 0.0247(3) 0.053(2) Uani 1 1 d . . . . .
C91 C 0.8253(5) 0.7464(9) -0.0272(4) 0.060(3) Uani 1 1 d . . . . .
H91A H 0.8303 0.8035 -0.0447 0.090 Uiso 1 1 calc R U . . .
H91B H 0.7906 0.7196 -0.0411 0.090 Uiso 1 1 calc R U . . .
H91C H 0.8534 0.7024 -0.0305 0.090 Uiso 1 1 calc R U . . .
C53 C 0.8078(4) 0.1805(7) 0.1308(3) 0.037(2) Uani 1 1 d . . . . .
C32 C 1.0062(4) 0.3927(7) 0.9808(4) 0.039(2) Uani 1 1 d . . . . .
H32 H 1.0152 0.3922 1.0154 0.046 Uiso 1 1 calc R U . . .
C13 C 0.6300(5) -0.2240(8) 0.9807(4) 0.056(3) Uani 1 1 d . . . . .
H13 H 0.6544 -0.2342 1.0105 0.068 Uiso 1 1 calc R U . . .
C68 C 0.7224(5) 0.5820(8) 0.0263(4) 0.054(3) Uani 1 1 d . . . . .
H68A H 0.7325 0.6380 0.0455 0.080 Uiso 1 1 calc R U . . .
H68B H 0.6851 0.5672 0.0262 0.080 Uiso 1 1 calc R U . . .
H68C H 0.7270 0.5922 -0.0073 0.080 Uiso 1 1 calc R U . . .
C26 C 0.7922(4) 0.1867(8) 0.9755(3) 0.045(3) Uani 1 1 d . . . . .
H26A H 0.8061 0.1938 1.0106 0.068 Uiso 1 1 calc R U . . .
H26B H 0.7533 0.1825 0.9696 0.068 Uiso 1 1 calc R U . . .
H26C H 0.8026 0.2402 0.9581 0.068 Uiso 1 1 calc R U . . .
C8 C 0.6335(3) -0.1833(6) 0.7604(3) 0.027(2) Uani 1 1 d . . . . .
C21 C 0.5171(4) 0.2032(7) 0.7663(4) 0.048(3) Uani 1 1 d . . . . .
H21A H 0.5199 0.2207 0.7330 0.071 Uiso 1 1 calc R U . . .
H21B H 0.5397 0.2440 0.7897 0.071 Uiso 1 1 calc R U . . .
H21C H 0.4801 0.2091 0.7701 0.071 Uiso 1 1 calc R U . . .
C41 C 0.7408(4) 0.5272(6) 0.8743(3) 0.030(2) Uani 1 1 d . . . . .
H41 H 0.7710 0.5602 0.8685 0.035 Uiso 1 1 calc R U . . .
C10 C 0.6338(3) -0.1520(6) 0.8492(3) 0.0262(14) Uani 1 1 d . . . . .
C54 C 0.7548(4) 0.2253(6) 0.1333(3) 0.033(2) Uani 1 1 d . . . . .
C34 C 1.0331(4) 0.4133(7) 0.9016(4) 0.041(3) Uani 1 1 d . . . . .
H34 H 1.0597 0.4284 0.8836 0.050 Uiso 1 1 calc R U . . .
C24 C 0.7979(3) 0.0952(6) 0.9003(3) 0.0231(19) Uani 1 1 d . . . . .
C44 C 0.6523(3) 0.4311(6) 0.8931(3) 0.025(2) Uani 1 1 d . . . . .
H44 H 0.6225 0.3984 0.8998 0.030 Uiso 1 1 calc R U . . .
C31 C 0.9530(4) 0.3707(7) 0.9559(4) 0.033(2) Uani 1 1 d . . . . .
C36 C 0.9401(3) 0.3693(6) 0.9040(3) 0.0234(19) Uani 1 1 d . . . . .
C35 C 0.9812(3) 0.3890(6) 0.8774(4) 0.029(2) Uani 1 1 d . . . . .
H35 H 0.9735 0.3856 0.8428 0.035 Uiso 1 1 calc R U . . .
C30 C 0.9271(5) 0.3270(8) 1.0328(3) 0.056(3) Uani 1 1 d . . . . .
H30A H 0.9548 0.2792 1.0382 0.084 Uiso 1 1 calc R U . . .
H30B H 0.8957 0.3047 1.0443 0.084 Uiso 1 1 calc R U . . .
H30C H 0.9406 0.3830 1.0507 0.084 Uiso 1 1 calc R U . . .
C7 C 0.6084(3) -0.2381(6) 0.7152(3) 0.027(2) Uani 1 1 d . . . . .
C71 C 0.9776(4) 0.4922(7) 0.2941(4) 0.045(3) Uani 1 1 d . . . . .
C57 C 0.6177(4) 0.2591(8) 0.0458(3) 0.035(2) Uani 1 1 d . . . . .
C90 C 0.8770(4) 0.7914(7) 0.0524(4) 0.045(3) Uani 1 1 d . . . . .
C5 C 0.5854(5) -0.3858(7) 0.6733(4) 0.051(3) Uani 1 1 d . . . . .
H5 H 0.5839 -0.4512 0.6748 0.061 Uiso 1 1 calc R U . . .
C50 C 0.9060(5) 0.0884(9) 0.1335(4) 0.054(3) Uani 1 1 d . . . . .
H50 H 0.9390 0.0578 0.1350 0.065 Uiso 1 1 calc R U . . .
C22 C 0.5024(4) 0.0344(7) 0.7400(4) 0.040(3) Uani 1 1 d . . . . .
H22A H 0.5169 -0.0281 0.7455 0.060 Uiso 1 1 calc R U . . .
H22B H 0.5033 0.0537 0.7066 0.060 Uiso 1 1 calc R U . . .
H22C H 0.4655 0.0350 0.7448 0.060 Uiso 1 1 calc R U . . .
C77 C 0.5974(4) 0.8231(8) 0.1055(4) 0.051(3) Uani 1 1 d . . . . .
H77 H 0.5655 0.7881 0.0979 0.061 Uiso 1 1 calc R U . . .
C58 C 0.5892(4) 0.3423(9) 0.0336(4) 0.050(3) Uani 1 1 d . . . . .
H58 H 0.5950 0.3922 0.0561 0.060 Uiso 1 1 calc R U . . .
C48 C 0.8573(4) 0.2292(7) 0.1447(3) 0.035(2) Uani 1 1 d . . . . .
C29 C 0.8459(4) 0.4178(6) 0.7496(3) 0.038(2) Uani 1 1 d . . . . .
H29A H 0.8206 0.4508 0.7655 0.057 Uiso 1 1 calc R U . . .
H29B H 0.8501 0.4512 0.7201 0.057 Uiso 1 1 calc R U . . .
H29C H 0.8804 0.4137 0.7720 0.057 Uiso 1 1 calc R U . . .
C33 C 1.0444(4) 0.4147(7) 0.9533(4) 0.041(3) Uani 1 1 d . . . . .
H33 H 1.0792 0.4312 0.9698 0.049 Uiso 1 1 calc R U . . .
C55 C 0.7108(4) 0.2150(7) 0.0942(3) 0.035(2) Uani 1 1 d . . . . .
H55 H 0.7150 0.1776 0.0673 0.042 Uiso 1 1 calc R U . . .
C46 C 0.6559(4) 0.2336(7) 0.8936(4) 0.043(3) Uani 1 1 d . . . . .
H46A H 0.6523 0.2506 0.9268 0.064 Uiso 1 1 calc R U . . .
H46B H 0.6634 0.1674 0.8925 0.064 Uiso 1 1 calc R U . . .
H46C H 0.6227 0.2477 0.8708 0.064 Uiso 1 1 calc R U . . .
C28 C 0.7922(6) 0.0116(8) 0.9796(4) 0.074(4) Uani 1 1 d . . . . .
H28A H 0.8038 -0.0448 0.9653 0.111 Uiso 1 1 calc R U . . .
H28B H 0.7532 0.0146 0.9725 0.111 Uiso 1 1 calc R U . . .
H28C H 0.8051 0.0110 1.0150 0.111 Uiso 1 1 calc R U . . .
C82 C 0.7471(4) 0.7793(7) 0.1429(4) 0.037(2) Uani 1 1 d . . . . .
C83 C 0.7884(4) 0.7906(7) 0.1163(4) 0.039(3) Uani 1 1 d . . . . .
H83 H 0.7813 0.8262 0.0872 0.047 Uiso 1 1 calc R U . . .
C52 C 0.8093(5) 0.0876(7) 0.1178(4) 0.043(3) Uani 1 1 d . . . . .
H52 H 0.7769 0.0550 0.1076 0.052 Uiso 1 1 calc R U . . .
C27 C 0.8763(4) 0.0986(8) 0.9725(3) 0.045(3) Uani 1 1 d . . . . .
H27A H 0.8905 0.1526 0.9582 0.068 Uiso 1 1 calc R U . . .
H27B H 0.8909 0.0422 0.9609 0.068 Uiso 1 1 calc R U . . .
H27C H 0.8863 0.1018 1.0081 0.068 Uiso 1 1 calc R U . . .
C64 C 0.6713(4) 0.1622(7) 0.2227(4) 0.041(3) Uani 1 1 d . . . . .
H64A H 0.6532 0.1598 0.1883 0.061 Uiso 1 1 calc R U . . .
H64B H 0.6499 0.1294 0.2427 0.061 Uiso 1 1 calc R U . . .
H64C H 0.7063 0.1329 0.2263 0.061 Uiso 1 1 calc R U . . .
C81 C 0.6948(4) 0.8307(7) 0.1277(4) 0.036(2) Uani 1 1 d . . . . .
C79 C 0.6421(5) 0.9728(8) 0.1200(4) 0.051(3) Uani 1 1 d . . . . .
H79 H 0.6408 1.0382 0.1216 0.061 Uiso 1 1 calc R U . . .
C80 C 0.6916(4) 0.9240(8) 0.1305(4) 0.048(3) Uani 1 1 d . . . . .
H80 H 0.7235 0.9584 0.1398 0.058 Uiso 1 1 calc R U . . .
C69 C 0.7384(5) 0.4088(8) 0.0221(3) 0.049(3) Uani 1 1 d . . . . .
H69A H 0.7408 0.4147 -0.0123 0.074 Uiso 1 1 calc R U . . .
H69B H 0.7012 0.3989 0.0246 0.074 Uiso 1 1 calc R U . . .
H69C H 0.7599 0.3562 0.0366 0.074 Uiso 1 1 calc R U . . .
C4 C 0.5684(4) -0.3399(8) 0.6287(4) 0.044(3) Uani 1 1 d . . . . .
H4 H 0.5555 -0.3744 0.5999 0.053 Uiso 1 1 calc R U . . .
C1 C 0.5813(4) -0.0449(8) 0.6251(4) 0.051(3) Uani 1 1 d . . . . .
H1A H 0.6043 -0.0672 0.6034 0.077 Uiso 1 1 calc R U . . .
H1B H 0.5877 0.0211 0.6314 0.077 Uiso 1 1 calc R U . . .
H1C H 0.5440 -0.0547 0.6096 0.077 Uiso 1 1 calc R U . . .
C87 C 0.9786(4) 0.8347(8) 0.1099(5) 0.055(3) Uani 1 1 d . . . . .
H87 H 1.0125 0.8470 0.1296 0.066 Uiso 1 1 calc R U . . .
C61 C 0.5661(4) 0.1938(10) -0.0313(4) 0.052(3) Uani 1 1 d . . . . .
H61 H 0.5567 0.1431 -0.0528 0.062 Uiso 1 1 calc R U . . .
C86 C 0.9350(4) 0.8013(7) 0.1324(4) 0.047(3) Uani 1 1 d . . . . .
H86 H 0.9408 0.7924 0.1667 0.056 Uiso 1 1 calc R U . . .
C89 C 0.9198(5) 0.8237(8) 0.0304(4) 0.052(3) Uani 1 1 d . . . . .
H89 H 0.9146 0.8288 -0.0041 0.062 Uiso 1 1 calc R U . . .
C51 C 0.8591(5) 0.0398(8) 0.1195(4) 0.054(3) Uani 1 1 d . . . . .
H51 H 0.8596 -0.0237 0.1112 0.065 Uiso 1 1 calc R U . . .
C67 C 0.8159(5) 0.5189(9) 0.0436(4) 0.062(4) Uani 1 1 d . . . . .
H67A H 0.8396 0.4689 0.0582 0.093 Uiso 1 1 calc R U . . .
H67B H 0.8278 0.5773 0.0599 0.093 Uiso 1 1 calc R U . . .
H67C H 0.8168 0.5238 0.0088 0.093 Uiso 1 1 calc R U . . .
C72 C 0.9997(4) 0.5301(9) 0.2477(5) 0.066(4) Uani 1 1 d . . . . .
H72A H 0.9843 0.5910 0.2384 0.098 Uiso 1 1 calc R U . . .
H72B H 0.9898 0.4872 0.2203 0.098 Uiso 1 1 calc R U . . .
H72C H 1.0386 0.5353 0.2562 0.098 Uiso 1 1 calc R U . . .
C75 C 0.6076(5) 0.6234(9) 0.1030(5) 0.080(4) Uani 1 1 d . . . . .
H75A H 0.5860 0.6336 0.1278 0.120 Uiso 1 1 calc R U . . .
H75B H 0.6183 0.5584 0.1034 0.120 Uiso 1 1 calc R U . . .
H75C H 0.5869 0.6392 0.0708 0.120 Uiso 1 1 calc R U . . .
C17 C 0.4641(4) -0.1665(9) 0.8508(6) 0.080(5) Uani 1 1 d . . . . .
H17A H 0.4517 -0.2284 0.8574 0.120 Uiso 1 1 calc R U . . .
H17B H 0.4448 -0.1451 0.8190 0.120 Uiso 1 1 calc R U . . .
H17C H 0.4578 -0.1238 0.8763 0.120 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C88 C87 1.357(15) . ?
C88 C89 1.409(15) . ?
Ho1 O8 2.278(6) . ?
Ho1 O5 2.295(5) . ?
Ho1 O10 2.341(5) . ?
Ho1 O10 2.359(5) 2_656 ?
Ho1 O3 2.363(6) . ?
Ho1 O2 2.364(6) . ?
Ho1 O11 2.380(5) . ?
Ho1 O7 2.469(6) . ?
Ho1 Ho1 3.7212(8) 2_656 ?
Ho1 Ho2 3.8230(6) 2_656 ?
Ho3 O27 2.309(6) 2_655 ?
Ho3 O21 2.317(6) . ?
Ho3 O19 2.338(6) . ?
Ho3 O25 2.339(5) 2_655 ?
Ho3 O25 2.362(5) . ?
Ho3 O24 2.367(6) . ?
Ho3 O18 2.375(6) . ?
Ho3 O23 2.474(6) . ?
Ho3 Ho3 3.7087(8) 2_655 ?
Ho3 Ho4 3.8256(6) 2_655 ?
Ho2 O6 2.299(5) 2_656 ?
Ho2 O9 2.323(5) . ?
Ho2 O15 2.343(6) . ?
Ho2 O14 2.347(5) . ?
Ho2 O11 2.355(5) 2_656 ?
Ho2 O11 2.361(5) . ?
Ho2 O10 2.371(5) . ?
Ho2 O12 2.477(6) . ?
Ho2 Ho2 3.7278(8) 2_656 ?
Ho2 Ho1 3.8230(6) 2_656 ?
Ho4 O22 2.275(6) . ?
Ho4 O28 2.291(6) . ?
Ho4 O24 2.344(6) 2_655 ?
Ho4 O31 2.363(6) . ?
Ho4 O24 2.370(5) . ?
Ho4 O30 2.389(6) . ?
Ho4 O25 2.393(6) . ?
Ho4 O26 2.450(6) . ?
Ho4 Ho4 3.7114(8) 2_655 ?
Ho4 Ho3 3.8256(6) 2_655 ?
O25 Ho3 2.339(5) 2_655 ?
O10 Ho1 2.359(5) 2_656 ?
O11 Ho2 2.355(5) 2_656 ?
O24 Ho4 2.344(6) 2_655 ?
O2 C10 1.259(10) . ?
C2 O4 1.355(10) . ?
C2 C3 1.396(12) . ?
C2 C7 1.419(11) . ?
O9 C24 1.271(10) . ?
O3 C8 1.276(10) . ?
O23 C64 1.435(11) . ?
C70 O28 1.257(11) . ?
C70 O27 1.267(11) . ?
C70 C71 1.556(13) . ?
O6 C19 1.270(10) . ?
O6 Ho2 2.299(5) 2_656 ?
O7 C18 1.434(10) . ?
O13 C45 1.370(10) . ?
O13 C46 1.407(10) . ?
C12 C11 1.386(13) . ?
C12 C13 1.400(13) . ?
O15 C37 1.270(10) . ?
C9 C8 1.378(12) . ?
C9 C10 1.412(12) . ?
O5 C19 1.247(11) . ?
O31 C82 1.321(11) . ?
O12 C29 1.437(10) . ?
O27 Ho3 2.309(6) 2_655 ?
O18 C54 1.289(10) . ?
C47 O17 1.416(11) . ?
O8 C24 1.259(10) . ?
C3 C4 1.381(14) . ?
O14 C39 1.295(9) . ?
O22 C65 1.263(10) . ?
O17 C48 1.360(11) . ?
C85 C90 1.369(14) . ?
C85 C86 1.407(14) . ?
C85 C84 1.502(13) . ?
C62 O20 1.335(14) . ?
C62 C57 1.391(14) . ?
C62 C61 1.417(15) . ?
C39 C38 1.357(11) . ?
C39 C40 1.505(11) . ?
O21 C65 1.253(10) . ?
O19 C56 1.268(11) . ?
C16 O1 1.332(12) . ?
C16 C15 1.383(14) . ?
C16 C11 1.395(13) . ?
O4 C1 1.415(11) . ?
C73 C71 1.474(15) . ?
C76 O32 1.378(12) . ?
C76 C77 1.382(14) . ?
C76 C81 1.407(13) . ?
O30 C84 1.302(11) . ?
O20 C63 1.442(13) . ?
O16 C31 1.356(11) . ?
O16 C30 1.440(11) . ?
O26 C92 1.451(11) . ?
C56 C55 1.416(13) . ?
C56 C57 1.505(12) . ?
C78 C77 1.357(15) . ?
C78 C79 1.407(15) . ?
C20 C22 1.500(12) . ?
C20 C23 1.522(12) . ?
C20 C21 1.530(13) . ?
C20 C19 1.558(12) . ?
C60 C59 1.334(18) . ?
C60 C61 1.385(17) . ?
C74 C71 1.474(14) . ?
C42 C43 1.378(13) . ?
C42 C41 1.398(12) . ?
O1 C17 1.436(12) . ?
C59 C58 1.370(14) . ?
C38 C37 1.410(11) . ?
C45 C44 1.381(11) . ?
C45 C40 1.402(11) . ?
C84 C83 1.412(13) . ?
C15 C14 1.366(17) . ?
C66 C67 1.495(14) . ?
C66 C69 1.514(13) . ?
C66 C65 1.517(12) . ?
C66 C68 1.566(14) . ?
C25 C27 1.510(12) . ?
C25 C26 1.517(13) . ?
C25 C24 1.529(11) . ?
C25 C28 1.531(13) . ?
C37 C36 1.492(11) . ?
C14 C13 1.369(17) . ?
O32 C75 1.418(12) . ?
C6 C7 1.360(13) . ?
C6 C5 1.396(13) . ?
C43 C44 1.373(12) . ?
C40 C41 1.368(12) . ?
C49 C48 1.376(13) . ?
C49 C50 1.378(15) . ?
C11 C10 1.508(12) . ?
O29 C90 1.356(12) . ?
O29 C91 1.439(11) . ?
C53 C52 1.369(13) . ?
C53 C48 1.408(13) . ?
C53 C54 1.487(13) . ?
C32 C33 1.367(13) . ?
C32 C31 1.412(12) . ?
C8 C7 1.492(12) . ?
C54 C55 1.386(13) . ?
C34 C35 1.384(12) . ?
C34 C33 1.387(14) . ?
C31 C36 1.393(12) . ?
C36 C35 1.404(12) . ?
C71 C72 1.578(15) . ?
C57 C58 1.386(15) . ?
C90 C89 1.410(14) . ?
C5 C4 1.377(14) . ?
C50 C51 1.354(16) . ?
C82 C83 1.390(13) . ?
C82 C81 1.489(13) . ?
C52 C51 1.416(15) . ?
C81 C80 1.330(14) . ?
C79 C80 1.402(14) . ?
C87 C86 1.439(15) . ?

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
C87 C88 C89 118.8(11) . . ?
O8 Ho1 O5 100.4(2) . . ?
O8 Ho1 O10 86.34(19) . . ?
O5 Ho1 O10 143.42(19) . . ?
O8 Ho1 O10 144.59(19) . 2_656 ?
O5 Ho1 O10 84.21(18) . 2_656 ?
O10 Ho1 O10 70.9(2) . 2_656 ?
O8 Ho1 O3 147.01(19) . . ?
O5 Ho1 O3 84.84(19) . . ?
O10 Ho1 O3 108.77(18) . . ?
O10 Ho1 O3 68.01(18) 2_656 . ?
O8 Ho1 O2 78.1(2) . . ?
O5 Ho1 O2 73.87(19) . . ?
O10 Ho1 O2 142.22(19) . . ?
O10 Ho1 O2 135.81(19) 2_656 . ?
O3 Ho1 O2 72.12(19) . . ?
O8 Ho1 O11 77.38(19) . . ?
O5 Ho1 O11 76.76(18) . . ?
O10 Ho1 O11 69.70(17) . . ?
O10 Ho1 O11 69.52(17) 2_656 . ?
O3 Ho1 O11 135.00(18) . . ?
O2 Ho1 O11 137.19(18) . . ?
O8 Ho1 O7 86.14(19) . . ?
O5 Ho1 O7 147.73(19) . . ?
O10 Ho1 O7 67.95(18) . . ?
O10 Ho1 O7 108.57(18) 2_656 . ?
O3 Ho1 O7 73.63(19) . . ?
O2 Ho1 O7 76.75(19) . . ?
O11 Ho1 O7 135.25(17) . . ?
O8 Ho1 Ho1 123.99(14) . 2_656 ?
O5 Ho1 Ho1 121.56(14) . 2_656 ?
O10 Ho1 Ho1 37.81(13) . 2_656 ?
O10 Ho1 Ho1 37.48(12) 2_656 2_656 ?
O3 Ho1 Ho1 77.23(13) . 2_656 ?
O2 Ho1 Ho1 144.22(13) . 2_656 ?
O11 Ho1 Ho1 78.27(12) . 2_656 ?
O7 Ho1 Ho1 77.27(13) . 2_656 ?
O8 Ho1 Ho2 113.19(14) . 2_656 ?
O5 Ho1 Ho2 68.18(13) . 2_656 ?
O10 Ho1 Ho2 76.07(13) . 2_656 ?
O10 Ho1 Ho2 36.19(12) 2_656 2_656 ?
O3 Ho1 Ho2 99.08(13) . 2_656 ?
O2 Ho1 Ho2 141.71(14) . 2_656 ?
O11 Ho1 Ho2 35.94(12) . 2_656 ?
O7 Ho1 Ho2 137.89(13) . 2_656 ?
Ho1 Ho1 Ho2 60.790(10) 2_656 2_656 ?
O27 Ho3 O21 103.4(2) 2_655 . ?
O27 Ho3 O19 76.7(2) 2_655 . ?
O21 Ho3 O19 73.7(2) . . ?
O27 Ho3 O25 83.2(2) 2_655 2_655 ?
O21 Ho3 O25 144.0(2) . 2_655 ?
O19 Ho3 O25 141.3(2) . 2_655 ?
O27 Ho3 O25 145.3(2) 2_655 . ?
O21 Ho3 O25 85.26(19) . . ?
O19 Ho3 O25 137.4(2) . . ?
O25 Ho3 O25 71.5(2) 2_655 . ?
O27 Ho3 O24 79.4(2) 2_655 . ?
O21 Ho3 O24 76.9(2) . . ?
O19 Ho3 O24 136.2(2) . . ?
O25 Ho3 O24 69.54(19) 2_655 . ?
O25 Ho3 O24 69.76(19) . . ?
O27 Ho3 O18 145.0(2) 2_655 . ?
O21 Ho3 O18 81.5(2) . . ?
O19 Ho3 O18 71.4(2) . . ?
O25 Ho3 O18 113.41(19) 2_655 . ?
O25 Ho3 O18 69.05(19) . . ?
O24 Ho3 O18 134.56(19) . . ?
O27 Ho3 O23 86.9(2) 2_655 . ?
O21 Ho3 O23 146.3(2) . . ?
O19 Ho3 O23 77.8(2) . . ?
O25 Ho3 O23 68.34(19) 2_655 . ?
O25 Ho3 O23 104.54(19) . . ?
O24 Ho3 O23 136.89(19) . . ?
O18 Ho3 O23 72.60(19) . . ?
O27 Ho3 Ho3 121.31(15) 2_655 2_655 ?
O21 Ho3 Ho3 122.80(14) . 2_655 ?
O19 Ho3 Ho3 145.41(15) . 2_655 ?
O25 Ho3 Ho3 38.15(13) 2_655 2_655 ?
O25 Ho3 Ho3 37.71(13) . 2_655 ?
O24 Ho3 Ho3 78.29(13) . 2_655 ?
O18 Ho3 Ho3 80.86(14) . 2_655 ?
O23 Ho3 Ho3 74.46(13) . 2_655 ?
O27 Ho3 Ho4 69.31(16) 2_655 2_655 ?
O21 Ho3 Ho4 112.27(15) . 2_655 ?
O19 Ho3 Ho4 146.02(15) . 2_655 ?
O25 Ho3 Ho4 36.53(14) 2_655 2_655 ?
O25 Ho3 Ho4 76.24(13) . 2_655 ?
O24 Ho3 Ho4 35.51(14) . 2_655 ?
O18 Ho3 Ho4 141.49(14) . 2_655 ?
O23 Ho3 Ho4 101.45(14) . 2_655 ?
Ho3 Ho3 Ho4 61.254(11) 2_655 2_655 ?
O6 Ho2 O9 102.2(2) 2_656 . ?
O6 Ho2 O15 76.93(19) 2_656 . ?
O9 Ho2 O15 74.56(19) . . ?
O6 Ho2 O14 145.81(19) 2_656 . ?
O9 Ho2 O14 84.23(19) . . ?
O15 Ho2 O14 72.49(18) . . ?
O6 Ho2 O11 86.13(18) 2_656 2_656 ?
O9 Ho2 O11 144.57(18) . 2_656 ?
O15 Ho2 O11 140.50(18) . 2_656 ?
O14 Ho2 O11 108.14(18) . 2_656 ?
O6 Ho2 O11 144.68(18) 2_656 . ?
O9 Ho2 O11 83.25(18) . . ?
O15 Ho2 O11 137.03(18) . . ?
O14 Ho2 O11 68.99(17) . . ?
O11 Ho2 O11 71.4(2) 2_656 . ?
O6 Ho2 O10 77.34(18) 2_656 . ?
O9 Ho2 O10 78.52(19) . . ?
O15 Ho2 O10 137.48(18) . . ?
O14 Ho2 O10 136.49(17) . . ?
O11 Ho2 O10 69.72(17) 2_656 . ?
O11 Ho2 O10 69.52(17) . . ?
O6 Ho2 O12 85.60(19) 2_656 . ?
O9 Ho2 O12 146.79(19) . . ?
O15 Ho2 O12 75.95(19) . . ?
O14 Ho2 O12 72.57(19) . . ?
O11 Ho2 O12 67.29(17) 2_656 . ?
O11 Ho2 O12 109.01(18) . . ?
O10 Ho2 O12 134.52(18) . . ?
O6 Ho2 Ho2 123.74(14) 2_656 2_656 ?
O9 Ho2 Ho2 120.90(14) . 2_656 ?
O15 Ho2 Ho2 144.62(13) . 2_656 ?
O14 Ho2 Ho2 77.53(13) . 2_656 ?
O11 Ho2 Ho2 37.83(12) 2_656 2_656 ?
O11 Ho2 Ho2 37.72(12) . 2_656 ?
O10 Ho2 Ho2 77.81(12) . 2_656 ?
O12 Ho2 Ho2 77.50(13) . 2_656 ?
O6 Ho2 Ho1 69.68(14) 2_656 2_656 ?
O9 Ho2 Ho1 114.46(14) . 2_656 ?
O15 Ho2 Ho1 146.51(13) . 2_656 ?
O14 Ho2 Ho1 138.22(13) . 2_656 ?
O11 Ho2 Ho1 36.38(12) 2_656 2_656 ?
O11 Ho2 Ho1 76.29(12) . 2_656 ?
O10 Ho2 Ho1 35.96(12) . 2_656 ?
O12 Ho2 Ho1 98.57(13) . 2_656 ?
Ho2 Ho2 Ho1 60.733(9) 2_656 2_656 ?
O22 Ho4 O28 102.7(2) . . ?
O22 Ho4 O24 142.3(2) . 2_655 ?
O28 Ho4 O24 84.2(2) . 2_655 ?
O22 Ho4 O31 88.4(2) . . ?
O28 Ho4 O31 145.3(2) . . ?
O24 Ho4 O31 106.9(2) 2_655 . ?
O22 Ho4 O24 83.8(2) . . ?
O28 Ho4 O24 144.9(2) . . ?
O24 Ho4 O24 71.3(2) 2_655 . ?
O31 Ho4 O24 68.1(2) . . ?
O22 Ho4 O30 72.8(2) . . ?
O28 Ho4 O30 79.9(2) . . ?
O24 Ho4 O30 144.3(2) 2_655 . ?
O31 Ho4 O30 72.1(2) . . ?
O24 Ho4 O30 134.0(2) . . ?
O22 Ho4 O25 76.0(2) . . ?
O28 Ho4 O25 78.9(2) . . ?
O24 Ho4 O25 69.02(19) 2_655 . ?
O31 Ho4 O25 135.75(19) . . ?
O24 Ho4 O25 69.20(18) . . ?
O30 Ho4 O25 137.0(2) . . ?
O22 Ho4 O26 146.8(2) . . ?
O28 Ho4 O26 82.5(2) . . ?
O24 Ho4 O26 70.4(2) 2_655 . ?
O31 Ho4 O26 71.3(2) . . ?
O24 Ho4 O26 110.9(2) . . ?
O30 Ho4 O26 76.0(2) . . ?
O25 Ho4 O26 136.65(19) . . ?
O22 Ho4 Ho4 121.46(15) . 2_655 ?
O28 Ho4 Ho4 122.49(15) . 2_655 ?
O24 Ho4 Ho4 38.32(13) 2_655 2_655 ?
O31 Ho4 Ho4 75.18(15) . 2_655 ?
O24 Ho4 Ho4 37.83(14) . 2_655 ?
O30 Ho4 Ho4 143.90(16) . 2_655 ?
O25 Ho4 Ho4 78.36(13) . 2_655 ?
O26 Ho4 Ho4 79.35(14) . 2_655 ?
O22 Ho4 Ho3 111.54(16) . 2_655 ?
O28 Ho4 Ho3 69.78(15) . 2_655 ?
O24 Ho4 Ho3 35.92(14) 2_655 2_655 ?
O31 Ho4 Ho3 136.36(15) . 2_655 ?
O24 Ho4 Ho3 75.76(13) . 2_655 ?
O30 Ho4 Ho3 149.65(16) . 2_655 ?
O25 Ho4 Ho3 35.59(13) . 2_655 ?
O26 Ho4 Ho3 101.12(14) . 2_655 ?
Ho4 Ho4 Ho3 61.231(11) 2_655 2_655 ?
Ho3 O25 Ho3 104.1(2) 2_655 . ?
Ho3 O25 Ho4 107.9(2) 2_655 . ?
Ho3 O25 Ho4 107.7(2) . . ?
Ho1 O10 Ho1 104.71(19) . 2_656 ?
Ho1 O10 Ho2 108.2(2) . . ?
Ho1 O10 Ho2 107.9(2) 2_656 . ?
Ho2 O11 Ho2 104.45(19) 2_656 . ?
Ho2 O11 Ho1 107.68(19) 2_656 . ?
Ho2 O11 Ho1 107.27(19) . . ?
Ho4 O24 Ho3 108.6(2) 2_655 . ?
Ho4 O24 Ho4 103.8(2) 2_655 . ?
Ho3 O24 Ho4 108.3(2) . . ?
C10 O2 Ho1 132.2(5) . . ?
O4 C2 C3 124.1(8) . . ?
O4 C2 C7 116.6(8) . . ?
C3 C2 C7 119.2(9) . . ?
C24 O9 Ho2 136.7(5) . . ?
C8 O3 Ho1 132.2(5) . . ?
C64 O23 Ho3 129.2(5) . . ?
O28 C70 O27 124.9(8) . . ?
O28 C70 C71 117.9(8) . . ?
O27 C70 C71 117.2(9) . . ?
C19 O6 Ho2 132.5(6) . 2_656 ?
C70 O28 Ho4 137.3(6) . . ?
C18 O7 Ho1 126.9(5) . . ?
C45 O13 C46 117.3(7) . . ?
C11 C12 C13 119.5(10) . . ?
C37 O15 Ho2 132.8(5) . . ?
C8 C9 C10 124.4(8) . . ?
C19 O5 Ho1 136.9(6) . . ?
C82 O31 Ho4 132.5(6) . . ?
C29 O12 Ho2 127.8(5) . . ?
C70 O27 Ho3 136.8(6) . 2_655 ?
C54 O18 Ho3 133.1(6) . . ?
C24 O8 Ho1 136.5(5) . . ?
C4 C3 C2 120.3(9) . . ?
C39 O14 Ho2 132.4(5) . . ?
C65 O22 Ho4 138.7(6) . . ?
C48 O17 C47 117.5(8) . . ?
C90 C85 C86 118.2(9) . . ?
C90 C85 C84 125.9(9) . . ?
C86 C85 C84 115.9(9) . . ?
O20 C62 C57 117.2(10) . . ?
O20 C62 C61 122.8(11) . . ?
C57 C62 C61 120.1(12) . . ?
O14 C39 C38 125.0(7) . . ?
O14 C39 C40 114.9(7) . . ?
C38 C39 C40 120.1(7) . . ?
C65 O21 Ho3 133.9(6) . . ?
C56 O19 Ho3 132.7(6) . . ?
O1 C16 C15 122.4(10) . . ?
O1 C16 C11 118.0(9) . . ?
C15 C16 C11 119.5(11) . . ?
C2 O4 C1 118.5(8) . . ?
O32 C76 C77 126.0(10) . . ?
O32 C76 C81 115.0(9) . . ?
C77 C76 C81 119.1(10) . . ?
C84 O30 Ho4 132.2(6) . . ?
C62 O20 C63 121.0(10) . . ?
C31 O16 C30 118.3(8) . . ?
C92 O26 Ho4 129.5(5) . . ?
O19 C56 C55 125.0(9) . . ?
O19 C56 C57 114.8(9) . . ?
C55 C56 C57 119.9(9) . . ?
C77 C78 C79 120.4(10) . . ?
C22 C20 C23 110.3(8) . . ?
C22 C20 C21 111.7(8) . . ?
C23 C20 C21 110.3(8) . . ?
C22 C20 C19 107.1(7) . . ?
C23 C20 C19 110.2(7) . . ?
C21 C20 C19 107.2(7) . . ?
C59 C60 C61 121.3(11) . . ?
C43 C42 C41 119.0(8) . . ?
C16 O1 C17 118.7(9) . . ?
C60 C59 C58 120.2(14) . . ?
C39 C38 C37 124.6(8) . . ?
O13 C45 C44 124.6(7) . . ?
O13 C45 C40 116.1(7) . . ?
C44 C45 C40 119.4(8) . . ?
O30 C84 C83 125.5(9) . . ?
O30 C84 C85 117.1(9) . . ?
C83 C84 C85 117.3(9) . . ?
C14 C15 C16 119.2(11) . . ?
C67 C66 C69 110.7(9) . . ?
C67 C66 C65 111.1(8) . . ?
C69 C66 C65 112.6(8) . . ?
C67 C66 C68 107.7(9) . . ?
C69 C66 C68 108.2(8) . . ?
C65 C66 C68 106.2(8) . . ?
C27 C25 C26 109.4(8) . . ?
C27 C25 C24 110.7(7) . . ?
C26 C25 C24 107.9(7) . . ?
C27 C25 C28 109.8(9) . . ?
C26 C25 C28 109.4(9) . . ?
C24 C25 C28 109.6(7) . . ?
O15 C37 C38 124.8(7) . . ?
O15 C37 C36 115.1(7) . . ?
C38 C37 C36 120.1(8) . . ?
C15 C14 C13 122.9(10) . . ?
C76 O32 C75 117.4(8) . . ?
O5 C19 O6 125.9(8) . . ?
O5 C19 C20 118.0(8) . . ?
O6 C19 C20 116.1(8) . . ?
C7 C6 C5 121.4(9) . . ?
C44 C43 C42 119.9(9) . . ?
C41 C40 C45 119.0(8) . . ?
C41 C40 C39 121.7(7) . . ?
C45 C40 C39 119.2(7) . . ?
O21 C65 O22 123.6(8) . . ?
O21 C65 C66 119.1(8) . . ?
O22 C65 C66 117.1(8) . . ?
C48 C49 C50 120.7(11) . . ?
C12 C11 C16 120.5(9) . . ?
C12 C11 C10 116.4(8) . . ?
C16 C11 C10 123.1(9) . . ?
C90 O29 C91 117.8(9) . . ?
C52 C53 C48 118.3(10) . . ?
C52 C53 C54 119.6(9) . . ?
C48 C53 C54 122.0(9) . . ?
C33 C32 C31 119.1(9) . . ?
C14 C13 C12 118.4(12) . . ?
O3 C8 C9 125.4(8) . . ?
O3 C8 C7 116.6(8) . . ?
C9 C8 C7 118.0(8) . . ?
C40 C41 C42 121.4(9) . . ?
O2 C10 C9 124.3(8) . . ?
O2 C10 C11 116.2(8) . . ?
C9 C10 C11 119.1(8) . . ?
O18 C54 C55 124.3(9) . . ?
O18 C54 C53 115.3(8) . . ?
C55 C54 C53 120.4(8) . . ?
C35 C34 C33 118.5(9) . . ?
O8 C24 O9 123.7(7) . . ?
O8 C24 C25 118.4(8) . . ?
O9 C24 C25 117.9(7) . . ?
C43 C44 C45 121.3(8) . . ?
O16 C31 C36 117.0(8) . . ?
O16 C31 C32 122.9(9) . . ?
C36 C31 C32 120.1(9) . . ?
C31 C36 C35 118.7(8) . . ?
C31 C36 C37 123.5(8) . . ?
C35 C36 C37 117.8(8) . . ?
C34 C35 C36 121.3(9) . . ?
C6 C7 C2 119.1(9) . . ?
C6 C7 C8 121.2(8) . . ?
C2 C7 C8 119.6(8) . . ?
C74 C71 C73 113.5(10) . . ?
C74 C71 C70 111.1(9) . . ?
C73 C71 C70 106.6(9) . . ?
C74 C71 C72 108.8(10) . . ?
C73 C71 C72 107.3(9) . . ?
C70 C71 C72 109.4(8) . . ?
C58 C57 C62 117.6(10) . . ?
C58 C57 C56 117.1(9) . . ?
C62 C57 C56 125.3(10) . . ?
O29 C90 C85 117.2(9) . . ?
O29 C90 C89 121.8(10) . . ?
C85 C90 C89 120.9(10) . . ?
C4 C5 C6 119.7(9) . . ?
C51 C50 C49 120.9(10) . . ?
C78 C77 C76 121.1(11) . . ?
C59 C58 C57 122.1(12) . . ?
O17 C48 C49 123.5(9) . . ?
O17 C48 C53 116.4(8) . . ?
C49 C48 C53 119.9(10) . . ?
C32 C33 C34 122.2(9) . . ?
C54 C55 C56 123.4(9) . . ?
O31 C82 C83 125.1(9) . . ?
O31 C82 C81 114.5(8) . . ?
C83 C82 C81 120.4(9) . . ?
C82 C83 C84 123.6(9) . . ?
C53 C52 C51 121.5(10) . . ?
C80 C81 C76 119.5(10) . . ?
C80 C81 C82 122.2(9) . . ?
C76 C81 C82 118.0(9) . . ?
C80 C79 C78 117.2(10) . . ?
C81 C80 C79 122.8(11) . . ?
C5 C4 C3 120.2(9) . . ?
C88 C87 C86 120.1(11) . . ?
C60 C61 C62 118.6(11) . . ?
C85 C86 C87 120.7(10) . . ?
C88 C89 C90 121.0(11) . . ?
C50 C51 C52 118.7(10) . . ?

_refine_diff_density_max         2.542
_refine_diff_density_min         -1.329
_refine_diff_density_rms         0.165

####################################################################### 
# 
# 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 1523361'
_audit_update_record             
;
2016-12-17 deposited with the CCDC.
2017-12-07 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         'C92 H116 Dy4 O32'
_chemical_formula_sum            'C92 H116 Dy4 O32'
_chemical_formula_weight         2383.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'

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

_cell_length_a                   25.136(5)
_cell_length_b                   14.190(3)
_cell_length_c                   27.383(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.308(3)
_cell_angle_gamma                90
_cell_volume                     9577(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9402
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      26.07

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_F_000             4752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.165
_shelx_estimated_absorpt_T_min   0.450
_shelx_estimated_absorpt_T_max   0.743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5997
_exptl_absorpt_correction_T_max  0.6657
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            90520
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.226
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16853
_reflns_number_gt                15447
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_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)+(0.0335P)²+48.2589P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16853
_refine_ls_number_parameters     1177
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0360
_refine_ls_wR_factor_ref         0.0869
_refine_ls_wR_factor_gt          0.0849
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_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
Dy2 Dy 0.71600(2) 1.00454(2) 0.80502(2) 0.01693(6) Uani 1 1 d . . . . .
Dy1 Dy 0.81803(2) 0.80908(2) 0.79307(2) 0.01646(6) Uani 1 1 d . . . . .
Dy4 Dy 0.80542(2) 0.40337(2) 0.21359(2) 0.02491(7) Uani 1 1 d . . . . .
O11 O 0.79956(12) 0.9725(2) 0.78200(12) 0.0180(7) Uani 1 1 d . . . . .
O10 O 0.72481(12) 0.8404(2) 0.79028(12) 0.0182(7) Uani 1 1 d . . . . .
C19 C 0.90590(19) 0.9059(3) 0.73229(19) 0.0230(11) Uani 1 1 d . . . . .
O24 O 0.79111(13) 0.5694(3) 0.22357(12) 0.0247(8) Uani 1 1 d . . . . .
O15 O 0.67408(14) 1.1337(2) 0.75690(12) 0.0241(8) Uani 1 1 d . . . . .
C24 C 0.7985(2) 0.9048(3) 0.90073(18) 0.0222(10) Uani 1 1 d . . . . .
O25 O 0.71120(13) 0.4375(3) 0.20686(13) 0.0258(8) Uani 1 1 d . . . . .
O8 O 0.82730(14) 0.8604(2) 0.87517(12) 0.0241(7) Uani 1 1 d . . . . .
O14 O 0.67514(14) 1.1020(2) 0.85741(12) 0.0234(7) Uani 1 1 d . . . . .
O6 O 0.87156(13) 0.9493(2) 0.70114(12) 0.0240(8) Uani 1 1 d . . . . .
O23 O 0.67809(14) 0.7424(3) 0.23855(13) 0.0307(8) Uani 1 1 d . . . . .
O3 O 0.77470(13) 0.6772(2) 0.82086(12) 0.0211(7) Uani 1 1 d . . . . .
C53 C 0.8088(2) 0.8186(4) 0.13123(19) 0.0335(13) Uani 1 1 d . . . . .
O5 O 0.89628(13) 0.8666(2) 0.77115(13) 0.0240(8) Uani 1 1 d . . . . .
O4 O 0.69903(14) 0.7155(2) 0.88020(13) 0.0269(8) Uani 1 1 d . . . . .
C7 C 0.6080(2) 1.2393(4) 0.71482(19) 0.0273(11) Uani 1 1 d . . . . .
O28 O 0.89206(14) 0.4531(3) 0.24731(14) 0.0305(8) Uani 1 1 d . . . . .
O31 O 0.75029(15) 0.2730(3) 0.18228(14) 0.0328(9) Uani 1 1 d . . . . .
O12 O 0.77951(14) 1.1395(2) 0.82267(13) 0.0238(7) Uani 1 1 d . . . . .
C57 C 0.6178(2) 0.7414(5) 0.0452(2) 0.0402(16) Uani 1 1 d . . . . .
O22 O 0.79182(15) 0.4605(3) 0.13432(13) 0.0315(9) Uani 1 1 d . . . . .
O2 O 0.88532(13) 0.7125(2) 0.83978(12) 0.0221(7) Uani 1 1 d . . . . .
O27 O 0.89093(14) 0.5529(3) 0.31003(13) 0.0307(8) Uani 1 1 d . . . . .
O7 O 0.82572(14) 0.6747(2) 0.73640(12) 0.0244(8) Uani 1 1 d . . . . .
O9 O 0.75594(14) 0.9493(2) 0.88230(12) 0.0248(8) Uani 1 1 d . . . . .
O16 O 0.59336(15) 1.0954(3) 0.67089(14) 0.0309(8) Uani 1 1 d . . . . .
C77 C 0.5974(3) 0.1772(5) 0.1045(2) 0.0447(16) Uani 1 1 d . . . . .
H77 H 0.5656 0.2124 0.0968 0.054 Uiso 1 1 calc R U . . .
C34 C 1.0337(2) 0.5876(4) 0.9024(2) 0.0387(14) Uani 1 1 d . . . . .
H34 H 1.0605 0.5731 0.8846 0.046 Uiso 1 1 calc R U . . .
C30 C 0.9269(3) 0.6726(5) 1.0325(2) 0.0508(17) Uani 1 1 d . . . . .
H30A H 0.9411 0.6171 1.0505 0.076 Uiso 1 1 calc R U . . .
H30B H 0.8953 0.6937 1.0442 0.076 Uiso 1 1 calc R U . . .
H30C H 0.9540 0.7213 1.0378 0.076 Uiso 1 1 calc R U . . .
O18 O 0.64762(15) 0.6952(3) 0.12835(13) 0.0331(9) Uani 1 1 d . . . . .
C12 C 0.6469(3) 1.1966(4) 0.9379(2) 0.0370(14) Uani 1 1 d . . . . .
H12 H 0.6838 1.1879 0.9392 0.044 Uiso 1 1 calc R U . . .
C76 C 0.6469(2) 0.2225(4) 0.1145(2) 0.0381(14) Uani 1 1 d . . . . .
O1 O 0.91266(17) 0.6513(3) 0.98067(14) 0.0405(10) Uani 1 1 d . . . . .
C52 C 0.8103(3) 0.9131(4) 0.1179(2) 0.0421(15) Uani 1 1 d . . . . .
H52 H 0.7781 0.9460 0.1078 0.051 Uiso 1 1 calc R U . . .
C51 C 0.8597(3) 0.9589(5) 0.1197(2) 0.0517(18) Uani 1 1 d . . . . .
H51 H 0.8606 1.0224 0.1113 0.062 Uiso 1 1 calc R U . . .
C5 C 0.5852(3) 1.3874(5) 0.6729(2) 0.0491(17) Uani 1 1 d . . . . .
H5 H 0.5837 1.4529 0.6741 0.059 Uiso 1 1 calc R U . . .
O30 O 0.85543(15) 0.3050(3) 0.16746(14) 0.0336(9) Uani 1 1 d . . . . .
C62 C 0.6062(3) 0.8159(5) 0.0122(2) 0.0503(18) Uani 1 1 d . . . . .
C18 C 0.7679(2) 1.2338(4) 0.8370(2) 0.0350(13) Uani 1 1 d . . . . .
H18A H 0.7437 1.2638 0.8099 0.052 Uiso 1 1 calc R U . . .
H18B H 0.8011 1.2691 0.8448 0.052 Uiso 1 1 calc R U . . .
H18C H 0.7513 1.2314 0.8656 0.052 Uiso 1 1 calc R U . . .
O19 O 0.75414(14) 0.7263(3) 0.17304(12) 0.0282(8) Uani 1 1 d . . . . .
C59 C 0.5525(3) 0.6462(7) -0.0104(3) 0.064(2) Uani 1 1 d . . . . .
H59 H 0.5349 0.5889 -0.0182 0.077 Uiso 1 1 calc R U . . .
O26 O 0.83190(16) 0.2673(3) 0.26905(14) 0.0356(9) Uani 1 1 d . . . . .
C84 C 0.8409(2) 0.2478(4) 0.1305(2) 0.0341(13) Uani 1 1 d . . . . .
C61 C 0.5664(3) 0.8057(7) -0.0317(2) 0.058(2) Uani 1 1 d . . . . .
H61 H 0.5570 0.8565 -0.0531 0.070 Uiso 1 1 calc R U . . .
C14 C 0.5737(4) 1.2362(6) 0.9774(3) 0.065(2) Uani 1 1 d . . . . .
H14 H 0.5613 1.2560 1.0056 0.078 Uiso 1 1 calc R U . . .
C13 C 0.6285(3) 1.2255(5) 0.9805(2) 0.0538(18) Uani 1 1 d . . . . .
H13 H 0.6528 1.2372 1.0101 0.065 Uiso 1 1 calc R U . . .
C9 C 0.6109(2) 1.1944(4) 0.8026(2) 0.0279(12) Uani 1 1 d . . . . .
H9 H 0.5793 1.2296 0.8002 0.033 Uiso 1 1 calc R U . . .
C65 C 0.7555(2) 0.5029(4) 0.1040(2) 0.0299(12) Uani 1 1 d . . . . .
C38 C 0.8394(2) 0.6124(3) 0.88692(18) 0.0223(10) Uani 1 1 d . . . . .
H38 H 0.8439 0.5736 0.9148 0.027 Uiso 1 1 calc R U . . .
C45 C 0.6959(2) 0.6191(4) 0.88234(18) 0.0232(11) Uani 1 1 d . . . . .
C83 C 0.7886(2) 0.2081(4) 0.1160(2) 0.0359(13) Uani 1 1 d . . . . .
H83 H 0.7813 0.1718 0.0872 0.043 Uiso 1 1 calc R U . . .
C4 C 0.5684(3) 1.3408(5) 0.6286(2) 0.0467(16) Uani 1 1 d . . . . .
H4 H 0.5557 1.3751 0.5997 0.056 Uiso 1 1 calc R U . . .
O32 O 0.65453(16) 0.3179(3) 0.11297(17) 0.0441(10) Uani 1 1 d . . . . .
O13 O 0.52036(16) 1.1719(3) 0.84939(18) 0.0486(11) Uani 1 1 d . . . . .
C2 C 0.5900(2) 1.1916(4) 0.66925(19) 0.0270(11) Uani 1 1 d . . . . .
C8 C 0.6327(2) 1.1846(4) 0.76039(19) 0.0254(11) Uani 1 1 d . . . . .
C37 C 0.8857(2) 0.6558(3) 0.87540(18) 0.0220(10) Uani 1 1 d . . . . .
C73 C 0.9971(3) 0.4406(7) 0.3362(3) 0.070(2) Uani 1 1 d . . . . .
H73A H 1.0359 0.4355 0.3415 0.105 Uiso 1 1 calc R U . . .
H73B H 0.9811 0.3796 0.3286 0.105 Uiso 1 1 calc R U . . .
H73C H 0.9868 0.4646 0.3658 0.105 Uiso 1 1 calc R U . . .
C60 C 0.5421(3) 0.7207(8) -0.0422(3) 0.065(2) Uani 1 1 d . . . . .
H60 H 0.5175 0.7130 -0.0721 0.078 Uiso 1 1 calc R U . . .
C40 C 0.7412(2) 0.5700(4) 0.87303(17) 0.0217(10) Uani 1 1 d . . . . .
C39 C 0.7877(2) 0.6238(3) 0.85940(18) 0.0208(10) Uani 1 1 d . . . . .
C63 C 0.6252(5) 0.9776(7) -0.0078(3) 0.096(4) Uani 1 1 d . . . . .
H63A H 0.6290 0.9598 -0.0408 0.144 Uiso 1 1 calc R U . . .
H63B H 0.6511 1.0259 0.0046 0.144 Uiso 1 1 calc R U . . .
H63C H 0.5892 1.0009 -0.0087 0.144 Uiso 1 1 calc R U . . .
C74 C 0.9983(3) 0.6041(5) 0.3052(3) 0.064(2) Uani 1 1 d . . . . .
H74A H 0.9903 0.6239 0.3365 0.096 Uiso 1 1 calc R U . . .
H74B H 0.9810 0.6460 0.2793 0.096 Uiso 1 1 calc R U . . .
H74C H 1.0368 0.6054 0.3070 0.096 Uiso 1 1 calc R U . . .
C43 C 0.6522(2) 0.4732(4) 0.8938(2) 0.0321(13) Uani 1 1 d . . . . .
H43 H 0.6224 0.4408 0.9005 0.039 Uiso 1 1 calc R U . . .
C44 C 0.6520(2) 0.5708(4) 0.89328(18) 0.0260(11) Uani 1 1 d . . . . .
H44 H 0.6224 0.6037 0.9003 0.031 Uiso 1 1 calc R U . . .
C1 C 0.5809(3) 1.0460(5) 0.6250(2) 0.0467(16) Uani 1 1 d . . . . .
H1A H 0.5433 1.0550 0.6103 0.070 Uiso 1 1 calc R U . . .
H1B H 0.5879 0.9800 0.6308 0.070 Uiso 1 1 calc R U . . .
H1C H 0.6030 1.0695 0.6028 0.070 Uiso 1 1 calc R U . . .
C56 C 0.6602(2) 0.7416(4) 0.0930(2) 0.0353(14) Uani 1 1 d . . . . .
C11 C 0.6103(2) 1.1807(4) 0.8938(2) 0.0283(12) Uani 1 1 d . . . . .
C20 C 0.9641(2) 0.8990(4) 0.7237(2) 0.0294(12) Uani 1 1 d . . . . .
C36 C 0.9406(2) 0.6304(3) 0.90459(19) 0.0252(11) Uani 1 1 d . . . . .
C35 C 0.9812(2) 0.6108(4) 0.8780(2) 0.0305(12) Uani 1 1 d . . . . .
H35 H 0.9732 0.6131 0.8434 0.037 Uiso 1 1 calc R U . . .
C3 C 0.5702(2) 1.2434(4) 0.6263(2) 0.0365(14) Uani 1 1 d . . . . .
H3 H 0.5581 1.2127 0.5962 0.044 Uiso 1 1 calc R U . . .
C46 C 0.6560(2) 0.7683(4) 0.8939(2) 0.0393(14) Uani 1 1 d . . . . .
H46A H 0.6225 0.7531 0.8719 0.059 Uiso 1 1 calc R U . . .
H46B H 0.6633 0.8344 0.8917 0.059 Uiso 1 1 calc R U . . .
H46C H 0.6533 0.7529 0.9275 0.059 Uiso 1 1 calc R U . . .
C41 C 0.7407(2) 0.4726(4) 0.8743(2) 0.0305(12) Uani 1 1 d . . . . .
H41 H 0.7706 0.4392 0.8683 0.037 Uiso 1 1 calc R U . . .
O17 O 0.6348(2) 0.8966(4) 0.02452(18) 0.0680(16) Uani 1 1 d . . . . .
C70 C 0.9152(2) 0.5036(4) 0.2825(2) 0.0303(12) Uani 1 1 d . . . . .
C25 C 0.8154(2) 0.9024(4) 0.95743(19) 0.0286(12) Uani 1 1 d . . . . .
C82 C 0.7477(2) 0.2204(4) 0.1426(2) 0.0335(13) Uani 1 1 d . . . . .
C55 C 0.7108(2) 0.7847(4) 0.0943(2) 0.0365(14) Uani 1 1 d . . . . .
H55 H 0.7148 0.8226 0.0675 0.044 Uiso 1 1 calc R U . . .
C10 C 0.6338(2) 1.1541(4) 0.84928(19) 0.0256(11) Uani 1 1 d . . . . .
C67 C 0.7594(2) 0.4997(4) 0.0490(2) 0.0334(13) Uani 1 1 d . . . . .
C42 C 0.6962(2) 0.4240(4) 0.8843(2) 0.0349(13) Uani 1 1 d . . . . .
H42 H 0.6962 0.3584 0.8846 0.042 Uiso 1 1 calc R U . . .
C31 C 0.9530(2) 0.6290(4) 0.9566(2) 0.0325(13) Uani 1 1 d . . . . .
C58 C 0.5895(2) 0.6577(5) 0.0334(2) 0.0450(16) Uani 1 1 d . . . . .
H58 H 0.5959 0.6078 0.0558 0.054 Uiso 1 1 calc R U . . .
C17 C 0.4635(3) 1.1678(6) 0.8486(4) 0.069(2) Uani 1 1 d . . . . .
H17A H 0.4570 1.1287 0.8754 0.104 Uiso 1 1 calc R U . . .
H17B H 0.4452 1.1419 0.8175 0.104 Uiso 1 1 calc R U . . .
H17C H 0.4501 1.2302 0.8525 0.104 Uiso 1 1 calc R U . . .
C16 C 0.5546(3) 1.1916(4) 0.8922(2) 0.0387(15) Uani 1 1 d . . . . .
C68 C 0.7385(3) 0.5902(5) 0.0223(2) 0.0488(17) Uani 1 1 d . . . . .
H68A H 0.7609 0.6421 0.0365 0.073 Uiso 1 1 calc R U . . .
H68B H 0.7018 0.6011 0.0260 0.073 Uiso 1 1 calc R U . . .
H68C H 0.7397 0.5848 -0.0124 0.073 Uiso 1 1 calc R U . . .
C92 C 0.8477(3) 0.1726(5) 0.2566(3) 0.0476(16) Uani 1 1 d . . . . .
H92A H 0.8172 0.1413 0.2367 0.071 Uiso 1 1 calc R U . . .
H92B H 0.8599 0.1375 0.2867 0.071 Uiso 1 1 calc R U . . .
H92C H 0.8766 0.1767 0.2384 0.071 Uiso 1 1 calc R U . . .
C21 C 0.9671(2) 0.9272(5) 0.6706(2) 0.0410(15) Uani 1 1 d . . . . .
H21A H 0.9433 0.8878 0.6475 0.061 Uiso 1 1 calc R U . . .
H21B H 1.0037 0.9198 0.6657 0.061 Uiso 1 1 calc R U . . .
H21C H 0.9563 0.9919 0.6652 0.061 Uiso 1 1 calc R U . . .
C80 C 0.6908(3) 0.0735(5) 0.1287(2) 0.0428(15) Uani 1 1 d . . . . .
H80 H 0.7224 0.0380 0.1370 0.051 Uiso 1 1 calc R U . . .
C23 C 0.9836(2) 0.7978(4) 0.7333(3) 0.0418(15) Uani 1 1 d . . . . .
H23A H 0.9815 0.7803 0.7667 0.063 Uiso 1 1 calc R U . . .
H23B H 1.0205 0.7929 0.7290 0.063 Uiso 1 1 calc R U . . .
H23C H 0.9612 0.7565 0.7102 0.063 Uiso 1 1 calc R U . . .
C26 C 0.7924(4) 0.9876(5) 0.9795(2) 0.074(3) Uani 1 1 d . . . . .
H26A H 0.7538 0.9889 0.9685 0.111 Uiso 1 1 calc R U . . .
H26B H 0.8079 1.0439 0.9687 0.111 Uiso 1 1 calc R U . . .
H26C H 0.8011 0.9839 1.0151 0.111 Uiso 1 1 calc R U . . .
C71 C 0.9776(2) 0.5062(5) 0.2938(3) 0.0443(16) Uani 1 1 d . . . . .
C29 C 0.8452(3) 0.5814(4) 0.7493(2) 0.0358(14) Uani 1 1 d . . . . .
H29A H 0.8808 0.5847 0.7698 0.054 Uiso 1 1 calc R U . . .
H29B H 0.8468 0.5467 0.7195 0.054 Uiso 1 1 calc R U . . .
H29C H 0.8211 0.5502 0.7673 0.054 Uiso 1 1 calc R U . . .
C72 C 0.9999(3) 0.4696(5) 0.2479(3) 0.0554(19) Uani 1 1 d . . . . .
H72A H 0.9882 0.5108 0.2200 0.083 Uiso 1 1 calc R U . . .
H72B H 0.9865 0.4071 0.2395 0.083 Uiso 1 1 calc R U . . .
H72C H 1.0389 0.4684 0.2559 0.083 Uiso 1 1 calc R U . . .
C33 C 1.0446(2) 0.5869(4) 0.9537(2) 0.0408(15) Uani 1 1 d . . . . .
H33 H 1.0794 0.5717 0.9704 0.049 Uiso 1 1 calc R U . . .
C32 C 1.0061(2) 0.6077(4) 0.9811(2) 0.0402(14) Uani 1 1 d . . . . .
H32 H 1.0150 0.6078 1.0157 0.048 Uiso 1 1 calc R U . . .
C28 C 0.7928(3) 0.8135(5) 0.9760(2) 0.0433(15) Uani 1 1 d . . . . .
H28A H 0.8038 0.8099 1.0115 0.065 Uiso 1 1 calc R U . . .
H28B H 0.8064 0.7597 0.9611 0.065 Uiso 1 1 calc R U . . .
H28C H 0.7539 0.8146 0.9671 0.065 Uiso 1 1 calc R U . . .
C79 C 0.6406(3) 0.0269(5) 0.1181(3) 0.0482(16) Uani 1 1 d . . . . .
H79 H 0.6385 -0.0384 0.1195 0.058 Uiso 1 1 calc R U . . .
C54 C 0.7551(2) 0.7742(4) 0.1331(2) 0.0314(12) Uani 1 1 d . . . . .
C81 C 0.6947(2) 0.1690(4) 0.1271(2) 0.0350(13) Uani 1 1 d . . . . .
O21 O 0.71563(15) 0.5440(3) 0.11594(13) 0.0302(8) Uani 1 1 d . . . . .
O20 O 0.85406(16) 0.6753(3) 0.15303(16) 0.0415(10) Uani 1 1 d . . . . .
O29 O 0.82795(18) 0.2325(3) 0.02420(15) 0.0466(11) Uani 1 1 d . . . . .
C48 C 0.8576(2) 0.7690(4) 0.1442(2) 0.0350(13) Uani 1 1 d . . . . .
C85 C 0.8839(2) 0.2166(4) 0.1033(2) 0.0366(13) Uani 1 1 d . . . . .
C86 C 0.9350(3) 0.1971(4) 0.1319(2) 0.0404(14) Uani 1 1 d . . . . .
H86 H 0.9409 0.2058 0.1662 0.049 Uiso 1 1 calc R U . . .
C90 C 0.8767(3) 0.2072(4) 0.0520(2) 0.0410(14) Uani 1 1 d . . . . .
C49 C 0.9067(3) 0.8161(5) 0.1457(2) 0.0451(16) Uani 1 1 d . . . . .
H49 H 0.9393 0.7837 0.1549 0.054 Uiso 1 1 calc R U . . .
C47 C 0.9032(3) 0.6230(5) 0.1648(3) 0.0526(18) Uani 1 1 d . . . . .
H47A H 0.9229 0.6294 0.1383 0.079 Uiso 1 1 calc R U . . .
H47B H 0.8950 0.5577 0.1689 0.079 Uiso 1 1 calc R U . . .
H47C H 0.9248 0.6465 0.1952 0.079 Uiso 1 1 calc R U . . .
C50 C 0.9071(3) 0.9095(5) 0.1339(2) 0.0512(18) Uani 1 1 d . . . . .
H50 H 0.9401 0.9401 0.1355 0.061 Uiso 1 1 calc R U . . .
C64 C 0.6718(3) 0.8381(4) 0.2226(2) 0.0430(15) Uani 1 1 d . . . . .
H64A H 0.7068 0.8647 0.2219 0.065 Uiso 1 1 calc R U . . .
H64B H 0.6549 0.8733 0.2453 0.065 Uiso 1 1 calc R U . . .
H64C H 0.6496 0.8408 0.1899 0.065 Uiso 1 1 calc R U . . .
C87 C 0.9779(3) 0.1645(5) 0.1101(3) 0.0483(17) Uani 1 1 d . . . . .
H87 H 1.0115 0.1511 0.1300 0.058 Uiso 1 1 calc R U . . .
C89 C 0.9196(3) 0.1744(5) 0.0308(3) 0.0512(18) Uani 1 1 d . . . . .
H89 H 0.9143 0.1671 -0.0036 0.061 Uiso 1 1 calc R U . . .
C88 C 0.9699(3) 0.1527(5) 0.0598(3) 0.0536(19) Uani 1 1 d . . . . .
H88 H 0.9978 0.1304 0.0451 0.064 Uiso 1 1 calc R U . . .
C91 C 0.8251(3) 0.2528(6) -0.0273(2) 0.0557(19) Uani 1 1 d . . . . .
H91A H 0.8530 0.2970 -0.0307 0.083 Uiso 1 1 calc R U . . .
H91B H 0.7902 0.2793 -0.0411 0.083 Uiso 1 1 calc R U . . .
H91C H 0.8301 0.1957 -0.0447 0.083 Uiso 1 1 calc R U . . .
C22 C 0.9982(2) 0.9666(5) 0.7603(2) 0.0396(14) Uani 1 1 d . . . . .
H22A H 0.9848 1.0297 0.7539 0.059 Uiso 1 1 calc R U . . .
H22B H 1.0353 0.9638 0.7564 0.059 Uiso 1 1 calc R U . . .
H22C H 0.9961 0.9490 0.7937 0.059 Uiso 1 1 calc R U . . .
C27 C 0.8772(3) 0.9006(5) 0.9733(2) 0.0442(16) Uani 1 1 d . . . . .
H27A H 0.8921 0.9567 0.9618 0.066 Uiso 1 1 calc R U . . .
H27B H 0.8913 0.8464 0.9591 0.066 Uiso 1 1 calc R U . . .
H27C H 0.8870 0.8975 1.0090 0.066 Uiso 1 1 calc R U . . .
C6 C 0.6045(3) 1.3358(4) 0.7157(2) 0.0377(14) Uani 1 1 d . . . . .
H6 H 0.6153 1.3673 0.7458 0.045 Uiso 1 1 calc R U . . .
C66 C 0.7225(3) 0.4173(5) 0.0256(2) 0.0494(17) Uani 1 1 d . . . . .
H66A H 0.7244 0.4112 -0.0089 0.074 Uiso 1 1 calc R U . . .
H66B H 0.6858 0.4298 0.0286 0.074 Uiso 1 1 calc R U . . .
H66C H 0.7346 0.3598 0.0428 0.074 Uiso 1 1 calc R U . . .
C78 C 0.5946(3) 0.0809(5) 0.1057(2) 0.0467(16) Uani 1 1 d . . . . .
H78 H 0.5609 0.0515 0.0979 0.056 Uiso 1 1 calc R U . . .
C15 C 0.5367(3) 1.2193(5) 0.9352(3) 0.0524(18) Uani 1 1 d . . . . .
H15 H 0.4998 1.2260 0.9349 0.063 Uiso 1 1 calc R U . . .
C75 C 0.6080(3) 0.3762(6) 0.1022(3) 0.066(2) Uani 1 1 d . . . . .
H75A H 0.5872 0.3604 0.0699 0.099 Uiso 1 1 calc R U . . .
H75B H 0.6190 0.4410 0.1024 0.099 Uiso 1 1 calc R U . . .
H75C H 0.5862 0.3668 0.1269 0.099 Uiso 1 1 calc R U . . .
Dy3 Dy 0.69793(2) 0.60106(2) 0.19113(2) 0.02369(7) Uani 1 1 d . . . . .
C69 C 0.8164(3) 0.4795(6) 0.0433(2) 0.0503(17) Uani 1 1 d . . . . .
H69A H 0.8396 0.5304 0.0573 0.075 Uiso 1 1 calc R U . . .
H69B H 0.8174 0.4731 0.0086 0.075 Uiso 1 1 calc R U . . .
H69C H 0.8286 0.4220 0.0604 0.075 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy2 O9 2.295(3) . ?
Dy2 O6 2.311(3) 2_656 ?
Dy2 O11 2.353(3) . ?
Dy2 O14 2.367(3) . ?
Dy2 O15 2.379(3) . ?
Dy2 O11 2.382(3) 2_656 ?
Dy2 O10 2.382(3) . ?
Dy2 O12 2.479(3) . ?
Dy2 Dy2 3.7444(7) 2_656 ?
Dy2 Dy1 3.8349(6) . ?
Dy2 Dy1 3.8390(6) 2_656 ?
Dy1 O5 2.315(3) . ?
Dy1 O8 2.331(3) . ?
Dy1 O2 2.351(3) . ?
Dy1 O3 2.364(3) . ?
Dy1 O10 2.367(3) 2_656 ?
Dy1 O10 2.371(3) . ?
Dy1 O11 2.372(3) . ?
Dy1 O7 2.489(3) . ?
Dy1 Dy1 3.7548(7) 2_656 ?
Dy1 Dy2 3.8390(6) 2_656 ?
Dy4 O22 2.279(4) . ?
Dy4 O28 2.303(4) . ?
Dy4 O25 2.348(3) 2_655 ?
Dy4 O31 2.369(4) . ?
Dy4 O25 2.389(3) . ?
Dy4 O30 2.397(4) . ?
Dy4 O24 2.406(4) . ?
Dy4 O26 2.466(4) . ?
Dy4 Dy4 3.7308(7) 2_655 ?
Dy4 Dy3 3.8433(6) 2_655 ?
Dy4 Dy3 3.8595(6) . ?
O11 Dy2 2.382(3) 2_656 ?
O10 Dy1 2.367(3) 2_656 ?
C19 O6 1.251(6) . ?
C19 O5 1.266(6) . ?
C19 C20 1.530(7) . ?
O24 Dy3 2.342(3) 2_655 ?
O24 Dy3 2.379(3) . ?
O15 C8 1.285(6) . ?
C24 O9 1.259(6) . ?
C24 O8 1.269(6) . ?
C24 C25 1.528(7) . ?
O25 Dy4 2.348(3) 2_655 ?
O25 Dy3 2.373(4) . ?
O14 C10 1.260(6) . ?
O6 Dy2 2.311(3) 2_656 ?
O23 C64 1.426(7) . ?
O23 Dy3 2.492(4) . ?
O3 C39 1.288(6) . ?
C53 C52 1.391(8) . ?
C53 C48 1.398(8) . ?
C53 C54 1.499(8) . ?
O4 C45 1.372(6) . ?
O4 C46 1.424(6) . ?
C7 C6 1.372(8) . ?
C7 C2 1.413(7) . ?
C7 C8 1.497(7) . ?
O28 C70 1.249(7) . ?
O31 C82 1.308(7) . ?
O12 C18 1.440(6) . ?
C57 C62 1.383(9) . ?
C57 C58 1.389(10) . ?
C57 C56 1.519(8) . ?
O22 C65 1.260(6) . ?
O2 C37 1.262(6) . ?
O27 C70 1.270(7) . ?
O27 Dy3 2.330(4) 2_655 ?
O7 C29 1.432(6) . ?
O16 C2 1.368(6) . ?
O16 C1 1.420(7) . ?
C77 C78 1.368(9) . ?
C77 C76 1.381(9) . ?
C34 C33 1.378(9) . ?
C34 C35 1.396(8) . ?
C30 O1 1.427(7) . ?
O18 C56 1.261(7) . ?
O18 Dy3 2.342(4) . ?
C12 C11 1.384(8) . ?
C12 C13 1.398(8) . ?
C76 O32 1.369(7) . ?
C76 C81 1.405(8) . ?
O1 C31 1.351(7) . ?
C52 C51 1.395(10) . ?
C51 C50 1.371(10) . ?
C5 C4 1.373(9) . ?
C5 C6 1.388(8) . ?
O30 C84 1.292(7) . ?
C62 O17 1.359(9) . ?
C62 C61 1.413(10) . ?
O19 C54 1.293(6) . ?
O19 Dy3 2.382(4) . ?
C59 C60 1.360(12) . ?
C59 C58 1.378(9) . ?
O26 C92 1.461(7) . ?
C84 C83 1.415(8) . ?
C84 C85 1.495(8) . ?
C61 C60 1.358(12) . ?
C14 C15 1.354(11) . ?
C14 C13 1.373(11) . ?
C9 C8 1.379(7) . ?
C9 C10 1.416(7) . ?
C65 O21 1.256(6) . ?
C65 C67 1.529(7) . ?
C38 C39 1.378(7) . ?
C38 C37 1.408(7) . ?
C45 C44 1.381(7) . ?
C45 C40 1.401(7) . ?
C83 C82 1.382(8) . ?
C4 C3 1.384(9) . ?
O32 C75 1.415(8) . ?
O13 C16 1.341(8) . ?
O13 C17 1.427(7) . ?
C2 C3 1.393(8) . ?
C37 C36 1.496(7) . ?
C73 C71 1.494(10) . ?
C40 C41 1.384(7) . ?
C40 C39 1.501(7) . ?
C63 O17 1.441(9) . ?
C74 C71 1.495(9) . ?
C43 C42 1.376(8) . ?
C43 C44 1.384(8) . ?
C56 C55 1.404(9) . ?
C11 C16 1.402(8) . ?
C11 C10 1.502(7) . ?
C20 C21 1.523(8) . ?
C20 C23 1.524(8) . ?
C20 C22 1.525(8) . ?
C36 C35 1.394(8) . ?
C36 C31 1.396(8) . ?
C41 C42 1.386(8) . ?
C70 C71 1.539(8) . ?
C25 C28 1.512(8) . ?
C25 C26 1.515(8) . ?
C25 C27 1.528(8) . ?
C82 C81 1.505(8) . ?
C55 C54 1.389(8) . ?
C67 C69 1.498(8) . ?
C67 C68 1.520(8) . ?
C67 C66 1.550(9) . ?
C31 C32 1.404(8) . ?
C16 C15 1.395(9) . ?
C80 C81 1.361(9) . ?
C80 C79 1.404(9) . ?
C71 C72 1.563(10) . ?
C33 C32 1.368(9) . ?
C79 C78 1.373(10) . ?
O21 Dy3 2.335(4) . ?
O20 C48 1.357(7) . ?
O20 C47 1.423(7) . ?
O29 C90 1.358(8) . ?
O29 C91 1.427(7) . ?
C48 C49 1.398(8) . ?
C85 C90 1.387(9) . ?
C85 C86 1.395(9) . ?
C86 C87 1.408(9) . ?
C90 C89 1.400(9) . ?
C49 C50 1.364(10) . ?
C87 C88 1.364(10) . ?
C89 C88 1.390(10) . ?
Dy3 O27 2.330(4) 2_655 ?
Dy3 O24 2.342(3) 2_655 ?
Dy3 Dy3 3.7333(7) 2_655 ?
Dy3 Dy4 3.8433(6) 2_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O9 Dy2 O6 100.93(12) . 2_656 ?
O9 Dy2 O11 85.92(11) . . ?
O6 Dy2 O11 143.36(11) 2_656 . ?
O9 Dy2 O14 78.70(12) . . ?
O6 Dy2 O14 73.87(12) 2_656 . ?
O11 Dy2 O14 142.33(11) . . ?
O9 Dy2 O15 147.14(12) . . ?
O6 Dy2 O15 84.76(12) 2_656 . ?
O11 Dy2 O15 108.80(11) . . ?
O14 Dy2 O15 71.82(11) . . ?
O9 Dy2 O11 144.44(11) . 2_656 ?
O6 Dy2 O11 83.97(11) 2_656 2_656 ?
O11 Dy2 O11 71.04(12) . 2_656 ?
O14 Dy2 O11 135.43(11) . 2_656 ?
O15 Dy2 O11 67.98(11) . 2_656 ?
O9 Dy2 O10 77.50(12) . . ?
O6 Dy2 O10 77.00(11) 2_656 . ?
O11 Dy2 O10 69.38(11) . . ?
O14 Dy2 O10 137.73(11) . . ?
O15 Dy2 O10 134.85(11) . . ?
O11 Dy2 O10 69.27(11) 2_656 . ?
O9 Dy2 O12 86.31(12) . . ?
O6 Dy2 O12 147.53(11) 2_656 . ?
O11 Dy2 O12 68.10(11) . . ?
O14 Dy2 O12 76.70(11) . . ?
O15 Dy2 O12 73.22(12) . . ?
O11 Dy2 O12 108.41(11) 2_656 . ?
O10 Dy2 O12 135.29(11) . . ?
O9 Dy2 Dy2 123.76(9) . 2_656 ?
O6 Dy2 Dy2 121.32(8) 2_656 2_656 ?
O11 Dy2 Dy2 38.00(8) . 2_656 ?
O14 Dy2 Dy2 143.95(8) . 2_656 ?
O15 Dy2 Dy2 77.10(8) . 2_656 ?
O11 Dy2 Dy2 37.46(7) 2_656 2_656 ?
O10 Dy2 Dy2 77.95(8) . 2_656 ?
O12 Dy2 Dy2 77.22(8) . 2_656 ?
O9 Dy2 Dy1 69.67(8) . . ?
O6 Dy2 Dy1 113.07(9) 2_656 . ?
O11 Dy2 Dy1 35.91(8) . . ?
O14 Dy2 Dy1 148.33(8) . . ?
O15 Dy2 Dy1 137.80(8) . . ?
O11 Dy2 Dy1 75.98(8) 2_656 . ?
O10 Dy2 Dy1 36.12(7) . . ?
O12 Dy2 Dy1 99.17(8) . . ?
Dy2 Dy2 Dy1 60.849(8) 2_656 . ?
O9 Dy2 Dy1 113.29(9) . 2_656 ?
O6 Dy2 Dy1 68.02(8) 2_656 2_656 ?
O11 Dy2 Dy1 76.17(8) . 2_656 ?
O14 Dy2 Dy1 141.49(8) . 2_656 ?
O15 Dy2 Dy1 98.93(8) . 2_656 ?
O11 Dy2 Dy1 36.06(8) 2_656 2_656 ?
O10 Dy2 Dy1 35.93(7) . 2_656 ?
O12 Dy2 Dy1 137.82(8) . 2_656 ?
Dy2 Dy2 Dy1 60.740(10) 2_656 2_656 ?
Dy1 Dy2 Dy1 58.587(11) . 2_656 ?
O5 Dy1 O8 102.17(12) . . ?
O5 Dy1 O2 77.84(12) . . ?
O8 Dy1 O2 74.47(12) . . ?
O5 Dy1 O3 146.18(12) . . ?
O8 Dy1 O3 84.37(12) . . ?
O2 Dy1 O3 72.01(11) . . ?
O5 Dy1 O10 86.15(11) . 2_656 ?
O8 Dy1 O10 144.29(11) . 2_656 ?
O2 Dy1 O10 140.96(11) . 2_656 ?
O3 Dy1 O10 107.92(11) . 2_656 ?
O5 Dy1 O10 144.11(12) . . ?
O8 Dy1 O10 83.33(11) . . ?
O2 Dy1 O10 136.70(11) . . ?
O3 Dy1 O10 69.15(11) . . ?
O10 Dy1 O10 70.96(13) 2_656 . ?
O5 Dy1 O11 77.14(11) . . ?
O8 Dy1 O11 78.36(11) . . ?
O2 Dy1 O11 137.85(11) . . ?
O3 Dy1 O11 136.35(11) . . ?
O10 Dy1 O11 69.67(11) 2_656 . ?
O10 Dy1 O11 69.22(11) . . ?
O5 Dy1 O7 86.23(12) . . ?
O8 Dy1 O7 146.62(11) . . ?
O2 Dy1 O7 75.94(11) . . ?
O3 Dy1 O7 72.04(11) . . ?
O10 Dy1 O7 67.60(11) 2_656 . ?
O10 Dy1 O7 108.69(11) . . ?
O11 Dy1 O7 134.90(11) . . ?
O5 Dy1 Dy1 123.55(8) . 2_656 ?
O8 Dy1 Dy1 120.83(8) . 2_656 ?
O2 Dy1 Dy1 144.22(8) . 2_656 ?
O3 Dy1 Dy1 77.40(8) . 2_656 ?
O10 Dy1 Dy1 37.63(7) 2_656 2_656 ?
O10 Dy1 Dy1 37.55(8) . 2_656 ?
O11 Dy1 Dy1 77.78(7) . 2_656 ?
O7 Dy1 Dy1 77.34(8) . 2_656 ?
O5 Dy1 Dy2 112.57(9) . . ?
O8 Dy1 Dy2 68.53(8) . . ?
O2 Dy1 Dy2 142.86(8) . . ?
O3 Dy1 Dy2 100.77(8) . . ?
O10 Dy1 Dy2 76.17(8) 2_656 . ?
O10 Dy1 Dy2 36.30(8) . . ?
O11 Dy1 Dy2 35.57(7) . . ?
O7 Dy1 Dy2 137.90(8) . . ?
Dy1 Dy1 Dy2 60.760(10) 2_656 . ?
O5 Dy1 Dy2 69.39(8) . 2_656 ?
O8 Dy1 Dy2 114.56(9) . 2_656 ?
O2 Dy1 Dy2 147.11(8) . 2_656 ?
O3 Dy1 Dy2 138.02(8) . 2_656 ?
O10 Dy1 Dy2 36.18(8) 2_656 2_656 ?
O10 Dy1 Dy2 76.05(8) . 2_656 ?
O11 Dy1 Dy2 36.22(8) . 2_656 ?
O7 Dy1 Dy2 98.68(8) . 2_656 ?
Dy1 Dy1 Dy2 60.652(8) 2_656 2_656 ?
Dy2 Dy1 Dy2 58.410(11) . 2_656 ?
O22 Dy4 O28 103.08(13) . . ?
O22 Dy4 O25 142.15(13) . 2_655 ?
O28 Dy4 O25 83.75(12) . 2_655 ?
O22 Dy4 O31 88.02(14) . . ?
O28 Dy4 O31 145.51(13) . . ?
O25 Dy4 O31 107.39(12) 2_655 . ?
O22 Dy4 O25 83.86(12) . . ?
O28 Dy4 O25 144.51(13) . . ?
O25 Dy4 O25 71.08(14) 2_655 . ?
O31 Dy4 O25 68.26(13) . . ?
O22 Dy4 O30 72.65(13) . . ?
O28 Dy4 O30 80.63(13) . . ?
O25 Dy4 O30 144.69(12) 2_655 . ?
O31 Dy4 O30 71.61(13) . . ?
O25 Dy4 O30 133.76(12) . . ?
O22 Dy4 O24 76.23(12) . . ?
O28 Dy4 O24 78.78(12) . . ?
O25 Dy4 O24 68.60(12) 2_655 . ?
O31 Dy4 O24 135.70(12) . . ?
O25 Dy4 O24 69.05(12) . . ?
O30 Dy4 O24 137.34(12) . . ?
O22 Dy4 O26 146.84(13) . . ?
O28 Dy4 O26 82.70(13) . . ?
O25 Dy4 O26 70.45(12) 2_655 . ?
O31 Dy4 O26 71.31(14) . . ?
O25 Dy4 O26 110.48(12) . . ?
O30 Dy4 O26 76.26(13) . . ?
O24 Dy4 O26 136.44(12) . . ?
O22 Dy4 Dy4 121.38(9) . 2_655 ?
O28 Dy4 Dy4 122.16(9) . 2_655 ?
O25 Dy4 Dy4 38.42(8) 2_655 2_655 ?
O31 Dy4 Dy4 75.42(9) . 2_655 ?
O25 Dy4 Dy4 37.64(8) . 2_655 ?
O30 Dy4 Dy4 143.64(10) . 2_655 ?
O24 Dy4 Dy4 78.19(8) . 2_655 ?
O26 Dy4 Dy4 79.07(9) . 2_655 ?
O22 Dy4 Dy3 111.57(10) . 2_655 ?
O28 Dy4 Dy3 69.46(9) . 2_655 ?
O25 Dy4 Dy3 35.71(9) 2_655 2_655 ?
O31 Dy4 Dy3 136.60(9) . 2_655 ?
O25 Dy4 Dy3 75.59(8) . 2_655 ?
O30 Dy4 Dy3 150.04(9) . 2_655 ?
O24 Dy4 Dy3 35.39(8) . 2_655 ?
O26 Dy4 Dy3 101.09(9) . 2_655 ?
Dy4 Dy4 Dy3 61.247(9) 2_655 2_655 ?
O22 Dy4 Dy3 67.67(9) . . ?
O28 Dy4 Dy3 114.75(10) . . ?
O25 Dy4 Dy3 75.62(9) 2_655 . ?
O31 Dy4 Dy3 99.70(9) . . ?
O25 Dy4 Dy3 35.71(9) . . ?
O30 Dy4 Dy3 139.67(9) . . ?
O24 Dy4 Dy3 36.01(8) . . ?
O26 Dy4 Dy3 139.74(9) . . ?
Dy4 Dy4 Dy3 60.813(10) 2_655 . ?
Dy3 Dy4 Dy3 57.981(11) 2_655 . ?
Dy2 O11 Dy1 108.51(12) . . ?
Dy2 O11 Dy2 104.54(12) . 2_656 ?
Dy1 O11 Dy2 107.72(12) . 2_656 ?
Dy1 O10 Dy1 104.82(12) 2_656 . ?
Dy1 O10 Dy2 107.88(12) 2_656 . ?
Dy1 O10 Dy2 107.58(12) . . ?
O6 C19 O5 124.8(4) . . ?
O6 C19 C20 118.6(4) . . ?
O5 C19 C20 116.6(4) . . ?
Dy3 O24 Dy3 104.52(13) 2_655 . ?
Dy3 O24 Dy4 108.08(14) 2_655 . ?
Dy3 O24 Dy4 107.51(13) . . ?
C8 O15 Dy2 132.0(3) . . ?
O9 C24 O8 124.0(4) . . ?
O9 C24 C25 117.7(4) . . ?
O8 C24 C25 118.3(4) . . ?
Dy4 O25 Dy3 109.02(14) 2_655 . ?
Dy4 O25 Dy4 103.94(13) 2_655 . ?
Dy3 O25 Dy4 108.31(14) . . ?
C24 O8 Dy1 136.6(3) . . ?
C10 O14 Dy2 132.6(3) . . ?
C19 O6 Dy2 137.5(3) . 2_656 ?
C64 O23 Dy3 128.9(3) . . ?
C39 O3 Dy1 132.1(3) . . ?
C52 C53 C48 118.9(6) . . ?
C52 C53 C54 119.0(6) . . ?
C48 C53 C54 122.0(5) . . ?
C19 O5 Dy1 133.3(3) . . ?
C45 O4 C46 117.4(4) . . ?
C6 C7 C2 118.9(5) . . ?
C6 C7 C8 121.3(5) . . ?
C2 C7 C8 119.8(5) . . ?
C70 O28 Dy4 138.2(3) . . ?
C82 O31 Dy4 132.5(3) . . ?
C18 O12 Dy2 127.9(3) . . ?
C62 C57 C58 118.0(6) . . ?
C62 C57 C56 125.7(7) . . ?
C58 C57 C56 116.3(6) . . ?
C65 O22 Dy4 138.7(3) . . ?
C37 O2 Dy1 133.5(3) . . ?
C70 O27 Dy3 136.4(3) . 2_655 ?
C29 O7 Dy1 128.2(3) . . ?
C24 O9 Dy2 136.4(3) . . ?
C2 O16 C1 117.5(4) . . ?
C78 C77 C76 120.5(6) . . ?
C33 C34 C35 118.1(6) . . ?
C56 O18 Dy3 132.8(3) . . ?
C11 C12 C13 120.3(6) . . ?
O32 C76 C77 125.5(6) . . ?
O32 C76 C81 115.1(5) . . ?
C77 C76 C81 119.4(6) . . ?
C31 O1 C30 118.0(5) . . ?
C53 C52 C51 120.7(6) . . ?
C50 C51 C52 119.2(6) . . ?
C4 C5 C6 119.2(6) . . ?
C84 O30 Dy4 133.0(3) . . ?
O17 C62 C57 116.7(6) . . ?
O17 C62 C61 123.3(7) . . ?
C57 C62 C61 120.1(8) . . ?
C54 O19 Dy3 132.8(3) . . ?
C60 C59 C58 118.5(8) . . ?
C92 O26 Dy4 129.0(3) . . ?
O30 C84 C83 125.1(5) . . ?
O30 C84 C85 117.1(5) . . ?
C83 C84 C85 117.7(5) . . ?
C60 C61 C62 119.0(7) . . ?
C15 C14 C13 123.0(6) . . ?
C14 C13 C12 118.2(7) . . ?
C8 C9 C10 123.9(5) . . ?
O21 C65 O22 124.2(5) . . ?
O21 C65 C67 118.6(5) . . ?
O22 C65 C67 117.1(5) . . ?
C39 C38 C37 124.0(5) . . ?
O4 C45 C44 124.0(5) . . ?
O4 C45 C40 115.6(4) . . ?
C44 C45 C40 120.4(5) . . ?
C82 C83 C84 123.2(6) . . ?
C5 C4 C3 120.9(6) . . ?
C76 O32 C75 118.0(5) . . ?
C16 O13 C17 119.3(6) . . ?
O16 C2 C3 124.3(5) . . ?
O16 C2 C7 116.2(5) . . ?
C3 C2 C7 119.4(5) . . ?
O15 C8 C9 125.4(5) . . ?
O15 C8 C7 116.1(4) . . ?
C9 C8 C7 118.5(5) . . ?
O2 C37 C38 124.8(5) . . ?
O2 C37 C36 115.7(4) . . ?
C38 C37 C36 119.5(4) . . ?
C61 C60 C59 122.2(7) . . ?
C41 C40 C45 118.7(5) . . ?
C41 C40 C39 121.7(5) . . ?
C45 C40 C39 119.5(4) . . ?
O3 C39 C38 125.2(4) . . ?
O3 C39 C40 114.8(4) . . ?
C38 C39 C40 120.0(4) . . ?
C42 C43 C44 120.6(5) . . ?
C45 C44 C43 119.8(5) . . ?
O18 C56 C55 124.8(5) . . ?
O18 C56 C57 114.8(5) . . ?
C55 C56 C57 120.1(5) . . ?
C12 C11 C16 119.8(5) . . ?
C12 C11 C10 116.8(5) . . ?
C16 C11 C10 123.5(5) . . ?
C21 C20 C23 109.8(5) . . ?
C21 C20 C22 109.6(5) . . ?
C23 C20 C22 111.0(5) . . ?
C21 C20 C19 111.0(4) . . ?
C23 C20 C19 108.6(4) . . ?
C22 C20 C19 106.9(4) . . ?
C35 C36 C31 119.4(5) . . ?
C35 C36 C37 117.5(5) . . ?
C31 C36 C37 123.1(5) . . ?
C36 C35 C34 121.1(6) . . ?
C4 C3 C2 119.9(5) . . ?
C40 C41 C42 121.0(5) . . ?
C62 O17 C63 120.2(7) . . ?
O28 C70 O27 124.7(5) . . ?
O28 C70 C71 118.1(5) . . ?
O27 C70 C71 117.2(5) . . ?
C28 C25 C26 109.5(6) . . ?
C28 C25 C24 108.2(4) . . ?
C26 C25 C24 109.6(5) . . ?
C28 C25 C27 108.6(5) . . ?
C26 C25 C27 110.2(6) . . ?
C24 C25 C27 110.8(4) . . ?
O31 C82 C83 126.0(5) . . ?
O31 C82 C81 114.1(5) . . ?
C83 C82 C81 119.9(5) . . ?
C54 C55 C56 124.0(5) . . ?
O14 C10 C9 124.8(5) . . ?
O14 C10 C11 116.5(5) . . ?
C9 C10 C11 118.5(5) . . ?
C69 C67 C68 111.0(5) . . ?
C69 C67 C65 110.8(5) . . ?
C68 C67 C65 111.5(5) . . ?
C69 C67 C66 108.6(5) . . ?
C68 C67 C66 108.5(5) . . ?
C65 C67 C66 106.3(5) . . ?
C43 C42 C41 119.6(5) . . ?
O1 C31 C36 117.1(5) . . ?
O1 C31 C32 123.3(5) . . ?
C36 C31 C32 119.5(5) . . ?
C59 C58 C57 122.0(7) . . ?
O13 C16 C15 122.6(6) . . ?
O13 C16 C11 118.0(5) . . ?
C15 C16 C11 119.4(7) . . ?
C81 C80 C79 122.0(6) . . ?
C73 C71 C74 111.7(6) . . ?
C73 C71 C70 107.9(5) . . ?
C74 C71 C70 111.3(5) . . ?
C73 C71 C72 107.7(6) . . ?
C74 C71 C72 108.2(6) . . ?
C70 C71 C72 110.0(5) . . ?
C32 C33 C34 122.5(6) . . ?
C33 C32 C31 119.5(6) . . ?
C78 C79 C80 117.9(6) . . ?
O19 C54 C55 123.9(5) . . ?
O19 C54 C53 114.6(5) . . ?
C55 C54 C53 121.4(5) . . ?
C80 C81 C76 118.9(6) . . ?
C80 C81 C82 122.6(6) . . ?
C76 C81 C82 118.3(5) . . ?
C65 O21 Dy3 133.6(3) . . ?
C48 O20 C47 117.9(5) . . ?
C90 O29 C91 118.2(5) . . ?
O20 C48 C49 123.5(6) . . ?
O20 C48 C53 117.0(5) . . ?
C49 C48 C53 119.5(6) . . ?
C90 C85 C86 118.2(5) . . ?
C90 C85 C84 124.8(6) . . ?
C86 C85 C84 117.0(5) . . ?
C85 C86 C87 121.6(6) . . ?
O29 C90 C85 117.8(5) . . ?
O29 C90 C89 122.6(6) . . ?
C85 C90 C89 119.6(6) . . ?
C50 C49 C48 120.3(7) . . ?
C49 C50 C51 121.3(7) . . ?
C88 C87 C86 119.7(6) . . ?
C88 C89 C90 121.7(7) . . ?
C87 C88 C89 119.1(6) . . ?
C7 C6 C5 121.6(6) . . ?
C77 C78 C79 121.3(6) . . ?
C14 C15 C16 119.3(7) . . ?
O27 Dy3 O21 103.54(13) 2_655 . ?
O27 Dy3 O24 83.23(12) 2_655 2_655 ?
O21 Dy3 O24 143.85(13) . 2_655 ?
O27 Dy3 O18 77.24(13) 2_655 . ?
O21 Dy3 O18 73.72(13) . . ?
O24 Dy3 O18 141.51(12) 2_655 . ?
O27 Dy3 O25 79.39(12) 2_655 . ?
O21 Dy3 O25 77.07(12) . . ?
O24 Dy3 O25 69.27(12) 2_655 . ?
O18 Dy3 O25 136.70(13) . . ?
O27 Dy3 O24 145.13(13) 2_655 . ?
O21 Dy3 O24 85.40(12) . . ?
O24 Dy3 O24 71.13(13) 2_655 . ?
O18 Dy3 O24 137.06(13) . . ?
O25 Dy3 O24 69.77(12) . . ?
O27 Dy3 O19 145.29(13) 2_655 . ?
O21 Dy3 O19 81.50(13) . . ?
O24 Dy3 O19 113.10(12) 2_655 . ?
O18 Dy3 O19 71.26(13) . . ?
O25 Dy3 O19 134.40(12) . . ?
O24 Dy3 O19 68.78(12) . . ?
O27 Dy3 O23 87.35(13) 2_655 . ?
O21 Dy3 O23 146.19(13) . . ?
O24 Dy3 O23 68.36(12) 2_655 . ?
O18 Dy3 O23 77.82(13) . . ?
O25 Dy3 O23 136.72(12) . . ?
O24 Dy3 O23 103.92(12) . . ?
O19 Dy3 O23 72.28(12) . . ?
O27 Dy3 Dy3 121.30(9) 2_655 2_655 ?
O21 Dy3 Dy3 122.61(9) . 2_655 ?
O24 Dy3 Dy3 38.09(8) 2_655 2_655 ?
O18 Dy3 Dy3 145.09(10) . 2_655 ?
O25 Dy3 Dy3 78.08(8) . 2_655 ?
O24 Dy3 Dy3 37.39(8) . 2_655 ?
O19 Dy3 Dy3 80.54(8) . 2_655 ?
O23 Dy3 Dy3 74.22(8) . 2_655 ?
O27 Dy3 Dy4 69.30(9) 2_655 2_655 ?
O21 Dy3 Dy4 112.25(9) . 2_655 ?
O24 Dy3 Dy4 36.52(9) 2_655 2_655 ?
O18 Dy3 Dy4 146.51(10) . 2_655 ?
O25 Dy3 Dy4 35.28(8) . 2_655 ?
O24 Dy3 Dy4 76.09(8) . 2_655 ?
O19 Dy3 Dy4 141.13(8) . 2_655 ?
O23 Dy3 Dy4 101.55(9) . 2_655 ?
Dy3 Dy3 Dy4 61.225(10) 2_655 2_655 ?
O27 Dy3 Dy4 115.36(10) 2_655 . ?
O21 Dy3 Dy4 68.89(9) . . ?
O24 Dy3 Dy4 76.09(9) 2_655 . ?
O18 Dy3 Dy4 142.36(9) . . ?
O25 Dy3 Dy4 35.99(8) . . ?
O24 Dy3 Dy4 36.48(9) . . ?
O19 Dy3 Dy4 98.63(8) . . ?
O23 Dy3 Dy4 135.01(8) . . ?
Dy3 Dy3 Dy4 60.792(9) 2_655 . ?
Dy4 Dy3 Dy4 57.938(11) 2_655 . ?

_refine_diff_density_max         3.011
_refine_diff_density_min         -1.589
_refine_diff_density_rms         0.122

####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1523365'
_audit_update_record             
;
2016-12-17 deposited with the CCDC.
2017-12-07 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         'C98 H106 Ho2 N4 O26'
_chemical_formula_sum            'C98 H106 Ho2 N4 O26'
_chemical_formula_weight         2085.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.8538(14)
_cell_length_b                   13.8879(14)
_cell_length_c                   15.0749(15)
_cell_angle_alpha                64.6480(10)
_cell_angle_beta                 64.9470(10)
_cell_angle_gamma                85.963(2)
_cell_volume                     2352.6(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8869
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      25.02

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_F_000             1064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.748
_shelx_estimated_absorpt_T_min   0.732
_shelx_estimated_absorpt_T_max   0.818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7324
_exptl_absorpt_correction_T_max  0.8177
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22692
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.638
_diffrn_reflns_theta_max         25.015
_diffrn_reflns_theta_full        25.015
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             8264
_reflns_number_gt                7999
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_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)+(0.0342P)²+3.7237P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8264
_refine_ls_number_parameters     595
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0266
_refine_ls_wR_factor_ref         0.0684
_refine_ls_wR_factor_gt          0.0679
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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
Ho1 Ho 0.05884(2) 0.41938(2) 0.10191(2) 0.01444(5) Uani 1 1 d . . . . .
O3 O -0.06612(16) 0.34556(18) 0.28111(16) 0.0254(5) Uani 1 1 d . . . . .
O7 O 0.06156(16) 0.56919(17) 0.14353(18) 0.0240(4) Uani 1 1 d . . . . .
O2 O 0.15270(15) 0.37426(16) 0.20857(16) 0.0199(4) Uani 1 1 d . . . . .
O10 O 0.14988(16) 0.28130(15) 0.07373(16) 0.0206(4) Uani 1 1 d . . . . .
O5 O 0.24268(15) 0.50336(16) -0.02252(16) 0.0201(4) Uani 1 1 d . . . . .
O6 O 0.07264(14) 0.47882(15) -0.07220(15) 0.0152(4) Uani 1 1 d . . . . .
O9 O -0.06543(16) 0.29095(15) 0.13305(17) 0.0224(4) Uani 1 1 d . . . . .
O1 O 0.14105(18) 0.16310(19) 0.50744(18) 0.0354(6) Uani 1 1 d . . . . .
O4 O -0.11014(18) 0.08256(18) 0.55659(19) 0.0342(5) Uani 1 1 d . . . . .
O8 O -0.13460(19) 0.02761(18) 0.1131(2) 0.0336(5) Uani 1 1 d . . . . .
C33 C -0.2110(3) 0.0509(2) 0.1919(3) 0.0245(6) Uani 1 1 d . . . . .
C28 C -0.1807(2) 0.1331(2) 0.2091(2) 0.0199(6) Uani 1 1 d . . . . .
C27 C -0.0692(2) 0.1929(2) 0.1524(2) 0.0198(6) Uani 1 1 d . . . . .
C26 C 0.0211(2) 0.1391(2) 0.1297(2) 0.0210(6) Uani 1 1 d . . . . .
H26 H 0.0110 0.0679 0.1430 0.025 Uiso 1 1 calc R U . . .
C25 C 0.1254(2) 0.1876(2) 0.0882(2) 0.0201(6) Uani 1 1 d . . . . .
C24 C 0.2205(2) 0.1315(3) 0.0495(3) 0.0250(7) Uani 1 1 d . . . . .
C23 C 0.3118(3) 0.1969(3) -0.0416(3) 0.0293(7) Uani 1 1 d . . . . .
H23 H 0.3125 0.2711 -0.0712 0.035 Uiso 1 1 calc R U . . .
C7 C 0.2244(2) 0.3146(2) 0.3363(2) 0.0188(6) Uani 1 1 d . . . . .
C8 C 0.1296(2) 0.3240(2) 0.3093(2) 0.0178(6) Uani 1 1 d . . . . .
C9 C 0.0252(2) 0.2811(2) 0.3921(2) 0.0222(6) Uani 1 1 d . . . . .
H9 H 0.0159 0.2441 0.4637 0.027 Uiso 1 1 calc R U . . .
C10 C -0.0659(2) 0.2910(2) 0.3724(2) 0.0203(6) Uani 1 1 d . . . . .
C39 C -0.0075(2) 0.6521(2) 0.1407(3) 0.0218(6) Uani 1 1 d . . . . .
H39A H 0.0150 0.7056 0.0658 0.026 Uiso 1 1 calc R U . . .
H39B H -0.0003 0.6874 0.1813 0.026 Uiso 1 1 calc R U . . .
C37 C 0.1497(2) 0.4556(2) -0.1480(2) 0.0169(6) Uani 1 1 d . . . . .
C36 C 0.2571(2) 0.4939(2) -0.1858(2) 0.0199(6) Uani 1 1 d . . . . .
C40 C -0.1229(2) 0.6074(2) 0.1883(2) 0.0197(6) Uani 1 1 d . . . . .
C41 C -0.2053(3) 0.6304(2) 0.2668(2) 0.0241(6) Uani 1 1 d . . . . .
H41 H -0.1879 0.6709 0.2950 0.029 Uiso 1 1 calc R U . . .
C29 C -0.2575(2) 0.1600(2) 0.2878(2) 0.0231(6) Uani 1 1 d . . . . .
H29 H -0.2385 0.2156 0.2987 0.028 Uiso 1 1 calc R U . . .
C35 C 0.2780(2) 0.5619(2) -0.1390(2) 0.0206(6) Uani 1 1 d . . . . .
H35A H 0.3544 0.5870 -0.1742 0.025 Uiso 1 1 calc R U . . .
H35B H 0.2406 0.6244 -0.1543 0.025 Uiso 1 1 calc R U . . .
C30 C -0.3617(3) 0.1065(3) 0.3506(3) 0.0285(7) Uani 1 1 d . . . . .
H30 H -0.4116 0.1249 0.4037 0.034 Uiso 1 1 calc R U . . .
C31 C -0.3902(3) 0.0252(3) 0.3329(3) 0.0307(7) Uani 1 1 d . . . . .
H31 H -0.4599 -0.0111 0.3743 0.037 Uiso 1 1 calc R U . . .
C32 C -0.3163(3) -0.0029(3) 0.2544(3) 0.0292(7) Uani 1 1 d . . . . .
H32 H -0.3366 -0.0575 0.2431 0.035 Uiso 1 1 calc R U . . .
O11 O 0.1324(2) -0.04266(18) 0.1854(2) 0.0433(6) Uani 1 1 d . . . . .
C19 C 0.2222(3) 0.0196(3) 0.0948(3) 0.0350(8) Uani 1 1 d . . . . .
C42 C -0.3130(3) 0.5948(3) 0.3046(3) 0.0279(7) Uani 1 1 d . . . . .
C38 C 0.3376(2) 0.4673(2) -0.2632(2) 0.0244(6) Uani 1 1 d . . . . .
H38 H 0.4092 0.4916 -0.2875 0.029 Uiso 1 1 calc R U . . .
C43 C -0.4000(3) 0.6273(3) 0.3845(3) 0.0421(9) Uani 1 1 d . . . . .
H43A H -0.4690 0.6039 0.3945 0.063 Uiso 1 1 calc R U . . .
H43B H -0.3903 0.7041 0.3567 0.063 Uiso 1 1 calc R U . . .
H43C H -0.3961 0.5946 0.4531 0.063 Uiso 1 1 calc R U . . .
C6 C 0.3152(2) 0.3907(2) 0.2579(2) 0.0219(6) Uani 1 1 d . . . . .
H6 H 0.3137 0.4420 0.1939 0.026 Uiso 1 1 calc R U . . .
C5 C 0.4074(2) 0.3924(3) 0.2719(3) 0.0273(7) Uani 1 1 d . . . . .
H5 H 0.4661 0.4449 0.2191 0.033 Uiso 1 1 calc R U . . .
C4 C 0.4108(3) 0.3149(3) 0.3658(3) 0.0308(7) Uani 1 1 d . . . . .
H4 H 0.4725 0.3149 0.3759 0.037 Uiso 1 1 calc R U . . .
C3 C 0.3231(3) 0.2372(3) 0.4451(3) 0.0302(7) Uani 1 1 d . . . . .
H3 H 0.3266 0.1849 0.5075 0.036 Uiso 1 1 calc R U . . .
C2 C 0.2298(2) 0.2374(2) 0.4314(2) 0.0247(6) Uani 1 1 d . . . . .
C11 C -0.1750(2) 0.2380(2) 0.4647(2) 0.0225(6) Uani 1 1 d . . . . .
C12 C -0.2621(2) 0.2903(3) 0.4557(3) 0.0270(7) Uani 1 1 d . . . . .
H12 H -0.2499 0.3559 0.3956 0.032 Uiso 1 1 calc R U . . .
C13 C -0.3665(3) 0.2473(3) 0.5338(3) 0.0352(8) Uani 1 1 d . . . . .
H13 H -0.4238 0.2830 0.5257 0.042 Uiso 1 1 calc R U . . .
C14 C -0.3846(3) 0.1506(3) 0.6239(3) 0.0388(9) Uani 1 1 d . . . . .
H14 H -0.4542 0.1227 0.6784 0.047 Uiso 1 1 calc R U . . .
C15 C -0.3007(3) 0.0953(3) 0.6338(3) 0.0354(8) Uani 1 1 d . . . . .
H15 H -0.3143 0.0296 0.6943 0.042 Uiso 1 1 calc R U . . .
C16 C -0.1950(3) 0.1366(3) 0.5539(3) 0.0276(7) Uani 1 1 d . . . . .
C17 C -0.1309(3) -0.0297(3) 0.6304(3) 0.0405(9) Uani 1 1 d . . . . .
H17A H -0.1584 -0.0382 0.7038 0.061 Uiso 1 1 calc R U . . .
H17B H -0.0653 -0.0609 0.6128 0.061 Uiso 1 1 calc R U . . .
H17C H -0.1828 -0.0652 0.6239 0.061 Uiso 1 1 calc R U . . .
C1 C 0.1473(3) 0.0780(4) 0.6006(3) 0.0564(13) Uani 1 1 d . . . . .
H1A H 0.2030 0.0371 0.5771 0.085 Uiso 1 1 calc R U . . .
H1B H 0.0797 0.0319 0.6467 0.085 Uiso 1 1 calc R U . . .
H1C H 0.1634 0.1077 0.6405 0.085 Uiso 1 1 calc R U . . .
C22 C 0.4022(3) 0.1545(3) -0.0898(3) 0.0422(9) Uani 1 1 d . . . . .
H22 H 0.4620 0.1996 -0.1516 0.051 Uiso 1 1 calc R U . . .
C21 C 0.4020(3) 0.0451(4) -0.0447(4) 0.0517(11) Uani 1 1 d . . . . .
H21 H 0.4622 0.0162 -0.0765 0.062 Uiso 1 1 calc R U . . .
C20 C 0.3139(4) -0.0225(3) 0.0469(4) 0.0499(11) Uani 1 1 d . . . . .
H20 H 0.3156 -0.0964 0.0770 0.060 Uiso 1 1 calc R U . . .
C34 C -0.1503(4) -0.0731(3) 0.1158(3) 0.0466(10) Uani 1 1 d . . . . .
H34A H -0.1647 -0.1293 0.1869 0.070 Uiso 1 1 calc R U . . .
H34B H -0.0867 -0.0829 0.0622 0.070 Uiso 1 1 calc R U . . .
H34C H -0.2102 -0.0757 0.1002 0.070 Uiso 1 1 calc R U . . .
O12 O 0.41997(19) 0.4132(2) -0.0257(2) 0.0429(6) Uani 1 1 d . . . . .
N1 N 0.4849(2) 0.2787(2) 0.0761(2) 0.0276(6) Uani 1 1 d . . . . .
C45 C 0.4543(7) 0.1824(5) 0.1751(6) 0.129(4) Uani 1 1 d . . . . .
H45A H 0.3773 0.1668 0.2127 0.194 Uiso 1 1 calc R U . . .
H45B H 0.4814 0.1914 0.2204 0.194 Uiso 1 1 calc R U . . .
H45C H 0.4836 0.1240 0.1588 0.194 Uiso 1 1 calc R U . . .
C44 C 0.5909(4) 0.3216(5) 0.0104(6) 0.094(2) Uani 1 1 d . . . . .
H44A H 0.5987 0.3969 -0.0088 0.140 Uiso 1 1 calc R U . . .
H44B H 0.6149 0.3118 -0.0547 0.140 Uiso 1 1 calc R U . . .
H44C H 0.6332 0.2859 0.0486 0.140 Uiso 1 1 calc R U . . .
C46 C 0.4035(3) 0.3288(4) 0.0553(4) 0.0477(10) Uani 1 1 d . . . . .
H46 H 0.3329 0.2975 0.1045 0.057 Uiso 1 1 calc R U . . .
O13 O 0.1852(3) 0.6198(2) 0.2171(3) 0.0560(9) Uani 1 1 d . . . . .
N2 N 0.2095(3) 0.5623(3) 0.3702(3) 0.0533(10) Uani 1 1 d . . . . .
C48 C 0.3105(4) 0.6311(4) 0.3157(5) 0.0637(14) Uani 1 1 d . . . . .
H48A H 0.3272 0.6730 0.2399 0.096 Uiso 1 1 calc R U . . .
H48B H 0.3665 0.5878 0.3221 0.096 Uiso 1 1 calc R U . . .
H48C H 0.3049 0.6783 0.3487 0.096 Uiso 1 1 calc R U . . .
C47 C 0.1746(6) 0.4859(5) 0.4830(5) 0.0839(18) Uani 1 1 d . . . . .
H47A H 0.1084 0.4435 0.5082 0.126 Uiso 1 1 calc R U . . .
H47B H 0.1637 0.5237 0.5263 0.126 Uiso 1 1 calc R U . . .
H47C H 0.2285 0.4396 0.4897 0.126 Uiso 1 1 calc R U . . .
C49 C 0.1571(4) 0.5609(3) 0.3140(4) 0.0505(11) Uani 1 1 d . . . . .
H49 H 0.0950 0.5120 0.3511 0.061 Uiso 1 1 calc R U . . .
C18 C 0.1312(4) -0.1568(3) 0.2343(5) 0.0653(14) Uani 1 1 d . . . . .
H18A H 0.1428 -0.1834 0.1819 0.098 Uiso 1 1 calc R U . . .
H18B H 0.0628 -0.1900 0.2959 0.098 Uiso 1 1 calc R U . . .
H18C H 0.1872 -0.1737 0.2580 0.098 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ho1 O3 2.294(2) . ?
Ho1 O6 2.3029(18) 2_565 ?
Ho1 O6 2.3128(18) . ?
Ho1 O10 2.3134(19) . ?
Ho1 O9 2.323(2) . ?
Ho1 O2 2.3372(19) . ?
Ho1 O5 2.4216(19) . ?
Ho1 O7 2.423(2) . ?
Ho1 Ho1 3.8664(3) 2_565 ?
O3 C10 1.257(4) . ?
O7 C39 1.442(3) . ?
O2 C8 1.267(3) . ?
O10 C25 1.270(3) . ?
O5 C35 1.446(3) . ?
O6 C37 1.336(3) . ?
O6 Ho1 2.3029(18) 2_565 ?
O9 C27 1.264(3) . ?
O1 C2 1.364(4) . ?
O1 C1 1.430(4) . ?
O4 C16 1.356(4) . ?
O4 C17 1.435(4) . ?
O8 C33 1.361(4) . ?
O8 C34 1.412(4) . ?
C33 C32 1.400(4) . ?
C33 C28 1.401(4) . ?
C28 C29 1.391(4) . ?
C28 C27 1.503(4) . ?
C27 C26 1.403(4) . ?
C26 C25 1.394(4) . ?
C26 H26 0.9300 . ?
C25 C24 1.509(4) . ?
C24 C23 1.391(5) . ?
C24 C19 1.408(5) . ?
C23 C22 1.391(5) . ?
C23 H23 0.9300 . ?
C7 C6 1.398(4) . ?
C7 C2 1.405(4) . ?
C7 C8 1.513(4) . ?
C8 C9 1.400(4) . ?
C9 C10 1.398(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.504(4) . ?
C39 C40 1.498(4) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C37 C36 1.399(4) . ?
C37 C40 1.402(4) 2_565 ?
C36 C38 1.396(4) . ?
C36 C35 1.502(4) . ?
C40 C41 1.390(4) . ?
C40 C37 1.402(4) 2_565 ?
C41 C42 1.393(5) . ?
C41 H41 0.9300 . ?
C29 C30 1.387(4) . ?
C29 H29 0.9300 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C30 C31 1.383(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.383(5) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
O11 C19 1.364(5) . ?
O11 C18 1.432(4) . ?
C19 C20 1.400(5) . ?
C42 C38 1.390(5) 2_565 ?
C42 C43 1.505(4) . ?
C38 C42 1.390(5) 2_565 ?
C38 H38 0.9300 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C6 C5 1.383(4) . ?
C6 H6 0.9300 . ?
C5 C4 1.381(5) . ?
C5 H5 0.9300 . ?
C4 C3 1.385(5) . ?
C4 H4 0.9300 . ?
C3 C2 1.392(4) . ?
C3 H3 0.9300 . ?
C11 C12 1.391(4) . ?
C11 C16 1.409(5) . ?
C12 C13 1.383(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.381(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.374(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.399(5) . ?
C15 H15 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C22 C21 1.372(6) . ?
C22 H22 0.9300 . ?
C21 C20 1.379(7) . ?
C21 H21 0.9300 . ?
C20 H20 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
O12 C46 1.222(5) . ?
N1 C46 1.362(5) . ?
N1 C44 1.370(6) . ?
N1 C45 1.425(6) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C46 H46 0.9300 . ?
O13 C49 1.223(6) . ?
N2 C49 1.335(5) . ?
N2 C47 1.443(7) . ?
N2 C48 1.446(6) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C49 H49 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?

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
O3 Ho1 O6 84.24(7) . 2_565 ?
O3 Ho1 O6 141.15(7) . . ?
O6 Ho1 O6 66.21(7) 2_565 . ?
O3 Ho1 O10 106.41(7) . . ?
O6 Ho1 O10 142.88(7) 2_565 . ?
O6 Ho1 O10 85.83(7) . . ?
O3 Ho1 O9 69.85(8) . . ?
O6 Ho1 O9 78.66(7) 2_565 . ?
O6 Ho1 O9 79.66(7) . . ?
O10 Ho1 O9 72.42(7) . . ?
O3 Ho1 O2 72.69(7) . . ?
O6 Ho1 O2 140.58(7) 2_565 . ?
O6 Ho1 O2 145.69(7) . . ?
O10 Ho1 O2 75.58(7) . . ?
O9 Ho1 O2 120.08(7) . . ?
O3 Ho1 O5 144.75(7) . . ?
O6 Ho1 O5 115.97(7) 2_565 . ?
O6 Ho1 O5 73.61(6) . . ?
O10 Ho1 O5 75.53(7) . . ?
O9 Ho1 O5 139.32(7) . . ?
O2 Ho1 O5 73.93(7) . . ?
O3 Ho1 O7 80.11(8) . . ?
O6 Ho1 O7 70.98(6) 2_565 . ?
O6 Ho1 O7 110.90(7) . . ?
O10 Ho1 O7 145.04(7) . . ?
O9 Ho1 O7 139.00(7) . . ?
O2 Ho1 O7 73.82(7) . . ?
O5 Ho1 O7 80.08(7) . . ?
O3 Ho1 Ho1 113.96(5) . 2_565 ?
O6 Ho1 Ho1 33.18(4) 2_565 2_565 ?
O6 Ho1 Ho1 33.02(4) . 2_565 ?
O10 Ho1 Ho1 115.56(5) . 2_565 ?
O9 Ho1 Ho1 77.03(5) . 2_565 ?
O2 Ho1 Ho1 162.59(5) . 2_565 ?
O5 Ho1 Ho1 95.28(5) . 2_565 ?
O7 Ho1 Ho1 91.10(5) . 2_565 ?
C10 O3 Ho1 136.61(19) . . ?
C39 O7 Ho1 129.28(16) . . ?
C8 O2 Ho1 136.32(18) . . ?
C25 O10 Ho1 136.76(18) . . ?
C35 O5 Ho1 122.10(15) . . ?
C37 O6 Ho1 123.36(16) . 2_565 ?
C37 O6 Ho1 122.85(16) . . ?
Ho1 O6 Ho1 113.79(7) 2_565 . ?
C27 O9 Ho1 135.87(19) . . ?
C2 O1 C1 118.5(3) . . ?
C16 O4 C17 118.5(3) . . ?
C33 O8 C34 118.2(3) . . ?
O8 C33 C32 123.1(3) . . ?
O8 C33 C28 117.1(3) . . ?
C32 C33 C28 119.8(3) . . ?
C29 C28 C33 118.5(3) . . ?
C29 C28 C27 116.2(3) . . ?
C33 C28 C27 125.3(3) . . ?
O9 C27 C26 124.4(3) . . ?
O9 C27 C28 114.9(3) . . ?
C26 C27 C28 120.5(3) . . ?
C25 C26 C27 122.9(3) . . ?
C25 C26 H26 118.5 . . ?
C27 C26 H26 118.5 . . ?
O10 C25 C26 125.1(3) . . ?
O10 C25 C24 114.5(3) . . ?
C26 C25 C24 120.3(3) . . ?
C23 C24 C19 118.2(3) . . ?
C23 C24 C25 116.2(3) . . ?
C19 C24 C25 125.5(3) . . ?
C24 C23 C22 121.9(3) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C6 C7 C2 117.4(3) . . ?
C6 C7 C8 116.1(3) . . ?
C2 C7 C8 126.5(3) . . ?
O2 C8 C9 124.2(3) . . ?
O2 C8 C7 115.0(2) . . ?
C9 C8 C7 120.8(2) . . ?
C10 C9 C8 123.3(3) . . ?
C10 C9 H9 118.3 . . ?
C8 C9 H9 118.3 . . ?
O3 C10 C9 125.0(3) . . ?
O3 C10 C11 114.5(3) . . ?
C9 C10 C11 120.5(3) . . ?
O7 C39 C40 111.8(2) . . ?
O7 C39 H39A 109.3 . . ?
C40 C39 H39A 109.3 . . ?
O7 C39 H39B 109.3 . . ?
C40 C39 H39B 109.3 . . ?
H39A C39 H39B 107.9 . . ?
O6 C37 C36 119.4(2) . . ?
O6 C37 C40 120.2(2) . 2_565 ?
C36 C37 C40 120.5(3) . 2_565 ?
C38 C36 C37 119.2(3) . . ?
C38 C36 C35 124.1(3) . . ?
C37 C36 C35 116.7(3) . . ?
C41 C40 C37 118.6(3) . 2_565 ?
C41 C40 C39 122.7(3) . . ?
C37 C40 C39 118.6(3) 2_565 . ?
C40 C41 C42 122.1(3) . . ?
C40 C41 H41 119.0 . . ?
C42 C41 H41 119.0 . . ?
C30 C29 C28 122.0(3) . . ?
C30 C29 H29 119.0 . . ?
C28 C29 H29 119.0 . . ?
O5 C35 C36 112.0(2) . . ?
O5 C35 H35A 109.2 . . ?
C36 C35 H35A 109.2 . . ?
O5 C35 H35B 109.2 . . ?
C36 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
C31 C30 C29 118.8(3) . . ?
C31 C30 H30 120.6 . . ?
C29 C30 H30 120.6 . . ?
C32 C31 C30 120.8(3) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C31 C32 C33 120.1(3) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C19 O11 C18 118.8(3) . . ?
O11 C19 C20 123.3(3) . . ?
O11 C19 C24 117.1(3) . . ?
C20 C19 C24 119.7(4) . . ?
C38 C42 C41 118.3(3) 2_565 . ?
C38 C42 C43 121.4(3) 2_565 . ?
C41 C42 C43 120.3(3) . . ?
C42 C38 C36 121.4(3) 2_565 . ?
C42 C38 H38 119.3 2_565 . ?
C36 C38 H38 119.3 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C5 C6 C7 122.4(3) . . ?
C5 C6 H6 118.8 . . ?
C7 C6 H6 118.8 . . ?
C4 C5 C6 118.9(3) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C5 C4 C3 120.6(3) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C3 C2 120.1(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
O1 C2 C3 122.4(3) . . ?
O1 C2 C7 117.2(3) . . ?
C3 C2 C7 120.4(3) . . ?
C12 C11 C16 118.5(3) . . ?
C12 C11 C10 116.7(3) . . ?
C16 C11 C10 124.6(3) . . ?
C13 C12 C11 121.8(3) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C14 C13 C12 119.1(3) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C15 C14 C13 120.7(3) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 120.7(3) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
O4 C16 C15 123.1(3) . . ?
O4 C16 C11 117.8(3) . . ?
C15 C16 C11 119.1(3) . . ?
O4 C17 H17A 109.5 . . ?
O4 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O4 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C21 C22 C23 119.0(4) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 H22 120.5 . . ?
C22 C21 C20 121.0(3) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C21 C20 C19 120.2(4) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
O8 C34 H34A 109.5 . . ?
O8 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O8 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C46 N1 C44 122.5(4) . . ?
C46 N1 C45 116.5(5) . . ?
C44 N1 C45 120.8(5) . . ?
N1 C45 H45A 109.5 . . ?
N1 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N1 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N1 C44 H44A 109.5 . . ?
N1 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N1 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O12 C46 N1 122.3(4) . . ?
O12 C46 H46 118.8 . . ?
N1 C46 H46 118.8 . . ?
C49 N2 C47 121.0(5) . . ?
C49 N2 C48 120.4(4) . . ?
C47 N2 C48 118.1(4) . . ?
N2 C48 H48A 109.5 . . ?
N2 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
N2 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N2 C47 H47A 109.5 . . ?
N2 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
N2 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O13 C49 N2 124.4(4) . . ?
O13 C49 H49 117.8 . . ?
N2 C49 H49 117.8 . . ?
O11 C18 H18A 109.5 . . ?
O11 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O11 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

_refine_diff_density_max         2.001
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.086

####################################################################### 
# 
# 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 1523363'
_audit_update_record             
;
2016-12-17 deposited with the CCDC.
2017-12-07 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         'C98 H106 Gd2 N4 O26'
_chemical_formula_sum            'C98 H106 Gd2 N4 O26'
_chemical_formula_weight         2070.36

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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.8683(6)
_cell_length_b                   13.9391(6)
_cell_length_c                   15.1576(6)
_cell_angle_alpha                64.652(2)
_cell_angle_beta                 64.498(2)
_cell_angle_gamma                85.951(2)
_cell_volume                     2366.70(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9519
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      27.58

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_F_000             1058
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.467
_shelx_estimated_absorpt_T_min   0.778
_shelx_estimated_absorpt_T_max   0.844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7782
_exptl_absorpt_correction_T_max  0.8436
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            140134
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.149
_diffrn_reflns_theta_max         27.612
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10960
_reflns_number_gt                10307
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_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)+(0.0209P)²+1.7776P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10960
_refine_ls_number_parameters     595
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0206
_refine_ls_R_factor_gt           0.0182
_refine_ls_wR_factor_ref         0.0457
_refine_ls_wR_factor_gt          0.0448
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.006
_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
Gd1 Gd 0.56114(2) 0.42054(2) 0.60197(2) 0.01044(3) Uani 1 1 d . . . . .
O6 O 0.42710(8) 0.52242(8) 0.57332(9) 0.0120(2) Uani 1 1 d . . . . .
O3 O 0.65504(9) 0.37523(9) 0.71053(9) 0.0153(2) Uani 1 1 d . . . . .
O10 O 0.43486(9) 0.28884(9) 0.63636(10) 0.0189(2) Uani 1 1 d . . . . .
O5 O 0.25239(9) 0.49484(9) 0.52942(9) 0.0162(2) Uani 1 1 d . . . . .
O9 O 0.65146(9) 0.27880(9) 0.57579(10) 0.0171(2) Uani 1 1 d . . . . .
O7 O 0.56265(9) 0.57316(9) 0.64309(10) 0.0198(2) Uani 1 1 d . . . . .
O2 O 0.43444(9) 0.34500(11) 0.78465(10) 0.0236(3) Uani 1 1 d . . . . .
O12 O 0.07932(11) 0.58877(12) 0.52832(11) 0.0359(3) Uani 1 1 d . . . . .
O4A O 0.64248(11) 0.16218(11) 1.00744(11) 0.0313(3) Uani 1 1 d . . . . .
O1B O 0.39193(11) 0.08113(10) 1.05828(11) 0.0304(3) Uani 1 1 d . . . . .
O11C O 0.36596(11) 0.02734(11) 0.61487(11) 0.0287(3) Uani 1 1 d . . . . .
O8D O 0.63123(13) -0.04325(11) 0.68808(14) 0.0405(4) Uani 1 1 d . . . . .
O13E O 0.67600(15) 0.61783(12) 0.72777(16) 0.0450(4) Uani 1 1 d . . . . .
N1F N 0.01667(13) 0.71935(12) 0.42338(12) 0.0234(3) Uani 1 1 d . . . . .
C40G C 0.24213(13) 0.50621(13) 0.68980(13) 0.0158(3) Uani 1 1 d . . . . .
C41H C 0.35020(12) 0.54576(12) 0.64935(12) 0.0134(3) Uani 1 1 d . . . . .
C36I C 0.37741(13) 0.61004(12) 0.68763(13) 0.0155(3) Uani 1 1 d . . . . .
C42J C 0.22079(13) 0.43699(13) 0.64493(13) 0.0166(3) Uani 1 1 d . . . . .
H42A H 0.2610 0.3749 0.6585 0.020 Uiso 1 1 calc R U . . .
H42B H 0.1429 0.4091 0.6837 0.020 Uiso 1 1 calc R U . . .
C9K C 0.52631(13) 0.27968(13) 0.89417(13) 0.0180(3) Uani 1 1 d . . . . .
H9K H 0.5167 0.2412 0.9671 0.022 Uiso 1 1 calc R U . . .
C27L C 0.43114(13) 0.19192(12) 0.65435(12) 0.0148(3) Uani 1 1 d . . . . .
C26M C 0.52143(14) 0.13810(12) 0.63081(13) 0.0171(3) Uani 1 1 d . . . . .
H26M H 0.5107 0.0659 0.6434 0.021 Uiso 1 1 calc R U . . .
C35N C 0.49341(13) 0.65545(13) 0.63810(14) 0.0178(3) Uani 1 1 d . . . . .
H35A H 0.5166 0.7079 0.5611 0.021 Uiso 1 1 calc R U . . .
H35B H 0.5007 0.6939 0.6772 0.021 Uiso 1 1 calc R U . . .
C39O C 0.16212(14) 0.53299(14) 0.76692(14) 0.0211(3) Uani 1 1 d . . . . .
H39O H 0.0887 0.5073 0.7933 0.025 Uiso 1 1 calc R U . . .
C25P C 0.62658(13) 0.18601(12) 0.58958(13) 0.0157(3) Uani 1 1 d . . . . .
C11Q C 0.72557(13) 0.31564(12) 0.83775(13) 0.0147(3) Uani 1 1 d . . . . .
C28R C 0.31914(13) 0.13232(12) 0.71094(13) 0.0161(3) Uani 1 1 d . . . . .
C12S C 0.81576(13) 0.39283(13) 0.76052(13) 0.0165(3) Uani 1 1 d . . . . .
H12S H 0.8141 0.4457 0.6959 0.020 Uiso 1 1 calc R U . . .
C33T C 0.24160(14) 0.15922(13) 0.78969(13) 0.0189(3) Uani 1 1 d . . . . .
H33T H 0.2610 0.2154 0.8011 0.023 Uiso 1 1 calc R U . . .
C8U C 0.43509(13) 0.28954(13) 0.87506(13) 0.0159(3) Uani 1 1 d . . . . .
C6V C 0.23774(14) 0.28581(16) 0.95949(15) 0.0242(4) Uani 1 1 d . . . . .
H6V H 0.2499 0.3526 0.8984 0.029 Uiso 1 1 calc R U . . .
C29W C 0.28870(14) 0.05051(13) 0.69352(14) 0.0196(3) Uani 1 1 d . . . . .
C37X C 0.29542(14) 0.63312(14) 0.76639(14) 0.0208(3) Uani 1 1 d . . . . .
H37X H 0.3137 0.6751 0.7939 0.025 Uiso 1 1 calc R U . . .
C10Y C 0.63139(12) 0.32392(12) 0.81072(12) 0.0134(3) Uani 1 1 d . . . . .
C7Z C 0.32580(13) 0.23486(14) 0.96769(13) 0.0185(3) Uani 1 1 d . . . . .
C13 C 0.90775(13) 0.39524(14) 0.77465(14) 0.0212(3) Uani 1 1 d . . . . .
H13 H 0.9675 0.4497 0.7213 0.025 Uiso 1 1 calc R U . . .
C38 C 0.18710(15) 0.59649(15) 0.80628(15) 0.0240(4) Uani 1 1 d . . . . .
C32 C 0.13665(15) 0.10600(15) 0.85193(15) 0.0241(4) Uani 1 1 d . . . . .
H32 H 0.0852 0.1246 0.9061 0.029 Uiso 1 1 calc R U . . .
C24 C 0.72114(14) 0.12958(14) 0.55065(15) 0.0221(4) Uani 1 1 d . . . . .
C5 C 0.13281(15) 0.24154(19) 1.03827(18) 0.0335(5) Uani 1 1 d . . . . .
H5 H 0.0738 0.2769 1.0307 0.040 Uiso 1 1 calc R U . . .
C44 C 0.09478(15) 0.67056(16) 0.44586(16) 0.0264(4) Uani 1 1 d . . . . .
H44 H 0.1673 0.7013 0.3945 0.032 Uiso 1 1 calc R U . . .
C30 C 0.18288(15) -0.00225(14) 0.75493(15) 0.0243(4) Uani 1 1 d . . . . .
H30 H 0.1621 -0.0572 0.7427 0.029 Uiso 1 1 calc R U . . .
C16 C 0.73063(14) 0.23754(14) 0.93261(14) 0.0202(3) Uani 1 1 d . . . . .
C23 C 0.81300(15) 0.19460(17) 0.45888(17) 0.0277(4) Uani 1 1 d . . . . .
H23 H 0.8141 0.2702 0.4283 0.033 Uiso 1 1 calc R U . . .
C19 C 0.72161(18) 0.01797(16) 0.5970(2) 0.0331(5) Uani 1 1 d . . . . .
C31A C 0.10818(15) 0.02538(15) 0.83365(15) 0.0267(4) Uani 1 1 d . . . . .
H31A H 0.0366 -0.0114 0.8756 0.032 Uiso 1 1 calc R U . . .
C14B C 0.91116(14) 0.31703(15) 0.86783(15) 0.0246(4) Uani 1 1 d . . . . .
H14B H 0.9741 0.3173 0.8780 0.030 Uiso 1 1 calc R U . . .
C2C C 0.30634(14) 0.13384(15) 1.05648(14) 0.0236(4) Uani 1 1 d . . . . .
C1D C 0.37138(19) -0.03115(16) 1.13093(17) 0.0374(5) Uani 1 1 d . . . . .
H1D1 H 0.3420 -0.0408 1.2061 0.056 Uiso 1 1 calc R U . . .
H1D2 H 0.4389 -0.0621 1.1128 0.056 Uiso 1 1 calc R U . . .
H1D3 H 0.3192 -0.0673 1.1234 0.056 Uiso 1 1 calc R U . . .
N2E N 0.70531(17) 0.55916(16) 0.87754(18) 0.0418(5) Uani 1 1 d . . . . .
C4F C 0.11544(15) 0.14497(19) 1.12811(18) 0.0367(5) Uani 1 1 d . . . . .
H4F H 0.0441 0.1155 1.1840 0.044 Uiso 1 1 calc R U . . .
C15G C 0.82365(15) 0.23853(15) 0.94616(14) 0.0248(4) Uani 1 1 d . . . . .
H15G H 0.8270 0.1850 1.0096 0.030 Uiso 1 1 calc R U . . .
C20H C 0.8135(2) -0.0244(2) 0.5490(3) 0.0495(7) Uani 1 1 d . . . . .
H20H H 0.8147 -0.0996 0.5802 0.059 Uiso 1 1 calc R U . . .
C3I C 0.20060(16) 0.09103(18) 1.13738(17) 0.0332(5) Uani 1 1 d . . . . .
H3I H 0.1873 0.0244 1.1991 0.040 Uiso 1 1 calc R U . . .
C47J C 0.6510(2) 0.55745(18) 0.8235(2) 0.0408(6) Uani 1 1 d . . . . .
H47J H 0.5886 0.5057 0.8623 0.049 Uiso 1 1 calc R U . . .
C22K C 0.90315(17) 0.1517(2) 0.4109(2) 0.0420(6) Uani 1 1 d . . . . .
H22K H 0.9646 0.1973 0.3474 0.050 Uiso 1 1 calc R U . . .
C43L C 0.09987(18) 0.6284(2) 0.88708(19) 0.0404(5) Uani 1 1 d . . . . .
H43A H 0.1038 0.5946 0.9568 0.061 Uiso 1 1 calc R U . . .
H43B H 0.0291 0.6049 0.8977 0.061 Uiso 1 1 calc R U . . .
H43C H 0.1101 0.7065 0.8592 0.061 Uiso 1 1 calc R U . . .
C34M C 0.3466(2) -0.06974(18) 0.6134(2) 0.0406(5) Uani 1 1 d . . . . .
H34A H 0.3280 -0.1293 0.6855 0.061 Uiso 1 1 calc R U . . .
H34B H 0.4116 -0.0805 0.5591 0.061 Uiso 1 1 calc R U . . .
H34C H 0.2867 -0.0670 0.5947 0.061 Uiso 1 1 calc R U . . .
C21N C 0.9022(2) 0.0426(2) 0.4565(3) 0.0516(7) Uani 1 1 d . . . . .
H21N H 0.9635 0.0127 0.4239 0.062 Uiso 1 1 calc R U . . .
C48O C 0.8050(2) 0.6311(2) 0.8208(2) 0.0486(6) Uani 1 1 d . . . . .
H48A H 0.8205 0.6734 0.7442 0.073 Uiso 1 1 calc R U . . .
H48B H 0.8640 0.5894 0.8255 0.073 Uiso 1 1 calc R U . . .
H48C H 0.7981 0.6793 0.8543 0.073 Uiso 1 1 calc R U . . .
C17P C 0.64906(19) 0.0774(2) 1.09963(19) 0.0524(8) Uani 1 1 d . . . . .
H17A H 0.7070 0.0370 1.0749 0.079 Uiso 1 1 calc R U . . .
H17B H 0.5803 0.0294 1.1465 0.079 Uiso 1 1 calc R U . . .
H17C H 0.6644 0.1075 1.1407 0.079 Uiso 1 1 calc R U . . .
C45Q C -0.0943(2) 0.6782(2) 0.4951(3) 0.0642(9) Uani 1 1 d . . . . .
H45A H -0.1235 0.6453 0.4645 0.096 Uiso 1 1 calc R U . . .
H45B H -0.1344 0.7369 0.5041 0.096 Uiso 1 1 calc R U . . .
H45C H -0.1014 0.6243 0.5662 0.096 Uiso 1 1 calc R U . . .
C46R C 0.0405(3) 0.8130(2) 0.3212(2) 0.0657(9) Uani 1 1 d . . . . .
H46A H 0.1185 0.8279 0.2745 0.099 Uiso 1 1 calc R U . . .
H46B H 0.0159 0.8749 0.3355 0.099 Uiso 1 1 calc R U . . .
H46C H 0.0032 0.7997 0.2845 0.099 Uiso 1 1 calc R U . . .
C18S C 0.6291(3) -0.15718(17) 0.7378(3) 0.0628(9) Uani 1 1 d . . . . .
H18A H 0.6411 -0.1847 0.6848 0.094 Uiso 1 1 calc R U . . .
H18B H 0.5588 -0.1905 0.8007 0.094 Uiso 1 1 calc R U . . .
H18C H 0.6861 -0.1742 0.7618 0.094 Uiso 1 1 calc R U . . .
C49T C 0.6741(3) 0.4819(3) 0.9892(3) 0.0687(9) Uani 1 1 d . . . . .
H49A H 0.6086 0.4349 1.0158 0.103 Uiso 1 1 calc R U . . .
H49B H 0.6602 0.5196 1.0343 0.103 Uiso 1 1 calc R U . . .
H49C H 0.7324 0.4389 0.9932 0.103 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O2 2.3321(12) . ?
Gd1 O6 2.3356(10) . ?
Gd1 O9 2.3503(11) . ?
Gd1 O6 2.3567(10) 2_666 ?
Gd1 O10 2.3574(11) . ?
Gd1 O3 2.3752(11) . ?
Gd1 O5 2.4555(11) 2_666 ?
Gd1 O7 2.4632(11) . ?
Gd1 Gd1 3.93165(18) 2_666 ?
O6 C41H 1.3360(18) . ?
O6 Gd1 2.3567(10) 2_666 ?
O3 C10Y 1.2648(19) . ?
O10 C27L 1.2587(19) . ?
O5 C42J 1.4451(19) . ?
O5 Gd1 2.4555(11) 2_666 ?
O9 C25P 1.2669(19) . ?
O7 C35N 1.4408(19) . ?
O2 C8U 1.256(2) . ?
O12 C44 1.221(2) . ?
O4A C16 1.361(2) . ?
O4A C17P 1.428(2) . ?
O1B C2C 1.355(2) . ?
O1B C1D 1.435(2) . ?
O11C C29W 1.362(2) . ?
O11C C34M 1.409(2) . ?
O8D C19 1.363(3) . ?
O8D C18S 1.433(2) . ?
O13E C47J 1.224(3) . ?
N1F C44 1.329(2) . ?
N1F C45Q 1.425(3) . ?
N1F C46R 1.450(3) . ?
C40G C39O 1.391(2) . ?
C40G C41H 1.401(2) . ?
C40G C42J 1.502(2) . ?
C41H C36I 1.401(2) . ?
C36I C37X 1.389(2) . ?
C36I C35N 1.500(2) . ?
C42J H42A 0.9900 . ?
C42J H42B 0.9900 . ?
C9K C8U 1.400(2) . ?
C9K C10Y 1.406(2) . ?
C9K H9K 0.9500 . ?
C27L C26M 1.404(2) . ?
C27L C28R 1.504(2) . ?
C26M C25P 1.400(2) . ?
C26M H26M 0.9500 . ?
C35N H35A 0.9900 . ?
C35N H35B 0.9900 . ?
C39O C38 1.390(3) . ?
C39O H39O 0.9500 . ?
C25P C24 1.507(2) . ?
C11Q C12S 1.394(2) . ?
C11Q C16 1.412(2) . ?
C11Q C10Y 1.512(2) . ?
C28R C33T 1.394(2) . ?
C28R C29W 1.404(2) . ?
C12S C13 1.386(2) . ?
C12S H12S 0.9500 . ?
C33T C32 1.389(2) . ?
C33T H33T 0.9500 . ?
C8U C7Z 1.505(2) . ?
C6V C5 1.387(3) . ?
C6V C7Z 1.394(2) . ?
C6V H6V 0.9500 . ?
C29W C30 1.397(2) . ?
C37X C38 1.395(3) . ?
C37X H37X 0.9500 . ?
C7Z C2C 1.409(3) . ?
C13 C14B 1.385(2) . ?
C13 H13 0.9500 . ?
C38 C43L 1.509(2) . ?
C32 C31A 1.385(3) . ?
C32 H32 0.9500 . ?
C24 C23 1.392(3) . ?
C24 C19 1.407(3) . ?
C5 C4F 1.385(3) . ?
C5 H5 0.9500 . ?
C44 H44 0.9500 . ?
C30 C31A 1.385(3) . ?
C30 H30 0.9500 . ?
C16 C15G 1.393(2) . ?
C23 C22K 1.390(3) . ?
C23 H23 0.9500 . ?
C19 C20H 1.402(3) . ?
C31A H31A 0.9500 . ?
C14B C15G 1.384(3) . ?
C14B H14B 0.9500 . ?
C2C C3I 1.400(2) . ?
C1D H1D1 0.9800 . ?
C1D H1D2 0.9800 . ?
C1D H1D3 0.9800 . ?
N2E C47J 1.337(3) . ?
N2E C49T 1.444(4) . ?
N2E C48O 1.446(3) . ?
C4F C3I 1.381(3) . ?
C4F H4F 0.9500 . ?
C15G H15G 0.9500 . ?
C20H C21N 1.381(4) . ?
C20H H20H 0.9500 . ?
C3I H3I 0.9500 . ?
C47J H47J 0.9500 . ?
C22K C21N 1.374(4) . ?
C22K H22K 0.9500 . ?
C43L H43A 0.9800 . ?
C43L H43B 0.9800 . ?
C43L H43C 0.9800 . ?
C34M H34A 0.9800 . ?
C34M H34B 0.9800 . ?
C34M H34C 0.9800 . ?
C21N H21N 0.9500 . ?
C48O H48A 0.9800 . ?
C48O H48B 0.9800 . ?
C48O H48C 0.9800 . ?
C17P H17A 0.9800 . ?
C17P H17B 0.9800 . ?
C17P H17C 0.9800 . ?
C45Q H45A 0.9800 . ?
C45Q H45B 0.9800 . ?
C45Q H45C 0.9800 . ?
C46R H46A 0.9800 . ?
C46R H46B 0.9800 . ?
C46R H46C 0.9800 . ?
C18S H18A 0.9800 . ?
C18S H18B 0.9800 . ?
C18S H18C 0.9800 . ?
C49T H49A 0.9800 . ?
C49T H49B 0.9800 . ?
C49T H49C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Gd1 O6 84.50(4) . . ?
O2 Gd1 O9 105.20(4) . . ?
O6 Gd1 O9 142.72(4) . . ?
O2 Gd1 O6 140.60(4) . 2_666 ?
O6 Gd1 O6 66.17(4) . 2_666 ?
O9 Gd1 O6 86.00(4) . 2_666 ?
O2 Gd1 O10 69.58(4) . . ?
O6 Gd1 O10 78.95(4) . . ?
O9 Gd1 O10 71.48(4) . . ?
O6 Gd1 O10 79.05(4) 2_666 . ?
O2 Gd1 O3 71.78(4) . . ?
O6 Gd1 O3 140.19(4) . . ?
O9 Gd1 O3 75.80(4) . . ?
O6 Gd1 O3 146.94(4) 2_666 . ?
O10 Gd1 O3 119.26(4) . . ?
O2 Gd1 O5 146.10(4) . 2_666 ?
O6 Gd1 O5 115.65(4) . 2_666 ?
O9 Gd1 O5 75.85(4) . 2_666 ?
O6 Gd1 O5 73.00(4) 2_666 2_666 ?
O10 Gd1 O5 138.02(4) . 2_666 ?
O3 Gd1 O5 75.87(4) . 2_666 ?
O2 Gd1 O7 80.20(5) . . ?
O6 Gd1 O7 70.56(4) . . ?
O9 Gd1 O7 145.92(4) . . ?
O6 Gd1 O7 111.45(4) 2_666 . ?
O10 Gd1 O7 138.71(4) . . ?
O3 Gd1 O7 74.14(4) . . ?
O5 Gd1 O7 81.54(4) 2_666 . ?
O2 Gd1 Gd1 113.97(3) . 2_666 ?
O6 Gd1 Gd1 33.25(3) . 2_666 ?
O9 Gd1 Gd1 115.52(3) . 2_666 ?
O6 Gd1 Gd1 32.92(3) 2_666 2_666 ?
O10 Gd1 Gd1 76.83(3) . 2_666 ?
O3 Gd1 Gd1 163.47(3) . 2_666 ?
O5 Gd1 Gd1 94.70(3) 2_666 2_666 ?
O7 Gd1 Gd1 91.23(3) . 2_666 ?
C41H O6 Gd1 123.26(9) . . ?
C41H O6 Gd1 122.90(9) . 2_666 ?
Gd1 O6 Gd1 113.84(4) . 2_666 ?
C10Y O3 Gd1 136.44(10) . . ?
C27L O10 Gd1 136.53(10) . . ?
C42J O5 Gd1 121.58(9) . 2_666 ?
C25P O9 Gd1 137.31(10) . . ?
C35N O7 Gd1 128.50(9) . . ?
C8U O2 Gd1 136.58(11) . . ?
C16 O4A C17P 118.16(15) . . ?
C2C O1B C1D 118.23(15) . . ?
C29W O11C C34M 117.99(15) . . ?
C19 O8D C18S 118.6(2) . . ?
C44 N1F C45Q 121.72(17) . . ?
C44 N1F C46R 121.47(19) . . ?
C45Q N1F C46R 116.7(2) . . ?
C39O C40G C41H 119.26(15) . . ?
C39O C40G C42J 124.20(15) . . ?
C41H C40G C42J 116.54(14) . . ?
O6 C41H C40G 119.48(14) . . ?
O6 C41H C36I 120.23(14) . . ?
C40G C41H C36I 120.29(14) . . ?
C37X C36I C41H 118.75(15) . . ?
C37X C36I C35N 122.57(15) . . ?
C41H C36I C35N 118.62(14) . . ?
O5 C42J C40G 112.18(13) . . ?
O5 C42J H42A 109.2 . . ?
C40G C42J H42A 109.2 . . ?
O5 C42J H42B 109.2 . . ?
C40G C42J H42B 109.2 . . ?
H42A C42J H42B 107.9 . . ?
C8U C9K C10Y 123.19(15) . . ?
C8U C9K H9K 118.4 . . ?
C10Y C9K H9K 118.4 . . ?
O10 C27L C26M 124.82(15) . . ?
O10 C27L C28R 114.76(14) . . ?
C26M C27L C28R 120.33(14) . . ?
C25P C26M C27L 122.92(14) . . ?
C25P C26M H26M 118.5 . . ?
C27L C26M H26M 118.5 . . ?
O7 C35N C36I 111.89(13) . . ?
O7 C35N H35A 109.2 . . ?
C36I C35N H35A 109.2 . . ?
O7 C35N H35B 109.2 . . ?
C36I C35N H35B 109.2 . . ?
H35A C35N H35B 107.9 . . ?
C38 C39O C40G 121.51(16) . . ?
C38 C39O H39O 119.2 . . ?
C40G C39O H39O 119.2 . . ?
O9 C25P C26M 125.01(15) . . ?
O9 C25P C24 114.87(14) . . ?
C26M C25P C24 120.01(14) . . ?
C12S C11Q C16 117.56(14) . . ?
C12S C11Q C10Y 116.11(13) . . ?
C16 C11Q C10Y 126.32(14) . . ?
C33T C28R C29W 118.49(15) . . ?
C33T C28R C27L 116.10(14) . . ?
C29W C28R C27L 125.36(15) . . ?
C13 C12S C11Q 122.38(15) . . ?
C13 C12S H12S 118.8 . . ?
C11Q C12S H12S 118.8 . . ?
C32 C33T C28R 121.74(16) . . ?
C32 C33T H33T 119.1 . . ?
C28R C33T H33T 119.1 . . ?
O2 C8U C9K 125.31(15) . . ?
O2 C8U C7Z 114.42(14) . . ?
C9K C8U C7Z 120.23(14) . . ?
C5 C6V C7Z 121.72(19) . . ?
C5 C6V H6V 119.1 . . ?
C7Z C6V H6V 119.1 . . ?
O11C C29W C30 123.05(15) . . ?
O11C C29W C28R 116.99(15) . . ?
C30 C29W C28R 119.95(16) . . ?
C36I C37X C38 122.01(16) . . ?
C36I C37X H37X 119.0 . . ?
C38 C37X H37X 119.0 . . ?
O3 C10Y C9K 124.54(14) . . ?
O3 C10Y C11Q 115.02(13) . . ?
C9K C10Y C11Q 120.40(14) . . ?
C6V C7Z C2C 118.55(16) . . ?
C6V C7Z C8U 116.47(16) . . ?
C2C C7Z C8U 124.81(15) . . ?
C14B C13 C12S 118.93(16) . . ?
C14B C13 H13 120.5 . . ?
C12S C13 H13 120.5 . . ?
C39O C38 C37X 118.15(16) . . ?
C39O C38 C43L 121.33(17) . . ?
C37X C38 C43L 120.49(17) . . ?
C31A C32 C33T 118.91(17) . . ?
C31A C32 H32 120.5 . . ?
C33T C32 H32 120.5 . . ?
C23 C24 C19 118.61(17) . . ?
C23 C24 C25P 116.08(16) . . ?
C19 C24 C25P 125.26(18) . . ?
C4F C5 C6V 119.00(19) . . ?
C4F C5 H5 120.5 . . ?
C6V C5 H5 120.5 . . ?
O12 C44 N1F 124.23(18) . . ?
O12 C44 H44 117.9 . . ?
N1F C44 H44 117.9 . . ?
C31A C30 C29W 120.11(16) . . ?
C31A C30 H30 119.9 . . ?
C29W C30 H30 119.9 . . ?
O4A C16 C15G 122.54(15) . . ?
O4A C16 C11Q 117.25(14) . . ?
C15G C16 C11Q 120.21(15) . . ?
C22K C23 C24 121.6(2) . . ?
C22K C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
O8D C19 C20H 123.5(2) . . ?
O8D C19 C24 117.15(17) . . ?
C20H C19 C24 119.3(2) . . ?
C30 C31A C32 120.79(17) . . ?
C30 C31A H31A 119.6 . . ?
C32 C31A H31A 119.6 . . ?
C15G C14B C13 120.51(16) . . ?
C15G C14B H14B 119.7 . . ?
C13 C14B H14B 119.7 . . ?
O1B C2C C3I 122.74(18) . . ?
O1B C2C C7Z 117.84(15) . . ?
C3I C2C C7Z 119.41(18) . . ?
O1B C1D H1D1 109.5 . . ?
O1B C1D H1D2 109.5 . . ?
H1D1 C1D H1D2 109.5 . . ?
O1B C1D H1D3 109.5 . . ?
H1D1 C1D H1D3 109.5 . . ?
H1D2 C1D H1D3 109.5 . . ?
C47J N2E C49T 121.6(3) . . ?
C47J N2E C48O 120.1(2) . . ?
C49T N2E C48O 117.9(2) . . ?
C3I C4F C5 120.75(18) . . ?
C3I C4F H4F 119.6 . . ?
C5 C4F H4F 119.6 . . ?
C14B C15G C16 120.39(16) . . ?
C14B C15G H15G 119.8 . . ?
C16 C15G H15G 119.8 . . ?
C21N C20H C19 120.4(2) . . ?
C21N C20H H20H 119.8 . . ?
C19 C20H H20H 119.8 . . ?
C4F C3I C2C 120.4(2) . . ?
C4F C3I H3I 119.8 . . ?
C2C C3I H3I 119.8 . . ?
O13E C47J N2E 124.6(2) . . ?
O13E C47J H47J 117.7 . . ?
N2E C47J H47J 117.7 . . ?
C21N C22K C23 119.1(2) . . ?
C21N C22K H22K 120.4 . . ?
C23 C22K H22K 120.4 . . ?
C38 C43L H43A 109.5 . . ?
C38 C43L H43B 109.5 . . ?
H43A C43L H43B 109.5 . . ?
C38 C43L H43C 109.5 . . ?
H43A C43L H43C 109.5 . . ?
H43B C43L H43C 109.5 . . ?
O11C C34M H34A 109.5 . . ?
O11C C34M H34B 109.5 . . ?
H34A C34M H34B 109.5 . . ?
O11C C34M H34C 109.5 . . ?
H34A C34M H34C 109.5 . . ?
H34B C34M H34C 109.5 . . ?
C22K C21N C20H 120.9(2) . . ?
C22K C21N H21N 119.6 . . ?
C20H C21N H21N 119.6 . . ?
N2E C48O H48A 109.5 . . ?
N2E C48O H48B 109.5 . . ?
H48A C48O H48B 109.5 . . ?
N2E C48O H48C 109.5 . . ?
H48A C48O H48C 109.5 . . ?
H48B C48O H48C 109.5 . . ?
O4A C17P H17A 109.5 . . ?
O4A C17P H17B 109.5 . . ?
H17A C17P H17B 109.5 . . ?
O4A C17P H17C 109.5 . . ?
H17A C17P H17C 109.5 . . ?
H17B C17P H17C 109.5 . . ?
N1F C45Q H45A 109.5 . . ?
N1F C45Q H45B 109.5 . . ?
H45A C45Q H45B 109.5 . . ?
N1F C45Q H45C 109.5 . . ?
H45A C45Q H45C 109.5 . . ?
H45B C45Q H45C 109.5 . . ?
N1F C46R H46A 109.5 . . ?
N1F C46R H46B 109.5 . . ?
H46A C46R H46B 109.5 . . ?
N1F C46R H46C 109.5 . . ?
H46A C46R H46C 109.5 . . ?
H46B C46R H46C 109.5 . . ?
O8D C18S H18A 109.5 . . ?
O8D C18S H18B 109.5 . . ?
H18A C18S H18B 109.5 . . ?
O8D C18S H18C 109.5 . . ?
H18A C18S H18C 109.5 . . ?
H18B C18S H18C 109.5 . . ?
N2E C49T H49A 109.5 . . ?
N2E C49T H49B 109.5 . . ?
H49A C49T H49B 109.5 . . ?
N2E C49T H49C 109.5 . . ?
H49A C49T H49C 109.5 . . ?
H49B C49T H49C 109.5 . . ?

_refine_diff_density_max         0.797
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.061

####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1523364'
_audit_update_record             
;
2016-12-17 deposited with the CCDC.
2017-12-07 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         'C98 H106 Dy2 N4 O26'
_chemical_formula_sum            'C98 H106 Dy2 N4 O26'
_chemical_formula_weight         2080.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.8592(12)
_cell_length_b                   13.9064(12)
_cell_length_c                   15.0798(13)
_cell_angle_alpha                64.6920(10)
_cell_angle_beta                 64.8500(10)
_cell_angle_gamma                85.9470(10)
_cell_volume                     2356.3(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8997
_cell_measurement_theta_min      2.72
_cell_measurement_theta_max      25.05

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_F_000             1062
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    1.652
_shelx_estimated_absorpt_T_min   0.755
_shelx_estimated_absorpt_T_max   0.802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7553
_exptl_absorpt_correction_T_max  0.8017
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22854
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.635
_diffrn_reflns_theta_max         25.062
_diffrn_reflns_theta_full        25.062
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             8327
_reflns_number_gt                7893
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_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)+(0.0360P)²+3.1307P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8327
_refine_ls_number_parameters     595
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_ref         0.0752
_refine_ls_wR_factor_gt          0.0741
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_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
Dy1 Dy 0.55937(2) 0.41977(2) 0.10206(2) 0.01383(6) Uani 1 1 d . . . . .
O3 O 0.43419(18) 0.3460(2) 0.28201(18) 0.0246(5) Uani 1 1 d . . . . .
O10 O 0.43447(18) 0.29006(17) 0.13442(19) 0.0211(5) Uani 1 1 d . . . . .
O9 O 0.64993(17) 0.28032(17) 0.07494(18) 0.0196(5) Uani 1 1 d . . . . .
O2 O 0.65280(17) 0.37477(17) 0.20942(17) 0.0179(5) Uani 1 1 d . . . . .
O5 O 0.74443(17) 0.50394(18) -0.02430(18) 0.0194(5) Uani 1 1 d . . . . .
O7 O 0.56169(18) 0.57080(18) 0.14313(19) 0.0222(5) Uani 1 1 d . . . . .
O6 O 0.42690(16) 0.52202(16) 0.07185(17) 0.0145(4) Uani 1 1 d . . . . .
O1 O 0.6418(2) 0.1632(2) 0.5075(2) 0.0345(7) Uani 1 1 d . . . . .
O11 O 0.6324(2) -0.0426(2) 0.1861(3) 0.0419(7) Uani 1 1 d . . . . .
O4 O 0.3900(2) 0.0824(2) 0.5570(2) 0.0326(6) Uani 1 1 d . . . . .
O8 O 0.3655(2) 0.0274(2) 0.1138(2) 0.0316(6) Uani 1 1 d . . . . .
C10 C 0.4343(3) 0.2907(3) 0.3733(3) 0.0190(7) Uani 1 1 d . . . . .
C9 C 0.5258(3) 0.2808(3) 0.3926(3) 0.0210(7) Uani 1 1 d . . . . .
H9 H 0.5166 0.2436 0.4643 0.025 Uiso 1 1 calc R U . . .
C8 C 0.6302(3) 0.3239(2) 0.3099(3) 0.0183(7) Uani 1 1 d . . . . .
C7 C 0.7246(3) 0.3150(3) 0.3368(3) 0.0182(7) Uani 1 1 d . . . . .
C2 C 0.7301(3) 0.2374(3) 0.4319(3) 0.0233(7) Uani 1 1 d . . . . .
C6 C 0.8149(3) 0.3910(3) 0.2589(3) 0.0197(7) Uani 1 1 d . . . . .
H6 H 0.8132 0.4425 0.1952 0.024 Uiso 1 1 calc R U . . .
C33 C 0.2891(3) 0.0506(3) 0.1924(3) 0.0238(7) Uani 1 1 d . . . . .
C28 C 0.3192(3) 0.1327(2) 0.2096(3) 0.0189(7) Uani 1 1 d . . . . .
C27 C 0.4308(3) 0.1924(3) 0.1535(3) 0.0193(7) Uani 1 1 d . . . . .
C26 C 0.5210(3) 0.1389(3) 0.1304(3) 0.0199(7) Uani 1 1 d . . . . .
H26 H 0.5109 0.0680 0.1432 0.024 Uiso 1 1 calc R U . . .
C25 C 0.6254(3) 0.1871(3) 0.0891(3) 0.0183(7) Uani 1 1 d . . . . .
C24 C 0.7203(3) 0.1306(3) 0.0500(3) 0.0239(8) Uani 1 1 d . . . . .
C23 C 0.8123(3) 0.1960(3) -0.0416(3) 0.0282(8) Uani 1 1 d . . . . .
H23 H 0.8132 0.2701 -0.0713 0.034 Uiso 1 1 calc R U . . .
C36 C 0.7575(3) 0.4938(3) -0.1868(3) 0.0186(7) Uani 1 1 d . . . . .
C35 C 0.7782(3) 0.5621(3) -0.1409(3) 0.0196(7) Uani 1 1 d . . . . .
H35A H 0.8545 0.5881 -0.1772 0.023 Uiso 1 1 calc R U . . .
H35B H 0.7400 0.6239 -0.1555 0.023 Uiso 1 1 calc R U . . .
C40 C 0.4920(3) 0.6532(3) 0.1401(3) 0.0200(7) Uani 1 1 d . . . . .
H40A H 0.5145 0.7064 0.0651 0.024 Uiso 1 1 calc R U . . .
H40B H 0.4988 0.6889 0.1806 0.024 Uiso 1 1 calc R U . . .
C39 C 0.3768(3) 0.6082(3) 0.1878(3) 0.0190(7) Uani 1 1 d . . . . .
C41 C 0.2945(3) 0.6309(3) 0.2668(3) 0.0228(7) Uani 1 1 d . . . . .
H41 H 0.3122 0.6714 0.2948 0.027 Uiso 1 1 calc R U . . .
C38 C 0.3501(3) 0.5450(2) 0.1482(3) 0.0160(7) Uani 1 1 d . . . . .
C5 C 0.9070(3) 0.3925(3) 0.2729(3) 0.0268(8) Uani 1 1 d . . . . .
H5 H 0.9656 0.4451 0.2201 0.032 Uiso 1 1 calc R U . . .
C4 C 0.9108(3) 0.3154(3) 0.3661(3) 0.0296(8) Uani 1 1 d . . . . .
H4 H 0.9726 0.3156 0.3760 0.036 Uiso 1 1 calc R U . . .
C3 C 0.8235(3) 0.2376(3) 0.4449(3) 0.0286(8) Uani 1 1 d . . . . .
H3 H 0.8273 0.1852 0.5071 0.034 Uiso 1 1 calc R U . . .
C16 C 0.3057(3) 0.1360(3) 0.5539(3) 0.0260(8) Uani 1 1 d . . . . .
C11 C 0.3254(3) 0.2375(3) 0.4653(3) 0.0206(7) Uani 1 1 d . . . . .
C12 C 0.2380(3) 0.2893(3) 0.4568(3) 0.0265(8) Uani 1 1 d . . . . .
H12 H 0.2502 0.3549 0.3968 0.032 Uiso 1 1 calc R U . . .
C13 C 0.1336(3) 0.2465(4) 0.5344(3) 0.0345(9) Uani 1 1 d . . . . .
H13 H 0.0764 0.2823 0.5265 0.041 Uiso 1 1 calc R U . . .
C14 C 0.1156(3) 0.1498(4) 0.6240(3) 0.0379(10) Uani 1 1 d . . . . .
H14 H 0.0458 0.1214 0.6782 0.046 Uiso 1 1 calc R U . . .
C15 C 0.1999(3) 0.0947(3) 0.6340(3) 0.0346(9) Uani 1 1 d . . . . .
H15 H 0.1864 0.0294 0.6947 0.042 Uiso 1 1 calc R U . . .
C19 C 0.7219(3) 0.0190(3) 0.0958(4) 0.0353(9) Uani 1 1 d . . . . .
C42 C 0.1870(3) 0.5952(3) 0.3054(3) 0.0267(8) Uani 1 1 d . . . . .
C37 C 0.8373(3) 0.4674(3) -0.2642(3) 0.0242(8) Uani 1 1 d . . . . .
H37 H 0.9089 0.4923 -0.2892 0.029 Uiso 1 1 calc R U . . .
C43 C 0.0997(3) 0.6273(4) 0.3855(4) 0.0414(10) Uani 1 1 d . . . . .
H43A H 0.0307 0.6009 0.3980 0.062 Uiso 1 1 calc R U . . .
H43B H 0.1072 0.7042 0.3564 0.062 Uiso 1 1 calc R U . . .
H43C H 0.1056 0.5973 0.4531 0.062 Uiso 1 1 calc R U . . .
C29 C 0.2418(3) 0.1598(3) 0.2884(3) 0.0219(7) Uani 1 1 d . . . . .
H29 H 0.2606 0.2155 0.2991 0.026 Uiso 1 1 calc R U . . .
C30 C 0.1378(3) 0.1063(3) 0.3511(3) 0.0281(8) Uani 1 1 d . . . . .
H30 H 0.0880 0.1245 0.4044 0.034 Uiso 1 1 calc R U . . .
C31 C 0.1093(3) 0.0253(3) 0.3330(3) 0.0293(8) Uani 1 1 d . . . . .
H31 H 0.0396 -0.0109 0.3743 0.035 Uiso 1 1 calc R U . . .
C32 C 0.1834(3) -0.0024(3) 0.2544(3) 0.0282(8) Uani 1 1 d . . . . .
H32 H 0.1631 -0.0565 0.2426 0.034 Uiso 1 1 calc R U . . .
C20 C 0.8132(4) -0.0230(4) 0.0477(5) 0.0499(12) Uani 1 1 d . . . . .
H20 H 0.8145 -0.0968 0.0777 0.060 Uiso 1 1 calc R U . . .
C1 C 0.6477(4) 0.0783(4) 0.6006(4) 0.0578(15) Uani 1 1 d . . . . .
H1A H 0.7031 0.0371 0.5772 0.087 Uiso 1 1 calc R U . . .
H1B H 0.5799 0.0327 0.6469 0.087 Uiso 1 1 calc R U . . .
H1C H 0.6642 0.1080 0.6403 0.087 Uiso 1 1 calc R U . . .
C17 C 0.3699(4) -0.0296(3) 0.6303(3) 0.0397(10) Uani 1 1 d . . . . .
H17A H 0.3415 -0.0383 0.7039 0.060 Uiso 1 1 calc R U . . .
H17B H 0.4358 -0.0601 0.6130 0.060 Uiso 1 1 calc R U . . .
H17C H 0.3188 -0.0654 0.6232 0.060 Uiso 1 1 calc R U . . .
C18 C 0.6305(5) -0.1569(3) 0.2353(5) 0.0646(16) Uani 1 1 d . . . . .
H18A H 0.6416 -0.1835 0.1830 0.097 Uiso 1 1 calc R U . . .
H18B H 0.5621 -0.1896 0.2971 0.097 Uiso 1 1 calc R U . . .
H18C H 0.6866 -0.1740 0.2587 0.097 Uiso 1 1 calc R U . . .
C34 C 0.3494(4) -0.0720(3) 0.1148(4) 0.0455(11) Uani 1 1 d . . . . .
H34A H 0.3313 -0.1287 0.1864 0.068 Uiso 1 1 calc R U . . .
H34B H 0.4141 -0.0828 0.0631 0.068 Uiso 1 1 calc R U . . .
H34C H 0.2918 -0.0722 0.0954 0.068 Uiso 1 1 calc R U . . .
C22 C 0.9018(3) 0.1534(4) -0.0893(4) 0.0424(11) Uani 1 1 d . . . . .
H22 H 0.9614 0.1983 -0.1513 0.051 Uiso 1 1 calc R U . . .
C21 C 0.9020(4) 0.0447(4) -0.0445(5) 0.0526(13) Uani 1 1 d . . . . .
H21 H 0.9624 0.0159 -0.0761 0.063 Uiso 1 1 calc R U . . .
O13 O 0.9203(2) 0.4131(2) -0.0266(2) 0.0421(7) Uani 1 1 d . . . . .
N2 N 0.9839(2) 0.2789(2) 0.0765(2) 0.0268(7) Uani 1 1 d . . . . .
C49 C 0.9040(4) 0.3293(4) 0.0548(4) 0.0448(11) Uani 1 1 d . . . . .
H49 H 0.8332 0.2986 0.1040 0.054 Uiso 1 1 calc R U . . .
C48 C 1.0913(4) 0.3216(5) 0.0100(6) 0.089(2) Uani 1 1 d . . . . .
H48A H 1.0968 0.3975 -0.0324 0.134 Uiso 1 1 calc R U . . .
H48B H 1.1230 0.2881 -0.0379 0.134 Uiso 1 1 calc R U . . .
H48C H 1.1285 0.3088 0.0543 0.134 Uiso 1 1 calc R U . . .
C47 C 0.9553(6) 0.1831(5) 0.1761(5) 0.108(3) Uani 1 1 d . . . . .
H47A H 0.8784 0.1674 0.2160 0.162 Uiso 1 1 calc R U . . .
H47B H 0.9848 0.1931 0.2193 0.162 Uiso 1 1 calc R U . . .
H47C H 0.9836 0.1245 0.1599 0.162 Uiso 1 1 calc R U . . .
O12 O 0.3163(3) 0.3799(2) 0.7815(3) 0.0531(9) Uani 1 1 d . . . . .
N1 N 0.2915(3) 0.4382(3) 0.6286(4) 0.0500(10) Uani 1 1 d . . . . .
C44 C 0.3257(6) 0.5148(5) 0.5161(5) 0.0798(19) Uani 1 1 d . . . . .
H44A H 0.3917 0.5576 0.4908 0.120 Uiso 1 1 calc R U . . .
H44B H 0.2713 0.5605 0.5101 0.120 Uiso 1 1 calc R U . . .
H44C H 0.3369 0.4773 0.4726 0.120 Uiso 1 1 calc R U . . .
C45 C 0.1902(4) 0.3688(4) 0.6840(5) 0.0608(15) Uani 1 1 d . . . . .
H45A H 0.1727 0.3289 0.7601 0.091 Uiso 1 1 calc R U . . .
H45B H 0.1966 0.3199 0.6527 0.091 Uiso 1 1 calc R U . . .
H45C H 0.1344 0.4116 0.6758 0.091 Uiso 1 1 calc R U . . .
C46 C 0.3437(4) 0.4389(4) 0.6850(5) 0.0493(13) Uani 1 1 d . . . . .
H46 H 0.4056 0.4881 0.6480 0.059 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O3 2.301(2) . ?
Dy1 O6 2.313(2) 2_665 ?
Dy1 O6 2.321(2) . ?
Dy1 O9 2.324(2) . ?
Dy1 O10 2.336(2) . ?
Dy1 O2 2.343(2) . ?
Dy1 O7 2.436(2) . ?
Dy1 O5 2.438(2) . ?
Dy1 Dy1 3.8827(3) 2_665 ?
O3 C10 1.258(4) . ?
O10 C27 1.263(4) . ?
O9 C25 1.267(4) . ?
O2 C8 1.268(4) . ?
O5 C35 1.450(4) . ?
O7 C40 1.444(4) . ?
O6 C38 1.336(4) . ?
O6 Dy1 2.313(2) 2_665 ?
O1 C2 1.359(4) . ?
O1 C1 1.428(5) . ?
O11 C19 1.358(5) . ?
O11 C18 1.435(5) . ?
O4 C16 1.347(4) . ?
O4 C17 1.432(4) . ?
O8 C33 1.357(4) . ?
O8 C34 1.408(4) . ?
C10 C9 1.402(5) . ?
C10 C11 1.500(5) . ?
C9 C8 1.399(5) . ?
C9 H9 0.9300 . ?
C8 C7 1.509(4) . ?
C7 C6 1.392(4) . ?
C7 C2 1.408(5) . ?
C2 C3 1.390(5) . ?
C6 C5 1.382(5) . ?
C6 H6 0.9300 . ?
C33 C28 1.399(5) . ?
C33 C32 1.400(5) . ?
C28 C29 1.396(5) . ?
C28 C27 1.505(5) . ?
C27 C26 1.399(5) . ?
C26 C25 1.395(5) . ?
C26 H26 0.9300 . ?
C25 C24 1.512(5) . ?
C24 C23 1.398(5) . ?
C24 C19 1.406(5) . ?
C23 C22 1.381(5) . ?
C23 H23 0.9300 . ?
C36 C37 1.390(5) . ?
C36 C38 1.401(4) 2_665 ?
C36 C35 1.493(5) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C40 C39 1.497(5) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C39 C41 1.391(5) . ?
C39 C38 1.396(5) . ?
C41 C42 1.388(5) . ?
C41 H41 0.9300 . ?
C38 C36 1.401(4) 2_665 ?
C5 C4 1.376(5) . ?
C5 H5 0.9300 . ?
C4 C3 1.382(5) . ?
C4 H4 0.9300 . ?
C3 H3 0.9300 . ?
C16 C15 1.399(5) . ?
C16 C11 1.409(5) . ?
C11 C12 1.391(5) . ?
C12 C13 1.380(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.380(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.378(6) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C19 C20 1.395(6) . ?
C42 C37 1.392(5) 2_665 ?
C42 C43 1.505(5) . ?
C37 C42 1.392(5) 2_665 ?
C37 H37 0.9300 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C29 C30 1.384(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.385(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.381(5) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C20 C21 1.388(7) . ?
C20 H20 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C22 C21 1.367(7) . ?
C22 H22 0.9300 . ?
C21 H21 0.9300 . ?
O13 C49 1.222(5) . ?
N2 C49 1.352(5) . ?
N2 C48 1.386(6) . ?
N2 C47 1.431(6) . ?
C49 H49 0.9300 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
O12 C46 1.221(6) . ?
N1 C46 1.333(6) . ?
N1 C44 1.442(7) . ?
N1 C45 1.451(7) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46 0.9300 . ?

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
O3 Dy1 O6 141.19(8) . 2_665 ?
O3 Dy1 O6 84.45(7) . . ?
O6 Dy1 O6 66.19(8) 2_665 . ?
O3 Dy1 O9 105.98(8) . . ?
O6 Dy1 O9 85.86(7) 2_665 . ?
O6 Dy1 O9 142.72(7) . . ?
O3 Dy1 O10 69.74(8) . . ?
O6 Dy1 O10 79.69(8) 2_665 . ?
O6 Dy1 O10 78.80(7) . . ?
O9 Dy1 O10 72.03(8) . . ?
O3 Dy1 O2 72.34(8) . . ?
O6 Dy1 O2 145.94(7) 2_665 . ?
O6 Dy1 O2 140.57(7) . . ?
O9 Dy1 O2 75.65(8) . . ?
O10 Dy1 O2 119.70(8) . . ?
O3 Dy1 O7 80.18(8) . . ?
O6 Dy1 O7 110.94(7) 2_665 . ?
O6 Dy1 O7 70.86(7) . . ?
O9 Dy1 O7 145.39(7) . . ?
O10 Dy1 O7 138.94(8) . . ?
O2 Dy1 O7 74.02(7) . . ?
O3 Dy1 O5 144.98(8) . . ?
O6 Dy1 O5 73.40(7) 2_665 . ?
O6 Dy1 O5 115.84(7) . . ?
O9 Dy1 O5 75.76(8) . . ?
O10 Dy1 O5 139.08(8) . . ?
O2 Dy1 O5 74.43(7) . . ?
O7 Dy1 O5 80.38(8) . . ?
O3 Dy1 Dy1 113.98(6) . 2_665 ?
O6 Dy1 Dy1 33.16(5) 2_665 2_665 ?
O6 Dy1 Dy1 33.03(5) . 2_665 ?
O9 Dy1 Dy1 115.64(6) . 2_665 ?
O10 Dy1 Dy1 77.13(6) . 2_665 ?
O2 Dy1 Dy1 162.82(5) . 2_665 ?
O7 Dy1 Dy1 90.97(5) . 2_665 ?
O5 Dy1 Dy1 95.19(5) . 2_665 ?
C10 O3 Dy1 136.7(2) . . ?
C27 O10 Dy1 136.1(2) . . ?
C25 O9 Dy1 137.0(2) . . ?
C8 O2 Dy1 136.8(2) . . ?
C35 O5 Dy1 121.53(17) . . ?
C40 O7 Dy1 129.06(18) . . ?
C38 O6 Dy1 123.36(18) . 2_665 ?
C38 O6 Dy1 122.83(18) . . ?
Dy1 O6 Dy1 113.81(8) 2_665 . ?
C2 O1 C1 118.6(3) . . ?
C19 O11 C18 118.9(4) . . ?
C16 O4 C17 118.9(3) . . ?
C33 O8 C34 118.5(3) . . ?
O3 C10 C9 124.7(3) . . ?
O3 C10 C11 114.6(3) . . ?
C9 C10 C11 120.6(3) . . ?
C8 C9 C10 123.5(3) . . ?
C8 C9 H9 118.2 . . ?
C10 C9 H9 118.2 . . ?
O2 C8 C9 123.9(3) . . ?
O2 C8 C7 115.2(3) . . ?
C9 C8 C7 120.9(3) . . ?
C6 C7 C2 117.5(3) . . ?
C6 C7 C8 116.1(3) . . ?
C2 C7 C8 126.4(3) . . ?
O1 C2 C3 122.6(3) . . ?
O1 C2 C7 117.2(3) . . ?
C3 C2 C7 120.2(3) . . ?
C5 C6 C7 122.3(3) . . ?
C5 C6 H6 118.8 . . ?
C7 C6 H6 118.8 . . ?
O8 C33 C28 117.1(3) . . ?
O8 C33 C32 123.2(3) . . ?
C28 C33 C32 119.7(3) . . ?
C29 C28 C33 118.4(3) . . ?
C29 C28 C27 116.0(3) . . ?
C33 C28 C27 125.5(3) . . ?
O10 C27 C26 124.5(3) . . ?
O10 C27 C28 114.9(3) . . ?
C26 C27 C28 120.5(3) . . ?
C25 C26 C27 123.1(3) . . ?
C25 C26 H26 118.5 . . ?
C27 C26 H26 118.5 . . ?
O9 C25 C26 125.0(3) . . ?
O9 C25 C24 114.8(3) . . ?
C26 C25 C24 120.1(3) . . ?
C23 C24 C19 118.3(3) . . ?
C23 C24 C25 116.2(3) . . ?
C19 C24 C25 125.5(3) . . ?
C22 C23 C24 121.7(4) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C37 C36 C38 118.9(3) . 2_665 ?
C37 C36 C35 124.4(3) . . ?
C38 C36 C35 116.7(3) 2_665 . ?
O5 C35 C36 112.2(3) . . ?
O5 C35 H35A 109.2 . . ?
C36 C35 H35A 109.2 . . ?
O5 C35 H35B 109.2 . . ?
C36 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
O7 C40 C39 111.9(3) . . ?
O7 C40 H40A 109.2 . . ?
C39 C40 H40A 109.2 . . ?
O7 C40 H40B 109.2 . . ?
C39 C40 H40B 109.2 . . ?
H40A C40 H40B 107.9 . . ?
C41 C39 C38 118.6(3) . . ?
C41 C39 C40 122.4(3) . . ?
C38 C39 C40 118.9(3) . . ?
C42 C41 C39 122.3(3) . . ?
C42 C41 H41 118.9 . . ?
C39 C41 H41 118.9 . . ?
O6 C38 C39 120.3(3) . . ?
O6 C38 C36 119.2(3) . 2_665 ?
C39 C38 C36 120.5(3) . 2_665 ?
C4 C5 C6 119.2(3) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C5 C4 C3 120.4(3) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
O4 C16 C15 122.9(3) . . ?
O4 C16 C11 118.2(3) . . ?
C15 C16 C11 118.9(3) . . ?
C12 C11 C16 118.5(3) . . ?
C12 C11 C10 116.8(3) . . ?
C16 C11 C10 124.5(3) . . ?
C13 C12 C11 122.1(4) . . ?
C13 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
C12 C13 C14 118.9(4) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C15 C14 C13 120.7(3) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 120.8(4) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
O11 C19 C20 123.4(4) . . ?
O11 C19 C24 117.1(3) . . ?
C20 C19 C24 119.6(4) . . ?
C41 C42 C37 117.8(3) . 2_665 ?
C41 C42 C43 120.8(3) . . ?
C37 C42 C43 121.3(3) 2_665 . ?
C36 C37 C42 121.8(3) . 2_665 ?
C36 C37 H37 119.1 . . ?
C42 C37 H37 119.1 2_665 . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C30 C29 C28 122.0(3) . . ?
C30 C29 H29 119.0 . . ?
C28 C29 H29 119.0 . . ?
C29 C30 C31 118.9(3) . . ?
C29 C30 H30 120.6 . . ?
C31 C30 H30 120.6 . . ?
C32 C31 C30 120.7(3) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C31 C32 C33 120.4(3) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C21 C20 C19 120.3(4) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O4 C17 H17A 109.5 . . ?
O4 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O4 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O11 C18 H18A 109.5 . . ?
O11 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O11 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O8 C34 H34A 109.5 . . ?
O8 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O8 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C21 C22 C23 119.5(4) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C22 C21 C20 120.7(4) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C49 N2 C48 122.1(4) . . ?
C49 N2 C47 118.3(4) . . ?
C48 N2 C47 119.4(5) . . ?
O13 C49 N2 123.1(4) . . ?
O13 C49 H49 118.4 . . ?
N2 C49 H49 118.4 . . ?
N2 C48 H48A 109.5 . . ?
N2 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
N2 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N2 C47 H47A 109.5 . . ?
N2 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
N2 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 N1 C44 121.5(5) . . ?
C46 N1 C45 119.9(5) . . ?
C44 N1 C45 118.2(4) . . ?
N1 C44 H44A 109.5 . . ?
N1 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N1 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N1 C45 H45A 109.5 . . ?
N1 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N1 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O12 C46 N1 124.9(5) . . ?
O12 C46 H46 117.6 . . ?
N1 C46 H46 117.6 . . ?

_refine_diff_density_max         1.616
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.096

