# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_rdpm232_Complex1
_database_code_depnum_ccdc_archive 'CCDC 2085017'
loop_
_audit_author_name
_audit_author_address
'George Whitehead'
;The University of Manchester
United Kingdom
;
_audit_update_record             
;
2021-05-21 deposited with the CCDC.	2021-08-12 downloaded from the CCDC.
;
_manchester_internal_diff_code   FRX(right)
_manchester_internal_coll_name   RDPM232
_manchester_internal_coll_client VP/DPM
_manchester_internal_coll_type   custom
_manchester_internal_coll_frame_time '1 & 4'
_manchester_internal_coll_frame_width 1
_manchester_internal_coll_frame_method '\w scans'
_manchester_internal_coll_user   Ash
_manchester_internal_coll_date   08/09/2020
_manchester_internal_process_user VP
_manchester_internal_process_date 08/09/2020
_manchester_internal_solution_user VP
_manchester_internal_solution_date 15/09/2020
_manchester_internal_refinement_user VP
_manchester_internal_refinement_date 16/09/2020
_manchester_internal_validation_date 10/05/21
_manchester_internal_validation_user GW

_audit_creation_date             2021-05-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        '[Dy(OAd*)2Cl2]'
_chemical_formula_moiety         'C60 H82 Cl2 Dy O2, C24 H48 Na O6, 3(C4 H8 O)'
_chemical_formula_sum            'C96 H154 Cl2 Dy Na O11'
_chemical_formula_weight         1740.57
_chemical_melting_point          ?
_chemical_oxdiff_formula         C68H98ClDyO4
_chemical_oxdiff_usercomment     115_VP
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.39679(13)
_cell_length_b                   46.8821(5)
_cell_length_c                   16.9513(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.0073(11)
_cell_angle_gamma                90
_cell_volume                     9035.02(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17095
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      75.8050
_cell_measurement_theta_min      2.7680
_shelx_estimated_absorpt_T_max   0.645
_shelx_estimated_absorpt_T_min   0.245
_exptl_absorpt_coefficient_mu    5.463
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.612
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.7b (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3716
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-7 -2 2 0.1324
2 -29 -1 0.0576
0 -29 -4 0.0604
-2 -5 -10 0.0809
0 3 11 0.0434
1 -22 7 0.0432
2 -26 4 0.0561
0 28 -4 0.0201
-7 0 -1 0.1271
1 -17 -9 0.0613
2 18 8 0.0364
0 -30 1 0.0642

_exptl_crystal_size_max          0.358
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.088
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-7.3096 -2.2923 2.2318 0.1695 0.1130 0.9790
1.9905 -29.0072 -0.9895 -0.1012 -0.9847 -0.0770
-0.0127 -28.9896 -3.9868 -0.3828 -0.9239 0.1981
-2.0051 -4.9836 -9.9822 -0.9209 -0.0829 0.3283
0.0008 3.0039 10.9772 1.0013 0.0694 -0.0524
0.9915 -21.9969 6.9913 0.6257 -0.7524 -0.0130
2.4591 -26.0595 4.0872 0.3650 -0.9147 -0.1734
0.1001 28.1092 -4.2219 -0.3646 0.9137 -0.1793
-7.3467 0.0929 -0.5125 -0.0789 0.1977 0.9771
1.4507 -16.7287 -9.0618 -0.8300 -0.5547 -0.0590
1.5440 18.0917 8.3601 0.7802 0.5215 -0.3454
-0.0134 -29.9868 1.0032 0.0707 -0.9685 0.1894

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -57
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            50657
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.106
_diffrn_reflns_theta_min         2.778
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      0.00  68.00   1.00    1.00    --    5.00  57.00  30.00   68
  2  ω    -76.00  40.00   1.00    1.00    --  -45.60  57.00  90.00  116
  3  ω    -61.00  44.00   1.00    1.00    --  -45.60  57.00 150.00  105
  4  ω   -158.00-115.00   1.00    4.00    -- -107.20 -57.00-150.00   43
  5  ω   -196.00-163.00   1.00    4.00    -- -107.20 -57.00-150.00   33
  6  ω   -114.00 -62.00   1.00    4.00    -- -107.20  57.00 150.00   52
  7  ω   -136.00-108.00   1.00    4.00    -- -107.20  57.00 120.00   28
  8  ω   -144.00 -19.00   1.00    4.00    -- -107.20  76.00 150.00  125
  9  ω   -139.00 -25.00   1.00    4.00    -- -107.20  57.00 -30.00  114
 10  ω   -132.00 -63.00   1.00    4.00    -- -107.20  76.00-150.00   69
 11  ω   -146.00 -33.00   1.00    4.00    -- -107.20  38.00 -30.00  113
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0043958000
_diffrn_orient_matrix_UB_12      0.0006842000
_diffrn_orient_matrix_UB_13      0.0910308000
_diffrn_orient_matrix_UB_21      -0.0263257000
_diffrn_orient_matrix_UB_22      0.0322253000
_diffrn_orient_matrix_UB_23      -0.0024943000
_diffrn_orient_matrix_UB_31      -0.1328672000
_diffrn_orient_matrix_UB_32      -0.0063589000
_diffrn_orient_matrix_UB_33      -0.0030209000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14786
_reflns_number_total             18249
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.7b (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.7b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.7b (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1370
_refine_ls_number_reflns         18249
_refine_ls_number_restraints     3979
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0463
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0762P)²+2.4280P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1267
_refine_ls_wR_factor_ref         0.1354
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C88-C87
 1.49 with sigma of 0.02
 Na1-O8 \\sim Na1-O8A \\sim Na1-O3 \\sim Na1-O3A \\sim Na1-O7A \\sim Na1-O7
\\sim Na1-O4A \\sim Na1-O4 ~
 Na1-O6 \\sim Na1-O6A \\sim Na1-O5A \\sim Na1-O5
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
O3 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim O4 \\sim C65 \\sim C66 \\sim
C67 \\sim C68 \\sim O5 \\sim C69 \\sim C70 \\sim C71 \\sim C72 \\sim O6 \\sim
C73 \\sim C74 \\sim C75 \\sim C76 \\sim O7 \\sim C77 \\sim C78 \\sim C79 \\sim
C80 \\sim O8 \\sim C81 \\sim C82 \\sim C83 \\sim C84 \\sim O9 \\sim C85 \\sim
C86 \\sim C87 \\sim C88 \\sim O10 \\sim C89 \\sim C90 \\sim C91 \\sim C92 \\sim
O11 \\sim C93 \\sim C94 \\sim C95 \\sim C96 \\sim O3A \\sim C61A \\sim C62A
\\sim C63A \\sim C64A \\sim O4A \\sim C65A \\sim C66A \\sim C67A \\sim C68A
\\sim O5A \\sim C69A \\sim C70A \\sim C71A \\sim C72A \\sim O6A \\sim C73A
\\sim C74A \\sim C75A \\sim C76A \\sim O7A \\sim C77A \\sim C78A \\sim C79A
\\sim C80A \\sim O8A \\sim C81A \\sim C82A \\sim C83A \\sim C84A \\sim O10A
\\sim C89A \\sim C90A \\sim C91A \\sim C92A \\sim O11A \\sim C93A \\sim C94A
\\sim C95A \\sim C96A: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Same fragment restrains
{O3, C61, C62, C63, C64} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O4, C65, C66, C67, C68}
{O3, C61, C62, C63, C64} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O5, C69, C70, C71, C72}
{O3, C61, C62, C63, C64} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O6, C73, C74, C75, C76}
{O3, C61, C62, C63, C64} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O7, C77, C78, C79, C80}
{O3, C61, C62, C63, C64} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O8, C81, C82, C83, C84}
{O3, C61, C62, C63, C64} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O9, C85, C86, C87, C88}
{O3, C61, C62, C63, C64} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O10, C89, C90, C91, C92}
{O3, C61, C62, C63, C64} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O11, C93, C94, C95, C96}
{O3, C61, C62, C63, C64} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O3A, C61A, C62A, C63A, C64A}
{O3, C61, C62, C63, C64} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O4A, C65A, C66A, C67A, C68A}
{O3, C61, C62, C63, C64} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O5A, C69A, C70A, C71A, C72A}
{O3, C61, C62, C63, C64} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O6A, C73A, C74A, C75A, C76A}
{O3, C61, C62, C63, C64} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O7A, C77A, C78A, C79A, C80A}
{O3, C61, C62, C63, C64} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O8A, C81A, C82A, C83A, C84A}
{O3, C61, C62, C63, C64} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O10A, C89A, C90A, C91A, C92A}
{O3, C61, C62, C63, C64} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O11A, C93A, C94A, C95A, C96A}
5. Others
 Sof(O5)=Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(C71)=
 Sof(H71A)=Sof(H71B)=Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(O6)=Sof(C73)=Sof(H73A)=
 Sof(H73B)=Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(C76)=
 Sof(H76A)=Sof(H76B)=Sof(O8)=Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(C82)=Sof(H82A)=
 Sof(H82B)=Sof(C83)=Sof(H83A)=Sof(H83B)=Sof(C84)=Sof(H84A)=Sof(H84B)=Sof(O7A)=
 Sof(C77A)=Sof(H77C)=Sof(H77D)=Sof(C78A)=Sof(H78C)=Sof(H78D)=Sof(C79A)=
 Sof(H79C)=Sof(H79D)=Sof(C80A)=Sof(H80C)=Sof(H80D)=1-FVAR(1)
 Sof(O7)=Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(C79)=
 Sof(H79A)=Sof(H79B)=Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(O5A)=Sof(C69A)=Sof(H69C)=
 Sof(H69D)=Sof(C70A)=Sof(H70C)=Sof(H70D)=Sof(C71A)=Sof(H71C)=Sof(H71D)=
 Sof(C72A)=Sof(H72C)=Sof(H72D)=Sof(O6A)=Sof(C73A)=Sof(H73C)=Sof(H73D)=Sof(C74A)=
 Sof(H74C)=Sof(H74D)=Sof(C75A)=Sof(H75C)=Sof(H75D)=Sof(C76A)=Sof(H76C)=
 Sof(H76D)=Sof(O8A)=Sof(C81A)=Sof(H81C)=Sof(H81D)=Sof(C82A)=Sof(H82C)=Sof(H82D)=
 Sof(C83A)=Sof(H83C)=Sof(H83D)=Sof(C84A)=Sof(H84C)=Sof(H84D)=FVAR(1)
 Sof(O3A)=Sof(C61A)=Sof(H61C)=Sof(H61D)=Sof(C62A)=Sof(H62C)=Sof(H62D)=
 Sof(C63A)=Sof(H63C)=Sof(H63D)=Sof(C64A)=Sof(H64C)=Sof(H64D)=Sof(O4A)=Sof(C65A)=
 Sof(H65C)=Sof(H65D)=Sof(C66A)=Sof(H66C)=Sof(H66D)=Sof(C67A)=Sof(H67C)=
 Sof(H67D)=Sof(C68A)=Sof(H68C)=Sof(H68D)=1-FVAR(2)
 Sof(O3)=Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(C63)=
 Sof(H63A)=Sof(H63B)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(O4)=Sof(C65)=Sof(H65A)=
 Sof(H65B)=Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(C68)=
 Sof(H68A)=Sof(H68B)=FVAR(2)
 Sof(O10A)=Sof(C89A)=Sof(H89C)=Sof(H89D)=Sof(C90A)=Sof(H90C)=Sof(H90D)=
 Sof(C91A)=Sof(H91C)=Sof(H91D)=Sof(C92A)=Sof(H92C)=Sof(H92D)=1-FVAR(3)
 Sof(O10)=Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(C91)=
 Sof(H91A)=Sof(H91B)=Sof(C92)=Sof(H92A)=Sof(H92B)=FVAR(3)
 Sof(O11A)=Sof(C93A)=Sof(H93C)=Sof(H93D)=Sof(C94A)=Sof(H94C)=Sof(H94D)=
 Sof(C95A)=Sof(H95C)=Sof(H95D)=Sof(C96A)=Sof(H96C)=Sof(H96D)=1-FVAR(4)
 Sof(O11)=Sof(C93)=Sof(H93A)=Sof(H93B)=Sof(C94)=Sof(H94A)=Sof(H94B)=Sof(C95)=
 Sof(H95A)=Sof(H95B)=Sof(C96)=Sof(H96A)=Sof(H96B)=FVAR(4)
6.a Ternary CH refined with riding coordinates:
 C11(H11), C13(H13), C15(H15), C25(H25), C27(H27), C29(H29), C41(H41),
 C43(H43), C45(H45), C55(H55), C57(H57), C59(H59)
6.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C12(H12A,H12B), C14(H14A,H14B),
 C16(H16A,H16B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C26(H26A,H26B),
  C28(H28A,H28B), C30(H30A,H30B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,
 H40B), C42(H42A,H42B), C44(H44A,H44B), C46(H46A,H46B), C52(H52A,H52B),
 C53(H53A,H53B), C54(H54A,H54B), C56(H56A,H56B), C58(H58A,H58B), C60(H60A,H60B),
  C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B), C65(H65A,
 H65B), C66(H66A,H66B), C67(H67A,H67B), C68(H68A,H68B), C69(H69A,H69B),
 C70(H70A,H70B), C71(H71A,H71B), C72(H72A,H72B), C73(H73A,H73B), C74(H74A,H74B),
  C75(H75A,H75B), C76(H76A,H76B), C77(H77A,H77B), C78(H78A,H78B), C79(H79A,
 H79B), C80(H80A,H80B), C81(H81A,H81B), C82(H82A,H82B), C83(H83A,H83B),
 C84(H84A,H84B), C85(H85A,H85B), C86(H86A,H86B), C87(H87A,H87B), C88(H88A,H88B),
  C89(H89A,H89B), C90(H90A,H90B), C91(H91A,H91B), C92(H92A,H92B), C93(H93A,
 H93B), C94(H94A,H94B), C95(H95A,H95B), C96(H96A,H96B), C61A(H61C,H61D),
 C62A(H62C,H62D), C63A(H63C,H63D), C64A(H64C,H64D), C65A(H65C,H65D), C66A(H66C,
 H66D), C67A(H67C,H67D), C68A(H68C,H68D), C69A(H69C,H69D), C70A(H70C,H70D),
 C71A(H71C,H71D), C72A(H72C,H72D), C73A(H73C,H73D), C74A(H74C,H74D), C75A(H75C,
 H75D), C76A(H76C,H76D), C77A(H77C,H77D), C78A(H78C,H78D), C79A(H79C,H79D),
 C80A(H80C,H80D), C81A(H81C,H81D), C82A(H82C,H82D), C83A(H83C,H83D), C84A(H84C,
 H84D), C89A(H89C,H89D), C90A(H90C,H90D), C91A(H91C,H91D), C92A(H92C,H92D),
 C93A(H93C,H93D), C94A(H94C,H94D), C95A(H95C,H95D), C96A(H96C,H96D)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C33(H33), C35(H35)
6.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C48(H48A,H48B,
 H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.48144(2) 0.60631(2) 0.65771(2) 0.04655(7) Uani 1 1 d . . . . .
Cl1 Cl 0.32268(10) 0.58388(3) 0.56403(6) 0.0833(3) Uani 1 1 d . . . . .
Cl2 Cl 0.63007(11) 0.56598(2) 0.68026(8) 0.0954(4) Uani 1 1 d . . . . .
O1 O 0.44682(16) 0.61322(4) 0.77643(11) 0.0404(4) Uani 1 1 d . . . . .
O2 O 0.54325(17) 0.63846(4) 0.58668(12) 0.0433(4) Uani 1 1 d . . . . .
C1 C 0.4117(2) 0.62652(6) 0.84075(16) 0.0393(5) Uani 1 1 d . . . . .
C2 C 0.3001(2) 0.61967(6) 0.86900(18) 0.0424(6) Uani 1 1 d . . . . .
C3 C 0.2572(2) 0.63717(6) 0.92707(18) 0.0446(6) Uani 1 1 d . . . . .
H3 H 0.182985 0.633311 0.944044 0.054 Uiso 1 1 calc R U . . .
C4 C 0.3201(2) 0.66017(6) 0.96093(18) 0.0439(6) Uani 1 1 d . . . . .
C5 C 0.4342(2) 0.66417(6) 0.93782(17) 0.0429(6) Uani 1 1 d . . . . .
H5 H 0.479557 0.678648 0.961870 0.051 Uiso 1 1 calc R U . . .
C6 C 0.4836(2) 0.64748(6) 0.88028(16) 0.0396(5) Uani 1 1 d . . . . .
C7 C 0.2292(2) 0.59322(6) 0.83930(19) 0.0447(6) Uani 1 1 d . . . . .
C8 C 0.1208(3) 0.58802(7) 0.8877(2) 0.0546(8) Uani 1 1 d . . . . .
H8A H 0.146328 0.586010 0.943235 0.065 Uiso 1 1 calc R U . . .
H8B H 0.068540 0.604346 0.882299 0.065 Uiso 1 1 calc R U . . .
C9 C 0.3079(3) 0.56639(7) 0.8485(2) 0.0530(7) Uani 1 1 d . . . . .
H9A H 0.376681 0.568905 0.818612 0.064 Uiso 1 1 calc R U . . .
H9B H 0.334355 0.563939 0.903694 0.064 Uiso 1 1 calc R U . . .
C10 C 0.1806(2) 0.59615(7) 0.75190(19) 0.0480(6) Uani 1 1 d . . . . .
H10A H 0.126959 0.612204 0.747011 0.058 Uiso 1 1 calc R U . . .
H10B H 0.245187 0.599916 0.718981 0.058 Uiso 1 1 calc R U . . .
C11 C 0.0535(3) 0.56087(8) 0.8592(2) 0.0650(9) Uani 1 1 d . . . . .
H11 H -0.014178 0.558065 0.891013 0.078 Uiso 1 1 calc R U . . .
C12 C 0.1346(4) 0.53513(8) 0.8687(3) 0.0720(10) Uani 1 1 d . . . . .
H12A H 0.092344 0.518015 0.851527 0.086 Uiso 1 1 calc R U . . .
H12B H 0.161401 0.532815 0.923917 0.086 Uiso 1 1 calc R U . . .
C13 C 0.2404(3) 0.53957(7) 0.8189(2) 0.0615(8) Uani 1 1 d . . . . .
H13 H 0.292512 0.522950 0.824538 0.074 Uiso 1 1 calc R U . . .
C14 C 0.1988(3) 0.54327(7) 0.7326(2) 0.0631(9) Uani 1 1 d . . . . .
H14A H 0.157960 0.526172 0.713607 0.076 Uiso 1 1 calc R U . . .
H14B H 0.265970 0.546110 0.701362 0.076 Uiso 1 1 calc R U . . .
C15 C 0.1160(3) 0.56894(7) 0.7227(2) 0.0575(8) Uani 1 1 d . . . . .
H15 H 0.089029 0.571103 0.666812 0.069 Uiso 1 1 calc R U . . .
C16 C 0.0100(3) 0.56424(8) 0.7721(2) 0.0653(9) Uani 1 1 d . . . . .
H16A H -0.043110 0.580372 0.766016 0.078 Uiso 1 1 calc R U . . .
H16B H -0.032351 0.547243 0.754030 0.078 Uiso 1 1 calc R U . . .
C17 C 0.2649(3) 0.67973(7) 1.02122(19) 0.0517(7) Uani 1 1 d . . . . .
C18 C 0.2139(7) 0.66241(11) 1.0854(4) 0.139(3) Uani 1 1 d . . . . .
H18A H 0.158609 0.648865 1.062082 0.208 Uiso 1 1 calc R U . . .
H18B H 0.174552 0.674860 1.120013 0.208 Uiso 1 1 calc R U . . .
H18C H 0.275937 0.652464 1.115150 0.208 Uiso 1 1 calc R U . . .
C19 C 0.1669(4) 0.69679(12) 0.9789(3) 0.110(2) Uani 1 1 d . . . . .
H19A H 0.199542 0.709664 0.942213 0.165 Uiso 1 1 calc R U . . .
H19B H 0.126203 0.707471 1.016848 0.165 Uiso 1 1 calc R U . . .
H19C H 0.112870 0.684062 0.950790 0.165 Uiso 1 1 calc R U . . .
C20 C 0.3504(3) 0.70110(11) 1.0589(3) 0.0867(15) Uani 1 1 d . . . . .
H20A H 0.310816 0.712864 1.095049 0.130 Uiso 1 1 calc R U . . .
H20B H 0.380702 0.712836 1.018609 0.130 Uiso 1 1 calc R U . . .
H20C H 0.414102 0.691203 1.087045 0.130 Uiso 1 1 calc R U . . .
C21 C 0.6154(2) 0.65098(6) 0.86627(17) 0.0413(6) Uani 1 1 d . . . . .
C22 C 0.6778(2) 0.67180(7) 0.92603(19) 0.0470(6) Uani 1 1 d . . . . .
H22A H 0.642189 0.690527 0.919901 0.056 Uiso 1 1 calc R U . . .
H22B H 0.667520 0.665260 0.979392 0.056 Uiso 1 1 calc R U . . .
C23 C 0.6768(2) 0.62181(6) 0.87731(18) 0.0439(6) Uani 1 1 d . . . . .
H23A H 0.667381 0.614851 0.930387 0.053 Uiso 1 1 calc R U . . .
H23B H 0.639983 0.608210 0.840224 0.053 Uiso 1 1 calc R U . . .
C24 C 0.6361(2) 0.66275(6) 0.78323(17) 0.0421(6) Uani 1 1 d . . . . .
H24A H 0.597796 0.650400 0.743383 0.050 Uiso 1 1 calc R U . . .
H24B H 0.601057 0.681556 0.777304 0.050 Uiso 1 1 calc R U . . .
C25 C 0.8103(2) 0.67401(7) 0.9137(2) 0.0516(7) Uani 1 1 d . . . . .
H25 H 0.847517 0.687217 0.952693 0.062 Uiso 1 1 calc R U . . .
C26 C 0.8671(2) 0.64453(7) 0.9242(2) 0.0527(7) Uani 1 1 d . . . . .
H26A H 0.950538 0.645810 0.916824 0.063 Uiso 1 1 calc R U . . .
H26B H 0.857677 0.637554 0.977273 0.063 Uiso 1 1 calc R U . . .
C27 C 0.8087(2) 0.62406(7) 0.86393(18) 0.0463(6) Uani 1 1 d . . . . .
H27 H 0.845177 0.605192 0.870424 0.056 Uiso 1 1 calc R U . . .
C28 C 0.8234(2) 0.63491(7) 0.78042(19) 0.0477(6) Uani 1 1 d . . . . .
H28A H 0.785543 0.621868 0.742206 0.057 Uiso 1 1 calc R U . . .
H28B H 0.906382 0.635804 0.771115 0.057 Uiso 1 1 calc R U . . .
C29 C 0.7684(2) 0.66469(7) 0.77007(19) 0.0461(6) Uani 1 1 d . . . . .
H29 H 0.778728 0.671693 0.716531 0.055 Uiso 1 1 calc R U . . .
C30 C 0.8274(3) 0.68504(7) 0.8304(2) 0.0526(7) Uani 1 1 d . . . . .
H30A H 0.793118 0.703908 0.823750 0.063 Uiso 1 1 calc R U . . .
H30B H 0.910641 0.686411 0.822430 0.063 Uiso 1 1 calc R U . . .
C31 C 0.5411(2) 0.65929(6) 0.53273(17) 0.0403(6) Uani 1 1 d . . . . .
C32 C 0.4551(2) 0.68114(6) 0.53040(17) 0.0410(6) Uani 1 1 d . . . . .
C33 C 0.4586(2) 0.70195(6) 0.47111(17) 0.0420(6) Uani 1 1 d . . . . .
H33 H 0.402389 0.716353 0.469888 0.050 Uiso 1 1 calc R U . . .
C34 C 0.5400(3) 0.70248(6) 0.41447(17) 0.0435(6) Uani 1 1 d . . . . .
C35 C 0.6234(2) 0.68089(7) 0.41873(17) 0.0450(6) Uani 1 1 d . . . . .
H35 H 0.679202 0.680716 0.381213 0.054 Uiso 1 1 calc R U . . .
C36 C 0.6288(2) 0.65948(6) 0.47575(17) 0.0425(6) Uani 1 1 d . . . . .
C37 C 0.3560(2) 0.68558(6) 0.58747(17) 0.0403(6) Uani 1 1 d . . . . .
C38 C 0.3425(2) 0.66269(6) 0.65130(17) 0.0408(6) Uani 1 1 d . . . . .
H38A H 0.326964 0.644390 0.625970 0.049 Uiso 1 1 calc R U . . .
H38B H 0.415670 0.661105 0.683874 0.049 Uiso 1 1 calc R U . . .
C39 C 0.3767(2) 0.71441(6) 0.63128(18) 0.0443(6) Uani 1 1 d . . . . .
H39A H 0.449839 0.713454 0.664056 0.053 Uiso 1 1 calc R U . . .
H39B H 0.384059 0.729487 0.592757 0.053 Uiso 1 1 calc R U . . .
C40 C 0.2354(2) 0.68699(7) 0.53856(18) 0.0463(6) Uani 1 1 d . . . . .
H40A H 0.239148 0.701261 0.497393 0.056 Uiso 1 1 calc R U . . .
H40B H 0.219321 0.668703 0.513267 0.056 Uiso 1 1 calc R U . . .
C41 C 0.2421(2) 0.66981(7) 0.70418(18) 0.0449(6) Uani 1 1 d . . . . .
H41 H 0.237005 0.654887 0.744265 0.054 Uiso 1 1 calc R U . . .
C42 C 0.2665(3) 0.69843(7) 0.74494(19) 0.0492(7) Uani 1 1 d . . . . .
H42A H 0.203461 0.702944 0.778427 0.059 Uiso 1 1 calc R U . . .
H42B H 0.339380 0.697354 0.778018 0.059 Uiso 1 1 calc R U . . .
C43 C 0.2758(2) 0.72161(7) 0.6832(2) 0.0485(7) Uani 1 1 d . . . . .
H43 H 0.291092 0.740015 0.709396 0.058 Uiso 1 1 calc R U . . .
C44 C 0.1605(3) 0.72315(7) 0.6310(2) 0.0529(7) Uani 1 1 d . . . . .
H44A H 0.096382 0.728131 0.663079 0.063 Uiso 1 1 calc R U . . .
H44B H 0.166506 0.737852 0.591181 0.063 Uiso 1 1 calc R U . . .
C45 C 0.1351(2) 0.69441(7) 0.5907(2) 0.0509(7) Uani 1 1 d . . . . .
H45 H 0.060857 0.695525 0.557979 0.061 Uiso 1 1 calc R U . . .
C46 C 0.1261(2) 0.67131(7) 0.65350(19) 0.0498(7) Uani 1 1 d . . . . .
H46A H 0.109732 0.653026 0.628288 0.060 Uiso 1 1 calc R U . . .
H46B H 0.062336 0.675728 0.686484 0.060 Uiso 1 1 calc R U . . .
C47 C 0.5386(3) 0.72494(7) 0.34874(18) 0.0508(7) Uani 1 1 d . . . . .
C48 C 0.4624(4) 0.75082(8) 0.3661(2) 0.0660(9) Uani 1 1 d . . . . .
H48A H 0.490223 0.759161 0.415641 0.099 Uiso 1 1 calc R U . . .
H48B H 0.382174 0.744864 0.368874 0.099 Uiso 1 1 calc R U . . .
H48C H 0.466991 0.764648 0.324662 0.099 Uiso 1 1 calc R U . . .
C49 C 0.4904(4) 0.71139(9) 0.2713(2) 0.0662(9) Uani 1 1 d . . . . .
H49A H 0.411160 0.705107 0.276424 0.099 Uiso 1 1 calc R U . . .
H49B H 0.538443 0.695371 0.259162 0.099 Uiso 1 1 calc R U . . .
H49C H 0.491368 0.725185 0.229443 0.099 Uiso 1 1 calc R U . . .
C50 C 0.6629(3) 0.73626(8) 0.3386(2) 0.0643(9) Uani 1 1 d . . . . .
H50A H 0.692686 0.745364 0.386617 0.096 Uiso 1 1 calc R U . . .
H50B H 0.660316 0.749818 0.296047 0.096 Uiso 1 1 calc R U . . .
H50C H 0.713491 0.720698 0.326731 0.096 Uiso 1 1 calc R U . . .
C51 C 0.7294(2) 0.63723(6) 0.47756(17) 0.0427(6) Uani 1 1 d . . . . .
C52 C 0.6803(3) 0.60659(6) 0.4652(2) 0.0478(7) Uani 1 1 d . . . . .
H52A H 0.628097 0.602163 0.506320 0.057 Uiso 1 1 calc R U . . .
H52B H 0.635342 0.605426 0.414578 0.057 Uiso 1 1 calc R U . . .
C53 C 0.8052(2) 0.63871(6) 0.55579(17) 0.0441(6) Uani 1 1 d . . . . .
H53A H 0.756428 0.634998 0.599333 0.053 Uiso 1 1 calc R U . . .
H53B H 0.837723 0.657741 0.562587 0.053 Uiso 1 1 calc R U . . .
C54 C 0.8117(3) 0.64280(8) 0.41042(19) 0.0522(7) Uani 1 1 d . . . . .
H54A H 0.766633 0.641824 0.359798 0.063 Uiso 1 1 calc R U . . .
H54B H 0.844588 0.661836 0.416139 0.063 Uiso 1 1 calc R U . . .
C55 C 0.7817(3) 0.58474(7) 0.4676(2) 0.0568(8) Uani 1 1 d . . . . .
H55 H 0.749373 0.565445 0.461263 0.068 Uiso 1 1 calc R U . . .
C56 C 0.8547(3) 0.58692(7) 0.5467(2) 0.0534(7) Uani 1 1 d . . . . .
H56A H 0.805431 0.582671 0.589647 0.064 Uiso 1 1 calc R U . . .
H56B H 0.917976 0.573055 0.548215 0.064 Uiso 1 1 calc R U . . .
C57 C 0.9058(3) 0.61684(7) 0.5575(2) 0.0496(7) Uani 1 1 d . . . . .
H57 H 0.952131 0.618004 0.608320 0.060 Uiso 1 1 calc R U . . .
C58 C 0.9847(3) 0.62306(8) 0.4906(2) 0.0561(8) Uani 1 1 d . . . . .
H58A H 1.017839 0.642058 0.496836 0.067 Uiso 1 1 calc R U . . .
H58B H 1.048989 0.609460 0.491969 0.067 Uiso 1 1 calc R U . . .
C59 C 0.9121(3) 0.62089(8) 0.4120(2) 0.0570(8) Uani 1 1 d . . . . .
H59 H 0.962535 0.625076 0.368884 0.068 Uiso 1 1 calc R U . . .
C60 C 0.8612(3) 0.59110(9) 0.4006(2) 0.0643(9) Uani 1 1 d . . . . .
H60A H 0.924229 0.577198 0.400994 0.077 Uiso 1 1 calc R U . . .
H60B H 0.816042 0.589895 0.350007 0.077 Uiso 1 1 calc R U . . .
Na1 Na 0.29688(11) 0.54717(3) 0.23655(9) 0.0607(3) Uani 1 1 d D . . . .
O3 O 0.2006(4) 0.52673(8) 0.3422(2) 0.0706(11) Uani 0.813(5) 1 d D U P A 1
C61 C 0.1668(8) 0.49780(16) 0.3498(5) 0.106(3) Uani 0.813(5) 1 d D U P A 1
H61A H 0.231094 0.485193 0.338660 0.127 Uiso 0.813(5) 1 calc R U P A 1
H61B H 0.099700 0.493435 0.313381 0.127 Uiso 0.813(5) 1 calc R U P A 1
C62 C 0.1366(13) 0.49448(18) 0.4307(6) 0.171(5) Uani 0.813(5) 1 d D U P A 1
H62A H 0.195647 0.483079 0.460174 0.206 Uiso 0.813(5) 1 calc R U P A 1
H62B H 0.061163 0.485014 0.432296 0.206 Uiso 0.813(5) 1 calc R U P A 1
C63 C 0.1312(10) 0.52358(17) 0.4656(6) 0.146(4) Uani 0.813(5) 1 d D U P A 1
H63A H 0.050256 0.529406 0.470017 0.175 Uiso 0.813(5) 1 calc R U P A 1
H63B H 0.172154 0.524098 0.517748 0.175 Uiso 0.813(5) 1 calc R U P A 1
C64 C 0.1859(8) 0.54110(14) 0.4138(3) 0.109(2) Uani 0.813(5) 1 d D U P A 1
H64A H 0.262024 0.546944 0.437470 0.130 Uiso 0.813(5) 1 calc R U P A 1
H64B H 0.138754 0.558091 0.403429 0.130 Uiso 0.813(5) 1 calc R U P A 1
O4 O 0.0982(3) 0.55512(12) 0.1802(3) 0.0785(13) Uani 0.813(5) 1 d D U P A 1
C65 C -0.0091(5) 0.5494(2) 0.2127(4) 0.105(2) Uani 0.813(5) 1 d D U P A 1
H65A H -0.019503 0.562411 0.256301 0.126 Uiso 0.813(5) 1 calc R U P A 1
H65B H -0.008940 0.530108 0.233104 0.126 Uiso 0.813(5) 1 calc R U P A 1
C66 C -0.1051(5) 0.55291(17) 0.1528(5) 0.101(2) Uani 0.813(5) 1 d D U P A 1
H66A H -0.154164 0.568990 0.165131 0.121 Uiso 0.813(5) 1 calc R U P A 1
H66B H -0.153330 0.535863 0.148663 0.121 Uiso 0.813(5) 1 calc R U P A 1
C67 C -0.0474(7) 0.5580(3) 0.0789(4) 0.136(4) Uani 0.813(5) 1 d D U P A 1
H67A H -0.048802 0.540861 0.046766 0.163 Uiso 0.813(5) 1 calc R U P A 1
H67B H -0.086593 0.573204 0.048583 0.163 Uiso 0.813(5) 1 calc R U P A 1
C68 C 0.0726(6) 0.5660(2) 0.1034(4) 0.103(2) Uani 0.813(5) 1 d D U P A 1
H68A H 0.126424 0.558026 0.067313 0.124 Uiso 0.813(5) 1 calc R U P A 1
H68B H 0.080827 0.586557 0.103437 0.124 Uiso 0.813(5) 1 calc R U P A 1
O5 O 0.2913(14) 0.5921(3) 0.2986(15) 0.072(3) Uani 0.475(4) 1 d D U P A 2
C69 C 0.1940(14) 0.6068(3) 0.3212(13) 0.124(6) Uani 0.475(4) 1 d D U P A 2
H69A H 0.173918 0.600835 0.373435 0.148 Uiso 0.475(4) 1 calc R U P A 2
H69B H 0.126762 0.603565 0.283987 0.148 Uiso 0.475(4) 1 calc R U P A 2
C70 C 0.2313(13) 0.6384(3) 0.3215(10) 0.103(4) Uani 0.475(4) 1 d D U P A 2
H70A H 0.204217 0.647547 0.272221 0.124 Uiso 0.475(4) 1 calc R U P A 2
H70B H 0.198743 0.648500 0.364871 0.124 Uiso 0.475(4) 1 calc R U P A 2
C71 C 0.3527(13) 0.6383(3) 0.3304(8) 0.088(3) Uani 0.475(4) 1 d D U P A 2
H71A H 0.379310 0.642546 0.384771 0.106 Uiso 0.475(4) 1 calc R U P A 2
H71B H 0.384658 0.652569 0.296404 0.106 Uiso 0.475(4) 1 calc R U P A 2
C72 C 0.3901(11) 0.6107(3) 0.3093(12) 0.102(5) Uani 0.475(4) 1 d D U P A 2
H72A H 0.445076 0.603326 0.350551 0.123 Uiso 0.475(4) 1 calc R U P A 2
H72B H 0.430027 0.611778 0.260736 0.123 Uiso 0.475(4) 1 calc R U P A 2
O6 O 0.3770(9) 0.56753(18) 0.1226(6) 0.102(3) Uani 0.475(4) 1 d D U P A 2
C73 C 0.4562(10) 0.5551(2) 0.0718(6) 0.091(3) Uani 0.475(4) 1 d D U P A 2
H73A H 0.413783 0.545823 0.027286 0.109 Uiso 0.475(4) 1 calc R U P A 2
H73B H 0.505944 0.541144 0.099960 0.109 Uiso 0.475(4) 1 calc R U P A 2
C74 C 0.5281(12) 0.5794(3) 0.0443(8) 0.100(3) Uani 0.475(4) 1 d D U P A 2
H74A H 0.610894 0.576154 0.058597 0.121 Uiso 0.475(4) 1 calc R U P A 2
H74B H 0.517253 0.581322 -0.012760 0.121 Uiso 0.475(4) 1 calc R U P A 2
C75 C 0.4877(17) 0.6054(3) 0.0831(14) 0.119(5) Uani 0.475(4) 1 d D U P A 2
H75A H 0.537798 0.610060 0.129927 0.142 Uiso 0.475(4) 1 calc R U P A 2
H75B H 0.483949 0.621554 0.047338 0.142 Uiso 0.475(4) 1 calc R U P A 2
C76 C 0.3708(14) 0.5965(2) 0.1032(11) 0.113(4) Uani 0.475(4) 1 d D U P A 2
H76A H 0.346540 0.607495 0.147752 0.135 Uiso 0.475(4) 1 calc R U P A 2
H76B H 0.314123 0.599548 0.058646 0.135 Uiso 0.475(4) 1 calc R U P A 2
O7 O 0.3060(12) 0.5048(3) 0.1633(9) 0.096(4) Uani 0.525(4) 1 d D U P A 1
C77 C 0.2232(10) 0.4934(3) 0.1084(10) 0.120(5) Uani 0.525(4) 1 d D U P A 1
H77A H 0.211431 0.505848 0.062897 0.144 Uiso 0.525(4) 1 calc R U P A 1
H77B H 0.148499 0.490806 0.131633 0.144 Uiso 0.525(4) 1 calc R U P A 1
C78 C 0.2710(11) 0.4657(4) 0.0852(14) 0.143(6) Uani 0.525(4) 1 d D U P A 1
H78A H 0.259864 0.463068 0.028427 0.172 Uiso 0.525(4) 1 calc R U P A 1
H78B H 0.232890 0.450198 0.111219 0.172 Uiso 0.525(4) 1 calc R U P A 1
C79 C 0.3985(8) 0.4669(3) 0.1110(7) 0.102(3) Uani 0.525(4) 1 d D U P A 1
H79A H 0.426005 0.448301 0.129205 0.122 Uiso 0.525(4) 1 calc R U P A 1
H79B H 0.443812 0.472723 0.067350 0.122 Uiso 0.525(4) 1 calc R U P A 1
C80 C 0.4112(9) 0.4868(2) 0.1726(7) 0.106(3) Uani 0.525(4) 1 d D U P A 1
H80A H 0.481667 0.498179 0.168387 0.128 Uiso 0.525(4) 1 calc R U P A 1
H80B H 0.415901 0.477335 0.223534 0.128 Uiso 0.525(4) 1 calc R U P A 1
O8 O 0.4856(7) 0.5396(3) 0.2976(7) 0.090(3) Uani 0.475(4) 1 d D U P A 2
C81 C 0.5980(7) 0.5493(2) 0.2850(7) 0.095(3) Uani 0.475(4) 1 d D U P A 2
H81A H 0.615465 0.566570 0.314989 0.114 Uiso 0.475(4) 1 calc R U P A 2
H81B H 0.604602 0.553345 0.229325 0.114 Uiso 0.475(4) 1 calc R U P A 2
C82 C 0.6804(8) 0.5261(2) 0.3117(7) 0.097(3) Uani 0.475(4) 1 d D U P A 2
H82A H 0.700506 0.514429 0.267303 0.116 Uiso 0.475(4) 1 calc R U P A 2
H82B H 0.752041 0.533889 0.337355 0.116 Uiso 0.475(4) 1 calc R U P A 2
C83 C 0.6176(12) 0.5097(4) 0.3663(11) 0.124(5) Uani 0.475(4) 1 d D U P A 2
H83A H 0.655985 0.510993 0.419108 0.149 Uiso 0.475(4) 1 calc R U P A 2
H83B H 0.614466 0.489789 0.350638 0.149 Uiso 0.475(4) 1 calc R U P A 2
C84 C 0.4991(10) 0.5216(3) 0.3649(8) 0.112(4) Uani 0.475(4) 1 d D U P A 2
H84A H 0.440929 0.506519 0.361240 0.135 Uiso 0.475(4) 1 calc R U P A 2
H84B H 0.489328 0.532507 0.412661 0.135 Uiso 0.475(4) 1 calc R U P A 2
O9 O 0.7928(8) 0.62748(14) 0.1736(6) 0.217(3) Uani 1 1 d D U . . .
C85 C 0.9073(8) 0.6385(2) 0.1718(7) 0.198(5) Uani 1 1 d D U . . .
H85A H 0.950233 0.628656 0.132471 0.238 Uiso 1 1 calc R U . . .
H85B H 0.950140 0.636490 0.223005 0.238 Uiso 1 1 calc R U . . .
C86 C 0.8905(8) 0.6690(2) 0.1508(5) 0.166(3) Uani 1 1 d D U . . .
H86A H 0.956583 0.680462 0.171514 0.199 Uiso 1 1 calc R U . . .
H86B H 0.880374 0.671588 0.093912 0.199 Uiso 1 1 calc R U . . .
C87 C 0.7843(7) 0.67641(17) 0.1882(6) 0.150(3) Uani 1 1 d D U . . .
H87A H 0.800997 0.680223 0.244097 0.179 Uiso 1 1 calc R U . . .
H87B H 0.746657 0.693000 0.163389 0.179 Uiso 1 1 calc R U . . .
C88 C 0.7120(6) 0.65146(18) 0.1762(5) 0.138(2) Uani 1 1 d D U . . .
H88A H 0.663547 0.652899 0.127001 0.166 Uiso 1 1 calc R U . . .
H88B H 0.661005 0.649182 0.219296 0.166 Uiso 1 1 calc R U . . .
O10 O 1.1381(9) 0.7111(2) 0.3155(8) 0.156(4) Uani 0.547(9) 1 d D U P B 1
C89 C 1.1213(11) 0.7384(3) 0.3512(11) 0.146(5) Uani 0.547(9) 1 d D U P B 1
H89A H 1.163707 0.753218 0.325372 0.175 Uiso 0.547(9) 1 calc R U P B 1
H89B H 1.146230 0.738109 0.407146 0.175 Uiso 0.547(9) 1 calc R U P B 1
C90 C 0.9893(12) 0.7424(3) 0.3381(16) 0.168(6) Uani 0.547(9) 1 d D U P B 1
H90A H 0.960417 0.756088 0.374976 0.201 Uiso 0.547(9) 1 calc R U P B 1
H90B H 0.967059 0.748462 0.284459 0.201 Uiso 0.547(9) 1 calc R U P B 1
C91 C 0.9473(11) 0.7141(3) 0.3529(15) 0.165(5) Uani 0.547(9) 1 d D U P B 1
H91A H 0.914540 0.713319 0.404135 0.198 Uiso 0.547(9) 1 calc R U P B 1
H91B H 0.886592 0.708774 0.312702 0.198 Uiso 0.547(9) 1 calc R U P B 1
C92 C 1.0457(10) 0.6953(2) 0.3511(9) 0.106(3) Uani 0.547(9) 1 d D U P B 1
H92A H 1.024556 0.678444 0.319893 0.127 Uiso 0.547(9) 1 calc R U P B 1
H92B H 1.071820 0.689266 0.404213 0.127 Uiso 0.547(9) 1 calc R U P B 1
O11 O 0.7557(13) 0.7325(3) 1.0423(7) 0.097(3) Uani 0.62(2) 1 d D U P C 1
C93 C 0.8587(12) 0.7474(3) 1.0594(11) 0.107(4) Uani 0.62(2) 1 d D U P C 1
H93A H 0.904328 0.748340 1.013289 0.129 Uiso 0.62(2) 1 calc R U P C 1
H93B H 0.905798 0.738202 1.101966 0.129 Uiso 0.62(2) 1 calc R U P C 1
C94 C 0.8260(8) 0.7751(2) 1.0824(12) 0.090(3) Uani 0.62(2) 1 d D U P C 1
H94A H 0.821004 0.787889 1.037205 0.108 Uiso 0.62(2) 1 calc R U P C 1
H94B H 0.883108 0.782737 1.122035 0.108 Uiso 0.62(2) 1 calc R U P C 1
C95 C 0.7104(12) 0.7722(4) 1.1149(13) 0.086(4) Uani 0.62(2) 1 d D U P C 1
H95A H 0.657985 0.787401 1.096313 0.104 Uiso 0.62(2) 1 calc R U P C 1
H95B H 0.717970 0.772500 1.172286 0.104 Uiso 0.62(2) 1 calc R U P C 1
C96 C 0.6660(11) 0.7441(4) 1.0856(13) 0.081(4) Uani 0.62(2) 1 d D U P C 1
H96A H 0.649909 0.731775 1.129389 0.097 Uiso 0.62(2) 1 calc R U P C 1
H96B H 0.594266 0.746486 1.051941 0.097 Uiso 0.62(2) 1 calc R U P C 1
O3A O 0.1688(14) 0.5202(4) 0.3092(12) 0.081(5) Uani 0.187(5) 1 d D U P A 2
C61A C 0.0532(15) 0.5279(5) 0.3216(13) 0.083(5) Uani 0.187(5) 1 d D U P A 2
H61C H -0.000407 0.520413 0.279637 0.099 Uiso 0.187(5) 1 calc R U P A 2
H61D H 0.045403 0.548500 0.322568 0.099 Uiso 0.187(5) 1 calc R U P A 2
C62A C 0.027(2) 0.5156(8) 0.3986(15) 0.120(7) Uani 0.187(5) 1 d D U P A 2
H62C H -0.012887 0.529410 0.429922 0.144 Uiso 0.187(5) 1 calc R U P A 2
H62D H -0.022863 0.498852 0.391126 0.144 Uiso 0.187(5) 1 calc R U P A 2
C63A C 0.141(3) 0.5079(9) 0.4375(14) 0.123(7) Uani 0.187(5) 1 d D U P A 2
H63C H 0.177507 0.523954 0.465455 0.148 Uiso 0.187(5) 1 calc R U P A 2
H63D H 0.134127 0.492062 0.473788 0.148 Uiso 0.187(5) 1 calc R U P A 2
C64A C 0.203(3) 0.4999(8) 0.3693(17) 0.103(7) Uani 0.187(5) 1 d D U P A 2
H64C H 0.287611 0.500549 0.381853 0.124 Uiso 0.187(5) 1 calc R U P A 2
H64D H 0.181895 0.480696 0.352137 0.124 Uiso 0.187(5) 1 calc R U P A 2
O4A O 0.1252(13) 0.5619(5) 0.1548(13) 0.087(5) Uani 0.187(5) 1 d D U P A 2
C65A C 0.042(2) 0.5433(6) 0.116(2) 0.117(6) Uani 0.187(5) 1 d D U P A 2
H65C H 0.038949 0.525527 0.144637 0.140 Uiso 0.187(5) 1 calc R U P A 2
H65D H 0.065375 0.539156 0.062920 0.140 Uiso 0.187(5) 1 calc R U P A 2
C66A C -0.0730(19) 0.5574(8) 0.111(3) 0.125(8) Uani 0.187(5) 1 d D U P A 2
H66C H -0.109274 0.556604 0.058018 0.149 Uiso 0.187(5) 1 calc R U P A 2
H66D H -0.124714 0.548204 0.146752 0.149 Uiso 0.187(5) 1 calc R U P A 2
C67A C -0.051(2) 0.5868(7) 0.135(3) 0.143(7) Uani 0.187(5) 1 d D U P A 2
H67C H -0.081482 0.599746 0.094382 0.171 Uiso 0.187(5) 1 calc R U P A 2
H67D H -0.088191 0.590946 0.183651 0.171 Uiso 0.187(5) 1 calc R U P A 2
C68A C 0.074(2) 0.5898(5) 0.148(2) 0.114(7) Uani 0.187(5) 1 d D U P A 2
H68C H 0.093668 0.600716 0.195420 0.137 Uiso 0.187(5) 1 calc R U P A 2
H68D H 0.104721 0.599834 0.103456 0.137 Uiso 0.187(5) 1 calc R U P A 2
O5A O 0.2928(11) 0.5934(3) 0.2915(13) 0.068(3) Uani 0.525(4) 1 d D U P A 1
C69A C 0.1972(9) 0.6124(2) 0.2885(7) 0.074(3) Uani 0.525(4) 1 d D U P A 1
H69C H 0.123728 0.602434 0.294747 0.089 Uiso 0.525(4) 1 calc R U P A 1
H69D H 0.191081 0.623010 0.239343 0.089 Uiso 0.525(4) 1 calc R U P A 1
C70A C 0.2302(13) 0.6321(3) 0.3602(9) 0.123(5) Uani 0.525(4) 1 d D U P A 1
H70C H 0.201349 0.651327 0.349887 0.148 Uiso 0.525(4) 1 calc R U P A 1
H70D H 0.196564 0.624988 0.407412 0.148 Uiso 0.525(4) 1 calc R U P A 1
C71A C 0.3516(13) 0.6319(3) 0.3697(9) 0.120(5) Uani 0.525(4) 1 d D U P A 1
H71C H 0.378127 0.634884 0.424676 0.144 Uiso 0.525(4) 1 calc R U P A 1
H71D H 0.384445 0.646756 0.338034 0.144 Uiso 0.525(4) 1 calc R U P A 1
C72A C 0.3858(10) 0.6048(3) 0.3441(6) 0.075(3) Uani 0.525(4) 1 d D U P A 1
H72C H 0.400536 0.592274 0.389216 0.090 Uiso 0.525(4) 1 calc R U P A 1
H72D H 0.457627 0.606355 0.316880 0.090 Uiso 0.525(4) 1 calc R U P A 1
O6A O 0.4366(5) 0.56840(15) 0.1569(4) 0.0745(16) Uani 0.525(4) 1 d D U P A 1
C73A C 0.5620(6) 0.5699(2) 0.1645(6) 0.090(3) Uani 0.525(4) 1 d D U P A 1
H73C H 0.596222 0.551110 0.172490 0.108 Uiso 0.525(4) 1 calc R U P A 1
H73D H 0.588744 0.582071 0.208449 0.108 Uiso 0.525(4) 1 calc R U P A 1
C74A C 0.5936(8) 0.5823(3) 0.0885(7) 0.109(4) Uani 0.525(4) 1 d D U P A 1
H74C H 0.663364 0.594042 0.096476 0.131 Uiso 0.525(4) 1 calc R U P A 1
H74D H 0.609282 0.567208 0.051360 0.131 Uiso 0.525(4) 1 calc R U P A 1
C75A C 0.4932(11) 0.5995(3) 0.0581(10) 0.105(4) Uani 0.525(4) 1 d D U P A 1
H75C H 0.487327 0.600062 0.000739 0.127 Uiso 0.525(4) 1 calc R U P A 1
H75D H 0.498066 0.618800 0.078530 0.127 Uiso 0.525(4) 1 calc R U P A 1
C76A C 0.3935(9) 0.5838(3) 0.0887(8) 0.100(3) Uani 0.525(4) 1 d D U P A 1
H76C H 0.332734 0.597052 0.102326 0.121 Uiso 0.525(4) 1 calc R U P A 1
H76D H 0.359919 0.570760 0.048823 0.121 Uiso 0.525(4) 1 calc R U P A 1
O7A O 0.3042(10) 0.5081(3) 0.1484(10) 0.084(3) Uani 0.475(4) 1 d D U P A 2
C77A C 0.2292(13) 0.4840(3) 0.1417(10) 0.109(5) Uani 0.475(4) 1 d D U P A 2
H77C H 0.158662 0.488428 0.108534 0.130 Uiso 0.475(4) 1 calc R U P A 2
H77D H 0.206469 0.478214 0.193354 0.130 Uiso 0.475(4) 1 calc R U P A 2
C78A C 0.2975(18) 0.4611(3) 0.1054(12) 0.128(5) Uani 0.475(4) 1 d D U P A 2
H78C H 0.352849 0.451978 0.143496 0.154 Uiso 0.475(4) 1 calc R U P A 2
H78D H 0.246846 0.446774 0.079316 0.154 Uiso 0.475(4) 1 calc R U P A 2
C79A C 0.3573(19) 0.4790(4) 0.0480(10) 0.159(6) Uani 0.475(4) 1 d D U P A 2
H79C H 0.423234 0.468999 0.027429 0.191 Uiso 0.475(4) 1 calc R U P A 2
H79D H 0.303245 0.484888 0.004285 0.191 Uiso 0.475(4) 1 calc R U P A 2
C80A C 0.3963(10) 0.5031(3) 0.0971(9) 0.115(4) Uani 0.475(4) 1 d D U P A 2
H80C H 0.469320 0.498631 0.127363 0.138 Uiso 0.475(4) 1 calc R U P A 2
H80D H 0.408416 0.519740 0.064687 0.138 Uiso 0.475(4) 1 calc R U P A 2
O8A O 0.4655(6) 0.53102(17) 0.3187(5) 0.0721(19) Uani 0.525(4) 1 d D U P A 1
C81A C 0.5336(11) 0.5058(2) 0.3176(6) 0.105(3) Uani 0.525(4) 1 d D U P A 1
H81C H 0.587223 0.506759 0.275674 0.126 Uiso 0.525(4) 1 calc R U P A 1
H81D H 0.482740 0.489361 0.308055 0.126 Uiso 0.525(4) 1 calc R U P A 1
C82A C 0.6017(17) 0.5029(4) 0.3963(7) 0.151(6) Uani 0.525(4) 1 d D U P A 1
H82C H 0.604886 0.483144 0.413380 0.181 Uiso 0.525(4) 1 calc R U P A 1
H82D H 0.681300 0.509982 0.393796 0.181 Uiso 0.525(4) 1 calc R U P A 1
C83A C 0.5372(12) 0.5200(3) 0.4490(6) 0.124(4) Uani 0.525(4) 1 d D U P A 1
H83C H 0.588007 0.527326 0.492596 0.149 Uiso 0.525(4) 1 calc R U P A 1
H83D H 0.473166 0.509320 0.469636 0.149 Uiso 0.525(4) 1 calc R U P A 1
C84A C 0.4937(12) 0.5428(2) 0.3959(6) 0.117(4) Uani 0.525(4) 1 d D U P A 1
H84C H 0.424198 0.551394 0.415808 0.140 Uiso 0.525(4) 1 calc R U P A 1
H84D H 0.553300 0.557466 0.393112 0.140 Uiso 0.525(4) 1 calc R U P A 1
O10A O 1.0198(16) 0.7332(3) 0.3921(8) 0.174(5) Uani 0.453(9) 1 d D U P B 2
C89A C 1.001(2) 0.7046(4) 0.3786(10) 0.152(5) Uani 0.453(9) 1 d D U P B 2
H89C H 0.918550 0.700133 0.384323 0.183 Uiso 0.453(9) 1 calc R U P B 2
H89D H 1.048027 0.693498 0.417166 0.183 Uiso 0.453(9) 1 calc R U P B 2
C90A C 1.032(2) 0.6971(3) 0.2977(12) 0.168(6) Uani 0.453(9) 1 d D U P B 2
H90C H 1.090343 0.682048 0.299811 0.201 Uiso 0.453(9) 1 calc R U P B 2
H90D H 0.962929 0.690612 0.266078 0.201 Uiso 0.453(9) 1 calc R U P B 2
C91A C 1.078(2) 0.7223(4) 0.2641(11) 0.160(5) Uani 0.453(9) 1 d D U P B 2
H91C H 1.045318 0.725021 0.210282 0.192 Uiso 0.453(9) 1 calc R U P B 2
H91D H 1.163036 0.721328 0.264161 0.192 Uiso 0.453(9) 1 calc R U P B 2
C92A C 1.042(3) 0.7451(4) 0.3151(12) 0.180(6) Uani 0.453(9) 1 d D U P B 2
H92C H 0.971348 0.754142 0.291824 0.216 Uiso 0.453(9) 1 calc R U P B 2
H92D H 1.103521 0.759407 0.321159 0.216 Uiso 0.453(9) 1 calc R U P B 2
O11A O 0.764(2) 0.7312(4) 1.0658(16) 0.114(6) Uani 0.38(2) 1 d D U P C 2
C93A C 0.8661(17) 0.7455(5) 1.0915(16) 0.096(6) Uani 0.38(2) 1 d D U P C 2
H93C H 0.911389 0.750154 1.046872 0.115 Uiso 0.38(2) 1 calc R U P C 2
H93D H 0.914136 0.733565 1.127671 0.115 Uiso 0.38(2) 1 calc R U P C 2
C94A C 0.8335(9) 0.7710(4) 1.1307(13) 0.072(4) Uani 0.38(2) 1 d D U P C 2
H94C H 0.873976 0.787317 1.109958 0.086 Uiso 0.38(2) 1 calc R U P C 2
H94D H 0.854671 0.769648 1.186953 0.086 Uiso 0.38(2) 1 calc R U P C 2
C95A C 0.7056(12) 0.7745(4) 1.1164(14) 0.052(4) Uani 0.38(2) 1 d D U P C 2
H95C H 0.687366 0.790589 1.081687 0.062 Uiso 0.38(2) 1 calc R U P C 2
H95D H 0.669191 0.777559 1.165754 0.062 Uiso 0.38(2) 1 calc R U P C 2
C96A C 0.6639(17) 0.7477(5) 1.0789(19) 0.067(4) Uani 0.38(2) 1 d D U P C 2
H96C H 0.613481 0.737543 1.113273 0.080 Uiso 0.38(2) 1 calc R U P C 2
H96D H 0.619338 0.751593 1.029250 0.080 Uiso 0.38(2) 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 Cl1 2.5492(10) . ?
Dy1 Cl2 2.5493(10) . ?
Dy1 O1 2.1029(19) . ?
Dy1 O2 2.0826(18) . ?
O1 C1 1.341(3) . ?
O2 C31 1.337(3) . ?
C1 C2 1.427(4) . ?
C1 C6 1.417(4) . ?
C2 C3 1.396(4) . ?
C2 C7 1.545(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.396(4) . ?
C4 C5 1.397(4) . ?
C4 C17 1.540(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.399(4) . ?
C6 C21 1.545(3) . ?
C7 C8 1.550(4) . ?
C7 C9 1.546(4) . ?
C7 C10 1.551(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C11 1.546(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C13 1.539(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C15 1.537(4) . ?
C11 H11 0.9800 . ?
C11 C12 1.522(6) . ?
C11 C16 1.532(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.535(5) . ?
C13 H13 0.9800 . ?
C13 C14 1.516(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.531(5) . ?
C15 H15 0.9800 . ?
C15 C16 1.533(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.507(6) . ?
C17 C19 1.513(6) . ?
C17 C20 1.508(5) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.545(4) . ?
C21 C23 1.542(4) . ?
C21 C24 1.546(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C25 1.542(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C27 1.540(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C29 1.542(4) . ?
C25 H25 0.9800 . ?
C25 C26 1.531(5) . ?
C25 C30 1.529(5) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.521(4) . ?
C27 H27 0.9800 . ?
C27 C28 1.524(4) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.536(4) . ?
C29 H29 0.9800 . ?
C29 C30 1.520(4) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.417(4) . ?
C31 C36 1.438(4) . ?
C32 C33 1.403(4) . ?
C32 C37 1.552(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.381(4) . ?
C34 C35 1.387(4) . ?
C34 C47 1.532(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.392(4) . ?
C36 C51 1.548(4) . ?
C37 C38 1.539(4) . ?
C37 C39 1.552(4) . ?
C37 C40 1.556(4) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C41 1.539(4) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C43 1.534(4) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C45 1.533(4) . ?
C41 H41 0.9800 . ?
C41 C42 1.526(4) . ?
C41 C46 1.527(4) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.517(5) . ?
C43 H43 0.9800 . ?
C43 C44 1.535(4) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.529(5) . ?
C45 H45 0.9800 . ?
C45 C46 1.527(5) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.533(5) . ?
C47 C49 1.526(5) . ?
C47 C50 1.534(5) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 C52 1.550(4) . ?
C51 C53 1.533(4) . ?
C51 C54 1.547(4) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C55 1.542(4) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C57 1.538(4) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C59 1.536(4) . ?
C55 H55 0.9800 . ?
C55 C56 1.531(5) . ?
C55 C60 1.531(5) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 C57 1.525(5) . ?
C57 H57 0.9800 . ?
C57 C58 1.524(4) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 C59 1.523(5) . ?
C59 H59 0.9800 . ?
C59 C60 1.520(6) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
Na1 O3 2.367(4) . ?
Na1 O4 2.424(4) . ?
Na1 O5 2.356(9) . ?
Na1 O6 2.392(7) . ?
Na1 O7 2.350(8) . ?
Na1 O8 2.348(8) . ?
Na1 O3A 2.345(11) . ?
Na1 O4A 2.418(12) . ?
Na1 O5A 2.360(8) . ?
Na1 O6A 2.377(5) . ?
Na1 O7A 2.369(9) . ?
Na1 O8A 2.415(7) . ?
O3 C61 1.418(7) . ?
O3 C64 1.409(6) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C62 1.446(9) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C63 1.490(9) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C64 1.383(8) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
O4 C65 1.402(6) . ?
O4 C68 1.409(7) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 C66 1.448(8) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C66 C67 1.475(9) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 C68 1.450(9) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
O5 C69 1.382(12) . ?
O5 C72 1.428(12) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 C70 1.543(13) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 C71 1.382(11) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C71 C72 1.415(11) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
O6 C73 1.416(10) . ?
O6 C76 1.398(11) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C73 C74 1.496(11) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C74 C75 1.473(13) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C75 C76 1.458(13) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
O7 C77 1.385(12) . ?
O7 C80 1.463(12) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C77 C78 1.470(12) . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C78 C79 1.488(12) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C79 C80 1.402(10) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
O8 C81 1.391(10) . ?
O8 C84 1.416(11) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C81 C82 1.487(11) . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C82 C83 1.434(12) . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C83 C84 1.460(12) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
O9 C85 1.405(10) . ?
O9 C88 1.456(8) . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C85 C86 1.486(10) . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C86 C87 1.447(9) . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C87 C88 1.437(8) . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
O10 C89 1.432(12) . ?
O10 C92 1.454(11) . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C89 C90 1.517(13) . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
C90 C91 1.436(13) . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C91 C92 1.431(12) . ?
C92 H92A 0.9700 . ?
C92 H92B 0.9700 . ?
O11 C93 1.381(10) . ?
O11 C96 1.408(11) . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C93 C94 1.414(11) . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
C94 C95 1.470(11) . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C95 C96 1.482(11) . ?
C96 H96A 0.9700 . ?
C96 H96B 0.9700 . ?
O3A C61A 1.396(13) . ?
O3A C64A 1.431(14) . ?
C61A H61C 0.9700 . ?
C61A H61D 0.9700 . ?
C61A C62A 1.479(14) . ?
C62A H62C 0.9700 . ?
C62A H62D 0.9700 . ?
C62A C63A 1.458(15) . ?
C63A H63C 0.9700 . ?
C63A H63D 0.9700 . ?
C63A C64A 1.450(15) . ?
C64A H64C 0.9700 . ?
C64A H64D 0.9700 . ?
O4A C65A 1.415(14) . ?
O4A C68A 1.432(14) . ?
C65A H65C 0.9700 . ?
C65A H65D 0.9700 . ?
C65A C66A 1.468(14) . ?
C66A H66C 0.9700 . ?
C66A H66D 0.9700 . ?
C66A C67A 1.452(15) . ?
C67A H67C 0.9700 . ?
C67A H67D 0.9700 . ?
C67A C68A 1.431(14) . ?
C68A H68C 0.9700 . ?
C68A H68D 0.9700 . ?
O5A C69A 1.405(10) . ?
O5A C72A 1.441(12) . ?
C69A H69C 0.9700 . ?
C69A H69D 0.9700 . ?
C69A C70A 1.553(11) . ?
C70A H70C 0.9700 . ?
C70A H70D 0.9700 . ?
C70A C71A 1.382(11) . ?
C71A H71C 0.9700 . ?
C71A H71D 0.9700 . ?
C71A C72A 1.405(11) . ?
C72A H72C 0.9700 . ?
C72A H72D 0.9700 . ?
O6A C73A 1.427(9) . ?
O6A C76A 1.421(10) . ?
C73A H73C 0.9700 . ?
C73A H73D 0.9700 . ?
C73A C74A 1.480(10) . ?
C74A H74C 0.9700 . ?
C74A H74D 0.9700 . ?
C74A C75A 1.465(12) . ?
C75A H75C 0.9700 . ?
C75A H75D 0.9700 . ?
C75A C76A 1.478(11) . ?
C76A H76C 0.9700 . ?
C76A H76D 0.9700 . ?
O7A C77A 1.415(12) . ?
O7A C80A 1.429(11) . ?
C77A H77C 0.9700 . ?
C77A H77D 0.9700 . ?
C77A C78A 1.487(13) . ?
C78A H78C 0.9700 . ?
C78A H78D 0.9700 . ?
C78A C79A 1.486(14) . ?
C79A H79C 0.9700 . ?
C79A H79D 0.9700 . ?
C79A C80A 1.455(12) . ?
C80A H80C 0.9700 . ?
C80A H80D 0.9700 . ?
O8A C81A 1.417(10) . ?
O8A C84A 1.436(10) . ?
C81A H81C 0.9700 . ?
C81A H81D 0.9700 . ?
C81A C82A 1.502(12) . ?
C82A H82C 0.9700 . ?
C82A H82D 0.9700 . ?
C82A C83A 1.438(12) . ?
C83A H83C 0.9700 . ?
C83A H83D 0.9700 . ?
C83A C84A 1.462(11) . ?
C84A H84C 0.9700 . ?
C84A H84D 0.9700 . ?
O10A C89A 1.375(13) . ?
O10A C92A 1.457(13) . ?
C89A H89C 0.9700 . ?
C89A H89D 0.9700 . ?
C89A C90A 1.483(14) . ?
C90A H90C 0.9700 . ?
C90A H90D 0.9700 . ?
C90A C91A 1.425(13) . ?
C91A H91C 0.9700 . ?
C91A H91D 0.9700 . ?
C91A C92A 1.452(13) . ?
C92A H92C 0.9700 . ?
C92A H92D 0.9700 . ?
O11A C93A 1.384(12) . ?
O11A C96A 1.413(13) . ?
C93A H93C 0.9700 . ?
C93A H93D 0.9700 . ?
C93A C94A 1.431(12) . ?
C94A H94C 0.9700 . ?
C94A H94D 0.9700 . ?
C94A C95A 1.470(13) . ?
C95A H95C 0.9700 . ?
C95A H95D 0.9700 . ?
C95A C96A 1.472(12) . ?
C96A H96C 0.9700 . ?
C96A H96D 0.9700 . ?

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
Cl2 Dy1 Cl1 102.88(5) . . ?
O1 Dy1 Cl1 119.16(6) . . ?
O1 Dy1 Cl2 97.93(6) . . ?
O2 Dy1 Cl1 101.10(6) . . ?
O2 Dy1 Cl2 112.05(6) . . ?
O2 Dy1 O1 122.37(8) . . ?
C1 O1 Dy1 159.43(18) . . ?
C31 O2 Dy1 158.99(18) . . ?
O1 C1 C2 119.5(2) . . ?
O1 C1 C6 120.7(2) . . ?
C6 C1 C2 119.8(2) . . ?
C1 C2 C7 122.0(2) . . ?
C3 C2 C1 118.0(3) . . ?
C3 C2 C7 120.1(2) . . ?
C2 C3 H3 118.3 . . ?
C4 C3 C2 123.3(2) . . ?
C4 C3 H3 118.3 . . ?
C3 C4 C5 116.7(3) . . ?
C3 C4 C17 120.8(2) . . ?
C5 C4 C17 122.5(3) . . ?
C4 C5 H5 118.4 . . ?
C4 C5 C6 123.3(3) . . ?
C6 C5 H5 118.4 . . ?
C1 C6 C21 122.5(2) . . ?
C5 C6 C1 118.0(2) . . ?
C5 C6 C21 119.4(2) . . ?
C2 C7 C8 111.8(2) . . ?
C2 C7 C9 109.5(2) . . ?
C2 C7 C10 112.6(2) . . ?
C8 C7 C10 106.0(2) . . ?
C9 C7 C8 107.3(3) . . ?
C9 C7 C10 109.5(3) . . ?
C7 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C11 C8 C7 111.1(3) . . ?
C11 C8 H8A 109.4 . . ?
C11 C8 H8B 109.4 . . ?
C7 C9 H9A 109.4 . . ?
C7 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C13 C9 C7 111.0(3) . . ?
C13 C9 H9A 109.4 . . ?
C13 C9 H9B 109.4 . . ?
C7 C10 H10A 109.3 . . ?
C7 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
C15 C10 C7 111.4(3) . . ?
C15 C10 H10A 109.3 . . ?
C15 C10 H10B 109.3 . . ?
C8 C11 H11 109.3 . . ?
C12 C11 C8 109.6(3) . . ?
C12 C11 H11 109.3 . . ?
C12 C11 C16 109.7(3) . . ?
C16 C11 C8 109.7(3) . . ?
C16 C11 H11 109.3 . . ?
C11 C12 H12A 109.8 . . ?
C11 C12 H12B 109.8 . . ?
C11 C12 C13 109.2(3) . . ?
H12A C12 H12B 108.3 . . ?
C13 C12 H12A 109.8 . . ?
C13 C12 H12B 109.8 . . ?
C9 C13 H13 109.4 . . ?
C12 C13 C9 109.0(3) . . ?
C12 C13 H13 109.4 . . ?
C14 C13 C9 109.7(3) . . ?
C14 C13 C12 110.0(3) . . ?
C14 C13 H13 109.4 . . ?
C13 C14 H14A 109.6 . . ?
C13 C14 H14B 109.6 . . ?
C13 C14 C15 110.2(3) . . ?
H14A C14 H14B 108.1 . . ?
C15 C14 H14A 109.6 . . ?
C15 C14 H14B 109.6 . . ?
C10 C15 H15 109.7 . . ?
C14 C15 C10 109.8(3) . . ?
C14 C15 H15 109.7 . . ?
C14 C15 C16 109.2(3) . . ?
C16 C15 C10 108.7(3) . . ?
C16 C15 H15 109.7 . . ?
C11 C16 C15 109.1(3) . . ?
C11 C16 H16A 109.9 . . ?
C11 C16 H16B 109.9 . . ?
C15 C16 H16A 109.9 . . ?
C15 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
C18 C17 C4 110.8(3) . . ?
C18 C17 C19 108.6(5) . . ?
C18 C17 C20 108.8(4) . . ?
C19 C17 C4 108.8(3) . . ?
C20 C17 C4 113.3(3) . . ?
C20 C17 C19 106.5(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C6 C21 C24 112.9(2) . . ?
C22 C21 C6 112.0(2) . . ?
C22 C21 C24 106.2(2) . . ?
C23 C21 C6 109.0(2) . . ?
C23 C21 C22 107.2(2) . . ?
C23 C21 C24 109.3(2) . . ?
C21 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C25 C22 C21 111.4(2) . . ?
C25 C22 H22A 109.4 . . ?
C25 C22 H22B 109.4 . . ?
C21 C23 H23A 109.4 . . ?
C21 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C27 C23 C21 111.2(2) . . ?
C27 C23 H23A 109.4 . . ?
C27 C23 H23B 109.4 . . ?
C21 C24 H24A 109.3 . . ?
C21 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
C29 C24 C21 111.5(2) . . ?
C29 C24 H24A 109.3 . . ?
C29 C24 H24B 109.3 . . ?
C22 C25 H25 109.4 . . ?
C26 C25 C22 109.4(3) . . ?
C26 C25 H25 109.4 . . ?
C30 C25 C22 109.7(3) . . ?
C30 C25 H25 109.4 . . ?
C30 C25 C26 109.4(3) . . ?
C25 C26 H26A 109.8 . . ?
C25 C26 H26B 109.8 . . ?
H26A C26 H26B 108.3 . . ?
C27 C26 C25 109.3(3) . . ?
C27 C26 H26A 109.8 . . ?
C27 C26 H26B 109.8 . . ?
C23 C27 H27 109.4 . . ?
C26 C27 C23 109.3(2) . . ?
C26 C27 H27 109.4 . . ?
C26 C27 C28 110.0(3) . . ?
C28 C27 C23 109.4(2) . . ?
C28 C27 H27 109.4 . . ?
C27 C28 H28A 109.7 . . ?
C27 C28 H28B 109.7 . . ?
C27 C28 C29 109.8(2) . . ?
H28A C28 H28B 108.2 . . ?
C29 C28 H28A 109.7 . . ?
C29 C28 H28B 109.7 . . ?
C24 C29 H29 109.6 . . ?
C28 C29 C24 109.0(2) . . ?
C28 C29 H29 109.6 . . ?
C30 C29 C24 109.3(2) . . ?
C30 C29 C28 109.6(3) . . ?
C30 C29 H29 109.6 . . ?
C25 C30 H30A 109.8 . . ?
C25 C30 H30B 109.8 . . ?
C29 C30 C25 109.3(2) . . ?
C29 C30 H30A 109.8 . . ?
C29 C30 H30B 109.8 . . ?
H30A C30 H30B 108.3 . . ?
O2 C31 C32 121.8(2) . . ?
O2 C31 C36 118.9(2) . . ?
C32 C31 C36 119.3(3) . . ?
C31 C32 C37 127.8(3) . . ?
C33 C32 C31 117.9(2) . . ?
C33 C32 C37 114.3(2) . . ?
C32 C33 H33 117.8 . . ?
C34 C33 C32 124.4(3) . . ?
C34 C33 H33 117.8 . . ?
C33 C34 C35 116.2(3) . . ?
C33 C34 C47 123.0(3) . . ?
C35 C34 C47 120.8(3) . . ?
C34 C35 H35 118.0 . . ?
C34 C35 C36 124.0(3) . . ?
C36 C35 H35 118.0 . . ?
C31 C36 C51 122.1(3) . . ?
C35 C36 C31 118.2(3) . . ?
C35 C36 C51 119.7(2) . . ?
C32 C37 C40 109.1(2) . . ?
C38 C37 C32 117.2(2) . . ?
C38 C37 C39 106.9(2) . . ?
C38 C37 C40 106.0(2) . . ?
C39 C37 C32 108.8(2) . . ?
C39 C37 C40 108.5(2) . . ?
C37 C38 H38A 109.2 . . ?
C37 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?
C41 C38 C37 111.9(2) . . ?
C41 C38 H38A 109.2 . . ?
C41 C38 H38B 109.2 . . ?
C37 C39 H39A 109.3 . . ?
C37 C39 H39B 109.3 . . ?
H39A C39 H39B 107.9 . . ?
C43 C39 C37 111.8(2) . . ?
C43 C39 H39A 109.3 . . ?
C43 C39 H39B 109.3 . . ?
C37 C40 H40A 109.3 . . ?
C37 C40 H40B 109.3 . . ?
H40A C40 H40B 108.0 . . ?
C45 C40 C37 111.6(2) . . ?
C45 C40 H40A 109.3 . . ?
C45 C40 H40B 109.3 . . ?
C38 C41 H41 109.4 . . ?
C42 C41 C38 109.6(2) . . ?
C42 C41 H41 109.4 . . ?
C42 C41 C46 109.7(3) . . ?
C46 C41 C38 109.4(2) . . ?
C46 C41 H41 109.4 . . ?
C41 C42 H42A 109.7 . . ?
C41 C42 H42B 109.7 . . ?
H42A C42 H42B 108.2 . . ?
C43 C42 C41 109.7(3) . . ?
C43 C42 H42A 109.7 . . ?
C43 C42 H42B 109.7 . . ?
C39 C43 H43 109.7 . . ?
C39 C43 C44 108.9(3) . . ?
C42 C43 C39 109.2(2) . . ?
C42 C43 H43 109.7 . . ?
C42 C43 C44 109.5(3) . . ?
C44 C43 H43 109.7 . . ?
C43 C44 H44A 109.6 . . ?
C43 C44 H44B 109.6 . . ?
H44A C44 H44B 108.1 . . ?
C45 C44 C43 110.1(3) . . ?
C45 C44 H44A 109.6 . . ?
C45 C44 H44B 109.6 . . ?
C40 C45 H45 109.6 . . ?
C44 C45 C40 109.4(2) . . ?
C44 C45 H45 109.6 . . ?
C46 C45 C40 109.3(3) . . ?
C46 C45 C44 109.5(3) . . ?
C46 C45 H45 109.6 . . ?
C41 C46 H46A 109.9 . . ?
C41 C46 H46B 109.9 . . ?
C45 C46 C41 109.1(2) . . ?
C45 C46 H46A 109.9 . . ?
C45 C46 H46B 109.9 . . ?
H46A C46 H46B 108.3 . . ?
C34 C47 C48 112.4(3) . . ?
C34 C47 C50 110.9(3) . . ?
C48 C47 C50 106.7(3) . . ?
C49 C47 C34 109.0(3) . . ?
C49 C47 C48 108.7(3) . . ?
C49 C47 C50 109.1(3) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C36 C51 C52 111.2(2) . . ?
C53 C51 C36 111.0(2) . . ?
C53 C51 C52 109.6(2) . . ?
C53 C51 C54 107.1(2) . . ?
C54 C51 C36 111.0(2) . . ?
C54 C51 C52 106.8(2) . . ?
C51 C52 H52A 109.6 . . ?
C51 C52 H52B 109.6 . . ?
H52A C52 H52B 108.1 . . ?
C55 C52 C51 110.4(2) . . ?
C55 C52 H52A 109.6 . . ?
C55 C52 H52B 109.6 . . ?
C51 C53 H53A 109.4 . . ?
C51 C53 H53B 109.4 . . ?
C51 C53 C57 111.1(2) . . ?
H53A C53 H53B 108.0 . . ?
C57 C53 H53A 109.4 . . ?
C57 C53 H53B 109.4 . . ?
C51 C54 H54A 109.4 . . ?
C51 C54 H54B 109.4 . . ?
H54A C54 H54B 108.0 . . ?
C59 C54 C51 111.3(3) . . ?
C59 C54 H54A 109.4 . . ?
C59 C54 H54B 109.4 . . ?
C52 C55 H55 109.6 . . ?
C56 C55 C52 109.8(3) . . ?
C56 C55 H55 109.6 . . ?
C56 C55 C60 108.9(3) . . ?
C60 C55 C52 109.4(3) . . ?
C60 C55 H55 109.6 . . ?
C55 C56 H56A 109.6 . . ?
C55 C56 H56B 109.6 . . ?
H56A C56 H56B 108.1 . . ?
C57 C56 C55 110.2(3) . . ?
C57 C56 H56A 109.6 . . ?
C57 C56 H56B 109.6 . . ?
C53 C57 H57 109.5 . . ?
C56 C57 C53 109.4(2) . . ?
C56 C57 H57 109.5 . . ?
C58 C57 C53 109.7(3) . . ?
C58 C57 C56 109.1(3) . . ?
C58 C57 H57 109.5 . . ?
C57 C58 H58A 109.9 . . ?
C57 C58 H58B 109.9 . . ?
H58A C58 H58B 108.3 . . ?
C59 C58 C57 109.0(3) . . ?
C59 C58 H58A 109.9 . . ?
C59 C58 H58B 109.9 . . ?
C54 C59 H59 109.2 . . ?
C58 C59 C54 109.2(3) . . ?
C58 C59 H59 109.2 . . ?
C60 C59 C54 109.5(3) . . ?
C60 C59 C58 110.6(3) . . ?
C60 C59 H59 109.2 . . ?
C55 C60 H60A 109.9 . . ?
C55 C60 H60B 109.9 . . ?
C59 C60 C55 109.0(3) . . ?
C59 C60 H60A 109.9 . . ?
C59 C60 H60B 109.9 . . ?
H60A C60 H60B 108.3 . . ?
O3 Na1 O4 83.74(15) . . ?
O3 Na1 O6A 164.5(2) . . ?
O3 Na1 O8A 80.2(2) . . ?
O5 Na1 O6 91.6(7) . . ?
O5 Na1 O4A 87.4(8) . . ?
O5 Na1 O7A 167.4(9) . . ?
O6 Na1 O4A 76.3(6) . . ?
O7 Na1 O3 95.6(4) . . ?
O7 Na1 O4 89.8(4) . . ?
O7 Na1 O5A 171.1(8) . . ?
O7 Na1 O6A 89.9(4) . . ?
O7 Na1 O8A 88.7(4) . . ?
O8 Na1 O5 89.5(6) . . ?
O8 Na1 O6 91.6(4) . . ?
O8 Na1 O4A 167.3(6) . . ?
O8 Na1 O7A 95.1(5) . . ?
O3A Na1 O5 102.1(8) . . ?
O3A Na1 O6 157.8(7) . . ?
O3A Na1 O8 105.8(5) . . ?
O3A Na1 O4A 86.9(7) . . ?
O3A Na1 O7A 88.0(6) . . ?
O5A Na1 O3 92.9(6) . . ?
O5A Na1 O4 88.3(4) . . ?
O5A Na1 O6A 82.7(5) . . ?
O5A Na1 O8A 95.6(5) . . ?
O6A Na1 O4 110.9(2) . . ?
O6A Na1 O8A 85.5(3) . . ?
O7A Na1 O6 76.5(5) . . ?
O7A Na1 O4A 85.6(7) . . ?
O8A Na1 O4 163.6(2) . . ?
C61 O3 Na1 126.8(4) . . ?
C64 O3 Na1 123.2(3) . . ?
C64 O3 C61 109.2(5) . . ?
O3 C61 H61A 110.6 . . ?
O3 C61 H61B 110.6 . . ?
O3 C61 C62 105.9(6) . . ?
H61A C61 H61B 108.7 . . ?
C62 C61 H61A 110.6 . . ?
C62 C61 H61B 110.6 . . ?
C61 C62 H62A 110.2 . . ?
C61 C62 H62B 110.2 . . ?
C61 C62 C63 107.3(7) . . ?
H62A C62 H62B 108.5 . . ?
C63 C62 H62A 110.2 . . ?
C63 C62 H62B 110.2 . . ?
C62 C63 H63A 110.8 . . ?
C62 C63 H63B 110.8 . . ?
H63A C63 H63B 108.8 . . ?
C64 C63 C62 104.9(6) . . ?
C64 C63 H63A 110.8 . . ?
C64 C63 H63B 110.8 . . ?
O3 C64 H64A 109.6 . . ?
O3 C64 H64B 109.6 . . ?
C63 C64 O3 110.5(5) . . ?
C63 C64 H64A 109.6 . . ?
C63 C64 H64B 109.6 . . ?
H64A C64 H64B 108.1 . . ?
C65 O4 Na1 129.2(4) . . ?
C65 O4 C68 107.6(4) . . ?
C68 O4 Na1 123.2(4) . . ?
O4 C65 H65A 109.7 . . ?
O4 C65 H65B 109.7 . . ?
O4 C65 C66 109.8(5) . . ?
H65A C65 H65B 108.2 . . ?
C66 C65 H65A 109.7 . . ?
C66 C65 H65B 109.7 . . ?
C65 C66 H66A 110.8 . . ?
C65 C66 H66B 110.8 . . ?
C65 C66 C67 104.7(5) . . ?
H66A C66 H66B 108.9 . . ?
C67 C66 H66A 110.8 . . ?
C67 C66 H66B 110.8 . . ?
C66 C67 H67A 110.7 . . ?
C66 C67 H67B 110.7 . . ?
H67A C67 H67B 108.8 . . ?
C68 C67 C66 105.4(6) . . ?
C68 C67 H67A 110.7 . . ?
C68 C67 H67B 110.7 . . ?
O4 C68 C67 107.6(6) . . ?
O4 C68 H68A 110.2 . . ?
O4 C68 H68B 110.2 . . ?
C67 C68 H68A 110.2 . . ?
C67 C68 H68B 110.2 . . ?
H68A C68 H68B 108.5 . . ?
C69 O5 Na1 128.1(10) . . ?
C69 O5 C72 107.4(9) . . ?
C72 O5 Na1 124.0(11) . . ?
O5 C69 H69A 110.8 . . ?
O5 C69 H69B 110.8 . . ?
O5 C69 C70 104.7(11) . . ?
H69A C69 H69B 108.9 . . ?
C70 C69 H69A 110.8 . . ?
C70 C69 H69B 110.8 . . ?
C69 C70 H70A 110.6 . . ?
C69 C70 H70B 110.6 . . ?
H70A C70 H70B 108.7 . . ?
C71 C70 C69 105.7(10) . . ?
C71 C70 H70A 110.6 . . ?
C71 C70 H70B 110.6 . . ?
C70 C71 H71A 110.3 . . ?
C70 C71 H71B 110.3 . . ?
C70 C71 C72 106.9(9) . . ?
H71A C71 H71B 108.6 . . ?
C72 C71 H71A 110.3 . . ?
C72 C71 H71B 110.3 . . ?
O5 C72 H72A 109.6 . . ?
O5 C72 H72B 109.6 . . ?
C71 C72 O5 110.1(9) . . ?
C71 C72 H72A 109.6 . . ?
C71 C72 H72B 109.6 . . ?
H72A C72 H72B 108.1 . . ?
C73 O6 Na1 128.5(6) . . ?
C76 O6 Na1 124.2(7) . . ?
C76 O6 C73 106.2(7) . . ?
O6 C73 H73A 110.7 . . ?
O6 C73 H73B 110.7 . . ?
O6 C73 C74 105.3(8) . . ?
H73A C73 H73B 108.8 . . ?
C74 C73 H73A 110.7 . . ?
C74 C73 H73B 110.7 . . ?
C73 C74 H74A 110.3 . . ?
C73 C74 H74B 110.3 . . ?
H74A C74 H74B 108.5 . . ?
C75 C74 C73 107.1(9) . . ?
C75 C74 H74A 110.3 . . ?
C75 C74 H74B 110.3 . . ?
C74 C75 H75A 111.6 . . ?
C74 C75 H75B 111.6 . . ?
H75A C75 H75B 109.4 . . ?
C76 C75 C74 100.8(11) . . ?
C76 C75 H75A 111.6 . . ?
C76 C75 H75B 111.6 . . ?
O6 C76 C75 107.5(10) . . ?
O6 C76 H76A 110.2 . . ?
O6 C76 H76B 110.2 . . ?
C75 C76 H76A 110.2 . . ?
C75 C76 H76B 110.2 . . ?
H76A C76 H76B 108.5 . . ?
C77 O7 Na1 128.9(9) . . ?
C77 O7 C80 111.4(8) . . ?
C80 O7 Na1 119.7(8) . . ?
O7 C77 H77A 110.6 . . ?
O7 C77 H77B 110.6 . . ?
O7 C77 C78 105.8(10) . . ?
H77A C77 H77B 108.7 . . ?
C78 C77 H77A 110.6 . . ?
C78 C77 H77B 110.6 . . ?
C77 C78 H78A 110.7 . . ?
C77 C78 H78B 110.7 . . ?
C77 C78 C79 105.2(9) . . ?
H78A C78 H78B 108.8 . . ?
C79 C78 H78A 110.7 . . ?
C79 C78 H78B 110.7 . . ?
C78 C79 H79A 110.3 . . ?
C78 C79 H79B 110.3 . . ?
H79A C79 H79B 108.6 . . ?
C80 C79 C78 106.9(9) . . ?
C80 C79 H79A 110.3 . . ?
C80 C79 H79B 110.3 . . ?
O7 C80 H80A 110.7 . . ?
O7 C80 H80B 110.7 . . ?
C79 C80 O7 105.2(8) . . ?
C79 C80 H80A 110.7 . . ?
C79 C80 H80B 110.7 . . ?
H80A C80 H80B 108.8 . . ?
C81 O8 Na1 135.1(7) . . ?
C81 O8 C84 105.6(8) . . ?
C84 O8 Na1 119.3(7) . . ?
O8 C81 H81A 110.4 . . ?
O8 C81 H81B 110.4 . . ?
O8 C81 C82 106.4(8) . . ?
H81A C81 H81B 108.6 . . ?
C82 C81 H81A 110.4 . . ?
C82 C81 H81B 110.4 . . ?
C81 C82 H82A 110.8 . . ?
C81 C82 H82B 110.8 . . ?
H82A C82 H82B 108.9 . . ?
C83 C82 C81 104.8(8) . . ?
C83 C82 H82A 110.8 . . ?
C83 C82 H82B 110.8 . . ?
C82 C83 H83A 110.4 . . ?
C82 C83 H83B 110.4 . . ?
C82 C83 C84 106.6(9) . . ?
H83A C83 H83B 108.6 . . ?
C84 C83 H83A 110.4 . . ?
C84 C83 H83B 110.4 . . ?
O8 C84 C83 106.9(9) . . ?
O8 C84 H84A 110.3 . . ?
O8 C84 H84B 110.3 . . ?
C83 C84 H84A 110.3 . . ?
C83 C84 H84B 110.3 . . ?
H84A C84 H84B 108.6 . . ?
C85 O9 C88 107.9(7) . . ?
O9 C85 H85A 110.8 . . ?
O9 C85 H85B 110.8 . . ?
O9 C85 C86 104.7(7) . . ?
H85A C85 H85B 108.9 . . ?
C86 C85 H85A 110.8 . . ?
C86 C85 H85B 110.8 . . ?
C85 C86 H86A 111.2 . . ?
C85 C86 H86B 111.2 . . ?
H86A C86 H86B 109.1 . . ?
C87 C86 C85 102.9(7) . . ?
C87 C86 H86A 111.2 . . ?
C87 C86 H86B 111.2 . . ?
C86 C87 H87A 111.1 . . ?
C86 C87 H87B 111.1 . . ?
H87A C87 H87B 109.0 . . ?
C88 C87 C86 103.5(7) . . ?
C88 C87 H87A 111.1 . . ?
C88 C87 H87B 111.1 . . ?
O9 C88 H88A 110.5 . . ?
O9 C88 H88B 110.5 . . ?
C87 C88 O9 105.9(6) . . ?
C87 C88 H88A 110.5 . . ?
C87 C88 H88B 110.5 . . ?
H88A C88 H88B 108.7 . . ?
C89 O10 C92 99.1(9) . . ?
O10 C89 H89A 111.4 . . ?
O10 C89 H89B 111.4 . . ?
O10 C89 C90 102.1(11) . . ?
H89A C89 H89B 109.2 . . ?
C90 C89 H89A 111.4 . . ?
C90 C89 H89B 111.4 . . ?
C89 C90 H90A 111.5 . . ?
C89 C90 H90B 111.5 . . ?
H90A C90 H90B 109.3 . . ?
C91 C90 C89 101.5(10) . . ?
C91 C90 H90A 111.5 . . ?
C91 C90 H90B 111.5 . . ?
C90 C91 H91A 110.3 . . ?
C90 C91 H91B 110.3 . . ?
H91A C91 H91B 108.5 . . ?
C92 C91 C90 107.2(10) . . ?
C92 C91 H91A 110.3 . . ?
C92 C91 H91B 110.3 . . ?
O10 C92 H92A 110.4 . . ?
O10 C92 H92B 110.4 . . ?
C91 C92 O10 106.5(10) . . ?
C91 C92 H92A 110.4 . . ?
C91 C92 H92B 110.4 . . ?
H92A C92 H92B 108.6 . . ?
C93 O11 C96 109.3(9) . . ?
O11 C93 H93A 110.4 . . ?
O11 C93 H93B 110.4 . . ?
O11 C93 C94 106.7(9) . . ?
H93A C93 H93B 108.6 . . ?
C94 C93 H93A 110.4 . . ?
C94 C93 H93B 110.4 . . ?
C93 C94 H94A 110.5 . . ?
C93 C94 H94B 110.5 . . ?
C93 C94 C95 106.1(9) . . ?
H94A C94 H94B 108.7 . . ?
C95 C94 H94A 110.5 . . ?
C95 C94 H94B 110.5 . . ?
C94 C95 H95A 110.8 . . ?
C94 C95 H95B 110.8 . . ?
C94 C95 C96 104.6(9) . . ?
H95A C95 H95B 108.9 . . ?
C96 C95 H95A 110.8 . . ?
C96 C95 H95B 110.8 . . ?
O11 C96 C95 106.0(9) . . ?
O11 C96 H96A 110.5 . . ?
O11 C96 H96B 110.5 . . ?
C95 C96 H96A 110.5 . . ?
C95 C96 H96B 110.5 . . ?
H96A C96 H96B 108.7 . . ?
C61A O3A Na1 124.6(12) . . ?
C61A O3A C64A 106.3(12) . . ?
C64A O3A Na1 125.7(18) . . ?
O3A C61A H61C 110.4 . . ?
O3A C61A H61D 110.4 . . ?
O3A C61A C62A 106.5(12) . . ?
H61C C61A H61D 108.6 . . ?
C62A C61A H61C 110.4 . . ?
C62A C61A H61D 110.4 . . ?
C61A C62A H62C 110.7 . . ?
C61A C62A H62D 110.7 . . ?
H62C C62A H62D 108.8 . . ?
C63A C62A C61A 105.4(13) . . ?
C63A C62A H62C 110.7 . . ?
C63A C62A H62D 110.7 . . ?
C62A C63A H63C 111.7 . . ?
C62A C63A H63D 111.7 . . ?
H63C C63A H63D 109.5 . . ?
C64A C63A C62A 100.2(16) . . ?
C64A C63A H63C 111.7 . . ?
C64A C63A H63D 111.7 . . ?
O3A C64A C63A 105.6(15) . . ?
O3A C64A H64C 110.6 . . ?
O3A C64A H64D 110.6 . . ?
C63A C64A H64C 110.6 . . ?
C63A C64A H64D 110.6 . . ?
H64C C64A H64D 108.8 . . ?
C65A O4A Na1 125.3(16) . . ?
C65A O4A C68A 105.6(13) . . ?
C68A O4A Na1 128.1(15) . . ?
O4A C65A H65C 110.1 . . ?
O4A C65A H65D 110.1 . . ?
O4A C65A C66A 108.1(13) . . ?
H65C C65A H65D 108.4 . . ?
C66A C65A H65C 110.1 . . ?
C66A C65A H65D 110.1 . . ?
C65A C66A H66C 110.6 . . ?
C65A C66A H66D 110.6 . . ?
H66C C66A H66D 108.7 . . ?
C67A C66A C65A 105.9(13) . . ?
C67A C66A H66C 110.6 . . ?
C67A C66A H66D 110.6 . . ?
C66A C67A H67C 110.4 . . ?
C66A C67A H67D 110.4 . . ?
H67C C67A H67D 108.6 . . ?
C68A C67A C66A 106.7(14) . . ?
C68A C67A H67C 110.4 . . ?
C68A C67A H67D 110.4 . . ?
O4A C68A H68C 110.0 . . ?
O4A C68A H68D 110.0 . . ?
C67A C68A O4A 108.4(14) . . ?
C67A C68A H68C 110.0 . . ?
C67A C68A H68D 110.0 . . ?
H68C C68A H68D 108.4 . . ?
C69A O5A Na1 127.2(8) . . ?
C69A O5A C72A 108.8(7) . . ?
C72A O5A Na1 123.5(9) . . ?
O5A C69A H69C 111.4 . . ?
O5A C69A H69D 111.4 . . ?
O5A C69A C70A 101.8(9) . . ?
H69C C69A H69D 109.3 . . ?
C70A C69A H69C 111.4 . . ?
C70A C69A H69D 111.4 . . ?
C69A C70A H70C 110.6 . . ?
C69A C70A H70D 110.6 . . ?
H70C C70A H70D 108.7 . . ?
C71A C70A C69A 105.8(9) . . ?
C71A C70A H70C 110.6 . . ?
C71A C70A H70D 110.6 . . ?
C70A C71A H71C 110.6 . . ?
C70A C71A H71D 110.6 . . ?
C70A C71A C72A 105.6(9) . . ?
H71C C71A H71D 108.8 . . ?
C72A C71A H71C 110.6 . . ?
C72A C71A H71D 110.6 . . ?
O5A C72A H72C 110.0 . . ?
O5A C72A H72D 110.0 . . ?
C71A C72A O5A 108.6(8) . . ?
C71A C72A H72C 110.0 . . ?
C71A C72A H72D 110.0 . . ?
H72C C72A H72D 108.3 . . ?
C73A O6A Na1 132.5(5) . . ?
C76A O6A Na1 117.8(5) . . ?
C76A O6A C73A 109.6(6) . . ?
O6A C73A H73C 110.9 . . ?
O6A C73A H73D 110.9 . . ?
O6A C73A C74A 104.1(7) . . ?
H73C C73A H73D 108.9 . . ?
C74A C73A H73C 110.9 . . ?
C74A C73A H73D 110.9 . . ?
C73A C74A H74C 110.3 . . ?
C73A C74A H74D 110.3 . . ?
H74C C74A H74D 108.6 . . ?
C75A C74A C73A 106.9(8) . . ?
C75A C74A H74C 110.3 . . ?
C75A C74A H74D 110.3 . . ?
C74A C75A H75C 111.4 . . ?
C74A C75A H75D 111.4 . . ?
C74A C75A C76A 101.7(9) . . ?
H75C C75A H75D 109.3 . . ?
C76A C75A H75C 111.4 . . ?
C76A C75A H75D 111.4 . . ?
O6A C76A C75A 107.9(8) . . ?
O6A C76A H76C 110.1 . . ?
O6A C76A H76D 110.1 . . ?
C75A C76A H76C 110.1 . . ?
C75A C76A H76D 110.1 . . ?
H76C C76A H76D 108.4 . . ?
C77A O7A Na1 128.3(9) . . ?
C77A O7A C80A 106.6(8) . . ?
C80A O7A Na1 124.8(7) . . ?
O7A C77A H77C 110.5 . . ?
O7A C77A H77D 110.5 . . ?
O7A C77A C78A 106.3(10) . . ?
H77C C77A H77D 108.7 . . ?
C78A C77A H77C 110.5 . . ?
C78A C77A H77D 110.5 . . ?
C77A C78A H78C 112.2 . . ?
C77A C78A H78D 112.2 . . ?
H78C C78A H78D 109.8 . . ?
C79A C78A C77A 98.0(11) . . ?
C79A C78A H78C 112.2 . . ?
C79A C78A H78D 112.2 . . ?
C78A C79A H79C 111.5 . . ?
C78A C79A H79D 111.5 . . ?
H79C C79A H79D 109.3 . . ?
C80A C79A C78A 101.5(11) . . ?
C80A C79A H79C 111.5 . . ?
C80A C79A H79D 111.5 . . ?
O7A C80A C79A 105.6(9) . . ?
O7A C80A H80C 110.6 . . ?
O7A C80A H80D 110.6 . . ?
C79A C80A H80C 110.6 . . ?
C79A C80A H80D 110.6 . . ?
H80C C80A H80D 108.8 . . ?
C81A O8A Na1 132.0(7) . . ?
C81A O8A C84A 104.2(7) . . ?
C84A O8A Na1 121.5(6) . . ?
O8A C81A H81C 110.1 . . ?
O8A C81A H81D 110.1 . . ?
O8A C81A C82A 108.2(8) . . ?
H81C C81A H81D 108.4 . . ?
C82A C81A H81C 110.1 . . ?
C82A C81A H81D 110.1 . . ?
C81A C82A H82C 110.9 . . ?
C81A C82A H82D 110.9 . . ?
H82C C82A H82D 108.9 . . ?
C83A C82A C81A 104.3(9) . . ?
C83A C82A H82C 110.9 . . ?
C83A C82A H82D 110.9 . . ?
C82A C83A H83C 111.6 . . ?
C82A C83A H83D 111.6 . . ?
C82A C83A C84A 101.1(9) . . ?
H83C C83A H83D 109.4 . . ?
C84A C83A H83C 111.6 . . ?
C84A C83A H83D 111.6 . . ?
O8A C84A C83A 108.9(8) . . ?
O8A C84A H84C 109.9 . . ?
O8A C84A H84D 109.9 . . ?
C83A C84A H84C 109.9 . . ?
C83A C84A H84D 109.9 . . ?
H84C C84A H84D 108.3 . . ?
C89A O10A C92A 105.0(11) . . ?
O10A C89A H89C 109.7 . . ?
O10A C89A H89D 109.7 . . ?
O10A C89A C90A 109.8(11) . . ?
H89C C89A H89D 108.2 . . ?
C90A C89A H89C 109.7 . . ?
C90A C89A H89D 109.7 . . ?
C89A C90A H90C 110.3 . . ?
C89A C90A H90D 110.3 . . ?
H90C C90A H90D 108.6 . . ?
C91A C90A C89A 107.0(11) . . ?
C91A C90A H90C 110.3 . . ?
C91A C90A H90D 110.3 . . ?
C90A C91A H91C 110.9 . . ?
C90A C91A H91D 110.9 . . ?
C90A C91A C92A 104.1(12) . . ?
H91C C91A H91D 108.9 . . ?
C92A C91A H91C 110.9 . . ?
C92A C91A H91D 110.9 . . ?
O10A C92A H92C 109.9 . . ?
O10A C92A H92D 109.9 . . ?
C91A C92A O10A 109.0(12) . . ?
C91A C92A H92C 109.9 . . ?
C91A C92A H92D 109.9 . . ?
H92C C92A H92D 108.3 . . ?
C93A O11A C96A 110.8(11) . . ?
O11A C93A H93C 110.1 . . ?
O11A C93A H93D 110.1 . . ?
O11A C93A C94A 108.2(10) . . ?
H93C C93A H93D 108.4 . . ?
C94A C93A H93C 110.1 . . ?
C94A C93A H93D 110.1 . . ?
C93A C94A H94C 110.2 . . ?
C93A C94A H94D 110.2 . . ?
C93A C94A C95A 107.6(10) . . ?
H94C C94A H94D 108.5 . . ?
C95A C94A H94C 110.2 . . ?
C95A C94A H94D 110.2 . . ?
C94A C95A H95C 110.7 . . ?
C94A C95A H95D 110.7 . . ?
C94A C95A C96A 105.3(10) . . ?
H95C C95A H95D 108.8 . . ?
C96A C95A H95C 110.7 . . ?
C96A C95A H95D 110.7 . . ?
O11A C96A C95A 107.2(11) . . ?
O11A C96A H96C 110.3 . . ?
O11A C96A H96D 110.3 . . ?
C95A C96A H96C 110.3 . . ?
C95A C96A H96D 110.3 . . ?
H96C C96A H96D 108.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O1 C1 C2 100.8(5) . . . . ?
Dy1 O1 C1 C6 -78.5(6) . . . . ?
Dy1 O2 C31 C32 45.5(6) . . . . ?
Dy1 O2 C31 C36 -134.6(4) . . . . ?
O1 C1 C2 C3 -169.1(3) . . . . ?
O1 C1 C2 C7 13.0(4) . . . . ?
O1 C1 C6 C5 168.7(3) . . . . ?
O1 C1 C6 C21 -15.6(4) . . . . ?
O2 C31 C32 C33 -179.2(3) . . . . ?
O2 C31 C32 C37 2.2(5) . . . . ?
O2 C31 C36 C35 178.3(3) . . . . ?
O2 C31 C36 C51 -3.2(4) . . . . ?
C1 C2 C3 C4 -2.8(5) . . . . ?
C1 C2 C7 C8 171.5(3) . . . . ?
C1 C2 C7 C9 52.8(4) . . . . ?
C1 C2 C7 C10 -69.3(4) . . . . ?
C1 C6 C21 C22 -170.7(3) . . . . ?
C1 C6 C21 C23 -52.2(4) . . . . ?
C1 C6 C21 C24 69.5(3) . . . . ?
C2 C1 C6 C5 -10.6(4) . . . . ?
C2 C1 C6 C21 165.1(3) . . . . ?
C2 C3 C4 C5 -4.1(5) . . . . ?
C2 C3 C4 C17 176.4(3) . . . . ?
C2 C7 C8 C11 -177.9(3) . . . . ?
C2 C7 C9 C13 -179.6(3) . . . . ?
C2 C7 C10 C15 177.1(2) . . . . ?
C3 C2 C7 C8 -6.3(4) . . . . ?
C3 C2 C7 C9 -125.1(3) . . . . ?
C3 C2 C7 C10 112.8(3) . . . . ?
C3 C4 C5 C6 3.8(5) . . . . ?
C3 C4 C17 C18 50.3(5) . . . . ?
C3 C4 C17 C19 -69.0(5) . . . . ?
C3 C4 C17 C20 172.9(4) . . . . ?
C4 C5 C6 C1 3.5(4) . . . . ?
C4 C5 C6 C21 -172.3(3) . . . . ?
C5 C4 C17 C18 -129.2(5) . . . . ?
C5 C4 C17 C19 111.6(4) . . . . ?
C5 C4 C17 C20 -6.6(5) . . . . ?
C5 C6 C21 C22 4.9(4) . . . . ?
C5 C6 C21 C23 123.4(3) . . . . ?
C5 C6 C21 C24 -114.9(3) . . . . ?
C6 C1 C2 C3 10.2(4) . . . . ?
C6 C1 C2 C7 -167.7(3) . . . . ?
C6 C21 C22 C25 177.4(3) . . . . ?
C6 C21 C23 C27 180.0(2) . . . . ?
C6 C21 C24 C29 -177.5(2) . . . . ?
C7 C2 C3 C4 175.2(3) . . . . ?
C7 C8 C11 C12 59.9(4) . . . . ?
C7 C8 C11 C16 -60.6(4) . . . . ?
C7 C9 C13 C12 -61.3(4) . . . . ?
C7 C9 C13 C14 59.1(4) . . . . ?
C7 C10 C15 C14 -57.2(3) . . . . ?
C7 C10 C15 C16 62.3(4) . . . . ?
C8 C7 C9 C13 58.9(4) . . . . ?
C8 C7 C10 C15 -60.4(3) . . . . ?
C8 C11 C12 C13 -60.2(4) . . . . ?
C8 C11 C16 C15 59.6(4) . . . . ?
C9 C7 C8 C11 -57.9(4) . . . . ?
C9 C7 C10 C15 55.0(3) . . . . ?
C9 C13 C14 C15 -60.7(3) . . . . ?
C10 C7 C8 C11 59.1(4) . . . . ?
C10 C7 C9 C13 -55.7(3) . . . . ?
C10 C15 C16 C11 -60.1(4) . . . . ?
C11 C12 C13 C9 60.9(4) . . . . ?
C11 C12 C13 C14 -59.4(4) . . . . ?
C12 C11 C16 C15 -60.8(4) . . . . ?
C12 C13 C14 C15 59.1(4) . . . . ?
C13 C14 C15 C10 59.8(4) . . . . ?
C13 C14 C15 C16 -59.4(4) . . . . ?
C14 C15 C16 C11 59.7(4) . . . . ?
C16 C11 C12 C13 60.2(4) . . . . ?
C17 C4 C5 C6 -176.7(3) . . . . ?
C21 C22 C25 C26 -59.6(4) . . . . ?
C21 C22 C25 C30 60.5(3) . . . . ?
C21 C23 C27 C26 61.2(3) . . . . ?
C21 C23 C27 C28 -59.2(3) . . . . ?
C21 C24 C29 C28 58.4(3) . . . . ?
C21 C24 C29 C30 -61.4(3) . . . . ?
C22 C21 C23 C27 -58.6(3) . . . . ?
C22 C21 C24 C29 59.4(3) . . . . ?
C22 C25 C26 C27 59.8(3) . . . . ?
C22 C25 C30 C29 -59.3(3) . . . . ?
C23 C21 C22 C25 57.9(3) . . . . ?
C23 C21 C24 C29 -56.0(3) . . . . ?
C23 C27 C28 C29 61.1(3) . . . . ?
C24 C21 C22 C25 -58.9(3) . . . . ?
C24 C21 C23 C27 56.1(3) . . . . ?
C24 C29 C30 C25 59.6(3) . . . . ?
C25 C26 C27 C23 -60.5(3) . . . . ?
C25 C26 C27 C28 59.6(3) . . . . ?
C26 C25 C30 C29 60.7(3) . . . . ?
C26 C27 C28 C29 -58.9(3) . . . . ?
C27 C28 C29 C24 -60.6(3) . . . . ?
C27 C28 C29 C30 59.0(3) . . . . ?
C28 C29 C30 C25 -59.9(3) . . . . ?
C30 C25 C26 C27 -60.4(3) . . . . ?
C31 C32 C33 C34 0.4(4) . . . . ?
C31 C32 C37 C38 -4.5(4) . . . . ?
C31 C32 C37 C39 116.8(3) . . . . ?
C31 C32 C37 C40 -125.0(3) . . . . ?
C31 C36 C51 C52 62.2(4) . . . . ?
C31 C36 C51 C53 -60.0(3) . . . . ?
C31 C36 C51 C54 -179.1(3) . . . . ?
C32 C31 C36 C35 -1.8(4) . . . . ?
C32 C31 C36 C51 176.7(3) . . . . ?
C32 C33 C34 C35 -0.8(5) . . . . ?
C32 C33 C34 C47 177.7(3) . . . . ?
C32 C37 C38 C41 179.5(2) . . . . ?
C32 C37 C39 C43 174.8(2) . . . . ?
C32 C37 C40 C45 -174.2(2) . . . . ?
C33 C32 C37 C38 176.8(2) . . . . ?
C33 C32 C37 C39 -61.9(3) . . . . ?
C33 C32 C37 C40 56.3(3) . . . . ?
C33 C34 C35 C36 -0.1(5) . . . . ?
C33 C34 C47 C48 16.3(4) . . . . ?
C33 C34 C47 C49 -104.3(4) . . . . ?
C33 C34 C47 C50 135.7(3) . . . . ?
C34 C35 C36 C31 1.4(5) . . . . ?
C34 C35 C36 C51 -177.1(3) . . . . ?
C35 C34 C47 C48 -165.2(3) . . . . ?
C35 C34 C47 C49 74.2(4) . . . . ?
C35 C34 C47 C50 -45.8(4) . . . . ?
C35 C36 C51 C52 -119.4(3) . . . . ?
C35 C36 C51 C53 118.4(3) . . . . ?
C35 C36 C51 C54 -0.6(4) . . . . ?
C36 C31 C32 C33 0.9(4) . . . . ?
C36 C31 C32 C37 -177.7(3) . . . . ?
C36 C51 C52 C55 -179.7(3) . . . . ?
C36 C51 C53 C57 -179.5(2) . . . . ?
C36 C51 C54 C59 179.8(3) . . . . ?
C37 C32 C33 C34 179.2(3) . . . . ?
C37 C38 C41 C42 -59.5(3) . . . . ?
C37 C38 C41 C46 60.9(3) . . . . ?
C37 C39 C43 C42 60.5(3) . . . . ?
C37 C39 C43 C44 -59.1(3) . . . . ?
C37 C40 C45 C44 58.7(3) . . . . ?
C37 C40 C45 C46 -61.2(3) . . . . ?
C38 C37 C39 C43 -57.8(3) . . . . ?
C38 C37 C40 C45 58.7(3) . . . . ?
C38 C41 C42 C43 59.5(3) . . . . ?
C38 C41 C46 C45 -59.7(3) . . . . ?
C39 C37 C38 C41 57.2(3) . . . . ?
C39 C37 C40 C45 -55.8(3) . . . . ?
C39 C43 C44 C45 60.6(3) . . . . ?
C40 C37 C38 C41 -58.4(3) . . . . ?
C40 C37 C39 C43 56.1(3) . . . . ?
C40 C45 C46 C41 60.1(3) . . . . ?
C41 C42 C43 C39 -60.0(3) . . . . ?
C41 C42 C43 C44 59.2(3) . . . . ?
C42 C41 C46 C45 60.5(3) . . . . ?
C42 C43 C44 C45 -58.8(3) . . . . ?
C43 C44 C45 C40 -60.6(3) . . . . ?
C43 C44 C45 C46 59.1(3) . . . . ?
C44 C45 C46 C41 -59.7(3) . . . . ?
C46 C41 C42 C43 -60.6(3) . . . . ?
C47 C34 C35 C36 -178.7(3) . . . . ?
C51 C52 C55 C56 58.0(4) . . . . ?
C51 C52 C55 C60 -61.5(4) . . . . ?
C51 C53 C57 C56 -59.0(3) . . . . ?
C51 C53 C57 C58 60.7(3) . . . . ?
C51 C54 C59 C58 -60.6(4) . . . . ?
C51 C54 C59 C60 60.7(4) . . . . ?
C52 C51 C53 C57 57.3(3) . . . . ?
C52 C51 C54 C59 -58.9(3) . . . . ?
C52 C55 C56 C57 -59.7(3) . . . . ?
C52 C55 C60 C59 60.8(4) . . . . ?
C53 C51 C52 C55 -56.6(3) . . . . ?
C53 C51 C54 C59 58.5(3) . . . . ?
C53 C57 C58 C59 -60.3(4) . . . . ?
C54 C51 C52 C55 59.1(3) . . . . ?
C54 C51 C53 C57 -58.2(3) . . . . ?
C54 C59 C60 C55 -60.1(4) . . . . ?
C55 C56 C57 C53 59.7(3) . . . . ?
C55 C56 C57 C58 -60.3(3) . . . . ?
C56 C55 C60 C59 -59.3(4) . . . . ?
C56 C57 C58 C59 59.5(4) . . . . ?
C57 C58 C59 C54 60.2(4) . . . . ?
C57 C58 C59 C60 -60.4(3) . . . . ?
C58 C59 C60 C55 60.3(3) . . . . ?
C60 C55 C56 C57 60.0(3) . . . . ?
Na1 O3 C61 C62 167.2(7) . . . . ?
Na1 O3 C64 C63 -177.4(7) . . . . ?
Na1 O4 C65 C66 -169.9(5) . . . . ?
Na1 O4 C68 C67 158.9(6) . . . . ?
Na1 O5 C69 C70 -154.5(17) . . . . ?
Na1 O5 C72 C71 165.8(14) . . . . ?
Na1 O6 C73 C74 -147.9(10) . . . . ?
Na1 O6 C76 C75 133.2(13) . . . . ?
Na1 O7 C77 C78 -176.2(14) . . . . ?
Na1 O7 C80 C79 -168.7(10) . . . . ?
Na1 O8 C81 C82 -149.6(10) . . . . ?
Na1 O8 C84 C83 152.6(12) . . . . ?
Na1 O3A C61A C62A -150(2) . . . . ?
Na1 O3A C64A C63A 128(2) . . . . ?
Na1 O4A C65A C66A 149(3) . . . . ?
Na1 O4A C68A C67A -146(3) . . . . ?
Na1 O5A C69A C70A 157.7(15) . . . . ?
Na1 O5A C72A C71A -176.1(13) . . . . ?
Na1 O6A C73A C74A 171.5(8) . . . . ?
Na1 O6A C76A C75A 169.2(10) . . . . ?
Na1 O7A C77A C78A -156.3(13) . . . . ?
Na1 O7A C80A C79A -173.4(14) . . . . ?
Na1 O8A C81A C82A -162.2(11) . . . . ?
Na1 O8A C84A C83A 142.2(9) . . . . ?
O3 C61 C62 C63 10.9(14) . . . . ?
C61 O3 C64 C63 -6.7(11) . . . . ?
C61 C62 C63 C64 -14.8(15) . . . . ?
C62 C63 C64 O3 13.1(13) . . . . ?
C64 O3 C61 C62 -3.1(11) . . . . ?
O4 C65 C66 C67 6.1(11) . . . . ?
C65 O4 C68 C67 -19.2(10) . . . . ?
C65 C66 C67 C68 -17.3(11) . . . . ?
C66 C67 C68 O4 22.7(11) . . . . ?
C68 O4 C65 C66 7.9(10) . . . . ?
O5 C69 C70 C71 -23(2) . . . . ?
C69 O5 C72 C71 -6(3) . . . . ?
C69 C70 C71 C72 19.0(19) . . . . ?
C70 C71 C72 O5 -9(2) . . . . ?
C72 O5 C69 C70 17(2) . . . . ?
O6 C73 C74 C75 1.3(19) . . . . ?
C73 O6 C76 C75 -36.0(18) . . . . ?
C73 C74 C75 C76 -21(2) . . . . ?
C74 C75 C76 O6 35(2) . . . . ?
C76 O6 C73 C74 20.6(16) . . . . ?
O7 C77 C78 C79 -17(2) . . . . ?
C77 O7 C80 C79 11(2) . . . . ?
C77 C78 C79 C80 24(2) . . . . ?
C78 C79 C80 O7 -21.0(19) . . . . ?
C80 O7 C77 C78 5(2) . . . . ?
O8 C81 C82 C83 -22.8(15) . . . . ?
C81 O8 C84 C83 -28.4(18) . . . . ?
C81 C82 C83 C84 5.1(18) . . . . ?
C82 C83 C84 O8 14(2) . . . . ?
C84 O8 C81 C82 31.6(14) . . . . ?
O9 C85 C86 C87 33.6(11) . . . . ?
C85 O9 C88 C87 -8.7(11) . . . . ?
C85 C86 C87 C88 -38.7(10) . . . . ?
C86 C87 C88 O9 29.8(10) . . . . ?
C88 O9 C85 C86 -15.4(12) . . . . ?
O10 C89 C90 C91 40(2) . . . . ?
C89 O10 C92 C91 39.2(18) . . . . ?
C89 C90 C91 C92 -15(3) . . . . ?
C90 C91 C92 O10 -14(2) . . . . ?
C92 O10 C89 C90 -47.8(17) . . . . ?
O11 C93 C94 C95 27.0(18) . . . . ?
C93 O11 C96 C95 15(2) . . . . ?
C93 C94 C95 C96 -18(2) . . . . ?
C94 C95 C96 O11 2(2) . . . . ?
C96 O11 C93 C94 -26.4(18) . . . . ?
O3A C61A C62A C63A 16(4) . . . . ?
C61A O3A C64A C63A -32(4) . . . . ?
C61A C62A C63A C64A -33(4) . . . . ?
C62A C63A C64A O3A 40(4) . . . . ?
C64A O3A C61A C62A 10(4) . . . . ?
O4A C65A C66A C67A 11(5) . . . . ?
C65A O4A C68A C67A 23(4) . . . . ?
C65A C66A C67A C68A 4(5) . . . . ?
C66A C67A C68A O4A -17(5) . . . . ?
C68A O4A C65A C66A -21(4) . . . . ?
O5A C69A C70A C71A 27.9(18) . . . . ?
C69A O5A C72A C71A -4(2) . . . . ?
C69A C70A C71A C72A -30.9(18) . . . . ?
C70A C71A C72A O5A 22.7(19) . . . . ?
C72A O5A C69A C70A -13.8(19) . . . . ?
O6A C73A C74A C75A 26.9(15) . . . . ?
C73A O6A C76A C75A -8.9(16) . . . . ?
C73A C74A C75A C76A -31.5(17) . . . . ?
C74A C75A C76A O6A 24.7(17) . . . . ?
C76A O6A C73A C74A -10.9(13) . . . . ?
O7A C77A C78A C79A -39(2) . . . . ?
C77A O7A C80A C79A 13(2) . . . . ?
C77A C78A C79A C80A 46(2) . . . . ?
C78A C79A C80A O7A -37(2) . . . . ?
C80A O7A C77A C78A 17(2) . . . . ?
O8A C81A C82A C83A 22(2) . . . . ?
C81A O8A C84A C83A -22.7(14) . . . . ?
C81A C82A C83A C84A -33.7(18) . . . . ?
C82A C83A C84A O8A 36.1(16) . . . . ?
C84A O8A C81A C82A 0.5(16) . . . . ?
O10A C89A C90A C91A 3(3) . . . . ?
C89A O10A C92A C91A -21(3) . . . . ?
C89A C90A C91A C92A -16(3) . . . . ?
C90A C91A C92A O10A 23(3) . . . . ?
C92A O10A C89A C90A 10(3) . . . . ?
O11A C93A C94A C95A -9(3) . . . . ?
C93A O11A C96A C95A 0(3) . . . . ?
C93A C94A C95A C96A 9(2) . . . . ?
C94A C95A C96A O11A -5(3) . . . . ?
C96A O11A C93A C94A 6(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.513
_oxdiff_exptl_absorpt_empirical_full_min 0.820
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_xdpm94_Complex-2
_database_code_depnum_ccdc_archive 'CCDC 2085019'
loop_
_audit_author_name
_audit_author_address
'George Whitehead'
;The University of Manchester
United Kingdom
;
_audit_update_record             
;
2021-05-21 deposited with the CCDC.	2021-08-12 downloaded from the CCDC.
;
_manchester_internal_coll_name   XDPM94
_manchester_internal_coll_client VP
_manchester_internal_coll_type   custom
_manchester_internal_coll_frame_time 30
_manchester_internal_coll_frame_width 1
_manchester_internal_coll_frame_method '\w &\f scans'
_manchester_internal_coll_user   VP
_manchester_internal_coll_date   13/04/2019
_manchester_internal_process_user VP
_manchester_internal_process_date 13/04/2019
_manchester_internal_solution_user VP
_manchester_internal_solution_date 14/04/2019
_manchester_internal_refinement_user VP
_manchester_internal_refinement_date 15/04/2019
_manchester_internal_validation_date 10/05/21
_manchester_internal_validation_user GW
_audit_creation_date             2021-05-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H87 Cl Dy O3, C24 H48 Na O6, 2(C4 H8 O)'
_chemical_formula_sum            'C86 H151 Cl Dy Na O11'
_chemical_formula_weight         1582.00
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.7711(13)
_cell_length_b                   19.5922(14)
_cell_length_c                   28.944(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.064(8)
_cell_angle_gamma                90
_cell_volume                     8937.6(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4810
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      53.6280
_cell_measurement_theta_min      2.6620
_shelx_estimated_absorpt_T_max   0.624
_shelx_estimated_absorpt_T_min   0.624
_exptl_absorpt_coefficient_mu    5.203
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54011
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.107a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3396
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1112
_diffrn_reflns_av_unetI/netI     0.1124
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            39211
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        54.252
_diffrn_reflns_theta_max         54.252
_diffrn_reflns_theta_min         2.724
_diffrn_ambient_temperature      150.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -72.05 123.95   1.00   30.00    --  -38.26  73.87-115.79  196
  2  ω     74.21 272.21   1.00   30.00    --  109.00  73.87  60.09  198
  3  ω     73.02 270.02   1.00   30.00    --  107.81  73.87   5.06  197
  4  ω     74.21 272.21   1.00   30.00    --  109.00  73.87 -43.27  198
  5  ω    -72.05 123.95   1.00   30.00    --  -38.26  73.87  64.21  196
  6  ω     73.48 271.48   1.00   30.00    --  108.27  73.87-123.43  198
  7  φ    -25.79 334.43   1.00   30.00  65.22 100.01  73.87    --   360
  8  ω      0.17 196.17   1.00   30.00    --   33.96  73.87 -25.79  196
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0000666000
_diffrn_orient_matrix_UB_12      -0.0088255000
_diffrn_orient_matrix_UB_13      -0.0528786000
_diffrn_orient_matrix_UB_21      0.0716470000
_diffrn_orient_matrix_UB_22      -0.0530959000
_diffrn_orient_matrix_UB_23      0.0054843000
_diffrn_orient_matrix_UB_31      -0.0666260000
_diffrn_orient_matrix_UB_32      -0.0572766000
_diffrn_orient_matrix_UB_33      0.0031202000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7137
_reflns_number_total             10658
_reflns_odcompleteness_completeness 97.55
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     54.18
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.107a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.107a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.107a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.815
_refine_diff_density_min         -1.196
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1196
_refine_ls_number_reflns         10658
_refine_ls_number_restraints     3201
_refine_ls_R_factor_all          0.1088
_refine_ls_R_factor_gt           0.0652
_refine_ls_restrained_S_all      0.965
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0770P)²+6.9576P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1471
_refine_ls_wR_factor_ref         0.1738
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Na1 \\sim O4 \\sim C55 \\sim C56 \\sim C57 \\sim C58 \\sim O5 \\sim C59 \\sim
C60 \\sim C61 \\sim C62 \\sim O6 \\sim C63 \\sim C64 \\sim C65 \\sim C66 \\sim
O7 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim O8 \\sim C71 \\sim C72 \\sim
C73 \\sim C74 \\sim O9 \\sim C75 \\sim C76 \\sim C77 \\sim C78 \\sim O4A \\sim
C55A \\sim C56A \\sim C57A \\sim C58A \\sim O5A \\sim C59A \\sim C60A \\sim
C61A \\sim C62A \\sim O6A \\sim C63A \\sim C64A \\sim C65A \\sim C66A \\sim O7A
\\sim C67A \\sim C68A \\sim C69A \\sim C70A \\sim O8A \\sim C71A \\sim C72A
\\sim C73A \\sim C74A \\sim O9A \\sim C75A \\sim C76A \\sim C77A \\sim C78A
\\sim O10 \\sim C79 \\sim C80 \\sim C81 \\sim C82 \\sim O11 \\sim C84 \\sim C85
\\sim C86 \\sim C87 \\sim O10A \\sim C79A \\sim C80A \\sim C81A \\sim C82A
\\sim O11A \\sim C84A \\sim C85A \\sim C86A \\sim C87A: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Same fragment restrains
{O4, C55, C56, C57, C58} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O5, C59, C60, C61, C62}
{O4, C55, C56, C57, C58} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O6, C63, C64, C65, C66}
{O4, C55, C56, C57, C58} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O7, C67, C68, C69, C70}
{O4, C55, C56, C57, C58} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O8, C71, C72, C73, C74}
{O4, C55, C56, C57, C58} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O9, C75, C76, C77, C78}
{O4, C55, C56, C57, C58} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O4A, C55A, C56A, C57A, C58A}
{O4, C55, C56, C57, C58} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O5A, C59A, C60A, C61A, C62A}
{O4, C55, C56, C57, C58} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O6A, C63A, C64A, C65A, C66A}
{O4, C55, C56, C57, C58} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O7A, C67A, C68A, C69A, C70A}
{O4, C55, C56, C57, C58} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O8A, C71A, C72A, C73A, C74A}
{O4, C55, C56, C57, C58} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O9A, C75A, C76A, C77A, C78A}
{O4, C55, C56, C57, C58} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O10, C79, C80, C81, C82}
{O4, C55, C56, C57, C58} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O11, C84, C85, C86, C87}
{O4, C55, C56, C57, C58} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O10A, C79A, C80A, C81A, C82A}
{O4, C55, C56, C57, C58} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O11A, C84A, C85A, C86A, C87A}
5. Others
 Sof(O4A)=Sof(C55A)=Sof(H55C)=Sof(H55D)=Sof(C56A)=Sof(H56C)=Sof(H56D)=
 Sof(C57A)=Sof(H57C)=Sof(H57D)=Sof(C58A)=Sof(H58C)=Sof(H58D)=1-FVAR(1)
 Sof(O4)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(C57)=
 Sof(H57A)=Sof(H57B)=Sof(C58)=Sof(H58A)=Sof(H58B)=FVAR(1)
 Sof(O5A)=Sof(C59A)=Sof(H59C)=Sof(H59D)=Sof(C60A)=Sof(H60C)=Sof(H60D)=
 Sof(C61A)=Sof(H61C)=Sof(H61D)=Sof(C62A)=Sof(H62C)=Sof(H62D)=1-FVAR(2)
 Sof(O5)=Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(C61)=
 Sof(H61A)=Sof(H61B)=Sof(C62)=Sof(H62A)=Sof(H62B)=FVAR(2)
 Sof(O6A)=Sof(C63A)=Sof(H63C)=Sof(H63D)=Sof(C64A)=Sof(H64C)=Sof(H64D)=
 Sof(C65A)=Sof(H65C)=Sof(H65D)=Sof(C66A)=Sof(H66C)=Sof(H66D)=1-FVAR(3)
 Sof(O6)=Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(C65)=
 Sof(H65A)=Sof(H65B)=Sof(C66)=Sof(H66A)=Sof(H66B)=FVAR(3)
 Sof(O7A)=Sof(C67A)=Sof(H67C)=Sof(H67D)=Sof(C68A)=Sof(H68C)=Sof(H68D)=
 Sof(C69A)=Sof(H69C)=Sof(H69D)=Sof(C70A)=Sof(H70C)=Sof(H70D)=1-FVAR(4)
 Sof(O7)=Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(C69)=
 Sof(H69A)=Sof(H69B)=Sof(C70)=Sof(H70A)=Sof(H70B)=FVAR(4)
 Sof(O8A)=Sof(C71A)=Sof(H71C)=Sof(H71D)=Sof(C72A)=Sof(H72C)=Sof(H72D)=
 Sof(C73A)=Sof(H73C)=Sof(H73D)=Sof(C74A)=Sof(H74C)=Sof(H74D)=1-FVAR(5)
 Sof(O8)=Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(C73)=
 Sof(H73A)=Sof(H73B)=Sof(C74)=Sof(H74A)=Sof(H74B)=FVAR(5)
 Sof(O9A)=Sof(C75A)=Sof(H75C)=Sof(H75D)=Sof(C76A)=Sof(H76C)=Sof(H76D)=
 Sof(C77A)=Sof(H77C)=Sof(H77D)=Sof(C78A)=Sof(H78C)=Sof(H78D)=1-FVAR(6)
 Sof(O9)=Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(C76)=Sof(H76A)=Sof(H76B)=Sof(C77)=
 Sof(H77A)=Sof(H77B)=Sof(C78)=Sof(H78A)=Sof(H78B)=FVAR(6)
 Sof(O10A)=Sof(C79A)=Sof(H79C)=Sof(H79D)=Sof(C80A)=Sof(H80C)=Sof(H80D)=
 Sof(C81A)=Sof(H81C)=Sof(H81D)=Sof(C82A)=Sof(H82C)=Sof(H82D)=1-FVAR(7)
 Sof(O10)=Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(C81)=
 Sof(H81A)=Sof(H81B)=Sof(C82)=Sof(H82A)=Sof(H82B)=FVAR(7)
 Sof(O11A)=Sof(C84A)=Sof(H84C)=Sof(H84D)=Sof(C85A)=Sof(H85C)=Sof(H85D)=
 Sof(C86A)=Sof(H86C)=Sof(H86D)=Sof(C87A)=Sof(H87C)=Sof(H87D)=1-FVAR(8)
 Sof(O11)=Sof(C84)=Sof(H84A)=Sof(H84B)=Sof(C85)=Sof(H85A)=Sof(H85B)=Sof(C86)=
 Sof(H86A)=Sof(H86B)=Sof(C87)=Sof(H87A)=Sof(H87B)=FVAR(8)
6.a Secondary CH2 refined with riding coordinates:
 C55(H55A,H55B), C56(H56A,H56B), C57(H57A,H57B), C58(H58A,H58B), C59(H59A,
 H59B), C60(H60A,H60B), C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B),
 C64(H64A,H64B), C65(H65A,H65B), C66(H66A,H66B), C67(H67A,H67B), C68(H68A,H68B),
  C69(H69A,H69B), C70(H70A,H70B), C71(H71A,H71B), C72(H72A,H72B), C73(H73A,
 H73B), C74(H74A,H74B), C75(H75A,H75B), C76(H76A,H76B), C77(H77A,H77B),
 C78(H78A,H78B), C55A(H55C,H55D), C56A(H56C,H56D), C57A(H57C,H57D), C58A(H58C,
 H58D), C59A(H59C,H59D), C60A(H60C,H60D), C61A(H61C,H61D), C62A(H62C,H62D),
 C63A(H63C,H63D), C64A(H64C,H64D), C65A(H65C,H65D), C66A(H66C,H66D), C67A(H67C,
 H67D), C68A(H68C,H68D), C69A(H69C,H69D), C70A(H70C,H70D), C71A(H71C,H71D),
 C72A(H72C,H72D), C73A(H73C,H73D), C74A(H74C,H74D), C75A(H75C,H75D), C76A(H76C,
 H76D), C77A(H77C,H77D), C78A(H78C,H78D), C79(H79A,H79B), C80(H80A,H80B),
 C81(H81A,H81B), C82(H82A,H82B), C84(H84A,H84B), C85(H85A,H85B), C86(H86A,H86B),
  C87(H87A,H87B), C79A(H79C,H79D), C80A(H80C,H80D), C81A(H81C,H81D), C82A(H82C,
 H82D), C84A(H84C,H84D), C85A(H85C,H85D), C86A(H86C,H86D), C87A(H87C,H87D)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C21(H21), C23(H23), C39(H39), C41(H41)
6.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C18(H18A,H18B,H18C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C),
 C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C44(H44A,H44B,
 H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C48(H48A,H48B,H48C), C49(H49A,
 H49B,H49C), C50(H50A,H50B,H50C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C),
 C54(H54A,H54B,H54C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.63036(3) 0.45790(2) 0.28273(2) 0.02812(16) Uani 1 1 d . . . . .
Cl1 Cl 0.62974(13) 0.57437(10) 0.32227(7) 0.0429(5) Uani 1 1 d . . . . .
O1 O 0.7080(3) 0.4812(2) 0.22670(16) 0.0287(12) Uani 1 1 d . . . . .
O2 O 0.5052(3) 0.4176(2) 0.27400(16) 0.0261(12) Uani 1 1 d . . . . .
O3 O 0.7007(3) 0.3920(2) 0.32611(16) 0.0294(12) Uani 1 1 d . . . . .
C1 C 0.7704(4) 0.4799(4) 0.1963(2) 0.0265(17) Uani 1 1 d . . . . .
C2 C 0.8500(5) 0.5108(4) 0.2062(3) 0.0287(17) Uani 1 1 d . . . . .
C3 C 0.9151(5) 0.4982(4) 0.1759(3) 0.0323(18) Uani 1 1 d . . . . .
H3 H 0.969575 0.516788 0.183245 0.039 Uiso 1 1 calc R U . . .
C4 C 0.9047(5) 0.4605(4) 0.1361(3) 0.0327(18) Uani 1 1 d . . . . .
C5 C 0.8228(5) 0.4387(4) 0.1245(3) 0.038(2) Uani 1 1 d . . . . .
H5 H 0.812838 0.416214 0.095720 0.046 Uiso 1 1 calc R U . . .
C6 C 0.7551(5) 0.4484(4) 0.1529(3) 0.0285(17) Uani 1 1 d . . . . .
C7 C 0.8646(5) 0.5606(4) 0.2471(3) 0.0352(19) Uani 1 1 d . . . . .
C8 C 0.7969(5) 0.6170(4) 0.2433(3) 0.041(2) Uani 1 1 d . . . . .
H8A H 0.804013 0.648144 0.269643 0.061 Uiso 1 1 calc R U . . .
H8B H 0.740354 0.596331 0.243385 0.061 Uiso 1 1 calc R U . . .
H8C H 0.803328 0.642401 0.214476 0.061 Uiso 1 1 calc R U . . .
C9 C 0.8635(5) 0.5249(4) 0.2940(3) 0.040(2) Uani 1 1 d . . . . .
H9A H 0.871835 0.558649 0.318730 0.059 Uiso 1 1 calc R U . . .
H9B H 0.909190 0.490988 0.296103 0.059 Uiso 1 1 calc R U . . .
H9C H 0.808750 0.502023 0.297296 0.059 Uiso 1 1 calc R U . . .
C10 C 0.9506(5) 0.5976(4) 0.2446(3) 0.047(2) Uani 1 1 d . . . . .
H10A H 0.996761 0.564469 0.249025 0.070 Uiso 1 1 calc R U . . .
H10B H 0.955065 0.632315 0.269001 0.070 Uiso 1 1 calc R U . . .
H10C H 0.954748 0.619550 0.214384 0.070 Uiso 1 1 calc R U . . .
C11 C 0.9767(5) 0.4442(5) 0.1037(3) 0.041(2) Uani 1 1 d . . . . .
C12 C 1.0612(5) 0.4768(5) 0.1206(3) 0.061(3) Uani 1 1 d . . . . .
H12A H 1.053550 0.526187 0.123965 0.092 Uiso 1 1 calc R U . . .
H12B H 1.104755 0.467908 0.098074 0.092 Uiso 1 1 calc R U . . .
H12C H 1.078923 0.457110 0.150537 0.092 Uiso 1 1 calc R U . . .
C13 C 0.9561(5) 0.4722(5) 0.0552(3) 0.054(3) Uani 1 1 d . . . . .
H13A H 1.002446 0.461120 0.034793 0.082 Uiso 1 1 calc R U . . .
H13B H 0.949189 0.521827 0.056715 0.082 Uiso 1 1 calc R U . . .
H13C H 0.903321 0.451494 0.042904 0.082 Uiso 1 1 calc R U . . .
C14 C 0.9883(6) 0.3661(5) 0.1007(3) 0.064(3) Uani 1 1 d . . . . .
H14A H 0.936765 0.345502 0.086912 0.096 Uiso 1 1 calc R U . . .
H14B H 0.999033 0.347550 0.131786 0.096 Uiso 1 1 calc R U . . .
H14C H 1.036571 0.355776 0.081451 0.096 Uiso 1 1 calc R U . . .
C15 C 0.6642(5) 0.4302(5) 0.1352(3) 0.045(2) Uani 1 1 d . . . . .
C16 C 0.6098(5) 0.4951(5) 0.1362(3) 0.060(3) Uani 1 1 d . . . . .
H16A H 0.551160 0.484073 0.126570 0.090 Uiso 1 1 calc R U . . .
H16B H 0.632426 0.529070 0.115083 0.090 Uiso 1 1 calc R U . . .
H16C H 0.610970 0.513652 0.167687 0.090 Uiso 1 1 calc R U . . .
C17 C 0.6253(5) 0.3741(5) 0.1641(3) 0.049(2) Uani 1 1 d . . . . .
H17A H 0.623930 0.388987 0.196413 0.074 Uiso 1 1 calc R U . . .
H17B H 0.659597 0.332575 0.162159 0.074 Uiso 1 1 calc R U . . .
H17C H 0.567400 0.364726 0.152410 0.074 Uiso 1 1 calc R U . . .
C18 C 0.6620(5) 0.4042(6) 0.0848(3) 0.069(3) Uani 1 1 d . . . . .
H18A H 0.688887 0.437881 0.065000 0.104 Uiso 1 1 calc R U . . .
H18B H 0.603011 0.397264 0.074011 0.104 Uiso 1 1 calc R U . . .
H18C H 0.692829 0.360819 0.083281 0.104 Uiso 1 1 calc R U . . .
C19 C 0.4218(4) 0.4014(4) 0.2701(2) 0.0252(16) Uani 1 1 d . . . . .
C20 C 0.3618(5) 0.4538(4) 0.2607(3) 0.0299(17) Uani 1 1 d . . . . .
C21 C 0.2757(5) 0.4371(4) 0.2584(2) 0.0283(17) Uani 1 1 d . . . . .
H21 H 0.235675 0.472589 0.252733 0.034 Uiso 1 1 calc R U . . .
C22 C 0.2459(4) 0.3713(4) 0.2638(3) 0.0281(17) Uani 1 1 d . . . . .
C23 C 0.3068(4) 0.3206(4) 0.2717(2) 0.0285(18) Uani 1 1 d . . . . .
H23 H 0.288008 0.274892 0.275013 0.034 Uiso 1 1 calc R U . . .
C24 C 0.3928(4) 0.3333(4) 0.2749(2) 0.0259(17) Uani 1 1 d . . . . .
C25 C 0.3865(5) 0.5286(4) 0.2551(3) 0.046(2) Uani 1 1 d . . . . .
C26 C 0.3124(6) 0.5721(4) 0.2353(4) 0.077(3) Uani 1 1 d . . . . .
H26A H 0.267771 0.574660 0.257960 0.115 Uiso 1 1 calc R U . . .
H26B H 0.289565 0.551210 0.206771 0.115 Uiso 1 1 calc R U . . .
H26C H 0.332828 0.618224 0.228700 0.115 Uiso 1 1 calc R U . . .
C27 C 0.4115(6) 0.5568(4) 0.3035(3) 0.063(3) Uani 1 1 d . . . . .
H27A H 0.435297 0.602726 0.300391 0.094 Uiso 1 1 calc R U . . .
H27B H 0.453984 0.526784 0.318394 0.094 Uiso 1 1 calc R U . . .
H27C H 0.361178 0.558831 0.322288 0.094 Uiso 1 1 calc R U . . .
C28 C 0.4579(6) 0.5383(4) 0.2211(3) 0.057(3) Uani 1 1 d . . . . .
H28A H 0.459457 0.498988 0.200213 0.085 Uiso 1 1 calc R U . . .
H28B H 0.512346 0.542280 0.238250 0.085 Uiso 1 1 calc R U . . .
H28C H 0.447394 0.579969 0.202986 0.085 Uiso 1 1 calc R U . . .
C29 C 0.1509(5) 0.3526(4) 0.2606(3) 0.0349(19) Uani 1 1 d . . . . .
C30 C 0.0948(5) 0.4168(4) 0.2596(3) 0.046(2) Uani 1 1 d . . . . .
H30A H 0.101719 0.440921 0.289150 0.069 Uiso 1 1 calc R U . . .
H30B H 0.035284 0.403558 0.254549 0.069 Uiso 1 1 calc R U . . .
H30C H 0.111734 0.446843 0.234471 0.069 Uiso 1 1 calc R U . . .
C31 C 0.1276(5) 0.3092(4) 0.3024(3) 0.047(2) Uani 1 1 d . . . . .
H31A H 0.066743 0.298990 0.300624 0.070 Uiso 1 1 calc R U . . .
H31B H 0.141417 0.334352 0.330911 0.070 Uiso 1 1 calc R U . . .
H31C H 0.159842 0.266387 0.302292 0.070 Uiso 1 1 calc R U . . .
C32 C 0.1328(5) 0.3117(4) 0.2162(3) 0.047(2) Uani 1 1 d . . . . .
H32A H 0.072542 0.299440 0.213991 0.071 Uiso 1 1 calc R U . . .
H32B H 0.167236 0.269996 0.216872 0.071 Uiso 1 1 calc R U . . .
H32C H 0.147094 0.339325 0.189375 0.071 Uiso 1 1 calc R U . . .
C33 C 0.4538(4) 0.2723(4) 0.2816(3) 0.0310(18) Uani 1 1 d . . . . .
C34 C 0.5175(5) 0.2832(4) 0.3228(3) 0.043(2) Uani 1 1 d . . . . .
H34A H 0.486408 0.291708 0.350921 0.065 Uiso 1 1 calc R U . . .
H34B H 0.553752 0.322534 0.316508 0.065 Uiso 1 1 calc R U . . .
H34C H 0.552740 0.242347 0.327003 0.065 Uiso 1 1 calc R U . . .
C35 C 0.5020(5) 0.2638(4) 0.2363(3) 0.044(2) Uani 1 1 d . . . . .
H35A H 0.541778 0.225508 0.239578 0.065 Uiso 1 1 calc R U . . .
H35B H 0.533520 0.305745 0.230091 0.065 Uiso 1 1 calc R U . . .
H35C H 0.461374 0.254796 0.210667 0.065 Uiso 1 1 calc R U . . .
C36 C 0.4074(5) 0.2053(4) 0.2902(3) 0.047(2) Uani 1 1 d . . . . .
H36A H 0.369735 0.211049 0.316167 0.071 Uiso 1 1 calc R U . . .
H36B H 0.448881 0.169346 0.297650 0.071 Uiso 1 1 calc R U . . .
H36C H 0.373789 0.192553 0.262437 0.071 Uiso 1 1 calc R U . . .
C37 C 0.7306(5) 0.3445(4) 0.3570(3) 0.0355(18) Uani 1 1 d . . . . .
C38 C 0.7141(5) 0.3505(4) 0.4038(3) 0.0403(19) Uani 1 1 d . . . . .
C39 C 0.7412(5) 0.2980(5) 0.4339(3) 0.052(2) Uani 1 1 d . . . . .
H39 H 0.729654 0.301762 0.465741 0.062 Uiso 1 1 calc R U . . .
C40 C 0.7843(5) 0.2408(5) 0.4188(4) 0.060(3) Uani 1 1 d . . . . .
C41 C 0.8050(5) 0.2389(5) 0.3730(3) 0.054(2) Uani 1 1 d . . . . .
H41 H 0.838238 0.201709 0.362876 0.064 Uiso 1 1 calc R U . . .
C42 C 0.7803(5) 0.2883(4) 0.3405(3) 0.0392(19) Uani 1 1 d . . . . .
C43 C 0.6727(6) 0.4145(5) 0.4232(3) 0.053(2) Uani 1 1 d . . . . .
C44 C 0.6632(7) 0.4101(6) 0.4765(3) 0.082(3) Uani 1 1 d . . . . .
H44A H 0.719580 0.407429 0.491838 0.123 Uiso 1 1 calc R U . . .
H44B H 0.630494 0.369292 0.483976 0.123 Uiso 1 1 calc R U . . .
H44C H 0.633698 0.450795 0.487259 0.123 Uiso 1 1 calc R U . . .
C45 C 0.7261(6) 0.4773(4) 0.4139(3) 0.055(2) Uani 1 1 d . . . . .
H45A H 0.777277 0.476636 0.434113 0.082 Uiso 1 1 calc R U . . .
H45B H 0.693082 0.518460 0.420067 0.082 Uiso 1 1 calc R U . . .
H45C H 0.742297 0.477258 0.381522 0.082 Uiso 1 1 calc R U . . .
C46 C 0.5817(5) 0.4235(4) 0.4032(3) 0.048(2) Uani 1 1 d . . . . .
H46A H 0.545478 0.387237 0.414906 0.072 Uiso 1 1 calc R U . . .
H46B H 0.581834 0.421132 0.369372 0.072 Uiso 1 1 calc R U . . .
H46C H 0.559675 0.468024 0.412572 0.072 Uiso 1 1 calc R U . . .
C47 C 0.8162(6) 0.1845(6) 0.4522(4) 0.086(4) Uani 1 1 d . . . . .
C48 C 0.7803(7) 0.1918(6) 0.5001(4) 0.104(4) Uani 1 1 d . . . . .
H48A H 0.798298 0.235504 0.513586 0.156 Uiso 1 1 calc R U . . .
H48B H 0.801202 0.154372 0.519851 0.156 Uiso 1 1 calc R U . . .
H48C H 0.718165 0.190115 0.497552 0.156 Uiso 1 1 calc R U . . .
C49 C 0.9124(6) 0.1849(7) 0.4555(5) 0.148(7) Uani 1 1 d . . . . .
H49A H 0.934762 0.181704 0.424435 0.222 Uiso 1 1 calc R U . . .
H49B H 0.932507 0.145978 0.474098 0.222 Uiso 1 1 calc R U . . .
H49C H 0.932106 0.227453 0.470165 0.222 Uiso 1 1 calc R U . . .
C50 C 0.7868(7) 0.1138(6) 0.4325(5) 0.112(4) Uani 1 1 d . . . . .
H50A H 0.810070 0.077302 0.452260 0.169 Uiso 1 1 calc R U . . .
H50B H 0.807128 0.108328 0.401080 0.169 Uiso 1 1 calc R U . . .
H50C H 0.724671 0.111512 0.431654 0.169 Uiso 1 1 calc R U . . .
C51 C 0.8062(5) 0.2814(4) 0.2902(3) 0.041(2) Uani 1 1 d . . . . .
C52 C 0.8650(5) 0.2196(4) 0.2830(3) 0.055(3) Uani 1 1 d . . . . .
H52A H 0.880579 0.217568 0.250574 0.082 Uiso 1 1 calc R U . . .
H52B H 0.835431 0.177514 0.291132 0.082 Uiso 1 1 calc R U . . .
H52C H 0.916457 0.224440 0.302793 0.082 Uiso 1 1 calc R U . . .
C53 C 0.7280(5) 0.2729(4) 0.2583(3) 0.051(2) Uani 1 1 d . . . . .
H53A H 0.693044 0.314188 0.259450 0.077 Uiso 1 1 calc R U . . .
H53B H 0.694957 0.233569 0.268317 0.077 Uiso 1 1 calc R U . . .
H53C H 0.745654 0.265508 0.226562 0.077 Uiso 1 1 calc R U . . .
C54 C 0.8566(5) 0.3452(4) 0.2765(3) 0.043(2) Uani 1 1 d . . . . .
H54A H 0.908058 0.348909 0.296329 0.064 Uiso 1 1 calc R U . . .
H54B H 0.821469 0.385899 0.280243 0.064 Uiso 1 1 calc R U . . .
H54C H 0.872292 0.341214 0.244142 0.064 Uiso 1 1 calc R U . . .
Na1 Na 0.33020(19) 0.23357(17) 0.50910(11) 0.0433(8) Uani 1 1 d . . . . .
O4 O 0.4463(6) 0.2858(5) 0.5482(4) 0.055(3) Uani 0.889(17) 1 d D U P A 1
C55 C 0.5332(6) 0.2669(6) 0.5459(5) 0.060(3) Uani 0.889(17) 1 d D U P A 1
H55A H 0.553430 0.274094 0.514268 0.072 Uiso 0.889(17) 1 calc R U P A 1
H55B H 0.540957 0.218250 0.554200 0.072 Uiso 0.889(17) 1 calc R U P A 1
C56 C 0.5815(7) 0.3124(6) 0.5802(5) 0.079(4) Uani 0.889(17) 1 d D U P A 1
H56A H 0.587955 0.290227 0.610897 0.095 Uiso 0.889(17) 1 calc R U P A 1
H56B H 0.638275 0.324191 0.569118 0.095 Uiso 0.889(17) 1 calc R U P A 1
C57 C 0.5261(8) 0.3737(6) 0.5821(5) 0.078(4) Uani 0.889(17) 1 d D U P A 1
H57A H 0.534130 0.404142 0.555347 0.094 Uiso 0.889(17) 1 calc R U P A 1
H57B H 0.536553 0.399659 0.611097 0.094 Uiso 0.889(17) 1 calc R U P A 1
C58 C 0.4390(6) 0.3417(6) 0.5804(5) 0.071(4) Uani 0.889(17) 1 d D U P A 1
H58A H 0.423724 0.324896 0.611231 0.085 Uiso 0.889(17) 1 calc R U P A 1
H58B H 0.395490 0.374815 0.569179 0.085 Uiso 0.889(17) 1 calc R U P A 1
O5 O 0.327(3) 0.3200(17) 0.4502(14) 0.061(6) Uani 0.43(3) 1 d D U P A 1
C59 C 0.268(2) 0.3276(13) 0.4123(12) 0.070(7) Uani 0.43(3) 1 d D U P A 1
H59A H 0.210496 0.316184 0.421950 0.083 Uiso 0.43(3) 1 calc R U P A 1
H59B H 0.283226 0.296521 0.386843 0.083 Uiso 0.43(3) 1 calc R U P A 1
C60 C 0.2718(19) 0.4000(13) 0.3965(11) 0.066(7) Uani 0.43(3) 1 d D U P A 1
H60A H 0.269159 0.402403 0.362300 0.080 Uiso 0.43(3) 1 calc R U P A 1
H60B H 0.223620 0.426276 0.408454 0.080 Uiso 0.43(3) 1 calc R U P A 1
C61 C 0.3534(15) 0.4277(14) 0.4151(13) 0.065(7) Uani 0.43(3) 1 d D U P A 1
H61A H 0.346819 0.475468 0.425491 0.079 Uiso 0.43(3) 1 calc R U P A 1
H61B H 0.397302 0.425958 0.391521 0.079 Uiso 0.43(3) 1 calc R U P A 1
C62 C 0.376(2) 0.3816(18) 0.4552(11) 0.073(8) Uani 0.43(3) 1 d D U P A 1
H62A H 0.437393 0.370870 0.455585 0.088 Uiso 0.43(3) 1 calc R U P A 1
H62B H 0.363178 0.404413 0.484594 0.088 Uiso 0.43(3) 1 calc R U P A 1
O6 O 0.447(5) 0.171(3) 0.476(2) 0.046(6) Uani 0.20(5) 1 d D U P A 1
C63 C 0.486(5) 0.109(4) 0.4900(18) 0.054(8) Uani 0.20(5) 1 d D U P A 1
H63A H 0.443182 0.076293 0.500553 0.065 Uiso 0.20(5) 1 calc R U P A 1
H63B H 0.527629 0.117303 0.515992 0.065 Uiso 0.20(5) 1 calc R U P A 1
C64 C 0.531(5) 0.080(3) 0.450(2) 0.057(9) Uani 0.20(5) 1 d D U P A 1
H64A H 0.592428 0.074708 0.457338 0.068 Uiso 0.20(5) 1 calc R U P A 1
H64B H 0.507562 0.034110 0.441622 0.068 Uiso 0.20(5) 1 calc R U P A 1
C65 C 0.517(5) 0.128(4) 0.4113(17) 0.059(9) Uani 0.20(5) 1 d D U P A 1
H65A H 0.496551 0.103163 0.383096 0.070 Uiso 0.20(5) 1 calc R U P A 1
H65B H 0.569978 0.151958 0.404567 0.070 Uiso 0.20(5) 1 calc R U P A 1
C66 C 0.451(5) 0.177(3) 0.427(2) 0.053(8) Uani 0.20(5) 1 d D U P A 1
H66A H 0.466206 0.223983 0.418184 0.063 Uiso 0.20(5) 1 calc R U P A 1
H66B H 0.394988 0.165729 0.411999 0.063 Uiso 0.20(5) 1 calc R U P A 1
O7 O 0.2181(13) 0.1637(14) 0.4727(8) 0.047(4) Uani 0.59(6) 1 d D U P A 1
C67 C 0.2396(14) 0.1055(14) 0.4456(9) 0.046(5) Uani 0.59(6) 1 d D U P A 1
H67A H 0.211065 0.063981 0.456826 0.055 Uiso 0.59(6) 1 calc R U P A 1
H67B H 0.301654 0.097808 0.446818 0.055 Uiso 0.59(6) 1 calc R U P A 1
C68 C 0.2086(16) 0.1229(15) 0.3972(8) 0.041(5) Uani 0.59(6) 1 d D U P A 1
H68A H 0.249097 0.153024 0.381649 0.049 Uiso 0.59(6) 1 calc R U P A 1
H68B H 0.198887 0.081285 0.378353 0.049 Uiso 0.59(6) 1 calc R U P A 1
C69 C 0.1269(14) 0.1592(17) 0.4057(9) 0.047(6) Uani 0.59(6) 1 d D U P A 1
H69A H 0.077779 0.128723 0.399363 0.056 Uiso 0.59(6) 1 calc R U P A 1
H69B H 0.120875 0.200196 0.385842 0.056 Uiso 0.59(6) 1 calc R U P A 1
C70 C 0.1334(14) 0.1788(17) 0.4563(9) 0.048(6) Uani 0.59(6) 1 d D U P A 1
H70A H 0.121312 0.228074 0.460067 0.058 Uiso 0.59(6) 1 calc R U P A 1
H70B H 0.091948 0.152526 0.474062 0.058 Uiso 0.59(6) 1 calc R U P A 1
O8 O 0.330(5) 0.153(3) 0.5669(14) 0.061(6) Uani 0.24(4) 1 d D U P A 1
C71 C 0.351(5) 0.171(3) 0.6135(15) 0.074(8) Uani 0.24(4) 1 d D U P A 1
H71A H 0.325353 0.214889 0.621368 0.089 Uiso 0.24(4) 1 calc R U P A 1
H71B H 0.413593 0.174342 0.618182 0.089 Uiso 0.24(4) 1 calc R U P A 1
C72 C 0.317(4) 0.115(3) 0.6434(13) 0.072(8) Uani 0.24(4) 1 d D U P A 1
H72A H 0.353850 0.108472 0.671625 0.086 Uiso 0.24(4) 1 calc R U P A 1
H72B H 0.258845 0.125028 0.652379 0.086 Uiso 0.24(4) 1 calc R U P A 1
C73 C 0.320(5) 0.054(2) 0.613(2) 0.078(8) Uani 0.24(4) 1 d D U P A 1
H73A H 0.276794 0.019847 0.621862 0.093 Uiso 0.24(4) 1 calc R U P A 1
H73B H 0.376522 0.032341 0.614487 0.093 Uiso 0.24(4) 1 calc R U P A 1
C74 C 0.299(5) 0.083(3) 0.5658(17) 0.063(8) Uani 0.24(4) 1 d D U P A 1
H74A H 0.327667 0.056907 0.541703 0.075 Uiso 0.24(4) 1 calc R U P A 1
H74B H 0.237231 0.082488 0.559013 0.075 Uiso 0.24(4) 1 calc R U P A 1
O9 O 0.2378(9) 0.2998(9) 0.5547(5) 0.065(4) Uani 0.627(16) 1 d D U P A 1
C75 C 0.1738(11) 0.3426(10) 0.5345(6) 0.069(5) Uani 0.627(16) 1 d D U P A 1
H75A H 0.159789 0.328195 0.502393 0.083 Uiso 0.627(16) 1 calc R U P A 1
H75B H 0.193446 0.390613 0.534120 0.083 Uiso 0.627(16) 1 calc R U P A 1
C76 C 0.0986(10) 0.3360(14) 0.5634(7) 0.106(6) Uani 0.627(16) 1 d D U P A 1
H76A H 0.071666 0.381072 0.567515 0.128 Uiso 0.627(16) 1 calc R U P A 1
H76B H 0.056457 0.304924 0.548337 0.128 Uiso 0.627(16) 1 calc R U P A 1
C77 C 0.1271(11) 0.3087(13) 0.6075(6) 0.090(6) Uani 0.627(16) 1 d D U P A 1
H77A H 0.093312 0.268083 0.615497 0.108 Uiso 0.627(16) 1 calc R U P A 1
H77B H 0.121683 0.343327 0.632118 0.108 Uiso 0.627(16) 1 calc R U P A 1
C78 C 0.2197(10) 0.2894(12) 0.6022(5) 0.083(5) Uani 0.627(16) 1 d D U P A 1
H78A H 0.256882 0.318470 0.622252 0.100 Uiso 0.627(16) 1 calc R U P A 1
H78B H 0.229200 0.241098 0.610938 0.100 Uiso 0.627(16) 1 calc R U P A 1
O4A O 0.459(6) 0.294(4) 0.545(3) 0.060(7) Uani 0.111(17) 1 d D U P A 2
C55A C 0.538(6) 0.275(4) 0.566(3) 0.064(9) Uani 0.111(17) 1 d D U P A 2
H55C H 0.585074 0.280546 0.544354 0.077 Uiso 0.111(17) 1 calc R U P A 2
H55D H 0.536737 0.226151 0.575759 0.077 Uiso 0.111(17) 1 calc R U P A 2
C56A C 0.550(6) 0.321(4) 0.607(3) 0.075(9) Uani 0.111(17) 1 d D U P A 2
H56C H 0.521822 0.302057 0.634321 0.090 Uiso 0.111(17) 1 calc R U P A 2
H56D H 0.611022 0.327771 0.615154 0.090 Uiso 0.111(17) 1 calc R U P A 2
C57A C 0.510(7) 0.385(4) 0.592(3) 0.072(9) Uani 0.111(17) 1 d D U P A 2
H57C H 0.553492 0.419160 0.583455 0.087 Uiso 0.111(17) 1 calc R U P A 2
H57D H 0.476057 0.405001 0.616902 0.087 Uiso 0.111(17) 1 calc R U P A 2
C58A C 0.454(5) 0.367(4) 0.551(3) 0.066(9) Uani 0.111(17) 1 d D U P A 2
H58C H 0.394421 0.380958 0.555800 0.079 Uiso 0.111(17) 1 calc R U P A 2
H58D H 0.473124 0.391047 0.522695 0.079 Uiso 0.111(17) 1 calc R U P A 2
O5A O 0.329(3) 0.3254(12) 0.4534(9) 0.058(4) Uani 0.57(3) 1 d D U P A 2
C59A C 0.3001(18) 0.3281(9) 0.4061(7) 0.064(6) Uani 0.57(3) 1 d D U P A 2
H59C H 0.238024 0.320692 0.403454 0.077 Uiso 0.57(3) 1 calc R U P A 2
H59D H 0.328313 0.292160 0.388112 0.077 Uiso 0.57(3) 1 calc R U P A 2
C60A C 0.3221(19) 0.3972(9) 0.3881(5) 0.061(5) Uani 0.57(3) 1 d D U P A 2
H60C H 0.377512 0.396625 0.373069 0.073 Uiso 0.57(3) 1 calc R U P A 2
H60D H 0.277962 0.413978 0.365713 0.073 Uiso 0.57(3) 1 calc R U P A 2
C61A C 0.3259(18) 0.4401(9) 0.4308(6) 0.065(6) Uani 0.57(3) 1 d D U P A 2
H61C H 0.268930 0.457614 0.437925 0.078 Uiso 0.57(3) 1 calc R U P A 2
H61D H 0.364902 0.479236 0.427321 0.078 Uiso 0.57(3) 1 calc R U P A 2
C62A C 0.3585(17) 0.3921(12) 0.4677(6) 0.058(5) Uani 0.57(3) 1 d D U P A 2
H62C H 0.421289 0.393189 0.470136 0.069 Uiso 0.57(3) 1 calc R U P A 2
H62D H 0.336003 0.404563 0.498089 0.069 Uiso 0.57(3) 1 calc R U P A 2
O6A O 0.4325(11) 0.1662(9) 0.4701(5) 0.050(4) Uani 0.80(5) 1 d D U P A 2
C63A C 0.4757(14) 0.1924(10) 0.4309(7) 0.066(5) Uani 0.80(5) 1 d D U P A 2
H63C H 0.499505 0.238059 0.438122 0.080 Uiso 0.80(5) 1 calc R U P A 2
H63D H 0.435480 0.196704 0.404013 0.080 Uiso 0.80(5) 1 calc R U P A 2
C64A C 0.5438(12) 0.1450(11) 0.4202(7) 0.068(5) Uani 0.80(5) 1 d D U P A 2
H64C H 0.597591 0.169992 0.416209 0.081 Uiso 0.80(5) 1 calc R U P A 2
H64D H 0.529480 0.119643 0.391396 0.081 Uiso 0.80(5) 1 calc R U P A 2
C65A C 0.5522(10) 0.0973(11) 0.4600(8) 0.070(5) Uani 0.80(5) 1 d D U P A 2
H65C H 0.597741 0.112294 0.482186 0.084 Uiso 0.80(5) 1 calc R U P A 2
H65D H 0.564851 0.050428 0.449510 0.084 Uiso 0.80(5) 1 calc R U P A 2
C66A C 0.4669(10) 0.1003(9) 0.4816(6) 0.049(4) Uani 0.80(5) 1 d D U P A 2
H66C H 0.429387 0.063709 0.469157 0.058 Uiso 0.80(5) 1 calc R U P A 2
H66D H 0.473077 0.094892 0.515608 0.058 Uiso 0.80(5) 1 calc R U P A 2
O7A O 0.229(2) 0.1791(17) 0.4634(12) 0.047(5) Uani 0.41(6) 1 d D U P A 2
C67A C 0.245(2) 0.125(2) 0.4317(14) 0.049(7) Uani 0.41(6) 1 d D U P A 2
H67C H 0.222652 0.081045 0.443343 0.059 Uiso 0.41(6) 1 calc R U P A 2
H67D H 0.306224 0.119942 0.426767 0.059 Uiso 0.41(6) 1 calc R U P A 2
C68A C 0.198(2) 0.145(2) 0.3874(11) 0.040(6) Uani 0.41(6) 1 d D U P A 2
H68C H 0.233253 0.175969 0.368727 0.048 Uiso 0.41(6) 1 calc R U P A 2
H68D H 0.181638 0.104937 0.368717 0.048 Uiso 0.41(6) 1 calc R U P A 2
C69A C 0.122(2) 0.182(2) 0.4037(12) 0.039(6) Uani 0.41(6) 1 d D U P A 2
H69C H 0.071784 0.151467 0.402132 0.047 Uiso 0.41(6) 1 calc R U P A 2
H69D H 0.109946 0.222737 0.384571 0.047 Uiso 0.41(6) 1 calc R U P A 2
C70A C 0.144(2) 0.201(2) 0.4531(12) 0.045(6) Uani 0.41(6) 1 d D U P A 2
H70C H 0.140143 0.251596 0.456845 0.054 Uiso 0.41(6) 1 calc R U P A 2
H70D H 0.104586 0.179537 0.474253 0.054 Uiso 0.41(6) 1 calc R U P A 2
O8A O 0.3385(16) 0.1462(10) 0.5681(5) 0.058(4) Uani 0.76(4) 1 d D U P A 2
C71A C 0.3928(12) 0.1526(10) 0.6083(5) 0.064(4) Uani 0.76(4) 1 d D U P A 2
H71C H 0.396390 0.200932 0.618249 0.077 Uiso 0.76(4) 1 calc R U P A 2
H71D H 0.450604 0.136347 0.601919 0.077 Uiso 0.76(4) 1 calc R U P A 2
C72A C 0.3557(14) 0.1107(9) 0.6446(5) 0.077(5) Uani 0.76(4) 1 d D U P A 2
H72C H 0.322082 0.139516 0.665264 0.093 Uiso 0.76(4) 1 calc R U P A 2
H72D H 0.400849 0.087582 0.663303 0.093 Uiso 0.76(4) 1 calc R U P A 2
C73A C 0.3002(15) 0.0597(10) 0.6204(8) 0.087(6) Uani 0.76(4) 1 d D U P A 2
H73C H 0.247872 0.051790 0.637523 0.104 Uiso 0.76(4) 1 calc R U P A 2
H73D H 0.330242 0.015720 0.616991 0.104 Uiso 0.76(4) 1 calc R U P A 2
C74A C 0.2798(14) 0.0912(13) 0.5740(7) 0.081(6) Uani 0.76(4) 1 d D U P A 2
H74C H 0.285625 0.056841 0.549238 0.097 Uiso 0.76(4) 1 calc R U P A 2
H74D H 0.220820 0.108559 0.572713 0.097 Uiso 0.76(4) 1 calc R U P A 2
O9A O 0.2193(18) 0.2844(13) 0.5481(9) 0.062(6) Uani 0.373(16) 1 d D U P A 2
C75A C 0.196(2) 0.3543(13) 0.5455(11) 0.078(7) Uani 0.373(16) 1 d D U P A 2
H75C H 0.163426 0.362895 0.516266 0.094 Uiso 0.373(16) 1 calc R U P A 2
H75D H 0.248117 0.382794 0.545504 0.094 Uiso 0.373(16) 1 calc R U P A 2
C76A C 0.144(2) 0.3732(12) 0.5857(10) 0.079(7) Uani 0.373(16) 1 d D U P A 2
H76C H 0.168100 0.413642 0.601914 0.094 Uiso 0.373(16) 1 calc R U P A 2
H76D H 0.084833 0.382993 0.575497 0.094 Uiso 0.373(16) 1 calc R U P A 2
C77A C 0.149(3) 0.3128(16) 0.6154(9) 0.101(8) Uani 0.373(16) 1 d D U P A 2
H77C H 0.093506 0.304437 0.629610 0.121 Uiso 0.373(16) 1 calc R U P A 2
H77D H 0.192817 0.318667 0.640317 0.121 Uiso 0.373(16) 1 calc R U P A 2
C78A C 0.171(2) 0.2545(11) 0.5839(12) 0.099(7) Uani 0.373(16) 1 d D U P A 2
H78C H 0.205193 0.219759 0.601053 0.119 Uiso 0.373(16) 1 calc R U P A 2
H78D H 0.119136 0.232609 0.570727 0.119 Uiso 0.373(16) 1 calc R U P A 2
O10 O 0.9957(16) 0.4305(13) 0.3931(7) 0.166(9) Uiso 0.522(11) 1 d D U P B 1
C79 C 0.996(3) 0.4718(11) 0.4330(9) 0.163(12) Uiso 0.522(11) 1 d D U P B 1
H79A H 0.943828 0.499314 0.433451 0.195 Uiso 0.522(11) 1 calc R U P B 1
H79B H 1.045446 0.503362 0.432992 0.195 Uiso 0.522(11) 1 calc R U P B 1
C80 C 1.003(2) 0.4257(14) 0.4758(7) 0.148(11) Uiso 0.522(11) 1 d D U P B 1
H80A H 1.059447 0.429857 0.491363 0.177 Uiso 0.522(11) 1 calc R U P B 1
H80B H 0.959198 0.438414 0.498035 0.177 Uiso 0.522(11) 1 calc R U P B 1
C81 C 0.989(2) 0.3570(12) 0.4595(9) 0.149(11) Uiso 0.522(11) 1 d D U P B 1
H81A H 0.939364 0.336476 0.474185 0.179 Uiso 0.522(11) 1 calc R U P B 1
H81B H 1.039465 0.328331 0.466740 0.179 Uiso 0.522(11) 1 calc R U P B 1
C82 C 0.974(3) 0.3625(13) 0.4081(9) 0.157(12) Uiso 0.522(11) 1 d D U P B 1
H82A H 1.008307 0.328264 0.392224 0.189 Uiso 0.522(11) 1 calc R U P B 1
H82B H 0.913047 0.353247 0.400154 0.189 Uiso 0.522(11) 1 calc R U P B 1
O11 O 0.8082(15) 0.1538(14) 0.0812(7) 0.165(9) Uiso 0.528(13) 1 d D U P C 1
C84 C 0.826(2) 0.2028(12) 0.1173(12) 0.218(15) Uiso 0.528(13) 1 d D U P C 1
H84A H 0.775083 0.211444 0.135468 0.262 Uiso 0.528(13) 1 calc R U P C 1
H84B H 0.845946 0.246503 0.104417 0.262 Uiso 0.528(13) 1 calc R U P C 1
C85 C 0.8959(17) 0.1682(16) 0.1468(9) 0.147(11) Uiso 0.528(13) 1 d D U P C 1
H85A H 0.952667 0.179784 0.135586 0.176 Uiso 0.528(13) 1 calc R U P C 1
H85B H 0.893008 0.182027 0.179607 0.176 Uiso 0.528(13) 1 calc R U P C 1
C86 C 0.879(2) 0.0963(15) 0.1414(11) 0.190(14) Uiso 0.528(13) 1 d D U P C 1
H86A H 0.868668 0.074649 0.171612 0.228 Uiso 0.528(13) 1 calc R U P C 1
H86B H 0.926559 0.072784 0.126883 0.228 Uiso 0.528(13) 1 calc R U P C 1
C87 C 0.7980(19) 0.0935(14) 0.1096(11) 0.182(13) Uiso 0.528(13) 1 d D U P C 1
H87A H 0.796187 0.051421 0.090724 0.218 Uiso 0.528(13) 1 calc R U P C 1
H87B H 0.745995 0.096316 0.127706 0.218 Uiso 0.528(13) 1 calc R U P C 1
O10A O 1.0749(12) 0.3804(13) 0.4306(8) 0.159(9) Uiso 0.478(11) 1 d D U P B 2
C79A C 1.0526(16) 0.4437(15) 0.4499(13) 0.154(12) Uiso 0.478(11) 1 d D U P B 2
H79C H 1.062253 0.481913 0.428318 0.184 Uiso 0.478(11) 1 calc R U P B 2
H79D H 1.084032 0.452398 0.479528 0.184 Uiso 0.478(11) 1 calc R U P B 2
C80A C 0.9556(17) 0.4319(18) 0.4572(11) 0.175(12) Uiso 0.478(11) 1 d D U P B 2
H80C H 0.944549 0.394808 0.479387 0.210 Uiso 0.478(11) 1 calc R U P B 2
H80D H 0.925530 0.474072 0.466041 0.210 Uiso 0.478(11) 1 calc R U P B 2
C81A C 0.9371(17) 0.4115(17) 0.4075(11) 0.143(11) Uiso 0.478(11) 1 d D U P B 2
H81C H 0.953000 0.447096 0.385199 0.172 Uiso 0.478(11) 1 calc R U P B 2
H81D H 0.877472 0.397181 0.401609 0.172 Uiso 0.478(11) 1 calc R U P B 2
C82A C 0.9997(18) 0.3507(13) 0.4094(11) 0.140(13) Uiso 0.478(11) 1 d D U P B 2
H82C H 0.978003 0.312875 0.428385 0.168 Uiso 0.478(11) 1 calc R U P B 2
H82D H 1.010589 0.333401 0.378036 0.168 Uiso 0.478(11) 1 calc R U P B 2
O11A O 0.8553(19) 0.1075(15) 0.0819(8) 0.174(10) Uiso 0.472(13) 1 d D U P C 2
C84A C 0.884(2) 0.1756(15) 0.0894(10) 0.149(12) Uiso 0.472(13) 1 d D U P C 2
H84C H 0.866108 0.204809 0.062931 0.179 Uiso 0.472(13) 1 calc R U P C 2
H84D H 0.947014 0.176391 0.092212 0.179 Uiso 0.472(13) 1 calc R U P C 2
C85A C 0.847(3) 0.2017(14) 0.1330(13) 0.219(15) Uiso 0.472(13) 1 d D U P C 2
H85C H 0.891368 0.224794 0.152583 0.262 Uiso 0.472(13) 1 calc R U P C 2
H85D H 0.801030 0.234654 0.125799 0.262 Uiso 0.472(13) 1 calc R U P C 2
C86A C 0.814(2) 0.1417(17) 0.1568(8) 0.135(11) Uiso 0.472(13) 1 d D U P C 2
H86C H 0.751666 0.143078 0.157228 0.162 Uiso 0.472(13) 1 calc R U P C 2
H86D H 0.837585 0.139241 0.188948 0.162 Uiso 0.472(13) 1 calc R U P C 2
C87A C 0.844(3) 0.0820(13) 0.1288(12) 0.218(14) Uiso 0.472(13) 1 d D U P C 2
H87C H 0.898018 0.063919 0.142126 0.262 Uiso 0.472(13) 1 calc R U P C 2
H87D H 0.801030 0.045068 0.128583 0.262 Uiso 0.472(13) 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 Cl1 2.553(2) . ?
Dy1 O1 2.116(5) . ?
Dy1 O2 2.132(4) . ?
Dy1 O3 2.091(5) . ?
O1 C1 1.345(8) . ?
O2 C19 1.354(8) . ?
O3 C37 1.363(9) . ?
C1 C2 1.413(10) . ?
C1 C6 1.413(10) . ?
C2 C3 1.396(9) . ?
C2 C7 1.545(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.374(10) . ?
C4 C5 1.390(10) . ?
C4 C11 1.533(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(10) . ?
C6 C15 1.547(10) . ?
C7 C8 1.536(10) . ?
C7 C9 1.530(10) . ?
C7 C10 1.542(10) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.541(11) . ?
C11 C13 1.532(10) . ?
C11 C14 1.543(11) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.535(12) . ?
C15 C17 1.524(11) . ?
C15 C18 1.545(11) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.415(10) . ?
C19 C24 1.418(10) . ?
C20 C21 1.397(10) . ?
C20 C25 1.527(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(9) . ?
C22 C23 1.394(9) . ?
C22 C29 1.543(10) . ?
C23 H23 0.9500 . ?
C23 C24 1.379(9) . ?
C24 C33 1.541(10) . ?
C25 C26 1.541(11) . ?
C25 C27 1.542(12) . ?
C25 C28 1.535(11) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.537(10) . ?
C29 C31 1.535(10) . ?
C29 C32 1.531(10) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.545(10) . ?
C33 C35 1.548(10) . ?
C33 C36 1.528(10) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.395(10) . ?
C37 C42 1.444(11) . ?
C38 C39 1.402(11) . ?
C38 C43 1.529(12) . ?
C39 H39 0.9500 . ?
C39 C40 1.389(12) . ?
C40 C41 1.379(12) . ?
C40 C47 1.538(12) . ?
C41 H41 0.9500 . ?
C41 C42 1.394(11) . ?
C42 C51 1.530(11) . ?
C43 C44 1.559(11) . ?
C43 C45 1.520(11) . ?
C43 C46 1.539(11) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.523(14) . ?
C47 C49 1.517(12) . ?
C47 C50 1.562(16) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.544(10) . ?
C51 C53 1.524(10) . ?
C51 C54 1.541(10) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
Na1 O4 2.352(8) . ?
Na1 O5 2.40(2) . ?
Na1 O6 2.43(5) . ?
Na1 O7 2.44(2) . ?
Na1 O8 2.31(4) . ?
Na1 O9 2.385(13) . ?
Na1 O4A 2.54(6) . ?
Na1 O5A 2.414(18) . ?
Na1 O6A 2.399(12) . ?
Na1 O7A 2.30(3) . ?
Na1 O8A 2.418(15) . ?
Na1 O9A 2.34(2) . ?
O4 C55 1.422(10) . ?
O4 C58 1.445(10) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.519(11) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.487(11) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.509(12) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
O5 C59 1.421(14) . ?
O5 C62 1.433(14) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.493(14) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.480(15) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.503(14) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
O6 C63 1.418(16) . ?
O6 C66 1.436(16) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.496(16) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.469(15) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.499(16) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
O7 C67 1.433(12) . ?
O7 C70 1.432(11) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.506(12) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.498(12) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.517(12) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
O8 C71 1.423(15) . ?
O8 C74 1.437(15) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.500(16) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.481(16) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.512(16) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
O9 C75 1.422(13) . ?
O9 C78 1.428(12) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.480(13) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C77 1.441(13) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.521(14) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
O4A C55A 1.428(16) . ?
O4A C58A 1.441(16) . ?
C55A H55C 0.9900 . ?
C55A H55D 0.9900 . ?
C55A C56A 1.506(16) . ?
C56A H56C 0.9900 . ?
C56A H56D 0.9900 . ?
C56A C57A 1.472(16) . ?
C57A H57C 0.9900 . ?
C57A H57D 0.9900 . ?
C57A C58A 1.508(16) . ?
C58A H58C 0.9900 . ?
C58A H58D 0.9900 . ?
O5A C59A 1.428(14) . ?
O5A C62A 1.445(13) . ?
C59A H59C 0.9900 . ?
C59A H59D 0.9900 . ?
C59A C60A 1.497(13) . ?
C60A H60C 0.9900 . ?
C60A H60D 0.9900 . ?
C60A C61A 1.493(13) . ?
C61A H61C 0.9900 . ?
C61A H61D 0.9900 . ?
C61A C62A 1.501(13) . ?
C62A H62C 0.9900 . ?
C62A H62D 0.9900 . ?
O6A C63A 1.438(12) . ?
O6A C66A 1.435(10) . ?
C63A H63C 0.9900 . ?
C63A H63D 0.9900 . ?
C63A C64A 1.462(11) . ?
C64A H64C 0.9900 . ?
C64A H64D 0.9900 . ?
C64A C65A 1.486(11) . ?
C65A H65C 0.9900 . ?
C65A H65D 0.9900 . ?
C65A C66A 1.505(12) . ?
C66A H66C 0.9900 . ?
C66A H66D 0.9900 . ?
O7A C67A 1.431(14) . ?
O7A C70A 1.431(13) . ?
C67A H67C 0.9900 . ?
C67A H67D 0.9900 . ?
C67A C68A 1.509(14) . ?
C68A H68C 0.9900 . ?
C68A H68D 0.9900 . ?
C68A C69A 1.484(14) . ?
C69A H69C 0.9900 . ?
C69A H69D 0.9900 . ?
C69A C70A 1.510(14) . ?
C70A H70C 0.9900 . ?
C70A H70D 0.9900 . ?
O8A C71A 1.427(12) . ?
O8A C74A 1.435(12) . ?
C71A H71C 0.9900 . ?
C71A H71D 0.9900 . ?
C71A C72A 1.469(11) . ?
C72A H72C 0.9900 . ?
C72A H72D 0.9900 . ?
C72A C73A 1.487(13) . ?
C73A H73C 0.9900 . ?
C73A H73D 0.9900 . ?
C73A C74A 1.501(12) . ?
C74A H74C 0.9900 . ?
C74A H74D 0.9900 . ?
O9A C75A 1.417(15) . ?
O9A C78A 1.432(14) . ?
C75A H75C 0.9900 . ?
C75A H75D 0.9900 . ?
C75A C76A 1.495(14) . ?
C76A H76C 0.9900 . ?
C76A H76D 0.9900 . ?
C76A C77A 1.463(15) . ?
C77A H77C 0.9900 . ?
C77A H77D 0.9900 . ?
C77A C78A 1.511(16) . ?
C78A H78C 0.9900 . ?
C78A H78D 0.9900 . ?
O10 C79 1.411(14) . ?
O10 C82 1.449(15) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.534(15) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C81 1.439(15) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.502(15) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
O11 C84 1.439(15) . ?
O11 C87 1.453(15) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C85 1.530(15) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.442(15) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C87 1.543(15) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
O10A C79A 1.409(15) . ?
O10A C82A 1.440(15) . ?
C79A H79C 0.9900 . ?
C79A H79D 0.9900 . ?
C79A C80A 1.569(15) . ?
C80A H80C 0.9900 . ?
C80A H80D 0.9900 . ?
C80A C81A 1.510(16) . ?
C81A H81C 0.9900 . ?
C81A H81D 0.9900 . ?
C81A C82A 1.547(16) . ?
C82A H82C 0.9900 . ?
C82A H82D 0.9900 . ?
O11A C84A 1.424(15) . ?
O11A C87A 1.464(15) . ?
C84A H84C 0.9900 . ?
C84A H84D 0.9900 . ?
C84A C85A 1.501(15) . ?
C85A H85C 0.9900 . ?
C85A H85D 0.9900 . ?
C85A C86A 1.466(15) . ?
C86A H86C 0.9900 . ?
C86A H86D 0.9900 . ?
C86A C87A 1.505(16) . ?
C87A H87C 0.9900 . ?
C87A H87D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 Cl1 99.35(14) . . ?
O1 Dy1 O2 123.18(18) . . ?
O2 Dy1 Cl1 111.45(13) . . ?
O3 Dy1 Cl1 107.06(14) . . ?
O3 Dy1 O1 106.52(18) . . ?
O3 Dy1 O2 108.12(18) . . ?
C1 O1 Dy1 162.8(5) . . ?
C19 O2 Dy1 171.5(5) . . ?
C37 O3 Dy1 168.3(5) . . ?
O1 C1 C2 121.6(7) . . ?
O1 C1 C6 119.0(6) . . ?
C6 C1 C2 119.3(7) . . ?
C1 C2 C7 122.2(7) . . ?
C3 C2 C1 117.7(7) . . ?
C3 C2 C7 120.0(7) . . ?
C2 C3 H3 118.2 . . ?
C4 C3 C2 123.6(7) . . ?
C4 C3 H3 118.2 . . ?
C3 C4 C5 116.8(7) . . ?
C3 C4 C11 123.8(7) . . ?
C5 C4 C11 119.4(7) . . ?
C4 C5 H5 118.5 . . ?
C6 C5 C4 123.0(8) . . ?
C6 C5 H5 118.5 . . ?
C1 C6 C15 121.4(7) . . ?
C5 C6 C1 118.5(7) . . ?
C5 C6 C15 119.9(7) . . ?
C2 C7 C10 111.7(6) . . ?
C8 C7 C2 108.4(6) . . ?
C8 C7 C10 105.6(6) . . ?
C9 C7 C2 112.6(6) . . ?
C9 C7 C8 111.2(7) . . ?
C9 C7 C10 107.1(7) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C11 C12 111.7(7) . . ?
C4 C11 C14 109.5(7) . . ?
C12 C11 C14 109.0(7) . . ?
C13 C11 C4 110.4(7) . . ?
C13 C11 C12 107.2(7) . . ?
C13 C11 C14 109.0(7) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C6 108.4(7) . . ?
C16 C15 C18 107.4(8) . . ?
C17 C15 C6 111.7(7) . . ?
C17 C15 C16 110.5(7) . . ?
C17 C15 C18 106.6(8) . . ?
C18 C15 C6 112.1(7) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O2 C19 C20 119.1(7) . . ?
O2 C19 C24 121.8(7) . . ?
C20 C19 C24 119.1(7) . . ?
C19 C20 C25 123.1(7) . . ?
C21 C20 C19 118.8(7) . . ?
C21 C20 C25 118.1(7) . . ?
C20 C21 H21 118.4 . . ?
C22 C21 C20 123.2(7) . . ?
C22 C21 H21 118.4 . . ?
C21 C22 C23 116.6(7) . . ?
C21 C22 C29 123.2(7) . . ?
C23 C22 C29 120.2(7) . . ?
C22 C23 H23 118.2 . . ?
C24 C23 C22 123.6(7) . . ?
C24 C23 H23 118.2 . . ?
C19 C24 C33 122.6(6) . . ?
C23 C24 C19 118.8(7) . . ?
C23 C24 C33 118.5(7) . . ?
C20 C25 C26 112.2(7) . . ?
C20 C25 C27 107.8(7) . . ?
C20 C25 C28 112.5(7) . . ?
C26 C25 C27 107.7(8) . . ?
C28 C25 C26 104.8(8) . . ?
C28 C25 C27 111.6(7) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C22 111.3(7) . . ?
C31 C29 C22 110.0(6) . . ?
C31 C29 C30 108.3(7) . . ?
C32 C29 C22 109.1(6) . . ?
C32 C29 C30 108.9(6) . . ?
C32 C29 C31 109.2(7) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C24 C33 C34 112.1(6) . . ?
C24 C33 C35 107.4(6) . . ?
C34 C33 C35 110.0(6) . . ?
C36 C33 C24 112.7(6) . . ?
C36 C33 C34 107.2(7) . . ?
C36 C33 C35 107.4(6) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O3 C37 C38 120.5(7) . . ?
O3 C37 C42 118.9(7) . . ?
C38 C37 C42 120.6(8) . . ?
C37 C38 C39 118.5(9) . . ?
C37 C38 C43 121.4(8) . . ?
C39 C38 C43 119.9(8) . . ?
C38 C39 H39 118.7 . . ?
C40 C39 C38 122.6(9) . . ?
C40 C39 H39 118.7 . . ?
C39 C40 C47 122.3(10) . . ?
C41 C40 C39 117.3(9) . . ?
C41 C40 C47 120.1(10) . . ?
C40 C41 H41 117.9 . . ?
C40 C41 C42 124.1(9) . . ?
C42 C41 H41 117.9 . . ?
C37 C42 C51 123.3(7) . . ?
C41 C42 C37 116.6(8) . . ?
C41 C42 C51 120.2(8) . . ?
C38 C43 C44 112.0(8) . . ?
C38 C43 C46 111.2(8) . . ?
C45 C43 C38 110.7(7) . . ?
C45 C43 C44 107.0(8) . . ?
C45 C43 C46 110.8(8) . . ?
C46 C43 C44 104.9(8) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C40 C47 C50 108.6(10) . . ?
C48 C47 C40 112.3(10) . . ?
C48 C47 C50 107.5(9) . . ?
C49 C47 C40 109.9(8) . . ?
C49 C47 C48 110.2(11) . . ?
C49 C47 C50 108.2(11) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C42 C51 C52 112.3(7) . . ?
C42 C51 C54 109.4(7) . . ?
C53 C51 C42 110.4(7) . . ?
C53 C51 C52 108.0(7) . . ?
C53 C51 C54 110.2(7) . . ?
C54 C51 C52 106.5(6) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O4 Na1 O5 91.6(9) . . ?
O4 Na1 O6 79.6(19) . . ?
O4 Na1 O7 171.7(7) . . ?
O4 Na1 O9 88.7(5) . . ?
O5 Na1 O6 94(2) . . ?
O5 Na1 O7 95.4(11) . . ?
O6 Na1 O7 95(2) . . ?
O8 Na1 O4 88.4(16) . . ?
O8 Na1 O5 178(3) . . ?
O8 Na1 O6 88(3) . . ?
O8 Na1 O7 84.6(17) . . ?
O8 Na1 O9 87(2) . . ?
O9 Na1 O5 90.8(16) . . ?
O9 Na1 O6 167.5(18) . . ?
O9 Na1 O7 95.5(7) . . ?
O5A Na1 O4A 85(2) . . ?
O5A Na1 O8A 176.1(7) . . ?
O6A Na1 O4A 85(2) . . ?
O6A Na1 O5A 95.0(12) . . ?
O6A Na1 O8A 85.6(7) . . ?
O7A Na1 O4A 168(3) . . ?
O7A Na1 O5A 88.4(11) . . ?
O7A Na1 O6A 86.4(11) . . ?
O7A Na1 O8A 95.5(10) . . ?
O7A Na1 O9A 87.8(13) . . ?
O8A Na1 O4A 91(2) . . ?
O9A Na1 O4A 102(2) . . ?
O9A Na1 O5A 90.9(13) . . ?
O9A Na1 O6A 171.6(8) . . ?
O9A Na1 O8A 89.0(9) . . ?
C55 O4 Na1 126.8(6) . . ?
C55 O4 C58 109.1(7) . . ?
C58 O4 Na1 124.1(7) . . ?
O4 C55 H55A 110.5 . . ?
O4 C55 H55B 110.5 . . ?
O4 C55 C56 106.1(8) . . ?
H55A C55 H55B 108.7 . . ?
C56 C55 H55A 110.5 . . ?
C56 C55 H55B 110.5 . . ?
C55 C56 H56A 111.3 . . ?
C55 C56 H56B 111.3 . . ?
H56A C56 H56B 109.2 . . ?
C57 C56 C55 102.5(8) . . ?
C57 C56 H56A 111.3 . . ?
C57 C56 H56B 111.3 . . ?
C56 C57 H57A 111.5 . . ?
C56 C57 H57B 111.5 . . ?
C56 C57 C58 101.5(9) . . ?
H57A C57 H57B 109.3 . . ?
C58 C57 H57A 111.5 . . ?
C58 C57 H57B 111.5 . . ?
O4 C58 C57 104.0(8) . . ?
O4 C58 H58A 111.0 . . ?
O4 C58 H58B 111.0 . . ?
C57 C58 H58A 111.0 . . ?
C57 C58 H58B 111.0 . . ?
H58A C58 H58B 109.0 . . ?
C59 O5 Na1 128(2) . . ?
C59 O5 C62 108.8(13) . . ?
C62 O5 Na1 121.8(19) . . ?
O5 C59 H59A 110.1 . . ?
O5 C59 H59B 110.1 . . ?
O5 C59 C60 107.9(13) . . ?
H59A C59 H59B 108.4 . . ?
C60 C59 H59A 110.1 . . ?
C60 C59 H59B 110.1 . . ?
C59 C60 H60A 110.5 . . ?
C59 C60 H60B 110.5 . . ?
H60A C60 H60B 108.7 . . ?
C61 C60 C59 106.1(13) . . ?
C61 C60 H60A 110.5 . . ?
C61 C60 H60B 110.5 . . ?
C60 C61 H61A 111.0 . . ?
C60 C61 H61B 111.0 . . ?
C60 C61 C62 103.9(13) . . ?
H61A C61 H61B 109.0 . . ?
C62 C61 H61A 111.0 . . ?
C62 C61 H61B 111.0 . . ?
O5 C62 C61 108.5(13) . . ?
O5 C62 H62A 110.0 . . ?
O5 C62 H62B 110.0 . . ?
C61 C62 H62A 110.0 . . ?
C61 C62 H62B 110.0 . . ?
H62A C62 H62B 108.4 . . ?
C63 O6 Na1 131(4) . . ?
C63 O6 C66 108.3(16) . . ?
C66 O6 Na1 114(4) . . ?
O6 C63 H63A 109.9 . . ?
O6 C63 H63B 109.9 . . ?
O6 C63 C64 108.9(15) . . ?
H63A C63 H63B 108.3 . . ?
C64 C63 H63A 109.9 . . ?
C64 C63 H63B 109.9 . . ?
C63 C64 H64A 110.5 . . ?
C63 C64 H64B 110.5 . . ?
H64A C64 H64B 108.7 . . ?
C65 C64 C63 106.3(15) . . ?
C65 C64 H64A 110.5 . . ?
C65 C64 H64B 110.5 . . ?
C64 C65 H65A 110.6 . . ?
C64 C65 H65B 110.6 . . ?
C64 C65 C66 105.8(16) . . ?
H65A C65 H65B 108.7 . . ?
C66 C65 H65A 110.6 . . ?
C66 C65 H65B 110.6 . . ?
O6 C66 C65 107.6(16) . . ?
O6 C66 H66A 110.2 . . ?
O6 C66 H66B 110.2 . . ?
C65 C66 H66A 110.2 . . ?
C65 C66 H66B 110.2 . . ?
H66A C66 H66B 108.5 . . ?
C67 O7 Na1 120.0(13) . . ?
C70 O7 Na1 132.8(13) . . ?
C70 O7 C67 102.7(10) . . ?
O7 C67 H67A 110.8 . . ?
O7 C67 H67B 110.8 . . ?
O7 C67 C68 104.7(10) . . ?
H67A C67 H67B 108.9 . . ?
C68 C67 H67A 110.8 . . ?
C68 C67 H67B 110.8 . . ?
C67 C68 H68A 111.4 . . ?
C67 C68 H68B 111.4 . . ?
H68A C68 H68B 109.2 . . ?
C69 C68 C67 102.0(10) . . ?
C69 C68 H68A 111.4 . . ?
C69 C68 H68B 111.4 . . ?
C68 C69 H69A 110.9 . . ?
C68 C69 H69B 110.9 . . ?
C68 C69 C70 104.5(10) . . ?
H69A C69 H69B 108.9 . . ?
C70 C69 H69A 110.9 . . ?
C70 C69 H69B 110.9 . . ?
O7 C70 C69 107.3(10) . . ?
O7 C70 H70A 110.3 . . ?
O7 C70 H70B 110.3 . . ?
C69 C70 H70A 110.3 . . ?
C69 C70 H70B 110.3 . . ?
H70A C70 H70B 108.5 . . ?
C71 O8 Na1 121(3) . . ?
C71 O8 C74 108.9(14) . . ?
C74 O8 Na1 130(3) . . ?
O8 C71 H71A 110.4 . . ?
O8 C71 H71B 110.4 . . ?
O8 C71 C72 106.7(16) . . ?
H71A C71 H71B 108.6 . . ?
C72 C71 H71A 110.4 . . ?
C72 C71 H71B 110.4 . . ?
C71 C72 H72A 111.1 . . ?
C71 C72 H72B 111.1 . . ?
H72A C72 H72B 109.1 . . ?
C73 C72 C71 103.3(17) . . ?
C73 C72 H72A 111.1 . . ?
C73 C72 H72B 111.1 . . ?
C72 C73 H73A 111.2 . . ?
C72 C73 H73B 111.2 . . ?
C72 C73 C74 102.6(18) . . ?
H73A C73 H73B 109.2 . . ?
C74 C73 H73A 111.2 . . ?
C74 C73 H73B 111.2 . . ?
O8 C74 C73 106.1(16) . . ?
O8 C74 H74A 110.5 . . ?
O8 C74 H74B 110.5 . . ?
C73 C74 H74A 110.5 . . ?
C73 C74 H74B 110.5 . . ?
H74A C74 H74B 108.7 . . ?
C75 O9 Na1 122.2(11) . . ?
C75 O9 C78 108.4(10) . . ?
C78 O9 Na1 127.1(10) . . ?
O9 C75 H75A 110.4 . . ?
O9 C75 H75B 110.4 . . ?
O9 C75 C76 106.7(11) . . ?
H75A C75 H75B 108.6 . . ?
C76 C75 H75A 110.4 . . ?
C76 C75 H75B 110.4 . . ?
C75 C76 H76A 110.2 . . ?
C75 C76 H76B 110.2 . . ?
H76A C76 H76B 108.5 . . ?
C77 C76 C75 107.5(11) . . ?
C77 C76 H76A 110.2 . . ?
C77 C76 H76B 110.2 . . ?
C76 C77 H77A 110.6 . . ?
C76 C77 H77B 110.6 . . ?
C76 C77 C78 105.8(11) . . ?
H77A C77 H77B 108.7 . . ?
C78 C77 H77A 110.6 . . ?
C78 C77 H77B 110.6 . . ?
O9 C78 C77 106.7(11) . . ?
O9 C78 H78A 110.4 . . ?
O9 C78 H78B 110.4 . . ?
C77 C78 H78A 110.4 . . ?
C77 C78 H78B 110.4 . . ?
H78A C78 H78B 108.6 . . ?
C55A O4A Na1 136(5) . . ?
C55A O4A C58A 106(2) . . ?
C58A O4A Na1 118(5) . . ?
O4A C55A H55C 110.8 . . ?
O4A C55A H55D 110.8 . . ?
O4A C55A C56A 105(2) . . ?
H55C C55A H55D 108.8 . . ?
C56A C55A H55C 110.8 . . ?
C56A C55A H55D 110.8 . . ?
C55A C56A H56C 110.9 . . ?
C55A C56A H56D 110.9 . . ?
H56C C56A H56D 109.0 . . ?
C57A C56A C55A 104.1(19) . . ?
C57A C56A H56C 110.9 . . ?
C57A C56A H56D 110.9 . . ?
C56A C57A H57C 110.6 . . ?
C56A C57A H57D 110.6 . . ?
C56A C57A C58A 105.5(15) . . ?
H57C C57A H57D 108.8 . . ?
C58A C57A H57C 110.6 . . ?
C58A C57A H57D 110.6 . . ?
O4A C58A C57A 107.2(17) . . ?
O4A C58A H58C 110.3 . . ?
O4A C58A H58D 110.3 . . ?
C57A C58A H58C 110.3 . . ?
C57A C58A H58D 110.3 . . ?
H58C C58A H58D 108.5 . . ?
C59A O5A Na1 131.5(13) . . ?
C59A O5A C62A 109.3(11) . . ?
C62A O5A Na1 119.2(14) . . ?
O5A C59A H59C 110.3 . . ?
O5A C59A H59D 110.3 . . ?
O5A C59A C60A 107.3(11) . . ?
H59C C59A H59D 108.5 . . ?
C60A C59A H59C 110.3 . . ?
C60A C59A H59D 110.3 . . ?
C59A C60A H60C 111.2 . . ?
C59A C60A H60D 111.2 . . ?
H60C C60A H60D 109.1 . . ?
C61A C60A C59A 103.0(12) . . ?
C61A C60A H60C 111.2 . . ?
C61A C60A H60D 111.2 . . ?
C60A C61A H61C 111.0 . . ?
C60A C61A H61D 111.0 . . ?
C60A C61A C62A 103.8(12) . . ?
H61C C61A H61D 109.0 . . ?
C62A C61A H61C 111.0 . . ?
C62A C61A H61D 111.0 . . ?
O5A C62A C61A 105.3(11) . . ?
O5A C62A H62C 110.7 . . ?
O5A C62A H62D 110.7 . . ?
C61A C62A H62C 110.7 . . ?
C61A C62A H62D 110.7 . . ?
H62C C62A H62D 108.8 . . ?
C63A O6A Na1 121.4(10) . . ?
C63A O6A C66A 108.6(8) . . ?
C66A O6A Na1 129.8(10) . . ?
O6A C63A H63C 110.1 . . ?
O6A C63A H63D 110.1 . . ?
O6A C63A C64A 108.2(9) . . ?
H63C C63A H63D 108.4 . . ?
C64A C63A H63C 110.1 . . ?
C64A C63A H63D 110.1 . . ?
C63A C64A H64C 110.5 . . ?
C63A C64A H64D 110.5 . . ?
C63A C64A C65A 106.3(9) . . ?
H64C C64A H64D 108.7 . . ?
C65A C64A H64C 110.5 . . ?
C65A C64A H64D 110.5 . . ?
C64A C65A H65C 111.0 . . ?
C64A C65A H65D 111.0 . . ?
C64A C65A C66A 104.0(9) . . ?
H65C C65A H65D 109.0 . . ?
C66A C65A H65C 111.0 . . ?
C66A C65A H65D 111.0 . . ?
O6A C66A C65A 105.9(10) . . ?
O6A C66A H66C 110.6 . . ?
O6A C66A H66D 110.6 . . ?
C65A C66A H66C 110.6 . . ?
C65A C66A H66D 110.6 . . ?
H66C C66A H66D 108.7 . . ?
C67A O7A Na1 126(2) . . ?
C67A O7A C70A 105.9(13) . . ?
C70A O7A Na1 127(2) . . ?
O7A C67A H67C 110.8 . . ?
O7A C67A H67D 110.8 . . ?
O7A C67A C68A 104.8(13) . . ?
H67C C67A H67D 108.9 . . ?
C68A C67A H67C 110.8 . . ?
C68A C67A H67D 110.8 . . ?
C67A C68A H68C 111.1 . . ?
C67A C68A H68D 111.1 . . ?
H68C C68A H68D 109.0 . . ?
C69A C68A C67A 103.5(12) . . ?
C69A C68A H68C 111.1 . . ?
C69A C68A H68D 111.1 . . ?
C68A C69A H69C 110.7 . . ?
C68A C69A H69D 110.7 . . ?
C68A C69A C70A 105.1(12) . . ?
H69C C69A H69D 108.8 . . ?
C70A C69A H69C 110.7 . . ?
C70A C69A H69D 110.7 . . ?
O7A C70A C69A 107.6(12) . . ?
O7A C70A H70C 110.2 . . ?
O7A C70A H70D 110.2 . . ?
C69A C70A H70C 110.2 . . ?
C69A C70A H70D 110.2 . . ?
H70C C70A H70D 108.5 . . ?
C71A O8A Na1 122.0(10) . . ?
C71A O8A C74A 109.8(9) . . ?
C74A O8A Na1 126.7(13) . . ?
O8A C71A H71C 110.3 . . ?
O8A C71A H71D 110.3 . . ?
O8A C71A C72A 106.9(9) . . ?
H71C C71A H71D 108.6 . . ?
C72A C71A H71C 110.3 . . ?
C72A C71A H71D 110.3 . . ?
C71A C72A H72C 110.4 . . ?
C71A C72A H72D 110.4 . . ?
C71A C72A C73A 106.4(10) . . ?
H72C C72A H72D 108.6 . . ?
C73A C72A H72C 110.4 . . ?
C73A C72A H72D 110.4 . . ?
C72A C73A H73C 110.9 . . ?
C72A C73A H73D 110.9 . . ?
C72A C73A C74A 104.4(10) . . ?
H73C C73A H73D 108.9 . . ?
C74A C73A H73C 110.9 . . ?
C74A C73A H73D 110.9 . . ?
O8A C74A C73A 107.3(10) . . ?
O8A C74A H74C 110.3 . . ?
O8A C74A H74D 110.3 . . ?
C73A C74A H74C 110.3 . . ?
C73A C74A H74D 110.3 . . ?
H74C C74A H74D 108.5 . . ?
C75A O9A Na1 125.4(17) . . ?
C75A O9A C78A 107.0(14) . . ?
C78A O9A Na1 126.9(16) . . ?
O9A C75A H75C 109.6 . . ?
O9A C75A H75D 109.6 . . ?
O9A C75A C76A 110.1(13) . . ?
H75C C75A H75D 108.1 . . ?
C76A C75A H75C 109.6 . . ?
C76A C75A H75D 109.6 . . ?
C75A C76A H76C 111.0 . . ?
C75A C76A H76D 111.0 . . ?
H76C C76A H76D 109.0 . . ?
C77A C76A C75A 104.0(13) . . ?
C77A C76A H76C 111.0 . . ?
C77A C76A H76D 111.0 . . ?
C76A C77A H77C 110.7 . . ?
C76A C77A H77D 110.7 . . ?
C76A C77A C78A 105.2(15) . . ?
H77C C77A H77D 108.8 . . ?
C78A C77A H77C 110.7 . . ?
C78A C77A H77D 110.7 . . ?
O9A C78A C77A 105.7(15) . . ?
O9A C78A H78C 110.6 . . ?
O9A C78A H78D 110.6 . . ?
C77A C78A H78C 110.6 . . ?
C77A C78A H78D 110.6 . . ?
H78C C78A H78D 108.7 . . ?
C79 O10 C82 106.0(14) . . ?
O10 C79 H79A 109.9 . . ?
O10 C79 H79B 109.9 . . ?
O10 C79 C80 108.8(14) . . ?
H79A C79 H79B 108.3 . . ?
C80 C79 H79A 109.9 . . ?
C80 C79 H79B 109.9 . . ?
C79 C80 H80A 110.5 . . ?
C79 C80 H80B 110.5 . . ?
H80A C80 H80B 108.7 . . ?
C81 C80 C79 106.3(13) . . ?
C81 C80 H80A 110.5 . . ?
C81 C80 H80B 110.5 . . ?
C80 C81 H81A 110.5 . . ?
C80 C81 H81B 110.5 . . ?
C80 C81 C82 106.0(13) . . ?
H81A C81 H81B 108.7 . . ?
C82 C81 H81A 110.5 . . ?
C82 C81 H81B 110.5 . . ?
O10 C82 C81 109.3(14) . . ?
O10 C82 H82A 109.8 . . ?
O10 C82 H82B 109.8 . . ?
C81 C82 H82A 109.8 . . ?
C81 C82 H82B 109.8 . . ?
H82A C82 H82B 108.3 . . ?
C84 O11 C87 98.8(15) . . ?
O11 C84 H84A 111.1 . . ?
O11 C84 H84B 111.1 . . ?
O11 C84 C85 103.2(15) . . ?
H84A C84 H84B 109.1 . . ?
C85 C84 H84A 111.1 . . ?
C85 C84 H84B 111.1 . . ?
C84 C85 H85A 110.9 . . ?
C84 C85 H85B 110.9 . . ?
H85A C85 H85B 109.0 . . ?
C86 C85 C84 104.1(14) . . ?
C86 C85 H85A 110.9 . . ?
C86 C85 H85B 110.9 . . ?
C85 C86 H86A 110.9 . . ?
C85 C86 H86B 110.9 . . ?
C85 C86 C87 104.3(14) . . ?
H86A C86 H86B 108.9 . . ?
C87 C86 H86A 110.9 . . ?
C87 C86 H86B 110.9 . . ?
O11 C87 C86 101.8(15) . . ?
O11 C87 H87A 111.4 . . ?
O11 C87 H87B 111.4 . . ?
C86 C87 H87A 111.4 . . ?
C86 C87 H87B 111.4 . . ?
H87A C87 H87B 109.3 . . ?
C79A O10A C82A 108.1(13) . . ?
O10A C79A H79C 111.7 . . ?
O10A C79A H79D 111.7 . . ?
O10A C79A C80A 100.5(15) . . ?
H79C C79A H79D 109.4 . . ?
C80A C79A H79C 111.7 . . ?
C80A C79A H79D 111.7 . . ?
C79A C80A H80C 113.0 . . ?
C79A C80A H80D 113.0 . . ?
H80C C80A H80D 110.4 . . ?
C81A C80A C79A 93.8(16) . . ?
C81A C80A H80C 113.0 . . ?
C81A C80A H80D 113.0 . . ?
C80A C81A H81C 112.9 . . ?
C80A C81A H81D 112.9 . . ?
C80A C81A C82A 94.0(15) . . ?
H81C C81A H81D 110.3 . . ?
C82A C81A H81C 112.9 . . ?
C82A C81A H81D 112.9 . . ?
O10A C82A C81A 102.6(14) . . ?
O10A C82A H82C 111.2 . . ?
O10A C82A H82D 111.2 . . ?
C81A C82A H82C 111.2 . . ?
C81A C82A H82D 111.2 . . ?
H82C C82A H82D 109.2 . . ?
C84A O11A C87A 103.2(15) . . ?
O11A C84A H84C 110.0 . . ?
O11A C84A H84D 110.0 . . ?
O11A C84A C85A 108.3(15) . . ?
H84C C84A H84D 108.4 . . ?
C85A C84A H84C 110.0 . . ?
C85A C84A H84D 110.0 . . ?
C84A C85A H85C 110.5 . . ?
C84A C85A H85D 110.5 . . ?
H85C C85A H85D 108.7 . . ?
C86A C85A C84A 106.0(14) . . ?
C86A C85A H85C 110.5 . . ?
C86A C85A H85D 110.5 . . ?
C85A C86A H86C 110.9 . . ?
C85A C86A H86D 110.8 . . ?
C85A C86A C87A 104.5(14) . . ?
H86C C86A H86D 108.9 . . ?
C87A C86A H86C 110.9 . . ?
C87A C86A H86D 110.8 . . ?
O11A C87A C86A 106.5(16) . . ?
O11A C87A H87C 110.4 . . ?
O11A C87A H87D 110.4 . . ?
C86A C87A H87C 110.4 . . ?
C86A C87A H87D 110.4 . . ?
H87C C87A H87D 108.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O1 C1 C2 -83.0(17) . . . . ?
Dy1 O1 C1 C6 98.7(16) . . . . ?
Dy1 O3 C37 C38 -63(3) . . . . ?
Dy1 O3 C37 C42 117(2) . . . . ?
O1 C1 C2 C3 170.4(7) . . . . ?
O1 C1 C2 C7 -13.4(11) . . . . ?
O1 C1 C6 C5 -171.0(7) . . . . ?
O1 C1 C6 C15 14.1(11) . . . . ?
O2 C19 C20 C21 -177.7(6) . . . . ?
O2 C19 C20 C25 -0.6(11) . . . . ?
O2 C19 C24 C23 178.3(6) . . . . ?
O2 C19 C24 C33 -4.1(11) . . . . ?
O3 C37 C38 C39 175.7(7) . . . . ?
O3 C37 C38 C43 -8.3(12) . . . . ?
O3 C37 C42 C41 -176.2(7) . . . . ?
O3 C37 C42 C51 4.0(11) . . . . ?
C1 C2 C3 C4 3.4(12) . . . . ?
C1 C2 C7 C8 -52.9(9) . . . . ?
C1 C2 C7 C9 70.6(9) . . . . ?
C1 C2 C7 C10 -168.9(7) . . . . ?
C1 C6 C15 C16 54.8(10) . . . . ?
C1 C6 C15 C17 -67.2(10) . . . . ?
C1 C6 C15 C18 173.2(8) . . . . ?
C2 C1 C6 C5 10.6(11) . . . . ?
C2 C1 C6 C15 -164.3(7) . . . . ?
C2 C3 C4 C5 5.0(12) . . . . ?
C2 C3 C4 C11 -177.5(7) . . . . ?
C3 C2 C7 C8 123.1(8) . . . . ?
C3 C2 C7 C9 -113.3(8) . . . . ?
C3 C2 C7 C10 7.2(10) . . . . ?
C3 C4 C5 C6 -5.7(12) . . . . ?
C3 C4 C11 C12 -1.5(12) . . . . ?
C3 C4 C11 C13 -120.7(9) . . . . ?
C3 C4 C11 C14 119.4(9) . . . . ?
C4 C5 C6 C1 -2.0(12) . . . . ?
C4 C5 C6 C15 173.0(8) . . . . ?
C5 C4 C11 C12 175.9(8) . . . . ?
C5 C4 C11 C13 56.7(10) . . . . ?
C5 C4 C11 C14 -63.2(10) . . . . ?
C5 C6 C15 C16 -120.0(8) . . . . ?
C5 C6 C15 C17 118.0(8) . . . . ?
C5 C6 C15 C18 -1.6(12) . . . . ?
C6 C1 C2 C3 -11.2(11) . . . . ?
C6 C1 C2 C7 164.9(7) . . . . ?
C7 C2 C3 C4 -172.9(7) . . . . ?
C11 C4 C5 C6 176.7(7) . . . . ?
C19 C20 C21 C22 -1.4(11) . . . . ?
C19 C20 C25 C26 168.1(8) . . . . ?
C19 C20 C25 C27 -73.4(10) . . . . ?
C19 C20 C25 C28 50.2(11) . . . . ?
C19 C24 C33 C34 53.9(10) . . . . ?
C19 C24 C33 C35 -67.1(9) . . . . ?
C19 C24 C33 C36 174.9(7) . . . . ?
C20 C19 C24 C23 -2.0(11) . . . . ?
C20 C19 C24 C33 175.5(7) . . . . ?
C20 C21 C22 C23 -0.4(11) . . . . ?
C20 C21 C22 C29 -179.1(7) . . . . ?
C21 C20 C25 C26 -14.7(11) . . . . ?
C21 C20 C25 C27 103.8(8) . . . . ?
C21 C20 C25 C28 -132.6(8) . . . . ?
C21 C22 C23 C24 1.1(11) . . . . ?
C21 C22 C29 C30 -10.5(11) . . . . ?
C21 C22 C29 C31 -130.5(8) . . . . ?
C21 C22 C29 C32 109.7(8) . . . . ?
C22 C23 C24 C19 0.2(11) . . . . ?
C22 C23 C24 C33 -177.5(7) . . . . ?
C23 C22 C29 C30 170.9(7) . . . . ?
C23 C22 C29 C31 50.8(10) . . . . ?
C23 C22 C29 C32 -68.9(9) . . . . ?
C23 C24 C33 C34 -128.6(7) . . . . ?
C23 C24 C33 C35 110.5(7) . . . . ?
C23 C24 C33 C36 -7.6(10) . . . . ?
C24 C19 C20 C21 2.6(11) . . . . ?
C24 C19 C20 C25 179.8(7) . . . . ?
C25 C20 C21 C22 -178.7(7) . . . . ?
C29 C22 C23 C24 179.8(7) . . . . ?
C37 C38 C39 C40 0.5(13) . . . . ?
C37 C38 C43 C44 -178.3(8) . . . . ?
C37 C38 C43 C45 -58.9(11) . . . . ?
C37 C38 C43 C46 64.7(10) . . . . ?
C37 C42 C51 C52 175.4(7) . . . . ?
C37 C42 C51 C53 -63.9(10) . . . . ?
C37 C42 C51 C54 57.5(10) . . . . ?
C38 C37 C42 C41 4.3(12) . . . . ?
C38 C37 C42 C51 -175.4(7) . . . . ?
C38 C39 C40 C41 4.2(14) . . . . ?
C38 C39 C40 C47 178.1(8) . . . . ?
C39 C38 C43 C44 -2.4(12) . . . . ?
C39 C38 C43 C45 117.0(9) . . . . ?
C39 C38 C43 C46 -119.3(8) . . . . ?
C39 C40 C41 C42 -4.7(14) . . . . ?
C39 C40 C47 C48 11.5(15) . . . . ?
C39 C40 C47 C49 -111.6(12) . . . . ?
C39 C40 C47 C50 130.2(10) . . . . ?
C40 C41 C42 C37 0.6(13) . . . . ?
C40 C41 C42 C51 -179.6(8) . . . . ?
C41 C40 C47 C48 -174.8(10) . . . . ?
C41 C40 C47 C49 62.1(15) . . . . ?
C41 C40 C47 C50 -56.1(12) . . . . ?
C41 C42 C51 C52 -4.3(11) . . . . ?
C41 C42 C51 C53 116.3(8) . . . . ?
C41 C42 C51 C54 -122.3(8) . . . . ?
C42 C37 C38 C39 -4.8(12) . . . . ?
C42 C37 C38 C43 171.2(7) . . . . ?
C43 C38 C39 C40 -175.6(8) . . . . ?
C47 C40 C41 C42 -178.7(9) . . . . ?
Na1 O4 C55 C56 -175.5(9) . . . . ?
Na1 O4 C58 C57 -159.6(9) . . . . ?
Na1 O5 C59 C60 159(4) . . . . ?
Na1 O5 C62 C61 -174(3) . . . . ?
Na1 O6 C63 C64 159(7) . . . . ?
Na1 O6 C66 C65 -172(4) . . . . ?
Na1 O7 C67 C68 -114.9(15) . . . . ?
Na1 O7 C70 C69 122.7(19) . . . . ?
Na1 O8 C71 C72 161(4) . . . . ?
Na1 O8 C74 C73 177(6) . . . . ?
Na1 O9 C75 C76 140.9(16) . . . . ?
Na1 O9 C78 C77 -144.9(17) . . . . ?
Na1 O4A C55A C56A -137(10) . . . . ?
Na1 O4A C58A C57A 150(8) . . . . ?
Na1 O5A C59A C60A -175(3) . . . . ?
Na1 O5A C62A C61A -164(2) . . . . ?
Na1 O6A C63A C64A 170.0(13) . . . . ?
Na1 O6A C66A C65A -155(2) . . . . ?
Na1 O7A C67A C68A -132(2) . . . . ?
Na1 O7A C70A C69A 144(3) . . . . ?
Na1 O8A C71A C72A 154.5(14) . . . . ?
Na1 O8A C74A C73A -168.0(16) . . . . ?
Na1 O9A C75A C76A -161(2) . . . . ?
Na1 O9A C78A C77A 147(3) . . . . ?
O4 C55 C56 C57 -26.5(13) . . . . ?
C55 O4 C58 C57 22.6(15) . . . . ?
C55 C56 C57 C58 39.1(13) . . . . ?
C56 C57 C58 O4 -38.4(14) . . . . ?
C58 O4 C55 C56 2.3(15) . . . . ?
O5 C59 C60 C61 19(4) . . . . ?
C59 O5 C62 C61 -7(5) . . . . ?
C59 C60 C61 C62 -22(4) . . . . ?
C60 C61 C62 O5 18(4) . . . . ?
C62 O5 C59 C60 -8(5) . . . . ?
O6 C63 C64 C65 0(9) . . . . ?
C63 O6 C66 C65 -17(7) . . . . ?
C63 C64 C65 C66 -11(8) . . . . ?
C64 C65 C66 O6 17(7) . . . . ?
C66 O6 C63 C64 10(8) . . . . ?
O7 C67 C68 C69 -38.4(17) . . . . ?
C67 O7 C70 C69 -32.1(19) . . . . ?
C67 C68 C69 C70 17.7(18) . . . . ?
C68 C69 C70 O7 8(2) . . . . ?
C70 O7 C67 C68 44.0(17) . . . . ?
O8 C71 C72 C73 29(6) . . . . ?
C71 O8 C74 C73 -12(8) . . . . ?
C71 C72 C73 C74 -35(5) . . . . ?
C72 C73 C74 O8 29(6) . . . . ?
C74 O8 C71 C72 -11(7) . . . . ?
O9 C75 C76 C77 19(3) . . . . ?
C75 O9 C78 C77 18(2) . . . . ?
C75 C76 C77 C78 -8(3) . . . . ?
C76 C77 C78 O9 -6(3) . . . . ?
C78 O9 C75 C76 -23(2) . . . . ?
O4A C55A C56A C57A -33(7) . . . . ?
C55A O4A C58A C57A -24(9) . . . . ?
C55A C56A C57A C58A 18(9) . . . . ?
C56A C57A C58A O4A 3(10) . . . . ?
C58A O4A C55A C56A 35(7) . . . . ?
O5A C59A C60A C61A -25(3) . . . . ?
C59A O5A C62A C61A 15(4) . . . . ?
C59A C60A C61A C62A 33(3) . . . . ?
C60A C61A C62A O5A -30(3) . . . . ?
C62A O5A C59A C60A 7(4) . . . . ?
O6A C63A C64A C65A -12(2) . . . . ?
C63A O6A C66A C65A 19.9(16) . . . . ?
C63A C64A C65A C66A 23(2) . . . . ?
C64A C65A C66A O6A -26.5(18) . . . . ?
C66A O6A C63A C64A -5.3(18) . . . . ?
O7A C67A C68A C69A -34(3) . . . . ?
C67A O7A C70A C69A -23(3) . . . . ?
C67A C68A C69A C70A 19(3) . . . . ?
C68A C69A C70A O7A 2(3) . . . . ?
C70A O7A C67A C68A 36(3) . . . . ?
O8A C71A C72A C73A 22(2) . . . . ?
C71A O8A C74A C73A -2(3) . . . . ?
C71A C72A C73A C74A -22(2) . . . . ?
C72A C73A C74A O8A 15(2) . . . . ?
C74A O8A C71A C72A -13(2) . . . . ?
O9A C75A C76A C77A 8(4) . . . . ?
C75A O9A C78A C77A -24(4) . . . . ?
C75A C76A C77A C78A -22(4) . . . . ?
C76A C77A C78A O9A 29(4) . . . . ?
C78A O9A C75A C76A 10(4) . . . . ?
O10 C79 C80 C81 -11(4) . . . . ?
C79 O10 C82 C81 -19(4) . . . . ?
C79 C80 C81 C82 -1(4) . . . . ?
C80 C81 C82 O10 12(5) . . . . ?
C82 O10 C79 C80 18(4) . . . . ?
O11 C84 C85 C86 -30(4) . . . . ?
C84 O11 C87 C86 -50(3) . . . . ?
C84 C85 C86 C87 -1(4) . . . . ?
C85 C86 C87 O11 32(4) . . . . ?
C87 O11 C84 C85 50(3) . . . . ?
O10A C79A C80A C81A -54(3) . . . . ?
C79A O10A C82A C81A 14(4) . . . . ?
C79A C80A C81A C82A 59(2) . . . . ?
C80A C81A C82A O10A -48(3) . . . . ?
C82A O10A C79A C80A 24(4) . . . . ?
O11A C84A C85A C86A 14(5) . . . . ?
C84A O11A C87A C86A 34(4) . . . . ?
C84A C85A C86A C87A 7(5) . . . . ?
C85A C86A C87A O11A -26(5) . . . . ?
C87A O11A C84A C85A -30(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.745
_oxdiff_exptl_absorpt_empirical_full_min 0.658

_vrf_THETM01_xdpm94_Complex-2    
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Sample was weakly diffracting. The data were truncated to the
observable limit.
;
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_ldpm161_Comple(1-Y)
_database_code_depnum_ccdc_archive 'CCDC 2085018'
loop_
_audit_author_name
_audit_author_address
'George Whitehead'
;The University of Manchester
United Kingdom
;
_audit_update_record             
;
2021-05-21 deposited with the CCDC.	2021-08-12 downloaded from the CCDC.
;
_manchester_internal_diff_code   LDPM161
_manchester_internal_coll_client VP/DPM
_manchester_internal_coll_user   AW
_manchester_internal_coll_date   27/08/2020
_manchester_internal_process_date 15/09/2020
_manchester_internal_process_user VP
_manchester_internal_solution_date 16/09/2020
_manchester_internal_solution_user VP
_manchester_internal_coll_type   custom
_manchester_internal_coll_frame_time 15
_manchester_internal_coll_frame_width 1
_manchester_internal_coll_frame_method '\w scans'
_manchester_internal_refinement_date 16/09/2020
_manchester_internal_refinement_user VP
_manchester_internal_validation_date 10/05/21
_manchester_internal_validation_user GW


_audit_creation_date             2021-05-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        '[Y(OAr)2Cl2][Na(THF)6].3THF'
_chemical_formula_moiety         'C60 H82 Cl2 O2 Y, C24 H48 Na O6, 3(C4 H8 O)'
_chemical_formula_sum            'C96 H154 Cl2 Na O11 Y'
_chemical_formula_weight         1666.98
_chemical_melting_point          ?
_chemical_oxdiff_formula         C68H98ClO4Y
_chemical_oxdiff_usercomment     113_VP
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.3031(4)
_cell_length_b                   46.2765(15)
_cell_length_c                   16.8926(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.260(4)
_cell_angle_gamma                90
_cell_volume                     8811.6(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15655
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      25.0860
_cell_measurement_theta_min      1.4990
_shelx_estimated_absorpt_T_max   0.922
_shelx_estimated_absorpt_T_min   0.793
_exptl_absorpt_coefficient_mu    0.787
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.821
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.7b (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3608
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
16 -3 -1 0.1368
2 -24 22 0.0474
-16 5 0 0.1626
-4 24 -21 0.0865
0 24 -22 0.0864
15 26 -2 0.1562
-1 -65 1 0.0036
-2 65 -1 0.0914
-4 -16 23 0.0699
-8 57 0 0.1099
6 61 -2 0.1173
2 40 18 0.0903
-5 39 18 0.0911
-2 50 15 0.0805

_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.169
_exptl_crystal_size_min          0.105
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
15.9276 -2.8345 -1.4857 0.0000 0.0000 1.0000
1.9702 -23.9174 21.6723 -0.7114 0.6862 0.1520
-15.8245 4.9273 -0.4818 0.0637 -0.0615 -0.9961
-4.2003 23.5585 -20.7634 0.6886 -0.6642 -0.2911
0.4570 23.7627 -22.1559 0.7198 -0.6942 0.0000
14.6506 25.9584 -1.8488 0.4060 0.1643 0.8990
-0.7577 -65.0921 1.1665 -0.9270 -0.3752 -0.0000
-1.5024 64.8391 -0.9443 0.9176 0.3714 -0.1414
-4.0002 -15.9998 22.9998 -0.6295 0.7595 -0.2274
-8.0000 57.0028 -0.0001 0.7866 0.3268 -0.5427
6.0001 61.0036 -2.0002 0.8891 0.3418 0.3312
1.9998 40.0033 17.9997 0.2426 0.9544 0.1059
-5.0002 39.0030 17.9997 0.2228 0.9151 -0.3323
-2.0001 50.0036 14.9997 0.4311 0.8847 -0.1537

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_unetI/netI     0.0784
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       57
_diffrn_reflns_limit_k_min       -57
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            61122
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.495
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00 -33.00   1.00   15.00    --    7.20  40.00   0.00   30
  2  ω      2.00  40.00   1.00   15.00    --    7.20  40.00   0.00   38
  3  ω    -81.00  95.00   1.00   15.00    --    7.20  40.00 -90.00  176
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0008408000
_diffrn_orient_matrix_UB_12      0.0139165000
_diffrn_orient_matrix_UB_13      -0.0175432000
_diffrn_orient_matrix_UB_21      0.0047123000
_diffrn_orient_matrix_UB_22      0.0063950000
_diffrn_orient_matrix_UB_23      0.0382894000
_diffrn_orient_matrix_UB_31      0.0627045000
_diffrn_orient_matrix_UB_32      -0.0007206000
_diffrn_orient_matrix_UB_33      0.0005196000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11942
_reflns_number_total             17943
_reflns_odcompleteness_completeness 99.53
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.7b (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.7b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.7b (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1301
_refine_ls_number_reflns         17943
_refine_ls_number_restraints     2777
_refine_ls_R_factor_all          0.1349
_refine_ls_R_factor_gt           0.0874
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0615P)²+20.9248P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1840
_refine_ls_wR_factor_ref         0.1998
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{C70A, C71}
2. Restrained distances
 C84-C83 = C83-C82 = C83-C82A = C82-C81 = C82A-C81A = C70-C69 = C72A-C71A =
 C71A-C70A = C71-C70 = C72-C70A = C71-C69A
 1.49 with sigma of 0.02
 C94-C93 = C95-C94 = C95A-C94 = C96A-C95A = C96-C95
 1.49 with sigma of 0.02
 Na1-O5 \\sim Na1-O6 \\sim Na1-O6A \\sim Na1-O7 \\sim Na1-O7A \\sim Na1-O8
\\sim Na1-O3 \\sim Na1-O3A ~
 Na1-O4 \\sim Na1-O4A
 with sigma of 0.02
 C70-C69A \\sim C72-C71A \\sim C72A-C70A \\sim C71-C69 \\sim C84-C82A \\sim
C83-C81A \\sim C83-C81 ~
 C84-C82
 with sigma of 0.02
 O8-C84 \\sim O8-C81 \\sim O8-C81A \\sim O5-C69 \\sim O5-C72A \\sim O5-C69A
\\sim O5-C72
 with sigma of 0.02
 O11-C96A \\sim O11-C96 \\sim O11-C93
 with sigma of 0.02
 C95A-C93 \\sim C95-C93 \\sim C96A-C94 \\sim C96-C94
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C69A \\sim C69 \\sim C70 \\sim C71 \\sim C70A \\sim C71A \\sim C72A \\sim C72:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
O6 \\sim C73 \\sim C74 \\sim C75 \\sim C76 \\sim O6A \\sim C73A \\sim C74A
\\sim C75A \\sim C76A: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
O7 \\sim C77 \\sim C78 \\sim C79 \\sim C80 \\sim O7A \\sim C77A \\sim C78A
\\sim C79A \\sim C80A: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
O4 \\sim C65 \\sim C66 \\sim C67 \\sim C68 \\sim O4A \\sim C65A \\sim C66A
\\sim C67A \\sim C68A: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
O9 \\sim C85 \\sim C86 \\sim C87 \\sim C88 \\sim O9A \\sim C85A \\sim C86A
\\sim C87A \\sim C88A: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C83 \\sim C84 \\sim C81 \\sim C82 \\sim C81A \\sim C82A: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 2A
O11 \\sim C93 \\sim C96 \\sim C96A \\sim C94 \\sim C95 \\sim C95A: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C70A) = Uanis(C71)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{O10, C89, C90, C91, C92} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O3, C61, C62, C63, C64}
{O10, C89, C90, C91, C92} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O4, C65, C66, C67, C68}
{O10, C89, C90, C91, C92} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O6, C73, C74, C75, C76}
{O10, C89, C90, C91, C92} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O7, C77, C78, C79, C80}
{O10, C89, C90, C91, C92} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O9, C85, C86, C87, C88}
{O10, C89, C90, C91, C92} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O3A, C61A, C62A, C63A, C64A}
{O10, C89, C90, C91, C92} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O4A, C65A, C66A, C67A, C68A}
{O10, C89, C90, C91, C92} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O6A, C73A, C74A, C75A, C76A}
{O10, C89, C90, C91, C92} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O7A, C77A, C78A, C79A, C80A}
{O10, C89, C90, C91, C92} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O9A, C85A, C86A, C87A, C88A}
6. Others
 Sof(C69A)=Sof(H69A)=Sof(H69B)=Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(C71A)=
 Sof(H71C)=Sof(H71D)=Sof(C72A)=Sof(H72A)=Sof(H72B)=1-FVAR(1)
 Sof(C69)=Sof(H69C)=Sof(H69D)=Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(C70A)=Sof(H70C)=
 Sof(H70D)=Sof(C72)=Sof(H72C)=Sof(H72D)=FVAR(1)
 Sof(H83C)=Sof(H83D)=Sof(C81A)=Sof(H81C)=Sof(H81D)=Sof(C82A)=Sof(H82C)=
 Sof(H82D)=1-FVAR(2)
 Sof(H83A)=Sof(H83B)=Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(C82)=Sof(H82A)=Sof(H82B)=
 FVAR(2)
 Sof(O6A)=Sof(C73A)=Sof(H73C)=Sof(H73D)=Sof(C74A)=Sof(H74C)=Sof(H74D)=
 Sof(C75A)=Sof(H75C)=Sof(H75D)=Sof(C76A)=Sof(H76C)=Sof(H76D)=1-FVAR(3)
 Sof(O6)=Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(C75)=
 Sof(H75A)=Sof(H75B)=Sof(C76)=Sof(H76A)=Sof(H76B)=FVAR(3)
 Sof(O7A)=Sof(C77A)=Sof(H77C)=Sof(H77D)=Sof(C78A)=Sof(H78C)=Sof(H78D)=
 Sof(C79A)=Sof(H79C)=Sof(H79D)=Sof(C80A)=Sof(H80C)=Sof(H80D)=1-FVAR(4)
 Sof(O7)=Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(C79)=
 Sof(H79A)=Sof(H79B)=Sof(C80)=Sof(H80A)=Sof(H80B)=FVAR(4)
 Sof(O3)=Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(C63)=
 Sof(H63A)=Sof(H63B)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(O4A)=Sof(C65A)=Sof(H65C)=
 Sof(H65D)=Sof(C66A)=Sof(H66C)=Sof(H66D)=Sof(C67A)=Sof(H67C)=Sof(H67D)=
 Sof(C68A)=Sof(H68C)=Sof(H68D)=1-FVAR(5)
 Sof(O4)=Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(C67)=
 Sof(H67A)=Sof(H67B)=Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(O3A)=Sof(C61A)=Sof(H61C)=
 Sof(H61D)=Sof(C62A)=Sof(H62C)=Sof(H62D)=Sof(C63A)=Sof(H63C)=Sof(H63D)=
 Sof(C64A)=Sof(H64C)=Sof(H64D)=FVAR(5)
 Sof(O9A)=Sof(C85A)=Sof(H85C)=Sof(H85D)=Sof(C86A)=Sof(H86C)=Sof(H86D)=
 Sof(C87A)=Sof(H87C)=Sof(H87D)=Sof(C88A)=Sof(H88C)=Sof(H88D)=1-FVAR(6)
 Sof(O9)=Sof(C85)=Sof(H85A)=Sof(H85B)=Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(C87)=
 Sof(H87A)=Sof(H87B)=Sof(C88)=Sof(H88A)=Sof(H88B)=FVAR(6)
 Sof(H94C)=Sof(H94D)=Sof(C96A)=Sof(H96C)=Sof(H96D)=Sof(C95A)=Sof(H95C)=
 Sof(H95D)=1-FVAR(7)
 Sof(H94A)=Sof(H94B)=Sof(C95)=Sof(H95A)=Sof(H95B)=Sof(C96)=Sof(H96A)=Sof(H96B)=
 FVAR(7)
7.a Ternary CH refined with riding coordinates:
 C11(H11), C13(H13), C15(H15), C25(H25), C27(H27), C29(H29), C41(H41),
 C43(H43), C45(H45), C55(H55), C57(H57), C59(H59)
7.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C12(H12A,H12B), C14(H14A,H14B),
 C16(H16A,H16B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C26(H26A,H26B),
  C28(H28A,H28B), C30(H30A,H30B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,
 H40B), C42(H42A,H42B), C44(H44A,H44B), C46(H46A,H46B), C52(H52A,H52B),
 C53(H53A,H53B), C54(H54A,H54B), C56(H56A,H56B), C58(H58A,H58B), C60(H60A,H60B),
  C69A(H69A,H69B), C69(H69C,H69D), C70(H70A,H70B), C71(H71A,H71B), C70A(H70C,
 H70D), C71A(H71C,H71D), C72A(H72A,H72B), C72(H72C,H72D), C83(H83A,H83B),
 C83(H83C,H83D), C84(H84A,H84B), C81(H81A,H81B), C82(H82A,H82B), C81A(H81C,
 H81D), C82A(H82C,H82D), C89(H89A,H89B), C90(H90A,H90B), C91(H91A,H91B),
 C92(H92A,H92B), C93(H93A,H93B), C94(H94A,H94B), C94(H94C,H94D), C95(H95A,H95B),
  C96(H96A,H96B), C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B), C64(H64A,
 H64B), C65(H65A,H65B), C66(H66A,H66B), C67(H67A,H67B), C68(H68A,H68B),
 C73(H73A,H73B), C74(H74A,H74B), C75(H75A,H75B), C76(H76A,H76B), C77(H77A,H77B),
  C78(H78A,H78B), C79(H79A,H79B), C80(H80A,H80B), C85(H85A,H85B), C86(H86A,
 H86B), C87(H87A,H87B), C88(H88A,H88B), C61A(H61C,H61D), C62A(H62C,H62D),
 C63A(H63C,H63D), C64A(H64C,H64D), C65A(H65C,H65D), C66A(H66C,H66D), C67A(H67C,
 H67D), C68A(H68C,H68D), C73A(H73C,H73D), C74A(H74C,H74D), C75A(H75C,H75D),
 C76A(H76C,H76D), C77A(H77C,H77D), C78A(H78C,H78D), C79A(H79C,H79D), C80A(H80C,
 H80D), C85A(H85C,H85D), C86A(H86C,H86D), C87A(H87C,H87D), C88A(H88C,H88D),
 C96A(H96C,H96D), C95A(H95C,H95D)
7.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C33(H33), C35(H35)
7.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C48(H48A,H48B,
 H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Y1 Y 0.51680(4) 0.39516(2) 0.33502(3) 0.03656(14) Uani 1 1 d . . . . .
Cl1 Cl 0.67598(14) 0.41849(3) 0.42776(9) 0.0622(4) Uani 1 1 d . . . . .
Cl2 Cl 0.36617(15) 0.43538(3) 0.30965(10) 0.0695(5) Uani 1 1 d . . . . .
O1 O 0.4565(3) 0.36249(6) 0.40466(18) 0.0342(7) Uani 1 1 d . . . . .
O2 O 0.5505(3) 0.38732(6) 0.21778(17) 0.0304(7) Uani 1 1 d . . . . .
C1 C 0.4583(4) 0.34103(9) 0.4584(3) 0.0299(9) Uani 1 1 d . . . . .
C2 C 0.5446(4) 0.31886(9) 0.4600(3) 0.0284(9) Uani 1 1 d . . . . .
C3 C 0.5412(4) 0.29765(9) 0.5187(3) 0.0312(10) Uani 1 1 d . . . . .
H3 H 0.599310 0.282794 0.519868 0.037 Uiso 1 1 calc R U . . .
C4 C 0.4594(4) 0.29688(9) 0.5750(3) 0.0299(9) Uani 1 1 d . . . . .
C5 C 0.3757(4) 0.31890(9) 0.5714(3) 0.0326(10) Uani 1 1 d . . . . .
H5 H 0.318347 0.318920 0.609762 0.039 Uiso 1 1 calc R U . . .
C6 C 0.3706(4) 0.34078(9) 0.5156(3) 0.0312(9) Uani 1 1 d . . . . .
C7 C 0.6445(4) 0.31459(9) 0.4033(3) 0.0306(9) Uani 1 1 d . . . . .
C8 C 0.7653(4) 0.31282(10) 0.4528(3) 0.0348(10) Uani 1 1 d . . . . .
H8A H 0.782168 0.331589 0.479379 0.042 Uiso 1 1 calc R U . . .
H8B H 0.760813 0.297890 0.494430 0.042 Uiso 1 1 calc R U . . .
C9 C 0.6231(4) 0.28587(9) 0.3585(3) 0.0296(9) Uani 1 1 d . . . . .
H9A H 0.614333 0.270102 0.397248 0.036 Uiso 1 1 calc R U . . .
H9B H 0.548304 0.287169 0.324246 0.036 Uiso 1 1 calc R U . . .
C10 C 0.6590(4) 0.33801(9) 0.3406(3) 0.0304(10) Uani 1 1 d . . . . .
H10A H 0.674698 0.356798 0.367353 0.036 Uiso 1 1 calc R U . . .
H10B H 0.584088 0.339818 0.306613 0.036 Uiso 1 1 calc R U . . .
C11 C 0.8671(4) 0.30535(10) 0.4007(3) 0.0374(11) Uani 1 1 d . . . . .
H11 H 0.943155 0.303913 0.434678 0.045 Uiso 1 1 calc R U . . .
C12 C 0.8411(4) 0.27667(10) 0.3593(3) 0.0390(11) Uani 1 1 d . . . . .
H12A H 0.834473 0.261261 0.399439 0.047 Uiso 1 1 calc R U . . .
H12B H 0.907001 0.271617 0.326468 0.047 Uiso 1 1 calc R U . . .
C13 C 0.7258(4) 0.27867(9) 0.3071(3) 0.0345(10) Uani 1 1 d . . . . .
H13 H 0.709858 0.259808 0.279446 0.041 Uiso 1 1 calc R U . . .
C14 C 0.7354(4) 0.30256(9) 0.2456(3) 0.0352(10) Uani 1 1 d . . . . .
H14A H 0.800228 0.298055 0.211251 0.042 Uiso 1 1 calc R U . . .
H14B H 0.660381 0.303956 0.211720 0.042 Uiso 1 1 calc R U . . .
C15 C 0.7607(4) 0.33112(9) 0.2883(3) 0.0331(10) Uani 1 1 d . . . . .
H15 H 0.766271 0.346810 0.248028 0.040 Uiso 1 1 calc R U . . .
C16 C 0.8772(4) 0.32925(9) 0.3389(3) 0.0356(10) Uani 1 1 d . . . . .
H16A H 0.894533 0.347961 0.365688 0.043 Uiso 1 1 calc R U . . .
H16B H 0.942738 0.324817 0.305019 0.043 Uiso 1 1 calc R U . . .
C17 C 0.4611(4) 0.27417(9) 0.6408(3) 0.0342(10) Uani 1 1 d . . . . .
C18 C 0.5415(5) 0.24874(10) 0.6244(3) 0.0461(12) Uani 1 1 d . . . . .
H18A H 0.515534 0.240071 0.573112 0.069 Uiso 1 1 calc R U . . .
H18B H 0.537212 0.234266 0.666454 0.069 Uiso 1 1 calc R U . . .
H18C H 0.623453 0.255539 0.623126 0.069 Uiso 1 1 calc R U . . .
C19 C 0.3362(4) 0.26179(11) 0.6478(3) 0.0450(12) Uani 1 1 d . . . . .
H19A H 0.282872 0.277242 0.662715 0.068 Uiso 1 1 calc R U . . .
H19B H 0.339411 0.246642 0.688426 0.068 Uiso 1 1 calc R U . . .
H19C H 0.306500 0.253583 0.596618 0.068 Uiso 1 1 calc R U . . .
C20 C 0.5054(5) 0.28777(10) 0.7189(3) 0.0413(11) Uani 1 1 d . . . . .
H20A H 0.586118 0.295064 0.714874 0.062 Uiso 1 1 calc R U . . .
H20B H 0.505682 0.273259 0.761138 0.062 Uiso 1 1 calc R U . . .
H20C H 0.453077 0.303785 0.731138 0.062 Uiso 1 1 calc R U . . .
C21 C 0.2702(4) 0.36330(9) 0.5151(3) 0.0329(10) Uani 1 1 d . . . . .
C22 C 0.1928(4) 0.36263(9) 0.4362(3) 0.0327(10) Uani 1 1 d . . . . .
H22A H 0.242875 0.366504 0.391762 0.039 Uiso 1 1 calc R U . . .
H22B H 0.157461 0.343178 0.428315 0.039 Uiso 1 1 calc R U . . .
C23 C 0.3197(4) 0.39403(9) 0.5292(3) 0.0379(10) Uani 1 1 d . . . . .
H23A H 0.366206 0.394819 0.581157 0.046 Uiso 1 1 calc R U . . .
H23B H 0.373527 0.398859 0.487428 0.046 Uiso 1 1 calc R U . . .
C24 C 0.1875(4) 0.35738(11) 0.5817(3) 0.0390(11) Uani 1 1 d . . . . .
H24A H 0.152645 0.337839 0.574608 0.047 Uiso 1 1 calc R U . . .
H24B H 0.234186 0.357844 0.633660 0.047 Uiso 1 1 calc R U . . .
C25 C 0.0936(4) 0.38526(10) 0.4359(3) 0.0370(11) Uani 1 1 d . . . . .
H25 H 0.045664 0.384598 0.383710 0.044 Uiso 1 1 calc R U . . .
C26 C 0.1456(4) 0.41499(10) 0.4482(3) 0.0412(11) Uani 1 1 d . . . . .
H26A H 0.081081 0.429488 0.447390 0.049 Uiso 1 1 calc R U . . .
H26B H 0.196542 0.419605 0.404671 0.049 Uiso 1 1 calc R U . . .
C27 C 0.2189(4) 0.41619(10) 0.5278(3) 0.0432(12) Uani 1 1 d . . . . .
H27 H 0.253323 0.435981 0.535603 0.052 Uiso 1 1 calc R U . . .
C28 C 0.1394(5) 0.40957(12) 0.5949(3) 0.0505(13) Uani 1 1 d . . . . .
H28A H 0.186489 0.410297 0.646727 0.061 Uiso 1 1 calc R U . . .
H28B H 0.075253 0.424116 0.595472 0.061 Uiso 1 1 calc R U . . .
C29 C 0.0871(4) 0.37986(11) 0.5816(3) 0.0455(12) Uani 1 1 d . . . . .
H29 H 0.035287 0.375278 0.625409 0.055 Uiso 1 1 calc R U . . .
C30 C 0.0133(4) 0.37845(11) 0.5024(3) 0.0431(12) Uani 1 1 d . . . . .
H30A H -0.052299 0.392632 0.501832 0.052 Uiso 1 1 calc R U . . .
H30B H -0.021335 0.358924 0.494621 0.052 Uiso 1 1 calc R U . . .
C31 C 0.5860(4) 0.37409(9) 0.1526(3) 0.0300(9) Uani 1 1 d . . . . .
C32 C 0.6974(4) 0.38117(9) 0.1239(3) 0.0318(10) Uani 1 1 d . . . . .
C33 C 0.7394(4) 0.36368(9) 0.0653(3) 0.0327(10) Uani 1 1 d . . . . .
H33 H 0.814790 0.368052 0.046961 0.039 Uiso 1 1 calc R U . . .
C34 C 0.6781(4) 0.34038(9) 0.0321(3) 0.0324(10) Uani 1 1 d . . . . .
C35 C 0.5632(4) 0.33614(9) 0.0548(3) 0.0309(10) Uani 1 1 d . . . . .
H35 H 0.516343 0.321259 0.029627 0.037 Uiso 1 1 calc R U . . .
C36 C 0.5139(4) 0.35282(9) 0.1131(3) 0.0295(9) Uani 1 1 d . . . . .
C37 C 0.7678(4) 0.40818(9) 0.1542(3) 0.0363(10) Uani 1 1 d . . . . .
C38 C 0.8752(4) 0.41388(10) 0.1041(3) 0.0439(12) Uani 1 1 d . . . . .
H38A H 0.930148 0.397216 0.109025 0.053 Uiso 1 1 calc R U . . .
H38B H 0.846879 0.415864 0.047457 0.053 Uiso 1 1 calc R U . . .
C39 C 0.8183(4) 0.40550(9) 0.2405(3) 0.0374(11) Uani 1 1 d . . . . .
H39A H 0.874123 0.389007 0.245326 0.045 Uiso 1 1 calc R U . . .
H39B H 0.752829 0.401532 0.274816 0.045 Uiso 1 1 calc R U . . .
C40 C 0.6873(5) 0.43504(9) 0.1449(3) 0.0451(12) Uani 1 1 d . . . . .
H40A H 0.658383 0.437251 0.088429 0.054 Uiso 1 1 calc R U . . .
H40B H 0.617547 0.432356 0.176229 0.054 Uiso 1 1 calc R U . . .
C41 C 0.9416(5) 0.44147(10) 0.1318(4) 0.0539(14) Uani 1 1 d . . . . .
H41 H 1.010059 0.444455 0.098434 0.065 Uiso 1 1 calc R U . . .
C42 C 0.9882(5) 0.43848(11) 0.2181(4) 0.0536(14) Uani 1 1 d . . . . .
H42A H 1.030806 0.456303 0.235791 0.064 Uiso 1 1 calc R U . . .
H42B H 1.044482 0.422085 0.223936 0.064 Uiso 1 1 calc R U . . .
C43 C 0.8832(5) 0.43325(10) 0.2690(3) 0.0483(13) Uani 1 1 d . . . . .
H43 H 0.912794 0.431118 0.325971 0.058 Uiso 1 1 calc R U . . .
C44 C 0.7978(5) 0.45872(10) 0.2600(4) 0.0566(14) Uani 1 1 d . . . . .
H44A H 0.729242 0.455273 0.291991 0.068 Uiso 1 1 calc R U . . .
H44B H 0.838379 0.476541 0.279759 0.068 Uiso 1 1 calc R U . . .
C45 C 0.7543(5) 0.46257(10) 0.1730(4) 0.0537(14) Uani 1 1 d . . . . .
H45 H 0.699430 0.479523 0.167575 0.064 Uiso 1 1 calc R U . . .
C46 C 0.8588(5) 0.46737(10) 0.1218(4) 0.0608(16) Uani 1 1 d . . . . .
H46A H 0.829580 0.469471 0.065401 0.073 Uiso 1 1 calc R U . . .
H46B H 0.901754 0.485243 0.138611 0.073 Uiso 1 1 calc R U . . .
C47 C 0.7333(4) 0.32082(10) -0.0282(3) 0.0390(11) Uani 1 1 d . . . . .
C48 C 0.6444(5) 0.30109(15) -0.0713(3) 0.0657(18) Uani 1 1 d . . . . .
H48A H 0.607466 0.288801 -0.032784 0.099 Uiso 1 1 calc R U . . .
H48B H 0.684593 0.288939 -0.108488 0.099 Uiso 1 1 calc R U . . .
H48C H 0.583198 0.312679 -0.100578 0.099 Uiso 1 1 calc R U . . .
C49 C 0.7957(9) 0.33854(15) -0.0879(5) 0.114(3) Uani 1 1 d . . . . .
H49A H 0.737655 0.350672 -0.118398 0.170 Uiso 1 1 calc R U . . .
H49B H 0.834072 0.325578 -0.124105 0.170 Uiso 1 1 calc R U . . .
H49C H 0.855778 0.350840 -0.059971 0.170 Uiso 1 1 calc R U . . .
C50 C 0.8262(5) 0.30192(14) 0.0162(4) 0.075(2) Uani 1 1 d . . . . .
H50A H 0.884694 0.314197 0.045860 0.112 Uiso 1 1 calc R U . . .
H50B H 0.866184 0.290065 -0.021783 0.112 Uiso 1 1 calc R U . . .
H50C H 0.787728 0.289333 0.053249 0.112 Uiso 1 1 calc R U . . .
C51 C 0.3811(4) 0.34924(9) 0.1272(3) 0.0298(9) Uani 1 1 d . . . . .
C52 C 0.3595(4) 0.33754(9) 0.2099(3) 0.0304(9) Uani 1 1 d . . . . .
H52A H 0.395571 0.318099 0.216303 0.036 Uiso 1 1 calc R U . . .
H52B H 0.398950 0.350352 0.250677 0.036 Uiso 1 1 calc R U . . .
C53 C 0.3192(4) 0.37885(9) 0.1155(3) 0.0326(10) Uani 1 1 d . . . . .
H53A H 0.356990 0.392959 0.153504 0.039 Uiso 1 1 calc R U . . .
H53B H 0.329044 0.385969 0.061105 0.039 Uiso 1 1 calc R U . . .
C54 C 0.3177(4) 0.32816(10) 0.0675(3) 0.0367(11) Uani 1 1 d . . . . .
H54A H 0.354252 0.308781 0.074163 0.044 Uiso 1 1 calc R U . . .
H54B H 0.328570 0.334812 0.012835 0.044 Uiso 1 1 calc R U . . .
C55 C 0.2274(4) 0.33560(9) 0.2228(3) 0.0326(10) Uani 1 1 d . . . . .
H55 H 0.217183 0.328404 0.277694 0.039 Uiso 1 1 calc R U . . .
C56 C 0.1716(4) 0.36595(9) 0.2124(3) 0.0336(10) Uani 1 1 d . . . . .
H56A H 0.086297 0.365099 0.221747 0.040 Uiso 1 1 calc R U . . .
H56B H 0.211018 0.379489 0.251308 0.040 Uiso 1 1 calc R U . . .
C57 C 0.1867(4) 0.37652(9) 0.1284(3) 0.0331(10) Uani 1 1 d . . . . .
H57 H 0.149333 0.396014 0.121144 0.040 Uiso 1 1 calc R U . . .
C58 C 0.1272(4) 0.35566(10) 0.0680(3) 0.0389(11) Uani 1 1 d . . . . .
H58A H 0.041266 0.354419 0.075508 0.047 Uiso 1 1 calc R U . . .
H58B H 0.136671 0.362724 0.013513 0.047 Uiso 1 1 calc R U . . .
C59 C 0.1839(4) 0.32595(10) 0.0792(3) 0.0362(10) Uani 1 1 d . . . . .
H59 H 0.145696 0.312191 0.039427 0.043 Uiso 1 1 calc R U . . .
C60 C 0.1673(4) 0.31504(9) 0.1628(3) 0.0357(10) Uani 1 1 d . . . . .
H60A H 0.081690 0.313750 0.171056 0.043 Uiso 1 1 calc R U . . .
H60B H 0.202223 0.295500 0.169862 0.043 Uiso 1 1 calc R U . . .
Na1 Na 0.70395(17) 0.45182(5) 0.76214(13) 0.0541(5) Uani 1 1 d D . . . .
O5 O 0.7103(3) 0.40696(8) 0.6997(2) 0.0613(10) Uani 1 1 d D . . . .
C69A C 0.6285(14) 0.3941(3) 0.6376(10) 0.087(4) Uani 0.494(10) 1 d D U P A 1
H69A H 0.545541 0.399025 0.647177 0.104 Uiso 0.494(10) 1 calc R U P A 1
H69B H 0.645623 0.401729 0.584866 0.104 Uiso 0.494(10) 1 calc R U P A 1
C69 C 0.7939(9) 0.3839(2) 0.7193(8) 0.064(4) Uani 0.506(10) 1 d D U P A 1
H69C H 0.818808 0.384237 0.776712 0.077 Uiso 0.506(10) 1 calc R U P A 1
H69D H 0.865256 0.386218 0.689248 0.077 Uiso 0.506(10) 1 calc R U P A 1
C70 C 0.7334(17) 0.3562(3) 0.6977(12) 0.124(6) Uani 0.506(10) 1 d D U P A 1
H70A H 0.788545 0.342236 0.675452 0.149 Uiso 0.506(10) 1 calc R U P A 1
H70B H 0.698842 0.347328 0.744161 0.149 Uiso 0.506(10) 1 calc R U P A 1
C71 C 0.6440(7) 0.36506(19) 0.6398(6) 0.120(3) Uani 0.494(10) 1 d D U P A 1
H71A H 0.664945 0.358354 0.587000 0.144 Uiso 0.494(10) 1 calc R U P A 1
H71B H 0.568132 0.355763 0.651050 0.144 Uiso 0.494(10) 1 calc R U P A 1
C70A C 0.6440(7) 0.36506(19) 0.6398(6) 0.120(3) Uani 0.506(10) 1 d D U P A 2
H70C H 0.639320 0.345523 0.663231 0.144 Uiso 0.506(10) 1 calc R U P A 2
H70D H 0.589794 0.366042 0.591065 0.144 Uiso 0.506(10) 1 calc R U P A 2
C71A C 0.7636(12) 0.3720(3) 0.6231(11) 0.097(5) Uani 0.494(10) 1 d D U P A 2
H71C H 0.769645 0.372438 0.564980 0.116 Uiso 0.494(10) 1 calc R U P A 2
H71D H 0.818059 0.356805 0.645645 0.116 Uiso 0.494(10) 1 calc R U P A 2
C72A C 0.7982(12) 0.3996(3) 0.6567(12) 0.098(5) Uani 0.494(10) 1 d D U P A 2
H72A H 0.873525 0.397934 0.690253 0.118 Uiso 0.494(10) 1 calc R U P A 2
H72B H 0.808357 0.413947 0.614380 0.118 Uiso 0.494(10) 1 calc R U P A 2
C72 C 0.6146(11) 0.3876(3) 0.6974(11) 0.083(4) Uani 0.506(10) 1 d D U P A 2
H72C H 0.539594 0.397476 0.679629 0.099 Uiso 0.506(10) 1 calc R U P A 2
H72D H 0.606336 0.379055 0.750457 0.099 Uiso 0.506(10) 1 calc R U P A 2
O8 O 0.6943(3) 0.49100(9) 0.8501(3) 0.0721(12) Uani 1 1 d D . . . .
C83 C 0.7129(7) 0.53612(18) 0.9071(5) 0.111(3) Uani 1 1 d D U . . .
H83A H 0.670384 0.548657 0.866946 0.133 Uiso 0.497(14) 1 calc R U P B 1
H83B H 0.769946 0.548096 0.940150 0.133 Uiso 0.497(14) 1 calc R U P B 1
H83C H 0.727616 0.554976 0.881960 0.133 Uiso 0.503(14) 1 calc R U P B 2
H83D H 0.738408 0.537274 0.964394 0.133 Uiso 0.503(14) 1 calc R U P B 2
C84 C 0.7739(6) 0.51304(18) 0.8691(5) 0.097(3) Uani 1 1 d D U . . .
H84A H 0.807335 0.520344 0.820444 0.117 Uiso 1 1 calc R U . . .
H84B H 0.839985 0.505724 0.905417 0.117 Uiso 1 1 calc R U . . .
C81 C 0.6060(11) 0.4949(2) 0.9088(9) 0.067(4) Uani 0.497(14) 1 d D U P B 1
H81A H 0.608421 0.477974 0.944923 0.080 Uiso 0.497(14) 1 calc R U P B 1
H81B H 0.525762 0.495827 0.881192 0.080 Uiso 0.497(14) 1 calc R U P B 1
C82 C 0.6289(16) 0.5219(3) 0.9567(11) 0.094(5) Uani 0.497(14) 1 d D U P B 1
H82A H 0.555802 0.533459 0.960431 0.113 Uiso 0.497(14) 1 calc R U P B 1
H82B H 0.664981 0.517692 1.010614 0.113 Uiso 0.497(14) 1 calc R U P B 1
C81A C 0.5786(9) 0.5038(3) 0.8438(13) 0.097(6) Uani 0.503(14) 1 d D U P B 2
H81C H 0.555962 0.509805 0.788556 0.117 Uiso 0.503(14) 1 calc R U P B 2
H81D H 0.518513 0.490019 0.861090 0.117 Uiso 0.503(14) 1 calc R U P B 2
C82A C 0.5891(9) 0.5280(3) 0.8950(11) 0.077(4) Uani 0.503(14) 1 d D U P B 2
H82C H 0.557740 0.523141 0.946597 0.093 Uiso 0.503(14) 1 calc R U P B 2
H82D H 0.542303 0.544315 0.871314 0.093 Uiso 0.503(14) 1 calc R U P B 2
O10 O 0.2095(8) 0.37083(14) -0.1866(5) 0.164(3) Uani 1 1 d D . . . .
C89 C 0.0937(9) 0.3589(2) -0.1765(6) 0.140(4) Uani 1 1 d D . . . .
H89A H 0.041261 0.361326 -0.225716 0.168 Uiso 1 1 calc R U . . .
H89B H 0.056795 0.368739 -0.132505 0.168 Uiso 1 1 calc R U . . .
C90 C 0.1119(8) 0.3277(2) -0.1582(5) 0.115(3) Uani 1 1 d D . . . .
H90A H 0.042018 0.316070 -0.177318 0.138 Uiso 1 1 calc R U . . .
H90B H 0.128805 0.324472 -0.100549 0.138 Uiso 1 1 calc R U . . .
C91 C 0.2184(6) 0.32065(16) -0.2036(5) 0.085(2) Uani 1 1 d D . . . .
H91A H 0.260782 0.303387 -0.181530 0.102 Uiso 1 1 calc R U . . .
H91B H 0.195431 0.317447 -0.260605 0.102 Uiso 1 1 calc R U . . .
C92 C 0.2907(7) 0.34687(16) -0.1912(6) 0.109(3) Uani 1 1 d D . . . .
H92A H 0.342348 0.345316 -0.141472 0.130 Uiso 1 1 calc R U . . .
H92B H 0.341430 0.349667 -0.235927 0.130 Uiso 1 1 calc R U . . .
O11 O 0.2416(4) 0.26825(10) -0.0575(3) 0.0811(13) Uani 1 1 d D U . . .
C93 C 0.3384(5) 0.25437(12) -0.0898(3) 0.0543(14) Uani 1 1 d D U . . .
H93A H 0.402001 0.250483 -0.047687 0.065 Uiso 1 1 calc R U . . .
H93B H 0.371047 0.266757 -0.130697 0.065 Uiso 1 1 calc R U . . .
C94 C 0.2934(4) 0.22680(11) -0.1258(3) 0.0500(13) Uani 1 1 d D U . . .
H94A H 0.345891 0.210385 -0.109594 0.060 Uiso 0.59(2) 1 calc R U P C 1
H94B H 0.284861 0.227995 -0.184423 0.060 Uiso 0.59(2) 1 calc R U P C 1
H94C H 0.323836 0.223991 -0.178672 0.060 Uiso 0.41(2) 1 calc R U P C 2
H94D H 0.318811 0.210236 -0.091528 0.060 Uiso 0.41(2) 1 calc R U P C 2
C95 C 0.1737(9) 0.2242(2) -0.0913(11) 0.059(4) Uani 0.59(2) 1 d D U P C 1
H95A H 0.118681 0.211880 -0.124834 0.071 Uiso 0.59(2) 1 calc R U P C 1
H95B H 0.181627 0.216278 -0.036659 0.071 Uiso 0.59(2) 1 calc R U P C 1
C96 C 0.1333(9) 0.2553(3) -0.0920(12) 0.077(5) Uani 0.59(2) 1 d D U P C 1
H96A H 0.112306 0.262429 -0.146562 0.092 Uiso 0.59(2) 1 calc R U P C 1
H96B H 0.065872 0.258386 -0.058831 0.092 Uiso 0.59(2) 1 calc R U P C 1
O3 O 0.6142(11) 0.4214(3) 0.8550(8) 0.068(3) Uani 0.397(6) 1 d D . P D 2
C61 C 0.5387(14) 0.3963(3) 0.8469(9) 0.078(5) Uani 0.397(6) 1 d D . P D 2
H61A H 0.587621 0.378491 0.850311 0.093 Uiso 0.397(6) 1 calc R U P D 2
H61B H 0.492886 0.396518 0.794659 0.093 Uiso 0.397(6) 1 calc R U P D 2
C62 C 0.4586(18) 0.3965(4) 0.9100(11) 0.074(6) Uani 0.397(6) 1 d D . P D 2
H62A H 0.469441 0.378970 0.943204 0.089 Uiso 0.397(6) 1 calc R U P D 2
H62B H 0.375141 0.397393 0.887792 0.089 Uiso 0.397(6) 1 calc R U P D 2
C63 C 0.4901(13) 0.4230(4) 0.9576(10) 0.070(4) Uani 0.397(6) 1 d D . P D 2
H63A H 0.435932 0.439180 0.942350 0.084 Uiso 0.397(6) 1 calc R U P D 2
H63B H 0.487946 0.419211 1.015160 0.084 Uiso 0.397(6) 1 calc R U P D 2
C64 C 0.6123(13) 0.4290(4) 0.9362(9) 0.077(5) Uani 0.397(6) 1 d D . P D 2
H64A H 0.631792 0.449710 0.944196 0.092 Uiso 0.397(6) 1 calc R U P D 2
H64B H 0.670407 0.417308 0.969200 0.092 Uiso 0.397(6) 1 calc R U P D 2
O4 O 0.5400(7) 0.46984(17) 0.6819(5) 0.056(2) Uani 0.603(6) 1 d D U P D 1
C65 C 0.5100(14) 0.4580(3) 0.6060(7) 0.101(4) Uani 0.603(6) 1 d D U P D 1
H65A H 0.447841 0.443097 0.609301 0.121 Uiso 0.603(6) 1 calc R U P D 1
H65B H 0.580591 0.448854 0.585245 0.121 Uiso 0.603(6) 1 calc R U P D 1
C66 C 0.4666(11) 0.4814(3) 0.5530(6) 0.092(4) Uani 0.603(6) 1 d D U P D 1
H66A H 0.419675 0.474006 0.505395 0.111 Uiso 0.603(6) 1 calc R U P D 1
H66B H 0.531831 0.493780 0.536500 0.111 Uiso 0.603(6) 1 calc R U P D 1
C67 C 0.3899(14) 0.4969(4) 0.6091(8) 0.102(5) Uani 0.603(6) 1 d D U P D 1
H67A H 0.374249 0.517079 0.592053 0.122 Uiso 0.603(6) 1 calc R U P D 1
H67B H 0.313442 0.486759 0.613174 0.122 Uiso 0.603(6) 1 calc R U P D 1
C68 C 0.4630(10) 0.4957(2) 0.6839(6) 0.076(3) Uani 0.603(6) 1 d D U P D 1
H68A H 0.412014 0.494447 0.729018 0.091 Uiso 0.603(6) 1 calc R U P D 1
H68B H 0.512082 0.513416 0.690561 0.091 Uiso 0.603(6) 1 calc R U P D 1
O6 O 0.8006(7) 0.47135(13) 0.6540(4) 0.0576(18) Uani 0.658(7) 1 d D U P D 1
C73 C 0.8413(14) 0.5004(2) 0.6497(8) 0.084(4) Uani 0.658(7) 1 d D U P D 1
H73A H 0.912421 0.503419 0.686631 0.101 Uiso 0.658(7) 1 calc R U P D 1
H73B H 0.778739 0.514064 0.663570 0.101 Uiso 0.658(7) 1 calc R U P D 1
C74 C 0.8697(19) 0.5046(2) 0.5686(9) 0.132(5) Uani 0.658(7) 1 d D U P D 1
H74A H 0.945891 0.514999 0.566817 0.158 Uiso 0.658(7) 1 calc R U P D 1
H74B H 0.806744 0.515920 0.538957 0.158 Uiso 0.658(7) 1 calc R U P D 1
C75 C 0.8784(14) 0.4753(2) 0.5336(8) 0.107(4) Uani 0.658(7) 1 d D U P D 1
H75A H 0.845262 0.475167 0.477723 0.128 Uiso 0.658(7) 1 calc R U P D 1
H75B H 0.962059 0.468843 0.535564 0.128 Uiso 0.658(7) 1 calc R U P D 1
C76 C 0.8109(10) 0.45702(18) 0.5810(5) 0.071(3) Uani 0.658(7) 1 d D U P D 1
H76A H 0.731410 0.453461 0.554191 0.085 Uiso 0.658(7) 1 calc R U P D 1
H76B H 0.851471 0.438211 0.590012 0.085 Uiso 0.658(7) 1 calc R U P D 1
O7 O 0.9040(5) 0.44396(15) 0.8158(4) 0.0551(17) Uani 0.707(7) 1 d D U P D 1
C77 C 0.9324(7) 0.4348(2) 0.8943(4) 0.056(2) Uani 0.707(7) 1 d D U P D 1
H77A H 0.922254 0.413661 0.898392 0.067 Uiso 0.707(7) 1 calc R U P D 1
H77B H 0.879403 0.444314 0.930517 0.067 Uiso 0.707(7) 1 calc R U P D 1
C78 C 1.0575(9) 0.4429(3) 0.9162(6) 0.075(3) Uani 0.707(7) 1 d D U P D 1
H78A H 1.097516 0.427987 0.950768 0.090 Uiso 0.707(7) 1 calc R U P D 1
H78B H 1.062428 0.461709 0.944084 0.090 Uiso 0.707(7) 1 calc R U P D 1
C79 C 1.1119(7) 0.4446(2) 0.8375(6) 0.068(2) Uani 0.707(7) 1 d D U P D 1
H79A H 1.161189 0.462246 0.834600 0.082 Uiso 0.707(7) 1 calc R U P D 1
H79B H 1.161878 0.427495 0.829174 0.082 Uiso 0.707(7) 1 calc R U P D 1
C80 C 1.0123(7) 0.4456(3) 0.7796(5) 0.109(4) Uani 0.707(7) 1 d D U P D 1
H80A H 1.014762 0.463855 0.749062 0.130 Uiso 0.707(7) 1 calc R U P D 1
H80B H 1.017549 0.429349 0.742018 0.130 Uiso 0.707(7) 1 calc R U P D 1
O9 O -0.0469(8) 0.30621(18) 0.6363(7) 0.093(3) Uani 0.570(10) 1 d D U P E 1
C85 C 0.0454(13) 0.2879(3) 0.6137(13) 0.110(5) Uani 0.570(10) 1 d D U P E 1
H85A H 0.122112 0.293752 0.641093 0.133 Uiso 0.570(10) 1 calc R U P E 1
H85B H 0.052150 0.289029 0.555680 0.133 Uiso 0.570(10) 1 calc R U P E 1
C86 C 0.0147(14) 0.2589(3) 0.6363(18) 0.138(6) Uani 0.570(10) 1 d D U P E 1
H86A H 0.053908 0.253670 0.688737 0.165 Uiso 0.570(10) 1 calc R U P E 1
H86B H 0.036227 0.244604 0.596314 0.165 Uiso 0.570(10) 1 calc R U P E 1
C87 C -0.1180(13) 0.2612(3) 0.6395(13) 0.124(5) Uani 0.570(10) 1 d D U P E 1
H87A H -0.158540 0.259387 0.585729 0.149 Uiso 0.570(10) 1 calc R U P E 1
H87B H -0.147931 0.245915 0.673900 0.149 Uiso 0.570(10) 1 calc R U P E 1
C88 C -0.1371(10) 0.2899(3) 0.6727(8) 0.080(4) Uani 0.570(10) 1 d D U P E 1
H88A H -0.217614 0.297313 0.656993 0.096 Uiso 0.570(10) 1 calc R U P E 1
H88B H -0.124129 0.289954 0.731344 0.096 Uiso 0.570(10) 1 calc R U P E 1
O3A O 0.5614(6) 0.43165(17) 0.8414(5) 0.058(2) Uani 0.603(6) 1 d D . P D 1
C61A C 0.6090(9) 0.4129(3) 0.9045(7) 0.063(3) Uani 0.603(6) 1 d D . P D 1
H61C H 0.651139 0.424282 0.947491 0.076 Uiso 0.603(6) 1 calc R U P D 1
H61D H 0.664896 0.398721 0.884201 0.076 Uiso 0.603(6) 1 calc R U P D 1
C62A C 0.5068(11) 0.3983(4) 0.9334(11) 0.093(6) Uani 0.603(6) 1 d D . P D 1
H62C H 0.512512 0.397880 0.992178 0.111 Uiso 0.603(6) 1 calc R U P D 1
H62D H 0.501482 0.378203 0.913425 0.111 Uiso 0.603(6) 1 calc R U P D 1
C63A C 0.4013(10) 0.4154(3) 0.9025(9) 0.102(5) Uani 0.603(6) 1 d D . P D 1
H63C H 0.331961 0.402598 0.891041 0.122 Uiso 0.603(6) 1 calc R U P D 1
H63D H 0.380734 0.430118 0.941761 0.122 Uiso 0.603(6) 1 calc R U P D 1
C64A C 0.4355(7) 0.4292(2) 0.8299(6) 0.070(3) Uani 0.603(6) 1 d D . P D 1
H64C H 0.412177 0.417141 0.782873 0.084 Uiso 0.603(6) 1 calc R U P D 1
H64D H 0.398074 0.448448 0.822863 0.084 Uiso 0.603(6) 1 calc R U P D 1
O4A O 0.5162(9) 0.4580(3) 0.6939(9) 0.067(3) Uani 0.397(6) 1 d D U P D 2
C65A C 0.3985(10) 0.4490(3) 0.7090(11) 0.074(4) Uani 0.397(6) 1 d D U P D 2
H65C H 0.393710 0.444552 0.765978 0.089 Uiso 0.397(6) 1 calc R U P D 2
H65D H 0.375627 0.431516 0.677601 0.089 Uiso 0.397(6) 1 calc R U P D 2
C66A C 0.3201(12) 0.4734(3) 0.6850(10) 0.069(4) Uani 0.397(6) 1 d D U P D 2
H66C H 0.240313 0.466499 0.665432 0.083 Uiso 0.397(6) 1 calc R U P D 2
H66D H 0.312132 0.486845 0.729847 0.083 Uiso 0.397(6) 1 calc R U P D 2
C67A C 0.3805(16) 0.4875(5) 0.6210(15) 0.090(6) Uani 0.397(6) 1 d D U P D 2
H67C H 0.343327 0.481682 0.568424 0.108 Uiso 0.397(6) 1 calc R U P D 2
H67D H 0.375975 0.508736 0.625718 0.108 Uiso 0.397(6) 1 calc R U P D 2
C68A C 0.5031(15) 0.4779(5) 0.6299(12) 0.095(5) Uani 0.397(6) 1 d D U P D 2
H68C H 0.524846 0.468510 0.580329 0.114 Uiso 0.397(6) 1 calc R U P D 2
H68D H 0.556181 0.494685 0.640633 0.114 Uiso 0.397(6) 1 calc R U P D 2
O6A O 0.8355(10) 0.4803(3) 0.6943(9) 0.059(3) Uani 0.342(7) 1 d D U P D 2
C73A C 0.798(2) 0.5021(5) 0.6372(13) 0.072(6) Uani 0.342(7) 1 d D U P D 2
H73C H 0.827784 0.521399 0.654734 0.086 Uiso 0.342(7) 1 calc R U P D 2
H73D H 0.710705 0.502811 0.628927 0.086 Uiso 0.342(7) 1 calc R U P D 2
C74A C 0.851(2) 0.4932(6) 0.5640(11) 0.091(5) Uani 0.342(7) 1 d D U P D 2
H74C H 0.856072 0.509294 0.525920 0.110 Uiso 0.342(7) 1 calc R U P D 2
H74D H 0.808708 0.476652 0.537793 0.110 Uiso 0.342(7) 1 calc R U P D 2
C75A C 0.9714(17) 0.4846(6) 0.6010(11) 0.100(6) Uani 0.342(7) 1 d D U P D 2
H75C H 1.007085 0.469597 0.568528 0.121 Uiso 0.342(7) 1 calc R U P D 2
H75D H 1.024981 0.501571 0.604570 0.121 Uiso 0.342(7) 1 calc R U P D 2
C76A C 0.9546(12) 0.4735(4) 0.6801(9) 0.061(4) Uani 0.342(7) 1 d D U P D 2
H76C H 0.967403 0.452317 0.682101 0.074 Uiso 0.342(7) 1 calc R U P D 2
H76D H 1.010509 0.482773 0.720175 0.074 Uiso 0.342(7) 1 calc R U P D 2
O7A O 0.8743(10) 0.4388(3) 0.8513(10) 0.057(4) Uani 0.293(7) 1 d D U P D 2
C77A C 0.9290(15) 0.4111(3) 0.8604(13) 0.068(5) Uani 0.293(7) 1 d D U P D 2
H77C H 0.939361 0.402439 0.807810 0.082 Uiso 0.293(7) 1 calc R U P D 2
H77D H 0.879148 0.398027 0.890226 0.082 Uiso 0.293(7) 1 calc R U P D 2
C78A C 1.0449(17) 0.4155(5) 0.9042(17) 0.096(6) Uani 0.293(7) 1 d D U P D 2
H78C H 1.105216 0.402456 0.884023 0.116 Uiso 0.293(7) 1 calc R U P D 2
H78D H 1.039720 0.411712 0.961573 0.116 Uiso 0.293(7) 1 calc R U P D 2
C79A C 1.0757(15) 0.4462(5) 0.890(2) 0.078(6) Uani 0.293(7) 1 d D U P D 2
H79C H 1.128811 0.454091 0.934540 0.094 Uiso 0.293(7) 1 calc R U P D 2
H79D H 1.112959 0.448801 0.839735 0.094 Uiso 0.293(7) 1 calc R U P D 2
C80A C 0.9573(14) 0.4593(4) 0.8880(12) 0.064(5) Uani 0.293(7) 1 d D U P D 2
H80C H 0.936092 0.463921 0.942362 0.077 Uiso 0.293(7) 1 calc R U P D 2
H80D H 0.955893 0.477468 0.856777 0.077 Uiso 0.293(7) 1 calc R U P D 2
O9A O -0.0284(18) 0.2567(3) 0.6756(10) 0.131(5) Uani 0.430(10) 1 d D U P E 2
C85A C -0.014(2) 0.2718(4) 0.6007(10) 0.112(5) Uani 0.430(10) 1 d D U P E 2
H85C H 0.041256 0.261726 0.567251 0.134 Uiso 0.430(10) 1 calc R U P E 2
H85D H -0.090721 0.275338 0.569931 0.134 Uiso 0.430(10) 1 calc R U P E 2
C86A C 0.037(3) 0.2980(5) 0.6369(18) 0.150(7) Uani 0.430(10) 1 d D U P E 2
H86C H 0.038630 0.313597 0.597032 0.180 Uiso 0.430(10) 1 calc R U P E 2
H86D H 0.118587 0.294337 0.659661 0.180 Uiso 0.430(10) 1 calc R U P E 2
C87A C -0.042(2) 0.3061(4) 0.7011(16) 0.135(7) Uani 0.430(10) 1 d D U P E 2
H87C H 0.002616 0.316079 0.745700 0.162 Uiso 0.430(10) 1 calc R U P E 2
H87D H -0.108881 0.318553 0.680384 0.162 Uiso 0.430(10) 1 calc R U P E 2
C88A C -0.083(2) 0.2779(4) 0.7242(14) 0.130(6) Uani 0.430(10) 1 d D U P E 2
H88C H -0.060125 0.274294 0.781027 0.156 Uiso 0.430(10) 1 calc R U P E 2
H88D H -0.170561 0.276674 0.715740 0.156 Uiso 0.430(10) 1 calc R U P E 2
C96A C 0.1423(13) 0.2480(5) -0.0613(14) 0.075(6) Uani 0.41(2) 1 d D U P C 2
H96C H 0.065600 0.258302 -0.069632 0.090 Uiso 0.41(2) 1 calc R U P C 2
H96D H 0.142313 0.236339 -0.012212 0.090 Uiso 0.41(2) 1 calc R U P C 2
C95A C 0.1650(10) 0.2292(4) -0.1326(14) 0.059(5) Uani 0.41(2) 1 d D U P C 2
H95C H 0.126913 0.209983 -0.129051 0.071 Uiso 0.41(2) 1 calc R U P C 2
H95D H 0.136219 0.238551 -0.183097 0.071 Uiso 0.41(2) 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 Cl1 2.5374(16) . ?
Y1 Cl2 2.5373(14) . ?
Y1 O1 2.063(3) . ?
Y1 O2 2.076(3) . ?
O1 C1 1.345(5) . ?
O2 C31 1.347(5) . ?
C1 C2 1.415(6) . ?
C1 C6 1.434(6) . ?
C2 C3 1.399(6) . ?
C2 C7 1.546(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.375(6) . ?
C4 C5 1.388(6) . ?
C4 C17 1.529(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.382(6) . ?
C6 C21 1.540(6) . ?
C7 C8 1.550(6) . ?
C7 C9 1.540(6) . ?
C7 C10 1.534(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C11 1.538(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C13 1.538(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C15 1.534(6) . ?
C11 H11 1.0000 . ?
C11 C12 1.519(7) . ?
C11 C16 1.532(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.521(7) . ?
C13 H13 1.0000 . ?
C13 C14 1.525(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.522(6) . ?
C15 H15 1.0000 . ?
C15 C16 1.518(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.525(7) . ?
C17 C19 1.537(6) . ?
C17 C20 1.512(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.539(6) . ?
C21 C23 1.541(6) . ?
C21 C24 1.541(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C25 1.534(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C27 1.532(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C29 1.539(7) . ?
C25 H25 1.0000 . ?
C25 C26 1.504(6) . ?
C25 C30 1.528(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.528(7) . ?
C27 H27 1.0000 . ?
C27 C28 1.529(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.507(7) . ?
C29 H29 1.0000 . ?
C29 C30 1.524(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.421(6) . ?
C31 C36 1.413(6) . ?
C32 C33 1.390(6) . ?
C32 C37 1.548(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.378(6) . ?
C34 C35 1.396(6) . ?
C34 C47 1.529(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.399(6) . ?
C36 C51 1.546(6) . ?
C37 C38 1.553(6) . ?
C37 C39 1.531(7) . ?
C37 C40 1.541(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C41 1.536(7) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C43 1.538(6) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C45 1.539(7) . ?
C41 H41 1.0000 . ?
C41 C42 1.520(8) . ?
C41 C46 1.522(8) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.537(7) . ?
C43 H43 1.0000 . ?
C43 C44 1.524(7) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.524(8) . ?
C45 H45 1.0000 . ?
C45 C46 1.531(7) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.505(7) . ?
C47 C49 1.515(7) . ?
C47 C50 1.521(8) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.534(6) . ?
C51 C53 1.544(6) . ?
C51 C54 1.540(6) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C55 1.528(6) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C57 1.533(6) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C59 1.544(6) . ?
C55 H55 1.0000 . ?
C55 C56 1.544(6) . ?
C55 C60 1.514(6) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.522(6) . ?
C57 H57 1.0000 . ?
C57 C58 1.524(7) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.523(6) . ?
C59 H59 1.0000 . ?
C59 C60 1.525(6) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
Na1 O5 2.332(4) . ?
Na1 O8 2.351(5) . ?
Na1 O3 2.388(9) . ?
Na1 O4 2.365(7) . ?
Na1 O6 2.377(6) . ?
Na1 O7 2.401(6) . ?
Na1 O3A 2.362(6) . ?
Na1 O4A 2.357(10) . ?
Na1 O6A 2.348(9) . ?
Na1 O7A 2.430(10) . ?
O5 C69A 1.471(11) . ?
O5 C69 1.447(10) . ?
O5 C72A 1.319(11) . ?
O5 C72 1.403(10) . ?
C69A H69A 0.9900 . ?
C69A H69B 0.9900 . ?
C69A C71 1.356(12) . ?
C69 H69C 0.9900 . ?
C69 H69D 0.9900 . ?
C69 C70 1.487(14) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.415(13) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C70A H70C 0.9900 . ?
C70A H70D 0.9900 . ?
C70A C71A 1.438(12) . ?
C70A C72 1.481(12) . ?
C71A H71C 0.9900 . ?
C71A H71D 0.9900 . ?
C71A C72A 1.439(13) . ?
C72A H72A 0.9900 . ?
C72A H72B 0.9900 . ?
C72 H72C 0.9900 . ?
C72 H72D 0.9900 . ?
O8 C84 1.382(7) . ?
O8 C81 1.470(10) . ?
O8 C81A 1.432(11) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 H83C 0.9900 . ?
C83 H83D 0.9900 . ?
C83 C84 1.447(9) . ?
C83 C82 1.467(12) . ?
C83 C82A 1.450(11) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.502(14) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C81A H81C 0.9900 . ?
C81A H81D 0.9900 . ?
C81A C82A 1.415(13) . ?
C82A H82C 0.9900 . ?
C82A H82D 0.9900 . ?
O10 C89 1.443(10) . ?
O10 C92 1.445(8) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.488(10) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90 C91 1.510(9) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C92 1.469(9) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
O11 C93 1.413(6) . ?
O11 C96 1.446(11) . ?
O11 C96A 1.460(14) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C94 1.486(7) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C94 H94C 0.9900 . ?
C94 H94D 0.9900 . ?
C94 C95 1.517(10) . ?
C94 C95A 1.451(12) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C96 1.512(14) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
O3 C61 1.444(12) . ?
O3 C64 1.418(13) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.448(14) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.493(14) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.480(13) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
O4 C65 1.412(11) . ?
O4 C68 1.483(10) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.466(12) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.512(13) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.459(13) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
O6 C73 1.424(11) . ?
O6 C76 1.411(9) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.443(12) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.484(12) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.424(10) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
O7 C77 1.405(8) . ?
O7 C80 1.411(8) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.482(11) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C79 1.509(11) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.436(10) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
O9 C85 1.417(11) . ?
O9 C88 1.442(11) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.444(13) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C87 1.509(14) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.466(13) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
O3A C61A 1.447(10) . ?
O3A C64A 1.427(9) . ?
C61A H61C 0.9900 . ?
C61A H61D 0.9900 . ?
C61A C62A 1.453(12) . ?
C62A H62C 0.9900 . ?
C62A H62D 0.9900 . ?
C62A C63A 1.493(12) . ?
C63A H63C 0.9900 . ?
C63A H63D 0.9900 . ?
C63A C64A 1.460(11) . ?
C64A H64C 0.9900 . ?
C64A H64D 0.9900 . ?
O4A C65A 1.436(12) . ?
O4A C68A 1.419(13) . ?
C65A H65C 0.9900 . ?
C65A H65D 0.9900 . ?
C65A C66A 1.474(12) . ?
C66A H66C 0.9900 . ?
C66A H66D 0.9900 . ?
C66A C67A 1.473(15) . ?
C67A H67C 0.9900 . ?
C67A H67D 0.9900 . ?
C67A C68A 1.451(14) . ?
C68A H68C 0.9900 . ?
C68A H68D 0.9900 . ?
O6A C73A 1.438(13) . ?
O6A C76A 1.420(12) . ?
C73A H73C 0.9900 . ?
C73A H73D 0.9900 . ?
C73A C74A 1.473(15) . ?
C74A H74C 0.9900 . ?
C74A H74D 0.9900 . ?
C74A C75A 1.504(15) . ?
C75A H75C 0.9900 . ?
C75A H75D 0.9900 . ?
C75A C76A 1.457(13) . ?
C76A H76C 0.9900 . ?
C76A H76D 0.9900 . ?
O7A C77A 1.426(13) . ?
O7A C80A 1.442(13) . ?
C77A H77C 0.9900 . ?
C77A H77D 0.9900 . ?
C77A C78A 1.470(14) . ?
C78A H78C 0.9900 . ?
C78A H78D 0.9900 . ?
C78A C79A 1.487(15) . ?
C79A H79C 0.9900 . ?
C79A H79D 0.9900 . ?
C79A C80A 1.467(15) . ?
C80A H80C 0.9900 . ?
C80A H80D 0.9900 . ?
O9A C85A 1.465(13) . ?
O9A C88A 1.445(13) . ?
C85A H85C 0.9900 . ?
C85A H85D 0.9900 . ?
C85A C86A 1.456(15) . ?
C86A H86C 0.9900 . ?
C86A H86D 0.9900 . ?
C86A C87A 1.502(15) . ?
C87A H87C 0.9900 . ?
C87A H87D 0.9900 . ?
C87A C88A 1.451(14) . ?
C88A H88C 0.9900 . ?
C88A H88D 0.9900 . ?
C96A H96C 0.9900 . ?
C96A H96D 0.9900 . ?
C96A C95A 1.525(17) . ?
C95A H95C 0.9900 . ?
C95A H95D 0.9900 . ?

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
Cl1 Y1 Cl2 103.20(6) . . ?
O1 Y1 Cl1 102.07(10) . . ?
O1 Y1 Cl2 112.82(9) . . ?
O1 Y1 O2 120.52(11) . . ?
O2 Y1 Cl1 119.42(9) . . ?
O2 Y1 Cl2 97.79(9) . . ?
C1 O1 Y1 159.6(3) . . ?
C31 O2 Y1 161.1(3) . . ?
O1 C1 C2 121.6(4) . . ?
O1 C1 C6 118.9(4) . . ?
C2 C1 C6 119.5(4) . . ?
C1 C2 C7 128.0(4) . . ?
C3 C2 C1 117.8(4) . . ?
C3 C2 C7 114.2(4) . . ?
C2 C3 H3 117.8 . . ?
C4 C3 C2 124.3(4) . . ?
C4 C3 H3 117.8 . . ?
C3 C4 C5 116.2(4) . . ?
C3 C4 C17 123.2(4) . . ?
C5 C4 C17 120.5(4) . . ?
C4 C5 H5 117.9 . . ?
C6 C5 C4 124.2(4) . . ?
C6 C5 H5 117.9 . . ?
C1 C6 C21 122.5(4) . . ?
C5 C6 C1 118.0(4) . . ?
C5 C6 C21 119.6(4) . . ?
C2 C7 C8 109.2(4) . . ?
C9 C7 C2 108.6(3) . . ?
C9 C7 C8 108.6(3) . . ?
C10 C7 C2 117.3(3) . . ?
C10 C7 C8 106.0(3) . . ?
C10 C7 C9 106.9(4) . . ?
C7 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
C11 C8 C7 111.7(4) . . ?
C11 C8 H8A 109.3 . . ?
C11 C8 H8B 109.3 . . ?
C7 C9 H9A 109.3 . . ?
C7 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
C13 C9 C7 111.5(3) . . ?
C13 C9 H9A 109.3 . . ?
C13 C9 H9B 109.3 . . ?
C7 C10 H10A 109.2 . . ?
C7 C10 H10B 109.2 . . ?
C7 C10 C15 112.0(3) . . ?
H10A C10 H10B 107.9 . . ?
C15 C10 H10A 109.2 . . ?
C15 C10 H10B 109.2 . . ?
C8 C11 H11 109.5 . . ?
C12 C11 C8 109.4(4) . . ?
C12 C11 H11 109.5 . . ?
C12 C11 C16 109.8(4) . . ?
C16 C11 C8 109.0(4) . . ?
C16 C11 H11 109.5 . . ?
C11 C12 H12A 109.7 . . ?
C11 C12 H12B 109.7 . . ?
C11 C12 C13 110.0(4) . . ?
H12A C12 H12B 108.2 . . ?
C13 C12 H12A 109.7 . . ?
C13 C12 H12B 109.7 . . ?
C9 C13 H13 109.6 . . ?
C12 C13 C9 109.6(4) . . ?
C12 C13 H13 109.6 . . ?
C12 C13 C14 109.8(4) . . ?
C14 C13 C9 108.8(3) . . ?
C14 C13 H13 109.6 . . ?
C13 C14 H14A 109.9 . . ?
C13 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
C15 C14 C13 109.1(4) . . ?
C15 C14 H14A 109.9 . . ?
C15 C14 H14B 109.9 . . ?
C10 C15 H15 109.1 . . ?
C14 C15 C10 109.3(3) . . ?
C14 C15 H15 109.1 . . ?
C16 C15 C10 110.1(4) . . ?
C16 C15 C14 110.0(4) . . ?
C16 C15 H15 109.1 . . ?
C11 C16 H16A 110.0 . . ?
C11 C16 H16B 110.0 . . ?
C15 C16 C11 108.6(4) . . ?
C15 C16 H16A 110.0 . . ?
C15 C16 H16B 110.0 . . ?
H16A C16 H16B 108.3 . . ?
C4 C17 C19 110.5(4) . . ?
C18 C17 C4 111.9(4) . . ?
C18 C17 C19 106.8(4) . . ?
C20 C17 C4 109.5(4) . . ?
C20 C17 C18 108.4(4) . . ?
C20 C17 C19 109.6(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C6 C21 C23 111.4(4) . . ?
C6 C21 C24 111.3(4) . . ?
C22 C21 C6 111.3(4) . . ?
C22 C21 C23 109.2(4) . . ?
C22 C21 C24 107.0(4) . . ?
C23 C21 C24 106.5(4) . . ?
C21 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C25 C22 C21 111.0(4) . . ?
C25 C22 H22A 109.4 . . ?
C25 C22 H22B 109.4 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
C27 C23 C21 110.7(4) . . ?
C27 C23 H23A 109.5 . . ?
C27 C23 H23B 109.5 . . ?
C21 C24 H24A 109.3 . . ?
C21 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
C29 C24 C21 111.5(4) . . ?
C29 C24 H24A 109.3 . . ?
C29 C24 H24B 109.3 . . ?
C22 C25 H25 109.3 . . ?
C26 C25 C22 110.2(4) . . ?
C26 C25 H25 109.3 . . ?
C26 C25 C30 109.5(4) . . ?
C30 C25 C22 109.3(4) . . ?
C30 C25 H25 109.3 . . ?
C25 C26 H26A 109.8 . . ?
C25 C26 H26B 109.8 . . ?
C25 C26 C27 109.6(4) . . ?
H26A C26 H26B 108.2 . . ?
C27 C26 H26A 109.8 . . ?
C27 C26 H26B 109.8 . . ?
C23 C27 H27 109.2 . . ?
C26 C27 C23 110.1(4) . . ?
C26 C27 H27 109.2 . . ?
C26 C27 C28 109.6(4) . . ?
C28 C27 C23 109.4(4) . . ?
C28 C27 H27 109.2 . . ?
C27 C28 H28A 110.0 . . ?
C27 C28 H28B 110.0 . . ?
H28A C28 H28B 108.4 . . ?
C29 C28 C27 108.5(4) . . ?
C29 C28 H28A 110.0 . . ?
C29 C28 H28B 110.0 . . ?
C24 C29 H29 109.1 . . ?
C28 C29 C24 109.6(4) . . ?
C28 C29 H29 109.1 . . ?
C28 C29 C30 110.7(4) . . ?
C30 C29 C24 109.1(4) . . ?
C30 C29 H29 109.1 . . ?
C25 C30 H30A 109.9 . . ?
C25 C30 H30B 109.9 . . ?
C29 C30 C25 108.7(4) . . ?
C29 C30 H30A 109.9 . . ?
C29 C30 H30B 109.9 . . ?
H30A C30 H30B 108.3 . . ?
O2 C31 C32 119.9(4) . . ?
O2 C31 C36 120.4(4) . . ?
C36 C31 C32 119.7(4) . . ?
C31 C32 C37 121.4(4) . . ?
C33 C32 C31 117.8(4) . . ?
C33 C32 C37 120.7(4) . . ?
C32 C33 H33 118.0 . . ?
C34 C33 C32 123.9(4) . . ?
C34 C33 H33 118.0 . . ?
C33 C34 C35 116.6(4) . . ?
C33 C34 C47 121.1(4) . . ?
C35 C34 C47 122.3(4) . . ?
C34 C35 H35 118.5 . . ?
C34 C35 C36 123.0(4) . . ?
C36 C35 H35 118.5 . . ?
C31 C36 C51 122.4(4) . . ?
C35 C36 C31 118.0(4) . . ?
C35 C36 C51 119.4(4) . . ?
C32 C37 C38 111.1(4) . . ?
C39 C37 C32 113.3(3) . . ?
C39 C37 C38 106.4(4) . . ?
C39 C37 C40 109.7(4) . . ?
C40 C37 C32 109.4(4) . . ?
C40 C37 C38 106.7(4) . . ?
C37 C38 H38A 109.4 . . ?
C37 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
C41 C38 C37 111.1(4) . . ?
C41 C38 H38A 109.4 . . ?
C41 C38 H38B 109.4 . . ?
C37 C39 H39A 109.3 . . ?
C37 C39 H39B 109.3 . . ?
C37 C39 C43 111.4(4) . . ?
H39A C39 H39B 108.0 . . ?
C43 C39 H39A 109.3 . . ?
C43 C39 H39B 109.3 . . ?
C37 C40 H40A 109.4 . . ?
C37 C40 H40B 109.4 . . ?
H40A C40 H40B 108.0 . . ?
C45 C40 C37 111.3(4) . . ?
C45 C40 H40A 109.4 . . ?
C45 C40 H40B 109.4 . . ?
C38 C41 H41 108.9 . . ?
C42 C41 C38 110.1(4) . . ?
C42 C41 H41 108.9 . . ?
C42 C41 C46 110.1(4) . . ?
C46 C41 C38 109.8(5) . . ?
C46 C41 H41 108.9 . . ?
C41 C42 H42A 109.9 . . ?
C41 C42 H42B 109.9 . . ?
C41 C42 C43 108.9(5) . . ?
H42A C42 H42B 108.3 . . ?
C43 C42 H42A 109.9 . . ?
C43 C42 H42B 109.9 . . ?
C39 C43 H43 109.7 . . ?
C42 C43 C39 109.1(4) . . ?
C42 C43 H43 109.7 . . ?
C44 C43 C39 109.3(4) . . ?
C44 C43 C42 109.4(4) . . ?
C44 C43 H43 109.7 . . ?
C43 C44 H44A 109.6 . . ?
C43 C44 H44B 109.6 . . ?
H44A C44 H44B 108.2 . . ?
C45 C44 C43 110.1(4) . . ?
C45 C44 H44A 109.6 . . ?
C45 C44 H44B 109.6 . . ?
C40 C45 H45 109.5 . . ?
C44 C45 C40 108.5(4) . . ?
C44 C45 H45 109.5 . . ?
C44 C45 C46 110.8(5) . . ?
C46 C45 C40 109.1(4) . . ?
C46 C45 H45 109.5 . . ?
C41 C46 C45 108.5(4) . . ?
C41 C46 H46A 110.0 . . ?
C41 C46 H46B 110.0 . . ?
C45 C46 H46A 110.0 . . ?
C45 C46 H46B 110.0 . . ?
H46A C46 H46B 108.4 . . ?
C48 C47 C34 113.0(4) . . ?
C48 C47 C49 109.5(5) . . ?
C48 C47 C50 107.6(5) . . ?
C49 C47 C34 110.9(4) . . ?
C49 C47 C50 107.5(6) . . ?
C50 C47 C34 108.2(4) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C36 113.5(4) . . ?
C52 C51 C53 109.2(3) . . ?
C52 C51 C54 105.9(4) . . ?
C53 C51 C36 108.7(3) . . ?
C54 C51 C36 112.1(3) . . ?
C54 C51 C53 107.1(4) . . ?
C51 C52 H52A 109.2 . . ?
C51 C52 H52B 109.2 . . ?
H52A C52 H52B 107.9 . . ?
C55 C52 C51 112.0(4) . . ?
C55 C52 H52A 109.2 . . ?
C55 C52 H52B 109.2 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 108.0 . . ?
C57 C53 C51 110.9(3) . . ?
C57 C53 H53A 109.5 . . ?
C57 C53 H53B 109.5 . . ?
C51 C54 H54A 109.3 . . ?
C51 C54 H54B 109.3 . . ?
C51 C54 C59 111.8(4) . . ?
H54A C54 H54B 107.9 . . ?
C59 C54 H54A 109.3 . . ?
C59 C54 H54B 109.3 . . ?
C52 C55 H55 109.5 . . ?
C52 C55 C56 109.0(3) . . ?
C56 C55 H55 109.5 . . ?
C60 C55 C52 109.6(4) . . ?
C60 C55 H55 109.5 . . ?
C60 C55 C56 109.6(4) . . ?
C55 C56 H56A 109.9 . . ?
C55 C56 H56B 109.9 . . ?
H56A C56 H56B 108.3 . . ?
C57 C56 C55 109.0(3) . . ?
C57 C56 H56A 109.9 . . ?
C57 C56 H56B 109.9 . . ?
C53 C57 H57 109.1 . . ?
C56 C57 C53 109.5(4) . . ?
C56 C57 H57 109.1 . . ?
C56 C57 C58 110.2(4) . . ?
C58 C57 C53 109.7(4) . . ?
C58 C57 H57 109.1 . . ?
C57 C58 H58A 109.9 . . ?
C57 C58 H58B 109.9 . . ?
H58A C58 H58B 108.3 . . ?
C59 C58 C57 109.1(4) . . ?
C59 C58 H58A 109.9 . . ?
C59 C58 H58B 109.9 . . ?
C54 C59 H59 109.6 . . ?
C58 C59 C54 109.4(4) . . ?
C58 C59 H59 109.6 . . ?
C58 C59 C60 109.5(4) . . ?
C60 C59 C54 109.2(4) . . ?
C60 C59 H59 109.6 . . ?
C55 C60 C59 109.4(4) . . ?
C55 C60 H60A 109.8 . . ?
C55 C60 H60B 109.8 . . ?
C59 C60 H60A 109.8 . . ?
C59 C60 H60B 109.8 . . ?
H60A C60 H60B 108.2 . . ?
O5 Na1 O8 167.56(18) . . ?
O5 Na1 O3 78.6(3) . . ?
O5 Na1 O4 96.0(2) . . ?
O5 Na1 O6 87.7(2) . . ?
O5 Na1 O7 88.6(2) . . ?
O5 Na1 O3A 87.1(2) . . ?
O5 Na1 O4A 86.8(4) . . ?
O5 Na1 O6A 103.7(4) . . ?
O5 Na1 O7A 90.6(4) . . ?
O8 Na1 O3 89.9(3) . . ?
O8 Na1 O4 91.1(3) . . ?
O8 Na1 O6 103.8(2) . . ?
O8 Na1 O7 88.0(2) . . ?
O8 Na1 O3A 83.2(2) . . ?
O8 Na1 O4A 97.6(4) . . ?
O8 Na1 O7A 82.6(4) . . ?
O3 Na1 O7A 78.6(5) . . ?
O4 Na1 O6 79.1(3) . . ?
O4 Na1 O7 161.1(3) . . ?
O6 Na1 O7 82.8(3) . . ?
O3A Na1 O4 85.8(3) . . ?
O3A Na1 O6 163.4(3) . . ?
O3A Na1 O7 112.9(3) . . ?
O4A Na1 O3 89.0(5) . . ?
O4A Na1 O7A 167.6(5) . . ?
O6A Na1 O8 86.3(4) . . ?
O6A Na1 O3 165.1(5) . . ?
O6A Na1 O4A 105.8(5) . . ?
O6A Na1 O7A 86.6(5) . . ?
C69A O5 Na1 130.0(6) . . ?
C69 O5 Na1 126.5(4) . . ?
C69 O5 C69A 103.3(7) . . ?
C72A O5 Na1 122.0(6) . . ?
C72A O5 C72 115.5(7) . . ?
C72 O5 Na1 122.1(5) . . ?
O5 C69A H69A 110.1 . . ?
O5 C69A H69B 110.1 . . ?
H69A C69A H69B 108.4 . . ?
C71 C69A O5 107.9(8) . . ?
C71 C69A H69A 110.1 . . ?
C71 C69A H69B 110.1 . . ?
O5 C69 H69C 110.2 . . ?
O5 C69 H69D 110.2 . . ?
O5 C69 C70 107.5(8) . . ?
H69C C69 H69D 108.5 . . ?
C70 C69 H69C 110.2 . . ?
C70 C69 H69D 110.2 . . ?
C69 C70 H70A 111.3 . . ?
C69 C70 H70B 111.3 . . ?
H70A C70 H70B 109.2 . . ?
C71 C70 C69 102.1(9) . . ?
C71 C70 H70A 111.3 . . ?
C71 C70 H70B 111.3 . . ?
C69A C71 C70 113.1(7) . . ?
C69A C71 H71A 109.0 . . ?
C69A C71 H71B 109.0 . . ?
C70 C71 H71A 109.0 . . ?
C70 C71 H71B 109.0 . . ?
H71A C71 H71B 107.8 . . ?
H70C C70A H70D 109.0 . . ?
C71A C70A H70C 111.1 . . ?
C71A C70A H70D 111.1 . . ?
C71A C70A C72 103.5(7) . . ?
C72 C70A H70C 111.1 . . ?
C72 C70A H70D 111.1 . . ?
C70A C71A H71C 109.5 . . ?
C70A C71A H71D 109.5 . . ?
C70A C71A C72A 110.6(9) . . ?
H71C C71A H71D 108.1 . . ?
C72A C71A H71C 109.5 . . ?
C72A C71A H71D 109.5 . . ?
O5 C72A C71A 104.7(8) . . ?
O5 C72A H72A 110.8 . . ?
O5 C72A H72B 110.8 . . ?
C71A C72A H72A 110.8 . . ?
C71A C72A H72B 110.8 . . ?
H72A C72A H72B 108.9 . . ?
O5 C72 C70A 104.9(7) . . ?
O5 C72 H72C 110.8 . . ?
O5 C72 H72D 110.8 . . ?
C70A C72 H72C 110.8 . . ?
C70A C72 H72D 110.8 . . ?
H72C C72 H72D 108.8 . . ?
C84 O8 Na1 131.0(4) . . ?
C84 O8 C81 102.4(6) . . ?
C84 O8 C81A 106.7(7) . . ?
C81 O8 Na1 125.9(5) . . ?
C81A O8 Na1 110.9(5) . . ?
H83A C83 H83B 108.7 . . ?
H83C C83 H83D 109.0 . . ?
C84 C83 H83A 110.6 . . ?
C84 C83 H83B 110.6 . . ?
C84 C83 H83C 111.1 . . ?
C84 C83 H83D 111.1 . . ?
C84 C83 C82 105.8(7) . . ?
C84 C83 C82A 103.4(6) . . ?
C82 C83 H83A 110.6 . . ?
C82 C83 H83B 110.6 . . ?
C82A C83 H83C 111.1 . . ?
C82A C83 H83D 111.1 . . ?
O8 C84 C83 109.0(5) . . ?
O8 C84 H84A 109.9 . . ?
O8 C84 H84B 109.9 . . ?
C83 C84 H84A 109.9 . . ?
C83 C84 H84B 109.9 . . ?
H84A C84 H84B 108.3 . . ?
O8 C81 H81A 109.3 . . ?
O8 C81 H81B 109.3 . . ?
O8 C81 C82 111.5(7) . . ?
H81A C81 H81B 108.0 . . ?
C82 C81 H81A 109.3 . . ?
C82 C81 H81B 109.3 . . ?
C83 C82 C81 99.2(8) . . ?
C83 C82 H82A 111.9 . . ?
C83 C82 H82B 111.9 . . ?
C81 C82 H82A 111.9 . . ?
C81 C82 H82B 111.9 . . ?
H82A C82 H82B 109.6 . . ?
O8 C81A H81C 110.9 . . ?
O8 C81A H81D 110.9 . . ?
H81C C81A H81D 108.9 . . ?
C82A C81A O8 104.3(8) . . ?
C82A C81A H81C 110.9 . . ?
C82A C81A H81D 110.9 . . ?
C83 C82A H82C 109.9 . . ?
C83 C82A H82D 109.9 . . ?
C81A C82A C83 109.1(8) . . ?
C81A C82A H82C 109.9 . . ?
C81A C82A H82D 109.9 . . ?
H82C C82A H82D 108.3 . . ?
C89 O10 C92 107.4(7) . . ?
O10 C89 H89A 110.4 . . ?
O10 C89 H89B 110.4 . . ?
O10 C89 C90 106.4(7) . . ?
H89A C89 H89B 108.6 . . ?
C90 C89 H89A 110.4 . . ?
C90 C89 H89B 110.4 . . ?
C89 C90 H90A 111.4 . . ?
C89 C90 H90B 111.4 . . ?
C89 C90 C91 102.0(7) . . ?
H90A C90 H90B 109.2 . . ?
C91 C90 H90A 111.4 . . ?
C91 C90 H90B 111.4 . . ?
C90 C91 H91A 111.4 . . ?
C90 C91 H91B 111.4 . . ?
H91A C91 H91B 109.3 . . ?
C92 C91 C90 101.9(7) . . ?
C92 C91 H91A 111.4 . . ?
C92 C91 H91B 111.4 . . ?
O10 C92 C91 107.0(6) . . ?
O10 C92 H92A 110.3 . . ?
O10 C92 H92B 110.3 . . ?
C91 C92 H92A 110.3 . . ?
C91 C92 H92B 110.3 . . ?
H92A C92 H92B 108.6 . . ?
C93 O11 C96 108.2(6) . . ?
C93 O11 C96A 107.8(7) . . ?
O11 C93 H93A 110.3 . . ?
O11 C93 H93B 110.3 . . ?
O11 C93 C94 107.3(4) . . ?
H93A C93 H93B 108.5 . . ?
C94 C93 H93A 110.3 . . ?
C94 C93 H93B 110.3 . . ?
C93 C94 H94A 111.5 . . ?
C93 C94 H94B 111.5 . . ?
C93 C94 H94C 110.5 . . ?
C93 C94 H94D 110.5 . . ?
C93 C94 C95 101.5(6) . . ?
H94A C94 H94B 109.3 . . ?
H94C C94 H94D 108.7 . . ?
C95 C94 H94A 111.5 . . ?
C95 C94 H94B 111.5 . . ?
C95A C94 C93 106.2(7) . . ?
C95A C94 H94C 110.5 . . ?
C95A C94 H94D 110.5 . . ?
C94 C95 H95A 111.5 . . ?
C94 C95 H95B 111.5 . . ?
H95A C95 H95B 109.3 . . ?
C96 C95 C94 101.4(8) . . ?
C96 C95 H95A 111.5 . . ?
C96 C95 H95B 111.5 . . ?
O11 C96 C95 98.3(10) . . ?
O11 C96 H96A 112.1 . . ?
O11 C96 H96B 112.1 . . ?
C95 C96 H96A 112.1 . . ?
C95 C96 H96B 112.1 . . ?
H96A C96 H96B 109.7 . . ?
C61 O3 Na1 133.6(10) . . ?
C64 O3 Na1 121.8(10) . . ?
C64 O3 C61 103.9(10) . . ?
O3 C61 H61A 109.9 . . ?
O3 C61 H61B 109.9 . . ?
O3 C61 C62 108.7(10) . . ?
H61A C61 H61B 108.3 . . ?
C62 C61 H61A 109.9 . . ?
C62 C61 H61B 109.9 . . ?
C61 C62 H62A 110.6 . . ?
C61 C62 H62B 110.6 . . ?
C61 C62 C63 105.5(10) . . ?
H62A C62 H62B 108.8 . . ?
C63 C62 H62A 110.6 . . ?
C63 C62 H62B 110.6 . . ?
C62 C63 H63A 111.3 . . ?
C62 C63 H63B 111.3 . . ?
H63A C63 H63B 109.2 . . ?
C64 C63 C62 102.3(12) . . ?
C64 C63 H63A 111.3 . . ?
C64 C63 H63B 111.3 . . ?
O3 C64 C63 105.7(11) . . ?
O3 C64 H64A 110.6 . . ?
O3 C64 H64B 110.6 . . ?
C63 C64 H64A 110.6 . . ?
C63 C64 H64B 110.6 . . ?
H64A C64 H64B 108.7 . . ?
C65 O4 Na1 120.6(7) . . ?
C65 O4 C68 103.5(7) . . ?
C68 O4 Na1 135.1(6) . . ?
O4 C65 H65A 110.0 . . ?
O4 C65 H65B 110.0 . . ?
O4 C65 C66 108.4(9) . . ?
H65A C65 H65B 108.4 . . ?
C66 C65 H65A 110.0 . . ?
C66 C65 H65B 110.0 . . ?
C65 C66 H66A 112.1 . . ?
C65 C66 H66B 112.1 . . ?
C65 C66 C67 98.5(9) . . ?
H66A C66 H66B 109.7 . . ?
C67 C66 H66A 112.1 . . ?
C67 C66 H66B 112.1 . . ?
C66 C67 H67A 111.3 . . ?
C66 C67 H67B 111.3 . . ?
H67A C67 H67B 109.2 . . ?
C68 C67 C66 102.3(9) . . ?
C68 C67 H67A 111.3 . . ?
C68 C67 H67B 111.3 . . ?
O4 C68 H68A 110.2 . . ?
O4 C68 H68B 110.2 . . ?
C67 C68 O4 107.7(8) . . ?
C67 C68 H68A 110.2 . . ?
C67 C68 H68B 110.2 . . ?
H68A C68 H68B 108.5 . . ?
C73 O6 Na1 124.5(6) . . ?
C76 O6 Na1 124.4(5) . . ?
C76 O6 C73 110.6(7) . . ?
O6 C73 H73A 110.6 . . ?
O6 C73 H73B 110.6 . . ?
O6 C73 C74 105.6(9) . . ?
H73A C73 H73B 108.7 . . ?
C74 C73 H73A 110.6 . . ?
C74 C73 H73B 110.6 . . ?
C73 C74 H74A 110.5 . . ?
C73 C74 H74B 110.5 . . ?
C73 C74 C75 106.4(10) . . ?
H74A C74 H74B 108.7 . . ?
C75 C74 H74A 110.5 . . ?
C75 C74 H74B 110.5 . . ?
C74 C75 H75A 110.7 . . ?
C74 C75 H75B 110.7 . . ?
H75A C75 H75B 108.8 . . ?
C76 C75 C74 105.3(8) . . ?
C76 C75 H75A 110.7 . . ?
C76 C75 H75B 110.7 . . ?
O6 C76 C75 107.1(7) . . ?
O6 C76 H76A 110.3 . . ?
O6 C76 H76B 110.3 . . ?
C75 C76 H76A 110.3 . . ?
C75 C76 H76B 110.3 . . ?
H76A C76 H76B 108.5 . . ?
C77 O7 Na1 123.0(5) . . ?
C77 O7 C80 106.3(6) . . ?
C80 O7 Na1 130.6(5) . . ?
O7 C77 H77A 110.1 . . ?
O7 C77 H77B 110.1 . . ?
O7 C77 C78 107.9(7) . . ?
H77A C77 H77B 108.4 . . ?
C78 C77 H77A 110.1 . . ?
C78 C77 H77B 110.1 . . ?
C77 C78 H78A 111.0 . . ?
C77 C78 H78B 111.0 . . ?
C77 C78 C79 103.7(7) . . ?
H78A C78 H78B 109.0 . . ?
C79 C78 H78A 111.0 . . ?
C79 C78 H78B 111.0 . . ?
C78 C79 H79A 110.8 . . ?
C78 C79 H79B 110.8 . . ?
H79A C79 H79B 108.9 . . ?
C80 C79 C78 104.6(7) . . ?
C80 C79 H79A 110.8 . . ?
C80 C79 H79B 110.8 . . ?
O7 C80 C79 111.4(7) . . ?
O7 C80 H80A 109.4 . . ?
O7 C80 H80B 109.4 . . ?
C79 C80 H80A 109.4 . . ?
C79 C80 H80B 109.4 . . ?
H80A C80 H80B 108.0 . . ?
C85 O9 C88 111.1(9) . . ?
O9 C85 H85A 110.4 . . ?
O9 C85 H85B 110.4 . . ?
O9 C85 C86 106.7(10) . . ?
H85A C85 H85B 108.6 . . ?
C86 C85 H85A 110.4 . . ?
C86 C85 H85B 110.4 . . ?
C85 C86 H86A 111.4 . . ?
C85 C86 H86B 111.4 . . ?
C85 C86 C87 101.8(11) . . ?
H86A C86 H86B 109.3 . . ?
C87 C86 H86A 111.4 . . ?
C87 C86 H86B 111.4 . . ?
C86 C87 H87A 110.8 . . ?
C86 C87 H87B 110.8 . . ?
H87A C87 H87B 108.9 . . ?
C88 C87 C86 104.5(11) . . ?
C88 C87 H87A 110.8 . . ?
C88 C87 H87B 110.8 . . ?
O9 C88 C87 100.5(9) . . ?
O9 C88 H88A 111.7 . . ?
O9 C88 H88B 111.7 . . ?
C87 C88 H88A 111.7 . . ?
C87 C88 H88B 111.7 . . ?
H88A C88 H88B 109.4 . . ?
C61A O3A Na1 115.0(6) . . ?
C64A O3A Na1 132.1(6) . . ?
C64A O3A C61A 111.4(6) . . ?
O3A C61A H61C 110.7 . . ?
O3A C61A H61D 110.7 . . ?
O3A C61A C62A 105.4(8) . . ?
H61C C61A H61D 108.8 . . ?
C62A C61A H61C 110.7 . . ?
C62A C61A H61D 110.7 . . ?
C61A C62A H62C 110.6 . . ?
C61A C62A H62D 110.6 . . ?
C61A C62A C63A 105.7(9) . . ?
H62C C62A H62D 108.7 . . ?
C63A C62A H62C 110.6 . . ?
C63A C62A H62D 110.6 . . ?
C62A C63A H63C 110.6 . . ?
C62A C63A H63D 110.6 . . ?
H63C C63A H63D 108.7 . . ?
C64A C63A C62A 105.7(9) . . ?
C64A C63A H63C 110.6 . . ?
C64A C63A H63D 110.6 . . ?
O3A C64A C63A 104.1(8) . . ?
O3A C64A H64C 110.9 . . ?
O3A C64A H64D 110.9 . . ?
C63A C64A H64C 110.9 . . ?
C63A C64A H64D 110.9 . . ?
H64C C64A H64D 108.9 . . ?
C65A O4A Na1 133.7(9) . . ?
C68A O4A Na1 119.4(10) . . ?
C68A O4A C65A 106.2(10) . . ?
O4A C65A H65C 110.6 . . ?
O4A C65A H65D 110.6 . . ?
O4A C65A C66A 105.9(10) . . ?
H65C C65A H65D 108.7 . . ?
C66A C65A H65C 110.6 . . ?
C66A C65A H65D 110.6 . . ?
C65A C66A H66C 111.0 . . ?
C65A C66A H66D 111.0 . . ?
H66C C66A H66D 109.0 . . ?
C67A C66A C65A 103.8(11) . . ?
C67A C66A H66C 111.0 . . ?
C67A C66A H66D 111.0 . . ?
C66A C67A H67C 110.5 . . ?
C66A C67A H67D 110.5 . . ?
H67C C67A H67D 108.7 . . ?
C68A C67A C66A 106.3(11) . . ?
C68A C67A H67C 110.5 . . ?
C68A C67A H67D 110.5 . . ?
O4A C68A C67A 108.7(11) . . ?
O4A C68A H68C 109.9 . . ?
O4A C68A H68D 109.9 . . ?
C67A C68A H68C 109.9 . . ?
C67A C68A H68D 109.9 . . ?
H68C C68A H68D 108.3 . . ?
C73A O6A Na1 123.9(12) . . ?
C76A O6A Na1 126.9(8) . . ?
C76A O6A C73A 106.0(10) . . ?
O6A C73A H73C 110.9 . . ?
O6A C73A H73D 110.9 . . ?
O6A C73A C74A 104.4(13) . . ?
H73C C73A H73D 108.9 . . ?
C74A C73A H73C 110.9 . . ?
C74A C73A H73D 110.9 . . ?
C73A C74A H74C 112.2 . . ?
C73A C74A H74D 112.2 . . ?
C73A C74A C75A 97.8(13) . . ?
H74C C74A H74D 109.8 . . ?
C75A C74A H74C 112.2 . . ?
C75A C74A H74D 112.2 . . ?
C74A C75A H75C 110.2 . . ?
C74A C75A H75D 110.2 . . ?
H75C C75A H75D 108.5 . . ?
C76A C75A C74A 107.4(12) . . ?
C76A C75A H75C 110.2 . . ?
C76A C75A H75D 110.2 . . ?
O6A C76A C75A 105.5(10) . . ?
O6A C76A H76C 110.6 . . ?
O6A C76A H76D 110.6 . . ?
C75A C76A H76C 110.6 . . ?
C75A C76A H76D 110.6 . . ?
H76C C76A H76D 108.8 . . ?
C77A O7A Na1 127.3(11) . . ?
C77A O7A C80A 106.4(10) . . ?
C80A O7A Na1 124.3(10) . . ?
O7A C77A H77C 110.3 . . ?
O7A C77A H77D 110.3 . . ?
O7A C77A C78A 107.1(12) . . ?
H77C C77A H77D 108.6 . . ?
C78A C77A H77C 110.3 . . ?
C78A C77A H77D 110.3 . . ?
C77A C78A H78C 110.7 . . ?
C77A C78A H78D 110.7 . . ?
C77A C78A C79A 105.3(13) . . ?
H78C C78A H78D 108.8 . . ?
C79A C78A H78C 110.7 . . ?
C79A C78A H78D 110.7 . . ?
C78A C79A H79C 111.7 . . ?
C78A C79A H79D 111.7 . . ?
H79C C79A H79D 109.5 . . ?
C80A C79A C78A 100.2(14) . . ?
C80A C79A H79C 111.7 . . ?
C80A C79A H79D 111.7 . . ?
O7A C80A C79A 107.6(13) . . ?
O7A C80A H80C 110.2 . . ?
O7A C80A H80D 110.2 . . ?
C79A C80A H80C 110.2 . . ?
C79A C80A H80D 110.2 . . ?
H80C C80A H80D 108.5 . . ?
C88A O9A C85A 104.3(12) . . ?
O9A C85A H85C 112.6 . . ?
O9A C85A H85D 112.6 . . ?
H85C C85A H85D 110.1 . . ?
C86A C85A O9A 95.7(14) . . ?
C86A C85A H85C 112.6 . . ?
C86A C85A H85D 112.6 . . ?
C85A C86A H86C 110.5 . . ?
C85A C86A H86D 110.5 . . ?
C85A C86A C87A 106.0(14) . . ?
H86C C86A H86D 108.7 . . ?
C87A C86A H86C 110.5 . . ?
C87A C86A H86D 110.5 . . ?
C86A C87A H87C 111.6 . . ?
C86A C87A H87D 111.6 . . ?
H87C C87A H87D 109.4 . . ?
C88A C87A C86A 100.6(12) . . ?
C88A C87A H87C 111.6 . . ?
C88A C87A H87D 111.6 . . ?
O9A C88A C87A 107.5(12) . . ?
O9A C88A H88C 110.2 . . ?
O9A C88A H88D 110.2 . . ?
C87A C88A H88C 110.2 . . ?
C87A C88A H88D 110.2 . . ?
H88C C88A H88D 108.5 . . ?
O11 C96A H96C 111.1 . . ?
O11 C96A H96D 111.1 . . ?
O11 C96A C95A 103.2(11) . . ?
H96C C96A H96D 109.1 . . ?
C95A C96A H96C 111.1 . . ?
C95A C96A H96D 111.1 . . ?
C94 C95A C96A 101.9(11) . . ?
C94 C95A H95C 111.4 . . ?
C94 C95A H95D 111.4 . . ?
C96A C95A H95C 111.4 . . ?
C96A C95A H95D 111.4 . . ?
H95C C95A H95D 109.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Y1 O1 C1 C2 -46.2(10) . . . . ?
Y1 O1 C1 C6 133.7(6) . . . . ?
Y1 O2 C31 C32 -98.8(9) . . . . ?
Y1 O2 C31 C36 80.1(10) . . . . ?
O1 C1 C2 C3 178.9(4) . . . . ?
O1 C1 C2 C7 -1.7(7) . . . . ?
O1 C1 C6 C5 -178.6(4) . . . . ?
O1 C1 C6 C21 3.2(6) . . . . ?
O2 C31 C32 C33 169.2(4) . . . . ?
O2 C31 C32 C37 -13.3(6) . . . . ?
O2 C31 C36 C35 -168.7(4) . . . . ?
O2 C31 C36 C51 16.5(6) . . . . ?
C1 C2 C3 C4 0.2(7) . . . . ?
C1 C2 C7 C8 124.8(5) . . . . ?
C1 C2 C7 C9 -116.9(5) . . . . ?
C1 C2 C7 C10 4.4(7) . . . . ?
C1 C6 C21 C22 59.4(5) . . . . ?
C1 C6 C21 C23 -62.7(6) . . . . ?
C1 C6 C21 C24 178.6(4) . . . . ?
C2 C1 C6 C5 1.3(6) . . . . ?
C2 C1 C6 C21 -176.9(4) . . . . ?
C2 C3 C4 C5 0.2(7) . . . . ?
C2 C3 C4 C17 -177.2(4) . . . . ?
C2 C7 C8 C11 174.0(3) . . . . ?
C2 C7 C9 C13 -174.3(4) . . . . ?
C2 C7 C10 C15 -179.8(4) . . . . ?
C3 C2 C7 C8 -55.8(5) . . . . ?
C3 C2 C7 C9 62.5(5) . . . . ?
C3 C2 C7 C10 -176.2(4) . . . . ?
C3 C4 C5 C6 0.3(7) . . . . ?
C3 C4 C17 C18 -14.6(6) . . . . ?
C3 C4 C17 C19 -133.5(5) . . . . ?
C3 C4 C17 C20 105.7(5) . . . . ?
C4 C5 C6 C1 -1.0(7) . . . . ?
C4 C5 C6 C21 177.3(4) . . . . ?
C5 C4 C17 C18 168.1(4) . . . . ?
C5 C4 C17 C19 49.2(6) . . . . ?
C5 C4 C17 C20 -71.6(5) . . . . ?
C5 C6 C21 C22 -118.7(4) . . . . ?
C5 C6 C21 C23 119.2(4) . . . . ?
C5 C6 C21 C24 0.5(6) . . . . ?
C6 C1 C2 C3 -0.9(6) . . . . ?
C6 C1 C2 C7 178.5(4) . . . . ?
C6 C21 C22 C25 -179.6(4) . . . . ?
C6 C21 C23 C27 179.5(4) . . . . ?
C6 C21 C24 C29 179.9(4) . . . . ?
C7 C2 C3 C4 -179.3(4) . . . . ?
C7 C8 C11 C12 -58.5(5) . . . . ?
C7 C8 C11 C16 61.5(5) . . . . ?
C7 C9 C13 C12 58.9(5) . . . . ?
C7 C9 C13 C14 -61.1(5) . . . . ?
C7 C10 C15 C14 60.1(5) . . . . ?
C7 C10 C15 C16 -60.8(5) . . . . ?
C8 C7 C9 C13 -55.7(5) . . . . ?
C8 C7 C10 C15 58.1(5) . . . . ?
C8 C11 C12 C13 60.3(5) . . . . ?
C8 C11 C16 C15 -59.9(5) . . . . ?
C9 C7 C8 C11 55.7(5) . . . . ?
C9 C7 C10 C15 -57.7(5) . . . . ?
C9 C13 C14 C15 60.7(5) . . . . ?
C10 C7 C8 C11 -58.9(4) . . . . ?
C10 C7 C9 C13 58.2(5) . . . . ?
C10 C15 C16 C11 59.7(5) . . . . ?
C11 C12 C13 C9 -60.5(5) . . . . ?
C11 C12 C13 C14 58.9(5) . . . . ?
C12 C11 C16 C15 59.9(5) . . . . ?
C12 C13 C14 C15 -59.2(5) . . . . ?
C13 C14 C15 C10 -60.2(5) . . . . ?
C13 C14 C15 C16 60.8(4) . . . . ?
C14 C15 C16 C11 -60.8(5) . . . . ?
C16 C11 C12 C13 -59.3(5) . . . . ?
C17 C4 C5 C6 177.7(4) . . . . ?
C21 C22 C25 C26 58.9(5) . . . . ?
C21 C22 C25 C30 -61.5(5) . . . . ?
C21 C23 C27 C26 -58.6(5) . . . . ?
C21 C23 C27 C28 62.0(5) . . . . ?
C21 C24 C29 C28 -60.7(5) . . . . ?
C21 C24 C29 C30 60.6(5) . . . . ?
C22 C21 C23 C27 56.2(5) . . . . ?
C22 C21 C24 C29 -58.4(5) . . . . ?
C22 C25 C26 C27 -59.9(5) . . . . ?
C22 C25 C30 C29 61.1(5) . . . . ?
C23 C21 C22 C25 -56.2(4) . . . . ?
C23 C21 C24 C29 58.3(5) . . . . ?
C23 C27 C28 C29 -61.2(5) . . . . ?
C24 C21 C22 C25 58.7(5) . . . . ?
C24 C21 C23 C27 -59.0(5) . . . . ?
C24 C29 C30 C25 -60.4(5) . . . . ?
C25 C26 C27 C23 60.0(5) . . . . ?
C25 C26 C27 C28 -60.4(5) . . . . ?
C26 C25 C30 C29 -59.7(5) . . . . ?
C26 C27 C28 C29 59.6(5) . . . . ?
C27 C28 C29 C24 60.2(5) . . . . ?
C27 C28 C29 C30 -60.2(5) . . . . ?
C28 C29 C30 C25 60.3(5) . . . . ?
C30 C25 C26 C27 60.3(5) . . . . ?
C31 C32 C33 C34 1.6(7) . . . . ?
C31 C32 C37 C38 -170.6(4) . . . . ?
C31 C32 C37 C39 69.7(5) . . . . ?
C31 C32 C37 C40 -53.1(6) . . . . ?
C31 C36 C51 C52 -69.5(5) . . . . ?
C31 C36 C51 C53 52.3(5) . . . . ?
C31 C36 C51 C54 170.5(4) . . . . ?
C32 C31 C36 C35 10.2(6) . . . . ?
C32 C31 C36 C51 -164.6(4) . . . . ?
C32 C33 C34 C35 5.8(7) . . . . ?
C32 C33 C34 C47 -175.8(4) . . . . ?
C32 C37 C38 C41 177.4(4) . . . . ?
C32 C37 C39 C43 -177.7(4) . . . . ?
C32 C37 C40 C45 -179.1(4) . . . . ?
C33 C32 C37 C38 6.8(6) . . . . ?
C33 C32 C37 C39 -112.9(5) . . . . ?
C33 C32 C37 C40 124.3(4) . . . . ?
C33 C34 C35 C36 -5.3(7) . . . . ?
C33 C34 C47 C48 -166.7(5) . . . . ?
C33 C34 C47 C49 -43.4(7) . . . . ?
C33 C34 C47 C50 74.3(6) . . . . ?
C34 C35 C36 C31 -2.6(6) . . . . ?
C34 C35 C36 C51 172.3(4) . . . . ?
C35 C34 C47 C48 11.7(7) . . . . ?
C35 C34 C47 C49 135.0(6) . . . . ?
C35 C34 C47 C50 -107.3(5) . . . . ?
C35 C36 C51 C52 115.9(4) . . . . ?
C35 C36 C51 C53 -122.4(4) . . . . ?
C35 C36 C51 C54 -4.2(6) . . . . ?
C36 C31 C32 C33 -9.8(6) . . . . ?
C36 C31 C32 C37 167.7(4) . . . . ?
C36 C51 C52 C55 177.4(3) . . . . ?
C36 C51 C53 C57 179.7(4) . . . . ?
C36 C51 C54 C59 -177.0(4) . . . . ?
C37 C32 C33 C34 -175.9(4) . . . . ?
C37 C38 C41 C42 60.5(6) . . . . ?
C37 C38 C41 C46 -60.9(6) . . . . ?
C37 C39 C43 C42 -61.7(5) . . . . ?
C37 C39 C43 C44 57.9(5) . . . . ?
C37 C40 C45 C44 -59.2(5) . . . . ?
C37 C40 C45 C46 61.6(6) . . . . ?
C38 C37 C39 C43 59.9(4) . . . . ?
C38 C37 C40 C45 -58.8(5) . . . . ?
C38 C41 C42 C43 -59.4(5) . . . . ?
C38 C41 C46 C45 60.8(6) . . . . ?
C39 C37 C38 C41 -58.9(5) . . . . ?
C39 C37 C40 C45 56.1(5) . . . . ?
C39 C43 C44 C45 -61.0(5) . . . . ?
C40 C37 C38 C41 58.2(6) . . . . ?
C40 C37 C39 C43 -55.1(5) . . . . ?
C40 C45 C46 C41 -60.8(7) . . . . ?
C41 C42 C43 C39 59.5(5) . . . . ?
C41 C42 C43 C44 -60.0(5) . . . . ?
C42 C41 C46 C45 -60.6(6) . . . . ?
C42 C43 C44 C45 58.3(6) . . . . ?
C43 C44 C45 C40 61.5(5) . . . . ?
C43 C44 C45 C46 -58.2(5) . . . . ?
C44 C45 C46 C41 58.6(6) . . . . ?
C46 C41 C42 C43 61.8(5) . . . . ?
C47 C34 C35 C36 176.3(4) . . . . ?
C51 C52 C55 C56 -58.7(5) . . . . ?
C51 C52 C55 C60 61.3(5) . . . . ?
C51 C53 C57 C56 59.9(5) . . . . ?
C51 C53 C57 C58 -61.2(5) . . . . ?
C51 C54 C59 C58 59.6(5) . . . . ?
C51 C54 C59 C60 -60.2(5) . . . . ?
C52 C51 C53 C57 -55.9(5) . . . . ?
C52 C51 C54 C59 58.7(5) . . . . ?
C52 C55 C56 C57 60.8(5) . . . . ?
C52 C55 C60 C59 -59.4(4) . . . . ?
C53 C51 C52 C55 56.0(5) . . . . ?
C53 C51 C54 C59 -57.8(5) . . . . ?
C53 C57 C58 C59 60.6(5) . . . . ?
C54 C51 C52 C55 -59.1(4) . . . . ?
C54 C51 C53 C57 58.4(5) . . . . ?
C54 C59 C60 C55 58.8(5) . . . . ?
C55 C56 C57 C53 -61.7(5) . . . . ?
C55 C56 C57 C58 59.1(5) . . . . ?
C56 C55 C60 C59 60.2(4) . . . . ?
C56 C57 C58 C59 -60.0(5) . . . . ?
C57 C58 C59 C54 -59.4(5) . . . . ?
C57 C58 C59 C60 60.3(5) . . . . ?
C58 C59 C60 C55 -61.0(5) . . . . ?
C60 C55 C56 C57 -59.2(4) . . . . ?
Na1 O5 C69A C71 -159.0(8) . . . . ?
Na1 O5 C69 C70 151.1(10) . . . . ?
Na1 O5 C72A C71A -174.8(10) . . . . ?
Na1 O5 C72 C70A 168.9(7) . . . . ?
Na1 O8 C84 C83 162.9(5) . . . . ?
Na1 O8 C81 C82 178.2(10) . . . . ?
Na1 O8 C81A C82A -175.8(11) . . . . ?
Na1 O3 C61 C62 -147.1(14) . . . . ?
Na1 O3 C64 C63 135.0(12) . . . . ?
Na1 O4 C65 C66 -144.2(9) . . . . ?
Na1 O4 C68 C67 170.2(10) . . . . ?
Na1 O6 C73 C74 -167.8(11) . . . . ?
Na1 O6 C76 C75 -177.7(9) . . . . ?
Na1 O7 C77 C78 -158.7(7) . . . . ?
Na1 O7 C80 C79 168.9(7) . . . . ?
Na1 O3A C61A C62A -167.9(10) . . . . ?
Na1 O3A C64A C63A -178.1(9) . . . . ?
Na1 O4A C65A C66A 140.9(13) . . . . ?
Na1 O4A C68A C67A -155.1(17) . . . . ?
Na1 O6A C73A C74A -121.9(16) . . . . ?
Na1 O6A C76A C75A 143.1(16) . . . . ?
Na1 O7A C77A C78A 165.4(16) . . . . ?
Na1 O7A C80A C79A -143.0(17) . . . . ?
O5 C69A C71 C70 -2(2) . . . . ?
O5 C69 C70 C71 23.3(18) . . . . ?
C69A O5 C69 C70 -24.4(15) . . . . ?
C69 O5 C69A C71 16.3(17) . . . . ?
C69 C70 C71 C69A -13(2) . . . . ?
C70A C71A C72A O5 8(2) . . . . ?
C71A C70A C72 O5 7.8(17) . . . . ?
C72A O5 C72 C70A -4(2) . . . . ?
C72 O5 C72A C71A -2(2) . . . . ?
C72 C70A C71A C72A -10(2) . . . . ?
O8 C81 C82 C83 14.3(16) . . . . ?
O8 C81A C82A C83 21.5(19) . . . . ?
C84 O8 C81 C82 6.7(14) . . . . ?
C84 O8 C81A C82A -27.7(16) . . . . ?
C84 C83 C82 C81 -29.3(14) . . . . ?
C84 C83 C82A C81A -7.5(17) . . . . ?
C81 O8 C84 C83 -26.2(10) . . . . ?
C82 C83 C84 O8 37.3(13) . . . . ?
C81A O8 C84 C83 23.9(13) . . . . ?
C82A C83 C84 O8 -10.2(12) . . . . ?
O10 C89 C90 C91 -31.4(10) . . . . ?
C89 O10 C92 C91 13.7(11) . . . . ?
C89 C90 C91 C92 38.7(9) . . . . ?
C90 C91 C92 O10 -32.8(9) . . . . ?
C92 O10 C89 C90 11.7(11) . . . . ?
O11 C93 C94 C95 -13.6(9) . . . . ?
O11 C93 C94 C95A 15.5(13) . . . . ?
O11 C96A C95A C94 37(3) . . . . ?
C93 O11 C96 C95 40.3(15) . . . . ?
C93 O11 C96A C95A -28(2) . . . . ?
C93 C94 C95 C96 37.7(15) . . . . ?
C93 C94 C95A C96A -32(2) . . . . ?
C94 C95 C96 O11 -47.2(17) . . . . ?
C96 O11 C93 C94 -17.2(10) . . . . ?
O3 C61 C62 C63 -1(2) . . . . ?
C61 O3 C64 C63 -36.7(19) . . . . ?
C61 C62 C63 C64 -21(2) . . . . ?
C62 C63 C64 O3 36(2) . . . . ?
C64 O3 C61 C62 23(2) . . . . ?
O4 C65 C66 C67 -42.6(15) . . . . ?
C65 O4 C68 C67 1.6(15) . . . . ?
C65 C66 C67 C68 40.9(15) . . . . ?
C66 C67 C68 O4 -27.3(16) . . . . ?
C68 O4 C65 C66 26.4(14) . . . . ?
O6 C73 C74 C75 -16(2) . . . . ?
C73 O6 C76 C75 10.2(15) . . . . ?
C73 C74 C75 C76 23(2) . . . . ?
C74 C75 C76 O6 -20.0(17) . . . . ?
C76 O6 C73 C74 4.3(17) . . . . ?
O7 C77 C78 C79 -24.5(11) . . . . ?
C77 O7 C80 C79 -14.1(14) . . . . ?
C77 C78 C79 C80 15.3(13) . . . . ?
C78 C79 C80 O7 -1.4(15) . . . . ?
C80 O7 C77 C78 24.1(11) . . . . ?
O9 C85 C86 C87 23(2) . . . . ?
C85 O9 C88 C87 -23.3(17) . . . . ?
C85 C86 C87 C88 -38(2) . . . . ?
C86 C87 C88 O9 36.9(19) . . . . ?
C88 O9 C85 C86 0(2) . . . . ?
O3A C61A C62A C63A -16.4(19) . . . . ?
C61A O3A C64A C63A 17.0(14) . . . . ?
C61A C62A C63A C64A 27(2) . . . . ?
C62A C63A C64A O3A -26.6(17) . . . . ?
C64A O3A C61A C62A -0.3(15) . . . . ?
O4A C65A C66A C67A 30(2) . . . . ?
C65A O4A C68A C67A 16(3) . . . . ?
C65A C66A C67A C68A -20(3) . . . . ?
C66A C67A C68A O4A 2(3) . . . . ?
C68A O4A C65A C66A -29(2) . . . . ?
O6A C73A C74A C75A -43(2) . . . . ?
C73A O6A C76A C75A -17(3) . . . . ?
C73A C74A C75A C76A 32(3) . . . . ?
C74A C75A C76A O6A -10(3) . . . . ?
C76A O6A C73A C74A 39(2) . . . . ?
O7A C77A C78A C79A -23(3) . . . . ?
C77A O7A C80A C79A 22(3) . . . . ?
C77A C78A C79A C80A 35(3) . . . . ?
C78A C79A C80A O7A -35(3) . . . . ?
C80A O7A C77A C78A 1(2) . . . . ?
O9A C85A C86A C87A -48(3) . . . . ?
C85A O9A C88A C87A -31(3) . . . . ?
C85A C86A C87A C88A 31(3) . . . . ?
C86A C87A C88A O9A 0(3) . . . . ?
C88A O9A C85A C86A 47(2) . . . . ?
C96A O11 C93 C94 8.7(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.235
_oxdiff_exptl_absorpt_empirical_full_min 0.679
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_rdpm150_Complex3
_database_code_depnum_ccdc_archive 'CCDC 2085020'
loop_
_audit_author_name
_audit_author_address
'George Whitehead'
;The University of Manchester
United Kingdom
;
_audit_update_record             
;
2021-05-21 deposited with the CCDC.	2021-08-12 downloaded from the CCDC.
;
_manchester_internal_coll_name   RDPM150
_manchester_internal_coll_client VP/DPM
_manchester_internal_coll_type   custom
_manchester_internal_coll_frame_time '1 & 3'
_manchester_internal_coll_frame_width 1
_manchester_internal_coll_frame_method '\w scans'
_manchester_internal_coll_user   Inigo
_manchester_internal_coll_date   28/08/2018
_manchester_internal_process_user VP/DPM
_manchester_internal_process_date 28/08/2018
_manchester_internal_solution_user VP
_manchester_internal_solution_date 29/08/2018
_manchester_internal_refinement_user VP
_manchester_internal_refinement_date 10/12/2018
_manchester_internal_validation_date 10/05/21
_manchester_internal_validation_user GW

_audit_creation_date             2021-05-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        '[Dy(OMes*)3(BH4)][Na(THF)6]'
_chemical_formula_moiety         'C54 H91 B Dy O3, C24 H48 Na O6, 2(C4 H8 O)'
_chemical_formula_sum            'C86 H155 B Dy Na O11'
_chemical_formula_weight         1561.39
_chemical_melting_point          ?
_chemical_oxdiff_formula         C78H125BDyNaO9
_chemical_oxdiff_usercomment     JB
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.72802(17)
_cell_length_b                   19.6357(2)
_cell_length_c                   28.9797(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.6173(10)
_cell_angle_gamma                90
_cell_volume                     8940.47(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14276
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      76.6300
_cell_measurement_theta_min      2.7060
_shelx_estimated_absorpt_T_max   0.668
_shelx_estimated_absorpt_T_min   0.415
_exptl_absorpt_coefficient_mu    4.924
_exptl_absorpt_correction_T_max  0.735
_exptl_absorpt_correction_T_min  0.471
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.7b (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3364
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 4 17 0.0565
-9 6 1 0.1048
-2 -4 -17 0.0451
8 -7 -7 0.1015
9 -3 8 0.0861
4 11 -8 0.0330
-1 -1 19 0.0500
4 11 7 0.0499
3 6 -15 0.0330
-2 -6 -17 0.0489
-5 -11 6 0.0451

_exptl_crystal_recrystallization_method 'crystallised in THF'
_exptl_crystal_size_max          0.217
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.089
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2.6513 3.8777 16.9869 -0.0386 -0.1544 0.9872
-8.8579 6.3534 0.7591 0.2416 0.9666 0.0858
-1.9479 -4.3979 -17.0940 0.0193 0.0773 -0.9968
7.6152 -7.4701 -6.6338 -0.2194 -0.8778 -0.4258
8.6262 -3.2062 8.1398 -0.2179 -0.8717 0.4389
3.6961 10.7383 -7.8098 0.9902 -0.1397 0.0006
-1.2792 -0.9072 18.6876 -0.4892 0.1218 0.8636
4.0861 10.5082 7.1859 0.6617 -0.1658 0.7313
3.4559 6.4703 -15.1647 0.8458 -0.2111 -0.4900
-1.5267 -5.5070 -16.5754 -0.0601 0.0156 -0.9981
-4.7456 -10.5268 6.3958 -0.9670 0.2417 -0.0800

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            52900
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.164
_diffrn_reflns_theta_min         3.053
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -77.00  43.00   1.00    1.00    --  -45.00  57.00-150.00  120
  2  ω    -40.00 -13.00   1.00    1.00    --  -45.00 -57.00-150.00   27
  3  ω    -74.00 -48.00   1.00    1.00    --  -45.00 -57.00-150.00   26
  4  ω    -69.00  -6.00   1.00    1.00    --  -45.00  57.00   0.00   63
  5  ω     -9.00  17.00   1.00    1.00    --  -45.00  57.00 120.00   26
  6  ω    -72.00 -23.00   1.00    1.00    --  -45.00  57.00 120.00   49
  7  ω   -109.00 -65.00   1.00    3.00    -- -110.00  57.00-120.00   44
  8  ω    -75.00 -49.00   1.00    3.00    -- -110.00  38.00-150.00   26
  9  ω   -187.00 -78.00   1.00    3.00    -- -110.00 -57.00 150.00  109
 10  ω   -147.00 -94.00   1.00    3.00    -- -110.00  38.00-150.00   53
 11  ω    -64.00 -21.00   1.00    3.00    -- -110.00  57.00-120.00   43
 12  ω   -142.00 -24.00   1.00    3.00    -- -110.00  57.00  60.00  118
 13  ω   -148.00 -40.00   1.00    3.00    -- -110.00  76.00-120.00  108
 14  ω    -49.00 -24.00   1.00    3.00    -- -110.00  57.00 -90.00   25
 15  ω   -177.00 -69.00   1.00    3.00    -- -110.00 -38.00-180.00  108
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0207559000
_diffrn_orient_matrix_UB_12      0.0695162000
_diffrn_orient_matrix_UB_13      -0.0213814000
_diffrn_orient_matrix_UB_21      -0.0944979000
_diffrn_orient_matrix_UB_22      0.0202637000
_diffrn_orient_matrix_UB_23      0.0010319000
_diffrn_orient_matrix_UB_31      0.0160147000
_diffrn_orient_matrix_UB_32      0.0300124000
_diffrn_orient_matrix_UB_33      0.0487675000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14731
_reflns_number_total             18351
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.7b (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.7b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.7b (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.898
_refine_diff_density_min         -1.559
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1308
_refine_ls_number_reflns         18351
_refine_ls_number_restraints     4045
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0472
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0578P)²+4.5263P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1286
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 H1D-H1A \\sim H1D-H1C \\sim H1C-H1A \\sim H1A-H1B \\sim H1D-H1B \\sim H1C-H1B
 with sigma of 0.06
 O10-C87 \\sim O10-C84 \\sim O11-C82 \\sim O11-C79
 with sigma of 0.02
 C87-C86 \\sim C86-C85 \\sim C85-C84 \\sim C82-C81 \\sim C81-C80 \\sim C80-C79
 with sigma of 0.02
 O10-C86 \\sim O10-C85 \\sim O11-C81 \\sim O11-C80
 with sigma of 0.02
 C82-C80 \\sim C81-C79 \\sim C86-C84 \\sim C87-C85
 with sigma of 0.02
 Na1-O4A \\sim Na1-O4 \\sim Na1-O5A \\sim Na1-O5 \\sim Na1-O7A \\sim Na1-O7
\\sim Na1-O8 \\sim Na1-O8A ~
 Na1-O9 \\sim Na1-O9A \\sim Na1-O6 \\sim Na1-O6A
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
O10 \\sim C84 \\sim C85 \\sim C86 \\sim C87 \\sim O11 \\sim C79 \\sim C80 \\sim
C81 \\sim C82 \\sim O4 \\sim C55 \\sim C56 \\sim C57 \\sim C58 \\sim O5 \\sim
C59 \\sim C60 \\sim C61 \\sim C62 \\sim O6 \\sim C63 \\sim C64 \\sim C65 \\sim
C66 \\sim O7 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim O8 \\sim C71 \\sim
C72 \\sim C73 \\sim C74 \\sim O9 \\sim C75 \\sim C76 \\sim C77 \\sim C78 \\sim
O4A \\sim C55A \\sim C56A \\sim C57A \\sim C58A \\sim O5A \\sim C59A \\sim C60A
\\sim C61A \\sim C62A \\sim O6A \\sim C63A \\sim C64A \\sim C65A \\sim C66A
\\sim O7A \\sim C67A \\sim C68A \\sim C69A \\sim C70A \\sim O8A \\sim C71A
\\sim C72A \\sim C73A \\sim C74A \\sim O9A \\sim C75A \\sim C76A \\sim C77A
\\sim C78A \\sim O10A \\sim C84A \\sim C85A \\sim C86A \\sim C87A \\sim O11A
\\sim C79A \\sim C80A \\sim C81A \\sim C82A: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
3. Rigid body (RIGU) restrains
 O10, C84, C85, C86, C87, O11, C79, C80, C81, C82, O4, C55, C56, C57, C58, O5,
 C59, C60, C61, C62, O6, C63, C64, C65, C66, O7, C67, C68, C69, C70, O8, C71,
 C72, C73, C74, O9, C75, C76, C77, C78, O4A, C55A, C56A, C57A, C58A, O5A, C59A,
 C60A, C61A, C62A, O6A, C63A, C64A, C65A, C66A, O7A, C67A, C68A, C69A, C70A,
 O8A, C71A, C72A, C73A, C74A, O9A, C75A, C76A, C77A, C78A, O10A, C84A, C85A,
 C86A, C87A, O11A, C79A, C80A, C81A, C82A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Same fragment restrains
{O10, C84, C85, C86, C87} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O11, C79, C80, C81, C82}
{O10, C84, C85, C86, C87} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O4, C55, C56, C57, C58}
{O10, C84, C85, C86, C87} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O5, C59, C60, C61, C62}
{O10, C84, C85, C86, C87} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O6, C63, C64, C65, C66}
{O10, C84, C85, C86, C87} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O7, C67, C68, C69, C70}
{O10, C84, C85, C86, C87} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O8, C71, C72, C73, C74}
{O10, C84, C85, C86, C87} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O9, C75, C76, C77, C78}
{O10, C84, C85, C86, C87} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O4A, C55A, C56A, C57A, C58A}
{O10, C84, C85, C86, C87} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O5A, C59A, C60A, C61A, C62A}
{O10, C84, C85, C86, C87} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O6A, C63A, C64A, C65A, C66A}
{O10, C84, C85, C86, C87} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O7A, C67A, C68A, C69A, C70A}
{O10, C84, C85, C86, C87} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O8A, C71A, C72A, C73A, C74A}
{O10, C84, C85, C86, C87} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O9A, C75A, C76A, C77A, C78A}
{O10, C84, C85, C86, C87} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O10A, C84A, C85A, C86A, C87A}
{O10, C84, C85, C86, C87} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O11A, C79A, C80A, C81A, C82A}
5. Others
 Sof(O9A)=Sof(C75A)=Sof(H75C)=Sof(H75D)=Sof(C76A)=Sof(H76C)=Sof(H76D)=
 Sof(C77A)=Sof(H77C)=Sof(H77D)=Sof(C78A)=Sof(H78C)=Sof(H78D)=1-FVAR(1)
 Sof(O9)=Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(C76)=Sof(H76A)=Sof(H76B)=Sof(C77)=
 Sof(H77A)=Sof(H77B)=Sof(C78)=Sof(H78A)=Sof(H78B)=FVAR(1)
 Sof(O4A)=Sof(C55A)=Sof(H55C)=Sof(H55D)=Sof(C56A)=Sof(H56C)=Sof(H56D)=
 Sof(C57A)=Sof(H57C)=Sof(H57D)=Sof(C58A)=Sof(H58C)=Sof(H58D)=1-FVAR(2)
 Sof(O4)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(C57)=
 Sof(H57A)=Sof(H57B)=Sof(C58)=Sof(H58A)=Sof(H58B)=FVAR(2)
 Sof(O5A)=Sof(C59A)=Sof(H59C)=Sof(H59D)=Sof(C60A)=Sof(H60C)=Sof(H60D)=
 Sof(C61A)=Sof(H61C)=Sof(H61D)=Sof(C62A)=Sof(H62C)=Sof(H62D)=1-FVAR(3)
 Sof(O5)=Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(C61)=
 Sof(H61A)=Sof(H61B)=Sof(C62)=Sof(H62A)=Sof(H62B)=FVAR(3)
 Sof(O7A)=Sof(C67A)=Sof(H67C)=Sof(H67D)=Sof(C68A)=Sof(H68C)=Sof(H68D)=
 Sof(C69A)=Sof(H69C)=Sof(H69D)=Sof(C70A)=Sof(H70C)=Sof(H70D)=1-FVAR(4)
 Sof(O7)=Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(C69)=
 Sof(H69A)=Sof(H69B)=Sof(C70)=Sof(H70A)=Sof(H70B)=FVAR(4)
 Sof(O6A)=Sof(C63A)=Sof(H63C)=Sof(H63D)=Sof(C64A)=Sof(H64C)=Sof(H64D)=
 Sof(C65A)=Sof(H65C)=Sof(H65D)=Sof(C66A)=Sof(H66C)=Sof(H66D)=1-FVAR(5)
 Sof(O6)=Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(C65)=
 Sof(H65A)=Sof(H65B)=Sof(C66)=Sof(H66A)=Sof(H66B)=FVAR(5)
 Sof(O8A)=Sof(C71A)=Sof(H71C)=Sof(H71D)=Sof(C72A)=Sof(H72C)=Sof(H72D)=
 Sof(C73A)=Sof(H73C)=Sof(H73D)=Sof(C74A)=Sof(H74C)=Sof(H74D)=1-FVAR(6)
 Sof(O8)=Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(C73)=
 Sof(H73A)=Sof(H73B)=Sof(C74)=Sof(H74A)=Sof(H74B)=FVAR(6)
 Sof(O10A)=Sof(C84A)=Sof(H84C)=Sof(H84D)=Sof(C85A)=Sof(H85C)=Sof(H85D)=
 Sof(C86A)=Sof(H86C)=Sof(H86D)=Sof(C87A)=Sof(H87C)=Sof(H87D)=1-FVAR(7)
 Sof(O10)=Sof(C84)=Sof(H84A)=Sof(H84B)=Sof(C85)=Sof(H85A)=Sof(H85B)=Sof(C86)=
 Sof(H86A)=Sof(H86B)=Sof(C87)=Sof(H87A)=Sof(H87B)=FVAR(7)
 Sof(O11A)=Sof(C79A)=Sof(H79C)=Sof(H79D)=Sof(C80A)=Sof(H80C)=Sof(H80D)=
 Sof(C81A)=Sof(H81C)=Sof(H81D)=Sof(C82A)=Sof(H82C)=Sof(H82D)=1-FVAR(8)
 Sof(O11)=Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(C81)=
 Sof(H81A)=Sof(H81B)=Sof(C82)=Sof(H82A)=Sof(H82B)=FVAR(8)
6.a Secondary CH2 refined with riding coordinates:
 C84(H84A,H84B), C85(H85A,H85B), C86(H86A,H86B), C87(H87A,H87B), C79(H79A,
 H79B), C80(H80A,H80B), C81(H81A,H81B), C82(H82A,H82B), C55(H55A,H55B),
 C56(H56A,H56B), C57(H57A,H57B), C58(H58A,H58B), C59(H59A,H59B), C60(H60A,H60B),
  C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B), C65(H65A,
 H65B), C66(H66A,H66B), C67(H67A,H67B), C68(H68A,H68B), C69(H69A,H69B),
 C70(H70A,H70B), C71(H71A,H71B), C72(H72A,H72B), C73(H73A,H73B), C74(H74A,H74B),
  C75(H75A,H75B), C76(H76A,H76B), C77(H77A,H77B), C78(H78A,H78B), C55A(H55C,
 H55D), C56A(H56C,H56D), C57A(H57C,H57D), C58A(H58C,H58D), C59A(H59C,H59D),
 C60A(H60C,H60D), C61A(H61C,H61D), C62A(H62C,H62D), C63A(H63C,H63D), C64A(H64C,
 H64D), C65A(H65C,H65D), C66A(H66C,H66D), C67A(H67C,H67D), C68A(H68C,H68D),
 C69A(H69C,H69D), C70A(H70C,H70D), C71A(H71C,H71D), C72A(H72C,H72D), C73A(H73C,
 H73D), C74A(H74C,H74D), C75A(H75C,H75D), C76A(H76C,H76D), C77A(H77C,H77D),
 C78A(H78C,H78D), C84A(H84C,H84D), C85A(H85C,H85D), C86A(H86C,H86D), C87A(H87C,
 H87D), C79A(H79C,H79D), C80A(H80C,H80D), C81A(H81C,H81D), C82A(H82C,H82D)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C21(H21), C23(H23), C39(H39), C41(H41)
6.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C18(H18A,H18B,H18C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C),
 C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C48(H48A,H48B,
 H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C52(H52A,H52B,H52C), C53(H53A,
 H53B,H53C), C54(H54A,H54B,H54C), C30A(H30A,H30B,H30C), C31A(H31A,H31B,H31C),
 C32A(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.12764(2) 0.53967(2) 0.28311(2) 0.03790(6) Uani 1 1 d . . . . .
B1 B 0.1239(3) 0.4231(2) 0.32070(16) 0.0541(10) Uani 1 1 d . . . . .
H1A H 0.083(3) 0.461(2) 0.3407(14) 0.081 Uiso 1 1 d D U . . .
H1B H 0.188(3) 0.447(2) 0.3201(15) 0.081 Uiso 1 1 d D U . . .
H1C H 0.098(3) 0.419(2) 0.2840(13) 0.081 Uiso 1 1 d D U . . .
H1D H 0.124(3) 0.373(2) 0.3381(14) 0.081 Uiso 1 1 d D U . . .
O1 O 0.00073(12) 0.57779(10) 0.27150(7) 0.0381(4) Uani 1 1 d . . . . .
O2 O 0.19594(13) 0.60747(11) 0.32743(7) 0.0398(4) Uani 1 1 d . . . . .
O3 O 0.20924(13) 0.51837(12) 0.22841(7) 0.0418(5) Uani 1 1 d . . . . .
C1 C -0.08305(19) 0.59489(15) 0.26718(10) 0.0365(6) Uani 1 1 d . . . . .
C2 C -0.1458(2) 0.54465(15) 0.25621(11) 0.0403(6) Uani 1 1 d . . . . .
C3 C -0.23115(19) 0.56317(16) 0.25479(11) 0.0405(6) Uani 1 1 d . . . . .
H3 H -0.272447 0.528809 0.248168 0.049 Uiso 1 1 calc R U . . .
C4 C -0.25951(19) 0.62872(16) 0.26245(11) 0.0406(6) Uani 1 1 d . . . . .
C5 C -0.19706(19) 0.67761(16) 0.27087(11) 0.0399(6) Uani 1 1 d . . . . .
H5 H -0.214570 0.723430 0.274975 0.048 Uiso 1 1 calc R U . . .
C6 C -0.10995(18) 0.66343(15) 0.27368(10) 0.0358(6) Uani 1 1 d . . . . .
C7 C -0.1241(2) 0.46968(17) 0.24646(14) 0.0519(8) Uani 1 1 d . . . . .
C8 C -0.0966(3) 0.4366(2) 0.29277(16) 0.0662(11) Uani 1 1 d . . . . .
H8A H -0.052004 0.464247 0.308272 0.099 Uiso 1 1 calc R U . . .
H8B H -0.074558 0.390746 0.287225 0.099 Uiso 1 1 calc R U . . .
H8C H -0.145629 0.433570 0.312350 0.099 Uiso 1 1 calc R U . . .
C9 C -0.0556(3) 0.46321(19) 0.21090(15) 0.0583(9) Uani 1 1 d . . . . .
H9A H -0.076115 0.483735 0.181652 0.087 Uiso 1 1 calc R U . . .
H9B H -0.042808 0.414970 0.205984 0.087 Uiso 1 1 calc R U . . .
H9C H -0.003850 0.486784 0.222305 0.087 Uiso 1 1 calc R U . . .
C10 C -0.2008(3) 0.4295(2) 0.22588(19) 0.0754(13) Uani 1 1 d . . . . .
H10A H -0.245245 0.427454 0.248433 0.113 Uiso 1 1 calc R U . . .
H10B H -0.182754 0.383231 0.218299 0.113 Uiso 1 1 calc R U . . .
H10C H -0.223099 0.452296 0.197776 0.113 Uiso 1 1 calc R U . . .
C11 C -0.3541(2) 0.64835(18) 0.25989(13) 0.0501(8) Uani 1 1 d . . . . .
C12 C -0.4119(2) 0.5855(2) 0.25878(17) 0.0656(11) Uani 1 1 d . . . . .
H12A H -0.401307 0.558303 0.231277 0.098 Uiso 1 1 calc R U . . .
H12B H -0.471584 0.599968 0.257834 0.098 Uiso 1 1 calc R U . . .
H12C H -0.399746 0.558013 0.286532 0.098 Uiso 1 1 calc R U . . .
C13 C -0.3729(3) 0.6900(2) 0.21591(15) 0.0652(10) Uani 1 1 d . . . . .
H13A H -0.336622 0.730635 0.216386 0.098 Uiso 1 1 calc R U . . .
H13B H -0.432811 0.703832 0.214384 0.098 Uiso 1 1 calc R U . . .
H13C H -0.361160 0.662268 0.188821 0.098 Uiso 1 1 calc R U . . .
C14 C -0.3755(2) 0.6917(2) 0.30139(15) 0.0594(10) Uani 1 1 d . . . . .
H14A H -0.364837 0.665356 0.329795 0.089 Uiso 1 1 calc R U . . .
H14B H -0.435543 0.704993 0.298739 0.089 Uiso 1 1 calc R U . . .
H14C H -0.339732 0.732594 0.302333 0.089 Uiso 1 1 calc R U . . .
C15 C -0.04766(19) 0.72373(15) 0.28017(12) 0.0412(7) Uani 1 1 d . . . . .
C16 C -0.0937(2) 0.79115(16) 0.28960(15) 0.0527(9) Uani 1 1 d . . . . .
H16A H -0.130829 0.803108 0.262761 0.079 Uiso 1 1 calc R U . . .
H16B H -0.051518 0.827323 0.295246 0.079 Uiso 1 1 calc R U . . .
H16C H -0.127893 0.785964 0.316798 0.079 Uiso 1 1 calc R U . . .
C17 C 0.0159(2) 0.71276(17) 0.32115(12) 0.0465(7) Uani 1 1 d . . . . .
H17A H -0.015095 0.706101 0.349374 0.070 Uiso 1 1 calc R U . . .
H17B H 0.052901 0.752758 0.324771 0.070 Uiso 1 1 calc R U . . .
H17C H 0.050634 0.672414 0.315526 0.070 Uiso 1 1 calc R U . . .
C18 C -0.0011(2) 0.73286(18) 0.23539(13) 0.0503(8) Uani 1 1 d . . . . .
H18A H 0.029493 0.690852 0.228471 0.075 Uiso 1 1 calc R U . . .
H18B H 0.039594 0.770518 0.239007 0.075 Uiso 1 1 calc R U . . .
H18C H -0.042412 0.743067 0.210013 0.075 Uiso 1 1 calc R U . . .
C19 C 0.22645(19) 0.65555(17) 0.35693(12) 0.0440(7) Uani 1 1 d . . . . .
C20 C 0.27568(19) 0.71055(17) 0.34057(13) 0.0468(7) Uani 1 1 d . . . . .
C21 C 0.3008(2) 0.7614(2) 0.37223(15) 0.0598(10) Uani 1 1 d . . . . .
H21 H 0.332990 0.798537 0.361296 0.072 Uiso 1 1 calc R U . . .
C22 C 0.2818(2) 0.7612(2) 0.41837(16) 0.0660(11) Uani 1 1 d . . . . .
C23 C 0.2368(2) 0.7050(2) 0.43341(15) 0.0624(10) Uani 1 1 d . . . . .
H23 H 0.224330 0.702708 0.465137 0.075 Uiso 1 1 calc R U . . .
C24 C 0.2091(2) 0.6519(2) 0.40472(12) 0.0511(8) Uani 1 1 d . . . . .
C25 C 0.3035(2) 0.71546(17) 0.29058(13) 0.0487(8) Uani 1 1 d . . . . .
C26 C 0.3639(2) 0.7758(2) 0.28275(17) 0.0633(10) Uani 1 1 d . . . . .
H26A H 0.334787 0.818603 0.289466 0.095 Uiso 1 1 calc R U . . .
H26B H 0.380349 0.775954 0.250541 0.095 Uiso 1 1 calc R U . . .
H26C H 0.414843 0.771325 0.303261 0.095 Uiso 1 1 calc R U . . .
C27 C 0.3519(2) 0.65112(19) 0.27729(14) 0.0560(9) Uani 1 1 d . . . . .
H27A H 0.401028 0.644631 0.298847 0.084 Uiso 1 1 calc R U . . .
H27B H 0.371420 0.656015 0.245841 0.084 Uiso 1 1 calc R U . . .
H27C H 0.314029 0.611590 0.278702 0.084 Uiso 1 1 calc R U . . .
C28 C 0.2256(2) 0.7251(2) 0.25759(15) 0.0598(9) Uani 1 1 d . . . . .
H28A H 0.186336 0.686827 0.260917 0.090 Uiso 1 1 calc R U . . .
H28B H 0.243753 0.726948 0.225713 0.090 Uiso 1 1 calc R U . . .
H28C H 0.196751 0.767703 0.265017 0.090 Uiso 1 1 calc R U . . .
C33 C 0.1644(3) 0.5900(2) 0.42525(13) 0.0600(9) Uani 1 1 d . . . . .
C34 C 0.1576(4) 0.5952(3) 0.47810(15) 0.0900(16) Uani 1 1 d . . . . .
H34A H 0.214694 0.599321 0.492822 0.135 Uiso 1 1 calc R U . . .
H34B H 0.129819 0.554295 0.489546 0.135 Uiso 1 1 calc R U . . .
H34C H 0.123877 0.635452 0.485480 0.135 Uiso 1 1 calc R U . . .
C35 C 0.0725(2) 0.5832(2) 0.40564(14) 0.0580(9) Uani 1 1 d . . . . .
H35A H 0.039050 0.622259 0.415489 0.087 Uiso 1 1 calc R U . . .
H35B H 0.047531 0.541067 0.417096 0.087 Uiso 1 1 calc R U . . .
H35C H 0.072231 0.581906 0.371833 0.087 Uiso 1 1 calc R U . . .
C36 C 0.2167(3) 0.5253(2) 0.41694(15) 0.0650(10) Uani 1 1 d . . . . .
H36A H 0.227556 0.521512 0.384007 0.098 Uiso 1 1 calc R U . . .
H36B H 0.184844 0.485282 0.426659 0.098 Uiso 1 1 calc R U . . .
H36C H 0.270967 0.527870 0.434853 0.098 Uiso 1 1 calc R U . . .
C37 C 0.2695(2) 0.51916(17) 0.19719(11) 0.0414(7) Uani 1 1 d . . . . .
C38 C 0.3500(2) 0.48835(17) 0.20653(11) 0.0413(7) Uani 1 1 d . . . . .
C39 C 0.4140(2) 0.50090(17) 0.17586(11) 0.0445(7) Uani 1 1 d . . . . .
H39 H 0.469019 0.482692 0.182995 0.053 Uiso 1 1 calc R U . . .
C40 C 0.4020(2) 0.53838(19) 0.13560(12) 0.0490(8) Uani 1 1 d . . . . .
C41 C 0.3196(2) 0.5601(2) 0.12484(12) 0.0498(8) Uani 1 1 d . . . . .
H41 H 0.308687 0.583165 0.096373 0.060 Uiso 1 1 calc R U . . .
C42 C 0.2523(2) 0.55005(18) 0.15320(11) 0.0460(7) Uani 1 1 d . . . . .
C43 C 0.3675(2) 0.43864(17) 0.24708(12) 0.0459(7) Uani 1 1 d . . . . .
C44 C 0.2979(2) 0.38354(18) 0.24568(14) 0.0529(8) Uani 1 1 d . . . . .
H44A H 0.241815 0.405261 0.245784 0.079 Uiso 1 1 calc R U . . .
H44B H 0.305607 0.354015 0.272815 0.079 Uiso 1 1 calc R U . . .
H44C H 0.301962 0.356242 0.217558 0.079 Uiso 1 1 calc R U . . .
C45 C 0.3718(2) 0.47570(18) 0.29370(12) 0.0516(8) Uani 1 1 d . . . . .
H45A H 0.418877 0.508403 0.294447 0.077 Uiso 1 1 calc R U . . .
H45B H 0.381022 0.442463 0.318651 0.077 Uiso 1 1 calc R U . . .
H45C H 0.318149 0.499904 0.297786 0.077 Uiso 1 1 calc R U . . .
C46 C 0.4526(2) 0.4007(2) 0.24338(16) 0.0622(10) Uani 1 1 d . . . . .
H46A H 0.453558 0.377635 0.213420 0.093 Uiso 1 1 calc R U . . .
H46B H 0.458822 0.366966 0.268223 0.093 Uiso 1 1 calc R U . . .
H46C H 0.499682 0.433388 0.246141 0.093 Uiso 1 1 calc R U . . .
C47 C 0.4732(2) 0.5541(2) 0.10289(13) 0.0584(9) Uani 1 1 d . . . . .
C48 C 0.5593(3) 0.5228(3) 0.11985(16) 0.0779(14) Uani 1 1 d . . . . .
H48A H 0.576296 0.541712 0.150164 0.117 Uiso 1 1 calc R U . . .
H48B H 0.602702 0.533462 0.097778 0.117 Uiso 1 1 calc R U . . .
H48C H 0.553280 0.473237 0.122369 0.117 Uiso 1 1 calc R U . . .
C49 C 0.4505(3) 0.5255(3) 0.05470(14) 0.0712(12) Uani 1 1 d . . . . .
H49A H 0.444402 0.475960 0.056558 0.107 Uiso 1 1 calc R U . . .
H49B H 0.495766 0.536804 0.033862 0.107 Uiso 1 1 calc R U . . .
H49C H 0.396733 0.545580 0.042870 0.107 Uiso 1 1 calc R U . . .
C50 C 0.4844(3) 0.6318(3) 0.09959(17) 0.0778(13) Uani 1 1 d . . . . .
H50A H 0.431561 0.652327 0.086913 0.117 Uiso 1 1 calc R U . . .
H50B H 0.530902 0.642132 0.079323 0.117 Uiso 1 1 calc R U . . .
H50C H 0.497889 0.650387 0.130446 0.117 Uiso 1 1 calc R U . . .
C51 C 0.1612(2) 0.5667(2) 0.13574(12) 0.0576(9) Uani 1 1 d . . . . .
C52 C 0.1570(3) 0.5926(3) 0.08572(14) 0.0803(15) Uani 1 1 d . . . . .
H52A H 0.186949 0.636279 0.084157 0.120 Uiso 1 1 calc R U . . .
H52B H 0.097367 0.598771 0.075238 0.120 Uiso 1 1 calc R U . . .
H52C H 0.183964 0.559391 0.065839 0.120 Uiso 1 1 calc R U . . .
C53 C 0.1199(3) 0.6219(2) 0.16431(14) 0.0646(11) Uani 1 1 d . . . . .
H53A H 0.117475 0.606580 0.196409 0.097 Uiso 1 1 calc R U . . .
H53B H 0.062090 0.630693 0.151667 0.097 Uiso 1 1 calc R U . . .
H53C H 0.153594 0.663786 0.163192 0.097 Uiso 1 1 calc R U . . .
C54 C 0.1085(2) 0.5005(3) 0.13651(15) 0.0685(12) Uani 1 1 d . . . . .
H54A H 0.131538 0.467504 0.115022 0.103 Uiso 1 1 calc R U . . .
H54B H 0.049108 0.510529 0.127207 0.103 Uiso 1 1 calc R U . . .
H54C H 0.111294 0.481483 0.167806 0.103 Uiso 1 1 calc R U . . .
C29A C 0.3132(3) 0.8193(3) 0.4500(2) 0.0888(17) Uani 1 1 d . . . . .
C30A C 0.2788(4) 0.8127(3) 0.4987(2) 0.102(2) Uani 1 1 d . . . . .
H30A H 0.216519 0.815535 0.496676 0.152 Uiso 1 1 calc R U . . .
H30B H 0.301784 0.849579 0.518295 0.152 Uiso 1 1 calc R U . . .
H30C H 0.296126 0.768702 0.512060 0.152 Uiso 1 1 calc R U . . .
C31A C 0.4107(3) 0.8174(4) 0.4543(3) 0.139(3) Uani 1 1 d . . . . .
H31A H 0.429312 0.774497 0.468739 0.208 Uiso 1 1 calc R U . . .
H31B H 0.431387 0.855697 0.473399 0.208 Uiso 1 1 calc R U . . .
H31C H 0.433701 0.820929 0.423526 0.208 Uiso 1 1 calc R U . . .
C32A C 0.2853(4) 0.8889(3) 0.4294(2) 0.108(2) Uani 1 1 d . . . . .
H32A H 0.312095 0.895834 0.399846 0.163 Uiso 1 1 calc R U . . .
H32B H 0.302975 0.925377 0.450849 0.163 Uiso 1 1 calc R U . . .
H32C H 0.223304 0.889709 0.424384 0.163 Uiso 1 1 calc R U . . .
Na1 Na 0.83233(9) 0.75621(8) 0.50646(5) 0.0582(4) Uani 1 1 d D . . . .
O10 O 0.6912(14) 0.4093(9) 0.3722(7) 0.218(6) Uani 0.481(11) 1 d D U P A 1
C84 C 0.6951(15) 0.3488(12) 0.3463(7) 0.191(7) Uani 0.481(11) 1 d D U P A 1
H84A H 0.747188 0.322530 0.354808 0.229 Uiso 0.481(11) 1 calc R U P A 1
H84B H 0.693293 0.358341 0.312748 0.229 Uiso 0.481(11) 1 calc R U P A 1
C85 C 0.6143(16) 0.3105(13) 0.3603(7) 0.195(7) Uani 0.481(11) 1 d D U P A 1
H85A H 0.561330 0.333651 0.349182 0.234 Uiso 0.481(11) 1 calc R U P A 1
H85B H 0.613678 0.262462 0.349972 0.234 Uiso 0.481(11) 1 calc R U P A 1
C86 C 0.6300(18) 0.3171(11) 0.4103(6) 0.181(7) Uani 0.481(11) 1 d D U P A 1
H86A H 0.670449 0.282053 0.422295 0.217 Uiso 0.481(11) 1 calc R U P A 1
H86B H 0.576444 0.313588 0.426770 0.217 Uiso 0.481(11) 1 calc R U P A 1
C87 C 0.6671(18) 0.3862(12) 0.4148(6) 0.188(7) Uani 0.481(11) 1 d D U P A 1
H87A H 0.624685 0.417731 0.427257 0.225 Uiso 0.481(11) 1 calc R U P A 1
H87B H 0.717293 0.385086 0.436696 0.225 Uiso 0.481(11) 1 calc R U P A 1
O11 O 0.4690(10) 0.5716(7) 0.3960(4) 0.212(5) Uani 0.636(8) 1 d D U P B 1
C79 C 0.4754(15) 0.6397(8) 0.4070(5) 0.185(6) Uani 0.636(8) 1 d D U P B 1
H79A H 0.418394 0.661234 0.404705 0.222 Uiso 0.636(8) 1 calc R U P B 1
H79B H 0.512352 0.663178 0.385290 0.222 Uiso 0.636(8) 1 calc R U P B 1
C80 C 0.5124(15) 0.6459(7) 0.4552(5) 0.195(6) Uani 0.636(8) 1 d D U P B 1
H80A H 0.575265 0.648408 0.455851 0.234 Uiso 0.636(8) 1 calc R U P B 1
H80B H 0.489623 0.686057 0.471186 0.234 Uiso 0.636(8) 1 calc R U P B 1
C81 C 0.4828(15) 0.5821(9) 0.4750(4) 0.190(6) Uani 0.636(8) 1 d D U P B 1
H81A H 0.421178 0.582833 0.480483 0.227 Uiso 0.636(8) 1 calc R U P B 1
H81B H 0.515465 0.569638 0.503790 0.227 Uiso 0.636(8) 1 calc R U P B 1
C82 C 0.5048(18) 0.5353(7) 0.4330(6) 0.212(7) Uani 0.636(8) 1 d D U P B 1
H82A H 0.567068 0.530194 0.430583 0.254 Uiso 0.636(8) 1 calc R U P B 1
H82B H 0.478603 0.489656 0.435471 0.254 Uiso 0.636(8) 1 calc R U P B 1
O4 O 0.7384(6) 0.6875(6) 0.5494(3) 0.088(3) Uani 0.498(7) 1 d D U P C 1
C55 C 0.7246(7) 0.6892(10) 0.5971(3) 0.126(4) Uani 0.498(7) 1 d D U P C 1
H55A H 0.744684 0.733014 0.610471 0.152 Uiso 0.498(7) 1 calc R U P C 1
H55B H 0.756402 0.651847 0.613070 0.152 Uiso 0.498(7) 1 calc R U P C 1
C56 C 0.6325(10) 0.6812(13) 0.6034(5) 0.131(5) Uani 0.498(7) 1 d D U P C 1
H56A H 0.608207 0.723119 0.616419 0.158 Uiso 0.498(7) 1 calc R U P C 1
H56B H 0.621467 0.642514 0.624194 0.158 Uiso 0.498(7) 1 calc R U P C 1
C57 C 0.5954(7) 0.6679(9) 0.5561(5) 0.121(4) Uani 0.498(7) 1 d D U P C 1
H57A H 0.567810 0.709324 0.542854 0.145 Uiso 0.498(7) 1 calc R U P C 1
H57B H 0.553077 0.630647 0.556254 0.145 Uiso 0.498(7) 1 calc R U P C 1
C58 C 0.6711(6) 0.6480(6) 0.5294(4) 0.080(3) Uani 0.498(7) 1 d D U P C 1
H58A H 0.683165 0.598719 0.532755 0.096 Uiso 0.498(7) 1 calc R U P C 1
H58B H 0.661614 0.658787 0.496171 0.096 Uiso 0.498(7) 1 calc R U P C 1
O5 O 0.8413(8) 0.8424(6) 0.5652(3) 0.069(2) Uani 0.63(2) 1 d D U P C 1
C59 C 0.7964(10) 0.9047(7) 0.5655(4) 0.084(3) Uani 0.63(2) 1 d D U P C 1
H59A H 0.737711 0.898157 0.552419 0.101 Uiso 0.63(2) 1 calc R U P C 1
H59B H 0.825054 0.938842 0.546357 0.101 Uiso 0.63(2) 1 calc R U P C 1
C60 C 0.7943(14) 0.9296(9) 0.6152(5) 0.117(5) Uani 0.63(2) 1 d D U P C 1
H60A H 0.828975 0.971335 0.619788 0.140 Uiso 0.63(2) 1 calc R U P C 1
H60B H 0.735204 0.939356 0.623612 0.140 Uiso 0.63(2) 1 calc R U P C 1
C61 C 0.8302(11) 0.8733(8) 0.6424(4) 0.103(4) Uani 0.63(2) 1 d D U P C 1
H61A H 0.784381 0.845049 0.654902 0.123 Uiso 0.63(2) 1 calc R U P C 1
H61B H 0.866915 0.890511 0.668518 0.123 Uiso 0.63(2) 1 calc R U P C 1
C62 C 0.8815(10) 0.8325(9) 0.6097(4) 0.101(4) Uani 0.63(2) 1 d D U P C 1
H62A H 0.941052 0.848857 0.610231 0.121 Uiso 0.63(2) 1 calc R U P C 1
H62B H 0.881387 0.783694 0.618133 0.121 Uiso 0.63(2) 1 calc R U P C 1
O6 O 0.9593(13) 0.6997(16) 0.5392(14) 0.066(4) Uani 0.321(19) 1 d D U P C 1
C63 C 1.0369(14) 0.7357(12) 0.5432(8) 0.067(5) Uani 0.321(19) 1 d D U P C 1
H63A H 1.026197 0.783679 0.551751 0.081 Uiso 0.321(19) 1 calc R U P C 1
H63B H 1.064894 0.735272 0.513325 0.081 Uiso 0.321(19) 1 calc R U P C 1
C64 C 1.0933(10) 0.7027(10) 0.5796(7) 0.079(5) Uani 0.321(19) 1 d D U P C 1
H64A H 1.143982 0.682268 0.565956 0.095 Uiso 0.321(19) 1 calc R U P C 1
H64B H 1.112244 0.735959 0.603549 0.095 Uiso 0.321(19) 1 calc R U P C 1
C65 C 1.0389(15) 0.6494(15) 0.5992(8) 0.097(6) Uani 0.321(19) 1 d D U P C 1
H65A H 1.009739 0.666589 0.626430 0.116 Uiso 0.321(19) 1 calc R U P C 1
H65B H 1.072486 0.608497 0.608140 0.116 Uiso 0.321(19) 1 calc R U P C 1
C66 C 0.9764(14) 0.6344(12) 0.5598(9) 0.074(4) Uani 0.321(19) 1 d D U P C 1
H66A H 1.001278 0.602925 0.537360 0.088 Uiso 0.321(19) 1 calc R U P C 1
H66B H 0.923733 0.613860 0.571070 0.088 Uiso 0.321(19) 1 calc R U P C 1
O7 O 0.9387(11) 0.8263(7) 0.4720(5) 0.066(2) Uani 0.79(2) 1 d D U P C 1
C67 C 0.9662(5) 0.8945(4) 0.4815(3) 0.0583(18) Uani 0.79(2) 1 d D U P C 1
H67A H 0.973695 0.902182 0.515168 0.070 Uiso 0.79(2) 1 calc R U P C 1
H67B H 0.924110 0.927675 0.468501 0.070 Uiso 0.79(2) 1 calc R U P C 1
C68 C 1.0491(7) 0.9016(6) 0.4588(4) 0.080(3) Uani 0.79(2) 1 d D U P C 1
H68A H 1.097194 0.885626 0.479160 0.096 Uiso 0.79(2) 1 calc R U P C 1
H68B H 1.059457 0.949267 0.449447 0.096 Uiso 0.79(2) 1 calc R U P C 1
C69 C 1.0349(8) 0.8549(7) 0.4164(4) 0.083(3) Uani 0.79(2) 1 d D U P C 1
H69A H 1.001849 0.878275 0.391242 0.100 Uiso 0.79(2) 1 calc R U P C 1
H69B H 1.089663 0.839045 0.404751 0.100 Uiso 0.79(2) 1 calc R U P C 1
C70 C 0.9863(8) 0.7980(5) 0.4354(4) 0.089(3) Uani 0.79(2) 1 d D U P C 1
H70A H 0.947489 0.777977 0.411240 0.107 Uiso 0.79(2) 1 calc R U P C 1
H70B H 1.025365 0.761979 0.447538 0.107 Uiso 0.79(2) 1 calc R U P C 1
O8 O 0.7256(4) 0.8224(5) 0.4645(3) 0.075(2) Uani 0.835(19) 1 d D U P C 1
C71 C 0.6396(5) 0.8104(5) 0.4540(3) 0.079(2) Uani 0.835(19) 1 d D U P C 1
H71A H 0.604061 0.838343 0.474031 0.095 Uiso 0.835(19) 1 calc R U P C 1
H71B H 0.625900 0.761758 0.458954 0.095 Uiso 0.835(19) 1 calc R U P C 1
C72 C 0.6225(6) 0.8297(8) 0.4031(4) 0.075(3) Uani 0.835(19) 1 d D U P C 1
H72A H 0.607835 0.788964 0.384202 0.090 Uiso 0.835(19) 1 calc R U P C 1
H72B H 0.575513 0.863092 0.399631 0.090 Uiso 0.835(19) 1 calc R U P C 1
C73 C 0.7055(5) 0.8605(5) 0.3892(3) 0.077(2) Uani 0.835(19) 1 d D U P C 1
H73A H 0.741340 0.826872 0.373556 0.092 Uiso 0.835(19) 1 calc R U P C 1
H73B H 0.696282 0.900759 0.369008 0.092 Uiso 0.835(19) 1 calc R U P C 1
C74 C 0.7433(6) 0.8799(5) 0.4361(3) 0.088(3) Uani 0.835(19) 1 d D U P C 1
H74A H 0.805404 0.887654 0.435054 0.105 Uiso 0.835(19) 1 calc R U P C 1
H74B H 0.716155 0.921580 0.447802 0.105 Uiso 0.835(19) 1 calc R U P C 1
O9 O 0.8302(11) 0.6652(5) 0.4498(4) 0.069(2) Uani 0.652(17) 1 d D U P C 1
C75 C 0.8523(10) 0.5972(6) 0.4633(4) 0.088(3) Uani 0.652(17) 1 d D U P C 1
H75A H 0.830482 0.586713 0.494019 0.105 Uiso 0.652(17) 1 calc R U P C 1
H75B H 0.914900 0.591269 0.464830 0.105 Uiso 0.652(17) 1 calc R U P C 1
C76 C 0.8117(10) 0.5517(5) 0.4270(3) 0.097(3) Uani 0.652(17) 1 d D U P C 1
H76A H 0.845273 0.509597 0.423200 0.116 Uiso 0.652(17) 1 calc R U P C 1
H76B H 0.752873 0.539391 0.434537 0.116 Uiso 0.652(17) 1 calc R U P C 1
C77 C 0.8126(10) 0.5954(5) 0.3851(3) 0.089(3) Uani 0.652(17) 1 d D U P C 1
H77A H 0.866880 0.590406 0.369346 0.106 Uiso 0.652(17) 1 calc R U P C 1
H77B H 0.764829 0.583896 0.363035 0.106 Uiso 0.652(17) 1 calc R U P C 1
C78 C 0.8033(8) 0.6652(5) 0.4034(4) 0.079(3) Uani 0.652(17) 1 d D U P C 1
H78A H 0.838143 0.697383 0.386002 0.095 Uiso 0.652(17) 1 calc R U P C 1
H78B H 0.743107 0.679707 0.400104 0.095 Uiso 0.652(17) 1 calc R U P C 1
O4A O 0.7143(6) 0.7088(4) 0.5439(4) 0.081(3) Uani 0.502(7) 1 d D U P C 2
C55A C 0.7138(10) 0.6402(5) 0.5557(6) 0.107(4) Uani 0.502(7) 1 d D U P C 2
H55C H 0.769963 0.626774 0.569591 0.128 Uiso 0.502(7) 1 calc R U P C 2
H55D H 0.701942 0.612045 0.527767 0.128 Uiso 0.502(7) 1 calc R U P C 2
C56A C 0.6468(10) 0.6293(6) 0.5892(5) 0.120(4) Uani 0.502(7) 1 d D U P C 2
H56C H 0.666823 0.598797 0.614607 0.144 Uiso 0.502(7) 1 calc R U P C 2
H56D H 0.594538 0.610134 0.573979 0.144 Uiso 0.502(7) 1 calc R U P C 2
C57A C 0.6323(15) 0.7001(8) 0.6063(6) 0.129(5) Uani 0.502(7) 1 d D U P C 2
H57C H 0.672916 0.711876 0.632157 0.155 Uiso 0.502(7) 1 calc R U P C 2
H57D H 0.573437 0.705910 0.616400 0.155 Uiso 0.502(7) 1 calc R U P C 2
C58A C 0.6476(8) 0.7424(6) 0.5643(5) 0.109(4) Uani 0.502(7) 1 d D U P C 2
H58C H 0.596259 0.743771 0.543242 0.131 Uiso 0.502(7) 1 calc R U P C 2
H58D H 0.663892 0.789498 0.573034 0.131 Uiso 0.502(7) 1 calc R U P C 2
O5A O 0.8201(16) 0.8322(9) 0.5704(5) 0.077(5) Uani 0.37(2) 1 d D U P C 2
C59A C 0.7737(16) 0.8933(12) 0.5721(8) 0.092(6) Uani 0.37(2) 1 d D U P C 2
H59C H 0.713383 0.884071 0.578187 0.110 Uiso 0.37(2) 1 calc R U P C 2
H59D H 0.776357 0.918476 0.542621 0.110 Uiso 0.37(2) 1 calc R U P C 2
C60A C 0.816(2) 0.9334(10) 0.6114(10) 0.095(6) Uani 0.37(2) 1 d D U P C 2
H60C H 0.858145 0.966007 0.599725 0.115 Uiso 0.37(2) 1 calc R U P C 2
H60D H 0.773566 0.958789 0.628703 0.115 Uiso 0.37(2) 1 calc R U P C 2
C61A C 0.8589(17) 0.8807(11) 0.6410(8) 0.097(6) Uani 0.37(2) 1 d D U P C 2
H61C H 0.836022 0.880681 0.672262 0.116 Uiso 0.37(2) 1 calc R U P C 2
H61D H 0.921044 0.888742 0.643815 0.116 Uiso 0.37(2) 1 calc R U P C 2
C62A C 0.8398(17) 0.8150(9) 0.6169(5) 0.087(5) Uani 0.37(2) 1 d D U P C 2
H62C H 0.889682 0.784272 0.619352 0.104 Uiso 0.37(2) 1 calc R U P C 2
H62D H 0.790889 0.791974 0.630597 0.104 Uiso 0.37(2) 1 calc R U P C 2
O6A O 0.9568(8) 0.7031(8) 0.5448(7) 0.077(4) Uani 0.679(19) 1 d D U P C 2
C63A C 1.0318(9) 0.7383(6) 0.5590(5) 0.087(4) Uani 0.679(19) 1 d D U P C 2
H63C H 1.019522 0.786817 0.565146 0.105 Uiso 0.679(19) 1 calc R U P C 2
H63D H 1.074641 0.735495 0.535097 0.105 Uiso 0.679(19) 1 calc R U P C 2
C64A C 1.0630(8) 0.7027(5) 0.6026(4) 0.093(3) Uani 0.679(19) 1 d D U P C 2
H64C H 1.029420 0.715816 0.629241 0.111 Uiso 0.679(19) 1 calc R U P C 2
H64D H 1.124020 0.711954 0.609835 0.111 Uiso 0.679(19) 1 calc R U P C 2
C65A C 1.0480(7) 0.6291(5) 0.5890(4) 0.084(3) Uani 0.679(19) 1 d D U P C 2
H65C H 1.089851 0.612573 0.567088 0.100 Uiso 0.679(19) 1 calc R U P C 2
H65D H 1.047461 0.598529 0.616128 0.100 Uiso 0.679(19) 1 calc R U P C 2
C66A C 0.9615(9) 0.6382(7) 0.5665(6) 0.111(5) Uani 0.679(19) 1 d D U P C 2
H66C H 0.950489 0.601976 0.543245 0.134 Uiso 0.679(19) 1 calc R U P C 2
H66D H 0.917866 0.634822 0.589951 0.134 Uiso 0.679(19) 1 calc R U P C 2
O7A O 0.934(4) 0.828(3) 0.4698(17) 0.068(7) Uani 0.21(2) 1 d D U P C 2
C67A C 0.984(3) 0.883(2) 0.4870(11) 0.079(8) Uani 0.21(2) 1 d D U P C 2
H67C H 1.022041 0.866855 0.513143 0.095 Uiso 0.21(2) 1 calc R U P C 2
H67D H 0.947754 0.919581 0.498176 0.095 Uiso 0.21(2) 1 calc R U P C 2
C68A C 1.037(3) 0.908(2) 0.4487(14) 0.083(8) Uani 0.21(2) 1 d D U P C 2
H68C H 1.092529 0.925784 0.460604 0.099 Uiso 0.21(2) 1 calc R U P C 2
H68D H 1.006528 0.944471 0.430640 0.099 Uiso 0.21(2) 1 calc R U P C 2
C69A C 1.046(2) 0.844(3) 0.4206(16) 0.077(7) Uani 0.21(2) 1 d D U P C 2
H69C H 1.057961 0.854506 0.388111 0.092 Uiso 0.21(2) 1 calc R U P C 2
H69D H 1.091286 0.814175 0.434101 0.092 Uiso 0.21(2) 1 calc R U P C 2
C70A C 0.960(2) 0.8140(19) 0.4248(11) 0.074(7) Uani 0.21(2) 1 d D U P C 2
H70C H 0.919387 0.834110 0.401467 0.089 Uiso 0.21(2) 1 calc R U P C 2
H70D H 0.961953 0.764184 0.419765 0.089 Uiso 0.21(2) 1 calc R U P C 2
O8A O 0.7279(17) 0.814(3) 0.4573(16) 0.072(7) Uani 0.165(19) 1 d D U P C 2
C71A C 0.648(2) 0.791(3) 0.4398(15) 0.080(8) Uani 0.165(19) 1 d D U P C 2
H71C H 0.604014 0.802700 0.461657 0.096 Uiso 0.165(19) 1 calc R U P C 2
H71D H 0.649062 0.741292 0.435545 0.096 Uiso 0.165(19) 1 calc R U P C 2
C72A C 0.629(3) 0.826(3) 0.3944(16) 0.063(7) Uani 0.165(19) 1 d D U P C 2
H72C H 0.634430 0.793384 0.368459 0.075 Uiso 0.165(19) 1 calc R U P C 2
H72D H 0.571252 0.845242 0.393019 0.075 Uiso 0.165(19) 1 calc R U P C 2
C73A C 0.695(2) 0.881(2) 0.3924(15) 0.076(8) Uani 0.165(19) 1 d D U P C 2
H73C H 0.714061 0.886613 0.360622 0.092 Uiso 0.165(19) 1 calc R U P C 2
H73D H 0.672394 0.924595 0.403476 0.092 Uiso 0.165(19) 1 calc R U P C 2
C74A C 0.7648(15) 0.8548(16) 0.4240(10) 0.053(6) Uani 0.165(19) 1 d D U P C 2
H74C H 0.805722 0.828005 0.406413 0.063 Uiso 0.165(19) 1 calc R U P C 2
H74D H 0.795689 0.893356 0.439091 0.063 Uiso 0.165(19) 1 calc R U P C 2
O9A O 0.816(2) 0.6689(12) 0.4481(8) 0.079(6) Uani 0.348(17) 1 d D U P C 2
C75A C 0.8623(18) 0.6083(13) 0.4518(8) 0.097(6) Uani 0.348(17) 1 d D U P C 2
H75C H 0.846073 0.582865 0.479553 0.117 Uiso 0.348(17) 1 calc R U P C 2
H75D H 0.923924 0.618676 0.455137 0.117 Uiso 0.348(17) 1 calc R U P C 2
C76A C 0.8445(11) 0.5656(10) 0.4092(8) 0.087(5) Uani 0.348(17) 1 d D U P C 2
H76C H 0.889010 0.571697 0.386483 0.104 Uiso 0.348(17) 1 calc R U P C 2
H76D H 0.839944 0.516640 0.416998 0.104 Uiso 0.348(17) 1 calc R U P C 2
C77A C 0.7613(13) 0.5938(8) 0.3918(7) 0.082(5) Uani 0.348(17) 1 d D U P C 2
H77C H 0.713075 0.570945 0.406249 0.098 Uiso 0.348(17) 1 calc R U P C 2
H77D H 0.754105 0.589768 0.357780 0.098 Uiso 0.348(17) 1 calc R U P C 2
C78A C 0.7692(17) 0.6665(9) 0.4066(9) 0.092(6) Uani 0.348(17) 1 d D U P C 2
H78C H 0.798128 0.693260 0.382982 0.111 Uiso 0.348(17) 1 calc R U P C 2
H78D H 0.712036 0.686352 0.410333 0.111 Uiso 0.348(17) 1 calc R U P C 2
O10A O 0.6088(15) 0.4059(10) 0.3646(7) 0.230(6) Uani 0.519(11) 1 d D U P A 2
C84A C 0.6199(16) 0.3848(14) 0.4104(7) 0.204(7) Uani 0.519(11) 1 d D U P A 2
H84C H 0.569162 0.359685 0.420089 0.245 Uiso 0.519(11) 1 calc R U P A 2
H84D H 0.629265 0.424529 0.431051 0.245 Uiso 0.519(11) 1 calc R U P A 2
C85A C 0.6966(13) 0.3393(13) 0.4123(6) 0.176(6) Uani 0.519(11) 1 d D U P A 2
H85C H 0.749732 0.364897 0.407522 0.211 Uiso 0.519(11) 1 calc R U P A 2
H85D H 0.702138 0.313474 0.441576 0.211 Uiso 0.519(11) 1 calc R U P A 2
C86A C 0.6732(16) 0.2956(9) 0.3731(7) 0.182(6) Uani 0.519(11) 1 d D U P A 2
H86C H 0.627935 0.262766 0.380296 0.218 Uiso 0.519(11) 1 calc R U P A 2
H86D H 0.722823 0.271004 0.361462 0.218 Uiso 0.519(11) 1 calc R U P A 2
C87A C 0.6408(19) 0.3519(13) 0.3397(6) 0.204(7) Uani 0.519(11) 1 d D U P A 2
H87C H 0.688014 0.368004 0.321035 0.244 Uiso 0.519(11) 1 calc R U P A 2
H87D H 0.595554 0.333379 0.318342 0.244 Uiso 0.519(11) 1 calc R U P A 2
O11A O 0.5682(12) 0.6079(12) 0.4198(7) 0.182(6) Uani 0.364(8) 1 d D U P B 2
C79A C 0.5531(15) 0.5637(16) 0.4567(10) 0.190(8) Uani 0.364(8) 1 d D U P B 2
H79C H 0.565655 0.586479 0.486757 0.228 Uiso 0.364(8) 1 calc R U P B 2
H79D H 0.588662 0.522213 0.455114 0.228 Uiso 0.364(8) 1 calc R U P B 2
C80A C 0.4583(16) 0.5459(14) 0.4508(13) 0.197(8) Uani 0.364(8) 1 d D U P B 2
H80C H 0.443328 0.522265 0.421343 0.236 Uiso 0.364(8) 1 calc R U P B 2
H80D H 0.436727 0.520111 0.477215 0.236 Uiso 0.364(8) 1 calc R U P B 2
C81A C 0.4330(16) 0.6189(15) 0.4506(11) 0.184(7) Uani 0.364(8) 1 d D U P B 2
H81C H 0.448703 0.642033 0.480096 0.221 Uiso 0.364(8) 1 calc R U P B 2
H81D H 0.371616 0.625386 0.442688 0.221 Uiso 0.364(8) 1 calc R U P B 2
C82A C 0.4890(18) 0.6404(16) 0.4116(10) 0.170(7) Uani 0.364(8) 1 d D U P B 2
H82C H 0.462968 0.626297 0.381327 0.204 Uiso 0.364(8) 1 calc R U P B 2
H82D H 0.496284 0.690521 0.411472 0.204 Uiso 0.364(8) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 H1A 2.41(4) . ?
Dy1 H1B 2.30(4) . ?
Dy1 H1C 2.41(4) . ?
Dy1 O1 2.1438(19) . ?
Dy1 O2 2.109(2) . ?
Dy1 O3 2.1264(19) . ?
B1 H1A 1.15(4) . ?
B1 H1B 1.11(4) . ?
B1 H1C 1.12(4) . ?
B1 H1D 1.10(4) . ?
O1 C1 1.360(4) . ?
O2 C19 1.347(4) . ?
O3 C37 1.340(4) . ?
C1 C2 1.421(4) . ?
C1 C6 1.426(4) . ?
C2 C3 1.390(4) . ?
C2 C7 1.540(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(4) . ?
C4 C5 1.387(4) . ?
C4 C11 1.536(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.397(4) . ?
C6 C15 1.543(4) . ?
C7 C8 1.536(6) . ?
C7 C9 1.531(5) . ?
C7 C10 1.537(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.532(5) . ?
C11 C13 1.532(6) . ?
C11 C14 1.523(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.539(4) . ?
C15 C17 1.533(5) . ?
C15 C18 1.530(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.423(5) . ?
C19 C24 1.426(5) . ?
C20 C21 1.401(5) . ?
C20 C25 1.535(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(6) . ?
C22 C23 1.392(6) . ?
C22 C29A 1.530(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.390(5) . ?
C24 C33 1.538(6) . ?
C25 C26 1.542(5) . ?
C25 C27 1.533(5) . ?
C25 C28 1.531(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C33 C34 1.544(6) . ?
C33 C35 1.535(6) . ?
C33 C36 1.538(6) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.419(4) . ?
C37 C42 1.426(5) . ?
C38 C39 1.395(5) . ?
C38 C43 1.542(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.385(5) . ?
C40 C41 1.387(5) . ?
C40 C47 1.531(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.383(5) . ?
C42 C51 1.533(5) . ?
C43 C44 1.538(5) . ?
C43 C45 1.533(5) . ?
C43 C46 1.540(5) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.547(6) . ?
C47 C49 1.532(6) . ?
C47 C50 1.539(6) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.535(5) . ?
C51 C53 1.526(5) . ?
C51 C54 1.543(7) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C29A C30A 1.540(8) . ?
C29A C31A 1.532(7) . ?
C29A C32A 1.548(9) . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
Na1 O4 2.392(7) . ?
Na1 O5 2.400(8) . ?
Na1 O6 2.438(12) . ?
Na1 O7 2.417(5) . ?
Na1 O8 2.408(5) . ?
Na1 O9 2.425(7) . ?
Na1 O4A 2.382(8) . ?
Na1 O5A 2.393(11) . ?
Na1 O6A 2.440(7) . ?
Na1 O7A 2.416(14) . ?
Na1 O8A 2.404(14) . ?
Na1 O9A 2.414(11) . ?
O10 C84 1.408(13) . ?
O10 C87 1.385(13) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C85 1.545(13) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.465(13) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C87 1.479(13) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
O11 C79 1.379(13) . ?
O11 C82 1.386(12) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.492(12) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C81 1.462(12) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.577(12) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
O4 C55 1.410(10) . ?
O4 C58 1.416(11) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.476(13) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.488(13) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.500(11) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
O5 C59 1.413(9) . ?
O5 C62 1.422(9) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.523(11) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.458(11) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.504(11) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
O6 C63 1.411(13) . ?
O6 C66 1.435(13) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.494(12) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.481(13) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.502(14) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
O7 C67 1.430(9) . ?
O7 C70 1.437(9) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.494(9) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.539(10) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.474(10) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
O8 C71 1.393(7) . ?
O8 C74 1.432(7) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.536(7) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.511(9) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.510(9) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
O9 C75 1.430(10) . ?
O9 C78 1.390(9) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.501(10) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C77 1.490(10) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.479(10) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
O4A C55A 1.390(10) . ?
O4A C58A 1.394(9) . ?
C55A H55C 0.9900 . ?
C55A H55D 0.9900 . ?
C55A C56A 1.480(11) . ?
C56A H56C 0.9900 . ?
C56A H56D 0.9900 . ?
C56A C57A 1.497(13) . ?
C57A H57C 0.9900 . ?
C57A H57D 0.9900 . ?
C57A C58A 1.500(13) . ?
C58A H58C 0.9900 . ?
C58A H58D 0.9900 . ?
O5A C59A 1.406(12) . ?
O5A C62A 1.410(12) . ?
C59A H59C 0.9900 . ?
C59A H59D 0.9900 . ?
C59A C60A 1.515(14) . ?
C60A H60C 0.9900 . ?
C60A H60D 0.9900 . ?
C60A C61A 1.485(13) . ?
C61A H61C 0.9900 . ?
C61A H61D 0.9900 . ?
C61A C62A 1.490(13) . ?
C62A H62C 0.9900 . ?
C62A H62D 0.9900 . ?
O6A C63A 1.412(9) . ?
O6A C66A 1.422(9) . ?
C63A H63C 0.9900 . ?
C63A H63D 0.9900 . ?
C63A C64A 1.505(10) . ?
C64A H64C 0.9900 . ?
C64A H64D 0.9900 . ?
C64A C65A 1.513(10) . ?
C65A H65C 0.9900 . ?
C65A H65D 0.9900 . ?
C65A C66A 1.491(11) . ?
C66A H66C 0.9900 . ?
C66A H66D 0.9900 . ?
O7A C67A 1.409(14) . ?
O7A C70A 1.412(14) . ?
C67A H67C 0.9900 . ?
C67A H67D 0.9900 . ?
C67A C68A 1.498(14) . ?
C68A H68C 0.9900 . ?
C68A H68D 0.9900 . ?
C68A C69A 1.511(15) . ?
C69A H69C 0.9900 . ?
C69A H69D 0.9900 . ?
C69A C70A 1.490(14) . ?
C70A H70C 0.9900 . ?
C70A H70D 0.9900 . ?
O8A C71A 1.398(14) . ?
O8A C74A 1.407(14) . ?
C71A H71C 0.9900 . ?
C71A H71D 0.9900 . ?
C71A C72A 1.498(14) . ?
C72A H72C 0.9900 . ?
C72A H72D 0.9900 . ?
C72A C73A 1.492(14) . ?
C73A H73C 0.9900 . ?
C73A H73D 0.9900 . ?
C73A C74A 1.489(14) . ?
C74A H74C 0.9900 . ?
C74A H74D 0.9900 . ?
O9A C75A 1.397(13) . ?
O9A C78A 1.380(12) . ?
C75A H75C 0.9900 . ?
C75A H75D 0.9900 . ?
C75A C76A 1.509(13) . ?
C76A H76C 0.9900 . ?
C76A H76D 0.9900 . ?
C76A C77A 1.489(13) . ?
C77A H77C 0.9900 . ?
C77A H77D 0.9900 . ?
C77A C78A 1.496(13) . ?
C78A H78C 0.9900 . ?
C78A H78D 0.9900 . ?
O10A C84A 1.393(13) . ?
O10A C87A 1.390(13) . ?
C84A H84C 0.9900 . ?
C84A H84D 0.9900 . ?
C84A C85A 1.500(13) . ?
C85A H85C 0.9900 . ?
C85A H85D 0.9900 . ?
C85A C86A 1.456(13) . ?
C86A H86C 0.9900 . ?
C86A H86D 0.9900 . ?
C86A C87A 1.541(13) . ?
C87A H87C 0.9900 . ?
C87A H87D 0.9900 . ?
O11A C79A 1.407(13) . ?
O11A C82A 1.411(14) . ?
C79A H79C 0.9900 . ?
C79A H79D 0.9900 . ?
C79A C80A 1.534(14) . ?
C80A H80C 0.9900 . ?
C80A H80D 0.9900 . ?
C80A C81A 1.488(14) . ?
C81A H81C 0.9900 . ?
C81A H81D 0.9900 . ?
C81A C82A 1.525(14) . ?
C82A H82C 0.9900 . ?
C82A H82D 0.9900 . ?

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
H1A Dy1 H1B 45.1(12) . . ?
H1A Dy1 H1C 45.3(12) . . ?
H1B Dy1 H1C 45.1(12) . . ?
O1 Dy1 H1A 92.0(10) . . ?
O1 Dy1 H1B 135.5(10) . . ?
O1 Dy1 H1C 99.4(10) . . ?
O2 Dy1 H1A 98.1(10) . . ?
O2 Dy1 H1B 91.6(10) . . ?
O2 Dy1 H1C 134.9(9) . . ?
O2 Dy1 O1 108.65(8) . . ?
O2 Dy1 O3 105.67(8) . . ?
O3 Dy1 H1A 126.6(9) . . ?
O3 Dy1 H1B 86.5(11) . . ?
O3 Dy1 H1C 86.6(10) . . ?
O3 Dy1 O1 122.76(8) . . ?
H1A B1 H1B 106(3) . . ?
H1A B1 H1C 109(3) . . ?
H1A B1 H1D 109(3) . . ?
H1B B1 H1C 108(3) . . ?
H1B B1 H1D 113(3) . . ?
H1C B1 H1D 111(3) . . ?
C1 O1 Dy1 172.68(19) . . ?
C19 O2 Dy1 170.17(19) . . ?
C37 O3 Dy1 166.1(2) . . ?
O1 C1 C2 120.6(3) . . ?
O1 C1 C6 120.9(3) . . ?
C2 C1 C6 118.5(3) . . ?
C1 C2 C7 123.2(3) . . ?
C3 C2 C1 119.0(3) . . ?
C3 C2 C7 117.8(3) . . ?
C2 C3 H3 118.1 . . ?
C4 C3 C2 123.8(3) . . ?
C4 C3 H3 118.1 . . ?
C3 C4 C5 116.2(3) . . ?
C3 C4 C11 123.0(3) . . ?
C5 C4 C11 120.8(3) . . ?
C4 C5 H5 118.1 . . ?
C4 C5 C6 123.9(3) . . ?
C6 C5 H5 118.1 . . ?
C1 C6 C15 123.4(3) . . ?
C5 C6 C1 118.5(3) . . ?
C5 C6 C15 118.0(3) . . ?
C8 C7 C2 107.5(3) . . ?
C8 C7 C10 107.9(3) . . ?
C9 C7 C2 111.8(3) . . ?
C9 C7 C8 111.9(3) . . ?
C9 C7 C10 105.1(3) . . ?
C10 C7 C2 112.7(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C4 111.8(3) . . ?
C13 C11 C4 108.9(3) . . ?
C13 C11 C12 108.8(3) . . ?
C14 C11 C4 110.5(3) . . ?
C14 C11 C12 108.4(3) . . ?
C14 C11 C13 108.5(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C6 112.4(2) . . ?
C17 C15 C6 112.0(3) . . ?
C17 C15 C16 106.2(3) . . ?
C18 C15 C6 108.2(3) . . ?
C18 C15 C16 107.3(3) . . ?
C18 C15 C17 110.7(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O2 C19 C20 120.3(3) . . ?
O2 C19 C24 120.2(3) . . ?
C20 C19 C24 119.5(3) . . ?
C19 C20 C25 123.0(3) . . ?
C21 C20 C19 117.7(3) . . ?
C21 C20 C25 119.3(3) . . ?
C20 C21 H21 117.8 . . ?
C22 C21 C20 124.3(4) . . ?
C22 C21 H21 117.8 . . ?
C21 C22 C23 116.1(4) . . ?
C21 C22 C29A 119.8(4) . . ?
C23 C22 C29A 124.0(4) . . ?
C22 C23 H23 118.1 . . ?
C24 C23 C22 123.8(4) . . ?
C24 C23 H23 118.1 . . ?
C19 C24 C33 121.7(3) . . ?
C23 C24 C19 118.4(4) . . ?
C23 C24 C33 119.8(3) . . ?
C20 C25 C26 113.0(3) . . ?
C27 C25 C20 110.6(3) . . ?
C27 C25 C26 106.3(3) . . ?
C28 C25 C20 110.0(3) . . ?
C28 C25 C26 107.1(3) . . ?
C28 C25 C27 109.7(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C33 C34 112.6(4) . . ?
C35 C33 C24 111.4(3) . . ?
C35 C33 C34 105.4(4) . . ?
C35 C33 C36 111.8(3) . . ?
C36 C33 C24 109.6(3) . . ?
C36 C33 C34 105.8(4) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O3 C37 C38 121.3(3) . . ?
O3 C37 C42 119.8(3) . . ?
C38 C37 C42 118.9(3) . . ?
C37 C38 C43 122.8(3) . . ?
C39 C38 C37 117.8(3) . . ?
C39 C38 C43 119.3(3) . . ?
C38 C39 H39 118.1 . . ?
C40 C39 C38 123.8(3) . . ?
C40 C39 H39 118.1 . . ?
C39 C40 C41 116.3(3) . . ?
C39 C40 C47 123.6(3) . . ?
C41 C40 C47 120.1(3) . . ?
C40 C41 H41 118.1 . . ?
C42 C41 C40 123.7(3) . . ?
C42 C41 H41 118.1 . . ?
C37 C42 C51 121.5(3) . . ?
C41 C42 C37 118.2(3) . . ?
C41 C42 C51 120.1(3) . . ?
C44 C43 C38 108.9(3) . . ?
C44 C43 C46 106.1(3) . . ?
C45 C43 C38 111.7(3) . . ?
C45 C43 C44 111.1(3) . . ?
C45 C43 C46 106.7(3) . . ?
C46 C43 C38 112.2(3) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C40 C47 C48 112.1(3) . . ?
C40 C47 C49 110.1(3) . . ?
C40 C47 C50 109.1(3) . . ?
C49 C47 C48 107.9(4) . . ?
C49 C47 C50 109.2(4) . . ?
C50 C47 C48 108.3(4) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C42 C51 C52 112.5(3) . . ?
C42 C51 C54 108.1(3) . . ?
C52 C51 C54 107.0(4) . . ?
C53 C51 C42 112.8(3) . . ?
C53 C51 C52 106.0(4) . . ?
C53 C51 C54 110.3(3) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C22 C29A C30A 111.6(4) . . ?
C22 C29A C31A 109.1(4) . . ?
C22 C29A C32A 110.4(5) . . ?
C30A C29A C32A 108.8(4) . . ?
C31A C29A C30A 108.4(5) . . ?
C31A C29A C32A 108.5(5) . . ?
C29A C30A H30A 109.5 . . ?
C29A C30A H30B 109.5 . . ?
C29A C30A H30C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C29A C31A H31A 109.5 . . ?
C29A C31A H31B 109.5 . . ?
C29A C31A H31C 109.5 . . ?
H31A C31A H31B 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C29A C32A H32A 109.5 . . ?
C29A C32A H32B 109.5 . . ?
C29A C32A H32C 109.5 . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
O4 Na1 O5 92.7(4) . . ?
O4 Na1 O6 93.1(8) . . ?
O4 Na1 O7 172.6(5) . . ?
O4 Na1 O8 97.7(3) . . ?
O4 Na1 O9 87.0(5) . . ?
O5 Na1 O6 91.4(11) . . ?
O5 Na1 O7 82.6(4) . . ?
O5 Na1 O8 89.7(4) . . ?
O5 Na1 O9 176.4(5) . . ?
O7 Na1 O6 81.4(9) . . ?
O7 Na1 O9 97.3(5) . . ?
O8 Na1 O6 169.0(8) . . ?
O8 Na1 O7 88.0(6) . . ?
O8 Na1 O9 93.9(4) . . ?
O9 Na1 O6 85.1(11) . . ?
O4A Na1 O5A 78.4(7) . . ?
O4A Na1 O6A 104.5(5) . . ?
O4A Na1 O7A 166.8(19) . . ?
O4A Na1 O8A 85.8(8) . . ?
O4A Na1 O9A 88.9(10) . . ?
O5A Na1 O6A 90.2(7) . . ?
O5A Na1 O7A 93.1(11) . . ?
O5A Na1 O8A 95.1(17) . . ?
O5A Na1 O9A 167.2(12) . . ?
O7A Na1 O6A 85(2) . . ?
O8A Na1 O6A 169.1(10) . . ?
O8A Na1 O7A 85(2) . . ?
O8A Na1 O9A 82.5(18) . . ?
O9A Na1 O6A 94.2(8) . . ?
O9A Na1 O7A 99.2(13) . . ?
C87 O10 C84 102.6(12) . . ?
O10 C84 H84A 111.3 . . ?
O10 C84 H84B 111.3 . . ?
O10 C84 C85 102.4(12) . . ?
H84A C84 H84B 109.2 . . ?
C85 C84 H84A 111.3 . . ?
C85 C84 H84B 111.3 . . ?
C84 C85 H85A 112.5 . . ?
C84 C85 H85B 112.5 . . ?
H85A C85 H85B 110.0 . . ?
C86 C85 C84 96.5(10) . . ?
C86 C85 H85A 112.5 . . ?
C86 C85 H85B 112.5 . . ?
C85 C86 H86A 111.3 . . ?
C85 C86 H86B 111.3 . . ?
C85 C86 C87 102.5(9) . . ?
H86A C86 H86B 109.2 . . ?
C87 C86 H86A 111.3 . . ?
C87 C86 H86B 111.3 . . ?
O10 C87 C86 110.1(9) . . ?
O10 C87 H87A 109.6 . . ?
O10 C87 H87B 109.6 . . ?
C86 C87 H87A 109.6 . . ?
C86 C87 H87B 109.6 . . ?
H87A C87 H87B 108.2 . . ?
C79 O11 C82 107.2(10) . . ?
O11 C79 H79A 110.0 . . ?
O11 C79 H79B 110.0 . . ?
O11 C79 C80 108.5(9) . . ?
H79A C79 H79B 108.4 . . ?
C80 C79 H79A 110.0 . . ?
C80 C79 H79B 110.0 . . ?
C79 C80 H80A 111.7 . . ?
C79 C80 H80B 111.7 . . ?
H80A C80 H80B 109.5 . . ?
C81 C80 C79 100.4(9) . . ?
C81 C80 H80A 111.7 . . ?
C81 C80 H80B 111.7 . . ?
C80 C81 H81A 112.5 . . ?
C80 C81 H81B 112.5 . . ?
C80 C81 C82 96.4(9) . . ?
H81A C81 H81B 110.0 . . ?
C82 C81 H81A 112.5 . . ?
C82 C81 H81B 112.5 . . ?
O11 C82 C81 101.7(10) . . ?
O11 C82 H82A 111.4 . . ?
O11 C82 H82B 111.4 . . ?
C81 C82 H82A 111.4 . . ?
C81 C82 H82B 111.4 . . ?
H82A C82 H82B 109.3 . . ?
C55 O4 Na1 128.6(8) . . ?
C55 O4 C58 105.6(8) . . ?
C58 O4 Na1 124.3(7) . . ?
O4 C55 H55A 110.0 . . ?
O4 C55 H55B 110.0 . . ?
O4 C55 C56 108.3(9) . . ?
H55A C55 H55B 108.4 . . ?
C56 C55 H55A 110.0 . . ?
C56 C55 H55B 110.0 . . ?
C55 C56 H56A 110.8 . . ?
C55 C56 H56B 110.8 . . ?
C55 C56 C57 104.5(9) . . ?
H56A C56 H56B 108.9 . . ?
C57 C56 H56A 110.8 . . ?
C57 C56 H56B 110.8 . . ?
C56 C57 H57A 111.1 . . ?
C56 C57 H57B 111.1 . . ?
C56 C57 C58 103.5(9) . . ?
H57A C57 H57B 109.0 . . ?
C58 C57 H57A 111.1 . . ?
C58 C57 H57B 111.1 . . ?
O4 C58 C57 104.0(9) . . ?
O4 C58 H58A 111.0 . . ?
O4 C58 H58B 111.0 . . ?
C57 C58 H58A 111.0 . . ?
C57 C58 H58B 111.0 . . ?
H58A C58 H58B 109.0 . . ?
C59 O5 Na1 127.0(8) . . ?
C59 O5 C62 108.4(7) . . ?
C62 O5 Na1 123.7(8) . . ?
O5 C59 H59A 110.0 . . ?
O5 C59 H59B 110.0 . . ?
O5 C59 C60 108.4(8) . . ?
H59A C59 H59B 108.4 . . ?
C60 C59 H59A 110.0 . . ?
C60 C59 H59B 110.0 . . ?
C59 C60 H60A 110.9 . . ?
C59 C60 H60B 110.9 . . ?
H60A C60 H60B 108.9 . . ?
C61 C60 C59 104.2(9) . . ?
C61 C60 H60A 110.9 . . ?
C61 C60 H60B 110.9 . . ?
C60 C61 H61A 110.6 . . ?
C60 C61 H61B 110.6 . . ?
C60 C61 C62 105.5(9) . . ?
H61A C61 H61B 108.8 . . ?
C62 C61 H61A 110.6 . . ?
C62 C61 H61B 110.6 . . ?
O5 C62 C61 105.7(8) . . ?
O5 C62 H62A 110.6 . . ?
O5 C62 H62B 110.6 . . ?
C61 C62 H62A 110.6 . . ?
C61 C62 H62B 110.6 . . ?
H62A C62 H62B 108.7 . . ?
C63 O6 Na1 119.6(14) . . ?
C63 O6 C66 105.5(11) . . ?
C66 O6 Na1 134.7(16) . . ?
O6 C63 H63A 109.9 . . ?
O6 C63 H63B 109.9 . . ?
O6 C63 C64 108.9(12) . . ?
H63A C63 H63B 108.3 . . ?
C64 C63 H63A 109.9 . . ?
C64 C63 H63B 109.9 . . ?
C63 C64 H64A 111.0 . . ?
C63 C64 H64B 111.0 . . ?
H64A C64 H64B 109.0 . . ?
C65 C64 C63 104.0(11) . . ?
C65 C64 H64A 111.0 . . ?
C65 C64 H64B 111.0 . . ?
C64 C65 H65A 111.3 . . ?
C64 C65 H65B 111.3 . . ?
C64 C65 C66 102.5(13) . . ?
H65A C65 H65B 109.2 . . ?
C66 C65 H65A 111.3 . . ?
C66 C65 H65B 111.3 . . ?
O6 C66 C65 104.1(14) . . ?
O6 C66 H66A 110.9 . . ?
O6 C66 H66B 110.9 . . ?
C65 C66 H66A 110.9 . . ?
C65 C66 H66B 110.9 . . ?
H66A C66 H66B 109.0 . . ?
C67 O7 Na1 131.5(6) . . ?
C67 O7 C70 109.9(5) . . ?
C70 O7 Na1 118.6(6) . . ?
O7 C67 H67A 110.7 . . ?
O7 C67 H67B 110.7 . . ?
O7 C67 C68 105.3(7) . . ?
H67A C67 H67B 108.8 . . ?
C68 C67 H67A 110.7 . . ?
C68 C67 H67B 110.7 . . ?
C67 C68 H68A 111.5 . . ?
C67 C68 H68B 111.5 . . ?
C67 C68 C69 101.4(7) . . ?
H68A C68 H68B 109.3 . . ?
C69 C68 H68A 111.5 . . ?
C69 C68 H68B 111.5 . . ?
C68 C69 H69A 111.3 . . ?
C68 C69 H69B 111.3 . . ?
H69A C69 H69B 109.2 . . ?
C70 C69 C68 102.3(8) . . ?
C70 C69 H69A 111.3 . . ?
C70 C69 H69B 111.3 . . ?
O7 C70 C69 106.2(7) . . ?
O7 C70 H70A 110.5 . . ?
O7 C70 H70B 110.5 . . ?
C69 C70 H70A 110.5 . . ?
C69 C70 H70B 110.5 . . ?
H70A C70 H70B 108.7 . . ?
C71 O8 Na1 131.8(6) . . ?
C71 O8 C74 102.8(5) . . ?
C74 O8 Na1 124.4(5) . . ?
O8 C71 H71A 110.3 . . ?
O8 C71 H71B 110.3 . . ?
O8 C71 C72 107.1(5) . . ?
H71A C71 H71B 108.6 . . ?
C72 C71 H71A 110.3 . . ?
C72 C71 H71B 110.3 . . ?
C71 C72 H72A 111.0 . . ?
C71 C72 H72B 111.0 . . ?
H72A C72 H72B 109.0 . . ?
C73 C72 C71 103.9(5) . . ?
C73 C72 H72A 111.0 . . ?
C73 C72 H72B 111.0 . . ?
C72 C73 H73A 111.8 . . ?
C72 C73 H73B 111.8 . . ?
H73A C73 H73B 109.5 . . ?
C74 C73 C72 99.8(7) . . ?
C74 C73 H73A 111.8 . . ?
C74 C73 H73B 111.8 . . ?
O8 C74 C73 103.8(7) . . ?
O8 C74 H74A 111.0 . . ?
O8 C74 H74B 111.0 . . ?
C73 C74 H74A 111.0 . . ?
C73 C74 H74B 111.0 . . ?
H74A C74 H74B 109.0 . . ?
C75 O9 Na1 120.4(8) . . ?
C78 O9 Na1 130.5(7) . . ?
C78 O9 C75 108.9(7) . . ?
O9 C75 H75A 110.6 . . ?
O9 C75 H75B 110.6 . . ?
O9 C75 C76 105.9(7) . . ?
H75A C75 H75B 108.7 . . ?
C76 C75 H75A 110.6 . . ?
C76 C75 H75B 110.6 . . ?
C75 C76 H76A 111.4 . . ?
C75 C76 H76B 111.4 . . ?
H76A C76 H76B 109.2 . . ?
C77 C76 C75 102.1(8) . . ?
C77 C76 H76A 111.4 . . ?
C77 C76 H76B 111.4 . . ?
C76 C77 H77A 111.0 . . ?
C76 C77 H77B 111.0 . . ?
H77A C77 H77B 109.0 . . ?
C78 C77 C76 103.6(7) . . ?
C78 C77 H77A 111.0 . . ?
C78 C77 H77B 111.0 . . ?
O9 C78 C77 108.6(7) . . ?
O9 C78 H78A 110.0 . . ?
O9 C78 H78B 110.0 . . ?
C77 C78 H78A 110.0 . . ?
C77 C78 H78B 110.0 . . ?
H78A C78 H78B 108.4 . . ?
C55A O4A Na1 120.3(6) . . ?
C55A O4A C58A 109.9(8) . . ?
C58A O4A Na1 128.7(7) . . ?
O4A C55A H55C 110.0 . . ?
O4A C55A H55D 110.0 . . ?
O4A C55A C56A 108.2(8) . . ?
H55C C55A H55D 108.4 . . ?
C56A C55A H55C 110.0 . . ?
C56A C55A H55D 110.0 . . ?
C55A C56A H56C 111.4 . . ?
C55A C56A H56D 111.4 . . ?
C55A C56A C57A 102.0(10) . . ?
H56C C56A H56D 109.2 . . ?
C57A C56A H56C 111.4 . . ?
C57A C56A H56D 111.4 . . ?
C56A C57A H57C 111.3 . . ?
C56A C57A H57D 111.3 . . ?
C56A C57A C58A 102.3(10) . . ?
H57C C57A H57D 109.2 . . ?
C58A C57A H57C 111.3 . . ?
C58A C57A H57D 111.3 . . ?
O4A C58A C57A 103.6(9) . . ?
O4A C58A H58C 111.0 . . ?
O4A C58A H58D 111.0 . . ?
C57A C58A H58C 111.0 . . ?
C57A C58A H58D 111.0 . . ?
H58C C58A H58D 109.0 . . ?
C59A O5A Na1 128.2(13) . . ?
C59A O5A C62A 105.1(11) . . ?
C62A O5A Na1 124.7(11) . . ?
O5A C59A H59C 110.7 . . ?
O5A C59A H59D 110.7 . . ?
O5A C59A C60A 105.0(11) . . ?
H59C C59A H59D 108.8 . . ?
C60A C59A H59C 110.7 . . ?
C60A C59A H59D 110.7 . . ?
C59A C60A H60C 110.9 . . ?
C59A C60A H60D 110.9 . . ?
H60C C60A H60D 109.0 . . ?
C61A C60A C59A 104.1(11) . . ?
C61A C60A H60C 110.9 . . ?
C61A C60A H60D 110.9 . . ?
C60A C61A H61C 110.8 . . ?
C60A C61A H61D 110.8 . . ?
C60A C61A C62A 104.9(11) . . ?
H61C C61A H61D 108.8 . . ?
C62A C61A H61C 110.8 . . ?
C62A C61A H61D 110.8 . . ?
O5A C62A C61A 105.8(12) . . ?
O5A C62A H62C 110.6 . . ?
O5A C62A H62D 110.6 . . ?
C61A C62A H62C 110.6 . . ?
C61A C62A H62D 110.6 . . ?
H62C C62A H62D 108.7 . . ?
C63A O6A Na1 124.5(9) . . ?
C63A O6A C66A 106.4(7) . . ?
C66A O6A Na1 127.5(9) . . ?
O6A C63A H63C 110.8 . . ?
O6A C63A H63D 110.8 . . ?
O6A C63A C64A 104.7(8) . . ?
H63C C63A H63D 108.9 . . ?
C64A C63A H63C 110.8 . . ?
C64A C63A H63D 110.8 . . ?
C63A C64A H64C 111.6 . . ?
C63A C64A H64D 111.7 . . ?
C63A C64A C65A 100.6(7) . . ?
H64C C64A H64D 109.4 . . ?
C65A C64A H64C 111.7 . . ?
C65A C64A H64D 111.7 . . ?
C64A C65A H65C 112.3 . . ?
C64A C65A H65D 112.3 . . ?
H65C C65A H65D 109.9 . . ?
C66A C65A C64A 97.3(9) . . ?
C66A C65A H65C 112.3 . . ?
C66A C65A H65D 112.3 . . ?
O6A C66A C65A 109.2(8) . . ?
O6A C66A H66C 109.8 . . ?
O6A C66A H66D 109.8 . . ?
C65A C66A H66C 109.8 . . ?
C65A C66A H66D 109.8 . . ?
H66C C66A H66D 108.3 . . ?
C67A O7A Na1 131(2) . . ?
C67A O7A C70A 107.1(13) . . ?
C70A O7A Na1 121(2) . . ?
O7A C67A H67C 110.0 . . ?
O7A C67A H67D 110.0 . . ?
O7A C67A C68A 108.2(15) . . ?
H67C C67A H67D 108.4 . . ?
C68A C67A H67C 110.0 . . ?
C68A C67A H67D 110.0 . . ?
C67A C68A H68C 111.6 . . ?
C67A C68A H68D 111.6 . . ?
C67A C68A C69A 100.9(17) . . ?
H68C C68A H68D 109.4 . . ?
C69A C68A H68C 111.6 . . ?
C69A C68A H68D 111.6 . . ?
C68A C69A H69C 111.7 . . ?
C68A C69A H69D 111.7 . . ?
H69C C69A H69D 109.5 . . ?
C70A C69A C68A 100.1(17) . . ?
C70A C69A H69C 111.7 . . ?
C70A C69A H69D 111.7 . . ?
O7A C70A C69A 107.5(17) . . ?
O7A C70A H70C 110.2 . . ?
O7A C70A H70D 110.2 . . ?
C69A C70A H70C 110.2 . . ?
C69A C70A H70D 110.2 . . ?
H70C C70A H70D 108.5 . . ?
C71A O8A Na1 130(3) . . ?
C71A O8A C74A 108.7(15) . . ?
C74A O8A Na1 112.6(17) . . ?
O8A C71A H71C 110.0 . . ?
O8A C71A H71D 110.0 . . ?
O8A C71A C72A 108.6(13) . . ?
H71C C71A H71D 108.4 . . ?
C72A C71A H71C 110.0 . . ?
C72A C71A H71D 110.0 . . ?
C71A C72A H72C 110.9 . . ?
C71A C72A H72D 110.9 . . ?
H72C C72A H72D 108.9 . . ?
C73A C72A C71A 104.4(15) . . ?
C73A C72A H72C 110.9 . . ?
C73A C72A H72D 110.9 . . ?
C72A C73A H73C 111.2 . . ?
C72A C73A H73D 111.2 . . ?
H73C C73A H73D 109.1 . . ?
C74A C73A C72A 102.8(16) . . ?
C74A C73A H73C 111.2 . . ?
C74A C73A H73D 111.2 . . ?
O8A C74A C73A 107.5(15) . . ?
O8A C74A H74C 110.2 . . ?
O8A C74A H74D 110.2 . . ?
C73A C74A H74C 110.2 . . ?
C73A C74A H74D 110.2 . . ?
H74C C74A H74D 108.5 . . ?
C75A O9A Na1 120.8(13) . . ?
C78A O9A Na1 132.0(14) . . ?
C78A O9A C75A 107.1(10) . . ?
O9A C75A H75C 109.8 . . ?
O9A C75A H75D 109.8 . . ?
O9A C75A C76A 109.5(11) . . ?
H75C C75A H75D 108.2 . . ?
C76A C75A H75C 109.8 . . ?
C76A C75A H75D 109.8 . . ?
C75A C76A H76C 111.5 . . ?
C75A C76A H76D 111.5 . . ?
H76C C76A H76D 109.3 . . ?
C77A C76A C75A 101.4(11) . . ?
C77A C76A H76C 111.5 . . ?
C77A C76A H76D 111.5 . . ?
C76A C77A H77C 111.5 . . ?
C76A C77A H77D 111.5 . . ?
C76A C77A C78A 101.4(11) . . ?
H77C C77A H77D 109.3 . . ?
C78A C77A H77C 111.5 . . ?
C78A C77A H77D 111.5 . . ?
O9A C78A C77A 108.4(12) . . ?
O9A C78A H78C 110.0 . . ?
O9A C78A H78D 110.0 . . ?
C77A C78A H78C 110.0 . . ?
C77A C78A H78D 110.0 . . ?
H78C C78A H78D 108.4 . . ?
C87A O10A C84A 103.7(13) . . ?
O10A C84A H84C 110.5 . . ?
O10A C84A H84D 110.5 . . ?
O10A C84A C85A 106.1(13) . . ?
H84C C84A H84D 108.7 . . ?
C85A C84A H84C 110.5 . . ?
C85A C84A H84D 110.5 . . ?
C84A C85A H85C 112.1 . . ?
C84A C85A H85D 112.1 . . ?
H85C C85A H85D 109.7 . . ?
C86A C85A C84A 98.6(14) . . ?
C86A C85A H85C 112.1 . . ?
C86A C85A H85D 112.1 . . ?
C85A C86A H86C 112.2 . . ?
C85A C86A H86D 112.2 . . ?
C85A C86A C87A 97.6(12) . . ?
H86C C86A H86D 109.8 . . ?
C87A C86A H86C 112.2 . . ?
C87A C86A H86D 112.2 . . ?
O10A C87A C86A 109.7(12) . . ?
O10A C87A H87C 109.7 . . ?
O10A C87A H87D 109.7 . . ?
C86A C87A H87C 109.7 . . ?
C86A C87A H87D 109.7 . . ?
H87C C87A H87D 108.2 . . ?
C79A O11A C82A 103.3(13) . . ?
O11A C79A H79C 110.8 . . ?
O11A C79A H79D 110.8 . . ?
O11A C79A C80A 104.6(15) . . ?
H79C C79A H79D 108.9 . . ?
C80A C79A H79C 110.8 . . ?
C80A C79A H79D 110.8 . . ?
C79A C80A H80C 113.2 . . ?
C79A C80A H80D 113.2 . . ?
H80C C80A H80D 110.6 . . ?
C81A C80A C79A 92.2(15) . . ?
C81A C80A H80C 113.2 . . ?
C81A C80A H80D 113.2 . . ?
C80A C81A H81C 112.5 . . ?
C80A C81A H81D 112.5 . . ?
C80A C81A C82A 96.2(15) . . ?
H81C C81A H81D 110.0 . . ?
C82A C81A H81C 112.5 . . ?
C82A C81A H81D 112.5 . . ?
O11A C82A C81A 106.5(13) . . ?
O11A C82A H82C 110.4 . . ?
O11A C82A H82D 110.4 . . ?
C81A C82A H82C 110.4 . . ?
C81A C82A H82D 110.4 . . ?
H82C C82A H82D 108.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O3 C37 C38 90.5(9) . . . . ?
Dy1 O3 C37 C42 -91.0(9) . . . . ?
O1 C1 C2 C3 176.2(3) . . . . ?
O1 C1 C2 C7 -2.8(5) . . . . ?
O1 C1 C6 C5 -177.2(3) . . . . ?
O1 C1 C6 C15 7.4(4) . . . . ?
O2 C19 C20 C21 175.8(3) . . . . ?
O2 C19 C20 C25 -5.5(5) . . . . ?
O2 C19 C24 C23 -175.7(3) . . . . ?
O2 C19 C24 C33 6.9(5) . . . . ?
O3 C37 C38 C39 -169.5(3) . . . . ?
O3 C37 C38 C43 14.4(5) . . . . ?
O3 C37 C42 C41 169.5(3) . . . . ?
O3 C37 C42 C51 -15.4(5) . . . . ?
C1 C2 C3 C4 1.6(5) . . . . ?
C1 C2 C7 C8 73.1(4) . . . . ?
C1 C2 C7 C9 -50.1(5) . . . . ?
C1 C2 C7 C10 -168.2(4) . . . . ?
C1 C6 C15 C16 -176.3(3) . . . . ?
C1 C6 C15 C17 -56.8(4) . . . . ?
C1 C6 C15 C18 65.4(4) . . . . ?
C2 C1 C6 C5 2.6(4) . . . . ?
C2 C1 C6 C15 -172.8(3) . . . . ?
C2 C3 C4 C5 1.5(5) . . . . ?
C2 C3 C4 C11 178.9(3) . . . . ?
C3 C2 C7 C8 -105.8(4) . . . . ?
C3 C2 C7 C9 130.9(3) . . . . ?
C3 C2 C7 C10 12.8(5) . . . . ?
C3 C4 C5 C6 -2.6(5) . . . . ?
C3 C4 C11 C12 12.7(5) . . . . ?
C3 C4 C11 C13 -107.5(4) . . . . ?
C3 C4 C11 C14 133.4(4) . . . . ?
C4 C5 C6 C1 0.5(5) . . . . ?
C4 C5 C6 C15 176.2(3) . . . . ?
C5 C4 C11 C12 -170.0(3) . . . . ?
C5 C4 C11 C13 69.8(4) . . . . ?
C5 C4 C11 C14 -49.3(5) . . . . ?
C5 C6 C15 C16 8.3(4) . . . . ?
C5 C6 C15 C17 127.7(3) . . . . ?
C5 C6 C15 C18 -110.0(3) . . . . ?
C6 C1 C2 C3 -3.6(4) . . . . ?
C6 C1 C2 C7 177.4(3) . . . . ?
C7 C2 C3 C4 -179.4(3) . . . . ?
C11 C4 C5 C6 180.0(3) . . . . ?
C19 C20 C21 C22 0.9(6) . . . . ?
C19 C20 C25 C26 -174.1(3) . . . . ?
C19 C20 C25 C27 -55.1(4) . . . . ?
C19 C20 C25 C28 66.3(4) . . . . ?
C19 C24 C33 C34 176.3(4) . . . . ?
C19 C24 C33 C35 -65.5(4) . . . . ?
C19 C24 C33 C36 58.8(5) . . . . ?
C20 C19 C24 C23 3.9(5) . . . . ?
C20 C19 C24 C33 -173.5(3) . . . . ?
C20 C21 C22 C23 1.9(6) . . . . ?
C20 C21 C22 C29A 179.4(4) . . . . ?
C21 C20 C25 C26 4.6(4) . . . . ?
C21 C20 C25 C27 123.6(4) . . . . ?
C21 C20 C25 C28 -115.0(4) . . . . ?
C21 C22 C23 C24 -1.9(6) . . . . ?
C21 C22 C29A C30A 175.0(5) . . . . ?
C21 C22 C29A C31A -65.3(7) . . . . ?
C21 C22 C29A C32A 53.9(5) . . . . ?
C22 C23 C24 C19 -1.0(6) . . . . ?
C22 C23 C24 C33 176.4(4) . . . . ?
C23 C22 C29A C30A -7.7(7) . . . . ?
C23 C22 C29A C31A 112.0(6) . . . . ?
C23 C22 C29A C32A -128.9(5) . . . . ?
C23 C24 C33 C34 -1.0(6) . . . . ?
C23 C24 C33 C35 117.2(4) . . . . ?
C23 C24 C33 C36 -118.5(4) . . . . ?
C24 C19 C20 C21 -3.8(5) . . . . ?
C24 C19 C20 C25 174.9(3) . . . . ?
C25 C20 C21 C22 -177.9(4) . . . . ?
C37 C38 C39 C40 -3.8(5) . . . . ?
C37 C38 C43 C44 50.3(4) . . . . ?
C37 C38 C43 C45 -72.7(4) . . . . ?
C37 C38 C43 C46 167.5(3) . . . . ?
C37 C42 C51 C52 -173.9(4) . . . . ?
C37 C42 C51 C53 66.2(5) . . . . ?
C37 C42 C51 C54 -56.0(4) . . . . ?
C38 C37 C42 C41 -12.0(5) . . . . ?
C38 C37 C42 C51 163.2(3) . . . . ?
C38 C39 C40 C41 -4.3(5) . . . . ?
C38 C39 C40 C47 177.8(3) . . . . ?
C39 C38 C43 C44 -125.8(3) . . . . ?
C39 C38 C43 C45 111.2(3) . . . . ?
C39 C38 C43 C46 -8.6(4) . . . . ?
C39 C40 C41 C42 4.3(6) . . . . ?
C39 C40 C47 C48 0.6(6) . . . . ?
C39 C40 C47 C49 120.8(4) . . . . ?
C39 C40 C47 C50 -119.4(4) . . . . ?
C40 C41 C42 C37 3.8(6) . . . . ?
C40 C41 C42 C51 -171.5(4) . . . . ?
C41 C40 C47 C48 -177.3(4) . . . . ?
C41 C40 C47 C49 -57.1(5) . . . . ?
C41 C40 C47 C50 62.8(5) . . . . ?
C41 C42 C51 C52 1.1(6) . . . . ?
C41 C42 C51 C53 -118.7(4) . . . . ?
C41 C42 C51 C54 119.1(4) . . . . ?
C42 C37 C38 C39 12.0(5) . . . . ?
C42 C37 C38 C43 -164.2(3) . . . . ?
C43 C38 C39 C40 172.4(3) . . . . ?
C47 C40 C41 C42 -177.7(4) . . . . ?
C29A C22 C23 C24 -179.2(4) . . . . ?
Na1 O4 C55 C56 139.0(14) . . . . ?
Na1 O4 C58 C57 -129.3(10) . . . . ?
Na1 O5 C59 C60 158.2(14) . . . . ?
Na1 O5 C62 C61 -145.1(14) . . . . ?
Na1 O6 C63 C64 158(2) . . . . ?
Na1 O6 C66 C65 -140(3) . . . . ?
Na1 O7 C67 C68 164.0(14) . . . . ?
Na1 O7 C70 C69 170.9(13) . . . . ?
Na1 O8 C71 C72 -135.8(9) . . . . ?
Na1 O8 C74 C73 121.7(9) . . . . ?
Na1 O9 C75 C76 157.6(11) . . . . ?
Na1 O9 C78 C77 -177.8(11) . . . . ?
Na1 O4A C55A C56A 164.3(10) . . . . ?
Na1 O4A C58A C57A -141.7(12) . . . . ?
Na1 O5A C59A C60A -157(2) . . . . ?
Na1 O5A C62A C61A 157(2) . . . . ?
Na1 O6A C63A C64A 146.0(12) . . . . ?
Na1 O6A C66A C65A -175.1(13) . . . . ?
Na1 O7A C67A C68A 179(5) . . . . ?
Na1 O7A C70A C69A -154(5) . . . . ?
Na1 O8A C71A C72A -150(4) . . . . ?
Na1 O8A C74A C73A 173(4) . . . . ?
Na1 O9A C75A C76A -176(2) . . . . ?
Na1 O9A C78A C77A -163(3) . . . . ?
O10 C84 C85 C86 -51(2) . . . . ?
C84 O10 C87 C86 -18(3) . . . . ?
C84 C85 C86 C87 37(3) . . . . ?
C85 C86 C87 O10 -14(3) . . . . ?
C87 O10 C84 C85 43(3) . . . . ?
O11 C79 C80 C81 -29(3) . . . . ?
C79 O11 C82 C81 32(2) . . . . ?
C79 C80 C81 C82 44(2) . . . . ?
C80 C81 C82 O11 -48.7(19) . . . . ?
C82 O11 C79 C80 -4(3) . . . . ?
O4 C55 C56 C57 5(2) . . . . ?
C55 O4 C58 C57 37.8(16) . . . . ?
C55 C56 C57 C58 17(2) . . . . ?
C56 C57 C58 O4 -33.7(18) . . . . ?
C58 O4 C55 C56 -27(2) . . . . ?
O5 C59 C60 C61 -7.4(18) . . . . ?
C59 O5 C62 C61 24(2) . . . . ?
C59 C60 C61 C62 21.6(18) . . . . ?
C60 C61 C62 O5 -29(2) . . . . ?
C62 O5 C59 C60 -10.9(19) . . . . ?
O6 C63 C64 C65 -5(3) . . . . ?
C63 O6 C66 C65 35(3) . . . . ?
C63 C64 C65 C66 26(3) . . . . ?
C64 C65 C66 O6 -38(3) . . . . ?
C66 O6 C63 C64 -19(4) . . . . ?
O7 C67 C68 C69 32.8(17) . . . . ?
C67 O7 C70 C69 -9.6(18) . . . . ?
C67 C68 C69 C70 -38.0(18) . . . . ?
C68 C69 C70 O7 29.6(19) . . . . ?
C70 O7 C67 C68 -15.5(17) . . . . ?
O8 C71 C72 C73 -6.1(12) . . . . ?
C71 O8 C74 C73 -48.2(13) . . . . ?
C71 C72 C73 C74 -21.6(12) . . . . ?
C72 C73 C74 O8 42.7(13) . . . . ?
C74 O8 C71 C72 33.1(11) . . . . ?
O9 C75 C76 C77 30.8(16) . . . . ?
C75 O9 C78 C77 -3.3(16) . . . . ?
C75 C76 C77 C78 -31.9(15) . . . . ?
C76 C77 C78 O9 22.8(16) . . . . ?
C78 O9 C75 C76 -17.6(17) . . . . ?
O4A C55A C56A C57A -18(2) . . . . ?
C55A O4A C58A C57A 26.5(19) . . . . ?
C55A C56A C57A C58A 33(2) . . . . ?
C56A C57A C58A O4A -36.9(19) . . . . ?
C58A O4A C55A C56A -5(2) . . . . ?
O5A C59A C60A C61A -24(3) . . . . ?
C59A O5A C62A C61A -38(3) . . . . ?
C59A C60A C61A C62A 1(3) . . . . ?
C60A C61A C62A O5A 22(3) . . . . ?
C62A O5A C59A C60A 38(3) . . . . ?
O6A C63A C64A C65A 41.9(14) . . . . ?
C63A O6A C66A C65A -9(2) . . . . ?
C63A C64A C65A C66A -44.0(13) . . . . ?
C64A C65A C66A O6A 33.8(19) . . . . ?
C66A O6A C63A C64A -20.8(19) . . . . ?
O7A C67A C68A C69A -29(6) . . . . ?
C67A O7A C70A C69A 19(7) . . . . ?
C67A C68A C69A C70A 38(4) . . . . ?
C68A C69A C70A O7A -36(5) . . . . ?
C70A O7A C67A C68A 7(7) . . . . ?
O8A C71A C72A C73A -12(6) . . . . ?
C71A O8A C74A C73A 22(6) . . . . ?
C71A C72A C73A C74A 24(5) . . . . ?
C72A C73A C74A O8A -29(5) . . . . ?
C74A O8A C71A C72A -6(7) . . . . ?
O9A C75A C76A C77A -22(3) . . . . ?
C75A O9A C78A C77A 21(4) . . . . ?
C75A C76A C77A C78A 32(2) . . . . ?
C76A C77A C78A O9A -34(3) . . . . ?
C78A O9A C75A C76A 1(4) . . . . ?
O10A C84A C85A C86A -49(3) . . . . ?
C84A O10A C87A C86A 0(3) . . . . ?
C84A C85A C86A C87A 43(2) . . . . ?
C85A C86A C87A O10A -29(3) . . . . ?
C87A O10A C84A C85A 30(3) . . . . ?
O11A C79A C80A C81A -55(3) . . . . ?
C79A O11A C82A C81A 8(4) . . . . ?
C79A C80A C81A C82A 55(2) . . . . ?
C80A C81A C82A O11A -43(3) . . . . ?
C82A O11A C79A C80A 29(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.208
_oxdiff_exptl_absorpt_empirical_full_min 0.765
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_exptl_crystal_preparation       'Magnetic properties'
