# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

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

data_1Y
_database_code_depnum_ccdc_archive 'CCDC 2043760'
loop_
_audit_author_name
_audit_author_address
'Ashley Wooles'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2020-11-11 deposited with the CCDC.	2020-12-11 downloaded from the CCDC.
;
_manchester_internal_diff_code   ASTL440
_manchester_internal_STL_name    YLTH26
_manchester_internal_coll_client LTH
_manchester_internal_coll_date   28/02/2019
_manchester_internal_process_date 01/03/2019
_manchester_internal_process_user LTH
_manchester_internal_solution_date 01/05/2019
_manchester_internal_solution_user LTH
_manchester_internal_refinement_date 13/03/2020
_manchester_internal_refinement_user LTH/AW
_manchester_internal_validation_date 01/05/2019
_manchester_internal_validation_user LTH/AW
_manchester_internal_archive_date 13/03/2020
_manchester_internal_archive_user aw
_refine_special_details          
;
The C-C distances in the benzene lattice solvent were restrained to be approximately 1.39A.
The B-H distances in the BH4 group were restrained to be approximately 1.05 A and the H-H distances restrained to be approximately equal.
Enhanced rigid bond and similarity thermal restraints were applied to the lattice solvent to aid refinement.'
;

_vrf_PLAT910_1Y                  
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 16 Note
RESPONSE: Missing reflections at low angle are most likely obscured by
the beam stop.
;
_audit_creation_date             2020-03-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H92 B3 N4 O4 Y, C6 H6'
_chemical_formula_sum            'C66 H98 B3 N4 O4 Y'
_chemical_formula_weight         1132.82
_chemical_melting_point          ?
_chemical_oxdiff_formula         YCHNO4B3
_chemical_oxdiff_usercomment     STL/LTH
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.7081(5)
_cell_length_b                   13.6510(5)
_cell_length_c                   19.4888(8)
_cell_angle_alpha                79.924(3)
_cell_angle_beta                 82.227(4)
_cell_angle_gamma                81.650(3)
_cell_volume                     3272.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10347
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.5270
_cell_measurement_theta_min      3.1990
_shelx_estimated_absorpt_T_max   0.875
_shelx_estimated_absorpt_T_min   0.756
_exptl_absorpt_coefficient_mu    0.938
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.352
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (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_primary    colourless
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -17 7 0.1274
17 3 13 0.1321
-17 -3 -13 0.1321
2 0 -26 0.0732
-2 0 26 0.0732
1 14 -15 0.0952
-1 -14 15 0.0952
2 -18 -8 0.1420
-2 18 8 0.1420
8 17 14 0.1172

_exptl_crystal_size_max          0.316
_exptl_crystal_size_mid          0.284
_exptl_crystal_size_min          0.146
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
-0.9758 -16.9954 7.0325 -0.5622 0.7953 0.0767
17.0059 2.9702 12.8413 -0.0054 -0.0070 1.0096
-17.0059 -2.9702 -12.8413 0.0054 0.0070 -1.0096
1.9330 0.0050 -26.0264 -0.4913 -0.8210 -0.2411
-1.9330 -0.0050 26.0264 0.4913 0.8210 0.2411
0.9571 13.9988 -15.0312 0.2996 -0.9372 -0.1753
-0.9571 -13.9988 15.0312 -0.2996 0.9372 0.1753
1.9831 -17.9949 -7.9988 -0.9255 0.3223 0.0314
-1.9831 17.9949 7.9988 0.9255 -0.3223 -0.0314
8.0172 16.9788 13.9084 0.7793 -0.2842 0.5465

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0779
_diffrn_reflns_av_unetI/netI     0.0969
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.883
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            52698
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.883
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.177
_diffrn_reflns_theta_min         2.668
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  25.00   1.00   38.84    --  -18.77 -99.00  90.00   45
  2  ω    -88.00   3.00   1.00   38.84    --  -18.77 -57.00 -60.00   91
  3  ω    -93.00  31.00   1.00   38.84    --  -18.77 -19.00   0.00  124
  4  ω    -20.00  25.00   1.00   38.84    --  -18.77 -99.00 -60.00   45
  5  ω    -97.00 -34.00   1.00   38.84    --  -18.77 178.00  30.00   63
  6  ω     35.00  98.00   1.00   38.84    --   20.02 178.00 150.00   63
  7  ω    -51.00  52.00   1.00   38.84    --   20.02 -77.00-150.00  103
  8  ω    -20.00  64.00   1.00   38.84    --   20.02 -99.00-172.00   84
  9  ω     -2.00  89.00   1.00   38.84    --   20.02  57.00 -90.00   91
 10  ω     -2.00  23.00   1.00   38.84    --   20.02  57.00-180.00   25
 11  ω    -49.00  42.00   1.00   38.84    --   20.02 -57.00 -30.00   91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0206587000
_diffrn_orient_matrix_UB_12      0.0414425000
_diffrn_orient_matrix_UB_13      0.0173507000
_diffrn_orient_matrix_UB_21      -0.0174361000
_diffrn_orient_matrix_UB_22      -0.0332782000
_diffrn_orient_matrix_UB_23      0.0302445000
_diffrn_orient_matrix_UB_31      0.0499260000
_diffrn_orient_matrix_UB_32      -0.0020107000
_diffrn_orient_matrix_UB_33      0.0129718000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10281
_reflns_number_total             15633
_reflns_odcompleteness_completeness 99.88
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.611
_refine_diff_density_min         -1.046
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     731
_refine_ls_number_reflns         15633
_refine_ls_number_restraints     112
_refine_ls_R_factor_all          0.1122
_refine_ls_R_factor_gt           0.0658
_refine_ls_restrained_S_all      1.041
_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)+(0.0750P)²+1.8665P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1533
_refine_ls_wR_factor_ref         0.1821
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H,H,H,H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C65-C64 = C66-C65 = C66-C61 = C62-C61 = C63-C62 = C64-C63
 1.39 with sigma of 0.01
 B3-H3C = B3-H3B = B3-H3D = B3-H3A
 1.05 with sigma of 0.01
 C62-C66 \\sim C64-C66 \\sim C61-C65 \\sim C61-C63 \\sim C64-C62 \\sim C63-C65
 with sigma of 0.02
 H3D-H3C \\sim H3D-H3B \\sim H3D-H3A \\sim H3C-H3B \\sim H3C-H3A \\sim H3B-H3A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C62 \\sim C61 \\sim C66 \\sim C63 \\sim C65 \\sim C64: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C63, C61, C62, C66, C65, C64
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C21(H21), C24(H24), C33(H33), C36(H36), C47(H47), C50(H50)
5.b Secondary CH2 refined with riding coordinates:
 C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B), C57(H57A,
 H57B), C58(H58A,H58B), C59(H59A,H59B), C60(H60A,H60B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C13(H13), C14(H14), C17(H17), C18(H18), C19(H19),
 C29(H29), C30(H30), C31(H31), C39(H39), C40(H40), C43(H43), C44(H44), C45(H45),
  C61(H61), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66)
5.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C38(H38A,
 H38B,H38C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C51(H51A,H51B,H51C),
 C52(H52A,H52B,H52C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.75401(2) 0.44877(2) 0.34764(2) 0.02814(11) Uani 1 1 d . . . . .
B3 B 0.7274(3) 0.4420(3) 0.47956(17) 0.0247(8) Uani 1 1 d D . . . .
H3A H 0.7875(13) 0.3884(13) 0.4627(11) 0.030 Uiso 1 1 d DR . . . .
H3B H 0.7441(17) 0.5104(10) 0.4566(11) 0.030 Uiso 1 1 d DR . . . .
H3C H 0.6570(11) 0.4273(17) 0.4659(11) 0.030 Uiso 1 1 d DR . . . .
H3D H 0.7235(17) 0.4338(17) 0.5328(5) 0.030 Uiso 1 1 d DR . . . .
O1 O 0.80373(17) 0.32342(16) 0.29838(12) 0.0305(5) Uani 1 1 d . . . . .
O2 O 0.73324(17) 0.58237(16) 0.27679(12) 0.0289(5) Uani 1 1 d . . . . .
O3 O 0.57508(17) 0.42343(17) 0.35070(12) 0.0332(5) Uani 1 1 d . . . . .
O4 O 0.93101(17) 0.47549(19) 0.35370(12) 0.0354(6) Uani 1 1 d . . . . .
N1 N 0.7767(2) 0.1478(2) 0.28651(14) 0.0290(6) Uani 1 1 d . . . . .
N2 N 0.9355(2) 0.2024(2) 0.23737(15) 0.0302(6) Uani 1 1 d . . . . .
N3 N 0.6403(2) 0.7090(2) 0.18739(14) 0.0301(6) Uani 1 1 d . . . . .
N4 N 0.7810(2) 0.7563(2) 0.22990(14) 0.0301(6) Uani 1 1 d . . . . .
C1 C 0.6738(3) 0.1319(2) 0.32227(19) 0.0315(7) Uani 1 1 d . . . . .
C2 C 0.5924(3) 0.1163(3) 0.2840(2) 0.0384(9) Uani 1 1 d . . . . .
C3 C 0.4945(3) 0.0963(3) 0.3217(2) 0.0465(10) Uani 1 1 d . . . . .
H3 H 0.438789 0.083975 0.297599 0.056 Uiso 1 1 calc R . . . .
C4 C 0.4771(3) 0.0940(3) 0.3927(3) 0.0544(12) Uani 1 1 d . . . . .
H4 H 0.409226 0.080997 0.416824 0.065 Uiso 1 1 calc R . . . .
C5 C 0.5560(3) 0.1103(3) 0.4300(2) 0.0484(10) Uani 1 1 d . . . . .
H5 H 0.541893 0.109262 0.479227 0.058 Uiso 1 1 calc R . . . .
C6 C 0.6569(3) 0.1283(3) 0.3954(2) 0.0383(8) Uani 1 1 d . . . . .
C7 C 0.6100(3) 0.1216(3) 0.2049(2) 0.0434(9) Uani 1 1 d . . . . .
H7 H 0.680693 0.081498 0.193801 0.052 Uiso 1 1 calc R . . . .
C8 C 0.6180(4) 0.2281(3) 0.1664(2) 0.0605(12) Uani 1 1 d . . . . .
H8A H 0.549159 0.269612 0.174423 0.091 Uiso 1 1 calc GR . . . .
H8B H 0.636128 0.226834 0.116062 0.091 Uiso 1 1 calc GR . . . .
H8C H 0.673767 0.256240 0.184089 0.091 Uiso 1 1 calc GR . . . .
C9 C 0.5268(3) 0.0754(4) 0.1754(3) 0.0632(13) Uani 1 1 d . . . . .
H9A H 0.522347 0.006892 0.200068 0.095 Uiso 1 1 calc GR . . . .
H9B H 0.547837 0.073990 0.125250 0.095 Uiso 1 1 calc GR . . . .
H9C H 0.456877 0.115704 0.181855 0.095 Uiso 1 1 calc GR . . . .
C10 C 0.7486(3) 0.1360(3) 0.43685(19) 0.0411(9) Uani 1 1 d . . . . .
H10 H 0.789210 0.190683 0.410009 0.049 Uiso 1 1 calc R . . . .
C11 C 0.7112(4) 0.1623(3) 0.5099(2) 0.0605(12) Uani 1 1 d . . . . .
H11A H 0.659777 0.223391 0.506225 0.091 Uiso 1 1 calc GR . . . .
H11B H 0.772887 0.173489 0.531431 0.091 Uiso 1 1 calc GR . . . .
H11C H 0.676863 0.107002 0.538955 0.091 Uiso 1 1 calc GR . . . .
C12 C 0.8257(3) 0.0390(3) 0.4427(2) 0.0486(10) Uani 1 1 d . . . . .
H12A H 0.789355 -0.015299 0.471401 0.073 Uiso 1 1 calc GR . . . .
H12B H 0.887867 0.047998 0.464653 0.073 Uiso 1 1 calc GR . . . .
H12C H 0.849440 0.022011 0.395765 0.073 Uiso 1 1 calc GR . . . .
C13 C 0.8427(3) 0.0705(3) 0.25583(19) 0.0348(8) Uani 1 1 d . . . . .
H13 H 0.824157 0.005675 0.255553 0.042 Uiso 1 1 calc R . . . .
C14 C 0.9356(3) 0.1035(3) 0.22721(19) 0.0348(8) Uani 1 1 d . . . . .
H14 H 0.993053 0.065302 0.203465 0.042 Uiso 1 1 calc R . . . .
C15 C 1.0317(3) 0.2489(3) 0.22184(18) 0.0330(8) Uani 1 1 d . . . . .
C16 C 1.0420(3) 0.3241(3) 0.1646(2) 0.0448(9) Uani 1 1 d . . . . .
C17 C 1.1401(3) 0.3632(3) 0.1479(2) 0.0531(11) Uani 1 1 d . . . . .
H17 H 1.149714 0.414147 0.108367 0.064 Uiso 1 1 calc R . . . .
C18 C 1.2229(3) 0.3282(3) 0.1885(2) 0.0535(11) Uani 1 1 d . . . . .
H18 H 1.289560 0.354056 0.176026 0.064 Uiso 1 1 calc R . . . .
C19 C 1.2101(3) 0.2568(3) 0.2464(2) 0.0483(10) Uani 1 1 d . . . . .
H19 H 1.267448 0.234972 0.274231 0.058 Uiso 1 1 calc R . . . .
C20 C 1.1141(3) 0.2153(3) 0.2655(2) 0.0394(9) Uani 1 1 d . . . . .
C21 C 0.9512(4) 0.3623(4) 0.1197(2) 0.0636(13) Uani 1 1 d . . . . .
H21 H 0.883797 0.345993 0.149694 0.076 Uiso 1 1 calc R . . . .
C22 C 0.9391(5) 0.4758(4) 0.0985(3) 0.0866(18) Uani 1 1 d . . . . .
H22A H 0.924985 0.507807 0.140610 0.130 Uiso 1 1 calc GR . . . .
H22B H 0.879302 0.496881 0.070086 0.130 Uiso 1 1 calc GR . . . .
H22C H 1.005193 0.495845 0.071002 0.130 Uiso 1 1 calc GR . . . .
C23 C 0.9595(7) 0.3097(6) 0.0587(3) 0.128(3) Uani 1 1 d . . . . .
H23A H 1.025794 0.322024 0.028267 0.193 Uiso 1 1 calc GR . . . .
H23B H 0.898026 0.334689 0.032314 0.193 Uiso 1 1 calc GR . . . .
H23C H 0.960159 0.237539 0.074973 0.193 Uiso 1 1 calc GR . . . .
C24 C 1.0980(3) 0.1405(3) 0.3320(2) 0.0477(10) Uani 1 1 d . . . . .
H24 H 1.026603 0.117455 0.333020 0.057 Uiso 1 1 calc R . . . .
C25 C 1.0936(6) 0.1895(4) 0.3965(3) 0.097(2) Uani 1 1 d . . . . .
H25A H 1.162835 0.212276 0.397910 0.145 Uiso 1 1 calc GR . . . .
H25B H 1.077434 0.140921 0.438688 0.145 Uiso 1 1 calc GR . . . .
H25C H 1.037553 0.247115 0.394757 0.145 Uiso 1 1 calc GR . . . .
C26 C 1.1802(4) 0.0481(4) 0.3343(4) 0.0912(19) Uani 1 1 d . . . . .
H26A H 1.187371 0.022430 0.289822 0.137 Uiso 1 1 calc GR . . . .
H26B H 1.157103 -0.003423 0.372833 0.137 Uiso 1 1 calc GR . . . .
H26C H 1.249448 0.065653 0.341883 0.137 Uiso 1 1 calc GR . . . .
C27 C 0.5431(3) 0.6704(3) 0.18251(18) 0.0322(8) Uani 1 1 d . . . . .
C28 C 0.5362(3) 0.6184(3) 0.1281(2) 0.0416(9) Uani 1 1 d . . . . .
C29 C 0.4403(3) 0.5813(3) 0.1257(2) 0.0521(11) Uani 1 1 d . . . . .
H29 H 0.434620 0.544816 0.089326 0.062 Uiso 1 1 calc R . . . .
C30 C 0.3540(3) 0.5966(3) 0.1750(2) 0.0504(11) Uani 1 1 d . . . . .
H30 H 0.289372 0.570602 0.172663 0.060 Uiso 1 1 calc R . . . .
C31 C 0.3610(3) 0.6494(3) 0.2276(2) 0.0468(10) Uani 1 1 d . . . . .
H31 H 0.300696 0.659686 0.261307 0.056 Uiso 1 1 calc R . . . .
C32 C 0.4545(3) 0.6884(3) 0.2328(2) 0.0382(8) Uani 1 1 d . . . . .
C33 C 0.6287(4) 0.6038(4) 0.0713(2) 0.0584(12) Uani 1 1 d . . . . .
H33 H 0.694069 0.622209 0.086923 0.070 Uiso 1 1 calc R . . . .
C34 C 0.6039(5) 0.6753(5) 0.0035(3) 0.102(2) Uani 1 1 d . . . . .
H34A H 0.542865 0.655817 -0.014377 0.153 Uiso 1 1 calc GR . . . .
H34B H 0.666581 0.671543 -0.031731 0.153 Uiso 1 1 calc GR . . . .
H34C H 0.586587 0.744143 0.013436 0.153 Uiso 1 1 calc GR . . . .
C35 C 0.6523(4) 0.4955(4) 0.0580(3) 0.0780(16) Uani 1 1 d . . . . .
H35A H 0.668252 0.451263 0.101635 0.117 Uiso 1 1 calc GR . . . .
H35B H 0.713935 0.489212 0.022285 0.117 Uiso 1 1 calc GR . . . .
H35C H 0.589678 0.476502 0.041573 0.117 Uiso 1 1 calc GR . . . .
C36 C 0.4611(3) 0.7465(3) 0.2912(2) 0.0440(9) Uani 1 1 d . . . . .
H36 H 0.528348 0.778858 0.279320 0.053 Uiso 1 1 calc R . . . .
C37 C 0.3687(4) 0.8300(3) 0.2974(3) 0.0701(14) Uani 1 1 d . . . . .
H37A H 0.363976 0.872969 0.251787 0.105 Uiso 1 1 calc GR . . . .
H37B H 0.380829 0.869991 0.332064 0.105 Uiso 1 1 calc GR . . . .
H37C H 0.301673 0.800706 0.312388 0.105 Uiso 1 1 calc GR . . . .
C38 C 0.4696(3) 0.6778(3) 0.3612(2) 0.0512(10) Uani 1 1 d . . . . .
H38A H 0.404014 0.646001 0.375161 0.077 Uiso 1 1 calc GR . . . .
H38B H 0.479283 0.717178 0.396864 0.077 Uiso 1 1 calc GR . . . .
H38C H 0.531073 0.626044 0.356590 0.077 Uiso 1 1 calc GR . . . .
C39 C 0.6542(3) 0.8075(3) 0.15666(19) 0.0357(8) Uani 1 1 d . . . . .
H39 H 0.611515 0.848384 0.123540 0.043 Uiso 1 1 calc R . . . .
C40 C 0.7365(3) 0.8352(3) 0.18100(18) 0.0354(8) Uani 1 1 d . . . . .
H40 H 0.761599 0.898767 0.167465 0.043 Uiso 1 1 calc R . . . .
C41 C 0.8666(3) 0.7715(2) 0.26580(18) 0.0307(7) Uani 1 1 d . . . . .
C42 C 0.9655(3) 0.7889(3) 0.22714(19) 0.0347(8) Uani 1 1 d . . . . .
C43 C 1.0461(3) 0.8102(3) 0.2628(2) 0.0435(9) Uani 1 1 d . . . . .
H43 H 1.112922 0.824195 0.237522 0.052 Uiso 1 1 calc R . . . .
C44 C 1.0297(3) 0.8113(3) 0.3342(2) 0.0465(10) Uani 1 1 d . . . . .
H44 H 1.085691 0.824443 0.357710 0.056 Uiso 1 1 calc R . . . .
C45 C 0.9331(3) 0.7934(3) 0.3712(2) 0.0419(9) Uani 1 1 d . . . . .
H45 H 0.923405 0.793921 0.420369 0.050 Uiso 1 1 calc R . . . .
C46 C 0.8484(3) 0.7745(2) 0.33855(19) 0.0337(8) Uani 1 1 d . . . . .
C47 C 0.9886(3) 0.7850(3) 0.1492(2) 0.0409(9) Uani 1 1 d . . . . .
H47 H 0.925532 0.762254 0.133844 0.049 Uiso 1 1 calc R . . . .
C48 C 1.0039(3) 0.8895(3) 0.1071(2) 0.0528(11) Uani 1 1 d . . . . .
H48A H 0.938940 0.936033 0.115595 0.079 Uiso 1 1 calc GR . . . .
H48B H 1.017616 0.884912 0.056931 0.079 Uiso 1 1 calc GR . . . .
H48C H 1.064744 0.913859 0.121793 0.079 Uiso 1 1 calc GR . . . .
C49 C 1.0872(3) 0.7106(3) 0.1324(2) 0.0518(10) Uani 1 1 d . . . . .
H49A H 1.150316 0.731666 0.146719 0.078 Uiso 1 1 calc GR . . . .
H49B H 1.098077 0.708803 0.081860 0.078 Uiso 1 1 calc GR . . . .
H49C H 1.076188 0.643631 0.157841 0.078 Uiso 1 1 calc GR . . . .
C50 C 0.7385(3) 0.7644(3) 0.37882(19) 0.0367(8) Uani 1 1 d . . . . .
H50 H 0.709045 0.709741 0.362251 0.044 Uiso 1 1 calc R . . . .
C51 C 0.7379(3) 0.7373(3) 0.4582(2) 0.0483(10) Uani 1 1 d . . . . .
H51A H 0.788654 0.677035 0.469306 0.072 Uiso 1 1 calc GR . . . .
H51B H 0.665896 0.724505 0.479606 0.072 Uiso 1 1 calc GR . . . .
H51C H 0.758964 0.792985 0.476764 0.072 Uiso 1 1 calc GR . . . .
C52 C 0.6627(3) 0.8618(3) 0.3615(2) 0.0418(9) Uani 1 1 d . . . . .
H52A H 0.690692 0.917390 0.375823 0.063 Uiso 1 1 calc GR . . . .
H52B H 0.591547 0.854013 0.386700 0.063 Uiso 1 1 calc GR . . . .
H52C H 0.657702 0.875893 0.310896 0.063 Uiso 1 1 calc GR . . . .
C53 C 0.5422(3) 0.4166(3) 0.2829(2) 0.0397(9) Uani 1 1 d . . . . .
H53A H 0.597452 0.374056 0.256652 0.048 Uiso 1 1 calc R . . . .
H53B H 0.530890 0.484033 0.254384 0.048 Uiso 1 1 calc R . . . .
C54 C 0.4390(3) 0.3704(3) 0.2991(2) 0.0472(10) Uani 1 1 d . . . . .
H54A H 0.391764 0.394631 0.261648 0.057 Uiso 1 1 calc R . . . .
H54B H 0.452648 0.296318 0.305430 0.057 Uiso 1 1 calc R . . . .
C55 C 0.3912(3) 0.4064(3) 0.3667(2) 0.0516(11) Uani 1 1 d . . . . .
H55A H 0.339432 0.362101 0.393225 0.062 Uiso 1 1 calc R . . . .
H55B H 0.354715 0.475795 0.357748 0.062 Uiso 1 1 calc R . . . .
C56 C 0.4876(3) 0.4014(3) 0.4058(2) 0.0427(9) Uani 1 1 d . . . . .
H56A H 0.475248 0.451645 0.437942 0.051 Uiso 1 1 calc R . . . .
H56B H 0.503515 0.333889 0.433333 0.051 Uiso 1 1 calc R . . . .
C57 C 1.0009(3) 0.4970(3) 0.2898(2) 0.0471(10) Uani 1 1 d . . . . .
H57A H 0.967210 0.553905 0.257933 0.057 Uiso 1 1 calc R . . . .
H57B H 1.017075 0.437777 0.265511 0.057 Uiso 1 1 calc R . . . .
C58 C 1.1010(3) 0.5230(4) 0.3111(3) 0.0662(13) Uani 1 1 d . . . . .
H58A H 1.165077 0.491203 0.284578 0.079 Uiso 1 1 calc R . . . .
H58B H 1.102132 0.596504 0.302293 0.079 Uiso 1 1 calc R . . . .
C59 C 1.0990(3) 0.4848(5) 0.3852(3) 0.0768(16) Uani 1 1 d . . . . .
H59A H 1.135987 0.526430 0.408676 0.092 Uiso 1 1 calc R . . . .
H59B H 1.134077 0.414779 0.392988 0.092 Uiso 1 1 calc R . . . .
C60 C 0.9845(3) 0.4902(4) 0.4121(2) 0.0587(12) Uani 1 1 d . . . . .
H60A H 0.972255 0.437077 0.452922 0.070 Uiso 1 1 calc R . . . .
H60B H 0.957865 0.556279 0.426421 0.070 Uiso 1 1 calc R . . . .
B1 B 0.8347(3) 0.2346(3) 0.27683(19) 0.0275(8) Uani 1 1 d . . . . .
B2 B 0.7202(3) 0.6718(3) 0.2361(2) 0.0293(8) Uani 1 1 d . . . . .
C61 C 0.2368(5) 0.0780(5) 0.0819(4) 0.113(2) Uani 1 1 d D U . . .
H61 H 0.214069 0.140358 0.097947 0.136 Uiso 1 1 calc R . . . .
C62 C 0.2868(6) -0.0028(6) 0.1242(4) 0.130(2) Uani 1 1 d D U . . .
H62 H 0.293357 0.001875 0.171501 0.156 Uiso 1 1 calc R . . . .
C63 C 0.3278(6) -0.0915(6) 0.0976(4) 0.127(2) Uani 1 1 d D U . . .
H63 H 0.370099 -0.142225 0.125462 0.152 Uiso 1 1 calc R . . . .
C64 C 0.3094(6) -0.1077(6) 0.0337(3) 0.127(2) Uani 1 1 d D U . . .
H64 H 0.331591 -0.170227 0.017940 0.152 Uiso 1 1 calc R . . . .
C65 C 0.2554(6) -0.0258(6) -0.0076(3) 0.130(2) Uani 1 1 d D U . . .
H65 H 0.241824 -0.032594 -0.053157 0.156 Uiso 1 1 calc R . . . .
C66 C 0.2215(6) 0.0648(6) 0.0167(4) 0.122(2) Uani 1 1 d D U . . .
H66 H 0.186614 0.118772 -0.013143 0.147 Uiso 1 1 calc R . . . .


_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 H3A 2.32(2) . ?
Y1 H3B 2.40(2) . ?
Y1 H3C 2.45(2) . ?
Y1 O1 2.085(2) . ?
Y1 O2 2.093(2) . ?
Y1 O3 2.340(2) . ?
Y1 O4 2.352(2) . ?
B3 H3A 1.040(9) . ?
B3 H3A 1.040(9) . ?
B3 H3B 1.000(9) . ?
B3 H3C 1.023(9) . ?
B3 H3D 1.019(9) . ?
O1 B1 1.340(4) . ?
O2 B2 1.336(4) . ?
O3 C53 1.461(4) . ?
O3 C56 1.463(4) . ?
O4 C57 1.440(4) . ?
O4 C60 1.458(4) . ?
N1 C1 1.423(4) . ?
N1 C13 1.414(4) . ?
N1 B1 1.457(4) . ?
N2 C14 1.398(4) . ?
N2 C15 1.430(4) . ?
N2 B1 1.455(5) . ?
N3 C27 1.432(4) . ?
N3 C39 1.399(4) . ?
N3 B2 1.461(5) . ?
N4 C40 1.413(4) . ?
N4 C41 1.428(4) . ?
N4 B2 1.458(5) . ?
C1 C2 1.415(5) . ?
C1 C6 1.405(5) . ?
C2 C3 1.394(5) . ?
C2 C7 1.518(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.366(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.379(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.400(5) . ?
C6 C10 1.530(5) . ?
C7 H7 1.0000 . ?
C7 C8 1.525(6) . ?
C7 C9 1.526(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 H10 1.0000 . ?
C10 C11 1.526(5) . ?
C10 C12 1.526(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C14 1.340(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(5) . ?
C15 C20 1.412(5) . ?
C16 C17 1.403(5) . ?
C16 C21 1.519(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.382(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.363(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.397(5) . ?
C20 C24 1.513(6) . ?
C21 H21 1.0000 . ?
C21 C22 1.523(7) . ?
C21 C23 1.478(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.515(6) . ?
C24 C26 1.515(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.393(5) . ?
C27 C32 1.412(5) . ?
C28 C29 1.395(5) . ?
C28 C33 1.519(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.375(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.371(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.393(5) . ?
C32 C36 1.515(5) . ?
C33 H33 1.0000 . ?
C33 C34 1.540(7) . ?
C33 C35 1.526(7) . ?
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 H36 1.0000 . ?
C36 C37 1.521(5) . ?
C36 C38 1.521(6) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39 0.9500 . ?
C39 C40 1.331(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.404(5) . ?
C41 C46 1.412(5) . ?
C42 C43 1.402(5) . ?
C42 C47 1.516(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.381(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.368(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.398(5) . ?
C46 C50 1.519(5) . ?
C47 H47 1.0000 . ?
C47 C48 1.540(5) . ?
C47 C49 1.531(5) . ?
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 H50 1.0000 . ?
C50 C51 1.526(5) . ?
C50 C52 1.538(5) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.509(5) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.505(6) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.516(5) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.497(5) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.445(7) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.474(6) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61 0.9500 . ?
C61 C62 1.386(7) . ?
C61 C66 1.358(7) . ?
C62 H62 0.9500 . ?
C62 C63 1.403(7) . ?
C63 H63 0.9500 . ?
C63 C64 1.358(7) . ?
C64 H64 0.9500 . ?
C64 C65 1.407(7) . ?
C65 H65 0.9500 . ?
C65 C66 1.390(7) . ?
C66 H66 0.9500 . ?

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
H3A Y1 H3B 41.2(3) . . ?
H3A Y1 H3C 40.6(3) . . ?
H3B Y1 H3C 40.2(3) . . ?
O1 Y1 H3A 102.5(3) . . ?
O1 Y1 H3B 143.7(4) . . ?
O1 Y1 H3C 119.2(5) . . ?
O1 Y1 O2 113.01(9) . . ?
O1 Y1 O3 90.33(8) . . ?
O1 Y1 O4 92.57(8) . . ?
O2 Y1 H3A 141.6(4) . . ?
O2 Y1 H3B 101.6(3) . . ?
O2 Y1 H3C 122.4(5) . . ?
O2 Y1 O3 92.07(8) . . ?
O2 Y1 O4 89.82(8) . . ?
O3 Y1 H3A 102.0(5) . . ?
O3 Y1 H3B 99.4(5) . . ?
O3 Y1 H3C 66.0(2) . . ?
O3 Y1 O4 175.61(8) . . ?
O4 Y1 H3A 74.2(5) . . ?
O4 Y1 H3B 76.3(5) . . ?
O4 Y1 H3C 109.7(2) . . ?
H3A B3 H3A 0(2) . . ?
H3A B3 H3B 109.3(9) . . ?
H3A B3 H3B 109.3(9) . . ?
H3A B3 H3C 107.4(9) . . ?
H3A B3 H3C 107.4(9) . . ?
H3A B3 H3D 107.6(9) . . ?
H3A B3 H3D 107.6(9) . . ?
H3B B3 H3C 111.0(9) . . ?
H3B B3 H3D 111.8(9) . . ?
H3C B3 H3D 109.5(9) . . ?
B1 O1 Y1 171.1(2) . . ?
B2 O2 Y1 175.1(2) . . ?
C53 O3 Y1 114.85(19) . . ?
C53 O3 C56 109.2(2) . . ?
C56 O3 Y1 135.5(2) . . ?
C57 O4 Y1 119.4(2) . . ?
C57 O4 C60 108.4(3) . . ?
C60 O4 Y1 131.5(2) . . ?
C1 N1 B1 130.4(3) . . ?
C13 N1 C1 120.9(3) . . ?
C13 N1 B1 108.6(3) . . ?
C14 N2 C15 120.6(3) . . ?
C14 N2 B1 108.9(3) . . ?
C15 N2 B1 129.3(3) . . ?
C27 N3 B2 128.9(3) . . ?
C39 N3 C27 119.7(3) . . ?
C39 N3 B2 109.1(3) . . ?
C40 N4 C41 119.8(3) . . ?
C40 N4 B2 108.1(3) . . ?
C41 N4 B2 131.9(3) . . ?
C2 C1 N1 119.4(3) . . ?
C6 C1 N1 119.0(3) . . ?
C6 C1 C2 121.5(3) . . ?
C1 C2 C7 121.6(3) . . ?
C3 C2 C1 117.4(4) . . ?
C3 C2 C7 120.9(3) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.3(4) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.4(4) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0(4) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C10 120.9(3) . . ?
C5 C6 C1 118.3(4) . . ?
C5 C6 C10 120.6(4) . . ?
C2 C7 H7 106.7 . . ?
C2 C7 C8 112.5(3) . . ?
C2 C7 C9 113.9(4) . . ?
C8 C7 H7 106.7 . . ?
C8 C7 C9 109.8(3) . . ?
C9 C7 H7 106.7 . . ?
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 . . ?
C6 C10 H10 107.6 . . ?
C11 C10 C6 113.7(3) . . ?
C11 C10 H10 107.6 . . ?
C12 C10 C6 110.7(3) . . ?
C12 C10 H10 107.6 . . ?
C12 C10 C11 109.5(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 H13 125.5 . . ?
C14 C13 N1 109.1(3) . . ?
C14 C13 H13 125.5 . . ?
N2 C14 H14 124.9 . . ?
C13 C14 N2 110.1(3) . . ?
C13 C14 H14 124.9 . . ?
C16 C15 N2 119.5(3) . . ?
C16 C15 C20 122.0(3) . . ?
C20 C15 N2 118.4(3) . . ?
C15 C16 C17 118.1(4) . . ?
C15 C16 C21 121.5(3) . . ?
C17 C16 C21 120.4(4) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(4) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.8(4) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.3(4) . . ?
C20 C19 H19 119.4 . . ?
C15 C20 C24 121.6(3) . . ?
C19 C20 C15 117.3(4) . . ?
C19 C20 C24 121.0(3) . . ?
C16 C21 H21 106.5 . . ?
C16 C21 C22 112.5(4) . . ?
C22 C21 H21 106.5 . . ?
C23 C21 C16 112.2(5) . . ?
C23 C21 H21 106.5 . . ?
C23 C21 C22 112.1(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24 106.9 . . ?
C20 C24 C25 111.2(4) . . ?
C20 C24 C26 113.2(4) . . ?
C25 C24 H24 106.9 . . ?
C26 C24 H24 106.9 . . ?
C26 C24 C25 111.2(4) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 N3 120.2(3) . . ?
C28 C27 C32 121.2(3) . . ?
C32 C27 N3 118.6(3) . . ?
C27 C28 C29 118.4(4) . . ?
C27 C28 C33 121.7(3) . . ?
C29 C28 C33 119.9(4) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 C28 121.1(4) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.1(4) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 119.3 . . ?
C30 C31 C32 121.5(4) . . ?
C32 C31 H31 119.3 . . ?
C27 C32 C36 121.3(3) . . ?
C31 C32 C27 117.8(4) . . ?
C31 C32 C36 120.9(3) . . ?
C28 C33 H33 108.2 . . ?
C28 C33 C34 109.2(4) . . ?
C28 C33 C35 112.3(4) . . ?
C34 C33 H33 108.2 . . ?
C35 C33 H33 108.2 . . ?
C35 C33 C34 110.7(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 . . ?
C32 C36 H36 107.2 . . ?
C32 C36 C37 112.6(4) . . ?
C32 C36 C38 111.8(3) . . ?
C37 C36 H36 107.2 . . ?
C37 C36 C38 110.6(3) . . ?
C38 C36 H36 107.2 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N3 C39 H39 125.3 . . ?
C40 C39 N3 109.5(3) . . ?
C40 C39 H39 125.3 . . ?
N4 C40 H40 124.9 . . ?
C39 C40 N4 110.2(3) . . ?
C39 C40 H40 124.9 . . ?
C42 C41 N4 119.1(3) . . ?
C42 C41 C46 121.3(3) . . ?
C46 C41 N4 119.4(3) . . ?
C41 C42 C47 122.9(3) . . ?
C43 C42 C41 118.0(3) . . ?
C43 C42 C47 119.1(3) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 C42 121.0(4) . . ?
C44 C43 H43 119.5 . . ?
C43 C44 H44 119.9 . . ?
C45 C44 C43 120.3(3) . . ?
C45 C44 H44 119.9 . . ?
C44 C45 H45 119.2 . . ?
C44 C45 C46 121.7(4) . . ?
C46 C45 H45 119.2 . . ?
C41 C46 C50 121.0(3) . . ?
C45 C46 C41 117.7(3) . . ?
C45 C46 C50 121.2(3) . . ?
C42 C47 H47 108.0 . . ?
C42 C47 C48 111.2(3) . . ?
C42 C47 C49 112.0(3) . . ?
C48 C47 H47 108.0 . . ?
C49 C47 H47 108.0 . . ?
C49 C47 C48 109.6(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 . . ?
C46 C50 H50 107.5 . . ?
C46 C50 C51 114.7(3) . . ?
C46 C50 C52 110.0(3) . . ?
C51 C50 H50 107.5 . . ?
C51 C50 C52 109.3(3) . . ?
C52 C50 H50 107.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O3 C53 H53A 110.6 . . ?
O3 C53 H53B 110.6 . . ?
O3 C53 C54 105.8(3) . . ?
H53A C53 H53B 108.7 . . ?
C54 C53 H53A 110.6 . . ?
C54 C53 H53B 110.6 . . ?
C53 C54 H54A 111.3 . . ?
C53 C54 H54B 111.3 . . ?
H54A C54 H54B 109.2 . . ?
C55 C54 C53 102.4(3) . . ?
C55 C54 H54A 111.3 . . ?
C55 C54 H54B 111.3 . . ?
C54 C55 H55A 111.1 . . ?
C54 C55 H55B 111.1 . . ?
C54 C55 C56 103.3(3) . . ?
H55A C55 H55B 109.1 . . ?
C56 C55 H55A 111.1 . . ?
C56 C55 H55B 111.1 . . ?
O3 C56 C55 104.5(3) . . ?
O3 C56 H56A 110.9 . . ?
O3 C56 H56B 110.9 . . ?
C55 C56 H56A 110.9 . . ?
C55 C56 H56B 110.9 . . ?
H56A C56 H56B 108.9 . . ?
O4 C57 H57A 110.5 . . ?
O4 C57 H57B 110.5 . . ?
O4 C57 C58 106.1(3) . . ?
H57A C57 H57B 108.7 . . ?
C58 C57 H57A 110.5 . . ?
C58 C57 H57B 110.5 . . ?
C57 C58 H58A 110.6 . . ?
C57 C58 H58B 110.6 . . ?
H58A C58 H58B 108.8 . . ?
C59 C58 C57 105.6(4) . . ?
C59 C58 H58A 110.6 . . ?
C59 C58 H58B 110.6 . . ?
C58 C59 H59A 110.7 . . ?
C58 C59 H59B 110.7 . . ?
C58 C59 C60 105.0(4) . . ?
H59A C59 H59B 108.8 . . ?
C60 C59 H59A 110.7 . . ?
C60 C59 H59B 110.7 . . ?
O4 C60 C59 105.0(3) . . ?
O4 C60 H60A 110.8 . . ?
O4 C60 H60B 110.8 . . ?
C59 C60 H60A 110.8 . . ?
C59 C60 H60B 110.8 . . ?
H60A C60 H60B 108.8 . . ?
O1 B1 N1 129.0(3) . . ?
O1 B1 N2 127.7(3) . . ?
N2 B1 N1 103.3(3) . . ?
O2 B2 N3 128.2(3) . . ?
O2 B2 N4 128.8(3) . . ?
N4 B2 N3 103.1(3) . . ?
C62 C61 H61 121.2 . . ?
C66 C61 H61 121.2 . . ?
C66 C61 C62 117.5(6) . . ?
C61 C62 H62 119.8 . . ?
C61 C62 C63 120.4(6) . . ?
C63 C62 H62 119.8 . . ?
C62 C63 H63 118.7 . . ?
C64 C63 C62 122.7(6) . . ?
C64 C63 H63 118.7 . . ?
C63 C64 H64 122.1 . . ?
C63 C64 C65 115.7(6) . . ?
C65 C64 H64 122.1 . . ?
C64 C65 H65 119.2 . . ?
C66 C65 C64 121.6(6) . . ?
C66 C65 H65 119.2 . . ?
C61 C66 C65 121.7(6) . . ?
C61 C66 H66 119.1 . . ?
C65 C66 H66 119.1 . . ?

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 O3 C53 C54 163.5(2) . . . . ?
Y1 O3 C56 C55 174.2(2) . . . . ?
Y1 O4 C57 C58 172.8(3) . . . . ?
Y1 O4 C60 C59 170.2(3) . . . . ?
O3 C53 C54 C55 30.3(4) . . . . ?
O4 C57 C58 C59 17.9(5) . . . . ?
N1 C1 C2 C3 177.0(3) . . . . ?
N1 C1 C2 C7 -3.4(5) . . . . ?
N1 C1 C6 C5 -178.5(3) . . . . ?
N1 C1 C6 C10 -3.0(5) . . . . ?
N1 C13 C14 N2 0.0(4) . . . . ?
N2 C15 C16 C17 -175.6(3) . . . . ?
N2 C15 C16 C21 3.0(6) . . . . ?
N2 C15 C20 C19 175.6(3) . . . . ?
N2 C15 C20 C24 -6.9(5) . . . . ?
N3 C27 C28 C29 179.4(3) . . . . ?
N3 C27 C28 C33 -2.1(6) . . . . ?
N3 C27 C32 C31 -179.4(3) . . . . ?
N3 C27 C32 C36 -0.4(5) . . . . ?
N3 C39 C40 N4 -0.6(4) . . . . ?
N4 C41 C42 C43 175.8(3) . . . . ?
N4 C41 C42 C47 -4.6(5) . . . . ?
N4 C41 C46 C45 -177.5(3) . . . . ?
N4 C41 C46 C50 -1.5(5) . . . . ?
C1 N1 C13 C14 -178.5(3) . . . . ?
C1 N1 B1 O1 -1.6(6) . . . . ?
C1 N1 B1 N2 178.6(3) . . . . ?
C1 C2 C3 C4 1.4(5) . . . . ?
C1 C2 C7 C8 -70.1(4) . . . . ?
C1 C2 C7 C9 164.1(3) . . . . ?
C1 C6 C10 C11 162.5(3) . . . . ?
C1 C6 C10 C12 -73.7(4) . . . . ?
C2 C1 C6 C5 -1.0(5) . . . . ?
C2 C1 C6 C10 174.5(3) . . . . ?
C2 C3 C4 C5 -0.8(6) . . . . ?
C3 C2 C7 C8 109.6(4) . . . . ?
C3 C2 C7 C9 -16.3(5) . . . . ?
C3 C4 C5 C6 -0.8(6) . . . . ?
C4 C5 C6 C1 1.7(5) . . . . ?
C4 C5 C6 C10 -173.8(3) . . . . ?
C5 C6 C10 C11 -22.1(5) . . . . ?
C5 C6 C10 C12 101.7(4) . . . . ?
C6 C1 C2 C3 -0.5(5) . . . . ?
C6 C1 C2 C7 179.2(3) . . . . ?
C7 C2 C3 C4 -178.2(4) . . . . ?
C13 N1 C1 C2 -66.4(4) . . . . ?
C13 N1 C1 C6 111.1(4) . . . . ?
C13 N1 B1 O1 -178.8(3) . . . . ?
C13 N1 B1 N2 1.5(3) . . . . ?
C14 N2 C15 C16 109.4(4) . . . . ?
C14 N2 C15 C20 -70.0(4) . . . . ?
C14 N2 B1 O1 178.8(3) . . . . ?
C14 N2 B1 N1 -1.5(3) . . . . ?
C15 N2 C14 C13 169.7(3) . . . . ?
C15 N2 B1 O1 11.3(6) . . . . ?
C15 N2 B1 N1 -168.9(3) . . . . ?
C15 C16 C17 C18 -1.1(6) . . . . ?
C15 C16 C21 C22 139.2(4) . . . . ?
C15 C16 C21 C23 -93.2(6) . . . . ?
C15 C20 C24 C25 -109.7(5) . . . . ?
C15 C20 C24 C26 124.2(4) . . . . ?
C16 C15 C20 C19 -3.8(5) . . . . ?
C16 C15 C20 C24 173.8(3) . . . . ?
C16 C17 C18 C19 -1.5(7) . . . . ?
C17 C16 C21 C22 -42.2(6) . . . . ?
C17 C16 C21 C23 85.4(6) . . . . ?
C17 C18 C19 C20 1.5(6) . . . . ?
C18 C19 C20 C15 1.1(6) . . . . ?
C18 C19 C20 C24 -176.5(4) . . . . ?
C19 C20 C24 C25 67.7(5) . . . . ?
C19 C20 C24 C26 -58.3(5) . . . . ?
C20 C15 C16 C17 3.8(6) . . . . ?
C20 C15 C16 C21 -177.6(4) . . . . ?
C21 C16 C17 C18 -179.7(4) . . . . ?
C27 N3 C39 C40 165.5(3) . . . . ?
C27 N3 B2 O2 16.0(6) . . . . ?
C27 N3 B2 N4 -163.5(3) . . . . ?
C27 C28 C29 C30 0.9(6) . . . . ?
C27 C28 C33 C34 -104.4(5) . . . . ?
C27 C28 C33 C35 132.4(4) . . . . ?
C27 C32 C36 C37 130.1(4) . . . . ?
C27 C32 C36 C38 -104.6(4) . . . . ?
C28 C27 C32 C31 2.2(5) . . . . ?
C28 C27 C32 C36 -178.9(3) . . . . ?
C28 C29 C30 C31 0.2(7) . . . . ?
C29 C28 C33 C34 74.0(5) . . . . ?
C29 C28 C33 C35 -49.1(6) . . . . ?
C29 C30 C31 C32 -0.2(6) . . . . ?
C30 C31 C32 C27 -1.0(6) . . . . ?
C30 C31 C32 C36 -179.9(4) . . . . ?
C31 C32 C36 C37 -51.0(5) . . . . ?
C31 C32 C36 C38 74.3(4) . . . . ?
C32 C27 C28 C29 -2.1(6) . . . . ?
C32 C27 C28 C33 176.3(4) . . . . ?
C33 C28 C29 C30 -177.6(4) . . . . ?
C39 N3 C27 C28 93.0(4) . . . . ?
C39 N3 C27 C32 -85.4(4) . . . . ?
C39 N3 B2 O2 178.8(3) . . . . ?
C39 N3 B2 N4 -0.7(3) . . . . ?
C40 N4 C41 C42 -65.0(4) . . . . ?
C40 N4 C41 C46 111.2(4) . . . . ?
C40 N4 B2 O2 -179.1(3) . . . . ?
C40 N4 B2 N3 0.4(3) . . . . ?
C41 N4 C40 C39 -176.5(3) . . . . ?
C41 N4 B2 O2 -3.1(6) . . . . ?
C41 N4 B2 N3 176.4(3) . . . . ?
C41 C42 C43 C44 1.8(5) . . . . ?
C41 C42 C47 C48 113.0(4) . . . . ?
C41 C42 C47 C49 -124.0(4) . . . . ?
C41 C46 C50 C51 162.2(3) . . . . ?
C41 C46 C50 C52 -74.0(4) . . . . ?
C42 C41 C46 C45 -1.3(5) . . . . ?
C42 C41 C46 C50 174.7(3) . . . . ?
C42 C43 C44 C45 -1.4(6) . . . . ?
C43 C42 C47 C48 -67.4(4) . . . . ?
C43 C42 C47 C49 55.6(5) . . . . ?
C43 C44 C45 C46 -0.5(6) . . . . ?
C44 C45 C46 C41 1.8(5) . . . . ?
C44 C45 C46 C50 -174.2(3) . . . . ?
C45 C46 C50 C51 -21.9(5) . . . . ?
C45 C46 C50 C52 101.8(4) . . . . ?
C46 C41 C42 C43 -0.4(5) . . . . ?
C46 C41 C42 C47 179.2(3) . . . . ?
C47 C42 C43 C44 -177.8(4) . . . . ?
C53 O3 C56 C55 -13.7(4) . . . . ?
C53 C54 C55 C56 -38.3(4) . . . . ?
C54 C55 C56 O3 32.4(4) . . . . ?
C56 O3 C53 C54 -10.5(4) . . . . ?
C57 O4 C60 C59 -19.9(5) . . . . ?
C57 C58 C59 C60 -30.1(6) . . . . ?
C58 C59 C60 O4 31.0(6) . . . . ?
C60 O4 C57 C58 1.5(5) . . . . ?
B1 N1 C1 C2 116.7(4) . . . . ?
B1 N1 C1 C6 -65.8(5) . . . . ?
B1 N1 C13 C14 -1.0(4) . . . . ?
B1 N2 C14 C13 1.0(4) . . . . ?
B1 N2 C15 C16 -84.4(5) . . . . ?
B1 N2 C15 C20 96.2(4) . . . . ?
B2 N3 C27 C28 -105.7(4) . . . . ?
B2 N3 C27 C32 75.8(4) . . . . ?
B2 N3 C39 C40 0.8(4) . . . . ?
B2 N4 C40 C39 0.1(4) . . . . ?
B2 N4 C41 C42 119.3(4) . . . . ?
B2 N4 C41 C46 -64.4(5) . . . . ?
C61 C62 C63 C64 -8.5(13) . . . . ?
C62 C61 C66 C65 -0.7(12) . . . . ?
C62 C63 C64 C65 6.1(13) . . . . ?
C63 C64 C65 C66 -1.3(12) . . . . ?
C64 C65 C66 C61 -1.4(13) . . . . ?
C66 C61 C62 C63 5.4(12) . . . . ?

_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 1.975
_oxdiff_exptl_absorpt_empirical_full_min 0.715
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-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_2Y
_database_code_depnum_ccdc_archive 'CCDC 2043762'
loop_
_audit_author_name
_audit_author_address
'Ashley Wooles'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2020-11-11 deposited with the CCDC.	2020-12-11 downloaded from the CCDC.
;
_manchester_internal_diff_code   astl459
_manchester_internal_STL_name    YLTH40
_manchester_internal_coll_client LTH
_manchester_internal_coll_date   16/05/2019
_manchester_internal_process_date 17/05/2019
_manchester_internal_process_user LTH
_manchester_internal_solution_date 17/05/2019
_manchester_internal_solution_user LTH
_manchester_internal_refinement_date 19/08/2019
_manchester_internal_refinement_user LTH/AW
_manchester_internal_validation_date 19/08/2019
_manchester_internal_validation_user LTH/AW
_manchester_internal_archive_date 27/08/2019
_manchester_internal_archive_user AW
_refine_special_details          
;
The C-C distances between C33 and C34/C34A were restrained to be approximately the same.

C26, C34 and C53 were disordered over two orientations. 
The occupancies of each respective disordered group were allowed to freely refine, converging at a final ratio of 41:59, 46:54 and 40:60 respectively.
;
_vrf_PLAT910_2Y                  
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 18 Note
RESPONSE: The missing reflections have been obscured by the beam stop
;
_audit_creation_date             2019-08-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H104 B2 N4 O6 Y, C24 H20 B'
_chemical_formula_sum            'C92 H124 B3 N4 O6 Y'
_chemical_formula_weight         1503.28
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Y O6 B3 N4 C100 H100'
_chemical_oxdiff_usercomment     STL/LTH
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.9871(5)
_cell_length_b                   27.1689(11)
_cell_length_c                   24.3048(11)
_cell_angle_alpha                90
_cell_angle_beta                 93.672(4)
_cell_angle_gamma                90
_cell_volume                     8558.2(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9638
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.2180
_cell_measurement_theta_min      3.1060
_shelx_estimated_absorpt_T_max   0.920
_shelx_estimated_absorpt_T_min   0.831
_exptl_absorpt_coefficient_mu    0.735
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (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_primary    colourless
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3224
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
18 -5 0 0.0856
-7 -31 16 0.1074
-2 -7 -33 0.0578
2 7 33 0.0578
-17 -11 8 0.0957
17 11 -8 0.0957
2 -27 -24 0.0974
-3 26 25 0.0727
-18 7 -3 0.0751
7 29 -18 0.0922
-2 -11 33 0.0742
-8 -33 -8 0.1023

_exptl_crystal_size_max          0.262
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.116
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
17.9917 -5.0341 0.0120 -0.4739 0.0037 -0.8731
-7.0180 -31.0034 15.9589 -0.7348 0.0169 0.6755
-2.0040 -6.9431 -33.0082 0.3373 0.9362 -0.0118
2.0040 6.9431 33.0082 -0.3373 -0.9362 0.0118
-17.0023 -10.9763 7.9712 0.0040 -0.0040 0.9867
17.0023 10.9763 -7.9712 -0.0040 0.0040 -0.9867
1.9820 -26.9599 -24.0264 -0.2927 0.9519 -0.0141
-2.9824 25.9606 25.0243 0.2782 -0.9610 0.0776
-17.9904 7.0382 -3.0097 0.5571 0.0467 0.8424
7.0167 29.0070 -17.9610 0.7192 0.0598 -0.6701
-2.0065 -11.0446 32.9848 -0.6398 -0.6904 0.3537
-8.0190 -32.9637 -8.0433 -0.4329 0.6563 0.6199

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0842
_diffrn_reflns_av_unetI/netI     0.1032
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            74428
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         2.683
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00  12.00   1.00   69.00    --  -18.77 -99.00-180.00   26
  2  ω    -65.00 -39.00   1.00   69.00    --  -18.77-178.00 -60.00   26
  3  ω    -13.00  24.00   1.00   69.00    --  -18.77 -99.00 120.00   37
  4  ω    -20.00  22.00   1.00   69.00    --  -18.77 -99.00 -30.00   42
  5  ω     35.00  77.00   1.00   69.00    --   20.02 178.00-150.00   42
  6  ω     34.00  96.00   1.00   69.00    --   20.02-178.00-180.00   62
  7  ω      9.00  44.00   1.00   69.00    --   20.02  57.00 -30.00   35
  8  ω     -6.00  84.00   1.00   69.00    --   20.02  38.00   0.00   90
  9  ω    -53.00  46.00   1.00   69.00    --   20.02 -38.00-180.00   99
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0203533000
_diffrn_orient_matrix_UB_12      0.0213713000
_diffrn_orient_matrix_UB_13      -0.0134777000
_diffrn_orient_matrix_UB_21      -0.0033791000
_diffrn_orient_matrix_UB_22      -0.0128780000
_diffrn_orient_matrix_UB_23      -0.0254474000
_diffrn_orient_matrix_UB_31      -0.0506881000
_diffrn_orient_matrix_UB_32      -0.0077097000
_diffrn_orient_matrix_UB_33      0.0050572000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_special_details          
;
The C-C distances between C33 and C34/C34A were restrained to be approximately the same distance.

The carbon atoms C26, C34 and C53 were disordered over two orientations. 
The occupancies of each respective disordered carbon atom were allowed to freely refine, converging at a final ratio of 41:59, 46:54 and 40:60 respectively.
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11827
_reflns_number_total             18769
_reflns_odcompleteness_completeness 99.86
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1003
_refine_ls_number_reflns         18769
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.0593
_refine_ls_restrained_S_all      1.040
_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)+(0.0324P)²+2.6595P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1153
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C33-C34 \\sim C33-C34A
 with sigma of 0.02
3. Others
 Sof(H24a)=Sof(C26A)=Sof(H26d)=Sof(H26e)=Sof(H26f)=1-FVAR(1)
 Sof(H24)=Sof(C26)=Sof(H26a)=Sof(H26b)=Sof(H26c)=FVAR(1)
 Sof(H33a)=Sof(C34)=Sof(H34d)=Sof(H34e)=Sof(H34f)=1-FVAR(2)
 Sof(H33)=Sof(C34A)=Sof(H34a)=Sof(H34b)=Sof(H34c)=FVAR(2)
 Sof(H54c)=Sof(H54d)=Sof(C53A)=Sof(H53c)=Sof(H53d)=1-FVAR(3)
 Sof(H54a)=Sof(H54b)=Sof(C53)=Sof(H53a)=Sof(H53b)=FVAR(3)
4.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C21(H21), C24(H24), C24(H24a), C33(H33), C33(H33a),
 C36(H36), C45(H45), C48(H48)
4.b Secondary CH2 refined with riding coordinates:
 C54(H54a,H54b), C54(H54c,H54d), 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), C53(H53a,H53b), C53A(H53c,H53d)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C13(H13), C14(H14), C17(H17), C18(H18), C19(H19),
 C29(H29), C30(H30), C31(H31), C41(H41), C42(H42), C43(H43), C51(H51), C52(H52),
  C70(H70), C71(H71), C72(H72), C73(H73), C74(H74), C76(H76), C77(H77),
 C78(H78), C79(H79), C80(H80), C82(H82), C83(H83), C84(H84), C85(H85), C86(H86),
  C88(H88), C89(H89), C90(H90), C91(H91), C92(H92)
4.d Idealised Me refined as rotating group:
 C8(H8a,H8b,H8c), C9(H9a,H9b,H9c), C11(H11a,H11b,H11c), C12(H12a,H12b,H12c),
 C22(H22a,H22b,H22c), C23(H23a,H23b,H23c), C25(H25a,H25b,H25c), C35(H35a,H35b,
 H35c), C37(H37a,H37b,H37c), C38(H38a,H38b,H38c), C46(H46a,H46b,H46c), C47(H47a,
 H47b,H47c), C49(H49a,H49b,H49c), C50(H50a,H50b,H50c), C26(H26a,H26b,H26c),
 C34A(H34a,H34b,H34c), C26A(H26d,H26e,H26f), C34(H34d,H34e,H34f)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.74678(2) 0.39051(2) 0.74276(2) 0.01838(7) Uani 1 1 d . . . . .
O1 O 0.73900(13) 0.39645(6) 0.83026(7) 0.0221(4) Uani 1 1 d . . . . .
O2 O 0.74638(12) 0.37647(6) 0.65568(7) 0.0216(4) Uani 1 1 d . . . . .
O3 O 0.83273(14) 0.46594(7) 0.74571(8) 0.0282(5) Uani 1 1 d . . . . .
O4 O 0.59974(13) 0.43869(7) 0.72736(8) 0.0302(5) Uani 1 1 d . . . . .
O5 O 0.63463(13) 0.32455(7) 0.75124(7) 0.0245(4) Uani 1 1 d . . . . .
O6 O 0.90091(13) 0.34649(7) 0.74874(8) 0.0286(5) Uani 1 1 d . . . . .
N1 N 0.62443(17) 0.40385(8) 0.91081(9) 0.0246(5) Uani 1 1 d . . . . .
N2 N 0.75746(17) 0.34848(8) 0.91948(9) 0.0246(5) Uani 1 1 d . . . . .
N3 N 0.83341(16) 0.38901(8) 0.56673(9) 0.0235(5) Uani 1 1 d . . . . .
N4 N 0.72593(16) 0.32292(8) 0.56990(9) 0.0217(5) Uani 1 1 d . . . . .
C1 C 0.5582(2) 0.44544(10) 0.90065(12) 0.0302(7) Uani 1 1 d . . . . .
C2 C 0.4520(2) 0.43848(11) 0.88750(12) 0.0348(8) Uani 1 1 d . . . . .
C3 C 0.3888(3) 0.47999(13) 0.88012(14) 0.0474(9) Uani 1 1 d . . . . .
H3 H 0.316961 0.475848 0.871556 0.057 Uiso 1 1 calc R . . A 2
C4 C 0.4292(4) 0.52666(13) 0.88509(16) 0.0606(11) Uani 1 1 d . . . . .
H4 H 0.385465 0.554465 0.879463 0.073 Uiso 1 1 calc R . . B 2
C5 C 0.5333(3) 0.53314(12) 0.89825(15) 0.0549(10) Uani 1 1 d . . . . .
H5 H 0.560493 0.565550 0.901547 0.066 Uiso 1 1 calc R . . C 2
C6 C 0.5991(3) 0.49321(11) 0.90676(13) 0.0401(8) Uani 1 1 d . . . . .
C7 C 0.4021(2) 0.38806(12) 0.88330(12) 0.0346(7) Uani 1 1 d . . . . .
H7 H 0.458244 0.362911 0.882658 0.041 Uiso 1 1 calc R . . . .
C8 C 0.3314(2) 0.38172(13) 0.83094(14) 0.0506(9) Uani 1 1 d . . . . .
H8A H 0.272778 0.404340 0.831993 0.076 Uiso 1 1 calc GR . . . .
H8B H 0.306056 0.347754 0.828711 0.076 Uiso 1 1 calc GR . . . .
H8C H 0.370071 0.389000 0.798584 0.076 Uiso 1 1 calc GR . . . .
C9 C 0.3402(3) 0.37795(13) 0.93400(14) 0.0517(10) Uani 1 1 d . . . . .
H9A H 0.385700 0.381164 0.967577 0.078 Uiso 1 1 calc GR . . . .
H9B H 0.311934 0.344526 0.931724 0.078 Uiso 1 1 calc GR . . . .
H9C H 0.283650 0.401736 0.935009 0.078 Uiso 1 1 calc GR . . . .
C10 C 0.7120(3) 0.50127(12) 0.92541(14) 0.0481(9) Uani 1 1 d . . . . .
H10 H 0.753419 0.475629 0.907259 0.058 Uiso 1 1 calc R . . . .
C11 C 0.7533(3) 0.55209(12) 0.90909(17) 0.0724(13) Uani 1 1 d . . . . .
H11A H 0.732200 0.558825 0.870390 0.109 Uiso 1 1 calc GR . . . .
H11B H 0.828791 0.552210 0.914042 0.109 Uiso 1 1 calc GR . . . .
H11C H 0.725196 0.577523 0.932478 0.109 Uiso 1 1 calc GR . . . .
C12 C 0.7292(3) 0.49444(14) 0.98772(15) 0.0631(11) Uani 1 1 d . . . . .
H12A H 0.684927 0.517333 1.006566 0.095 Uiso 1 1 calc GR . . . .
H12B H 0.801614 0.501041 0.999064 0.095 Uiso 1 1 calc GR . . . .
H12C H 0.711965 0.460558 0.997501 0.095 Uiso 1 1 calc GR . . . .
C13 C 0.6230(2) 0.37923(11) 0.96141(12) 0.0347(8) Uani 1 1 d . . . . .
H13 H 0.573955 0.384644 0.988127 0.042 Uiso 1 1 calc R . . . .
C14 C 0.7009(2) 0.34701(11) 0.96658(13) 0.0340(8) Uani 1 1 d . . . . .
H14 H 0.715546 0.326248 0.997546 0.041 Uiso 1 1 calc R . . . .
C15 C 0.8553(2) 0.32376(10) 0.92007(11) 0.0257(7) Uani 1 1 d . . . . .
C16 C 0.8596(2) 0.27410(10) 0.90533(12) 0.0271(7) Uani 1 1 d . . . . .
C17 C 0.9558(2) 0.25104(11) 0.90638(12) 0.0333(7) Uani 1 1 d . . . . .
H17 H 0.960200 0.217610 0.895325 0.040 Uiso 1 1 calc R . . . .
C18 C 1.0443(2) 0.27621(12) 0.92327(13) 0.0391(8) Uani 1 1 d . . . . .
H18 H 1.109253 0.260049 0.924004 0.047 Uiso 1 1 calc R . . . .
C19 C 1.0389(2) 0.32477(13) 0.93910(13) 0.0381(8) Uani 1 1 d . . . . .
H19 H 1.100401 0.341685 0.950877 0.046 Uiso 1 1 calc R . . . .
C20 C 0.9451(2) 0.34951(11) 0.93819(12) 0.0302(7) Uani 1 1 d . . . . .
C21 C 0.7625(2) 0.24429(11) 0.89023(13) 0.0314(7) Uani 1 1 d . . . . .
H21 H 0.701838 0.266868 0.891482 0.038 Uiso 1 1 calc R . . . .
C22 C 0.7634(2) 0.22356(12) 0.83188(14) 0.0498(10) Uani 1 1 d . . . . .
H22A H 0.766431 0.250710 0.805487 0.075 Uiso 1 1 calc GR . . . .
H22B H 0.700571 0.204303 0.823505 0.075 Uiso 1 1 calc GR . . . .
H22C H 0.823951 0.202350 0.829188 0.075 Uiso 1 1 calc GR . . . .
C23 C 0.7499(3) 0.20342(13) 0.93234(16) 0.0593(11) Uani 1 1 d . . . . .
H23A H 0.807931 0.180445 0.931452 0.089 Uiso 1 1 calc GR . . . .
H23B H 0.685178 0.185777 0.923346 0.089 Uiso 1 1 calc GR . . . .
H23C H 0.748499 0.217794 0.969267 0.089 Uiso 1 1 calc GR . . . .
C24 C 0.9409(3) 0.40283(11) 0.95615(13) 0.0390(8) Uani 1 1 d . . . . .
H24 H 0.868204 0.412545 0.945147 0.047 Uiso 0.58(4) 1 calc R . P D 1
H24A H 0.868380 0.414734 0.958209 0.047 Uiso 0.42(4) 1 calc R . P D 2
C25 C 1.0033(3) 0.43623(13) 0.92206(18) 0.0742(13) Uani 1 1 d . . . . .
H25A H 1.076643 0.428106 0.928223 0.111 Uiso 1 1 calc GR . . . .
H25B H 0.992049 0.470499 0.932739 0.111 Uiso 1 1 calc GR . . . .
H25C H 0.981922 0.431896 0.882954 0.111 Uiso 1 1 calc GR . . . .
C27 C 0.8813(2) 0.43646(10) 0.57058(11) 0.0225(6) Uani 1 1 d . . . . .
C28 C 0.8223(2) 0.47833(11) 0.55646(12) 0.0278(7) Uani 1 1 d . . . . .
C29 C 0.8705(2) 0.52411(11) 0.56058(13) 0.0352(8) Uani 1 1 d . . . . .
H29 H 0.831446 0.553011 0.552159 0.042 Uiso 1 1 calc R . . . .
C30 C 0.9735(2) 0.52824(12) 0.57658(13) 0.0388(8) Uani 1 1 d . . . . .
H30 H 1.004999 0.559795 0.579096 0.047 Uiso 1 1 calc R . . . .
C31 C 1.0311(2) 0.48686(12) 0.58893(13) 0.0371(8) Uani 1 1 d . . . . .
H31 H 1.102470 0.490094 0.599437 0.045 Uiso 1 1 calc R . . . .
C32 C 0.9866(2) 0.44022(11) 0.58633(12) 0.0286(7) Uani 1 1 d . . . . .
C33 C 0.7095(2) 0.47421(12) 0.53614(13) 0.0361(8) Uani 1 1 d D . . . .
H33 H 0.681960 0.440778 0.544127 0.043 Uiso 0.47(6) 1 calc R . P E 1
H33A H 0.695083 0.438124 0.538122 0.043 Uiso 0.53(6) 1 calc R . P E 2
C35 C 0.6953(3) 0.48568(15) 0.47491(15) 0.0659(12) Uani 1 1 d . . . . .
H35A H 0.712943 0.520220 0.468651 0.099 Uiso 1 1 calc GR . . . .
H35B H 0.623338 0.479819 0.462012 0.099 Uiso 1 1 calc GR . . . .
H35C H 0.740566 0.464402 0.454588 0.099 Uiso 1 1 calc GR . . . .
C36 C 1.0513(2) 0.39440(12) 0.59848(13) 0.0391(8) Uani 1 1 d . . . . .
H36 H 1.002983 0.366483 0.604208 0.047 Uiso 1 1 calc R . . . .
C37 C 1.1223(3) 0.39949(14) 0.65072(16) 0.0672(12) Uani 1 1 d . . . . .
H37A H 1.175061 0.424438 0.644911 0.101 Uiso 1 1 calc GR . . . .
H37B H 1.155790 0.367835 0.659293 0.101 Uiso 1 1 calc GR . . . .
H37C H 1.081754 0.409472 0.681467 0.101 Uiso 1 1 calc GR . . . .
C38 C 1.1143(3) 0.38135(13) 0.54943(16) 0.0583(11) Uani 1 1 d . . . . .
H38A H 1.067953 0.378047 0.516187 0.087 Uiso 1 1 calc GR . . . .
H38B H 1.150537 0.350172 0.556765 0.087 Uiso 1 1 calc GR . . . .
H38C H 1.164630 0.407463 0.543921 0.087 Uiso 1 1 calc GR . . . .
C39 C 0.6494(2) 0.28575(10) 0.57790(11) 0.0237(6) Uani 1 1 d . . . . .
C40 C 0.5449(2) 0.29863(11) 0.57093(11) 0.0276(7) Uani 1 1 d . . . . .
C41 C 0.4717(2) 0.26159(12) 0.57593(13) 0.0391(8) Uani 1 1 d . . . . .
H41 H 0.400333 0.269396 0.571280 0.047 Uiso 1 1 calc R . . . .
C42 C 0.5013(3) 0.21392(13) 0.58750(14) 0.0481(9) Uani 1 1 d . . . . .
H42 H 0.450429 0.189111 0.590407 0.058 Uiso 1 1 calc R . . . .
C43 C 0.6041(3) 0.20188(12) 0.59488(13) 0.0418(8) Uani 1 1 d . . . . .
H43 H 0.623360 0.168834 0.603139 0.050 Uiso 1 1 calc R . . . .
C44 C 0.6807(2) 0.23756(11) 0.59041(12) 0.0313(7) Uani 1 1 d . . . . .
C45 C 0.5123(2) 0.35172(11) 0.55902(12) 0.0306(7) Uani 1 1 d . . . . .
H45 H 0.562315 0.373471 0.580524 0.037 Uiso 1 1 calc R . . . .
C46 C 0.5185(2) 0.36473(12) 0.49821(13) 0.0416(8) Uani 1 1 d . . . . .
H46A H 0.588944 0.359312 0.487355 0.062 Uiso 1 1 calc GR . . . .
H46B H 0.499709 0.399370 0.492430 0.062 Uiso 1 1 calc GR . . . .
H46C H 0.470623 0.343855 0.475821 0.062 Uiso 1 1 calc GR . . . .
C47 C 0.4045(2) 0.36388(12) 0.57718(14) 0.0432(9) Uani 1 1 d . . . . .
H47A H 0.352476 0.347379 0.552658 0.065 Uiso 1 1 calc GR . . . .
H47B H 0.393513 0.399550 0.575406 0.065 Uiso 1 1 calc GR . . . .
H47C H 0.398359 0.352492 0.615090 0.065 Uiso 1 1 calc GR . . . .
C48 C 0.7938(2) 0.22348(11) 0.59825(13) 0.0389(8) Uani 1 1 d . . . . .
H48 H 0.834864 0.254448 0.603697 0.047 Uiso 1 1 calc R . . . .
C49 C 0.8292(3) 0.19776(13) 0.54686(15) 0.0550(10) Uani 1 1 d . . . . .
H49A H 0.788716 0.167686 0.540059 0.083 Uiso 1 1 calc GR . . . .
H49B H 0.902463 0.189296 0.552486 0.083 Uiso 1 1 calc GR . . . .
H49C H 0.819090 0.219810 0.515057 0.083 Uiso 1 1 calc GR . . . .
C50 C 0.8176(3) 0.19050(12) 0.64865(15) 0.0566(11) Uani 1 1 d . . . . .
H50A H 0.791619 0.206098 0.681366 0.085 Uiso 1 1 calc GR . . . .
H50B H 0.892392 0.185843 0.654234 0.085 Uiso 1 1 calc GR . . . .
H50C H 0.784070 0.158481 0.642558 0.085 Uiso 1 1 calc GR . . . .
C51 C 0.8325(2) 0.36342(11) 0.51663(12) 0.0291(7) Uani 1 1 d . . . . .
H51 H 0.870327 0.372420 0.485974 0.035 Uiso 1 1 calc R . . . .
C52 C 0.7706(2) 0.32459(11) 0.51870(12) 0.0295(7) Uani 1 1 d . . . . .
H52 H 0.758321 0.301350 0.489816 0.035 Uiso 1 1 calc R . . . .
C54 C 0.8901(3) 0.54241(12) 0.71379(15) 0.0559(10) Uani 1 1 d . . . . .
H54A H 0.868168 0.569836 0.688895 0.067 Uiso 0.60(2) 1 calc R . P F 1
H54B H 0.966244 0.539934 0.715567 0.067 Uiso 0.60(2) 1 calc R . P F 1
H54C H 0.842684 0.558201 0.685532 0.067 Uiso 0.40(2) 1 calc R . P F 2
H54D H 0.959523 0.557026 0.711715 0.067 Uiso 0.40(2) 1 calc R . P F 2
C55 C 0.8519(3) 0.54990(11) 0.77010(14) 0.0465(9) Uani 1 1 d . . . . .
H55A H 0.782169 0.564762 0.767890 0.056 Uiso 1 1 calc R . . . .
H55B H 0.899415 0.571221 0.792924 0.056 Uiso 1 1 calc R . . . .
C56 C 0.8498(2) 0.49804(11) 0.79331(13) 0.0364(8) Uani 1 1 d . . . . .
H56A H 0.916066 0.490113 0.813782 0.044 Uiso 1 1 calc R . . . .
H56B H 0.793348 0.494468 0.818529 0.044 Uiso 1 1 calc R . . . .
C57 C 0.5146(2) 0.42607(12) 0.68828(13) 0.0422(9) Uani 1 1 d . . . . .
H57A H 0.476216 0.397417 0.701603 0.051 Uiso 1 1 calc R . . . .
H57B H 0.540374 0.417841 0.651941 0.051 Uiso 1 1 calc R . . . .
C58 C 0.4462(2) 0.47069(12) 0.68385(13) 0.0396(8) Uani 1 1 d . . . . .
H58A H 0.372982 0.461294 0.676573 0.048 Uiso 1 1 calc R . . . .
H58B H 0.466695 0.493012 0.654263 0.048 Uiso 1 1 calc R . . . .
C59 C 0.4642(2) 0.49434(11) 0.73993(13) 0.0327(7) Uani 1 1 d . . . . .
H59A H 0.449106 0.530052 0.738209 0.039 Uiso 1 1 calc R . . . .
H59B H 0.420831 0.478815 0.767147 0.039 Uiso 1 1 calc R . . . .
C60 C 0.5764(2) 0.48515(10) 0.75425(13) 0.0314(7) Uani 1 1 d . . . . .
H60A H 0.618855 0.512174 0.740427 0.038 Uiso 1 1 calc R . . . .
H60B H 0.590038 0.482529 0.794681 0.038 Uiso 1 1 calc R . . . .
C61 C 0.6092(2) 0.28621(11) 0.71083(13) 0.0390(8) Uani 1 1 d . . . . .
H61A H 0.671122 0.266497 0.703915 0.047 Uiso 1 1 calc R . . . .
H61B H 0.581941 0.300880 0.675549 0.047 Uiso 1 1 calc R . . . .
C62 C 0.5281(2) 0.25428(11) 0.73509(14) 0.0399(8) Uani 1 1 d . . . . .
H62A H 0.480678 0.239801 0.705921 0.048 Uiso 1 1 calc R . . . .
H62B H 0.559841 0.227550 0.758066 0.048 Uiso 1 1 calc R . . . .
C63 C 0.4732(2) 0.29087(11) 0.76954(13) 0.0377(8) Uani 1 1 d . . . . .
H63A H 0.436568 0.274124 0.798738 0.045 Uiso 1 1 calc R . . . .
H63B H 0.423057 0.310664 0.746475 0.045 Uiso 1 1 calc R . . . .
C64 C 0.5600(2) 0.32252(11) 0.79397(12) 0.0306(7) Uani 1 1 d . . . . .
H64A H 0.534777 0.355896 0.802438 0.037 Uiso 1 1 calc R . . . .
H64B H 0.591389 0.307626 0.828224 0.037 Uiso 1 1 calc R . . . .
C65 C 0.9226(2) 0.30506(11) 0.71322(13) 0.0362(8) Uani 1 1 d . . . . .
H65A H 0.950362 0.316694 0.678509 0.043 Uiso 1 1 calc R . . . .
H65B H 0.859279 0.285681 0.704138 0.043 Uiso 1 1 calc R . . . .
C66 C 1.0015(2) 0.27459(12) 0.74587(15) 0.0455(9) Uani 1 1 d . . . . .
H66A H 1.043709 0.254938 0.721441 0.055 Uiso 1 1 calc R . . . .
H66B H 0.968564 0.252314 0.771778 0.055 Uiso 1 1 calc R . . . .
C67 C 1.0656(2) 0.31393(12) 0.77638(14) 0.0436(9) Uani 1 1 d . . . . .
H67A H 1.102322 0.300327 0.809950 0.052 Uiso 1 1 calc R . . . .
H67B H 1.116565 0.328429 0.752496 0.052 Uiso 1 1 calc R . . . .
C68 C 0.9860(2) 0.35170(12) 0.79099(13) 0.0380(8) Uani 1 1 d . . . . .
H68A H 0.961878 0.345183 0.828120 0.046 Uiso 1 1 calc R . . . .
H68B H 1.015327 0.385317 0.790434 0.046 Uiso 1 1 calc R . . . .
B1 B 0.7114(2) 0.38514(12) 0.88109(13) 0.0227(7) Uani 1 1 d . . . . .
B2 B 0.7654(2) 0.36436(12) 0.60359(13) 0.0197(7) Uani 1 1 d . . . . .
C26 C 0.948(2) 0.4101(5) 1.0181(5) 0.061(4) Uani 0.58(4) 1 d . . P D 1
H26A H 0.888905 0.394062 1.033947 0.091 Uiso 0.58(4) 1 calc GR . P D 1
H26B H 0.947024 0.445350 1.026550 0.091 Uiso 0.58(4) 1 calc GR . P D 1
H26C H 1.012100 0.395510 1.034006 0.091 Uiso 0.58(4) 1 calc GR . P D 1
C34A C 0.6489(18) 0.5139(11) 0.5643(11) 0.065(6) Uani 0.47(6) 1 d D . P E 1
H34A H 0.663166 0.511729 0.604298 0.098 Uiso 0.47(6) 1 calc GR . P E 1
H34B H 0.574944 0.509060 0.555306 0.098 Uiso 0.47(6) 1 calc GR . P E 1
H34C H 0.669557 0.546359 0.551363 0.098 Uiso 0.47(6) 1 calc GR . P E 1
C53 C 0.8418(12) 0.4956(4) 0.6948(3) 0.042(3) Uani 0.60(2) 1 d . . P F 1
H53A H 0.885522 0.478475 0.668898 0.050 Uiso 0.60(2) 1 calc R . P F 1
H53B H 0.773003 0.501578 0.676076 0.050 Uiso 0.60(2) 1 calc R . P F 1
C26A C 1.005(3) 0.4075(6) 1.0134(8) 0.052(5) Uani 0.42(4) 1 d . . P D 2
H26D H 0.975667 0.385709 1.040343 0.079 Uiso 0.42(4) 1 calc GR . P D 2
H26E H 1.002538 0.441633 1.026355 0.079 Uiso 0.42(4) 1 calc GR . P D 2
H26F H 1.076967 0.398194 1.008842 0.079 Uiso 0.42(4) 1 calc GR . P D 2
C34 C 0.6320(15) 0.4968(14) 0.5721(10) 0.077(6) Uani 0.53(6) 1 d D . P E 2
H34D H 0.640080 0.482392 0.609070 0.115 Uiso 0.53(6) 1 calc GR . P E 2
H34E H 0.562112 0.490223 0.556099 0.115 Uiso 0.53(6) 1 calc GR . P E 2
H34F H 0.643222 0.532400 0.574426 0.115 Uiso 0.53(6) 1 calc GR . P E 2
C53A C 0.8940(14) 0.4883(5) 0.7044(6) 0.037(3) Uani 0.40(2) 1 d . . P F 2
H53C H 0.865080 0.480104 0.666885 0.044 Uiso 0.40(2) 1 calc R . P F 2
H53D H 0.966114 0.476416 0.708547 0.044 Uiso 0.40(2) 1 calc R . P F 2
C69 C 1.3066(2) 0.16770(11) 0.80519(12) 0.0285(7) Uani 1 1 d . . . . .
C70 C 1.2733(2) 0.20564(11) 0.83879(13) 0.0358(8) Uani 1 1 d . . . . .
H70 H 1.205306 0.217999 0.831932 0.043 Uiso 1 1 calc R . . . .
C71 C 1.3350(3) 0.22603(12) 0.88164(13) 0.0445(9) Uani 1 1 d . . . . .
H71 H 1.308991 0.251896 0.903094 0.053 Uiso 1 1 calc R . . . .
C72 C 1.4338(3) 0.20890(14) 0.89314(15) 0.0533(10) Uani 1 1 d . . . . .
H72 H 1.476369 0.222571 0.922514 0.064 Uiso 1 1 calc R . . . .
C73 C 1.4698(3) 0.17147(14) 0.86116(16) 0.0521(10) Uani 1 1 d . . . . .
H73 H 1.537693 0.159105 0.868703 0.063 Uiso 1 1 calc R . . . .
C74 C 1.4074(2) 0.15163(11) 0.81783(14) 0.0402(8) Uani 1 1 d . . . . .
H74 H 1.434555 0.126230 0.796127 0.048 Uiso 1 1 calc R . . . .
C75 C 1.2133(2) 0.18235(11) 0.70398(12) 0.0274(7) Uani 1 1 d . . . . .
C76 C 1.2488(2) 0.23103(11) 0.70452(14) 0.0341(8) Uani 1 1 d . . . . .
H76 H 1.285104 0.243011 0.736963 0.041 Uiso 1 1 calc R . . . .
C77 C 1.2334(2) 0.26251(13) 0.65992(16) 0.0487(10) Uani 1 1 d . . . . .
H77 H 1.260155 0.295048 0.662164 0.058 Uiso 1 1 calc R . . . .
C78 C 1.1797(3) 0.24701(15) 0.61233(16) 0.0537(10) Uani 1 1 d . . . . .
H78 H 1.168008 0.268824 0.582024 0.064 Uiso 1 1 calc R . . . .
C79 C 1.1431(2) 0.19941(14) 0.60936(14) 0.0466(9) Uani 1 1 d . . . . .
H79 H 1.105808 0.188037 0.576932 0.056 Uiso 1 1 calc R . . . .
C80 C 1.1612(2) 0.16842(12) 0.65392(13) 0.0370(8) Uani 1 1 d . . . . .
H80 H 1.136754 0.135530 0.650558 0.044 Uiso 1 1 calc R . . . .
C81 C 1.1187(2) 0.13143(10) 0.78189(12) 0.0260(7) Uani 1 1 d . . . . .
C82 C 1.0224(2) 0.13587(10) 0.75224(13) 0.0310(7) Uani 1 1 d . . . . .
H82 H 1.020406 0.147945 0.715504 0.037 Uiso 1 1 calc R . . . .
C83 C 0.9301(2) 0.12331(11) 0.77456(15) 0.0388(8) Uani 1 1 d . . . . .
H83 H 0.866961 0.127199 0.753037 0.047 Uiso 1 1 calc R . . . .
C84 C 0.9290(2) 0.10538(11) 0.82719(14) 0.0395(8) Uani 1 1 d . . . . .
H84 H 0.865960 0.096393 0.842273 0.047 Uiso 1 1 calc R . . . .
C85 C 1.0219(2) 0.10069(11) 0.85780(13) 0.0387(8) Uani 1 1 d . . . . .
H85 H 1.022955 0.088491 0.894460 0.046 Uiso 1 1 calc R . . . .
C86 C 1.1133(2) 0.11361(11) 0.83545(12) 0.0327(7) Uani 1 1 d . . . . .
H86 H 1.175715 0.110185 0.857737 0.039 Uiso 1 1 calc R . . . .
C87 C 1.2810(2) 0.09290(11) 0.73310(13) 0.0296(7) Uani 1 1 d . . . . .
C88 C 1.2745(2) 0.04786(11) 0.76095(14) 0.0348(8) Uani 1 1 d . . . . .
H88 H 1.240898 0.047239 0.794541 0.042 Uiso 1 1 calc R . . . .
C89 C 1.3147(2) 0.00400(12) 0.74176(16) 0.0455(9) Uani 1 1 d . . . . .
H89 H 1.306923 -0.025626 0.761818 0.055 Uiso 1 1 calc R . . . .
C90 C 1.3656(2) 0.00344(13) 0.69402(17) 0.0506(10) Uani 1 1 d . . . . .
H90 H 1.392369 -0.026437 0.680477 0.061 Uiso 1 1 calc R . . . .
C91 C 1.3772(3) 0.04671(14) 0.66627(16) 0.0553(10) Uani 1 1 d . . . . .
H91 H 1.413543 0.047077 0.633560 0.066 Uiso 1 1 calc R . . . .
C92 C 1.3361(2) 0.09023(12) 0.68576(14) 0.0443(9) Uani 1 1 d . . . . .
H92 H 1.346036 0.119687 0.665717 0.053 Uiso 1 1 calc R . . . .
B3 B 1.2308(2) 0.14400(12) 0.75531(14) 0.0271(8) Uani 1 1 d . . . . .


_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 O1 2.1415(17) . ?
Y1 O2 2.1503(18) . ?
Y1 O3 2.3325(18) . ?
Y1 O4 2.3256(17) . ?
Y1 O5 2.3268(17) . ?
Y1 O6 2.3284(17) . ?
O1 B1 1.344(3) . ?
O2 B2 1.346(3) . ?
O3 C56 1.454(3) . ?
O3 C53 1.488(9) . ?
O3 C53A 1.453(12) . ?
O4 C57 1.452(3) . ?
O4 C60 1.462(3) . ?
O5 C61 1.455(3) . ?
O5 C64 1.466(3) . ?
O6 C65 1.457(3) . ?
O6 C68 1.466(3) . ?
N1 C1 1.432(3) . ?
N1 C13 1.401(3) . ?
N1 B1 1.469(4) . ?
N2 C14 1.400(3) . ?
N2 C15 1.436(3) . ?
N2 B1 1.466(4) . ?
N3 C27 1.432(3) . ?
N3 C51 1.402(3) . ?
N3 B2 1.460(4) . ?
N4 C39 1.439(3) . ?
N4 C52 1.407(3) . ?
N4 B2 1.465(4) . ?
C1 C2 1.408(4) . ?
C1 C6 1.407(4) . ?
C2 C3 1.399(4) . ?
C2 C7 1.516(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.374(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.388(4) . ?
C6 C10 1.523(5) . ?
C7 H7 1.0000 . ?
C7 C8 1.531(4) . ?
C7 C9 1.538(4) . ?
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 H10 1.0000 . ?
C10 C11 1.543(4) . ?
C10 C12 1.528(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C14 1.337(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.398(4) . ?
C15 C20 1.407(4) . ?
C16 C17 1.396(4) . ?
C16 C21 1.525(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.378(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.377(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.389(4) . ?
C20 C24 1.515(4) . ?
C21 H21 1.0000 . ?
C21 C22 1.527(4) . ?
C21 C23 1.526(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 H24A 1.0000 . ?
C24 C25 1.501(4) . ?
C24 C26 1.517(12) . ?
C24 C26A 1.580(16) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C27 C28 1.402(4) . ?
C27 C32 1.400(4) . ?
C28 C29 1.394(4) . ?
C28 C33 1.519(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.374(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.373(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.392(4) . ?
C32 C36 1.520(4) . ?
C33 H33 1.0000 . ?
C33 H33A 1.0000 . ?
C33 C35 1.520(4) . ?
C33 C34A 1.523(12) . ?
C33 C34 1.505(10) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36 1.0000 . ?
C36 C37 1.527(4) . ?
C36 C38 1.530(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.402(4) . ?
C39 C44 1.399(4) . ?
C40 C41 1.395(4) . ?
C40 C45 1.525(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.375(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.375(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.399(4) . ?
C44 C48 1.518(4) . ?
C45 H45 1.0000 . ?
C45 C46 1.527(4) . ?
C45 C47 1.532(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48 1.0000 . ?
C48 C49 1.527(4) . ?
C48 C50 1.533(4) . ?
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 H51 0.9500 . ?
C51 C52 1.330(4) . ?
C52 H52 0.9500 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 H54C 0.9900 . ?
C54 H54D 0.9900 . ?
C54 C55 1.499(5) . ?
C54 C53 1.479(9) . ?
C54 C53A 1.488(15) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.518(4) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.502(4) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.511(4) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.497(4) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.513(4) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.508(4) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.509(4) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.503(4) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.519(4) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.515(4) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C34 H34D 0.9800 . ?
C34 H34E 0.9800 . ?
C34 H34F 0.9800 . ?
C53A H53C 0.9900 . ?
C53A H53D 0.9900 . ?
C69 C70 1.401(4) . ?
C69 C74 1.395(4) . ?
C69 B3 1.644(4) . ?
C70 H70 0.9500 . ?
C70 C71 1.388(4) . ?
C71 H71 0.9500 . ?
C71 C72 1.377(5) . ?
C72 H72 0.9500 . ?
C72 C73 1.379(5) . ?
C73 H73 0.9500 . ?
C73 C74 1.396(4) . ?
C74 H74 0.9500 . ?
C75 C76 1.400(4) . ?
C75 C80 1.406(4) . ?
C75 B3 1.630(4) . ?
C76 H76 0.9500 . ?
C76 C77 1.385(4) . ?
C77 H77 0.9500 . ?
C77 C78 1.378(5) . ?
C78 H78 0.9500 . ?
C78 C79 1.378(5) . ?
C79 H79 0.9500 . ?
C79 C80 1.380(4) . ?
C80 H80 0.9500 . ?
C81 C82 1.409(4) . ?
C81 C86 1.395(4) . ?
C81 B3 1.665(4) . ?
C82 H82 0.9500 . ?
C82 C83 1.389(4) . ?
C83 H83 0.9500 . ?
C83 C84 1.370(4) . ?
C84 H84 0.9500 . ?
C84 C85 1.382(4) . ?
C85 H85 0.9500 . ?
C85 C86 1.382(4) . ?
C86 H86 0.9500 . ?
C87 C88 1.404(4) . ?
C87 C92 1.395(4) . ?
C87 B3 1.640(4) . ?
C88 H88 0.9500 . ?
C88 C89 1.394(4) . ?
C89 H89 0.9500 . ?
C89 C90 1.372(5) . ?
C90 H90 0.9500 . ?
C90 C91 1.368(5) . ?
C91 H91 0.9500 . ?
C91 C92 1.393(4) . ?
C92 H92 0.9500 . ?

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 Y1 O2 173.46(7) . . ?
O1 Y1 O3 87.49(7) . . ?
O1 Y1 O4 91.55(7) . . ?
O1 Y1 O5 84.29(6) . . ?
O1 Y1 O6 94.11(7) . . ?
O2 Y1 O3 99.04(7) . . ?
O2 Y1 O4 89.50(6) . . ?
O2 Y1 O5 89.34(6) . . ?
O2 Y1 O6 85.31(6) . . ?
O4 Y1 O3 84.08(7) . . ?
O4 Y1 O5 86.31(7) . . ?
O4 Y1 O6 173.19(7) . . ?
O5 Y1 O3 167.17(6) . . ?
O5 Y1 O6 98.01(7) . . ?
O6 Y1 O3 92.38(7) . . ?
B1 O1 Y1 158.11(17) . . ?
B2 O2 Y1 168.53(17) . . ?
C56 O3 Y1 126.84(17) . . ?
C56 O3 C53 108.7(4) . . ?
C53 O3 Y1 120.9(4) . . ?
C53A O3 Y1 129.0(6) . . ?
C53A O3 C56 103.6(6) . . ?
C57 O4 Y1 123.75(16) . . ?
C57 O4 C60 109.0(2) . . ?
C60 O4 Y1 127.28(15) . . ?
C61 O5 Y1 127.45(16) . . ?
C61 O5 C64 108.6(2) . . ?
C64 O5 Y1 122.52(15) . . ?
C65 O6 Y1 123.93(16) . . ?
C65 O6 C68 108.9(2) . . ?
C68 O6 Y1 126.90(16) . . ?
C1 N1 B1 131.3(2) . . ?
C13 N1 C1 119.1(2) . . ?
C13 N1 B1 108.7(2) . . ?
C14 N2 C15 119.3(2) . . ?
C14 N2 B1 109.0(2) . . ?
C15 N2 B1 130.5(2) . . ?
C27 N3 B2 130.6(2) . . ?
C51 N3 C27 118.9(2) . . ?
C51 N3 B2 109.5(2) . . ?
C39 N4 B2 133.1(2) . . ?
C52 N4 C39 118.0(2) . . ?
C52 N4 B2 108.7(2) . . ?
C2 C1 N1 120.1(3) . . ?
C6 C1 N1 119.4(3) . . ?
C6 C1 C2 120.4(3) . . ?
C1 C2 C7 123.0(3) . . ?
C3 C2 C1 118.6(3) . . ?
C3 C2 C7 118.3(3) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(3) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.2(3) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C10 120.9(3) . . ?
C5 C6 C1 118.8(3) . . ?
C5 C6 C10 120.2(3) . . ?
C2 C7 H7 108.0 . . ?
C2 C7 C8 112.9(3) . . ?
C2 C7 C9 110.5(3) . . ?
C8 C7 H7 108.0 . . ?
C8 C7 C9 109.2(3) . . ?
C9 C7 H7 108.0 . . ?
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 . . ?
C6 C10 H10 107.7 . . ?
C6 C10 C11 113.4(3) . . ?
C6 C10 C12 110.8(3) . . ?
C11 C10 H10 107.7 . . ?
C12 C10 H10 107.7 . . ?
C12 C10 C11 109.4(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 H13 125.0 . . ?
C14 C13 N1 110.0(3) . . ?
C14 C13 H13 125.0 . . ?
N2 C14 H14 125.1 . . ?
C13 C14 N2 109.7(3) . . ?
C13 C14 H14 125.1 . . ?
C16 C15 N2 119.9(2) . . ?
C16 C15 C20 120.9(3) . . ?
C20 C15 N2 119.1(3) . . ?
C15 C16 C21 121.9(2) . . ?
C17 C16 C15 118.6(3) . . ?
C17 C16 C21 119.4(3) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.7(3) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.1(3) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 119.3 . . ?
C18 C19 C20 121.3(3) . . ?
C20 C19 H19 119.3 . . ?
C15 C20 C24 121.4(3) . . ?
C19 C20 C15 118.2(3) . . ?
C19 C20 C24 120.4(3) . . ?
C16 C21 H21 107.9 . . ?
C16 C21 C22 111.3(3) . . ?
C16 C21 C23 110.3(2) . . ?
C22 C21 H21 107.9 . . ?
C23 C21 H21 107.9 . . ?
C23 C21 C22 111.2(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24 103.1 . . ?
C20 C24 H24A 112.1 . . ?
C20 C24 C26 114.2(6) . . ?
C20 C24 C26A 107.7(6) . . ?
C25 C24 C20 112.8(3) . . ?
C25 C24 H24 103.1 . . ?
C25 C24 H24A 112.1 . . ?
C25 C24 C26 118.0(7) . . ?
C25 C24 C26A 99.4(11) . . ?
C26 C24 H24 103.1 . . ?
C26A C24 H24A 112.1 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 C27 N3 119.1(2) . . ?
C32 C27 N3 119.8(2) . . ?
C32 C27 C28 121.1(3) . . ?
C27 C28 C33 121.4(3) . . ?
C29 C28 C27 118.1(3) . . ?
C29 C28 C33 120.6(3) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 C28 121.2(3) . . ?
C30 C29 H29 119.4 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.1(3) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 119.4 . . ?
C30 C31 C32 121.1(3) . . ?
C32 C31 H31 119.4 . . ?
C27 C32 C36 120.8(3) . . ?
C31 C32 C27 118.3(3) . . ?
C31 C32 C36 120.9(3) . . ?
C28 C33 H33 110.7 . . ?
C28 C33 H33A 103.7 . . ?
C28 C33 C35 110.9(3) . . ?
C28 C33 C34A 108.5(10) . . ?
C35 C33 H33 110.7 . . ?
C35 C33 H33A 103.7 . . ?
C35 C33 C34A 105.1(12) . . ?
C34A C33 H33 110.7 . . ?
C34 C33 C28 116.6(9) . . ?
C34 C33 H33A 103.7 . . ?
C34 C33 C35 116.1(12) . . ?
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 . . ?
C32 C36 H36 107.7 . . ?
C32 C36 C37 112.6(3) . . ?
C32 C36 C38 110.8(3) . . ?
C37 C36 H36 107.7 . . ?
C37 C36 C38 110.1(3) . . ?
C38 C36 H36 107.7 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 N4 118.7(2) . . ?
C44 C39 N4 119.5(2) . . ?
C44 C39 C40 121.7(3) . . ?
C39 C40 C45 120.9(2) . . ?
C41 C40 C39 118.0(3) . . ?
C41 C40 C45 121.1(3) . . ?
C40 C41 H41 119.5 . . ?
C42 C41 C40 120.9(3) . . ?
C42 C41 H41 119.5 . . ?
C41 C42 H42 119.7 . . ?
C43 C42 C41 120.5(3) . . ?
C43 C42 H42 119.7 . . ?
C42 C43 H43 119.5 . . ?
C42 C43 C44 121.0(3) . . ?
C44 C43 H43 119.5 . . ?
C39 C44 C43 117.9(3) . . ?
C39 C44 C48 121.9(3) . . ?
C43 C44 C48 120.2(3) . . ?
C40 C45 H45 107.3 . . ?
C40 C45 C46 111.8(2) . . ?
C40 C45 C47 113.4(3) . . ?
C46 C45 H45 107.3 . . ?
C46 C45 C47 109.5(2) . . ?
C47 C45 H45 107.3 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C48 H48 107.9 . . ?
C44 C48 C49 110.6(3) . . ?
C44 C48 C50 113.0(3) . . ?
C49 C48 H48 107.9 . . ?
C49 C48 C50 109.3(3) . . ?
C50 C48 H48 107.9 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N3 C51 H51 125.3 . . ?
C52 C51 N3 109.4(3) . . ?
C52 C51 H51 125.3 . . ?
N4 C52 H52 124.9 . . ?
C51 C52 N4 110.1(3) . . ?
C51 C52 H52 124.9 . . ?
H54A C54 H54B 109.0 . . ?
H54C C54 H54D 108.6 . . ?
C55 C54 H54A 110.9 . . ?
C55 C54 H54B 110.9 . . ?
C55 C54 H54C 110.3 . . ?
C55 C54 H54D 110.3 . . ?
C53 C54 H54A 110.9 . . ?
C53 C54 H54B 110.9 . . ?
C53 C54 C55 104.1(4) . . ?
C53A C54 H54C 110.3 . . ?
C53A C54 H54D 110.3 . . ?
C53A C54 C55 106.9(5) . . ?
C54 C55 H55A 111.1 . . ?
C54 C55 H55B 111.1 . . ?
C54 C55 C56 103.2(3) . . ?
H55A C55 H55B 109.1 . . ?
C56 C55 H55A 111.1 . . ?
C56 C55 H55B 111.1 . . ?
O3 C56 C55 105.5(2) . . ?
O3 C56 H56A 110.7 . . ?
O3 C56 H56B 110.7 . . ?
C55 C56 H56A 110.7 . . ?
C55 C56 H56B 110.7 . . ?
H56A C56 H56B 108.8 . . ?
O4 C57 H57A 110.5 . . ?
O4 C57 H57B 110.5 . . ?
O4 C57 C58 106.2(2) . . ?
H57A C57 H57B 108.7 . . ?
C58 C57 H57A 110.5 . . ?
C58 C57 H57B 110.5 . . ?
C57 C58 H58A 111.2 . . ?
C57 C58 H58B 111.2 . . ?
C57 C58 C59 102.8(2) . . ?
H58A C58 H58B 109.1 . . ?
C59 C58 H58A 111.2 . . ?
C59 C58 H58B 111.2 . . ?
C58 C59 H59A 111.1 . . ?
C58 C59 H59B 111.1 . . ?
H59A C59 H59B 109.1 . . ?
C60 C59 C58 103.3(2) . . ?
C60 C59 H59A 111.1 . . ?
C60 C59 H59B 111.1 . . ?
O4 C60 C59 105.5(2) . . ?
O4 C60 H60A 110.6 . . ?
O4 C60 H60B 110.6 . . ?
C59 C60 H60A 110.6 . . ?
C59 C60 H60B 110.6 . . ?
H60A C60 H60B 108.8 . . ?
O5 C61 H61A 110.5 . . ?
O5 C61 H61B 110.5 . . ?
O5 C61 C62 106.3(2) . . ?
H61A C61 H61B 108.7 . . ?
C62 C61 H61A 110.5 . . ?
C62 C61 H61B 110.5 . . ?
C61 C62 H62A 111.4 . . ?
C61 C62 H62B 111.4 . . ?
H62A C62 H62B 109.3 . . ?
C63 C62 C61 101.8(2) . . ?
C63 C62 H62A 111.4 . . ?
C63 C62 H62B 111.4 . . ?
C62 C63 H63A 111.1 . . ?
C62 C63 H63B 111.1 . . ?
C62 C63 C64 103.1(2) . . ?
H63A C63 H63B 109.1 . . ?
C64 C63 H63A 111.1 . . ?
C64 C63 H63B 111.1 . . ?
O5 C64 C63 104.7(2) . . ?
O5 C64 H64A 110.8 . . ?
O5 C64 H64B 110.8 . . ?
C63 C64 H64A 110.8 . . ?
C63 C64 H64B 110.8 . . ?
H64A C64 H64B 108.9 . . ?
O6 C65 H65A 110.7 . . ?
O6 C65 H65B 110.7 . . ?
O6 C65 C66 105.3(2) . . ?
H65A C65 H65B 108.8 . . ?
C66 C65 H65A 110.7 . . ?
C66 C65 H65B 110.7 . . ?
C65 C66 H66A 111.4 . . ?
C65 C66 H66B 111.4 . . ?
C65 C66 C67 101.8(2) . . ?
H66A C66 H66B 109.3 . . ?
C67 C66 H66A 111.4 . . ?
C67 C66 H66B 111.4 . . ?
C66 C67 H67A 111.1 . . ?
C66 C67 H67B 111.1 . . ?
H67A C67 H67B 109.1 . . ?
C68 C67 C66 103.3(2) . . ?
C68 C67 H67A 111.1 . . ?
C68 C67 H67B 111.1 . . ?
O6 C68 C67 105.4(2) . . ?
O6 C68 H68A 110.7 . . ?
O6 C68 H68B 110.7 . . ?
C67 C68 H68A 110.7 . . ?
C67 C68 H68B 110.7 . . ?
H68A C68 H68B 108.8 . . ?
O1 B1 N1 129.2(3) . . ?
O1 B1 N2 128.2(3) . . ?
N2 B1 N1 102.6(2) . . ?
O2 B2 N3 128.3(3) . . ?
O2 B2 N4 129.4(3) . . ?
N3 B2 N4 102.3(2) . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C33 C34A H34A 109.5 . . ?
C33 C34A H34B 109.5 . . ?
C33 C34A H34C 109.5 . . ?
H34A C34A H34B 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
O3 C53 H53A 110.7 . . ?
O3 C53 H53B 110.7 . . ?
C54 C53 O3 105.1(6) . . ?
C54 C53 H53A 110.7 . . ?
C54 C53 H53B 110.7 . . ?
H53A C53 H53B 108.8 . . ?
C24 C26A H26D 109.5 . . ?
C24 C26A H26E 109.5 . . ?
C24 C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C33 C34 H34D 109.5 . . ?
C33 C34 H34E 109.5 . . ?
C33 C34 H34F 109.5 . . ?
H34D C34 H34E 109.5 . . ?
H34D C34 H34F 109.5 . . ?
H34E C34 H34F 109.5 . . ?
O3 C53A C54 106.4(9) . . ?
O3 C53A H53C 110.5 . . ?
O3 C53A H53D 110.5 . . ?
C54 C53A H53C 110.5 . . ?
C54 C53A H53D 110.5 . . ?
H53C C53A H53D 108.6 . . ?
C70 C69 B3 121.7(3) . . ?
C74 C69 C70 115.0(3) . . ?
C74 C69 B3 123.3(3) . . ?
C69 C70 H70 118.4 . . ?
C71 C70 C69 123.1(3) . . ?
C71 C70 H70 118.4 . . ?
C70 C71 H71 119.9 . . ?
C72 C71 C70 120.2(3) . . ?
C72 C71 H71 119.9 . . ?
C71 C72 H72 120.7 . . ?
C71 C72 C73 118.7(3) . . ?
C73 C72 H72 120.7 . . ?
C72 C73 H73 119.7 . . ?
C72 C73 C74 120.6(3) . . ?
C74 C73 H73 119.7 . . ?
C69 C74 C73 122.5(3) . . ?
C69 C74 H74 118.8 . . ?
C73 C74 H74 118.8 . . ?
C76 C75 C80 113.7(3) . . ?
C76 C75 B3 124.6(3) . . ?
C80 C75 B3 121.7(3) . . ?
C75 C76 H76 118.5 . . ?
C77 C76 C75 123.0(3) . . ?
C77 C76 H76 118.5 . . ?
C76 C77 H77 119.7 . . ?
C78 C77 C76 120.5(3) . . ?
C78 C77 H77 119.7 . . ?
C77 C78 H78 120.5 . . ?
C79 C78 C77 119.0(3) . . ?
C79 C78 H78 120.5 . . ?
C78 C79 H79 120.3 . . ?
C78 C79 C80 119.4(3) . . ?
C80 C79 H79 120.3 . . ?
C75 C80 H80 117.9 . . ?
C79 C80 C75 124.3(3) . . ?
C79 C80 H80 117.9 . . ?
C82 C81 B3 123.6(3) . . ?
C86 C81 C82 114.3(3) . . ?
C86 C81 B3 122.1(2) . . ?
C81 C82 H82 118.7 . . ?
C83 C82 C81 122.6(3) . . ?
C83 C82 H82 118.7 . . ?
C82 C83 H83 119.6 . . ?
C84 C83 C82 120.9(3) . . ?
C84 C83 H83 119.6 . . ?
C83 C84 H84 120.8 . . ?
C83 C84 C85 118.3(3) . . ?
C85 C84 H84 120.8 . . ?
C84 C85 H85 119.8 . . ?
C86 C85 C84 120.5(3) . . ?
C86 C85 H85 119.8 . . ?
C81 C86 H86 118.3 . . ?
C85 C86 C81 123.4(3) . . ?
C85 C86 H86 118.3 . . ?
C88 C87 B3 122.8(3) . . ?
C92 C87 C88 113.7(3) . . ?
C92 C87 B3 123.5(3) . . ?
C87 C88 H88 118.4 . . ?
C89 C88 C87 123.3(3) . . ?
C89 C88 H88 118.4 . . ?
C88 C89 H89 119.9 . . ?
C90 C89 C88 120.3(3) . . ?
C90 C89 H89 119.9 . . ?
C89 C90 H90 120.6 . . ?
C91 C90 C89 118.8(3) . . ?
C91 C90 H90 120.6 . . ?
C90 C91 H91 119.8 . . ?
C90 C91 C92 120.3(4) . . ?
C92 C91 H91 119.8 . . ?
C87 C92 H92 118.2 . . ?
C91 C92 C87 123.6(3) . . ?
C91 C92 H92 118.2 . . ?
C69 B3 C81 107.0(2) . . ?
C75 B3 C69 111.2(2) . . ?
C75 B3 C81 110.2(2) . . ?
C75 B3 C87 109.1(3) . . ?
C87 B3 C69 110.0(2) . . ?
C87 B3 C81 109.3(2) . . ?

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 B1 N1 -92.9(6) . . . . ?
Y1 O1 B1 N2 82.9(6) . . . . ?
Y1 O2 B2 N3 -72.1(10) . . . . ?
Y1 O2 B2 N4 106.3(9) . . . . ?
Y1 O3 C56 C55 -149.41(19) . . . . ?
Y1 O3 C53 C54 174.0(5) . . . . ?
Y1 O3 C53A C54 154.5(5) . . . . ?
Y1 O4 C57 C58 -169.99(19) . . . . ?
Y1 O4 C60 C59 -166.78(17) . . . . ?
Y1 O5 C61 C62 -176.56(17) . . . . ?
Y1 O5 C64 C63 152.53(18) . . . . ?
Y1 O6 C65 C66 -154.51(18) . . . . ?
Y1 O6 C68 C67 178.79(18) . . . . ?
O4 C57 C58 C59 -29.0(3) . . . . ?
O5 C61 C62 C63 30.6(3) . . . . ?
O6 C65 C66 C67 -35.8(3) . . . . ?
N1 C1 C2 C3 177.3(3) . . . . ?
N1 C1 C2 C7 0.0(4) . . . . ?
N1 C1 C6 C5 -178.3(3) . . . . ?
N1 C1 C6 C10 -1.6(4) . . . . ?
N1 C13 C14 N2 -0.3(3) . . . . ?
N2 C15 C16 C17 -179.9(3) . . . . ?
N2 C15 C16 C21 -2.1(4) . . . . ?
N2 C15 C20 C19 179.2(3) . . . . ?
N2 C15 C20 C24 -1.0(4) . . . . ?
N3 C27 C28 C29 179.9(2) . . . . ?
N3 C27 C28 C33 -1.3(4) . . . . ?
N3 C27 C32 C31 179.1(2) . . . . ?
N3 C27 C32 C36 1.1(4) . . . . ?
N3 C51 C52 N4 1.0(3) . . . . ?
N4 C39 C40 C41 176.6(3) . . . . ?
N4 C39 C40 C45 -4.2(4) . . . . ?
N4 C39 C44 C43 -176.5(3) . . . . ?
N4 C39 C44 C48 2.6(4) . . . . ?
C1 N1 C13 C14 -170.0(3) . . . . ?
C1 N1 B1 O1 -14.8(5) . . . . ?
C1 N1 B1 N2 168.6(3) . . . . ?
C1 C2 C3 C4 0.6(5) . . . . ?
C1 C2 C7 C8 -132.2(3) . . . . ?
C1 C2 C7 C9 105.2(3) . . . . ?
C1 C6 C10 C11 158.0(3) . . . . ?
C1 C6 C10 C12 -78.5(4) . . . . ?
C2 C1 C6 C5 -1.6(4) . . . . ?
C2 C1 C6 C10 175.1(3) . . . . ?
C2 C3 C4 C5 -0.9(5) . . . . ?
C3 C2 C7 C8 50.5(4) . . . . ?
C3 C2 C7 C9 -72.2(3) . . . . ?
C3 C4 C5 C6 -0.1(6) . . . . ?
C4 C5 C6 C1 1.3(5) . . . . ?
C4 C5 C6 C10 -175.4(3) . . . . ?
C5 C6 C10 C11 -25.3(4) . . . . ?
C5 C6 C10 C12 98.1(4) . . . . ?
C6 C1 C2 C3 0.7(4) . . . . ?
C6 C1 C2 C7 -176.7(3) . . . . ?
C7 C2 C3 C4 178.0(3) . . . . ?
C13 N1 C1 C2 -76.5(3) . . . . ?
C13 N1 C1 C6 100.2(3) . . . . ?
C13 N1 B1 O1 176.5(3) . . . . ?
C13 N1 B1 N2 -0.1(3) . . . . ?
C14 N2 C15 C16 87.7(3) . . . . ?
C14 N2 C15 C20 -89.2(3) . . . . ?
C14 N2 B1 O1 -176.7(3) . . . . ?
C14 N2 B1 N1 0.0(3) . . . . ?
C15 N2 C14 C13 168.6(3) . . . . ?
C15 N2 B1 O1 16.6(5) . . . . ?
C15 N2 B1 N1 -166.7(2) . . . . ?
C15 C16 C17 C18 2.0(4) . . . . ?
C15 C16 C21 C22 120.8(3) . . . . ?
C15 C16 C21 C23 -115.2(3) . . . . ?
C15 C20 C24 C25 -119.9(3) . . . . ?
C15 C20 C24 C26 101.7(11) . . . . ?
C15 C20 C24 C26A 131.4(14) . . . . ?
C16 C15 C20 C19 2.3(4) . . . . ?
C16 C15 C20 C24 -177.9(3) . . . . ?
C16 C17 C18 C19 -0.4(5) . . . . ?
C17 C16 C21 C22 -61.4(3) . . . . ?
C17 C16 C21 C23 62.6(4) . . . . ?
C17 C18 C19 C20 -0.4(5) . . . . ?
C18 C19 C20 C15 -0.6(5) . . . . ?
C18 C19 C20 C24 179.6(3) . . . . ?
C19 C20 C24 C25 59.9(4) . . . . ?
C19 C20 C24 C26 -78.5(11) . . . . ?
C19 C20 C24 C26A -48.8(14) . . . . ?
C20 C15 C16 C17 -3.1(4) . . . . ?
C20 C15 C16 C21 174.8(3) . . . . ?
C21 C16 C17 C18 -175.8(3) . . . . ?
C27 N3 C51 C52 -169.8(2) . . . . ?
C27 N3 B2 O2 -13.8(5) . . . . ?
C27 N3 B2 N4 167.5(2) . . . . ?
C27 C28 C29 C30 1.7(4) . . . . ?
C27 C28 C33 C35 -108.3(3) . . . . ?
C27 C28 C33 C34A 136.7(15) . . . . ?
C27 C28 C33 C34 115.7(18) . . . . ?
C27 C32 C36 C37 -135.4(3) . . . . ?
C27 C32 C36 C38 100.7(3) . . . . ?
C28 C27 C32 C31 1.5(4) . . . . ?
C28 C27 C32 C36 -176.6(3) . . . . ?
C28 C29 C30 C31 -0.1(5) . . . . ?
C29 C28 C33 C35 70.5(4) . . . . ?
C29 C28 C33 C34A -44.5(15) . . . . ?
C29 C28 C33 C34 -65.5(18) . . . . ?
C29 C30 C31 C32 -0.9(5) . . . . ?
C30 C31 C32 C27 0.2(4) . . . . ?
C30 C31 C32 C36 178.2(3) . . . . ?
C31 C32 C36 C37 46.6(4) . . . . ?
C31 C32 C36 C38 -77.3(4) . . . . ?
C32 C27 C28 C29 -2.4(4) . . . . ?
C32 C27 C28 C33 176.4(3) . . . . ?
C33 C28 C29 C30 -177.1(3) . . . . ?
C39 N4 C52 C51 174.6(2) . . . . ?
C39 N4 B2 O2 7.2(5) . . . . ?
C39 N4 B2 N3 -174.1(2) . . . . ?
C39 C40 C41 C42 0.2(4) . . . . ?
C39 C40 C45 C46 80.9(3) . . . . ?
C39 C40 C45 C47 -154.7(3) . . . . ?
C39 C44 C48 C49 -101.8(3) . . . . ?
C39 C44 C48 C50 135.3(3) . . . . ?
C40 C39 C44 C43 1.1(4) . . . . ?
C40 C39 C44 C48 -179.7(3) . . . . ?
C40 C41 C42 C43 0.6(5) . . . . ?
C41 C40 C45 C46 -99.9(3) . . . . ?
C41 C40 C45 C47 24.5(4) . . . . ?
C41 C42 C43 C44 -0.5(5) . . . . ?
C42 C43 C44 C39 -0.3(5) . . . . ?
C42 C43 C44 C48 -179.5(3) . . . . ?
C43 C44 C48 C49 77.3(4) . . . . ?
C43 C44 C48 C50 -45.6(4) . . . . ?
C44 C39 C40 C41 -1.0(4) . . . . ?
C44 C39 C40 C45 178.1(3) . . . . ?
C45 C40 C41 C42 -179.0(3) . . . . ?
C51 N3 C27 C28 88.6(3) . . . . ?
C51 N3 C27 C32 -89.1(3) . . . . ?
C51 N3 B2 O2 178.4(3) . . . . ?
C51 N3 B2 N4 -0.2(3) . . . . ?
C52 N4 C39 C40 -98.2(3) . . . . ?
C52 N4 C39 C44 79.5(3) . . . . ?
C52 N4 B2 O2 -177.9(3) . . . . ?
C52 N4 B2 N3 0.8(3) . . . . ?
C54 C55 C56 O3 -28.3(3) . . . . ?
C55 C54 C53 O3 -31.5(10) . . . . ?
C55 C54 C53A O3 15.9(13) . . . . ?
C56 O3 C53 C54 13.9(11) . . . . ?
C56 O3 C53A C54 -33.8(12) . . . . ?
C57 O4 C60 C59 12.9(3) . . . . ?
C57 C58 C59 C60 36.3(3) . . . . ?
C58 C59 C60 O4 -30.6(3) . . . . ?
C60 O4 C57 C58 10.3(3) . . . . ?
C61 O5 C64 C63 -14.8(3) . . . . ?
C61 C62 C63 C64 -39.0(3) . . . . ?
C62 C63 C64 O5 33.7(3) . . . . ?
C64 O5 C61 C62 -10.0(3) . . . . ?
C65 O6 C68 C67 4.8(3) . . . . ?
C65 C66 C67 C68 38.2(3) . . . . ?
C66 C67 C68 O6 -27.0(3) . . . . ?
C68 O6 C65 C66 19.7(3) . . . . ?
B1 N1 C1 C2 115.8(3) . . . . ?
B1 N1 C1 C6 -67.5(4) . . . . ?
B1 N1 C13 C14 0.3(3) . . . . ?
B1 N2 C14 C13 0.2(3) . . . . ?
B1 N2 C15 C16 -106.8(3) . . . . ?
B1 N2 C15 C20 76.3(4) . . . . ?
B2 N3 C27 C28 -78.1(4) . . . . ?
B2 N3 C27 C32 104.2(3) . . . . ?
B2 N3 C51 C52 -0.4(3) . . . . ?
B2 N4 C39 C40 76.3(4) . . . . ?
B2 N4 C39 C44 -106.0(3) . . . . ?
B2 N4 C52 C51 -1.2(3) . . . . ?
C53 O3 C56 C55 9.2(7) . . . . ?
C53 C54 C55 C56 36.9(7) . . . . ?
C53A O3 C56 C55 38.7(9) . . . . ?
C53A C54 C55 C56 7.5(9) . . . . ?
C69 C70 C71 C72 -0.5(5) . . . . ?
C70 C69 C74 C73 0.8(5) . . . . ?
C70 C69 B3 C75 71.9(3) . . . . ?
C70 C69 B3 C81 -48.6(4) . . . . ?
C70 C69 B3 C87 -167.1(3) . . . . ?
C70 C71 C72 C73 0.3(5) . . . . ?
C71 C72 C73 C74 0.4(5) . . . . ?
C72 C73 C74 C69 -0.9(5) . . . . ?
C74 C69 C70 C71 -0.1(5) . . . . ?
C74 C69 B3 C75 -108.9(3) . . . . ?
C74 C69 B3 C81 130.7(3) . . . . ?
C74 C69 B3 C87 12.1(4) . . . . ?
C75 C76 C77 C78 1.1(5) . . . . ?
C76 C75 C80 C79 -1.6(4) . . . . ?
C76 C75 B3 C69 -6.5(4) . . . . ?
C76 C75 B3 C81 112.0(3) . . . . ?
C76 C75 B3 C87 -128.0(3) . . . . ?
C76 C77 C78 C79 -1.2(5) . . . . ?
C77 C78 C79 C80 -0.1(5) . . . . ?
C78 C79 C80 C75 1.6(5) . . . . ?
C80 C75 C76 C77 0.3(4) . . . . ?
C80 C75 B3 C69 172.6(2) . . . . ?
C80 C75 B3 C81 -69.0(3) . . . . ?
C80 C75 B3 C87 51.0(3) . . . . ?
C81 C82 C83 C84 -0.5(5) . . . . ?
C82 C81 C86 C85 0.8(4) . . . . ?
C82 C81 B3 C69 145.1(3) . . . . ?
C82 C81 B3 C75 24.1(4) . . . . ?
C82 C81 B3 C87 -95.9(3) . . . . ?
C82 C83 C84 C85 0.8(5) . . . . ?
C83 C84 C85 C86 -0.3(5) . . . . ?
C84 C85 C86 C81 -0.5(5) . . . . ?
C86 C81 C82 C83 -0.3(4) . . . . ?
C86 C81 B3 C69 -37.4(4) . . . . ?
C86 C81 B3 C75 -158.5(3) . . . . ?
C86 C81 B3 C87 81.6(3) . . . . ?
C87 C88 C89 C90 1.3(5) . . . . ?
C88 C87 C92 C91 2.6(5) . . . . ?
C88 C87 B3 C69 79.2(3) . . . . ?
C88 C87 B3 C75 -158.5(2) . . . . ?
C88 C87 B3 C81 -37.9(4) . . . . ?
C88 C89 C90 C91 0.9(5) . . . . ?
C89 C90 C91 C92 -1.3(5) . . . . ?
C90 C91 C92 C87 -0.6(5) . . . . ?
C92 C87 C88 C89 -3.0(4) . . . . ?
C92 C87 B3 C69 -99.2(3) . . . . ?
C92 C87 B3 C75 23.0(4) . . . . ?
C92 C87 B3 C81 143.7(3) . . . . ?
B3 C69 C70 C71 179.2(3) . . . . ?
B3 C69 C74 C73 -178.5(3) . . . . ?
B3 C75 C76 C77 179.4(3) . . . . ?
B3 C75 C80 C79 179.2(3) . . . . ?
B3 C81 C82 C83 177.4(3) . . . . ?
B3 C81 C86 C85 -176.9(3) . . . . ?
B3 C87 C88 C89 178.4(3) . . . . ?
B3 C87 C92 C91 -178.8(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 1.269
_oxdiff_exptl_absorpt_empirical_full_min 0.754
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-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_2Dy
_database_code_depnum_ccdc_archive 'CCDC 2043763'
loop_
_audit_author_name
_audit_author_address
'Ashley Wooles'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2020-11-11 deposited with the CCDC.	2020-12-11 downloaded from the CCDC.
;
_manchester_internal_diff_code   astl478
_manchester_internal_STL_name    DYLTH9
_manchester_internal_coll_client LTH
_manchester_internal_coll_date   19/07/2019
_manchester_internal_process_date 22/07/2019
_manchester_internal_process_user AW/LTH
_manchester_internal_solution_date 22/07/2019
_manchester_internal_solution_user LTH/AW
_manchester_internal_refinement_date 24/07/2019
_manchester_internal_refinement_user AW/LTH
_manchester_internal_validation_date 24/07/2019
_manchester_internal_validation_user AW/LTH
_manchester_internal_archive_date 24/07/2019
_manchester_internal_archive_user AW
_refine_special_details          
;
Each THF molecule and the benzene lattice solvent is disordered over a special position.
C-C and C-O bond distances within the THF molecules were restrained to be approximately 1.55 and 1.45 A, respectively.
Other selected chemically equivalent C-C and C-O distances in the Benzene and THF molecules were restrained to be approximately equal.
Aromatic C-C bonds were restrained to be approximately 1.39 A.  
Enhanced rigid bond and similarity thermal restraints were applied to all atoms to aid refinement. 
The lattice solvent was refined isotpropically and the benzene molecule was restrained to be approximately planar.
;
_audit_creation_date             2019-07-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H104 B2 Dy N4 O6, C24 H20 B, C6 H6'
_chemical_formula_sum            'C98 H130 B3 Dy N4 O6'
_chemical_formula_weight         1654.98
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Dy B3 O6 N4 C60 H80'
_chemical_oxdiff_usercomment     LTH
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      orthorhombic
_space_group_IT_number           63
_space_group_name_H-M_alt        'C m c m'
_space_group_name_Hall           '-C 2c 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, -z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z-1/2'
'-x, y, z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.5114(3)
_cell_length_b                   19.5012(3)
_cell_length_c                   19.8810(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9115.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    30984
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.3570
_cell_measurement_theta_min      2.0380
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.873
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.553
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3500
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
31 -9 5 0.1074
5 21 17 0.0793
-16 -3 24 0.1257
20 -1 22 0.0961
-20 1 -22 0.0961
20 12 -19 0.0975
-29 13 3 0.0455
20 -21 8 0.1039
2 -18 21 0.1490
-3 -23 -15 0.1121

_exptl_crystal_size_max          0.295
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.185
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
30.9584 -8.9682 4.9923 -0.9114 -0.3618 -0.2220
4.9704 20.9761 16.9590 0.3720 -0.9123 -0.0363
-15.9875 -3.0053 23.9654 0.2058 -0.3486 0.8999
19.9603 -0.9852 21.9616 -0.5188 -0.8102 0.2312
-19.9603 0.9852 -21.9616 0.5188 0.8102 -0.2312
19.9734 11.9962 -18.9795 -0.0804 -0.0080 -1.0015
-28.9681 12.9645 2.9920 0.9465 0.0516 0.3146
19.9804 -20.9593 7.9964 -0.9823 -0.0605 0.2420
1.9977 -17.9742 20.9763 -0.5524 -0.2164 0.7993
-2.9731 -22.9721 -14.9614 -0.4710 0.8734 0.0881

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0136
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            54368
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.024
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         1.700
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -78.00  96.00   1.00   15.00    --    7.50  57.00 -58.00  174
  2  ω    -49.00   1.00   1.00   15.00    --    7.50  60.00   0.00   50
  3  ω     26.00  53.00   1.00   15.00    --    7.50  60.00   0.00   27
  4  ω    -78.00 -51.00   1.00   15.00    --    7.50  30.00-180.00   27
  5  ω    -80.00  96.00   1.00   15.00    --    7.50  30.00-120.00  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      -0.0217227000
_diffrn_orient_matrix_UB_12      0.0251064000
_diffrn_orient_matrix_UB_13      -0.0027543000
_diffrn_orient_matrix_UB_21      -0.0131808000
_diffrn_orient_matrix_UB_22      -0.0195185000
_diffrn_orient_matrix_UB_23      -0.0257881000
_diffrn_orient_matrix_UB_31      -0.0162434000
_diffrn_orient_matrix_UB_32      -0.0176853000
_diffrn_orient_matrix_UB_33      0.0244963000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\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                3872
_reflns_number_total             4264
_reflns_odcompleteness_completeness 99.92
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.888
_refine_diff_density_min         -0.926
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         4264
_refine_ls_number_restraints     536
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0629
_refine_ls_restrained_S_all      1.224
_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)+(0.0214P)²+105.1352P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1322
_refine_ls_wR_factor_ref         0.1342
_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. Restrained distances
 C30-C29 = C29-C28 = C25-C24 = C26-C25 = C27-C26 = C1F-C1E = C1E-C1D = C1D-C1C
 = C1C-C1B = C1B-C1A = C1F-C1A = C29-C28 = C30-C29 = C31-C30 = C31-C30_$1 =
 C30_$1-C29_$1 = C29_$1-C28
 1.39 with sigma of 0.01
 C23-C22 = C23-C22A = C23A-C22A = C17-C16 = C16-C15 = C15-C14 = C19-C20 = C20-
 C21 = C18-C19
 1.55 with sigma of 0.01
 O2-C14 = O2-C17 = O4-C23A = O4-C22
 1.45 with sigma of 0.01
 C20-O3 \\sim O3-C19
 with sigma of 0.02
 C1A-C1D \\sim C1C-C1F \\sim C1E-C1B
 with sigma of 0.02
 C1F-C1D \\sim C1E-C1C \\sim C1E-C1A \\sim C1F-C1B \\sim C1C-C1A \\sim C1D-C1B
 with sigma of 0.01
 C14-C16 \\sim C15-C17
 with sigma of 0.02
 C29_$1-C30 \\sim C29-C30_$1 \\sim C28-C31
 with sigma of 0.01
3. Restrained planarity
 C1A, C1B, C1C, C1D, C1E, C1F
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
5. 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
6. Others
 Fixed Sof: O4(0.25) C23(0.25) H23A(0.25) H23B(0.25) O2(0.25) O3(0.5)
 C14(0.25) H14A(0.25) H14B(0.25) C15(0.25) H15A(0.25) H15B(0.25) C16(0.25)
 H16A(0.25) H16B(0.25) C17(0.25) H17A(0.25) H17B(0.25) C18(0.5) H18A(0.5)
 H18B(0.5) C19(0.5) H19A(0.5) H19B(0.5) C20(0.5) H20A(0.5) H20B(0.5) C21(0.5)
 H21A(0.5) H21B(0.5) C22(0.25) H22A(0.25) H22B(0.25) C1A(0.25) H1A(0.25)
 C1B(0.25) H1B(0.25) C1C(0.25) H1C(0.25) C1D(0.25) H1D(0.25) C1E(0.25)
 H1E(0.25) C1F(0.25) H1F(0.25) C23A(0.25) H23C(0.25) H23D(0.25) C22A(0.25)
 H22C(0.25) H22D(0.25)
7.a Ternary CH refined with riding coordinates:
 C8(H8), C11(H11)
7.b Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,
 H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B),
 C22(H22A,H22B), C23A(H23C,H23D), C22A(H22C,H22D)
7.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C5(H5), C6(H6), C25(H25), C26(H26), C27(H27), C29(H29),
 C30(H30), C1A(H1A), C1B(H1B), C1C(H1C), C1D(H1D), C1E(H1E), C1F(H1F), C31(H31)
7.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.000000 0.25034(2) 0.750000 0.02607(15) Uani 1 4 d S TU P . .
O1 O 0.0908(2) 0.2465(3) 0.750000 0.0464(13) Uani 1 2 d S TU P A .
O4 O 0.0031(13) 0.1292(4) 0.755(2) 0.034(4) Uani 0.25 1 d D U . A -1
N1 N 0.18427(19) 0.2206(2) 0.6919(4) 0.0615(13) Uani 1 1 d . U . . .
C1 C 0.2386(2) 0.2035(3) 0.7172(4) 0.076(2) Uani 1 1 d . U . . .
H1 H 0.270817 0.193384 0.690016 0.091 Uiso 1 1 calc R . . . .
C2 C 0.1777(3) 0.2344(3) 0.6220(5) 0.0706(16) Uani 1 1 d . U . . .
C3 C 0.1860(4) 0.3016(4) 0.5991(6) 0.109(2) Uani 1 1 d . U . . .
C4 C 0.1814(4) 0.3125(5) 0.5293(6) 0.122(3) Uani 1 1 d . U . . .
H4 H 0.187103 0.357480 0.512292 0.147 Uiso 1 1 calc R . . . .
C5 C 0.1694(4) 0.2618(5) 0.4855(6) 0.109(3) Uani 1 1 d . U . . .
H5 H 0.166147 0.271684 0.438889 0.131 Uiso 1 1 calc R . . . .
C6 C 0.1617(3) 0.1962(4) 0.5082(5) 0.084(2) Uani 1 1 d . U . . .
H6 H 0.153056 0.160464 0.477347 0.101 Uiso 1 1 calc R . . . .
C7 C 0.1668(3) 0.1819(3) 0.5773(4) 0.0684(16) Uani 1 1 d . U . . .
C8 C 0.2001(5) 0.3584(4) 0.6478(7) 0.147(3) Uani 1 1 d . U . . .
H8 H 0.186802 0.344616 0.693602 0.176 Uiso 1 1 calc R . . . .
C9 C 0.1678(6) 0.4272(5) 0.6262(9) 0.205(6) Uani 1 1 d . U . . .
H9A H 0.185047 0.445682 0.585184 0.308 Uiso 1 1 calc GR . . . .
H9B H 0.170857 0.461118 0.662441 0.308 Uiso 1 1 calc GR . . . .
H9C H 0.127561 0.417025 0.617861 0.308 Uiso 1 1 calc GR . . . .
C10 C 0.2632(6) 0.3718(5) 0.6508(7) 0.151(4) Uani 1 1 d . U . . .
H10A H 0.282819 0.330335 0.666182 0.226 Uiso 1 1 calc GR . . . .
H10B H 0.270703 0.409429 0.682153 0.226 Uiso 1 1 calc GR . . . .
H10C H 0.276967 0.384255 0.605897 0.226 Uiso 1 1 calc GR . . . .
C11 C 0.1620(4) 0.1082(4) 0.6015(4) 0.079(2) Uani 1 1 d . U . . .
H11 H 0.157753 0.108837 0.651517 0.094 Uiso 1 1 calc R . . . .
C12 C 0.1097(5) 0.0718(6) 0.5717(6) 0.139(4) Uani 1 1 d . U . . .
H12A H 0.075447 0.098735 0.581507 0.209 Uiso 1 1 calc GR . . . .
H12B H 0.105964 0.026133 0.591774 0.209 Uiso 1 1 calc GR . . . .
H12C H 0.114228 0.067439 0.522909 0.209 Uiso 1 1 calc GR . . . .
C13 C 0.2161(5) 0.0682(4) 0.5845(5) 0.110(3) Uani 1 1 d . U . . .
H13A H 0.220236 0.064979 0.535502 0.164 Uiso 1 1 calc GR . . . .
H13B H 0.213686 0.021965 0.603615 0.164 Uiso 1 1 calc GR . . . .
H13C H 0.249191 0.091979 0.603366 0.164 Uiso 1 1 calc GR . . . .
C23 C 0.0421(7) 0.0172(9) 0.7616(14) 0.043(5) Uiso 0.25 1 d D U . A -1
H23A H 0.051890 0.014179 0.809909 0.052 Uiso 0.25 1 calc R . . A -1
H23B H 0.063502 -0.018005 0.736183 0.052 Uiso 0.25 1 calc R . . A -1
B1 B 0.1476(4) 0.2315(4) 0.750000 0.051(2) Uani 1 2 d S TU P . .
O2 O -0.0042(12) 0.3703(4) 0.7434(19) 0.033(5) Uani 0.25 1 d D U . A -1
O3 O 0.0043(11) 0.2654(3) 0.6330(3) 0.042(2) Uani 0.5 1 d D U . A -1
C14 C 0.0382(9) 0.4098(10) 0.7071(12) 0.035(5) Uani 0.25 1 d D U . A -1
H14A H 0.028070 0.414129 0.659013 0.042 Uiso 0.25 1 calc R . . A -1
H14B H 0.076223 0.388179 0.710808 0.042 Uiso 0.25 1 calc R . . A -1
C15 C 0.0373(6) 0.4803(8) 0.7423(16) 0.035(5) Uani 0.25 1 d D U . A -1
H15A H 0.067707 0.483057 0.776703 0.042 Uiso 0.25 1 calc R . . A -1
H15B H 0.043077 0.517584 0.709205 0.042 Uiso 0.25 1 calc R . . A -1
C16 C -0.0217(8) 0.4862(8) 0.7754(13) 0.039(5) Uani 0.25 1 d D U . A -1
H16A H -0.045706 0.519522 0.750708 0.047 Uiso 0.25 1 calc R . . A -1
H16B H -0.018163 0.501515 0.822652 0.047 Uiso 0.25 1 calc R . . A -1
C17 C -0.0481(8) 0.4138(10) 0.7721(12) 0.034(5) Uani 0.25 1 d D U . A -1
H17A H -0.058763 0.397648 0.817576 0.041 Uiso 0.25 1 calc R . . A -1
H17B H -0.082515 0.413757 0.743296 0.041 Uiso 0.25 1 calc R . . A -1
C18 C -0.0282(5) 0.2299(7) 0.5861(5) 0.053(2) Uani 0.5 1 d D U . A -1
H18A H -0.069075 0.238980 0.594208 0.063 Uiso 0.5 1 calc R . . A -1
H18B H -0.021568 0.180052 0.590942 0.063 Uiso 0.5 1 calc R . . A -1
C19 C -0.0123(6) 0.2526(7) 0.5159(4) 0.068(3) Uani 0.5 1 d D U . A -1
H19A H 0.007620 0.215379 0.491598 0.081 Uiso 0.5 1 calc R . . A -1
H19B H -0.046637 0.265709 0.490059 0.081 Uiso 0.5 1 calc R . . A -1
C20 C 0.0263(6) 0.3135(7) 0.5253(5) 0.072(3) Uani 0.5 1 d D U . A -1
H20A H 0.005683 0.356681 0.515969 0.087 Uiso 0.5 1 calc R . . A -1
H20B H 0.059453 0.310479 0.494720 0.087 Uiso 0.5 1 calc R . . A -1
C21 C 0.0457(5) 0.3112(7) 0.5984(5) 0.053(3) Uani 0.5 1 d D U . A -1
H21A H 0.084727 0.292608 0.601902 0.063 Uiso 0.5 1 calc R . . A -1
H21B H 0.044998 0.357676 0.618526 0.063 Uiso 0.5 1 calc R . . A -1
C22 C 0.0524(9) 0.0901(9) 0.7332(11) 0.039(4) Uiso 0.25 1 d D U . A -1
H22A H 0.087859 0.110013 0.751811 0.047 Uiso 0.25 1 calc R . . A -1
H22B H 0.055228 0.089159 0.683558 0.047 Uiso 0.25 1 calc R . . A -1
C24 C 0.500000 0.3012(4) 0.6862(4) 0.0399(16) Uani 1 2 d DS TU P . .
C25 C 0.4499(3) 0.3290(3) 0.6607(3) 0.0542(15) Uani 1 1 d D U . . .
H25 H 0.414572 0.312190 0.676897 0.065 Uiso 1 1 calc R . . . .
C26 C 0.4497(3) 0.3806(3) 0.6124(3) 0.0725(19) Uani 1 1 d D U . . .
H26 H 0.414638 0.398131 0.596123 0.087 Uiso 1 1 calc R . . . .
C27 C 0.500000 0.4063(5) 0.5883(5) 0.080(3) Uani 1 2 d DS TU P . .
H27 H 0.499999 0.441438 0.555188 0.096 Uiso 1 2 calc RS T P . .
C28 C 0.4450(3) 0.1952(3) 0.750000 0.0397(16) Uani 1 2 d DS TU P . .
C29 C 0.4218(2) 0.1702(3) 0.6904(3) 0.0569(16) Uani 1 1 d D U . . .
H29 H 0.436750 0.186319 0.648879 0.068 Uiso 1 1 calc R . . . .
C30 C 0.3777(2) 0.1226(3) 0.6889(3) 0.080(2) Uani 1 1 d D U . . .
H30 H 0.362681 0.106249 0.647563 0.096 Uiso 1 1 calc R . . . .
B2 B 0.500000 0.2472(6) 0.750000 0.035(2) Uani 1 4 d S TU P . .
C1A C 0.0256(9) 0.4821(16) 1.0394(12) 0.086(7) Uiso 0.25 1 d D U . B -1
H1A H 0.053698 0.467262 1.070493 0.103 Uiso 0.25 1 calc R . . B -1
C1B C 0.0416(8) 0.5156(19) 0.9808(14) 0.080(7) Uiso 0.25 1 d D U . B -1
H1B H 0.080695 0.524513 0.972199 0.097 Uiso 0.25 1 calc R . . B -1
C1C C 0.0004(10) 0.5364(13) 0.9345(11) 0.090(6) Uiso 0.25 1 d D U . B -1
H1C H 0.011365 0.558740 0.894121 0.108 Uiso 0.25 1 calc R . . B -1
C1D C -0.0570(9) 0.5242(18) 0.9478(14) 0.083(7) Uiso 0.25 1 d D U . B -1
H1D H -0.085170 0.538520 0.916577 0.100 Uiso 0.25 1 calc R . . B -1
C1E C -0.0729(8) 0.491(2) 1.0068(17) 0.089(7) Uiso 0.25 1 d D U . B -1
H1E H -0.111988 0.482471 1.015703 0.107 Uiso 0.25 1 calc R . . B -1
C1F C -0.0318(11) 0.4700(15) 1.0527(12) 0.090(7) Uiso 0.25 1 d D U . B -1
H1F H -0.042801 0.447589 1.093089 0.108 Uiso 0.25 1 calc R . . B -1
C31 C 0.3564(4) 0.1001(4) 0.750000 0.089(3) Uani 1 2 d DS TU P . .
H31 H 0.326030 0.067977 0.750000 0.107 Uiso 1 2 calc RS T P . .
C23A C -0.0386(9) 0.0815(10) 0.7814(12) 0.038(4) Uiso 0.25 1 d D U . A -1
H23C H -0.077598 0.095294 0.768295 0.045 Uiso 0.25 1 calc R . . A -1
H23D H -0.036357 0.079283 0.831040 0.045 Uiso 0.25 1 calc R . . A -1
C22A C -0.0229(6) 0.0115(9) 0.750(3) 0.042(4) Uiso 0.25 1 d D U . A -1
H22C H -0.032725 0.008939 0.701338 0.051 Uiso 0.25 1 calc R . . A -1
H22D H -0.039997 -0.027661 0.774103 0.051 Uiso 0.25 1 calc R . . A -1


_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 O1 2.136(5) . ?
Dy1 O1 2.136(5) 11 ?
Dy1 O4 2.365(8) . ?
Dy1 O2 2.346(9) . ?
Dy1 O3 2.347(6) . ?
O1 B1 1.367(10) . ?
O4 C22 1.453(10) . ?
O4 C23A 1.453(10) . ?
N1 C1 1.413(8) . ?
N1 C2 1.425(11) . ?
N1 B1 1.457(8) . ?
C1 C1 1.306(17) 10_557 ?
C2 C3 1.401(9) . ?
C2 C7 1.379(11) . ?
C3 C4 1.408(16) . ?
C3 C8 1.508(16) . ?
C4 C5 1.345(15) . ?
C5 C6 1.369(10) . ?
C6 C7 1.408(11) . ?
C7 C11 1.520(8) . ?
C8 C9 1.602(15) . ?
C8 C10 1.506(17) . ?
C11 C12 1.538(11) . ?
C11 C13 1.531(12) . ?
C23 C22 1.548(10) . ?
C23 C22A 1.550(10) . ?
O2 C14 1.452(10) . ?
O2 C17 1.452(10) . ?
O3 C18 1.389(18) . ?
O3 C21 1.488(19) . ?
C14 C15 1.543(10) . ?
C15 C16 1.541(10) . ?
C16 C17 1.544(10) . ?
C18 C19 1.512(8) . ?
C19 C20 1.507(9) . ?
C20 C21 1.523(9) . ?
C24 C25 1.392(6) 11_655 ?
C24 C25 1.392(6) . ?
C24 B2 1.648(11) . ?
C25 C26 1.390(7) . ?
C26 C27 1.370(7) . ?
C28 C29 1.393(5) . ?
C28 C29 1.393(5) 10_557 ?
C28 B2 1.643(10) . ?
C29 C30 1.392(5) . ?
C30 C31 1.385(6) . ?
C1A C1B 1.389(9) . ?
C1A C1F 1.394(9) . ?
C1B C1C 1.397(9) . ?
C1C C1D 1.395(9) . ?
C1D C1E 1.391(9) . ?
C1E C1F 1.391(9) . ?
C23A C22A 1.548(10) . ?

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 O1 175.9(3) . 11 ?
O1 Dy1 O4 86.2(7) . . ?
O1 Dy1 O4 89.7(8) 11 . ?
O1 Dy1 O2 89.6(7) 11 . ?
O1 Dy1 O2 94.5(7) . . ?
O1 Dy1 O3 92.7(6) 11 . ?
O1 Dy1 O3 87.8(6) . . ?
O2 Dy1 O4 178.8(15) . . ?
O3 Dy1 O4 99.4(10) . . ?
O3 Dy1 O2 79.7(9) . . ?
B1 O1 Dy1 169.7(5) . . ?
C22 O4 Dy1 122.5(12) . . ?
C23A O4 Dy1 129.3(14) . . ?
C23A O4 C22 108.1(11) . . ?
C1 N1 C2 119.3(6) . . ?
C1 N1 B1 106.8(6) . . ?
C2 N1 B1 133.0(5) . . ?
C1 C1 N1 110.8(4) 10_557 . ?
C3 C2 N1 118.6(8) . . ?
C7 C2 N1 120.6(6) . . ?
C7 C2 C3 120.7(9) . . ?
C2 C3 C4 116.8(10) . . ?
C2 C3 C8 120.6(10) . . ?
C4 C3 C8 122.7(8) . . ?
C5 C4 C3 122.9(8) . . ?
C4 C5 C6 120.1(10) . . ?
C5 C6 C7 119.7(10) . . ?
C2 C7 C6 119.8(7) . . ?
C2 C7 C11 120.8(7) . . ?
C6 C7 C11 119.3(8) . . ?
C3 C8 C9 109.8(12) . . ?
C10 C8 C3 111.7(8) . . ?
C10 C8 C9 109.4(8) . . ?
C7 C11 C12 111.9(7) . . ?
C7 C11 C13 110.5(7) . . ?
C13 C11 C12 110.2(8) . . ?
C22 C23 C22A 99.6(18) . . ?
O1 B1 N1 127.5(4) . . ?
O1 B1 N1 127.5(4) . 10_557 ?
N1 B1 N1 104.9(7) . 10_557 ?
C14 O2 Dy1 121.8(15) . . ?
C14 O2 C17 112.0(10) . . ?
C17 O2 Dy1 126.2(15) . . ?
C18 O3 Dy1 125.3(10) . . ?
C18 O3 C21 110.4(7) . . ?
C21 O3 Dy1 124.1(10) . . ?
O2 C14 C15 103.8(11) . . ?
C16 C15 C14 105.8(8) . . ?
C15 C16 C17 106.0(8) . . ?
O2 C17 C16 105.4(9) . . ?
O3 C18 C19 109.7(10) . . ?
C20 C19 C18 105.3(8) . . ?
C19 C20 C21 106.0(8) . . ?
O3 C21 C20 105.2(10) . . ?
O4 C22 C23 104.5(14) . . ?
C25 C24 C25 115.5(8) 11_655 . ?
C25 C24 B2 122.0(4) . . ?
C25 C24 B2 122.0(4) 11_655 . ?
C26 C25 C24 122.4(7) . . ?
C27 C26 C25 120.2(8) . . ?
C26 C27 C26 119.2(10) 11_655 . ?
C29 C28 C29 116.6(7) . 10_557 ?
C29 C28 B2 121.6(3) . . ?
C29 C28 B2 121.6(3) 10_557 . ?
C30 C29 C28 122.9(7) . . ?
C31 C30 C29 117.6(7) . . ?
C24 B2 C24 100.6(8) 10_557 . ?
C28 B2 C24 113.22(19) 11_655 10_557 ?
C28 B2 C24 113.22(19) . 10_557 ?
C28 B2 C24 113.22(19) 11_655 . ?
C28 B2 C24 113.22(19) . . ?
C28 B2 C28 103.8(8) . 11_655 ?
C1B C1A C1F 120.1(5) . . ?
C1A C1B C1C 120.0(5) . . ?
C1D C1C C1B 119.8(5) . . ?
C1E C1D C1C 119.9(5) . . ?
C1F C1E C1D 120.2(5) . . ?
C1E C1F C1A 119.9(5) . . ?
C30 C31 C30 122.5(7) 10_557 . ?
O4 C23A C22A 104.8(14) . . ?
C23A C22A C23 96.3(18) . . ?

_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 1.154
_oxdiff_exptl_absorpt_empirical_full_min 0.820
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-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_1Dy
_database_code_depnum_ccdc_archive 'CCDC 2043761'
loop_
_audit_author_name
_audit_author_address
'Ashley Wooles'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2020-11-11 deposited with the CCDC.	2020-12-11 downloaded from the CCDC.
;
_manchester_internal_diff_code   ASTL483
_manchester_internal_STL_name    ?
_manchester_internal_coll_client LTH
_manchester_internal_coll_date   15/08/2019
_manchester_internal_process_date 10/03/2020
_manchester_internal_process_user AW
_manchester_internal_solution_date 10/03/2020
_manchester_internal_solution_user AW
_manchester_internal_refinement_date 16/03/2020
_manchester_internal_refinement_user AW
_manchester_internal_validation_date 16/03/2020
_manchester_internal_validation_user AW
_manchester_internal_archive_date 16/03/2020
_manchester_internal_archive_user AW
_refine_special_details          
;Refined as a two component twin, twin law used:
2-axis (   0   0   1 ) [   1   2   5 ], Angle () [] =  3.34 Deg, Freq =    55                                                       
        *************                
(-1.000    0.000    0.000)   (h1)   (h2)                   Nr Overlap =  2347                                                       
( 0.000   -1.000    0.000) * (k1) = (k2)                         BASF =  0.24                                                       
( 0.291    0.910    1.000)   (l1)   (l2)                        DEL-R =-0.017   

The B-H bond distances were restrained to be approximately 1.05 A.
1,3 H-H distances on the BH4 unit were restrained to be approximately equal.
Atom C4 was refined isotropically and enhanced rigid bond and similarity thermal restraints 
were employed to aid refinement of the twinned data.,Twin
;
_vrf_PLAT201_1Dy                 
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......
RESPONSE: Atom C4 was refined isotropically as a sensible model 
could not be obtained when refined anisotropically.
;
_vrf_PLAT342_1Dy                 
;
PROBLEM: Low Bond Precision on  C-C Bonds ......
RESPONSE: Low bond precision is due to low quality data.
;
_vrf_PLAT910_1Dy                 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min)
RESPONSE: Missing reflections at low angle are most likely due to
obfuscation by the beamstop.
;
_audit_creation_date             2020-03-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H92 B3 Dy N4 O4, C6 H6'
_chemical_formula_sum            'C66 H98 B3 Dy N4 O4'
_chemical_formula_weight         1206.41
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Dy C70 H90 B3 O4 N4'
_chemical_oxdiff_usercomment     LTH/STL
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.7769(7)
_cell_length_b                   13.6689(7)
_cell_length_c                   19.8264(15)
_cell_angle_alpha                107.413(6)
_cell_angle_beta                 92.621(5)
_cell_angle_gamma                98.825(4)
_cell_volume                     3249.4(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8170
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.3800
_cell_measurement_theta_min      2.9890
_shelx_estimated_absorpt_T_max   0.818
_shelx_estimated_absorpt_T_min   0.686
_exptl_absorpt_coefficient_mu    1.197
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.565
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (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            colourless
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1270
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
18 -3 -2 0.1091
-10 3 21 0.0925
12 -7 19 0.1109
-13 -6 -12 0.1201
-11 10 -19 0.1341
7 15 2 0.1439
-13 -7 20 0.1057
-3 -1 -25 0.0876
14 0 -18 0.1174
14 -2 17 0.0884
2 -19 9 0.2069
-14 1 17 0.1026
-2 19 -9 0.1312
0 19 -11 0.1322
3 1 25 0.0876
10 -3 -21 0.0991
18 -7 1 0.1117
14 -8 -12 0.1252
-17 -3 5 0.1009
4 -4 26 0.0929
-18 3 2 0.1091

_exptl_crystal_size_max          0.341
_exptl_crystal_size_mid          0.228
_exptl_crystal_size_min          0.175
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
18.0192 -2.5079 -1.7484 -0.9985 0.0161 -0.0631
-10.4020 3.3220 21.2606 0.5939 0.7914 0.0527
12.3905 -7.3095 19.0740 -0.6401 0.6447 -0.4023
-12.7471 -5.6058 -12.1612 0.7186 -0.6795 -0.2749
-11.3524 10.2637 -18.9661 0.5708 -0.5661 0.5537
7.1538 14.7139 1.7084 -0.4545 0.4504 0.7556
-12.5914 -6.5900 20.1340 0.7533 0.5091 -0.4482
-3.4032 -0.9186 -25.3150 0.1626 -0.9950 0.0406
14.4407 -0.4282 -18.0348 -0.8267 -0.5745 0.0930
13.5646 -2.3650 16.9906 -0.7274 0.6871 -0.1420
1.5091 -18.9461 9.0318 0.0004 -0.0771 -0.9828
-14.4023 1.4216 17.0400 0.8195 0.5599 -0.0391
-1.5091 18.9461 -9.0318 -0.0004 0.0771 0.9828
-0.4621 18.9146 -10.9635 -0.0611 0.0120 0.9919
3.4032 0.9186 25.3150 -0.1626 0.9950 -0.0406
10.4020 -3.3220 -21.2606 -0.5939 -0.7914 -0.0527
17.8755 -7.4778 1.2236 -0.9676 0.0143 -0.3249
14.1817 -8.3782 -12.0784 -0.7741 -0.5325 -0.3305
-17.1786 -3.4853 4.7845 0.9786 -0.0310 -0.2473
4.3065 -4.0829 26.3552 -0.1923 0.9281 -0.2933
-18.0192 2.5079 1.7484 0.9985 -0.0161 0.0631

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1044
_diffrn_reflns_av_unetI/netI     0.1498
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11803
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.322
_diffrn_reflns_theta_min         2.734
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -33.00  50.00   1.00   15.00    --  -18.77  57.00 -30.00   83
  2  ω    -20.00  24.00   1.00   15.00    --  -18.77 -99.00 -30.00   44
  3  ω    -88.00 -22.00   1.00   15.00    --  -18.77 -57.00-180.00   66
  4  ω    -20.00   7.00   1.00   15.00    --  -18.77 -99.00-150.00   27
  5  ω     36.00  67.00   1.00   15.00    --   20.02 178.00 120.00   31
  6  ω     39.00  94.00   1.00   15.00    --   20.02 178.00-120.00   55
  7  ω    -52.00  45.00   1.00   15.00    --   20.02 -38.00-150.00   97
  8  ω     40.00  65.00   1.00   15.00    --   20.02 178.00  30.00   25
  9  ω    -24.00  49.00   1.00   15.00    --   20.02 -77.00  90.00   73
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0558365000
_diffrn_orient_matrix_UB_12      -0.0038842000
_diffrn_orient_matrix_UB_13      0.0012246000
_diffrn_orient_matrix_UB_21      0.0076644000
_diffrn_orient_matrix_UB_22      0.0225338000
_diffrn_orient_matrix_UB_23      0.0374551000
_diffrn_orient_matrix_UB_31      0.0031226000
_diffrn_orient_matrix_UB_32      0.0502844000
_diffrn_orient_matrix_UB_33      -0.0038495000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9412
_reflns_number_total             11803
_reflns_odcompleteness_completeness 88.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         4.601
_refine_diff_density_min         -4.057
_refine_diff_density_rms         0.247
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     727
_refine_ls_number_reflns         11803
_refine_ls_number_restraints     1088
_refine_ls_R_factor_all          0.1541
_refine_ls_R_factor_gt           0.1325
_refine_ls_restrained_S_all      1.078
_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)+(0.0933P)²+94.6784P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3221
_refine_ls_wR_factor_ref         0.3354
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.773(4)
 0.227(4)
2. Fixed Uiso
 At 1.2 times of:
  All B(H,H,H,H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 B3-H3D = B3-H3B = B3-H3C = B3-H3A
 1.05 with sigma of 0.01
 H3B-H3C \\sim H3C-H3A \\sim H3B-H3A \\sim H3D-H3A \\sim H3B-H3D \\sim H3C-H3D
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
C4 \\sim C10 \\sim C9 \\sim C3 \\sim C5: within 2A with sigma of 0.004 and
sigma for terminal atoms of 0.008
5. 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
6.a Ternary CH refined with riding coordinates:
 C9(H9), C12(H12), C21(H21), C24(H24), C35(H35), C38(H38), C47(H47), C50(H50)
6.b Secondary CH2 refined with riding coordinates:
 C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B), C57(H57A,
 H57B), C58(H58A,H58B), C59(H59A,H59B), C60(H60A,H60B)
6.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C7(H7), C17(H17), C18(H18), C19(H19),
 C27(H27), C28(H28), C31(H31), C32(H32), C33(H33), C43(H43), C44(H44), C45(H45),
  C61(H61), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66)
6.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C),
 C40(H40A,H40B,H40C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C51(H51A,H51B,
 H51C), C52(H52A,H52B,H52C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
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 0.79616(6) 0.98974(6) 0.65725(4) 0.0245(2) Uani 1 1 d . U . . .
O1 O 0.8407(8) 1.1424(8) 0.7283(6) 0.031(2) Uani 1 1 d . U . . .
O2 O 0.7609(9) 0.8726(8) 0.7046(6) 0.033(2) Uani 1 1 d . U . . .
O3 O 0.9770(8) 0.9665(8) 0.6545(6) 0.031(2) Uani 1 1 d . U . . .
O4 O 0.6174(8) 1.0171(9) 0.6536(7) 0.035(2) Uani 1 1 d . U . . .
N1 N 0.9635(11) 1.2911(11) 0.8165(7) 0.032(2) Uani 1 1 d . U . . .
N2 N 0.8062(10) 1.3271(10) 0.7754(7) 0.029(2) Uani 1 1 d . U . . .
N3 N 0.6476(11) 0.7610(11) 0.7645(7) 0.034(2) Uani 1 1 d . U . . .
N4 N 0.7893(11) 0.6981(10) 0.7114(7) 0.033(2) Uani 1 1 d . U . . .
C1 C 0.9604(14) 1.3979(13) 0.8464(9) 0.034(3) Uani 1 1 d . U . . .
H1 H 1.015072 1.447726 0.877950 0.041 Uiso 1 1 calc R . . . .
C2 C 0.8672(13) 1.4185(13) 0.8229(9) 0.032(3) Uani 1 1 d . U . . .
H2 H 0.846209 1.484831 0.836504 0.039 Uiso 1 1 calc R . . . .
C3 C 0.7100(12) 1.3309(12) 0.7401(8) 0.026(2) Uani 1 1 d . U . . .
C4 C 0.6977(11) 1.3133(11) 0.6632(7) 0.0200(17) Uiso 1 1 d . U . . .
C5 C 0.6015(13) 1.3230(12) 0.6330(8) 0.028(2) Uani 1 1 d . U . . .
H5 H 0.591911 1.310613 0.583174 0.034 Uiso 1 1 calc R . . . .
C6 C 0.5215(14) 1.3494(13) 0.6723(9) 0.035(3) Uani 1 1 d . U . . .
H6 H 0.457158 1.355824 0.649321 0.042 Uiso 1 1 calc R . . . .
C7 C 0.5293(14) 1.3677(14) 0.7453(9) 0.039(3) Uani 1 1 d . U . . .
H7 H 0.470377 1.385164 0.771083 0.047 Uiso 1 1 calc R . . . .
C8 C 0.6240(14) 1.3604(14) 0.7812(9) 0.038(3) Uani 1 1 d . U . . .
C9 C 0.7955(13) 1.2975(12) 0.6257(8) 0.027(2) Uani 1 1 d . U . . .
H9 H 0.830592 1.248530 0.643809 0.033 Uiso 1 1 calc R . . . .
C10 C 0.7696(15) 1.2472(14) 0.5445(9) 0.039(3) Uani 1 1 d . U . . .
H10A H 0.726319 1.177857 0.534585 0.059 Uiso 1 1 calc GR . . . .
H10B H 0.835931 1.241096 0.521973 0.059 Uiso 1 1 calc GR . . . .
H10C H 0.730002 1.290833 0.525629 0.059 Uiso 1 1 calc GR . . . .
C11 C 0.8753(15) 1.3972(14) 0.6399(10) 0.042(4) Uani 1 1 d . U . . .
H11A H 0.842485 1.447714 0.623894 0.064 Uiso 1 1 calc GR . . . .
H11B H 0.937527 1.382355 0.614034 0.064 Uiso 1 1 calc GR . . . .
H11C H 0.897534 1.426079 0.690909 0.064 Uiso 1 1 calc GR . . . .
C12 C 0.6310(15) 1.3789(15) 0.8596(9) 0.041(3) Uani 1 1 d . U . . .
H12 H 0.700465 1.362600 0.874444 0.049 Uiso 1 1 calc R . . . .
C13 C 0.5415(15) 1.3103(17) 0.8823(11) 0.049(4) Uani 1 1 d . U . . .
H13A H 0.472362 1.321142 0.865128 0.073 Uiso 1 1 calc GR . . . .
H13B H 0.547122 1.329058 0.934231 0.073 Uiso 1 1 calc GR . . . .
H13C H 0.547800 1.236934 0.862017 0.073 Uiso 1 1 calc GR . . . .
C14 C 0.6281(17) 1.4932(16) 0.8997(11) 0.051(4) Uani 1 1 d . U . . .
H14A H 0.693003 1.537125 0.893701 0.076 Uiso 1 1 calc GR . . . .
H14B H 0.623733 1.501710 0.950294 0.076 Uiso 1 1 calc GR . . . .
H14C H 0.565852 1.513896 0.880691 0.076 Uiso 1 1 calc GR . . . .
C15 C 1.0650(13) 1.2570(13) 0.8200(9) 0.035(2) Uani 1 1 d . U . . .
C16 C 1.1326(14) 1.2626(14) 0.7674(10) 0.037(2) Uani 1 1 d . U . . .
C17 C 1.2316(14) 1.2301(15) 0.7707(10) 0.043(3) Uani 1 1 d . U . . .
H17 H 1.277938 1.232322 0.734901 0.052 Uiso 1 1 calc R . . . .
C18 C 1.2606(15) 1.1959(15) 0.8246(11) 0.045(3) Uani 1 1 d . U . . .
H18 H 1.329114 1.177553 0.827424 0.054 Uiso 1 1 calc R . . . .
C19 C 1.1909(15) 1.1864(15) 0.8776(10) 0.045(3) Uani 1 1 d . U . . .
H19 H 1.211546 1.158998 0.913908 0.054 Uiso 1 1 calc R . . . .
C20 C 1.0913(14) 1.2182(15) 0.8756(10) 0.041(3) Uani 1 1 d . U . . .
C21 C 1.0971(15) 1.3044(14) 0.7056(10) 0.041(3) Uani 1 1 d . U . . .
H21 H 1.032533 1.336719 0.717859 0.049 Uiso 1 1 calc R . . . .
C22 C 1.1882(18) 1.3885(16) 0.6982(11) 0.055(5) Uani 1 1 d . U . . .
H22A H 1.216796 1.435499 0.745443 0.083 Uiso 1 1 calc GR . . . .
H22B H 1.160469 1.428325 0.669928 0.083 Uiso 1 1 calc GR . . . .
H22C H 1.244787 1.354691 0.674561 0.083 Uiso 1 1 calc GR . . . .
C23 C 1.0711(16) 1.2182(14) 0.6373(10) 0.043(4) Uani 1 1 d . U . . .
H23A H 1.134094 1.186324 0.624812 0.065 Uiso 1 1 calc GR . . . .
H23B H 1.048905 1.245945 0.599742 0.065 Uiso 1 1 calc GR . . . .
H23C H 1.013162 1.165634 0.642293 0.065 Uiso 1 1 calc GR . . . .
C24 C 1.0208(16) 1.2170(16) 0.9338(10) 0.046(3) Uani 1 1 d . U . . .
H24 H 0.947138 1.218866 0.915469 0.056 Uiso 1 1 calc R . . . .
C25 C 1.0536(18) 1.3105(17) 0.9980(11) 0.057(5) Uani 1 1 d . U . . .
H25A H 1.129884 1.318457 1.011761 0.085 Uiso 1 1 calc GR . . . .
H25B H 1.013315 1.301429 1.037265 0.085 Uiso 1 1 calc GR . . . .
H25C H 1.039223 1.372753 0.987093 0.085 Uiso 1 1 calc GR . . . .
C26 C 1.0166(17) 1.1152(17) 0.9535(11) 0.053(4) Uani 1 1 d . U . . .
H26A H 1.007135 1.055716 0.909957 0.080 Uiso 1 1 calc GR . . . .
H26B H 0.956758 1.107377 0.981758 0.080 Uiso 1 1 calc GR . . . .
H26C H 1.083174 1.118059 0.981105 0.080 Uiso 1 1 calc GR . . . .
C27 C 0.7320(14) 0.6257(13) 0.7414(9) 0.034(3) Uani 1 1 d . U . . .
H27 H 0.749039 0.559523 0.738990 0.041 Uiso 1 1 calc R . . . .
C28 C 0.6534(14) 0.6633(13) 0.7725(9) 0.034(3) Uani 1 1 d . U . . .
H28 H 0.605965 0.629378 0.797297 0.041 Uiso 1 1 calc R . . . .
C29 C 0.5613(14) 0.8141(14) 0.7843(9) 0.036(2) Uani 1 1 d . U . . .
C30 C 0.4658(14) 0.7784(15) 0.7383(10) 0.040(3) Uani 1 1 d . U . . .
C31 C 0.3803(15) 0.8291(15) 0.7572(11) 0.043(3) Uani 1 1 d . U . . .
H31 H 0.316222 0.807886 0.726367 0.052 Uiso 1 1 calc R . . . .
C32 C 0.3862(16) 0.9076(16) 0.8180(11) 0.049(3) Uani 1 1 d . U . . .
H32 H 0.325801 0.939874 0.829800 0.059 Uiso 1 1 calc R . . . .
C33 C 0.4794(16) 0.9428(17) 0.8644(11) 0.049(3) Uani 1 1 d . U . . .
H33 H 0.483372 0.999042 0.906976 0.059 Uiso 1 1 calc R . . . .
C34 C 0.5683(15) 0.8919(15) 0.8461(10) 0.043(3) Uani 1 1 d . U . . .
C35 C 0.4595(15) 0.6903(15) 0.6655(10) 0.043(3) Uani 1 1 d . U . . .
H35 H 0.528300 0.663801 0.664473 0.051 Uiso 1 1 calc R . . . .
C36 C 0.448(2) 0.723(2) 0.6035(12) 0.068(5) Uani 1 1 d . U . . .
H36A H 0.377654 0.741029 0.598766 0.101 Uiso 1 1 calc GR . . . .
H36B H 0.457458 0.666647 0.561272 0.101 Uiso 1 1 calc GR . . . .
H36C H 0.502856 0.784432 0.608158 0.101 Uiso 1 1 calc GR . . . .
C37 C 0.372(2) 0.5993(19) 0.6641(15) 0.078(6) Uani 1 1 d . U . . .
H37A H 0.392127 0.567869 0.700084 0.116 Uiso 1 1 calc GR . . . .
H37B H 0.362724 0.547033 0.617072 0.116 Uiso 1 1 calc GR . . . .
H37C H 0.304985 0.624923 0.674341 0.116 Uiso 1 1 calc GR . . . .
C38 C 0.6765(17) 0.9334(18) 0.8961(11) 0.056(4) Uani 1 1 d . U . . .
H38 H 0.725951 0.882543 0.880803 0.067 Uiso 1 1 calc R . . . .
C39 C 0.728(2) 1.038(2) 0.8912(14) 0.076(6) Uani 1 1 d . U . . .
H39A H 0.741779 1.031132 0.841931 0.114 Uiso 1 1 calc GR . . . .
H39B H 0.795634 1.061895 0.921627 0.114 Uiso 1 1 calc GR . . . .
H39C H 0.680693 1.088472 0.906969 0.114 Uiso 1 1 calc GR . . . .
C40 C 0.656(2) 0.945(2) 0.9737(12) 0.078(6) Uani 1 1 d . U . . .
H40A H 0.580524 0.946623 0.979186 0.116 Uiso 1 1 calc GR . . . .
H40B H 0.698786 1.010354 1.004791 0.116 Uiso 1 1 calc GR . . . .
H40C H 0.676223 0.886351 0.986636 0.116 Uiso 1 1 calc GR . . . .
C41 C 0.8733(14) 0.6759(13) 0.6725(9) 0.035(2) Uani 1 1 d . U . . .
C42 C 0.9726(15) 0.6693(13) 0.7056(10) 0.038(3) Uani 1 1 d . U . . .
C43 C 1.0569(15) 0.6421(13) 0.6645(10) 0.041(3) Uani 1 1 d . U . . .
H43 H 1.122171 0.635530 0.686203 0.049 Uiso 1 1 calc R . . . .
C44 C 1.0430(17) 0.6248(14) 0.5908(11) 0.046(3) Uani 1 1 d . U . . .
H44 H 1.100670 0.609498 0.563158 0.055 Uiso 1 1 calc R . . . .
C45 C 0.9493(16) 0.6294(14) 0.5583(11) 0.043(3) Uani 1 1 d . U . . .
H45 H 0.942453 0.615821 0.508321 0.052 Uiso 1 1 calc R . . . .
C46 C 0.8608(15) 0.6538(13) 0.5968(10) 0.039(3) Uani 1 1 d . U . . .
C47 C 0.7550(16) 0.6496(13) 0.5604(9) 0.040(3) Uani 1 1 d . U . . .
H47 H 0.723710 0.708882 0.590234 0.048 Uiso 1 1 calc R . . . .
C48 C 0.7578(19) 0.6609(16) 0.4858(10) 0.054(5) Uani 1 1 d . U . . .
H48A H 0.797572 0.729653 0.488953 0.081 Uiso 1 1 calc GR . . . .
H48B H 0.684907 0.653634 0.464884 0.081 Uiso 1 1 calc GR . . . .
H48C H 0.792604 0.606724 0.455943 0.081 Uiso 1 1 calc GR . . . .
C49 C 0.6819(17) 0.5500(14) 0.5579(11) 0.049(4) Uani 1 1 d . U . . .
H49A H 0.705283 0.490592 0.524326 0.073 Uiso 1 1 calc GR . . . .
H49B H 0.608958 0.553416 0.542411 0.073 Uiso 1 1 calc GR . . . .
H49C H 0.684104 0.541487 0.605255 0.073 Uiso 1 1 calc GR . . . .
C50 C 0.9883(16) 0.6905(15) 0.7851(10) 0.045(3) Uani 1 1 d . U . . .
H50 H 0.923336 0.651333 0.797639 0.054 Uiso 1 1 calc R . . . .
C51 C 1.0818(17) 0.6459(19) 0.8071(12) 0.058(5) Uani 1 1 d . U . . .
H51A H 1.084211 0.578428 0.772126 0.086 Uiso 1 1 calc GR . . . .
H51B H 1.073088 0.636617 0.853822 0.086 Uiso 1 1 calc GR . . . .
H51C H 1.148304 0.693927 0.809644 0.086 Uiso 1 1 calc GR . . . .
C52 C 0.9931(19) 0.8004(16) 0.8268(10) 0.052(4) Uani 1 1 d . U . . .
H52A H 1.057342 0.842434 0.818178 0.078 Uiso 1 1 calc GR . . . .
H52B H 0.994966 0.806845 0.877439 0.078 Uiso 1 1 calc GR . . . .
H52C H 0.930102 0.825106 0.812576 0.078 Uiso 1 1 calc GR . . . .
C53 C 1.0429(14) 0.9251(15) 0.5973(10) 0.041(3) Uani 1 1 d . U . . .
H53A H 1.042811 0.962603 0.561652 0.049 Uiso 1 1 calc R . . . .
H53B H 1.017552 0.849832 0.573336 0.049 Uiso 1 1 calc R . . . .
C54 C 1.1509(14) 0.9442(15) 0.6359(10) 0.041(3) Uani 1 1 d . U . . .
H54A H 1.188219 1.015832 0.642163 0.050 Uiso 1 1 calc R . . . .
H54B H 1.194473 0.894144 0.609572 0.050 Uiso 1 1 calc R . . . .
C55 C 1.1310(13) 0.9290(14) 0.7072(10) 0.038(3) Uani 1 1 d . U . . .
H55A H 1.114688 0.854366 0.703705 0.046 Uiso 1 1 calc R . . . .
H55B H 1.191849 0.964334 0.743461 0.046 Uiso 1 1 calc R . . . .
C56 C 1.0353(13) 0.9810(14) 0.7221(9) 0.036(3) Uani 1 1 d . U . . .
H56A H 0.989784 0.949413 0.751932 0.043 Uiso 1 1 calc R . . . .
H56B H 1.057829 1.056163 0.747727 0.043 Uiso 1 1 calc R . . . .
C57 C 0.5465(14) 1.0257(17) 0.5972(11) 0.047(3) Uani 1 1 d . U . . .
H57A H 0.544758 0.966554 0.553431 0.057 Uiso 1 1 calc R . . . .
H57B H 0.570064 1.091450 0.586463 0.057 Uiso 1 1 calc R . . . .
C58 C 0.4376(14) 1.0244(17) 0.6248(11) 0.050(3) Uani 1 1 d . U . . .
H58A H 0.392976 1.061503 0.602440 0.061 Uiso 1 1 calc R . . . .
H58B H 0.400003 0.952263 0.616593 0.061 Uiso 1 1 calc R . . . .
C59 C 0.4656(14) 1.0812(16) 0.7034(11) 0.046(3) Uani 1 1 d . U . . .
H59A H 0.410088 1.058982 0.731563 0.055 Uiso 1 1 calc R . . . .
H59B H 0.473689 1.157478 0.713024 0.055 Uiso 1 1 calc R . . . .
C60 C 0.5706(13) 1.0506(15) 0.7208(11) 0.042(3) Uani 1 1 d . U . . .
H60A H 0.618351 1.110718 0.754877 0.050 Uiso 1 1 calc R . . . .
H60B H 0.558510 0.993234 0.741914 0.050 Uiso 1 1 calc R . . . .
B1 B 0.8677(15) 1.2414(14) 0.7699(10) 0.030(3) Uani 1 1 d . U . . .
B2 B 0.7366(16) 0.7884(15) 0.7255(10) 0.032(2) Uani 1 1 d . U . . .
B3 B 0.7764(19) 0.942(2) 0.5215(12) 0.052(6) Uani 1 1 d D U . . .
H3A H 0.703(5) 0.926(9) 0.541(6) 0.062 Uiso 1 1 d DR . . . .
H3B H 0.831(7) 0.903(8) 0.539(6) 0.062 Uiso 1 1 d DR . . . .
H3C H 0.805(9) 1.023(3) 0.540(6) 0.062 Uiso 1 1 d DR . . . .
H3D H 0.766(9) 0.917(9) 0.4658(13) 0.062 Uiso 1 1 d DR . . . .
C61 C 0.7829(19) 1.4210(19) 1.0303(13) 0.064(4) Uani 1 1 d . U . . .
H61 H 0.831889 1.449129 1.003399 0.077 Uiso 1 1 calc R . . . .
C62 C 0.737(2) 1.483(2) 1.0839(13) 0.068(4) Uani 1 1 d . U . . .
H62 H 0.753452 1.556398 1.094623 0.082 Uiso 1 1 calc R . . . .
C63 C 0.667(2) 1.440(2) 1.1227(14) 0.072(4) Uani 1 1 d . U . . .
H63 H 0.637411 1.485202 1.160652 0.087 Uiso 1 1 calc R . . . .
C64 C 0.638(2) 1.333(2) 1.1076(13) 0.070(4) Uani 1 1 d . U . . .
H64 H 0.586858 1.303521 1.132550 0.084 Uiso 1 1 calc R . . . .
C65 C 0.687(2) 1.272(2) 1.0548(12) 0.065(4) Uani 1 1 d . U . . .
H65 H 0.672526 1.198753 1.045058 0.078 Uiso 1 1 calc R . . . .
C66 C 0.7532(19) 1.3120(19) 1.0171(12) 0.062(4) Uani 1 1 d . U . . .
H66 H 0.782373 1.266102 0.979665 0.074 Uiso 1 1 calc R . . . .


_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 O1 2.113(11) . ?
Dy1 O2 2.089(10) . ?
Dy1 O3 2.381(10) . ?
Dy1 O4 2.372(10) . ?
Dy1 B3 2.56(2) . ?
Dy1 H3A 2.39(11) . ?
Dy1 H3B 2.39(11) . ?
Dy1 H3C 2.50(11) . ?
O1 B1 1.34(2) . ?
O2 B2 1.33(2) . ?
O3 C53 1.47(2) . ?
O3 C56 1.45(2) . ?
O4 C57 1.45(2) . ?
O4 C60 1.46(2) . ?
N1 C1 1.41(2) . ?
N1 C15 1.45(2) . ?
N1 B1 1.44(2) . ?
N2 C2 1.41(2) . ?
N2 C3 1.402(19) . ?
N2 B1 1.49(2) . ?
N3 C28 1.40(2) . ?
N3 C29 1.42(2) . ?
N3 B2 1.47(2) . ?
N4 C27 1.43(2) . ?
N4 C41 1.37(2) . ?
N4 B2 1.46(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.36(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.47(2) . ?
C3 C8 1.43(2) . ?
C4 C5 1.38(2) . ?
C4 C9 1.49(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.34(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.39(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.41(2) . ?
C8 C12 1.50(2) . ?
C9 H9 1.0000 . ?
C9 C10 1.55(2) . ?
C9 C11 1.52(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12 1.0000 . ?
C12 C13 1.54(3) . ?
C12 C14 1.53(3) . ?
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 1.40(2) . ?
C15 C20 1.41(2) . ?
C16 C17 1.41(2) . ?
C16 C21 1.57(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.35(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.43(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.41(3) . ?
C20 C24 1.50(3) . ?
C21 H21 1.0000 . ?
C21 C22 1.55(2) . ?
C21 C23 1.49(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.50(3) . ?
C24 C26 1.55(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 0.9500 . ?
C27 C28 1.30(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.42(2) . ?
C29 C34 1.35(3) . ?
C30 C31 1.39(3) . ?
C30 C35 1.57(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.34(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.40(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.43(3) . ?
C34 C38 1.59(3) . ?
C35 H35 1.0000 . ?
C35 C36 1.44(3) . ?
C35 C37 1.53(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38 1.0000 . ?
C38 C39 1.51(3) . ?
C38 C40 1.54(3) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.43(3) . ?
C41 C46 1.44(2) . ?
C42 C43 1.41(2) . ?
C42 C50 1.51(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.41(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.35(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.42(3) . ?
C46 C47 1.49(3) . ?
C47 H47 1.0000 . ?
C47 C48 1.53(2) . ?
C47 C49 1.51(2) . ?
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 H50 1.0000 . ?
C50 C51 1.53(3) . ?
C50 C52 1.47(3) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.49(2) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.52(3) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.50(2) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.52(2) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.52(3) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.52(2) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
B3 H3A 1.050(10) . ?
B3 H3B 1.051(10) . ?
B3 H3C 1.049(10) . ?
B3 H3D 1.050(10) . ?
C61 H61 0.9500 . ?
C61 C62 1.36(3) . ?
C61 C66 1.42(3) . ?
C62 H62 0.9500 . ?
C62 C63 1.38(4) . ?
C63 H63 0.9500 . ?
C63 C64 1.39(4) . ?
C64 H64 0.9500 . ?
C64 C65 1.37(3) . ?
C65 H65 0.9500 . ?
C65 C66 1.32(3) . ?
C66 H66 0.9500 . ?

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 O3 91.3(4) . . ?
O1 Dy1 O4 88.7(4) . . ?
O1 Dy1 B3 125.1(7) . . ?
O1 Dy1 H3A 132(3) . . ?
O1 Dy1 H3B 135(3) . . ?
O1 Dy1 H3C 101.3(8) . . ?
O2 Dy1 O1 115.5(4) . . ?
O2 Dy1 O3 90.9(4) . . ?
O2 Dy1 O4 92.5(4) . . ?
O2 Dy1 B3 119.4(7) . . ?
O2 Dy1 H3A 107(2) . . ?
O2 Dy1 H3B 105(2) . . ?
O2 Dy1 H3C 143.2(8) . . ?
O3 Dy1 B3 89.9(6) . . ?
O3 Dy1 H3A 111.5(14) . . ?
O3 Dy1 H3B 69.5(16) . . ?
O3 Dy1 H3C 89(3) . . ?
O4 Dy1 O3 176.2(4) . . ?
O4 Dy1 B3 87.0(6) . . ?
O4 Dy1 H3A 65.9(16) . . ?
O4 Dy1 H3B 108.0(15) . . ?
O4 Dy1 H3C 87(3) . . ?
B3 Dy1 H3A 24.2(3) . . ?
B3 Dy1 H3B 24.2(3) . . ?
B3 Dy1 H3C 23.9(5) . . ?
H3A Dy1 H3B 42.1(11) . . ?
H3A Dy1 H3C 41.0(11) . . ?
H3B Dy1 H3C 41.0(11) . . ?
B1 O1 Dy1 176.4(11) . . ?
B2 O2 Dy1 171.9(12) . . ?
C53 O3 Dy1 134.0(10) . . ?
C56 O3 Dy1 116.5(9) . . ?
C56 O3 C53 108.8(12) . . ?
C57 O4 Dy1 131.9(10) . . ?
C57 O4 C60 109.0(12) . . ?
C60 O4 Dy1 118.1(9) . . ?
C1 N1 C15 118.3(14) . . ?
C1 N1 B1 109.0(14) . . ?
B1 N1 C15 130.0(14) . . ?
C2 N2 B1 107.3(13) . . ?
C3 N2 C2 120.3(13) . . ?
C3 N2 B1 132.2(14) . . ?
C28 N3 C29 123.4(14) . . ?
C28 N3 B2 108.2(14) . . ?
C29 N3 B2 128.0(14) . . ?
C27 N4 B2 107.8(14) . . ?
C41 N4 C27 122.3(14) . . ?
C41 N4 B2 129.8(14) . . ?
N1 C1 H1 125.3 . . ?
C2 C1 N1 109.4(15) . . ?
C2 C1 H1 125.3 . . ?
N2 C2 H2 125.0 . . ?
C1 C2 N2 110.1(15) . . ?
C1 C2 H2 125.0 . . ?
N2 C3 C4 121.9(14) . . ?
N2 C3 C8 118.9(14) . . ?
C8 C3 C4 119.1(14) . . ?
C3 C4 C9 116.0(13) . . ?
C5 C4 C3 118.2(13) . . ?
C5 C4 C9 125.4(13) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 C4 121.7(15) . . ?
C6 C5 H5 119.1 . . ?
C5 C6 H6 118.8 . . ?
C5 C6 C7 122.4(17) . . ?
C7 C6 H6 118.8 . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C8 120.3(17) . . ?
C8 C7 H7 119.8 . . ?
C3 C8 C12 121.9(15) . . ?
C7 C8 C3 118.2(16) . . ?
C7 C8 C12 119.9(16) . . ?
C4 C9 H9 107.5 . . ?
C4 C9 C10 112.3(14) . . ?
C4 C9 C11 112.9(13) . . ?
C10 C9 H9 107.5 . . ?
C11 C9 H9 107.5 . . ?
C11 C9 C10 108.9(13) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12 108.1 . . ?
C8 C12 C13 113.1(16) . . ?
C8 C12 C14 110.9(16) . . ?
C13 C12 H12 108.1 . . ?
C14 C12 H12 108.1 . . ?
C14 C12 C13 108.4(16) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 N1 118.6(15) . . ?
C16 C15 C20 122.5(16) . . ?
C20 C15 N1 118.9(15) . . ?
C15 C16 C17 118.8(17) . . ?
C15 C16 C21 119.9(15) . . ?
C17 C16 C21 121.3(16) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(18) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.2 . . ?
C17 C18 C19 121.6(18) . . ?
C19 C18 H18 119.2 . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.5(18) . . ?
C20 C19 H19 120.3 . . ?
C15 C20 C19 117.4(17) . . ?
C15 C20 C24 122.2(16) . . ?
C19 C20 C24 120.3(17) . . ?
C16 C21 H21 109.0 . . ?
C22 C21 C16 109.0(16) . . ?
C22 C21 H21 109.0 . . ?
C23 C21 C16 110.9(15) . . ?
C23 C21 H21 109.0 . . ?
C23 C21 C22 110.0(16) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24 107.5 . . ?
C20 C24 C26 111.0(17) . . ?
C25 C24 C20 112.1(17) . . ?
C25 C24 H24 107.5 . . ?
C25 C24 C26 110.9(17) . . ?
C26 C24 H24 107.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N4 C27 H27 125.0 . . ?
C28 C27 N4 110.1(15) . . ?
C28 C27 H27 125.0 . . ?
N3 C28 H28 124.5 . . ?
C27 C28 N3 110.9(15) . . ?
C27 C28 H28 124.5 . . ?
C30 C29 N3 117.2(16) . . ?
C34 C29 N3 121.2(16) . . ?
C34 C29 C30 121.5(17) . . ?
C29 C30 C35 121.1(16) . . ?
C31 C30 C29 117.9(18) . . ?
C31 C30 C35 120.8(17) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 C30 121.5(19) . . ?
C32 C31 H31 119.3 . . ?
C31 C32 H32 119.4 . . ?
C31 C32 C33 121.3(19) . . ?
C33 C32 H32 119.4 . . ?
C32 C33 H33 120.9 . . ?
C32 C33 C34 118.3(19) . . ?
C34 C33 H33 120.9 . . ?
C29 C34 C33 119.6(18) . . ?
C29 C34 C38 121.1(17) . . ?
C33 C34 C38 119.2(18) . . ?
C30 C35 H35 106.6 . . ?
C36 C35 C30 115.2(17) . . ?
C36 C35 H35 106.6 . . ?
C36 C35 C37 112(2) . . ?
C37 C35 C30 109.1(16) . . ?
C37 C35 H35 106.6 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38 109.0 . . ?
C39 C38 C34 110.4(18) . . ?
C39 C38 H38 109.0 . . ?
C39 C38 C40 109(2) . . ?
C40 C38 C34 110.5(18) . . ?
C40 C38 H38 109.0 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N4 C41 C42 121.0(16) . . ?
N4 C41 C46 120.0(16) . . ?
C42 C41 C46 118.9(16) . . ?
C41 C42 C50 120.4(15) . . ?
C43 C42 C41 120.4(17) . . ?
C43 C42 C50 119.1(17) . . ?
C42 C43 H43 120.5 . . ?
C44 C43 C42 119.0(19) . . ?
C44 C43 H43 120.5 . . ?
C43 C44 H44 119.3 . . ?
C45 C44 C43 121.5(18) . . ?
C45 C44 H44 119.3 . . ?
C44 C45 H45 119.0 . . ?
C44 C45 C46 122.0(19) . . ?
C46 C45 H45 119.0 . . ?
C41 C46 C47 119.8(16) . . ?
C45 C46 C41 118.2(18) . . ?
C45 C46 C47 121.9(17) . . ?
C46 C47 H47 107.2 . . ?
C46 C47 C48 114.9(17) . . ?
C46 C47 C49 109.7(15) . . ?
C48 C47 H47 107.2 . . ?
C49 C47 H47 107.2 . . ?
C49 C47 C48 110.2(16) . . ?
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 . . ?
C42 C50 H50 105.8 . . ?
C42 C50 C51 112.3(16) . . ?
C51 C50 H50 105.8 . . ?
C52 C50 C42 114.2(16) . . ?
C52 C50 H50 105.8 . . ?
C52 C50 C51 112.0(18) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O3 C53 H53A 111.2 . . ?
O3 C53 H53B 111.2 . . ?
O3 C53 C54 103.0(14) . . ?
H53A C53 H53B 109.1 . . ?
C54 C53 H53A 111.2 . . ?
C54 C53 H53B 111.2 . . ?
C53 C54 H54A 110.7 . . ?
C53 C54 H54B 110.7 . . ?
C53 C54 C55 105.0(15) . . ?
H54A C54 H54B 108.8 . . ?
C55 C54 H54A 110.7 . . ?
C55 C54 H54B 110.7 . . ?
C54 C55 H55A 111.9 . . ?
C54 C55 H55B 111.9 . . ?
H55A C55 H55B 109.6 . . ?
C56 C55 C54 99.4(14) . . ?
C56 C55 H55A 111.9 . . ?
C56 C55 H55B 111.9 . . ?
O3 C56 C55 107.5(14) . . ?
O3 C56 H56A 110.2 . . ?
O3 C56 H56B 110.2 . . ?
C55 C56 H56A 110.2 . . ?
C55 C56 H56B 110.2 . . ?
H56A C56 H56B 108.5 . . ?
O4 C57 H57A 110.6 . . ?
O4 C57 H57B 110.6 . . ?
O4 C57 C58 105.7(16) . . ?
H57A C57 H57B 108.7 . . ?
C58 C57 H57A 110.6 . . ?
C58 C57 H57B 110.6 . . ?
C57 C58 H58A 111.4 . . ?
C57 C58 H58B 111.4 . . ?
H58A C58 H58B 109.2 . . ?
C59 C58 C57 102.0(15) . . ?
C59 C58 H58A 111.4 . . ?
C59 C58 H58B 111.4 . . ?
C58 C59 H59A 110.9 . . ?
C58 C59 H59B 110.9 . . ?
C58 C59 C60 104.3(15) . . ?
H59A C59 H59B 108.9 . . ?
C60 C59 H59A 110.9 . . ?
C60 C59 H59B 110.9 . . ?
O4 C60 C59 106.2(15) . . ?
O4 C60 H60A 110.5 . . ?
O4 C60 H60B 110.5 . . ?
C59 C60 H60A 110.5 . . ?
C59 C60 H60B 110.5 . . ?
H60A C60 H60B 108.7 . . ?
O1 B1 N1 128.8(15) . . ?
O1 B1 N2 127.0(15) . . ?
N1 B1 N2 104.1(14) . . ?
O2 B2 N3 129.0(16) . . ?
O2 B2 N4 127.9(16) . . ?
N4 B2 N3 103.0(13) . . ?
Dy1 B3 H3A 68(6) . . ?
Dy1 B3 H3B 68(6) . . ?
Dy1 B3 H3C 75(6) . . ?
Dy1 B3 H3D 176(6) . . ?
H3A B3 H3B 109.4(10) . . ?
H3A B3 H3C 109.5(10) . . ?
H3A B3 H3D 109.5(10) . . ?
H3B B3 H3C 109.4(10) . . ?
H3B B3 H3D 109.4(10) . . ?
H3C B3 H3D 109.6(10) . . ?
C62 C61 H61 122.0 . . ?
C62 C61 C66 116(3) . . ?
C66 C61 H61 122.0 . . ?
C61 C62 H62 119.5 . . ?
C61 C62 C63 121(3) . . ?
C63 C62 H62 119.5 . . ?
C62 C63 H63 119.3 . . ?
C62 C63 C64 121(3) . . ?
C64 C63 H63 119.3 . . ?
C63 C64 H64 121.7 . . ?
C65 C64 C63 117(3) . . ?
C65 C64 H64 121.7 . . ?
C64 C65 H65 118.9 . . ?
C66 C65 C64 122(3) . . ?
C66 C65 H65 118.9 . . ?
C61 C66 H66 118.7 . . ?
C65 C66 C61 123(3) . . ?
C65 C66 H66 118.7 . . ?

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 C53 C54 175.2(10) . . . . ?
Dy1 O3 C56 C55 161.2(10) . . . . ?
Dy1 O4 C57 C58 170.6(11) . . . . ?
Dy1 O4 C60 C59 169.5(11) . . . . ?
O3 C53 C54 C55 34.8(18) . . . . ?
O4 C57 C58 C59 34(2) . . . . ?
N1 C1 C2 N2 -1.5(19) . . . . ?
N1 C15 C16 C17 179.7(16) . . . . ?
N1 C15 C16 C21 -1(2) . . . . ?
N1 C15 C20 C19 -179.6(16) . . . . ?
N1 C15 C20 C24 -4(3) . . . . ?
N2 C3 C4 C5 -177.2(14) . . . . ?
N2 C3 C4 C9 -4(2) . . . . ?
N2 C3 C8 C7 177.7(15) . . . . ?
N2 C3 C8 C12 -5(2) . . . . ?
N3 C29 C30 C31 179.5(15) . . . . ?
N3 C29 C30 C35 -5(2) . . . . ?
N3 C29 C34 C33 -179.4(16) . . . . ?
N3 C29 C34 C38 5(3) . . . . ?
N4 C27 C28 N3 2(2) . . . . ?
N4 C41 C42 C43 177.3(15) . . . . ?
N4 C41 C42 C50 -2(3) . . . . ?
N4 C41 C46 C45 -178.9(15) . . . . ?
N4 C41 C46 C47 -3(2) . . . . ?
C1 N1 C15 C16 -85(2) . . . . ?
C1 N1 C15 C20 96(2) . . . . ?
C1 N1 B1 O1 176.2(17) . . . . ?
C1 N1 B1 N2 -1.0(18) . . . . ?
C2 N2 C3 C4 111.3(17) . . . . ?
C2 N2 C3 C8 -64(2) . . . . ?
C2 N2 B1 O1 -177.2(17) . . . . ?
C2 N2 B1 N1 0.1(17) . . . . ?
C3 N2 C2 C1 -175.2(14) . . . . ?
C3 N2 B1 O1 -2(3) . . . . ?
C3 N2 B1 N1 175.5(15) . . . . ?
C3 C4 C5 C6 1(2) . . . . ?
C3 C4 C9 C10 162.6(13) . . . . ?
C3 C4 C9 C11 -73.8(17) . . . . ?
C3 C8 C12 C13 -123.2(19) . . . . ?
C3 C8 C12 C14 114.8(19) . . . . ?
C4 C3 C8 C7 2(2) . . . . ?
C4 C3 C8 C12 179.6(15) . . . . ?
C4 C5 C6 C7 -1(3) . . . . ?
C5 C4 C9 C10 -24(2) . . . . ?
C5 C4 C9 C11 99.3(18) . . . . ?
C5 C6 C7 C8 1(3) . . . . ?
C6 C7 C8 C3 -2(3) . . . . ?
C6 C7 C8 C12 -179.2(17) . . . . ?
C7 C8 C12 C13 54(2) . . . . ?
C7 C8 C12 C14 -68(2) . . . . ?
C8 C3 C4 C5 -2(2) . . . . ?
C8 C3 C4 C9 171.8(14) . . . . ?
C9 C4 C5 C6 -171.9(15) . . . . ?
C15 N1 C1 C2 164.9(15) . . . . ?
C15 N1 B1 O1 16(3) . . . . ?
C15 N1 B1 N2 -161.7(15) . . . . ?
C15 C16 C17 C18 -1(3) . . . . ?
C15 C16 C21 C22 130.5(18) . . . . ?
C15 C16 C21 C23 -108.3(19) . . . . ?
C15 C20 C24 C25 -95(2) . . . . ?
C15 C20 C24 C26 140.0(19) . . . . ?
C16 C15 C20 C19 1(3) . . . . ?
C16 C15 C20 C24 177.1(18) . . . . ?
C16 C17 C18 C19 3(3) . . . . ?
C17 C16 C21 C22 -50(2) . . . . ?
C17 C16 C21 C23 71(2) . . . . ?
C17 C18 C19 C20 -3(3) . . . . ?
C18 C19 C20 C15 1(3) . . . . ?
C18 C19 C20 C24 -175.1(18) . . . . ?
C19 C20 C24 C25 80(2) . . . . ?
C19 C20 C24 C26 -44(3) . . . . ?
C20 C15 C16 C17 -1(3) . . . . ?
C20 C15 C16 C21 178.6(17) . . . . ?
C21 C16 C17 C18 179.2(17) . . . . ?
C27 N4 C41 C42 -71(2) . . . . ?
C27 N4 C41 C46 106.5(19) . . . . ?
C27 N4 B2 O2 -177.1(18) . . . . ?
C27 N4 B2 N3 -0.2(18) . . . . ?
C28 N3 C29 C30 -77(2) . . . . ?
C28 N3 C29 C34 100(2) . . . . ?
C28 N3 B2 O2 178.2(18) . . . . ?
C28 N3 B2 N4 1.4(18) . . . . ?
C29 N3 C28 C27 171.0(16) . . . . ?
C29 N3 B2 O2 5(3) . . . . ?
C29 N3 B2 N4 -171.3(16) . . . . ?
C29 C30 C31 C32 -2(3) . . . . ?
C29 C30 C35 C36 -111(2) . . . . ?
C29 C30 C35 C37 122(2) . . . . ?
C29 C34 C38 C39 105(2) . . . . ?
C29 C34 C38 C40 -134(2) . . . . ?
C30 C29 C34 C33 -3(3) . . . . ?
C30 C29 C34 C38 -178.3(17) . . . . ?
C30 C31 C32 C33 1(3) . . . . ?
C31 C30 C35 C36 64(2) . . . . ?
C31 C30 C35 C37 -63(2) . . . . ?
C31 C32 C33 C34 -1(3) . . . . ?
C32 C33 C34 C29 2(3) . . . . ?
C32 C33 C34 C38 177.4(18) . . . . ?
C33 C34 C38 C39 -70(3) . . . . ?
C33 C34 C38 C40 50(3) . . . . ?
C34 C29 C30 C31 3(3) . . . . ?
C34 C29 C30 C35 178.1(17) . . . . ?
C35 C30 C31 C32 -177.2(17) . . . . ?
C41 N4 C27 C28 -176.8(16) . . . . ?
C41 N4 B2 O2 -2(3) . . . . ?
C41 N4 B2 N3 175.0(17) . . . . ?
C41 C42 C43 C44 2(3) . . . . ?
C41 C42 C50 C51 161.0(17) . . . . ?
C41 C42 C50 C52 -70(2) . . . . ?
C41 C46 C47 C48 161.1(16) . . . . ?
C41 C46 C47 C49 -74(2) . . . . ?
C42 C41 C46 C45 -2(2) . . . . ?
C42 C41 C46 C47 173.8(15) . . . . ?
C42 C43 C44 C45 -3(3) . . . . ?
C43 C42 C50 C51 -18(2) . . . . ?
C43 C42 C50 C52 110(2) . . . . ?
C43 C44 C45 C46 1(3) . . . . ?
C44 C45 C46 C41 1(3) . . . . ?
C44 C45 C46 C47 -174.4(17) . . . . ?
C45 C46 C47 C48 -23(2) . . . . ?
C45 C46 C47 C49 101(2) . . . . ?
C46 C41 C42 C43 0(2) . . . . ?
C46 C41 C42 C50 -179.2(16) . . . . ?
C50 C42 C43 C44 -178.5(16) . . . . ?
C53 O3 C56 C55 -10.7(18) . . . . ?
C53 C54 C55 C56 -40.3(17) . . . . ?
C54 C55 C56 O3 31.0(17) . . . . ?
C56 O3 C53 C54 -14.9(18) . . . . ?
C57 O4 C60 C59 0(2) . . . . ?
C57 C58 C59 C60 -34(2) . . . . ?
C58 C59 C60 O4 22(2) . . . . ?
C60 O4 C57 C58 -22(2) . . . . ?
B1 N1 C1 C2 1.6(19) . . . . ?
B1 N1 C15 C16 74(2) . . . . ?
B1 N1 C15 C20 -105(2) . . . . ?
B1 N2 C2 C1 0.8(19) . . . . ?
B1 N2 C3 C4 -64(2) . . . . ?
B1 N2 C3 C8 121.1(19) . . . . ?
B2 N3 C28 C27 -2(2) . . . . ?
B2 N3 C29 C30 95(2) . . . . ?
B2 N3 C29 C34 -88(2) . . . . ?
B2 N4 C27 C28 -1(2) . . . . ?
B2 N4 C41 C42 115(2) . . . . ?
B2 N4 C41 C46 -68(2) . . . . ?
C61 C62 C63 C64 -2(4) . . . . ?
C62 C61 C66 C65 -1(3) . . . . ?
C62 C63 C64 C65 3(4) . . . . ?
C63 C64 C65 C66 -4(4) . . . . ?
C64 C65 C66 C61 3(4) . . . . ?
C66 C61 C62 C63 1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_diffrn_reflns_filtered   4414
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.944
_oxdiff_exptl_absorpt_empirical_full_min 0.614
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.773(4)
2 0.227(4)
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
