# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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. 
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data_qyy19-1
_database_code_depnum_ccdc_archive 'CCDC 2344765'
loop_
_audit_author_name
_audit_author_address
'Yifei He'
;Ningxia University
China
;
_audit_update_record             
;
2024-04-01 deposited with the CCDC.	2024-09-27 downloaded from the CCDC.
;
_audit_creation_date             2021-09-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H48 Dy N2 O6'
_chemical_formula_sum            'C43 H48 Dy N2 O6'
_chemical_formula_weight         851.33
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.4689(18)
_cell_length_b                   12.5848(17)
_cell_length_c                   15.1880(18)
_cell_angle_alpha                104.710(4)
_cell_angle_beta                 90.508(4)
_cell_angle_gamma                116.886(4)
_cell_volume                     2034.7(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9042
_cell_measurement_temperature    300.0
_cell_measurement_theta_max      51.316
_cell_measurement_theta_min      6.245
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.883
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             868
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            32561
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.728
_diffrn_reflns_theta_min         2.155
_diffrn_ambient_temperature      300.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX-III CMOS'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6979
_reflns_number_total             7586
_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       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         7586
_refine_ls_number_restraints     304
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0209
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0238P)²+0.7927P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0496
_refine_ls_wR_factor_ref         0.0512
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C30-C28 \\sim C30A-C28 \\sim C29A-C28 \\sim C29-C28 \\sim C28-C27A \\sim
C28-C27
 with sigma of 0.02
 C30A-C29A \\sim C30A-C27A \\sim C29A-C27A
 with sigma of 0.02
 C16A-C15 \\sim C16-C15 \\sim C15-C14A \\sim C15-C14 \\sim C17A-C15 \\sim
C17-C15
 with sigma of 0.02
 C16A-C14A \\sim C17A-C14A \\sim C17A-C16A
 with sigma of 0.02
3. Rigid bond restraints
 C28, C30A, C27, C27A, C29, C29A, C30
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C15, C16, C14A, C14, C17A, C17, C16A
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
 C5, C1, C2, C3, C4, C2A, C3A, C4A
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
C28 \\sim C30A \\sim C27 \\sim C27A \\sim C29 \\sim C29A \\sim C30: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C16 \\sim C16A \\sim C17 \\sim C17A \\sim C14 \\sim C14A \\sim C15: within 2A
with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
C5 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C2A \\sim C3A \\sim C4A: within 2A
with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
5. Same fragment restrains
{C5, C1, C2A, C3A, C4A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C5, C1, C2, C3, C4}
6. Others
 Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=Sof(C27A)=Sof(H27D)=Sof(H27E)=
 Sof(H27F)=Sof(C29A)=Sof(H29D)=Sof(H29E)=Sof(H29F)=1-FVAR(1)
 Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(1)
 Sof(C16A)=Sof(H16D)=Sof(H16E)=Sof(H16F)=Sof(C17A)=Sof(H17D)=Sof(H17E)=
 Sof(H17F)=Sof(C14A)=Sof(H14D)=Sof(H14E)=Sof(H14F)=1-FVAR(2)
 Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(2)
 Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=
 Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=1-FVAR(3)
 Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C4)=
 Sof(H4A)=Sof(H4B)=Sof(H4C)=FVAR(3)
7.a Aromatic/amide H refined with riding coordinates:
 C44(H44), C46(H46), C6(H6), C8(H8), C10(H10), C11(H11), C45(H45), C12(H12),
 C13(H13), C19(H19), C22(H22), C23(H23), C24(H24), C25(H25), C34(H34), C35(H35),
  C36(H36), C38(H38), C39(H39), C40(H40), C41(H41)
7.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C2A(H2AA,H2AB,H2AC),
 C3A(H3AA,H3AB,H3AC), C4A(H4AA,H4AB,H4AC), C14(H14A,H14B,H14C), C16(H16A,H16B,
 H16C), C17(H17A,H17B,H17C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C30A(H30D,H30E,H30F), C27A(H27D,H27E,H27F), C29A(H29D,H29E,H29F),
 C16A(H16D,H16E,H16F), C17A(H17D,H17E,H17F), C14A(H14D,H14E,H14F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C43 C 0.5335(2) 0.4756(2) 0.52261(15) 0.0385(5) Uani 1 1 d . . . . .
C44 C 0.5856(3) 0.4411(3) 0.65187(17) 0.0519(6) Uani 1 1 d . . . . .
H44 H 0.582122 0.445093 0.713688 0.062 Uiso 1 1 calc R U . . .
C46 C 0.6502(3) 0.3794(3) 0.51237(18) 0.0575(7) Uani 1 1 d . . . . .
H46 H 0.694375 0.344562 0.478880 0.069 Uiso 1 1 calc R U . . .
C5 C 0.8339(2) 0.5295(3) 0.29313(18) 0.0515(6) Uani 1 1 d D U . . .
C1 C 0.9597(3) 0.5398(3) 0.3156(2) 0.0660(8) Uani 1 1 d D U . . .
C2 C 1.0129(6) 0.6262(7) 0.4111(4) 0.121(3) Uani 0.781(7) 1 d D U P A 1
H2A H 0.957074 0.597073 0.453075 0.181 Uiso 0.781(7) 1 calc R U P A 1
H2B H 1.027737 0.708277 0.412145 0.181 Uiso 0.781(7) 1 calc R U P A 1
H2C H 1.088073 0.628322 0.429100 0.181 Uiso 0.781(7) 1 calc R U P A 1
C3 C 1.0467(5) 0.5841(9) 0.2475(5) 0.130(3) Uani 0.781(7) 1 d D U P A 1
H3A H 1.071954 0.670565 0.255038 0.194 Uiso 0.781(7) 1 calc R U P A 1
H3B H 1.006444 0.536400 0.185904 0.194 Uiso 0.781(7) 1 calc R U P A 1
H3C H 1.116601 0.573394 0.258650 0.194 Uiso 0.781(7) 1 calc R U P A 1
C4 C 0.9431(5) 0.4125(6) 0.3162(6) 0.118(2) Uani 0.781(7) 1 d D U P A 1
H4A H 1.019213 0.420211 0.338717 0.177 Uiso 0.781(7) 1 calc R U P A 1
H4B H 0.915424 0.357019 0.254777 0.177 Uiso 0.781(7) 1 calc R U P A 1
H4C H 0.884147 0.379920 0.355362 0.177 Uiso 0.781(7) 1 calc R U P A 1
C2A C 0.9639(16) 0.499(3) 0.3963(16) 0.114(7) Uani 0.219(7) 1 d D U P A 2
H2AA H 1.045800 0.518034 0.415002 0.171 Uiso 0.219(7) 1 calc R U P A 2
H2AB H 0.911919 0.411289 0.381988 0.171 Uiso 0.219(7) 1 calc R U P A 2
H2AC H 0.936943 0.542047 0.445364 0.171 Uiso 0.219(7) 1 calc R U P A 2
C3A C 1.0577(12) 0.6782(13) 0.3323(18) 0.099(6) Uani 0.219(7) 1 d D U P A 2
H3AA H 1.050346 0.728423 0.388690 0.149 Uiso 0.219(7) 1 calc R U P A 2
H3AB H 1.045892 0.707212 0.282166 0.149 Uiso 0.219(7) 1 calc R U P A 2
H3AC H 1.137189 0.684045 0.336128 0.149 Uiso 0.219(7) 1 calc R U P A 2
C4A C 0.9784(19) 0.464(3) 0.2298(14) 0.128(8) Uani 0.219(7) 1 d D U P A 2
H4AA H 1.048524 0.454123 0.242344 0.192 Uiso 0.219(7) 1 calc R U P A 2
H4AB H 0.990593 0.505352 0.182904 0.192 Uiso 0.219(7) 1 calc R U P A 2
H4AC H 0.908157 0.383516 0.209108 0.192 Uiso 0.219(7) 1 calc R U P A 2
C6 C 0.8181(3) 0.5945(3) 0.2363(2) 0.0595(7) Uani 1 1 d . . . . .
H6 H 0.885408 0.642009 0.211884 0.071 Uiso 1 1 calc R U . . .
C7 C 0.7097(2) 0.5934(2) 0.21376(17) 0.0488(6) Uani 1 1 d . . . . .
C8 C 0.8106(4) 0.7838(3) 0.1567(3) 0.0873(11) Uani 1 1 d . . . . .
H8 H 0.882549 0.810556 0.194377 0.105 Uiso 1 1 calc R U . . .
C9 C 0.7078(3) 0.6758(3) 0.1581(2) 0.0588(7) Uani 1 1 d . . . . .
C10 C 0.6023(3) 0.6396(4) 0.1021(2) 0.0747(9) Uani 1 1 d . . . . .
H10 H 0.531986 0.568529 0.102755 0.090 Uiso 1 1 calc R U . . .
C11 C 0.6010(5) 0.7096(5) 0.0444(3) 0.1087(16) Uani 1 1 d . . . . .
H11 H 0.529661 0.684507 0.006652 0.130 Uiso 1 1 calc R U . . .
C45 C 0.6479(3) 0.3855(3) 0.60354(18) 0.0604(7) Uani 1 1 d . . . . .
H45 H 0.687497 0.352932 0.631781 0.072 Uiso 1 1 calc R U . . .
C12 C 0.7023(7) 0.8134(6) 0.0429(4) 0.129(2) Uani 1 1 d . . . . .
H12 H 0.701164 0.858697 0.003451 0.155 Uiso 1 1 calc R U . . .
C13 C 0.8056(6) 0.8513(4) 0.0993(4) 0.1185(19) Uani 1 1 d . . . . .
H13 H 0.874501 0.924067 0.099286 0.142 Uiso 1 1 calc R U . . .
C14 C 0.1917(8) 0.0076(6) 0.3892(5) 0.112(3) Uani 0.678(7) 1 d D U P B 1
H14A H 0.274399 0.022367 0.391181 0.168 Uiso 0.678(7) 1 calc R U P B 1
H14B H 0.148479 -0.041623 0.328633 0.168 Uiso 0.678(7) 1 calc R U P B 1
H14C H 0.153824 -0.035990 0.432973 0.168 Uiso 0.678(7) 1 calc R U P B 1
C15 C 0.1893(3) 0.1327(3) 0.4132(2) 0.0647(8) Uani 1 1 d D U . . .
C16 C 0.2564(7) 0.2049(7) 0.5107(4) 0.105(3) Uani 0.678(7) 1 d D U P B 1
H16A H 0.216246 0.158352 0.552312 0.157 Uiso 0.678(7) 1 calc R U P B 1
H16B H 0.256769 0.283909 0.528355 0.157 Uiso 0.678(7) 1 calc R U P B 1
H16C H 0.338543 0.217855 0.512812 0.157 Uiso 0.678(7) 1 calc R U P B 1
C17 C 0.0579(5) 0.1057(9) 0.4074(5) 0.112(3) Uani 0.678(7) 1 d D U P B 1
H17A H 0.017921 0.056236 0.447349 0.168 Uiso 0.678(7) 1 calc R U P B 1
H17B H 0.018315 0.061113 0.345229 0.168 Uiso 0.678(7) 1 calc R U P B 1
H17C H 0.054123 0.182609 0.425811 0.168 Uiso 0.678(7) 1 calc R U P B 1
C18 C 0.2611(2) 0.2016(2) 0.34568(18) 0.0508(6) Uani 1 1 d . . . . .
C19 C 0.2013(2) 0.2235(3) 0.2797(2) 0.0600(7) Uani 1 1 d . . . . .
H19 H 0.119563 0.201513 0.281675 0.072 Uiso 1 1 calc R U . . .
C20 C 0.2555(2) 0.2759(2) 0.21142(17) 0.0457(6) Uani 1 1 d . . . . .
C21 C 0.1805(2) 0.2938(3) 0.14444(18) 0.0502(6) Uani 1 1 d . . . . .
C22 C -0.0076(3) 0.2416(5) 0.0582(3) 0.1059(15) Uani 1 1 d . . . . .
H22 H -0.091210 0.191471 0.042917 0.127 Uiso 1 1 calc R U . . .
C23 C 0.0501(4) 0.3337(5) 0.0185(3) 0.0986(13) Uani 1 1 d . . . . .
H23 H 0.006460 0.346666 -0.023934 0.118 Uiso 1 1 calc R U . . .
C24 C 0.1712(4) 0.4065(3) 0.0407(2) 0.0760(9) Uani 1 1 d . . . . .
H24 H 0.210761 0.470461 0.014089 0.091 Uiso 1 1 calc R U . . .
C25 C 0.2373(3) 0.3870(3) 0.10279(18) 0.0564(7) Uani 1 1 d . . . . .
H25 H 0.321016 0.437274 0.116658 0.068 Uiso 1 1 calc R U . . .
C26 C 0.6139(2) 0.1247(2) 0.27390(17) 0.0477(6) Uani 1 1 d . . . . .
C27 C 0.5425(15) 0.0162(12) 0.3954(9) 0.105(3) Uani 0.468(11) 1 d D U P C 1
H27A H 0.561887 0.093379 0.440796 0.158 Uiso 0.468(11) 1 calc R U P C 1
H27B H 0.549342 -0.040061 0.424705 0.158 Uiso 0.468(11) 1 calc R U P C 1
H27C H 0.460900 -0.019755 0.365032 0.158 Uiso 0.468(11) 1 calc R U P C 1
C28 C 0.6314(3) 0.0405(3) 0.3241(2) 0.0658(8) Uani 1 1 d D U . . .
C29 C 0.5876(13) -0.0902(9) 0.2591(8) 0.094(3) Uani 0.468(11) 1 d D U P C 1
H29A H 0.506419 -0.121062 0.229834 0.141 Uiso 0.468(11) 1 calc R U P C 1
H29B H 0.588320 -0.144269 0.293461 0.141 Uiso 0.468(11) 1 calc R U P C 1
H29C H 0.640456 -0.087354 0.213208 0.141 Uiso 0.468(11) 1 calc R U P C 1
C30 C 0.7603(10) 0.1001(14) 0.3638(12) 0.129(4) Uani 0.468(11) 1 d D U P C 1
H30A H 0.810316 0.118393 0.316424 0.194 Uiso 0.468(11) 1 calc R U P C 1
H30B H 0.774500 0.044888 0.389843 0.194 Uiso 0.468(11) 1 calc R U P C 1
H30C H 0.779942 0.175945 0.410918 0.194 Uiso 0.468(11) 1 calc R U P C 1
C31 C 0.6232(2) 0.1847(2) 0.13046(15) 0.0411(5) Uani 1 1 d . . . . .
C32 C 0.6582(2) 0.1693(2) 0.03540(16) 0.0432(5) Uani 1 1 d . . . . .
C34 C 0.7006(3) 0.2690(3) -0.00026(19) 0.0585(7) Uani 1 1 d . . . . .
H34 H 0.704701 0.343828 0.033578 0.070 Uiso 1 1 calc R U . . .
C35 C 0.7374(3) 0.2577(3) -0.0868(2) 0.0753(9) Uani 1 1 d . . . . .
H35 H 0.767596 0.325811 -0.110085 0.090 Uiso 1 1 calc R U . . .
C36 C 0.7294(3) 0.1474(4) -0.1379(2) 0.0753(9) Uani 1 1 d . . . . .
H36 H 0.754198 0.140754 -0.195756 0.090 Uiso 1 1 calc R U . . .
C38 C 0.6506(2) 0.0575(3) -0.01764(18) 0.0515(6) Uani 1 1 d . . . . .
H38 H 0.621991 -0.010806 0.005354 0.062 Uiso 1 1 calc R U . . .
C39 C 0.6854(3) 0.0475(3) -0.1046(2) 0.0643(8) Uani 1 1 d . . . . .
H39 H 0.678625 -0.027890 -0.140188 0.077 Uiso 1 1 calc R U . . .
C40 C 0.6404(3) 0.1179(3) 0.18381(17) 0.0510(6) Uani 1 1 d . . . . .
H40 H 0.671844 0.064539 0.157970 0.061 Uiso 1 1 calc R U . . .
C41 C 0.0566(3) 0.2211(4) 0.1218(2) 0.0805(10) Uani 1 1 d . . . . .
H41 H 0.015580 0.158093 0.149020 0.097 Uiso 1 1 calc R U . . .
Dy1 Dy 0.54059(2) 0.35361(2) 0.29068(2) 0.03633(5) Uani 1 1 d . . . . .
N1 N 0.59046(18) 0.4223(2) 0.47032(13) 0.0438(5) Uani 1 1 d . . . . .
N2 N 0.52947(18) 0.49006(19) 0.61241(13) 0.0428(5) Uani 1 1 d . . . . .
O1 O 0.37295(16) 0.23384(17) 0.35316(12) 0.0529(4) Uani 1 1 d . . . . .
O2 O 0.36699(15) 0.31370(16) 0.20232(11) 0.0463(4) Uani 1 1 d . . . . .
O3 O 0.60811(16) 0.52377(16) 0.23389(12) 0.0490(4) Uani 1 1 d . . . . .
O4 O 0.74905(15) 0.46002(17) 0.32903(12) 0.0516(4) Uani 1 1 d . . . . .
O5 O 0.58067(16) 0.26057(16) 0.15514(11) 0.0459(4) Uani 1 1 d . . . . .
O6 O 0.57719(17) 0.19842(17) 0.31746(11) 0.0514(4) Uani 1 1 d . . . . .
C30A C 0.6323(13) 0.0861(11) 0.4266(5) 0.102(3) Uani 0.532(11) 1 d D U P C 2
H30D H 0.705857 0.162102 0.452763 0.153 Uiso 0.532(11) 1 calc R U P C 2
H30E H 0.627789 0.024306 0.454857 0.153 Uiso 0.532(11) 1 calc R U P C 2
H30F H 0.563652 0.100716 0.437281 0.153 Uiso 0.532(11) 1 calc R U P C 2
C27A C 0.5392(12) -0.0898(10) 0.2830(10) 0.133(5) Uani 0.532(11) 1 d D U P C 2
H27D H 0.461974 -0.101032 0.300985 0.200 Uiso 0.532(11) 1 calc R U P C 2
H27E H 0.562047 -0.143426 0.304074 0.200 Uiso 0.532(11) 1 calc R U P C 2
H27F H 0.533203 -0.109957 0.217221 0.200 Uiso 0.532(11) 1 calc R U P C 2
C29A C 0.7589(8) 0.0483(12) 0.3135(8) 0.103(3) Uani 0.532(11) 1 d D U P C 2
H29D H 0.760505 0.010377 0.250516 0.154 Uiso 0.532(11) 1 calc R U P C 2
H29E H 0.774551 0.005454 0.351870 0.154 Uiso 0.532(11) 1 calc R U P C 2
H29F H 0.820008 0.134012 0.331720 0.154 Uiso 0.532(11) 1 calc R U P C 2
C16A C 0.1446(15) 0.2184(12) 0.4734(9) 0.112(5) Uani 0.322(7) 1 d D U P B 2
H16D H 0.097869 0.179172 0.516404 0.168 Uiso 0.322(7) 1 calc R U P B 2
H16E H 0.094816 0.233854 0.435023 0.168 Uiso 0.322(7) 1 calc R U P B 2
H16F H 0.213177 0.295866 0.506210 0.168 Uiso 0.322(7) 1 calc R U P B 2
C17A C 0.0794(11) 0.0131(10) 0.3580(9) 0.101(5) Uani 0.322(7) 1 d D U P B 2
H17D H 0.105866 -0.035018 0.312763 0.152 Uiso 0.322(7) 1 calc R U P B 2
H17E H 0.025965 0.033128 0.327959 0.152 Uiso 0.322(7) 1 calc R U P B 2
H17F H 0.037102 -0.034267 0.398647 0.152 Uiso 0.322(7) 1 calc R U P B 2
C14A C 0.2691(11) 0.1091(16) 0.4695(11) 0.120(6) Uani 0.322(7) 1 d D U P B 2
H14D H 0.238205 0.100050 0.526270 0.180 Uiso 0.322(7) 1 calc R U P B 2
H14E H 0.349725 0.177831 0.482213 0.180 Uiso 0.322(7) 1 calc R U P B 2
H14F H 0.271030 0.034248 0.436434 0.180 Uiso 0.322(7) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C43 C43 1.487(4) 2_666 ?
C43 N1 1.325(3) . ?
C43 N2 1.334(3) . ?
C44 H44 0.9300 . ?
C44 C45 1.368(4) . ?
C44 N2 1.341(3) . ?
C46 H46 0.9300 . ?
C46 C45 1.368(4) . ?
C46 N1 1.336(3) . ?
C5 C1 1.542(4) . ?
C5 C6 1.397(4) . ?
C5 O4 1.263(3) . ?
C1 C2 1.502(6) . ?
C1 C3 1.525(6) . ?
C1 C4 1.522(6) . ?
C1 C2A 1.450(13) . ?
C1 C3A 1.561(13) . ?
C1 C4A 1.497(14) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C2A H2AA 0.9600 . ?
C2A H2AB 0.9600 . ?
C2A H2AC 0.9600 . ?
C3A H3AA 0.9600 . ?
C3A H3AB 0.9600 . ?
C3A H3AC 0.9600 . ?
C4A H4AA 0.9600 . ?
C4A H4AB 0.9600 . ?
C4A H4AC 0.9600 . ?
C6 H6 0.9300 . ?
C6 C7 1.385(4) . ?
C7 C9 1.502(4) . ?
C7 O3 1.267(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.389(4) . ?
C8 C13 1.382(6) . ?
C9 C10 1.379(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.395(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.352(8) . ?
C45 H45 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.355(8) . ?
C13 H13 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 C15 1.537(6) . ?
C15 C16 1.525(6) . ?
C15 C17 1.512(6) . ?
C15 C18 1.540(4) . ?
C15 C16A 1.537(10) . ?
C15 C17A 1.523(10) . ?
C15 C14A 1.479(10) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.396(4) . ?
C18 O1 1.259(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.387(4) . ?
C20 C21 1.500(3) . ?
C20 O2 1.272(3) . ?
C21 C25 1.382(4) . ?
C21 C41 1.377(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.355(6) . ?
C22 C41 1.392(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.347(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.384(4) . ?
C25 H25 0.9300 . ?
C26 C28 1.539(4) . ?
C26 C40 1.401(3) . ?
C26 O6 1.259(3) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C27 C28 1.542(8) . ?
C28 C29 1.526(9) . ?
C28 C30 1.473(10) . ?
C28 C30A 1.515(7) . ?
C28 C27A 1.471(9) . ?
C28 C29A 1.559(8) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.502(3) . ?
C31 C40 1.385(3) . ?
C31 O5 1.270(3) . ?
C32 C34 1.377(4) . ?
C32 C38 1.393(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.390(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.366(5) . ?
C36 H36 0.9300 . ?
C36 C39 1.358(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.387(4) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
Dy1 N1 2.6199(19) . ?
Dy1 N2 2.628(2) 2_666 ?
Dy1 O1 2.3353(17) . ?
Dy1 O2 2.3155(16) . ?
Dy1 O3 2.3149(17) . ?
Dy1 O4 2.3060(17) . ?
Dy1 O5 2.2764(15) . ?
Dy1 O6 2.3225(17) . ?
C30A H30D 0.9600 . ?
C30A H30E 0.9600 . ?
C30A H30F 0.9600 . ?
C27A H27D 0.9600 . ?
C27A H27E 0.9600 . ?
C27A H27F 0.9600 . ?
C29A H29D 0.9600 . ?
C29A H29E 0.9600 . ?
C29A H29F 0.9600 . ?
C16A H16D 0.9600 . ?
C16A H16E 0.9600 . ?
C16A H16F 0.9600 . ?
C17A H17D 0.9600 . ?
C17A H17E 0.9600 . ?
C17A H17F 0.9600 . ?
C14A H14D 0.9600 . ?
C14A H14E 0.9600 . ?
C14A H14F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C43 C43 117.3(2) . 2_666 ?
N1 C43 N2 126.6(2) . . ?
N2 C43 C43 116.1(2) . 2_666 ?
C45 C44 H44 119.1 . . ?
N2 C44 H44 119.1 . . ?
N2 C44 C45 121.7(2) . . ?
C45 C46 H46 119.2 . . ?
N1 C46 H46 119.2 . . ?
N1 C46 C45 121.6(2) . . ?
C6 C5 C1 120.6(2) . . ?
O4 C5 C1 115.9(2) . . ?
O4 C5 C6 123.5(2) . . ?
C5 C1 C3A 108.3(6) . . ?
C2 C1 C5 107.7(3) . . ?
C2 C1 C3 110.5(5) . . ?
C2 C1 C4 107.7(5) . . ?
C3 C1 C5 114.1(3) . . ?
C4 C1 C5 108.8(3) . . ?
C4 C1 C3 107.9(5) . . ?
C2A C1 C5 110.4(7) . . ?
C2A C1 C3A 110.5(13) . . ?
C2A C1 C4A 114.4(15) . . ?
C4A C1 C5 105.2(8) . . ?
C4A C1 C3A 107.7(13) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 C2A H2AA 109.5 . . ?
C1 C2A H2AB 109.5 . . ?
C1 C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
C1 C3A H3AA 109.5 . . ?
C1 C3A H3AB 109.5 . . ?
C1 C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C1 C4A H4AA 109.5 . . ?
C1 C4A H4AB 109.5 . . ?
C1 C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C5 C6 H6 117.6 . . ?
C7 C6 C5 124.9(2) . . ?
C7 C6 H6 117.6 . . ?
C6 C7 C9 119.3(2) . . ?
O3 C7 C6 124.8(2) . . ?
O3 C7 C9 115.9(2) . . ?
C9 C8 H8 120.1 . . ?
C13 C8 H8 120.1 . . ?
C13 C8 C9 119.8(5) . . ?
C8 C9 C7 122.4(3) . . ?
C10 C9 C7 119.1(3) . . ?
C10 C9 C8 118.5(3) . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.1(4) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.7(5) . . ?
C12 C11 H11 119.7 . . ?
C44 C45 H45 121.0 . . ?
C46 C45 C44 118.0(2) . . ?
C46 C45 H45 121.0 . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.7(4) . . ?
C13 C12 H12 120.2 . . ?
C8 C13 H13 119.4 . . ?
C12 C13 C8 121.3(5) . . ?
C12 C13 H13 119.4 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
C14 C15 C18 106.3(3) . . ?
C16 C15 C14 106.9(5) . . ?
C16 C15 C18 109.2(3) . . ?
C17 C15 C14 108.0(5) . . ?
C17 C15 C16 111.4(5) . . ?
C17 C15 C18 114.7(3) . . ?
C16A C15 C18 105.9(5) . . ?
C17A C15 C18 108.4(5) . . ?
C17A C15 C16A 108.7(7) . . ?
C14A C15 C18 109.9(5) . . ?
C14A C15 C16A 111.2(8) . . ?
C14A C15 C17A 112.4(7) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C15 120.0(2) . . ?
O1 C18 C15 116.5(2) . . ?
O1 C18 C19 123.5(2) . . ?
C18 C19 H19 117.8 . . ?
C20 C19 C18 124.4(2) . . ?
C20 C19 H19 117.8 . . ?
C19 C20 C21 119.0(2) . . ?
O2 C20 C19 124.5(2) . . ?
O2 C20 C21 116.4(2) . . ?
C25 C21 C20 119.2(2) . . ?
C41 C21 C20 123.0(3) . . ?
C41 C21 C25 117.8(3) . . ?
C23 C22 H22 119.6 . . ?
C23 C22 C41 120.8(4) . . ?
C41 C22 H22 119.6 . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.6(3) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.7(3) . . ?
C25 C24 H24 119.7 . . ?
C21 C25 C24 120.8(3) . . ?
C21 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C40 C26 C28 119.5(2) . . ?
O6 C26 C28 117.3(2) . . ?
O6 C26 C40 123.1(2) . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
C26 C28 C27 108.7(5) . . ?
C26 C28 C29A 109.5(5) . . ?
C29 C28 C26 110.7(6) . . ?
C29 C28 C27 102.0(6) . . ?
C30 C28 C26 108.4(5) . . ?
C30 C28 C27 114.1(7) . . ?
C30 C28 C29 112.8(9) . . ?
C30A C28 C26 111.0(4) . . ?
C30A C28 C29A 105.4(5) . . ?
C27A C28 C26 110.2(6) . . ?
C27A C28 C30A 112.8(6) . . ?
C27A C28 C29A 107.9(6) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C40 C31 C32 118.6(2) . . ?
O5 C31 C32 115.9(2) . . ?
O5 C31 C40 125.5(2) . . ?
C34 C32 C31 119.2(2) . . ?
C34 C32 C38 118.7(2) . . ?
C38 C32 C31 122.1(2) . . ?
C32 C34 H34 120.0 . . ?
C32 C34 C35 120.1(3) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.5(3) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 119.9 . . ?
C39 C36 C35 120.2(3) . . ?
C39 C36 H36 119.9 . . ?
C32 C38 H38 119.8 . . ?
C39 C38 C32 120.3(3) . . ?
C39 C38 H38 119.8 . . ?
C36 C39 C38 120.2(3) . . ?
C36 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C26 C40 H40 117.6 . . ?
C31 C40 C26 124.7(2) . . ?
C31 C40 H40 117.6 . . ?
C21 C41 C22 120.2(3) . . ?
C21 C41 H41 119.9 . . ?
C22 C41 H41 119.9 . . ?
N1 Dy1 N2 61.46(6) . 2_666 ?
O1 Dy1 N1 69.84(6) . . ?
O1 Dy1 N2 74.45(7) . 2_666 ?
O2 Dy1 N1 128.20(6) . . ?
O2 Dy1 N2 75.43(6) . 2_666 ?
O2 Dy1 O1 72.14(6) . . ?
O2 Dy1 O6 123.41(7) . . ?
O3 Dy1 N1 111.46(6) . . ?
O3 Dy1 N2 71.62(6) . 2_666 ?
O3 Dy1 O1 138.96(6) . . ?
O3 Dy1 O2 77.50(6) . . ?
O3 Dy1 O6 146.74(6) . . ?
O4 Dy1 N1 72.18(6) . . ?
O4 Dy1 N2 103.19(7) . 2_666 ?
O4 Dy1 O1 137.53(6) . . ?
O4 Dy1 O2 149.62(6) . . ?
O4 Dy1 O3 73.47(6) . . ?
O4 Dy1 O6 79.61(7) . . ?
O5 Dy1 N1 145.62(6) . . ?
O5 Dy1 N2 151.03(6) . 2_666 ?
O5 Dy1 O1 118.64(7) . . ?
O5 Dy1 O2 84.11(6) . . ?
O5 Dy1 O3 84.20(6) . . ?
O5 Dy1 O4 84.27(6) . . ?
O5 Dy1 O6 73.89(6) . . ?
O6 Dy1 N1 77.42(6) . . ?
O6 Dy1 N2 134.74(6) . 2_666 ?
O6 Dy1 O1 74.27(6) . . ?
C43 N1 C46 116.3(2) . . ?
C43 N1 Dy1 120.61(15) . . ?
C46 N1 Dy1 121.17(16) . . ?
C43 N2 C44 115.7(2) . . ?
C43 N2 Dy1 120.63(15) . 2_666 ?
C44 N2 Dy1 122.25(15) . 2_666 ?
C18 O1 Dy1 136.96(16) . . ?
C20 O2 Dy1 136.13(15) . . ?
C7 O3 Dy1 133.44(16) . . ?
C5 O4 Dy1 133.29(16) . . ?
C31 O5 Dy1 135.22(15) . . ?
C26 O6 Dy1 136.34(15) . . ?
C28 C30A H30D 109.5 . . ?
C28 C30A H30E 109.5 . . ?
C28 C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C28 C27A H27D 109.5 . . ?
C28 C27A H27E 109.5 . . ?
C28 C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C28 C29A H29D 109.5 . . ?
C28 C29A H29E 109.5 . . ?
C28 C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C15 C16A H16D 109.5 . . ?
C15 C16A H16E 109.5 . . ?
C15 C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C15 C17A H17D 109.5 . . ?
C15 C17A H17E 109.5 . . ?
C15 C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C15 C14A H14D 109.5 . . ?
C15 C14A H14E 109.5 . . ?
C15 C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C43 C43 N1 C46 179.9(3) 2_666 . . . ?
C43 C43 N1 Dy1 -15.6(4) 2_666 . . . ?
C43 C43 N2 C44 177.2(3) 2_666 . . . ?
C43 C43 N2 Dy1 -15.9(3) 2_666 . . 2_666 ?
C5 C6 C7 C9 175.1(3) . . . . ?
C5 C6 C7 O3 -7.5(5) . . . . ?
C1 C5 C6 C7 -178.5(3) . . . . ?
C1 C5 O4 Dy1 -156.25(19) . . . . ?
C6 C5 C1 C2 102.5(5) . . . . ?
C6 C5 C1 C3 -20.5(6) . . . . ?
C6 C5 C1 C4 -141.1(4) . . . . ?
C6 C5 C1 C2A 161.7(14) . . . . ?
C6 C5 C1 C3A 40.5(11) . . . . ?
C6 C5 C1 C4A -74.5(14) . . . . ?
C6 C5 O4 Dy1 23.8(4) . . . . ?
C6 C7 C9 C8 -24.7(4) . . . . ?
C6 C7 C9 C10 151.4(3) . . . . ?
C6 C7 O3 Dy1 -11.2(4) . . . . ?
C7 C9 C10 C11 -175.0(3) . . . . ?
C8 C9 C10 C11 1.2(5) . . . . ?
C9 C7 O3 Dy1 166.26(17) . . . . ?
C9 C8 C13 C12 -0.8(6) . . . . ?
C9 C10 C11 C12 -0.3(6) . . . . ?
C10 C11 C12 C13 -1.3(7) . . . . ?
C11 C12 C13 C8 1.8(7) . . . . ?
C45 C44 N2 C43 3.1(4) . . . . ?
C45 C44 N2 Dy1 -163.6(2) . . . 2_666 ?
C45 C46 N1 C43 2.8(4) . . . . ?
C45 C46 N1 Dy1 -161.6(2) . . . . ?
C13 C8 C9 C7 175.4(3) . . . . ?
C13 C8 C9 C10 -0.7(5) . . . . ?
C14 C15 C18 C19 113.2(5) . . . . ?
C14 C15 C18 O1 -65.8(5) . . . . ?
C15 C18 C19 C20 -174.7(3) . . . . ?
C15 C18 O1 Dy1 -172.37(19) . . . . ?
C16 C15 C18 C19 -131.8(5) . . . . ?
C16 C15 C18 O1 49.2(5) . . . . ?
C17 C15 C18 C19 -6.1(6) . . . . ?
C17 C15 C18 O1 174.9(5) . . . . ?
C18 C19 C20 C21 179.7(3) . . . . ?
C18 C19 C20 O2 -2.2(5) . . . . ?
C19 C18 O1 Dy1 8.7(5) . . . . ?
C19 C20 C21 C25 153.5(3) . . . . ?
C19 C20 C21 C41 -26.7(4) . . . . ?
C19 C20 O2 Dy1 -12.7(4) . . . . ?
C20 C21 C25 C24 -179.9(3) . . . . ?
C20 C21 C41 C22 -179.3(3) . . . . ?
C21 C20 O2 Dy1 165.33(17) . . . . ?
C22 C23 C24 C25 0.9(6) . . . . ?
C23 C22 C41 C21 -0.7(7) . . . . ?
C23 C24 C25 C21 -1.0(5) . . . . ?
C25 C21 C41 C22 0.6(5) . . . . ?
C28 C26 C40 C31 177.0(3) . . . . ?
C28 C26 O6 Dy1 176.35(19) . . . . ?
C31 C32 C34 C35 177.8(3) . . . . ?
C31 C32 C38 C39 -179.0(2) . . . . ?
C32 C31 C40 C26 178.9(3) . . . . ?
C32 C31 O5 Dy1 -167.52(16) . . . . ?
C32 C34 C35 C36 1.4(5) . . . . ?
C32 C38 C39 C36 1.3(5) . . . . ?
C34 C32 C38 C39 0.1(4) . . . . ?
C34 C35 C36 C39 0.0(6) . . . . ?
C35 C36 C39 C38 -1.3(5) . . . . ?
C38 C32 C34 C35 -1.4(4) . . . . ?
C40 C26 C28 C27 -152.3(7) . . . . ?
C40 C26 C28 C29 -41.1(7) . . . . ?
C40 C26 C28 C30 83.1(9) . . . . ?
C40 C26 C28 C30A 164.2(7) . . . . ?
C40 C26 C28 C27A -70.2(8) . . . . ?
C40 C26 C28 C29A 48.3(6) . . . . ?
C40 C26 O6 Dy1 -2.8(4) . . . . ?
C40 C31 C32 C34 -147.5(3) . . . . ?
C40 C31 C32 C38 31.6(4) . . . . ?
C40 C31 O5 Dy1 11.8(4) . . . . ?
C41 C21 C25 C24 0.3(4) . . . . ?
C41 C22 C23 C24 -0.1(7) . . . . ?
N1 C43 N2 C44 -2.6(4) . . . . ?
N1 C43 N2 Dy1 164.34(19) . . . 2_666 ?
N1 C46 C45 C44 -2.2(5) . . . . ?
N2 C43 N1 C46 -0.3(4) . . . . ?
N2 C43 N1 Dy1 164.16(19) . . . . ?
N2 C44 C45 C46 -0.9(5) . . . . ?
O1 C18 C19 C20 4.2(5) . . . . ?
O2 C20 C21 C25 -24.7(4) . . . . ?
O2 C20 C21 C41 155.1(3) . . . . ?
O3 C7 C9 C8 157.7(3) . . . . ?
O3 C7 C9 C10 -26.2(4) . . . . ?
O4 C5 C1 C2 -77.4(5) . . . . ?
O4 C5 C1 C3 159.6(5) . . . . ?
O4 C5 C1 C4 39.0(5) . . . . ?
O4 C5 C1 C2A -18.2(14) . . . . ?
O4 C5 C1 C3A -139.4(11) . . . . ?
O4 C5 C1 C4A 105.6(14) . . . . ?
O4 C5 C6 C7 1.4(5) . . . . ?
O5 C31 C32 C34 31.9(3) . . . . ?
O5 C31 C32 C38 -149.0(2) . . . . ?
O5 C31 C40 C26 -0.4(4) . . . . ?
O6 C26 C28 C27 28.5(8) . . . . ?
O6 C26 C28 C29 139.8(6) . . . . ?
O6 C26 C28 C30 -96.1(9) . . . . ?
O6 C26 C28 C30A -15.0(7) . . . . ?
O6 C26 C28 C27A 110.6(7) . . . . ?
O6 C26 C28 C29A -130.9(6) . . . . ?
O6 C26 C40 C31 -3.9(5) . . . . ?
C16A C15 C18 C19 -65.6(8) . . . . ?
C16A C15 C18 O1 115.4(7) . . . . ?
C17A C15 C18 C19 50.9(7) . . . . ?
C17A C15 C18 O1 -128.1(7) . . . . ?
C14A C15 C18 C19 174.1(8) . . . . ?
C14A C15 C18 O1 -4.9(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_qyy18-1
_database_code_depnum_ccdc_archive 'CCDC 2344868'
loop_
_audit_author_name
_audit_author_address
'Yifei He'
;Ningxia University
China
;
_audit_update_record             
;
2024-04-01 deposited with the CCDC.	2024-09-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H53 N2 O6 Y'
_chemical_formula_weight         854.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      hexagonal
_space_group_IT_number           170
_space_group_name_H-M_alt        'P 65'
_space_group_name_Hall           'P 65'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z+1/2'
'y, -x+y, z+1/6'
'x-y, x, z+5/6'

_cell_length_a                   12.3509(2)
_cell_length_b                   12.3509(2)
_cell_length_c                   51.4803(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6800.9(3)
_cell_formula_units_Z            6
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    7638
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      22.88

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_F_000             2688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.335
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23392
_diffrn_reflns_av_unetI/netI     0.0837
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_theta_min         1.945
_diffrn_reflns_theta_max         24.733
_diffrn_reflns_theta_full        24.733
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.966
_reflns_number_total             7512
_reflns_number_gt                5962
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.925
_reflns_Friedel_fraction_max     0.940
_reflns_Friedel_fraction_full    0.940

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0807P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2220 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.017(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7512
_refine_ls_number_parameters     532
_refine_ls_number_restraints     69
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0519
_refine_ls_wR_factor_ref         0.1379
_refine_ls_wR_factor_gt          0.1294
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7157(7) 0.8999(8) 0.53097(17) 0.053(2) Uani 1 1 d . . . . .
H1 H 0.688012 0.877474 0.513974 0.064 Uiso 1 1 calc R U . . .
C2 C 0.6766(8) 0.9690(8) 0.54413(19) 0.063(2) Uani 1 1 d . . . . .
H2 H 0.623420 0.993102 0.536601 0.075 Uiso 1 1 calc R U . . .
C3 C 0.7206(10) 1.0029(9) 0.5699(2) 0.072(3) Uani 1 1 d . . . . .
H3 H 0.698521 1.052633 0.579525 0.086 Uiso 1 1 calc R U . . .
C4 C 0.7940(9) 0.9634(9) 0.58051(18) 0.062(2) Uani 1 1 d . . . . .
H4 H 0.820469 0.982825 0.597652 0.074 Uiso 1 1 calc R U . . .
C5 C 0.8298(7) 0.8932(7) 0.56558(14) 0.0459(18) Uani 1 1 d . . . . .
C6 C 0.9078(7) 0.8430(7) 0.57616(14) 0.0454(18) Uani 1 1 d . . . . .
C7 C 0.9469(9) 0.8602(10) 0.60198(16) 0.067(2) Uani 1 1 d . . . . .
H7 H 0.930233 0.909977 0.612930 0.080 Uiso 1 1 calc R U . . .
C8 C 1.0098(10) 0.8031(11) 0.61108(19) 0.082(3) Uani 1 1 d . . . . .
H8 H 1.036170 0.813628 0.628280 0.098 Uiso 1 1 calc R U . . .
C9 C 1.0336(10) 0.7305(11) 0.59465(19) 0.078(3) Uani 1 1 d . . . . .
H9 H 1.073961 0.688579 0.600508 0.094 Uiso 1 1 calc R U . . .
C10 C 0.9963(9) 0.7214(9) 0.56935(18) 0.066(2) Uani 1 1 d . . . . .
H10 H 1.015422 0.674657 0.558027 0.079 Uiso 1 1 calc R U . . .
C11 C 0.9086(7) 1.0225(7) 0.48119(14) 0.0487(19) Uani 1 1 d . . . . .
C12 C 0.8378(11) 1.0582(10) 0.46292(18) 0.063(2) Uani 1 1 d . . . . .
C13 C 0.7211(11) 0.9681(11) 0.45484(19) 0.078(3) Uani 1 1 d . . . . .
H13 H 0.688108 0.885359 0.459983 0.094 Uiso 1 1 calc R U . . .
C14 C 0.6523(14) 1.0038(17) 0.4386(2) 0.109(4) Uani 1 1 d . . . . .
H14 H 0.572321 0.943906 0.433336 0.130 Uiso 1 1 calc R U . . .
C15 C 0.699(2) 1.121(2) 0.4305(3) 0.135(7) Uani 1 1 d . . . . .
H15 H 0.651722 1.142702 0.420031 0.162 Uiso 1 1 calc R U . . .
C16 C 0.818(2) 1.2115(18) 0.4377(3) 0.116(5) Uani 1 1 d . . . . .
H16 H 0.852996 1.292939 0.431565 0.139 Uiso 1 1 calc R U . . .
C17 C 0.8842(13) 1.1793(11) 0.4539(2) 0.089(3) Uani 1 1 d . . . . .
H17 H 0.963447 1.240783 0.459160 0.107 Uiso 1 1 calc R U . . .
C18 C 1.0055(9) 1.1150(8) 0.49638(19) 0.069(3) Uani 1 1 d . . . . .
H18 H 1.025138 1.197633 0.494356 0.083 Uiso 1 1 calc R U . . .
C19 C 1.0737(9) 1.0881(9) 0.5144(2) 0.0689(18) Uani 1 1 d . U . . .
C20 C 1.1866(11) 1.1970(10) 0.5285(2) 0.0858(16) Uani 1 1 d . U . . .
C21 C 1.2990(12) 1.2151(14) 0.5140(3) 0.113(3) Uani 1 1 d . U . . .
H21A H 1.281757 1.137291 0.506295 0.169 Uiso 1 1 calc R U . . .
H21B H 1.368280 1.243017 0.525777 0.169 Uiso 1 1 calc R U . . .
H21C H 1.319380 1.276508 0.500660 0.169 Uiso 1 1 calc R U . . .
C22 C 1.1942(12) 1.1523(13) 0.5562(3) 0.103(3) Uani 1 1 d . U . . .
H22A H 1.116397 1.125115 0.565015 0.154 Uiso 1 1 calc R U . . .
H22B H 1.260550 1.219987 0.565598 0.154 Uiso 1 1 calc R U . . .
H22C H 1.210393 1.084127 0.555000 0.154 Uiso 1 1 calc R U . . .
C23 C 1.1785(14) 1.3109(13) 0.5310(3) 0.112(3) Uani 1 1 d . U . . .
H23A H 1.163123 1.334661 0.514293 0.167 Uiso 1 1 calc R U . . .
H23B H 1.255730 1.377025 0.537877 0.167 Uiso 1 1 calc R U . . .
H23C H 1.111331 1.295673 0.542606 0.167 Uiso 1 1 calc R U . . .
C24 C 1.0075(7) 0.6761(7) 0.46350(14) 0.0452(17) Uani 1 1 d . . . . .
C25 C 0.9740(7) 0.6106(7) 0.43728(14) 0.0454(17) Uani 1 1 d . . . . .
C26 C 0.8523(8) 0.5417(8) 0.43037(14) 0.053(2) Uani 1 1 d . . . . .
H26 H 0.790833 0.534269 0.441845 0.064 Uiso 1 1 calc R U . . .
C27 C 0.8171(9) 0.4812(8) 0.40624(16) 0.059(2) Uani 1 1 d . . . . .
H27 H 0.733154 0.430913 0.401996 0.071 Uiso 1 1 calc R U . . .
C28 C 0.9082(10) 0.4975(9) 0.38913(17) 0.063(2) Uani 1 1 d . . . . .
H28 H 0.885638 0.459146 0.372935 0.076 Uiso 1 1 calc R U . . .
C29 C 1.0316(10) 0.5687(9) 0.39524(16) 0.069(3) Uani 1 1 d . . . . .
H29 H 1.092284 0.579580 0.383175 0.082 Uiso 1 1 calc R U . . .
C30 C 1.0669(8) 0.6252(9) 0.41949(15) 0.057(2) Uani 1 1 d . . . . .
H30 H 1.151016 0.672207 0.423911 0.068 Uiso 1 1 calc R U . . .
C31 C 1.1174(8) 0.7002(9) 0.47567(16) 0.061(2) Uani 1 1 d . . . . .
H31 H 1.169812 0.678085 0.467111 0.073 Uiso 1 1 calc R U . . .
C32 C 1.1536(8) 0.7561(8) 0.50020(16) 0.056(2) Uani 1 1 d . . . . .
C33 C 1.2824(8) 0.7867(11) 0.51083(19) 0.074(3) Uani 1 1 d . . . . .
C34 C 1.3043(12) 0.8522(16) 0.5373(3) 0.126(6) Uani 1 1 d . . . . .
H34A H 1.312409 0.932995 0.534883 0.189 Uiso 1 1 calc R U . . .
H34B H 1.379423 0.861675 0.544931 0.189 Uiso 1 1 calc R U . . .
H34C H 1.234703 0.802731 0.548510 0.189 Uiso 1 1 calc R U . . .
C35 C 1.3851(11) 0.8691(15) 0.4906(3) 0.123(5) Uani 1 1 d . . . . .
H35A H 1.359616 0.832923 0.473606 0.184 Uiso 1 1 calc R U . . .
H35B H 1.462457 0.873257 0.495139 0.184 Uiso 1 1 calc R U . . .
H35C H 1.396394 0.951892 0.490536 0.184 Uiso 1 1 calc R U . . .
C36 C 1.2871(16) 0.6689(18) 0.5150(3) 0.139(6) Uani 1 1 d . . . . .
H36A H 1.233241 0.622664 0.529147 0.208 Uiso 1 1 calc R U . . .
H36B H 1.371275 0.689622 0.518922 0.208 Uiso 1 1 calc R U . . .
H36C H 1.259802 0.618992 0.499477 0.208 Uiso 1 1 calc R U . . .
C37 C 0.6560(8) 0.4532(8) 0.49545(16) 0.054(2) Uani 1 1 d . . . . .
H37 H 0.606218 0.374452 0.488223 0.065 Uiso 1 1 calc R U . . .
C38 C 0.6320(7) 0.5476(7) 0.48838(14) 0.0457(18) Uani 1 1 d . . . . .
C39 C 0.5292(7) 0.5191(7) 0.46953(15) 0.0507(19) Uani 1 1 d . . . . .
C40 C 0.4847(10) 0.6006(11) 0.4669(2) 0.077(3) Uani 1 1 d . . . . .
H40 H 0.518901 0.672455 0.477095 0.092 Uiso 1 1 calc R U . . .
C41 C 0.3920(12) 0.5793(14) 0.4499(2) 0.104(4) Uani 1 1 d . . . . .
H41 H 0.364047 0.636330 0.448373 0.125 Uiso 1 1 calc R U . . .
C42 C 0.3392(12) 0.4713(14) 0.4347(2) 0.100(4) Uani 1 1 d . . . . .
H42 H 0.272239 0.453533 0.423827 0.120 Uiso 1 1 calc R U . . .
C43 C 0.3840(13) 0.3943(12) 0.4358(2) 0.098(4) Uani 1 1 d . . . . .
H43 H 0.351227 0.324704 0.424997 0.117 Uiso 1 1 calc R U . . .
C44 C 0.4791(11) 0.4162(9) 0.4528(2) 0.080(3) Uani 1 1 d . . . . .
H44 H 0.510364 0.361610 0.453134 0.096 Uiso 1 1 calc R U . . .
C45 C 0.7510(9) 0.4687(9) 0.5129(2) 0.0673(18) Uani 1 1 d . U . . .
C46 C 0.7655(12) 0.3559(11) 0.5205(2) 0.0908(16) Uani 1 1 d . U . . .
C47 C 0.6841(13) 0.2364(12) 0.5047(3) 0.108(3) Uani 1 1 d . U . . .
H47A H 0.597587 0.212056 0.506832 0.163 Uiso 1 1 calc R U . . .
H47B H 0.697482 0.170645 0.510847 0.163 Uiso 1 1 calc R U . . .
H47C H 0.706260 0.251964 0.486695 0.163 Uiso 1 1 calc R U . . .
C48 C 0.8962(11) 0.3871(13) 0.5150(3) 0.114(3) Uani 1 1 d . U . . .
H48A H 0.913754 0.405110 0.496852 0.171 Uiso 1 1 calc R U . . .
H48B H 0.906382 0.317354 0.519615 0.171 Uiso 1 1 calc R U . . .
H48C H 0.952879 0.458838 0.525030 0.171 Uiso 1 1 calc R U . . .
C49 C 0.7494(13) 0.3374(14) 0.5485(3) 0.111(3) Uani 1 1 d . U . . .
H49A H 0.784594 0.417176 0.557020 0.166 Uiso 1 1 calc R U . . .
H49B H 0.791176 0.294112 0.554474 0.166 Uiso 1 1 calc R U . . .
H49C H 0.661965 0.288882 0.552557 0.166 Uiso 1 1 calc R U . . .
N1 N 0.9343(6) 0.7753(6) 0.55987(12) 0.0484(16) Uani 1 1 d . . . . .
N2 N 0.7917(5) 0.8614(5) 0.54071(12) 0.0417(14) Uani 1 1 d . . . . .
O1 O 0.8725(5) 0.9068(5) 0.48244(9) 0.0472(12) Uani 1 1 d . . . . .
O2 O 1.0521(5) 0.9806(5) 0.51959(11) 0.0564(14) Uani 1 1 d . . . . .
O3 O 1.0875(5) 0.7827(5) 0.51375(11) 0.0550(13) Uani 1 1 d . . . . .
O4 O 0.9278(5) 0.7027(5) 0.47218(10) 0.0468(12) Uani 1 1 d . . . . .
O5 O 0.8282(5) 0.5714(5) 0.52263(10) 0.0528(13) Uani 1 1 d . . . . .
O6 O 0.6927(5) 0.6596(5) 0.49680(10) 0.0468(12) Uani 1 1 d . . . . .
Y1 Y 0.89800(6) 0.77612(6) 0.51096(2) 0.0378(2) 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
C1 N2 1.343(10) . ?
C1 C2 1.354(12) . ?
C1 H1 0.9300 . ?
C2 C3 1.415(14) . ?
C2 H2 0.9300 . ?
C3 C4 1.341(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.386(11) . ?
C4 H4 0.9300 . ?
C5 N2 1.352(10) . ?
C5 C6 1.485(11) . ?
C6 N1 1.336(10) . ?
C6 C7 1.394(11) . ?
C7 C8 1.366(14) . ?
C7 H7 0.9300 . ?
C8 C9 1.368(15) . ?
C8 H8 0.9300 . ?
C9 C10 1.367(13) . ?
C9 H9 0.9300 . ?
C10 N1 1.333(11) . ?
C10 H10 0.9300 . ?
C11 O1 1.268(9) . ?
C11 C18 1.408(12) . ?
C11 C12 1.493(12) . ?
C12 C13 1.372(15) . ?
C12 C17 1.388(14) . ?
C13 C14 1.412(16) . ?
C13 H13 0.9300 . ?
C14 C15 1.33(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.38(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.353(18) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.399(13) . ?
C18 H18 0.9300 . ?
C19 O2 1.246(10) . ?
C19 C20 1.552(15) . ?
C20 C23 1.465(17) . ?
C20 C21 1.493(17) . ?
C20 C22 1.544(18) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 O4 1.265(9) . ?
C24 C31 1.386(11) . ?
C24 C25 1.521(10) . ?
C25 C26 1.353(11) . ?
C25 C30 1.408(11) . ?
C26 C27 1.402(11) . ?
C26 H26 0.9300 . ?
C27 C28 1.362(13) . ?
C27 H27 0.9300 . ?
C28 C29 1.362(14) . ?
C28 H28 0.9300 . ?
C29 C30 1.390(12) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.401(12) . ?
C31 H31 0.9300 . ?
C32 O3 1.237(9) . ?
C32 C33 1.540(12) . ?
C33 C36 1.500(19) . ?
C33 C34 1.536(15) . ?
C33 C35 1.563(18) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.388(11) . ?
C37 C45 1.411(13) . ?
C37 H37 0.9300 . ?
C38 O6 1.275(9) . ?
C38 C39 1.494(11) . ?
C39 C40 1.374(13) . ?
C39 C44 1.398(12) . ?
C40 C41 1.358(14) . ?
C40 H40 0.9300 . ?
C41 C42 1.395(17) . ?
C41 H41 0.9300 . ?
C42 C43 1.319(17) . ?
C42 H42 0.9300 . ?
C43 C44 1.378(15) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 O5 1.249(10) . ?
C45 C46 1.541(15) . ?
C46 C49 1.462(17) . ?
C46 C48 1.487(16) . ?
C46 C47 1.536(18) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
N1 Y1 2.559(6) . ?
N2 Y1 2.561(6) . ?
O1 Y1 2.317(5) . ?
O2 Y1 2.322(6) . ?
O3 Y1 2.305(5) . ?
O4 Y1 2.297(5) . ?
O5 Y1 2.306(5) . ?
O6 Y1 2.320(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 C2 124.7(8) . . ?
N2 C1 H1 117.6 . . ?
C2 C1 H1 117.6 . . ?
C1 C2 C3 116.7(9) . . ?
C1 C2 H2 121.6 . . ?
C3 C2 H2 121.6 . . ?
C4 C3 C2 120.2(9) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 119.1(9) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N2 C5 C4 122.2(8) . . ?
N2 C5 C6 115.5(6) . . ?
C4 C5 C6 122.3(7) . . ?
N1 C6 C7 121.3(8) . . ?
N1 C6 C5 116.4(7) . . ?
C7 C6 C5 122.3(7) . . ?
C8 C7 C6 119.5(9) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C7 C8 C9 119.4(9) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C10 C9 C8 117.9(9) . . ?
C10 C9 H9 121.0 . . ?
C8 C9 H9 121.0 . . ?
N1 C10 C9 124.2(9) . . ?
N1 C10 H10 117.9 . . ?
C9 C10 H10 117.9 . . ?
O1 C11 C18 124.2(8) . . ?
O1 C11 C12 115.9(8) . . ?
C18 C11 C12 119.8(8) . . ?
C13 C12 C17 118.2(10) . . ?
C13 C12 C11 119.0(9) . . ?
C17 C12 C11 122.8(10) . . ?
C12 C13 C14 118.6(12) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 H13 120.7 . . ?
C15 C14 C13 121.4(16) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C14 C15 C16 120.4(14) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C17 C16 C15 118.8(15) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
C16 C17 C12 122.5(15) . . ?
C16 C17 H17 118.7 . . ?
C12 C17 H17 118.7 . . ?
C19 C18 C11 123.0(8) . . ?
C19 C18 H18 118.5 . . ?
C11 C18 H18 118.5 . . ?
O2 C19 C18 124.2(9) . . ?
O2 C19 C20 116.3(9) . . ?
C18 C19 C20 119.5(8) . . ?
C23 C20 C21 113.9(11) . . ?
C23 C20 C22 107.9(11) . . ?
C21 C20 C22 107.2(11) . . ?
C23 C20 C19 114.2(10) . . ?
C21 C20 C19 105.1(10) . . ?
C22 C20 C19 108.2(9) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O4 C24 C31 126.2(7) . . ?
O4 C24 C25 114.3(6) . . ?
C31 C24 C25 119.5(7) . . ?
C26 C25 C30 119.2(7) . . ?
C26 C25 C24 119.3(7) . . ?
C30 C25 C24 121.5(7) . . ?
C25 C26 C27 121.3(8) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C28 C27 C26 118.8(8) . . ?
C28 C27 H27 120.6 . . ?
C26 C27 H27 120.6 . . ?
C27 C28 C29 121.4(8) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 H28 119.3 . . ?
C28 C29 C30 120.0(8) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C25 119.3(9) . . ?
C29 C30 H30 120.4 . . ?
C25 C30 H30 120.4 . . ?
C24 C31 C32 123.4(8) . . ?
C24 C31 H31 118.3 . . ?
C32 C31 H31 118.3 . . ?
O3 C32 C31 123.2(8) . . ?
O3 C32 C33 118.2(7) . . ?
C31 C32 C33 118.5(8) . . ?
C36 C33 C32 110.4(10) . . ?
C36 C33 C34 107.6(11) . . ?
C32 C33 C34 109.4(8) . . ?
C36 C33 C35 108.3(11) . . ?
C32 C33 C35 109.0(8) . . ?
C34 C33 C35 112.1(11) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C45 124.4(8) . . ?
C38 C37 H37 117.8 . . ?
C45 C37 H37 117.8 . . ?
O6 C38 C37 124.4(7) . . ?
O6 C38 C39 116.5(7) . . ?
C37 C38 C39 119.1(7) . . ?
C40 C39 C44 116.6(9) . . ?
C40 C39 C38 119.7(7) . . ?
C44 C39 C38 123.5(8) . . ?
C41 C40 C39 121.9(10) . . ?
C41 C40 H40 119.1 . . ?
C39 C40 H40 119.1 . . ?
C40 C41 C42 119.5(12) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 H41 120.2 . . ?
C43 C42 C41 120.1(11) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C43 C44 120.6(11) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 H43 119.7 . . ?
C43 C44 C39 121.1(11) . . ?
C43 C44 H44 119.5 . . ?
C39 C44 H44 119.5 . . ?
O5 C45 C37 123.6(8) . . ?
O5 C45 C46 116.2(9) . . ?
C37 C45 C46 120.2(9) . . ?
C49 C46 C48 105.8(11) . . ?
C49 C46 C45 108.9(11) . . ?
C48 C46 C45 108.7(11) . . ?
C49 C46 C47 113.5(11) . . ?
C48 C46 C47 104.7(11) . . ?
C45 C46 C47 114.8(10) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C6 N1 C10 117.7(7) . . ?
C6 N1 Y1 121.1(5) . . ?
C10 N1 Y1 120.5(5) . . ?
C1 N2 C5 117.0(6) . . ?
C1 N2 Y1 121.0(5) . . ?
C5 N2 Y1 120.7(5) . . ?
C11 O1 Y1 136.4(5) . . ?
C19 O2 Y1 137.8(6) . . ?
C32 O3 Y1 138.5(5) . . ?
C24 O4 Y1 135.1(5) . . ?
C45 O5 Y1 133.3(6) . . ?
C38 O6 Y1 130.3(5) . . ?
O4 Y1 O3 73.03(18) . . ?
O4 Y1 O5 80.75(19) . . ?
O3 Y1 O5 80.7(2) . . ?
O4 Y1 O1 80.13(18) . . ?
O3 Y1 O1 120.3(2) . . ?
O5 Y1 O1 145.33(19) . . ?
O4 Y1 O2 113.0(2) . . ?
O3 Y1 O2 71.59(19) . . ?
O5 Y1 O2 142.8(2) . . ?
O1 Y1 O2 71.72(19) . . ?
O4 Y1 O6 79.80(18) . . ?
O3 Y1 O6 144.77(18) . . ?
O5 Y1 O6 73.02(19) . . ?
O1 Y1 O6 75.30(19) . . ?
O2 Y1 O6 141.44(18) . . ?
O4 Y1 N1 142.3(2) . . ?
O3 Y1 N1 76.2(2) . . ?
O5 Y1 N1 73.1(2) . . ?
O1 Y1 N1 135.36(19) . . ?
O2 Y1 N1 76.5(2) . . ?
O6 Y1 N1 116.5(2) . . ?
O4 Y1 N2 153.91(19) . . ?
O3 Y1 N2 131.93(19) . . ?
O5 Y1 N2 107.9(2) . . ?
O1 Y1 N2 79.43(19) . . ?
O2 Y1 N2 75.41(19) . . ?
O6 Y1 N2 79.46(18) . . ?
N1 Y1 N2 62.6(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
N2 C1 C2 C3 0.4(13) . . . . ?
C1 C2 C3 C4 -2.1(14) . . . . ?
C2 C3 C4 C5 2.4(15) . . . . ?
C3 C4 C5 N2 -1.0(13) . . . . ?
C3 C4 C5 C6 -178.2(9) . . . . ?
N2 C5 C6 N1 1.7(10) . . . . ?
C4 C5 C6 N1 179.0(8) . . . . ?
N2 C5 C6 C7 -175.4(8) . . . . ?
C4 C5 C6 C7 2.0(13) . . . . ?
N1 C6 C7 C8 -2.2(14) . . . . ?
C5 C6 C7 C8 174.7(9) . . . . ?
C6 C7 C8 C9 0.2(16) . . . . ?
C7 C8 C9 C10 2.0(17) . . . . ?
C8 C9 C10 N1 -2.5(17) . . . . ?
O1 C11 C12 C13 19.0(12) . . . . ?
C18 C11 C12 C13 -158.7(9) . . . . ?
O1 C11 C12 C17 -161.8(8) . . . . ?
C18 C11 C12 C17 20.5(13) . . . . ?
C17 C12 C13 C14 -2.3(15) . . . . ?
C11 C12 C13 C14 177.0(9) . . . . ?
C12 C13 C14 C15 1.6(19) . . . . ?
C13 C14 C15 C16 1(2) . . . . ?
C14 C15 C16 C17 -3(2) . . . . ?
C15 C16 C17 C12 2(2) . . . . ?
C13 C12 C17 C16 0.5(16) . . . . ?
C11 C12 C17 C16 -178.7(10) . . . . ?
O1 C11 C18 C19 0.8(14) . . . . ?
C12 C11 C18 C19 178.3(9) . . . . ?
C11 C18 C19 O2 -3.4(16) . . . . ?
C11 C18 C19 C20 174.6(9) . . . . ?
O2 C19 C20 C23 -155.2(10) . . . . ?
C18 C19 C20 C23 26.7(15) . . . . ?
O2 C19 C20 C21 79.3(12) . . . . ?
C18 C19 C20 C21 -98.9(12) . . . . ?
O2 C19 C20 C22 -35.0(13) . . . . ?
C18 C19 C20 C22 146.9(11) . . . . ?
O4 C24 C25 C26 -26.9(10) . . . . ?
C31 C24 C25 C26 152.6(8) . . . . ?
O4 C24 C25 C30 149.9(8) . . . . ?
C31 C24 C25 C30 -30.7(11) . . . . ?
C30 C25 C26 C27 2.2(12) . . . . ?
C24 C25 C26 C27 179.0(7) . . . . ?
C25 C26 C27 C28 -3.0(13) . . . . ?
C26 C27 C28 C29 1.4(14) . . . . ?
C27 C28 C29 C30 0.9(15) . . . . ?
C28 C29 C30 C25 -1.7(14) . . . . ?
C26 C25 C30 C29 0.1(12) . . . . ?
C24 C25 C30 C29 -176.6(8) . . . . ?
O4 C24 C31 C32 1.7(15) . . . . ?
C25 C24 C31 C32 -177.7(8) . . . . ?
C24 C31 C32 O3 4.0(15) . . . . ?
C24 C31 C32 C33 -175.6(9) . . . . ?
O3 C32 C33 C36 116.2(11) . . . . ?
C31 C32 C33 C36 -64.2(13) . . . . ?
O3 C32 C33 C34 -2.1(14) . . . . ?
C31 C32 C33 C34 177.6(11) . . . . ?
O3 C32 C33 C35 -125.0(10) . . . . ?
C31 C32 C33 C35 54.7(13) . . . . ?
C45 C37 C38 O6 -0.1(13) . . . . ?
C45 C37 C38 C39 179.5(8) . . . . ?
O6 C38 C39 C40 -15.6(11) . . . . ?
C37 C38 C39 C40 164.8(9) . . . . ?
O6 C38 C39 C44 160.3(8) . . . . ?
C37 C38 C39 C44 -19.3(12) . . . . ?
C44 C39 C40 C41 3.3(16) . . . . ?
C38 C39 C40 C41 179.5(11) . . . . ?
C39 C40 C41 C42 1(2) . . . . ?
C40 C41 C42 C43 -4(2) . . . . ?
C41 C42 C43 C44 3(2) . . . . ?
C42 C43 C44 C39 0.9(19) . . . . ?
C40 C39 C44 C43 -4.1(15) . . . . ?
C38 C39 C44 C43 179.9(10) . . . . ?
C38 C37 C45 O5 -4.2(15) . . . . ?
C38 C37 C45 C46 177.0(9) . . . . ?
O5 C45 C46 C49 61.4(13) . . . . ?
C37 C45 C46 C49 -119.8(11) . . . . ?
O5 C45 C46 C48 -53.4(13) . . . . ?
C37 C45 C46 C48 125.5(11) . . . . ?
O5 C45 C46 C47 -170.2(10) . . . . ?
C37 C45 C46 C47 8.7(15) . . . . ?
C7 C6 N1 C10 1.9(12) . . . . ?
C5 C6 N1 C10 -175.2(8) . . . . ?
C7 C6 N1 Y1 -168.8(6) . . . . ?
C5 C6 N1 Y1 14.1(9) . . . . ?
C9 C10 N1 C6 0.5(14) . . . . ?
C9 C10 N1 Y1 171.2(8) . . . . ?
C2 C1 N2 C5 0.9(11) . . . . ?
C2 C1 N2 Y1 -165.7(7) . . . . ?
C4 C5 N2 C1 -0.6(11) . . . . ?
C6 C5 N2 C1 176.7(7) . . . . ?
C4 C5 N2 Y1 166.0(6) . . . . ?
C6 C5 N2 Y1 -16.6(9) . . . . ?
C18 C11 O1 Y1 15.0(12) . . . . ?
C12 C11 O1 Y1 -162.6(5) . . . . ?
C18 C19 O2 Y1 -9.8(15) . . . . ?
C20 C19 O2 Y1 172.1(7) . . . . ?
C31 C32 O3 Y1 -3.3(14) . . . . ?
C33 C32 O3 Y1 176.3(7) . . . . ?
C31 C24 O4 Y1 -8.5(13) . . . . ?
C25 C24 O4 Y1 170.9(5) . . . . ?
C37 C45 O5 Y1 -20.8(14) . . . . ?
C46 C45 O5 Y1 158.1(7) . . . . ?
C37 C38 O6 Y1 28.3(11) . . . . ?
C39 C38 O6 Y1 -151.3(5) . . . . ?

_refine_diff_density_max         0.556
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.122



# start Validation Reply Form
_vrf_PLAT341_qyy18-1             
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.01681 Ang
RESPONSE: Crystal was measured at room temperature and due to
that reason thermal elipsoids are somewhat larger.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_qyy_1_pl
_database_code_depnum_ccdc_archive 'CCDC 2369984'
loop_
_audit_author_name
_audit_author_address
zhaopengzeng
;Ningxia University
China
;
_audit_update_record             
;
2024-07-11 deposited with the CCDC.	2024-09-27 downloaded from the CCDC.
;
_audit_creation_date             2024-07-11
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H53 Dy N2 O6'
_chemical_formula_sum            'C49 H53 Dy N2 O6'
_chemical_formula_weight         928.43
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      hexagonal
_space_group_IT_number           169
_space_group_name_H-M_alt        'P 61'
_space_group_name_Hall           'P 61'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z+1/6'
'-y, x-y, z+1/3'
'-x, -y, z+1/2'
'-x+y, -x, z+2/3'
'y, -x+y, z+5/6'

_cell_length_a                   12.3790(7)
_cell_length_b                   12.3790(7)
_cell_length_c                   51.501(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6834.7(9)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    9541
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      26.31
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.688
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6650
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0877 before and 0.0637 after correction.
The Ratio of minimum to maximum transmission is 0.8921.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2850
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       63
_diffrn_reflns_limit_l_min       -64
_diffrn_reflns_number            59205
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         1.900
_diffrn_ambient_temperature      300.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.954
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.972
_reflns_number_gt                8671
_reflns_number_total             9181
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details 
;
 Flack x determined using 3952 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.003(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     592
_refine_ls_number_reflns         9181
_refine_ls_number_restraints     175
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0207
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0175P)²+0.5903P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0435
_refine_ls_wR_factor_ref         0.0445
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C10, C11, C12, C13, C11A, C12A, C13A
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
 C23, C24, C25, C26, C24A, C25A, C26A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C10 \\sim C11 \\sim C12 \\sim C13 \\sim C11A \\sim C12A \\sim C13A: within 2A
with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
C23 \\sim C24 \\sim C25 \\sim C26 \\sim C24A \\sim C25A \\sim C26A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Same fragment restrains
{C9, C10, C11A, C12A, C13A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C9, C10, C11, C12, C13}
{C22, C23, C24A, C25A, C26A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C22, C23, C24, C25, C26}
5. Others
 Sof(C11A)=Sof(H11D)=Sof(H11E)=Sof(H11F)=Sof(C12A)=Sof(H12D)=Sof(H12E)=
 Sof(H12F)=Sof(C13A)=Sof(H13D)=Sof(H13E)=Sof(H13F)=1-FVAR(1)
 Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=FVAR(1)
 Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C25A)=Sof(H25D)=Sof(H25E)=
 Sof(H25F)=Sof(C26A)=Sof(H26D)=Sof(H26E)=Sof(H26F)=1-FVAR(2)
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=FVAR(2)
6.a Me refined with riding coordinates:
 C11(H11A,H11B,H11C), C24(H24A,H24B,H24C)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C15(H15), C16(H16), C17(H17),
 C18(H18), C19(H19), C21(H21), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32),
  C34(H34), C40(H40), C41(H41), C42(H42), C43(H43), C46(H46), C47(H47),
 C48(H48), C49(H49)
6.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C11A(H11D,H11E,H11F), C12A(H12D,
 H12E,H12F), C13A(H13D,H13E,H13F), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C),
 C24A(H24D,H24E,H24F), C25A(H25D,H25E,H25F), C26A(H26D,H26E,H26F), C37(H37A,
 H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy -1.12225(2) -0.22521(2) 0.59440(2) 0.03762(5) Uani 1 1 d . . . . .
O1 O -1.0335(2) -0.3422(3) 0.57988(5) 0.0458(6) Uani 1 1 d . . . . .
O2 O -1.2566(3) -0.4307(3) 0.60601(6) 0.0533(7) Uani 1 1 d . . . . .
O3 O -0.9666(3) -0.0944(3) 0.56570(5) 0.0473(6) Uani 1 1 d . . . . .
O4 O -1.0719(3) -0.0201(3) 0.60289(6) 0.0573(8) Uani 1 1 d . . . . .
O5 O -1.2272(3) -0.2996(3) 0.55564(5) 0.0457(6) Uani 1 1 d . . . . .
O6 O -1.3061(3) -0.2188(3) 0.59723(6) 0.0561(7) Uani 1 1 d . . . . .
N1 N -1.1590(3) -0.2265(3) 0.64340(7) 0.0491(8) Uani 1 1 d . . . . .
N2 N -0.9302(3) -0.1387(3) 0.62433(6) 0.0432(8) Uani 1 1 d . . . . .
C1 C -1.0105(5) -0.4821(4) 0.55269(8) 0.0521(11) Uani 1 1 d . . . . .
C2 C -0.8855(5) -0.4016(6) 0.55066(11) 0.0778(16) Uani 1 1 d . . . . .
H2 H -0.848043 -0.331074 0.561172 0.093 Uiso 1 1 calc R U . . .
C3 C -0.8128(6) -0.4235(7) 0.53299(13) 0.106(2) Uani 1 1 d . . . . .
H3 H -0.728008 -0.366682 0.531485 0.127 Uiso 1 1 calc R U . . .
C4 C -0.8666(8) -0.5285(8) 0.51792(13) 0.106(2) Uani 1 1 d . . . . .
H4 H -0.817470 -0.545356 0.506854 0.128 Uiso 1 1 calc R U . . .
C5 C -0.9915(8) -0.6082(6) 0.51911(13) 0.103(2) Uani 1 1 d . . . . .
H5 H -1.028820 -0.677868 0.508365 0.124 Uiso 1 1 calc R U . . .
C6 C -1.0628(6) -0.5849(5) 0.53640(11) 0.0848(17) Uani 1 1 d . . . . .
H6 H -1.148317 -0.639846 0.537127 0.102 Uiso 1 1 calc R U . . .
C7 C -1.0851(4) -0.4529(4) 0.57160(8) 0.0452(9) Uani 1 1 d . . . . .
C8 C -1.2035(4) -0.5481(4) 0.57859(9) 0.0543(11) Uani 1 1 d . . . . .
H8 H -1.232043 -0.626516 0.571297 0.065 Uiso 1 1 calc R U . . .
C9 C -1.2829(4) -0.5332(4) 0.59605(9) 0.0507(10) Uani 1 1 d D . . . .
C10 C -1.4090(5) -0.6457(5) 0.60373(11) 0.0718(14) Uani 1 1 d D U . . .
C11 C -1.5076(7) -0.6105(8) 0.5980(3) 0.136(4) Uani 0.818(12) 1 d D U P A 1
H11A H -1.509518 -0.597263 0.579667 0.204 Uiso 0.818(12) 1 calc R U P A 1
H11B H -1.587635 -0.676621 0.603506 0.204 Uiso 0.818(12) 1 calc R U P A 1
H11C H -1.488003 -0.535356 0.607150 0.204 Uiso 0.818(12) 1 calc R U P A 1
C12 C -1.4445(9) -0.7654(7) 0.5878(2) 0.108(3) Uani 0.818(12) 1 d D U P A 1
H12A H -1.435133 -0.745701 0.569606 0.163 Uiso 0.818(12) 1 calc R U P A 1
H12B H -1.529517 -0.827129 0.591351 0.163 Uiso 0.818(12) 1 calc R U P A 1
H12C H -1.390699 -0.797209 0.592562 0.163 Uiso 0.818(12) 1 calc R U P A 1
C13 C -1.4048(11) -0.6667(12) 0.63220(17) 0.147(6) Uani 0.818(12) 1 d D U P A 1
H13A H -1.345539 -0.693516 0.635511 0.220 Uiso 0.818(12) 1 calc R U P A 1
H13B H -1.485886 -0.729672 0.638002 0.220 Uiso 0.818(12) 1 calc R U P A 1
H13C H -1.380357 -0.590374 0.641378 0.220 Uiso 0.818(12) 1 calc R U P A 1
C11A C -1.483(3) -0.702(4) 0.5816(6) 0.114(12) Uani 0.182(12) 1 d D U P A 2
H11D H -1.507197 -0.646385 0.573943 0.171 Uiso 0.182(12) 1 calc R U P A 2
H11E H -1.556612 -0.778243 0.586491 0.171 Uiso 0.182(12) 1 calc R U P A 2
H11F H -1.436439 -0.720026 0.569153 0.171 Uiso 0.182(12) 1 calc R U P A 2
C12A C -1.372(3) -0.740(3) 0.6171(10) 0.114(12) Uani 0.182(12) 1 d D U P A 2
H12D H -1.349288 -0.780323 0.603959 0.170 Uiso 0.182(12) 1 calc R U P A 2
H12E H -1.441910 -0.802557 0.626792 0.170 Uiso 0.182(12) 1 calc R U P A 2
H12F H -1.302696 -0.694977 0.628658 0.170 Uiso 0.182(12) 1 calc R U P A 2
C13A C -1.471(4) -0.609(4) 0.6247(9) 0.122(14) Uani 0.182(12) 1 d D U P A 2
H13D H -1.409175 -0.554981 0.637011 0.183 Uiso 0.182(12) 1 calc R U P A 2
H13E H -1.533429 -0.682079 0.633311 0.183 Uiso 0.182(12) 1 calc R U P A 2
H13F H -1.508861 -0.565395 0.616858 0.183 Uiso 0.182(12) 1 calc R U P A 2
C14 C -0.7796(4) 0.0570(6) 0.54632(10) 0.0628(13) Uani 1 1 d . . . . .
C15 C -0.7052(5) 0.1796(6) 0.53727(11) 0.0872(18) Uani 1 1 d . . . . .
H15 H -0.723289 0.240784 0.542500 0.105 Uiso 1 1 calc R U . . .
C16 C -0.6075(7) 0.2107(9) 0.52104(14) 0.120(3) Uani 1 1 d . . . . .
H16 H -0.559766 0.292198 0.515070 0.144 Uiso 1 1 calc R U . . .
C17 C -0.5798(7) 0.1212(12) 0.51354(15) 0.130(4) Uani 1 1 d . . . . .
H17 H -0.512003 0.142597 0.502676 0.156 Uiso 1 1 calc R U . . .
C18 C -0.6502(7) 0.0015(9) 0.52181(13) 0.114(3) Uani 1 1 d . . . . .
H18 H -0.630365 -0.058479 0.516597 0.136 Uiso 1 1 calc R U . . .
C19 C -0.7527(6) -0.0320(7) 0.53818(11) 0.0826(17) Uani 1 1 d . . . . .
H19 H -0.802157 -0.114352 0.543464 0.099 Uiso 1 1 calc R U . . .
C20 C -0.8864(4) 0.0217(4) 0.56472(8) 0.0496(10) Uani 1 1 d . . . . .
C21 C -0.8907(5) 0.1122(4) 0.57972(10) 0.0618(12) Uani 1 1 d . . . . .
H21 H -0.827409 0.194407 0.577576 0.074 Uiso 1 1 calc R U . . .
C22 C -0.9848(4) 0.0878(4) 0.59803(9) 0.0559(11) Uani 1 1 d D . . . .
C23 C -0.9889(6) 0.1950(5) 0.61170(11) 0.0774(15) Uani 1 1 d D U . . .
C24 C -0.8773(19) 0.3178(15) 0.6075(5) 0.121(6) Uani 0.53(2) 1 d D U P B 1
H24A H -0.886455 0.380403 0.616632 0.182 Uiso 0.53(2) 1 calc R U P B 1
H24B H -0.805057 0.316534 0.613850 0.182 Uiso 0.53(2) 1 calc R U P B 1
H24C H -0.867656 0.336686 0.589277 0.182 Uiso 0.53(2) 1 calc R U P B 1
C25 C -1.1112(19) 0.191(2) 0.6005(4) 0.115(5) Uani 0.53(2) 1 d D U P B 1
H25A H -1.127623 0.247501 0.610197 0.173 Uiso 0.53(2) 1 calc R U P B 1
H25B H -1.180944 0.107822 0.602109 0.173 Uiso 0.53(2) 1 calc R U P B 1
H25C H -1.098685 0.214986 0.582579 0.173 Uiso 0.53(2) 1 calc R U P B 1
C26 C -1.062(3) 0.151(3) 0.6378(5) 0.113(7) Uani 0.53(2) 1 d D U P B 1
H26A H -1.040267 0.096536 0.646646 0.170 Uiso 0.53(2) 1 calc R U P B 1
H26B H -1.149955 0.108133 0.634391 0.170 Uiso 0.53(2) 1 calc R U P B 1
H26C H -1.040615 0.222749 0.648565 0.170 Uiso 0.53(2) 1 calc R U P B 1
C24A C -1.045(3) 0.247(2) 0.5936(4) 0.115(5) Uani 0.47(2) 1 d D U P B 2
H24D H -1.055168 0.309840 0.602403 0.172 Uiso 0.47(2) 1 calc R U P B 2
H24E H -1.125180 0.181396 0.587919 0.172 Uiso 0.47(2) 1 calc R U P B 2
H24F H -0.991557 0.283232 0.578863 0.172 Uiso 0.47(2) 1 calc R U P B 2
C25A C -1.018(3) 0.157(3) 0.6403(4) 0.102(7) Uani 0.47(2) 1 d D U P B 2
H25D H -0.946164 0.160550 0.648363 0.152 Uiso 0.47(2) 1 calc R U P B 2
H25E H -1.087252 0.073558 0.641406 0.152 Uiso 0.47(2) 1 calc R U P B 2
H25F H -1.038008 0.213134 0.649024 0.152 Uiso 0.47(2) 1 calc R U P B 2
C26A C -0.8528(18) 0.301(2) 0.6203(5) 0.109(6) Uani 0.47(2) 1 d D U P B 2
H26D H -0.805660 0.344215 0.605178 0.164 Uiso 0.47(2) 1 calc R U P B 2
H26E H -0.811489 0.262818 0.629036 0.164 Uiso 0.47(2) 1 calc R U P B 2
H26F H -0.859228 0.358113 0.631760 0.164 Uiso 0.47(2) 1 calc R U P B 2
C27 C -1.3657(4) -0.3900(4) 0.52077(7) 0.0446(9) Uani 1 1 d . . . . .
C28 C -1.3127(4) -0.4608(4) 0.51371(8) 0.0513(10) Uani 1 1 d . . . . .
H28 H -1.260143 -0.470035 0.525278 0.062 Uiso 1 1 calc R U . . .
C29 C -1.3366(5) -0.5182(5) 0.48971(8) 0.0599(12) Uani 1 1 d . . . . .
H29 H -1.301795 -0.567217 0.485320 0.072 Uiso 1 1 calc R U . . .
C30 C -1.4124(5) -0.5024(5) 0.47228(9) 0.0637(13) Uani 1 1 d . . . . .
H30 H -1.428029 -0.539993 0.456020 0.076 Uiso 1 1 calc R U . . .
C31 C -1.4644(5) -0.4317(5) 0.47889(9) 0.0682(14) Uani 1 1 d . . . . .
H31 H -1.514774 -0.420636 0.467064 0.082 Uiso 1 1 calc R U . . .
C32 C -1.4426(4) -0.3766(5) 0.50306(8) 0.0573(11) Uani 1 1 d . . . . .
H32 H -1.479857 -0.330016 0.507516 0.069 Uiso 1 1 calc R U . . .
C33 C -1.3335(4) -0.3270(4) 0.54665(8) 0.0451(9) Uani 1 1 d . . . . .
C34 C -1.4188(4) -0.3027(5) 0.55904(8) 0.0604(12) Uani 1 1 d . . . . .
H34 H -1.493612 -0.325458 0.550614 0.073 Uiso 1 1 calc R U . . .
C35 C -1.3987(4) -0.2458(5) 0.58356(9) 0.0555(11) Uani 1 1 d . . . . .
C36 C -1.4960(5) -0.2136(6) 0.59409(11) 0.0771(15) Uani 1 1 d . . . . .
C37 C -1.5200(8) -0.1361(8) 0.57474(15) 0.128(3) Uani 1 1 d . . . . .
H37A H -1.595456 -0.136696 0.579286 0.191 Uiso 1 1 calc R U . . .
H37B H -1.528194 -0.170553 0.557667 0.191 Uiso 1 1 calc R U . . .
H37C H -1.451455 -0.051936 0.574969 0.191 Uiso 1 1 calc R U . . .
C38 C -1.6181(6) -0.3346(9) 0.59831(19) 0.152(4) Uani 1 1 d . . . . .
H38A H -1.681725 -0.316112 0.603397 0.228 Uiso 1 1 calc R U . . .
H38B H -1.607334 -0.382293 0.611725 0.228 Uiso 1 1 calc R U . . .
H38C H -1.642376 -0.381926 0.582486 0.228 Uiso 1 1 calc R U . . .
C39 C -1.4542(7) -0.1481(9) 0.61972(14) 0.136(4) Uani 1 1 d . . . . .
H39A H -1.379652 -0.069040 0.617310 0.204 Uiso 1 1 calc R U . . .
H39B H -1.437618 -0.198241 0.631477 0.204 Uiso 1 1 calc R U . . .
H39C H -1.518562 -0.135066 0.626785 0.204 Uiso 1 1 calc R U . . .
C40 C -1.2752(5) -0.2812(5) 0.65276(9) 0.0639(13) Uani 1 1 d . . . . .
H40 H -1.340684 -0.328768 0.641458 0.077 Uiso 1 1 calc R U . . .
C41 C -1.3035(5) -0.2713(6) 0.67818(10) 0.0776(15) Uani 1 1 d . . . . .
H41 H -1.385536 -0.312908 0.684054 0.093 Uiso 1 1 calc R U . . .
C42 C -1.2060(5) -0.1973(6) 0.69471(10) 0.0777(16) Uani 1 1 d . . . . .
H42 H -1.221757 -0.185766 0.711846 0.093 Uiso 1 1 calc R U . . .
C43 C -1.0861(5) -0.1412(5) 0.68556(9) 0.0656(13) Uani 1 1 d . . . . .
H43 H -1.019738 -0.092498 0.696569 0.079 Uiso 1 1 calc R U . . .
C44 C -1.0640(4) -0.1574(4) 0.65981(7) 0.0456(9) Uani 1 1 d . . . . .
C45 C -0.9376(4) -0.1080(4) 0.64912(8) 0.0459(9) Uani 1 1 d . . . . .
C46 C -0.8304(5) -0.0376(5) 0.66410(10) 0.0628(13) Uani 1 1 d . . . . .
H46 H -0.836962 -0.017521 0.681208 0.075 Uiso 1 1 calc R U . . .
C47 C -0.7161(5) 0.0011(5) 0.65330(11) 0.0723(15) Uani 1 1 d . . . . .
H47 H -0.643928 0.049463 0.662866 0.087 Uiso 1 1 calc R U . . .
C48 C -0.7084(4) -0.0318(4) 0.62831(11) 0.0639(13) Uani 1 1 d . . . . .
H48 H -0.631396 -0.008120 0.620811 0.077 Uiso 1 1 calc R U . . .
C49 C -0.8165(4) -0.1004(4) 0.61455(9) 0.0531(10) Uani 1 1 d . . . . .
H49 H -0.810513 -0.121487 0.597491 0.064 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O1 2.335(3) . ?
Dy1 O2 2.316(3) . ?
Dy1 O3 2.324(3) . ?
Dy1 O4 2.333(3) . ?
Dy1 O5 2.307(3) . ?
Dy1 O6 2.321(3) . ?
Dy1 N1 2.563(3) . ?
Dy1 N2 2.575(3) . ?
O1 C7 1.262(5) . ?
O2 C9 1.251(5) . ?
O3 C20 1.276(5) . ?
O4 C22 1.252(5) . ?
O5 C33 1.272(5) . ?
O6 C35 1.241(5) . ?
N1 C40 1.336(6) . ?
N1 C44 1.350(5) . ?
N2 C45 1.348(5) . ?
N2 C49 1.339(6) . ?
C1 C2 1.362(7) . ?
C1 C6 1.385(7) . ?
C1 C7 1.505(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.399(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.367(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.358(10) . ?
C5 H5 0.9300 . ?
C5 C6 1.382(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.393(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.411(6) . ?
C9 C10 1.536(6) . ?
C10 C11 1.516(10) . ?
C10 C12 1.552(10) . ?
C10 C13 1.495(10) . ?
C10 C11A 1.41(2) . ?
C10 C12A 1.61(2) . ?
C10 C13A 1.52(2) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C11A H11D 0.9600 . ?
C11A H11E 0.9600 . ?
C11A H11F 0.9600 . ?
C12A H12D 0.9600 . ?
C12A H12E 0.9600 . ?
C12A H12F 0.9600 . ?
C13A H13D 0.9600 . ?
C13A H13E 0.9600 . ?
C13A H13F 0.9600 . ?
C14 C15 1.404(8) . ?
C14 C19 1.366(9) . ?
C14 C20 1.503(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.358(10) . ?
C16 H16 0.9300 . ?
C16 C17 1.370(12) . ?
C17 H17 0.9300 . ?
C17 C18 1.359(13) . ?
C18 H18 0.9300 . ?
C18 C19 1.403(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.383(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.409(7) . ?
C22 C23 1.525(6) . ?
C23 C24 1.472(17) . ?
C23 C25 1.597(17) . ?
C23 C26 1.56(2) . ?
C23 C24A 1.489(17) . ?
C23 C25A 1.53(2) . ?
C23 C26A 1.594(18) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C24A H24D 0.9600 . ?
C24A H24E 0.9600 . ?
C24A H24F 0.9600 . ?
C25A H25D 0.9600 . ?
C25A H25E 0.9600 . ?
C25A H25F 0.9600 . ?
C26A H26D 0.9600 . ?
C26A H26E 0.9600 . ?
C26A H26F 0.9600 . ?
C27 C28 1.381(6) . ?
C27 C32 1.387(6) . ?
C27 C33 1.494(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.382(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.382(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.363(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.379(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.388(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.406(6) . ?
C35 C36 1.544(6) . ?
C36 C37 1.512(9) . ?
C36 C38 1.521(10) . ?
C36 C39 1.499(8) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40 0.9300 . ?
C40 C41 1.377(6) . ?
C41 H41 0.9300 . ?
C41 C42 1.384(8) . ?
C42 H42 0.9300 . ?
C42 C43 1.370(7) . ?
C43 H43 0.9300 . ?
C43 C44 1.389(6) . ?
C44 C45 1.473(6) . ?
C45 C46 1.400(6) . ?
C46 H46 0.9300 . ?
C46 C47 1.365(7) . ?
C47 H47 0.9300 . ?
C47 C48 1.367(8) . ?
C48 H48 0.9300 . ?
C48 C49 1.370(6) . ?
C49 H49 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 N1 116.64(11) . . ?
O1 Dy1 N2 80.02(10) . . ?
O2 Dy1 O1 72.77(10) . . ?
O2 Dy1 O3 145.03(10) . . ?
O2 Dy1 O4 143.26(11) . . ?
O2 Dy1 O6 80.99(11) . . ?
O2 Dy1 N1 73.21(11) . . ?
O2 Dy1 N2 108.00(10) . . ?
O3 Dy1 O1 75.23(10) . . ?
O3 Dy1 O4 71.55(10) . . ?
O3 Dy1 N1 135.53(11) . . ?
O3 Dy1 N2 79.60(10) . . ?
O4 Dy1 O1 141.46(10) . . ?
O4 Dy1 N1 76.85(11) . . ?
O4 Dy1 N2 75.31(10) . . ?
O5 Dy1 O1 79.70(9) . . ?
O5 Dy1 O2 80.40(10) . . ?
O5 Dy1 O3 80.38(10) . . ?
O5 Dy1 O4 112.77(11) . . ?
O5 Dy1 O6 72.67(10) . . ?
O5 Dy1 N1 141.86(11) . . ?
O5 Dy1 N2 154.48(10) . . ?
O6 Dy1 O1 144.56(10) . . ?
O6 Dy1 O3 120.12(11) . . ?
O6 Dy1 O4 71.58(11) . . ?
O6 Dy1 N1 76.36(11) . . ?
O6 Dy1 N2 131.71(10) . . ?
N1 Dy1 N2 62.44(11) . . ?
C7 O1 Dy1 129.9(3) . . ?
C9 O2 Dy1 133.4(3) . . ?
C20 O3 Dy1 135.8(3) . . ?
C22 O4 Dy1 137.9(3) . . ?
C33 O5 Dy1 136.3(3) . . ?
C35 O6 Dy1 138.1(3) . . ?
C40 N1 Dy1 120.1(3) . . ?
C40 N1 C44 118.1(4) . . ?
C44 N1 Dy1 121.1(3) . . ?
C45 N2 Dy1 120.3(3) . . ?
C49 N2 Dy1 120.7(3) . . ?
C49 N2 C45 117.7(4) . . ?
C2 C1 C6 117.6(5) . . ?
C2 C1 C7 118.9(4) . . ?
C6 C1 C7 123.5(5) . . ?
C1 C2 H2 119.5 . . ?
C1 C2 C3 120.9(5) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0(7) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.1(6) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.4(6) . . ?
C6 C5 H5 120.3 . . ?
C1 C6 H6 119.0 . . ?
C5 C6 C1 121.9(6) . . ?
C5 C6 H6 119.0 . . ?
O1 C7 C1 116.2(4) . . ?
O1 C7 C8 125.4(4) . . ?
C8 C7 C1 118.4(4) . . ?
C7 C8 H8 117.9 . . ?
C7 C8 C9 124.1(4) . . ?
C9 C8 H8 117.9 . . ?
O2 C9 C8 123.3(4) . . ?
O2 C9 C10 116.4(4) . . ?
C8 C9 C10 120.2(4) . . ?
C9 C10 C12 113.8(5) . . ?
C9 C10 C12A 103.9(11) . . ?
C11 C10 C9 106.7(5) . . ?
C11 C10 C12 106.7(7) . . ?
C13 C10 C9 107.6(5) . . ?
C13 C10 C11 110.1(9) . . ?
C13 C10 C12 111.8(8) . . ?
C11A C10 C9 110.8(17) . . ?
C11A C10 C12A 110(2) . . ?
C11A C10 C13A 115(2) . . ?
C13A C10 C9 110.2(14) . . ?
C13A C10 C12A 107(2) . . ?
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 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C11A H11D 109.5 . . ?
C10 C11A H11E 109.5 . . ?
C10 C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C10 C12A H12D 109.5 . . ?
C10 C12A H12E 109.5 . . ?
C10 C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C10 C13A H13D 109.5 . . ?
C10 C13A H13E 109.5 . . ?
C10 C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C15 C14 C20 121.9(6) . . ?
C19 C14 C15 118.5(6) . . ?
C19 C14 C20 119.5(5) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 C14 121.3(8) . . ?
C16 C15 H15 119.3 . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.5(8) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.7(7) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.2(8) . . ?
C19 C18 H18 119.9 . . ?
C14 C19 C18 119.7(7) . . ?
C14 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
O3 C20 C14 115.3(4) . . ?
O3 C20 C21 124.5(4) . . ?
C21 C20 C14 120.1(5) . . ?
C20 C21 H21 117.9 . . ?
C20 C21 C22 124.2(4) . . ?
C22 C21 H21 117.9 . . ?
O4 C22 C21 122.8(4) . . ?
O4 C22 C23 116.7(5) . . ?
C21 C22 C23 120.4(4) . . ?
C22 C23 C25 104.5(8) . . ?
C22 C23 C26 111.3(14) . . ?
C22 C23 C25A 106.3(14) . . ?
C22 C23 C26A 111.1(10) . . ?
C24 C23 C22 114.1(9) . . ?
C24 C23 C25 111.4(11) . . ?
C24 C23 C26 124.5(17) . . ?
C26 C23 C25 85.6(16) . . ?
C24A C23 C22 108.3(9) . . ?
C24A C23 C25A 130.2(19) . . ?
C24A C23 C26A 110.5(12) . . ?
C25A C23 C26A 88.5(16) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C24A H24D 109.5 . . ?
C23 C24A H24E 109.5 . . ?
C23 C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C23 C25A H25D 109.5 . . ?
C23 C25A H25E 109.5 . . ?
C23 C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C23 C26A H26D 109.5 . . ?
C23 C26A H26E 109.5 . . ?
C23 C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C28 C27 C32 118.4(4) . . ?
C28 C27 C33 118.7(4) . . ?
C32 C27 C33 122.9(4) . . ?
C27 C28 H28 119.5 . . ?
C27 C28 C29 121.0(4) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C30 119.6(5) . . ?
C30 C29 H29 120.2 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0(4) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.3(5) . . ?
C32 C31 H31 119.8 . . ?
C27 C32 H32 119.7 . . ?
C31 C32 C27 120.7(5) . . ?
C31 C32 H32 119.7 . . ?
O5 C33 C27 115.7(4) . . ?
O5 C33 C34 124.9(4) . . ?
C34 C33 C27 119.4(4) . . ?
C33 C34 H34 118.0 . . ?
C33 C34 C35 123.9(4) . . ?
C35 C34 H34 118.0 . . ?
O6 C35 C34 123.5(4) . . ?
O6 C35 C36 117.8(4) . . ?
C34 C35 C36 118.7(4) . . ?
C37 C36 C35 111.0(5) . . ?
C37 C36 C38 107.8(6) . . ?
C38 C36 C35 108.3(5) . . ?
C39 C36 C35 110.3(4) . . ?
C39 C36 C37 111.2(6) . . ?
C39 C36 C38 108.1(6) . . ?
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 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N1 C40 H40 118.1 . . ?
N1 C40 C41 123.7(5) . . ?
C41 C40 H40 118.1 . . ?
C40 C41 H41 121.1 . . ?
C40 C41 C42 117.9(5) . . ?
C42 C41 H41 121.1 . . ?
C41 C42 H42 120.4 . . ?
C43 C42 C41 119.3(5) . . ?
C43 C42 H42 120.4 . . ?
C42 C43 H43 120.1 . . ?
C42 C43 C44 119.8(5) . . ?
C44 C43 H43 120.1 . . ?
N1 C44 C43 121.1(4) . . ?
N1 C44 C45 115.9(4) . . ?
C43 C44 C45 122.8(4) . . ?
N2 C45 C44 116.4(4) . . ?
N2 C45 C46 121.3(4) . . ?
C46 C45 C44 122.2(4) . . ?
C45 C46 H46 120.4 . . ?
C47 C46 C45 119.2(5) . . ?
C47 C46 H46 120.4 . . ?
C46 C47 H47 120.2 . . ?
C46 C47 C48 119.6(5) . . ?
C48 C47 H47 120.2 . . ?
C47 C48 H48 120.7 . . ?
C47 C48 C49 118.7(5) . . ?
C49 C48 H48 120.7 . . ?
N2 C49 C48 123.6(4) . . ?
N2 C49 H49 118.2 . . ?
C48 C49 H49 118.2 . . ?

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
Dy1 O1 C7 C1 152.1(3) . . . . ?
Dy1 O1 C7 C8 -28.1(6) . . . . ?
Dy1 O2 C9 C8 21.9(7) . . . . ?
Dy1 O2 C9 C10 -158.0(3) . . . . ?
Dy1 O3 C20 C14 162.0(3) . . . . ?
Dy1 O3 C20 C21 -15.9(6) . . . . ?
Dy1 O4 C22 C21 12.2(7) . . . . ?
Dy1 O4 C22 C23 -171.7(3) . . . . ?
Dy1 O5 C33 C27 -171.7(3) . . . . ?
Dy1 O5 C33 C34 8.2(7) . . . . ?
Dy1 O6 C35 C34 3.8(8) . . . . ?
Dy1 O6 C35 C36 -175.6(4) . . . . ?
Dy1 N1 C40 C41 -170.5(4) . . . . ?
Dy1 N1 C44 C43 169.0(3) . . . . ?
Dy1 N1 C44 C45 -14.7(5) . . . . ?
Dy1 N2 C45 C44 16.2(5) . . . . ?
Dy1 N2 C45 C46 -166.6(3) . . . . ?
Dy1 N2 C49 C48 166.8(3) . . . . ?
O1 C7 C8 C9 0.3(7) . . . . ?
O2 C9 C10 C11 54.2(8) . . . . ?
O2 C9 C10 C12 171.6(6) . . . . ?
O2 C9 C10 C13 -64.0(9) . . . . ?
O2 C9 C10 C11A 122(2) . . . . ?
O2 C9 C10 C12A -120(2) . . . . ?
O2 C9 C10 C13A -6(3) . . . . ?
O3 C20 C21 C22 -0.2(7) . . . . ?
O4 C22 C23 C24 173.6(14) . . . . ?
O4 C22 C23 C25 -64.6(11) . . . . ?
O4 C22 C23 C26 26.3(14) . . . . ?
O4 C22 C23 C24A -97.1(14) . . . . ?
O4 C22 C23 C25A 46.5(14) . . . . ?
O4 C22 C23 C26A 141.4(11) . . . . ?
O5 C33 C34 C35 -1.0(8) . . . . ?
O6 C35 C36 C37 125.9(6) . . . . ?
O6 C35 C36 C38 -115.9(6) . . . . ?
O6 C35 C36 C39 2.2(8) . . . . ?
N1 C40 C41 C42 2.0(9) . . . . ?
N1 C44 C45 N2 -1.1(5) . . . . ?
N1 C44 C45 C46 -178.2(4) . . . . ?
N2 C45 C46 C47 0.4(7) . . . . ?
C1 C2 C3 C4 -1.7(11) . . . . ?
C1 C7 C8 C9 -179.9(4) . . . . ?
C2 C1 C6 C5 1.7(9) . . . . ?
C2 C1 C7 O1 16.2(6) . . . . ?
C2 C1 C7 C8 -163.6(5) . . . . ?
C2 C3 C4 C5 3.5(12) . . . . ?
C3 C4 C5 C6 -2.7(12) . . . . ?
C4 C5 C6 C1 0.0(11) . . . . ?
C6 C1 C2 C3 -0.9(9) . . . . ?
C6 C1 C7 O1 -161.4(5) . . . . ?
C6 C1 C7 C8 18.8(7) . . . . ?
C7 C1 C2 C3 -178.7(6) . . . . ?
C7 C1 C6 C5 179.4(6) . . . . ?
C7 C8 C9 O2 3.6(7) . . . . ?
C7 C8 C9 C10 -176.6(4) . . . . ?
C8 C9 C10 C11 -125.6(7) . . . . ?
C8 C9 C10 C12 -8.2(8) . . . . ?
C8 C9 C10 C13 116.2(9) . . . . ?
C8 C9 C10 C11A -57(2) . . . . ?
C8 C9 C10 C12A 60(2) . . . . ?
C8 C9 C10 C13A 174(3) . . . . ?
C14 C15 C16 C17 -0.7(11) . . . . ?
C14 C20 C21 C22 -178.0(4) . . . . ?
C15 C14 C19 C18 2.0(9) . . . . ?
C15 C14 C20 O3 161.0(4) . . . . ?
C15 C14 C20 C21 -21.0(7) . . . . ?
C15 C16 C17 C18 1.1(13) . . . . ?
C16 C17 C18 C19 0.1(12) . . . . ?
C17 C18 C19 C14 -1.7(10) . . . . ?
C19 C14 C15 C16 -0.8(9) . . . . ?
C19 C14 C20 O3 -19.5(6) . . . . ?
C19 C14 C20 C21 158.5(5) . . . . ?
C20 C14 C15 C16 178.7(6) . . . . ?
C20 C14 C19 C18 -177.5(5) . . . . ?
C20 C21 C22 O4 2.2(8) . . . . ?
C20 C21 C22 C23 -173.8(5) . . . . ?
C21 C22 C23 C24 -10.2(14) . . . . ?
C21 C22 C23 C25 111.7(11) . . . . ?
C21 C22 C23 C26 -157.5(13) . . . . ?
C21 C22 C23 C24A 79.1(14) . . . . ?
C21 C22 C23 C25A -137.2(13) . . . . ?
C21 C22 C23 C26A -42.4(12) . . . . ?
C27 C28 C29 C30 1.4(7) . . . . ?
C27 C33 C34 C35 178.9(5) . . . . ?
C28 C27 C32 C31 -0.7(7) . . . . ?
C28 C27 C33 O5 27.7(6) . . . . ?
C28 C27 C33 C34 -152.3(4) . . . . ?
C28 C29 C30 C31 -0.8(7) . . . . ?
C29 C30 C31 C32 -0.6(8) . . . . ?
C30 C31 C32 C27 1.3(8) . . . . ?
C32 C27 C28 C29 -0.7(6) . . . . ?
C32 C27 C33 O5 -149.7(4) . . . . ?
C32 C27 C33 C34 30.4(6) . . . . ?
C33 C27 C28 C29 -178.2(4) . . . . ?
C33 C27 C32 C31 176.7(4) . . . . ?
C33 C34 C35 O6 -4.7(9) . . . . ?
C33 C34 C35 C36 174.7(5) . . . . ?
C34 C35 C36 C37 -53.5(7) . . . . ?
C34 C35 C36 C38 64.7(7) . . . . ?
C34 C35 C36 C39 -177.1(6) . . . . ?
C40 N1 C44 C43 -1.3(6) . . . . ?
C40 N1 C44 C45 175.0(4) . . . . ?
C40 C41 C42 C43 -2.4(9) . . . . ?
C41 C42 C43 C44 1.1(9) . . . . ?
C42 C43 C44 N1 0.8(8) . . . . ?
C42 C43 C44 C45 -175.3(5) . . . . ?
C43 C44 C45 N2 175.1(4) . . . . ?
C43 C44 C45 C46 -2.0(7) . . . . ?
C44 N1 C40 C41 -0.1(8) . . . . ?
C44 C45 C46 C47 177.4(5) . . . . ?
C45 N2 C49 C48 -0.3(6) . . . . ?
C45 C46 C47 C48 -1.5(8) . . . . ?
C46 C47 C48 C49 1.7(8) . . . . ?
C47 C48 C49 N2 -0.9(7) . . . . ?
C49 N2 C45 C44 -176.7(4) . . . . ?
C49 N2 C45 C46 0.5(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
