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

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

data_Dy2
_database_code_depnum_ccdc_archive 'CCDC 1978650'
loop_
_audit_author_name
_audit_author_address
'Siguo Wu'
;School of Chemistry, Sun Yat Sen University
China
;
_audit_update_record             
;
2020-01-18 deposited with the CCDC.	2020-02-25 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT420_Dy2                 
;
PROBLEM: No Acceptor for O7--H7A and O7--H7B.
RESPONSE: The water molecules are encapsulated in void without hydrogen bond.
;
# end Validation Reply Form

_audit_creation_date             2020-01-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C122 H82 Dy2 N4 O12, 2(C H2 Cl2), 2(H2 O)'
_chemical_formula_sum            'C124 H90 Cl4 Dy2 N4 O14'
_chemical_formula_weight         2326.79
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   12.3641(7)
_cell_length_b                   13.1540(8)
_cell_length_c                   16.3210(11)
_cell_angle_alpha                94.343(2)
_cell_angle_beta                 100.650(2)
_cell_angle_gamma                98.303(2)
_cell_volume                     2567.0(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7040
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.395
_cell_measurement_theta_min      2.554
_shelx_estimated_absorpt_T_max   0.892
_shelx_estimated_absorpt_T_min   0.735
_exptl_absorpt_coefficient_mu    1.618
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0963 before and 0.0654 after correction. The Ratio of minimum to maximum transmission is 0.7595. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1174
_exptl_crystal_size_max          0.203
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.072
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0833
_diffrn_reflns_av_unetI/netI     0.1131
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29360
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.595
_diffrn_reflns_theta_min         1.912
_diffrn_ambient_temperature      119.88
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8712
_reflns_number_total             11624
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.096
_refine_diff_density_min         -1.755
_refine_diff_density_rms         0.166
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     671
_refine_ls_number_reflns         11624
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0586
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0586P)²+6.5201P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1432
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2.a Riding coordinates:
 O7(H7A,H7B)
2.b Secondary CH2 refined with riding coordinates:
 C62(H62A,H62B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6A), C7(H7), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C26(H26), C27(H27),
  C28(H28), C29(H29), C32(H32), C33(H33), C37(H37), C38(H38), C39(H39),
 C40(H40), C42(H42), C44(H44), C45(H45), C46(H46), C47(H47), C49(H49), C51(H51),
  C53(H53), C54(H54), C55(H55), C57(H57), C58(H58), C59(H59)
2.d Idealised Me refined as rotating group:
 C61(H61A,H61B,H61C)
;
_atom_sites_solution_hydrogens   mixed
_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
Dy1 Dy 0.43818(2) 0.45359(2) 0.36307(2) 0.01751(9) Uani 1 1 d . . . . .
O1 O 0.5362(3) 0.6147(3) 0.3812(2) 0.0189(8) Uani 1 1 d . . . . .
O2 O 0.3398(3) 0.5001(3) 0.2332(2) 0.0251(9) Uani 1 1 d . . . . .
O3 O 0.2534(3) 0.3750(3) 0.2906(2) 0.0246(9) Uani 1 1 d . . . . .
O4 O 0.5797(3) 0.4264(3) 0.4645(2) 0.0238(9) Uani 1 1 d . . . . .
O5 O 0.6893(3) 0.4464(3) 0.5894(2) 0.0256(9) Uani 1 1 d . . . . .
O6 O 0.3638(3) 0.3409(3) 0.4569(3) 0.0228(9) Uani 1 1 d . . . . .
H6 H 0.401(6) 0.351(5) 0.511(4) 0.034 Uiso 1 1 d R . . . .
N1 N 0.4549(4) 0.2802(4) 0.2947(3) 0.0234(11) Uani 1 1 d . . . . .
N2 N 0.5871(4) 0.4556(3) 0.2749(3) 0.0177(10) Uani 1 1 d . . . . .
C1 C 0.2532(5) 0.4375(5) 0.2363(3) 0.0245(13) Uani 1 1 d . . . . .
C2 C 0.1470(5) 0.4382(5) 0.1758(3) 0.0235(13) Uani 1 1 d . . . . .
C3 C 0.0848(5) 0.5184(5) 0.1840(4) 0.0258(13) Uani 1 1 d . . . . .
C4 C 0.1235(6) 0.6043(5) 0.2467(4) 0.0323(15) Uani 1 1 d . . . . .
H4 H 0.194274 0.609661 0.282719 0.039 Uiso 1 1 calc R . . . .
C5 C 0.0586(6) 0.6789(5) 0.2549(5) 0.0411(17) Uani 1 1 d . . . . .
H5 H 0.084569 0.735223 0.297275 0.049 Uiso 1 1 calc R . . . .
C6 C -0.0457(6) 0.6738(5) 0.2017(5) 0.0416(17) Uani 1 1 d . . . . .
H6A H -0.089137 0.726883 0.207750 0.050 Uiso 1 1 calc R . . . .
C7 C -0.0840(6) 0.5939(6) 0.1423(5) 0.0388(17) Uani 1 1 d . . . . .
H7 H -0.155010 0.590870 0.107184 0.047 Uiso 1 1 calc R . . . .
C8 C -0.0207(5) 0.5136(5) 0.1307(4) 0.0282(13) Uani 1 1 d . . . . .
C9 C -0.0591(5) 0.4309(5) 0.0683(4) 0.0319(14) Uani 1 1 d . . . . .
H9 H -0.129276 0.428348 0.032027 0.038 Uiso 1 1 calc R . . . .
C10 C 0.0023(5) 0.3526(5) 0.0577(4) 0.0288(14) Uani 1 1 d . . . . .
C11 C -0.0344(6) 0.2698(5) -0.0087(4) 0.0365(16) Uani 1 1 d . . . . .
H11 H -0.102926 0.267751 -0.046940 0.044 Uiso 1 1 calc R . . . .
C12 C 0.0281(6) 0.1951(5) -0.0170(4) 0.0385(17) Uani 1 1 d . . . . .
H12 H 0.003005 0.141245 -0.061627 0.046 Uiso 1 1 calc R . . . .
C13 C 0.1287(6) 0.1950(5) 0.0384(4) 0.0388(17) Uani 1 1 d . . . . .
H13 H 0.170673 0.141035 0.031220 0.047 Uiso 1 1 calc R . . . .
C14 C 0.1674(6) 0.2716(5) 0.1026(4) 0.0311(14) Uani 1 1 d . . . . .
H14 H 0.235408 0.270106 0.140280 0.037 Uiso 1 1 calc R . . . .
C15 C 0.1062(5) 0.3543(5) 0.1135(3) 0.0256(13) Uani 1 1 d . . . . .
C16 C 0.6618(5) 0.4067(4) 0.5149(4) 0.0210(12) Uani 1 1 d . . . . .
C17 C 0.7298(5) 0.3300(5) 0.4844(3) 0.0216(12) Uani 1 1 d . . . . .
C18 C 0.7072(5) 0.2272(5) 0.5015(3) 0.0225(12) Uani 1 1 d . . . . .
C19 C 0.6279(5) 0.1929(5) 0.5502(4) 0.0267(13) Uani 1 1 d . . . . .
H19 H 0.589244 0.241396 0.573795 0.032 Uiso 1 1 calc R . . . .
C20 C 0.6062(6) 0.0917(5) 0.5639(4) 0.0345(15) Uani 1 1 d . . . . .
H20 H 0.552048 0.070781 0.596303 0.041 Uiso 1 1 calc R . . . .
C21 C 0.6624(5) 0.0183(5) 0.5310(4) 0.0350(16) Uani 1 1 d . . . . .
H21 H 0.645708 -0.052127 0.540551 0.042 Uiso 1 1 calc R . . . .
C22 C 0.7407(5) 0.0477(5) 0.4855(4) 0.0301(14) Uani 1 1 d . . . . .
H22 H 0.778876 -0.002801 0.464107 0.036 Uiso 1 1 calc R . . . .
C23 C 0.7672(5) 0.1518(5) 0.4691(3) 0.0245(13) Uani 1 1 d . . . . .
C24 C 0.8491(5) 0.1842(5) 0.4253(4) 0.0328(15) Uani 1 1 d . . . . .
H24 H 0.888634 0.134642 0.404263 0.039 Uiso 1 1 calc R . . . .
C25 C 0.8761(5) 0.2874(6) 0.4110(4) 0.0315(15) Uani 1 1 d . . . . .
C26 C 0.9641(6) 0.3214(6) 0.3698(4) 0.0421(18) Uani 1 1 d . . . . .
H26 H 1.005482 0.272721 0.349807 0.050 Uiso 1 1 calc R . . . .
C27 C 0.9899(6) 0.4219(7) 0.3585(5) 0.048(2) Uani 1 1 d . . . . .
H27 H 1.050576 0.443498 0.332159 0.057 Uiso 1 1 calc R . . . .
C28 C 0.9270(6) 0.4960(7) 0.3856(4) 0.0459(19) Uani 1 1 d . . . . .
H28 H 0.945533 0.566493 0.376916 0.055 Uiso 1 1 calc R . . . .
C29 C 0.8405(5) 0.4661(5) 0.4240(4) 0.0339(15) Uani 1 1 d . . . . .
H29 H 0.797998 0.515763 0.440742 0.041 Uiso 1 1 calc R . . . .
C30 C 0.8129(5) 0.3617(5) 0.4394(3) 0.0250(13) Uani 1 1 d . . . . .
C31 C 0.5849(4) 0.6774(4) 0.3350(3) 0.0172(11) Uani 1 1 d . . . . .
C32 C 0.6046(5) 0.7849(4) 0.3574(3) 0.0200(12) Uani 1 1 d . . . . .
H32 H 0.580761 0.811494 0.405615 0.024 Uiso 1 1 calc R . . . .
C33 C 0.6570(5) 0.8519(4) 0.3118(3) 0.0212(12) Uani 1 1 d . . . . .
H33 H 0.667862 0.923916 0.329045 0.025 Uiso 1 1 calc R . . . .
C34 C 0.6954(5) 0.8181(4) 0.2402(3) 0.0191(11) Uani 1 1 d . . . . .
C35 C 0.7631(5) 0.8936(4) 0.1988(3) 0.0201(12) Uani 1 1 d . . . . .
C36 C 0.7234(5) 0.9204(4) 0.1195(3) 0.0217(12) Uani 1 1 d . . . . .
C37 C 0.6183(5) 0.8733(5) 0.0703(4) 0.0287(14) Uani 1 1 d . . . . .
H37 H 0.574181 0.819787 0.091148 0.034 Uiso 1 1 calc R . . . .
C38 C 0.5796(6) 0.9041(6) -0.0070(4) 0.0366(16) Uani 1 1 d . . . . .
H38 H 0.509733 0.871188 -0.039374 0.044 Uiso 1 1 calc R . . . .
C39 C 0.6431(6) 0.9838(6) -0.0380(4) 0.0405(17) Uani 1 1 d . . . . .
H39 H 0.615416 1.004762 -0.091226 0.049 Uiso 1 1 calc R . . . .
C40 C 0.7414(6) 1.0307(5) 0.0058(4) 0.0340(15) Uani 1 1 d . . . . .
H40 H 0.781867 1.085497 -0.016337 0.041 Uiso 1 1 calc R . . . .
C41 C 0.7877(5) 1.0007(4) 0.0854(4) 0.0252(13) Uani 1 1 d . . . . .
C42 C 0.8907(5) 1.0492(5) 0.1317(4) 0.0268(13) Uani 1 1 d . . . . .
H42 H 0.932384 1.103054 0.109352 0.032 Uiso 1 1 calc R . . . .
C43 C 0.9338(5) 1.0208(5) 0.2094(4) 0.0261(13) Uani 1 1 d . . . . .
C44 C 1.0415(6) 1.0679(5) 0.2554(4) 0.0374(16) Uani 1 1 d . . . . .
H44 H 1.084094 1.121094 0.233143 0.045 Uiso 1 1 calc R . . . .
C45 C 1.0831(6) 1.0375(6) 0.3300(4) 0.0397(17) Uani 1 1 d . . . . .
H45 H 1.154631 1.069717 0.360008 0.048 Uiso 1 1 calc R . . . .
C46 C 1.0209(6) 0.9575(5) 0.3645(4) 0.0366(16) Uani 1 1 d . . . . .
H46 H 1.052173 0.935545 0.416565 0.044 Uiso 1 1 calc R . . . .
C47 C 0.9183(5) 0.9127(5) 0.3240(4) 0.0252(13) Uani 1 1 d . . . . .
H47 H 0.877329 0.860947 0.348776 0.030 Uiso 1 1 calc R . . . .
C48 C 0.8695(5) 0.9414(4) 0.2443(3) 0.0209(12) Uani 1 1 d . . . . .
C49 C 0.6765(5) 0.7130(4) 0.2171(3) 0.0186(11) Uani 1 1 d . . . . .
H49 H 0.700505 0.687915 0.168438 0.022 Uiso 1 1 calc R . . . .
C50 C 0.6226(4) 0.6406(4) 0.2631(3) 0.0176(11) Uani 1 1 d . . . . .
C51 C 0.6249(5) 0.5339(4) 0.2395(3) 0.0219(12) Uani 1 1 d . . . . .
H51 H 0.657726 0.519247 0.192584 0.026 Uiso 1 1 calc R . . . .
C52 C 0.6182(5) 0.3596(4) 0.2513(3) 0.0225(12) Uani 1 1 d . . . . .
C53 C 0.7144(5) 0.3505(5) 0.2217(4) 0.0286(14) Uani 1 1 d . . . . .
H53 H 0.763803 0.410783 0.216017 0.034 Uiso 1 1 calc R . . . .
C54 C 0.7398(6) 0.2523(5) 0.1998(4) 0.0366(16) Uani 1 1 d . . . . .
H54 H 0.804730 0.246782 0.177626 0.044 Uiso 1 1 calc R . . . .
C55 C 0.6721(6) 0.1659(5) 0.2103(4) 0.0333(15) Uani 1 1 d . . . . .
H55 H 0.690700 0.100214 0.195543 0.040 Uiso 1 1 calc R . . . .
C56 C 0.5762(5) 0.1710(4) 0.2420(3) 0.0256(13) Uani 1 1 d . . . . .
C57 C 0.5010(6) 0.0840(5) 0.2526(4) 0.0319(15) Uani 1 1 d . . . . .
H57 H 0.516207 0.016637 0.239077 0.038 Uiso 1 1 calc R . . . .
C58 C 0.4066(6) 0.0954(5) 0.2819(4) 0.0327(15) Uani 1 1 d . . . . .
H58 H 0.355344 0.036866 0.288432 0.039 Uiso 1 1 calc R . . . .
C59 C 0.3872(6) 0.1957(5) 0.3023(4) 0.0321(15) Uani 1 1 d . . . . .
H59 H 0.321459 0.203369 0.322838 0.039 Uiso 1 1 calc R . . . .
C60 C 0.5481(5) 0.2691(4) 0.2627(3) 0.0215(12) Uani 1 1 d . . . . .
C61 C 0.2501(5) 0.3068(5) 0.4614(4) 0.0346(15) Uani 1 1 d . . . . .
H61A H 0.202358 0.349266 0.429225 0.052 Uiso 1 1 calc GR . . . .
H61B H 0.241817 0.313414 0.520012 0.052 Uiso 1 1 calc GR . . . .
H61C H 0.228117 0.234351 0.437884 0.052 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.3154(5) 0.8240(3) 0.1954(2) 0.1438(19) Uani 1 1 d . . . . .
Cl2 Cl 0.3475(2) 0.7092(3) 0.0433(3) 0.1247(15) Uani 1 1 d . . . . .
C62 C 0.3588(11) 0.7204(14) 0.1542(9) 0.131(6) Uani 1 1 d . . . . .
H62A H 0.315356 0.657697 0.169098 0.157 Uiso 1 1 calc R . . . .
H62B H 0.437914 0.721993 0.180648 0.157 Uiso 1 1 calc R . . . .
O7 O 0.6032(9) 0.5808(9) -0.0184(8) 0.165(5) Uani 1 1 d . . . . .
H7A H 0.565650 0.524219 -0.047143 0.248 Uiso 1 1 d R . . . .
H7B H 0.670150 0.570780 0.002987 0.248 Uiso 1 1 d R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O1 2.254(4) . ?
Dy1 O2 2.410(4) . ?
Dy1 O3 2.413(4) . ?
Dy1 O4 2.265(4) . ?
Dy1 O5 2.390(4) 2_666 ?
Dy1 O6 2.421(4) . ?
Dy1 N1 2.515(4) . ?
Dy1 N2 2.536(4) . ?
Dy1 C1 2.757(6) . ?
O1 C31 1.314(7) . ?
O2 C1 1.266(7) . ?
O3 C1 1.253(7) . ?
O4 C16 1.255(7) . ?
O5 C16 1.251(7) . ?
O6 H6 0.91(7) . ?
O6 C61 1.430(7) . ?
N1 C59 1.320(8) . ?
N1 C60 1.372(7) . ?
N2 C51 1.291(7) . ?
N2 C52 1.418(7) . ?
C1 C2 1.492(8) . ?
C2 C3 1.404(8) . ?
C2 C15 1.409(8) . ?
C3 C4 1.429(9) . ?
C3 C8 1.418(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.368(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.405(10) . ?
C6 H6A 0.9500 . ?
C6 C7 1.341(10) . ?
C7 H7 0.9500 . ?
C7 C8 1.423(9) . ?
C8 C9 1.397(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(9) . ?
C10 C11 1.437(9) . ?
C10 C15 1.426(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.349(10) . ?
C12 H12 0.9500 . ?
C12 C13 1.397(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.363(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.430(8) . ?
C16 C17 1.516(7) . ?
C17 C18 1.399(8) . ?
C17 C30 1.403(8) . ?
C18 C19 1.419(8) . ?
C18 C23 1.446(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.363(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.400(9) . ?
C21 H21 0.9500 . ?
C21 C22 1.356(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.419(9) . ?
C23 C24 1.381(9) . ?
C24 H24 0.9500 . ?
C24 C25 1.398(10) . ?
C25 C26 1.420(9) . ?
C25 C30 1.437(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.349(11) . ?
C27 H27 0.9500 . ?
C27 C28 1.426(11) . ?
C28 H28 0.9500 . ?
C28 C29 1.363(9) . ?
C29 H29 0.9500 . ?
C29 C30 1.418(9) . ?
C31 C32 1.407(7) . ?
C31 C50 1.418(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.366(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.406(7) . ?
C34 C35 1.488(8) . ?
C34 C49 1.380(7) . ?
C35 C36 1.387(8) . ?
C35 C48 1.416(8) . ?
C36 C37 1.422(8) . ?
C36 C41 1.438(8) . ?
C37 H37 0.9500 . ?
C37 C38 1.377(9) . ?
C38 H38 0.9500 . ?
C38 C39 1.401(10) . ?
C39 H39 0.9500 . ?
C39 C40 1.328(10) . ?
C40 H40 0.9500 . ?
C40 C41 1.428(8) . ?
C41 C42 1.391(9) . ?
C42 H42 0.9500 . ?
C42 C43 1.384(9) . ?
C43 C44 1.429(9) . ?
C43 C48 1.436(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.343(10) . ?
C45 H45 0.9500 . ?
C45 C46 1.426(10) . ?
C46 H46 0.9500 . ?
C46 C47 1.344(9) . ?
C47 H47 0.9500 . ?
C47 C48 1.431(8) . ?
C49 H49 0.9500 . ?
C49 C50 1.424(8) . ?
C50 C51 1.432(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.381(8) . ?
C52 C60 1.414(8) . ?
C53 H53 0.9500 . ?
C53 C54 1.407(8) . ?
C54 H54 0.9500 . ?
C54 C55 1.352(10) . ?
C55 H55 0.9500 . ?
C55 C56 1.388(9) . ?
C56 C57 1.409(9) . ?
C56 C60 1.416(7) . ?
C57 H57 0.9500 . ?
C57 C58 1.364(9) . ?
C58 H58 0.9500 . ?
C58 C59 1.401(8) . ?
C59 H59 0.9500 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
Cl1 C62 1.674(16) . ?
Cl2 C62 1.781(15) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
O7 H7A 0.8702 . ?
O7 H7B 0.8700 . ?

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 O2 86.52(14) . . ?
O1 Dy1 O3 134.73(13) . . ?
O1 Dy1 O4 82.64(14) . . ?
O1 Dy1 O5 78.04(14) . 2_666 ?
O1 Dy1 O6 133.68(13) . . ?
O1 Dy1 N1 136.44(14) . . ?
O1 Dy1 N2 72.21(13) . . ?
O1 Dy1 C1 110.44(16) . . ?
O2 Dy1 O3 54.20(14) . . ?
O2 Dy1 O6 127.38(14) . . ?
O2 Dy1 N1 91.73(15) . . ?
O2 Dy1 N2 79.26(14) . . ?
O2 Dy1 C1 27.31(16) . . ?
O3 Dy1 O6 73.81(13) . . ?
O3 Dy1 N1 73.07(15) . . ?
O3 Dy1 N2 114.77(14) . . ?
O3 Dy1 C1 27.02(16) . . ?
O4 Dy1 O2 160.68(14) . . ?
O4 Dy1 O3 141.27(14) . . ?
O4 Dy1 O5 114.79(13) . 2_666 ?
O4 Dy1 O6 70.85(14) . . ?
O4 Dy1 N1 85.26(15) . . ?
O4 Dy1 N2 82.21(14) . . ?
O4 Dy1 C1 166.67(16) . . ?
O5 Dy1 O2 78.21(13) 2_666 . ?
O5 Dy1 O3 73.03(14) 2_666 . ?
O5 Dy1 O6 79.65(13) 2_666 . ?
O5 Dy1 N1 143.94(16) 2_666 . ?
O5 Dy1 N2 143.46(14) 2_666 . ?
O5 Dy1 C1 71.87(15) 2_666 . ?
O6 Dy1 N1 79.48(14) . . ?
O6 Dy1 N2 136.71(13) . . ?
O6 Dy1 C1 100.19(16) . . ?
N1 Dy1 N2 64.74(15) . . ?
N1 Dy1 C1 83.33(16) . . ?
N2 Dy1 C1 99.04(15) . . ?
C31 O1 Dy1 137.0(3) . . ?
C1 O2 Dy1 91.8(3) . . ?
C1 O3 Dy1 92.0(4) . . ?
C16 O4 Dy1 174.2(4) . . ?
C16 O5 Dy1 115.9(4) . 2_666 ?
Dy1 O6 H6 116(4) . . ?
C61 O6 Dy1 129.0(4) . . ?
C61 O6 H6 105(4) . . ?
C59 N1 Dy1 121.4(4) . . ?
C59 N1 C60 118.0(5) . . ?
C60 N1 Dy1 119.4(4) . . ?
C51 N2 Dy1 125.0(3) . . ?
C51 N2 C52 116.6(5) . . ?
C52 N2 Dy1 117.6(4) . . ?
O2 C1 Dy1 60.9(3) . . ?
O2 C1 C2 120.2(5) . . ?
O3 C1 Dy1 61.0(3) . . ?
O3 C1 O2 121.4(5) . . ?
O3 C1 C2 118.4(6) . . ?
C2 C1 Dy1 172.1(4) . . ?
C3 C2 C1 120.4(5) . . ?
C3 C2 C15 120.3(6) . . ?
C15 C2 C1 119.2(5) . . ?
C2 C3 C4 121.7(6) . . ?
C2 C3 C8 119.9(5) . . ?
C8 C3 C4 118.4(5) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(6) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.2(6) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 H6A 120.0 . . ?
C7 C6 C5 119.9(6) . . ?
C7 C6 H6A 120.0 . . ?
C6 C7 H7 119.2 . . ?
C6 C7 C8 121.6(7) . . ?
C8 C7 H7 119.2 . . ?
C3 C8 C7 118.8(6) . . ?
C9 C8 C3 119.1(6) . . ?
C9 C8 C7 122.1(6) . . ?
C8 C9 H9 119.1 . . ?
C10 C9 C8 121.8(6) . . ?
C10 C9 H9 119.1 . . ?
C9 C10 C11 122.0(6) . . ?
C9 C10 C15 119.4(6) . . ?
C15 C10 C11 118.6(6) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.2(6) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 119.2 . . ?
C11 C12 C13 121.6(6) . . ?
C13 C12 H12 119.2 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.6(6) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.5(6) . . ?
C15 C14 H14 119.8 . . ?
C2 C15 C10 119.5(5) . . ?
C2 C15 C14 122.0(6) . . ?
C10 C15 C14 118.5(5) . . ?
O4 C16 C17 118.3(5) . . ?
O5 C16 O4 123.1(5) . . ?
O5 C16 C17 118.6(5) . . ?
C18 C17 C16 118.6(5) . . ?
C18 C17 C30 121.1(5) . . ?
C30 C17 C16 120.3(5) . . ?
C17 C18 C19 122.9(5) . . ?
C17 C18 C23 119.4(5) . . ?
C19 C18 C23 117.7(6) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 C18 121.3(6) . . ?
C20 C19 H19 119.3 . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 121.0(6) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 119.9(6) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.1 . . ?
C21 C22 C23 121.8(6) . . ?
C23 C22 H22 119.1 . . ?
C22 C23 C18 118.2(5) . . ?
C24 C23 C18 118.9(6) . . ?
C24 C23 C22 122.9(5) . . ?
C23 C24 H24 118.8 . . ?
C23 C24 C25 122.3(5) . . ?
C25 C24 H24 118.8 . . ?
C24 C25 C26 122.2(6) . . ?
C24 C25 C30 118.9(6) . . ?
C26 C25 C30 118.9(7) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 121.0(6) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C28 120.6(7) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.2(8) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 119.5 . . ?
C28 C29 C30 120.9(6) . . ?
C30 C29 H29 119.5 . . ?
C17 C30 C25 119.3(6) . . ?
C17 C30 C29 122.3(5) . . ?
C29 C30 C25 118.4(5) . . ?
O1 C31 C32 120.4(4) . . ?
O1 C31 C50 122.2(5) . . ?
C32 C31 C50 117.4(5) . . ?
C31 C32 H32 119.1 . . ?
C33 C32 C31 121.9(5) . . ?
C33 C32 H32 119.1 . . ?
C32 C33 H33 118.9 . . ?
C32 C33 C34 122.2(5) . . ?
C34 C33 H33 118.9 . . ?
C33 C34 C35 119.7(5) . . ?
C49 C34 C33 116.8(5) . . ?
C49 C34 C35 123.3(5) . . ?
C36 C35 C34 122.1(5) . . ?
C36 C35 C48 120.0(5) . . ?
C48 C35 C34 117.9(5) . . ?
C35 C36 C37 122.4(6) . . ?
C35 C36 C41 119.9(5) . . ?
C37 C36 C41 117.7(5) . . ?
C36 C37 H37 119.5 . . ?
C38 C37 C36 121.0(6) . . ?
C38 C37 H37 119.5 . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.1(6) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 119.4 . . ?
C40 C39 C38 121.2(6) . . ?
C40 C39 H39 119.4 . . ?
C39 C40 H40 119.2 . . ?
C39 C40 C41 121.6(6) . . ?
C41 C40 H40 119.2 . . ?
C40 C41 C36 118.5(6) . . ?
C42 C41 C36 119.5(5) . . ?
C42 C41 C40 122.0(6) . . ?
C41 C42 H42 119.3 . . ?
C43 C42 C41 121.5(6) . . ?
C43 C42 H42 119.3 . . ?
C42 C43 C44 121.4(6) . . ?
C42 C43 C48 119.3(6) . . ?
C44 C43 C48 119.3(6) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 C43 120.5(7) . . ?
C45 C44 H44 119.7 . . ?
C44 C45 H45 119.6 . . ?
C44 C45 C46 120.7(6) . . ?
C46 C45 H45 119.6 . . ?
C45 C46 H46 119.7 . . ?
C47 C46 C45 120.5(6) . . ?
C47 C46 H46 119.7 . . ?
C46 C47 H47 119.3 . . ?
C46 C47 C48 121.5(6) . . ?
C48 C47 H47 119.3 . . ?
C35 C48 C43 119.7(5) . . ?
C35 C48 C47 122.8(5) . . ?
C47 C48 C43 117.4(5) . . ?
C34 C49 H49 118.7 . . ?
C34 C49 C50 122.7(5) . . ?
C50 C49 H49 118.7 . . ?
C31 C50 C49 119.0(5) . . ?
C31 C50 C51 124.3(5) . . ?
C49 C50 C51 116.1(4) . . ?
N2 C51 C50 127.0(5) . . ?
N2 C51 H51 116.5 . . ?
C50 C51 H51 116.5 . . ?
C53 C52 N2 123.8(5) . . ?
C53 C52 C60 119.1(5) . . ?
C60 C52 N2 117.1(5) . . ?
C52 C53 H53 119.8 . . ?
C52 C53 C54 120.4(6) . . ?
C54 C53 H53 119.8 . . ?
C53 C54 H54 119.8 . . ?
C55 C54 C53 120.4(6) . . ?
C55 C54 H54 119.8 . . ?
C54 C55 H55 119.3 . . ?
C54 C55 C56 121.4(6) . . ?
C56 C55 H55 119.3 . . ?
C55 C56 C57 124.1(5) . . ?
C55 C56 C60 119.0(6) . . ?
C57 C56 C60 116.8(6) . . ?
C56 C57 H57 119.7 . . ?
C58 C57 C56 120.7(5) . . ?
C58 C57 H57 119.7 . . ?
C57 C58 H58 120.8 . . ?
C57 C58 C59 118.3(6) . . ?
C59 C58 H58 120.8 . . ?
N1 C59 C58 123.9(6) . . ?
N1 C59 H59 118.1 . . ?
C58 C59 H59 118.1 . . ?
N1 C60 C52 118.0(5) . . ?
N1 C60 C56 122.3(6) . . ?
C52 C60 C56 119.7(5) . . ?
O6 C61 H61A 109.5 . . ?
O6 C61 H61B 109.5 . . ?
O6 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
Cl1 C62 Cl2 115.8(7) . . ?
Cl1 C62 H62A 108.3 . . ?
Cl1 C62 H62B 108.3 . . ?
Cl2 C62 H62A 108.3 . . ?
Cl2 C62 H62B 108.3 . . ?
H62A C62 H62B 107.4 . . ?
H7A O7 H7B 109.5 . . ?

_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_Dy3
_database_code_depnum_ccdc_archive 'CCDC 1978651'
loop_
_audit_author_name
_audit_author_address
'Siguo Wu'
;sun yat sen university
China
;
_audit_update_record             
;
2020-02-09 deposited with the CCDC.	2020-02-25 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT420_Dy3                 
;
PROBLEM: No Acceptor for O7--H7A and O7--H7B.
RESPONSE: Weak interactions (O7-H7A...C27 / O7-H7B...C4) are generated in Dy3.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C136 H94 Dy3 N6 O11, 0.33(H3 O3), 7(H2 O), 3(CH2Cl2)'
_chemical_formula_sum            'C139 H115 Cl6 Dy3 N6 O19'
_chemical_formula_weight         2873.56
_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'
Cl Cl 0.1484 0.1585 '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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   22.1474(8)
_cell_length_b                   22.1474(8)
_cell_length_c                   45.8653(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     19483.2(16)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.181
_cell_measurement_theta_min      2.271
_shelx_estimated_absorpt_T_max   0.846
_shelx_estimated_absorpt_T_min   0.711
_exptl_absorpt_coefficient_mu    1.899
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5314
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1086 before and 0.0488 after correction. The Ratio of minimum to maximum transmission is 0.7126. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             8658
_exptl_crystal_size_max          0.193
_exptl_crystal_size_mid          0.184
_exptl_crystal_size_min          0.091
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       61
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            37695
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.265
_diffrn_reflns_theta_min         2.170
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7752
_reflns_number_total             10729
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/3 (Sheldrick, 2018)'
_refine_diff_density_max         2.335
_refine_diff_density_min         -1.219
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         10729
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0526
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0942P)²+80.1877P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1493
_refine_ls_wR_factor_ref         0.1645
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H4 of O4, All O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H6 of O6
2. Others
 Fixed Sof: H46A(0.33333) H46B(0.33333) H46C(0.33333) H6(0.33333)
3.a Riding coordinates:
 O6(H6), O7(H7A,H7B)
3.b Ternary CH refined with riding coordinates:
 O4(H4)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4A), C5(H5), C8(H8), C11(H11), C12(H12), C13(H13),
  C14(H14), C15(H15), C17(H17), C18(H18), C22(H22), C23(H23), C24(H24),
 C25(H25), C27(H27), C29(H29), C30(H30), C31(H31), C32(H32), C34(H34), C36(H36),
  C38(H38), C39(H39), C40(H40), C42(H42), C43(H43), C44(H44)
3.d Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.59200(2) 0.36233(2) 0.46371(2) 0.02621(10) Uani 1 1 d . . . . .
O1 O 0.57462(17) 0.40157(18) 0.42064(7) 0.0305(7) Uani 1 1 d . . . . .
O2 O 0.47731(18) 0.33638(19) 0.46255(8) 0.0334(8) Uani 1 1 d . . . . .
O3 O 0.53976(18) 0.24188(17) 0.45785(8) 0.0294(7) Uani 1 1 d . . . . .
O4 O 0.666667 0.333333 0.48965(13) 0.0283(12) Uani 1 3 d S T P . .
H4 H 0.666668 0.333333 0.511450 0.034 Uiso 1 3 calc RS T P . .
O5 O 0.666667 0.333333 0.43639(12) 0.0265(12) Uani 1 3 d S T P . .
N1 N 0.5363(2) 0.1344(2) 0.49280(9) 0.0317(9) Uani 1 1 d . . . . .
N2 N 0.6683(2) 0.2101(2) 0.51423(9) 0.0359(10) Uani 1 1 d . . . . .
C1 C 0.6094(3) 0.4582(4) 0.36639(13) 0.0500(16) Uani 1 1 d . . . . .
H1 H 0.640729 0.448708 0.376881 0.060 Uiso 1 1 calc R . . . .
C2 C 0.6292(4) 0.4918(5) 0.33955(15) 0.073(3) Uani 1 1 d . . . . .
H2 H 0.674439 0.506153 0.332076 0.088 Uiso 1 1 calc R . . . .
C3 C 0.5839(4) 0.5043(4) 0.32379(14) 0.0599(19) Uani 1 1 d . . . . .
H3 H 0.596227 0.524130 0.304842 0.072 Uiso 1 1 calc R . . . .
C4 C 0.5205(4) 0.4878(4) 0.33568(14) 0.0577(18) Uani 1 1 d . . . . .
H4A H 0.490092 0.499020 0.325400 0.069 Uiso 1 1 calc R . . . .
C5 C 0.5007(3) 0.4554(3) 0.36228(13) 0.0481(15) Uani 1 1 d . . . . .
H5 H 0.456714 0.444261 0.370185 0.058 Uiso 1 1 calc R . . . .
C6 C 0.5445(3) 0.4386(3) 0.37791(10) 0.0304(11) Uani 1 1 d . . . . .
C7 C 0.5255(3) 0.4018(3) 0.40639(11) 0.0299(10) Uani 1 1 d . . . . .
C8 C 0.4564(3) 0.3706(3) 0.41687(12) 0.0355(12) Uani 1 1 d . . . . .
H8 H 0.421538 0.369438 0.404430 0.043 Uiso 1 1 calc R . . . .
C9 C 0.4370(3) 0.3416(3) 0.44439(11) 0.0318(11) Uani 1 1 d . . . . .
C10 C 0.3632(3) 0.3144(3) 0.45519(13) 0.0381(12) Uani 1 1 d . . . . .
C11 C 0.3184(3) 0.3342(4) 0.44236(15) 0.0580(18) Uani 1 1 d . . . . .
H11 H 0.333772 0.365414 0.426282 0.070 Uiso 1 1 calc R . . . .
C12 C 0.2518(4) 0.3081(5) 0.45317(18) 0.068(2) Uani 1 1 d . . . . .
H12 H 0.221397 0.321471 0.444349 0.082 Uiso 1 1 calc R . . . .
C13 C 0.2292(3) 0.2641(4) 0.47606(16) 0.0555(17) Uani 1 1 d . . . . .
H13 H 0.182875 0.246039 0.482944 0.067 Uiso 1 1 calc R . . . .
C14 C 0.2728(3) 0.2448(3) 0.48965(15) 0.0504(16) Uani 1 1 d . . . . .
H14 H 0.257156 0.214350 0.505995 0.060 Uiso 1 1 calc R . . . .
C15 C 0.3399(3) 0.2707(3) 0.47891(13) 0.0415(13) Uani 1 1 d . . . . .
H15 H 0.370324 0.257980 0.488140 0.050 Uiso 1 1 calc R . . . .
C16 C 0.4798(3) 0.1930(3) 0.44731(12) 0.0351(12) Uani 1 1 d . . . . .
C17 C 0.4470(3) 0.2039(3) 0.42384(11) 0.0299(11) Uani 1 1 d . . . . .
H17 H 0.469245 0.248081 0.414444 0.036 Uiso 1 1 calc R . . . .
C18 C 0.3825(3) 0.1522(3) 0.41363(12) 0.0380(12) Uani 1 1 d . . . . .
H18 H 0.363098 0.160800 0.396754 0.046 Uiso 1 1 calc R . . . .
C19 C 0.3460(3) 0.0883(3) 0.42758(12) 0.0377(12) Uani 1 1 d . . . . .
C20 C 0.2768(3) 0.0309(3) 0.41741(13) 0.0417(13) Uani 1 1 d . . . . .
C21 C 0.2160(3) 0.0194(3) 0.43195(13) 0.0392(13) Uani 1 1 d . . . . .
C22 C 0.2164(3) 0.0665(3) 0.45286(13) 0.0415(13) Uani 1 1 d . . . . .
H22 H 0.259074 0.107757 0.457049 0.050 Uiso 1 1 calc R . . . .
C23 C 0.1576(3) 0.0548(3) 0.46719(14) 0.0476(15) Uani 1 1 d . . . . .
H23 H 0.159125 0.087568 0.480987 0.057 Uiso 1 1 calc R . . . .
C24 C 0.0937(3) -0.0077(4) 0.46102(17) 0.0570(18) Uani 1 1 d . . . . .
H24 H 0.052671 -0.016901 0.471258 0.068 Uiso 1 1 calc R . . . .
C25 C 0.0903(3) -0.0539(4) 0.44097(15) 0.0539(16) Uani 1 1 d . . . . .
H25 H 0.046989 -0.094893 0.437266 0.065 Uiso 1 1 calc R . . . .
C26 C 0.1504(3) -0.0421(3) 0.42542(14) 0.0483(15) Uani 1 1 d . . . . .
C27 C 0.1480(4) -0.0893(4) 0.40477(16) 0.0624(19) Uani 1 1 d . . . . .
H27 H 0.105319 -0.131163 0.401302 0.075 Uiso 1 1 calc R . . . .
C28 C 0.2066(4) -0.0761(4) 0.38930(17) 0.0640(19) Uani 1 1 d . . . . .
C29 C 0.2058(5) -0.1268(6) 0.3686(2) 0.092(3) Uani 1 1 d . . . . .
H29 H 0.164356 -0.170381 0.366002 0.111 Uiso 1 1 calc R . . . .
C30 C 0.2639(5) -0.1120(6) 0.3532(2) 0.105(4) Uani 1 1 d . . . . .
H30 H 0.262024 -0.144326 0.339103 0.126 Uiso 1 1 calc R . . . .
C31 C 0.3270(4) -0.0494(6) 0.35787(18) 0.084(3) Uani 1 1 d . . . . .
H31 H 0.366952 -0.039623 0.346647 0.101 Uiso 1 1 calc R . . . .
C32 C 0.3313(4) -0.0032(4) 0.37812(14) 0.063(2) Uani 1 1 d . . . . .
H32 H 0.374779 0.038097 0.381189 0.075 Uiso 1 1 calc R . . . .
C33 C 0.2723(3) -0.0146(4) 0.39511(14) 0.0537(16) Uani 1 1 d . . . . .
C34 C 0.3764(3) 0.0768(3) 0.45167(13) 0.0409(13) Uani 1 1 d . . . . .
H34 H 0.351053 0.033885 0.461853 0.049 Uiso 1 1 calc R . . . .
C35 C 0.4433(3) 0.1258(3) 0.46173(12) 0.0350(12) Uani 1 1 d . . . . .
C36 C 0.4714(3) 0.1061(3) 0.48573(12) 0.0384(13) Uani 1 1 d . . . . .
H36 H 0.439071 0.068498 0.497538 0.046 Uiso 1 1 calc R . . . .
C37 C 0.5553(3) 0.1080(3) 0.51735(12) 0.0360(12) Uani 1 1 d . . . . .
C38 C 0.5119(3) 0.0445(3) 0.53117(14) 0.0464(14) Uani 1 1 d . . . . .
H38 H 0.465715 0.015885 0.524135 0.056 Uiso 1 1 calc R . . . .
C39 C 0.5344(3) 0.0223(3) 0.55489(14) 0.0513(16) Uani 1 1 d . . . . .
H39 H 0.503770 -0.021708 0.563475 0.062 Uiso 1 1 calc R . . . .
C40 C 0.5993(4) 0.0620(4) 0.56606(14) 0.0552(17) Uani 1 1 d . . . . .
H40 H 0.612932 0.046649 0.582831 0.066 Uiso 1 1 calc R . . . .
C41 C 0.6469(3) 0.1265(3) 0.55284(13) 0.0454(14) Uani 1 1 d . . . . .
C42 C 0.7143(4) 0.1698(4) 0.56329(15) 0.062(2) Uani 1 1 d . . . . .
H42 H 0.730220 0.156864 0.580087 0.075 Uiso 1 1 calc R . . . .
C43 C 0.7567(4) 0.2302(4) 0.54945(17) 0.071(2) Uani 1 1 d . . . . .
H43 H 0.802910 0.259840 0.556193 0.085 Uiso 1 1 calc R . . . .
C44 C 0.7316(4) 0.2484(4) 0.52509(14) 0.0554(17) Uani 1 1 d . . . . .
H44 H 0.762098 0.291228 0.515664 0.066 Uiso 1 1 calc R . . . .
C45 C 0.6247(3) 0.1487(3) 0.52792(11) 0.0376(12) Uani 1 1 d . . . . .
C46 C 0.666667 0.333333 0.40576(19) 0.0299(18) Uani 1 3 d S T P . .
H46A H 0.618516 0.310510 0.398639 0.045 Uiso 0.3333 1 calc GR . . A -1
H46B H 0.689490 0.308006 0.398639 0.045 Uiso 0.3333 1 calc GR . . A -1
H46C H 0.691994 0.381484 0.398639 0.045 Uiso 0.3333 1 calc GR . . A -1
O6 O 0.666667 0.333333 0.5559(2) 0.096(3) Uani 1 3 d S T P . .
H6 H 0.699610 0.320540 0.562845 0.144 Uiso 0.3333 1 d R . . . .
O7 O 0.2329(2) 0.1827(2) 0.39033(9) 0.0481(11) Uani 1 1 d . . . . .
H7A H 0.192423 0.186227 0.386006 0.058 Uiso 1 1 d R . . . .
H7B H 0.255603 0.178677 0.373216 0.058 Uiso 1 1 d R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 Dy1 3.5535(4) 3_665 ?
Dy1 Dy1 3.5535(4) 2_655 ?
Dy1 O1 2.267(3) . ?
Dy1 O2 2.308(3) . ?
Dy1 O3 2.331(3) 3_665 ?
Dy1 O3 2.333(3) . ?
Dy1 O4 2.371(3) . ?
Dy1 O5 2.404(3) . ?
Dy1 N1 2.556(4) 3_665 ?
Dy1 N2 2.512(4) 3_665 ?
O1 C7 1.271(6) . ?
O2 C9 1.268(6) . ?
O3 C16 1.316(6) . ?
O4 H4 1.0000 . ?
O5 C46 1.405(10) . ?
N1 C36 1.290(7) . ?
N1 C37 1.425(7) . ?
N2 C44 1.321(8) . ?
N2 C45 1.364(7) . ?
C1 H1 0.9500 . ?
C1 C2 1.391(9) . ?
C1 C6 1.382(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.374(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.376(10) . ?
C4 H4A 0.9500 . ?
C4 C5 1.371(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.398(8) . ?
C6 C7 1.485(7) . ?
C7 C8 1.413(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(7) . ?
C9 C10 1.515(7) . ?
C10 C11 1.399(8) . ?
C10 C15 1.373(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.380(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.348(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.385(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(7) . ?
C16 C35 1.450(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.392(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.385(8) . ?
C19 C20 1.496(8) . ?
C19 C34 1.383(8) . ?
C20 C21 1.406(8) . ?
C20 C33 1.404(9) . ?
C21 C22 1.414(9) . ?
C21 C26 1.441(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.362(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.428(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.350(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.415(9) . ?
C26 C27 1.392(10) . ?
C27 H27 0.9500 . ?
C27 C28 1.376(10) . ?
C28 C29 1.462(12) . ?
C28 C33 1.436(10) . ?
C29 H29 0.9500 . ?
C29 C30 1.358(13) . ?
C30 H30 0.9500 . ?
C30 C31 1.408(13) . ?
C31 H31 0.9500 . ?
C31 C32 1.350(11) . ?
C32 H32 0.9500 . ?
C32 C33 1.432(10) . ?
C34 H34 0.9500 . ?
C34 C35 1.406(7) . ?
C35 C36 1.436(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.397(8) . ?
C37 C45 1.422(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.386(9) . ?
C39 H39 0.9500 . ?
C39 C40 1.356(10) . ?
C40 H40 0.9500 . ?
C40 C41 1.418(9) . ?
C41 C42 1.396(9) . ?
C41 C45 1.426(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.347(10) . ?
C43 H43 0.9500 . ?
C43 C44 1.394(9) . ?
C44 H44 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
O6 H6 0.9600 . ?
O7 H7A 0.9600 . ?
O7 H7B 0.9591 . ?

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
Dy1 Dy1 Dy1 60.0 3_665 2_655 ?
O1 Dy1 Dy1 105.57(8) . 3_665 ?
O1 Dy1 Dy1 119.34(9) . 2_655 ?
O1 Dy1 O2 72.46(12) . . ?
O1 Dy1 O3 80.92(12) . 3_665 ?
O1 Dy1 O3 104.82(12) . . ?
O1 Dy1 O4 144.67(14) . . ?
O1 Dy1 O5 85.38(14) . . ?
O1 Dy1 N1 93.60(13) . 3_665 ?
O1 Dy1 N2 140.34(13) . 3_665 ?
O2 Dy1 Dy1 121.80(9) . 2_655 ?
O2 Dy1 Dy1 177.76(9) . 3_665 ?
O2 Dy1 O3 137.60(12) . 3_665 ?
O2 Dy1 O3 81.82(13) . . ?
O2 Dy1 O4 140.70(12) . . ?
O2 Dy1 O5 137.72(12) . . ?
O2 Dy1 N1 78.40(13) . 3_665 ?
O2 Dy1 N2 70.75(14) . 3_665 ?
O3 Dy1 Dy1 99.83(8) . 3_665 ?
O3 Dy1 Dy1 40.35(8) . 2_655 ?
O3 Dy1 Dy1 99.86(8) 3_665 2_655 ?
O3 Dy1 Dy1 40.38(8) 3_665 3_665 ?
O3 Dy1 O3 137.78(14) 3_665 . ?
O3 Dy1 O4 76.28(9) 3_665 . ?
O3 Dy1 O4 76.25(9) . . ?
O3 Dy1 O5 69.45(8) 3_665 . ?
O3 Dy1 O5 69.42(8) . . ?
O3 Dy1 N1 147.42(13) . 3_665 ?
O3 Dy1 N1 70.85(13) 3_665 3_665 ?
O3 Dy1 N2 84.14(14) . 3_665 ?
O3 Dy1 N2 118.27(14) 3_665 3_665 ?
O4 Dy1 Dy1 41.48(8) . 2_655 ?
O4 Dy1 Dy1 41.48(8) . 3_665 ?
O4 Dy1 O5 61.52(17) . . ?
O4 Dy1 N1 103.78(14) . 3_665 ?
O4 Dy1 N2 74.87(16) . 3_665 ?
O5 Dy1 Dy1 42.35(8) . 2_655 ?
O5 Dy1 Dy1 42.35(8) . 3_665 ?
O5 Dy1 N1 139.94(10) . 3_665 ?
O5 Dy1 N2 132.81(15) . 3_665 ?
N1 Dy1 Dy1 100.78(10) 3_665 3_665 ?
N1 Dy1 Dy1 144.51(10) 3_665 2_655 ?
N2 Dy1 Dy1 92.72(10) 3_665 2_655 ?
N2 Dy1 Dy1 110.86(11) 3_665 3_665 ?
N2 Dy1 N1 65.01(14) 3_665 3_665 ?
C7 O1 Dy1 139.4(3) . . ?
C9 O2 Dy1 136.9(3) . . ?
Dy1 O3 Dy1 99.27(13) 2_655 . ?
C16 O3 Dy1 134.6(3) . . ?
C16 O3 Dy1 124.2(3) . 2_655 ?
Dy1 O4 Dy1 97.04(16) 2_655 3_665 ?
Dy1 O4 Dy1 97.04(16) 2_655 . ?
Dy1 O4 Dy1 97.04(16) 3_665 . ?
Dy1 O4 H4 120.1 2_655 . ?
Dy1 O4 H4 120.1 3_665 . ?
Dy1 O4 H4 120.1 . . ?
Dy1 O5 Dy1 95.30(15) 2_655 . ?
Dy1 O5 Dy1 95.30(15) 2_655 3_665 ?
Dy1 O5 Dy1 95.31(15) 3_665 . ?
C46 O5 Dy1 121.42(11) . 3_665 ?
C46 O5 Dy1 121.41(11) . 2_655 ?
C46 O5 Dy1 121.42(11) . . ?
C36 N1 Dy1 125.2(3) . 2_655 ?
C36 N1 C37 119.0(4) . . ?
C37 N1 Dy1 115.7(3) . 2_655 ?
C44 N2 Dy1 121.9(4) . 2_655 ?
C44 N2 C45 117.5(5) . . ?
C45 N2 Dy1 118.6(3) . 2_655 ?
C2 C1 H1 119.8 . . ?
C6 C1 H1 119.8 . . ?
C6 C1 C2 120.5(6) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.4(6) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.4(6) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4A 119.8 . . ?
C5 C4 C3 120.5(6) . . ?
C5 C4 H4A 119.8 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 120.9(6) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C5 118.1(5) . . ?
C1 C6 C7 118.2(5) . . ?
C5 C6 C7 123.7(5) . . ?
O1 C7 C6 116.5(4) . . ?
O1 C7 C8 122.9(5) . . ?
C8 C7 C6 120.5(5) . . ?
C7 C8 H8 118.4 . . ?
C9 C8 C7 123.2(5) . . ?
C9 C8 H8 118.4 . . ?
O2 C9 C8 124.9(5) . . ?
O2 C9 C10 114.7(4) . . ?
C8 C9 C10 120.4(5) . . ?
C11 C10 C9 122.1(5) . . ?
C15 C10 C9 119.3(5) . . ?
C15 C10 C11 118.6(5) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.7(7) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.0(7) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.7(6) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 120.7 . . ?
C13 C14 C15 118.7(6) . . ?
C15 C14 H14 120.7 . . ?
C10 C15 C14 121.3(6) . . ?
C10 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
O3 C16 C17 122.9(5) . . ?
O3 C16 C35 119.5(5) . . ?
C17 C16 C35 117.5(5) . . ?
C16 C17 H17 119.0 . . ?
C16 C17 C18 121.9(5) . . ?
C18 C17 H17 119.0 . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.3(5) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 C20 123.4(5) . . ?
C34 C19 C18 117.9(5) . . ?
C34 C19 C20 118.6(5) . . ?
C21 C20 C19 119.2(5) . . ?
C33 C20 C19 120.8(5) . . ?
C33 C20 C21 119.8(5) . . ?
C20 C21 C22 122.5(5) . . ?
C20 C21 C26 119.6(6) . . ?
C22 C21 C26 117.9(5) . . ?
C21 C22 H22 118.8 . . ?
C23 C22 C21 122.4(6) . . ?
C23 C22 H22 118.8 . . ?
C22 C23 H23 120.7 . . ?
C22 C23 C24 118.5(6) . . ?
C24 C23 H23 120.7 . . ?
C23 C24 H24 119.2 . . ?
C25 C24 C23 121.5(6) . . ?
C25 C24 H24 119.2 . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.8(6) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 C21 118.8(6) . . ?
C27 C26 C21 119.5(6) . . ?
C27 C26 C25 121.7(6) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 C26 120.9(6) . . ?
C28 C27 H27 119.5 . . ?
C27 C28 C29 121.6(7) . . ?
C27 C28 C33 120.4(7) . . ?
C33 C28 C29 117.8(7) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.4(9) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 119.6 . . ?
C29 C30 C31 120.9(9) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.7(8) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 119.0 . . ?
C31 C32 C33 121.9(7) . . ?
C33 C32 H32 119.0 . . ?
C20 C33 C28 119.4(6) . . ?
C20 C33 C32 122.6(6) . . ?
C32 C33 C28 118.0(7) . . ?
C19 C34 H34 118.6 . . ?
C19 C34 C35 122.8(5) . . ?
C35 C34 H34 118.6 . . ?
C34 C35 C16 118.3(5) . . ?
C34 C35 C36 117.8(5) . . ?
C36 C35 C16 123.9(5) . . ?
N1 C36 C35 126.3(5) . . ?
N1 C36 H36 116.9 . . ?
C35 C36 H36 116.9 . . ?
C38 C37 N1 125.1(5) . . ?
C38 C37 C45 117.7(5) . . ?
C45 C37 N1 117.1(5) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 C37 121.7(6) . . ?
C39 C38 H38 119.2 . . ?
C38 C39 H39 119.4 . . ?
C40 C39 C38 121.2(6) . . ?
C40 C39 H39 119.4 . . ?
C39 C40 H40 119.8 . . ?
C39 C40 C41 120.4(6) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 C45 118.7(6) . . ?
C42 C41 C40 123.2(6) . . ?
C42 C41 C45 118.2(5) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 C41 119.8(6) . . ?
C43 C42 H42 120.1 . . ?
C42 C43 H43 120.6 . . ?
C42 C43 C44 118.9(6) . . ?
C44 C43 H43 120.6 . . ?
N2 C44 C43 124.4(6) . . ?
N2 C44 H44 117.8 . . ?
C43 C44 H44 117.8 . . ?
N2 C45 C37 118.5(5) . . ?
N2 C45 C41 121.2(5) . . ?
C37 C45 C41 120.2(5) . . ?
O5 C46 H46A 109.5 . . ?
O5 C46 H46B 109.5 . . ?
O5 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
H7A O7 H7B 113.1 . . ?

