# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# 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 
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data_Liang1
_database_code_depnum_ccdc_archive 'CCDC 1874599'
_audit_update_record             
;
2018-10-22 deposited with the CCDC.	2021-03-17 downloaded from the CCDC.
;
_audit_creation_date             2018-04-19
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.07.08 svn.r3312 for OlexSys, GUI svn.r5203)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H46 Dy2 N7 O19, H2 O'
_chemical_formula_sum            'C48 H48 Dy2 N7 O20'
_chemical_formula_weight         1367.93
_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   36.681(2)
_cell_length_b                   21.1352(9)
_cell_length_c                   19.0189(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.535(2)
_cell_angle_gamma                90
_cell_volume                     14744.0(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.071
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             5416
_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  0.0798
_diffrn_reflns_av_unetI/netI     0.0684
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            53469
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.396
_diffrn_reflns_theta_max         25.396
_diffrn_reflns_theta_min         2.868
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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                8117
_reflns_number_total             13476
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         2.824
_refine_diff_density_min         -1.996
_refine_diff_density_rms         0.192
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     964
_refine_ls_number_reflns         13476
_refine_ls_number_restraints     2137
_refine_ls_R_factor_all          0.1342
_refine_ls_R_factor_gt           0.0787
_refine_ls_restrained_S_all      0.979
_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)+(0.1076P)²+427.6729P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1940
_refine_ls_wR_factor_ref         0.2428
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C19-C20
 2.5 with sigma of 0.01
 C24-C22
 2.5 with sigma of 0.01
 C24-C23
 2.5 with sigma of 0.01
 C11_$1-C10_$1 = C12_$1-C11_$1 = C10_$1-C10 = C11-C10 = C12-C11 = C12_$1-C12
 1.45 with sigma of 0.01
 C21-C19
 2.5 with sigma of 0.01
 O9-C24A
 1.2 with sigma of 0.01
 N4A-C24A = N4A-C23A = N4A-C22A
 1.5 with sigma of 0.01
 C24A-C22A
 2.5 with sigma of 0.01
 C24A-C23A
 2.5 with sigma of 0.01
 O6-C13A
 1.2 with sigma of 0.01
 C13A-C15A
 2.5 with sigma of 0.01
 C13A-C14A
 2.5 with sigma of 0.01
 O8-C19A
 1.2 with sigma of 0.01
 C19A-C20A
 2.5 with sigma of 0.01
 N5A-C19A = N5A-C20A = N5A-C21A
 1.5 with sigma of 0.01
 C19A-C21A
 2.5 with sigma of 0.01
 N2A-C13A = N2A-C14A = N2A-C15A
 1.5 with sigma of 0.01
 O9-C24 = O8-C19 = O6-C13 = O7-C16
 1.2 with sigma of 0.01
 O6-N2
 2.2 with sigma of 0.01
 Dy2-C13
 3.1 with sigma of 0.01
 C14-C15
 2.5 with sigma of 0.01
 C15-C14
 2.5 with sigma of 0.01
 C13-C15
 2.5 with sigma of 0.01
 N4-C23 = N4-C22 = N4-C24 = N5-C19 = N5-C21 = N5-C20 = N2-C13 = N2-C14 = N2-
 C15 = N3-C17 = N3-C18 = N3-C16
 1.5 with sigma of 0.01
 N7-C53 \\sim N6-C31 \\sim N6-C29
 with sigma of 0.02
 C54-C52 \\sim C33-C30
 with sigma of 0.02
 N7-C52 \\sim N6-C30
 with sigma of 0.02
 O15-N7 \\sim O14-N6
 with sigma of 0.02
 N7-C55 \\sim N6-C34
 with sigma of 0.02
 O15-C55 \\sim O14-C34
 with sigma of 0.02
 C54-N7 \\sim C33-N6
 with sigma of 0.02
 C54-O15 \\sim C33-O14
 with sigma of 0.02
 C54-C56 \\sim C33-C39 \\sim C33-C35
 with sigma of 0.02
 C55-C54 \\sim C34-C33
 with sigma of 0.02
 N7-C53 \\sim N8-C42 \\sim N8-C64
 with sigma of 0.02
 C54-C52 \\sim C40-C41
 with sigma of 0.02
 N7-C52 \\sim N8-C41
 with sigma of 0.02
 O15-N7 \\sim O16-N8
 with sigma of 0.02
 N7-C55 \\sim N8-C37
 with sigma of 0.02
 O15-C55 \\sim O16-C37
 with sigma of 0.02
 C54-N7 \\sim C40-N8
 with sigma of 0.02
 C54-O15 \\sim C40-O16
 with sigma of 0.02
 C54-C56 \\sim C40-C36 \\sim C40-C38
 with sigma of 0.02
 C55-C54 \\sim C37-C40
 with sigma of 0.02
 N7-C53 \\sim N7-C51 \\sim N9-C68 \\sim N9-C63
 with sigma of 0.02
 C54-C52 \\sim C61-C62
 with sigma of 0.02
 N7-C52 \\sim N9-C62
 with sigma of 0.02
 O15-N7 \\sim O17-N9
 with sigma of 0.02
 N7-C55 \\sim N9-C58
 with sigma of 0.02
 O15-C55 \\sim O17-C58
 with sigma of 0.02
 C54-N7 \\sim C61-N9
 with sigma of 0.02
 C54-O15 \\sim C61-O17
 with sigma of 0.02
 C54-C56 \\sim C54-C60 \\sim C61-C59 \\sim C61-C57
 with sigma of 0.02
 C55-C54 \\sim C58-C61
 with sigma of 0.02
3. Restrained planarity
 N8, C41, C42, C43, C66, C65, C64
 with sigma of 0.1
 N6, C30, C31, C26, C27, C28, C29
 with sigma of 0.1
 C37, C40, N8, O16
 with sigma of 0.1
 C34, C33, N6, O14
 with sigma of 0.1
 N9, C62, C68, C67, C44, C45, C63
 with sigma of 0.1
 N7, C52, C53, C48, C49, C50, C51
 with sigma of 0.1
 C58, C61, N9, O17
 with sigma of 0.1
 C55, C54, N7, O15
 with sigma of 0.1
 N5, C21, C19, O8, C20
 with sigma of 0.01
 C16, C18, C17, N3, O7
 with sigma of 0.01
 C24, N4, O9, C22, C23
 with sigma of 0.01
 O9, C24A, C22A, C23A, N4A
 with sigma of 0.01
 O8, C19A, C20A, C21A, N5A
 with sigma of 0.01
 O6, C13A, C15A, C14A, N2A
 with sigma of 0.01
 C13, N2, C15, O6, C14
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C48 \\sim C26 \\sim C49 \\sim C27 \\sim C50 \\sim C28 \\sim C51 \\sim C29 \\sim
C52 \\sim C30 \\sim N6 \\sim N7 \\sim C54 \\sim C33 \\sim O15 \\sim O14 \\sim
C34 \\sim C39 \\sim C38 \\sim C57 \\sim C58 \\sim C59 \\sim C60 \\sim C55 \\sim
C35 \\sim C36 \\sim C56 \\sim C37 \\sim C40 \\sim C61 \\sim O17 \\sim O16 \\sim
N8 \\sim N9 \\sim C62 \\sim C41 \\sim C63 \\sim C64 \\sim C45 \\sim C65 \\sim
C44 \\sim C66 \\sim C67 \\sim C43 \\sim C68 \\sim C42: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
C24 \\sim N4 \\sim O9 \\sim C22 \\sim C23 \\sim C24A \\sim N4A \\sim C23A \\sim
C22A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
N5 \\sim C21 \\sim C19 \\sim O8 \\sim C20 \\sim N5A \\sim C21A \\sim C19A \\sim
C20A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C13 \\sim N2 \\sim C15 \\sim O6 \\sim C14 \\sim C13A \\sim N2A \\sim C15A \\sim
C14A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O8) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(N5)
\\sim Ueq, Uanis(C21) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C24) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(C23)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C48) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C27)
\\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C51) \\sim Ueq,
Uanis(C29) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(N6)
\\sim Ueq, Uanis(N7) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C33) \\sim Ueq,
Uanis(O15) \\sim Ueq, Uanis(O14) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C39)
\\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C58) \\sim Ueq,
Uanis(C59) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C35)
\\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C37) \\sim Ueq,
Uanis(C40) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(O17) \\sim Ueq, Uanis(O16)
\\sim Ueq, Uanis(N8) \\sim Ueq, Uanis(N9) \\sim Ueq, Uanis(C62) \\sim Ueq,
Uanis(C41) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C45)
\\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C66) \\sim Ueq,
Uanis(C67) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C42)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C53) \\sim Ueq, Uanis(C31) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(N1) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11)
\\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(O3) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O22) \\sim Ueq, Uanis(O23) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C24) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(C22)
\\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C24A) \\sim Ueq, Uanis(N4A) \\sim Ueq,
Uanis(C23A) \\sim Ueq, Uanis(C22A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N5) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(O8)
\\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(N5A) \\sim Ueq, Uanis(C21A) \\sim Ueq,
Uanis(C19A) \\sim Ueq, Uanis(C20A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O6) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C14)
\\sim Ueq, Uanis(C15) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C13) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(O6)
\\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C13A) \\sim Ueq, Uanis(N2A) \\sim Ueq,
Uanis(C15A) \\sim Ueq, Uanis(C14A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O23) = Uanis(O22)
5. Rigid body (RIGU) restrains
 C48, C26, C49, C27, C50, C28, C51, C29, C52, C30, N6, N7, C54, C33, O15, O14,
 C34, C39, C38, C57, C58, C59, C60, C55, C35, C36, C56, C37, C40, C61, O17, O16,
  N8, N9, C62, C41, C63, C64, C45, C65, C44, C66, C67, C43, C68, C42
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C24, N4, O9, C22, C23, C24A, N4A, C23A, C22A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N5, C21, C19, O8, C20, N5A, C21A, C19A, C20A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C13, N2, C15, H12, O6, C14, C13A, N2A, C15A, C14A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
6. Others
 Sof(C34)=Sof(C39)=Sof(H39)=Sof(C38)=Sof(H38)=Sof(C37)=Sof(C36)=Sof(H36)=
 Sof(C35)=Sof(H35)=Sof(C33)=Sof(N6)=Sof(H6)=Sof(O14)=Sof(C30)=Sof(C31)=Sof(H31)=
 Sof(C26)=Sof(C27)=Sof(H27)=Sof(C28)=Sof(C29)=Sof(H29)=Sof(C40)=Sof(N8)=Sof(H8)=
 Sof(O16)=Sof(C41)=Sof(C42)=Sof(H42)=Sof(C43)=Sof(C66)=Sof(H66)=Sof(C65)=
 Sof(C64)=Sof(H64)=1-FVAR(1)
 Sof(C55)=Sof(C56)=Sof(H56)=Sof(C57)=Sof(H57)=Sof(C58)=Sof(C59)=Sof(H59)=
 Sof(C60)=Sof(H60)=Sof(C54)=Sof(N7)=Sof(H7A)=Sof(O15)=Sof(C52)=Sof(C53)=
 Sof(H53)=Sof(C48)=Sof(C49)=Sof(H49)=Sof(C50)=Sof(C51)=Sof(H51)=Sof(C61)=
 Sof(N9)=Sof(H9)=Sof(O17)=Sof(C62)=Sof(C68)=Sof(H68)=Sof(C67)=Sof(C44)=Sof(H44)=
 Sof(C45)=Sof(C63)=Sof(H63)=FVAR(1)
 Sof(C24A)=Sof(H24A)=Sof(N4A)=Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=
 Sof(C22A)=Sof(H22D)=Sof(H22E)=Sof(H22F)=1-FVAR(2)
 Sof(C24)=Sof(H24)=Sof(N4)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C23)=
 Sof(H23A)=Sof(H23B)=Sof(H23C)=FVAR(2)
 Sof(C13A)=Sof(H13A)=Sof(N2A)=Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=
 Sof(C14A)=Sof(H14D)=Sof(H14E)=Sof(H14F)=1-FVAR(3)
 Sof(C13)=Sof(H13)=Sof(N2)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C14)=
 Sof(H14A)=Sof(H14B)=Sof(H14C)=FVAR(3)
 Sof(N5A)=Sof(C21A)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C19A)=Sof(H19A)=
 Sof(C20A)=Sof(H20D)=Sof(H20E)=Sof(H20F)=1-FVAR(4)
 Sof(N5)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C19)=Sof(H19)=Sof(C20)=
 Sof(H20A)=Sof(H20B)=Sof(H20C)=FVAR(4)
 Fixed Sof: O22(0.5) H22G(0.5) H22H(0.5) O23(0.5) H23G(0.5) H23H(0.5)
7.a Riding coordinates:
 C15(H15A,H15B,H15C), C14(H14A,H14B,H14C), O22(H22G,H22H), O23(H23G,H23H),
 C21A(H21D,H21E,H21F)
7.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C19(H19), C24(H24), C12(H12), C10(H10), C5(H5), C3(H3), C7(H7),
 C16(H16), N1(H1), C56(H56), C57(H57), C59(H59), C60(H60), N7(H7A), C53(H53),
 C49(H49), C51(H51), N9(H9), C68(H68), C44(H44), C63(H63), C39(H39), C38(H38),
 C36(H36), C35(H35), N6(H6), C31(H31), C27(H27), C29(H29), N8(H8), C42(H42),
 C66(H66), C64(H64), C24A(H24A), C13A(H13A), C19A(H19A)
7.c Fitted hexagon refined as free rotating group:
 C55(C56,C57,C58,C59,C60), C52(C53,C48,C49,C50,C51), C62(C68,C67,C44,C45,C63),
 C34(C39,C38,C37,C36,C35), C30(C31,C26,C27,C28,C29), C41(C42,C43,C66,C65,C64)
7.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C18(H18A,H18B,H18C), C17(H17A,H17B,H17C), C20(H20A,H20B,
 H20C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C23A(H23D,H23E,H23F),
 C22A(H22D,H22E,H22F), C15A(H15D,H15E,H15F), C14A(H14D,H14E,H14F), C20A(H20D,
 H20E,H20F)
;
_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
C13 C 0.1747(5) 0.1964(16) 0.1863(9) 0.096(4) Uani 0.230(15) 1 d D U P A 1
H13 H 0.154659 0.182873 0.158187 0.116 Uiso 0.230(15) 1 calc R . P A 1
N2 N 0.1729(10) 0.2447(15) 0.2436(15) 0.106(5) Uani 0.230(15) 1 d D U P A 1
C15 C 0.2091(12) 0.256(3) 0.279(3) 0.121(8) Uani 0.230(15) 1 d D U P A 1
H15A H 0.222938 0.216807 0.281318 0.181 Uiso 0.230(15) 1 d R . P A 1
H15B H 0.205218 0.272567 0.326528 0.181 Uiso 0.230(15) 1 d R . P A 1
H15C H 0.222778 0.287667 0.251668 0.181 Uiso 0.230(15) 1 d R . P A 1
N5 N 0.2261(7) 0.6416(11) -0.2099(11) 0.112(5) Uani 0.53(2) 1 d D U P B 1
C21 C 0.2109(12) 0.651(2) -0.2824(10) 0.120(7) Uani 0.53(2) 1 d D U P B 1
H21A H 0.187403 0.672927 -0.279697 0.180 Uiso 0.53(2) 1 calc GR . P B 1
H21B H 0.207521 0.609898 -0.305196 0.180 Uiso 0.53(2) 1 calc GR . P B 1
H21C H 0.227918 0.676676 -0.309911 0.180 Uiso 0.53(2) 1 calc GR . P B 1
C19 C 0.2024(7) 0.6658(10) -0.1533(9) 0.111(4) Uani 0.53(2) 1 d D U P B 1
H19 H 0.179633 0.685504 -0.163336 0.134 Uiso 0.53(2) 1 calc R . P B 1
C24 C 0.1106(4) 0.6808(11) -0.0226(11) 0.104(4) Uani 0.556(18) 1 d D U P C 1
H24 H 0.108558 0.714446 0.010144 0.124 Uiso 0.556(18) 1 calc R . P C 1
N4 N 0.0766(6) 0.6483(11) -0.0460(12) 0.110(4) Uani 0.556(18) 1 d D U P C 1
C11 C 0.0327(5) 0.3565(9) 0.2125(11) 0.094(6) Uani 1 1 d D U . . .
C12 C 0.0168(5) 0.2963(10) 0.2305(16) 0.171(12) Uani 1 1 d D U . . .
H12 H 0.028150 0.257798 0.217176 0.205 Uiso 1 1 calc R U . . .
C10 C 0.0190(3) 0.4153(10) 0.2393(16) 0.158(11) Uani 1 1 d D U . . .
H10 H 0.033834 0.452000 0.242847 0.189 Uiso 1 1 calc R . . . .
C9 C 0.0675(7) 0.3528(12) 0.1738(13) 0.110(7) Uani 1 1 d . U . . .
C6 C 0.1207(4) 0.4107(6) 0.1251(8) 0.054(4) Uani 1 1 d . . . . .
C5 C 0.1399(3) 0.3595(6) 0.1049(7) 0.045(3) Uani 1 1 d . . . . .
H5 H 0.132073 0.318047 0.116882 0.053 Uiso 1 1 calc R . . . .
C4 C 0.1724(3) 0.3692(5) 0.0647(6) 0.037(3) Uani 1 1 d . . . . .
C3 C 0.1845(3) 0.4285(5) 0.0503(6) 0.036(3) Uani 1 1 d . . . . .
H3 H 0.206073 0.434510 0.023930 0.044 Uiso 1 1 calc R . . . .
C2 C 0.1648(3) 0.4807(5) 0.0749(7) 0.044(3) Uani 1 1 d . . . . .
C7 C 0.1334(4) 0.4725(6) 0.1138(7) 0.055(4) Uani 1 1 d . . . . .
H7 H 0.120664 0.507871 0.132302 0.066 Uiso 1 1 calc R . . . .
C8 C 0.1938(3) 0.3121(5) 0.0424(6) 0.033(2) Uani 1 1 d . . . . .
C1 C 0.1763(4) 0.5463(5) 0.0562(7) 0.046(3) Uani 1 1 d . . . . .
C25 C 0.1750(3) 0.7306(5) 0.1467(7) 0.043(3) Uani 1 1 d . . . . .
C32 C 0.2112(3) 0.7874(5) 0.3931(6) 0.037(3) Uani 1 1 d . . . . .
C47 C -0.1969(4) 1.0568(5) 0.4553(6) 0.039(3) Uani 1 1 d . . . . .
C46 C -0.2135(3) 0.8287(5) 0.5122(6) 0.036(3) Uani 1 1 d . . . . .
C16 C 0.2844(3) 0.0690(5) 0.1290(7) 0.066(4) Uani 1 1 d D . . . .
H16 H 0.279609 0.044416 0.088177 0.079 Uiso 1 1 calc R . . . .
C18 C 0.3315(5) -0.0104(7) 0.1661(11) 0.116(8) Uani 1 1 d D . . . .
H18A H 0.322588 -0.028256 0.121577 0.173 Uiso 1 1 calc GR . . . .
H18B H 0.327143 -0.040663 0.204200 0.173 Uiso 1 1 calc GR . . . .
H18C H 0.357673 -0.001936 0.162782 0.173 Uiso 1 1 calc GR . . . .
C17 C 0.3194(8) 0.0880(10) 0.2448(11) 0.178(15) Uani 1 1 d D . . . .
H17A H 0.333623 0.125398 0.231984 0.267 Uiso 1 1 calc GR . . . .
H17B H 0.333158 0.062587 0.278958 0.267 Uiso 1 1 calc GR . . . .
H17C H 0.296268 0.101378 0.265627 0.267 Uiso 1 1 calc GR . . . .
Dy1 Dy 0.19382(2) 0.67145(2) 0.02131(3) 0.04132(19) Uani 1 1 d . . . . .
Dy2 Dy 0.22781(2) 0.17587(2) 0.06264(3) 0.03167(17) Uani 1 1 d D . . . .
N1 N 0.0873(3) 0.4049(6) 0.1643(7) 0.063(3) Uani 1 1 d . U . . .
H1 H 0.079137 0.439638 0.184140 0.076 Uiso 1 1 calc R . . . .
N3 N 0.3118(3) 0.0496(5) 0.1809(6) 0.081(4) Uani 1 1 d D . . . .
O3 O 0.0777(6) 0.2987(10) 0.1565(13) 0.182(8) Uani 1 1 d . U . . .
O5 O 0.1843(2) 0.2594(3) 0.0681(4) 0.0399(19) Uani 1 1 d . . . . .
O4 O 0.2194(2) 0.3202(4) 0.0008(5) 0.043(2) Uani 1 1 d . . . . .
O2 O 0.1984(3) 0.5567(4) 0.0077(6) 0.074(3) Uani 1 1 d . . . . .
O1 O 0.1632(3) 0.5923(4) 0.0889(6) 0.073(3) Uani 1 1 d . . . . .
O9 O 0.1404(3) 0.6670(5) -0.0427(6) 0.084(3) Uani 1 1 d D U . . .
O10 O 0.1509(2) 0.7252(4) 0.0991(5) 0.046(2) Uani 1 1 d . . . . .
O11 O 0.2063(3) 0.7091(5) 0.1363(5) 0.064(3) Uani 1 1 d . . . . .
O12 O 0.2395(2) 0.7559(4) 0.3837(4) 0.0389(18) Uani 1 1 d . . . . .
O13 O 0.2040(2) 0.8170(3) 0.4488(4) 0.0384(18) Uani 1 1 d . . . . .
O8 O 0.2131(4) 0.6595(6) -0.0951(8) 0.104(4) Uani 1 1 d D U . . .
O21 O -0.1779(2) 1.1011(4) 0.4310(5) 0.048(2) Uani 1 1 d . . . . .
O20 O -0.2284(2) 1.0674(4) 0.4780(5) 0.047(2) Uani 1 1 d . . . . .
O19 O -0.2440(2) 0.8404(4) 0.5319(6) 0.058(3) Uani 1 1 d . . . . .
O18 O -0.1998(3) 0.7736(4) 0.5110(5) 0.051(2) Uani 1 1 d . . . . .
O6 O 0.2054(3) 0.1776(4) 0.1812(5) 0.067(3) Uani 1 1 d D U . . .
O7 O 0.2682(3) 0.1174(4) 0.1399(6) 0.070(3) Uani 1 1 d D . . . .
C55 C 0.0278(3) 0.8517(6) 0.3329(11) 0.071(3) Uani 0.574(9) 1 d D U P D 1
C56 C -0.0010(4) 0.8142(5) 0.3553(11) 0.071(3) Uani 0.574(9) 1 d DG U P D 1
H56 H 0.002141 0.769761 0.360081 0.085 Uiso 0.574(9) 1 calc R . P D 1
C57 C -0.0344(3) 0.8417(6) 0.3708(10) 0.068(3) Uani 0.574(9) 1 d DG U P D 1
H57 H -0.054095 0.816028 0.386117 0.082 Uiso 0.574(9) 1 calc R . P D 1
C58 C -0.0391(3) 0.9066(6) 0.3639(10) 0.066(3) Uani 0.574(9) 1 d DG U P D 1
C59 C -0.0103(3) 0.9441(5) 0.3415(10) 0.070(3) Uani 0.574(9) 1 d DG U P D 1
H59 H -0.013447 0.988552 0.336742 0.084 Uiso 0.574(9) 1 calc R . P D 1
C60 C 0.0231(3) 0.9167(6) 0.3260(10) 0.070(3) Uani 0.574(9) 1 d DG U P D 1
H60 H 0.042789 0.942286 0.310706 0.084 Uiso 0.574(9) 1 calc R . P D 1
C54 C 0.0620(5) 0.8211(10) 0.3081(10) 0.072(3) Uani 0.574(9) 1 d D U P D 1
N7 N 0.0917(4) 0.8549(8) 0.2971(11) 0.060(3) Uani 0.574(9) 1 d D U P D 1
H7A H 0.090391 0.896508 0.296260 0.072 Uiso 0.574(9) 1 calc R . P D 1
O15 O 0.0605(6) 0.7565(9) 0.2931(14) 0.101(5) Uani 0.574(9) 1 d D U P D 1
C52 C 0.1261(3) 0.8240(7) 0.2864(9) 0.047(3) Uani 0.574(9) 1 d D U P D 1
C53 C 0.1332(5) 0.7948(10) 0.2225(9) 0.045(7) Uani 0.574(9) 1 d DG U P D 1
H53 H 0.115541 0.796304 0.185603 0.054 Uiso 0.574(9) 1 calc R . P D 1
C48 C 0.1661(6) 0.7636(12) 0.2124(13) 0.040(3) Uani 0.574(9) 1 d G U P D 1
C49 C 0.1919(4) 0.7614(13) 0.2663(17) 0.040(3) Uani 0.574(9) 1 d G U P D 1
H49 H 0.214347 0.740075 0.259473 0.048 Uiso 0.574(9) 1 calc R . P D 1
C50 C 0.1848(5) 0.7906(14) 0.3303(15) 0.038(3) Uani 0.574(9) 1 d G U P D 1
C51 C 0.1519(5) 0.8219(11) 0.3403(10) 0.042(3) Uani 0.574(9) 1 d DG U P D 1
H51 H 0.147102 0.841768 0.384051 0.051 Uiso 0.574(9) 1 calc R . P D 1
C61 C -0.0758(5) 0.9356(8) 0.3794(9) 0.060(3) Uani 0.574(9) 1 d D U P D 1
N9 N -0.0957(4) 0.9092(8) 0.4273(10) 0.050(3) Uani 0.574(9) 1 d D U P D 1
H9 H -0.084599 0.879071 0.451249 0.060 Uiso 0.574(9) 1 calc R . P D 1
O17 O -0.0844(5) 0.9877(9) 0.3386(12) 0.098(6) Uani 0.574(9) 1 d D U P D 1
C62 C -0.1324(3) 0.9209(7) 0.4477(7) 0.044(3) Uani 0.574(9) 1 d D U P D 1
C68 C -0.1477(4) 0.9810(6) 0.4454(9) 0.040(3) Uani 0.574(9) 1 d DG U P D 1
H68 H -0.133547 1.015916 0.429759 0.048 Uiso 0.574(9) 1 calc R . P D 1
C67 C -0.1836(4) 0.9902(8) 0.4658(11) 0.034(3) Uani 0.574(9) 1 d G U P D 1
C44 C -0.2042(3) 0.9391(10) 0.4886(12) 0.037(3) Uani 0.574(9) 1 d G U P D 1
H44 H -0.228747 0.945382 0.502609 0.045 Uiso 0.574(9) 1 calc R . P D 1
C45 C -0.1890(4) 0.8790(8) 0.4910(13) 0.036(3) Uani 0.574(9) 1 d G U P D 1
C63 C -0.1531(4) 0.8698(6) 0.4705(11) 0.042(3) Uani 0.574(9) 1 d DG U P D 1
H63 H -0.142650 0.828681 0.472170 0.050 Uiso 0.574(9) 1 calc R . P D 1
C34 C 0.0222(4) 0.8095(8) 0.3299(13) 0.072(3) Uani 0.426(9) 1 d D U P D 2
C39 C -0.0002(5) 0.7618(7) 0.3553(13) 0.071(4) Uani 0.426(9) 1 d DG U P D 2
H39 H 0.006335 0.718743 0.348849 0.086 Uiso 0.426(9) 1 calc R . P D 2
C38 C -0.0321(5) 0.7772(7) 0.3902(12) 0.070(4) Uani 0.426(9) 1 d DG U P D 2
H38 H -0.047442 0.744567 0.407529 0.085 Uiso 0.426(9) 1 calc R . P D 2
C37 C -0.0417(4) 0.8402(8) 0.3996(12) 0.067(3) Uani 0.426(9) 1 d DG U P D 2
C36 C -0.0193(5) 0.8879(7) 0.3742(12) 0.068(3) Uani 0.426(9) 1 d DG U P D 2
H36 H -0.025855 0.931025 0.380618 0.082 Uiso 0.426(9) 1 calc R . P D 2
C35 C 0.0126(5) 0.8726(8) 0.3393(13) 0.070(3) Uani 0.426(9) 1 d DG U P D 2
H35 H 0.027921 0.905203 0.321938 0.084 Uiso 0.426(9) 1 calc R . P D 2
C33 C 0.0572(5) 0.7931(11) 0.2938(12) 0.070(3) Uani 0.426(9) 1 d D U P D 2
N6 N 0.0861(5) 0.8298(10) 0.3030(14) 0.058(3) Uani 0.426(9) 1 d D U P D 2
H6 H 0.082817 0.869345 0.315991 0.069 Uiso 0.426(9) 1 calc R . P D 2
O14 O 0.0568(7) 0.7376(12) 0.2548(16) 0.096(6) Uani 0.426(9) 1 d D U P D 2
C30 C 0.1226(4) 0.8076(9) 0.2927(12) 0.048(3) Uani 0.426(9) 1 d D U P D 2
C31 C 0.1318(6) 0.7804(13) 0.2287(13) 0.045(9) Uani 0.426(9) 1 d DG U P D 2
H31 H 0.114092 0.777451 0.192029 0.054 Uiso 0.426(9) 1 calc R . P D 2
C26 C 0.1669(7) 0.7575(17) 0.2183(18) 0.041(4) Uani 0.426(9) 1 d G U P D 2
C27 C 0.1927(5) 0.7619(18) 0.272(2) 0.040(3) Uani 0.426(9) 1 d G U P D 2
H27 H 0.216708 0.746215 0.264889 0.048 Uiso 0.426(9) 1 calc R . P D 2
C28 C 0.1836(6) 0.789(2) 0.336(2) 0.039(3) Uani 0.426(9) 1 d G U P D 2
C29 C 0.1485(6) 0.8119(16) 0.3463(14) 0.043(3) Uani 0.426(9) 1 d DG U P D 2
H29 H 0.142208 0.830522 0.390007 0.052 Uiso 0.426(9) 1 calc R . P D 2
C40 C -0.0754(5) 0.8577(9) 0.4396(12) 0.059(3) Uani 0.426(9) 1 d D U P D 2
N8 N -0.0986(5) 0.8970(11) 0.4096(12) 0.048(3) Uani 0.426(9) 1 d D U P D 2
H8 H -0.091377 0.914752 0.370286 0.057 Uiso 0.426(9) 1 calc R . P D 2
O16 O -0.0763(8) 0.8352(14) 0.5092(12) 0.101(8) Uani 0.426(9) 1 d D U P D 2
C41 C -0.1341(4) 0.9143(9) 0.4334(10) 0.043(3) Uani 0.426(9) 1 d D U P D 2
C42 C -0.1455(5) 0.9770(9) 0.4300(13) 0.039(3) Uani 0.426(9) 1 d DG U P D 2
H42 H -0.129598 1.008447 0.411994 0.047 Uiso 0.426(9) 1 calc R . P D 2
C43 C -0.1800(6) 0.9936(10) 0.4530(16) 0.038(3) Uani 0.426(9) 1 d G U P D 2
C66 C -0.2032(5) 0.9476(13) 0.4794(16) 0.036(3) Uani 0.426(9) 1 d G U P D 2
H66 H -0.226857 0.958994 0.495150 0.043 Uiso 0.426(9) 1 calc R . P D 2
C65 C -0.1919(5) 0.8849(12) 0.4828(18) 0.038(3) Uani 0.426(9) 1 d G U P D 2
C64 C -0.1574(6) 0.8682(9) 0.4597(15) 0.042(3) Uani 0.426(9) 1 d DG U P D 2
H64 H -0.149638 0.825392 0.462016 0.050 Uiso 0.426(9) 1 calc R . P D 2
C20 C 0.2608(8) 0.6120(19) -0.186(2) 0.118(7) Uani 0.53(2) 1 d D U P B 1
H20A H 0.276474 0.604148 -0.226207 0.178 Uiso 0.53(2) 1 calc GR . P B 1
H20B H 0.255566 0.571855 -0.162035 0.178 Uiso 0.53(2) 1 calc GR . P B 1
H20C H 0.273344 0.640527 -0.152714 0.178 Uiso 0.53(2) 1 calc GR . P B 1
C14 C 0.1428(15) 0.284(3) 0.274(3) 0.129(9) Uani 0.230(15) 1 d D U P A 1
H14A H 0.124606 0.292810 0.236992 0.193 Uiso 0.230(15) 1 d R . P A 1
H14B H 0.152856 0.323910 0.291512 0.193 Uiso 0.230(15) 1 d R . P A 1
H14C H 0.131366 0.260810 0.312252 0.193 Uiso 0.230(15) 1 d R . P A 1
C22 C 0.0828(10) 0.5961(16) -0.098(2) 0.126(7) Uani 0.556(18) 1 d D U P C 1
H22A H 0.108232 0.596775 -0.112660 0.189 Uiso 0.556(18) 1 calc GR . P C 1
H22B H 0.066690 0.602038 -0.138455 0.189 Uiso 0.556(18) 1 calc GR . P C 1
H22C H 0.077435 0.555389 -0.075305 0.189 Uiso 0.556(18) 1 calc GR . P C 1
C23 C 0.0426(5) 0.6740(17) -0.014(2) 0.124(8) Uani 0.556(18) 1 d D U P C 1
H23A H 0.039787 0.656199 0.033626 0.185 Uiso 0.556(18) 1 calc GR . P C 1
H23B H 0.021487 0.662395 -0.042779 0.185 Uiso 0.556(18) 1 calc GR . P C 1
H23C H 0.044308 0.720181 -0.010438 0.185 Uiso 0.556(18) 1 calc GR . P C 1
O22 O 0.0823(6) 0.8079(10) 0.0200(10) 0.061(4) Uani 0.5 1 d . U P E 3
H22G H 0.080777 0.793493 0.068726 0.091 Uiso 0.5 1 d R . P E 3
H22H H 0.058597 0.807313 0.018016 0.091 Uiso 0.5 1 d R . P E 3
O23 O 0.1489(6) 0.8223(9) 0.1467(9) 0.061(4) Uani 0.5 1 d . U P F 4
H23G H 0.149117 0.801362 0.186114 0.091 Uiso 0.5 1 d R . P F 4
H23H H 0.131387 0.808332 0.119864 0.091 Uiso 0.5 1 d R . P F 4
C24A C 0.1092(4) 0.6833(10) -0.0395(16) 0.102(4) Uani 0.444(18) 1 d D U P C 2
H24A H 0.101946 0.706769 0.000624 0.123 Uiso 0.444(18) 1 calc R . P C 2
N4A N 0.0811(7) 0.6691(12) -0.0942(16) 0.112(5) Uani 0.444(18) 1 d D U P C 2
C23A C 0.0441(6) 0.695(2) -0.077(2) 0.121(7) Uani 0.444(18) 1 d D U P C 2
H23D H 0.045476 0.719084 -0.033164 0.181 Uiso 0.444(18) 1 calc GR . P C 2
H23E H 0.026773 0.660075 -0.071961 0.181 Uiso 0.444(18) 1 calc GR . P C 2
H23F H 0.035819 0.722971 -0.115281 0.181 Uiso 0.444(18) 1 calc GR . P C 2
C22A C 0.0955(13) 0.632(2) -0.155(2) 0.126(8) Uani 0.444(18) 1 d D U P C 2
H22D H 0.099323 0.660189 -0.195086 0.190 Uiso 0.444(18) 1 calc GR . P C 2
H22E H 0.077889 0.598972 -0.168204 0.190 Uiso 0.444(18) 1 calc GR . P C 2
H22F H 0.118689 0.612142 -0.141498 0.190 Uiso 0.444(18) 1 calc GR . P C 2
C13A C 0.1758(4) 0.1896(6) 0.2035(9) 0.097(4) Uani 0.770(15) 1 d D U P A 2
H13A H 0.155839 0.198918 0.173040 0.116 Uiso 0.770(15) 1 calc R . P A 2
N2A N 0.1718(5) 0.1892(7) 0.2814(10) 0.110(4) Uani 0.770(15) 1 d D U P A 2
C15A C 0.2067(7) 0.1734(14) 0.3196(13) 0.138(8) Uani 0.770(15) 1 d D U P A 2
H15D H 0.216146 0.132990 0.302182 0.208 Uiso 0.770(15) 1 calc GR . P A 2
H15E H 0.201992 0.169976 0.370087 0.208 Uiso 0.770(15) 1 calc GR . P A 2
H15F H 0.224654 0.206809 0.311378 0.208 Uiso 0.770(15) 1 calc GR . P A 2
C14A C 0.1340(6) 0.2048(13) 0.3050(13) 0.144(8) Uani 0.770(15) 1 d D U P A 2
H14D H 0.120194 0.223346 0.265751 0.216 Uiso 0.770(15) 1 calc GR . P A 2
H14E H 0.135205 0.235055 0.343950 0.216 Uiso 0.770(15) 1 calc GR . P A 2
H14F H 0.121815 0.166034 0.320681 0.216 Uiso 0.770(15) 1 calc GR . P A 2
N5A N 0.2380(8) 0.6195(13) -0.2090(14) 0.114(5) Uani 0.47(2) 1 d D U P B 2
C21A C 0.2133(14) 0.659(2) -0.255(2) 0.116(7) Uani 0.47(2) 1 d D U P B 2
H21D H 0.234762 0.685542 -0.260532 0.175 Uiso 0.47(2) 1 d R . P B 2
H21E H 0.196622 0.678252 -0.221182 0.175 Uiso 0.47(2) 1 d R . P B 2
H21F H 0.200842 0.653392 -0.300162 0.175 Uiso 0.47(2) 1 d R . P B 2
C19A C 0.2325(6) 0.6296(10) -0.1323(14) 0.111(4) Uani 0.47(2) 1 d D U P B 2
H19A H 0.249270 0.605126 -0.105346 0.134 Uiso 0.47(2) 1 calc R . P B 2
C20A C 0.2683(10) 0.5742(18) -0.2249(18) 0.118(8) Uani 0.47(2) 1 d D U P B 2
H20D H 0.291118 0.597741 -0.230781 0.177 Uiso 0.47(2) 1 calc GR . P B 2
H20E H 0.262580 0.551194 -0.268381 0.177 Uiso 0.47(2) 1 calc GR . P B 2
H20F H 0.271057 0.544116 -0.186063 0.177 Uiso 0.47(2) 1 calc GR . 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
C13 H13 0.9500 . ?
C13 N2 1.495(10) . ?
C13 O6 1.198(10) . ?
N2 C15 1.501(10) . ?
N2 C14 1.499(10) . ?
C15 H15A 0.9798 . ?
C15 H15B 0.9801 . ?
C15 H15C 0.9800 . ?
N5 C21 1.496(10) . ?
N5 C19 1.481(10) . ?
N5 C20 1.490(10) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C19 H19 0.9500 . ?
C19 O8 1.179(10) . ?
C24 H24 0.9500 . ?
C24 N4 1.488(10) . ?
C24 O9 1.197(10) . ?
N4 C22 1.495(10) . ?
N4 C23 1.497(10) . ?
C11 C12 1.440(7) . ?
C11 C10 1.436(7) . ?
C11 C9 1.48(3) . ?
C12 C12 1.446(10) 2 ?
C12 H12 0.9500 . ?
C10 C10 1.454(10) 2 ?
C10 H10 0.9500 . ?
C9 N1 1.33(3) . ?
C9 O3 1.25(3) . ?
C6 C5 1.349(16) . ?
C6 C7 1.403(18) . ?
C6 N1 1.446(16) . ?
C5 H5 0.9500 . ?
C5 C4 1.436(16) . ?
C4 C3 1.359(15) . ?
C4 C8 1.505(15) . ?
C3 H3 0.9500 . ?
C3 C2 1.401(15) . ?
C2 C7 1.387(17) . ?
C2 C1 1.494(16) . ?
C7 H7 0.9500 . ?
C8 O5 1.268(12) . ?
C8 O4 1.244(12) . ?
C1 Dy1 2.803(11) . ?
C1 O2 1.254(15) . ?
C1 O1 1.251(15) . ?
C25 Dy1 2.785(12) . ?
C25 O10 1.265(15) . ?
C25 O11 1.252(14) . ?
C25 C48 1.47(2) . ?
C25 C26 1.51(3) . ?
C32 O12 1.246(13) . ?
C32 O13 1.261(13) . ?
C32 C50 1.53(2) . ?
C32 C28 1.48(3) . ?
C47 Dy2 2.779(11) 2_565 ?
C47 O21 1.259(13) . ?
C47 O20 1.255(14) . ?
C47 C67 1.504(18) . ?
C47 C43 1.47(2) . ?
C46 O19 1.207(14) . ?
C46 O18 1.269(13) . ?
C46 C45 1.451(17) . ?
C46 C65 1.54(2) . ?
C16 H16 0.9500 . ?
C16 N3 1.462(9) . ?
C16 O7 1.202(9) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 N3 1.487(9) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 N3 1.485(10) . ?
Dy1 O2 2.445(9) . ?
Dy1 O1 2.395(9) . ?
Dy1 O9 2.299(12) . ?
Dy1 O10 2.450(8) . ?
Dy1 O11 2.367(9) . ?
Dy1 O8 2.345(14) . ?
Dy1 O19 2.302(9) 8_565 ?
Dy1 O18 2.257(8) 2 ?
Dy2 O5 2.384(7) . ?
Dy2 O4 2.292(8) 7 ?
Dy2 O12 2.306(7) 4_545 ?
Dy2 O13 2.332(8) 6_565 ?
Dy2 O21 2.423(8) 2_545 ?
Dy2 O20 2.419(8) 2_545 ?
Dy2 O6 2.409(10) . ?
Dy2 O7 2.417(10) . ?
N1 H1 0.8800 . ?
O9 C24A 1.197(10) . ?
O8 C19A 1.188(10) . ?
O6 C13A 1.195(9) . ?
C55 C56 1.3900 . ?
C55 C60 1.3900 . ?
C55 C54 1.493(16) . ?
C56 H56 0.9500 . ?
C56 C57 1.3900 . ?
C57 H57 0.9500 . ?
C57 C58 1.3900 . ?
C58 C59 1.3900 . ?
C58 C61 1.513(16) . ?
C59 H59 0.9500 . ?
C59 C60 1.3900 . ?
C60 H60 0.9500 . ?
C54 N7 1.321(19) . ?
C54 O15 1.40(2) . ?
N7 H7A 0.8800 . ?
N7 C52 1.439(12) . ?
C52 C53 1.3900 . ?
C52 C51 1.3900 . ?
C53 H53 0.9500 . ?
C53 C48 1.3900 . ?
C48 C49 1.3900 . ?
C49 H49 0.9500 . ?
C49 C50 1.3900 . ?
C50 C51 1.3900 . ?
C51 H51 0.9500 . ?
C61 N9 1.297(19) . ?
C61 O17 1.38(2) . ?
N9 H9 0.8800 . ?
N9 C62 1.428(11) . ?
C62 C68 1.3900 . ?
C62 C63 1.3900 . ?
C68 H68 0.9500 . ?
C68 C67 1.3900 . ?
C67 C44 1.3900 . ?
C44 H44 0.9500 . ?
C44 C45 1.3900 . ?
C45 C63 1.3900 . ?
C63 H63 0.9500 . ?
C34 C39 1.3900 . ?
C34 C35 1.3900 . ?
C34 C33 1.501(17) . ?
C39 H39 0.9500 . ?
C39 C38 1.3900 . ?
C38 H38 0.9500 . ?
C38 C37 1.3900 . ?
C37 C36 1.3900 . ?
C37 C40 1.505(17) . ?
C36 H36 0.9500 . ?
C36 C35 1.3900 . ?
C35 H35 0.9500 . ?
C33 N6 1.33(2) . ?
C33 O14 1.39(2) . ?
N6 H6 0.8800 . ?
N6 C30 1.433(12) . ?
C30 C31 1.3900 . ?
C30 C29 1.3900 . ?
C31 H31 0.9500 . ?
C31 C26 1.3900 . ?
C26 C27 1.3900 . ?
C27 H27 0.9500 . ?
C27 C28 1.3900 . ?
C28 C29 1.3900 . ?
C29 H29 0.9500 . ?
C40 N8 1.31(2) . ?
C40 O16 1.41(2) . ?
N8 H8 0.8800 . ?
N8 C41 1.432(12) . ?
C41 C42 1.3900 . ?
C41 C64 1.3900 . ?
C42 H42 0.9500 . ?
C42 C43 1.3900 . ?
C43 C66 1.3900 . ?
C66 H66 0.9500 . ?
C66 C65 1.3900 . ?
C65 C64 1.3900 . ?
C64 H64 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C14 H14A 0.9799 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
O22 H22G 0.9781 . ?
O22 H22H 0.8706 . ?
O23 H23G 0.8699 . ?
O23 H23H 0.8696 . ?
C24A H24A 0.9500 . ?
C24A N4A 1.491(10) . ?
N4A C23A 1.502(10) . ?
N4A C22A 1.499(10) . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C13A H13A 0.9500 . ?
C13A N2A 1.491(10) . ?
N2A C15A 1.501(10) . ?
N2A C14A 1.500(10) . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
N5A C21A 1.498(10) . ?
N5A C19A 1.491(10) . ?
N5A C20A 1.500(10) . ?
C21A H21D 0.9797 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C19A H19A 0.9500 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C13 H13 125.3 . . ?
O6 C13 H13 125.3 . . ?
O6 C13 N2 109.5(11) . . ?
C13 N2 C15 113.2(10) . . ?
C13 N2 C14 133.9(16) . . ?
C14 N2 C15 112.9(10) . . ?
N2 C15 H15A 109.6 . . ?
N2 C15 H15B 109.6 . . ?
N2 C15 H15C 109.3 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C19 N5 C21 114.2(10) . . ?
C19 N5 C20 115.3(11) . . ?
C20 N5 C21 130.6(16) . . ?
N5 C21 H21A 109.5 . . ?
N5 C21 H21B 109.5 . . ?
N5 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N5 C19 H19 121.6 . . ?
O8 C19 N5 116.7(19) . . ?
O8 C19 H19 121.6 . . ?
N4 C24 H24 118.0 . . ?
O9 C24 H24 118.0 . . ?
O9 C24 N4 124.0(19) . . ?
C24 N4 C22 113.8(10) . . ?
C24 N4 C23 114.2(10) . . ?
C22 N4 C23 132.0(16) . . ?
C12 C11 C9 115.0(15) . . ?
C10 C11 C12 122.4(18) . . ?
C10 C11 C9 121.8(16) . . ?
C11 C12 C12 118.1(9) . 2 ?
C11 C12 H12 121.0 . . ?
C12 C12 H12 121.0 2 . ?
C11 C10 C10 116.0(12) . 2 ?
C11 C10 H10 122.0 . . ?
C10 C10 H10 122.0 2 . ?
N1 C9 C11 119.8(19) . . ?
O3 C9 C11 116(2) . . ?
O3 C9 N1 124(2) . . ?
C5 C6 C7 122.0(11) . . ?
C5 C6 N1 121.6(11) . . ?
C7 C6 N1 116.2(10) . . ?
C6 C5 H5 120.9 . . ?
C6 C5 C4 118.3(11) . . ?
C4 C5 H5 120.9 . . ?
C5 C4 C8 118.4(9) . . ?
C3 C4 C5 120.9(10) . . ?
C3 C4 C8 120.6(10) . . ?
C4 C3 H3 120.4 . . ?
C4 C3 C2 119.2(10) . . ?
C2 C3 H3 120.4 . . ?
C3 C2 C1 120.3(10) . . ?
C7 C2 C3 120.9(11) . . ?
C7 C2 C1 118.7(11) . . ?
C6 C7 H7 120.8 . . ?
C2 C7 C6 118.4(10) . . ?
C2 C7 H7 120.8 . . ?
O5 C8 C4 116.6(9) . . ?
O4 C8 C4 118.0(9) . . ?
O4 C8 O5 125.5(10) . . ?
C2 C1 Dy1 176.9(9) . . ?
O2 C1 C2 121.6(11) . . ?
O2 C1 Dy1 60.6(6) . . ?
O1 C1 C2 119.5(11) . . ?
O1 C1 Dy1 58.3(6) . . ?
O1 C1 O2 118.9(11) . . ?
O10 C25 Dy1 61.6(6) . . ?
O10 C25 C48 119.3(13) . . ?
O10 C25 C26 122.4(15) . . ?
O11 C25 Dy1 57.8(6) . . ?
O11 C25 O10 119.4(11) . . ?
O11 C25 C48 121.3(14) . . ?
O11 C25 C26 118.0(16) . . ?
C48 C25 Dy1 178.0(13) . . ?
C26 C25 Dy1 174.3(15) . . ?
O12 C32 O13 124.6(11) . . ?
O12 C32 C50 115.6(13) . . ?
O12 C32 C28 118.2(16) . . ?
O13 C32 C50 119.7(13) . . ?
O13 C32 C28 117.2(16) . . ?
O21 C47 Dy2 60.6(6) . 2_565 ?
O21 C47 C67 124.3(12) . . ?
O21 C47 C43 115.4(13) . . ?
O20 C47 Dy2 60.4(6) . 2_565 ?
O20 C47 O21 120.6(10) . . ?
O20 C47 C67 114.8(11) . . ?
O20 C47 C43 124.0(13) . . ?
C67 C47 Dy2 174.9(10) . 2_565 ?
O19 C46 O18 124.1(11) . . ?
O19 C46 C45 121.0(11) . . ?
O19 C46 C65 115.9(12) . . ?
O18 C46 C45 114.8(11) . . ?
O18 C46 C65 119.8(12) . . ?
N3 C16 H16 121.3 . . ?
O7 C16 H16 121.3 . . ?
O7 C16 N3 117.5(12) . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C18 H18A 109.5 . . ?
N3 C18 H18B 109.5 . . ?
N3 C18 H18C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C17 H17A 109.5 . . ?
N3 C17 H17B 109.5 . . ?
N3 C17 H17C 109.5 . . ?
C25 Dy1 C1 99.3(4) . . ?
O2 Dy1 C1 26.5(3) . . ?
O2 Dy1 C25 123.6(4) . . ?
O2 Dy1 O10 124.7(3) . . ?
O1 Dy1 C1 26.4(3) . . ?
O1 Dy1 C25 74.5(3) . . ?
O1 Dy1 O2 52.9(3) . . ?
O1 Dy1 O10 72.1(3) . . ?
O9 Dy1 C1 83.7(4) . . ?
O9 Dy1 C25 104.8(4) . . ?
O9 Dy1 O2 87.9(4) . . ?
O9 Dy1 O1 81.6(4) . . ?
O9 Dy1 O10 77.9(4) . . ?
O9 Dy1 O11 131.3(4) . . ?
O9 Dy1 O8 76.1(5) . . ?
O9 Dy1 O19 151.7(4) . 8_565 ?
O10 Dy1 C1 98.3(3) . . ?
O10 Dy1 C25 27.0(3) . . ?
O11 Dy1 C1 98.1(4) . . ?
O11 Dy1 C25 26.6(3) . . ?
O11 Dy1 O2 114.7(4) . . ?
O11 Dy1 O1 80.0(4) . . ?
O11 Dy1 O10 53.6(3) . . ?
O8 Dy1 C1 101.2(4) . . ?
O8 Dy1 C25 159.5(4) . . ?
O8 Dy1 O2 76.8(4) . . ?
O8 Dy1 O1 125.4(4) . . ?
O8 Dy1 O10 145.3(4) . . ?
O8 Dy1 O11 148.3(4) . . ?
O19 Dy1 C1 96.1(3) 8_565 . ?
O19 Dy1 C25 103.1(4) 8_565 . ?
O19 Dy1 O2 80.3(3) 8_565 . ?
O19 Dy1 O1 110.2(4) 8_565 . ?
O19 Dy1 O10 129.8(3) 8_565 . ?
O19 Dy1 O11 76.9(3) 8_565 . ?
O19 Dy1 O8 76.3(5) 8_565 . ?
O18 Dy1 C1 172.2(4) 2 . ?
O18 Dy1 C25 80.2(3) 2 . ?
O18 Dy1 O2 156.0(3) 2 . ?
O18 Dy1 O1 149.6(3) 2 . ?
O18 Dy1 O9 88.9(4) 2 . ?
O18 Dy1 O10 77.6(3) 2 . ?
O18 Dy1 O11 84.9(4) 2 . ?
O18 Dy1 O8 79.3(4) 2 . ?
O18 Dy1 O19 91.7(3) 2 8_565 ?
O5 Dy2 C47 113.8(3) . 2_545 ?
O5 Dy2 O21 88.5(3) . 2_545 ?
O5 Dy2 O20 136.3(3) . 2_545 ?
O5 Dy2 O6 73.3(3) . . ?
O5 Dy2 O7 139.4(3) . . ?
O4 Dy2 C47 108.3(3) 7 2_545 ?
O4 Dy2 O5 124.5(3) 7 . ?
O4 Dy2 O12 76.5(3) 7 4_545 ?
O4 Dy2 O13 79.7(3) 7 6_565 ?
O4 Dy2 O21 133.9(3) 7 2_545 ?
O4 Dy2 O20 81.8(3) 7 2_545 ?
O4 Dy2 O6 142.2(3) 7 . ?
O4 Dy2 O7 79.8(3) 7 . ?
O12 Dy2 C47 158.2(3) 4_545 2_545 ?
O12 Dy2 O5 77.5(3) 4_545 . ?
O12 Dy2 O13 123.5(3) 4_545 6_565 ?
O12 Dy2 O21 147.8(3) 4_545 2_545 ?
O12 Dy2 O20 146.1(3) 4_545 2_545 ?
O12 Dy2 O6 75.9(3) 4_545 . ?
O12 Dy2 O7 78.0(3) 4_545 . ?
O13 Dy2 C47 78.2(3) 6_565 2_545 ?
O13 Dy2 O5 75.4(3) 6_565 . ?
O13 Dy2 O21 79.1(3) 6_565 2_545 ?
O13 Dy2 O20 76.6(3) 6_565 2_545 ?
O13 Dy2 O6 137.7(3) 6_565 . ?
O13 Dy2 O7 145.1(3) 6_565 . ?
O21 Dy2 C47 26.9(3) 2_545 2_545 ?
O20 Dy2 C47 26.8(3) 2_545 2_545 ?
O20 Dy2 O21 53.6(3) 2_545 2_545 ?
O6 Dy2 C47 89.2(3) . 2_545 ?
O6 Dy2 O21 72.4(3) . 2_545 ?
O6 Dy2 O20 108.5(3) . 2_545 ?
O6 Dy2 O7 69.6(4) . . ?
O7 Dy2 C47 81.9(3) . 2_545 ?
O7 Dy2 O21 95.5(3) . 2_545 ?
O7 Dy2 O20 72.7(3) . 2_545 ?
C9 N1 C6 127.4(14) . . ?
C9 N1 H1 116.3 . . ?
C6 N1 H1 116.3 . . ?
C16 N3 C18 116.4(12) . . ?
C16 N3 C17 121.3(14) . . ?
C17 N3 C18 122.3(15) . . ?
C8 O5 Dy2 116.5(7) . . ?
C8 O4 Dy2 170.0(8) . 7 ?
C1 O2 Dy1 92.9(7) . . ?
C1 O1 Dy1 95.3(7) . . ?
C24 O9 Dy1 126.7(13) . . ?
C24A O9 Dy1 140.4(17) . . ?
C25 O10 Dy1 91.4(7) . . ?
C25 O11 Dy1 95.7(8) . . ?
C32 O12 Dy2 139.4(7) . 4 ?
C32 O13 Dy2 137.0(7) . 6_566 ?
C19 O8 Dy1 140.6(16) . . ?
C19A O8 Dy1 143.8(19) . . ?
C47 O21 Dy2 92.5(7) . 2_565 ?
C47 O20 Dy2 92.8(7) . 2_565 ?
C46 O19 Dy1 150.4(9) . 8_466 ?
C46 O18 Dy1 157.4(9) . 2 ?
C13 O6 Dy2 114.1(10) . . ?
C13A O6 Dy2 130.8(11) . . ?
C16 O7 Dy2 129.1(9) . . ?
C56 C55 C60 120.0 . . ?
C56 C55 C54 119.6(7) . . ?
C60 C55 C54 120.0(7) . . ?
C55 C56 H56 120.0 . . ?
C55 C56 C57 120.0 . . ?
C57 C56 H56 120.0 . . ?
C56 C57 H57 120.0 . . ?
C58 C57 C56 120.0 . . ?
C58 C57 H57 120.0 . . ?
C57 C58 C59 120.0 . . ?
C57 C58 C61 119.3(6) . . ?
C59 C58 C61 120.7(6) . . ?
C58 C59 H59 120.0 . . ?
C60 C59 C58 120.0 . . ?
C60 C59 H59 120.0 . . ?
C55 C60 H60 120.0 . . ?
C59 C60 C55 120.0 . . ?
C59 C60 H60 120.0 . . ?
N7 C54 C55 120.9(13) . . ?
N7 C54 O15 121.8(16) . . ?
O15 C54 C55 117.2(13) . . ?
C54 N7 H7A 119.9 . . ?
C54 N7 C52 120.2(12) . . ?
C52 N7 H7A 119.9 . . ?
C53 C52 N7 119.7(7) . . ?
C53 C52 C51 120.0 . . ?
C51 C52 N7 120.2(7) . . ?
C52 C53 H53 120.0 . . ?
C48 C53 C52 120.0 . . ?
C48 C53 H53 120.0 . . ?
C53 C48 C25 122.9(16) . . ?
C53 C48 C49 120.0 . . ?
C49 C48 C25 117.1(16) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 C48 120.0 . . ?
C50 C49 H49 120.0 . . ?
C49 C50 C32 122.8(15) . . ?
C49 C50 C51 120.0 . . ?
C51 C50 C32 117.2(15) . . ?
C52 C51 H51 120.0 . . ?
C50 C51 C52 120.0 . . ?
C50 C51 H51 120.0 . . ?
N9 C61 C58 118.0(13) . . ?
N9 C61 O17 127.8(16) . . ?
O17 C61 C58 114.2(12) . . ?
C61 N9 H9 114.6 . . ?
C61 N9 C62 130.8(13) . . ?
C62 N9 H9 114.6 . . ?
C68 C62 N9 122.0(7) . . ?
C68 C62 C63 120.0 . . ?
C63 C62 N9 118.0(7) . . ?
C62 C68 H68 120.0 . . ?
C67 C68 C62 120.0 . . ?
C67 C68 H68 120.0 . . ?
C68 C67 C47 113.6(11) . . ?
C44 C67 C47 126.2(11) . . ?
C44 C67 C68 120.0 . . ?
C67 C44 H44 120.0 . . ?
C67 C44 C45 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 C46 115.3(11) . . ?
C44 C45 C63 120.0 . . ?
C63 C45 C46 124.6(11) . . ?
C62 C63 H63 120.0 . . ?
C45 C63 C62 120.0 . . ?
C45 C63 H63 120.0 . . ?
C39 C34 C35 120.0 . . ?
C39 C34 C33 120.0(7) . . ?
C35 C34 C33 119.9(7) . . ?
C34 C39 H39 120.0 . . ?
C38 C39 C34 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C38 H38 120.0 . . ?
C39 C38 C37 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C37 C36 120.0 . . ?
C38 C37 C40 120.7(7) . . ?
C36 C37 C40 119.3(7) . . ?
C37 C36 H36 120.0 . . ?
C37 C36 C35 120.0 . . ?
C35 C36 H36 120.0 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0 . . ?
C36 C35 H35 120.0 . . ?
N6 C33 C34 119.4(15) . . ?
N6 C33 O14 124.6(17) . . ?
O14 C33 C34 116.0(14) . . ?
C33 N6 H6 118.7 . . ?
C33 N6 C30 122.5(14) . . ?
C30 N6 H6 118.7 . . ?
C31 C30 N6 119.3(8) . . ?
C31 C30 C29 120.0 . . ?
C29 C30 N6 120.7(8) . . ?
C30 C31 H31 120.0 . . ?
C26 C31 C30 120.0 . . ?
C26 C31 H31 120.0 . . ?
C31 C26 C25 116.8(19) . . ?
C31 C26 C27 120.0 . . ?
C27 C26 C25 123(2) . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C32 118(2) . . ?
C29 C28 C32 122(2) . . ?
C29 C28 C27 120.0 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29 120.0 . . ?
N8 C40 C37 117.8(15) . . ?
N8 C40 O16 127.0(17) . . ?
O16 C40 C37 114.8(14) . . ?
C40 N8 H8 116.2 . . ?
C40 N8 C41 127.7(15) . . ?
C41 N8 H8 116.2 . . ?
C42 C41 N8 120.1(7) . . ?
C42 C41 C64 120.0 . . ?
C64 C41 N8 119.9(7) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C43 C47 128.6(15) . . ?
C42 C43 C66 120.0 . . ?
C66 C43 C47 111.4(15) . . ?
C43 C66 H66 120.0 . . ?
C65 C66 C43 120.0 . . ?
C65 C66 H66 120.0 . . ?
C66 C65 C46 126.8(14) . . ?
C66 C65 C64 120.0 . . ?
C64 C65 C46 113.2(14) . . ?
C41 C64 H64 120.0 . . ?
C65 C64 C41 120.0 . . ?
C65 C64 H64 120.0 . . ?
N5 C20 H20A 109.5 . . ?
N5 C20 H20B 109.5 . . ?
N5 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
N2 C14 H14C 109.4 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C22 H22A 109.5 . . ?
N4 C22 H22B 109.5 . . ?
N4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N4 C23 H23A 109.5 . . ?
N4 C23 H23B 109.5 . . ?
N4 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
H22G O22 H22H 88.3 . . ?
H23G O23 H23H 109.5 . . ?
O9 C24A H24A 117.9 . . ?
O9 C24A N4A 124(2) . . ?
N4A C24A H24A 117.9 . . ?
C24A N4A C23A 113.4(10) . . ?
C24A N4A C22A 113.4(11) . . ?
C22A N4A C23A 133.2(17) . . ?
N4A C23A H23D 109.5 . . ?
N4A C23A H23E 109.5 . . ?
N4A C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
N4A C22A H22D 109.5 . . ?
N4A C22A H22E 109.5 . . ?
N4A C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
O6 C13A H13A 121.7 . . ?
O6 C13A N2A 116.6(14) . . ?
N2A C13A H13A 121.7 . . ?
C13A N2A C15A 113.0(10) . . ?
C13A N2A C14A 113.3(10) . . ?
C14A N2A C15A 133.7(15) . . ?
N2A C15A H15D 109.5 . . ?
N2A C15A H15E 109.5 . . ?
N2A C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
N2A C14A H14D 109.5 . . ?
N2A C14A H14E 109.5 . . ?
N2A C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C21A N5A C20A 132.9(16) . . ?
C19A N5A C21A 113.7(11) . . ?
C19A N5A C20A 113.3(10) . . ?
N5A C21A H21D 84.4 . . ?
N5A C21A H21E 103.6 . . ?
N5A C21A H21F 136.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
O8 C19A N5A 138(3) . . ?
O8 C19A H19A 110.9 . . ?
N5A C19A H19A 110.9 . . ?
N5A C20A H20D 109.5 . . ?
N5A C20A H20E 109.5 . . ?
N5A C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 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
N2 C13 O6 Dy2 -131.9(16) . . . . ?
N5 C19 O8 Dy1 -171.5(14) . . . . ?
C21 N5 C19 O8 -180.0(3) . . . . ?
N4 C24 O9 Dy1 -146.0(13) . . . . ?
C11 C9 N1 C6 -176.5(18) . . . . ?
C12 C11 C10 C10 -24(5) . . . 2 ?
C12 C11 C9 N1 -169(2) . . . . ?
C12 C11 C9 O3 5(4) . . . . ?
C10 C11 C12 C12 8(5) . . . 2 ?
C10 C11 C9 N1 1(4) . . . . ?
C10 C11 C9 O3 176(3) . . . . ?
C9 C11 C12 C12 179(4) . . . 2 ?
C9 C11 C10 C10 166(3) . . . 2 ?
C6 C5 C4 C3 3(2) . . . . ?
C6 C5 C4 C8 179.7(12) . . . . ?
C5 C6 C7 C2 6(2) . . . . ?
C5 C6 N1 C9 -14(3) . . . . ?
C5 C4 C3 C2 -0.3(19) . . . . ?
C5 C4 C8 O5 -8.6(17) . . . . ?
C5 C4 C8 O4 171.7(11) . . . . ?
C4 C3 C2 C7 0(2) . . . . ?
C4 C3 C2 C1 -176.3(12) . . . . ?
C4 C8 O5 Dy2 -161.6(7) . . . . ?
C3 C4 C8 O5 168.0(11) . . . . ?
C3 C4 C8 O4 -11.7(17) . . . . ?
C3 C2 C7 C6 -3(2) . . . . ?
C3 C2 C1 O2 15(2) . . . . ?
C3 C2 C1 O1 -166.2(13) . . . . ?
C2 C1 O2 Dy1 177.4(12) . . . . ?
C2 C1 O1 Dy1 -177.4(11) . . . . ?
C7 C6 C5 C4 -6(2) . . . . ?
C7 C6 N1 C9 170.4(19) . . . . ?
C7 C2 C1 O2 -161.9(14) . . . . ?
C7 C2 C1 O1 17(2) . . . . ?
C8 C4 C3 C2 -176.8(11) . . . . ?
C1 C2 C7 C6 173.7(14) . . . . ?
C25 C48 C49 C50 -179(2) . . . . ?
C25 C26 C27 C28 178(3) . . . . ?
C32 C50 C51 C52 -177(2) . . . . ?
C32 C28 C29 C30 -175(3) . . . . ?
C47 C67 C44 C45 175.2(18) . . . . ?
C47 C43 C66 C65 -179(2) . . . . ?
C46 C45 C63 C62 177(2) . . . . ?
C46 C65 C64 C41 -178(3) . . . . ?
Dy1 O9 C24A N4A -178.3(14) . . . . ?
Dy1 O8 C19A N5A 167(2) . . . . ?
Dy2 O6 C13A N2A -177.0(8) . . . . ?
N1 C6 C5 C4 178.6(13) . . . . ?
N1 C6 C7 C2 -178.4(13) . . . . ?
N3 C16 O7 Dy2 169.9(8) . . . . ?
O3 C9 N1 C6 9(4) . . . . ?
O4 C8 O5 Dy2 18.0(15) . . . . ?
O2 C1 O1 Dy1 1.7(15) . . . . ?
O1 C1 O2 Dy1 -1.6(15) . . . . ?
O9 C24 N4 C22 -0.1(3) . . . . ?
O9 C24 N4 C23 -180.0(3) . . . . ?
O9 C24A N4A C23A 179.98(18) . . . . ?
O9 C24A N4A C22A 0.0(3) . . . . ?
O10 C25 O11 Dy1 0.5(13) . . . . ?
O10 C25 C48 C53 -7(2) . . . . ?
O10 C25 C48 C49 172.2(12) . . . . ?
O10 C25 C26 C31 -4(3) . . . . ?
O10 C25 C26 C27 177.7(15) . . . . ?
O11 C25 O10 Dy1 -0.5(12) . . . . ?
O11 C25 C48 C53 171.9(12) . . . . ?
O11 C25 C48 C49 -9(2) . . . . ?
O11 C25 C26 C31 -179.2(12) . . . . ?
O11 C25 C26 C27 3(3) . . . . ?
O12 C32 O13 Dy2 -9.5(19) . . . 6_566 ?
O12 C32 C50 C49 -1(2) . . . . ?
O12 C32 C50 C51 175.9(10) . . . . ?
O12 C32 C28 C27 -8(3) . . . . ?
O12 C32 C28 C29 166.9(13) . . . . ?
O13 C32 O12 Dy2 52.5(18) . . . 4 ?
O13 C32 C50 C49 177.1(12) . . . . ?
O13 C32 C50 C51 -6(2) . . . . ?
O13 C32 C28 C27 173.9(14) . . . . ?
O13 C32 C28 C29 -11(3) . . . . ?
O21 C47 O20 Dy2 7.2(12) . . . 2_565 ?
O21 C47 C67 C68 -0.5(18) . . . . ?
O21 C47 C67 C44 -176.0(12) . . . . ?
O21 C47 C43 C42 3(3) . . . . ?
O21 C47 C43 C66 -178.6(13) . . . . ?
O20 C47 O21 Dy2 -7.2(12) . . . 2_565 ?
O20 C47 C67 C68 -175.2(10) . . . . ?
O20 C47 C67 C44 9(2) . . . . ?
O20 C47 C43 C42 -179.1(12) . . . . ?
O20 C47 C43 C66 0(2) . . . . ?
O19 C46 O18 Dy1 63(3) . . . 2 ?
O19 C46 C45 C44 -6(2) . . . . ?
O19 C46 C45 C63 177.1(11) . . . . ?
O19 C46 C65 C66 3(3) . . . . ?
O19 C46 C65 C64 -178.9(11) . . . . ?
O18 C46 O19 Dy1 -61(2) . . . 8_466 ?
O18 C46 C45 C44 176.9(10) . . . . ?
O18 C46 C45 C63 0(2) . . . . ?
O18 C46 C65 C66 179.1(15) . . . . ?
O18 C46 C65 C64 -3(2) . . . . ?
O6 C13 N2 C15 0.0(3) . . . . ?
O6 C13 N2 C14 180.0(4) . . . . ?
O6 C13A N2A C15A 0.1(3) . . . . ?
O6 C13A N2A C14A 180.0(2) . . . . ?
O7 C16 N3 C17 0.02(19) . . . . ?
C55 C56 C57 C58 0.0 . . . . ?
C55 C54 N7 C52 168.0(15) . . . . ?
C56 C55 C60 C59 0.0 . . . . ?
C56 C55 C54 N7 -169.3(15) . . . . ?
C56 C55 C54 O15 15(2) . . . . ?
C56 C57 C58 C59 0.0 . . . . ?
C56 C57 C58 C61 178.6(16) . . . . ?
C57 C58 C59 C60 0.0 . . . . ?
C57 C58 C61 N9 32.1(19) . . . . ?
C57 C58 C61 O17 -147.0(15) . . . . ?
C58 C59 C60 C55 0.0 . . . . ?
C58 C61 N9 C62 -172.1(14) . . . . ?
C59 C58 C61 N9 -149.3(15) . . . . ?
C59 C58 C61 O17 31.6(19) . . . . ?
C60 C55 C56 C57 0.0 . . . . ?
C60 C55 C54 N7 18(2) . . . . ?
C60 C55 C54 O15 -157.9(16) . . . . ?
C54 C55 C56 C57 -172.6(16) . . . . ?
C54 C55 C60 C59 172.5(16) . . . . ?
C54 N7 C52 C53 75.4(18) . . . . ?
C54 N7 C52 C51 -103.1(17) . . . . ?
N7 C52 C53 C48 -178.5(8) . . . . ?
N7 C52 C51 C50 178.5(8) . . . . ?
O15 C54 N7 C52 -16(2) . . . . ?
C52 C53 C48 C25 179(2) . . . . ?
C52 C53 C48 C49 0.0 . . . . ?
C53 C52 C51 C50 0.0 . . . . ?
C53 C48 C49 C50 0.0 . . . . ?
C48 C25 O10 Dy1 178.0(15) . . . . ?
C48 C25 O11 Dy1 -177.9(15) . . . . ?
C48 C49 C50 C32 177(2) . . . . ?
C48 C49 C50 C51 0.0 . . . . ?
C49 C50 C51 C52 0.0 . . . . ?
C50 C32 O12 Dy2 -129.3(16) . . . 4 ?
C50 C32 O13 Dy2 172.3(15) . . . 6_566 ?
C51 C52 C53 C48 0.0 . . . . ?
C61 C58 C59 C60 -178.6(16) . . . . ?
C61 N9 C62 C68 -34(2) . . . . ?
C61 N9 C62 C63 146.4(17) . . . . ?
N9 C62 C68 C67 -179.9(8) . . . . ?
N9 C62 C63 C45 179.9(8) . . . . ?
O17 C61 N9 C62 7(3) . . . . ?
C62 C68 C67 C47 -175.8(16) . . . . ?
C62 C68 C67 C44 0.0 . . . . ?
C68 C62 C63 C45 0.0 . . . . ?
C68 C67 C44 C45 0.0 . . . . ?
C67 C47 O21 Dy2 178.5(14) . . . 2_565 ?
C67 C47 O20 Dy2 -178.0(12) . . . 2_565 ?
C67 C44 C45 C46 -177.0(19) . . . . ?
C67 C44 C45 C63 0.0 . . . . ?
C44 C45 C63 C62 0.0 . . . . ?
C45 C46 O19 Dy1 122.1(18) . . . 8_466 ?
C45 C46 O18 Dy1 -120(2) . . . 2 ?
C63 C62 C68 C67 0.0 . . . . ?
C34 C39 C38 C37 0.0 . . . . ?
C34 C33 N6 C30 157.3(18) . . . . ?
C39 C34 C35 C36 0.0 . . . . ?
C39 C34 C33 N6 -143.7(19) . . . . ?
C39 C34 C33 O14 34(2) . . . . ?
C39 C38 C37 C36 0.0 . . . . ?
C39 C38 C37 C40 -178(2) . . . . ?
C38 C37 C36 C35 0.0 . . . . ?
C38 C37 C40 N8 -128.6(18) . . . . ?
C38 C37 C40 O16 58(2) . . . . ?
C37 C36 C35 C34 0.0 . . . . ?
C37 C40 N8 C41 171.8(15) . . . . ?
C36 C37 C40 N8 54(2) . . . . ?
C36 C37 C40 O16 -119(2) . . . . ?
C35 C34 C39 C38 0.0 . . . . ?
C35 C34 C33 N6 35(2) . . . . ?
C35 C34 C33 O14 -147.9(19) . . . . ?
C33 C34 C39 C38 178(2) . . . . ?
C33 C34 C35 C36 -178(2) . . . . ?
C33 N6 C30 C31 55(2) . . . . ?
C33 N6 C30 C29 -124(2) . . . . ?
N6 C30 C31 C26 -178.7(8) . . . . ?
N6 C30 C29 C28 178.7(9) . . . . ?
O14 C33 N6 C30 -20(3) . . . . ?
C30 C31 C26 C25 -178(3) . . . . ?
C30 C31 C26 C27 0.0 . . . . ?
C31 C30 C29 C28 0.0 . . . . ?
C31 C26 C27 C28 0.0 . . . . ?
C26 C25 O10 Dy1 -175.4(19) . . . . ?
C26 C25 O11 Dy1 175.6(18) . . . . ?
C26 C27 C28 C32 175(3) . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C28 C32 O12 Dy2 -126(2) . . . 4 ?
C28 C32 O13 Dy2 169(2) . . . 6_566 ?
C29 C30 C31 C26 0.0 . . . . ?
C40 C37 C36 C35 178(2) . . . . ?
C40 N8 C41 C42 138(2) . . . . ?
C40 N8 C41 C64 -42(2) . . . . ?
N8 C41 C42 C43 180.0(8) . . . . ?
N8 C41 C64 C65 -180.0(8) . . . . ?
O16 C40 N8 C41 -16(3) . . . . ?
C41 C42 C43 C47 179(3) . . . . ?
C41 C42 C43 C66 0.0 . . . . ?
C42 C41 C64 C65 0.0 . . . . ?
C42 C43 C66 C65 0.0 . . . . ?
C43 C47 O21 Dy2 171.2(16) . . . 2_565 ?
C43 C47 O20 Dy2 -171.1(18) . . . 2_565 ?
C43 C66 C65 C46 178(3) . . . . ?
C43 C66 C65 C64 0.0 . . . . ?
C66 C65 C64 C41 0.0 . . . . ?
C65 C46 O19 Dy1 115(2) . . . 8_466 ?
C65 C46 O18 Dy1 -113(2) . . . 2 ?
C64 C41 C42 C43 0.0 . . . . ?
C20 N5 C19 O8 0.0(4) . . . . ?
C21A N5A C19A O8 2(2) . . . . ?
C20A N5A C19A O8 179.7(3) . . . . ?

_shelx_SHELXL_version_number     2016/6
_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_Liang2
_database_code_depnum_ccdc_archive 'CCDC 1874600'
_audit_update_record             
;
2018-10-22 deposited with the CCDC.	2021-03-17 downloaded from the CCDC.
;
_audit_creation_date             2018-07-04
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H46 N7 O19 Sm2'
_chemical_formula_sum            'C48 H46 N7 O19 Sm2'
_chemical_formula_weight         1325.64
_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 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1640 3.4420 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   36.6398(14)
_cell_length_b                   21.2459(9)
_cell_length_c                   19.1182(9)
_cell_angle_alpha                90
_cell_angle_beta                 90.864(2)
_cell_angle_gamma                90
_cell_volume                     14880.8(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.620
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             5271
_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  0.0795
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            60727
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         25.391
_diffrn_reflns_theta_min         2.890
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8803
_reflns_number_total             13631
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         3.018
_refine_diff_density_min         -1.411
_refine_diff_density_rms         0.175
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     871
_refine_ls_number_reflns         13631
_refine_ls_number_restraints     1259
_refine_ls_R_factor_all          0.1139
_refine_ls_R_factor_gt           0.0703
_refine_ls_restrained_S_all      Infinity
_refine_ls_shift/su_max          0.135
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1099P)²+268.1089P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1806
_refine_ls_wR_factor_ref         0.2191
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C15-C17
 2.5 with sigma of 0.01
 C16A-C15A = C16-C15 = C20-C19 = C20A-C19A
 1.45 with sigma of 0.01
 C18A-C20A
 2.5 with sigma of 0.01
 O21A-N2A
 2.2 with sigma of 0.01
 N2-O21
 2.2 with sigma of 0.01
 O10A-C16A
 2.4 with sigma of 0.01
 O22-C44
 1.2 with sigma of 0.01
 O22-N4
 2.4 with sigma of 0.01
 C44-C45
 2.5 with sigma of 0.01
 C45-C46
 2.5 with sigma of 0.01
 C46-C44
 2.5 with sigma of 0.01
 C43A-C42A
 2.5 with sigma of 0.01
 N7A-C15 = O16-C20 = O10-C15 = N6-C20
 1.2 with sigma of 0.01
 N7A-C14 = N7-C14 = N6-C21 = N6A-C21
 1.45 with sigma of 0
 N7-C14 = N7A-C14 = N6-C21 = N6A-C21
 1.45 with sigma of 0.01
 O10A-C15A = O10-C15 = N7A-C15 = N7-C15A = N6-C20 = O16-C20 = O16A-C20A = N6A-
 C20A
 1.3 with sigma of 0.01
 O4-N3
 2.23 with sigma of 0.01
 O20A-C38A = O20-C38
 1.2 with sigma of 0.01
 N5-C38 = N5A-C38A = N5-C47 = N5A-C47A = N5-C39 = N5A-C39A
 1.5 with sigma of 0.01
 C38-C47
 2.5 with sigma of 0.01
 C47A-C38A
 2.5 with sigma of 0.01
 C39-C47
 2.5 with sigma of 0.01
 C47A-C39A
 2.5 with sigma of 0.01
 O21-C41
 1.2 with sigma of 0.01
 O21A-C41A = O21-C41
 1.2 with sigma of 0.01
 C43-C42
 2.5 with sigma of 0.01
 C42-C41 = C43-C41
 2.5 with sigma of 0.01
 N2-C41 = N2A-C41A = N2A-C43A = N2A-C42A = N2-C42 = N2-C43
 1.5 with sigma of 0.01
 N1-C37 = N1-C36 = N1-C35 = N5-C38 = N5-C47 = N5-C39 = N2-C43 = N2-C42 = N2-
 C41 = N4-C44 = N4-C45 = N4-C46
 1.5 with sigma of 0.01
3. Restrained planarity
 C15, C16, C30, C29, C19, C17, C18, C20
 with sigma of 0.01
 C15A, C16A, C30A, C17A, C18A, C29A, C19A, C20A
 with sigma of 0.01
 C16A, C15A, N7, O10A
 with sigma of 0.01
 C15, O10, N7A, C16
 with sigma of 0.01
 O16, C20, N6, C19
 with sigma of 0.01
 O20, C38, N5, C39, C47
 with sigma of 0.01
 O20A, C38A, N5A, C47A, C39A
 with sigma of 0.01
 O21A, C41A, N2A, C42A, C43A
 with sigma of 0.01
 O21, N2, C41, C42, C43
 with sigma of 0.01
 O21, C41, C43, C42, N2
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
O16 \\sim N7A \\sim O10 \\sim N6 \\sim C15 \\sim C30 \\sim C16 \\sim C17 \\sim
C18 \\sim C19 \\sim C29 \\sim C20 \\sim O16A \\sim N7 \\sim O10A \\sim N6A
\\sim C15A \\sim C30A \\sim C16A \\sim C17A \\sim C18A \\sim C19A \\sim C29A
\\sim C20A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
O20 \\sim N5 \\sim C39 \\sim C38 \\sim C47 \\sim O20A \\sim C38A \\sim N5A
\\sim C39A \\sim C47A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
O21 \\sim N2 \\sim C41 \\sim C42 \\sim C43 \\sim O21A \\sim C41A \\sim N2A
\\sim C43A \\sim C42A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O22) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(N4)
\\sim Ueq, Uanis(C46) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O16) \\sim Ueq, Uanis(N7A) \\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(N6)
\\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C16) \\sim Ueq,
Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C29)
\\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(O16A) \\sim Ueq, Uanis(N7) \\sim Ueq,
Uanis(O10A) \\sim Ueq, Uanis(N6A) \\sim Ueq, Uanis(C15A) \\sim Ueq, Uanis(C30A)
\\sim Ueq, Uanis(C16A) \\sim Ueq, Uanis(C17A) \\sim Ueq, Uanis(C18A) \\sim Ueq,
Uanis(C19A) \\sim Ueq, Uanis(C29A) \\sim Ueq, Uanis(C20A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(O4) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C6) \\sim
Ueq, Uanis(C7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(O20) \\sim Ueq, Uanis(N5) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C38)
\\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(O20A) \\sim Ueq, Uanis(C38A) \\sim Ueq,
Uanis(N5A) \\sim Ueq, Uanis(C39A) \\sim Ueq, Uanis(C47A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(O21) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C42)
\\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(O21A) \\sim Ueq, Uanis(C41A) \\sim Ueq,
Uanis(N2A) \\sim Ueq, Uanis(C43A) \\sim Ueq, Uanis(C42A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 O16, N7A, O10, N6, C15, C30, C16, C17, C18, C19, C29, C20, O16A, N7, O10A,
 N6A, C15A, C30A, C16A, C17A, C18A, C19A, C29A, C20A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O20, N5, C39, C38, C47, O20A, C38A, N5A, C39A, C47A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O21, N2, C41, C42, C43, O21A, C41A, N2A, C43A, C42A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
6. Others
 Sof(O16A)=Sof(N7)=Sof(H7B)=Sof(O10A)=Sof(N6A)=Sof(H6A)=Sof(C15A)=Sof(C30A)=
 Sof(H30A)=Sof(C16A)=Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(H18A)=Sof(C19A)=
 Sof(C29A)=Sof(H29A)=Sof(C20A)=1-FVAR(1)
 Sof(O16)=Sof(N7A)=Sof(H7A)=Sof(O10)=Sof(N6)=Sof(H6)=Sof(C15)=Sof(C30)=
 Sof(H30)=Sof(C16)=Sof(C17)=Sof(H17)=Sof(C18)=Sof(H18)=Sof(C19)=Sof(C29)=
 Sof(H29)=Sof(C20)=FVAR(1)
 Sof(O21A)=Sof(C41A)=Sof(H41A)=Sof(N2A)=Sof(C43A)=Sof(H43D)=Sof(H43E)=
 Sof(H43F)=Sof(C42A)=Sof(H42D)=Sof(H42E)=Sof(H42F)=1-FVAR(2)
 Sof(O21)=Sof(N2)=Sof(C41)=Sof(H41)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=
 Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=FVAR(2)
 Sof(O20A)=Sof(C38A)=Sof(H38A)=Sof(N5A)=Sof(C39A)=Sof(H39D)=Sof(H39E)=
 Sof(H39F)=Sof(C47A)=Sof(H47D)=Sof(H47E)=Sof(H47F)=1-FVAR(3)
 Sof(O20)=Sof(N5)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=Sof(C38)=Sof(H38)=
 Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=FVAR(3)
7.a Riding coordinates:
 C46(H46A,H46B,H46C), C42(H42A,H42B,H42C), C43A(H43D,H43E,H43F)
7.b Aromatic/amide H refined with riding coordinates:
 N7A(H7A), N3(H3), N6(H6), C3(H3A), C44(H44), C40(H40), C34(H34), C31(H31),
 C25(H25), C22(H22), C13(H13), C8(H8), C28(H28), C35(H35), C41(H41), C38(H38),
 C7(H7), C30(H30), C17(H17), C18(H18), C29(H29), N7(H7B), N6A(H6A), C30A(H30A),
 C17A(H17A), C18A(H18A), C29A(H29A), C41A(H41A), C38A(H38A), C0AA(H0AA)
7.c Fitted hexagon refined as free rotating group:
 C30(C16,C17,C18,C19,C29), C30A(C16A,C17A,C18A,C19A,C29A)
7.d Idealised Me refined as rotating group:
 C45(H45A,H45B,H45C), C39(H39A,H39B,H39C), C36(H36A,H36B,H36C), C37(H37A,H37B,
 H37C), C43(H43A,H43B,H43C), C47(H47A,H47B,H47C), C42A(H42D,H42E,H42F),
 C39A(H39D,H39E,H39F), C47A(H47D,H47E,H47F)
;
_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
Sm2 Sm 0.27172(2) 0.17548(2) 0.43789(2) 0.02513(4) Uani 1 1 d . . . . .
Sm1 Sm 0.30686(2) 0.67022(2) 0.47770(2) 0.03486(5) Uani 1 1 d . . . . .
O6 O 0.31576(7) 0.25850(12) 0.43179(14) 0.0383(7) Uani 1 1 d . . . . .
O16 O 0.56802(16) -0.23212(13) 0.35014(15) 0.1252(18) Uani 0.645(3) 1 d D U P A
1
O14 O 0.64954(7) -0.27621(12) 0.10088(14) 0.0367(7) Uani 1 1 d . . . . .
O5 O 0.28064(6) 0.31917(12) 0.49617(15) 0.0410(8) Uani 1 1 d . . . . .
O7 O 0.32163(6) 0.09919(11) 0.42988(14) 0.0382(7) Uani 1 1 d . . . . .
O12 O 0.73839(7) -0.24389(12) 0.38368(13) 0.0364(7) Uani 1 1 d . . . . .
O13 O 0.70251(7) -0.18290(12) 0.44740(15) 0.0424(8) Uani 1 1 d . . . . .
O8 O 0.27136(6) 0.06654(11) 0.47888(16) 0.0434(8) Uani 1 1 d . . . . .
O17 O 0.29952(8) -0.22634(12) 0.51104(16) 0.0497(9) Uani 1 1 d . . . . .
O18 O 0.25555(8) -0.15947(13) 0.53121(18) 0.0565(9) Uani 1 1 d . . . . .
O15 O 0.70511(8) -0.29266(17) 0.13863(17) 0.0642(10) Uani 1 1 d . . . . .
O1 O 0.30161(8) 0.55486(13) 0.4886(2) 0.0672(11) Uani 1 1 d . . . . .
O20 O 0.29446(8) 0.17830(8) 0.3185(3) 0.0670(10) Uani 0.657(6) 1 d D U P B 1
O19 O 0.22981(10) 0.11711(14) 0.36256(19) 0.0668(11) Uani 1 1 d . . . . .
O21 O 0.36237(7) 0.66303(6) 0.54188(4) 0.0894(11) Uani 0.608(5) 1 d D U P C 1
O2 O 0.33869(11) 0.59039(14) 0.41169(18) 0.0775(11) Uani 1 1 d . . . . .
N7A N 0.40393(2) -0.09571(2) 0.42057(2) 0.0500(10) Uani 0.645(3) 1 d D U P A 1
H7A H 0.4140 -0.1289 0.4380 0.060 Uiso 0.645(3) 1 calc R . P A 1
O22 O 0.28692(12) 0.6553(2) 0.59152(13) 0.0943(14) Uani 1 1 d D U . . .
N3 N 0.41273(10) 0.40275(14) 0.3358(2) 0.0629(11) Uani 1 1 d D U . . .
H3 H 0.4210 0.4366 0.3171 0.076 Uiso 1 1 calc R . . . .
O4 O 0.42006(14) 0.29823(16) 0.3353(4) 0.178(2) Uani 1 1 d D U . . .
O10 O 0.41615(12) -0.01263(12) 0.34893(14) 0.1016(17) Uani 0.645(3) 1 d D U P A
1
N6 N 0.58901(2) -0.15117(2) 0.30448(2) 0.0780(11) Uani 0.645(3) 1 d D U P A 1
H6 H 0.5879 -0.1117 0.2945 0.094 Uiso 0.645(3) 1 calc R . P A 1
N1 N 0.18703(10) 0.04826(14) 0.32054(16) 0.0857(17) Uani 1 1 d D . . . .
N5 N 0.32916(6) 0.19698(6) 0.22718(12) 0.0996(11) Uani 0.657(6) 1 d D U P B 1
N2 N 0.42261(6) 0.65416(8) 0.55280(6) 0.1156(11) Uani 0.608(5) 1 d D U P C 1
N4 N 0.27180(9) 0.6361(2) 0.71019(14) 0.137(2) Uani 1 1 d D U . . .
C10 C 0.30662(9) 0.31098(17) 0.4563(2) 0.0326(10) Uani 1 1 d . . . . .
C3 C 0.36767(10) 0.47073(18) 0.3862(2) 0.0494(12) Uani 1 1 d . . . . .
H3A H 0.3804 0.5052 0.3692 0.059 Uiso 1 1 calc R . . . .
C11 C 0.30328(10) 0.05609(15) 0.4552(2) 0.0309(10) Uani 1 1 d . . . . .
C9 C 0.32809(10) 0.36850(16) 0.4334(2) 0.0347(10) Uani 1 1 d . . . . .
C45 C 0.28354(14) 0.6567(3) 0.77974(15) 0.152(4) Uani 1 1 d D U . . .
H45A H 0.3097 0.6592 0.7817 0.228 Uiso 1 1 calc GR . . . .
H45B H 0.2753 0.6271 0.8140 0.228 Uiso 1 1 calc GR . . . .
H45C H 0.2733 0.6974 0.7893 0.228 Uiso 1 1 calc GR . . . .
C32 C 0.30973(10) -0.11910(17) 0.4872(2) 0.0339(10) Uani 1 1 d . . . . .
C44 C 0.29208(11) 0.6590(3) 0.65048(13) 0.133(2) Uani 1 1 d D U . . .
H44 H 0.3133 0.6808 0.6626 0.160 Uiso 1 1 calc R . . . .
C24 C 0.71039(10) -0.21197(18) 0.3928(2) 0.0335(10) Uani 1 1 d . . . . .
C46 C 0.23615(8) 0.6070(3) 0.7000(3) 0.236(5) Uani 1 1 d D U . . .
H46A H 0.2352 0.5651 0.7186 0.354 Uiso 1 1 d R . . . .
H46B H 0.2308 0.6060 0.6507 0.354 Uiso 1 1 d R . . . .
H46C H 0.2185 0.6328 0.7230 0.354 Uiso 1 1 d R . . . .
C33 C 0.28671(10) -0.17205(16) 0.5124(2) 0.0328(10) Uani 1 1 d . . . . .
C39 C 0.30200(8) 0.18302(12) 0.1704(2) 0.121(2) Uani 0.657(6) 1 d D U P B 1
H39A H 0.3043 0.1398 0.1563 0.182 Uiso 0.657(6) 1 calc GR . P B 1
H39B H 0.3064 0.2099 0.1310 0.182 Uiso 0.657(6) 1 calc GR . P B 1
H39C H 0.2778 0.1903 0.1872 0.182 Uiso 0.657(6) 1 calc GR . P B 1
C23 C 0.68295(10) -0.21051(17) 0.3334(2) 0.0367(11) Uani 1 1 d . . . . .
C40 C 0.31623(10) 0.42811(16) 0.4483(2) 0.0345(10) Uani 1 1 d . . . . .
H40 H 0.2952 0.4339 0.4741 0.041 Uiso 1 1 calc R . . . .
C27 C 0.67358(10) -0.27179(18) 0.1478(2) 0.0418(11) Uani 1 1 d . . . . .
C34 C 0.29591(10) -0.05867(18) 0.4844(2) 0.0381(11) Uani 1 1 d . . . . .
H34 H 0.2721 -0.0511 0.4982 0.046 Uiso 1 1 calc R . . . .
C1 C 0.32448(10) 0.54496(17) 0.4422(2) 0.0404(11) Uani 1 1 d . . . . .
C12 C 0.31646(10) -0.01068(16) 0.4619(2) 0.0351(10) Uani 1 1 d . . . . .
C2 C 0.33573(10) 0.48003(18) 0.4249(2) 0.0427(11) Uani 1 1 d . . . . .
C31 C 0.34462(10) -0.13157(18) 0.4645(2) 0.0430(12) Uani 1 1 d . . . . .
H31 H 0.3532 -0.1727 0.4644 0.052 Uiso 1 1 calc R . . . .
C26 C 0.66530(10) -0.24046(17) 0.2163(2) 0.0362(11) Uani 1 1 d . . . . .
C25 C 0.69058(10) -0.23908(17) 0.2696(2) 0.0359(10) Uani 1 1 d . . . . .
H25 H 0.7133 -0.2575 0.2632 0.043 Uiso 1 1 calc R . . . .
C22 C 0.64933(11) -0.1829(2) 0.3412(2) 0.0469(12) Uani 1 1 d . . . . .
H22 H 0.6444 -0.1618 0.3826 0.056 Uiso 1 1 calc R . . . .
C13 C 0.35307(10) -0.02161(19) 0.4378(2) 0.0460(12) Uani 1 1 d . . . . .
H13 H 0.3671 0.0110 0.4200 0.055 Uiso 1 1 calc R . . . .
C8 C 0.36003(9) 0.35832(18) 0.3951(2) 0.0418(11) Uani 1 1 d . . . . .
H8 H 0.3675 0.3176 0.3844 0.050 Uiso 1 1 calc R . . . .
C14 C 0.36680(2) -0.08339(2) 0.44190(2) 0.0485(12) Uani 1 1 d D . . . .
C4 C 0.38025(10) 0.40967(19) 0.3734(2) 0.0485(12) Uani 1 1 d . . . . .
C28 C 0.63094(12) -0.2121(2) 0.2249(2) 0.0507(13) Uani 1 1 d . . . . .
H28 H 0.6142 -0.2112 0.1879 0.061 Uiso 1 1 calc R . . . .
C21 C 0.62210(2) -0.18547(2) 0.28875(2) 0.0552(14) Uani 1 1 d D . . . .
C35 C 0.21450(11) 0.0684(2) 0.3713(2) 0.0720(18) Uani 1 1 d D . . . .
H35 H 0.2201 0.0436 0.4100 0.086 Uiso 1 1 calc R . . . .
C41 C 0.39045(6) 0.68838(5) 0.52820(3) 0.1041(10) Uani 0.608(5) 1 d D U P C 1
H41 H 0.3917 0.7263 0.5041 0.125 Uiso 0.608(5) 1 calc R . P C 1
C6 C 0.46707(17) 0.3562(3) 0.2853(4) 0.0927(18) Uani 1 1 d . U . . .
C5 C 0.43196(18) 0.3520(3) 0.3255(4) 0.1031(19) Uani 1 1 d . U . . .
C36 C 0.1807(3) 0.0832(3) 0.2542(2) 0.193(4) Uani 1 1 d D . . . .
H36A H 0.1915 0.1243 0.2579 0.290 Uiso 1 1 calc GR . . . .
H36B H 0.1550 0.0873 0.2455 0.290 Uiso 1 1 calc GR . . . .
H36C H 0.1916 0.0606 0.2164 0.290 Uiso 1 1 calc GR . . . .
C38 C 0.32489(7) 0.19437(6) 0.30449(13) 0.0873(10) Uani 0.657(6) 1 d D U P B 1
H38 H 0.3431 0.2038 0.3371 0.105 Uiso 0.657(6) 1 calc R . P B 1
C7 C 0.4829(2) 0.3025(4) 0.2630(5) 0.128(2) Uani 1 1 d . U . . .
H7 H 0.4701 0.2648 0.2655 0.154 Uiso 1 1 calc R . . . .
C37 C 0.16695(15) -0.01137(19) 0.3345(5) 0.133(3) Uani 1 1 d D . . . .
H37A H 0.1764 -0.0303 0.3767 0.200 Uiso 1 1 calc GR . . . .
H37B H 0.1700 -0.0398 0.2961 0.200 Uiso 1 1 calc GR . . . .
H37C H 0.1415 -0.0024 0.3399 0.200 Uiso 1 1 calc GR . . . .
C15 C 0.42329(4) -0.06370(6) 0.37954(3) 0.0754(9) Uani 0.645(3) 1 d D U P A 1
C30 C 0.48798(4) -0.05499(9) 0.34244(3) 0.0886(11) Uani 0.645(3) 1 d . U P A 1
H30 H 0.4843 -0.0123 0.3343 0.106 Uiso 0.645(3) 1 calc R . P A 1
C16 C 0.45956(5) -0.09200(10) 0.36669(4) 0.0823(9) Uani 0.645(3) 1 d DG U P A 1
C17 C 0.46507(7) -0.15583(9) 0.37885(7) 0.0836(10) Uani 0.645(3) 1 d DG U P A 1
H17 H 0.4461 -0.1806 0.3951 0.100 Uiso 0.645(3) 1 calc R . P A 1
C18 C 0.49900(9) -0.18263(9) 0.36675(9) 0.0922(9) Uani 0.645(3) 1 d G U P A 1
H18 H 0.5027 -0.2253 0.3749 0.111 Uiso 0.645(3) 1 calc R . P A 1
C19 C 0.52742(7) -0.14562(11) 0.34250(7) 0.0888(9) Uani 0.645(3) 1 d DG U P A 1
C29 C 0.52191(4) -0.08180(11) 0.33035(4) 0.0870(11) Uani 0.645(3) 1 d G U P A 1
H29 H 0.5409 -0.0570 0.3141 0.104 Uiso 0.645(3) 1 calc R . P A 1
C42 C 0.41886(15) 0.59463(10) 0.59047(10) 0.140(2) Uani 0.608(5) 1 d D U P C 1
H42A H 0.4224 0.6010 0.6398 0.209 Uiso 0.608(5) 1 d R . P C 1
H42B H 0.4369 0.5657 0.5739 0.209 Uiso 0.608(5) 1 d R . P C 1
H42C H 0.3949 0.5777 0.5817 0.209 Uiso 0.608(5) 1 d R . P C 1
C20 C 0.56230(6) -0.17648(9) 0.33181(5) 0.0895(10) Uani 0.645(3) 1 d D U P A 1
C43 C 0.45933(7) 0.67947(10) 0.53994(7) 0.133(3) Uani 0.608(5) 1 d D U P C 1
H43A H 0.4656 0.6724 0.4920 0.200 Uiso 0.608(5) 1 calc GR . P C 1
H43B H 0.4768 0.6587 0.5700 0.200 Uiso 0.608(5) 1 calc GR . P C 1
H43C H 0.4596 0.7238 0.5495 0.200 Uiso 0.608(5) 1 calc GR . P C 1
C47 C 0.36599(6) 0.21647(12) 0.2036(2) 0.134(3) Uani 0.657(6) 1 d D U P B 1
H47A H 0.3823 0.1812 0.2064 0.200 Uiso 0.657(6) 1 calc GR . P B 1
H47B H 0.3750 0.2498 0.2330 0.200 Uiso 0.657(6) 1 calc GR . P B 1
H47C H 0.3644 0.2309 0.1561 0.200 Uiso 0.657(6) 1 calc GR . P B 1
O16A O 0.5574(2) -0.2561(2) 0.2667(3) 0.073(2) Uani 0.355(3) 1 d D U P A 2
N7 N 0.39696(2) -0.10592(2) 0.40053(2) 0.0684(12) Uani 0.355(3) 1 d D U P A 2
H7B H 0.4040 -0.1416 0.4170 0.082 Uiso 0.355(3) 1 calc R . P A 2
O10A O 0.41221(10) -0.04346(13) 0.30262(18) 0.094(2) Uani 0.355(3) 1 d D U P A
2
N6A N 0.58383(2) -0.16966(2) 0.29574(2) 0.0818(12) Uani 0.355(3) 1 d D U P A 2
H6A H 0.5792 -0.1300 0.2943 0.098 Uiso 0.355(3) 1 calc R . P A 2
C15A C 0.41742(4) -0.09132(7) 0.34678(3) 0.0802(10) Uani 0.355(3) 1 d D U P A 2
C30A C 0.47889(5) -0.09306(13) 0.33157(3) 0.0895(9) Uani 0.355(3) 1 d . U P A 2
H30A H 0.4758 -0.0498 0.3356 0.107 Uiso 0.355(3) 1 calc R . P A 2
C16A C 0.44893(6) -0.13293(14) 0.33586(5) 0.0876(9) Uani 0.355(3) 1 d DG U P A
2
C17A C 0.45357(8) -0.19763(14) 0.32983(11) 0.0943(11) Uani 0.355(3) 1 d G U P A
2
H17A H 0.4335 -0.2243 0.3327 0.113 Uiso 0.355(3) 1 calc R . P A 2
C18A C 0.48817(9) -0.22245(13) 0.31951(13) 0.0971(12) Uani 0.355(3) 1 d DG U P
A 2
H18A H 0.4913 -0.2657 0.3155 0.117 Uiso 0.355(3) 1 calc R . P A 2
C19A C 0.51813(7) -0.18259(15) 0.31522(10) 0.0900(9) Uani 0.355(3) 1 d DG U P A
2
C29A C 0.51349(5) -0.11789(15) 0.32125(4) 0.0895(9) Uani 0.355(3) 1 d G U P A 2
H29A H 0.5335 -0.0912 0.3184 0.107 Uiso 0.355(3) 1 calc R . P A 2
C20A C 0.55524(7) -0.20535(18) 0.30386(11) 0.0854(10) Uani 0.355(3) 1 d D U P A
2
O21A O 0.35997(7) 0.67150(10) 0.54938(15) 0.0920(12) Uani 0.392(5) 1 d D U P C
2
C41A C 0.38908(7) 0.69664(7) 0.54597(10) 0.1041(10) Uani 0.392(5) 1 d D U P C 2
H41A H 0.3958 0.7247 0.5111 0.125 Uiso 0.392(5) 1 calc R . P C 2
N2A N 0.41308(6) 0.67672(7) 0.60530(10) 0.1155(11) Uani 0.392(5) 1 d D U P C 2
C43A C 0.44987(9) 0.70752(14) 0.6024(2) 0.132(2) Uani 0.392(5) 1 d D U P C 2
H43D H 0.4599 0.7142 0.5569 0.198 Uiso 0.392(5) 1 d R . P C 2
H43E H 0.4650 0.6785 0.6281 0.198 Uiso 0.392(5) 1 d R . P C 2
H43F H 0.4490 0.7469 0.6271 0.198 Uiso 0.392(5) 1 d R . P C 2
C42A C 0.40875(14) 0.63355(13) 0.66605(17) 0.138(3) Uani 0.392(5) 1 d D U P C 2
H42D H 0.3963 0.6551 0.7028 0.207 Uiso 0.392(5) 1 calc GR . P C 2
H42E H 0.4324 0.6203 0.6828 0.207 Uiso 0.392(5) 1 calc GR . P C 2
H42F H 0.3948 0.5974 0.6518 0.207 Uiso 0.392(5) 1 calc GR . P C 2
O20A O 0.29279(10) 0.17572(8) 0.3197(3) 0.0739(12) Uani 0.343(6) 1 d D U P B 2
C38A C 0.32052(9) 0.18282(6) 0.28830(14) 0.0856(10) Uani 0.343(6) 1 d D U P B 2
H38A H 0.3423 0.1960 0.3094 0.103 Uiso 0.343(6) 1 calc R . P B 2
N5A N 0.31683(8) 0.16849(6) 0.21210(16) 0.0996(11) Uani 0.343(6) 1 d D U P B 2
C39A C 0.28520(9) 0.14713(13) 0.1681(3) 0.123(3) Uani 0.343(6) 1 d D U P B 2
H39D H 0.2737 0.1119 0.1901 0.185 Uiso 0.343(6) 1 calc GR . P B 2
H39E H 0.2936 0.1349 0.1228 0.185 Uiso 0.343(6) 1 calc GR . P B 2
H39F H 0.2680 0.1809 0.1631 0.185 Uiso 0.343(6) 1 calc GR . P B 2
C47A C 0.35131(8) 0.17723(13) 0.1724(2) 0.119(2) Uani 0.343(6) 1 d D U P B 2
H47D H 0.3522 0.2193 0.1541 0.178 Uiso 0.343(6) 1 calc GR . P B 2
H47E H 0.3520 0.1476 0.1345 0.178 Uiso 0.343(6) 1 calc GR . P B 2
H47F H 0.3719 0.1704 0.2031 0.178 Uiso 0.343(6) 1 calc GR . P B 2
C0AA C 0.4816(2) 0.4067(4) 0.2702(7) 0.253(5) Uani 1 1 d . . . . .
H0AA H 0.4707 0.4445 0.2827 0.304 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm2 O6 2.394(2) . ?
Sm2 O5 2.314(2) 7_556 ?
Sm2 O7 2.450(2) . ?
Sm2 O12 2.337(3) 3_455 ?
Sm2 O13 2.380(3) 5_656 ?
Sm2 O8 2.444(2) . ?
Sm2 O20 2.443(5) . ?
Sm2 O19 2.430(3) . ?
Sm2 C11 2.805(3) . ?
Sm2 O20A 2.400(5) . ?
Sm1 O14 2.486(3) 2_665 ?
Sm1 O17 2.305(3) 1_565 ?
Sm1 O18 2.302(3) 7_556 ?
Sm1 O15 2.394(3) 2_665 ?
Sm1 O1 2.467(3) . ?
Sm1 O21 2.364(2) . ?
Sm1 O2 2.424(3) . ?
Sm1 O22 2.327(3) . ?
Sm1 C27 2.800(4) 2_665 ?
Sm1 C1 2.823(4) . ?
Sm1 O21A 2.363(3) . ?
O6 C10 1.257(4) . ?
O16 C20 1.250(3) . ?
O14 Sm1 2.485(3) 2_645 ?
O14 C27 1.251(5) . ?
O5 Sm2 2.314(2) 7_556 ?
O5 C10 1.241(4) . ?
O7 C11 1.239(4) . ?
O12 Sm2 2.337(3) 3_545 ?
O12 C24 1.244(4) . ?
O13 Sm2 2.380(3) 5_656 ?
O13 C24 1.251(5) . ?
O8 C11 1.280(4) . ?
O17 Sm1 2.305(3) 1_545 ?
O17 C33 1.246(4) . ?
O18 Sm1 2.302(3) 7_556 ?
O18 C33 1.232(5) . ?
O15 Sm1 2.394(3) 2_645 ?
O15 C27 1.252(5) . ?
O1 C1 1.246(5) . ?
O20 C38 1.200(4) . ?
O19 C35 1.190(6) . ?
O21 C41 1.194(3) . ?
O2 C1 1.246(5) . ?
N7A H7A 0.8600 . ?
N7A C14 1.45000(5) . ?
N7A C15 1.2639(12) . ?
O22 C44 1.143(4) . ?
N3 H3 0.8600 . ?
N3 C4 1.407(5) . ?
N3 C5 1.304(8) . ?
O4 C5 1.238(8) . ?
O10 C15 1.259(3) . ?
N6 H6 0.8600 . ?
N6 C21 1.45000(6) . ?
N6 C20 1.2391(19) . ?
N1 C35 1.452(5) . ?
N1 C36 1.484(5) . ?
N1 C37 1.491(5) . ?
N5 C39 1.492(4) . ?
N5 C38 1.490(3) . ?
N5 C47 1.488(3) . ?
N2 C41 1.457(3) . ?
N2 C42 1.463(3) . ?
N2 C43 1.473(3) . ?
N4 C45 1.459(4) . ?
N4 C44 1.455(4) . ?
N4 C46 1.455(5) . ?
C10 C9 1.521(5) . ?
C3 H3A 0.9300 . ?
C3 C2 1.408(6) . ?
C3 C4 1.400(6) . ?
C11 C12 1.503(5) . ?
C9 C40 1.370(5) . ?
C9 C8 1.407(5) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C32 C33 1.490(5) . ?
C32 C34 1.381(5) . ?
C32 C31 1.382(5) . ?
C44 H44 0.9300 . ?
C24 C23 1.505(5) . ?
C46 H46A 0.9602 . ?
C46 H46B 0.9599 . ?
C46 H46C 0.9598 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C23 C25 1.395(6) . ?
C23 C22 1.374(5) . ?
C40 H40 0.9300 . ?
C40 C2 1.392(5) . ?
C27 Sm1 2.800(4) 2_645 ?
C27 C26 1.504(6) . ?
C34 H34 0.9300 . ?
C34 C12 1.342(5) . ?
C1 C2 1.479(5) . ?
C12 C13 1.444(5) . ?
C31 H31 0.9300 . ?
C31 C14 1.380(4) . ?
C26 C25 1.367(5) . ?
C26 C28 1.407(6) . ?
C25 H25 0.9300 . ?
C22 H22 0.9300 . ?
C22 C21 1.405(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.407(4) . ?
C8 H8 0.9300 . ?
C8 C4 1.386(5) . ?
C14 N7 1.45000(5) . ?
C28 H28 0.9300 . ?
C28 C21 1.388(5) . ?
C21 N6A 1.45000(6) . ?
C35 H35 0.9300 . ?
C41 H41 0.9300 . ?
C6 C5 1.512(9) . ?
C6 C7 1.351(11) . ?
C6 C0AA 1.233(11) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C38 H38 0.9300 . ?
C7 C7 1.354(15) 2_655 ?
C7 H7 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C15 C16 1.482(2) . ?
C30 H30 0.9300 . ?
C30 C16 1.3900 . ?
C30 C29 1.3900 . ?
C16 C17 1.3900 . ?
C17 H17 0.9300 . ?
C17 C18 1.3900 . ?
C18 H18 0.9300 . ?
C18 C19 1.3900 . ?
C19 C29 1.3900 . ?
C19 C20 1.453(3) . ?
C29 H29 0.9300 . ?
C42 H42A 0.9601 . ?
C42 H42B 0.9601 . ?
C42 H42C 0.9599 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
O16A C20A 1.294(6) . ?
N7 H7B 0.8600 . ?
N7 C15A 1.3179(10) . ?
O10A C15A 1.334(3) . ?
N6A H6A 0.8600 . ?
N6A C20A 1.305(3) . ?
C15A C16A 1.472(3) . ?
C30A H30A 0.9300 . ?
C30A C16A 1.3900 . ?
C30A C29A 1.3900 . ?
C16A C17A 1.3900 . ?
C17A H17A 0.9300 . ?
C17A C18A 1.3900 . ?
C18A H18A 0.9300 . ?
C18A C19A 1.3900 . ?
C19A C29A 1.3900 . ?
C19A C20A 1.462(3) . ?
C29A H29A 0.9300 . ?
O21A C41A 1.196(3) . ?
C41A H41A 0.9300 . ?
C41A N2A 1.486(3) . ?
N2A C43A 1.500(4) . ?
N2A C42A 1.490(3) . ?
C43A H43D 0.9605 . ?
C43A H43E 0.9600 . ?
C43A H43F 0.9600 . ?
C42A H42D 0.9600 . ?
C42A H42E 0.9600 . ?
C42A H42F 0.9600 . ?
O20A C38A 1.197(5) . ?
C38A H38A 0.9300 . ?
C38A N5A 1.492(4) . ?
N5A C39A 1.492(5) . ?
N5A C47A 1.495(4) . ?
C39A H39D 0.9600 . ?
C39A H39E 0.9600 . ?
C39A H39F 0.9600 . ?
C47A H47D 0.9600 . ?
C47A H47E 0.9600 . ?
C47A H47F 0.9600 . ?
C0AA C0AA 1.567(19) 2_655 ?
C0AA H0AA 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
O6 Sm2 O7 88.86(8) . . ?
O6 Sm2 O8 136.07(8) . . ?
O6 Sm2 O20 72.35(9) . . ?
O6 Sm2 O19 140.12(11) . . ?
O6 Sm2 C11 113.26(9) . . ?
O6 Sm2 O20A 74.10(10) . . ?
O5 Sm2 O6 123.72(9) 7_556 . ?
O5 Sm2 O7 133.81(9) 7_556 . ?
O5 Sm2 O12 76.91(9) 7_556 3_455 ?
O5 Sm2 O13 79.37(9) 7_556 5_656 ?
O5 Sm2 O8 82.14(9) 7_556 . ?
O5 Sm2 O20 143.62(10) 7_556 . ?
O5 Sm2 O19 79.99(11) 7_556 . ?
O5 Sm2 C11 108.88(10) 7_556 . ?
O5 Sm2 O20A 142.57(12) 7_556 . ?
O7 Sm2 C11 26.17(9) . . ?
O12 Sm2 O6 77.68(9) 3_455 . ?
O12 Sm2 O7 147.43(9) 3_455 . ?
O12 Sm2 O13 123.88(9) 3_455 5_656 ?
O12 Sm2 O8 146.21(8) 3_455 . ?
O12 Sm2 O20 75.58(8) 3_455 . ?
O12 Sm2 O19 77.87(10) 3_455 . ?
O12 Sm2 C11 157.95(10) 3_455 . ?
O12 Sm2 O20A 75.77(9) 3_455 . ?
O13 Sm2 O6 74.80(9) 5_656 . ?
O13 Sm2 O7 79.35(9) 5_656 . ?
O13 Sm2 O8 76.78(9) 5_656 . ?
O13 Sm2 O20 136.34(10) 5_656 . ?
O13 Sm2 O19 144.94(10) 5_656 . ?
O13 Sm2 C11 78.11(10) 5_656 . ?
O13 Sm2 O20A 137.65(12) 5_656 . ?
O8 Sm2 O7 53.21(8) . . ?
O8 Sm2 C11 27.11(9) . . ?
O20 Sm2 O7 72.09(9) . . ?
O20 Sm2 O8 109.06(8) . . ?
O20 Sm2 C11 89.25(9) . . ?
O19 Sm2 O7 95.22(10) . . ?
O19 Sm2 O8 72.56(10) . . ?
O19 Sm2 O20 71.33(11) . . ?
O19 Sm2 C11 82.20(11) . . ?
O20A Sm2 O7 72.03(10) . . ?
O20A Sm2 O8 107.90(8) . . ?
O20A Sm2 O19 69.64(12) . . ?
O20A Sm2 C11 88.59(9) . . ?
O14 Sm1 C27 26.54(10) 2_665 2_665 ?
O14 Sm1 C1 97.76(10) 2_665 . ?
O17 Sm1 O14 79.00(9) 1_565 2_665 ?
O17 Sm1 O15 85.54(12) 1_565 2_665 ?
O17 Sm1 O1 156.09(11) 1_565 . ?
O17 Sm1 O21 91.21(8) 1_565 . ?
O17 Sm1 O2 150.49(11) 1_565 . ?
O17 Sm1 O22 80.29(13) 1_565 . ?
O17 Sm1 C27 81.36(11) 1_565 2_665 ?
O17 Sm1 C1 173.25(11) 1_565 . ?
O17 Sm1 O21A 85.82(9) 1_565 . ?
O18 Sm1 O14 130.36(10) 7_556 2_665 ?
O18 Sm1 O17 89.72(10) 7_556 1_565 ?
O18 Sm1 O15 78.22(11) 7_556 2_665 ?
O18 Sm1 O1 80.16(10) 7_556 . ?
O18 Sm1 O21 151.38(9) 7_556 . ?
O18 Sm1 O2 112.16(12) 7_556 . ?
O18 Sm1 O22 74.35(14) 7_556 . ?
O18 Sm1 C27 104.30(11) 7_556 2_665 ?
O18 Sm1 C1 96.85(11) 7_556 . ?
O18 Sm1 O21A 148.48(11) 7_556 . ?
O15 Sm1 O14 52.99(9) 2_665 2_665 ?
O15 Sm1 O1 113.07(12) 2_665 . ?
O15 Sm1 O2 80.20(12) 2_665 . ?
O15 Sm1 C27 26.45(11) 2_665 2_665 ?
O15 Sm1 C1 97.28(12) 2_665 . ?
O1 Sm1 O14 123.87(10) . 2_665 ?
O1 Sm1 C27 122.03(12) . 2_665 ?
O1 Sm1 C1 26.16(11) . . ?
O21 Sm1 O14 77.73(7) . 2_665 ?
O21 Sm1 O15 130.36(8) . 2_665 ?
O21 Sm1 O1 87.69(8) . . ?
O21 Sm1 O2 78.94(10) . . ?
O21 Sm1 C27 104.12(9) . 2_665 ?
O21 Sm1 C1 82.28(9) . . ?
O2 Sm1 O14 71.76(10) . 2_665 ?
O2 Sm1 O1 52.22(11) . . ?
O2 Sm1 C27 74.36(11) . 2_665 ?
O2 Sm1 C1 26.07(11) . . ?
O22 Sm1 O14 147.25(12) . 2_665 ?
O22 Sm1 O15 149.04(13) . 2_665 ?
O22 Sm1 O1 76.14(14) . . ?
O22 Sm1 O21 77.63(11) . . ?
O22 Sm1 O2 123.51(13) . . ?
O22 Sm1 C27 161.61(13) . 2_665 ?
O22 Sm1 C1 99.95(14) . . ?
O22 Sm1 O21A 74.14(13) . . ?
C27 Sm1 C1 98.42(12) 2_665 . ?
O21A Sm1 O14 79.29(9) . 2_665 ?
O21A Sm1 O15 132.28(10) . 2_665 ?
O21A Sm1 O1 91.56(9) . . ?
O21A Sm1 O2 84.93(11) . . ?
O21A Sm1 C27 105.83(10) . 2_665 ?
O21A Sm1 C1 87.76(10) . . ?
C10 O6 Sm2 116.9(2) . . ?
C27 O14 Sm1 90.9(2) . 2_645 ?
C10 O5 Sm2 172.5(3) . 7_556 ?
C11 O7 Sm2 93.1(2) . . ?
C24 O12 Sm2 139.8(2) . 3_545 ?
C24 O13 Sm2 135.1(2) . 5_656 ?
C11 O8 Sm2 92.4(2) . . ?
C33 O17 Sm1 159.1(3) . 1_545 ?
C33 O18 Sm1 151.8(3) . 7_556 ?
C27 O15 Sm1 95.2(3) . 2_645 ?
C1 O1 Sm1 93.1(2) . . ?
C38 O20 Sm2 123.1(3) . . ?
C35 O19 Sm2 131.0(3) . . ?
C41 O21 Sm1 126.48(9) . . ?
C1 O2 Sm1 95.2(3) . . ?
C14 N7A H7A 116.0 . . ?
C15 N7A H7A 116.0 . . ?
C15 N7A C14 127.97(7) . . ?
C44 O22 Sm1 149.7(4) . . ?
C4 N3 H3 115.6 . . ?
C5 N3 H3 115.6 . . ?
C5 N3 C4 128.8(4) . . ?
C21 N6 H6 118.7 . . ?
C20 N6 H6 118.7 . . ?
C20 N6 C21 122.52(10) . . ?
C35 N1 C36 121.4(4) . . ?
C35 N1 C37 118.0(4) . . ?
C36 N1 C37 120.5(5) . . ?
C38 N5 C39 129.5(2) . . ?
C47 N5 C39 115.6(3) . . ?
C47 N5 C38 114.9(2) . . ?
C41 N2 C42 120.6(3) . . ?
C41 N2 C43 120.02(15) . . ?
C42 N2 C43 119.4(3) . . ?
C44 N4 C45 117.9(4) . . ?
C46 N4 C45 120.0(3) . . ?
C46 N4 C44 120.4(3) . . ?
O6 C10 C9 117.6(3) . . ?
O5 C10 O6 124.4(3) . . ?
O5 C10 C9 118.0(3) . . ?
C2 C3 H3A 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C4 C3 C2 120.0(4) . . ?
O7 C11 Sm2 60.70(17) . . ?
O7 C11 O8 120.9(3) . . ?
O7 C11 C12 123.7(3) . . ?
O8 C11 Sm2 60.50(17) . . ?
O8 C11 C12 115.3(3) . . ?
C12 C11 Sm2 174.0(3) . . ?
C40 C9 C10 121.0(3) . . ?
C40 C9 C8 121.3(3) . . ?
C8 C9 C10 117.7(3) . . ?
N4 C45 H45A 109.5 . . ?
N4 C45 H45B 109.5 . . ?
N4 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C34 C32 C33 120.4(3) . . ?
C34 C32 C31 120.4(3) . . ?
C31 C32 C33 119.2(3) . . ?
O22 C44 N4 132.2(4) . . ?
O22 C44 H44 113.9 . . ?
N4 C44 H44 113.9 . . ?
O12 C24 O13 125.9(3) . . ?
O12 C24 C23 116.7(3) . . ?
O13 C24 C23 117.3(3) . . ?
N4 C46 H46A 112.5 . . ?
N4 C46 H46B 108.0 . . ?
N4 C46 H46C 107.9 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.4 . . ?
H46B C46 H46C 109.5 . . ?
O17 C33 C32 118.5(3) . . ?
O18 C33 O17 123.9(4) . . ?
O18 C33 C32 117.5(3) . . ?
N5 C39 H39A 109.5 . . ?
N5 C39 H39B 109.5 . . ?
N5 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C25 C23 C24 120.7(3) . . ?
C22 C23 C24 121.1(4) . . ?
C22 C23 C25 118.2(4) . . ?
C9 C40 H40 120.0 . . ?
C9 C40 C2 120.0(4) . . ?
C2 C40 H40 120.0 . . ?
O14 C27 Sm1 62.6(2) . 2_645 ?
O14 C27 O15 120.9(4) . . ?
O14 C27 C26 120.5(3) . . ?
O15 C27 Sm1 58.4(2) . 2_645 ?
O15 C27 C26 118.5(4) . . ?
C26 C27 Sm1 176.8(3) . 2_645 ?
C32 C34 H34 119.6 . . ?
C12 C34 C32 120.8(3) . . ?
C12 C34 H34 119.6 . . ?
O1 C1 Sm1 60.8(2) . . ?
O1 C1 C2 120.6(4) . . ?
O2 C1 Sm1 58.7(2) . . ?
O2 C1 O1 119.5(4) . . ?
O2 C1 C2 119.9(4) . . ?
C2 C1 Sm1 176.9(3) . . ?
C34 C12 C11 124.3(3) . . ?
C34 C12 C13 120.6(3) . . ?
C13 C12 C11 115.0(3) . . ?
C3 C2 C1 119.0(3) . . ?
C40 C2 C3 119.5(4) . . ?
C40 C2 C1 121.4(4) . . ?
C32 C31 H31 119.7 . . ?
C14 C31 C32 120.5(3) . . ?
C14 C31 H31 119.7 . . ?
C25 C26 C27 121.0(3) . . ?
C25 C26 C28 120.0(4) . . ?
C28 C26 C27 118.9(4) . . ?
C23 C25 H25 119.4 . . ?
C26 C25 C23 121.3(3) . . ?
C26 C25 H25 119.4 . . ?
C23 C22 H22 118.9 . . ?
C23 C22 C21 122.3(4) . . ?
C21 C22 H22 118.9 . . ?
C12 C13 H13 121.1 . . ?
C14 C13 C12 117.7(3) . . ?
C14 C13 H13 121.1 . . ?
C9 C8 H8 120.4 . . ?
C4 C8 C9 119.2(3) . . ?
C4 C8 H8 120.4 . . ?
C31 C14 N7A 120.89(16) . . ?
C31 C14 C13 119.8(2) . . ?
C31 C14 N7 112.51(17) . . ?
C13 C14 N7A 119.25(16) . . ?
C13 C14 N7 123.50(17) . . ?
C3 C4 N3 118.0(3) . . ?
C8 C4 N3 122.0(3) . . ?
C8 C4 C3 119.9(4) . . ?
C26 C28 H28 120.1 . . ?
C21 C28 C26 119.9(4) . . ?
C21 C28 H28 120.1 . . ?
C22 C21 N6 114.79(17) . . ?
C22 C21 N6A 127.05(17) . . ?
C28 C21 N6 126.46(18) . . ?
C28 C21 C22 118.1(2) . . ?
C28 C21 N6A 114.47(18) . . ?
O19 C35 N1 119.1(4) . . ?
O19 C35 H35 120.5 . . ?
N1 C35 H35 120.5 . . ?
O21 C41 N2 113.55(13) . . ?
O21 C41 H41 123.2 . . ?
N2 C41 H41 123.2 . . ?
C7 C6 C5 119.0(6) . . ?
C0AA C6 C5 122.8(7) . . ?
C0AA C6 C7 118.2(7) . . ?
N3 C5 C6 119.7(6) . . ?
O4 C5 N3 123.2(6) . . ?
O4 C5 C6 115.7(6) . . ?
N1 C36 H36A 109.5 . . ?
N1 C36 H36B 109.5 . . ?
N1 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O20 C38 N5 110.1(3) . . ?
O20 C38 H38 125.0 . . ?
N5 C38 H38 125.0 . . ?
C6 C7 C7 121.3(4) . 2_655 ?
C6 C7 H7 119.4 . . ?
C7 C7 H7 119.4 2_655 . ?
N1 C37 H37A 109.5 . . ?
N1 C37 H37B 109.5 . . ?
N1 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N7A C15 C16 113.42(11) . . ?
O10 C15 N7A 129.6(2) . . ?
O10 C15 C16 116.9(2) . . ?
C16 C30 H30 120.0 . . ?
C16 C30 C29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C16 C15 120.24(11) . . ?
C30 C16 C17 120.0 . . ?
C17 C16 C15 119.76(11) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C29 120.0 . . ?
C18 C19 C20 117.15(17) . . ?
C29 C19 C20 122.84(17) . . ?
C30 C29 H29 120.0 . . ?
C19 C29 C30 120.0 . . ?
C19 C29 H29 120.0 . . ?
N2 C42 H42A 110.5 . . ?
N2 C42 H42B 108.7 . . ?
N2 C42 H42C 109.2 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O16 C20 C19 122.1(3) . . ?
N6 C20 O16 113.5(3) . . ?
N6 C20 C19 124.42(18) . . ?
N2 C43 H43A 109.5 . . ?
N2 C43 H43B 109.5 . . ?
N2 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N5 C47 H47A 109.5 . . ?
N5 C47 H47B 109.5 . . ?
N5 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C14 N7 H7B 108.7 . . ?
C15A N7 C14 142.62(6) . . ?
C15A N7 H7B 108.7 . . ?
C21 N6A H6A 114.5 . . ?
C20A N6A C21 130.98(15) . . ?
C20A N6A H6A 114.5 . . ?
N7 C15A O10A 126.6(2) . . ?
N7 C15A C16A 115.20(11) . . ?
O10A C15A C16A 118.24(18) . . ?
C16A C30A H30A 120.0 . . ?
C16A C30A C29A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C30A C16A C15A 105.33(13) . . ?
C17A C16A C15A 134.67(13) . . ?
C17A C16A C30A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C16A C17A C18A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C17A C18A C19A 120.0 . . ?
C19A C18A H18A 120.0 . . ?
C18A C19A C29A 120.0 . . ?
C18A C19A C20A 123.0(2) . . ?
C29A C19A C20A 117.0(2) . . ?
C30A C29A H29A 120.0 . . ?
C19A C29A C30A 120.0 . . ?
C19A C29A H29A 120.0 . . ?
O16A C20A N6A 111.2(4) . . ?
O16A C20A C19A 115.0(5) . . ?
N6A C20A C19A 125.1(3) . . ?
C41A O21A Sm1 134.5(2) . . ?
O21A C41A H41A 124.8 . . ?
O21A C41A N2A 110.5(2) . . ?
N2A C41A H41A 124.8 . . ?
C41A N2A C43A 111.7(2) . . ?
C41A N2A C42A 134.5(3) . . ?
C42A N2A C43A 113.8(3) . . ?
N2A C43A H43D 116.9 . . ?
N2A C43A H43E 102.4 . . ?
N2A C43A H43F 108.9 . . ?
H43D C43A H43E 109.4 . . ?
H43D C43A H43F 109.4 . . ?
H43E C43A H43F 109.4 . . ?
N2A C42A H42D 109.5 . . ?
N2A C42A H42E 109.5 . . ?
N2A C42A H42F 109.5 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C38A O20A Sm2 139.4(3) . . ?
O20A C38A H38A 123.3 . . ?
O20A C38A N5A 113.5(3) . . ?
N5A C38A H38A 123.3 . . ?
C38A N5A C47A 113.9(3) . . ?
C39A N5A C38A 132.1(3) . . ?
C39A N5A C47A 114.0(3) . . ?
N5A C39A H39D 109.5 . . ?
N5A C39A H39E 109.5 . . ?
N5A C39A H39F 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
N5A C47A H47D 109.5 . . ?
N5A C47A H47E 109.5 . . ?
N5A C47A H47F 109.5 . . ?
H47D C47A H47E 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
C6 C0AA C0AA 119.5(5) . 2_655 ?
C6 C0AA H0AA 120.2 . . ?
C0AA C0AA H0AA 120.2 2_655 . ?

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
Sm2 O6 C10 O5 16.7(5) . . . . ?
Sm2 O6 C10 C9 -161.2(2) . . . . ?
Sm2 O7 C11 O8 -5.9(4) . . . . ?
Sm2 O7 C11 C12 175.3(3) . . . . ?
Sm2 O12 C24 O13 50.6(6) 3_545 . . . ?
Sm2 O12 C24 C23 -126.8(3) 3_545 . . . ?
Sm2 O13 C24 O12 -6.3(6) 5_656 . . . ?
Sm2 O13 C24 C23 171.1(2) 5_656 . . . ?
Sm2 O8 C11 O7 5.9(4) . . . . ?
Sm2 O8 C11 C12 -175.2(3) . . . . ?
Sm2 O20 C38 N5 -174.47(10) . . . . ?
Sm2 O19 C35 N1 172.0(3) . . . . ?
Sm2 O20A C38A N5A 172.13(15) . . . . ?
Sm1 O14 C27 O15 0.0(4) 2_645 . . . ?
Sm1 O14 C27 C26 179.2(3) 2_645 . . . ?
Sm1 O17 C33 O18 65.9(9) 1_545 . . . ?
Sm1 O17 C33 C32 -111.6(7) 1_545 . . . ?
Sm1 O18 C33 O17 -57.5(8) 7_556 . . . ?
Sm1 O18 C33 C32 120.1(5) 7_556 . . . ?
Sm1 O15 C27 O14 0.0(4) 2_645 . . . ?
Sm1 O15 C27 C26 -179.2(3) 2_645 . . . ?
Sm1 O1 C1 O2 -1.2(4) . . . . ?
Sm1 O1 C1 C2 176.8(3) . . . . ?
Sm1 O21 C41 N2 -151.48(9) . . . . ?
Sm1 O2 C1 O1 1.2(4) . . . . ?
Sm1 O2 C1 C2 -176.8(3) . . . . ?
Sm1 O22 C44 N4 -171.8(5) . . . . ?
Sm1 O21A C41A N2A -176.49(16) . . . . ?
O6 C10 C9 C40 169.2(4) . . . . ?
O6 C10 C9 C8 -9.4(5) . . . . ?
O14 C27 C26 C25 175.6(4) . . . . ?
O14 C27 C26 C28 -4.6(6) . . . . ?
O5 C10 C9 C40 -8.8(6) . . . . ?
O5 C10 C9 C8 172.6(4) . . . . ?
O7 C11 C12 C34 -174.8(4) . . . . ?
O7 C11 C12 C13 1.3(6) . . . . ?
O12 C24 C23 C25 -5.6(5) . . . . ?
O12 C24 C23 C22 172.2(4) . . . . ?
O13 C24 C23 C25 176.7(3) . . . . ?
O13 C24 C23 C22 -5.4(6) . . . . ?
O8 C11 C12 C34 6.4(6) . . . . ?
O8 C11 C12 C13 -177.6(4) . . . . ?
O15 C27 C26 C25 -5.2(6) . . . . ?
O15 C27 C26 C28 174.6(4) . . . . ?
O1 C1 C2 C3 -163.9(4) . . . . ?
O1 C1 C2 C40 13.6(6) . . . . ?
O2 C1 C2 C3 14.0(6) . . . . ?
O2 C1 C2 C40 -168.4(4) . . . . ?
N7A C15 C16 C30 -159.27(6) . . . . ?
N7A C15 C16 C17 20.86(8) . . . . ?
O10 C15 C16 C30 20.84(16) . . . . ?
O10 C15 C16 C17 -159.03(15) . . . . ?
C10 C9 C40 C2 -178.0(4) . . . . ?
C10 C9 C8 C4 180.0(4) . . . . ?
C11 C12 C13 C14 -179.3(3) . . . . ?
C9 C40 C2 C3 -0.3(6) . . . . ?
C9 C40 C2 C1 -177.8(4) . . . . ?
C9 C8 C4 N3 179.0(4) . . . . ?
C9 C8 C4 C3 -3.6(6) . . . . ?
C45 N4 C44 O22 -171.6(6) . . . . ?
C32 C34 C12 C11 178.2(4) . . . . ?
C32 C34 C12 C13 2.3(6) . . . . ?
C32 C31 C14 N7A 177.6(3) . . . . ?
C32 C31 C14 C13 -4.0(5) . . . . ?
C32 C31 C14 N7 -161.9(3) . . . . ?
C24 C23 C25 C26 177.1(4) . . . . ?
C24 C23 C22 C21 -174.5(3) . . . . ?
C46 N4 C44 O22 -6.6(9) . . . . ?
C33 C32 C34 C12 179.9(4) . . . . ?
C33 C32 C31 C14 -179.0(3) . . . . ?
C39 N5 C38 O20 0.1(2) . . . . ?
C23 C22 C21 N6 -177.1(3) . . . . ?
C23 C22 C21 C28 -5.8(5) . . . . ?
C23 C22 C21 N6A 166.7(3) . . . . ?
C40 C9 C8 C4 1.4(6) . . . . ?
C27 C26 C25 C23 -179.5(4) . . . . ?
C27 C26 C28 C21 177.0(3) . . . . ?
C34 C32 C33 O17 176.6(4) . . . . ?
C34 C32 C33 O18 -1.1(6) . . . . ?
C34 C32 C31 C14 3.2(6) . . . . ?
C34 C12 C13 C14 -3.1(6) . . . . ?
C12 C13 C14 N7A -177.7(3) . . . . ?
C12 C13 C14 C31 3.9(5) . . . . ?
C12 C13 C14 N7 159.2(3) . . . . ?
C2 C3 C4 N3 -178.6(4) . . . . ?
C2 C3 C4 C8 4.0(7) . . . . ?
C31 C32 C33 O17 -1.2(6) . . . . ?
C31 C32 C33 O18 -178.9(4) . . . . ?
C31 C32 C34 C12 -2.4(6) . . . . ?
C31 C14 N7 C15A 144.8(2) . . . . ?
C26 C28 C21 N6 175.7(3) . . . . ?
C26 C28 C21 C22 5.5(5) . . . . ?
C26 C28 C21 N6A -167.8(3) . . . . ?
C25 C23 C22 C21 3.4(6) . . . . ?
C25 C26 C28 C21 -3.2(6) . . . . ?
C22 C23 C25 C26 -0.8(6) . . . . ?
C22 C21 N6A C20A -100.1(3) . . . . ?
C13 C14 N7 C15A -12.1(2) . . . . ?
C8 C9 C40 C2 0.6(6) . . . . ?
C14 N7A C15 O10 2.77(19) . . . . ?
C14 N7A C15 C16 -177.11(5) . . . . ?
C14 N7 C15A O10A -8.4(2) . . . . ?
C14 N7 C15A C16A 171.63(9) . . . . ?
C4 N3 C5 O4 16.3(11) . . . . ?
C4 N3 C5 C6 -177.7(5) . . . . ?
C4 C3 C2 C40 -2.0(7) . . . . ?
C4 C3 C2 C1 175.6(4) . . . . ?
C28 C26 C25 C23 0.7(6) . . . . ?
C28 C21 N6A C20A 72.6(2) . . . . ?
C21 N6 C20 O16 6.31(18) . . . . ?
C21 N6 C20 C19 -173.93(10) . . . . ?
C21 N6A C20A O16A -38.8(4) . . . . ?
C21 N6A C20A C19A 175.42(12) . . . . ?
C5 N3 C4 C3 170.3(6) . . . . ?
C5 N3 C4 C8 -12.4(8) . . . . ?
C5 C6 C7 C7 -169.0(10) . . . 2_655 ?
C5 C6 C0AA C0AA 178.6(11) . . . 2_655 ?
C36 N1 C35 O19 7.2(7) . . . . ?
C7 C6 C5 N3 -167.0(7) . . . . ?
C7 C6 C5 O4 0.0(11) . . . . ?
C7 C6 C0AA C0AA -3.3(18) . . . 2_655 ?
C37 N1 C35 O19 -177.0(5) . . . . ?
C15 N7A C14 C31 155.5(2) . . . . ?
C15 N7A C14 C13 -22.9(2) . . . . ?
C15 C16 C17 C18 179.9 . . . . ?
C30 C16 C17 C18 0.0 . . . . ?
C16 C30 C29 C19 0.0 . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C29 0.0 . . . . ?
C17 C18 C19 C20 179.24(10) . . . . ?
C18 C19 C29 C30 0.0 . . . . ?
C18 C19 C20 O16 -7.23(19) . . . . ?
C18 C19 C20 N6 173.03(8) . . . . ?
C29 C30 C16 C15 -179.9 . . . . ?
C29 C30 C16 C17 0.0 . . . . ?
C29 C19 C20 O16 171.98(18) . . . . ?
C29 C19 C20 N6 -7.75(16) . . . . ?
C42 N2 C41 O21 -0.07(14) . . . . ?
C20 N6 C21 C22 -93.5(2) . . . . ?
C20 N6 C21 C28 96.0(2) . . . . ?
C20 C19 C29 C30 -179.19(11) . . . . ?
C43 N2 C41 O21 -179.97(9) . . . . ?
C47 N5 C38 O20 180.00(14) . . . . ?
N7 C15A C16A C30A -127.88(9) . . . . ?
N7 C15A C16A C17A 52.03(10) . . . . ?
O10A C15A C16A C30A 52.12(16) . . . . ?
O10A C15A C16A C17A -127.96(16) . . . . ?
C15A C16A C17A C18A -179.90(5) . . . . ?
C30A C16A C17A C18A 0.0 . . . . ?
C16A C30A C29A C19A 0.0 . . . . ?
C16A C17A C18A C19A 0.0 . . . . ?
C17A C18A C19A C29A 0.0 . . . . ?
C17A C18A C19A C20A -179.48(14) . . . . ?
C18A C19A C29A C30A 0.0 . . . . ?
C18A C19A C20A O16A 31.4(4) . . . . ?
C18A C19A C20A N6A 176.12(12) . . . . ?
C29A C30A C16A C15A 179.9 . . . . ?
C29A C30A C16A C17A 0.0 . . . . ?
C29A C19A C20A O16A -148.1(4) . . . . ?
C29A C19A C20A N6A -3.4(2) . . . . ?
C20A C19A C29A C30A 179.51(13) . . . . ?
O21A C41A N2A C43A 179.98(17) . . . . ?
O21A C41A N2A C42A 0.0(2) . . . . ?
O20A C38A N5A C39A 0.0(2) . . . . ?
O20A C38A N5A C47A 179.99(16) . . . . ?
C0AA C6 C5 N3 11.1(12) . . . . ?
C0AA C6 C5 O4 178.1(9) . . . . ?
C0AA C6 C7 C7 12.8(16) . . . 2_655 ?

_platon_squeeze_details          TITL
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.025 2973 564 ' '
2 0.500 0.794 -0.013 2973 564 ' '

_olex2_submission_special_instructions 'No special instructions were received'
