# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_6
_audit_block_doi                 10.5517/ccdc.csd.cc2b6q9l
_database_code_depnum_ccdc_archive 'CCDC 2151409'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1016/j.ica.2022.120997 2022
loop_
_audit_author_name
_audit_author_address
'Peter Junk'
;James Cook University
Australia
;
_audit_update_record             
;
2022-02-11 deposited with the CCDC.	2022-06-28 downloaded from the CCDC.
;
_audit_creation_date             2022-02-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H49 Dy N6 O2, 3(C4 H8 O)'
_chemical_formula_sum            'C59 H73 Dy N6 O5'
_chemical_formula_weight         1108.73
_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.124(3)
_cell_length_b                   14.155(3)
_cell_length_c                   22.873(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.70(3)
_cell_angle_gamma                90
_cell_volume                     5310(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8779
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_shelx_estimated_absorpt_T_max   0.868
_shelx_estimated_absorpt_T_min   0.811
_exptl_absorpt_coefficient_mu    1.462
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2300
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_Laue_measured_fraction_full 0.939
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            48842
_diffrn_reflns_point_group_measured_fraction_full 0.939
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.713
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8070
_reflns_number_total             8779
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         3.887
_refine_diff_density_min         -1.816
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       0.0055(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     677
_refine_ls_number_reflns         8779
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0659
_refine_ls_restrained_S_all      1.164
_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)+(0.0346P)²+88.5088P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1668
_refine_ls_wR_factor_ref         0.1683
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: H47A(0.6) H47B(0.6) H47C(0.4) H47D(0.4) H44A(0.7) H44B(0.7)
 H44C(0.3) H44D(0.3) C46(0.6) H46A(0.6) H46B(0.6) C45(0.7) H45A(0.7) H45B(0.7)
 C52(0.7) H52A(0.7) H52B(0.7) H54A(0.7) H54B(0.7) H54C(0.3) H54D(0.3) C53(0.7)
 H53A(0.7) H53B(0.7) C46A(0.4) H46C(0.4) H46D(0.4) C45A(0.3) H45C(0.3)
 H45D(0.3) C52A(0.3) H52C(0.3) H52D(0.3) C53A(0.3) H53C(0.3) H53D(0.3)
 Fixed Uiso: H3(0.033) H2(0.029) H9(0.033) H21(0.036) H17(0.033) H1(0.028)
 H5(0.032) H24(0.036) H23(0.032) H27(0.034) H29(0.032) H20(0.037) H12(0.043)
 H15(0.037) H8(0.039) H19(0.04) H35(0.035) H30(0.037) H11(0.038) H6(0.041)
 H25(0.043) H33(0.039) H39(0.035) H32(0.045) H7(0.039) H38(0.039) H37(0.041)
 H56A(0.064) H56B(0.064) H49A(0.061) H49B(0.061) H26(0.039) H48A(0.051)
 H48B(0.051) H31(0.038) H36(0.041) H58A(0.067) H58B(0.067) H13(0.048)
 H14(0.045) H59A(0.057) H59B(0.057) H57A(0.061) H57B(0.061) H50A(0.065)
 H50B(0.065) H47A(0.044) H47B(0.044) H47C(0.044) H47D(0.044) H43A(0.049)
 H43B(0.049) H44A(0.041) H44B(0.041) H44C(0.041) H44D(0.041) H42A(0.058)
 H42B(0.058) H41A(0.064) H41B(0.064) H51A(0.067) H51B(0.067) H40A(0.065)
 H40B(0.065) H46A(0.046) H46B(0.046) H18(0.037) H45A(0.038) H45B(0.038)
 H52A(0.079) H52B(0.079) H55A(0.071) H55B(0.071) H54A(0.072) H54B(0.072)
 H54C(0.072) H54D(0.072) H53A(0.093) H53B(0.093) H46C(0.03) H46D(0.03)
 H45C(0.036) H45D(0.036) H52C(0.073) H52D(0.073) H53C(0.099) H53D(0.099)
 Fixed X: H3(0.242486) H2(0.373149) H9(0.575089) H21(0.41244) H17(0.552807)
 H1(0.450806) H5(0.485568) H24(0.241672) H23(0.331465) H27(0.16731)
 H29(0.288116) H20(0.510645) H12(0.294161) H15(0.287185) H8(0.682489)
 H19(0.631342) H35(0.329604) H30(0.227757) H11(0.351705) H6(0.597872)
 H25(0.117521) H33(0.146603) H39(0.285235) H32(0.089042) H7(0.695453)
 H38(0.313901) H37(0.35189) H56A(0.018317) H56B(0.079804) H49A(0.250795)
 H49B(0.238878) H26(0.081539) H48A(0.136808) H48B(0.160216) H31(0.126924)
 H36(0.355413) H58A(0.000976) H58B(0.084949) H13(0.23002) H14(0.225877)
 H59A(0.138935) H59B(0.056057) H57A(-0.039866) H57B(0.039043) H50A(0.187971)
 H50B(0.160298) H47A(0.476722) H47B(0.388086) H47C(0.395242) H47D(0.440483)
 H43A(0.198207) H43B(0.129511) H44A(0.43919) H44B(0.50906) H44C(0.441963)
 H44D(0.521434) H42A(0.05166) H42B(0.12409) H41A(0.028746) H41B(0.046607)
 H51A(0.074245) H51B(0.040044) H40A(0.135618) H40B(0.175408) H46A(0.440798)
 H46B(0.518638) H18(0.651559) H45A(0.538793) H45B(0.583522) H52A(-0.13652)
 H52B(-0.106245) H55A(0.033823) H55B(0.068806) H54A(-0.030121) H54B(-0.034479)
 H54C(-0.049013) H54D(-0.016755) H53A(-0.153651) H53B(-0.151414) H46C(0.563886)
 H46D(0.518168) H45C(0.561076) H45D(0.468032) H52C(-0.150473) H52D(-0.113844)
 H53C(-0.139495) H53D(-0.168508)
 Fixed Y: H3(0.934081) H2(1.093702) H9(0.945246) H21(0.988261) H17(0.908992)
 H1(0.711502) H5(0.684217) H24(1.360716) H23(1.23653) H27(1.113019)
 H29(1.185752) H20(0.931756) H12(0.493232) H15(0.812918) H8(0.916518)
 H19(0.865205) H35(0.828258) H30(1.325324) H11(0.603849) H6(0.654154)
 H25(1.366836) H33(1.039375) H39(0.692819) H32(1.182316) H7(0.769961)
 H38(0.548571) H37(0.544113) H56A(0.952285) H56B(0.959825) H49A(1.047306)
 H49B(1.087819) H26(1.245611) H48A(1.119205) H48B(1.193706) H31(1.324118)
 H36(0.683891) H58A(0.714274) H58B(0.708014) H13(0.542395) H14(0.704211)
 H59A(0.760264) H59B(0.81393) H57A(0.838106) H57B(0.82388) H50A(0.941457)
 H50B(0.929103) H47A(1.005487) H47B(1.053489) H47C(1.092653) H47D(0.992317)
 H43A(0.933857) H43B(0.992147) H44A(1.172455) H44B(1.096495) H44C(1.166664)
 H44D(1.098426) H42A(0.873908) H42B(0.797275) H41A(0.874511) H41B(0.764111)
 H51A(1.006663) H51B(0.966289) H40A(0.854989) H40B(0.773897) H46A(1.207436)
 H46B(1.157916) H18(0.853457) H45A(1.237489) H45B(1.137479) H52A(1.061334)
 H52B(1.155243) H55A(1.129636) H55B(1.025691) H54A(0.955123) H54B(1.056552)
 H54C(1.069565) H54D(0.964949) H53A(1.085816) H53B(0.982452) H46C(1.060871)
 H46D(1.127169) H45C(1.208619) H45D(1.225129) H52C(1.063816) H52D(0.960306)
 H53C(0.934298) H53D(1.041823)
 Fixed Z: H3(0.914231) H2(0.653338) H9(0.883277) H21(0.594955) H17(0.761959)
 H1(0.789907) H5(0.896823) H24(0.616268) H23(0.6504) H27(0.724877)
 H29(0.824939) H20(0.552164) H12(0.678016) H15(0.627732) H8(0.96703)
 H19(0.613453) H35(0.978246) H30(0.841587) H11(0.75299) H6(0.980722)
 H25(0.639216) H33(0.90821) H39(0.816105) H32(0.926979) H7(1.017349)
 H38(0.867544) H37(0.972835) H56A(0.940629) H56B(1.008355) H49A(0.560067)
 H49B(0.492136) H26(0.694954) H48A(0.568948) H48B(0.523549) H31(0.89283)
 H36(1.029402) H58A(0.934311) H58B(0.988806) H13(0.577275) H14(0.55349)
 H59A(0.913641) H59B(0.877492) H57A(0.978354) H57B(1.036359) H50A(0.465458)
 H50B(0.526611) H47A(0.937949) H47B(0.926232) H47C(0.924487) H47D(0.933024)
 H43A(0.634073) H43B(0.654348) H44A(0.807216) H44B(0.80786) H44C(0.800648)
 H44D(0.818829) H42A(0.599317) H42B(0.620581) H41A(0.693993) H41B(0.685637)
 H51A(0.417131) H51B(0.470576) H40A(0.777539) H40B(0.745945) H46A(0.928376)
 H46B(0.975323) H18(0.718615) H45A(0.880815) H45B(0.901531) H52A(0.653643)
 H52B(0.692977) H55A(0.772645) H55B(0.767391) H54A(0.798998) H54B(0.830228)
 H54C(0.820988) H54D(0.813114) H53A(0.762734) H53B(0.733729) H46C(0.948602)
 H46D(0.98647) H45C(0.904616) H45D(0.904366) H52C(0.666967) H52D(0.666552)
 H53C(0.74004) H53D(0.743793)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.33670(2) 0.94492(3) 0.78251(2) 0.02055(17) Uani 1 1 d . . . . .
O2 O 0.4283(3) 1.0513(4) 0.8515(3) 0.0281(13) Uani 1 1 d . . . . .
N5 N 0.2562(4) 1.0142(5) 0.8462(3) 0.0221(14) Uani 1 1 d . . . . .
N1 N 0.4529(4) 0.8391(5) 0.8288(3) 0.0235(15) Uani 1 1 d . . . . .
N3 N 0.4157(4) 0.9883(5) 0.7119(3) 0.0235(15) Uani 1 1 d . . . . .
N6 N 0.2900(4) 0.8612(5) 0.8587(3) 0.0260(15) Uani 1 1 d . . . . .
N4 N 0.3080(4) 1.0825(5) 0.7128(3) 0.0240(15) Uani 1 1 d . . . . .
O1 O 0.1968(4) 0.9065(4) 0.7205(3) 0.0307(14) Uani 1 1 d . . . . .
N2 N 0.3583(4) 0.7906(5) 0.7424(3) 0.0255(15) Uani 1 1 d . . . . .
C3 C 0.2602(5) 0.9360(6) 0.8785(4) 0.0278(19) Uani 1 1 d . . . . .
H3 H 0.242486 0.934081 0.914231 0.033 Uiso 1 1 calc R U . . .
C2 C 0.3666(5) 1.0599(6) 0.6875(4) 0.0243(17) Uani 1 1 d . . . . .
H2 H 0.373149 1.093702 0.653338 0.029 Uiso 1 1 calc R U . . .
C16 C 0.4725(5) 0.9557(6) 0.6829(4) 0.0252(18) Uani 1 1 d . . . . .
O5 O 0.1235(4) 0.8854(5) 0.9511(3) 0.0422(17) Uani 1 1 d . . . . .
C9 C 0.5792(5) 0.8855(6) 0.9028(4) 0.0272(18) Uani 1 1 d . . . . .
H9 H 0.575089 0.945246 0.883277 0.033 Uiso 1 1 calc R U . . .
C21 C 0.4611(5) 0.9611(6) 0.6205(4) 0.030(2) Uani 1 1 d . . . . .
H21 H 0.412440 0.988261 0.594955 0.036 Uiso 1 1 calc R U . . .
C17 C 0.5442(5) 0.9143(6) 0.7192(4) 0.0276(19) Uani 1 1 d . . . . .
H17 H 0.552807 0.908992 0.761959 0.033 Uiso 1 1 calc R U . . .
C1 C 0.4245(5) 0.7711(6) 0.7872(4) 0.0234(17) Uani 1 1 d . . . . .
H1 H 0.450806 0.711502 0.789907 0.028 Uiso 1 1 calc R U . . .
C10 C 0.3257(5) 0.7209(6) 0.6983(4) 0.0274(18) Uani 1 1 d . . . . .
C28 C 0.2223(5) 1.0965(6) 0.8629(4) 0.0250(18) Uani 1 1 d . . . . .
C5 C 0.5263(5) 0.7313(6) 0.9104(4) 0.0271(18) Uani 1 1 d . . . . .
H5 H 0.485568 0.684217 0.896823 0.032 Uiso 1 1 calc R U . . .
C22 C 0.2587(5) 1.1607(6) 0.6910(4) 0.0243(17) Uani 1 1 d . . . . .
C34 C 0.3043(5) 0.7763(6) 0.8924(4) 0.0258(18) Uani 1 1 d . . . . .
C24 C 0.2273(5) 1.3111(6) 0.6392(4) 0.0302(19) Uani 1 1 d . . . . .
H24 H 0.241672 1.360716 0.616268 0.036 Uiso 1 1 calc R U . . .
C4 C 0.5191(5) 0.8176(6) 0.8792(4) 0.0248(18) Uani 1 1 d . . . . .
C23 C 0.2802(5) 1.2367(6) 0.6587(4) 0.0265(18) Uani 1 1 d . . . . .
H23 H 0.331465 1.236530 0.650400 0.032 Uiso 1 1 calc R U . . .
C27 C 0.1834(5) 1.1637(6) 0.7037(4) 0.0280(18) Uani 1 1 d . . . . .
H27 H 0.167310 1.113019 0.724877 0.034 Uiso 1 1 calc R U . . .
C29 C 0.2465(5) 1.1841(6) 0.8448(4) 0.0268(18) Uani 1 1 d . . . . .
H29 H 0.288116 1.185752 0.824939 0.032 Uiso 1 1 calc R U . . .
C20 C 0.5195(5) 0.9275(6) 0.5950(4) 0.031(2) Uani 1 1 d . . . . .
H20 H 0.510645 0.931756 0.552164 0.037 Uiso 1 1 calc R U . . .
C12 C 0.2922(6) 0.5584(7) 0.6679(5) 0.036(2) Uani 1 1 d . . . . .
H12 H 0.294161 0.493232 0.678016 0.043 Uiso 1 1 calc R U . . .
C15 C 0.2880(5) 0.7479(7) 0.6383(4) 0.031(2) Uani 1 1 d . . . . .
H15 H 0.287185 0.812918 0.627732 0.037 Uiso 1 1 calc R U . . .
C8 C 0.6427(5) 0.8688(7) 0.9524(4) 0.032(2) Uani 1 1 d . . . . .
H8 H 0.682489 0.916518 0.967030 0.039 Uiso 1 1 calc R U . . .
C19 C 0.5910(5) 0.8876(6) 0.6312(5) 0.033(2) Uani 1 1 d . . . . .
H19 H 0.631342 0.865205 0.613453 0.040 Uiso 1 1 calc R U . . .
C35 C 0.3259(5) 0.7715(6) 0.9554(4) 0.0291(19) Uani 1 1 d . . . . .
H35 H 0.329604 0.828258 0.978246 0.035 Uiso 1 1 calc R U . . .
C30 C 0.2113(5) 1.2673(6) 0.8552(4) 0.031(2) Uani 1 1 d . . . . .
H30 H 0.227757 1.325324 0.841587 0.037 Uiso 1 1 calc R U . . .
C11 C 0.3268(6) 0.6243(6) 0.7123(4) 0.032(2) Uani 1 1 d . . . . .
H11 H 0.351705 0.603849 0.752990 0.038 Uiso 1 1 calc R U . . .
C6 C 0.5927(5) 0.7138(7) 0.9610(4) 0.034(2) Uani 1 1 d . . . . .
H6 H 0.597872 0.654154 0.980722 0.041 Uiso 1 1 calc R U . . .
C25 C 0.1532(6) 1.3147(7) 0.6525(5) 0.035(2) Uani 1 1 d . . . . .
H25 H 0.117521 1.366836 0.639216 0.043 Uiso 1 1 calc R U . . .
C33 C 0.1634(5) 1.0971(7) 0.8943(4) 0.032(2) Uani 1 1 d . . . . .
H33 H 0.146603 1.039375 0.908210 0.039 Uiso 1 1 calc R U . . .
C39 C 0.3000(5) 0.6914(6) 0.8594(4) 0.0292(19) Uani 1 1 d . . . . .
H39 H 0.285235 0.692819 0.816105 0.035 Uiso 1 1 calc R U . . .
C32 C 0.1289(5) 1.1827(7) 0.9054(5) 0.038(2) Uani 1 1 d . . . . .
H32 H 0.089042 1.182316 0.926979 0.045 Uiso 1 1 calc R U . . .
C7 C 0.6506(5) 0.7817(7) 0.9825(4) 0.033(2) Uani 1 1 d . . . . .
H7 H 0.695453 0.769961 1.017349 0.039 Uiso 1 1 calc R U . . .
C38 C 0.3172(5) 0.6056(6) 0.8901(4) 0.033(2) Uani 1 1 d . . . . .
H38 H 0.313901 0.548571 0.867544 0.039 Uiso 1 1 calc R U . . .
C37 C 0.3389(5) 0.6029(7) 0.9523(4) 0.035(2) Uani 1 1 d . . . . .
H37 H 0.351890 0.544113 0.972835 0.041 Uiso 1 1 calc R U . . .
C56 C 0.0588(7) 0.9172(8) 0.9730(6) 0.053(3) Uani 1 1 d . . . . .
H56A H 0.018317 0.952285 0.940629 0.064 Uiso 1 1 calc R U . . .
H56B H 0.079804 0.959825 1.008355 0.064 Uiso 1 1 calc R U . . .
C49 C 0.2104(7) 1.0611(8) 0.5204(6) 0.051(3) Uani 1 1 d . . . . .
H49A H 0.250795 1.047306 0.560067 0.061 Uiso 1 1 calc R U . . .
H49B H 0.238878 1.087819 0.492136 0.061 Uiso 1 1 calc R U . . .
C26 C 0.1317(5) 1.2425(7) 0.6850(4) 0.033(2) Uani 1 1 d . . . . .
H26 H 0.081539 1.245611 0.694954 0.039 Uiso 1 1 calc R U . . .
C48 C 0.1451(6) 1.1272(8) 0.5281(5) 0.042(2) Uani 1 1 d . . . . .
H48A H 0.136808 1.119205 0.568948 0.051 Uiso 1 1 calc R U . . .
H48B H 0.160216 1.193706 0.523549 0.051 Uiso 1 1 calc R U . . .
C31 C 0.1516(5) 1.2668(7) 0.8858(4) 0.032(2) Uani 1 1 d . . . . .
H31 H 0.126924 1.324118 0.892830 0.038 Uiso 1 1 calc R U . . .
C36 C 0.3422(6) 0.6860(7) 0.9861(4) 0.034(2) Uani 1 1 d . . . . .
H36 H 0.355413 0.683891 1.029402 0.041 Uiso 1 1 calc R U . . .
C58 C 0.0481(7) 0.7509(8) 0.9591(6) 0.056(3) Uani 1 1 d . . . . .
H58A H 0.000976 0.714274 0.934311 0.067 Uiso 1 1 calc R U . . .
H58B H 0.084949 0.708014 0.988806 0.067 Uiso 1 1 calc R U . . .
C13 C 0.2541(6) 0.5875(7) 0.6079(5) 0.040(2) Uani 1 1 d . . . . .
H13 H 0.230020 0.542395 0.577275 0.048 Uiso 1 1 calc R U . . .
C14 C 0.2521(6) 0.6834(7) 0.5939(4) 0.037(2) Uani 1 1 d . . . . .
H14 H 0.225877 0.704211 0.553490 0.045 Uiso 1 1 calc R U . . .
C59 C 0.0935(6) 0.7999(8) 0.9184(6) 0.047(3) Uani 1 1 d . . . . .
H59A H 0.138935 0.760264 0.913641 0.057 Uiso 1 1 calc R U . . .
H59B H 0.056057 0.813930 0.877492 0.057 Uiso 1 1 calc R U . . .
C57 C 0.0203(6) 0.8325(9) 0.9915(5) 0.051(3) Uani 1 1 d . . . . .
H57A H -0.039866 0.838106 0.978354 0.061 Uiso 1 1 calc R U . . .
H57B H 0.039043 0.823880 1.036359 0.061 Uiso 1 1 calc R U . . .
C50 C 0.1627(7) 0.9738(8) 0.4939(6) 0.054(3) Uani 1 1 d . . . . .
H50A H 0.187971 0.941457 0.465458 0.065 Uiso 1 1 calc R U . . .
H50B H 0.160298 0.929103 0.526611 0.065 Uiso 1 1 calc R U . . .
O3 O 0.0727(4) 1.1021(5) 0.4811(3) 0.0426(17) Uani 1 1 d . . . . .
C47 C 0.4406(6) 1.0568(7) 0.9162(4) 0.036(2) Uani 1 1 d . . . . .
H47A H 0.476722 1.005487 0.937949 0.044 Uiso 0.6 1 calc R U P A 1
H47B H 0.388086 1.053489 0.926232 0.044 Uiso 0.6 1 calc R U P A 1
H47C H 0.395242 1.092653 0.924487 0.044 Uiso 0.4 1 calc R U P B 2
H47D H 0.440483 0.992317 0.933024 0.044 Uiso 0.4 1 calc R U P B 2
C43 C 0.1577(6) 0.9305(7) 0.6574(5) 0.041(2) Uani 1 1 d . . . . .
H43A H 0.198207 0.933857 0.634073 0.049 Uiso 1 1 calc R U . . .
H43B H 0.129511 0.992147 0.654348 0.049 Uiso 1 1 calc R U . . .
C44 C 0.4760(5) 1.1247(7) 0.8325(5) 0.034(2) Uani 1 1 d . . . . .
H44A H 0.439190 1.172455 0.807216 0.041 Uiso 0.7 1 calc R U P C 1
H44B H 0.509060 1.096495 0.807860 0.041 Uiso 0.7 1 calc R U P C 1
H44C H 0.441963 1.166664 0.800648 0.041 Uiso 0.3 1 calc R U P D 2
H44D H 0.521434 1.098426 0.818829 0.041 Uiso 0.3 1 calc R U P D 2
C42 C 0.0977(6) 0.8522(8) 0.6338(5) 0.048(3) Uani 1 1 d . . . . .
H42A H 0.051660 0.873908 0.599317 0.058 Uiso 1 1 calc R U . . .
H42B H 0.124090 0.797275 0.620581 0.058 Uiso 1 1 calc R U . . .
C41 C 0.0698(7) 0.8286(9) 0.6887(5) 0.054(3) Uani 1 1 d . . . . .
H41A H 0.028746 0.874511 0.693993 0.064 Uiso 1 1 calc R U . . .
H41B H 0.046607 0.764111 0.685637 0.064 Uiso 1 1 calc R U . . .
C51 C 0.0818(7) 1.0077(8) 0.4617(6) 0.056(3) Uani 1 1 d . . . . .
H51A H 0.074245 1.006663 0.417131 0.067 Uiso 1 1 calc R U . . .
H51B H 0.040044 0.966289 0.470576 0.067 Uiso 1 1 calc R U . . .
C40 C 0.1470(6) 0.8356(8) 0.7392(6) 0.054(3) Uani 1 1 d . . . . .
H40A H 0.135618 0.854989 0.777539 0.065 Uiso 1 1 calc R U . . .
H40B H 0.175408 0.773897 0.745945 0.065 Uiso 1 1 calc R U . . .
C46 C 0.4823(11) 1.1571(14) 0.9329(8) 0.039(4) Uani 0.6 1 d . . P E 1
H46A H 0.440798 1.207436 0.928376 0.046 Uiso 0.6 1 calc R U P E 1
H46B H 0.518638 1.157916 0.975323 0.046 Uiso 0.6 1 calc R U P E 1
C18 C 0.6029(5) 0.8810(6) 0.6934(4) 0.030(2) Uani 1 1 d . . . . .
H18 H 0.651559 0.853457 0.718615 0.037 Uiso 1 1 calc R U . . .
C45 C 0.5301(11) 1.1698(16) 0.8878(10) 0.032(4) Uani 0.7 1 d . U P E 1
H45A H 0.538793 1.237489 0.880815 0.038 Uiso 0.7 1 calc R U P E 1
H45B H 0.583522 1.137479 0.901531 0.038 Uiso 0.7 1 calc R U P E 1
O4 O -0.0209(5) 1.0638(8) 0.6960(4) 0.077(3) Uani 1 1 d . . . . .
C52 C -0.0996(12) 1.0858(19) 0.6923(8) 0.066(6) Uani 0.7 1 d . . P F 1
H52A H -0.136520 1.061334 0.653643 0.079 Uiso 0.7 1 calc R U P F 1
H52B H -0.106245 1.155243 0.692977 0.079 Uiso 0.7 1 calc R U P F 1
C55 C 0.0185(7) 1.0643(10) 0.7585(5) 0.059(3) Uani 1 1 d . . . . .
H55A H 0.033823 1.129636 0.772645 0.071 Uiso 1 1 calc R U . . .
H55B H 0.068806 1.025691 0.767391 0.071 Uiso 1 1 calc R U . . .
C54 C -0.0395(7) 1.0236(10) 0.7912(6) 0.060(3) Uani 1 1 d . . . . .
H54A H -0.030121 0.955123 0.798998 0.072 Uiso 0.7 1 calc R U P G 1
H54B H -0.034479 1.056552 0.830228 0.072 Uiso 0.7 1 calc R U P G 1
H54C H -0.049013 1.069565 0.820988 0.072 Uiso 0.3 1 calc R U P H 2
H54D H -0.016755 0.964949 0.813114 0.072 Uiso 0.3 1 calc R U P H 2
C53 C -0.121(2) 1.042(3) 0.746(2) 0.078(13) Uani 0.7 1 d . . P F 1
H53A H -0.153651 1.085816 0.762734 0.093 Uiso 0.7 1 calc R U P F 1
H53B H -0.151414 0.982452 0.733729 0.093 Uiso 0.7 1 calc R U P F 1
C46A C 0.5163(12) 1.1022(15) 0.9457(11) 0.025(5) Uani 0.4 1 d . . P E 2
H46C H 0.563886 1.060871 0.948602 0.030 Uiso 0.4 1 calc R U P E 2
H46D H 0.518168 1.127169 0.986470 0.030 Uiso 0.4 1 calc R U P E 2
C45A C 0.508(3) 1.177(4) 0.900(2) 0.030(7) Uani 0.3 1 d . U P E 2
H45C H 0.561076 1.208619 0.904616 0.036 Uiso 0.3 1 calc R U P E 2
H45D H 0.468032 1.225129 0.904366 0.036 Uiso 0.3 1 calc R U P E 2
C52A C -0.108(3) 1.019(4) 0.691(2) 0.061(13) Uani 0.3 1 d . . P F 2
H52C H -0.150473 1.063816 0.666967 0.073 Uiso 0.3 1 calc R U P F 2
H52D H -0.113844 0.960306 0.666552 0.073 Uiso 0.3 1 calc R U P F 2
C53A C -0.124(5) 1.001(8) 0.739(3) 0.08(3) Uani 0.3 1 d . . P F 2
H53C H -0.139495 0.934298 0.740040 0.099 Uiso 0.3 1 calc R U P F 2
H53D H -0.168508 1.041823 0.743793 0.099 Uiso 0.3 1 calc R U P F 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O2 2.408(6) . ?
Dy1 N5 2.478(7) . ?
Dy1 N1 2.472(7) . ?
Dy1 N3 2.464(7) . ?
Dy1 N6 2.425(7) . ?
Dy1 N4 2.475(7) . ?
Dy1 O1 2.469(6) . ?
Dy1 N2 2.438(7) . ?
O2 C47 1.437(11) . ?
O2 C44 1.463(10) . ?
N5 C3 1.321(11) . ?
N5 C28 1.402(10) . ?
N1 C1 1.343(11) . ?
N1 C4 1.398(11) . ?
N3 C2 1.333(10) . ?
N3 C16 1.404(10) . ?
N6 C3 1.312(11) . ?
N6 C34 1.410(11) . ?
N4 C2 1.333(11) . ?
N4 C22 1.395(10) . ?
O1 C43 1.446(11) . ?
O1 C40 1.459(12) . ?
N2 C1 1.319(11) . ?
N2 C10 1.407(11) . ?
C3 H3 0.9500 . ?
C2 H2 0.9500 . ?
C16 C21 1.386(13) . ?
C16 C17 1.397(12) . ?
O5 C56 1.414(12) . ?
O5 C59 1.438(12) . ?
C9 H9 0.9500 . ?
C9 C4 1.398(12) . ?
C9 C8 1.348(13) . ?
C21 H21 0.9500 . ?
C21 C20 1.379(13) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(12) . ?
C1 H1 0.9500 . ?
C10 C15 1.393(12) . ?
C10 C11 1.404(13) . ?
C28 C29 1.406(12) . ?
C28 C33 1.398(12) . ?
C5 H5 0.9500 . ?
C5 C4 1.402(12) . ?
C5 C6 1.391(12) . ?
C22 C23 1.412(12) . ?
C22 C27 1.402(12) . ?
C34 C35 1.383(13) . ?
C34 C39 1.409(13) . ?
C24 H24 0.9500 . ?
C24 C23 1.378(12) . ?
C24 C25 1.388(13) . ?
C23 H23 0.9500 . ?
C27 H27 0.9500 . ?
C27 C26 1.412(12) . ?
C29 H29 0.9500 . ?
C29 C30 1.374(12) . ?
C20 H20 0.9500 . ?
C20 C19 1.386(13) . ?
C12 H12 0.9500 . ?
C12 C11 1.381(13) . ?
C12 C13 1.400(14) . ?
C15 H15 0.9500 . ?
C15 C14 1.373(13) . ?
C8 H8 0.9500 . ?
C8 C7 1.399(13) . ?
C19 H19 0.9500 . ?
C19 C18 1.381(14) . ?
C35 H35 0.9500 . ?
C35 C36 1.387(13) . ?
C30 H30 0.9500 . ?
C30 C31 1.395(13) . ?
C11 H11 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.366(13) . ?
C25 H25 0.9500 . ?
C25 C26 1.376(14) . ?
C33 H33 0.9500 . ?
C33 C32 1.403(13) . ?
C39 H39 0.9500 . ?
C39 C38 1.391(12) . ?
C32 H32 0.9500 . ?
C32 C31 1.366(14) . ?
C7 H7 0.9500 . ?
C38 H38 0.9500 . ?
C38 C37 1.364(14) . ?
C37 H37 0.9500 . ?
C37 C36 1.401(14) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.487(16) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C48 1.507(15) . ?
C49 C50 1.510(15) . ?
C26 H26 0.9500 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 O3 1.433(12) . ?
C31 H31 0.9500 . ?
C36 H36 0.9500 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.540(15) . ?
C58 C57 1.521(18) . ?
C13 H13 0.9500 . ?
C13 C14 1.394(15) . ?
C14 H14 0.9500 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.451(17) . ?
O3 C51 1.431(13) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 H47C 0.9900 . ?
C47 H47D 0.9900 . ?
C47 C46 1.587(19) . ?
C47 C46A 1.43(2) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C42 1.503(14) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 H44C 0.9900 . ?
C44 H44D 0.9900 . ?
C44 C45 1.48(2) . ?
C44 C45A 1.66(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C41 1.503(17) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C40 1.488(14) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C45 1.50(2) . ?
C18 H18 0.9500 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
O4 C52 1.36(2) . ?
O4 C55 1.395(15) . ?
O4 C52A 1.60(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.50(5) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C54 1.518(17) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 H54C 0.9900 . ?
C54 H54D 0.9900 . ?
C54 C53 1.50(4) . ?
C54 C53A 1.62(8) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C46A H46C 0.9900 . ?
C46A H46D 0.9900 . ?
C46A C45A 1.47(6) . ?
C45A H45C 0.9900 . ?
C45A H45D 0.9900 . ?
C52A H52C 0.9900 . ?
C52A H52D 0.9900 . ?
C52A C53A 1.23(10) . ?
C53A H53C 0.9900 . ?
C53A H53D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Dy1 N5 74.6(2) . . ?
O2 Dy1 N1 78.8(2) . . ?
O2 Dy1 N3 84.1(2) . . ?
O2 Dy1 N6 97.0(2) . . ?
O2 Dy1 N4 84.3(2) . . ?
O2 Dy1 O1 148.9(2) . . ?
O2 Dy1 N2 131.8(2) . . ?
N1 Dy1 N5 120.2(2) . . ?
N1 Dy1 N4 137.7(2) . . ?
N3 Dy1 N5 142.2(2) . . ?
N3 Dy1 N1 84.6(2) . . ?
N3 Dy1 N4 55.0(2) . . ?
N3 Dy1 O1 107.6(2) . . ?
N6 Dy1 N5 54.3(2) . . ?
N6 Dy1 N1 77.7(2) . . ?
N6 Dy1 N3 161.7(2) . . ?
N6 Dy1 N4 143.3(2) . . ?
N6 Dy1 O1 80.8(2) . . ?
N6 Dy1 N2 87.1(2) . . ?
N4 Dy1 N5 91.5(2) . . ?
O1 Dy1 N5 79.2(2) . . ?
O1 Dy1 N1 129.9(2) . . ?
O1 Dy1 N4 79.8(2) . . ?
N2 Dy1 N5 138.2(2) . . ?
N2 Dy1 N1 55.1(2) . . ?
N2 Dy1 N3 78.8(2) . . ?
N2 Dy1 N4 119.1(2) . . ?
N2 Dy1 O1 79.3(2) . . ?
C47 O2 Dy1 125.7(5) . . ?
C47 O2 C44 109.8(7) . . ?
C44 O2 Dy1 124.3(5) . . ?
C3 N5 Dy1 92.8(5) . . ?
C3 N5 C28 120.3(7) . . ?
C28 N5 Dy1 146.3(5) . . ?
C1 N1 Dy1 92.7(5) . . ?
C1 N1 C4 118.0(7) . . ?
C4 N1 Dy1 147.9(5) . . ?
C2 N3 Dy1 93.7(5) . . ?
C2 N3 C16 119.5(7) . . ?
C16 N3 Dy1 144.4(5) . . ?
C3 N6 Dy1 95.5(5) . . ?
C3 N6 C34 121.4(8) . . ?
C34 N6 Dy1 140.2(5) . . ?
C2 N4 Dy1 93.2(5) . . ?
C2 N4 C22 119.3(7) . . ?
C22 N4 Dy1 147.4(6) . . ?
C43 O1 Dy1 128.0(5) . . ?
C43 O1 C40 108.2(7) . . ?
C40 O1 Dy1 122.4(5) . . ?
C1 N2 Dy1 94.9(5) . . ?
C1 N2 C10 119.0(7) . . ?
C10 N2 Dy1 145.7(5) . . ?
N5 C3 H3 121.8 . . ?
N6 C3 N5 116.5(8) . . ?
N6 C3 H3 121.8 . . ?
N3 C2 H2 121.2 . . ?
N4 C2 N3 117.6(8) . . ?
N4 C2 H2 121.2 . . ?
C21 C16 N3 123.8(8) . . ?
C21 C16 C17 118.4(8) . . ?
C17 C16 N3 117.8(8) . . ?
C56 O5 C59 104.7(8) . . ?
C4 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
C8 C9 C4 122.1(8) . . ?
C16 C21 H21 119.6 . . ?
C20 C21 C16 120.7(8) . . ?
C20 C21 H21 119.6 . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.7(9) . . ?
C18 C17 H17 119.6 . . ?
N1 C1 H1 121.5 . . ?
N2 C1 N1 117.1(7) . . ?
N2 C1 H1 121.5 . . ?
C15 C10 N2 119.4(8) . . ?
C15 C10 C11 117.7(8) . . ?
C11 C10 N2 122.9(8) . . ?
N5 C28 C29 118.3(7) . . ?
C33 C28 N5 124.1(8) . . ?
C33 C28 C29 117.6(8) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C6 C5 C4 120.6(8) . . ?
N4 C22 C23 124.7(7) . . ?
N4 C22 C27 116.6(8) . . ?
C27 C22 C23 118.6(8) . . ?
C35 C34 N6 124.3(8) . . ?
C35 C34 C39 118.2(8) . . ?
C39 C34 N6 117.3(8) . . ?
C23 C24 H24 119.5 . . ?
C23 C24 C25 121.0(9) . . ?
C25 C24 H24 119.5 . . ?
N1 C4 C9 120.1(8) . . ?
N1 C4 C5 122.8(8) . . ?
C9 C4 C5 117.0(8) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.4(8) . . ?
C24 C23 H23 119.8 . . ?
C22 C27 H27 120.1 . . ?
C22 C27 C26 119.7(9) . . ?
C26 C27 H27 120.1 . . ?
C28 C29 H29 119.2 . . ?
C30 C29 C28 121.6(8) . . ?
C30 C29 H29 119.2 . . ?
C21 C20 H20 119.6 . . ?
C21 C20 C19 120.9(9) . . ?
C19 C20 H20 119.6 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.2(9) . . ?
C13 C12 H12 119.9 . . ?
C10 C15 H15 119.0 . . ?
C14 C15 C10 121.9(9) . . ?
C14 C15 H15 119.0 . . ?
C9 C8 H8 119.7 . . ?
C9 C8 C7 120.6(8) . . ?
C7 C8 H8 119.7 . . ?
C20 C19 H19 120.5 . . ?
C18 C19 C20 119.1(9) . . ?
C18 C19 H19 120.5 . . ?
C34 C35 H35 119.2 . . ?
C34 C35 C36 121.7(9) . . ?
C36 C35 H35 119.2 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.2(9) . . ?
C31 C30 H30 119.9 . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.0(9) . . ?
C12 C11 H11 119.5 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.6(9) . . ?
C7 C6 H6 119.7 . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.7(8) . . ?
C26 C25 H25 120.2 . . ?
C28 C33 H33 120.0 . . ?
C28 C33 C32 120.1(9) . . ?
C32 C33 H33 120.0 . . ?
C34 C39 H39 119.9 . . ?
C38 C39 C34 120.3(9) . . ?
C38 C39 H39 119.9 . . ?
C33 C32 H32 119.4 . . ?
C31 C32 C33 121.2(9) . . ?
C31 C32 H32 119.4 . . ?
C8 C7 H7 120.5 . . ?
C6 C7 C8 119.0(8) . . ?
C6 C7 H7 120.5 . . ?
C39 C38 H38 119.9 . . ?
C37 C38 C39 120.3(9) . . ?
C37 C38 H38 119.9 . . ?
C38 C37 H37 119.7 . . ?
C38 C37 C36 120.6(9) . . ?
C36 C37 H37 119.7 . . ?
O5 C56 H56A 110.2 . . ?
O5 C56 H56B 110.2 . . ?
O5 C56 C57 107.5(9) . . ?
H56A C56 H56B 108.5 . . ?
C57 C56 H56A 110.2 . . ?
C57 C56 H56B 110.2 . . ?
H49A C49 H49B 109.1 . . ?
C48 C49 H49A 111.2 . . ?
C48 C49 H49B 111.2 . . ?
C48 C49 C50 102.8(9) . . ?
C50 C49 H49A 111.2 . . ?
C50 C49 H49B 111.2 . . ?
C27 C26 H26 119.7 . . ?
C25 C26 C27 120.6(8) . . ?
C25 C26 H26 119.7 . . ?
C49 C48 H48A 110.6 . . ?
C49 C48 H48B 110.6 . . ?
H48A C48 H48B 108.8 . . ?
O3 C48 C49 105.6(8) . . ?
O3 C48 H48A 110.6 . . ?
O3 C48 H48B 110.6 . . ?
C30 C31 H31 120.4 . . ?
C32 C31 C30 119.2(8) . . ?
C32 C31 H31 120.4 . . ?
C35 C36 C37 118.9(9) . . ?
C35 C36 H36 120.6 . . ?
C37 C36 H36 120.6 . . ?
H58A C58 H58B 109.0 . . ?
C59 C58 H58A 111.0 . . ?
C59 C58 H58B 111.0 . . ?
C57 C58 H58A 111.0 . . ?
C57 C58 H58B 111.0 . . ?
C57 C58 C59 103.7(9) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 C12 119.1(9) . . ?
C14 C13 H13 120.5 . . ?
C15 C14 C13 120.1(9) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
O5 C59 C58 103.3(9) . . ?
O5 C59 H59A 111.1 . . ?
O5 C59 H59B 111.1 . . ?
C58 C59 H59A 111.1 . . ?
C58 C59 H59B 111.1 . . ?
H59A C59 H59B 109.1 . . ?
C56 C57 C58 104.3(9) . . ?
C56 C57 H57A 110.9 . . ?
C56 C57 H57B 110.9 . . ?
C58 C57 H57A 110.9 . . ?
C58 C57 H57B 110.9 . . ?
H57A C57 H57B 108.9 . . ?
C49 C50 H50A 110.7 . . ?
C49 C50 H50B 110.7 . . ?
H50A C50 H50B 108.8 . . ?
C51 C50 C49 105.0(9) . . ?
C51 C50 H50A 110.7 . . ?
C51 C50 H50B 110.7 . . ?
C51 O3 C48 108.4(8) . . ?
O2 C47 H47A 111.2 . . ?
O2 C47 H47B 111.2 . . ?
O2 C47 H47C 109.5 . . ?
O2 C47 H47D 109.5 . . ?
O2 C47 C46 102.6(9) . . ?
H47A C47 H47B 109.2 . . ?
H47C C47 H47D 108.1 . . ?
C46 C47 H47A 111.2 . . ?
C46 C47 H47B 111.2 . . ?
C46A C47 O2 110.7(12) . . ?
C46A C47 H47C 109.5 . . ?
C46A C47 H47D 109.5 . . ?
O1 C43 H43A 110.8 . . ?
O1 C43 H43B 110.8 . . ?
O1 C43 C42 104.9(9) . . ?
H43A C43 H43B 108.8 . . ?
C42 C43 H43A 110.8 . . ?
C42 C43 H43B 110.8 . . ?
O2 C44 H44A 110.0 . . ?
O2 C44 H44B 110.0 . . ?
O2 C44 H44C 112.5 . . ?
O2 C44 H44D 112.5 . . ?
O2 C44 C45 108.5(11) . . ?
O2 C44 C45A 96.0(18) . . ?
H44A C44 H44B 108.4 . . ?
H44C C44 H44D 110.1 . . ?
C45 C44 H44A 110.0 . . ?
C45 C44 H44B 110.0 . . ?
C45A C44 H44C 112.5 . . ?
C45A C44 H44D 112.5 . . ?
C43 C42 H42A 111.3 . . ?
C43 C42 H42B 111.3 . . ?
H42A C42 H42B 109.2 . . ?
C41 C42 C43 102.3(9) . . ?
C41 C42 H42A 111.3 . . ?
C41 C42 H42B 111.3 . . ?
C42 C41 H41A 111.4 . . ?
C42 C41 H41B 111.4 . . ?
H41A C41 H41B 109.2 . . ?
C40 C41 C42 102.1(9) . . ?
C40 C41 H41A 111.4 . . ?
C40 C41 H41B 111.4 . . ?
C50 C51 H51A 109.9 . . ?
C50 C51 H51B 109.9 . . ?
O3 C51 C50 109.0(9) . . ?
O3 C51 H51A 109.9 . . ?
O3 C51 H51B 109.9 . . ?
H51A C51 H51B 108.3 . . ?
O1 C40 C41 106.3(9) . . ?
O1 C40 H40A 110.5 . . ?
O1 C40 H40B 110.5 . . ?
C41 C40 H40A 110.5 . . ?
C41 C40 H40B 110.5 . . ?
H40A C40 H40B 108.7 . . ?
C47 C46 H46A 111.0 . . ?
C47 C46 H46B 111.0 . . ?
H46A C46 H46B 109.0 . . ?
C45 C46 C47 103.8(14) . . ?
C45 C46 H46A 111.0 . . ?
C45 C46 H46B 111.0 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.3(8) . . ?
C19 C18 H18 119.8 . . ?
C44 C45 C46 101.9(14) . . ?
C44 C45 H45A 111.4 . . ?
C44 C45 H45B 111.4 . . ?
C46 C45 H45A 111.4 . . ?
C46 C45 H45B 111.4 . . ?
H45A C45 H45B 109.3 . . ?
C52 O4 C55 103.9(11) . . ?
C55 O4 C52A 104(2) . . ?
O4 C52 H52A 110.0 . . ?
O4 C52 H52B 110.0 . . ?
O4 C52 C53 109(2) . . ?
H52A C52 H52B 108.3 . . ?
C53 C52 H52A 110.0 . . ?
C53 C52 H52B 110.0 . . ?
O4 C55 H55A 110.1 . . ?
O4 C55 H55B 110.1 . . ?
O4 C55 C54 108.1(10) . . ?
H55A C55 H55B 108.4 . . ?
C54 C55 H55A 110.1 . . ?
C54 C55 H55B 110.1 . . ?
C55 C54 H54A 111.4 . . ?
C55 C54 H54B 111.4 . . ?
C55 C54 H54C 110.5 . . ?
C55 C54 H54D 110.5 . . ?
C55 C54 C53A 106(3) . . ?
H54A C54 H54B 109.3 . . ?
H54C C54 H54D 108.7 . . ?
C53 C54 C55 101.6(19) . . ?
C53 C54 H54A 111.4 . . ?
C53 C54 H54B 111.4 . . ?
C53A C54 H54C 110.5 . . ?
C53A C54 H54D 110.5 . . ?
C52 C53 H53A 110.9 . . ?
C52 C53 H53B 110.9 . . ?
C54 C53 C52 104(3) . . ?
C54 C53 H53A 110.9 . . ?
C54 C53 H53B 110.9 . . ?
H53A C53 H53B 109.0 . . ?
C47 C46A H46C 112.6 . . ?
C47 C46A H46D 112.6 . . ?
C47 C46A C45A 96(2) . . ?
H46C C46A H46D 110.1 . . ?
C45A C46A H46C 112.6 . . ?
C45A C46A H46D 112.6 . . ?
C44 C45A H45C 110.5 . . ?
C44 C45A H45D 110.5 . . ?
C46A C45A C44 106(3) . . ?
C46A C45A H45C 110.5 . . ?
C46A C45A H45D 110.5 . . ?
H45C C45A H45D 108.7 . . ?
O4 C52A H52C 108.1 . . ?
O4 C52A H52D 108.1 . . ?
H52C C52A H52D 107.3 . . ?
C53A C52A O4 117(5) . . ?
C53A C52A H52C 108.1 . . ?
C53A C52A H52D 108.1 . . ?
C54 C53A H53C 110.9 . . ?
C54 C53A H53D 110.9 . . ?
C52A C53A C54 104(6) . . ?
C52A C53A H53C 110.9 . . ?
C52A C53A H53D 110.9 . . ?
H53C C53A H53D 108.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O2 C47 C46 -162.1(8) . . . . ?
Dy1 O2 C47 C46A 160.3(10) . . . . ?
Dy1 O2 C44 C45 -175.2(9) . . . . ?
Dy1 O2 C44 C45A 170.5(18) . . . . ?
Dy1 N5 C3 N6 -9.4(8) . . . . ?
Dy1 N5 C28 C29 -12.0(14) . . . . ?
Dy1 N5 C28 C33 165.4(7) . . . . ?
Dy1 N1 C1 N2 4.5(8) . . . . ?
Dy1 N1 C4 C9 -55.1(14) . . . . ?
Dy1 N1 C4 C5 121.0(10) . . . . ?
Dy1 N3 C2 N4 6.6(8) . . . . ?
Dy1 N3 C16 C21 127.5(9) . . . . ?
Dy1 N3 C16 C17 -51.6(13) . . . . ?
Dy1 N6 C3 N5 9.6(8) . . . . ?
Dy1 N6 C34 C35 123.9(9) . . . . ?
Dy1 N6 C34 C39 -52.9(11) . . . . ?
Dy1 N4 C2 N3 -6.6(8) . . . . ?
Dy1 N4 C22 C23 162.8(7) . . . . ?
Dy1 N4 C22 C27 -15.6(14) . . . . ?
Dy1 O1 C43 C42 150.3(6) . . . . ?
Dy1 O1 C40 C41 -176.5(7) . . . . ?
Dy1 N2 C1 N1 -4.6(8) . . . . ?
Dy1 N2 C10 C15 43.3(14) . . . . ?
Dy1 N2 C10 C11 -134.5(9) . . . . ?
O2 C47 C46 C45 -31.6(16) . . . . ?
O2 C47 C46A C45A 42(2) . . . . ?
O2 C44 C45 C46 -28.4(17) . . . . ?
O2 C44 C45A C46A 32(3) . . . . ?
N5 C28 C29 C30 174.9(8) . . . . ?
N5 C28 C33 C32 -175.7(8) . . . . ?
N3 C16 C21 C20 -179.9(8) . . . . ?
N3 C16 C17 C18 -179.8(8) . . . . ?
N6 C34 C35 C36 -177.4(8) . . . . ?
N6 C34 C39 C38 176.9(8) . . . . ?
N4 C22 C23 C24 -179.8(8) . . . . ?
N4 C22 C27 C26 177.7(8) . . . . ?
O1 C43 C42 C41 35.0(10) . . . . ?
N2 C10 C15 C14 -177.2(8) . . . . ?
N2 C10 C11 C12 178.3(8) . . . . ?
C3 N5 C28 C29 155.4(8) . . . . ?
C3 N5 C28 C33 -27.3(12) . . . . ?
C3 N6 C34 C35 -31.4(12) . . . . ?
C3 N6 C34 C39 151.9(8) . . . . ?
C2 N3 C16 C21 -29.1(12) . . . . ?
C2 N3 C16 C17 151.8(8) . . . . ?
C2 N4 C22 C23 -22.0(12) . . . . ?
C2 N4 C22 C27 159.5(8) . . . . ?
C16 N3 C2 N4 173.2(7) . . . . ?
C16 C21 C20 C19 0.0(14) . . . . ?
C16 C17 C18 C19 -0.5(13) . . . . ?
O5 C56 C57 C58 -18.6(13) . . . . ?
C9 C8 C7 C6 -0.2(14) . . . . ?
C21 C16 C17 C18 1.0(13) . . . . ?
C21 C20 C19 C18 0.6(14) . . . . ?
C17 C16 C21 C20 -0.8(13) . . . . ?
C1 N1 C4 C9 142.7(8) . . . . ?
C1 N1 C4 C5 -41.2(11) . . . . ?
C1 N2 C10 C15 -146.6(8) . . . . ?
C1 N2 C10 C11 35.6(12) . . . . ?
C10 N2 C1 N1 -179.0(7) . . . . ?
C10 C15 C14 C13 -1.4(14) . . . . ?
C28 N5 C3 N6 177.6(7) . . . . ?
C28 C29 C30 C31 1.7(13) . . . . ?
C28 C33 C32 C31 0.3(15) . . . . ?
C5 C6 C7 C8 -0.8(14) . . . . ?
C22 N4 C2 N3 176.0(7) . . . . ?
C22 C27 C26 C25 2.3(14) . . . . ?
C34 N6 C3 N5 174.1(7) . . . . ?
C34 C35 C36 C37 1.8(13) . . . . ?
C34 C39 C38 C37 -0.4(13) . . . . ?
C24 C25 C26 C27 -1.5(15) . . . . ?
C4 N1 C1 N2 175.2(7) . . . . ?
C4 C9 C8 C7 -0.2(14) . . . . ?
C4 C5 C6 C7 2.3(14) . . . . ?
C23 C22 C27 C26 -0.9(13) . . . . ?
C23 C24 C25 C26 -0.8(15) . . . . ?
C27 C22 C23 C24 -1.4(13) . . . . ?
C29 C28 C33 C32 1.7(13) . . . . ?
C29 C30 C31 C32 0.4(14) . . . . ?
C20 C19 C18 C17 -0.4(14) . . . . ?
C12 C13 C14 C15 0.8(15) . . . . ?
C15 C10 C11 C12 0.4(13) . . . . ?
C8 C9 C4 N1 177.9(8) . . . . ?
C8 C9 C4 C5 1.6(13) . . . . ?
C35 C34 C39 C38 0.0(12) . . . . ?
C11 C10 C15 C14 0.7(13) . . . . ?
C11 C12 C13 C14 0.3(15) . . . . ?
C6 C5 C4 N1 -178.8(8) . . . . ?
C6 C5 C4 C9 -2.6(13) . . . . ?
C25 C24 C23 C22 2.2(14) . . . . ?
C33 C28 C29 C30 -2.7(13) . . . . ?
C33 C32 C31 C30 -1.3(15) . . . . ?
C39 C34 C35 C36 -0.7(12) . . . . ?
C39 C38 C37 C36 1.5(14) . . . . ?
C38 C37 C36 C35 -2.3(14) . . . . ?
C56 O5 C59 C58 -40.8(11) . . . . ?
C49 C48 O3 C51 21.1(12) . . . . ?
C49 C50 C51 O3 -15.6(14) . . . . ?
C48 C49 C50 C51 27.4(13) . . . . ?
C48 O3 C51 C50 -3.5(14) . . . . ?
C13 C12 C11 C10 -0.9(14) . . . . ?
C59 O5 C56 C57 37.9(12) . . . . ?
C59 C58 C57 C56 -6.2(12) . . . . ?
C57 C58 C59 O5 28.3(11) . . . . ?
C50 C49 C48 O3 -29.7(12) . . . . ?
C47 O2 C44 C45 8.5(12) . . . . ?
C47 O2 C44 C45A -6(2) . . . . ?
C47 C46 C45 C44 36.0(18) . . . . ?
C47 C46A C45A C44 -45(3) . . . . ?
C43 O1 C40 C41 -8.9(13) . . . . ?
C43 C42 C41 C40 -39.6(11) . . . . ?
C44 O2 C47 C46 14.2(11) . . . . ?
C44 O2 C47 C46A -23.4(13) . . . . ?
C42 C41 C40 O1 30.3(13) . . . . ?
C40 O1 C43 C42 -16.5(11) . . . . ?
O4 C52 C53 C54 20(3) . . . . ?
O4 C55 C54 C53 -24(2) . . . . ?
O4 C55 C54 C53A -2(4) . . . . ?
O4 C52A C53A C54 -5(9) . . . . ?
C52 O4 C55 C54 37.3(18) . . . . ?
C55 O4 C52 C53 -35(3) . . . . ?
C55 O4 C52A C53A 4(7) . . . . ?
C55 C54 C53 C52 3(3) . . . . ?
C55 C54 C53A C52A 5(8) . . . . ?
C52A O4 C55 C54 0(2) . . . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT029_6                   
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.939 Why?  
RESPONSE: Data collection was performed using only phi scans with
MX1 Synchrotron, which led to relatively low data completeness.
;
_vrf_PLAT971_6                   
;
PROBLEM: Check Calcd Resid. Dens.  1.80Ang From N5              4.08 eA-3  
RESPONSE: The heavy Q peak has no meaningful atom assignment, it
could be an artefact of the twinning.
;
####################################################################### 
# 
# 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_202107208
_database_code_depnum_ccdc_archive 'CCDC 2151480'
loop_
_audit_author_name
_audit_author_address
'Xiuling Cui'
;Huaqiao University
China
;
_audit_update_record             
;
2022-02-11 deposited with the CCDC.	2022-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H22 O2 Se'
_chemical_formula_weight         481.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6751(8)
_cell_length_b                   10.1384(10)
_cell_length_c                   13.4857(12)
_cell_angle_alpha                107.731(8)
_cell_angle_beta                 109.770(8)
_cell_angle_gamma                93.109(7)
_cell_volume                     1167.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_F_000             492
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.352
_shelx_estimated_absorpt_T_min   0.705
_shelx_estimated_absorpt_T_max   0.799
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8277
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.709
_diffrn_reflns_theta_max         67.075
_diffrn_reflns_theta_full        67.075
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4167
_reflns_number_gt                3226
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0461P)²+0.1304P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4167
_refine_ls_number_parameters     298
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0455
_refine_ls_wR_factor_ref         0.1160
_refine_ls_wR_factor_gt          0.1041
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.79678(5) 0.08785(5) 0.99367(3) 0.06260(16) Uani 1 1 d . . . . .
O1 O 0.4604(3) 0.0184(2) 0.8490(2) 0.0670(7) Uani 1 1 d . . . . .
O2 O 0.5781(5) 0.6444(3) 1.4492(2) 0.1073(12) Uani 1 1 d . . . . .
C1 C 0.2273(4) 0.1660(4) 0.8556(3) 0.0567(9) Uani 1 1 d . . . . .
H1 H 0.2150 0.0976 0.7877 0.068 Uiso 1 1 calc R U . . .
C2 C 0.1092(4) 0.2279(4) 0.8679(3) 0.0682(10) Uani 1 1 d . . . . .
H2 H 0.0177 0.2035 0.8083 0.082 Uiso 1 1 calc R U . . .
C3 C 0.1272(5) 0.3273(5) 0.9700(4) 0.0729(11) Uani 1 1 d . . . . .
H3 H 0.0463 0.3668 0.9800 0.087 Uiso 1 1 calc R U . . .
C4 C 0.2637(4) 0.3679(4) 1.0567(3) 0.0651(10) Uani 1 1 d . . . . .
H4 H 0.2746 0.4364 1.1243 0.078 Uiso 1 1 calc R U . . .
C5 C 0.3866(4) 0.3080(3) 1.0449(3) 0.0470(7) Uani 1 1 d . . . . .
C6 C 0.3659(4) 0.2043(3) 0.9437(3) 0.0457(7) Uani 1 1 d . . . . .
C7 C 0.4867(4) 0.1250(3) 0.9294(3) 0.0495(8) Uani 1 1 d . . . . .
C8 C 0.6375(4) 0.1811(3) 1.0174(3) 0.0447(7) Uani 1 1 d . . . . .
C9 C 0.6621(4) 0.2835(3) 1.1150(3) 0.0461(7) Uani 1 1 d . . . . .
C10 C 0.5365(4) 0.3534(3) 1.1430(3) 0.0470(7) Uani 1 1 d . . . . .
C11 C 0.5817(4) 0.5101(3) 1.1756(3) 0.0550(8) Uani 1 1 d . . . . .
H11 H 0.6015 0.5443 1.1242 0.066 Uiso 1 1 calc R U . . .
C12 C 0.5946(4) 0.6010(4) 1.2735(3) 0.0627(9) Uani 1 1 d . . . . .
H12 H 0.6220 0.6963 1.2879 0.075 Uiso 1 1 calc R U . . .
C13 C 0.5677(5) 0.5579(4) 1.3599(3) 0.0663(10) Uani 1 1 d . . . . .
C14 C 0.5260(4) 0.4069(4) 1.3338(3) 0.0590(9) Uani 1 1 d . . . . .
H14 H 0.5074 0.3757 1.3870 0.071 Uiso 1 1 calc R U . . .
C15 C 0.5139(4) 0.3137(4) 1.2370(3) 0.0509(8) Uani 1 1 d . . . . .
H15 H 0.4903 0.2188 1.2258 0.061 Uiso 1 1 calc R U . . .
C16 C 0.8135(4) 0.3362(4) 1.2043(3) 0.0542(8) Uani 1 1 d . . . . .
C17 C 0.8616(5) 0.2866(5) 1.2914(3) 0.0774(12) Uani 1 1 d . . . . .
H17 H 0.7987 0.2178 1.2958 0.093 Uiso 1 1 calc R U . . .
C18 C 1.0041(6) 0.3385(7) 1.3736(4) 0.1072(18) Uani 1 1 d . . . . .
H18 H 1.0351 0.3053 1.4333 0.129 Uiso 1 1 calc R U . . .
C19 C 1.0979(6) 0.4369(7) 1.3672(5) 0.1113(19) Uani 1 1 d . . . . .
H19 H 1.1936 0.4697 1.4216 0.134 Uiso 1 1 calc R U . . .
C20 C 1.0522(6) 0.4876(6) 1.2812(5) 0.1147(19) Uani 1 1 d . . . . .
H20 H 1.1162 0.5561 1.2775 0.138 Uiso 1 1 calc R U . . .
C21 C 0.9090(5) 0.4370(5) 1.1983(4) 0.0886(14) Uani 1 1 d . . . . .
H21 H 0.8782 0.4713 1.1392 0.106 Uiso 1 1 calc R U . . .
C22 C 0.7599(4) 0.0787(4) 0.8432(3) 0.0504(8) Uani 1 1 d . . . . .
C23 C 0.7838(4) -0.0406(4) 0.7720(3) 0.0680(10) Uani 1 1 d . . . . .
H23 H 0.8112 -0.1154 0.7961 0.082 Uiso 1 1 calc R U . . .
C24 C 0.7665(5) -0.0471(5) 0.6642(4) 0.0880(14) Uani 1 1 d . . . . .
H24 H 0.7864 -0.1259 0.6175 0.106 Uiso 1 1 calc R U . . .
C25 C 0.7212(5) 0.0578(6) 0.6245(3) 0.0845(14) Uani 1 1 d D . . . .
C26 C 0.6962(4) 0.1766(5) 0.6967(3) 0.0744(12) Uani 1 1 d . . . . .
H26 H 0.6655 0.2498 0.6714 0.089 Uiso 1 1 calc R U . . .
C27 C 0.7166(4) 0.1873(4) 0.8058(3) 0.0584(9) Uani 1 1 d . . . . .
H27 H 0.7009 0.2678 0.8537 0.070 Uiso 1 1 calc R U . . .
C28 C 0.688(2) 0.055(2) 0.5032(11) 0.121(5) Uani 0.672(10) 1 d D . P A 1
H28A H 0.6261 -0.0337 0.4503 0.145 Uiso 0.672(10) 1 calc R U P A 1
H28B H 0.6347 0.1303 0.4908 0.145 Uiso 0.672(10) 1 calc R U P A 1
C28A C 0.721(6) 0.009(4) 0.503(2) 0.121(5) Uani 0.328(10) 1 d D . P A 2
H28C H 0.8157 -0.0170 0.5027 0.145 Uiso 0.328(10) 1 calc R U P A 2
H28D H 0.6416 -0.0699 0.4539 0.145 Uiso 0.328(10) 1 calc R U P A 2
C29 C 0.8296(16) 0.0726(16) 0.4848(9) 0.185(6) Uani 0.672(10) 1 d D . P A 1
H29A H 0.8081 0.0528 0.4063 0.278 Uiso 0.672(10) 1 calc R U P A 1
H29B H 0.8906 0.0088 0.5100 0.278 Uiso 0.672(10) 1 calc R U P A 1
H29C H 0.8818 0.1675 0.5261 0.278 Uiso 0.672(10) 1 calc R U P A 1
C29A C 0.696(4) 0.136(3) 0.469(2) 0.185(6) Uani 0.328(10) 1 d D . P A 2
H29D H 0.6819 0.1119 0.3912 0.278 Uiso 0.328(10) 1 calc R U P A 2
H29E H 0.7811 0.2096 0.5136 0.278 Uiso 0.328(10) 1 calc R U P A 2
H29F H 0.6089 0.1678 0.4800 0.278 Uiso 0.328(10) 1 calc R U P A 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
Se1 C22 1.909(3) . ?
Se1 C8 1.918(3) . ?
O1 C7 1.217(4) . ?
O2 C13 1.223(4) . ?
C1 C2 1.367(5) . ?
C1 C6 1.395(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.383(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.372(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.398(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.389(4) . ?
C5 C10 1.525(4) . ?
C6 C7 1.485(4) . ?
C7 C8 1.479(5) . ?
C8 C9 1.340(4) . ?
C9 C16 1.487(5) . ?
C9 C10 1.537(4) . ?
C10 C11 1.509(4) . ?
C10 C15 1.519(4) . ?
C11 C12 1.321(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.456(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.462(5) . ?
C14 C15 1.322(4) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.365(5) . ?
C16 C21 1.379(5) . ?
C17 C18 1.393(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.354(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.358(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.400(7) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C27 1.373(5) . ?
C22 C23 1.382(5) . ?
C23 C24 1.386(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.360(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.391(6) . ?
C25 C28 1.547(10) . ?
C25 C28A 1.555(19) . ?
C26 C27 1.387(5) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.481(16) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28A C29A 1.498(19) . ?
C28A H28C 0.9700 . ?
C28A H28D 0.9700 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C29A H29D 0.9600 . ?
C29A H29E 0.9600 . ?
C29A H29F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C22 Se1 C8 99.47(13) . . ?
C2 C1 C6 120.8(3) . . ?
C2 C1 H1 119.6 . . ?
C6 C1 H1 119.6 . . ?
C1 C2 C3 119.3(4) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C4 C3 C2 120.5(4) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 121.0(4) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C6 C5 C4 118.1(3) . . ?
C6 C5 C10 121.9(3) . . ?
C4 C5 C10 120.0(3) . . ?
C5 C6 C1 120.2(3) . . ?
C5 C6 C7 121.0(3) . . ?
C1 C6 C7 118.6(3) . . ?
O1 C7 C8 122.4(3) . . ?
O1 C7 C6 120.6(3) . . ?
C8 C7 C6 117.0(3) . . ?
C9 C8 C7 122.4(3) . . ?
C9 C8 Se1 120.1(3) . . ?
C7 C8 Se1 117.2(2) . . ?
C8 C9 C16 122.0(3) . . ?
C8 C9 C10 122.6(3) . . ?
C16 C9 C10 115.4(3) . . ?
C11 C10 C15 112.2(3) . . ?
C11 C10 C5 107.7(3) . . ?
C15 C10 C5 106.8(3) . . ?
C11 C10 C9 107.5(3) . . ?
C15 C10 C9 109.1(3) . . ?
C5 C10 C9 113.7(2) . . ?
C12 C11 C10 123.1(3) . . ?
C12 C11 H11 118.4 . . ?
C10 C11 H11 118.4 . . ?
C11 C12 C13 122.6(3) . . ?
C11 C12 H12 118.7 . . ?
C13 C12 H12 118.7 . . ?
O2 C13 C12 121.3(4) . . ?
O2 C13 C14 122.0(4) . . ?
C12 C13 C14 116.7(3) . . ?
C15 C14 C13 121.9(3) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C14 C15 C10 123.4(3) . . ?
C14 C15 H15 118.3 . . ?
C10 C15 H15 118.3 . . ?
C17 C16 C21 119.0(4) . . ?
C17 C16 C9 122.0(3) . . ?
C21 C16 C9 119.1(3) . . ?
C16 C17 C18 120.4(5) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C19 C18 C17 120.5(5) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 120.0(5) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C21 120.2(5) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C16 C21 C20 119.9(5) . . ?
C16 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C27 C22 C23 119.9(3) . . ?
C27 C22 Se1 122.4(3) . . ?
C23 C22 Se1 117.6(3) . . ?
C22 C23 C24 119.1(4) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
C25 C24 C23 122.2(4) . . ?
C25 C24 H24 118.9 . . ?
C23 C24 H24 118.9 . . ?
C24 C25 C26 118.0(4) . . ?
C24 C25 C28 125.8(8) . . ?
C26 C25 C28 116.2(8) . . ?
C24 C25 C28A 105.1(12) . . ?
C26 C25 C28A 136.8(12) . . ?
C27 C26 C25 120.8(4) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C22 C27 C26 119.9(4) . . ?
C22 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C29 C28 C25 110.1(11) . . ?
C29 C28 H28A 109.6 . . ?
C25 C28 H28A 109.6 . . ?
C29 C28 H28B 109.6 . . ?
C25 C28 H28B 109.6 . . ?
H28A C28 H28B 108.2 . . ?
C29A C28A C25 103.8(18) . . ?
C29A C28A H28C 111.0 . . ?
C25 C28A H28C 111.0 . . ?
C29A C28A H28D 111.0 . . ?
C25 C28A H28D 111.0 . . ?
H28C C28A H28D 109.0 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28A C29A H29D 109.5 . . ?
C28A C29A H29E 109.5 . . ?
H29D C29A H29E 109.5 . . ?
C28A C29A H29F 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 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
C6 C1 C2 C3 -1.5(6) . . . . ?
C1 C2 C3 C4 2.8(6) . . . . ?
C2 C3 C4 C5 -1.4(6) . . . . ?
C3 C4 C5 C6 -1.1(5) . . . . ?
C3 C4 C5 C10 -179.1(3) . . . . ?
C4 C5 C6 C1 2.4(5) . . . . ?
C10 C5 C6 C1 -179.7(3) . . . . ?
C4 C5 C6 C7 -173.2(3) . . . . ?
C10 C5 C6 C7 4.8(4) . . . . ?
C2 C1 C6 C5 -1.1(5) . . . . ?
C2 C1 C6 C7 174.6(3) . . . . ?
C5 C6 C7 O1 166.6(3) . . . . ?
C1 C6 C7 O1 -9.1(5) . . . . ?
C5 C6 C7 C8 -12.9(4) . . . . ?
C1 C6 C7 C8 171.5(3) . . . . ?
O1 C7 C8 C9 -168.2(3) . . . . ?
C6 C7 C8 C9 11.2(4) . . . . ?
O1 C7 C8 Se1 5.4(4) . . . . ?
C6 C7 C8 Se1 -175.2(2) . . . . ?
C7 C8 C9 C16 178.2(3) . . . . ?
Se1 C8 C9 C16 4.8(4) . . . . ?
C7 C8 C9 C10 -1.3(5) . . . . ?
Se1 C8 C9 C10 -174.7(2) . . . . ?
C6 C5 C10 C11 123.9(3) . . . . ?
C4 C5 C10 C11 -58.2(4) . . . . ?
C6 C5 C10 C15 -115.4(3) . . . . ?
C4 C5 C10 C15 62.5(4) . . . . ?
C6 C5 C10 C9 5.0(4) . . . . ?
C4 C5 C10 C9 -177.1(3) . . . . ?
C8 C9 C10 C11 -125.9(3) . . . . ?
C16 C9 C10 C11 54.6(4) . . . . ?
C8 C9 C10 C15 112.3(3) . . . . ?
C16 C9 C10 C15 -67.2(4) . . . . ?
C8 C9 C10 C5 -6.9(4) . . . . ?
C16 C9 C10 C5 173.7(3) . . . . ?
C15 C10 C11 C12 -2.1(5) . . . . ?
C5 C10 C11 C12 115.1(4) . . . . ?
C9 C10 C11 C12 -122.0(4) . . . . ?
C10 C11 C12 C13 0.6(6) . . . . ?
C11 C12 C13 O2 -178.8(4) . . . . ?
C11 C12 C13 C14 0.4(6) . . . . ?
O2 C13 C14 C15 179.6(4) . . . . ?
C12 C13 C14 C15 0.3(6) . . . . ?
C13 C14 C15 C10 -2.1(6) . . . . ?
C11 C10 C15 C14 2.9(5) . . . . ?
C5 C10 C15 C14 -114.9(4) . . . . ?
C9 C10 C15 C14 121.8(4) . . . . ?
C8 C9 C16 C17 -95.7(4) . . . . ?
C10 C9 C16 C17 83.8(4) . . . . ?
C8 C9 C16 C21 83.5(5) . . . . ?
C10 C9 C16 C21 -97.1(4) . . . . ?
C21 C16 C17 C18 0.9(7) . . . . ?
C9 C16 C17 C18 180.0(4) . . . . ?
C16 C17 C18 C19 -1.2(8) . . . . ?
C17 C18 C19 C20 1.2(9) . . . . ?
C18 C19 C20 C21 -0.9(10) . . . . ?
C17 C16 C21 C20 -0.5(7) . . . . ?
C9 C16 C21 C20 -179.7(4) . . . . ?
C19 C20 C21 C16 0.5(9) . . . . ?
C27 C22 C23 C24 1.3(6) . . . . ?
Se1 C22 C23 C24 -176.3(3) . . . . ?
C22 C23 C24 C25 -2.5(7) . . . . ?
C23 C24 C25 C26 1.9(7) . . . . ?
C23 C24 C25 C28 -175.5(11) . . . . ?
C23 C24 C25 C28A 179(2) . . . . ?
C24 C25 C26 C27 -0.2(6) . . . . ?
C28 C25 C26 C27 177.5(10) . . . . ?
C28A C25 C26 C27 -175(3) . . . . ?
C23 C22 C27 C26 0.4(5) . . . . ?
Se1 C22 C27 C26 177.8(3) . . . . ?
C25 C26 C27 C22 -0.9(6) . . . . ?
C24 C25 C28 C29 -73.6(18) . . . . ?
C26 C25 C28 C29 109.0(12) . . . . ?
C24 C25 C28A C29A -171(3) . . . . ?
C26 C25 C28A C29A 5(5) . . . . ?

_refine_diff_density_max         0.259
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.066

