# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_1-reducted
_database_code_depnum_ccdc_archive 'CCDC 2191821'
loop_
_audit_author_name
_audit_author_address
'Rong Sun'
;Peking University
China
;
_audit_update_record             
;
2022-07-21 deposited with the CCDC.	2022-11-22 downloaded from the CCDC.
;
_audit_creation_date             2022-07-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C65 H87 Dy N6 O'
_chemical_formula_sum            'C65 H87 Dy N6 O'
_chemical_formula_weight         1130.90
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C65 H87 O N6 Dy'
_chemical_oxdiff_usercomment     SR-DyN2Bn-1103
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.64130(10)
_cell_length_b                   12.2918(2)
_cell_length_c                   23.6245(3)
_cell_angle_alpha                97.9620(10)
_cell_angle_beta                 96.6210(10)
_cell_angle_gamma                114.1740(10)
_cell_volume                     2998.44(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    57587
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      30.2860
_cell_measurement_theta_min      2.2920
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.291
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.61a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1186
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.905
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            96666
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.219
_diffrn_reflns_theta_min         2.031
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -43.00   7.00   0.50    2.30    --   -6.00  82.00  30.00  100
  2  ω     46.00  74.00   0.50    2.30    --   -6.00  82.00-120.00   56
  3  ω    -43.00  28.00   0.50    2.30    --   -6.00  82.00-120.00  142
  4  ω     24.00  50.00   0.50    2.30    --   -6.00  82.00  30.00   52
  5  ω    -93.00  31.00   0.50    2.30    --   -6.00 -82.00-180.00  248
  6  ω    -43.00  59.00   0.50    2.30    --   -6.00  80.00 149.63  204
  7  ω    -43.00  57.00   0.50    2.30    --   -6.00  82.00 -90.00  200
  8  ω    -22.00  90.00   0.50    2.30    --    6.10  57.00   0.00  224
  9  ω    -41.00  43.00   0.50    2.30    --    6.10 -80.00 147.48  168
 10  ω    -18.00  93.00   0.50    2.30    --    6.10  57.00 120.00  222
 11  ω    -83.00 -53.00   0.50    2.30    --    6.10 -80.00 147.48   60
 12  ω    -32.00  43.00   0.50    2.30    --    6.10 -80.00  42.16  150
 13  ω    -83.00 -57.00   0.50    2.30    --    6.10 -80.00  42.16   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0459653000
_diffrn_orient_matrix_UB_12      -0.0597752000
_diffrn_orient_matrix_UB_13      -0.0001384000
_diffrn_orient_matrix_UB_21      -0.0311680000
_diffrn_orient_matrix_UB_22      0.0244684000
_diffrn_orient_matrix_UB_23      0.0185220000
_diffrn_orient_matrix_UB_31      -0.0392934000
_diffrn_orient_matrix_UB_32      0.0021235000
_diffrn_orient_matrix_UB_33      -0.0247095000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14971
_reflns_number_total             16182
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.218
_refine_diff_density_min         -2.195
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.360
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         16182
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0432
_refine_ls_restrained_S_all      1.360
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0232P)²+11.1078P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1250
_refine_ls_wR_factor_ref         0.1269
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H10C)=Sof(H10D)=Sof(C66)=Sof(H66A)=Sof(H66B)=1-FVAR(1)
 Sof(H10A)=Sof(H10B)=Sof(C64)=Sof(H64A)=Sof(H64B)=FVAR(1)
 Sof(H58C)=Sof(H58D)=Sof(C36)=Sof(H36A)=Sof(H36B)=1-FVAR(2)
 Sof(H58A)=Sof(H58B)=Sof(C34)=Sof(H34A)=Sof(H34B)=FVAR(2)
3.a Ternary CH refined with riding coordinates:
 C13(H13), C23(H23), C31(H31), C39(H39), C46(H46), C57(H57), C26(H26), C32(H32)
3.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C10(H10A,H10B), C10(H10C,H10D), C58(H58A,H58B), C58(H58C,H58D),
 C34(H34A,H34B), C64(H64A,H64B), C66(H66A,H66B), C36(H36A,H36B)
3.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C17(H17), C3(H3), C35(H35), C37(H37), C42(H42), C48(H48), C50(H50),
 C54(H54), C55(H55), C63(H63), C6(H6), C16(H16), C7(H7), C4(H4), C41(H41),
 C18(H18), C49(H49), C5(H5), C56(H56), C14(H14)
3.d Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C52(H52A,H52B,H52C), C61(H61A,H61B,H61C), C38(H38A,H38B,
 H38C), C12(H12A,H12B,H12C), C43(H43A,H43B,H43C), C45(H45A,H45B,H45C), C51(H51A,
 H51B,H51C), C28(H28A,H28B,H28C), C53(H53A,H53B,H53C), C20(H20A,H20B,H20C),
 C30(H30A,H30B,H30C), C60(H60A,H60B,H60C), C22(H22A,H22B,H22C), C62(H62A,H62B,
 H62C), C9(H9A,H9B,H9C)
;
_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 0.42735(2) 0.79526(2) 0.27072(2) 0.02022(6) Uani 1 1 d . . . . .
O1 O 0.6272(3) 0.9643(3) 0.29835(14) 0.0315(7) Uani 1 1 d . . . . .
N2 N 0.4642(3) 0.6840(3) 0.32509(14) 0.0212(6) Uani 1 1 d . . . . .
N1 N 0.4059(3) 0.7559(3) 0.17776(16) 0.0250(7) Uani 1 1 d . . . . .
N6 N 0.5698(3) 0.6025(3) 0.38966(14) 0.0193(6) Uani 1 1 d . . . . .
N4 N 0.3015(3) 0.6581(3) 0.07755(14) 0.0234(7) Uani 1 1 d . . . . .
N5 N 0.3615(3) 0.5373(3) 0.38306(14) 0.0203(6) Uani 1 1 d . . . . .
N3 N 0.4654(3) 0.8387(3) 0.09207(15) 0.0257(7) Uani 1 1 d . . . . .
C8 C 0.8573(4) 0.7029(4) 0.3216(2) 0.0305(9) Uani 1 1 d . . . . .
H8 H 0.881280 0.685008 0.286550 0.037 Uiso 1 1 calc R U . . .
C11 C 0.2227(4) 0.4382(4) 0.06266(18) 0.0269(8) Uani 1 1 d . . . . .
C13 C 0.3447(4) 0.4483(4) 0.04204(19) 0.0292(9) Uani 1 1 d . . . . .
H13 H 0.377223 0.521360 0.025342 0.035 Uiso 1 1 calc R U . . .
C15 C 0.6990(3) 0.6668(3) 0.38210(17) 0.0200(7) Uani 1 1 d . . . . .
C17 C 0.9461(4) 0.7971(4) 0.3653(2) 0.0359(10) Uani 1 1 d . . . . .
H17 H 1.028654 0.841929 0.359337 0.043 Uiso 1 1 calc R U . . .
C19 C 0.7328(4) 0.6342(4) 0.32910(19) 0.0242(8) Uani 1 1 d . . . . .
C21 C 0.2067(4) 0.5426(4) 0.08311(17) 0.0243(8) Uani 1 1 d . . . . .
C3 C 0.3157(5) 1.0421(4) 0.3328(2) 0.0353(10) Uani 1 1 d . . . . .
H3 H 0.257461 1.041775 0.302258 0.042 Uiso 1 1 calc R U . . .
C2 C 0.3179(4) 0.9303(4) 0.3400(2) 0.0299(9) Uani 1 1 d . . . . .
C23 C 0.7521(4) 0.7987(4) 0.48419(19) 0.0306(9) Uani 1 1 d . . . . .
H23 H 0.669116 0.734496 0.486665 0.037 Uiso 1 1 calc R U . . .
C25 C 0.1769(4) 0.4337(4) 0.30423(18) 0.0252(8) Uani 1 1 d . . . . .
C27 C 0.1651(4) 0.5615(4) 0.39096(19) 0.0254(8) Uani 1 1 d . . . . .
C29 C 0.4652(3) 0.6173(3) 0.36133(16) 0.0174(7) Uani 1 1 d . . . . .
C31 C 0.6358(4) 0.5274(4) 0.28269(19) 0.0282(8) Uani 1 1 d . . . . .
H31 H 0.553882 0.533235 0.279803 0.034 Uiso 1 1 calc R U . . .
C33 C 0.6148(5) 0.4059(4) 0.3002(2) 0.0389(11) Uani 1 1 d . . . . .
H33A H 0.692216 0.395403 0.301267 0.058 Uiso 1 1 calc R U . . .
H33B H 0.546783 0.340195 0.272340 0.058 Uiso 1 1 calc R U . . .
H33C H 0.592142 0.406175 0.338046 0.058 Uiso 1 1 calc R U . . .
C35 C 0.0547(4) 0.4169(4) 0.2789(2) 0.0334(10) Uani 1 1 d . . . . .
H35 H 0.017043 0.368992 0.241774 0.040 Uiso 1 1 calc R U . . .
C37 C 0.3165(4) 0.6906(4) 0.02373(18) 0.0292(9) Uani 1 1 d . . . . .
H37 H 0.266882 0.643548 -0.012173 0.035 Uiso 1 1 calc R U . . .
C39 C 0.0807(4) 0.6511(5) 0.1252(2) 0.0329(9) Uani 1 1 d . . . . .
H39 H 0.164885 0.714740 0.145335 0.040 Uiso 1 1 calc R U . . .
C40 C 0.7872(4) 0.7608(4) 0.42724(19) 0.0254(8) Uani 1 1 d . . . . .
C42 C 0.1240(5) 0.3252(4) 0.0632(2) 0.0372(11) Uani 1 1 d . . . . .
H42 H 0.132172 0.254391 0.049834 0.045 Uiso 1 1 calc R U . . .
C44 C 0.3929(4) 0.7505(4) 0.12339(17) 0.0225(7) Uani 1 1 d . . . . .
C46 C 0.2237(4) 0.6370(4) 0.4522(2) 0.0318(9) Uani 1 1 d . . . . .
H46 H 0.317031 0.675522 0.455561 0.038 Uiso 1 1 calc R U . . .
C48 C 0.4023(4) 0.4761(4) 0.41997(18) 0.0238(8) Uani 1 1 d . . . . .
H48 H 0.350228 0.416977 0.438129 0.029 Uiso 1 1 calc R U . . .
C50 C 0.9124(4) 0.8245(4) 0.4174(2) 0.0339(10) Uani 1 1 d . . . . .
H50 H 0.973510 0.886492 0.446837 0.041 Uiso 1 1 calc R U . . .
C52 C 0.6707(5) 0.5262(5) 0.2225(2) 0.0403(11) Uani 1 1 d . . . . .
H52A H 0.667298 0.594307 0.208148 0.060 Uiso 1 1 calc R U . . .
H52B H 0.611071 0.451822 0.196488 0.060 Uiso 1 1 calc R U . . .
H52C H 0.755859 0.531569 0.224999 0.060 Uiso 1 1 calc R U . . .
C54 C 0.0415(4) 0.5391(4) 0.3638(2) 0.0333(10) Uani 1 1 d . . . . .
H54 H -0.005757 0.571207 0.383696 0.040 Uiso 1 1 calc R U . . .
C55 C 0.5295(4) 0.5169(4) 0.42486(18) 0.0237(8) Uani 1 1 d . . . . .
H55 H 0.581578 0.492547 0.447637 0.028 Uiso 1 1 calc R U . . .
C57 C 0.2430(4) 0.3662(4) 0.27312(19) 0.0295(9) Uani 1 1 d . . . . .
H57 H 0.325069 0.387258 0.298412 0.035 Uiso 1 1 calc R U . . .
C59 C 0.0969(4) 0.5370(4) 0.10499(18) 0.0296(9) Uani 1 1 d . . . . .
C61 C 0.8494(5) 0.8134(5) 0.5374(2) 0.0411(11) Uani 1 1 d . . . . .
H61A H 0.862078 0.740677 0.535343 0.062 Uiso 1 1 calc R U . . .
H61B H 0.817803 0.827499 0.572154 0.062 Uiso 1 1 calc R U . . .
H61C H 0.929473 0.881424 0.538142 0.062 Uiso 1 1 calc R U . . .
C63 C -0.0108(4) 0.4706(4) 0.3084(2) 0.0347(10) Uani 1 1 d . . . . .
H63 H -0.091080 0.460221 0.290500 0.042 Uiso 1 1 calc R U . . .
C65 C 0.2313(3) 0.5087(3) 0.35936(17) 0.0209(7) Uani 1 1 d . . . . .
C6 C 0.4911(5) 1.0487(5) 0.4241(2) 0.0447(12) Uani 1 1 d . . . . .
H6 H 0.550856 1.051198 0.454626 0.054 Uiso 1 1 calc R U . . .
C67 C 0.5477(4) 0.9635(4) 0.11846(19) 0.0278(8) Uani 1 1 d . . . . .
C1 C 0.2391(4) 0.8164(4) 0.2990(2) 0.0324(9) Uani 1 1 d . . . . .
H1A H 0.185165 0.825201 0.267111 0.039 Uiso 1 1 calc R U . . .
H1B H 0.188309 0.751678 0.317360 0.039 Uiso 1 1 calc R U . . .
C38 C -0.0121(5) 0.6367(6) 0.1676(3) 0.0483(13) Uani 1 1 d . . . . .
H38A H -0.097337 0.580798 0.147812 0.072 Uiso 1 1 calc R U . . .
H38B H -0.010346 0.714445 0.181990 0.072 Uiso 1 1 calc R U . . .
H38C H 0.013318 0.605891 0.199593 0.072 Uiso 1 1 calc R U . . .
C16 C 0.4145(4) 0.8010(4) 0.03259(18) 0.0289(9) Uani 1 1 d . . . . .
H16 H 0.443660 0.845036 0.004070 0.035 Uiso 1 1 calc R U . . .
C7 C 0.4092(5) 0.9379(5) 0.3874(2) 0.0353(10) Uani 1 1 d . . . . .
H7 H 0.414435 0.867161 0.394137 0.042 Uiso 1 1 calc R U . . .
C4 C 0.3971(6) 1.1512(5) 0.3696(3) 0.0463(13) Uani 1 1 d . . . . .
H4 H 0.393140 1.222832 0.363398 0.056 Uiso 1 1 calc R U . . .
C41 C 0.0144(5) 0.3169(5) 0.0832(2) 0.0422(12) Uani 1 1 d . . . . .
H41 H -0.051371 0.240762 0.082172 0.051 Uiso 1 1 calc R U . . .
C12 C 0.3249(6) 0.3399(5) -0.0047(3) 0.0480(13) Uani 1 1 d . . . . .
H12A H 0.291565 0.266604 0.010358 0.072 Uiso 1 1 calc R U . . .
H12B H 0.405412 0.351665 -0.015640 0.072 Uiso 1 1 calc R U . . .
H12C H 0.265269 0.333097 -0.038135 0.072 Uiso 1 1 calc R U . . .
C43 C 0.7365(6) 0.9169(5) 0.4850(3) 0.0463(13) Uani 1 1 d . . . . .
H43A H 0.814807 0.979862 0.479681 0.069 Uiso 1 1 calc R U . . .
H43B H 0.717006 0.941077 0.521726 0.069 Uiso 1 1 calc R U . . .
H43C H 0.667967 0.903657 0.454148 0.069 Uiso 1 1 calc R U . . .
C24 C 0.6810(4) 1.0028(4) 0.1300(2) 0.0307(9) Uani 1 1 d . . . . .
C45 C 0.1805(5) 0.7382(5) 0.4665(3) 0.0446(12) Uani 1 1 d . . . . .
H45A H 0.090406 0.702546 0.467104 0.067 Uiso 1 1 calc R U . . .
H45B H 0.197011 0.787236 0.437481 0.067 Uiso 1 1 calc R U . . .
H45C H 0.227214 0.788249 0.504009 0.067 Uiso 1 1 calc R U . . .
C18 C 0.7037(6) 1.2073(4) 0.1636(2) 0.0476(14) Uani 1 1 d . . . . .
H18 H 0.756436 1.289421 0.178636 0.057 Uiso 1 1 calc R U . . .
C47 C 0.4909(5) 1.0436(4) 0.1290(2) 0.0344(10) Uani 1 1 d . . . . .
C26 C 0.7391(5) 0.9140(4) 0.1176(2) 0.0377(11) Uani 1 1 d . . . . .
H26 H 0.679104 0.847904 0.085661 0.045 Uiso 1 1 calc R U . . .
C49 C 0.5728(6) 1.1669(4) 0.1516(2) 0.0449(13) Uani 1 1 d . . . . .
H49 H 0.537978 1.222322 0.158507 0.054 Uiso 1 1 calc R U . . .
C10 C 0.7424(5) 0.9622(6) 0.3280(3) 0.0532(15) Uani 1 1 d . . . . .
H10A H 0.762589 0.902395 0.305460 0.064 Uiso 0.64(5) 1 calc R U P A 1
H10B H 0.731898 0.942713 0.366067 0.064 Uiso 0.64(5) 1 calc R U P A 1
H10C H 0.789602 0.941153 0.300580 0.064 Uiso 0.36(5) 1 calc R U P A 2
H10D H 0.722625 0.905451 0.354160 0.064 Uiso 0.36(5) 1 calc R U P A 2
C51 C 0.4466(5) 0.4652(7) 0.0940(3) 0.0531(15) Uani 1 1 d . . . . .
H51A H 0.457771 0.532765 0.123405 0.080 Uiso 1 1 calc R U . . .
H51B H 0.526438 0.480835 0.081378 0.080 Uiso 1 1 calc R U . . .
H51C H 0.419577 0.392551 0.109641 0.080 Uiso 1 1 calc R U . . .
C28 C 0.1919(5) 0.5542(5) 0.4969(2) 0.0431(12) Uani 1 1 d . . . . .
H28A H 0.229475 0.602815 0.535471 0.065 Uiso 1 1 calc R U . . .
H28B H 0.225987 0.495559 0.489759 0.065 Uiso 1 1 calc R U . . .
H28C H 0.100595 0.512688 0.493347 0.065 Uiso 1 1 calc R U . . .
C53 C 0.2719(6) 0.4035(6) 0.2158(2) 0.0485(13) Uani 1 1 d . . . . .
H53A H 0.317979 0.362239 0.198888 0.073 Uiso 1 1 calc R U . . .
H53B H 0.322928 0.489987 0.222600 0.073 Uiso 1 1 calc R U . . .
H53C H 0.192891 0.381959 0.189587 0.073 Uiso 1 1 calc R U . . .
C20 C 0.1638(6) 0.2291(5) 0.2644(3) 0.0529(15) Uani 1 1 d . . . . .
H20A H 0.083579 0.205253 0.238723 0.079 Uiso 1 1 calc R U . . .
H20B H 0.148054 0.207846 0.301242 0.079 Uiso 1 1 calc R U . . .
H20C H 0.209965 0.187652 0.247591 0.079 Uiso 1 1 calc R U . . .
C5 C 0.4844(6) 1.1551(5) 0.4156(3) 0.0498(14) Uani 1 1 d . . . . .
H5 H 0.538359 1.228853 0.440602 0.060 Uiso 1 1 calc R U . . .
C30 C 0.8668(5) 0.9695(5) 0.0978(3) 0.0519(15) Uani 1 1 d . . . . .
H30A H 0.930476 1.029047 0.129466 0.078 Uiso 1 1 calc R U . . .
H30B H 0.857841 1.007915 0.065888 0.078 Uiso 1 1 calc R U . . .
H30C H 0.892678 0.906635 0.085453 0.078 Uiso 1 1 calc R U . . .
C56 C 0.7572(5) 1.1265(4) 0.1536(2) 0.0390(11) Uani 1 1 d . . . . .
H56 H 0.845795 1.155000 0.162672 0.047 Uiso 1 1 calc R U . . .
C14 C 0.0020(5) 0.4200(5) 0.1045(2) 0.0439(13) Uani 1 1 d . . . . .
H14 H -0.071149 0.412551 0.119101 0.053 Uiso 1 1 calc R U . . .
C58 C 0.6490(6) 1.0887(5) 0.2974(3) 0.0515(14) Uani 1 1 d . . . . .
H58A H 0.623045 1.096341 0.258197 0.062 Uiso 0.31(8) 1 calc R U P B 1
H58B H 0.600246 1.113596 0.322645 0.062 Uiso 0.31(8) 1 calc R U P B 1
H58C H 0.579392 1.104478 0.309415 0.062 Uiso 0.69(8) 1 calc R U P B 2
H58D H 0.657158 1.105613 0.258795 0.062 Uiso 0.69(8) 1 calc R U P B 2
C32 C 0.3459(6) 1.0003(5) 0.1169(2) 0.0434(12) Uani 1 1 d . . . . .
H32 H 0.306524 0.911875 0.102680 0.052 Uiso 1 1 calc R U . . .
C60 C 0.0365(6) 0.6949(6) 0.0727(3) 0.0521(14) Uani 1 1 d . . . . .
H60A H 0.100934 0.715265 0.049004 0.078 Uiso 1 1 calc R U . . .
H60B H 0.023375 0.765506 0.086189 0.078 Uiso 1 1 calc R U . . .
H60C H -0.042341 0.631270 0.050222 0.078 Uiso 1 1 calc R U . . .
C22 C 0.7509(8) 0.8581(8) 0.1692(4) 0.076(2) Uani 1 1 d . . . . .
H22A H 0.786124 0.800939 0.160285 0.114 Uiso 1 1 calc R U . . .
H22B H 0.667699 0.816729 0.178550 0.114 Uiso 1 1 calc R U . . .
H22C H 0.806429 0.920888 0.201955 0.114 Uiso 1 1 calc R U . . .
C62 C 0.2987(8) 1.0248(9) 0.1726(4) 0.085(3) Uani 1 1 d . . . . .
H62A H 0.341862 1.110233 0.189740 0.128 Uiso 1 1 calc R U . . .
H62B H 0.316587 0.979401 0.199538 0.128 Uiso 1 1 calc R U . . .
H62C H 0.207944 1.000255 0.163792 0.128 Uiso 1 1 calc R U . . .
C34 C 0.784(6) 1.162(5) 0.318(3) 0.070(17) Uani 0.31(8) 1 d . . P A 1
H34A H 0.797264 1.224581 0.351065 0.085 Uiso 0.31(8) 1 calc R U P B 1
H34B H 0.820814 1.202176 0.287209 0.085 Uiso 0.31(8) 1 calc R U P B 1
C64 C 0.8450(14) 1.0874(18) 0.3335(15) 0.081(6) Uani 0.64(5) 1 d . . P A 1
H64A H 0.892532 1.119092 0.373260 0.097 Uiso 0.64(5) 1 calc R U P A 1
H64B H 0.904187 1.086438 0.307980 0.097 Uiso 0.64(5) 1 calc R U P A 1
C9 C 0.3037(9) 1.0555(10) 0.0699(5) 0.108(4) Uani 1 1 d . . . . .
H9A H 0.212623 1.029325 0.064770 0.161 Uiso 1 1 calc R U . . .
H9B H 0.324924 1.029421 0.033953 0.161 Uiso 1 1 calc R U . . .
H9C H 0.346657 1.142746 0.081007 0.161 Uiso 1 1 calc R U . . .
C66 C 0.817(3) 1.095(2) 0.3618(17) 0.056(9) Uani 0.36(5) 1 d . . P A 2
H66A H 0.809416 1.098592 0.402361 0.067 Uiso 0.36(5) 1 calc R U P A 2
H66B H 0.907119 1.123039 0.359788 0.067 Uiso 0.36(5) 1 calc R U P A 2
C36 C 0.774(3) 1.165(2) 0.341(2) 0.096(10) Uani 0.69(8) 1 d . . P A 2
H36A H 0.837186 1.218509 0.321496 0.115 Uiso 0.69(8) 1 calc R U P B 2
H36B H 0.759956 1.215173 0.372084 0.115 Uiso 0.69(8) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O1 2.339(3) . ?
Dy1 N2 2.132(3) . ?
Dy1 N1 2.145(4) . ?
Dy1 C2 2.919(4) . ?
Dy1 C1 2.464(4) . ?
O1 C10 1.452(6) . ?
O1 C58 1.448(6) . ?
N2 C29 1.267(5) . ?
N1 C44 1.265(5) . ?
N6 C15 1.430(4) . ?
N6 C29 1.411(4) . ?
N6 C55 1.396(5) . ?
N4 C21 1.432(5) . ?
N4 C37 1.394(5) . ?
N4 C44 1.414(5) . ?
N5 C29 1.413(5) . ?
N5 C48 1.390(5) . ?
N5 C65 1.431(5) . ?
N3 C44 1.433(5) . ?
N3 C67 1.433(5) . ?
N3 C16 1.394(5) . ?
C8 H8 0.9300 . ?
C8 C17 1.385(7) . ?
C8 C19 1.394(6) . ?
C11 C13 1.517(6) . ?
C11 C21 1.401(6) . ?
C11 C42 1.397(6) . ?
C13 H13 0.9800 . ?
C13 C12 1.526(7) . ?
C13 C51 1.532(7) . ?
C15 C19 1.409(6) . ?
C15 C40 1.401(6) . ?
C17 H17 0.9300 . ?
C17 C50 1.375(7) . ?
C19 C31 1.517(6) . ?
C21 C59 1.413(6) . ?
C3 H3 0.9300 . ?
C3 C2 1.418(6) . ?
C3 C4 1.378(8) . ?
C2 C1 1.452(7) . ?
C2 C7 1.417(7) . ?
C23 H23 0.9800 . ?
C23 C40 1.517(6) . ?
C23 C61 1.529(6) . ?
C23 C43 1.534(7) . ?
C25 C35 1.397(6) . ?
C25 C57 1.519(6) . ?
C25 C65 1.395(6) . ?
C27 C46 1.518(6) . ?
C27 C54 1.405(6) . ?
C27 C65 1.407(6) . ?
C31 H31 0.9800 . ?
C31 C33 1.535(7) . ?
C31 C52 1.523(7) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C35 H35 0.9300 . ?
C35 C63 1.382(7) . ?
C37 H37 0.9300 . ?
C37 C16 1.336(6) . ?
C39 H39 0.9800 . ?
C39 C59 1.510(7) . ?
C39 C38 1.530(7) . ?
C39 C60 1.535(7) . ?
C40 C50 1.409(6) . ?
C42 H42 0.9300 . ?
C42 C41 1.381(7) . ?
C46 H46 0.9800 . ?
C46 C45 1.532(7) . ?
C46 C28 1.538(7) . ?
C48 H48 0.9300 . ?
C48 C55 1.339(5) . ?
C50 H50 0.9300 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C54 H54 0.9300 . ?
C54 C63 1.373(7) . ?
C55 H55 0.9300 . ?
C57 H57 0.9800 . ?
C57 C53 1.520(7) . ?
C57 C20 1.524(7) . ?
C59 C14 1.408(7) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C63 H63 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.391(8) . ?
C6 C5 1.383(8) . ?
C67 C24 1.403(6) . ?
C67 C47 1.404(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C16 H16 0.9300 . ?
C7 H7 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.381(9) . ?
C41 H41 0.9300 . ?
C41 C14 1.367(8) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C24 C26 1.516(7) . ?
C24 C56 1.399(6) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C18 H18 0.9300 . ?
C18 C49 1.375(9) . ?
C18 C56 1.380(8) . ?
C47 C49 1.403(7) . ?
C47 C32 1.526(8) . ?
C26 H26 0.9800 . ?
C26 C30 1.521(7) . ?
C26 C22 1.500(9) . ?
C49 H49 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C10 H10D 0.9700 . ?
C10 C64 1.488(16) . ?
C10 C66 1.54(2) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C5 H5 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C56 H56 0.9300 . ?
C14 H14 0.9300 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 H58C 0.9700 . ?
C58 H58D 0.9700 . ?
C58 C34 1.43(6) . ?
C58 C36 1.53(3) . ?
C32 H32 0.9800 . ?
C32 C62 1.522(9) . ?
C32 C9 1.514(9) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C64 1.44(6) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C66 C36 1.28(5) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 C2 89.24(12) . . ?
O1 Dy1 C1 118.34(14) . . ?
N2 Dy1 O1 97.95(12) . . ?
N2 Dy1 N1 123.21(13) . . ?
N2 Dy1 C2 104.87(12) . . ?
N2 Dy1 C1 104.78(14) . . ?
N1 Dy1 O1 102.23(12) . . ?
N1 Dy1 C2 127.66(13) . . ?
N1 Dy1 C1 110.65(15) . . ?
C1 Dy1 C2 29.79(14) . . ?
C10 O1 Dy1 124.4(3) . . ?
C58 O1 Dy1 124.8(3) . . ?
C58 O1 C10 110.0(4) . . ?
C29 N2 Dy1 167.8(3) . . ?
C44 N1 Dy1 170.0(3) . . ?
C29 N6 C15 123.7(3) . . ?
C55 N6 C15 125.4(3) . . ?
C55 N6 C29 110.9(3) . . ?
C37 N4 C21 122.3(3) . . ?
C37 N4 C44 111.4(3) . . ?
C44 N4 C21 126.3(3) . . ?
C29 N5 C65 121.8(3) . . ?
C48 N5 C29 110.8(3) . . ?
C48 N5 C65 126.2(3) . . ?
C44 N3 C67 123.7(3) . . ?
C16 N3 C44 110.9(3) . . ?
C16 N3 C67 122.2(3) . . ?
C17 C8 H8 119.3 . . ?
C17 C8 C19 121.4(4) . . ?
C19 C8 H8 119.3 . . ?
C21 C11 C13 120.9(4) . . ?
C42 C11 C13 121.4(4) . . ?
C42 C11 C21 117.7(4) . . ?
C11 C13 H13 107.7 . . ?
C11 C13 C12 113.7(4) . . ?
C11 C13 C51 109.9(4) . . ?
C12 C13 H13 107.7 . . ?
C12 C13 C51 109.9(5) . . ?
C51 C13 H13 107.7 . . ?
C19 C15 N6 118.8(3) . . ?
C40 C15 N6 119.0(3) . . ?
C40 C15 C19 122.2(3) . . ?
C8 C17 H17 120.0 . . ?
C50 C17 C8 120.0(4) . . ?
C50 C17 H17 120.0 . . ?
C8 C19 C15 117.6(4) . . ?
C8 C19 C31 122.2(4) . . ?
C15 C19 C31 120.3(3) . . ?
C11 C21 N4 118.1(4) . . ?
C11 C21 C59 122.5(4) . . ?
C59 C21 N4 119.3(4) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C4 C3 C2 122.2(5) . . ?
C3 C2 Dy1 126.7(3) . . ?
C3 C2 C1 122.4(4) . . ?
C1 C2 Dy1 57.5(2) . . ?
C7 C2 Dy1 85.1(3) . . ?
C7 C2 C3 115.7(5) . . ?
C7 C2 C1 121.7(4) . . ?
C40 C23 H23 107.8 . . ?
C40 C23 C61 112.7(4) . . ?
C40 C23 C43 110.4(4) . . ?
C61 C23 H23 107.8 . . ?
C61 C23 C43 110.1(4) . . ?
C43 C23 H23 107.8 . . ?
C35 C25 C57 119.9(4) . . ?
C65 C25 C35 117.8(4) . . ?
C65 C25 C57 122.2(4) . . ?
C54 C27 C46 121.4(4) . . ?
C54 C27 C65 117.1(4) . . ?
C65 C27 C46 121.4(4) . . ?
N2 C29 N6 128.9(3) . . ?
N2 C29 N5 128.9(3) . . ?
N6 C29 N5 102.2(3) . . ?
C19 C31 H31 107.5 . . ?
C19 C31 C33 110.9(4) . . ?
C19 C31 C52 113.9(4) . . ?
C33 C31 H31 107.5 . . ?
C52 C31 H31 107.5 . . ?
C52 C31 C33 109.2(4) . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C25 C35 H35 119.6 . . ?
C63 C35 C25 120.7(4) . . ?
C63 C35 H35 119.6 . . ?
N4 C37 H37 125.9 . . ?
C16 C37 N4 108.2(4) . . ?
C16 C37 H37 125.9 . . ?
C59 C39 H39 107.7 . . ?
C59 C39 C38 114.0(4) . . ?
C59 C39 C60 110.3(4) . . ?
C38 C39 H39 107.7 . . ?
C38 C39 C60 109.4(4) . . ?
C60 C39 H39 107.7 . . ?
C15 C40 C23 123.0(4) . . ?
C15 C40 C50 117.3(4) . . ?
C50 C40 C23 119.7(4) . . ?
C11 C42 H42 119.5 . . ?
C41 C42 C11 121.1(5) . . ?
C41 C42 H42 119.5 . . ?
N1 C44 N4 129.6(4) . . ?
N1 C44 N3 128.9(4) . . ?
N4 C44 N3 101.5(3) . . ?
C27 C46 H46 107.9 . . ?
C27 C46 C45 113.1(4) . . ?
C27 C46 C28 110.1(4) . . ?
C45 C46 H46 107.9 . . ?
C45 C46 C28 109.9(4) . . ?
C28 C46 H46 107.9 . . ?
N5 C48 H48 125.9 . . ?
C55 C48 N5 108.2(3) . . ?
C55 C48 H48 125.9 . . ?
C17 C50 C40 121.4(4) . . ?
C17 C50 H50 119.3 . . ?
C40 C50 H50 119.3 . . ?
C31 C52 H52A 109.5 . . ?
C31 C52 H52B 109.5 . . ?
C31 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C27 C54 H54 119.5 . . ?
C63 C54 C27 121.1(4) . . ?
C63 C54 H54 119.5 . . ?
N6 C55 H55 126.1 . . ?
C48 C55 N6 107.7(3) . . ?
C48 C55 H55 126.1 . . ?
C25 C57 H57 107.5 . . ?
C25 C57 C53 112.5(4) . . ?
C25 C57 C20 110.4(4) . . ?
C53 C57 H57 107.5 . . ?
C53 C57 C20 111.2(4) . . ?
C20 C57 H57 107.5 . . ?
C21 C59 C39 121.2(4) . . ?
C14 C59 C21 116.5(4) . . ?
C14 C59 C39 122.2(4) . . ?
C23 C61 H61A 109.5 . . ?
C23 C61 H61B 109.5 . . ?
C23 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C35 C63 H63 119.7 . . ?
C54 C63 C35 120.7(4) . . ?
C54 C63 H63 119.7 . . ?
C25 C65 N5 118.3(3) . . ?
C25 C65 C27 122.5(4) . . ?
C27 C65 N5 119.1(4) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.5(5) . . ?
C24 C67 N3 119.6(4) . . ?
C24 C67 C47 122.4(4) . . ?
C47 C67 N3 118.0(4) . . ?
Dy1 C1 H1A 113.2 . . ?
Dy1 C1 H1B 113.2 . . ?
C2 C1 Dy1 92.7(3) . . ?
C2 C1 H1A 113.2 . . ?
C2 C1 H1B 113.2 . . ?
H1A C1 H1B 110.5 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N3 C16 H16 126.0 . . ?
C37 C16 N3 108.0(4) . . ?
C37 C16 H16 126.0 . . ?
C2 C7 H7 119.2 . . ?
C6 C7 C2 121.6(5) . . ?
C6 C7 H7 119.2 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.5(5) . . ?
C5 C4 H4 119.7 . . ?
C42 C41 H41 119.8 . . ?
C14 C41 C42 120.4(4) . . ?
C14 C41 H41 119.8 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C23 C43 H43A 109.5 . . ?
C23 C43 H43B 109.5 . . ?
C23 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C67 C24 C26 120.9(4) . . ?
C56 C24 C67 117.3(4) . . ?
C56 C24 C26 121.8(4) . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C49 C18 H18 119.8 . . ?
C49 C18 C56 120.3(5) . . ?
C56 C18 H18 119.8 . . ?
C67 C47 C32 122.2(4) . . ?
C49 C47 C67 117.5(5) . . ?
C49 C47 C32 120.2(5) . . ?
C24 C26 H26 107.1 . . ?
C24 C26 C30 113.5(4) . . ?
C30 C26 H26 107.1 . . ?
C22 C26 C24 110.7(5) . . ?
C22 C26 H26 107.1 . . ?
C22 C26 C30 111.0(5) . . ?
C18 C49 C47 121.0(5) . . ?
C18 C49 H49 119.5 . . ?
C47 C49 H49 119.5 . . ?
O1 C10 H10A 110.8 . . ?
O1 C10 H10B 110.8 . . ?
O1 C10 H10C 111.5 . . ?
O1 C10 H10D 111.5 . . ?
O1 C10 C64 104.9(8) . . ?
O1 C10 C66 101.5(11) . . ?
H10A C10 H10B 108.8 . . ?
H10C C10 H10D 109.3 . . ?
C64 C10 H10A 110.8 . . ?
C64 C10 H10B 110.8 . . ?
C66 C10 H10C 111.5 . . ?
C66 C10 H10D 111.5 . . ?
C13 C51 H51A 109.5 . . ?
C13 C51 H51B 109.5 . . ?
C13 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C46 C28 H28A 109.5 . . ?
C46 C28 H28B 109.5 . . ?
C46 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C57 C53 H53A 109.5 . . ?
C57 C53 H53B 109.5 . . ?
C57 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C57 C20 H20A 109.5 . . ?
C57 C20 H20B 109.5 . . ?
C57 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C6 C5 H5 120.2 . . ?
C4 C5 C6 119.5(5) . . ?
C4 C5 H5 120.2 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C24 C56 H56 119.3 . . ?
C18 C56 C24 121.4(5) . . ?
C18 C56 H56 119.3 . . ?
C59 C14 H14 119.1 . . ?
C41 C14 C59 121.8(5) . . ?
C41 C14 H14 119.1 . . ?
O1 C58 H58A 110.4 . . ?
O1 C58 H58B 110.4 . . ?
O1 C58 H58C 111.0 . . ?
O1 C58 H58D 111.0 . . ?
O1 C58 C36 103.9(15) . . ?
H58A C58 H58B 108.6 . . ?
H58C C58 H58D 109.0 . . ?
C34 C58 O1 106(2) . . ?
C34 C58 H58A 110.4 . . ?
C34 C58 H58B 110.4 . . ?
C36 C58 H58C 111.0 . . ?
C36 C58 H58D 111.0 . . ?
C47 C32 H32 107.4 . . ?
C62 C32 C47 110.8(5) . . ?
C62 C32 H32 107.4 . . ?
C9 C32 C47 111.9(5) . . ?
C9 C32 H32 107.4 . . ?
C9 C32 C62 111.6(7) . . ?
C39 C60 H60A 109.5 . . ?
C39 C60 H60B 109.5 . . ?
C39 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C26 C22 H22A 109.5 . . ?
C26 C22 H22B 109.5 . . ?
C26 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C32 C62 H62A 109.5 . . ?
C32 C62 H62B 109.5 . . ?
C32 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C58 C34 H34A 109.7 . . ?
C58 C34 H34B 109.7 . . ?
C58 C34 C64 110(3) . . ?
H34A C34 H34B 108.2 . . ?
C64 C34 H34A 109.7 . . ?
C64 C34 H34B 109.7 . . ?
C10 C64 H64A 110.2 . . ?
C10 C64 H64B 110.2 . . ?
C34 C64 C10 107(2) . . ?
C34 C64 H64A 110.2 . . ?
C34 C64 H64B 110.2 . . ?
H64A C64 H64B 108.5 . . ?
C32 C9 H9A 109.5 . . ?
C32 C9 H9B 109.5 . . ?
C32 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 C66 H66A 109.4 . . ?
C10 C66 H66B 109.4 . . ?
H66A C66 H66B 108.0 . . ?
C36 C66 C10 111.3(19) . . ?
C36 C66 H66A 109.4 . . ?
C36 C66 H66B 109.4 . . ?
C58 C36 H36A 109.7 . . ?
C58 C36 H36B 109.7 . . ?
C66 C36 C58 109.8(19) . . ?
C66 C36 H36A 109.7 . . ?
C66 C36 H36B 109.7 . . ?
H36A C36 H36B 108.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O1 C10 C64 177.2(15) . . . . ?
Dy1 O1 C10 C66 -152(2) . . . . ?
Dy1 O1 C58 C34 180(3) . . . . ?
Dy1 O1 C58 C36 157.4(16) . . . . ?
Dy1 N2 C29 N6 -154.3(11) . . . . ?
Dy1 N2 C29 N5 26.7(16) . . . . ?
Dy1 C2 C7 C6 128.5(4) . . . . ?
O1 C10 C64 C34 11(4) . . . . ?
O1 C10 C66 C36 -18(4) . . . . ?
O1 C58 C34 C64 -3(6) . . . . ?
O1 C58 C36 C66 1(4) . . . . ?
N6 C15 C19 C8 176.4(4) . . . . ?
N6 C15 C19 C31 -4.0(5) . . . . ?
N6 C15 C40 C23 -0.2(6) . . . . ?
N6 C15 C40 C50 -178.0(4) . . . . ?
N4 C21 C59 C39 -2.9(6) . . . . ?
N4 C21 C59 C14 174.5(4) . . . . ?
N4 C37 C16 N3 1.6(5) . . . . ?
N5 C48 C55 N6 -1.5(5) . . . . ?
N3 C67 C24 C26 -2.8(6) . . . . ?
N3 C67 C24 C56 177.4(4) . . . . ?
N3 C67 C47 C49 -176.2(4) . . . . ?
N3 C67 C47 C32 3.9(7) . . . . ?
C8 C17 C50 C40 -1.8(8) . . . . ?
C8 C19 C31 C33 106.1(5) . . . . ?
C8 C19 C31 C52 -17.6(6) . . . . ?
C11 C21 C59 C39 -178.3(4) . . . . ?
C11 C21 C59 C14 -0.9(6) . . . . ?
C11 C42 C41 C14 -1.8(8) . . . . ?
C13 C11 C21 N4 7.3(6) . . . . ?
C13 C11 C21 C59 -177.2(4) . . . . ?
C13 C11 C42 C41 178.6(4) . . . . ?
C15 N6 C29 N2 1.5(6) . . . . ?
C15 N6 C29 N5 -179.4(3) . . . . ?
C15 N6 C55 C48 -179.2(4) . . . . ?
C15 C19 C31 C33 -73.5(5) . . . . ?
C15 C19 C31 C52 162.8(4) . . . . ?
C15 C40 C50 C17 1.2(7) . . . . ?
C17 C8 C19 C15 2.1(6) . . . . ?
C17 C8 C19 C31 -177.5(4) . . . . ?
C19 C8 C17 C50 0.2(7) . . . . ?
C19 C15 C40 C23 178.9(4) . . . . ?
C19 C15 C40 C50 1.2(6) . . . . ?
C21 N4 C37 C16 -178.0(4) . . . . ?
C21 N4 C44 N1 -5.2(7) . . . . ?
C21 N4 C44 N3 176.3(4) . . . . ?
C21 C11 C13 C12 -150.8(4) . . . . ?
C21 C11 C13 C51 85.6(5) . . . . ?
C21 C11 C42 C41 0.0(7) . . . . ?
C21 C59 C14 C41 -0.9(7) . . . . ?
C3 C2 C1 Dy1 115.8(4) . . . . ?
C3 C2 C7 C6 -0.2(7) . . . . ?
C3 C4 C5 C6 0.9(9) . . . . ?
C2 C3 C4 C5 -0.3(8) . . . . ?
C23 C40 C50 C17 -176.6(4) . . . . ?
C25 C35 C63 C54 -1.7(7) . . . . ?
C27 C54 C63 C35 3.2(7) . . . . ?
C29 N6 C15 C19 -72.5(5) . . . . ?
C29 N6 C15 C40 106.7(4) . . . . ?
C29 N6 C55 C48 0.1(5) . . . . ?
C29 N5 C48 C55 2.4(5) . . . . ?
C29 N5 C65 C25 72.0(5) . . . . ?
C29 N5 C65 C27 -105.0(4) . . . . ?
C35 C25 C57 C53 64.2(6) . . . . ?
C35 C25 C57 C20 -60.6(6) . . . . ?
C35 C25 C65 N5 -173.3(4) . . . . ?
C35 C25 C65 C27 3.5(6) . . . . ?
C37 N4 C21 C11 68.9(5) . . . . ?
C37 N4 C21 C59 -106.7(5) . . . . ?
C37 N4 C44 N1 176.9(4) . . . . ?
C37 N4 C44 N3 -1.6(4) . . . . ?
C39 C59 C14 C41 176.4(5) . . . . ?
C40 C15 C19 C8 -2.7(6) . . . . ?
C40 C15 C19 C31 176.8(4) . . . . ?
C42 C11 C13 C12 30.6(6) . . . . ?
C42 C11 C13 C51 -93.0(5) . . . . ?
C42 C11 C21 N4 -174.1(4) . . . . ?
C42 C11 C21 C59 1.4(6) . . . . ?
C42 C41 C14 C59 2.3(8) . . . . ?
C44 N4 C21 C11 -108.8(5) . . . . ?
C44 N4 C21 C59 75.6(5) . . . . ?
C44 N4 C37 C16 0.0(5) . . . . ?
C44 N3 C67 C24 103.5(5) . . . . ?
C44 N3 C67 C47 -79.8(5) . . . . ?
C44 N3 C16 C37 -2.7(5) . . . . ?
C46 C27 C54 C63 -179.9(4) . . . . ?
C46 C27 C65 N5 -6.6(6) . . . . ?
C46 C27 C65 C25 176.5(4) . . . . ?
C48 N5 C29 N2 176.9(4) . . . . ?
C48 N5 C29 N6 -2.2(4) . . . . ?
C48 N5 C65 C25 -94.4(5) . . . . ?
C48 N5 C65 C27 88.7(5) . . . . ?
C54 C27 C46 C45 -32.7(6) . . . . ?
C54 C27 C46 C28 90.7(5) . . . . ?
C54 C27 C65 N5 174.7(4) . . . . ?
C54 C27 C65 C25 -2.1(6) . . . . ?
C55 N6 C15 C19 106.8(5) . . . . ?
C55 N6 C15 C40 -74.1(5) . . . . ?
C55 N6 C29 N2 -177.9(4) . . . . ?
C55 N6 C29 N5 1.3(4) . . . . ?
C57 C25 C35 C63 175.3(4) . . . . ?
C57 C25 C65 N5 9.9(6) . . . . ?
C57 C25 C65 C27 -173.3(4) . . . . ?
C61 C23 C40 C15 133.2(4) . . . . ?
C61 C23 C40 C50 -49.1(6) . . . . ?
C65 N5 C29 N2 8.7(6) . . . . ?
C65 N5 C29 N6 -170.5(3) . . . . ?
C65 N5 C48 C55 170.1(4) . . . . ?
C65 C25 C35 C63 -1.6(7) . . . . ?
C65 C25 C57 C53 -119.0(5) . . . . ?
C65 C25 C57 C20 116.2(5) . . . . ?
C65 C27 C46 C45 148.7(4) . . . . ?
C65 C27 C46 C28 -87.9(5) . . . . ?
C65 C27 C54 C63 -1.3(7) . . . . ?
C67 N3 C44 N1 -16.0(7) . . . . ?
C67 N3 C44 N4 162.5(4) . . . . ?
C67 N3 C16 C37 -163.1(4) . . . . ?
C67 C24 C26 C30 145.7(5) . . . . ?
C67 C24 C26 C22 -88.8(6) . . . . ?
C67 C24 C56 C18 -1.7(7) . . . . ?
C67 C47 C49 C18 -0.9(8) . . . . ?
C67 C47 C32 C62 118.7(6) . . . . ?
C67 C47 C32 C9 -116.0(7) . . . . ?
C1 C2 C7 C6 175.1(4) . . . . ?
C38 C39 C59 C21 -158.0(4) . . . . ?
C38 C39 C59 C14 24.8(6) . . . . ?
C16 N3 C44 N1 -175.9(4) . . . . ?
C16 N3 C44 N4 2.6(4) . . . . ?
C16 N3 C67 C24 -98.8(5) . . . . ?
C16 N3 C67 C47 78.0(5) . . . . ?
C7 C2 C1 Dy1 -59.1(4) . . . . ?
C7 C6 C5 C4 -1.1(9) . . . . ?
C4 C3 C2 Dy1 -104.0(5) . . . . ?
C4 C3 C2 C1 -175.3(5) . . . . ?
C4 C3 C2 C7 -0.1(7) . . . . ?
C43 C23 C40 C15 -103.2(5) . . . . ?
C43 C23 C40 C50 74.5(5) . . . . ?
C24 C67 C47 C49 0.4(7) . . . . ?
C24 C67 C47 C32 -179.4(4) . . . . ?
C47 C67 C24 C26 -179.4(4) . . . . ?
C47 C67 C24 C56 0.8(7) . . . . ?
C26 C24 C56 C18 178.6(5) . . . . ?
C49 C18 C56 C24 1.2(8) . . . . ?
C49 C47 C32 C62 -61.2(7) . . . . ?
C49 C47 C32 C9 64.1(8) . . . . ?
C10 O1 C58 C34 10(3) . . . . ?
C10 O1 C58 C36 -13.0(17) . . . . ?
C10 C66 C36 C58 11(5) . . . . ?
C5 C6 C7 C2 0.8(8) . . . . ?
C56 C24 C26 C30 -34.5(7) . . . . ?
C56 C24 C26 C22 91.0(6) . . . . ?
C56 C18 C49 C47 0.1(9) . . . . ?
C58 O1 C10 C64 -12.4(16) . . . . ?
C58 O1 C10 C66 18(2) . . . . ?
C58 C34 C64 C10 -5(6) . . . . ?
C32 C47 C49 C18 179.0(5) . . . . ?
C60 C39 C59 C21 78.5(5) . . . . ?
C60 C39 C59 C14 -98.7(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.155
_oxdiff_exptl_absorpt_empirical_full_min 0.837
####################################################################### 
# 
# 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_1-reducted_twin1_hklf4_sq
_database_code_depnum_ccdc_archive 'CCDC 2191822'
loop_
_audit_author_name
_audit_author_address
'Rong Sun'
;Peking University
China
;
_audit_update_record             
;
2022-07-21 deposited with the CCDC.	2022-11-22 downloaded from the CCDC.
;
_audit_creation_date             2021-11-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.33(C78 H92 B Dy N6)'
_chemical_formula_sum            'C25.74 H30.36 B0.33 Dy0.33 N1.98'
_chemical_formula_weight         424.67
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C78 H92 B Dy N6'
_chemical_oxdiff_usercomment     SR-DyN2BPh4-1026-tol
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   64.3659(5)
_cell_length_b                   36.0437(4)
_cell_length_c                   14.09180(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     32692.8(5)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    41515
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      27.9000
_cell_measurement_theta_min      2.2360
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.315
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.61a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.345
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3553
_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  0.0901
_diffrn_reflns_av_unetI/netI     0.0802
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       88
_diffrn_reflns_limit_h_min       -87
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            140728
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.520
_diffrn_reflns_theta_min         2.209
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     29.00  58.64   0.38    1.00    --  -18.50  82.00-120.00   78
  2  ω    -37.00  36.72   0.38    1.00    --  -18.50  57.00-150.00  194
  3  ω    -65.00  68.00   0.38    1.00    --  -18.50  82.00 120.00  350
  4  ω    -52.00  62.00   0.38    1.00    --  -18.50  57.00 120.00  300
  5  ω    -64.00  21.12   0.38    1.00    --  -18.50  82.00-120.00  224
  6  ω    -70.00  29.18   0.38    1.00    --   18.70 -57.00   0.00  261
  7  ω    -26.00  76.22   0.38    1.00    --   18.70  77.00 -90.00  269
  8  ω    -17.00  99.28   0.38    1.00    --   18.70  57.00  60.00  306
  9  ω    -28.00  45.34   0.38    1.00    --   18.70  82.00  60.00  193
 10  ω     32.00 105.34   0.38    1.00    --   18.70  57.00-120.00  193
 11  ω     71.00 106.34   0.38    1.00    --   18.70  82.00  60.00   93
 12  ω    -20.00   9.26   0.38    1.00    --   18.70  57.00-120.00   77
 13  ω    -25.00  38.08   0.38    1.00    --   18.70  82.00-180.00  166
 14  ω    -65.00  59.26   0.38    1.00    --   18.70 -77.00 -30.00  327
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0009194000
_diffrn_orient_matrix_UB_12      -0.0085687000
_diffrn_orient_matrix_UB_13      -0.0451084000
_diffrn_orient_matrix_UB_21      0.0080852000
_diffrn_orient_matrix_UB_22      -0.0114427000
_diffrn_orient_matrix_UB_23      0.0176621000
_diffrn_orient_matrix_UB_31      -0.0074312000
_diffrn_orient_matrix_UB_32      -0.0135206000
_diffrn_orient_matrix_UB_33      0.0136551000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.872
_reflns_Friedel_fraction_full    0.986
_reflns_Friedel_fraction_max     0.900
_reflns_number_gt                16327
_reflns_number_total             21196
_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       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.195
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.022
_refine_ls_abs_structure_details 
;
 Flack x determined using 6509 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.011(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     791
_refine_ls_number_reflns         21196
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0404
_refine_ls_restrained_S_all      0.972
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0356P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0810
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: Dy01(0.33) N1(0.33) N4(0.33) N6(0.33) N3(0.33) N2(0.33) C1(0.33)
 H1(0.33) C4(0.33) H4(0.33) N5(0.33) C6(0.33) H6(0.33) C8(0.33) C10(0.33)
 C12(0.33) C14(0.33) H14(0.33) C16(0.33) H16(0.33) C18(0.33) C20(0.33)
 C22(0.33) H22(0.33) C24(0.33) H24(0.33) C26(0.33) C28(0.33) C30(0.33)
 C32(0.33) H32(0.33) C34(0.33) C36(0.33) H36(0.33) C38(0.33) H38(0.33)
 C40(0.33) C42(0.33) H42(0.33) C44(0.33) C46(0.33) H46(0.33) C48(0.33)
 C50(0.33) C52(0.33) H52(0.33) C54(0.33) C56(0.33) C58(0.33) H58A(0.33)
 H58B(0.33) H58C(0.33) C60(0.33) H60A(0.33) H60B(0.33) H60C(0.33) C62(0.33)
 H62(0.33) C64(0.33) H64(0.33) C66(0.33) C68(0.33) H68(0.33) C70(0.33)
 H70(0.33) C72(0.33) C74(0.33) H74(0.33) C76(0.33) H76(0.33) C78(0.33)
 H78(0.33) C39(0.33) H39(0.33) C5(0.33) H5(0.33) C41(0.33) H41(0.33) C21(0.33)
 H21(0.33) C43(0.33) H43(0.33) C11(0.33) H11(0.33) C45(0.33) H45(0.33)
 C23(0.33) H23A(0.33) H23B(0.33) H23C(0.33) C47(0.33) H47A(0.33) H47B(0.33)
 H47C(0.33) C3(0.33) H3(0.33) C49(0.33) H49(0.33) C25(0.33) H25(0.33) C51(0.33)
 H51A(0.33) H51B(0.33) H51C(0.33) C13(0.33) C53(0.33) H53A(0.33) H53B(0.33)
 H53C(0.33) C27(0.33) H27A(0.33) H27B(0.33) H27C(0.33) C55(0.33) H55(0.33)
 C7(0.33) H7(0.33) C57(0.33) H57(0.33) C29(0.33) H29(0.33) C59(0.33) H59(0.33)
 C15(0.33) H15A(0.33) H15B(0.33) H15C(0.33) C61(0.33) H61(0.33) C31(0.33)
 H31A(0.33) H31B(0.33) H31C(0.33) B01Z(0.33) C63(0.33) H63A(0.33) H63B(0.33)
 H63C(0.33) C2(0.33) H2A(0.33) H2B(0.33) H2C(0.33) C65(0.33) H65(0.33)
 C33(0.33) H33(0.33) C67(0.33) H67(0.33) C17(0.33) H17A(0.33) H17B(0.33)
 H17C(0.33) C69(0.33) H69(0.33) C35(0.33) H35(0.33) C71(0.33) H71A(0.33)
 H71B(0.33) H71C(0.33) C9(0.33) H9(0.33) C73(0.33) H73A(0.33) H73B(0.33)
 H73C(0.33) C37(0.33) H37A(0.33) H37B(0.33) H37C(0.33) C75(0.33) H75(0.33)
 C19(0.33) H19(0.33) C77(0.33) H77A(0.33) H77B(0.33) H77C(0.33)
3.a Ternary CH refined with riding coordinates:
 C52(H52), C64(H64), C74(H74), C39(H39), C45(H45), C49(H49), C65(H65), C75(H75)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C6(H6), C14(H14), C16(H16), C22(H22), C24(H24), C32(H32),
 C36(H36), C38(H38), C42(H42), C46(H46), C62(H62), C68(H68), C70(H70), C76(H76),
  C78(H78), C5(H5), C41(H41), C21(H21), C43(H43), C11(H11), C3(H3), C25(H25),
 C55(H55), C7(H7), C57(H57), C29(H29), C59(H59), C61(H61), C33(H33), C67(H67),
 C69(H69), C35(H35), C9(H9), C19(H19)
3.c Idealised Me refined as rotating group:
 C58(H58A,H58B,H58C), C60(H60A,H60B,H60C), C23(H23A,H23B,H23C), C47(H47A,H47B,
 H47C), C51(H51A,H51B,H51C), C53(H53A,H53B,H53C), C27(H27A,H27B,H27C), C15(H15A,
 H15B,H15C), C31(H31A,H31B,H31C), C63(H63A,H63B,H63C), C2(H2A,H2B,H2C),
 C17(H17A,H17B,H17C), C71(H71A,H71B,H71C), C73(H73A,H73B,H73C), C37(H37A,H37B,
 H37C), C77(H77A,H77B,H77C)
;
_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
Dy01 Dy 0.32597(2) 0.53440(2) 0.55343(2) 0.02437(6) Uani 0.33 1 d . . P . .
N1 N 0.38254(6) 0.48069(11) 0.6687(3) 0.0343(10) Uani 0.33 1 d . . P . .
N4 N 0.35682(6) 0.44066(10) 0.6945(3) 0.0282(9) Uani 0.33 1 d . . P . .
N6 N 0.34808(6) 0.49867(10) 0.6172(3) 0.0273(9) Uani 0.33 1 d . . P . .
N3 N 0.31491(6) 0.50469(11) 0.2514(3) 0.0319(10) Uani 0.33 1 d . . P . .
N2 N 0.31261(6) 0.51809(11) 0.4194(3) 0.0273(9) Uani 0.33 1 d . . P . .
C1 C 0.36236(7) 0.58222(12) 0.5434(4) 0.0381(12) Uani 0.33 1 d . . P . .
H1 H 0.374986 0.573451 0.566317 0.046 Uiso 0.33 1 calc R U P . .
C4 C 0.35710(9) 0.57714(15) 0.4487(4) 0.0448(15) Uani 0.33 1 d . . P . .
H4 H 0.366033 0.564675 0.407806 0.054 Uiso 0.33 1 calc R U P . .
N5 N 0.28377(6) 0.50307(11) 0.3164(3) 0.0351(9) Uani 0.33 1 d . . P . .
C6 C 0.31140(8) 0.55900(14) 0.7386(4) 0.0339(12) Uani 0.33 1 d . . P . .
H6 H 0.320955 0.568632 0.781535 0.041 Uiso 0.33 1 calc R U P . .
C8 C 0.26073(8) 0.55006(16) 0.3835(4) 0.0382(13) Uani 0.33 1 d . . P . .
C10 C 0.30226(7) 0.58250(12) 0.6725(3) 0.0262(10) Uani 0.33 1 d . . P . .
C12 C 0.36073(7) 0.47682(13) 0.6558(3) 0.0288(11) Uani 0.33 1 d . . P . .
C14 C 0.34884(7) 0.60026(12) 0.6032(4) 0.0303(11) Uani 0.33 1 d . . P . .
H14 H 0.352885 0.603690 0.665909 0.036 Uiso 0.33 1 calc R U P . .
C16 C 0.39083(8) 0.44880(14) 0.7099(4) 0.0414(14) Uani 0.33 1 d . . P . .
H16 H 0.404751 0.444947 0.724599 0.050 Uiso 0.33 1 calc R U P . .
C18 C 0.30498(8) 0.51034(13) 0.3400(3) 0.0280(11) Uani 0.33 1 d . . P . .
C20 C 0.39409(7) 0.51436(14) 0.6613(4) 0.0366(12) Uani 0.33 1 d . . P . .
C22 C 0.37533(8) 0.42458(14) 0.7249(4) 0.0381(13) Uani 0.33 1 d . . P . .
H22 H 0.376715 0.401030 0.751083 0.046 Uiso 0.33 1 calc R U P . .
C24 C 0.28216(7) 0.52844(13) 0.6164(4) 0.0333(11) Uani 0.33 1 d . . P . .
H24 H 0.272094 0.518686 0.576207 0.040 Uiso 0.33 1 calc R U P . .
C26 C 0.32932(7) 0.61383(11) 0.5756(3) 0.0267(11) Uani 0.33 1 d . . P . .
C28 C 0.32392(8) 0.41130(14) 0.6553(4) 0.0330(12) Uani 0.33 1 d . . P . .
C30 C 0.39209(8) 0.54114(15) 0.7317(4) 0.0394(13) Uani 0.33 1 d . . P . .
C32 C 0.30651(9) 0.52082(15) 0.7422(4) 0.0406(13) Uani 0.33 1 d . . P . .
H32 H 0.312982 0.505781 0.786887 0.049 Uiso 0.33 1 calc R U P . .
C34 C 0.32008(8) 0.64424(14) 0.7485(4) 0.0334(12) Uani 0.33 1 d . . P . .
C36 C 0.32495(8) 0.60905(13) 0.4792(3) 0.0302(11) Uani 0.33 1 d . . P . .
H36 H 0.312520 0.618352 0.455490 0.036 Uiso 0.33 1 calc R U P . .
C38 C 0.24331(8) 0.55782(17) 0.4392(4) 0.0458(14) Uani 0.33 1 d . . P . .
H38 H 0.239400 0.582397 0.448309 0.055 Uiso 0.33 1 calc R U P . .
C40 C 0.33666(8) 0.42874(13) 0.7223(4) 0.0309(11) Uani 0.33 1 d . . P . .
C42 C 0.29249(8) 0.50569(13) 0.6813(4) 0.0378(13) Uani 0.33 1 d . . P . .
H42 H 0.289798 0.480348 0.682760 0.045 Uiso 0.33 1 calc R U P . .
C44 C 0.35249(8) 0.49268(15) 0.2496(4) 0.0378(12) Uani 0.33 1 d . . P . .
C46 C 0.28724(7) 0.56639(12) 0.6131(3) 0.0292(11) Uani 0.33 1 d . . P . .
H46 H 0.280368 0.581436 0.569609 0.035 Uiso 0.33 1 calc R U P . .
C48 C 0.26635(7) 0.51293(16) 0.3753(4) 0.0385(13) Uani 0.33 1 d . . P . .
C50 C 0.33551(8) 0.51626(15) 0.2288(4) 0.0381(12) Uani 0.33 1 d . . P . .
C52 C 0.34429(9) 0.45054(15) 0.8902(4) 0.0450(14) Uani 0.33 1 d . . P . .
H52 H 0.355890 0.462276 0.856601 0.054 Uiso 0.33 1 calc R U P . .
C54 C 0.29327(8) 0.65231(13) 0.6100(4) 0.0356(12) Uani 0.33 1 d . . P . .
C56 C 0.33045(8) 0.43375(14) 0.8174(4) 0.0379(12) Uani 0.33 1 d . . P . .
C58 C 0.26519(10) 0.58119(18) 0.2269(4) 0.0551(16) Uani 0.33 1 d . . P . .
H58A H 0.269293 0.558552 0.196311 0.083 Uiso 0.33 1 calc R U P . .
H58B H 0.271616 0.601846 0.195446 0.083 Uiso 0.33 1 calc R U P . .
H58C H 0.250362 0.583722 0.223782 0.083 Uiso 0.33 1 calc R U P . .
C60 C 0.26913(9) 0.61921(16) 0.3719(4) 0.0526(15) Uani 0.33 1 d . . P . .
H60A H 0.254763 0.626171 0.367529 0.079 Uiso 0.33 1 calc R U P . .
H60B H 0.277444 0.636578 0.336957 0.079 Uiso 0.33 1 calc R U P . .
H60C H 0.273339 0.619270 0.437279 0.079 Uiso 0.33 1 calc R U P . .
C62 C 0.28223(8) 0.49154(16) 0.2226(4) 0.0430(14) Uani 0.33 1 d . . P . .
H62 H 0.270031 0.484326 0.192438 0.052 Uiso 0.33 1 calc R U P . .
C64 C 0.27205(8) 0.58034(16) 0.3306(4) 0.0455(14) Uani 0.33 1 d . . P . .
H64 H 0.286919 0.574550 0.332028 0.055 Uiso 0.33 1 calc R U P . .
C66 C 0.40743(8) 0.51847(14) 0.5852(4) 0.0420(14) Uani 0.33 1 d . . P . .
C68 C 0.41894(9) 0.55126(17) 0.5792(5) 0.0566(17) Uani 0.33 1 d . . P . .
H68 H 0.427985 0.554808 0.528565 0.068 Uiso 0.33 1 calc R U P . .
C70 C 0.27293(9) 0.65066(15) 0.6433(5) 0.0533(16) Uani 0.33 1 d . . P . .
H70 H 0.269422 0.632653 0.687801 0.064 Uiso 0.33 1 calc R U P . .
C72 C 0.25479(9) 0.48343(17) 0.4161(4) 0.0434(14) Uani 0.33 1 d . . P . .
C74 C 0.37847(9) 0.53537(14) 0.8193(4) 0.0455(14) Uani 0.33 1 d . . P . .
H74 H 0.366546 0.520164 0.800355 0.055 Uiso 0.33 1 calc R U P . .
C76 C 0.33853(9) 0.59079(14) 0.4167(4) 0.0444(14) Uani 0.33 1 d . . P . .
H76 H 0.334891 0.587973 0.353213 0.053 Uiso 0.33 1 calc R U P . .
C78 C 0.31025(9) 0.64067(15) 0.8348(4) 0.0485(15) Uani 0.33 1 d . . P . .
H78 H 0.298889 0.624813 0.838786 0.058 Uiso 0.33 1 calc R U P . .
C39 C 0.26068(9) 0.44364(17) 0.4037(4) 0.0506(15) Uani 0.33 1 d . . P . .
H39 H 0.274990 0.442638 0.380098 0.061 Uiso 0.33 1 calc R U P . .
C5 C 0.30094(9) 0.49246(16) 0.1829(4) 0.0439(14) Uani 0.33 1 d . . P . .
H5 H 0.304123 0.486083 0.120646 0.053 Uiso 0.33 1 calc R U P . .
C41 C 0.29724(8) 0.67972(13) 0.5413(5) 0.0505(15) Uani 0.33 1 d . . P . .
H41 H 0.310510 0.681911 0.515849 0.061 Uiso 0.33 1 calc R U P . .
C21 C 0.30440(8) 0.39942(15) 0.6846(4) 0.0441(14) Uani 0.33 1 d . . P . .
H21 H 0.295615 0.388050 0.641070 0.053 Uiso 0.33 1 calc R U P . .
C43 C 0.40394(10) 0.57353(16) 0.7237(5) 0.0574(17) Uani 0.33 1 d . . P . .
H43 H 0.402933 0.591821 0.770000 0.069 Uiso 0.33 1 calc R U P . .
C11 C 0.35861(9) 0.55919(17) 0.1506(4) 0.0496(15) Uani 0.33 1 d . . P . .
H11 H 0.360899 0.581351 0.118520 0.060 Uiso 0.33 1 calc R U P . .
C45 C 0.34919(8) 0.45613(15) 0.3003(5) 0.0487(13) Uani 0.33 1 d . . P . .
H45 H 0.335762 0.457313 0.332869 0.058 Uiso 0.33 1 calc R U P . .
C23 C 0.25984(10) 0.42356(19) 0.4981(5) 0.0649(18) Uani 0.33 1 d . . P . .
H23A H 0.268651 0.436000 0.542924 0.097 Uiso 0.33 1 calc R U P . .
H23B H 0.264523 0.398472 0.489947 0.097 Uiso 0.33 1 calc R U P . .
H23C H 0.245813 0.423479 0.521273 0.097 Uiso 0.33 1 calc R U P . .
C47 C 0.32500(12) 0.61580(17) 0.1668(5) 0.074(2) Uani 0.33 1 d . . P . .
H47A H 0.330153 0.619550 0.229986 0.112 Uiso 0.33 1 calc R U P . .
H47B H 0.312553 0.630073 0.157951 0.112 Uiso 0.33 1 calc R U P . .
H47C H 0.335296 0.623604 0.121743 0.112 Uiso 0.33 1 calc R U P . .
C3 C 0.29782(8) 0.40409(15) 0.7763(4) 0.0435(14) Uani 0.33 1 d . . P . .
H3 H 0.284790 0.395635 0.794828 0.052 Uiso 0.33 1 calc R U P . .
C49 C 0.41094(9) 0.48951(16) 0.5109(4) 0.0501(15) Uani 0.33 1 d . . P . .
H49 H 0.399264 0.472088 0.513749 0.060 Uiso 0.33 1 calc R U P . .
C25 C 0.41705(10) 0.57848(17) 0.6478(5) 0.0618(18) Uani 0.33 1 d . . P . .
H25 H 0.424691 0.600274 0.642477 0.074 Uiso 0.33 1 calc R U P . .
C51 C 0.36554(11) 0.4478(2) 0.3730(5) 0.071(2) Uani 0.33 1 d . . P . .
H51A H 0.378247 0.441142 0.341714 0.106 Uiso 0.33 1 calc R U P . .
H51B H 0.361016 0.427538 0.412216 0.106 Uiso 0.33 1 calc R U P . .
H51C H 0.367804 0.469308 0.411789 0.106 Uiso 0.33 1 calc R U P . .
C13 C 0.33836(9) 0.54966(15) 0.1783(4) 0.0402(13) Uani 0.33 1 d . . P . .
C53 C 0.24662(12) 0.4245(2) 0.3313(5) 0.081(2) Uani 0.33 1 d . . P . .
H53A H 0.232393 0.426977 0.350683 0.122 Uiso 0.33 1 calc R U P . .
H53B H 0.250188 0.398704 0.327450 0.122 Uiso 0.33 1 calc R U P . .
H53C H 0.248460 0.435877 0.270234 0.122 Uiso 0.33 1 calc R U P . .
C27 C 0.43083(11) 0.46760(19) 0.5318(6) 0.074(2) Uani 0.33 1 d . . P . .
H27A H 0.442336 0.484424 0.536918 0.111 Uiso 0.33 1 calc R U P . .
H27B H 0.433371 0.450325 0.481309 0.111 Uiso 0.33 1 calc R U P . .
H27C H 0.429232 0.454325 0.590459 0.111 Uiso 0.33 1 calc R U P . .
C55 C 0.33700(9) 0.66959(14) 0.7455(4) 0.0428(13) Uani 0.33 1 d . . P . .
H55 H 0.344122 0.673379 0.688942 0.051 Uiso 0.33 1 calc R U P . .
C7 C 0.34294(10) 0.68873(17) 0.8267(4) 0.0607(18) Uani 0.33 1 d . . P . .
H7 H 0.354199 0.704867 0.823844 0.073 Uiso 0.33 1 calc R U P . .
C57 C 0.37221(9) 0.50366(18) 0.2203(4) 0.0508(15) Uani 0.33 1 d . . P . .
H57 H 0.383628 0.488862 0.234561 0.061 Uiso 0.33 1 calc R U P . .
C29 C 0.31059(9) 0.42133(15) 0.8406(4) 0.0434(14) Uani 0.33 1 d . . P . .
H29 H 0.305796 0.424858 0.902195 0.052 Uiso 0.33 1 calc R U P . .
C59 C 0.31628(11) 0.65920(18) 0.9151(5) 0.068(2) Uani 0.33 1 d . . P . .
H59 H 0.309491 0.654952 0.972369 0.082 Uiso 0.33 1 calc R U P . .
C15 C 0.35338(10) 0.42043(18) 0.9542(5) 0.0626(18) Uani 0.33 1 d . . P . .
H15A H 0.342343 0.408122 0.987491 0.094 Uiso 0.33 1 calc R U P . .
H15B H 0.362711 0.431531 0.999141 0.094 Uiso 0.33 1 calc R U P . .
H15C H 0.360802 0.402731 0.916235 0.094 Uiso 0.33 1 calc R U P . .
C61 C 0.23173(8) 0.53003(19) 0.4810(4) 0.0530(16) Uani 0.33 1 d . . P . .
H61 H 0.220194 0.536070 0.517660 0.064 Uiso 0.33 1 calc R U P . .
C31 C 0.41193(12) 0.5048(2) 0.4100(5) 0.073(2) Uani 0.33 1 d . . P . .
H31A H 0.399408 0.518270 0.396395 0.109 Uiso 0.33 1 calc R U P . .
H31B H 0.413357 0.484670 0.365898 0.109 Uiso 0.33 1 calc R U P . .
H31C H 0.423650 0.521132 0.404210 0.109 Uiso 0.33 1 calc R U P . .
B01Z B 0.31142(9) 0.62448(15) 0.6525(4) 0.0305(12) Uani 0.33 1 d . . P . .
C63 C 0.31367(8) 0.56893(15) 0.0478(5) 0.0533(14) Uani 0.33 1 d . . P . .
H63A H 0.301763 0.584079 0.034292 0.080 Uiso 0.33 1 calc R U P . .
H63B H 0.310257 0.543334 0.037311 0.080 Uiso 0.33 1 calc R U P . .
H63C H 0.324927 0.575956 0.006912 0.080 Uiso 0.33 1 calc R U P . .
C2 C 0.36999(10) 0.57182(18) 0.8621(4) 0.0598(17) Uani 0.33 1 d . . P . .
H2A H 0.381178 0.585380 0.890906 0.090 Uiso 0.33 1 calc R U P . .
H2B H 0.359704 0.566156 0.909282 0.090 Uiso 0.33 1 calc R U P . .
H2C H 0.363836 0.586551 0.812853 0.090 Uiso 0.33 1 calc R U P . .
C65 C 0.32017(9) 0.57443(15) 0.1519(4) 0.0475(14) Uani 0.33 1 d . . P . .
H65 H 0.308352 0.567832 0.192350 0.057 Uiso 0.33 1 calc R U P . .
C33 C 0.28175(12) 0.70341(17) 0.5110(6) 0.077(2) Uani 0.33 1 d . . P . .
H33 H 0.284909 0.721543 0.466339 0.092 Uiso 0.33 1 calc R U P . .
C67 C 0.23716(8) 0.49364(18) 0.4688(4) 0.0485(15) Uani 0.33 1 d . . P . .
H67 H 0.228978 0.475214 0.495954 0.058 Uiso 0.33 1 calc R U P . .
C17 C 0.34266(11) 0.36617(18) 0.5504(6) 0.082(2) Uani 0.33 1 d . . P . .
H17A H 0.354027 0.365457 0.594470 0.123 Uiso 0.33 1 calc R U P . .
H17B H 0.347806 0.362276 0.487221 0.123 Uiso 0.33 1 calc R U P . .
H17C H 0.332869 0.347022 0.565953 0.123 Uiso 0.33 1 calc R U P . .
C69 C 0.37505(10) 0.53631(18) 0.1703(4) 0.0556(16) Uani 0.33 1 d . . P . .
H69 H 0.388287 0.542806 0.149728 0.067 Uiso 0.33 1 calc R U P . .
C35 C 0.33259(11) 0.6843(2) 0.9105(5) 0.073(2) Uani 0.33 1 d . . P . .
H35 H 0.336402 0.698003 0.963723 0.088 Uiso 0.33 1 calc R U P . .
C71 C 0.31566(11) 0.40801(19) 0.4779(4) 0.0637(18) Uani 0.33 1 d . . P . .
H71A H 0.304649 0.390540 0.488692 0.096 Uiso 0.33 1 calc R U P . .
H71B H 0.321992 0.403093 0.417491 0.096 Uiso 0.33 1 calc R U P . .
H71C H 0.310108 0.432728 0.478181 0.096 Uiso 0.33 1 calc R U P . .
C9 C 0.25782(10) 0.6749(2) 0.6124(7) 0.082(2) Uani 0.33 1 d . . P . .
H9 H 0.244508 0.673591 0.637834 0.098 Uiso 0.33 1 calc R U P . .
C73 C 0.33414(12) 0.48028(19) 0.9525(5) 0.0682(19) Uani 0.33 1 d . . P . .
H73A H 0.329955 0.500850 0.913705 0.102 Uiso 0.33 1 calc R U P . .
H73B H 0.343926 0.488617 0.999290 0.102 Uiso 0.33 1 calc R U P . .
H73C H 0.322186 0.469991 0.983608 0.102 Uiso 0.33 1 calc R U P . .
C37 C 0.39047(11) 0.51407(18) 0.8952(5) 0.0626(18) Uani 0.33 1 d . . P . .
H37A H 0.393479 0.489527 0.872556 0.094 Uiso 0.33 1 calc R U P . .
H37B H 0.382247 0.512511 0.951852 0.094 Uiso 0.33 1 calc R U P . .
H37C H 0.403234 0.526778 0.908783 0.094 Uiso 0.33 1 calc R U P . .
C75 C 0.33188(8) 0.40429(14) 0.5560(5) 0.0465(13) Uani 0.33 1 d . . P . .
H75 H 0.342561 0.423037 0.543492 0.056 Uiso 0.33 1 calc R U P . .
C19 C 0.26221(11) 0.70098(19) 0.5444(8) 0.094(3) Uani 0.33 1 d . . P . .
H19 H 0.251872 0.716696 0.521818 0.112 Uiso 0.33 1 calc R U P . .
C77 C 0.34811(13) 0.42404(18) 0.2261(5) 0.077(2) Uani 0.33 1 d . . P . .
H77A H 0.336416 0.427854 0.184950 0.115 Uiso 0.33 1 calc R U P . .
H77B H 0.346608 0.400771 0.258503 0.115 Uiso 0.33 1 calc R U P . .
H77C H 0.360646 0.423759 0.189169 0.115 Uiso 0.33 1 calc R U P . .


_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
Dy01 N6 2.120(4) . ?
Dy01 N2 2.157(4) . ?
Dy01 C1 2.911(4) . ?
Dy01 C4 2.926(5) . ?
Dy01 C6 2.911(5) . ?
Dy01 C10 2.855(4) . ?
Dy01 C14 2.880(4) . ?
Dy01 C24 2.964(5) . ?
Dy01 C26 2.888(4) . ?
Dy01 C36 2.887(5) . ?
Dy01 C46 2.872(5) . ?
Dy01 C76 2.915(5) . ?
N1 C12 1.423(6) . ?
N1 C16 1.394(6) . ?
N1 C20 1.427(6) . ?
N4 C12 1.435(6) . ?
N4 C22 1.392(6) . ?
N4 C40 1.422(6) . ?
N6 C12 1.256(6) . ?
N3 C18 1.418(6) . ?
N3 C50 1.426(6) . ?
N3 C5 1.390(6) . ?
N2 C18 1.253(6) . ?
C1 H1 0.9300 . ?
C1 C4 1.389(8) . ?
C1 C14 1.374(7) . ?
C4 H4 0.9300 . ?
C4 C76 1.369(8) . ?
N5 C18 1.429(6) . ?
N5 C48 1.440(6) . ?
N5 C62 1.389(6) . ?
C6 H6 0.9300 . ?
C6 C10 1.390(7) . ?
C6 C32 1.413(7) . ?
C8 C38 1.397(7) . ?
C8 C48 1.391(8) . ?
C8 C64 1.509(7) . ?
C10 C46 1.404(6) . ?
C10 B01Z 1.648(7) . ?
C14 H14 0.9300 . ?
C14 C26 1.403(6) . ?
C16 H16 0.9300 . ?
C16 C22 1.342(7) . ?
C20 C30 1.390(7) . ?
C20 C66 1.382(7) . ?
C22 H22 0.9300 . ?
C24 H24 0.9300 . ?
C24 C42 1.396(7) . ?
C24 C46 1.407(6) . ?
C26 C36 1.397(7) . ?
C26 B01Z 1.627(7) . ?
C28 C40 1.400(7) . ?
C28 C21 1.390(7) . ?
C28 C75 1.511(8) . ?
C30 C74 1.528(8) . ?
C30 C43 1.399(7) . ?
C32 H32 0.9300 . ?
C32 C42 1.359(7) . ?
C34 C78 1.376(7) . ?
C34 C55 1.423(7) . ?
C34 B01Z 1.628(7) . ?
C36 H36 0.9300 . ?
C36 C76 1.405(7) . ?
C38 H38 0.9300 . ?
C38 C61 1.381(8) . ?
C40 C56 1.410(7) . ?
C42 H42 0.9300 . ?
C44 C50 1.415(7) . ?
C44 C45 1.513(7) . ?
C44 C57 1.393(7) . ?
C46 H46 0.9300 . ?
C48 C72 1.420(8) . ?
C50 C13 1.410(7) . ?
C52 H52 0.9800 . ?
C52 C56 1.487(8) . ?
C52 C15 1.528(8) . ?
C52 C73 1.532(8) . ?
C54 C70 1.392(7) . ?
C54 C41 1.407(7) . ?
C54 B01Z 1.652(7) . ?
C56 C29 1.393(7) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C58 C64 1.526(8) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C60 C64 1.529(8) . ?
C62 H62 0.9300 . ?
C62 C5 1.329(7) . ?
C64 H64 0.9800 . ?
C66 C68 1.397(7) . ?
C66 C49 1.496(7) . ?
C68 H68 0.9300 . ?
C68 C25 1.382(8) . ?
C70 H70 0.9300 . ?
C70 C9 1.379(9) . ?
C72 C39 1.494(8) . ?
C72 C67 1.405(8) . ?
C74 H74 0.9800 . ?
C74 C2 1.545(7) . ?
C74 C37 1.526(8) . ?
C76 H76 0.9300 . ?
C78 H78 0.9300 . ?
C78 C59 1.370(8) . ?
C39 H39 0.9800 . ?
C39 C23 1.516(8) . ?
C39 C53 1.528(8) . ?
C5 H5 0.9300 . ?
C41 H41 0.9300 . ?
C41 C33 1.380(8) . ?
C21 H21 0.9300 . ?
C21 C3 1.370(7) . ?
C43 H43 0.9300 . ?
C43 C25 1.374(8) . ?
C11 H11 0.9300 . ?
C11 C13 1.403(7) . ?
C11 C69 1.370(8) . ?
C45 H45 0.9800 . ?
C45 C51 1.500(8) . ?
C45 C77 1.561(9) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C47 C65 1.537(8) . ?
C3 H3 0.9300 . ?
C3 C29 1.372(7) . ?
C49 H49 0.9800 . ?
C49 C27 1.533(8) . ?
C49 C31 1.526(9) . ?
C25 H25 0.9300 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C13 C65 1.519(8) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C55 H55 0.9300 . ?
C55 C7 1.389(8) . ?
C7 H7 0.9300 . ?
C7 C35 1.366(8) . ?
C57 H57 0.9300 . ?
C57 C69 1.384(8) . ?
C29 H29 0.9300 . ?
C59 H59 0.9300 . ?
C59 C35 1.388(9) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C61 H61 0.9300 . ?
C61 C67 1.368(8) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C63 C65 1.537(9) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C65 H65 0.9800 . ?
C33 H33 0.9300 . ?
C33 C19 1.346(10) . ?
C67 H67 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 C75 1.541(7) . ?
C69 H69 0.9300 . ?
C35 H35 0.9300 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C71 C75 1.524(9) . ?
C9 H9 0.9300 . ?
C9 C19 1.371(11) . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C75 H75 0.9800 . ?
C19 H19 0.9300 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 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
N6 Dy01 N2 118.28(15) . . ?
N6 Dy01 C1 80.81(14) . . ?
N6 Dy01 C4 94.25(16) . . ?
N6 Dy01 C6 91.21(14) . . ?
N6 Dy01 C10 118.60(14) . . ?
N6 Dy01 C14 93.13(13) . . ?
N6 Dy01 C24 117.88(14) . . ?
N6 Dy01 C26 120.43(13) . . ?
N6 Dy01 C36 137.32(14) . . ?
N6 Dy01 C46 134.63(14) . . ?
N6 Dy01 C76 121.20(16) . . ?
N2 Dy01 C1 116.09(16) . . ?
N2 Dy01 C4 88.57(16) . . ?
N2 Dy01 C6 137.67(14) . . ?
N2 Dy01 C10 117.82(14) . . ?
N2 Dy01 C14 129.91(14) . . ?
N2 Dy01 C24 82.13(14) . . ?
N2 Dy01 C26 113.24(13) . . ?
N2 Dy01 C36 85.86(15) . . ?
N2 Dy01 C46 91.11(14) . . ?
N2 Dy01 C76 73.85(15) . . ?
C1 Dy01 C4 27.52(16) . . ?
C1 Dy01 C24 145.35(13) . . ?
C1 Dy01 C76 48.09(17) . . ?
C4 Dy01 C24 147.19(15) . . ?
C6 Dy01 C1 97.03(15) . . ?
C6 Dy01 C4 120.81(15) . . ?
C6 Dy01 C24 56.43(14) . . ?
C6 Dy01 C76 118.01(14) . . ?
C10 Dy01 C1 95.68(14) . . ?
C10 Dy01 C4 110.04(14) . . ?
C10 Dy01 C6 27.88(13) . . ?
C10 Dy01 C14 68.26(13) . . ?
C10 Dy01 C24 50.15(13) . . ?
C10 Dy01 C26 51.26(13) . . ?
C10 Dy01 C36 68.57(13) . . ?
C10 Dy01 C46 28.39(13) . . ?
C10 Dy01 C76 96.51(14) . . ?
C14 Dy01 C1 27.45(13) . . ?
C14 Dy01 C4 48.62(15) . . ?
C14 Dy01 C6 72.27(14) . . ?
C14 Dy01 C24 118.23(13) . . ?
C14 Dy01 C26 28.16(12) . . ?
C14 Dy01 C36 48.05(14) . . ?
C14 Dy01 C76 56.25(15) . . ?
C26 Dy01 C1 50.09(13) . . ?
C26 Dy01 C4 58.78(14) . . ?
C26 Dy01 C6 67.98(13) . . ?
C26 Dy01 C24 96.33(13) . . ?
C26 Dy01 C76 50.18(14) . . ?
C36 Dy01 C1 56.56(14) . . ?
C36 Dy01 C4 48.89(15) . . ?
C36 Dy01 C6 91.92(14) . . ?
C36 Dy01 C24 98.88(13) . . ?
C36 Dy01 C26 28.00(14) . . ?
C36 Dy01 C76 28.02(14) . . ?
C46 Dy01 C1 118.34(13) . . ?
C46 Dy01 C4 122.03(14) . . ?
C46 Dy01 C6 48.38(14) . . ?
C46 Dy01 C14 92.37(13) . . ?
C46 Dy01 C24 27.84(12) . . ?
C46 Dy01 C26 68.60(13) . . ?
C46 Dy01 C36 73.27(13) . . ?
C46 Dy01 C76 98.87(15) . . ?
C76 Dy01 C4 27.11(15) . . ?
C76 Dy01 C24 120.82(15) . . ?
C12 N1 C20 126.0(4) . . ?
C16 N1 C12 110.5(4) . . ?
C16 N1 C20 122.2(4) . . ?
C22 N4 C12 110.2(4) . . ?
C22 N4 C40 124.8(4) . . ?
C40 N4 C12 122.6(4) . . ?
C12 N6 Dy01 178.2(4) . . ?
C18 N3 C50 125.0(4) . . ?
C5 N3 C18 111.4(4) . . ?
C5 N3 C50 122.6(4) . . ?
C18 N2 Dy01 177.0(4) . . ?
Dy01 C1 H1 119.0 . . ?
C4 C1 Dy01 76.8(3) . . ?
C4 C1 H1 120.1 . . ?
C14 C1 Dy01 75.0(3) . . ?
C14 C1 H1 120.1 . . ?
C14 C1 C4 119.8(5) . . ?
Dy01 C4 H4 118.8 . . ?
C1 C4 Dy01 75.6(3) . . ?
C1 C4 H4 120.6 . . ?
C76 C4 Dy01 76.0(3) . . ?
C76 C4 C1 118.8(5) . . ?
C76 C4 H4 120.6 . . ?
C18 N5 C48 124.4(4) . . ?
C62 N5 C18 110.1(4) . . ?
C62 N5 C48 124.5(4) . . ?
Dy01 C6 H6 118.9 . . ?
C10 C6 Dy01 73.8(3) . . ?
C10 C6 H6 119.2 . . ?
C10 C6 C32 121.5(5) . . ?
C32 C6 Dy01 78.9(3) . . ?
C32 C6 H6 119.2 . . ?
C38 C8 C64 121.3(5) . . ?
C48 C8 C38 116.6(5) . . ?
C48 C8 C64 122.0(5) . . ?
C6 C10 Dy01 78.3(3) . . ?
C6 C10 C46 116.0(4) . . ?
C6 C10 B01Z 121.5(4) . . ?
C46 C10 Dy01 76.5(3) . . ?
C46 C10 B01Z 121.6(4) . . ?
B01Z C10 Dy01 105.4(3) . . ?
N1 C12 N4 102.3(4) . . ?
N6 C12 N1 129.3(4) . . ?
N6 C12 N4 128.3(4) . . ?
Dy01 C14 H14 119.0 . . ?
C1 C14 Dy01 77.6(3) . . ?
C1 C14 H14 117.9 . . ?
C1 C14 C26 124.2(5) . . ?
C26 C14 Dy01 76.3(2) . . ?
C26 C14 H14 117.9 . . ?
N1 C16 H16 125.8 . . ?
C22 C16 N1 108.5(4) . . ?
C22 C16 H16 125.8 . . ?
N3 C18 N5 101.5(4) . . ?
N2 C18 N3 130.0(4) . . ?
N2 C18 N5 128.5(4) . . ?
C30 C20 N1 119.4(5) . . ?
C66 C20 N1 118.1(5) . . ?
C66 C20 C30 122.5(5) . . ?
N4 C22 H22 125.8 . . ?
C16 C22 N4 108.5(4) . . ?
C16 C22 H22 125.8 . . ?
Dy01 C24 H24 120.5 . . ?
C42 C24 Dy01 77.6(3) . . ?
C42 C24 H24 120.6 . . ?
C42 C24 C46 118.8(5) . . ?
C46 C24 Dy01 72.4(3) . . ?
C46 C24 H24 120.6 . . ?
C14 C26 Dy01 75.6(2) . . ?
C14 C26 B01Z 122.1(4) . . ?
C36 C26 Dy01 76.0(3) . . ?
C36 C26 C14 114.0(4) . . ?
C36 C26 B01Z 122.3(4) . . ?
B01Z C26 Dy01 104.7(3) . . ?
C40 C28 C75 120.1(5) . . ?
C21 C28 C40 117.8(5) . . ?
C21 C28 C75 122.1(5) . . ?
C20 C30 C74 122.3(5) . . ?
C20 C30 C43 118.1(5) . . ?
C43 C30 C74 119.5(5) . . ?
Dy01 C32 H32 120.8 . . ?
C6 C32 Dy01 73.4(3) . . ?
C6 C32 H32 119.5 . . ?
C42 C32 Dy01 77.4(3) . . ?
C42 C32 C6 121.1(5) . . ?
C42 C32 H32 119.5 . . ?
C78 C34 C55 116.0(5) . . ?
C78 C34 B01Z 122.4(4) . . ?
C55 C34 B01Z 121.2(4) . . ?
Dy01 C36 H36 119.1 . . ?
C26 C36 Dy01 76.0(3) . . ?
C26 C36 H36 118.6 . . ?
C26 C36 C76 122.9(5) . . ?
C76 C36 Dy01 77.1(3) . . ?
C76 C36 H36 118.6 . . ?
C8 C38 H38 119.1 . . ?
C61 C38 C8 121.9(6) . . ?
C61 C38 H38 119.1 . . ?
C28 C40 N4 119.0(5) . . ?
C28 C40 C56 122.2(5) . . ?
C56 C40 N4 118.8(4) . . ?
Dy01 C42 H42 119.2 . . ?
C24 C42 Dy01 75.3(3) . . ?
C24 C42 H42 120.2 . . ?
C32 C42 Dy01 76.3(3) . . ?
C32 C42 C24 119.6(5) . . ?
C32 C42 H42 120.2 . . ?
C50 C44 C45 120.9(5) . . ?
C57 C44 C50 118.1(5) . . ?
C57 C44 C45 121.0(5) . . ?
Dy01 C46 H46 117.0 . . ?
C10 C46 Dy01 75.1(3) . . ?
C10 C46 C24 122.8(4) . . ?
C10 C46 H46 118.6 . . ?
C24 C46 Dy01 79.7(3) . . ?
C24 C46 H46 118.6 . . ?
C8 C48 N5 119.2(5) . . ?
C8 C48 C72 123.4(5) . . ?
C72 C48 N5 117.2(5) . . ?
C44 C50 N3 119.7(5) . . ?
C13 C50 N3 118.9(5) . . ?
C13 C50 C44 121.2(5) . . ?
C56 C52 H52 107.4 . . ?
C56 C52 C15 110.4(5) . . ?
C56 C52 C73 115.1(5) . . ?
C15 C52 H52 107.4 . . ?
C15 C52 C73 108.7(5) . . ?
C73 C52 H52 107.4 . . ?
C70 C54 C41 115.6(5) . . ?
C70 C54 B01Z 121.1(5) . . ?
C41 C54 B01Z 123.2(4) . . ?
C40 C56 C52 122.5(5) . . ?
C29 C56 C40 116.2(5) . . ?
C29 C56 C52 121.2(5) . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C64 C58 H58A 109.5 . . ?
C64 C58 H58B 109.5 . . ?
C64 C58 H58C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C64 C60 H60A 109.5 . . ?
C64 C60 H60B 109.5 . . ?
C64 C60 H60C 109.5 . . ?
N5 C62 H62 125.4 . . ?
C5 C62 N5 109.2(4) . . ?
C5 C62 H62 125.4 . . ?
C8 C64 C58 110.4(5) . . ?
C8 C64 C60 114.5(5) . . ?
C8 C64 H64 107.9 . . ?
C58 C64 C60 108.1(5) . . ?
C58 C64 H64 107.9 . . ?
C60 C64 H64 107.9 . . ?
C20 C66 C68 117.8(5) . . ?
C20 C66 C49 124.2(5) . . ?
C68 C66 C49 117.9(5) . . ?
C66 C68 H68 119.6 . . ?
C25 C68 C66 120.8(6) . . ?
C25 C68 H68 119.6 . . ?
C54 C70 H70 119.0 . . ?
C9 C70 C54 122.0(6) . . ?
C9 C70 H70 119.0 . . ?
C48 C72 C39 122.6(5) . . ?
C67 C72 C48 116.2(6) . . ?
C67 C72 C39 121.2(5) . . ?
C30 C74 H74 107.8 . . ?
C30 C74 C2 113.7(4) . . ?
C2 C74 H74 107.8 . . ?
C37 C74 C30 110.1(5) . . ?
C37 C74 H74 107.8 . . ?
C37 C74 C2 109.4(5) . . ?
Dy01 C76 H76 119.3 . . ?
C4 C76 Dy01 76.9(3) . . ?
C4 C76 C36 120.3(5) . . ?
C4 C76 H76 119.9 . . ?
C36 C76 Dy01 74.9(3) . . ?
C36 C76 H76 119.9 . . ?
C34 C78 H78 118.2 . . ?
C59 C78 C34 123.6(5) . . ?
C59 C78 H78 118.2 . . ?
C72 C39 H39 108.3 . . ?
C72 C39 C23 110.3(5) . . ?
C72 C39 C53 111.2(5) . . ?
C23 C39 H39 108.3 . . ?
C23 C39 C53 110.5(5) . . ?
C53 C39 H39 108.3 . . ?
N3 C5 H5 126.2 . . ?
C62 C5 N3 107.6(4) . . ?
C62 C5 H5 126.2 . . ?
C54 C41 H41 119.5 . . ?
C33 C41 C54 121.1(6) . . ?
C33 C41 H41 119.5 . . ?
C28 C21 H21 119.3 . . ?
C3 C21 C28 121.5(5) . . ?
C3 C21 H21 119.3 . . ?
C30 C43 H43 119.8 . . ?
C25 C43 C30 120.4(6) . . ?
C25 C43 H43 119.8 . . ?
C13 C11 H11 119.5 . . ?
C69 C11 H11 119.5 . . ?
C69 C11 C13 121.0(6) . . ?
C44 C45 H45 107.9 . . ?
C44 C45 C77 109.6(5) . . ?
C51 C45 C44 113.5(5) . . ?
C51 C45 H45 107.9 . . ?
C51 C45 C77 109.9(5) . . ?
C77 C45 H45 107.9 . . ?
C39 C23 H23A 109.5 . . ?
C39 C23 H23B 109.5 . . ?
C39 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C65 C47 H47A 109.5 . . ?
C65 C47 H47B 109.5 . . ?
C65 C47 H47C 109.5 . . ?
C21 C3 H3 120.2 . . ?
C21 C3 C29 119.6(5) . . ?
C29 C3 H3 120.2 . . ?
C66 C49 H49 107.6 . . ?
C66 C49 C27 110.5(5) . . ?
C66 C49 C31 114.0(5) . . ?
C27 C49 H49 107.6 . . ?
C31 C49 H49 107.6 . . ?
C31 C49 C27 109.3(5) . . ?
C68 C25 H25 119.8 . . ?
C43 C25 C68 120.4(5) . . ?
C43 C25 H25 119.8 . . ?
C45 C51 H51A 109.5 . . ?
C45 C51 H51B 109.5 . . ?
C45 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C13 C65 121.7(5) . . ?
C11 C13 C50 118.0(5) . . ?
C11 C13 C65 120.3(5) . . ?
C39 C53 H53A 109.5 . . ?
C39 C53 H53B 109.5 . . ?
C39 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C49 C27 H27A 109.5 . . ?
C49 C27 H27B 109.5 . . ?
C49 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C34 C55 H55 119.8 . . ?
C7 C55 C34 120.4(5) . . ?
C7 C55 H55 119.8 . . ?
C55 C7 H7 119.3 . . ?
C35 C7 C55 121.3(5) . . ?
C35 C7 H7 119.3 . . ?
C44 C57 H57 119.6 . . ?
C69 C57 C44 120.9(6) . . ?
C69 C57 H57 119.6 . . ?
C56 C29 H29 118.7 . . ?
C3 C29 C56 122.7(5) . . ?
C3 C29 H29 118.7 . . ?
C78 C59 H59 120.2 . . ?
C78 C59 C35 119.6(6) . . ?
C35 C59 H59 120.2 . . ?
C52 C15 H15A 109.5 . . ?
C52 C15 H15B 109.5 . . ?
C52 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C38 C61 H61 119.9 . . ?
C67 C61 C38 120.2(6) . . ?
C67 C61 H61 119.9 . . ?
C49 C31 H31A 109.5 . . ?
C49 C31 H31B 109.5 . . ?
C49 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C10 B01Z C54 111.5(4) . . ?
C26 B01Z C10 98.7(4) . . ?
C26 B01Z C34 114.5(4) . . ?
C26 B01Z C54 113.8(4) . . ?
C34 B01Z C10 112.4(4) . . ?
C34 B01Z C54 106.1(4) . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C65 C63 H63A 109.5 . . ?
C65 C63 H63B 109.5 . . ?
C65 C63 H63C 109.5 . . ?
C74 C2 H2A 109.5 . . ?
C74 C2 H2B 109.5 . . ?
C74 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C47 C65 H65 108.2 . . ?
C13 C65 C47 112.4(5) . . ?
C13 C65 C63 111.6(5) . . ?
C13 C65 H65 108.2 . . ?
C63 C65 C47 108.1(5) . . ?
C63 C65 H65 108.2 . . ?
C41 C33 H33 119.1 . . ?
C19 C33 C41 121.8(7) . . ?
C19 C33 H33 119.1 . . ?
C72 C67 H67 119.2 . . ?
C61 C67 C72 121.6(6) . . ?
C61 C67 H67 119.2 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C75 C17 H17A 109.5 . . ?
C75 C17 H17B 109.5 . . ?
C75 C17 H17C 109.5 . . ?
C11 C69 C57 120.9(6) . . ?
C11 C69 H69 119.6 . . ?
C57 C69 H69 119.6 . . ?
C7 C35 C59 119.0(6) . . ?
C7 C35 H35 120.5 . . ?
C59 C35 H35 120.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C75 C71 H71A 109.5 . . ?
C75 C71 H71B 109.5 . . ?
C75 C71 H71C 109.5 . . ?
C70 C9 H9 119.7 . . ?
C19 C9 C70 120.7(6) . . ?
C19 C9 H9 119.7 . . ?
C52 C73 H73A 109.5 . . ?
C52 C73 H73B 109.5 . . ?
C52 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C74 C37 H37A 109.5 . . ?
C74 C37 H37B 109.5 . . ?
C74 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C28 C75 C17 110.5(6) . . ?
C28 C75 C71 115.0(5) . . ?
C28 C75 H75 106.8 . . ?
C17 C75 H75 106.8 . . ?
C71 C75 C17 110.5(6) . . ?
C71 C75 H75 106.8 . . ?
C33 C19 C9 118.8(6) . . ?
C33 C19 H19 120.6 . . ?
C9 C19 H19 120.6 . . ?
C45 C77 H77A 109.5 . . ?
C45 C77 H77B 109.5 . . ?
C45 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 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
Dy01 C1 C4 C76 64.8(5) . . . . ?
Dy01 C1 C14 C26 -63.6(4) . . . . ?
Dy01 C4 C76 C36 63.5(4) . . . . ?
Dy01 C6 C10 C46 68.5(4) . . . . ?
Dy01 C6 C10 B01Z -101.0(4) . . . . ?
Dy01 C6 C32 C42 -63.5(5) . . . . ?
Dy01 C10 C46 C24 67.0(4) . . . . ?
Dy01 C10 B01Z C26 -0.7(4) . . . . ?
Dy01 C10 B01Z C34 -121.8(4) . . . . ?
Dy01 C10 B01Z C54 119.1(3) . . . . ?
Dy01 C14 C26 C36 -67.2(4) . . . . ?
Dy01 C14 C26 B01Z 98.5(4) . . . . ?
Dy01 C24 C42 C32 64.5(5) . . . . ?
Dy01 C24 C46 C10 -64.7(4) . . . . ?
Dy01 C26 C36 C76 -64.2(4) . . . . ?
Dy01 C26 B01Z C10 0.7(4) . . . . ?
Dy01 C26 B01Z C34 120.3(4) . . . . ?
Dy01 C26 B01Z C54 -117.4(3) . . . . ?
Dy01 C32 C42 C24 -64.0(4) . . . . ?
Dy01 C36 C76 C4 -64.6(5) . . . . ?
N1 C16 C22 N4 -0.7(6) . . . . ?
N1 C20 C30 C74 2.1(8) . . . . ?
N1 C20 C30 C43 178.6(5) . . . . ?
N1 C20 C66 C68 -179.0(5) . . . . ?
N1 C20 C66 C49 -1.4(8) . . . . ?
N4 C40 C56 C52 -0.9(7) . . . . ?
N4 C40 C56 C29 -179.6(4) . . . . ?
N3 C50 C13 C11 -175.4(5) . . . . ?
N3 C50 C13 C65 3.1(7) . . . . ?
C1 C4 C76 Dy01 -64.6(5) . . . . ?
C1 C4 C76 C36 -1.1(8) . . . . ?
C1 C14 C26 Dy01 64.2(4) . . . . ?
C1 C14 C26 C36 -2.9(6) . . . . ?
C1 C14 C26 B01Z 162.7(4) . . . . ?
C4 C1 C14 Dy01 64.9(4) . . . . ?
C4 C1 C14 C26 1.2(7) . . . . ?
N5 C48 C72 C39 2.9(7) . . . . ?
N5 C48 C72 C67 -176.4(5) . . . . ?
N5 C62 C5 N3 0.0(7) . . . . ?
C6 C10 C46 Dy01 -69.6(4) . . . . ?
C6 C10 C46 C24 -2.6(7) . . . . ?
C6 C10 B01Z C26 84.9(5) . . . . ?
C6 C10 B01Z C34 -36.3(6) . . . . ?
C6 C10 B01Z C54 -155.3(4) . . . . ?
C6 C32 C42 Dy01 61.6(5) . . . . ?
C6 C32 C42 C24 -2.4(8) . . . . ?
C8 C38 C61 C67 0.1(9) . . . . ?
C8 C48 C72 C39 177.8(5) . . . . ?
C8 C48 C72 C67 -1.6(8) . . . . ?
C10 C6 C32 Dy01 63.0(4) . . . . ?
C10 C6 C32 C42 -0.6(8) . . . . ?
C12 N1 C16 C22 -0.5(6) . . . . ?
C12 N1 C20 C30 71.8(7) . . . . ?
C12 N1 C20 C66 -110.3(6) . . . . ?
C12 N4 C22 C16 1.5(6) . . . . ?
C12 N4 C40 C28 89.4(6) . . . . ?
C12 N4 C40 C56 -92.7(5) . . . . ?
C14 C1 C4 Dy01 -63.9(4) . . . . ?
C14 C1 C4 C76 0.9(7) . . . . ?
C14 C26 C36 Dy01 66.9(3) . . . . ?
C14 C26 C36 C76 2.7(7) . . . . ?
C14 C26 B01Z C10 -81.3(5) . . . . ?
C14 C26 B01Z C34 38.3(6) . . . . ?
C14 C26 B01Z C54 160.6(4) . . . . ?
C16 N1 C12 N4 1.3(5) . . . . ?
C16 N1 C12 N6 -176.3(5) . . . . ?
C16 N1 C20 C30 -93.9(6) . . . . ?
C16 N1 C20 C66 84.0(7) . . . . ?
C18 N3 C50 C44 87.3(6) . . . . ?
C18 N3 C50 C13 -98.3(6) . . . . ?
C18 N3 C5 C62 2.7(6) . . . . ?
C18 N5 C48 C8 72.0(6) . . . . ?
C18 N5 C48 C72 -112.9(5) . . . . ?
C18 N5 C62 C5 -2.7(6) . . . . ?
C20 N1 C12 N4 -165.8(5) . . . . ?
C20 N1 C12 N6 16.6(8) . . . . ?
C20 N1 C16 C22 167.2(5) . . . . ?
C20 C30 C74 C2 -152.6(5) . . . . ?
C20 C30 C74 C37 84.2(6) . . . . ?
C20 C30 C43 C25 0.3(9) . . . . ?
C20 C66 C68 C25 0.4(9) . . . . ?
C20 C66 C49 C27 -98.7(7) . . . . ?
C20 C66 C49 C31 137.7(6) . . . . ?
C22 N4 C12 N1 -1.7(5) . . . . ?
C22 N4 C12 N6 176.0(5) . . . . ?
C22 N4 C40 C28 -110.0(5) . . . . ?
C22 N4 C40 C56 67.9(6) . . . . ?
C26 C36 C76 Dy01 63.7(4) . . . . ?
C26 C36 C76 C4 -0.8(8) . . . . ?
C28 C40 C56 C52 176.9(5) . . . . ?
C28 C40 C56 C29 -1.8(7) . . . . ?
C28 C21 C3 C29 0.9(8) . . . . ?
C30 C20 C66 C68 -1.2(8) . . . . ?
C30 C20 C66 C49 176.5(5) . . . . ?
C30 C43 C25 C68 -1.1(11) . . . . ?
C32 C6 C10 Dy01 -65.5(4) . . . . ?
C32 C6 C10 C46 3.0(7) . . . . ?
C32 C6 C10 B01Z -166.6(4) . . . . ?
C34 C78 C59 C35 2.9(11) . . . . ?
C34 C55 C7 C35 -1.2(10) . . . . ?
C36 C26 B01Z C10 83.2(5) . . . . ?
C36 C26 B01Z C34 -157.2(4) . . . . ?
C36 C26 B01Z C54 -35.0(6) . . . . ?
C38 C8 C48 N5 178.1(5) . . . . ?
C38 C8 C48 C72 3.3(8) . . . . ?
C38 C8 C64 C58 -98.7(6) . . . . ?
C38 C8 C64 C60 23.6(7) . . . . ?
C38 C61 C67 C72 1.8(9) . . . . ?
C40 N4 C12 N1 161.4(4) . . . . ?
C40 N4 C12 N6 -20.9(8) . . . . ?
C40 N4 C22 C16 -161.2(5) . . . . ?
C40 C28 C21 C3 -0.8(8) . . . . ?
C40 C28 C75 C17 89.7(6) . . . . ?
C40 C28 C75 C71 -144.5(5) . . . . ?
C40 C56 C29 C3 2.0(8) . . . . ?
C42 C24 C46 Dy01 64.5(4) . . . . ?
C42 C24 C46 C10 -0.3(7) . . . . ?
C44 C50 C13 C11 -1.0(7) . . . . ?
C44 C50 C13 C65 177.4(5) . . . . ?
C44 C57 C69 C11 1.9(9) . . . . ?
C46 C10 B01Z C26 -84.1(5) . . . . ?
C46 C10 B01Z C34 154.8(4) . . . . ?
C46 C10 B01Z C54 35.7(6) . . . . ?
C46 C24 C42 Dy01 -61.7(4) . . . . ?
C46 C24 C42 C32 2.8(8) . . . . ?
C48 N5 C18 N3 -165.2(4) . . . . ?
C48 N5 C18 N2 17.5(8) . . . . ?
C48 N5 C62 C5 166.5(5) . . . . ?
C48 C8 C38 C61 -2.5(8) . . . . ?
C48 C8 C64 C58 77.7(6) . . . . ?
C48 C8 C64 C60 -160.0(5) . . . . ?
C48 C72 C39 C23 133.6(5) . . . . ?
C48 C72 C39 C53 -103.5(6) . . . . ?
C48 C72 C67 C61 -1.0(8) . . . . ?
C50 N3 C18 N2 -17.6(8) . . . . ?
C50 N3 C18 N5 165.1(4) . . . . ?
C50 N3 C5 C62 -166.8(5) . . . . ?
C50 C44 C45 C51 -139.6(5) . . . . ?
C50 C44 C45 C77 97.0(6) . . . . ?
C50 C44 C57 C69 -1.4(8) . . . . ?
C50 C13 C65 C47 138.0(5) . . . . ?
C50 C13 C65 C63 -100.4(6) . . . . ?
C52 C56 C29 C3 -176.8(5) . . . . ?
C54 C70 C9 C19 2.3(12) . . . . ?
C54 C41 C33 C19 -1.2(12) . . . . ?
C62 N5 C18 N3 4.0(5) . . . . ?
C62 N5 C18 N2 -173.3(5) . . . . ?
C62 N5 C48 C8 -95.7(6) . . . . ?
C62 N5 C48 C72 79.4(6) . . . . ?
C64 C8 C38 C61 174.1(5) . . . . ?
C64 C8 C48 N5 1.5(7) . . . . ?
C64 C8 C48 C72 -173.3(5) . . . . ?
C66 C20 C30 C74 -175.7(5) . . . . ?
C66 C20 C30 C43 0.8(8) . . . . ?
C66 C68 C25 C43 0.7(11) . . . . ?
C68 C66 C49 C27 78.9(7) . . . . ?
C68 C66 C49 C31 -44.7(8) . . . . ?
C70 C54 C41 C33 0.8(9) . . . . ?
C70 C54 B01Z C10 38.6(7) . . . . ?
C70 C54 B01Z C26 149.0(5) . . . . ?
C70 C54 B01Z C34 -84.2(6) . . . . ?
C70 C9 C19 C33 -2.5(13) . . . . ?
C74 C30 C43 C25 176.9(6) . . . . ?
C78 C34 C55 C7 0.8(8) . . . . ?
C78 C34 B01Z C10 -39.0(7) . . . . ?
C78 C34 B01Z C26 -150.6(5) . . . . ?
C78 C34 B01Z C54 83.1(6) . . . . ?
C78 C59 C35 C7 -3.1(12) . . . . ?
C39 C72 C67 C61 179.6(5) . . . . ?
C5 N3 C18 N2 173.2(5) . . . . ?
C5 N3 C18 N5 -4.1(5) . . . . ?
C5 N3 C50 C44 -104.7(6) . . . . ?
C5 N3 C50 C13 69.7(7) . . . . ?
C41 C54 C70 C9 -1.4(9) . . . . ?
C41 C54 B01Z C10 -143.6(5) . . . . ?
C41 C54 B01Z C26 -33.1(7) . . . . ?
C41 C54 B01Z C34 93.7(6) . . . . ?
C41 C33 C19 C9 1.9(13) . . . . ?
C21 C28 C40 N4 179.1(4) . . . . ?
C21 C28 C40 C56 1.3(7) . . . . ?
C21 C28 C75 C17 -87.3(6) . . . . ?
C21 C28 C75 C71 38.6(7) . . . . ?
C21 C3 C29 C56 -1.6(8) . . . . ?
C43 C30 C74 C2 31.0(8) . . . . ?
C43 C30 C74 C37 -92.2(6) . . . . ?
C11 C13 C65 C47 -43.5(7) . . . . ?
C11 C13 C65 C63 78.1(6) . . . . ?
C45 C44 C50 N3 -3.1(7) . . . . ?
C45 C44 C50 C13 -177.5(5) . . . . ?
C45 C44 C57 C69 177.1(6) . . . . ?
C49 C66 C68 C25 -177.4(6) . . . . ?
C13 C11 C69 C57 -1.8(9) . . . . ?
C55 C34 C78 C59 -1.7(9) . . . . ?
C55 C34 B01Z C10 148.1(5) . . . . ?
C55 C34 B01Z C26 36.6(7) . . . . ?
C55 C34 B01Z C54 -89.8(6) . . . . ?
C55 C7 C35 C59 2.4(12) . . . . ?
C57 C44 C50 N3 175.4(5) . . . . ?
C57 C44 C50 C13 1.1(8) . . . . ?
C57 C44 C45 C51 41.9(8) . . . . ?
C57 C44 C45 C77 -81.4(7) . . . . ?
C15 C52 C56 C40 -102.8(6) . . . . ?
C15 C52 C56 C29 75.9(7) . . . . ?
B01Z C10 C46 Dy01 100.0(4) . . . . ?
B01Z C10 C46 C24 167.0(4) . . . . ?
B01Z C26 C36 Dy01 -98.7(4) . . . . ?
B01Z C26 C36 C76 -162.9(4) . . . . ?
B01Z C34 C78 C59 -174.9(6) . . . . ?
B01Z C34 C55 C7 174.1(5) . . . . ?
B01Z C54 C70 C9 176.6(6) . . . . ?
B01Z C54 C41 C33 -177.1(6) . . . . ?
C67 C72 C39 C23 -47.0(7) . . . . ?
C67 C72 C39 C53 75.9(7) . . . . ?
C69 C11 C13 C50 1.4(8) . . . . ?
C69 C11 C13 C65 -177.1(5) . . . . ?
C73 C52 C56 C40 133.7(6) . . . . ?
C73 C52 C56 C29 -47.7(7) . . . . ?
C75 C28 C40 N4 2.0(7) . . . . ?
C75 C28 C40 C56 -175.8(4) . . . . ?
C75 C28 C21 C3 176.3(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.368 1055.4 43.9 ?
2 0.000 0.500 -0.438 1055.4 43.9 ?
3 0.112 0.097 0.525 11.4 0.0 ?
4 0.112 0.597 0.025 11.4 0.0 ?
5 0.111 0.117 0.256 8.5 0.0 ?
6 0.111 0.618 0.756 8.5 0.0 ?
7 0.138 0.347 0.775 11.4 0.0 ?
8 0.138 0.847 0.275 11.4 0.0 ?
9 0.139 0.368 0.506 8.5 0.0 ?
10 0.139 0.867 0.006 8.5 0.0 ?
11 0.250 0.250 -0.291 1055.4 43.9 ?
12 0.250 0.750 -0.791 1055.4 43.9 ?
13 0.362 0.153 0.775 11.4 0.0 ?
14 0.362 0.653 0.275 11.4 0.0 ?
15 0.361 0.132 0.506 8.5 0.0 ?
16 0.361 0.633 0.006 8.5 0.0 ?
17 0.388 0.403 0.525 11.4 0.0 ?
18 0.388 0.903 0.025 11.4 0.0 ?
19 0.389 0.383 0.256 8.5 0.0 ?
20 0.389 0.882 0.756 8.5 0.0 ?
21 0.500 0.000 -0.587 1055.4 43.9 ?
22 0.500 0.500 -0.087 1055.4 43.9 ?
23 0.612 0.097 0.025 11.4 0.0 ?
24 0.612 0.597 0.525 11.4 0.0 ?
25 0.611 0.117 0.756 8.5 0.0 ?
26 0.611 0.618 0.256 8.5 0.0 ?
27 0.638 0.347 0.275 11.4 0.0 ?
28 0.638 0.847 0.775 11.4 0.0 ?
29 0.639 0.368 0.006 8.5 0.0 ?
30 0.639 0.867 0.506 8.5 0.0 ?
31 0.750 0.250 -0.791 1055.4 43.9 ?
32 0.750 0.750 -0.291 1055.4 43.9 ?
33 0.862 0.153 0.275 11.4 0.0 ?
34 0.862 0.653 0.775 11.4 0.0 ?
35 0.861 0.133 0.006 8.5 0.0 ?
36 0.861 0.633 0.506 8.5 0.0 ?
37 0.888 0.403 0.025 11.4 0.0 ?
38 0.888 0.903 0.525 11.4 0.0 ?
39 0.889 0.383 0.756 8.5 0.0 ?
40 0.889 0.882 0.256 8.5 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.501
_oxdiff_exptl_absorpt_empirical_full_min 0.672
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.6178 100715 84647 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.3822 103404 84647 nmt -0.4907 -1.5144 -0.0310 0.4926 -0.4848 0.0127 -0.0009
-0.0003 1.0012

_twin_special_details            
;
Component 2 rotated by 119.1551° 
 around [-0.01 0.00 1.00] (reciprocal) or [-0.00 0.00 1.00] (direct)
;
