# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1862109'
_audit_update_record             
;
2018-08-15 deposited with the CCDC.
2019-01-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C182 H64 Cl6 Dy N12 O4'
_chemical_formula_weight         2857.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'

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

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

_cell_length_a                   20.0850(7)
_cell_length_b                   23.243(6)
_cell_length_c                   15.2100(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7100.6(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    150
_cell_measurement_reflns_used    7155
_cell_measurement_theta_min      2.9446
_cell_measurement_theta_max      27.8427

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_F_000             2880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.703
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25196
_diffrn_reflns_av_unetI/netI     0.0896
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.997
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             12438
_reflns_number_gt                9833
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.826
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.998

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3443 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.003(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         12438
_refine_ls_number_parameters     937
_refine_ls_number_restraints     752
_refine_ls_R_factor_all          0.1200
_refine_ls_R_factor_gt           0.0979
_refine_ls_wR_factor_ref         0.2796
_refine_ls_wR_factor_gt          0.2609
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1516(7) -0.0123(6) 0.2530(9) 0.030(4) Uani 1 1 d . U . . .
C2 C 0.2099(7) 0.0188(6) 0.2249(10) 0.033(3) Uani 1 1 d . U . . .
H2 H 0.2515 0.0035 0.2117 0.039 Uiso 1 1 calc R U . . .
C3 C 0.1916(8) 0.0752(7) 0.2217(10) 0.030(3) Uani 1 1 d . U . . .
H3 H 0.2181 0.1059 0.2041 0.037 Uiso 1 1 calc R U . . .
C4 C 0.1242(7) 0.0784(7) 0.2504(10) 0.024(3) Uani 1 1 d . U . . .
C5 C 0.0851(8) 0.1290(6) 0.2522(10) 0.023(3) Uani 1 1 d . U . . .
C6 C 0.0146(7) 0.1321(6) 0.2593(9) 0.029(4) Uani 1 1 d . U . . .
C7 C -0.0231(7) 0.1838(7) 0.2608(11) 0.035(4) Uani 1 1 d . U . . .
H7 H -0.0062 0.2210 0.2617 0.042 Uiso 1 1 calc R U . . .
C8 C -0.0887(8) 0.1685(7) 0.2607(11) 0.037(4) Uani 1 1 d . U . . .
H8 H -0.1250 0.1933 0.2611 0.044 Uiso 1 1 calc R U . . .
C9 C -0.0912(8) 0.1076(7) 0.2598(11) 0.029(4) Uani 1 1 d . U . . .
C10 C 0.1500(9) -0.0744(7) 0.2530(11) 0.030(4) Uani 1 1 d . U . . .
C11 C 0.1210(8) 0.1834(7) 0.2352(11) 0.037(4) Uani 1 1 d . U . . .
C12 C 0.1750(8) 0.2005(7) 0.2833(12) 0.039(4) Uani 1 1 d . U . . .
H12 H 0.1898 0.1764 0.3280 0.046 Uiso 1 1 calc R U . . .
C13 C 0.2089(11) 0.2517(10) 0.2694(15) 0.066(6) Uani 1 1 d . U . . .
H13 H 0.2433 0.2634 0.3062 0.080 Uiso 1 1 calc R U . . .
C14 C 0.1878(12) 0.2866(9) 0.1936(17) 0.071(6) Uani 1 1 d . U . . .
C15 C 0.1333(11) 0.2707(10) 0.1506(17) 0.068(6) Uani 1 1 d . U . . .
H15 H 0.1155 0.2954 0.1087 0.082 Uiso 1 1 calc R U . . .
C16 C 0.1022(9) 0.2187(7) 0.1657(12) 0.044(4) Uani 1 1 d . U . . .
H16 H 0.0679 0.2071 0.1287 0.053 Uiso 1 1 calc R U . . .
C17 C 0.2122(8) -0.1057(7) 0.2380(10) 0.033(3) Uani 1 1 d . U . . .
C18 C 0.2207(10) -0.1370(8) 0.1618(13) 0.052(5) Uani 1 1 d . U . . .
H18 H 0.1851 -0.1388 0.1228 0.063 Uiso 1 1 calc R U . . .
C19 C 0.2780(13) -0.1659(12) 0.1392(18) 0.085(7) Uani 1 1 d . U . . .
H19 H 0.2847 -0.1821 0.0840 0.101 Uiso 1 1 calc R U . . .
C20 C 0.3287(10) -0.1689(9) 0.2113(17) 0.065(6) Uani 1 1 d . U . . .
C21 C 0.3190(10) -0.1434(9) 0.2828(15) 0.057(5) Uani 1 1 d . U . . .
H21 H 0.3507 -0.1461 0.3271 0.068 Uiso 1 1 calc R U . . .
C22 C 0.2610(10) -0.1107(9) 0.2975(14) 0.056(5) Uani 1 1 d . U . . .
H22 H 0.2564 -0.0917 0.3509 0.068 Uiso 1 1 calc R U . . .
C23 C -0.0072(10) 0.1276(5) 0.4601(8) 0.028(3) Uani 1 1 d . U . . .
C24 C 0.0314(7) 0.1790(6) 0.4794(9) 0.026(3) Uani 1 1 d . U . . .
C25 C 0.0144(9) 0.2360(7) 0.4915(11) 0.045(4) Uani 1 1 d . U . . .
H25 H -0.0294 0.2485 0.4860 0.054 Uiso 1 1 calc R U . . .
C26 C 0.0655(9) 0.2737(7) 0.5124(14) 0.051(5) Uani 1 1 d . U . . .
H26 H 0.0553 0.3122 0.5221 0.062 Uiso 1 1 calc R U . . .
C27 C 0.1326(10) 0.2558(9) 0.5193(14) 0.056(5) Uani 1 1 d . U . . .
H27 H 0.1663 0.2818 0.5323 0.067 Uiso 1 1 calc R U . . .
C28 C 0.1466(8) 0.1972(7) 0.5059(11) 0.038(4) Uani 1 1 d . U . . .
C29 C 0.0970(8) 0.1600(6) 0.4836(9) 0.026(3) Uani 1 1 d . U . . .
C30 C 0.0961(8) 0.0976(7) 0.4631(10) 0.025(4) Uani 1 1 d . U . . .
C31 C 0.1476(6) 0.0073(7) 0.4679(8) 0.024(3) Uani 1 1 d . U . . .
C32 C 0.2046(7) -0.0263(6) 0.5008(9) 0.026(3) Uani 1 1 d . U . . .
C33 C 0.2664(8) -0.0142(7) 0.5312(10) 0.037(4) Uani 1 1 d . U . . .
C34 C 0.3048(9) -0.0609(8) 0.5688(14) 0.048(5) Uani 1 1 d . U . . .
H34 H 0.3458 -0.0535 0.5947 0.058 Uiso 1 1 calc R U . . .
C35 C 0.2809(8) -0.1156(7) 0.5663(12) 0.041(4) Uani 1 1 d . U . . .
H35 H 0.3079 -0.1451 0.5870 0.049 Uiso 1 1 calc R U . . .
C36 C 0.2185(7) -0.1295(7) 0.5346(10) 0.036(4) Uani 1 1 d . U . . .
H36 H 0.2021 -0.1669 0.5356 0.043 Uiso 1 1 calc R U . . .
C37 C 0.1827(8) -0.0848(6) 0.5018(10) 0.031(3) Uani 1 1 d . U . . .
C38 C 0.1132(8) -0.0821(7) 0.4691(10) 0.026(4) Uani 1 1 d . U . . .
C39 C 0.2535(8) 0.1789(6) 0.5771(10) 0.035(4) Uani 1 1 d . U . . .
C40 C 0.2307(10) 0.1988(7) 0.6611(11) 0.046(4) Uani 1 1 d . U . . .
H40 H 0.1873 0.2114 0.6706 0.055 Uiso 1 1 calc R U . . .
C41 C 0.2783(12) 0.1978(9) 0.7271(15) 0.064(5) Uani 1 1 d . U . . .
H41 H 0.2665 0.2126 0.7817 0.077 Uiso 1 1 calc R U . . .
C42 C 0.3417(10) 0.1766(8) 0.7176(11) 0.046(4) Uani 1 1 d . U . . .
C43 C 0.3880(12) 0.1796(10) 0.7882(15) 0.068(6) Uani 1 1 d . U . . .
H43 H 0.3754 0.1934 0.8432 0.082 Uiso 1 1 calc R U . . .
C44 C 0.4561(12) 0.1604(10) 0.7715(14) 0.067(6) Uani 1 1 d . U . . .
H44 H 0.4880 0.1636 0.8154 0.080 Uiso 1 1 calc R U . . .
C45 C 0.4726(11) 0.1385(10) 0.6941(16) 0.070(6) Uani 1 1 d . U . . .
H45 H 0.5155 0.1243 0.6860 0.083 Uiso 1 1 calc R U . . .
C46 C 0.4262(9) 0.1362(8) 0.6223(13) 0.052(5) Uani 1 1 d . U . . .
H46 H 0.4393 0.1211 0.5684 0.062 Uiso 1 1 calc R U . . .
C47 C 0.3610(8) 0.1565(7) 0.6336(12) 0.045(4) Uani 1 1 d . U . . .
C48 C 0.3138(8) 0.1542(6) 0.5622(11) 0.037(4) Uani 1 1 d . U . . .
C49 C 0.3294(7) 0.1280(6) 0.4802(10) 0.029(3) Uani 1 1 d . U . . .
C50 C 0.3162(7) 0.0689(6) 0.4676(10) 0.030(3) Uani 1 1 d . U . . .
C51 C 0.3309(7) 0.0417(7) 0.3862(10) 0.034(3) Uani 1 1 d . U . . .
H51 H 0.3228 0.0025 0.3794 0.040 Uiso 1 1 calc R U . . .
C52 C 0.3552(8) 0.0709(8) 0.3218(12) 0.044(4) Uani 1 1 d . U . . .
H52 H 0.3659 0.0517 0.2700 0.052 Uiso 1 1 calc R U . . .
C53 C 0.3665(8) 0.1315(7) 0.3264(11) 0.038(4) Uani 1 1 d . U . . .
C54 C 0.3929(9) 0.1653(9) 0.2567(13) 0.051(5) Uani 1 1 d . U . . .
H54 H 0.4020 0.1477 0.2031 0.061 Uiso 1 1 calc R U . . .
C55 C 0.4045(10) 0.2201(9) 0.2657(14) 0.054(5) Uani 1 1 d . U . . .
H55 H 0.4224 0.2406 0.2188 0.065 Uiso 1 1 calc R U . . .
C56 C 0.3907(9) 0.2487(8) 0.3444(13) 0.052(5) Uani 1 1 d . U . . .
H56 H 0.3986 0.2880 0.3492 0.063 Uiso 1 1 calc R U . . .
C57 C 0.3658(8) 0.2190(7) 0.4140(12) 0.039(4) Uani 1 1 d . U . . .
H57 H 0.3566 0.2382 0.4663 0.046 Uiso 1 1 calc R U . . .
C58 C 0.3537(7) 0.1594(7) 0.4076(11) 0.035(4) Uani 1 1 d . U . . .
C59 C 0.8856(9) 0.1008(9) 0.7785(13) 0.084(7) Uani 1 1 d D U . . .
C60 C 0.9214(11) 0.0899(9) 0.6995(13) 0.112(10) Uani 1 1 d D U . . .
C61 C 0.9890(8) 0.1073(12) 0.6957(14) 0.142(12) Uani 1 1 d D U . . .
C62 C 1.0165(8) 0.1409(9) 0.7655(14) 0.097(9) Uani 1 1 d D U . . .
C63 C 0.9820(9) 0.1498(10) 0.8452(11) 0.100(9) Uani 1 1 d D U . . .
C64 C 0.9139(9) 0.1316(10) 0.8495(11) 0.088(8) Uani 1 1 d D U . . .
C65 C 1.0130(9) 0.1409(10) 0.9301(14) 0.111(9) Uani 1 1 d D U . . .
C66 C 0.9616(9) 0.1202(9) 0.9868(12) 0.124(11) Uani 1 1 d D U . . .
C67 C 0.9007(9) 0.1123(9) 0.9373(12) 0.096(8) Uani 1 1 d D U . . .
C68 C 0.8435(13) 0.0508(11) 0.7965(17) 0.104(9) Uani 1 1 d D U . . .
C69 C 0.8547(12) 0.0101(10) 0.7262(13) 0.132(11) Uani 1 1 d D U . . .
C70 C 0.9072(10) 0.0316(9) 0.6724(12) 0.095(8) Uani 1 1 d D U . . .
C71 C 1.0404(10) 0.0701(8) 0.6618(9) 0.072(6) Uani 1 1 d D U . . .
C72 C 1.0991(9) 0.0785(10) 0.7158(10) 0.101(9) Uani 1 1 d D U . . .
C73 C 1.0848(9) 0.1247(8) 0.7765(14) 0.073(7) Uani 1 1 d D U . . .
C74 C 1.1164(11) 0.1125(8) 0.8607(12) 0.077(7) Uani 1 1 d D U . . .
C75 C 1.0802(13) 0.1195(11) 0.939(2) 0.117(11) Uani 1 1 d D U . . .
C76 C 0.8583(11) 0.0682(12) 0.9493(16) 0.095(8) Uani 1 1 d D U . . .
C77 C 0.8324(14) 0.0433(14) 0.877(2) 0.093(8) Uani 1 1 d . U . . .
C78 C 1.0938(9) 0.0842(9) 1.0105(12) 0.080(7) Uani 1 1 d D U . . .
C79 C 1.0414(12) 0.0662(11) 1.0670(15) 0.097(9) Uani 1 1 d D U . . .
C80 C 0.9636(14) -0.0106(11) 1.0898(13) 0.080(7) Uani 1 1 d . U . . .
C81 C 1.1540(12) 0.0469(11) 0.7542(13) 0.144(14) Uani 1 1 d D U . . .
C82 C 1.1592(11) 0.0642(10) 0.8468(13) 0.100(9) Uani 1 1 d D U . . .
C83 C 0.8723(13) 0.0257(12) 1.0138(19) 0.165(18) Uani 1 1 d D U . . .
C84 C 0.9598(12) -0.0023(13) 0.6377(12) 0.121(10) Uani 1 1 d D U . . .
C85 C 0.9764(10) 0.0783(10) 1.0512(13) 0.115(11) Uani 1 1 d D U . . .
C86 C 0.9306(12) 0.0312(10) 1.0650(16) 0.106(9) Uani 1 1 d D U . . .
C87 C 1.138(2) 0.0368(15) 1.0020(19) 0.164(18) Uani 1 1 d D U . . .
C88 C 1.1701(19) 0.0270(13) 0.9199(18) 0.160(17) Uani 1 1 d D U . . .
N1 N -0.0271(6) 0.0842(5) 0.2666(8) 0.029(3) Uani 1 1 d . U . . .
N2 N 0.1000(5) 0.0239(5) 0.2688(7) 0.020(2) Uani 1 1 d . U . . .
N3 N 0.0949(5) -0.0268(5) 0.4457(8) 0.026(2) Uani 1 1 d . U . . .
N4 N 0.1504(7) 0.0649(5) 0.4724(8) 0.029(3) Uani 1 1 d . U . . .
N5 N 0.0309(5) 0.0811(4) 0.4494(7) 0.019(2) Uani 1 1 d . U . . .
N6 N -0.0746(6) 0.1296(5) 0.4691(8) 0.025(3) Uani 1 1 d . U . . .
O1 O 0.2124(5) 0.1783(5) 0.5033(8) 0.039(3) Uani 1 1 d . U . . .
O2 O 0.2926(5) 0.0400(5) 0.5398(7) 0.033(2) Uani 1 1 d . U . . .
Cl2 Cl 0.4004(3) -0.2094(3) 0.1870(6) 0.100(3) Uani 1 1 d . U . . .
Cl1 Cl 0.2287(5) 0.3493(3) 0.1783(8) 0.133(3) Uani 1 1 d . U . . .
Dy1 Dy 0.0000 0.0000 0.35253(5) 0.0229(3) Uani 1 2 d S TU P . .
Cl3 Cl 0.4680(9) 0.9312(10) 0.4224(17) 0.129(6) Uani 0.59(3) 1 d D U P A 1
C97 C 0.4870(3) 0.9720(3) 0.3318(16) 0.062(7) Uani 0.59(3) 1 d D U P A 1
C98 C 0.4749(7) 0.9460(8) 0.2497(16) 0.059(7) Uani 0.59(3) 1 d D U P A 1
H98 H 0.4576 0.9089 0.2491 0.071 Uiso 0.59(3) 1 calc R U P A 1
C99 C 0.4871(4) 0.9722(3) 0.1700(18) 0.19(3) Uani 0.59(3) 1 d D U P A 1
H99 H 0.4782 0.9533 0.1175 0.229 Uiso 0.59(3) 1 calc R U P A 1
Cl4 Cl 0.4763(12) 0.9497(15) 0.472(2) 0.129(6) Uani 0.41(3) 1 d D U P A 2
C94 C 0.4870(6) 0.9723(3) 0.368(2) 0.062(7) Uani 0.41(3) 1 d D U P A 2
C95 C 0.4735(13) 0.9436(9) 0.290(2) 0.059(7) Uani 0.41(3) 1 d D U P A 2
H95 H 0.4561 0.9065 0.2905 0.071 Uiso 0.41(3) 1 calc R U P A 2
C96 C 0.4869(7) 0.9722(4) 0.211(2) 0.19(3) Uani 0.41(3) 1 d D U P A 2
H96 H 0.4784 0.9539 0.1582 0.229 Uiso 0.41(3) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.356(17) . ?
C1 C2 1.44(2) . ?
C1 C10 1.44(2) . ?
C2 C3 1.36(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.42(2) . ?
C3 H3 0.9300 . ?
C4 N2 1.384(18) . ?
C4 C5 1.42(2) . ?
C5 C6 1.42(2) . ?
C5 C11 1.48(2) . ?
C6 N1 1.398(18) . ?
C6 C7 1.42(2) . ?
C7 C8 1.37(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.42(2) . ?
C8 H8 0.9300 . ?
C9 N1 1.40(2) . ?
C9 C10 1.42(2) 2 ?
C10 C9 1.42(2) 2 ?
C10 C17 1.46(2) . ?
C11 C12 1.37(2) . ?
C11 C16 1.39(2) . ?
C12 C13 1.39(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.47(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.33(3) . ?
C14 Cl1 1.69(2) . ?
C15 C16 1.38(3) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C22 1.34(3) . ?
C17 C18 1.38(2) . ?
C18 C19 1.38(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.50(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.25(3) . ?
C20 Cl2 1.76(2) . ?
C21 C22 1.41(3) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 N5 1.334(18) . ?
C23 N6 1.36(2) . ?
C23 C24 1.45(2) . ?
C24 C25 1.38(2) . ?
C24 C29 1.39(2) . ?
C25 C26 1.39(2) . ?
C25 H25 0.9300 . ?
C26 C27 1.41(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.40(2) . ?
C27 H27 0.9300 . ?
C28 C29 1.36(2) . ?
C28 O1 1.394(19) . ?
C29 C30 1.48(2) . ?
C30 N4 1.34(2) . ?
C30 N5 1.381(19) . ?
C31 N4 1.34(2) . ?
C31 N3 1.364(18) . ?
C31 C32 1.472(19) . ?
C32 C33 1.35(2) . ?
C32 C37 1.43(2) . ?
C33 O2 1.372(19) . ?
C33 C34 1.45(2) . ?
C34 C35 1.36(2) . ?
C34 H34 0.9300 . ?
C35 C36 1.38(2) . ?
C35 H35 0.9300 . ?
C36 C37 1.36(2) . ?
C36 H36 0.9300 . ?
C37 C38 1.48(2) . ?
C38 N6 1.35(2) 2 ?
C38 N3 1.384(19) . ?
C39 C48 1.36(2) . ?
C39 O1 1.394(19) . ?
C39 C40 1.43(2) . ?
C40 C41 1.39(3) . ?
C40 H40 0.9300 . ?
C41 C42 1.37(3) . ?
C41 H41 0.9300 . ?
C42 C47 1.41(2) . ?
C42 C43 1.42(3) . ?
C43 C44 1.46(3) . ?
C43 H43 0.9300 . ?
C44 C45 1.32(3) . ?
C44 H44 0.9300 . ?
C45 C46 1.44(3) . ?
C45 H45 0.9300 . ?
C46 C47 1.40(3) . ?
C46 H46 0.9300 . ?
C47 C48 1.44(2) . ?
C48 C49 1.42(2) . ?
C49 C58 1.41(2) . ?
C49 C50 1.41(2) . ?
C50 O2 1.372(18) . ?
C50 C51 1.42(2) . ?
C51 C52 1.29(2) . ?
C51 H51 0.9300 . ?
C52 C53 1.43(2) . ?
C52 H52 0.9300 . ?
C53 C58 1.42(2) . ?
C53 C54 1.42(2) . ?
C54 C55 1.30(3) . ?
C54 H54 0.9300 . ?
C55 C56 1.40(3) . ?
C55 H55 0.9300 . ?
C56 C57 1.36(2) . ?
C56 H56 0.9300 . ?
C57 C58 1.41(2) . ?
C57 H57 0.9300 . ?
C59 C64 1.415(12) . ?
C59 C60 1.423(12) . ?
C59 C68 1.461(13) . ?
C60 C61 1.418(13) . ?
C60 C70 1.446(13) . ?
C61 C62 1.429(12) . ?
C61 C71 1.443(13) . ?
C62 C63 1.411(12) . ?
C62 C73 1.433(12) . ?
C63 C64 1.432(12) . ?
C63 C65 1.449(13) . ?
C64 C67 1.432(13) . ?
C65 C66 1.431(12) . ?
C65 C75 1.44(3) . ?
C66 C85 1.412(12) . ?
C66 C67 1.447(12) . ?
C67 C76 1.35(3) . ?
C68 C77 1.26(4) . ?
C68 C69 1.446(13) . ?
C69 C81 1.40(4) 2_755 ?
C69 C70 1.424(13) . ?
C70 C84 1.421(13) . ?
C71 C72 1.451(13) . ?
C71 C84 1.62(4) 2_755 ?
C72 C73 1.445(13) . ?
C72 C81 1.446(13) . ?
C73 C74 1.46(2) . ?
C74 C75 1.40(3) . ?
C74 C82 1.430(13) . ?
C75 C78 1.39(3) . ?
C76 C77 1.35(4) . ?
C76 C83 1.42(3) . ?
C77 C88 1.76(4) 2_755 ?
C78 C79 1.421(13) . ?
C78 C87 1.425(13) . ?
C79 C80 1.34(3) 2_755 ?
C79 C85 1.36(3) . ?
C80 C86 1.24(3) . ?
C80 C79 1.34(3) 2_755 ?
C80 C80 1.54(5) 2_755 ?
C81 C69 1.40(4) 2_755 ?
C81 C82 1.469(13) . ?
C82 C88 1.425(13) . ?
C83 C86 1.412(14) . ?
C83 C87 1.48(4) 2_755 ?
C84 C71 1.62(4) 2_755 ?
C84 C84 1.62(5) 2_755 ?
C85 C86 1.446(13) . ?
C87 C88 1.422(13) . ?
C87 C83 1.48(4) 2_755 ?
C88 C77 1.76(4) 2_755 ?
N1 Dy1 2.415(12) . ?
N2 Dy1 2.443(11) . ?
N3 Dy1 2.456(12) . ?
N5 Dy1 2.473(10) . ?
N6 C38 1.35(2) 2 ?
Dy1 N1 2.415(12) 2 ?
Dy1 N2 2.443(11) 2 ?
Dy1 N3 2.456(12) 2 ?
Dy1 N5 2.473(10) 2 ?
Cl3 C97 1.715(12) . ?
C97 C97 1.404(13) 2_675 ?
C97 C98 1.409(12) . ?
C98 C99 1.378(12) . ?
C98 H98 0.9300 . ?
C99 C99 1.391(14) 2_675 ?
C99 H99 0.9300 . ?
Cl4 C94 1.679(13) . ?
C94 C95 1.385(12) . ?
C94 C94 1.388(14) 2_675 ?
C95 C96 1.397(13) . ?
C95 H95 0.9300 . ?
C96 C96 1.394(14) 2_675 ?
C96 H96 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 C2 111.2(12) . . ?
N2 C1 C10 127.2(13) . . ?
C2 C1 C10 121.3(13) . . ?
C3 C2 C1 105.9(14) . . ?
C3 C2 H2 127.0 . . ?
C1 C2 H2 127.0 . . ?
C2 C3 C4 107.2(15) . . ?
C2 C3 H3 126.4 . . ?
C4 C3 H3 126.4 . . ?
N2 C4 C5 124.2(13) . . ?
N2 C4 C3 110.4(14) . . ?
C5 C4 C3 125.2(14) . . ?
C4 C5 C6 126.5(13) . . ?
C4 C5 C11 116.0(13) . . ?
C6 C5 C11 117.2(13) . . ?
N1 C6 C7 110.6(12) . . ?
N1 C6 C5 124.4(13) . . ?
C7 C6 C5 125.0(13) . . ?
C8 C7 C6 107.1(14) . . ?
C8 C7 H7 126.5 . . ?
C6 C7 H7 126.5 . . ?
C7 C8 C9 107.1(15) . . ?
C7 C8 H8 126.4 . . ?
C9 C8 H8 126.4 . . ?
N1 C9 C10 124.1(14) . 2 ?
N1 C9 C8 110.8(14) . . ?
C10 C9 C8 125.1(15) 2 . ?
C9 C10 C1 124.3(15) 2 . ?
C9 C10 C17 116.9(14) 2 . ?
C1 C10 C17 118.6(14) . . ?
C12 C11 C16 116.8(16) . . ?
C12 C11 C5 122.9(15) . . ?
C16 C11 C5 120.3(15) . . ?
C11 C12 C13 123.9(18) . . ?
C11 C12 H12 118.0 . . ?
C13 C12 H12 118.0 . . ?
C12 C13 C14 116.8(19) . . ?
C12 C13 H13 121.6 . . ?
C14 C13 H13 121.6 . . ?
C15 C14 C13 118(2) . . ?
C15 C14 Cl1 125(2) . . ?
C13 C14 Cl1 116.4(18) . . ?
C14 C15 C16 122(2) . . ?
C14 C15 H15 118.8 . . ?
C16 C15 H15 118.8 . . ?
C15 C16 C11 121.4(18) . . ?
C15 C16 H16 119.3 . . ?
C11 C16 H16 119.3 . . ?
C22 C17 C18 115.6(16) . . ?
C22 C17 C10 124.2(16) . . ?
C18 C17 C10 119.9(16) . . ?
C19 C18 C17 125(2) . . ?
C19 C18 H18 117.6 . . ?
C17 C18 H18 117.6 . . ?
C18 C19 C20 114(2) . . ?
C18 C19 H19 122.9 . . ?
C20 C19 H19 122.9 . . ?
C21 C20 C19 120(2) . . ?
C21 C20 Cl2 124.2(19) . . ?
C19 C20 Cl2 115.3(18) . . ?
C20 C21 C22 121(2) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C17 C22 C21 123.1(19) . . ?
C17 C22 H22 118.5 . . ?
C21 C22 H22 118.5 . . ?
N5 C23 N6 127.5(13) . . ?
N5 C23 C24 112.6(15) . . ?
N6 C23 C24 118.9(12) . . ?
C25 C24 C29 122.2(14) . . ?
C25 C24 C23 133.1(15) . . ?
C29 C24 C23 104.7(13) . . ?
C24 C25 C26 117.0(16) . . ?
C24 C25 H25 121.5 . . ?
C26 C25 H25 121.5 . . ?
C25 C26 C27 122.3(16) . . ?
C25 C26 H26 118.8 . . ?
C27 C26 H26 118.8 . . ?
C28 C27 C26 117.8(17) . . ?
C28 C27 H27 121.1 . . ?
C26 C27 H27 121.1 . . ?
C29 C28 O1 119.1(13) . . ?
C29 C28 C27 120.4(15) . . ?
O1 C28 C27 119.9(15) . . ?
C28 C29 C24 120.1(13) . . ?
C28 C29 C30 133.0(14) . . ?
C24 C29 C30 106.9(13) . . ?
N4 C30 N5 129.2(14) . . ?
N4 C30 C29 121.6(14) . . ?
N5 C30 C29 108.2(13) . . ?
N4 C31 N3 128.5(13) . . ?
N4 C31 C32 118.7(13) . . ?
N3 C31 C32 112.3(13) . . ?
C33 C32 C37 118.5(14) . . ?
C33 C32 C31 135.9(14) . . ?
C37 C32 C31 105.6(12) . . ?
C32 C33 O2 125.1(14) . . ?
C32 C33 C34 117.8(15) . . ?
O2 C33 C34 116.6(14) . . ?
C35 C34 C33 120.1(17) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C36 123.3(16) . . ?
C34 C35 H35 118.4 . . ?
C36 C35 H35 118.4 . . ?
C37 C36 C35 115.5(15) . . ?
C37 C36 H36 122.2 . . ?
C35 C36 H36 122.2 . . ?
C36 C37 C32 124.6(14) . . ?
C36 C37 C38 130.9(14) . . ?
C32 C37 C38 104.2(13) . . ?
N6 C38 N3 127.4(14) 2 . ?
N6 C38 C37 120.4(13) 2 . ?
N3 C38 C37 112.1(14) . . ?
C48 C39 O1 112.9(14) . . ?
C48 C39 C40 124.7(16) . . ?
O1 C39 C40 122.1(15) . . ?
C41 C40 C39 114.7(18) . . ?
C41 C40 H40 122.6 . . ?
C39 C40 H40 122.6 . . ?
C42 C41 C40 124.7(19) . . ?
C42 C41 H41 117.6 . . ?
C40 C41 H41 117.6 . . ?
C41 C42 C47 117.9(17) . . ?
C41 C42 C43 120.6(18) . . ?
C47 C42 C43 121.2(19) . . ?
C42 C43 C44 118(2) . . ?
C42 C43 H43 121.2 . . ?
C44 C43 H43 121.2 . . ?
C45 C44 C43 121(2) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C44 C45 C46 122(2) . . ?
C44 C45 H45 119.1 . . ?
C46 C45 H45 119.1 . . ?
C47 C46 C45 120(2) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C47 C42 118.6(16) . . ?
C46 C47 C48 120.6(17) . . ?
C42 C47 C48 120.7(16) . . ?
C39 C48 C49 121.5(15) . . ?
C39 C48 C47 116.4(15) . . ?
C49 C48 C47 122.0(15) . . ?
C58 C49 C50 117.5(14) . . ?
C58 C49 C48 122.8(13) . . ?
C50 C49 C48 119.6(13) . . ?
O2 C50 C49 115.6(13) . . ?
O2 C50 C51 123.4(13) . . ?
C49 C50 C51 120.9(14) . . ?
C52 C51 C50 120.4(15) . . ?
C52 C51 H51 119.8 . . ?
C50 C51 H51 119.8 . . ?
C51 C52 C53 122.9(16) . . ?
C51 C52 H52 118.6 . . ?
C53 C52 H52 118.6 . . ?
C58 C53 C54 117.7(16) . . ?
C58 C53 C52 117.6(15) . . ?
C54 C53 C52 124.6(16) . . ?
C55 C54 C53 121.9(19) . . ?
C55 C54 H54 119.0 . . ?
C53 C54 H54 119.0 . . ?
C54 C55 C56 121.3(19) . . ?
C54 C55 H55 119.3 . . ?
C56 C55 H55 119.3 . . ?
C57 C56 C55 119.8(18) . . ?
C57 C56 H56 120.1 . . ?
C55 C56 H56 120.1 . . ?
C56 C57 C58 120.6(17) . . ?
C56 C57 H57 119.7 . . ?
C58 C57 H57 119.7 . . ?
C57 C58 C49 120.9(15) . . ?
C57 C58 C53 118.5(15) . . ?
C49 C58 C53 120.6(14) . . ?
C64 C59 C60 122.0(14) . . ?
C64 C59 C68 119(2) . . ?
C60 C59 C68 108.1(11) . . ?
C61 C60 C59 118.0(14) . . ?
C61 C60 C70 116(2) . . ?
C59 C60 C70 107.9(12) . . ?
C60 C61 C62 119.6(14) . . ?
C60 C61 C71 122(2) . . ?
C62 C61 C71 108.5(11) . . ?
C63 C62 C61 121.9(14) . . ?
C63 C62 C73 114.2(19) . . ?
C61 C62 C73 108.2(11) . . ?
C62 C63 C64 117.7(13) . . ?
C62 C63 C65 122.2(19) . . ?
C64 C63 C65 109.2(11) . . ?
C59 C64 C67 118.6(18) . . ?
C59 C64 C63 119.9(14) . . ?
C67 C64 C63 108.1(11) . . ?
C66 C65 C75 120.3(15) . . ?
C66 C65 C63 105.9(11) . . ?
C75 C65 C63 122(2) . . ?
C85 C66 C65 119.9(13) . . ?
C85 C66 C67 116.9(14) . . ?
C65 C66 C67 109.8(11) . . ?
C76 C67 C64 118.8(16) . . ?
C76 C67 C66 124.1(17) . . ?
C64 C67 C66 106.9(11) . . ?
C77 C68 C69 131(3) . . ?
C77 C68 C59 113(3) . . ?
C69 C68 C59 107.0(12) . . ?
C81 C69 C70 127(2) 2_755 . ?
C81 C69 C68 112.0(17) 2_755 . ?
C70 C69 C68 108.1(12) . . ?
C84 C70 C69 125(2) . . ?
C84 C70 C60 118.6(17) . . ?
C69 C70 C60 108.1(12) . . ?
C61 C71 C72 107.3(11) . . ?
C61 C71 C84 131.6(16) . 2_755 ?
C72 C71 C84 105.2(17) . 2_755 ?
C73 C72 C81 105.7(12) . . ?
C73 C72 C71 107.5(11) . . ?
C81 C72 C71 141.2(19) . . ?
C62 C73 C72 108.2(11) . . ?
C62 C73 C74 125(2) . . ?
C72 C73 C74 109.3(11) . . ?
C75 C74 C82 122.0(16) . . ?
C75 C74 C73 120(2) . . ?
C82 C74 C73 106.5(12) . . ?
C78 C75 C74 119.5(16) . . ?
C78 C75 C65 117.2(16) . . ?
C74 C75 C65 117(3) . . ?
C77 C76 C67 118(2) . . ?
C77 C76 C83 110(2) . . ?
C67 C76 C83 119.9(17) . . ?
C68 C77 C76 132(3) . . ?
C68 C77 C88 120(3) . 2_755 ?
C76 C77 C88 96(2) . 2_755 ?
C75 C78 C79 120.2(17) . . ?
C75 C78 C87 120.5(16) . . ?
C79 C78 C87 107(2) . . ?
C80 C79 C85 100(2) 2_755 . ?
C80 C79 C78 120(2) 2_755 . ?
C85 C79 C78 122.9(17) . . ?
C86 C80 C79 130(3) . 2_755 ?
C86 C80 C80 105(3) . 2_755 ?
C79 C80 C80 112(3) 2_755 2_755 ?
C69 C81 C72 105(2) 2_755 . ?
C69 C81 C82 123.9(18) 2_755 . ?
C72 C81 C82 107.6(11) . . ?
C88 C82 C74 117.0(14) . . ?
C88 C82 C81 126(2) . . ?
C74 C82 C81 108.3(12) . . ?
C86 C83 C76 118.8(19) . . ?
C86 C83 C87 106(2) . 2_755 ?
C76 C83 C87 125(2) . 2_755 ?
C70 C84 C71 117(2) . 2_755 ?
C70 C84 C84 135(3) . 2_755 ?
C71 C84 C84 94(2) 2_755 2_755 ?
C79 C85 C66 118.0(14) . . ?
C79 C85 C86 115.4(19) . . ?
C66 C85 C86 119.3(15) . . ?
C80 C86 C83 123(2) . . ?
C80 C86 C85 107(2) . . ?
C83 C86 C85 121.1(17) . . ?
C88 C87 C78 119.1(17) . . ?
C88 C87 C83 91(3) . 2_755 ?
C78 C87 C83 131(4) . 2_755 ?
C87 C88 C82 121.3(16) . . ?
C87 C88 C77 117(3) . 2_755 ?
C82 C88 C77 106(3) . 2_755 ?
C6 N1 C9 103.7(12) . . ?
C6 N1 Dy1 123.5(9) . . ?
C9 N1 Dy1 124.2(10) . . ?
C1 N2 C4 105.3(12) . . ?
C1 N2 Dy1 125.4(9) . . ?
C4 N2 Dy1 127.0(9) . . ?
C31 N3 C38 105.6(12) . . ?
C31 N3 Dy1 126.8(9) . . ?
C38 N3 Dy1 126.2(10) . . ?
C30 N4 C31 121.9(13) . . ?
C23 N5 C30 107.5(13) . . ?
C23 N5 Dy1 123.1(9) . . ?
C30 N5 Dy1 122.6(9) . . ?
C38 N6 C23 123.1(12) 2 . ?
C28 O1 C39 122.4(13) . . ?
C33 O2 C50 120.4(12) . . ?
N1 Dy1 N1 114.5(6) 2 . ?
N1 Dy1 N2 73.7(4) 2 2 ?
N1 Dy1 N2 73.5(4) . 2 ?
N1 Dy1 N2 73.5(4) 2 . ?
N1 Dy1 N2 73.7(4) . . ?
N2 Dy1 N2 117.1(5) 2 . ?
N1 Dy1 N3 133.8(4) 2 2 ?
N1 Dy1 N3 86.1(4) . 2 ?
N2 Dy1 N3 73.7(4) 2 2 ?
N2 Dy1 N3 151.9(4) . 2 ?
N1 Dy1 N3 86.1(4) 2 . ?
N1 Dy1 N3 133.8(4) . . ?
N2 Dy1 N3 151.8(4) 2 . ?
N2 Dy1 N3 73.7(4) . . ?
N3 Dy1 N3 109.5(5) 2 . ?
N1 Dy1 N5 76.2(4) 2 2 ?
N1 Dy1 N5 152.1(4) . 2 ?
N2 Dy1 N5 86.0(4) 2 2 ?
N2 Dy1 N5 133.7(3) . 2 ?
N3 Dy1 N5 69.8(4) 2 2 ?
N3 Dy1 N5 70.0(4) . 2 ?
N1 Dy1 N5 152.1(4) 2 . ?
N1 Dy1 N5 76.2(4) . . ?
N2 Dy1 N5 133.7(3) 2 . ?
N2 Dy1 N5 86.0(4) . . ?
N3 Dy1 N5 70.0(4) 2 . ?
N3 Dy1 N5 69.8(4) . . ?
N5 Dy1 N5 106.8(5) 2 . ?
C97 C97 C98 117.5(8) 2_675 . ?
C97 C97 Cl3 126.6(9) 2_675 . ?
C98 C97 Cl3 116.0(11) . . ?
C99 C98 C97 124.1(16) . . ?
C99 C98 H98 118.0 . . ?
C97 C98 H98 118.0 . . ?
C98 C99 C99 118.5(9) . 2_675 ?
C98 C99 H99 120.8 . . ?
C99 C99 H99 120.8 2_675 . ?
C95 C94 C94 121.4(9) . 2_675 ?
C95 C94 Cl4 128.8(14) . . ?
C94 C94 Cl4 109.8(13) 2_675 . ?
C94 C95 C96 117.6(17) . . ?
C94 C95 H95 121.2 . . ?
C96 C95 H95 121.2 . . ?
C96 C96 C95 120.9(9) 2_675 . ?
C96 C96 H96 119.5 2_675 . ?
C95 C96 H96 119.5 . . ?

_refine_diff_density_max         2.654
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.217

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1862111'
_audit_update_record             
;
2018-08-15 deposited with the CCDC.
2019-01-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H36 Cl2 Dy0.50 N6 O2'
_chemical_formula_weight         1073.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           23
_space_group_name_H-M_alt        'I 2 2 2'
_space_group_name_Hall           'I 2 2'

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

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

_cell_length_a                   21.6950(2)
_cell_length_b                   21.7955(2)
_cell_length_c                   23.4279(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11078.0(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    150
_cell_measurement_reflns_used    2864
_cell_measurement_theta_min      2.9296
_cell_measurement_theta_max      28.9755

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_F_000             4360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.830
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23435
_diffrn_reflns_av_unetI/netI     0.2275
_diffrn_reflns_av_R_equivalents  0.1109
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.957
_diffrn_reflns_theta_max         29.040
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.880
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.843
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             12494
_reflns_number_gt                7106
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.786
_reflns_Friedel_fraction_max     0.801
_reflns_Friedel_fraction_full    0.997

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1298P)²+8.8530P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1653 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.006(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         12494
_refine_ls_number_parameters     630
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.1946
_refine_ls_R_factor_gt           0.1153
_refine_ls_wR_factor_ref         0.2975
_refine_ls_wR_factor_gt          0.2426
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3797(8) 0.5695(8) 0.1909(7) 0.022(4) Uani 1 1 d . U . . .
C2 C 0.3584(9) 0.6283(9) 0.1680(9) 0.037(5) Uani 1 1 d . . . . .
H2 H 0.3186 0.6371 0.1558 0.044 Uiso 1 1 calc R U . . .
C3 C 0.4070(8) 0.6678(8) 0.1676(8) 0.029(4) Uani 1 1 d . . . . .
H3 H 0.4068 0.7084 0.1555 0.035 Uiso 1 1 calc R U . . .
C4 C 0.4588(10) 0.6340(9) 0.1899(9) 0.031(5) Uani 1 1 d . . . . .
C5 C 0.5184(8) 0.6568(8) 0.1928(8) 0.029(5) Uani 1 1 d . . . . .
C6 C 0.5725(8) 0.6226(7) 0.1984(8) 0.023(4) Uani 1 1 d . . . . .
C7 C 0.6354(8) 0.6458(9) 0.2013(8) 0.027(4) Uani 1 1 d . U . . .
H7 H 0.6468 0.6870 0.2020 0.032 Uiso 1 1 calc R U . . .
C8 C 0.6742(8) 0.5977(8) 0.2028(7) 0.025(4) Uani 1 1 d . U . . .
H8 H 0.7171 0.5993 0.2038 0.030 Uiso 1 1 calc R U . . .
C9 C 0.6367(8) 0.5432(8) 0.2025(8) 0.024(4) Uani 1 1 d . . . . .
C10 C 0.3425(8) 0.5168(7) 0.1939(7) 0.023(4) Uani 1 1 d . . . . .
C11 C 0.2743(8) 0.5239(7) 0.1794(8) 0.028(4) Uani 1 1 d . . . . .
C12 C 0.2343(8) 0.5541(8) 0.2155(8) 0.030(4) Uani 1 1 d . . . . .
H12 H 0.2484 0.5707 0.2496 0.036 Uiso 1 1 calc R U . . .
C13 C 0.1716(9) 0.5595(9) 0.2000(10) 0.046(6) Uani 1 1 d . . . . .
H13 H 0.1446 0.5819 0.2228 0.055 Uiso 1 1 calc R U . . .
C14 C 0.1500(9) 0.5305(9) 0.1494(10) 0.045(6) Uani 1 1 d . . . . .
C15 C 0.1892(7) 0.4985(13) 0.1152(7) 0.033(3) Uani 1 1 d . U . . .
H15 H 0.1749 0.4783 0.0829 0.039 Uiso 1 1 calc R U . . .
C16 C 0.2499(7) 0.4968(13) 0.1297(6) 0.031(4) Uani 1 1 d . U . . .
H16 H 0.2769 0.4765 0.1053 0.037 Uiso 1 1 calc R U . . .
C17 C 0.5269(8) 0.7240(8) 0.1804(8) 0.026(4) Uani 1 1 d . . . . .
C18 C 0.4963(12) 0.7672(7) 0.2131(7) 0.036(5) Uani 1 1 d . . . . .
H18 H 0.4709 0.7538 0.2425 0.043 Uiso 1 1 calc R U . . .
C19 C 0.5020(13) 0.8299(7) 0.2035(8) 0.044(5) Uani 1 1 d . . . . .
H19 H 0.4835 0.8584 0.2276 0.053 Uiso 1 1 calc R U . . .
C20 C 0.5358(10) 0.8481(10) 0.1574(10) 0.046(5) Uani 1 1 d . U . . .
C21 C 0.5661(10) 0.8074(9) 0.1241(10) 0.044(6) Uani 1 1 d . . . . .
H21 H 0.5902 0.8209 0.0938 0.052 Uiso 1 1 calc R U . . .
C22 C 0.5608(9) 0.7448(8) 0.1360(8) 0.035(5) Uani 1 1 d . . . . .
H22 H 0.5810 0.7167 0.1127 0.041 Uiso 1 1 calc R U . . .
C23 C 0.5867(9) 0.6049(10) 0.3326(9) 0.030(5) Uani 1 1 d . . . . .
C24 C 0.5862(9) 0.6709(9) 0.3451(9) 0.037(5) Uani 1 1 d . . . . .
C25 C 0.6379(11) 0.7110(9) 0.3576(12) 0.058(7) Uani 1 1 d . . . . .
H25 H 0.6786 0.6979 0.3589 0.069 Uiso 1 1 calc R U . . .
C26 C 0.6197(12) 0.7715(11) 0.3674(14) 0.078(10) Uani 1 1 d . . . . .
H26 H 0.6500 0.7998 0.3773 0.093 Uiso 1 1 calc R U . . .
C27 C 0.5602(11) 0.7916(12) 0.3634(14) 0.060(8) Uani 1 1 d . . . . .
H27 H 0.5521 0.8334 0.3663 0.072 Uiso 1 1 calc R U . . .
C28 C 0.5121(10) 0.7514(9) 0.3552(9) 0.040(6) Uani 1 1 d . . . . .
C29 C 0.5251(7) 0.6918(8) 0.3448(9) 0.031(5) Uani 1 1 d . . . . .
C30 C 0.4877(7) 0.6368(7) 0.3303(6) 0.016(4) Uani 1 1 d . . . . .
C31 C 0.3019(9) 0.7302(9) 0.3181(8) 0.032(4) Uani 1 1 d . . . . .
C32 C 0.2776(10) 0.7160(9) 0.2620(10) 0.046(6) Uani 1 1 d . . . . .
H32 H 0.2567 0.6792 0.2566 0.055 Uiso 1 1 calc R U . . .
C33 C 0.2844(11) 0.7549(10) 0.2173(9) 0.046(6) Uani 1 1 d . . . . .
H33 H 0.2685 0.7445 0.1818 0.055 Uiso 1 1 calc R U . . .
C34 C 0.3150(11) 0.8099(9) 0.2243(8) 0.043(6) Uani 1 1 d . . . . .
C35 C 0.3258(10) 0.8489(10) 0.1771(10) 0.047(5) Uani 1 1 d . U . . .
H35 H 0.3112 0.8373 0.1414 0.056 Uiso 1 1 calc R U . . .
C36 C 0.3561(10) 0.9018(10) 0.1822(10) 0.047(6) Uani 1 1 d . U . . .
H36 H 0.3634 0.9258 0.1501 0.056 Uiso 1 1 calc R U . . .
C37 C 0.3769(9) 0.9214(9) 0.2358(10) 0.046(5) Uani 1 1 d . . . . .
H37 H 0.3975 0.9586 0.2393 0.055 Uiso 1 1 calc R U . . .
C38 C 0.3668(10) 0.8858(9) 0.2826(9) 0.041(5) Uani 1 1 d . . . . .
H38 H 0.3795 0.8992 0.3184 0.049 Uiso 1 1 calc R U . . .
C39 C 0.3368(9) 0.8278(9) 0.2767(8) 0.032(5) Uani 1 1 d . . . . .
C40 C 0.3308(8) 0.7870(9) 0.3255(8) 0.031(4) Uani 1 1 d . . . . .
C41 C 0.4052(13) 0.8387(13) 0.4873(14) 0.080(9) Uani 1 1 d . U . . .
H41 H 0.4220 0.8493 0.5224 0.096 Uiso 1 1 calc R U . . .
C42 C 0.3408(12) 0.8477(11) 0.4782(9) 0.050(7) Uani 1 1 d . . . . .
C43 C 0.3057(15) 0.8738(12) 0.5192(11) 0.073(10) Uani 1 1 d . . . . .
H43 H 0.3229 0.8864 0.5536 0.088 Uiso 1 1 calc R U . . .
C44 C 0.2467(14) 0.8809(12) 0.5090(15) 0.072(9) Uani 1 1 d . . . . .
H44 H 0.2226 0.9000 0.5366 0.086 Uiso 1 1 calc R U . . .
C45 C 0.2187(11) 0.8613(10) 0.4596(10) 0.044(5) Uani 1 1 d . . . . .
H45 H 0.1763 0.8652 0.4551 0.053 Uiso 1 1 calc R U . . .
C46 C 0.2532(10) 0.8364(9) 0.4177(8) 0.039(5) Uani 1 1 d . . . . .
H46 H 0.2348 0.8248 0.3835 0.047 Uiso 1 1 calc R U . . .
C47 C 0.3159(10) 0.8282(8) 0.4255(7) 0.031(4) Uani 1 1 d . . . . .
C48 C 0.3562(10) 0.8045(7) 0.3824(8) 0.033(5) Uani 1 1 d . . . . .
C49 C 0.4186(11) 0.7963(10) 0.3926(10) 0.042(6) Uani 1 1 d . . . . .
C50 C 0.4458(11) 0.8134(12) 0.4433(12) 0.069(9) Uani 1 1 d . . . . .
H50 H 0.4879 0.8090 0.4493 0.082 Uiso 1 1 calc R U . . .
C51 C 0.3921(9) 0.5862(9) 0.3313(9) 0.027(5) Uani 1 1 d . U . . .
C52 C 0.3272(9) 0.5878(8) 0.3447(7) 0.028(4) Uani 1 1 d . . . . .
C53 C 0.2839(9) 0.6313(8) 0.3586(8) 0.031(4) Uani 1 1 d . . . . .
C54 C 0.2237(9) 0.6133(9) 0.3718(9) 0.037(5) Uani 1 1 d . . . . .
H54 H 0.1942 0.6431 0.3795 0.044 Uiso 1 1 calc R U . . .
C55 C 0.2074(9) 0.5522(10) 0.3734(10) 0.048(6) Uani 1 1 d . . . . .
H55 H 0.1671 0.5410 0.3822 0.057 Uiso 1 1 calc R U . . .
C56 C 0.2507(7) 0.5080(11) 0.3620(8) 0.035(5) Uani 1 1 d . . . . .
H56 H 0.2411 0.4665 0.3654 0.043 Uiso 1 1 calc R U . . .
C57 C 0.3093(8) 0.5265(8) 0.3452(8) 0.033(4) Uani 1 1 d . . . . .
C58 C 0.3657(7) 0.4891(8) 0.3330(7) 0.024(4) Uani 1 1 d . . . . .
C59 C 0.3983(14) 0.8696(13) 0.0323(12) 0.119(13) Uiso 1 1 d G . . . .
H59 H 0.4309 0.8969 0.0365 0.143 Uiso 1 1 calc R U . . .
C60 C 0.3398(17) 0.8913(11) 0.0190(13) 0.17(2) Uiso 1 1 d G . . . .
H60 H 0.3332 0.9332 0.0144 0.200 Uiso 1 1 calc R U . . .
C61 C 0.2911(12) 0.8504(16) 0.0128(13) 0.19(2) Uiso 1 1 d G . . . .
H61 H 0.2519 0.8650 0.0039 0.231 Uiso 1 1 calc R U . . .
C62 C 0.3009(12) 0.7879(15) 0.0197(11) 0.142(17) Uiso 1 1 d G . . . .
H62 H 0.2683 0.7605 0.0155 0.170 Uiso 1 1 calc R U . . .
C63 C 0.3594(14) 0.7661(10) 0.0329(11) 0.100(11) Uiso 1 1 d G . . . .
H63 H 0.3660 0.7243 0.0376 0.120 Uiso 1 1 calc R U . . .
C64 C 0.4081(11) 0.8070(15) 0.0392(12) 0.162(19) Uiso 1 1 d G . . . .
H64 H 0.4473 0.7925 0.0480 0.194 Uiso 1 1 calc R U . . .
N1 N 0.5747(7) 0.5589(7) 0.2031(6) 0.026(4) Uani 1 1 d . U . . .
N2 N 0.4404(6) 0.5741(6) 0.2043(6) 0.019(3) Uani 1 1 d . U . . .
N3 N 0.5247(6) 0.5872(7) 0.3201(6) 0.027(3) Uani 1 1 d . U . . .
N4 N 0.4269(7) 0.6371(8) 0.3319(7) 0.028(4) Uani 1 1 d . . . . .
N5 N 0.4128(6) 0.5271(6) 0.3227(5) 0.014(3) Uani 1 1 d . U . . .
N6 N 0.6353(7) 0.5720(7) 0.3364(7) 0.028(4) Uani 1 1 d . . . . .
O1 O 0.2980(6) 0.6938(6) 0.3642(5) 0.030(3) Uani 1 1 d . . . . .
O2 O 0.4519(7) 0.7724(7) 0.3476(7) 0.047(4) Uani 1 1 d . . . . .
Cl1 Cl 0.5410(3) 0.9275(3) 0.1444(3) 0.0685(18) Uani 1 1 d . U . . .
Cl2 Cl 0.0720(3) 0.5346(3) 0.1348(4) 0.072(2) Uani 1 1 d . . . . .
Dy1 Dy 0.5000 0.5000 0.25879(4) 0.0239(3) Uani 1 2 d S T 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
C1 N2 1.36(2) . ?
C1 C10 1.40(2) . ?
C1 C2 1.47(2) . ?
C2 C3 1.36(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.44(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.39(3) . ?
C4 N2 1.41(2) . ?
C5 C6 1.40(2) . ?
C5 C17 1.50(2) . ?
C6 N1 1.39(2) . ?
C6 C7 1.46(2) . ?
C7 C8 1.35(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.44(2) . ?
C8 H8 0.9300 . ?
C9 N1 1.39(2) . ?
C9 C10 1.40(2) 2_665 ?
C10 C9 1.40(2) 2_665 ?
C10 C11 1.53(2) . ?
C11 C12 1.38(2) . ?
C11 C16 1.41(2) . ?
C12 C13 1.41(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.42(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.36(3) . ?
C14 Cl2 1.73(2) . ?
C15 C16 1.36(2) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C22 1.35(2) . ?
C17 C18 1.38(2) . ?
C18 C19 1.39(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.36(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.35(3) . ?
C20 Cl1 1.76(2) . ?
C21 C22 1.40(3) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 N6 1.28(2) . ?
C23 N3 1.43(2) . ?
C23 C24 1.47(3) . ?
C24 C29 1.40(2) . ?
C24 C25 1.45(3) . ?
C25 C26 1.39(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.37(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.38(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.35(2) . ?
C28 O2 1.39(2) . ?
C29 C30 1.48(2) . ?
C30 N4 1.32(2) . ?
C30 N3 1.368(19) . ?
C31 O1 1.34(2) . ?
C31 C40 1.40(3) . ?
C31 C32 1.45(3) . ?
C32 C33 1.36(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.38(3) . ?
C33 H33 0.9300 . ?
C34 C39 1.37(3) . ?
C34 C35 1.41(3) . ?
C35 C36 1.33(3) . ?
C35 H35 0.9300 . ?
C36 C37 1.40(3) . ?
C36 H36 0.9300 . ?
C37 C38 1.36(3) . ?
C37 H37 0.9300 . ?
C38 C39 1.43(3) . ?
C38 H38 0.9300 . ?
C39 C40 1.45(3) . ?
C40 C48 1.49(3) . ?
C41 C42 1.43(3) . ?
C41 C50 1.46(4) . ?
C41 H41 0.9300 . ?
C42 C43 1.35(3) . ?
C42 C47 1.41(3) . ?
C43 C44 1.31(4) . ?
C43 H43 0.9300 . ?
C44 C45 1.38(4) . ?
C44 H44 0.9300 . ?
C45 C46 1.35(3) . ?
C45 H45 0.9300 . ?
C46 C47 1.38(3) . ?
C46 H46 0.9300 . ?
C47 C48 1.43(3) . ?
C48 C49 1.39(3) . ?
C49 C50 1.38(3) . ?
C49 O2 1.38(3) . ?
C50 H50 0.9300 . ?
C51 N4 1.34(2) . ?
C51 N5 1.38(2) . ?
C51 C52 1.44(3) . ?
C52 C53 1.37(2) . ?
C52 C57 1.39(2) . ?
C53 C54 1.40(3) . ?
C53 O1 1.40(2) . ?
C54 C55 1.38(3) . ?
C54 H54 0.9300 . ?
C55 C56 1.37(3) . ?
C55 H55 0.9300 . ?
C56 C57 1.39(2) . ?
C56 H56 0.9300 . ?
C57 C58 1.50(2) . ?
C58 N6 1.33(2) 2_665 ?
C58 N5 1.337(19) . ?
C59 C60 1.3900 . ?
C59 C64 1.3900 . ?
C59 H59 0.9300 . ?
C60 C61 1.3900 . ?
C60 H60 0.9300 . ?
C61 C62 1.3900 . ?
C61 H61 0.9300 . ?
C62 C63 1.3900 . ?
C62 H62 0.9300 . ?
C63 C64 1.3900 . ?
C63 H63 0.9300 . ?
C64 H64 0.9300 . ?
N1 Dy1 2.444(15) . ?
N2 Dy1 2.431(14) . ?
N3 Dy1 2.442(14) . ?
N5 Dy1 2.484(12) . ?
N6 C58 1.33(2) 2_665 ?
Dy1 N2 2.431(14) 2_665 ?
Dy1 N3 2.442(14) 2_665 ?
Dy1 N1 2.444(15) 2_665 ?
Dy1 N5 2.484(12) 2_665 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 C10 127.3(16) . . ?
N2 C1 C2 109.0(16) . . ?
C10 C1 C2 123.5(16) . . ?
C3 C2 C1 108.2(16) . . ?
C3 C2 H2 125.9 . . ?
C1 C2 H2 125.9 . . ?
C2 C3 C4 106.2(16) . . ?
C2 C3 H3 126.9 . . ?
C4 C3 H3 126.9 . . ?
C5 C4 N2 125.8(19) . . ?
C5 C4 C3 124.2(18) . . ?
N2 C4 C3 109.8(16) . . ?
C4 C5 C6 126.7(17) . . ?
C4 C5 C17 116.9(16) . . ?
C6 C5 C17 115.7(15) . . ?
N1 C6 C5 124.6(16) . . ?
N1 C6 C7 108.1(15) . . ?
C5 C6 C7 127.3(16) . . ?
C8 C7 C6 108.4(16) . . ?
C8 C7 H7 125.8 . . ?
C6 C7 H7 125.8 . . ?
C7 C8 C9 106.7(16) . . ?
C7 C8 H8 126.6 . . ?
C9 C8 H8 126.6 . . ?
N1 C9 C10 123.1(17) . 2_665 ?
N1 C9 C8 110.2(15) . . ?
C10 C9 C8 126.1(15) 2_665 . ?
C9 C10 C1 125.8(16) 2_665 . ?
C9 C10 C11 116.2(14) 2_665 . ?
C1 C10 C11 117.6(14) . . ?
C12 C11 C16 118.1(17) . . ?
C12 C11 C10 121.6(17) . . ?
C16 C11 C10 120.3(15) . . ?
C11 C12 C13 119.3(19) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C12 C13 C14 119.6(18) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C15 C14 C13 120.8(18) . . ?
C15 C14 Cl2 121.5(17) . . ?
C13 C14 Cl2 117.7(18) . . ?
C14 C15 C16 118.2(19) . . ?
C14 C15 H15 120.9 . . ?
C16 C15 H15 120.9 . . ?
C15 C16 C11 123.9(19) . . ?
C15 C16 H16 118.0 . . ?
C11 C16 H16 118.0 . . ?
C22 C17 C18 117.3(16) . . ?
C22 C17 C5 122.8(17) . . ?
C18 C17 C5 119.8(16) . . ?
C17 C18 C19 122.5(17) . . ?
C17 C18 H18 118.8 . . ?
C19 C18 H18 118.8 . . ?
C20 C19 C18 117.4(17) . . ?
C20 C19 H19 121.3 . . ?
C18 C19 H19 121.3 . . ?
C21 C20 C19 122(2) . . ?
C21 C20 Cl1 120.9(17) . . ?
C19 C20 Cl1 117.1(16) . . ?
C20 C21 C22 119(2) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
C17 C22 C21 121.7(19) . . ?
C17 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
N6 C23 N3 129.8(18) . . ?
N6 C23 C24 122.8(17) . . ?
N3 C23 C24 107.3(16) . . ?
C29 C24 C25 122.3(19) . . ?
C29 C24 C23 108.9(16) . . ?
C25 C24 C23 128.7(18) . . ?
C26 C25 C24 113(2) . . ?
C26 C25 H25 123.7 . . ?
C24 C25 H25 123.7 . . ?
C27 C26 C25 124(2) . . ?
C27 C26 H26 118.0 . . ?
C25 C26 H26 118.0 . . ?
C26 C27 C28 121(2) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 H27 119.3 . . ?
C29 C28 C27 118.6(19) . . ?
C29 C28 O2 119.2(17) . . ?
C27 C28 O2 121.2(18) . . ?
C28 C29 C24 120.6(17) . . ?
C28 C29 C30 134.7(16) . . ?
C24 C29 C30 104.8(15) . . ?
N4 C30 N3 126.5(14) . . ?
N4 C30 C29 122.3(14) . . ?
N3 C30 C29 111.0(13) . . ?
O1 C31 C40 116.8(17) . . ?
O1 C31 C32 125.5(18) . . ?
C40 C31 C32 117.7(18) . . ?
C33 C32 C31 121.8(19) . . ?
C33 C32 H32 119.1 . . ?
C31 C32 H32 119.1 . . ?
C32 C33 C34 120.3(19) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C39 C34 C33 121.3(19) . . ?
C39 C34 C35 118(2) . . ?
C33 C34 C35 121(2) . . ?
C36 C35 C34 122(2) . . ?
C36 C35 H35 119.0 . . ?
C34 C35 H35 119.0 . . ?
C35 C36 C37 120(2) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C38 C37 C36 120(2) . . ?
C38 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
C37 C38 C39 120(2) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C34 C39 C38 119.6(19) . . ?
C34 C39 C40 120.0(18) . . ?
C38 C39 C40 120.4(17) . . ?
C31 C40 C39 118.9(17) . . ?
C31 C40 C48 120.2(17) . . ?
C39 C40 C48 120.9(17) . . ?
C42 C41 C50 122(3) . . ?
C42 C41 H41 118.8 . . ?
C50 C41 H41 118.8 . . ?
C43 C42 C47 122(2) . . ?
C43 C42 C41 120(2) . . ?
C47 C42 C41 118(2) . . ?
C44 C43 C42 118(3) . . ?
C44 C43 H43 121.0 . . ?
C42 C43 H43 121.0 . . ?
C43 C44 C45 123(2) . . ?
C43 C44 H44 118.4 . . ?
C45 C44 H44 118.4 . . ?
C46 C45 C44 120(2) . . ?
C46 C45 H45 120.2 . . ?
C44 C45 H45 120.2 . . ?
C45 C46 C47 120(2) . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C46 C47 C42 116.9(18) . . ?
C46 C47 C48 123.6(17) . . ?
C42 C47 C48 119.4(19) . . ?
C49 C48 C47 121.5(18) . . ?
C49 C48 C40 118.7(18) . . ?
C47 C48 C40 119.8(17) . . ?
C50 C49 O2 122(2) . . ?
C50 C49 C48 122(2) . . ?
O2 C49 C48 115.5(18) . . ?
C49 C50 C41 117(2) . . ?
C49 C50 H50 121.6 . . ?
C41 C50 H50 121.6 . . ?
N4 C51 N5 126.3(18) . . ?
N4 C51 C52 121.7(18) . . ?
N5 C51 C52 111.9(17) . . ?
C53 C52 C57 118.0(17) . . ?
C53 C52 C51 137.4(18) . . ?
C57 C52 C51 104.5(16) . . ?
C52 C53 C54 119.8(17) . . ?
C52 C53 O1 122.9(17) . . ?
C54 C53 O1 117.1(16) . . ?
C55 C54 C53 121.2(17) . . ?
C55 C54 H54 119.4 . . ?
C53 C54 H54 119.4 . . ?
C56 C55 C54 119.8(18) . . ?
C56 C55 H55 120.1 . . ?
C54 C55 H55 120.1 . . ?
C55 C56 C57 118(2) . . ?
C55 C56 H56 120.8 . . ?
C57 C56 H56 120.8 . . ?
C56 C57 C52 122.5(18) . . ?
C56 C57 C58 129.9(18) . . ?
C52 C57 C58 107.0(15) . . ?
N6 C58 N5 129.8(15) 2_665 . ?
N6 C58 C57 121.3(15) 2_665 . ?
N5 C58 C57 108.8(15) . . ?
C60 C59 C64 120.0 . . ?
C60 C59 H59 120.0 . . ?
C64 C59 H59 120.0 . . ?
C61 C60 C59 120.0 . . ?
C61 C60 H60 120.0 . . ?
C59 C60 H60 120.0 . . ?
C62 C61 C60 120.0 . . ?
C62 C61 H61 120.0 . . ?
C60 C61 H61 120.0 . . ?
C63 C62 C61 120.0 . . ?
C63 C62 H62 120.0 . . ?
C61 C62 H62 120.0 . . ?
C62 C63 C64 120.0 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 H63 120.0 . . ?
C63 C64 C59 120.0 . . ?
C63 C64 H64 120.0 . . ?
C59 C64 H64 120.0 . . ?
C9 N1 C6 106.1(15) . . ?
C9 N1 Dy1 121.3(11) . . ?
C6 N1 Dy1 122.8(11) . . ?
C1 N2 C4 106.8(15) . . ?
C1 N2 Dy1 126.0(11) . . ?
C4 N2 Dy1 126.2(12) . . ?
C30 N3 C23 107.7(14) . . ?
C30 N3 Dy1 126.1(10) . . ?
C23 N3 Dy1 122.4(12) . . ?
C30 N4 C51 123.9(17) . . ?
C58 N5 C51 107.7(14) . . ?
C58 N5 Dy1 123.0(10) . . ?
C51 N5 Dy1 123.9(11) . . ?
C23 N6 C58 122.9(16) . 2_665 ?
C31 O1 C53 120.7(14) . . ?
C49 O2 C28 121.2(18) . . ?
N2 Dy1 N2 116.7(6) 2_665 . ?
N2 Dy1 N3 135.1(4) 2_665 . ?
N2 Dy1 N3 84.8(5) . . ?
N2 Dy1 N3 84.8(5) 2_665 2_665 ?
N2 Dy1 N3 135.1(4) . 2_665 ?
N3 Dy1 N3 107.9(7) . 2_665 ?
N2 Dy1 N1 74.0(5) 2_665 2_665 ?
N2 Dy1 N1 73.5(5) . 2_665 ?
N3 Dy1 N1 150.2(5) . 2_665 ?
N3 Dy1 N1 76.1(5) 2_665 2_665 ?
N2 Dy1 N1 73.5(5) 2_665 . ?
N2 Dy1 N1 74.0(5) . . ?
N3 Dy1 N1 76.1(5) . . ?
N3 Dy1 N1 150.2(5) 2_665 . ?
N1 Dy1 N1 115.5(7) 2_665 . ?
N2 Dy1 N5 75.7(4) 2_665 2_665 ?
N2 Dy1 N5 151.6(4) . 2_665 ?
N3 Dy1 N5 70.3(4) . 2_665 ?
N3 Dy1 N5 68.2(4) 2_665 2_665 ?
N1 Dy1 N5 134.6(5) 2_665 2_665 ?
N1 Dy1 N5 86.6(5) . 2_665 ?
N2 Dy1 N5 151.6(4) 2_665 . ?
N2 Dy1 N5 75.7(4) . . ?
N3 Dy1 N5 68.2(4) . . ?
N3 Dy1 N5 70.3(4) 2_665 . ?
N1 Dy1 N5 86.6(5) 2_665 . ?
N1 Dy1 N5 134.6(5) . . ?
N5 Dy1 N5 105.9(6) 2_665 . ?

_refine_diff_density_max         5.224
_refine_diff_density_min         -2.232
_refine_diff_density_rms         0.207

####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1862110'
_audit_update_record             
;
2018-08-15 deposited with the CCDC.
2019-01-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C94 H34 Cl4 Dy0.50 N6 O2'
_chemical_formula_weight         1502.32

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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'

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

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

_cell_length_a                   21.7576(4)
_cell_length_b                   21.4063(5)
_cell_length_c                   15.2756(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7114.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9168
_cell_measurement_theta_min      2.9595
_cell_measurement_theta_max      24.9711

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_F_000             3028
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.742
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26608
_diffrn_reflns_av_unetI/netI     0.0672
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.965
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_full        25.025
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             12552
_reflns_number_gt                10669
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.822
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.997

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1686P)²+18.6442P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4057 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.001(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         12552
_refine_ls_number_parameters     948
_refine_ls_number_restraints     342
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0853
_refine_ls_wR_factor_ref         0.2444
_refine_ls_wR_factor_gt          0.2307
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.0771(6) 0.6200(7) 0.6226(9) 0.025(3) Uani 1 1 d . . . . .
C2 C -0.1366(6) 0.6382(7) 0.6537(10) 0.027(3) Uani 1 1 d . . . . .
H2 H -0.1481 0.6781 0.6711 0.032 Uiso 1 1 calc R U . . .
C3 C -0.1724(6) 0.5879(6) 0.6535(9) 0.025(3) Uani 1 1 d . . . . .
H3 H -0.2135 0.5861 0.6701 0.030 Uiso 1 1 calc R U . . .
C4 C -0.1352(6) 0.5366(7) 0.6226(9) 0.019(3) Uani 1 1 d . . . . .
C5 C -0.1564(6) 0.4740(6) 0.6195(9) 0.018(3) Uani 1 1 d . . . . .
C6 C -0.1180(6) 0.4204(6) 0.6093(8) 0.021(3) Uani 1 1 d . . . . .
C7 C -0.1394(6) 0.3566(7) 0.6112(9) 0.024(3) Uani 1 1 d . . . . .
H7 H -0.1801 0.3433 0.6123 0.029 Uiso 1 1 calc R U . . .
C8 C -0.0886(6) 0.3200(6) 0.6112(9) 0.025(3) Uani 1 1 d . . . . .
H8 H -0.0878 0.2766 0.6106 0.030 Uiso 1 1 calc R U . . .
C9 C -0.0369(6) 0.3602(7) 0.6122(8) 0.018(3) Uani 1 1 d . . . . .
C10 C -0.0252(7) 0.6598(6) 0.6205(10) 0.025(3) Uani 1 1 d . . . . .
C11 C -0.2658(6) 0.4923(8) 0.5784(9) 0.029(3) Uani 1 1 d . . . . .
H11 H -0.2523 0.5136 0.5289 0.035 Uiso 1 1 calc R U . . .
C12 C -0.3287(6) 0.4892(8) 0.5963(11) 0.041(4) Uani 1 1 d . . . . .
H12 H -0.3572 0.5079 0.5592 0.049 Uiso 1 1 calc R U . . .
C13 C -0.3474(7) 0.4578(7) 0.6697(14) 0.046(4) Uani 1 1 d . . . . .
C14 C -0.3072(7) 0.4277(7) 0.7216(12) 0.039(4) Uani 1 1 d . . . . .
H14 H -0.3215 0.4045 0.7689 0.047 Uiso 1 1 calc R U . . .
C15 C -0.2454(7) 0.4310(6) 0.7053(10) 0.031(3) Uani 1 1 d . . . . .
H15 H -0.2179 0.4109 0.7425 0.037 Uiso 1 1 calc R U . . .
C16 C -0.2232(6) 0.4644(6) 0.6330(10) 0.026(3) Uani 1 1 d . . . . .
C17 C -0.0347(5) 0.7268(6) 0.6403(9) 0.023(3) Uani 1 1 d . . . . .
C18 C -0.0063(8) 0.7539(6) 0.7125(9) 0.033(3) Uani 1 1 d . . . . .
H18 H 0.0169 0.7289 0.7496 0.040 Uiso 1 1 calc R U . . .
C19 C -0.0119(7) 0.8180(7) 0.7310(12) 0.042(4) Uani 1 1 d . . . . .
H19 H 0.0069 0.8360 0.7796 0.051 Uiso 1 1 calc R U . . .
C20 C -0.0468(6) 0.8532(6) 0.6730(12) 0.038(4) Uani 1 1 d . . . . .
C21 C -0.0747(6) 0.8285(7) 0.6028(11) 0.034(3) Uani 1 1 d . . . . .
H21 H -0.0973 0.8539 0.5653 0.040 Uiso 1 1 calc R U . . .
C22 C -0.0699(6) 0.7651(7) 0.5860(10) 0.029(3) Uani 1 1 d . . . . .
H22 H -0.0902 0.7479 0.5382 0.034 Uiso 1 1 calc R U . . .
C23 C 0.0028(9) 0.3619(5) 0.4085(7) 0.021(2) Uani 1 1 d . . . . .
C24 C 0.0450(6) 0.3103(6) 0.3842(9) 0.023(3) Uani 1 1 d . . . . .
C25 C 0.0312(7) 0.2492(7) 0.3636(11) 0.036(3) Uani 1 1 d . . . . .
H25 H -0.0088 0.2339 0.3664 0.043 Uiso 1 1 calc R U . . .
C26 C 0.0801(7) 0.2117(7) 0.3384(14) 0.052(5) Uani 1 1 d . . . . .
H26 H 0.0732 0.1702 0.3238 0.062 Uiso 1 1 calc R U . . .
C27 C 0.1405(7) 0.2363(8) 0.3346(14) 0.049(5) Uani 1 1 d . . . . .
H27 H 0.1729 0.2105 0.3184 0.058 Uiso 1 1 calc R U . . .
C28 C 0.1521(6) 0.2990(7) 0.3551(9) 0.026(3) Uani 1 1 d . . . . .
C29 C 0.1040(6) 0.3359(6) 0.3814(8) 0.025(3) Uani 1 1 d . . . . .
C30 C 0.0977(7) 0.4013(7) 0.4071(10) 0.021(3) Uani 1 1 d . . . . .
C31 C 0.1365(5) 0.5024(9) 0.4057(7) 0.021(2) Uani 1 1 d . . . . .
C32 C 0.1874(6) 0.5480(6) 0.3834(9) 0.024(3) Uani 1 1 d . . . . .
C33 C 0.2476(6) 0.5414(6) 0.3603(10) 0.027(3) Uani 1 1 d . . . . .
C34 C 0.2821(7) 0.5948(7) 0.3400(12) 0.039(4) Uani 1 1 d . . . . .
H34 H 0.3226 0.5905 0.3214 0.047 Uiso 1 1 calc R U . . .
C35 C 0.2564(7) 0.6539(7) 0.3473(14) 0.047(4) Uani 1 1 d . . . . .
H35 H 0.2809 0.6892 0.3403 0.056 Uiso 1 1 calc R U . . .
C36 C 0.1927(7) 0.6607(7) 0.3655(11) 0.034(3) Uani 1 1 d . . . . .
H36 H 0.1733 0.6994 0.3637 0.040 Uiso 1 1 calc R U . . .
C37 C 0.1611(6) 0.6064(6) 0.3860(9) 0.026(3) Uani 1 1 d . . . . .
C38 C 0.0956(6) 0.5970(7) 0.4074(10) 0.019(3) Uani 1 1 d . . . . .
C39 C 0.2924(6) 0.4532(7) 0.2841(10) 0.029(3) Uani 1 1 d . . . . .
C40 C 0.2919(8) 0.4823(8) 0.2044(11) 0.046(4) Uani 1 1 d . . . . .
H40 H 0.2808 0.5242 0.2000 0.055 Uiso 1 1 calc R U . . .
C41 C 0.3079(8) 0.4489(9) 0.1306(11) 0.049(4) Uani 1 1 d . . . . .
H41 H 0.3052 0.4683 0.0763 0.059 Uiso 1 1 calc R U . . .
C42 C 0.3285(11) 0.3856(9) 0.1346(12) 0.059(5) Uani 1 1 d . . . . .
C43 C 0.3424(13) 0.3511(11) 0.0601(15) 0.086(8) Uani 1 1 d . . . . .
H43 H 0.3387 0.3675 0.0040 0.103 Uiso 1 1 calc R U . . .
C44 C 0.3616(14) 0.2923(15) 0.075(2) 0.105(9) Uani 1 1 d . U . . .
H44 H 0.3793 0.2713 0.0280 0.126 Uiso 1 1 calc R U . . .
C45 C 0.3574(12) 0.2597(10) 0.1546(11) 0.073(7) Uani 1 1 d . . . . .
H45 H 0.3651 0.2170 0.1578 0.087 Uiso 1 1 calc R U . . .
C46 C 0.3418(9) 0.2929(9) 0.2259(12) 0.051(5) Uani 1 1 d . . . . .
H46 H 0.3406 0.2730 0.2800 0.062 Uiso 1 1 calc R U . . .
C47 C 0.3270(8) 0.3575(8) 0.2211(11) 0.044(4) Uani 1 1 d . . . . .
C48 C 0.3084(6) 0.3911(7) 0.2952(9) 0.026(3) Uani 1 1 d . . . . .
C49 C 0.3038(6) 0.3617(6) 0.3842(8) 0.021(3) Uani 1 1 d . . . . .
C50 C 0.2515(6) 0.3306(6) 0.4053(10) 0.027(3) Uani 1 1 d . . . . .
C51 C 0.2413(6) 0.3061(7) 0.4900(11) 0.034(3) Uani 1 1 d . . . . .
H51 H 0.2055 0.2841 0.5023 0.041 Uiso 1 1 calc R U . . .
C52 C 0.2845(7) 0.3150(7) 0.5538(11) 0.035(3) Uani 1 1 d . . . . .
H52 H 0.2770 0.3004 0.6101 0.042 Uiso 1 1 calc R U . . .
C53 C 0.3402(7) 0.3460(7) 0.5354(10) 0.033(3) Uani 1 1 d . . . . .
C54 C 0.3853(7) 0.3553(8) 0.5994(11) 0.041(4) Uani 1 1 d . . . . .
H54 H 0.3785 0.3407 0.6559 0.049 Uiso 1 1 calc R U . . .
C55 C 0.4400(8) 0.3860(8) 0.5803(13) 0.049(5) Uani 1 1 d . . . . .
H55 H 0.4700 0.3910 0.6232 0.058 Uiso 1 1 calc R U . . .
C56 C 0.4494(7) 0.4096(8) 0.4939(12) 0.044(4) Uani 1 1 d . . . . .
H56 H 0.4859 0.4302 0.4803 0.053 Uiso 1 1 calc R U . . .
C57 C 0.4061(6) 0.4024(7) 0.4322(11) 0.035(3) Uani 1 1 d . . . . .
H57 H 0.4128 0.4190 0.3767 0.042 Uiso 1 1 calc R U . . .
C58 C 0.3508(6) 0.3705(7) 0.4487(9) 0.028(3) Uani 1 1 d . . . . .
C59 C 0.0805(10) 0.5200(8) 0.2076(14) 0.093(8) Uani 1 1 d D U . . .
C60 C 0.0288(11) 0.4845(10) 0.237(2) 0.139(14) Uani 1 1 d D U . . .
C61 C 0.0197(9) 0.4213(10) 0.2081(15) 0.103(9) Uani 1 1 d D U . . .
C62 C 0.0686(8) 0.3912(9) 0.1641(12) 0.098(9) Uani 1 1 d D U . . .
C63 C 0.0495(7) 0.3564(11) -0.0623(11) 0.093(8) Uani 1 1 d D U . . .
C64 C 0.0810(9) 0.3573(11) 0.0202(10) 0.128(12) Uani 1 1 d D U . . .
C65 C 0.1294(10) 0.3999(10) 0.0451(11) 0.18(2) Uani 1 1 d D U . . .
C66 C 0.1192(10) 0.4263(8) 0.1302(13) 0.118(11) Uani 1 1 d D U . . .
C67 C 0.1271(7) 0.4899(7) 0.1556(10) 0.097(10) Uani 1 1 d D . . . .
C68 C 0.1164(13) 0.5914(9) 0.1011(18) 0.107(10) Uani 1 1 d D U . . .
C69 C 0.1487(8) 0.5332(8) 0.0897(11) 0.090(9) Uani 1 1 d D . . . .
C70 C 0.1615(9) 0.5067(9) 0.0065(10) 0.090(7) Uani 1 1 d D . . . .
C71 C 0.1450(10) 0.5423(7) -0.0704(13) 0.097(8) Uani 1 1 d D U . . .
C72 C 0.1241(8) 0.5011(8) -0.1380(11) 0.098(7) Uani 1 1 d D U . . .
C73 C 0.1226(9) 0.4383(8) -0.1051(12) 0.100(9) Uani 1 1 d D U . . .
C74 C 0.1491(12) 0.4433(9) -0.0190(11) 0.168(17) Uani 1 1 d D U . . .
C75 C 0.0731(8) 0.3983(8) -0.1300(11) 0.084(7) Uani 1 1 d D U . . .
C76 C 0.0230(7) 0.4211(6) -0.1829(16) 0.084(7) Uani 1 1 d D U . . .
C77 C 0.0285(4) 0.4834(5) -0.2157(12) 0.080(7) Uani 1 1 d D U . . .
C78 C 0.0752(6) 0.5244(7) -0.1891(12) 0.078(6) Uani 1 1 d D U . . .
C79 C 0.0439(9) 0.5824(8) -0.175(2) 0.126(12) Uani 1 1 d D U . . .
C80 C 0.0679(10) 0.6248(11) -0.1149(13) 0.171(19) Uani 1 1 d D U . . .
C81 C 0.1177(8) 0.6018(8) -0.0615(13) 0.075(6) Uani 1 1 d D U . . .
C82 C 0.1043(10) 0.6262(13) 0.0229(13) 0.104(9) Uani 1 1 d D U . . .
C83 C 0.0472(7) 0.6590(11) 0.0183(11) 0.090(7) Uani 1 1 d D U . . .
C84 C 0.0468(8) 0.3485(10) 0.0996(12) 0.137(13) Uani 1 1 d D U . . .
C85 C 0.0169(6) 0.6512(10) -0.0642(11) 0.077(6) Uani 1 1 d D U . . .
C86 C 0.0753(16) 0.5835(11) 0.176(2) 0.133(13) Uani 1 1 d D U . . .
C87 C -0.0190(8) 0.3532(13) 0.1005(12) 0.103(9) Uani 1 1 d D U . . .
C88 C -0.0339(10) 0.390(2) 0.176(3) 0.18(2) Uani 1 1 d D U . . .
C94 C 0.6408(11) 0.7328(8) 0.8192(17) 0.136(13) Uani 1 1 d G U . . .
H94 H 0.6568 0.7730 0.8148 0.164 Uiso 1 1 calc R U . . .
C95 C 0.5776(10) 0.7235(10) 0.8175(18) 0.168(17) Uani 1 1 d G U . . .
H95 H 0.5512 0.7575 0.8120 0.201 Uiso 1 1 calc R U . . .
C96 C 0.5538(7) 0.6634(12) 0.8240(16) 0.118(11) Uani 1 1 d G U . . .
H96 H 0.5115 0.6572 0.8229 0.142 Uiso 1 1 calc R U . . .
C97 C 0.5931(10) 0.6126(9) 0.8322(15) 0.114(10) Uani 1 1 d G U . . .
H97 H 0.5772 0.5724 0.8365 0.137 Uiso 1 1 calc R U . . .
C98 C 0.6564(9) 0.6219(9) 0.8338(15) 0.107(9) Uani 1 1 d G U . . .
C99 C 0.6802(8) 0.6820(11) 0.8273(15) 0.096(8) Uani 1 1 d G U . . .
O1 O 0.2756(4) 0.4837(4) 0.3613(6) 0.029(2) Uani 1 1 d . . . . .
O2 O 0.2101(4) 0.3218(5) 0.3369(7) 0.033(2) Uani 1 1 d . . . . .
Dy1 Dy 0.0000 0.5000 0.52047(4) 0.0175(2) Uani 1 2 d S T P . .
Cl1 Cl -0.42630(18) 0.4586(2) 0.6957(5) 0.0718(18) Uani 1 1 d . . . . .
Cl2 Cl -0.0517(2) 0.93399(18) 0.6953(4) 0.0561(13) Uani 1 1 d . . . . .
Cl4 Cl 0.7522(6) 0.7009(6) 0.8285(9) 0.165(4) Uani 1 1 d . U . . .
Cl5 Cl 0.7078(4) 0.5628(4) 0.8465(6) 0.117(3) Uani 1 1 d . U . . .
N1 N -0.0550(5) 0.4217(5) 0.6059(7) 0.023(2) Uani 1 1 d . . . . .
N2 N -0.0777(5) 0.5568(5) 0.6033(7) 0.022(2) Uani 1 1 d . . . . .
N3 N 0.0843(5) 0.5354(5) 0.4240(7) 0.021(2) Uani 1 1 d . . . . .
N4 N 0.1453(5) 0.4413(5) 0.4004(7) 0.022(2) Uani 1 1 d . . . . .
N5 N 0.0371(4) 0.4153(5) 0.4249(7) 0.017(2) Uani 1 1 d . . . . .
N6 N -0.0564(5) 0.3558(5) 0.4056(7) 0.023(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.385(18) . ?
C1 C10 1.41(2) . ?
C1 C2 1.432(19) . ?
C2 C3 1.33(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.443(19) . ?
C3 H3 0.9300 . ?
C4 N2 1.358(17) . ?
C4 C5 1.419(17) . ?
C5 C6 1.427(18) . ?
C5 C16 1.483(18) . ?
C6 N1 1.373(17) . ?
C6 C7 1.442(19) . ?
C7 C8 1.356(19) . ?
C7 H7 0.9300 . ?
C8 C9 1.416(18) . ?
C8 H8 0.9300 . ?
C9 N1 1.377(19) . ?
C9 C10 1.422(18) 2_565 ?
C10 C9 1.422(18) 2_565 ?
C10 C17 1.481(19) . ?
C11 C16 1.38(2) . ?
C11 C12 1.398(19) . ?
C11 H11 0.9300 . ?
C12 C13 1.37(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.34(2) . ?
C13 Cl1 1.763(16) . ?
C14 C15 1.37(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.40(2) . ?
C15 H15 0.9300 . ?
C17 C18 1.390(19) . ?
C17 C22 1.394(19) . ?
C18 C19 1.406(19) . ?
C18 H18 0.9300 . ?
C19 C20 1.39(2) . ?
C19 H19 0.9300 . ?
C20 C21 1.34(2) . ?
C20 Cl2 1.765(14) . ?
C21 C22 1.38(2) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 N6 1.30(2) . ?
C23 N5 1.389(16) . ?
C23 C24 1.48(2) . ?
C24 C25 1.380(19) . ?
C24 C29 1.397(19) . ?
C25 C26 1.39(2) . ?
C25 H25 0.9300 . ?
C26 C27 1.42(2) . ?
C26 H26 0.9300 . ?
C27 C28 1.40(2) . ?
C27 H27 0.9300 . ?
C28 C29 1.372(19) . ?
C28 O2 1.380(16) . ?
C29 C30 1.460(19) . ?
C30 N4 1.348(19) . ?
C30 N5 1.378(18) . ?
C31 N4 1.32(2) . ?
C31 N3 1.367(18) . ?
C31 C32 1.514(19) . ?
C32 C33 1.364(19) . ?
C32 C37 1.376(19) . ?
C33 O1 1.378(17) . ?
C33 C34 1.40(2) . ?
C34 C35 1.39(2) . ?
C34 H34 0.9300 . ?
C35 C36 1.42(2) . ?
C35 H35 0.9300 . ?
C36 C37 1.39(2) . ?
C36 H36 0.9300 . ?
C37 C38 1.474(19) . ?
C38 N6 1.321(18) 2_565 ?
C38 N3 1.367(18) . ?
C39 C40 1.37(2) . ?
C39 C48 1.39(2) . ?
C39 O1 1.397(17) . ?
C40 C41 1.38(2) . ?
C40 H40 0.9300 . ?
C41 C42 1.43(3) . ?
C41 H41 0.9300 . ?
C42 C43 1.39(3) . ?
C42 C47 1.45(2) . ?
C43 C44 1.34(4) . ?
C43 H43 0.9300 . ?
C44 C45 1.41(4) . ?
C44 H44 0.9300 . ?
C45 C46 1.34(2) . ?
C45 H45 0.9300 . ?
C46 C47 1.42(2) . ?
C46 H46 0.9300 . ?
C47 C48 1.40(2) . ?
C48 C49 1.502(19) . ?
C49 C50 1.358(19) . ?
C49 C58 1.431(18) . ?
C50 O2 1.393(17) . ?
C50 C51 1.41(2) . ?
C51 C52 1.37(2) . ?
C51 H51 0.9300 . ?
C52 C53 1.41(2) . ?
C52 H52 0.9300 . ?
C53 C54 1.40(2) . ?
C53 C58 1.44(2) . ?
C54 C55 1.39(3) . ?
C54 H54 0.9300 . ?
C55 C56 1.43(3) . ?
C55 H55 0.9300 . ?
C56 C57 1.34(2) . ?
C56 H56 0.9300 . ?
C57 C58 1.41(2) . ?
C57 H57 0.9300 . ?
C59 C60 1.428(13) . ?
C59 C67 1.439(9) . ?
C59 C86 1.447(13) . ?
C60 C60 1.42(5) 2_565 ?
C60 C61 1.435(13) . ?
C61 C62 1.414(9) . ?
C61 C88 1.432(13) . ?
C62 C84 1.425(9) . ?
C62 C66 1.429(9) . ?
C63 C64 1.434(9) . ?
C63 C85 1.453(12) 2_565 ?
C63 C75 1.463(12) . ?
C64 C84 1.436(9) . ?
C64 C65 1.443(9) . ?
C65 C74 1.417(9) . ?
C65 C66 1.435(9) . ?
C66 C67 1.427(9) . ?
C67 C69 1.447(9) . ?
C68 C82 1.43(3) . ?
C68 C69 1.442(13) . ?
C68 C86 1.462(13) . ?
C69 C70 1.419(12) . ?
C70 C74 1.437(9) . ?
C70 C71 1.446(12) . ?
C71 C81 1.413(12) . ?
C71 C72 1.432(12) . ?
C72 C78 1.410(11) . ?
C72 C73 1.437(12) . ?
C73 C75 1.427(9) . ?
C73 C74 1.440(9) . ?
C75 C76 1.442(12) . ?
C76 C77 1.430(9) . ?
C76 C79 1.462(13) 2_565 ?
C77 C78 1.404(12) . ?
C77 C77 1.428(13) 2_565 ?
C78 C79 1.433(12) . ?
C79 C80 1.388(13) . ?
C79 C76 1.463(13) 2_565 ?
C80 C81 1.441(9) . ?
C80 C85 1.467(13) . ?
C81 C82 1.421(13) . ?
C82 C83 1.429(13) . ?
C83 C87 1.421(12) 2_565 ?
C83 C85 1.433(9) . ?
C84 C87 1.435(12) . ?
C85 C63 1.453(12) 2_565 ?
C86 C88 1.06(4) 2_565 ?
C87 C83 1.421(12) 2_565 ?
C87 C88 1.432(13) . ?
C88 C86 1.06(4) 2_565 ?
C94 C95 1.3900 . ?
C94 C99 1.3900 . ?
C94 H94 0.9300 . ?
C95 C96 1.3900 . ?
C95 H95 0.9300 . ?
C96 C97 1.3900 . ?
C96 H96 0.9300 . ?
C97 C98 1.3900 . ?
C97 H97 0.9300 . ?
C98 C99 1.3900 . ?
C98 Cl5 1.701(18) . ?
C99 Cl4 1.62(2) . ?
Dy1 N2 2.436(11) 2_565 ?
Dy1 N2 2.436(11) . ?
Dy1 N1 2.438(12) . ?
Dy1 N1 2.438(12) 2_565 ?
Dy1 N5 2.465(11) . ?
Dy1 N5 2.465(11) 2_565 ?
Dy1 N3 2.472(10) 2_565 ?
Dy1 N3 2.472(10) . ?
N6 C38 1.321(18) 2_565 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 C10 126.2(12) . . ?
N2 C1 C2 109.1(12) . . ?
C10 C1 C2 124.4(13) . . ?
C3 C2 C1 108.1(13) . . ?
C3 C2 H2 126.0 . . ?
C1 C2 H2 126.0 . . ?
C2 C3 C4 106.7(12) . . ?
C2 C3 H3 126.7 . . ?
C4 C3 H3 126.7 . . ?
N2 C4 C5 126.3(12) . . ?
N2 C4 C3 110.3(12) . . ?
C5 C4 C3 123.3(11) . . ?
C4 C5 C6 125.1(12) . . ?
C4 C5 C16 116.3(10) . . ?
C6 C5 C16 118.5(12) . . ?
N1 C6 C5 124.9(12) . . ?
N1 C6 C7 110.0(11) . . ?
C5 C6 C7 124.7(12) . . ?
C8 C7 C6 106.5(11) . . ?
C8 C7 H7 126.8 . . ?
C6 C7 H7 126.8 . . ?
C7 C8 C9 107.3(12) . . ?
C7 C8 H8 126.4 . . ?
C9 C8 H8 126.4 . . ?
N1 C9 C8 110.7(11) . . ?
N1 C9 C10 124.4(12) . 2_565 ?
C8 C9 C10 124.9(12) . 2_565 ?
C1 C10 C9 125.4(12) . 2_565 ?
C1 C10 C17 117.9(12) . . ?
C9 C10 C17 116.2(11) 2_565 . ?
C16 C11 C12 121.2(14) . . ?
C16 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C13 C12 C11 118.4(15) . . ?
C13 C12 H12 120.8 . . ?
C11 C12 H12 120.8 . . ?
C14 C13 C12 121.7(14) . . ?
C14 C13 Cl1 120.3(14) . . ?
C12 C13 Cl1 118.0(13) . . ?
C13 C14 C15 120.4(15) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C16 120.4(14) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C11 C16 C15 117.8(12) . . ?
C11 C16 C5 120.9(12) . . ?
C15 C16 C5 121.1(13) . . ?
C18 C17 C22 118.1(13) . . ?
C18 C17 C10 120.2(12) . . ?
C22 C17 C10 121.7(13) . . ?
C17 C18 C19 121.9(14) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C20 C19 C18 116.6(14) . . ?
C20 C19 H19 121.7 . . ?
C18 C19 H19 121.7 . . ?
C21 C20 C19 122.9(13) . . ?
C21 C20 Cl2 120.9(13) . . ?
C19 C20 Cl2 116.2(12) . . ?
C20 C21 C22 120.0(15) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C17 120.5(14) . . ?
C21 C22 H22 119.8 . . ?
C17 C22 H22 119.8 . . ?
N6 C23 N5 128.6(12) . . ?
N6 C23 C24 122.2(11) . . ?
N5 C23 C24 108.9(14) . . ?
C25 C24 C29 124.5(13) . . ?
C25 C24 C23 128.9(12) . . ?
C29 C24 C23 106.6(12) . . ?
C24 C25 C26 116.4(13) . . ?
C24 C25 H25 121.8 . . ?
C26 C25 H25 121.8 . . ?
C25 C26 C27 120.6(14) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C28 C27 C26 121.0(13) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C29 C28 O2 123.6(12) . . ?
C29 C28 C27 118.6(12) . . ?
O2 C28 C27 117.3(12) . . ?
C28 C29 C24 119.0(12) . . ?
C28 C29 C30 134.7(13) . . ?
C24 C29 C30 106.3(12) . . ?
N4 C30 N5 127.8(13) . . ?
N4 C30 C29 121.1(13) . . ?
N5 C30 C29 110.5(12) . . ?
N4 C31 N3 130.0(12) . . ?
N4 C31 C32 121.2(11) . . ?
N3 C31 C32 108.7(14) . . ?
C33 C32 C37 120.1(13) . . ?
C33 C32 C31 133.9(14) . . ?
C37 C32 C31 106.0(12) . . ?
C32 C33 O1 120.9(12) . . ?
C32 C33 C34 119.2(13) . . ?
O1 C33 C34 119.8(11) . . ?
C35 C34 C33 120.6(13) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C34 C35 C36 120.0(14) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C37 C36 C35 116.4(14) . . ?
C37 C36 H36 121.8 . . ?
C35 C36 H36 121.8 . . ?
C32 C37 C36 123.2(12) . . ?
C32 C37 C38 106.5(11) . . ?
C36 C37 C38 130.1(13) . . ?
N6 C38 N3 128.7(12) 2_565 . ?
N6 C38 C37 121.0(12) 2_565 . ?
N3 C38 C37 110.3(12) . . ?
C40 C39 C48 123.3(14) . . ?
C40 C39 O1 122.5(13) . . ?
C48 C39 O1 114.3(13) . . ?
C39 C40 C41 119.2(15) . . ?
C39 C40 H40 120.4 . . ?
C41 C40 H40 120.4 . . ?
C40 C41 C42 122.5(16) . . ?
C40 C41 H41 118.8 . . ?
C42 C41 H41 118.8 . . ?
C43 C42 C41 122.5(18) . . ?
C43 C42 C47 122.0(18) . . ?
C41 C42 C47 115.1(16) . . ?
C44 C43 C42 115(2) . . ?
C44 C43 H43 122.4 . . ?
C42 C43 H43 122.4 . . ?
C43 C44 C45 126(3) . . ?
C43 C44 H44 116.9 . . ?
C45 C44 H44 116.9 . . ?
C46 C45 C44 117(2) . . ?
C46 C45 H45 121.5 . . ?
C44 C45 H45 121.5 . . ?
C45 C46 C47 121.9(19) . . ?
C45 C46 H46 119.0 . . ?
C47 C46 H46 119.0 . . ?
C48 C47 C46 121.5(16) . . ?
C48 C47 C42 122.0(16) . . ?
C46 C47 C42 116.4(16) . . ?
C39 C48 C47 117.8(14) . . ?
C39 C48 C49 119.7(12) . . ?
C47 C48 C49 122.5(13) . . ?
C50 C49 C58 120.0(12) . . ?
C50 C49 C48 118.5(12) . . ?
C58 C49 C48 121.4(12) . . ?
C49 C50 O2 115.5(13) . . ?
C49 C50 C51 122.0(13) . . ?
O2 C50 C51 122.4(13) . . ?
C52 C51 C50 119.6(13) . . ?
C52 C51 H51 120.2 . . ?
C50 C51 H51 120.2 . . ?
C51 C52 C53 121.0(15) . . ?
C51 C52 H52 119.5 . . ?
C53 C52 H52 119.5 . . ?
C54 C53 C52 122.1(15) . . ?
C54 C53 C58 118.5(14) . . ?
C52 C53 C58 119.3(13) . . ?
C55 C54 C53 121.4(16) . . ?
C55 C54 H54 119.3 . . ?
C53 C54 H54 119.3 . . ?
C54 C55 C56 118.9(15) . . ?
C54 C55 H55 120.5 . . ?
C56 C55 H55 120.5 . . ?
C57 C56 C55 120.5(15) . . ?
C57 C56 H56 119.8 . . ?
C55 C56 H56 119.8 . . ?
C56 C57 C58 122.1(16) . . ?
C56 C57 H57 119.0 . . ?
C58 C57 H57 119.0 . . ?
C57 C58 C49 123.4(13) . . ?
C57 C58 C53 118.5(13) . . ?
C49 C58 C53 118.1(13) . . ?
C60 C59 C67 119.2(13) . . ?
C60 C59 C86 123(2) . . ?
C67 C59 C86 106.9(11) . . ?
C60 C60 C59 117(2) 2_565 . ?
C60 C60 C61 109(2) 2_565 . ?
C59 C60 C61 121.0(15) . . ?
C62 C61 C88 103.7(12) . . ?
C62 C61 C60 118.1(14) . . ?
C88 C61 C60 131(3) . . ?
C61 C62 C84 111.7(12) . . ?
C61 C62 C66 120.8(14) . . ?
C84 C62 C66 110.0(11) . . ?
C64 C63 C85 119.6(13) . 2_565 ?
C64 C63 C75 116.4(12) . . ?
C85 C63 C75 113.7(16) 2_565 . ?
C63 C64 C84 119.5(13) . . ?
C63 C64 C65 126.1(15) . . ?
C84 C64 C65 103.8(11) . . ?
C74 C65 C66 114.4(14) . . ?
C74 C65 C64 116.9(14) . . ?
C66 C65 C64 112.0(12) . . ?
C67 C66 C62 119.7(13) . . ?
C67 C66 C65 127.2(14) . . ?
C62 C66 C65 103.9(11) . . ?
C66 C67 C59 119.5(13) . . ?
C66 C67 C69 117.4(12) . . ?
C59 C67 C69 109.1(10) . . ?
C82 C68 C69 116(2) . . ?
C82 C68 C86 127(2) . . ?
C69 C68 C86 107.0(12) . . ?
C70 C69 C68 123.2(18) . . ?
C70 C69 C67 115.6(12) . . ?
C68 C69 C67 108.1(11) . . ?
C69 C70 C74 125.6(14) . . ?
C69 C70 C71 118.0(17) . . ?
C74 C70 C71 103.4(11) . . ?
C81 C71 C72 119.4(13) . . ?
C81 C71 C70 120.1(19) . . ?
C72 C71 C70 109.9(11) . . ?
C78 C72 C71 114.9(13) . . ?
C78 C72 C73 120.5(13) . . ?
C71 C72 C73 109.4(11) . . ?
C75 C73 C72 119.0(13) . . ?
C75 C73 C74 126.2(14) . . ?
C72 C73 C74 103.9(11) . . ?
C65 C74 C70 119.3(13) . . ?
C65 C74 C73 117.4(14) . . ?
C70 C74 C73 113.2(12) . . ?
C73 C75 C76 121.2(13) . . ?
C73 C75 C63 116.3(12) . . ?
C76 C75 C63 109.7(16) . . ?
C77 C76 C75 116.6(11) . . ?
C77 C76 C79 99.3(10) . 2_565 ?
C75 C76 C79 133(2) . 2_565 ?
C78 C77 C77 108.5(11) . 2_565 ?
C78 C77 C76 122.9(12) . . ?
C77 C77 C76 113.1(11) 2_565 . ?
C77 C78 C72 119.1(12) . . ?
C77 C78 C79 104.0(11) . . ?
C72 C78 C79 125.4(13) . . ?
C80 C79 C78 119.2(13) . . ?
C80 C79 C76 118(2) . 2_565 ?
C78 C79 C76 114.5(12) . 2_565 ?
C79 C80 C81 115.6(15) . . ?
C79 C80 C85 108(2) . . ?
C81 C80 C85 113.7(12) . . ?
C71 C81 C82 120.3(19) . . ?
C71 C81 C80 124.7(14) . . ?
C82 C81 C80 103.6(11) . . ?
C68 C82 C83 117(2) . . ?
C68 C82 C81 122(2) . . ?
C83 C82 C81 108.3(12) . . ?
C87 C83 C82 104.1(18) 2_565 . ?
C87 C83 C85 123.9(14) 2_565 . ?
C82 C83 C85 112.7(12) . . ?
C62 C84 C87 106.4(12) . . ?
C62 C84 C64 109.1(12) . . ?
C87 C84 C64 121.1(16) . . ?
C83 C85 C63 116.9(13) . 2_565 ?
C83 C85 C80 99.2(10) . . ?
C63 C85 C80 136.0(19) 2_565 . ?
C88 C86 C59 124(3) 2_565 . ?
C88 C86 C68 117(3) 2_565 . ?
C59 C86 C68 108.8(12) . . ?
C83 C87 C88 135(2) 2_565 . ?
C83 C87 C84 114.1(13) 2_565 . ?
C88 C87 C84 105.8(12) . . ?
C86 C88 C87 119(4) 2_565 . ?
C86 C88 C61 116(3) 2_565 . ?
C87 C88 C61 110.5(13) . . ?
C95 C94 C99 120.0 . . ?
C95 C94 H94 120.0 . . ?
C99 C94 H94 120.0 . . ?
C96 C95 C94 120.0 . . ?
C96 C95 H95 120.0 . . ?
C94 C95 H95 120.0 . . ?
C95 C96 C97 120.0 . . ?
C95 C96 H96 120.0 . . ?
C97 C96 H96 120.0 . . ?
C98 C97 C96 120.0 . . ?
C98 C97 H97 120.0 . . ?
C96 C97 H97 120.0 . . ?
C97 C98 C99 120.0 . . ?
C97 C98 Cl5 123.2(14) . . ?
C99 C98 Cl5 116.8(14) . . ?
C98 C99 C94 120.0 . . ?
C98 C99 Cl4 126.3(16) . . ?
C94 C99 Cl4 113.7(16) . . ?
C33 O1 C39 121.7(11) . . ?
C28 O2 C50 119.2(11) . . ?
N2 Dy1 N2 117.4(5) 2_565 . ?
N2 Dy1 N1 73.7(4) 2_565 . ?
N2 Dy1 N1 74.1(4) . . ?
N2 Dy1 N1 74.1(4) 2_565 2_565 ?
N2 Dy1 N1 73.7(4) . 2_565 ?
N1 Dy1 N1 115.3(5) . 2_565 ?
N2 Dy1 N5 73.3(3) 2_565 . ?
N2 Dy1 N5 154.5(4) . . ?
N1 Dy1 N5 88.4(4) . . ?
N1 Dy1 N5 131.5(3) 2_565 . ?
N2 Dy1 N5 154.5(4) 2_565 2_565 ?
N2 Dy1 N5 73.3(3) . 2_565 ?
N1 Dy1 N5 131.5(3) . 2_565 ?
N1 Dy1 N5 88.4(4) 2_565 2_565 ?
N5 Dy1 N5 107.3(5) . 2_565 ?
N2 Dy1 N3 132.2(4) 2_565 2_565 ?
N2 Dy1 N3 87.0(4) . 2_565 ?
N1 Dy1 N3 75.2(4) . 2_565 ?
N1 Dy1 N3 153.3(4) 2_565 2_565 ?
N5 Dy1 N3 70.4(3) . 2_565 ?
N5 Dy1 N3 68.2(3) 2_565 2_565 ?
N2 Dy1 N3 87.0(4) 2_565 . ?
N2 Dy1 N3 132.2(4) . . ?
N1 Dy1 N3 153.3(4) . . ?
N1 Dy1 N3 75.2(4) 2_565 . ?
N5 Dy1 N3 68.2(3) . . ?
N5 Dy1 N3 70.4(3) 2_565 . ?
N3 Dy1 N3 106.8(5) 2_565 . ?
C6 N1 C9 105.3(11) . . ?
C6 N1 Dy1 121.6(9) . . ?
C9 N1 Dy1 123.7(9) . . ?
C4 N2 C1 105.8(11) . . ?
C4 N2 Dy1 126.4(9) . . ?
C1 N2 Dy1 126.3(9) . . ?
C31 N3 C38 108.1(11) . . ?
C31 N3 Dy1 125.5(9) . . ?
C38 N3 Dy1 122.7(9) . . ?
C31 N4 C30 120.8(11) . . ?
C30 N5 C23 107.6(12) . . ?
C30 N5 Dy1 126.1(9) . . ?
C23 N5 Dy1 122.4(9) . . ?
C23 N6 C38 124.4(11) . 2_565 ?

_refine_diff_density_max         2.001
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.188

