# Electronic Supplementary Material (ESI) for ChemComm.
# 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. 
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data_1_Dy4
_database_code_depnum_ccdc_archive 'CCDC 1833798'
_audit_update_record             
;
2018-09-24 deposited with the CCDC.
2018-10-02 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C160 H136 Br5.69 Dy4 N56 O27.25'
_chemical_formula_weight         4383.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017 '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 0.0066 0.0034 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0114 0.0062 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1318 4.4580 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2713 2.4705 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           230
_space_group_name_H-M_alt        'I a -3 d'
_space_group_name_Hall           '-I 4bd 2c 3'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+3/4, x+1/4, -z+1/4'
'-y+3/4, -x+3/4, -z+3/4'
'y+1/4, -x+1/4, z+3/4'
'-y+1/4, x+3/4, z+1/4'
'x+3/4, z+1/4, -y+1/4'
'-x+1/4, z+3/4, y+1/4'
'-x+3/4, -z+3/4, -y+3/4'
'x+1/4, -z+1/4, y+3/4'
'z+3/4, y+1/4, -x+1/4'
'z+1/4, -y+1/4, x+3/4'
'-z+1/4, y+3/4, x+1/4'
'-z+3/4, -y+3/4, -x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+5/4, x+3/4, -z+3/4'
'-y+5/4, -x+5/4, -z+5/4'
'y+3/4, -x+3/4, z+5/4'
'-y+3/4, x+5/4, z+3/4'
'x+5/4, z+3/4, -y+3/4'
'-x+3/4, z+5/4, y+3/4'
'-x+5/4, -z+5/4, -y+5/4'
'x+3/4, -z+3/4, y+5/4'
'z+5/4, y+3/4, -x+3/4'
'z+3/4, -y+3/4, x+5/4'
'-z+3/4, y+5/4, x+3/4'
'-z+5/4, -y+5/4, -x+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-z, -x, -y'
'-z-1/2, x-1/2, y'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'y, -z-1/2, x-1/2'
'-y-1/2, z-1/2, x'
'y-1/2, z, -x-1/2'
'-y-3/4, -x-1/4, z-1/4'
'y-3/4, x-3/4, z-3/4'
'-y-1/4, x-1/4, -z-3/4'
'y-1/4, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y-1/4'
'x-1/4, -z-3/4, -y-1/4'
'x-3/4, z-3/4, y-3/4'
'-x-1/4, z-1/4, -y-3/4'
'-z-3/4, -y-1/4, x-1/4'
'-z-1/4, y-1/4, -x-3/4'
'z-1/4, -y-3/4, -x-1/4'
'z-3/4, y-3/4, x-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'x+1/2, -y, z'
'-x, y, z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-z, x, y+1/2'
'z, x+1/2, -y'
'z+1/2, -x, y'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, -z, x'
'-y, z, x+1/2'
'y, z+1/2, -x'
'-y-1/4, -x+1/4, z+1/4'
'y-1/4, x-1/4, z-1/4'
'-y+1/4, x+1/4, -z-1/4'
'y+1/4, -x-1/4, -z+1/4'
'-x-1/4, -z+1/4, y+1/4'
'x+1/4, -z-1/4, -y+1/4'
'x-1/4, z-1/4, y-1/4'
'-x+1/4, z+1/4, -y-1/4'
'-z-1/4, -y+1/4, x+1/4'
'-z+1/4, y+1/4, -x-1/4'
'z+1/4, -y-1/4, -x+1/4'
'z-1/4, y-1/4, x-1/4'

_cell_length_a                   63.740(5)
_cell_length_b                   63.740(5)
_cell_length_c                   63.740(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     258961(55)
_cell_formula_units_Z            24
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9741
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      22.57

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.675
_exptl_crystal_F_000             52057
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_absorpt_coefficient_mu    1.243
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_max  0.680
_exptl_absorpt_correction_T_min  0.662
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54355
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_theta_min         2.167
_diffrn_reflns_theta_max         17.221
_diffrn_reflns_theta_full        17.221
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             6469
_reflns_number_gt                4447
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 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.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_solution    'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_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)+(0.0973P)²+13431.0166P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6469
_refine_ls_number_parameters     566
_refine_ls_number_restraints     531
_refine_ls_R_factor_all          0.1469
_refine_ls_R_factor_gt           0.1005
_refine_ls_wR_factor_ref         0.2946
_refine_ls_wR_factor_gt          0.2455
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_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
DY1 Dy 0.25948(2) 0.61869(2) 0.37781(2) 0.0796(6) Uani 1 1 d . . . . .
BR1 Br 0.375000 0.62114(4) 0.37114(4) 0.0973(12) Uiso 1 2 d S . P . .
BR2 Br 0.3403(3) 0.5884(3) 0.4243(3) 0.117(10) Uiso 0.189(12) 1 d . . P A 1
O2 O 0.3296(4) 0.5913(3) 0.4356(4) 0.106(7) Uiso 0.811(12) 1 d . . P A 2
BR3A Br 0.23958(11) 0.59845(11) 0.28797(11) 0.219(4) Uiso 0.733(12) 1 d . . P .
.
O1_1 O 0.2315(2) 0.6012(2) 0.3598(2) 0.088(4) Uani 1 1 d . U . . .
H1_1 H 0.218783 0.601020 0.363174 0.105 Uiso 1 1 calc R U . . .
C2_1 C 0.2363(4) 0.5829(4) 0.3470(4) 0.097(6) Uani 1 1 d . U . . .
H2A_1 H 0.239453 0.587447 0.332499 0.116 Uiso 1 1 calc R U . . .
H2AB_1 H 0.223921 0.573563 0.346552 0.116 Uiso 1 1 calc R U . . .
N3_1 N 0.2654(3) 0.5815(3) 0.3694(3) 0.088(5) Uani 1 1 d . U . . .
C4_1 C 0.2546(4) 0.5711(4) 0.3555(4) 0.102(7) Uani 1 1 d . U . . .
C5_1 C 0.2589(4) 0.5507(4) 0.3483(4) 0.117(8) Uani 1 1 d . U . . .
H5_1 H 0.250040 0.543541 0.338686 0.140 Uiso 1 1 calc R U . . .
C6_1 C 0.2773(4) 0.5419(4) 0.3562(4) 0.127(8) Uani 1 1 d . U . . .
H6_1 H 0.281436 0.528430 0.351314 0.152 Uiso 1 1 calc R U . . .
C7_1 C 0.2893(4) 0.5516(4) 0.3702(4) 0.133(9) Uani 1 1 d . U . . .
H7_1 H 0.301743 0.545171 0.375308 0.160 Uiso 1 1 calc R U . . .
C8_1 C 0.2830(4) 0.5717(4) 0.3775(4) 0.098(7) Uani 1 1 d . U . . .
C9_1 C 0.2934(3) 0.5824(4) 0.3951(4) 0.091(7) Uani 1 1 d . U . . .
H9_1 H 0.304640 0.576265 0.402745 0.109 Uiso 1 1 calc R U . . .
N10_1 N 0.2860(3) 0.6008(3) 0.3993(3) 0.074(5) Uani 1 1 d . U . . .
N11_1 N 0.2938(3) 0.6114(3) 0.4161(3) 0.068(4) Uani 1 1 d . U . . .
H11_1 H 0.304942 0.607360 0.423116 0.082 Uiso 1 1 calc R U . . .
C12_1 C 0.2826(4) 0.6286(4) 0.4207(3) 0.065(5) Uani 1 1 d . U . . .
O13_1 O 0.2680(2) 0.6352(2) 0.4103(2) 0.080(4) Uani 1 1 d . U . . .
N14_1 N 0.3085(2) 0.6334(2) 0.4495(3) 0.064(4) Uani 1 1 d . U . . .
C15_1 C 0.2907(3) 0.6400(3) 0.4403(3) 0.068(5) Uani 1 1 d . U . . .
C16_1 C 0.2797(3) 0.6583(3) 0.4475(3) 0.079(6) Uani 1 1 d . U . . .
H16_1 H 0.267692 0.663385 0.440188 0.094 Uiso 1 1 calc R U . . .
C17_1 C 0.2868(4) 0.6683(4) 0.4652(4) 0.091(6) Uani 1 1 d . U . . .
H17_1 H 0.279343 0.679814 0.471116 0.109 Uiso 1 1 calc R U . . .
C18_1 C 0.3052(3) 0.6613(4) 0.4743(4) 0.087(6) Uani 1 1 d . U . . .
H18_1 H 0.310712 0.668348 0.486160 0.105 Uiso 1 1 calc R U . . .
C19_1 C 0.3153(3) 0.6447(3) 0.4666(4) 0.069(5) Uani 1 1 d . U . . .
C20_1 C 0.3355(4) 0.6358(4) 0.4755(4) 0.070(5) Uani 1 1 d . U . . .
O21_1 O 0.3439(2) 0.6463(2) 0.4900(2) 0.076(4) Uani 1 1 d . U . . .
N22_1 N 0.3425(3) 0.6177(3) 0.4688(2) 0.071(5) Uani 1 1 d . U . . .
H22_1 H 0.335882 0.610250 0.459251 0.085 Uiso 1 1 calc R U . . .
N23_1 N 0.3607(2) 0.6114(3) 0.4779(3) 0.068(5) Uani 1 1 d . U . . .
C24_1 C 0.3691(3) 0.5936(4) 0.4723(4) 0.079(6) Uani 1 1 d . U . . .
H24_1 H 0.363251 0.585207 0.461530 0.095 Uiso 1 1 calc R U . . .
N25_1 N 0.3951(3) 0.6010(3) 0.4981(3) 0.075(5) Uani 1 1 d . U . . .
C26_1 C 0.3872(4) 0.5877(4) 0.4832(4) 0.098(7) Uani 1 1 d . U . . .
C27_1 C 0.3988(4) 0.5696(4) 0.4789(4) 0.109(7) Uani 1 1 d . U . . .
H27_1 H 0.393830 0.559633 0.469041 0.131 Uiso 1 1 calc R U . . .
C28_1 C 0.4180(4) 0.5662(4) 0.4895(4) 0.111(7) Uani 1 1 d . U . . .
H28_1 H 0.426104 0.554040 0.486422 0.133 Uiso 1 1 calc R U . . .
C29_1 C 0.4251(4) 0.5804(4) 0.5042(4) 0.100(7) Uani 1 1 d . U . . .
H29_1 H 0.437719 0.578124 0.511791 0.120 Uiso 1 1 calc R U . . .
C30_1 C 0.4131(4) 0.5979(5) 0.5072(4) 0.097(6) Uani 1 1 d . U . . .
C31_1 C 0.4204(4) 0.6146(4) 0.5223(4) 0.105(6) Uani 1 1 d . U . . .
H31A_1 H 0.418594 0.609537 0.536867 0.126 Uiso 1 1 calc R U . . .
H31B_1 H 0.435514 0.617355 0.520000 0.126 Uiso 1 1 calc R U . . .
O32_1 O 0.4089(2) 0.6335(2) 0.5195(2) 0.102(5) Uani 1 1 d . U . . .
H32_1 H 0.408747 0.640276 0.530783 0.122 Uiso 1 1 calc R U . . .
N1_2 N 0.2972(3) 0.5871(4) 0.3255(4) 0.137(8) Uani 1 1 d . U . . .
C1_2 C 0.2887(5) 0.5757(6) 0.3096(5) 0.167(10) Uani 1 1 d . U . . .
H1_2 H 0.274925 0.578729 0.304787 0.201 Uiso 1 1 calc R U . . .
C2_2 C 0.3006(6) 0.5594(7) 0.3001(6) 0.208(12) Uani 1 1 d . U . . .
H2_2 H 0.294629 0.551528 0.288938 0.249 Uiso 1 1 calc R U . . .
C3_2 C 0.3211(6) 0.5549(7) 0.3070(7) 0.229(13) Uani 1 1 d . U . . .
H3_2 H 0.328931 0.543336 0.301852 0.275 Uiso 1 1 calc R U . . .
C4_2 C 0.3293(6) 0.5693(6) 0.3226(6) 0.210(12) Uani 1 1 d . U . . .
H4_2 H 0.343717 0.568268 0.326256 0.252 Uiso 1 1 calc R U . . .
C5_2 C 0.3176(5) 0.5842(6) 0.3324(5) 0.154(9) Uani 1 1 d . U . . .
C6_2 C 0.3254(5) 0.5976(5) 0.3470(5) 0.139(9) Uani 1 1 d . U . . .
H6_2 H 0.339735 0.596689 0.351110 0.167 Uiso 1 1 calc R U . . .
N7_2 N 0.3132(3) 0.6117(4) 0.3555(3) 0.105(6) Uani 1 1 d . U . . .
N8_2 N 0.3221(3) 0.6250(3) 0.3708(3) 0.089(5) Uani 1 1 d . U . . .
H8_2 H 0.335202 0.623571 0.374893 0.107 Uiso 1 1 calc R U . . .
C9_2 C 0.3099(4) 0.6393(4) 0.3784(3) 0.079(6) Uani 1 1 d D U . . .
O10_2 O 0.2906(2) 0.6406(2) 0.3737(2) 0.083(4) Uani 1 1 d . U . . .
N11_2 N 0.3358(3) 0.6466(3) 0.4041(3) 0.072(5) Uani 1 1 d . U . . .
C12_2 C 0.3187(3) 0.6533(4) 0.3952(3) 0.074(5) Uani 1 1 d D U . . .
C13_2 C 0.3076(3) 0.6724(4) 0.3998(4) 0.083(6) Uani 1 1 d . U . . .
H13_2 H 0.295460 0.676453 0.392234 0.100 Uiso 1 1 calc R U . . .
C14_2 C 0.3155(4) 0.6845(4) 0.4156(4) 0.090(6) Uani 1 1 d . U . . .
H14_2 H 0.308859 0.697286 0.419498 0.108 Uiso 1 1 calc R U . . .
C15_2 C 0.3335(4) 0.6776(3) 0.4259(4) 0.081(6) Uani 1 1 d . U . . .
H15_2 H 0.339364 0.685598 0.437048 0.097 Uiso 1 1 calc R U . . .
C16_2 C 0.3430(3) 0.6586(4) 0.4195(3) 0.072(5) Uani 1 1 d D U . . .
C17_2 C 0.3624(4) 0.6516(4) 0.4318(4) 0.077(6) Uani 1 1 d D U . . .
O18_2 O 0.3676(2) 0.6602(2) 0.4481(2) 0.086(5) Uani 1 1 d . U . . .
N19_2 N 0.3711(3) 0.6343(3) 0.4234(3) 0.083(5) Uani 1 1 d . U . . .
H19_2 H 0.366205 0.627842 0.412275 0.100 Uiso 1 1 calc R U . . .
N20_2 N 0.3885(3) 0.6279(3) 0.4341(3) 0.093(6) Uani 1 1 d . U . . .
C21_2 C 0.3964(4) 0.6112(4) 0.4248(4) 0.093(6) Uani 1 1 d . U . . .
H21_2 H 0.390345 0.605526 0.412427 0.112 Uiso 1 1 calc R U . . .
N22_2 N 0.4258(4) 0.6119(4) 0.4525(4) 0.136(7) Uani 1 1 d . U . . .
C23_2 C 0.4155(5) 0.6014(5) 0.4351(4) 0.115(7) Uani 1 1 d . U . . .
C24_2 C 0.4235(4) 0.5853(5) 0.4254(4) 0.125(7) Uani 1 1 d . U . . .
H24_2 H 0.417105 0.580167 0.412976 0.151 Uiso 1 1 calc R U . . .
C25_2 C 0.4409(5) 0.5760(6) 0.4331(5) 0.158(10) Uani 1 1 d . U . . .
H25_2 H 0.446053 0.563491 0.426982 0.190 Uiso 1 1 calc R U . . .
C26_2 C 0.4515(6) 0.5855(6) 0.4509(6) 0.159(10) Uani 1 1 d . U . . .
H26_2 H 0.463818 0.578891 0.456142 0.190 Uiso 1 1 calc R U . . .
C27_2 C 0.4447(5) 0.6036(6) 0.4606(5) 0.141(9) Uani 1 1 d . U . . .
H27_2 H 0.452134 0.610002 0.471822 0.169 Uiso 1 1 calc R U . . .


_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 O13_1 2.388(14) . ?
DY1 O21_1 2.389(14) 71_576 ?
DY1 O1_1 2.394(14) . ?
DY1 O32_1 2.428(14) 71_576 ?
DY1 O10_2 2.441(14) . ?
DY1 N10_1 2.455(18) . ?
DY1 N3_1 2.458(18) . ?
DY1 N23_1 2.489(18) 71_576 ?
DY1 N25_1 2.525(17) 71_576 ?
O1_1 C2_1 1.46(2) . ?
O1_1 H1_1 0.8400 . ?
C2_1 C4_1 1.49(3) . ?
C2_1 H2A_1 0.9900 . ?
C2_1 H2AB_1 0.9900 . ?
N3_1 C4_1 1.30(3) . ?
N3_1 C8_1 1.38(3) . ?
C4_1 C5_1 1.41(3) . ?
C5_1 C6_1 1.39(3) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.33(3) . ?
C6_1 H6_1 0.9500 . ?
C7_1 C8_1 1.42(3) . ?
C7_1 H7_1 0.9500 . ?
C8_1 C9_1 1.47(3) . ?
C9_1 N10_1 1.30(2) . ?
C9_1 H9_1 0.9500 . ?
N10_1 N11_1 1.35(2) . ?
N11_1 C12_1 1.34(2) . ?
N11_1 H11_1 0.8800 . ?
C12_1 O13_1 1.22(2) . ?
C12_1 C15_1 1.53(3) . ?
N14_1 C15_1 1.34(2) . ?
N14_1 C19_1 1.38(2) . ?
C15_1 C16_1 1.44(3) . ?
C16_1 C17_1 1.38(3) . ?
C16_1 H16_1 0.9500 . ?
C17_1 C18_1 1.38(3) . ?
C17_1 H17_1 0.9500 . ?
C18_1 C19_1 1.33(3) . ?
C18_1 H18_1 0.9500 . ?
C19_1 C20_1 1.52(3) . ?
C20_1 O21_1 1.26(2) . ?
C20_1 N22_1 1.31(2) . ?
O21_1 DY1 2.389(14) 93_665 ?
N22_1 N23_1 1.36(2) . ?
N22_1 H22_1 0.8800 . ?
N23_1 C24_1 1.30(2) . ?
N23_1 DY1 2.489(18) 93_665 ?
C24_1 C26_1 1.40(3) . ?
C24_1 H24_1 0.9500 . ?
N25_1 C30_1 1.30(3) . ?
N25_1 C26_1 1.37(3) . ?
N25_1 DY1 2.525(17) 93_665 ?
C26_1 C27_1 1.40(3) . ?
C27_1 C28_1 1.41(3) . ?
C27_1 H27_1 0.9500 . ?
C28_1 C29_1 1.38(3) . ?
C28_1 H28_1 0.9500 . ?
C29_1 C30_1 1.37(3) . ?
C29_1 H29_1 0.9500 . ?
C30_1 C31_1 1.50(3) . ?
C31_1 O32_1 1.42(2) . ?
C31_1 H31A_1 0.9900 . ?
C31_1 H31B_1 0.9900 . ?
O32_1 DY1 2.428(14) 93_665 ?
O32_1 H32_1 0.8400 . ?
N1_2 C1_2 1.36(3) . ?
N1_2 C5_2 1.39(3) . ?
C1_2 C2_2 1.42(4) . ?
C1_2 H1_2 0.9500 . ?
C2_2 C3_2 1.41(5) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.45(4) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.35(4) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.36(3) . ?
C6_2 N7_2 1.31(3) . ?
C6_2 H6_2 0.9500 . ?
N7_2 N8_2 1.41(2) . ?
N8_2 C9_2 1.29(3) . ?
N8_2 H8_2 0.8800 . ?
C9_2 O10_2 1.27(2) . ?
C9_2 C12_2 1.50(2) . ?
N11_2 C12_2 1.30(2) . ?
N11_2 C16_2 1.33(2) . ?
C12_2 C13_2 1.44(3) . ?
C13_2 C14_2 1.36(3) . ?
C13_2 H13_2 0.9500 . ?
C14_2 C15_2 1.39(3) . ?
C14_2 H14_2 0.9500 . ?
C15_2 C16_2 1.42(3) . ?
C15_2 H15_2 0.9500 . ?
C16_2 C17_2 1.53(2) . ?
C17_2 O18_2 1.23(2) . ?
C17_2 N19_2 1.35(3) . ?
N19_2 N20_2 1.36(2) . ?
N19_2 H19_2 0.8800 . ?
N20_2 C21_2 1.32(3) . ?
C21_2 C23_2 1.52(4) . ?
C21_2 H21_2 0.9500 . ?
N22_2 C27_2 1.42(3) . ?
N22_2 C23_2 1.45(4) . ?
C23_2 C24_2 1.30(4) . ?
C24_2 C25_2 1.35(4) . ?
C24_2 H24_2 0.9500 . ?
C25_2 C26_2 1.45(5) . ?
C25_2 H25_2 0.9500 . ?
C26_2 C27_2 1.38(4) . ?
C26_2 H26_2 0.9500 . ?
C27_2 H27_2 0.9500 . ?

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
O13_1 DY1 O21_1 69.0(4) . 71_576 ?
O13_1 DY1 O1_1 142.2(5) . . ?
O21_1 DY1 O1_1 77.7(4) 71_576 . ?
O13_1 DY1 O32_1 143.3(5) . 71_576 ?
O21_1 DY1 O32_1 147.1(5) 71_576 71_576 ?
O1_1 DY1 O32_1 73.0(5) . 71_576 ?
O13_1 DY1 O10_2 69.8(5) . . ?
O21_1 DY1 O10_2 137.1(4) 71_576 . ?
O1_1 DY1 O10_2 145.1(5) . . ?
O32_1 DY1 O10_2 73.5(5) 71_576 . ?
O13_1 DY1 N10_1 64.1(5) . . ?
O21_1 DY1 N10_1 75.6(5) 71_576 . ?
O1_1 DY1 N10_1 124.4(5) . . ?
O32_1 DY1 N10_1 109.3(6) 71_576 . ?
O10_2 DY1 N10_1 76.4(5) . . ?
O13_1 DY1 N3_1 125.4(6) . . ?
O21_1 DY1 N3_1 81.8(5) 71_576 . ?
O1_1 DY1 N3_1 64.0(5) . . ?
O32_1 DY1 N3_1 72.2(6) 71_576 . ?
O10_2 DY1 N3_1 113.9(5) . . ?
N10_1 DY1 N3_1 64.5(6) . . ?
O13_1 DY1 N23_1 72.8(5) . 71_576 ?
O21_1 DY1 N23_1 64.0(5) 71_576 71_576 ?
O1_1 DY1 N23_1 77.0(5) . 71_576 ?
O32_1 DY1 N23_1 121.6(5) 71_576 71_576 ?
O10_2 DY1 N23_1 113.4(5) . 71_576 ?
N10_1 DY1 N23_1 128.9(5) . 71_576 ?
N3_1 DY1 N23_1 132.7(6) . 71_576 ?
O13_1 DY1 N25_1 103.2(5) . 71_576 ?
O21_1 DY1 N25_1 126.3(6) 71_576 71_576 ?
O1_1 DY1 N25_1 82.3(5) . 71_576 ?
O32_1 DY1 N25_1 64.1(6) 71_576 71_576 ?
O10_2 DY1 N25_1 74.6(5) . 71_576 ?
N10_1 DY1 N25_1 150.9(5) . 71_576 ?
N3_1 DY1 N25_1 130.9(6) . 71_576 ?
N23_1 DY1 N25_1 63.1(6) 71_576 71_576 ?
C2_1 O1_1 DY1 119.0(12) . . ?
C2_1 O1_1 H1_1 109.5 . . ?
DY1 O1_1 H1_1 127.2 . . ?
O1_1 C2_1 C4_1 111.4(19) . . ?
O1_1 C2_1 H2A_1 109.4 . . ?
C4_1 C2_1 H2A_1 109.4 . . ?
O1_1 C2_1 H2AB_1 109.4 . . ?
C4_1 C2_1 H2AB_1 109.4 . . ?
H2A_1 C2_1 H2AB_1 108.0 . . ?
C4_1 N3_1 C8_1 117(2) . . ?
C4_1 N3_1 DY1 123.9(18) . . ?
C8_1 N3_1 DY1 118.6(15) . . ?
N3_1 C4_1 C5_1 126(3) . . ?
N3_1 C4_1 C2_1 114(2) . . ?
C5_1 C4_1 C2_1 120(2) . . ?
C6_1 C5_1 C4_1 115(2) . . ?
C6_1 C5_1 H5_1 122.6 . . ?
C4_1 C5_1 H5_1 122.6 . . ?
C7_1 C6_1 C5_1 123(3) . . ?
C7_1 C6_1 H6_1 118.7 . . ?
C5_1 C6_1 H6_1 118.7 . . ?
C6_1 C7_1 C8_1 118(3) . . ?
C6_1 C7_1 H7_1 120.8 . . ?
C8_1 C7_1 H7_1 120.8 . . ?
N3_1 C8_1 C7_1 121(2) . . ?
N3_1 C8_1 C9_1 116(2) . . ?
C7_1 C8_1 C9_1 123(2) . . ?
N10_1 C9_1 C8_1 115(2) . . ?
N10_1 C9_1 H9_1 122.7 . . ?
C8_1 C9_1 H9_1 122.7 . . ?
C9_1 N10_1 N11_1 119(2) . . ?
C9_1 N10_1 DY1 123.7(15) . . ?
N11_1 N10_1 DY1 117.6(13) . . ?
C12_1 N11_1 N10_1 112.6(19) . . ?
C12_1 N11_1 H11_1 123.7 . . ?
N10_1 N11_1 H11_1 123.7 . . ?
O13_1 C12_1 N11_1 125(2) . . ?
O13_1 C12_1 C15_1 122(2) . . ?
N11_1 C12_1 C15_1 113(2) . . ?
C12_1 O13_1 DY1 119.5(15) . . ?
C15_1 N14_1 C19_1 117.0(19) . . ?
N14_1 C15_1 C16_1 122(2) . . ?
N14_1 C15_1 C12_1 120(2) . . ?
C16_1 C15_1 C12_1 119(2) . . ?
C17_1 C16_1 C15_1 118(2) . . ?
C17_1 C16_1 H16_1 120.8 . . ?
C15_1 C16_1 H16_1 120.8 . . ?
C16_1 C17_1 C18_1 118(2) . . ?
C16_1 C17_1 H17_1 120.9 . . ?
C18_1 C17_1 H17_1 120.9 . . ?
C19_1 C18_1 C17_1 121(2) . . ?
C19_1 C18_1 H18_1 119.4 . . ?
C17_1 C18_1 H18_1 119.4 . . ?
C18_1 C19_1 N14_1 123(2) . . ?
C18_1 C19_1 C20_1 125(2) . . ?
N14_1 C19_1 C20_1 112(2) . . ?
O21_1 C20_1 N22_1 125(2) . . ?
O21_1 C20_1 C19_1 116(2) . . ?
N22_1 C20_1 C19_1 120(2) . . ?
C20_1 O21_1 DY1 119.2(15) . 93_665 ?
C20_1 N22_1 N23_1 114(2) . . ?
C20_1 N22_1 H22_1 122.9 . . ?
N23_1 N22_1 H22_1 122.9 . . ?
C24_1 N23_1 N22_1 119(2) . . ?
C24_1 N23_1 DY1 122.9(16) . 93_665 ?
N22_1 N23_1 DY1 116.4(13) . 93_665 ?
N23_1 C24_1 C26_1 116(3) . . ?
N23_1 C24_1 H24_1 122.0 . . ?
C26_1 C24_1 H24_1 122.0 . . ?
C30_1 N25_1 C26_1 123(2) . . ?
C30_1 N25_1 DY1 119.8(19) . 93_665 ?
C26_1 N25_1 DY1 117.5(17) . 93_665 ?
N25_1 C26_1 C24_1 119(3) . . ?
N25_1 C26_1 C27_1 117(3) . . ?
C24_1 C26_1 C27_1 124(3) . . ?
C26_1 C27_1 C28_1 120(3) . . ?
C26_1 C27_1 H27_1 120.2 . . ?
C28_1 C27_1 H27_1 120.2 . . ?
C29_1 C28_1 C27_1 120(3) . . ?
C29_1 C28_1 H28_1 119.8 . . ?
C27_1 C28_1 H28_1 119.8 . . ?
C30_1 C29_1 C28_1 117(3) . . ?
C30_1 C29_1 H29_1 121.6 . . ?
C28_1 C29_1 H29_1 121.6 . . ?
N25_1 C30_1 C29_1 124(3) . . ?
N25_1 C30_1 C31_1 117(3) . . ?
C29_1 C30_1 C31_1 120(3) . . ?
O32_1 C31_1 C30_1 111(2) . . ?
O32_1 C31_1 H31A_1 109.4 . . ?
C30_1 C31_1 H31A_1 109.4 . . ?
O32_1 C31_1 H31B_1 109.4 . . ?
C30_1 C31_1 H31B_1 109.4 . . ?
H31A_1 C31_1 H31B_1 108.0 . . ?
C31_1 O32_1 DY1 118.8(14) . 93_665 ?
C31_1 O32_1 H32_1 109.5 . . ?
DY1 O32_1 H32_1 104.2 93_665 . ?
C1_2 N1_2 C5_2 122(3) . . ?
N1_2 C1_2 C2_2 120(3) . . ?
N1_2 C1_2 H1_2 120.1 . . ?
C2_2 C1_2 H1_2 120.1 . . ?
C3_2 C2_2 C1_2 121(3) . . ?
C3_2 C2_2 H2_2 119.7 . . ?
C1_2 C2_2 H2_2 119.7 . . ?
C2_2 C3_2 C4_2 115(3) . . ?
C2_2 C3_2 H3_2 122.6 . . ?
C4_2 C3_2 H3_2 122.6 . . ?
C5_2 C4_2 C3_2 124(3) . . ?
C5_2 C4_2 H4_2 118.1 . . ?
C3_2 C4_2 H4_2 118.1 . . ?
C4_2 C5_2 C6_2 123(3) . . ?
C4_2 C5_2 N1_2 118(3) . . ?
C6_2 C5_2 N1_2 118(3) . . ?
N7_2 C6_2 C5_2 120(3) . . ?
N7_2 C6_2 H6_2 120.0 . . ?
C5_2 C6_2 H6_2 120.0 . . ?
C6_2 N7_2 N8_2 117(2) . . ?
C9_2 N8_2 N7_2 116(2) . . ?
C9_2 N8_2 H8_2 121.9 . . ?
N7_2 N8_2 H8_2 121.9 . . ?
O10_2 C9_2 N8_2 123(2) . . ?
O10_2 C9_2 C12_2 119(2) . . ?
N8_2 C9_2 C12_2 118(2) . . ?
C9_2 O10_2 DY1 136.5(14) . . ?
C12_2 N11_2 C16_2 115(2) . . ?
N11_2 C12_2 C13_2 127(2) . . ?
N11_2 C12_2 C9_2 115(2) . . ?
C13_2 C12_2 C9_2 118(2) . . ?
C14_2 C13_2 C12_2 117(2) . . ?
C14_2 C13_2 H13_2 121.5 . . ?
C12_2 C13_2 H13_2 121.5 . . ?
C13_2 C14_2 C15_2 118(2) . . ?
C13_2 C14_2 H14_2 120.9 . . ?
C15_2 C14_2 H14_2 120.9 . . ?
C14_2 C15_2 C16_2 119(2) . . ?
C14_2 C15_2 H15_2 120.4 . . ?
C16_2 C15_2 H15_2 120.4 . . ?
N11_2 C16_2 C15_2 124(2) . . ?
N11_2 C16_2 C17_2 120(2) . . ?
C15_2 C16_2 C17_2 117(2) . . ?
O18_2 C17_2 N19_2 126(2) . . ?
O18_2 C17_2 C16_2 122(2) . . ?
N19_2 C17_2 C16_2 112(2) . . ?
C17_2 N19_2 N20_2 113(2) . . ?
C17_2 N19_2 H19_2 123.7 . . ?
N20_2 N19_2 H19_2 123.7 . . ?
C21_2 N20_2 N19_2 109(2) . . ?
N20_2 C21_2 C23_2 117(3) . . ?
N20_2 C21_2 H21_2 121.7 . . ?
C23_2 C21_2 H21_2 121.7 . . ?
C27_2 N22_2 C23_2 119(3) . . ?
C24_2 C23_2 N22_2 123(3) . . ?
C24_2 C23_2 C21_2 116(3) . . ?
N22_2 C23_2 C21_2 120(3) . . ?
C23_2 C24_2 C25_2 120(4) . . ?
C23_2 C24_2 H24_2 120.1 . . ?
C25_2 C24_2 H24_2 120.1 . . ?
C24_2 C25_2 C26_2 119(4) . . ?
C24_2 C25_2 H25_2 120.5 . . ?
C26_2 C25_2 H25_2 120.5 . . ?
C27_2 C26_2 C25_2 123(4) . . ?
C27_2 C26_2 H26_2 118.4 . . ?
C25_2 C26_2 H26_2 118.4 . . ?
C26_2 C27_2 N22_2 115(4) . . ?
C26_2 C27_2 H27_2 122.7 . . ?
N22_2 C27_2 H27_2 122.7 . . ?

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_1 C2_1 C4_1 31(2) . . . . ?
C8_1 N3_1 C4_1 C5_1 1(4) . . . . ?
DY1 N3_1 C4_1 C5_1 171(2) . . . . ?
C8_1 N3_1 C4_1 C2_1 -178(2) . . . . ?
DY1 N3_1 C4_1 C2_1 -8(3) . . . . ?
O1_1 C2_1 C4_1 N3_1 -14(3) . . . . ?
O1_1 C2_1 C4_1 C5_1 166(2) . . . . ?
N3_1 C4_1 C5_1 C6_1 -4(4) . . . . ?
C2_1 C4_1 C5_1 C6_1 175(3) . . . . ?
C4_1 C5_1 C6_1 C7_1 3(5) . . . . ?
C5_1 C6_1 C7_1 C8_1 0(5) . . . . ?
C4_1 N3_1 C8_1 C7_1 3(4) . . . . ?
DY1 N3_1 C8_1 C7_1 -168(2) . . . . ?
C4_1 N3_1 C8_1 C9_1 -172(2) . . . . ?
DY1 N3_1 C8_1 C9_1 17(3) . . . . ?
C6_1 C7_1 C8_1 N3_1 -3(4) . . . . ?
C6_1 C7_1 C8_1 C9_1 171(3) . . . . ?
N3_1 C8_1 C9_1 N10_1 -7(3) . . . . ?
C7_1 C8_1 C9_1 N10_1 178(2) . . . . ?
C8_1 C9_1 N10_1 N11_1 176.2(18) . . . . ?
C8_1 C9_1 N10_1 DY1 -7(3) . . . . ?
C9_1 N10_1 N11_1 C12_1 -170.1(19) . . . . ?
DY1 N10_1 N11_1 C12_1 12.5(19) . . . . ?
N10_1 N11_1 C12_1 O13_1 -5(3) . . . . ?
N10_1 N11_1 C12_1 C15_1 177.1(15) . . . . ?
N11_1 C12_1 O13_1 DY1 -5(3) . . . . ?
C15_1 C12_1 O13_1 DY1 172.3(13) . . . . ?
C19_1 N14_1 C15_1 C16_1 2(3) . . . . ?
C19_1 N14_1 C15_1 C12_1 178.0(17) . . . . ?
O13_1 C12_1 C15_1 N14_1 -171.5(19) . . . . ?
N11_1 C12_1 C15_1 N14_1 6(3) . . . . ?
O13_1 C12_1 C15_1 C16_1 5(3) . . . . ?
N11_1 C12_1 C15_1 C16_1 -177.6(18) . . . . ?
N14_1 C15_1 C16_1 C17_1 -5(3) . . . . ?
C12_1 C15_1 C16_1 C17_1 179.2(19) . . . . ?
C15_1 C16_1 C17_1 C18_1 5(3) . . . . ?
C16_1 C17_1 C18_1 C19_1 -3(4) . . . . ?
C17_1 C18_1 C19_1 N14_1 0(3) . . . . ?
C17_1 C18_1 C19_1 C20_1 -180(2) . . . . ?
C15_1 N14_1 C19_1 C18_1 1(3) . . . . ?
C15_1 N14_1 C19_1 C20_1 -179.8(17) . . . . ?
C18_1 C19_1 C20_1 O21_1 -7(3) . . . . ?
N14_1 C19_1 C20_1 O21_1 173.4(17) . . . . ?
C18_1 C19_1 C20_1 N22_1 170(2) . . . . ?
N14_1 C19_1 C20_1 N22_1 -10(3) . . . . ?
N22_1 C20_1 O21_1 DY1 -7(3) . . . 93_665 ?
C19_1 C20_1 O21_1 DY1 169.3(12) . . . 93_665 ?
O21_1 C20_1 N22_1 N23_1 -4(3) . . . . ?
C19_1 C20_1 N22_1 N23_1 179.7(16) . . . . ?
C20_1 N22_1 N23_1 C24_1 -179.8(18) . . . . ?
C20_1 N22_1 N23_1 DY1 12(2) . . . 93_665 ?
N22_1 N23_1 C24_1 C26_1 -176.6(18) . . . . ?
DY1 N23_1 C24_1 C26_1 -10(3) 93_665 . . . ?
C30_1 N25_1 C26_1 C24_1 -172(2) . . . . ?
DY1 N25_1 C26_1 C24_1 12(3) 93_665 . . . ?
C30_1 N25_1 C26_1 C27_1 4(3) . . . . ?
DY1 N25_1 C26_1 C27_1 -172.1(17) 93_665 . . . ?
N23_1 C24_1 C26_1 N25_1 -2(3) . . . . ?
N23_1 C24_1 C26_1 C27_1 -178(2) . . . . ?
N25_1 C26_1 C27_1 C28_1 -2(4) . . . . ?
C24_1 C26_1 C27_1 C28_1 174(2) . . . . ?
C26_1 C27_1 C28_1 C29_1 1(4) . . . . ?
C27_1 C28_1 C29_1 C30_1 -2(4) . . . . ?
C26_1 N25_1 C30_1 C29_1 -6(4) . . . . ?
DY1 N25_1 C30_1 C29_1 170.6(18) 93_665 . . . ?
C26_1 N25_1 C30_1 C31_1 176(2) . . . . ?
DY1 N25_1 C30_1 C31_1 -8(3) 93_665 . . . ?
C28_1 C29_1 C30_1 N25_1 5(4) . . . . ?
C28_1 C29_1 C30_1 C31_1 -177(2) . . . . ?
N25_1 C30_1 C31_1 O32_1 -16(3) . . . . ?
C29_1 C30_1 C31_1 O32_1 165(2) . . . . ?
C30_1 C31_1 O32_1 DY1 34(2) . . . 93_665 ?
C5_2 N1_2 C1_2 C2_2 4(5) . . . . ?
N1_2 C1_2 C2_2 C3_2 0(6) . . . . ?
C1_2 C2_2 C3_2 C4_2 -6(7) . . . . ?
C2_2 C3_2 C4_2 C5_2 9(7) . . . . ?
C3_2 C4_2 C5_2 C6_2 180(4) . . . . ?
C3_2 C4_2 C5_2 N1_2 -6(7) . . . . ?
C1_2 N1_2 C5_2 C4_2 -1(5) . . . . ?
C1_2 N1_2 C5_2 C6_2 174(3) . . . . ?
C4_2 C5_2 C6_2 N7_2 179(4) . . . . ?
N1_2 C5_2 C6_2 N7_2 5(5) . . . . ?
C5_2 C6_2 N7_2 N8_2 179(3) . . . . ?
C6_2 N7_2 N8_2 C9_2 178(2) . . . . ?
N7_2 N8_2 C9_2 O10_2 5(3) . . . . ?
N7_2 N8_2 C9_2 C12_2 178.2(18) . . . . ?
N8_2 C9_2 O10_2 DY1 62(3) . . . . ?
C12_2 C9_2 O10_2 DY1 -111(2) . . . . ?
C16_2 N11_2 C12_2 C13_2 3(3) . . . . ?
C16_2 N11_2 C12_2 C9_2 -177.3(17) . . . . ?
O10_2 C9_2 C12_2 N11_2 157(2) . . . . ?
N8_2 C9_2 C12_2 N11_2 -16(3) . . . . ?
O10_2 C9_2 C12_2 C13_2 -23(3) . . . . ?
N8_2 C9_2 C12_2 C13_2 164(2) . . . . ?
N11_2 C12_2 C13_2 C14_2 -2(3) . . . . ?
C9_2 C12_2 C13_2 C14_2 177.8(19) . . . . ?
C12_2 C13_2 C14_2 C15_2 0(3) . . . . ?
C13_2 C14_2 C15_2 C16_2 0(3) . . . . ?
C12_2 N11_2 C16_2 C15_2 -2(3) . . . . ?
C12_2 N11_2 C16_2 C17_2 176.9(18) . . . . ?
C14_2 C15_2 C16_2 N11_2 0(3) . . . . ?
C14_2 C15_2 C16_2 C17_2 -178.5(19) . . . . ?
N11_2 C16_2 C17_2 O18_2 -168.0(19) . . . . ?
C15_2 C16_2 C17_2 O18_2 11(3) . . . . ?
N11_2 C16_2 C17_2 N19_2 6(3) . . . . ?
C15_2 C16_2 C17_2 N19_2 -175.0(18) . . . . ?
O18_2 C17_2 N19_2 N20_2 -6(3) . . . . ?
C16_2 C17_2 N19_2 N20_2 179.8(16) . . . . ?
C17_2 N19_2 N20_2 C21_2 -179.1(19) . . . . ?
N19_2 N20_2 C21_2 C23_2 -178.1(18) . . . . ?
C27_2 N22_2 C23_2 C24_2 -5(4) . . . . ?
C27_2 N22_2 C23_2 C21_2 -174(2) . . . . ?
N20_2 C21_2 C23_2 C24_2 -178(2) . . . . ?
N20_2 C21_2 C23_2 N22_2 -8(3) . . . . ?
N22_2 C23_2 C24_2 C25_2 8(4) . . . . ?
C21_2 C23_2 C24_2 C25_2 178(2) . . . . ?
C23_2 C24_2 C25_2 C26_2 -6(5) . . . . ?
C24_2 C25_2 C26_2 C27_2 0(5) . . . . ?
C25_2 C26_2 C27_2 N22_2 3(5) . . . . ?
C23_2 N22_2 C27_2 C26_2 -1(4) . . . . ?

_refine_diff_density_max         1.413
_refine_diff_density_min         -1.473
_refine_diff_density_rms         0.099



# start Validation Reply Form
_vrf_THETM01_1_sq                
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Due to the huge unit cell and the large solvent accessible void
existing, this crystal diffracts very weakly in nature. We have made 
extensive effort to improve the data quality. However, there is just
 no meaningful diffraction intensity at resolution > 1.2 A.
;
_vrf_PLAT342_1_sq                
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.03941 Ang. 
RESPONSE: This is just due to the low diffraction power of the crystal.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_2_Dy4Cu4
_database_code_depnum_ccdc_archive 'CCDC 1833799'
_audit_update_record             
;
2018-09-24 deposited with the CCDC.
2018-10-02 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C160 H128 Cl6 Cu4 Dy4 N56 O32'
_chemical_formula_weight         4464.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017 '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 0.0066 0.0034 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0114 0.0062 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1507 0.1611 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3234 1.2742 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1318 4.4580 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           230
_space_group_name_H-M_alt        'I a -3 d'
_space_group_name_Hall           '-I 4bd 2c 3'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+3/4, x+1/4, -z+1/4'
'-y+3/4, -x+3/4, -z+3/4'
'y+1/4, -x+1/4, z+3/4'
'-y+1/4, x+3/4, z+1/4'
'x+3/4, z+1/4, -y+1/4'
'-x+1/4, z+3/4, y+1/4'
'-x+3/4, -z+3/4, -y+3/4'
'x+1/4, -z+1/4, y+3/4'
'z+3/4, y+1/4, -x+1/4'
'z+1/4, -y+1/4, x+3/4'
'-z+1/4, y+3/4, x+1/4'
'-z+3/4, -y+3/4, -x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+5/4, x+3/4, -z+3/4'
'-y+5/4, -x+5/4, -z+5/4'
'y+3/4, -x+3/4, z+5/4'
'-y+3/4, x+5/4, z+3/4'
'x+5/4, z+3/4, -y+3/4'
'-x+3/4, z+5/4, y+3/4'
'-x+5/4, -z+5/4, -y+5/4'
'x+3/4, -z+3/4, y+5/4'
'z+5/4, y+3/4, -x+3/4'
'z+3/4, -y+3/4, x+5/4'
'-z+3/4, y+5/4, x+3/4'
'-z+5/4, -y+5/4, -x+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-z, -x, -y'
'-z-1/2, x-1/2, y'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'y, -z-1/2, x-1/2'
'-y-1/2, z-1/2, x'
'y-1/2, z, -x-1/2'
'-y-3/4, -x-1/4, z-1/4'
'y-3/4, x-3/4, z-3/4'
'-y-1/4, x-1/4, -z-3/4'
'y-1/4, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y-1/4'
'x-1/4, -z-3/4, -y-1/4'
'x-3/4, z-3/4, y-3/4'
'-x-1/4, z-1/4, -y-3/4'
'-z-3/4, -y-1/4, x-1/4'
'-z-1/4, y-1/4, -x-3/4'
'z-1/4, -y-3/4, -x-1/4'
'z-3/4, y-3/4, x-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'x+1/2, -y, z'
'-x, y, z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-z, x, y+1/2'
'z, x+1/2, -y'
'z+1/2, -x, y'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, -z, x'
'-y, z, x+1/2'
'y, z+1/2, -x'
'-y-1/4, -x+1/4, z+1/4'
'y-1/4, x-1/4, z-1/4'
'-y+1/4, x+1/4, -z-1/4'
'y+1/4, -x-1/4, -z+1/4'
'-x-1/4, -z+1/4, y+1/4'
'x+1/4, -z-1/4, -y+1/4'
'x-1/4, z-1/4, y-1/4'
'-x+1/4, z+1/4, -y-1/4'
'-z-1/4, -y+1/4, x+1/4'
'-z+1/4, y+1/4, -x-1/4'
'z+1/4, -y-1/4, -x+1/4'
'z-1/4, y-1/4, x-1/4'

_cell_length_a                   63.821(2)
_cell_length_b                   63.821(2)
_cell_length_c                   63.821(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     259954(26)
_cell_formula_units_Z            24
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.50
_cell_measurement_theta_min      3.70

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.684
_exptl_crystal_F_000             53232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_absorpt_coefficient_mu    0.976
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_max  0.815
_exptl_absorpt_correction_T_min  0.799
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            229429
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_av_R_equivalents  0.1049
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_h_max       75
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       75
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       74
_diffrn_reflns_theta_min         3.696
_diffrn_reflns_theta_max         25.054
_diffrn_reflns_theta_full        25.054
_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 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             19084
_reflns_number_gt                10812
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 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.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_solution    'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_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)+(0.1045P)²+2823.7329P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19084
_refine_ls_number_parameters     554
_refine_ls_number_restraints     384
_refine_ls_R_factor_all          0.1675
_refine_ls_R_factor_gt           0.1062
_refine_ls_wR_factor_ref         0.3106
_refine_ls_wR_factor_gt          0.2563
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.002
_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
DY1 Dy 0.63193(2) 0.86882(2) 0.51175(2) 0.0863(2) Uani 1 1 d . . . . .
CL1 Cl 0.67320(4) 0.84762(5) 0.59322(4) 0.0931(8) Uani 1 1 d . . . . .
CU1 Cu 0.69365(2) 0.86441(2) 0.57015(2) 0.0803(4) Uani 1 1 d . . . . .
CL2 Cl 0.62823(4) 0.87823(4) 0.625000 0.0928(11) Uiso 1 2 d S . P . .
O1 O 0.71382(11) 0.83520(11) 0.55604(11) 0.091(2) Uiso 1 1 d . . . . .
O2 O 0.5421(2) 0.8428(2) 0.4938(3) 0.232(6) Uiso 1 1 d . . . . .
O1_1 O 0.61247(11) 0.84895(12) 0.48666(11) 0.095(2) Uani 1 1 d . U . . .
H1_1 H 0.609038 0.852260 0.474388 0.114 Uiso 1 1 calc R U . . .
C2_1 C 0.6008(2) 0.8317(2) 0.4931(2) 0.123(4) Uani 1 1 d . U . . .
H2A_1 H 0.600407 0.821213 0.481629 0.148 Uiso 1 1 calc R U . . .
H2AB_1 H 0.586245 0.836126 0.496028 0.148 Uiso 1 1 calc R U . . .
N3_1 N 0.62514(17) 0.83259(17) 0.52215(16) 0.105(3) Uani 1 1 d . U . . .
C4_1 C 0.6105(2) 0.8216(2) 0.5130(2) 0.119(4) Uani 1 1 d . U . . .
C5_1 C 0.6050(3) 0.8008(3) 0.5204(3) 0.154(6) Uani 1 1 d . U . . .
H5_1 H 0.595392 0.792396 0.512689 0.185 Uiso 1 1 calc R U . . .
C6_1 C 0.6133(3) 0.7936(3) 0.5377(3) 0.178(7) Uani 1 1 d . U . . .
H6_1 H 0.608078 0.781166 0.544006 0.214 Uiso 1 1 calc R U . . .
C7_1 C 0.6302(3) 0.8048(3) 0.5471(2) 0.157(6) Uani 1 1 d . U . . .
H7_1 H 0.637840 0.799197 0.558551 0.188 Uiso 1 1 calc R U . . .
C8_1 C 0.6350(2) 0.8241(2) 0.5387(2) 0.111(4) Uani 1 1 d . U . . .
C9_1 C 0.6527(2) 0.83587(19) 0.54712(17) 0.100(3) Uani 1 1 d . U . . .
H9_1 H 0.661604 0.830426 0.557764 0.120 Uiso 1 1 calc R U . . .
N10_1 N 0.65550(14) 0.85422(15) 0.53901(13) 0.085(2) Uani 1 1 d . U . . .
N11_1 N 0.67289(13) 0.86613(14) 0.54518(13) 0.081(2) Uani 1 1 d . U . . .
C12_1 C 0.67533(16) 0.88235(16) 0.53217(15) 0.072(2) Uani 1 1 d . U . . .
O13_1 O 0.66416(11) 0.88714(11) 0.51698(10) 0.0834(18) Uani 1 1 d . U . . .
N14_1 N 0.70343(11) 0.88897(13) 0.55597(11) 0.070(2) Uani 1 1 d . U . . .
C15_1 C 0.69429(15) 0.89528(16) 0.53820(15) 0.074(2) Uani 1 1 d . U . . .
C16_1 C 0.70088(18) 0.91247(18) 0.52686(16) 0.093(3) Uani 1 1 d . U . . .
H16_1 H 0.693847 0.916819 0.514486 0.112 Uiso 1 1 calc R U . . .
C17_1 C 0.71842(19) 0.9232(2) 0.5345(2) 0.113(4) Uani 1 1 d . U . . .
H17_1 H 0.723930 0.934696 0.526837 0.136 Uiso 1 1 calc R U . . .
C18_1 C 0.72776(17) 0.91718(19) 0.55295(17) 0.095(3) Uani 1 1 d . U . . .
H18_1 H 0.739274 0.924695 0.558648 0.114 Uiso 1 1 calc R U . . .
C19_1 C 0.71953(16) 0.89952(17) 0.56295(15) 0.077(3) Uani 1 1 d . U . . .
C20_1 C 0.72838(16) 0.89091(18) 0.58251(16) 0.081(3) Uani 1 1 d . U . . .
O21_1 O 0.74379(10) 0.89957(11) 0.59137(11) 0.0819(18) Uani 1 1 d . U . . .
N22_1 N 0.71837(12) 0.87333(14) 0.58866(12) 0.075(2) Uani 1 1 d . U . . .
N23_1 N 0.72785(11) 0.86560(14) 0.60678(12) 0.074(2) Uani 1 1 d . U . . .
C24_1 C 0.72168(17) 0.84809(19) 0.61452(18) 0.089(3) Uani 1 1 d . U . . .
H24_1 H 0.710366 0.840572 0.608431 0.107 Uiso 1 1 calc R U . . .
N25_1 N 0.74826(17) 0.85147(17) 0.63976(14) 0.100(3) Uani 1 1 d . U . . .
C26_1 C 0.7324(2) 0.8402(2) 0.6327(2) 0.099(3) Uani 1 1 d . U . . .
C27_1 C 0.7261(2) 0.8230(2) 0.6430(2) 0.121(4) Uani 1 1 d . U . . .
H27_1 H 0.714787 0.814756 0.637887 0.145 Uiso 1 1 calc R U . . .
C28_1 C 0.7367(3) 0.8173(3) 0.6614(3) 0.130(5) Uani 1 1 d . U . . .
H28_1 H 0.732918 0.804900 0.668643 0.157 Uiso 1 1 calc R U . . .
C29_1 C 0.7518(3) 0.8292(3) 0.6686(2) 0.132(5) Uani 1 1 d . U . . .
H29_1 H 0.758543 0.825918 0.681387 0.158 Uiso 1 1 calc R U . . .
C30_1 C 0.7575(2) 0.8464(3) 0.6573(2) 0.114(4) Uani 1 1 d . U . . .
C31_1 C 0.7744(2) 0.8616(3) 0.6647(2) 0.137(5) Uani 1 1 d . U . . .
H31A_1 H 0.773009 0.863763 0.679955 0.165 Uiso 1 1 calc R U . . .
H31B_1 H 0.788390 0.855362 0.662037 0.165 Uiso 1 1 calc R U . . .
O32_1 O 0.77336(12) 0.88145(15) 0.65443(12) 0.112(3) Uani 1 1 d . U . . .
H32_1 H 0.762487 0.887783 0.658293 0.134 Uiso 1 1 calc R U . . .
N1_2 N 0.5815(2) 0.84061(19) 0.55308(19) 0.188(6) Uani 1 1 d G U . . .
C2_2 C 0.5661(2) 0.8270(2) 0.54585(19) 0.218(9) Uani 1 1 d G U . . .
H2_2 H 0.560512 0.828738 0.532177 0.262 Uiso 1 1 calc R U . . .
C3_2 C 0.5589(2) 0.8109(2) 0.5586(3) 0.268(11) Uani 1 1 d G U . . .
H3_2 H 0.548411 0.801630 0.553695 0.321 Uiso 1 1 calc R U . . .
C4_2 C 0.5672(3) 0.8084(2) 0.5786(3) 0.296(12) Uani 1 1 d G U . . .
H4_2 H 0.562249 0.797400 0.587384 0.355 Uiso 1 1 calc R U . . .
C5_2 C 0.5826(3) 0.8220(3) 0.5859(2) 0.272(10) Uani 1 1 d G U . . .
H5_2 H 0.588187 0.820278 0.599555 0.327 Uiso 1 1 calc R U . . .
C6_2 C 0.5898(2) 0.8381(2) 0.5731(2) 0.208(8) Uani 1 1 d G U . . .
C7_2 C 0.6069(3) 0.8516(3) 0.5791(2) 0.156(6) Uani 1 1 d . U . . .
H7_2 H 0.613124 0.850357 0.592553 0.187 Uiso 1 1 calc R U . . .
N8_2 N 0.61321(18) 0.8648(2) 0.56654(15) 0.118(3) Uani 1 1 d . U . . .
N9_2 N 0.62789(15) 0.87884(16) 0.57358(14) 0.098(3) Uani 1 1 d . U . . .
H9_2 H 0.632533 0.878598 0.586559 0.118 Uiso 1 1 calc R U . . .
C10_2 C 0.63483(17) 0.8930(2) 0.55953(18) 0.090(3) Uani 1 1 d . U . . .
O11_2 O 0.62939(11) 0.89330(12) 0.54118(11) 0.093(2) Uani 1 1 d . U . . .
N12_2 N 0.66057(13) 0.90210(13) 0.58583(13) 0.081(2) Uani 1 1 d . U . . .
C13_2 C 0.65082(17) 0.90778(19) 0.56819(17) 0.085(3) Uani 1 1 d . U . . .
C14_2 C 0.6551(2) 0.9261(2) 0.55744(17) 0.099(3) Uani 1 1 d . U . . .
H14_2 H 0.647758 0.929497 0.544985 0.118 Uiso 1 1 calc R U . . .
C15_2 C 0.6706(2) 0.93935(19) 0.56533(19) 0.101(3) Uani 1 1 d . U . . .
H15_2 H 0.673864 0.952160 0.558476 0.121 Uiso 1 1 calc R U . . .
C16_2 C 0.68095(18) 0.93357(17) 0.58303(18) 0.088(3) Uani 1 1 d . U . . .
H16_2 H 0.691763 0.942142 0.588618 0.105 Uiso 1 1 calc R U . . .
C17_2 C 0.67536(18) 0.91470(17) 0.59295(15) 0.080(3) Uani 1 1 d . U . . .
C18_2 C 0.68772(19) 0.90787(19) 0.61176(16) 0.085(3) Uani 1 1 d . U . . .
O19_2 O 0.70354(12) 0.91697(13) 0.61738(12) 0.096(2) Uani 1 1 d . U . . .
N20_2 N 0.67923(14) 0.89111(15) 0.62126(13) 0.084(2) Uani 1 1 d . U . . .
H20_2 H 0.667702 0.885174 0.616584 0.101 Uiso 1 1 calc R U . . .
N21_2 N 0.68951(14) 0.88372(15) 0.63868(14) 0.088(2) Uani 1 1 d . U . . .
C22_2 C 0.68103(19) 0.8675(2) 0.64665(17) 0.097(3) Uani 1 1 d . U . . .
H22_2 H 0.669060 0.861315 0.640371 0.116 Uiso 1 1 calc R U . . .
N23_2 N 0.70778(16) 0.86713(14) 0.67546(17) 0.161(5) Uani 1 1 d G U . . .
C24_2 C 0.69018(16) 0.85879(16) 0.66572(12) 0.116(4) Uani 1 1 d G U . . .
C25_2 C 0.68028(14) 0.84135(17) 0.67420(17) 0.124(5) Uani 1 1 d G U . . .
H25_2 H 0.668245 0.835644 0.667544 0.148 Uiso 1 1 calc R U . . .
C26_2 C 0.68797(19) 0.83225(16) 0.69243(18) 0.167(7) Uani 1 1 d G U . . .
H26_2 H 0.681203 0.820328 0.698233 0.201 Uiso 1 1 calc R U . . .
C27_2 C 0.7056(2) 0.8406(2) 0.70218(13) 0.179(8) Uani 1 1 d G U . . .
H27_2 H 0.710834 0.834373 0.714634 0.214 Uiso 1 1 calc R U . . .
C28_2 C 0.71548(15) 0.8580(2) 0.69369(17) 0.159(6) Uani 1 1 d G U . . .
H28_2 H 0.727509 0.863735 0.700346 0.191 Uiso 1 1 calc R U . . .


_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 O21_1 2.365(7) 69_775 ?
DY1 O13_1 2.390(7) . ?
DY1 O1_1 2.391(6) . ?
DY1 O32_1 2.436(8) 69_775 ?
DY1 N3_1 2.445(11) . ?
DY1 O11_2 2.449(7) . ?
DY1 N10_1 2.482(9) . ?
DY1 N23_1 2.487(8) 69_775 ?
DY1 N25_1 2.500(10) 69_775 ?
CL1 CU1 2.240(3) . ?
CU1 N14_1 1.914(8) . ?
CU1 N22_1 2.052(8) . ?
CU1 N11_1 2.075(8) . ?
CU1 O1 2.438(7) . ?
O1_1 C2_1 1.390(14) . ?
O1_1 H1_1 0.8400 . ?
C2_1 C4_1 1.558(18) . ?
C2_1 H2A_1 0.9900 . ?
C2_1 H2AB_1 0.9900 . ?
N3_1 C4_1 1.308(15) . ?
N3_1 C8_1 1.345(16) . ?
C4_1 C5_1 1.45(2) . ?
C5_1 C6_1 1.31(2) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.43(2) . ?
C6_1 H6_1 0.9500 . ?
C7_1 C8_1 1.377(18) . ?
C7_1 H7_1 0.9500 . ?
C8_1 C9_1 1.458(17) . ?
C9_1 N10_1 1.292(13) . ?
C9_1 H9_1 0.9500 . ?
N10_1 N11_1 1.402(11) . ?
N11_1 C12_1 1.336(12) . ?
C12_1 O13_1 1.241(11) . ?
C12_1 C15_1 1.514(13) . ?
N14_1 C19_1 1.307(12) . ?
N14_1 C15_1 1.337(12) . ?
C15_1 C16_1 1.380(14) . ?
C16_1 C17_1 1.399(15) . ?
C16_1 H16_1 0.9500 . ?
C17_1 C18_1 1.375(15) . ?
C17_1 H17_1 0.9500 . ?
C18_1 C19_1 1.397(14) . ?
C18_1 H18_1 0.9500 . ?
C19_1 C20_1 1.476(14) . ?
C20_1 O21_1 1.262(12) . ?
C20_1 N22_1 1.350(13) . ?
O21_1 DY1 2.366(7) 95_576 ?
N22_1 N23_1 1.395(10) . ?
N23_1 C24_1 1.284(12) . ?
N23_1 DY1 2.487(8) 95_576 ?
C24_1 C26_1 1.435(16) . ?
C24_1 H24_1 0.9500 . ?
N25_1 C30_1 1.307(15) . ?
N25_1 C26_1 1.320(15) . ?
N25_1 DY1 2.500(10) 95_576 ?
C26_1 C27_1 1.346(17) . ?
C27_1 C28_1 1.402(19) . ?
C27_1 H27_1 0.9500 . ?
C28_1 C29_1 1.31(2) . ?
C28_1 H28_1 0.9500 . ?
C29_1 C30_1 1.36(2) . ?
C29_1 H29_1 0.9500 . ?
C30_1 C31_1 1.53(2) . ?
C31_1 O32_1 1.424(16) . ?
C31_1 H31A_1 0.9900 . ?
C31_1 H31B_1 0.9900 . ?
O32_1 DY1 2.436(8) 95_576 ?
O32_1 H32_1 0.8400 . ?
N1_2 C2_2 1.3900 . ?
N1_2 C6_2 1.3900 . ?
C2_2 C3_2 1.3900 . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.3900 . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.3900 . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.3900 . ?
C5_2 H5_2 0.9500 . ?
C6_2 C7_2 1.443(17) . ?
C7_2 N8_2 1.233(17) . ?
C7_2 H7_2 0.9500 . ?
N8_2 N9_2 1.370(12) . ?
N9_2 C10_2 1.347(14) . ?
N9_2 H9_2 0.8800 . ?
C10_2 O11_2 1.222(12) . ?
C10_2 C13_2 1.497(15) . ?
N12_2 C17_2 1.321(12) . ?
N12_2 C13_2 1.337(13) . ?
C13_2 C14_2 1.381(15) . ?
C14_2 C15_2 1.396(16) . ?
C14_2 H14_2 0.9500 . ?
C15_2 C16_2 1.359(15) . ?
C15_2 H15_2 0.9500 . ?
C16_2 C17_2 1.407(14) . ?
C16_2 H16_2 0.9500 . ?
C17_2 C18_2 1.501(15) . ?
C18_2 O19_2 1.219(13) . ?
C18_2 N20_2 1.344(14) . ?
N20_2 N21_2 1.374(11) . ?
N20_2 H20_2 0.8800 . ?
N21_2 C22_2 1.272(14) . ?
C22_2 C24_2 1.461(13) . ?
C22_2 H22_2 0.9500 . ?
N23_2 C24_2 1.3900 . ?
N23_2 C28_2 1.3900 . ?
C24_2 C25_2 1.3900 . ?
C25_2 C26_2 1.3900 . ?
C25_2 H25_2 0.9500 . ?
C26_2 C27_2 1.3900 . ?
C26_2 H26_2 0.9500 . ?
C27_2 C28_2 1.3900 . ?
C27_2 H27_2 0.9500 . ?
C28_2 H28_2 0.9500 . ?

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
O21_1 DY1 O13_1 72.0(2) 69_775 . ?
O21_1 DY1 O1_1 77.7(2) 69_775 . ?
O13_1 DY1 O1_1 143.2(2) . . ?
O21_1 DY1 O32_1 146.1(3) 69_775 69_775 ?
O13_1 DY1 O32_1 141.3(2) . 69_775 ?
O1_1 DY1 O32_1 72.9(2) . 69_775 ?
O21_1 DY1 N3_1 77.9(3) 69_775 . ?
O13_1 DY1 N3_1 125.3(3) . . ?
O1_1 DY1 N3_1 65.7(3) . . ?
O32_1 DY1 N3_1 75.0(3) 69_775 . ?
O21_1 DY1 O11_2 137.4(2) 69_775 . ?
O13_1 DY1 O11_2 68.7(2) . . ?
O1_1 DY1 O11_2 144.9(2) . . ?
O32_1 DY1 O11_2 73.0(2) 69_775 . ?
N3_1 DY1 O11_2 112.5(3) . . ?
O21_1 DY1 N10_1 73.5(2) 69_775 . ?
O13_1 DY1 N10_1 64.1(3) . . ?
O1_1 DY1 N10_1 125.8(3) . . ?
O32_1 DY1 N10_1 111.2(3) 69_775 . ?
N3_1 DY1 N10_1 64.0(3) . . ?
O11_2 DY1 N10_1 75.0(3) . . ?
O21_1 DY1 N23_1 64.4(3) 69_775 69_775 ?
O13_1 DY1 N23_1 71.1(2) . 69_775 ?
O1_1 DY1 N23_1 77.3(3) . 69_775 ?
O32_1 DY1 N23_1 122.9(3) 69_775 69_775 ?
N3_1 DY1 N23_1 131.7(3) . 69_775 ?
O11_2 DY1 N23_1 115.6(3) . 69_775 ?
N10_1 DY1 N23_1 125.8(3) . 69_775 ?
O21_1 DY1 N25_1 127.5(3) 69_775 69_775 ?
O13_1 DY1 N25_1 98.8(3) . 69_775 ?
O1_1 DY1 N25_1 83.3(3) . 69_775 ?
O32_1 DY1 N25_1 65.3(3) 69_775 69_775 ?
N3_1 DY1 N25_1 135.5(4) . 69_775 ?
O11_2 DY1 N25_1 75.1(3) . 69_775 ?
N10_1 DY1 N25_1 149.5(3) . 69_775 ?
N23_1 DY1 N25_1 63.8(3) 69_775 69_775 ?
N14_1 CU1 N22_1 78.1(3) . . ?
N14_1 CU1 N11_1 78.6(3) . . ?
N22_1 CU1 N11_1 156.7(4) . . ?
N14_1 CU1 CL1 153.1(2) . . ?
N22_1 CU1 CL1 101.7(2) . . ?
N11_1 CU1 CL1 99.1(3) . . ?
N14_1 CU1 O1 106.2(3) . . ?
N22_1 CU1 O1 91.1(3) . . ?
N11_1 CU1 O1 95.4(3) . . ?
CL1 CU1 O1 100.65(19) . . ?
C2_1 O1_1 DY1 120.1(7) . . ?
C2_1 O1_1 H1_1 109.5 . . ?
DY1 O1_1 H1_1 128.8 . . ?
O1_1 C2_1 C4_1 111.0(11) . . ?
O1_1 C2_1 H2A_1 109.4 . . ?
C4_1 C2_1 H2A_1 109.4 . . ?
O1_1 C2_1 H2AB_1 109.4 . . ?
C4_1 C2_1 H2AB_1 109.4 . . ?
H2A_1 C2_1 H2AB_1 108.0 . . ?
C4_1 N3_1 C8_1 118.0(12) . . ?
C4_1 N3_1 DY1 121.0(10) . . ?
C8_1 N3_1 DY1 120.7(8) . . ?
N3_1 C4_1 C5_1 121.4(15) . . ?
N3_1 C4_1 C2_1 115.1(13) . . ?
C5_1 C4_1 C2_1 123.3(14) . . ?
C6_1 C5_1 C4_1 119.7(15) . . ?
C6_1 C5_1 H5_1 120.2 . . ?
C4_1 C5_1 H5_1 120.2 . . ?
C5_1 C6_1 C7_1 119.0(17) . . ?
C5_1 C6_1 H6_1 120.5 . . ?
C7_1 C6_1 H6_1 120.5 . . ?
C8_1 C7_1 C6_1 117.1(16) . . ?
C8_1 C7_1 H7_1 121.5 . . ?
C6_1 C7_1 H7_1 121.5 . . ?
N3_1 C8_1 C7_1 124.0(13) . . ?
N3_1 C8_1 C9_1 116.5(12) . . ?
C7_1 C8_1 C9_1 119.4(14) . . ?
N10_1 C9_1 C8_1 115.1(12) . . ?
N10_1 C9_1 H9_1 122.4 . . ?
C8_1 C9_1 H9_1 122.4 . . ?
C9_1 N10_1 N11_1 119.2(10) . . ?
C9_1 N10_1 DY1 122.6(8) . . ?
N11_1 N10_1 DY1 118.2(6) . . ?
C12_1 N11_1 N10_1 109.8(8) . . ?
C12_1 N11_1 CU1 116.3(7) . . ?
N10_1 N11_1 CU1 133.8(7) . . ?
O13_1 C12_1 N11_1 127.5(10) . . ?
O13_1 C12_1 C15_1 121.6(9) . . ?
N11_1 C12_1 C15_1 111.0(9) . . ?
C12_1 O13_1 DY1 118.9(6) . . ?
C19_1 N14_1 C15_1 118.5(9) . . ?
C19_1 N14_1 CU1 121.2(7) . . ?
C15_1 N14_1 CU1 120.3(7) . . ?
N14_1 C15_1 C16_1 123.5(9) . . ?
N14_1 C15_1 C12_1 113.6(9) . . ?
C16_1 C15_1 C12_1 122.9(9) . . ?
C15_1 C16_1 C17_1 116.7(10) . . ?
C15_1 C16_1 H16_1 121.6 . . ?
C17_1 C16_1 H16_1 121.6 . . ?
C18_1 C17_1 C16_1 120.6(12) . . ?
C18_1 C17_1 H17_1 119.7 . . ?
C16_1 C17_1 H17_1 119.7 . . ?
C17_1 C18_1 C19_1 116.9(11) . . ?
C17_1 C18_1 H18_1 121.5 . . ?
C19_1 C18_1 H18_1 121.5 . . ?
N14_1 C19_1 C18_1 123.7(10) . . ?
N14_1 C19_1 C20_1 113.4(10) . . ?
C18_1 C19_1 C20_1 122.9(10) . . ?
O21_1 C20_1 N22_1 127.1(10) . . ?
O21_1 C20_1 C19_1 120.9(10) . . ?
N22_1 C20_1 C19_1 112.0(10) . . ?
C20_1 O21_1 DY1 118.9(7) . 95_576 ?
C20_1 N22_1 N23_1 109.2(8) . . ?
C20_1 N22_1 CU1 115.3(7) . . ?
N23_1 N22_1 CU1 135.5(7) . . ?
C24_1 N23_1 N22_1 119.5(9) . . ?
C24_1 N23_1 DY1 120.2(7) . 95_576 ?
N22_1 N23_1 DY1 118.4(6) . 95_576 ?
N23_1 C24_1 C26_1 117.9(12) . . ?
N23_1 C24_1 H24_1 121.1 . . ?
C26_1 C24_1 H24_1 121.1 . . ?
C30_1 N25_1 C26_1 120.5(13) . . ?
C30_1 N25_1 DY1 120.4(11) . 95_576 ?
C26_1 N25_1 DY1 119.1(8) . 95_576 ?
N25_1 C26_1 C27_1 120.4(13) . . ?
N25_1 C26_1 C24_1 116.9(12) . . ?
C27_1 C26_1 C24_1 122.6(14) . . ?
C26_1 C27_1 C28_1 118.4(15) . . ?
C26_1 C27_1 H27_1 120.8 . . ?
C28_1 C27_1 H27_1 120.8 . . ?
C29_1 C28_1 C27_1 119.9(16) . . ?
C29_1 C28_1 H28_1 120.0 . . ?
C27_1 C28_1 H28_1 120.0 . . ?
C28_1 C29_1 C30_1 118.8(15) . . ?
C28_1 C29_1 H29_1 120.6 . . ?
C30_1 C29_1 H29_1 120.6 . . ?
N25_1 C30_1 C29_1 121.9(16) . . ?
N25_1 C30_1 C31_1 115.2(14) . . ?
C29_1 C30_1 C31_1 122.8(15) . . ?
O32_1 C31_1 C30_1 113.0(12) . . ?
O32_1 C31_1 H31A_1 109.0 . . ?
C30_1 C31_1 H31A_1 109.0 . . ?
O32_1 C31_1 H31B_1 109.0 . . ?
C30_1 C31_1 H31B_1 109.0 . . ?
H31A_1 C31_1 H31B_1 107.8 . . ?
C31_1 O32_1 DY1 116.4(8) . 95_576 ?
C31_1 O32_1 H32_1 109.5 . . ?
DY1 O32_1 H32_1 91.8 95_576 . ?
C2_2 N1_2 C6_2 120.0 . . ?
C3_2 C2_2 N1_2 120.0 . . ?
C3_2 C2_2 H2_2 120.0 . . ?
N1_2 C2_2 H2_2 120.0 . . ?
C4_2 C3_2 C2_2 120.0 . . ?
C4_2 C3_2 H3_2 120.0 . . ?
C2_2 C3_2 H3_2 120.0 . . ?
C5_2 C4_2 C3_2 120.0 . . ?
C5_2 C4_2 H4_2 120.0 . . ?
C3_2 C4_2 H4_2 120.0 . . ?
C4_2 C5_2 C6_2 120.0 . . ?
C4_2 C5_2 H5_2 120.0 . . ?
C6_2 C5_2 H5_2 120.0 . . ?
C5_2 C6_2 N1_2 120.0 . . ?
C5_2 C6_2 C7_2 122.4(12) . . ?
N1_2 C6_2 C7_2 117.4(12) . . ?
N8_2 C7_2 C6_2 119.0(15) . . ?
N8_2 C7_2 H7_2 120.5 . . ?
C6_2 C7_2 H7_2 120.5 . . ?
C7_2 N8_2 N9_2 117.2(12) . . ?
C10_2 N9_2 N8_2 116.3(10) . . ?
C10_2 N9_2 H9_2 121.8 . . ?
N8_2 N9_2 H9_2 121.8 . . ?
O11_2 C10_2 N9_2 123.8(11) . . ?
O11_2 C10_2 C13_2 122.5(11) . . ?
N9_2 C10_2 C13_2 113.7(10) . . ?
C10_2 O11_2 DY1 134.9(8) . . ?
C17_2 N12_2 C13_2 117.2(9) . . ?
N12_2 C13_2 C14_2 123.7(11) . . ?
N12_2 C13_2 C10_2 117.2(11) . . ?
C14_2 C13_2 C10_2 119.1(11) . . ?
C13_2 C14_2 C15_2 118.4(11) . . ?
C13_2 C14_2 H14_2 120.8 . . ?
C15_2 C14_2 H14_2 120.8 . . ?
C16_2 C15_2 C14_2 118.6(12) . . ?
C16_2 C15_2 H15_2 120.7 . . ?
C14_2 C15_2 H15_2 120.7 . . ?
C15_2 C16_2 C17_2 118.9(11) . . ?
C15_2 C16_2 H16_2 120.5 . . ?
C17_2 C16_2 H16_2 120.5 . . ?
N12_2 C17_2 C16_2 123.2(10) . . ?
N12_2 C17_2 C18_2 118.3(10) . . ?
C16_2 C17_2 C18_2 118.4(11) . . ?
O19_2 C18_2 N20_2 125.5(11) . . ?
O19_2 C18_2 C17_2 122.2(12) . . ?
N20_2 C18_2 C17_2 112.4(11) . . ?
C18_2 N20_2 N21_2 116.5(10) . . ?
C18_2 N20_2 H20_2 121.8 . . ?
N21_2 N20_2 H20_2 121.8 . . ?
C22_2 N21_2 N20_2 113.5(10) . . ?
N21_2 C22_2 C24_2 118.3(12) . . ?
N21_2 C22_2 H22_2 120.9 . . ?
C24_2 C22_2 H22_2 120.9 . . ?
C24_2 N23_2 C28_2 120.0 . . ?
C25_2 C24_2 N23_2 120.0 . . ?
C25_2 C24_2 C22_2 116.7(10) . . ?
N23_2 C24_2 C22_2 123.3(10) . . ?
C26_2 C25_2 C24_2 120.0 . . ?
C26_2 C25_2 H25_2 120.0 . . ?
C24_2 C25_2 H25_2 120.0 . . ?
C25_2 C26_2 C27_2 120.0 . . ?
C25_2 C26_2 H26_2 120.0 . . ?
C27_2 C26_2 H26_2 120.0 . . ?
C28_2 C27_2 C26_2 120.0 . . ?
C28_2 C27_2 H27_2 120.0 . . ?
C26_2 C27_2 H27_2 120.0 . . ?
C27_2 C28_2 N23_2 120.0 . . ?
C27_2 C28_2 H28_2 120.0 . . ?
N23_2 C28_2 H28_2 120.0 . . ?

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_1 C2_1 C4_1 -28.0(14) . . . . ?
C8_1 N3_1 C4_1 C5_1 0(2) . . . . ?
DY1 N3_1 C4_1 C5_1 -174.1(11) . . . . ?
C8_1 N3_1 C4_1 C2_1 -176.0(12) . . . . ?
DY1 N3_1 C4_1 C2_1 10.3(16) . . . . ?
O1_1 C2_1 C4_1 N3_1 10.9(17) . . . . ?
O1_1 C2_1 C4_1 C5_1 -164.7(14) . . . . ?
N3_1 C4_1 C5_1 C6_1 7(3) . . . . ?
C2_1 C4_1 C5_1 C6_1 -177.8(18) . . . . ?
C4_1 C5_1 C6_1 C7_1 -11(3) . . . . ?
C5_1 C6_1 C7_1 C8_1 8(3) . . . . ?
C4_1 N3_1 C8_1 C7_1 -2(2) . . . . ?
DY1 N3_1 C8_1 C7_1 171.8(12) . . . . ?
C4_1 N3_1 C8_1 C9_1 173.7(11) . . . . ?
DY1 N3_1 C8_1 C9_1 -12.6(15) . . . . ?
C6_1 C7_1 C8_1 N3_1 -2(3) . . . . ?
C6_1 C7_1 C8_1 C9_1 -177.5(15) . . . . ?
N3_1 C8_1 C9_1 N10_1 7.2(17) . . . . ?
C7_1 C8_1 C9_1 N10_1 -177.0(13) . . . . ?
C8_1 C9_1 N10_1 N11_1 -176.2(9) . . . . ?
C8_1 C9_1 N10_1 DY1 1.3(14) . . . . ?
C9_1 N10_1 N11_1 C12_1 167.4(9) . . . . ?
DY1 N10_1 N11_1 C12_1 -10.2(9) . . . . ?
C9_1 N10_1 N11_1 CU1 -16.0(13) . . . . ?
DY1 N10_1 N11_1 CU1 166.3(5) . . . . ?
N10_1 N11_1 C12_1 O13_1 1.4(13) . . . . ?
CU1 N11_1 C12_1 O13_1 -175.9(7) . . . . ?
N10_1 N11_1 C12_1 C15_1 -178.8(7) . . . . ?
CU1 N11_1 C12_1 C15_1 3.9(10) . . . . ?
N11_1 C12_1 O13_1 DY1 8.6(13) . . . . ?
C15_1 C12_1 O13_1 DY1 -171.2(6) . . . . ?
C19_1 N14_1 C15_1 C16_1 -0.4(14) . . . . ?
CU1 N14_1 C15_1 C16_1 -178.2(8) . . . . ?
C19_1 N14_1 C15_1 C12_1 -177.7(8) . . . . ?
CU1 N14_1 C15_1 C12_1 4.5(10) . . . . ?
O13_1 C12_1 C15_1 N14_1 174.5(8) . . . . ?
N11_1 C12_1 C15_1 N14_1 -5.3(11) . . . . ?
O13_1 C12_1 C15_1 C16_1 -2.8(14) . . . . ?
N11_1 C12_1 C15_1 C16_1 177.4(9) . . . . ?
N14_1 C15_1 C16_1 C17_1 1.7(16) . . . . ?
C12_1 C15_1 C16_1 C17_1 178.8(10) . . . . ?
C15_1 C16_1 C17_1 C18_1 -3.0(18) . . . . ?
C16_1 C17_1 C18_1 C19_1 2.9(18) . . . . ?
C15_1 N14_1 C19_1 C18_1 0.3(14) . . . . ?
CU1 N14_1 C19_1 C18_1 178.1(8) . . . . ?
C15_1 N14_1 C19_1 C20_1 -179.4(8) . . . . ?
CU1 N14_1 C19_1 C20_1 -1.7(11) . . . . ?
C17_1 C18_1 C19_1 N14_1 -1.6(17) . . . . ?
C17_1 C18_1 C19_1 C20_1 178.1(10) . . . . ?
N14_1 C19_1 C20_1 O21_1 -178.9(8) . . . . ?
C18_1 C19_1 C20_1 O21_1 1.4(15) . . . . ?
N14_1 C19_1 C20_1 N22_1 2.4(12) . . . . ?
C18_1 C19_1 C20_1 N22_1 -177.3(9) . . . . ?
N22_1 C20_1 O21_1 DY1 11.8(13) . . . 95_576 ?
C19_1 C20_1 O21_1 DY1 -166.7(6) . . . 95_576 ?
O21_1 C20_1 N22_1 N23_1 -0.5(13) . . . . ?
C19_1 C20_1 N22_1 N23_1 178.1(7) . . . . ?
O21_1 C20_1 N22_1 CU1 179.3(8) . . . . ?
C19_1 C20_1 N22_1 CU1 -2.1(10) . . . . ?
C20_1 N22_1 N23_1 C24_1 -175.2(8) . . . . ?
CU1 N22_1 N23_1 C24_1 5.0(13) . . . . ?
C20_1 N22_1 N23_1 DY1 -10.4(9) . . . 95_576 ?
CU1 N22_1 N23_1 DY1 169.9(4) . . . 95_576 ?
N22_1 N23_1 C24_1 C26_1 177.4(8) . . . . ?
DY1 N23_1 C24_1 C26_1 12.9(12) 95_576 . . . ?
C30_1 N25_1 C26_1 C27_1 -2.5(18) . . . . ?
DY1 N25_1 C26_1 C27_1 173.6(9) 95_576 . . . ?
C30_1 N25_1 C26_1 C24_1 173.6(10) . . . . ?
DY1 N25_1 C26_1 C24_1 -10.3(13) 95_576 . . . ?
N23_1 C24_1 C26_1 N25_1 -1.5(15) . . . . ?
N23_1 C24_1 C26_1 C27_1 174.5(11) . . . . ?
N25_1 C26_1 C27_1 C28_1 0.4(19) . . . . ?
C24_1 C26_1 C27_1 C28_1 -175.5(12) . . . . ?
C26_1 C27_1 C28_1 C29_1 3(2) . . . . ?
C27_1 C28_1 C29_1 C30_1 -3(2) . . . . ?
C26_1 N25_1 C30_1 C29_1 1.8(19) . . . . ?
DY1 N25_1 C30_1 C29_1 -174.2(10) 95_576 . . . ?
C26_1 N25_1 C30_1 C31_1 -175.3(11) . . . . ?
DY1 N25_1 C30_1 C31_1 8.7(15) 95_576 . . . ?
C28_1 C29_1 C30_1 N25_1 1(2) . . . . ?
C28_1 C29_1 C30_1 C31_1 178.0(14) . . . . ?
N25_1 C30_1 C31_1 O32_1 16.1(17) . . . . ?
C29_1 C30_1 C31_1 O32_1 -161.0(12) . . . . ?
C30_1 C31_1 O32_1 DY1 -33.7(14) . . . 95_576 ?
C6_2 N1_2 C2_2 C3_2 0.0 . . . . ?
N1_2 C2_2 C3_2 C4_2 0.0 . . . . ?
C2_2 C3_2 C4_2 C5_2 0.0 . . . . ?
C3_2 C4_2 C5_2 C6_2 0.0 . . . . ?
C4_2 C5_2 C6_2 N1_2 0.0 . . . . ?
C4_2 C5_2 C6_2 C7_2 -175.0(15) . . . . ?
C2_2 N1_2 C6_2 C5_2 0.0 . . . . ?
C2_2 N1_2 C6_2 C7_2 175.2(15) . . . . ?
C5_2 C6_2 C7_2 N8_2 176.0(13) . . . . ?
N1_2 C6_2 C7_2 N8_2 1(2) . . . . ?
C6_2 C7_2 N8_2 N9_2 173.2(13) . . . . ?
C7_2 N8_2 N9_2 C10_2 179.2(14) . . . . ?
N8_2 N9_2 C10_2 O11_2 -3.0(17) . . . . ?
N8_2 N9_2 C10_2 C13_2 -180.0(9) . . . . ?
N9_2 C10_2 O11_2 DY1 -60.8(15) . . . . ?
C13_2 C10_2 O11_2 DY1 116.0(11) . . . . ?
C17_2 N12_2 C13_2 C14_2 -1.2(15) . . . . ?
C17_2 N12_2 C13_2 C10_2 177.0(8) . . . . ?
O11_2 C10_2 C13_2 N12_2 -158.7(10) . . . . ?
N9_2 C10_2 C13_2 N12_2 18.4(13) . . . . ?
O11_2 C10_2 C13_2 C14_2 19.5(16) . . . . ?
N9_2 C10_2 C13_2 C14_2 -163.4(10) . . . . ?
N12_2 C13_2 C14_2 C15_2 0.3(16) . . . . ?
C10_2 C13_2 C14_2 C15_2 -177.8(10) . . . . ?
C13_2 C14_2 C15_2 C16_2 1.0(17) . . . . ?
C14_2 C15_2 C16_2 C17_2 -1.3(16) . . . . ?
C13_2 N12_2 C17_2 C16_2 0.8(14) . . . . ?
C13_2 N12_2 C17_2 C18_2 -175.2(8) . . . . ?
C15_2 C16_2 C17_2 N12_2 0.5(15) . . . . ?
C15_2 C16_2 C17_2 C18_2 176.5(9) . . . . ?
N12_2 C17_2 C18_2 O19_2 168.8(9) . . . . ?
C16_2 C17_2 C18_2 O19_2 -7.4(14) . . . . ?
N12_2 C17_2 C18_2 N20_2 -11.6(12) . . . . ?
C16_2 C17_2 C18_2 N20_2 172.2(8) . . . . ?
O19_2 C18_2 N20_2 N21_2 -0.4(14) . . . . ?
C17_2 C18_2 N20_2 N21_2 180.0(7) . . . . ?
C18_2 N20_2 N21_2 C22_2 -178.3(9) . . . . ?
N20_2 N21_2 C22_2 C24_2 -177.7(8) . . . . ?
C28_2 N23_2 C24_2 C25_2 0.0 . . . . ?
C28_2 N23_2 C24_2 C22_2 179.4(8) . . . . ?
N21_2 C22_2 C24_2 C25_2 178.8(8) . . . . ?
N21_2 C22_2 C24_2 N23_2 -0.6(13) . . . . ?
N23_2 C24_2 C25_2 C26_2 0.0 . . . . ?
C22_2 C24_2 C25_2 C26_2 -179.5(8) . . . . ?
C24_2 C25_2 C26_2 C27_2 0.0 . . . . ?
C25_2 C26_2 C27_2 C28_2 0.0 . . . . ?
C26_2 C27_2 C28_2 N23_2 0.0 . . . . ?
C24_2 N23_2 C28_2 C27_2 0.0 . . . . ?

_refine_diff_density_max         1.110
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.085



# start Validation Reply Form
_vrf_PLAT201_2_sq                
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 1 Report
RESPONSE: Non-coordinating anions and solvent molecules were refined 
isotropically.
;
_vrf_PLAT306_2_sq                
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O2 Check 
RESPONSE: The crystal has a huge solvent accessible volume of 54% for the unit
 cell, which contains highly disordered anions and/or solvents. Thus no 
H-atoms was added to the Oxygen.
;
# end Validation Reply Form
