# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_Dy4-jwu56_sq
_database_code_depnum_ccdc_archive 'CCDC 2103370'
loop_
_audit_author_name
_audit_author_address
'Sebastian Dechert'
;University of Goettingen
Germany
;
_audit_update_record             
;
2021-08-16 deposited with the CCDC.	2021-11-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H102 Dy4 N18 O16 4+, 4(Cl O4 -)'
_chemical_formula_sum            'C72 H102 Cl4 Dy4 N18 O32'
_chemical_formula_weight         2523.51

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.0320(2)
_cell_length_b                   16.1940(3)
_cell_length_c                   25.7815(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.4540(10)
_cell_angle_gamma                90
_cell_volume                     5821.31(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    84214
_cell_measurement_theta_min      1.488
_cell_measurement_theta_max      26.790

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_F_000             2496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    2.700
_shelx_estimated_absorpt_T_min   0.345
_shelx_estimated_absorpt_T_max   0.688
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5310
_exptl_absorpt_correction_T_max  0.8436
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            84214
_diffrn_reflns_av_unetI/netI     0.0137
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.488
_diffrn_reflns_theta_max         26.790
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12347
_reflns_number_gt                11100
_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       'X-AREA (Stoe & Cie, 2015)'
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2015)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2015)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2012)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0262P)²+7.5008P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12347
_refine_ls_number_parameters     636
_refine_ls_number_restraints     119
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0235
_refine_ls_wR_factor_ref         0.0584
_refine_ls_wR_factor_gt          0.0569
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.006
_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 0.39815(2) 0.57701(2) 0.50248(2) 0.02778(4) Uani 1 1 d . . . . .
Dy2 Dy 0.30729(2) 0.36579(2) 0.46844(2) 0.03015(4) Uani 1 1 d . . . . .
O1 O 0.28246(13) 0.68972(13) 0.52014(9) 0.0412(5) Uani 1 1 d . . . . .
O2 O 0.26743(16) 0.78691(15) 0.58588(10) 0.0562(6) Uani 1 1 d . . . . .
O3 O 0.31945(13) 0.61021(13) 0.40912(8) 0.0374(4) Uani 1 1 d . . . . .
O4 O 0.32556(16) 0.72638(14) 0.35513(9) 0.0493(5) Uani 1 1 d . . . . .
O5 O 0.44026(12) 0.45620(11) 0.46278(7) 0.0280(4) Uani 1 1 d D . . . .
H5 H 0.454(3) 0.462(3) 0.4341(9) 0.080 Uiso 1 1 d D U . . .
O6 O 0.26861(12) 0.49311(12) 0.49668(8) 0.0325(4) Uani 1 1 d D . . . .
H6 H 0.227(2) 0.498(3) 0.5158(14) 0.080 Uiso 1 1 d D U . . .
O7 O 0.40298(14) 0.54520(14) 0.59172(8) 0.0405(5) Uani 1 1 d . . . . .
O8 O 0.28103(15) 0.39094(15) 0.37940(8) 0.0458(5) Uani 1 1 d . . . . .
N1 N 0.46478(16) 0.70271(15) 0.54277(10) 0.0356(5) Uani 1 1 d . . . . .
N2 N 0.55905(16) 0.71866(15) 0.55257(10) 0.0361(5) Uani 1 1 d . . . . .
N3 N 0.73402(17) 0.77941(16) 0.56085(10) 0.0392(5) Uani 1 1 d . . . . .
N4 N 0.87390(17) 0.65758(17) 0.55353(11) 0.0429(6) Uani 1 1 d D . . . .
H4 H 0.894(3) 0.6074(18) 0.5726(15) 0.080 Uiso 1 1 d D U . . .
N5 N 0.77526(16) 0.68617(16) 0.45550(10) 0.0381(5) Uani 1 1 d . . . . .
N6 N 0.59151(15) 0.64801(14) 0.45004(9) 0.0320(5) Uani 1 1 d . . . . .
N7 N 0.49667(15) 0.63437(14) 0.43965(9) 0.0315(5) Uani 1 1 d . . . . .
N8 N 0.3861(2) 0.5264(2) 0.67616(11) 0.0588(8) Uani 1 1 d . . . . .
N9 N 0.2240(3) 0.3570(2) 0.29684(11) 0.0609(8) Uani 1 1 d . . . . .
C1 C 0.4797(2) 0.83846(18) 0.56063(12) 0.0385(6) Uani 1 1 d . . . . .
C2 C 0.4167(2) 0.77327(18) 0.54723(12) 0.0373(6) Uani 1 1 d . . . . .
C3 C 0.5696(2) 0.79972(18) 0.56376(12) 0.0372(6) Uani 1 1 d . . . . .
C4 C 0.4578(2) 0.92666(19) 0.56715(13) 0.0432(7) Uani 1 1 d . . . . .
C5 C 0.3894(3) 0.9658(2) 0.53253(15) 0.0579(9) Uani 1 1 d . . . . .
H5A H 0.355866 0.935645 0.504594 0.070 Uiso 1 1 calc R U . . .
C6 C 0.3701(4) 1.0487(3) 0.53871(19) 0.0759(13) Uani 1 1 d . . . . .
H6A H 0.322177 1.074749 0.515286 0.091 Uiso 1 1 calc R U . . .
C7 C 0.4182(4) 1.0934(2) 0.5775(2) 0.0790(14) Uani 1 1 d . . . . .
H7A H 0.404909 1.150620 0.580740 0.095 Uiso 1 1 calc R U . . .
C8 C 0.4866(3) 1.0559(2) 0.61247(19) 0.0705(12) Uani 1 1 d . . . . .
H8 H 0.520018 1.087062 0.639994 0.085 Uiso 1 1 calc R U . . .
C9 C 0.5063(3) 0.9725(2) 0.60717(15) 0.0537(8) Uani 1 1 d . . . . .
H9 H 0.553416 0.946660 0.631152 0.064 Uiso 1 1 calc R U . . .
C10 C 0.3089(2) 0.77021(19) 0.54032(13) 0.0430(7) Uani 1 1 d . . . . .
H10 H 0.285142 0.812149 0.513474 0.052 Uiso 1 1 calc R U . . .
C11 C 0.2992(3) 0.7347(3) 0.62962(16) 0.0731(12) Uani 1 1 d . . . . .
H11A H 0.273982 0.755784 0.660993 0.110 Uiso 1 1 calc R U . . .
H11B H 0.369486 0.734522 0.635104 0.110 Uiso 1 1 calc R U . . .
H11C H 0.275892 0.678363 0.622547 0.110 Uiso 1 1 calc R U . . .
C12 C 0.1792(2) 0.6830(3) 0.50966(18) 0.0637(10) Uani 1 1 d . . . . .
H12A H 0.154153 0.730226 0.488638 0.096 Uiso 1 1 calc R U . . .
H12B H 0.150905 0.682367 0.542719 0.096 Uiso 1 1 calc R U . . .
H12C H 0.162673 0.631700 0.490527 0.096 Uiso 1 1 calc R U . . .
C13 C 0.6681(2) 0.82912(19) 0.57128(12) 0.0405(7) Uani 1 1 d . . . . .
H13 H 0.682989 0.883451 0.583532 0.049 Uiso 1 1 calc R U . . .
C14 C 0.8345(2) 0.8058(2) 0.56744(14) 0.0455(7) Uani 1 1 d . . . . .
H14A H 0.843473 0.850632 0.593651 0.055 Uiso 1 1 calc R U . . .
H14B H 0.852717 0.827128 0.533944 0.055 Uiso 1 1 calc R U . . .
C15 C 0.8970(2) 0.7326(2) 0.58534(13) 0.0473(8) Uani 1 1 d . . . . .
H15A H 0.965057 0.747343 0.583617 0.057 Uiso 1 1 calc R U . . .
H15B H 0.889040 0.720281 0.622218 0.057 Uiso 1 1 calc R U . . .
C16 C 0.9251(2) 0.6510(2) 0.50643(14) 0.0514(8) Uani 1 1 d . . . . .
H16A H 0.926946 0.592313 0.495770 0.062 Uiso 1 1 calc R U . . .
H16B H 0.992144 0.669813 0.515193 0.062 Uiso 1 1 calc R U . . .
C17 C 0.8787(2) 0.7013(2) 0.46122(13) 0.0488(8) Uani 1 1 d . . . . .
H17A H 0.891557 0.760771 0.467697 0.059 Uiso 1 1 calc R U . . .
H17B H 0.905635 0.685536 0.428758 0.059 Uiso 1 1 calc R U . . .
C18 C 0.7278(2) 0.69253(17) 0.41075(12) 0.0372(6) Uani 1 1 d . . . . .
H18 H 0.758386 0.707208 0.380993 0.045 Uiso 1 1 calc R U . . .
C19 C 0.62474(19) 0.67652(17) 0.40650(11) 0.0335(6) Uani 1 1 d . . . . .
C20 C 0.5500(2) 0.68215(17) 0.36538(11) 0.0347(6) Uani 1 1 d . . . . .
C21 C 0.47082(19) 0.65405(17) 0.38934(11) 0.0337(6) Uani 1 1 d . . . . .
C22 C 0.5566(2) 0.71107(19) 0.31172(12) 0.0396(6) Uani 1 1 d . . . . .
C23 C 0.6181(2) 0.7750(2) 0.30206(14) 0.0505(8) Uani 1 1 d . . . . .
H23 H 0.654748 0.801598 0.330478 0.061 Uiso 1 1 calc R U . . .
C24 C 0.6268(3) 0.8006(2) 0.25104(15) 0.0615(10) Uani 1 1 d . . . . .
H24 H 0.668445 0.845014 0.245093 0.074 Uiso 1 1 calc R U . . .
C25 C 0.5754(3) 0.7618(3) 0.20933(14) 0.0599(10) Uani 1 1 d . . . . .
H25 H 0.582806 0.778151 0.174627 0.072 Uiso 1 1 calc R U . . .
C26 C 0.5132(3) 0.6993(3) 0.21836(14) 0.0573(9) Uani 1 1 d . . . . .
H26 H 0.476634 0.673026 0.189762 0.069 Uiso 1 1 calc R U . . .
C27 C 0.5033(2) 0.6741(2) 0.26904(12) 0.0468(7) Uani 1 1 d . . . . .
H27 H 0.459674 0.631018 0.274653 0.056 Uiso 1 1 calc R U . . .
C28 C 0.3663(2) 0.64897(19) 0.36901(11) 0.0376(6) Uani 1 1 d . . . . .
H28 H 0.359293 0.612583 0.337469 0.045 Uiso 1 1 calc R U . . .
C29 C 0.3320(3) 0.7857(2) 0.39654(16) 0.0608(10) Uani 1 1 d . . . . .
H29A H 0.310877 0.839731 0.382536 0.091 Uiso 1 1 calc R U . . .
H29B H 0.398596 0.789486 0.412530 0.091 Uiso 1 1 calc R U . . .
H29C H 0.290937 0.768413 0.422909 0.091 Uiso 1 1 calc R U . . .
C30 C 0.2204(2) 0.5924(2) 0.38998(15) 0.0544(9) Uani 1 1 d . . . . .
H30A H 0.217712 0.565706 0.355717 0.082 Uiso 1 1 calc R U . . .
H30B H 0.183696 0.643936 0.386803 0.082 Uiso 1 1 calc R U . . .
H30C H 0.192980 0.555389 0.414471 0.082 Uiso 1 1 calc R U . . .
C31 C 0.3565(2) 0.5208(2) 0.62668(13) 0.0438(7) Uani 1 1 d . . . . .
H31 H 0.295518 0.496595 0.616806 0.053 Uiso 1 1 calc R U . . .
C32 C 0.4790(4) 0.5621(4) 0.69352(18) 0.109(2) Uani 1 1 d . . . . .
H32A H 0.470239 0.614577 0.711288 0.164 Uiso 1 1 calc R U . . .
H32B H 0.514136 0.571796 0.663304 0.164 Uiso 1 1 calc R U . . .
H32C H 0.515574 0.523976 0.717708 0.164 Uiso 1 1 calc R U . . .
C33 C 0.3269(4) 0.4992(4) 0.71591(17) 0.0930(18) Uani 1 1 d . . . . .
H33A H 0.318501 0.544981 0.739860 0.139 Uiso 1 1 calc R U . . .
H33B H 0.358383 0.452958 0.735462 0.139 Uiso 1 1 calc R U . . .
H33C H 0.264126 0.481491 0.699145 0.139 Uiso 1 1 calc R U . . .
C34 C 0.2870(3) 0.3525(2) 0.33781(14) 0.0591(9) Uani 1 1 d . . . . .
H34 H 0.341044 0.317751 0.336033 0.071 Uiso 1 1 calc R U . . .
C35 C 0.2359(5) 0.3131(3) 0.24918(18) 0.110(2) Uani 1 1 d . . . . .
H35A H 0.235074 0.352532 0.220287 0.165 Uiso 1 1 calc R U . . .
H35B H 0.183480 0.273406 0.241712 0.165 Uiso 1 1 calc R U . . .
H35C H 0.297329 0.283653 0.253210 0.165 Uiso 1 1 calc R U . . .
C36 C 0.1392(3) 0.4096(3) 0.29562(18) 0.0747(12) Uani 1 1 d . . . . .
H36A H 0.143320 0.454009 0.270125 0.112 Uiso 1 1 calc R U . . .
H36B H 0.135905 0.433594 0.330273 0.112 Uiso 1 1 calc R U . . .
H36C H 0.081558 0.376581 0.285635 0.112 Uiso 1 1 calc R U . . .
Cl1A Cl 0.07556(13) 0.50870(11) 0.61204(7) 0.0540(4) Uani 0.879(5) 1 d D . P A
1
O11A O 0.1195(3) 0.5247(3) 0.56627(16) 0.0867(13) Uani 0.879(5) 1 d D . P A 1
O12A O 0.0834(6) 0.5758(3) 0.6428(3) 0.179(3) Uani 0.879(5) 1 d D . P A 1
O13A O 0.1201(3) 0.4379(2) 0.63656(17) 0.0925(13) Uani 0.879(5) 1 d D . P A 1
O14A O -0.0210(3) 0.4893(3) 0.5978(2) 0.128(2) Uani 0.879(5) 1 d D . P A 1
Cl1B Cl 0.0522(10) 0.4955(9) 0.6046(6) 0.0540(4) Uani 0.121(5) 1 d D . P A 2
O11B O 0.1404(14) 0.487(2) 0.5856(11) 0.0867(13) Uani 0.121(5) 1 d D . P A 2
O12B O 0.047(3) 0.5678(15) 0.6313(15) 0.179(3) Uani 0.121(5) 1 d D . P A 2
O13B O 0.042(2) 0.4282(14) 0.6380(10) 0.0925(13) Uani 0.121(5) 1 d D . P A 2
O14B O -0.0216(15) 0.491(2) 0.5643(11) 0.128(2) Uani 0.121(5) 1 d D . P A 2
Cl2A Cl 0.7923(4) 0.9573(3) 0.69526(18) 0.0699(5) Uani 0.318(3) 1 d D . P B 3
O21A O 0.7619(16) 0.8731(10) 0.6894(11) 0.137(3) Uani 0.318(3) 1 d D . P B 3
O22A O 0.7166(15) 1.0069(18) 0.6716(14) 0.1083(15) Uani 0.318(3) 1 d D . P B 3
O23A O 0.802(2) 0.975(2) 0.7500(7) 0.111(3) Uani 0.318(3) 1 d D . P B 3
O24A O 0.8768(9) 0.9694(10) 0.6754(8) 0.179(3) Uani 0.318(3) 1 d D . P B 3
Cl2B Cl 0.75826(16) 0.93374(13) 0.70806(8) 0.0699(5) Uani 0.682(3) 1 d D . P B
4
O21B O 0.8046(7) 0.8739(5) 0.6824(4) 0.137(3) Uani 0.682(3) 1 d D . P B 4
O22B O 0.7225(7) 0.9995(8) 0.6761(7) 0.1083(15) Uani 0.682(3) 1 d D . P B 4
O23B O 0.8122(9) 0.9632(10) 0.7532(3) 0.111(3) Uani 0.682(3) 1 d D . P B 4
O24B O 0.6722(5) 0.8963(5) 0.7243(4) 0.179(3) Uani 0.682(3) 1 d D . P B 4


_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 O6 2.2608(18) . ?
Dy1 O5 2.3152(18) . ?
Dy1 O7 2.351(2) . ?
Dy1 O5 2.4034(17) 3_666 ?
Dy1 N1 2.424(2) . ?
Dy1 N7 2.429(2) . ?
Dy1 O1 2.5179(19) . ?
Dy1 O3 2.5892(19) . ?
Dy1 Dy2 3.72071(18) . ?
Dy1 Dy1 3.8066(2) 3_666 ?
Dy2 O6 2.2726(19) . ?
Dy2 O8 2.320(2) . ?
Dy2 O5 2.3890(18) . ?
Dy2 N6 2.411(2) 3_666 ?
Dy2 N2 2.431(2) 3_666 ?
Dy2 N3 2.517(2) 3_666 ?
Dy2 N5 2.531(2) 3_666 ?
Dy2 N4 2.570(2) 3_666 ?
O1 C10 1.437(4) . ?
O1 C12 1.448(4) . ?
O2 C10 1.395(4) . ?
O2 C11 1.439(5) . ?
O3 C28 1.431(3) . ?
O3 C30 1.450(3) . ?
O4 C28 1.407(4) . ?
O4 C29 1.431(5) . ?
O7 C31 1.235(4) . ?
O8 C34 1.250(4) . ?
N1 C2 1.338(4) . ?
N1 N2 1.344(3) . ?
N2 C3 1.349(4) . ?
N3 C13 1.277(4) . ?
N3 C14 1.465(4) . ?
N4 C15 1.481(4) . ?
N4 C16 1.483(4) . ?
N5 C18 1.270(4) . ?
N5 C17 1.463(3) . ?
N6 C19 1.345(3) . ?
N6 N7 1.346(3) . ?
N7 C21 1.345(3) . ?
N8 C31 1.300(4) . ?
N8 C32 1.451(6) . ?
N8 C33 1.457(5) . ?
N9 C34 1.301(5) . ?
N9 C35 1.445(5) . ?
N9 C36 1.461(6) . ?
C1 C2 1.395(4) . ?
C1 C3 1.403(4) . ?
C1 C4 1.475(4) . ?
C2 C10 1.504(4) . ?
C3 C13 1.454(4) . ?
C4 C9 1.386(5) . ?
C4 C5 1.388(5) . ?
C5 C6 1.383(5) . ?
C6 C7 1.352(7) . ?
C7 C8 1.381(7) . ?
C8 C9 1.389(5) . ?
C14 C15 1.516(5) . ?
C16 C17 1.509(5) . ?
C18 C19 1.462(4) . ?
C19 C20 1.408(4) . ?
C20 C21 1.406(4) . ?
C20 C22 1.473(4) . ?
C21 C28 1.504(4) . ?
C22 C23 1.388(4) . ?
C22 C27 1.394(5) . ?
C23 C24 1.398(5) . ?
C24 C25 1.378(6) . ?
C25 C26 1.373(5) . ?
C26 C27 1.390(4) . ?
Cl1A O12A 1.342(4) . ?
Cl1A O14A 1.399(4) . ?
Cl1A O11A 1.415(4) . ?
Cl1A O13A 1.420(4) . ?
Cl1B O12B 1.364(15) . ?
Cl1B O14B 1.384(15) . ?
Cl1B O11B 1.390(14) . ?
Cl1B O13B 1.406(14) . ?
Cl2A O24A 1.357(11) . ?
Cl2A O22A 1.414(13) . ?
Cl2A O23A 1.431(13) . ?
Cl2A O21A 1.432(13) . ?
Cl2B O21B 1.376(6) . ?
Cl2B O23B 1.398(8) . ?
Cl2B O22B 1.404(8) . ?
Cl2B O24B 1.454(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Dy1 O5 72.92(6) . . ?
O6 Dy1 O7 82.39(7) . . ?
O5 Dy1 O7 105.47(7) . . ?
O6 Dy1 O5 127.44(7) . 3_666 ?
O5 Dy1 O5 72.46(7) . 3_666 ?
O7 Dy1 O5 70.37(6) . 3_666 ?
O6 Dy1 N1 143.26(7) . . ?
O5 Dy1 N1 142.52(7) . . ?
O7 Dy1 N1 78.31(8) . . ?
O5 Dy1 N1 74.10(7) 3_666 . ?
O6 Dy1 N7 134.37(7) . . ?
O5 Dy1 N7 80.54(7) . . ?
O7 Dy1 N7 141.29(7) . . ?
O5 Dy1 N7 75.54(7) 3_666 . ?
N1 Dy1 N7 75.15(8) . . ?
O6 Dy1 O1 85.28(7) . . ?
O5 Dy1 O1 153.41(6) . . ?
O7 Dy1 O1 86.00(7) . . ?
O5 Dy1 O1 134.05(6) 3_666 . ?
N1 Dy1 O1 62.57(7) . . ?
N7 Dy1 O1 105.67(7) . . ?
O6 Dy1 O3 78.91(7) . . ?
O5 Dy1 O3 82.41(6) . . ?
O7 Dy1 O3 156.56(6) . . ?
O5 Dy1 O3 132.75(6) 3_666 . ?
N1 Dy1 O3 109.12(7) . . ?
N7 Dy1 O3 61.05(6) . . ?
O1 Dy1 O3 78.54(7) . . ?
O6 Dy1 Dy2 34.95(5) . . ?
O5 Dy1 Dy2 38.43(4) . . ?
O7 Dy1 Dy2 90.05(5) . . ?
O5 Dy1 Dy2 99.56(4) 3_666 . ?
N1 Dy1 Dy2 168.04(6) . . ?
N7 Dy1 Dy2 113.57(5) . . ?
O1 Dy1 Dy2 119.89(4) . . ?
O3 Dy1 Dy2 82.68(5) . . ?
O6 Dy1 Dy1 101.84(5) . 3_666 ?
O5 Dy1 Dy1 37.02(4) . 3_666 ?
O7 Dy1 Dy1 87.14(5) . 3_666 ?
O5 Dy1 Dy1 35.45(4) 3_666 3_666 ?
N1 Dy1 Dy1 108.04(5) . 3_666 ?
N7 Dy1 Dy1 75.07(5) . 3_666 ?
O1 Dy1 Dy1 169.38(5) . 3_666 ?
O3 Dy1 Dy1 110.38(5) . 3_666 ?
Dy2 Dy1 Dy1 68.184(4) . 3_666 ?
O6 Dy2 O8 98.08(8) . . ?
O6 Dy2 O5 71.33(6) . . ?
O8 Dy2 O5 82.54(7) . . ?
O6 Dy2 N6 86.75(7) . 3_666 ?
O8 Dy2 N6 153.05(8) . 3_666 ?
O5 Dy2 N6 73.90(7) . 3_666 ?
O6 Dy2 N2 143.11(7) . 3_666 ?
O8 Dy2 N2 85.35(8) . 3_666 ?
O5 Dy2 N2 72.77(7) . 3_666 ?
N6 Dy2 N2 75.44(8) 3_666 3_666 ?
O6 Dy2 N3 152.66(7) . 3_666 ?
O8 Dy2 N3 82.04(8) . 3_666 ?
O5 Dy2 N3 135.17(7) . 3_666 ?
N6 Dy2 N3 105.55(8) 3_666 3_666 ?
N2 Dy2 N3 64.22(8) 3_666 3_666 ?
O6 Dy2 N5 84.66(7) . 3_666 ?
O8 Dy2 N5 142.13(8) . 3_666 ?
O5 Dy2 N5 132.82(7) . 3_666 ?
N6 Dy2 N5 64.52(7) 3_666 3_666 ?
N2 Dy2 N5 114.67(8) 3_666 3_666 ?
N3 Dy2 N5 79.15(8) 3_666 3_666 ?
O6 Dy2 N4 86.46(7) . 3_666 ?
O8 Dy2 N4 76.38(8) . 3_666 ?
O5 Dy2 N4 146.81(8) . 3_666 ?
N6 Dy2 N4 130.51(8) 3_666 3_666 ?
N2 Dy2 N4 129.56(8) 3_666 3_666 ?
N3 Dy2 N4 66.90(8) 3_666 3_666 ?
N5 Dy2 N4 66.06(8) 3_666 3_666 ?
O6 Dy2 Dy1 34.74(4) . . ?
O8 Dy2 Dy1 94.82(6) . . ?
O5 Dy2 Dy1 37.04(4) . . ?
N6 Dy2 Dy1 74.16(5) 3_666 . ?
N2 Dy2 Dy1 108.50(5) 3_666 . ?
N3 Dy2 Dy1 172.18(6) 3_666 . ?
N5 Dy2 Dy1 107.31(6) 3_666 . ?
N4 Dy2 Dy1 119.45(6) 3_666 . ?
C10 O1 C12 110.4(2) . . ?
C10 O1 Dy1 125.27(16) . . ?
C12 O1 Dy1 124.3(2) . . ?
C10 O2 C11 115.1(3) . . ?
C28 O3 C30 110.0(2) . . ?
C28 O3 Dy1 125.48(15) . . ?
C30 O3 Dy1 124.55(18) . . ?
C28 O4 C29 114.7(2) . . ?
Dy1 O5 Dy2 104.53(7) . . ?
Dy1 O5 Dy1 107.54(7) . 3_666 ?
Dy2 O5 Dy1 123.41(8) . 3_666 ?
Dy1 O6 Dy2 110.32(7) . . ?
C31 O7 Dy1 145.5(2) . . ?
C34 O8 Dy2 137.9(3) . . ?
C2 N1 N2 108.3(2) . . ?
C2 N1 Dy1 125.45(18) . . ?
N2 N1 Dy1 124.48(17) . . ?
N1 N2 C3 108.0(2) . . ?
N1 N2 Dy2 128.16(17) . 3_666 ?
C3 N2 Dy2 121.75(18) . 3_666 ?
C13 N3 C14 120.1(3) . . ?
C13 N3 Dy2 120.29(19) . 3_666 ?
C14 N3 Dy2 119.59(19) . 3_666 ?
C15 N4 C16 114.6(3) . . ?
C15 N4 Dy2 113.11(18) . 3_666 ?
C16 N4 Dy2 111.57(18) . 3_666 ?
C18 N5 C17 119.4(3) . . ?
C18 N5 Dy2 119.49(18) . 3_666 ?
C17 N5 Dy2 120.9(2) . 3_666 ?
C19 N6 N7 108.6(2) . . ?
C19 N6 Dy2 122.28(17) . 3_666 ?
N7 N6 Dy2 129.09(17) . 3_666 ?
C21 N7 N6 107.8(2) . . ?
C21 N7 Dy1 128.43(17) . . ?
N6 N7 Dy1 123.66(16) . . ?
C31 N8 C32 120.5(3) . . ?
C31 N8 C33 121.7(4) . . ?
C32 N8 C33 117.8(4) . . ?
C34 N9 C35 122.0(4) . . ?
C34 N9 C36 121.8(3) . . ?
C35 N9 C36 116.1(4) . . ?
C2 C1 C3 102.5(2) . . ?
C2 C1 C4 128.8(3) . . ?
C3 C1 C4 128.7(3) . . ?
N1 C2 C1 110.9(2) . . ?
N1 C2 C10 118.1(3) . . ?
C1 C2 C10 130.9(3) . . ?
N2 C3 C1 110.3(2) . . ?
N2 C3 C13 115.3(3) . . ?
C1 C3 C13 134.1(3) . . ?
C9 C4 C5 118.7(3) . . ?
C9 C4 C1 120.8(3) . . ?
C5 C4 C1 120.5(3) . . ?
C6 C5 C4 120.0(4) . . ?
C7 C6 C5 121.1(4) . . ?
C6 C7 C8 120.0(4) . . ?
C7 C8 C9 119.7(4) . . ?
C4 C9 C8 120.5(4) . . ?
O2 C10 O1 111.4(3) . . ?
O2 C10 C2 113.8(3) . . ?
O1 C10 C2 106.8(2) . . ?
N3 C13 C3 117.7(3) . . ?
N3 C14 C15 108.9(3) . . ?
N4 C15 C14 112.9(2) . . ?
N4 C16 C17 112.7(3) . . ?
N5 C17 C16 108.9(3) . . ?
N5 C18 C19 117.8(3) . . ?
N6 C19 C20 110.6(2) . . ?
N6 C19 C18 115.6(2) . . ?
C20 C19 C18 133.8(3) . . ?
C21 C20 C19 101.9(2) . . ?
C21 C20 C22 130.7(3) . . ?
C19 C20 C22 127.4(3) . . ?
N7 C21 C20 111.1(2) . . ?
N7 C21 C28 118.0(2) . . ?
C20 C21 C28 130.7(3) . . ?
C23 C22 C27 117.9(3) . . ?
C23 C22 C20 120.8(3) . . ?
C27 C22 C20 121.3(3) . . ?
C22 C23 C24 120.8(4) . . ?
C25 C24 C23 120.4(3) . . ?
C26 C25 C24 119.4(3) . . ?
C25 C26 C27 120.5(4) . . ?
C26 C27 C22 121.0(3) . . ?
O4 C28 O3 111.6(2) . . ?
O4 C28 C21 113.1(2) . . ?
O3 C28 C21 106.3(2) . . ?
O7 C31 N8 123.9(3) . . ?
O8 C34 N9 124.3(4) . . ?
O12A Cl1A O14A 110.4(4) . . ?
O12A Cl1A O11A 109.3(4) . . ?
O14A Cl1A O11A 108.8(3) . . ?
O12A Cl1A O13A 112.8(4) . . ?
O14A Cl1A O13A 107.5(3) . . ?
O11A Cl1A O13A 107.9(3) . . ?
O12B Cl1B O14B 110.4(12) . . ?
O12B Cl1B O11B 111.3(12) . . ?
O14B Cl1B O11B 110.4(12) . . ?
O12B Cl1B O13B 110.1(12) . . ?
O14B Cl1B O13B 107.4(11) . . ?
O11B Cl1B O13B 107.1(11) . . ?
O24A Cl2A O22A 113.6(10) . . ?
O24A Cl2A O23A 110.6(10) . . ?
O22A Cl2A O23A 107.4(10) . . ?
O24A Cl2A O21A 111.1(9) . . ?
O22A Cl2A O21A 107.2(11) . . ?
O23A Cl2A O21A 106.6(11) . . ?
O21B Cl2B O23B 113.5(6) . . ?
O21B Cl2B O22B 114.2(7) . . ?
O23B Cl2B O22B 110.7(6) . . ?
O21B Cl2B O24B 107.3(5) . . ?
O23B Cl2B O24B 107.0(6) . . ?
O22B Cl2B O24B 103.4(6) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O5 H5 O7 0.793(19) 2.18(4) 2.740(3) 128(4) 3_666 yes
O6 H6 O11A^a 0.807(19) 2.15(2) 2.950(4) 174(5) . yes
O6 H6 O11B^b 0.807(19) 2.29(3) 3.07(2) 163(4) . yes
N4 H4 O14A^a 0.973(19) 2.31(2) 3.244(6) 160(4) 1_655 yes
N4 H4 O12B^b 0.973(19) 2.57(6) 3.31(5) 133(3) 1_655 yes
N4 H4 O14B^b 0.973(19) 2.25(5) 3.07(4) 141(4) 1_655 yes

_refine_diff_density_max         0.736
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.070



####################################################################### 
# 
# 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_Dy2starCl-jwu9
_database_code_depnum_ccdc_archive 'CCDC 2103372'
loop_
_audit_author_name
_audit_author_address
'Sebastian Dechert'
;University of Goettingen
Germany
;
_audit_update_record             
;
2021-08-16 deposited with the CCDC.	2021-11-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H40 Cl4 Dy2 N10'
_chemical_formula_sum            'C26 H40 Cl4 Dy2 N10'
_chemical_formula_weight         959.48

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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.9524(3)
_cell_length_b                   11.7805(5)
_cell_length_c                   15.8173(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.837(3)
_cell_angle_gamma                90
_cell_volume                     1626.46(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    13782
_cell_measurement_theta_min      2.175
_cell_measurement_theta_max      26.865

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.959
_exptl_crystal_F_000             932
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    4.923
_shelx_estimated_absorpt_T_min   0.506
_shelx_estimated_absorpt_T_max   0.639
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6557
_exptl_absorpt_correction_T_max  0.8004
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13782
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.175
_diffrn_reflns_theta_max         26.865
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3450
_reflns_number_gt                2911
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'X-AREA (Stoe & Cie, 2015)'
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2015)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2015)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2012)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0357P)²+2.0961P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3450
_refine_ls_number_parameters     241
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0293
_refine_ls_wR_factor_ref         0.0668
_refine_ls_wR_factor_gt          0.0638
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.079
_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 0.52095(2) 0.32338(2) 0.57531(2) 0.02451(8) Uani 1 1 d . . . . .
Cl1 Cl 0.34687(14) 0.21599(10) 0.44548(8) 0.0373(3) Uani 1 1 d . . . . .
Cl2 Cl 0.71015(13) 0.41128(11) 0.70835(8) 0.0368(3) Uani 1 1 d . . . . .
N1 N 0.6635(4) 0.4140(3) 0.4779(2) 0.0262(8) Uani 1 1 d . . . . .
N2 N 0.6569(4) 0.5158(3) 0.4390(2) 0.0247(7) Uani 1 1 d . . . . .
N3 N 0.7410(4) 0.2106(3) 0.5524(2) 0.0298(8) Uani 1 1 d D . . . .
N4 N 0.5427(5) 0.1365(3) 0.6581(2) 0.0345(9) Uani 1 1 d D . . . .
N5 N 0.6757(6) 0.6978(3) 0.3402(3) 0.0456(12) Uani 1 1 d . . . . .
C1 C 0.8647(5) 0.4251(4) 0.4123(3) 0.0264(9) Uani 1 1 d . . . . .
C2 C 0.7881(5) 0.3571(4) 0.4622(3) 0.0272(9) Uani 1 1 d . . . . .
C3 C 0.7766(5) 0.5240(4) 0.3990(3) 0.0253(9) Uani 1 1 d . . . . .
C4 C 1.0104(5) 0.3983(4) 0.3834(3) 0.0380(11) Uani 1 1 d . . . . .
H4A H 1.070465 0.467929 0.383761 0.057 Uiso 1 1 calc R U . . .
H4B H 0.985128 0.366776 0.324623 0.057 Uiso 1 1 calc R U . . .
H4C H 1.070437 0.342777 0.423105 0.057 Uiso 1 1 calc R U . . .
C5 C 0.8190(5) 0.2425(4) 0.4979(3) 0.0299(10) Uani 1 1 d . . . . .
C6 C 0.9331(7) 0.1688(5) 0.4659(5) 0.0567(16) Uani 1 1 d . . . . .
H6A H 0.922262 0.180396 0.403524 0.085 Uiso 1 1 calc R U . . .
H6B H 0.913805 0.088851 0.477067 0.085 Uiso 1 1 calc R U . . .
H6C H 1.037224 0.189170 0.496524 0.085 Uiso 1 1 calc R U . . .
C7A C 0.7748(16) 0.0982(11) 0.5945(11) 0.039(5) Uani 0.698(8) 1 d D . P A 1
H7A H 0.886619 0.084185 0.609044 0.047 Uiso 0.698(8) 1 calc R U P A 1
H7B H 0.724560 0.037165 0.555313 0.047 Uiso 0.698(8) 1 calc R U P A 1
C8A C 0.7121(7) 0.1012(6) 0.6770(4) 0.0340(18) Uani 0.698(8) 1 d D . P A 1
H8A H 0.773085 0.155498 0.718634 0.041 Uiso 0.698(8) 1 calc R U P A 1
H8B H 0.723269 0.025156 0.704256 0.041 Uiso 0.698(8) 1 calc R U P A 1
C9A C 0.4553(9) 0.0375(6) 0.6168(5) 0.0385(19) Uani 0.698(8) 1 d D . P A 1
H9A H 0.471138 -0.026458 0.657429 0.058 Uiso 0.698(8) 1 calc R U P A 1
H9B H 0.490620 0.016669 0.564541 0.058 Uiso 0.698(8) 1 calc R U P A 1
H9C H 0.346095 0.056570 0.601071 0.058 Uiso 0.698(8) 1 calc R U P A 1
C12A C 0.3437(8) 0.2061(5) 0.7260(5) 0.0281(16) Uani 0.698(8) 1 d D . P A 1
H12A H 0.322563 0.234910 0.780940 0.034 Uiso 0.698(8) 1 calc R U P A 1
H12B H 0.269079 0.145081 0.704078 0.034 Uiso 0.698(8) 1 calc R U P A 1
C13A C 0.5051(9) 0.1584(6) 0.7427(4) 0.0303(16) Uani 0.698(8) 1 d D . P A 1
H13A H 0.578509 0.213412 0.776326 0.036 Uiso 0.698(8) 1 calc R U P A 1
H13B H 0.511073 0.087058 0.776350 0.036 Uiso 0.698(8) 1 calc R U P A 1
C7B C 0.761(3) 0.102(2) 0.603(2) 0.035(8) Uani 0.302(8) 1 d D . P A 2
H7C H 0.825995 0.116614 0.660886 0.042 Uiso 0.302(8) 1 calc R U P A 2
H7D H 0.814381 0.046707 0.572904 0.042 Uiso 0.302(8) 1 calc R U P A 2
C8B C 0.6092(19) 0.0525(13) 0.6120(11) 0.044(5) Uani 0.302(8) 1 d D . P A 2
H8C H 0.541817 0.037636 0.554452 0.053 Uiso 0.302(8) 1 calc R U P A 2
H8D H 0.625569 -0.019502 0.645054 0.053 Uiso 0.302(8) 1 calc R U P A 2
C9B C 0.603(3) 0.1584(16) 0.7496(9) 0.044(5) Uani 0.302(8) 1 d D . P A 2
H9D H 0.574629 0.095797 0.783815 0.066 Uiso 0.302(8) 1 calc R U P A 2
H9E H 0.559813 0.229470 0.765890 0.066 Uiso 0.302(8) 1 calc R U P A 2
H9F H 0.714699 0.164582 0.760965 0.066 Uiso 0.302(8) 1 calc R U P A 2
C12B C 0.274(2) 0.1879(10) 0.6825(14) 0.042(4) Uani 0.302(8) 1 d D . P A 2
H12C H 0.164529 0.175216 0.654805 0.050 Uiso 0.302(8) 1 calc R U P A 2
H12D H 0.287119 0.180323 0.746124 0.050 Uiso 0.302(8) 1 calc R U P A 2
C13B C 0.3746(15) 0.1035(13) 0.6488(11) 0.042(4) Uani 0.302(8) 1 d D . P A 2
H13C H 0.329542 0.090241 0.586524 0.050 Uiso 0.302(8) 1 calc R U P A 2
H13D H 0.371069 0.030554 0.679293 0.050 Uiso 0.302(8) 1 calc R U P A 2
C10 C 0.7868(5) 0.6269(4) 0.3477(3) 0.0277(9) Uani 1 1 d . . . . .
C11 C 0.9160(6) 0.6440(5) 0.3045(4) 0.0463(13) Uani 1 1 d . . . . .
H11A H 0.913554 0.584876 0.260606 0.069 Uiso 1 1 calc R U . . .
H11B H 1.013030 0.639565 0.347708 0.069 Uiso 1 1 calc R U . . .
H11C H 0.906897 0.718727 0.276653 0.069 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 N5 2.447(4) 3_666 ?
Dy1 N2 2.452(3) 3_666 ?
Dy1 N1 2.453(4) . ?
Dy1 N3 2.469(4) . ?
Dy1 N4 2.547(4) . ?
Dy1 Cl2 2.6050(12) . ?
Dy1 Cl1 2.6123(12) . ?
N1 N2 1.343(5) . ?
N1 C2 1.371(5) . ?
N2 C3 1.364(5) . ?
N3 C5 1.281(6) . ?
N3 C7A 1.482(9) . ?
N3 C7B 1.490(14) . ?
N4 C8B 1.434(12) . ?
N4 C9B 1.451(14) . ?
N4 C13A 1.473(7) . ?
N4 C9A 1.473(8) . ?
N4 C13B 1.530(13) . ?
N4 C8A 1.536(7) . ?
N5 C10 1.284(6) . ?
N5 C12B 1.491(12) 3_666 ?
N5 C12A 1.525(7) 3_666 ?
C1 C3 1.397(6) . ?
C1 C2 1.405(6) . ?
C1 C4 1.508(6) . ?
C2 C5 1.465(6) . ?
C3 C10 1.474(6) . ?
C5 C6 1.511(7) . ?
C7A C8A 1.531(13) . ?
C12A C13A 1.518(9) . ?
C7B C8B 1.518(17) . ?
C12B C13B 1.517(15) . ?
C10 C11 1.481(7) . ?

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
N5 Dy1 N2 66.32(13) 3_666 3_666 ?
N5 Dy1 N1 157.66(13) 3_666 . ?
N2 Dy1 N1 91.34(11) 3_666 . ?
N5 Dy1 N3 136.00(13) 3_666 . ?
N2 Dy1 N3 157.67(12) 3_666 . ?
N1 Dy1 N3 66.33(12) . . ?
N5 Dy1 N4 67.26(13) 3_666 . ?
N2 Dy1 N4 133.57(13) 3_666 . ?
N1 Dy1 N4 135.08(12) . . ?
N3 Dy1 N4 68.76(13) . . ?
N5 Dy1 Cl2 90.98(13) 3_666 . ?
N2 Dy1 Cl2 93.43(8) 3_666 . ?
N1 Dy1 Cl2 89.92(9) . . ?
N3 Dy1 Cl2 86.31(9) . . ?
N4 Dy1 Cl2 88.08(9) . . ?
N5 Dy1 Cl1 90.22(13) 3_666 . ?
N2 Dy1 Cl1 92.28(8) 3_666 . ?
N1 Dy1 Cl1 91.14(9) . . ?
N3 Dy1 Cl1 88.86(9) . . ?
N4 Dy1 Cl1 87.12(9) . . ?
Cl2 Dy1 Cl1 174.17(4) . . ?
N2 N1 C2 108.0(4) . . ?
N2 N1 Dy1 134.4(3) . . ?
C2 N1 Dy1 117.3(3) . . ?
N1 N2 C3 108.4(3) . . ?
N1 N2 Dy1 133.9(3) . 3_666 ?
C3 N2 Dy1 117.6(3) . 3_666 ?
C5 N3 C7A 118.5(6) . . ?
C5 N3 C7B 126.3(12) . . ?
C5 N3 Dy1 120.8(3) . . ?
C7A N3 Dy1 120.3(5) . . ?
C7B N3 Dy1 112.8(11) . . ?
C8B N4 C9B 121.7(12) . . ?
C13A N4 C9A 109.5(5) . . ?
C8B N4 C13B 106.6(10) . . ?
C9B N4 C13B 106.3(11) . . ?
C13A N4 C8A 106.6(5) . . ?
C9A N4 C8A 106.0(5) . . ?
C8B N4 Dy1 109.2(7) . . ?
C9B N4 Dy1 109.2(8) . . ?
C13A N4 Dy1 108.0(3) . . ?
C9A N4 Dy1 118.9(3) . . ?
C13B N4 Dy1 102.0(6) . . ?
C8A N4 Dy1 107.1(3) . . ?
C10 N5 C12B 109.8(8) . 3_666 ?
C10 N5 C12A 120.8(4) . 3_666 ?
C10 N5 Dy1 121.4(3) . 3_666 ?
C12A N5 Dy1 117.7(3) 3_666 3_666 ?
C3 C1 C2 103.3(4) . . ?
C3 C1 C4 128.8(4) . . ?
C2 C1 C4 127.9(4) . . ?
N1 C2 C1 110.0(4) . . ?
N1 C2 C5 118.1(4) . . ?
C1 C2 C5 131.9(4) . . ?
N2 C3 C1 110.3(4) . . ?
N2 C3 C10 117.7(4) . . ?
C1 C3 C10 131.9(4) . . ?
N3 C5 C2 116.5(4) . . ?
N3 C5 C6 124.5(4) . . ?
C2 C5 C6 119.0(4) . . ?
N3 C7A C8A 106.6(9) . . ?
C7A C8A N4 111.9(7) . . ?
C13A C12A N5 110.7(5) . 3_666 ?
N4 C13A C12A 107.9(6) . . ?
N3 C7B C8B 112.3(16) . . ?
N4 C8B C7B 105.3(18) . . ?
N5 C12B C13B 105.7(11) 3_666 . ?
C12B C13B N4 116.7(12) . . ?
N5 C10 C3 116.3(4) . . ?
N5 C10 C11 122.6(4) . . ?
C3 C10 C11 121.1(4) . . ?

_refine_diff_density_max         1.882
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.120


####################################################################### 
# 
# 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_Dy2Cl-jwu4
_database_code_depnum_ccdc_archive 'CCDC 2103371'
loop_
_audit_author_name
_audit_author_address
'Sebastian Dechert'
;University of Goettingen
Germany
;
_audit_update_record             
;
2021-08-16 deposited with the CCDC.	2021-11-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H36 Cl4 Dy2 N10'
_chemical_formula_sum            'C24 H36 Cl4 Dy2 N10'
_chemical_formula_weight         931.43

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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.9982(3)
_cell_length_b                   11.6001(3)
_cell_length_c                   14.8941(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.545(3)
_cell_angle_gamma                90
_cell_volume                     1511.41(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    19848
_cell_measurement_theta_min      2.250
_cell_measurement_theta_max      26.855

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.047
_exptl_crystal_F_000             900
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    5.294
_shelx_estimated_absorpt_T_min   0.403
_shelx_estimated_absorpt_T_max   0.485
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.2492
_exptl_absorpt_correction_T_max  0.4310
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19848
_diffrn_reflns_av_unetI/netI     0.0118
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.250
_diffrn_reflns_theta_max         26.855
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3205
_reflns_number_gt                2975
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'X-AREA (Stoe & Cie, 2015)'
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2015)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2015)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2012)'
_computing_publication_material  'SHELXL-2018 (Sheldrick, 2018)'
_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)+(0.0230P)²+4.4089P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3205
_refine_ls_number_parameters     184
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0248
_refine_ls_wR_factor_ref         0.0600
_refine_ls_wR_factor_gt          0.0589
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_restrained_S_all      1.115
_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 0.53270(2) 0.31514(2) 0.56853(2) 0.02999(7) Uani 1 1 d . . . . .
Cl1 Cl 0.35950(14) 0.20453(11) 0.42984(8) 0.0519(3) Uani 1 1 d . . . . .
Cl2 Cl 0.71855(12) 0.38665(10) 0.71943(7) 0.0434(2) Uani 1 1 d . . . . .
N1 N 0.6678(3) 0.4218(3) 0.4707(2) 0.0294(6) Uani 1 1 d . . . . .
N2 N 0.6541(3) 0.5294(3) 0.4359(2) 0.0309(7) Uani 1 1 d . . . . .
N3 N 0.7491(4) 0.2089(3) 0.5326(2) 0.0358(7) Uani 1 1 d . . . . .
N4 N 0.5704(5) 0.1207(4) 0.6408(3) 0.0561(11) Uani 1 1 d . . . . .
H4 H 0.507441 0.066390 0.595149 0.067 Uiso 1 1 calc R U . . .
N5 N 0.6638(4) 0.7282(3) 0.3462(2) 0.0370(8) Uani 1 1 d . . . . .
C1 C 0.8617(4) 0.4477(4) 0.3997(3) 0.0340(8) Uani 1 1 d . . . . .
C2 C 0.7925(4) 0.3713(3) 0.4489(3) 0.0308(8) Uani 1 1 d . . . . .
C3 C 0.7707(4) 0.5470(4) 0.3931(2) 0.0316(8) Uani 1 1 d . . . . .
C4 C 1.0034(5) 0.4292(5) 0.3640(4) 0.0512(12) Uani 1 1 d . . . . .
H4A H 1.092048 0.461497 0.407902 0.077 Uiso 1 1 calc R U . . .
H4B H 0.991252 0.467701 0.304103 0.077 Uiso 1 1 calc R U . . .
H4C H 1.018921 0.346463 0.356648 0.077 Uiso 1 1 calc R U . . .
C5 C 0.8286(4) 0.2517(4) 0.4802(3) 0.0350(9) Uani 1 1 d . . . . .
C6 C 0.9528(6) 0.1877(4) 0.4485(4) 0.0529(12) Uani 1 1 d . . . . .
H6A H 1.050534 0.227412 0.471053 0.079 Uiso 1 1 calc R U . . .
H6B H 0.928363 0.185194 0.380863 0.079 Uiso 1 1 calc R U . . .
H6C H 0.960133 0.108967 0.472949 0.079 Uiso 1 1 calc R U . . .
C7 C 0.7784(6) 0.0918(4) 0.5693(3) 0.0467(11) Uani 1 1 d . . . . .
H7A H 0.889320 0.075136 0.582361 0.056 Uiso 1 1 calc R U . . .
H7B H 0.724527 0.035247 0.523300 0.056 Uiso 1 1 calc R U . . .
C8 C 0.7239(7) 0.0823(5) 0.6547(4) 0.0656(15) Uani 1 1 d . . . . .
H8A H 0.730836 0.001002 0.675497 0.079 Uiso 1 1 calc R U . . .
H8B H 0.790117 0.129147 0.703807 0.079 Uiso 1 1 calc R U . . .
C9 C 0.7772(4) 0.6585(4) 0.3485(3) 0.0338(8) Uani 1 1 d . . . . .
C10 C 0.9091(5) 0.6900(4) 0.3083(3) 0.0471(11) Uani 1 1 d . . . . .
H10A H 1.002073 0.652628 0.343812 0.071 Uiso 1 1 calc R U . . .
H10B H 0.922957 0.773829 0.310826 0.071 Uiso 1 1 calc R U . . .
H10C H 0.888698 0.664203 0.243928 0.071 Uiso 1 1 calc R U . . .
C11 C 0.6594(5) 0.8419(4) 0.3023(3) 0.0446(10) Uani 1 1 d . . . . .
H11A H 0.700930 0.836698 0.246490 0.053 Uiso 1 1 calc R U . . .
H11B H 0.722254 0.897485 0.345577 0.053 Uiso 1 1 calc R U . . .
C12 C 0.4958(6) 0.8815(5) 0.2765(4) 0.0561(13) Uani 1 1 d . . . . .
H12A H 0.490685 0.960833 0.251351 0.067 Uiso 1 1 calc R U . . .
H12B H 0.435870 0.830426 0.228068 0.067 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 N1 2.441(3) . ?
Dy1 N2 2.455(3) 3_666 ?
Dy1 N5 2.458(3) 3_666 ?
Dy1 N3 2.467(3) . ?
Dy1 N4 2.488(4) . ?
Dy1 Cl2 2.6030(11) . ?
Dy1 Cl1 2.6143(12) . ?
N1 N2 1.346(4) . ?
N1 C2 1.371(5) . ?
N2 C3 1.365(5) . ?
N3 C5 1.276(5) . ?
N3 C7 1.464(5) . ?
N4 C8 1.419(7) . ?
N4 C12 1.489(7) 3_666 ?
N5 C9 1.296(6) . ?
N5 C11 1.469(5) . ?
C1 C2 1.387(6) . ?
C1 C3 1.403(6) . ?
C1 C4 1.508(5) . ?
C2 C5 1.476(6) . ?
C3 C9 1.461(6) . ?
C5 C6 1.506(6) . ?
C7 C8 1.471(7) . ?
C9 C10 1.494(5) . ?
C11 C12 1.504(7) . ?

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
N1 Dy1 N2 92.58(10) . 3_666 ?
N1 Dy1 N5 158.55(11) . 3_666 ?
N2 Dy1 N5 66.02(11) 3_666 3_666 ?
N1 Dy1 N3 66.12(11) . . ?
N2 Dy1 N3 158.62(11) 3_666 . ?
N5 Dy1 N3 135.21(12) 3_666 . ?
N1 Dy1 N4 132.93(12) . . ?
N2 Dy1 N4 134.48(12) 3_666 . ?
N5 Dy1 N4 68.46(13) 3_666 . ?
N3 Dy1 N4 66.81(13) . . ?
N1 Dy1 Cl2 92.58(8) . . ?
N2 Dy1 Cl2 94.97(8) 3_666 . ?
N5 Dy1 Cl2 90.78(9) 3_666 . ?
N3 Dy1 Cl2 88.08(8) . . ?
N4 Dy1 Cl2 85.43(12) . . ?
N1 Dy1 Cl1 93.73(8) . . ?
N2 Dy1 Cl1 93.53(8) 3_666 . ?
N5 Dy1 Cl1 86.55(9) 3_666 . ?
N3 Dy1 Cl1 86.45(9) . . ?
N4 Dy1 Cl1 83.83(12) . . ?
Cl2 Dy1 Cl1 169.18(4) . . ?
N2 N1 C2 108.2(3) . . ?
N2 N1 Dy1 133.3(2) . . ?
C2 N1 Dy1 118.3(2) . . ?
N1 N2 C3 107.9(3) . . ?
N1 N2 Dy1 133.8(2) . 3_666 ?
C3 N2 Dy1 118.3(3) . 3_666 ?
C5 N3 C7 120.7(4) . . ?
C5 N3 Dy1 121.5(3) . . ?
C7 N3 Dy1 117.7(3) . . ?
C8 N4 C12 116.0(4) . 3_666 ?
C8 N4 Dy1 112.2(3) . . ?
C12 N4 Dy1 109.5(3) 3_666 . ?
C9 N5 C11 120.7(4) . . ?
C9 N5 Dy1 121.1(3) . 3_666 ?
C11 N5 Dy1 117.8(3) . 3_666 ?
C2 C1 C3 103.6(3) . . ?
C2 C1 C4 128.1(4) . . ?
C3 C1 C4 128.3(4) . . ?
N1 C2 C1 110.2(3) . . ?
N1 C2 C5 117.3(3) . . ?
C1 C2 C5 132.5(4) . . ?
N2 C3 C1 110.1(3) . . ?
N2 C3 C9 117.5(3) . . ?
C1 C3 C9 132.4(3) . . ?
N3 C5 C2 116.5(3) . . ?
N3 C5 C6 124.3(4) . . ?
C2 C5 C6 119.2(4) . . ?
N3 C7 C8 109.0(4) . . ?
N4 C8 C7 111.1(5) . . ?
N5 C9 C3 116.7(3) . . ?
N5 C9 C10 122.1(4) . . ?
C3 C9 C10 121.2(4) . . ?
N5 C11 C12 108.1(4) . . ?
N4 C12 C11 109.9(4) 3_666 . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N4 H4 Cl1 1.00 2.98 3.410(4) 107.2 . yes

_refine_diff_density_max         1.257
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.098


####################################################################### 
# 
# 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_Dy2SCN-jwu11
_database_code_depnum_ccdc_archive 'CCDC 2103373'
loop_
_audit_author_name
_audit_author_address
'Sebastian Dechert'
;University of Goettingen
Germany
;
_audit_update_record             
;
2021-08-16 deposited with the CCDC.	2021-11-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H44 Dy2 N14 O2 S4'
_chemical_formula_sum            'C30 H44 Dy2 N14 O2 S4'
_chemical_formula_weight         1086.03

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'
S S 0.1246 0.1234 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

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

_cell_length_a                   8.7415(4)
_cell_length_b                   9.1291(4)
_cell_length_c                   12.9791(5)
_cell_angle_alpha                79.287(3)
_cell_angle_beta                 73.578(3)
_cell_angle_gamma                87.499(4)
_cell_volume                     976.15(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    13784
_cell_measurement_theta_min      1.663
_cell_measurement_theta_max      26.747

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_F_000             534
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    4.061
_shelx_estimated_absorpt_T_min   0.483
_shelx_estimated_absorpt_T_max   0.823
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.4952
_exptl_absorpt_correction_T_max  0.8473
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13784
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.663
_diffrn_reflns_theta_max         26.747
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4139
_reflns_number_gt                3769
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'X-AREA (Stoe & Cie, 2015)'
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2015)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2015)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2012)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0311P)²+0.8792P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4139
_refine_ls_number_parameters     247
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0229
_refine_ls_wR_factor_ref         0.0558
_refine_ls_wR_factor_gt          0.0537
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_restrained_S_all      1.118
_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 0.54973(2) 0.54986(2) 0.30712(2) 0.02033(6) Uani 1 1 d . . . . .
S1 S 0.24385(14) 0.90589(12) 0.07985(9) 0.0424(2) Uani 1 1 d . . . . .
S2 S 1.09834(12) 0.32441(13) 0.25181(9) 0.0428(2) Uani 1 1 d . . . . .
O1 O 0.2927(3) 0.6199(3) 0.4225(2) 0.0353(6) Uani 1 1 d D . . . .
H1 H 0.286(6) 0.608(5) 0.4863(18) 0.048(14) Uiso 1 1 d D . . . .
N1 N 0.6057(3) 0.6850(3) 0.4393(2) 0.0229(5) Uani 1 1 d . . . . .
N2 N 0.5521(3) 0.6690(3) 0.5488(2) 0.0213(5) Uani 1 1 d . . . . .
N3 N 0.7442(3) 0.7591(3) 0.2259(2) 0.0267(6) Uani 1 1 d . . . . .
N4 N 0.7001(4) 0.5519(3) 0.1074(2) 0.0299(6) Uani 1 1 d . . . . .
H4 H 0.621(6) 0.613(5) 0.082(4) 0.049(13) Uiso 1 1 d . . . . .
N5 N 0.5017(3) 0.6751(3) 0.7611(2) 0.0265(6) Uani 1 1 d . . . . .
N6 N 0.4089(4) 0.6997(3) 0.1922(2) 0.0318(7) Uani 1 1 d . . . . .
N7 N 0.7907(4) 0.4221(3) 0.3284(2) 0.0290(6) Uani 1 1 d . . . . .
C1 C 0.6942(4) 0.8857(3) 0.4871(3) 0.0239(6) Uani 1 1 d . . . . .
C2 C 0.6900(4) 0.8151(3) 0.4007(3) 0.0231(6) Uani 1 1 d . . . . .
C3 C 0.6039(4) 0.7885(3) 0.5787(3) 0.0222(6) Uani 1 1 d . . . . .
C4 C 0.7836(5) 1.0233(4) 0.4840(3) 0.0329(8) Uani 1 1 d . . . . .
H4A H 0.820061 1.012353 0.549761 0.049 Uiso 1 1 calc R U . . .
H4B H 0.713388 1.109671 0.480910 0.049 Uiso 1 1 calc R U . . .
H4C H 0.875938 1.037876 0.419161 0.049 Uiso 1 1 calc R U . . .
C5 C 0.7587(4) 0.8563(4) 0.2817(3) 0.0261(7) Uani 1 1 d . . . . .
C6 C 0.8350(5) 1.0077(4) 0.2335(3) 0.0352(8) Uani 1 1 d . . . . .
H6A H 0.779576 1.080605 0.277460 0.053 Uiso 1 1 calc R U . . .
H6B H 0.827712 1.037489 0.158474 0.053 Uiso 1 1 calc R U . . .
H6C H 0.947382 1.003556 0.233086 0.053 Uiso 1 1 calc R U . . .
C7 C 0.8186(5) 0.7852(4) 0.1070(3) 0.0350(8) Uani 1 1 d . . . . .
H7A H 0.920137 0.841138 0.088920 0.042 Uiso 1 1 calc R U . . .
H7B H 0.746857 0.844855 0.068905 0.042 Uiso 1 1 calc R U . . .
C8 C 0.8494(5) 0.6374(4) 0.0711(3) 0.0353(8) Uani 1 1 d . . . . .
H8A H 0.890738 0.652225 -0.009466 0.042 Uiso 1 1 calc R U . . .
H8B H 0.930184 0.582322 0.103011 0.042 Uiso 1 1 calc R U . . .
C9 C 0.5812(5) 0.9400(4) 0.7295(3) 0.0325(8) Uani 1 1 d . . . . .
H9A H 0.571712 1.023410 0.672055 0.049 Uiso 1 1 calc R U . . .
H9B H 0.687229 0.942410 0.740782 0.049 Uiso 1 1 calc R U . . .
H9C H 0.499561 0.948509 0.797549 0.049 Uiso 1 1 calc R U . . .
C10 C 0.5585(4) 0.7954(4) 0.6957(3) 0.0245(7) Uani 1 1 d . . . . .
C11 C 0.4520(5) 0.6682(4) 0.8796(3) 0.0358(8) Uani 1 1 d . . . . .
H11A H 0.445627 0.770193 0.896277 0.043 Uiso 1 1 calc R U . . .
H11B H 0.530768 0.611562 0.912641 0.043 Uiso 1 1 calc R U . . .
C12 C 0.2902(5) 0.5922(4) 0.9261(3) 0.0357(8) Uani 1 1 d . . . . .
H12A H 0.258373 0.578889 1.006806 0.043 Uiso 1 1 calc R U . . .
H12B H 0.209113 0.654287 0.898914 0.043 Uiso 1 1 calc R U . . .
C13 C 0.1376(5) 0.6537(5) 0.4075(3) 0.0405(9) Uani 1 1 d . . . . .
H13A H 0.060895 0.658738 0.478292 0.061 Uiso 1 1 calc R U . . .
H13B H 0.104425 0.575646 0.375587 0.061 Uiso 1 1 calc R U . . .
H13C H 0.141758 0.749964 0.358439 0.061 Uiso 1 1 calc R U . . .
C14 C 0.3404(4) 0.7843(4) 0.1455(3) 0.0277(7) Uani 1 1 d . . . . .
C15 C 0.9171(5) 0.3820(4) 0.2969(3) 0.0283(7) 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
Dy1 N6 2.397(3) . ?
Dy1 N7 2.423(3) . ?
Dy1 N1 2.454(3) . ?
Dy1 O1 2.455(3) . ?
Dy1 N2 2.472(3) 2_666 ?
Dy1 N3 2.484(3) . ?
Dy1 N5 2.486(3) 2_666 ?
Dy1 N4 2.550(3) . ?
S1 C14 1.625(4) . ?
S2 C15 1.627(4) . ?
O1 C13 1.436(5) . ?
N1 N2 1.345(4) . ?
N1 C2 1.361(4) . ?
N2 C3 1.358(4) . ?
N3 C5 1.276(4) . ?
N3 C7 1.473(4) . ?
N4 C12 1.453(5) 2_666 ?
N4 C8 1.462(5) . ?
N5 C10 1.279(5) . ?
N5 C11 1.465(4) . ?
N6 C14 1.146(5) . ?
N7 C15 1.134(5) . ?
C1 C3 1.400(5) . ?
C1 C2 1.402(4) . ?
C1 C4 1.497(4) . ?
C2 C5 1.472(5) . ?
C3 C10 1.471(4) . ?
C5 C6 1.507(5) . ?
C7 C8 1.498(5) . ?
C9 C10 1.504(4) . ?
C11 C12 1.514(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N6 Dy1 N7 149.49(10) . . ?
N6 Dy1 N1 112.19(10) . . ?
N7 Dy1 N1 81.24(9) . . ?
N6 Dy1 O1 71.50(9) . . ?
N7 Dy1 O1 138.69(9) . . ?
N1 Dy1 O1 72.44(9) . . ?
N6 Dy1 N2 127.67(10) . 2_666 ?
N7 Dy1 N2 76.78(9) . 2_666 ?
N1 Dy1 N2 91.53(9) . 2_666 ?
O1 Dy1 N2 72.79(9) . 2_666 ?
N6 Dy1 N3 80.86(10) . . ?
N7 Dy1 N3 80.60(10) . . ?
N1 Dy1 N3 65.20(9) . . ?
O1 Dy1 N3 114.41(10) . . ?
N2 Dy1 N3 149.77(9) 2_666 . ?
N6 Dy1 N5 90.11(10) . 2_666 ?
N7 Dy1 N5 84.64(10) . 2_666 ?
N1 Dy1 N5 155.19(9) . 2_666 ?
O1 Dy1 N5 106.61(10) . 2_666 ?
N2 Dy1 N5 65.31(9) 2_666 2_666 ?
N3 Dy1 N5 132.16(9) . 2_666 ?
N6 Dy1 N4 70.54(10) . . ?
N7 Dy1 N4 79.86(10) . . ?
N1 Dy1 N4 129.98(9) . . ?
O1 Dy1 N4 141.32(10) . . ?
N2 Dy1 N4 127.70(9) 2_666 . ?
N3 Dy1 N4 66.24(9) . . ?
N5 Dy1 N4 66.46(9) 2_666 . ?
C13 O1 Dy1 135.1(2) . . ?
N2 N1 C2 108.1(2) . . ?
N2 N1 Dy1 132.9(2) . . ?
C2 N1 Dy1 118.3(2) . . ?
N1 N2 C3 108.0(3) . . ?
N1 N2 Dy1 132.04(19) . 2_666 ?
C3 N2 Dy1 117.7(2) . 2_666 ?
C5 N3 C7 120.0(3) . . ?
C5 N3 Dy1 120.7(2) . . ?
C7 N3 Dy1 118.2(2) . . ?
C12 N4 C8 115.1(3) 2_666 . ?
C12 N4 Dy1 114.7(2) 2_666 . ?
C8 N4 Dy1 113.5(2) . . ?
C10 N5 C11 121.0(3) . . ?
C10 N5 Dy1 121.6(2) . 2_666 ?
C11 N5 Dy1 117.1(2) . 2_666 ?
C14 N6 Dy1 171.4(3) . . ?
C15 N7 Dy1 153.7(3) . . ?
C3 C1 C2 102.6(3) . . ?
C3 C1 C4 128.2(3) . . ?
C2 C1 C4 129.0(3) . . ?
N1 C2 C1 110.5(3) . . ?
N1 C2 C5 117.5(3) . . ?
C1 C2 C5 132.0(3) . . ?
N2 C3 C1 110.8(3) . . ?
N2 C3 C10 117.6(3) . . ?
C1 C3 C10 131.6(3) . . ?
N3 C5 C2 115.9(3) . . ?
N3 C5 C6 124.5(3) . . ?
C2 C5 C6 119.6(3) . . ?
N3 C7 C8 108.5(3) . . ?
N4 C8 C7 108.8(3) . . ?
N5 C10 C3 116.0(3) . . ?
N5 C10 C9 125.3(3) . . ?
C3 C10 C9 118.7(3) . . ?
N5 C11 C12 108.6(3) . . ?
N4 C12 C11 108.7(3) 2_666 . ?
N6 C14 S1 179.3(3) . . ?
N7 C15 S2 180.0(5) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 N7 0.800(19) 2.27(2) 3.060(4) 167(5) 2_666 yes
N4 H4 N6 0.97(5) 2.21(5) 2.860(4) 123(4) . yes

_refine_diff_density_max         1.492
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.107



#==============================================================================

# start Validation Reply Form
_vrf_PLAT094_Dy2SCN-jwu11        
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       4.44 Report
RESPONSE: The remaining residual density is very close to the Dy atom.
;
# end Validation Reply Form
