# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2419394'
loop_
_audit_author_name
_audit_author_address
'Hongdao Li'
;Taiyuan Institute of Technology
China
;
_audit_update_record             
;
2025-01-24 deposited with the CCDC.	2025-05-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H38 Cl3 Co F30 N8 O14 Yb'
_chemical_formula_sum            'C48 H38 Cl3 Co F30 N8 O14 Yb'
_chemical_formula_weight         1859.18

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Yb Yb -0.3850 5.5486 '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                   16.9980(4)
_cell_length_b                   22.0568(4)
_cell_length_c                   19.4263(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.823(2)
_cell_angle_gamma                90
_cell_volume                     6971.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    20558
_cell_measurement_theta_min      3.6400
_cell_measurement_theta_max      30.4970

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_F_000             3648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    1.829
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.701
_exptl_absorpt_correction_T_max  0.719
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            62116
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.372
_diffrn_reflns_theta_max         30.424
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.853
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.853
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.853
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             21122
_reflns_number_gt                14286
_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       ?
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.1000P)²+30.0000P] 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         18024
_refine_ls_number_parameters     994
_refine_ls_number_restraints     152
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0572
_refine_ls_wR_factor_ref         0.1795
_refine_ls_wR_factor_gt          0.1629
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.005

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
Yb1 Yb 0.27247(2) 0.90775(2) 0.21385(2) 0.02565(8) Uani 1 1 d . . . . .
Co1 Co 0.22595(4) 1.20427(3) -0.03632(3) 0.02577(14) Uani 1 1 d . . . . .
O5 O 0.2833(3) 0.90734(18) 0.3359(2) 0.0346(8) Uani 1 1 d . . . . .
O9 O 0.1893(2) 0.93297(16) 0.10059(18) 0.0275(7) Uani 1 1 d . . . . .
F18 F 0.06110(19) 0.95844(16) -0.01052(18) 0.0377(7) Uani 1 1 d . . . . .
O6 O 0.1602(2) 0.96138(17) 0.22284(19) 0.0304(7) Uani 1 1 d . . . . .
O8 O 0.2731(2) 0.82980(17) 0.1356(2) 0.0346(8) Uani 1 1 d . . . . .
O3 O 0.3191(2) 1.00128(16) 0.26063(19) 0.0289(7) Uani 1 1 d . . . . .
F17 F 0.1335(2) 0.95559(17) -0.08353(16) 0.0401(7) Uani 1 1 d . . . . .
F16 F 0.1067(3) 0.87296(16) -0.0348(2) 0.0513(10) Uani 1 1 d . . . . .
O12 O 0.2163(2) 1.28362(17) 0.0155(2) 0.0320(8) Uani 1 1 d . . . . .
C24 C 0.2435(4) 0.9336(3) 0.3709(3) 0.0372(12) Uani 1 1 d . . . . .
C14 C 0.3195(3) 1.0954(2) 0.1546(3) 0.0250(9) Uani 1 1 d . . . . .
O11 O 0.3496(2) 1.21954(17) -0.0107(2) 0.0322(8) Uani 1 1 d . . . . .
O7 O 0.3968(2) 0.85926(17) 0.2581(2) 0.0324(8) Uani 1 1 d . . . . .
O4 O 0.4863(3) 1.14515(19) 0.2032(2) 0.0398(9) Uani 1 1 d . . . . .
F27 F 0.5142(2) 1.2278(2) 0.0339(3) 0.0567(10) Uani 1 1 d . . . . .
N4 N 0.4619(3) 1.10348(19) 0.2364(2) 0.0290(9) Uani 1 1 d . . . . .
N7 N 0.0509(3) 1.14808(19) -0.0757(2) 0.0277(8) Uani 1 1 d . . . . .
F9 F 0.5672(2) 0.7762(2) 0.2451(2) 0.0560(10) Uani 1 1 d . . . . .
F26 F 0.5096(2) 1.32447(19) 0.0225(2) 0.0545(10) Uani 1 1 d . . . . .
C37 C 0.1261(3) 0.9316(2) -0.0233(3) 0.0313(10) Uani 1 1 d . . . . .
F25 F 0.4678(3) 1.2689(2) -0.0714(2) 0.0583(11) Uani 1 1 d . . . . .
N3 N 0.3843(3) 1.03422(19) 0.2628(2) 0.0267(8) Uani 1 1 d . . . . .
N2 N 0.1022(3) 0.6925(2) 0.2005(4) 0.0492(14) Uani 1 1 d . . . . .
C29 C 0.4375(3) 0.8253(2) 0.2296(3) 0.0346(11) Uani 1 1 d . . . . .
F15 F 0.4560(3) 1.0231(2) 0.0896(3) 0.0642(12) Uani 1 1 d . . . . .
N5 N 0.2474(3) 1.14529(18) 0.0556(2) 0.0263(8) Uani 1 1 d . . . . .
O1 O 0.1810(2) 0.83674(19) 0.2290(2) 0.0381(9) Uani 1 1 d . . . . .
O10 O 0.3588(2) 0.94384(16) 0.14828(19) 0.0298(7) Uani 1 1 d . . . . .
C11 C 0.0863(3) 1.0936(2) -0.0359(3) 0.0283(10) Uani 1 1 d . . . . .
H11A H 0.1359 1.0815 -0.0495 0.034 Uiso 1 1 calc R U . . .
H11B H 0.0461 1.0600 -0.0488 0.034 Uiso 1 1 calc R U . . .
N6 N 0.1974(3) 1.10780(19) 0.0799(2) 0.0259(8) Uani 1 1 d . . . . .
C39 C 0.3817(3) 1.2711(3) 0.0025(3) 0.0322(11) Uani 1 1 d . . . . .
N1 N 0.1682(3) 0.7783(2) 0.2257(3) 0.0367(10) Uani 1 1 d . . . . .
F11 F 0.3567(3) 0.7274(2) 0.0403(3) 0.0683(13) Uani 1 1 d D U . . .
C36 C 0.2025(3) 0.9391(2) 0.0412(3) 0.0270(9) Uani 1 1 d . . . . .
F13 F 0.4879(3) 0.9312(3) 0.0961(3) 0.0758(15) Uani 1 1 d . . . . .
C40 C 0.3463(4) 1.3240(3) 0.0185(3) 0.0372(12) Uani 1 1 d . . . . .
H40 H 0.3769 1.3606 0.0242 0.045 Uiso 1 1 calc R U . . .
C15 C 0.3216(3) 1.1376(2) 0.1007(3) 0.0273(9) Uani 1 1 d . . . . .
H15 H 0.3697 1.1578 0.0973 0.033 Uiso 1 1 calc R U . . .
C13 C 0.2385(3) 1.0774(2) 0.1385(3) 0.0270(9) Uani 1 1 d . . . . .
H13 H 0.2163 1.0488 0.1644 0.032 Uiso 1 1 calc R U . . .
C16 C 0.3864(3) 1.0770(2) 0.2157(3) 0.0265(9) Uani 1 1 d . . . . .
F8 F 0.5224(3) 0.7826(2) 0.3360(2) 0.0658(13) Uani 1 1 d . . . . .
C18 C 0.4559(3) 1.0369(2) 0.3298(3) 0.0320(11) Uani 1 1 d . . . . .
C22 C 0.5703(4) 1.0277(3) 0.2675(3) 0.0404(13) Uani 1 1 d . . . . .
H22A H 0.5354 0.9950 0.2411 0.061 Uiso 1 1 calc R U . . .
H22B H 0.6148 1.0104 0.3065 0.061 Uiso 1 1 calc R U . . .
H22C H 0.5936 1.0504 0.2347 0.061 Uiso 1 1 calc R U . . .
F7 F 0.5669(3) 0.8622(2) 0.2952(4) 0.0866(19) Uani 1 1 d . . . . .
N8 N 0.0966(3) 1.19926(19) -0.0690(2) 0.0299(9) Uani 1 1 d . . . . .
C26 C 0.1356(4) 0.9781(3) 0.2742(3) 0.0368(12) Uani 1 1 d . . . . .
F4 F -0.0048(3) 0.9776(3) 0.2108(3) 0.0821(16) Uani 1 1 d . . . . .
C19 C 0.4265(4) 1.0736(3) 0.3841(3) 0.0388(12) Uani 1 1 d . . . . .
H19A H 0.4168 1.1156 0.3676 0.058 Uiso 1 1 calc R U . . .
H19B H 0.4685 1.0726 0.4309 0.058 Uiso 1 1 calc R U . . .
H19C H 0.3753 1.0561 0.3887 0.058 Uiso 1 1 calc R U . . .
C12 C 0.1096(3) 1.1046(3) 0.0456(3) 0.0314(10) Uani 1 1 d . . . . .
H12A H 0.0841 1.1430 0.0546 0.038 Uiso 1 1 calc R U . . .
H12B H 0.0864 1.0715 0.0681 0.038 Uiso 1 1 calc R U . . .
F14 F 0.4209(3) 0.9674(3) -0.0043(2) 0.0773(17) Uani 1 1 d . . . . .
C9 C -0.0317(3) 1.2172(2) -0.1374(3) 0.0311(10) Uani 1 1 d . . . . .
C23 C 0.2808(4) 0.9256(3) 0.4525(3) 0.0502(15) Uani 1 1 d D U . . .
C34 C 0.3487(3) 0.9534(2) 0.0829(3) 0.0312(10) Uani 1 1 d . . . . .
C17 C 0.5185(3) 1.0706(2) 0.2992(3) 0.0314(10) Uani 1 1 d . . . . .
C20 C 0.4816(4) 0.9743(3) 0.3586(3) 0.0399(13) Uani 1 1 d . . . . .
H20A H 0.4367 0.9553 0.3731 0.060 Uiso 1 1 calc R U . . .
H20B H 0.5304 0.9771 0.4003 0.060 Uiso 1 1 calc R U . . .
H20C H 0.4942 0.9497 0.3211 0.060 Uiso 1 1 calc R U . . .
F5 F 0.0613(3) 1.0599(2) 0.2086(3) 0.0692(13) Uani 1 1 d . . . . .
C28 C 0.5254(4) 0.8120(3) 0.2763(4) 0.0438(14) Uani 1 1 d . . . . .
C32 C 0.3059(4) 0.7695(3) 0.0486(4) 0.0551(18) Uani 1 1 d D U . . .
C10 C -0.0255(3) 1.1566(2) -0.1161(3) 0.0297(10) Uani 1 1 d . . . . .
H10 H -0.0680 1.1270 -0.1283 0.036 Uiso 1 1 calc R U . . .
C33 C 0.4295(4) 0.9691(3) 0.0647(3) 0.0409(13) Uani 1 1 d . . . . .
F2B F 0.2569(13) 0.9656(7) 0.4937(9) 0.069(5) Uani 0.293(15) 1 d D U P A 1
C1 C 0.1008(3) 0.7529(3) 0.1856(3) 0.0356(11) Uani 1 1 d . . . . .
C31 C 0.3304(4) 0.8013(2) 0.1218(3) 0.0369(12) Uani 1 1 d . . . . .
C30 C 0.4115(4) 0.7963(3) 0.1630(3) 0.0388(12) Uani 1 1 d . . . . .
H30 H 0.4493 0.7732 0.1461 0.047 Uiso 1 1 calc R U . . .
C41 C 0.2678(4) 1.3250(2) 0.0263(3) 0.0357(11) Uani 1 1 d . . . . .
F12 F 0.3039(5) 0.8085(2) -0.0033(3) 0.110(2) Uani 1 1 d . U . . .
F1 F 0.2424(12) 0.8830(8) 0.4759(10) 0.076(6) Uani 0.294(15) 1 d D U P A 1
C8 C 0.0467(3) 1.2415(2) -0.1057(3) 0.0339(11) Uani 1 1 d . . . . .
H8 H 0.0618 1.2825 -0.1100 0.041 Uiso 1 1 calc R U . . .
C21 C 0.5720(4) 1.1162(3) 0.3501(3) 0.0409(13) Uani 1 1 d . . . . .
H21A H 0.6023 1.1406 0.3241 0.061 Uiso 1 1 calc R U . . .
H21B H 0.6110 1.0948 0.3897 0.061 Uiso 1 1 calc R U . . .
H21C H 0.5374 1.1428 0.3695 0.061 Uiso 1 1 calc R U . . .
F10 F 0.2316(4) 0.7461(3) 0.0344(3) 0.0872(16) Uani 1 1 d D U . . .
C38 C 0.4697(4) 1.2735(3) -0.0023(4) 0.0435(14) Uani 1 1 d . . . . .
C3 C 0.1828(4) 0.6740(3) 0.2487(5) 0.059(2) Uani 1 1 d . U . . .
C2 C 0.2135(4) 0.7364(4) 0.2859(4) 0.061(2) Uani 1 1 d . U . . .
C25 C 0.1725(4) 0.9675(3) 0.3477(3) 0.0422(13) Uani 1 1 d . . . . .
H25 H 0.1482 0.9839 0.3819 0.051 Uiso 1 1 calc R U . . .
F6 F 0.0299(4) 1.0334(4) 0.3043(3) 0.110(3) Uani 1 1 d . . . . .
C27 C 0.0557(5) 1.0137(4) 0.2516(4) 0.0539(18) Uani 1 1 d . . . . .
C35 C 0.2763(3) 0.9509(3) 0.0273(3) 0.0342(11) Uani 1 1 d . . . . .
H35 H 0.2773 0.9573 -0.0208 0.041 Uiso 1 1 calc R U . . .
O2 O 0.0462(4) 0.6544(2) 0.1725(4) 0.082(2) Uani 1 1 d . . . . .
F3 F 0.3478(10) 0.8953(11) 0.4702(8) 0.080(5) Uani 0.362(19) 1 d D U P A 1
O13 O 0.2195(2) 1.25693(17) -0.1279(2) 0.0333(8) Uani 1 1 d . . . . .
O14 O 0.2352(2) 1.12991(16) -0.09625(19) 0.0309(7) Uani 1 1 d . . . . .
F30 F 0.1756(3) 1.4076(2) -0.0010(3) 0.0730(15) Uani 1 1 d . . . . .
F28 F 0.2098(4) 1.3744(2) 0.1075(3) 0.0833(17) Uani 1 1 d . . . . .
F29 F 0.2941(3) 1.4272(2) 0.0703(3) 0.0801(16) Uani 1 1 d . . . . .
C46 C 0.2355(4) 1.2377(3) -0.1826(3) 0.0358(12) Uani 1 1 d . . . . .
C45 C 0.2502(4) 1.1789(3) -0.2014(3) 0.0389(12) Uani 1 1 d . . . . .
H45 H 0.2625 1.1721 -0.2455 0.047 Uiso 1 1 calc R U . . .
F19 F 0.3145(5) 1.0354(3) -0.1363(3) 0.101(2) Uani 1 1 d . . . . .
C44 C 0.2475(3) 1.1296(2) -0.1570(3) 0.0315(10) Uani 1 1 d . . . . .
C43 C 0.2593(4) 1.0664(3) -0.1839(3) 0.0430(14) Uani 1 1 d . . . . .
C42 C 0.2368(5) 1.3846(3) 0.0522(4) 0.0508(16) Uani 1 1 d . . . . .
F24 F 0.2365(3) 1.2710(2) -0.3006(2) 0.0635(12) Uani 1 1 d . . . . .
F21 F 0.2796(5) 1.0652(2) -0.2431(3) 0.099(2) Uani 1 1 d . . . . .
F20 F 0.1925(4) 1.0346(2) -0.1949(5) 0.110(3) Uani 1 1 d . . . . .
F23B F 0.1649(6) 1.3185(5) -0.2515(5) 0.080(5) Uani 0.478(17) 1 d D U P B 2
F22 F 0.3205(5) 1.3120(3) -0.2134(3) 0.112(2) Uani 1 1 d . U . . .
C47 C 0.2430(7) 1.2889(3) -0.2350(4) 0.063(2) Uani 1 1 d . . . . .
C7 C 0.1704(6) 0.6253(4) 0.3013(6) 0.082(3) Uani 1 1 d . U . . .
H7A H 0.1297 0.6395 0.3245 0.124 Uiso 1 1 calc R U . . .
H7B H 0.2227 0.6176 0.3380 0.124 Uiso 1 1 calc R U . . .
H7C H 0.1508 0.5877 0.2749 0.124 Uiso 1 1 calc R U . . .
C5 C 0.3047(5) 0.7458(5) 0.3044(6) 0.091(3) Uani 1 1 d . U . . .
H5A H 0.3231 0.7384 0.2617 0.137 Uiso 1 1 calc R U . . .
H5B H 0.3326 0.7176 0.3426 0.137 Uiso 1 1 calc R U . . .
H5C H 0.3181 0.7876 0.3208 0.137 Uiso 1 1 calc R U . . .
C4 C 0.1803(8) 0.7510(5) 0.3479(5) 0.094(3) Uani 1 1 d . U . . .
H4A H 0.1878 0.7943 0.3591 0.141 Uiso 1 1 calc R U . . .
H4B H 0.2099 0.7272 0.3900 0.141 Uiso 1 1 calc R U . . .
H4C H 0.1217 0.7410 0.3348 0.141 Uiso 1 1 calc R U . . .
C6 C 0.2324(7) 0.6491(5) 0.2034(7) 0.088(3) Uani 1 1 d . U . . .
H6A H 0.1977 0.6230 0.1660 0.131 Uiso 1 1 calc R U . . .
H6B H 0.2783 0.6254 0.2335 0.131 Uiso 1 1 calc R U . . .
H6C H 0.2538 0.6826 0.1810 0.131 Uiso 1 1 calc R U . . .
F23A F 0.2192(6) 1.3424(3) -0.2236(5) 0.053(3) Uani 0.522(17) 1 d . U P B 1
F3A F 0.2989(10) 0.8709(3) 0.4705(4) 0.072(3) Uani 0.638(19) 1 d . U P A 2
F1A F 0.2284(5) 0.9420(5) 0.4905(4) 0.076(3) Uani 0.706(15) 1 d D U P A 2
F2A F 0.3478(5) 0.9614(4) 0.4770(3) 0.083(3) Uani 0.707(15) 1 d D U P A 2
Cl2 Cl 0.0395(4) 1.2793(3) -0.3081(4) 0.1819(18) Uani 1 1 d D U . . .
Cl3 Cl -0.0174(4) 1.2345(4) -0.4464(3) 0.191(2) Uani 1 1 d . U . . .
Cl1 Cl 0.0224(5) 1.1532(4) -0.3225(4) 0.205(2) Uani 1 1 d . U . . .
C48 C 0.0503(15) 1.2150(11) -0.3664(13) 0.182(3) Uani 1 1 d . U . . .
H48 H 0.1077 1.2112 -0.3699 0.218 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
Yb1 O1 2.286(4) . ?
Yb1 O6 2.294(4) . ?
Yb1 O8 2.298(4) . ?
Yb1 O7 2.302(4) . ?
Yb1 O3 2.301(4) . ?
Yb1 O9 2.313(3) . ?
Yb1 O5 2.324(4) . ?
Yb1 O10 2.343(4) . ?
Co1 O11 2.042(4) . ?
Co1 O14 2.044(4) . ?
Co1 O12 2.049(4) . ?
Co1 O13 2.101(4) . ?
Co1 N8 2.108(4) . ?
Co1 N5 2.154(4) . ?
O5 C24 1.234(7) . ?
O9 C36 1.245(6) . ?
F18 C37 1.338(6) . ?
O6 C26 1.244(7) . ?
O8 C31 1.251(7) . ?
O3 N3 1.315(5) . ?
F17 C37 1.322(6) . ?
F16 C37 1.338(7) . ?
O12 C41 1.239(7) . ?
C24 C25 1.381(9) . ?
C24 C23 1.537(8) . ?
C14 C13 1.379(7) . ?
C14 C15 1.409(7) . ?
C14 C16 1.443(7) . ?
O11 C39 1.255(7) . ?
O7 C29 1.252(7) . ?
O4 N4 1.261(6) . ?
F27 C38 1.331(7) . ?
N4 C16 1.359(7) . ?
N4 C17 1.504(6) . ?
N7 C10 1.321(6) . ?
N7 N8 1.355(6) . ?
N7 C11 1.463(6) . ?
F9 C28 1.322(7) . ?
F26 C38 1.330(7) . ?
C37 C36 1.531(7) . ?
F25 C38 1.337(8) . ?
N3 C16 1.323(6) . ?
N3 C18 1.505(6) . ?
N2 O2 1.268(8) . ?
N2 C1 1.362(7) . ?
N2 C3 1.476(8) . ?
C29 C30 1.394(8) . ?
C29 C28 1.535(7) . ?
F15 C33 1.316(8) . ?
N5 C15 1.321(6) . ?
N5 N6 1.365(6) . ?
O1 N1 1.306(6) . ?
O10 C34 1.250(6) . ?
C11 C12 1.536(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
N6 C13 1.333(6) . ?
N6 C12 1.449(7) . ?
C39 C40 1.387(8) . ?
C39 C38 1.527(8) . ?
N1 C1 1.310(7) . ?
N1 C2 1.514(7) . ?
F11 C32 1.309(6) . ?
C36 C35 1.382(7) . ?
F13 C33 1.306(8) . ?
C40 C41 1.387(9) . ?
C40 H40 0.9500 . ?
C15 H15 0.9500 . ?
C13 H13 0.9500 . ?
F8 C28 1.343(9) . ?
C18 C20 1.507(7) . ?
C18 C19 1.523(8) . ?
C18 C17 1.549(8) . ?
C22 C17 1.538(8) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
F7 C28 1.305(8) . ?
N8 C8 1.321(7) . ?
C26 C25 1.403(8) . ?
C26 C27 1.519(8) . ?
F4 C27 1.360(10) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
F14 C33 1.306(7) . ?
C9 C10 1.395(7) . ?
C9 C8 1.403(7) . ?
C9 C1 1.434(7) 3_575 ?
C23 F3A 1.269(10) . ?
C23 F3 1.279(16) . ?
C23 F1 1.299(17) . ?
C23 F2B 1.331(9) . ?
C23 F2A 1.355(7) . ?
C23 F1A 1.360(8) . ?
C34 C35 1.384(8) . ?
C34 C33 1.551(7) . ?
C17 C21 1.516(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
F5 C27 1.339(8) . ?
C32 F12 1.318(9) . ?
C32 F10 1.318(7) . ?
C32 C31 1.532(8) . ?
C10 H10 0.9500 . ?
C1 C9 1.434(7) 3_575 ?
C31 C30 1.384(8) . ?
C30 H30 0.9500 . ?
C41 C42 1.553(9) . ?
C8 H8 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C3 C6 1.487(13) . ?
C3 C7 1.538(10) . ?
C3 C2 1.572(12) . ?
C2 C4 1.505(15) . ?
C2 C5 1.502(11) . ?
C25 H25 0.9500 . ?
F6 C27 1.298(8) . ?
C35 H35 0.9500 . ?
O13 C46 1.245(7) . ?
O14 C44 1.256(6) . ?
F30 C42 1.336(9) . ?
F28 C42 1.304(9) . ?
F29 C42 1.325(9) . ?
C46 C45 1.390(8) . ?
C46 C47 1.550(8) . ?
C45 C44 1.397(8) . ?
C45 H45 0.9500 . ?
F19 C43 1.303(8) . ?
C44 C43 1.522(8) . ?
C43 F21 1.293(8) . ?
C43 F20 1.299(9) . ?
F24 C47 1.309(8) . ?
F23B C47 1.429(14) . ?
F22 C47 1.361(12) . ?
C47 F23A 1.286(11) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
Cl2 C48 1.86(2) . ?
Cl3 C48 1.70(2) . ?
Cl1 C48 1.75(3) . ?
C48 H48 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Yb1 O6 74.42(15) . . ?
O1 Yb1 O8 72.94(15) . . ?
O6 Yb1 O8 126.85(13) . . ?
O1 Yb1 O7 102.66(14) . . ?
O6 Yb1 O7 154.86(13) . . ?
O8 Yb1 O7 73.71(13) . . ?
O1 Yb1 O3 137.14(15) . . ?
O6 Yb1 O3 72.95(13) . . ?
O8 Yb1 O3 149.91(14) . . ?
O7 Yb1 O3 95.45(13) . . ?
O1 Yb1 O9 92.06(13) . . ?
O6 Yb1 O9 69.84(12) . . ?
O8 Yb1 O9 70.67(13) . . ?
O7 Yb1 O9 135.19(13) . . ?
O3 Yb1 O9 101.89(13) . . ?
O1 Yb1 O5 73.84(14) . . ?
O6 Yb1 O5 75.31(13) . . ?
O8 Yb1 O5 131.16(14) . . ?
O7 Yb1 O5 79.88(14) . . ?
O3 Yb1 O5 71.59(13) . . ?
O9 Yb1 O5 144.83(13) . . ?
O1 Yb1 O10 149.26(14) . . ?
O6 Yb1 O10 122.11(13) . . ?
O8 Yb1 O10 76.74(14) . . ?
O7 Yb1 O10 73.08(13) . . ?
O3 Yb1 O10 73.24(13) . . ?
O9 Yb1 O10 73.01(12) . . ?
O5 Yb1 O10 132.73(13) . . ?
O11 Co1 O14 91.61(16) . . ?
O11 Co1 O12 87.82(15) . . ?
O14 Co1 O12 174.68(15) . . ?
O11 Co1 O13 85.02(15) . . ?
O14 Co1 O13 87.43(15) . . ?
O12 Co1 O13 87.26(15) . . ?
O11 Co1 N8 172.83(16) . . ?
O14 Co1 N8 91.81(16) . . ?
O12 Co1 N8 88.19(16) . . ?
O13 Co1 N8 88.84(17) . . ?
O11 Co1 N5 88.95(15) . . ?
O14 Co1 N5 87.99(15) . . ?
O12 Co1 N5 97.28(16) . . ?
O13 Co1 N5 172.32(16) . . ?
N8 Co1 N5 97.47(17) . . ?
C24 O5 Yb1 131.8(4) . . ?
C36 O9 Yb1 133.1(3) . . ?
C26 O6 Yb1 134.0(3) . . ?
C31 O8 Yb1 132.1(3) . . ?
N3 O3 Yb1 134.3(3) . . ?
C41 O12 Co1 124.0(4) . . ?
O5 C24 C25 129.8(5) . . ?
O5 C24 C23 112.8(5) . . ?
C25 C24 C23 117.4(5) . . ?
C13 C14 C15 105.0(4) . . ?
C13 C14 C16 127.1(4) . . ?
C15 C14 C16 127.8(5) . . ?
C39 O11 Co1 123.7(4) . . ?
C29 O7 Yb1 132.7(3) . . ?
O4 N4 C16 125.7(4) . . ?
O4 N4 C17 122.6(4) . . ?
C16 N4 C17 111.1(4) . . ?
C10 N7 N8 112.1(4) . . ?
C10 N7 C11 127.9(4) . . ?
N8 N7 C11 119.8(4) . . ?
F17 C37 F18 106.4(4) . . ?
F17 C37 F16 108.7(4) . . ?
F18 C37 F16 106.4(4) . . ?
F17 C37 C36 114.0(4) . . ?
F18 C37 C36 110.5(4) . . ?
F16 C37 C36 110.5(4) . . ?
O3 N3 C16 124.3(4) . . ?
O3 N3 C18 120.9(4) . . ?
C16 N3 C18 113.1(4) . . ?
O2 N2 C1 126.3(5) . . ?
O2 N2 C3 122.2(5) . . ?
C1 N2 C3 111.2(5) . . ?
O7 C29 C30 128.1(5) . . ?
O7 C29 C28 114.8(5) . . ?
C30 C29 C28 117.0(5) . . ?
C15 N5 N6 105.3(4) . . ?
C15 N5 Co1 121.9(3) . . ?
N6 N5 Co1 132.8(3) . . ?
N1 O1 Yb1 141.2(4) . . ?
C34 O10 Yb1 133.4(3) . . ?
N7 C11 C12 111.1(4) . . ?
N7 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
N7 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C13 N6 N5 112.0(4) . . ?
C13 N6 C12 125.8(4) . . ?
N5 N6 C12 122.2(4) . . ?
O11 C39 C40 128.1(5) . . ?
O11 C39 C38 113.2(5) . . ?
C40 C39 C38 118.7(5) . . ?
O1 N1 C1 123.8(5) . . ?
O1 N1 C2 121.6(5) . . ?
C1 N1 C2 111.1(5) . . ?
O9 C36 C35 128.2(5) . . ?
O9 C36 C37 114.2(4) . . ?
C35 C36 C37 117.6(5) . . ?
C39 C40 C41 122.1(5) . . ?
C39 C40 H40 119.0 . . ?
C41 C40 H40 119.0 . . ?
N5 C15 C14 110.7(4) . . ?
N5 C15 H15 124.6 . . ?
C14 C15 H15 124.6 . . ?
N6 C13 C14 107.0(4) . . ?
N6 C13 H13 126.5 . . ?
C14 C13 H13 126.5 . . ?
N3 C16 N4 108.3(4) . . ?
N3 C16 C14 126.6(5) . . ?
N4 C16 C14 125.1(4) . . ?
N3 C18 C20 111.0(4) . . ?
N3 C18 C19 105.9(4) . . ?
C20 C18 C19 110.3(5) . . ?
N3 C18 C17 99.2(4) . . ?
C20 C18 C17 115.1(5) . . ?
C19 C18 C17 114.2(5) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C8 N8 N7 106.0(4) . . ?
C8 N8 Co1 125.2(4) . . ?
N7 N8 Co1 126.3(3) . . ?
O6 C26 C25 127.7(5) . . ?
O6 C26 C27 113.7(5) . . ?
C25 C26 C27 118.6(5) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N6 C12 C11 113.9(4) . . ?
N6 C12 H12A 108.8 . . ?
C11 C12 H12A 108.8 . . ?
N6 C12 H12B 108.8 . . ?
C11 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C10 C9 C8 104.8(5) . . ?
C10 C9 C1 127.8(5) . 3_575 ?
C8 C9 C1 127.2(5) . 3_575 ?
F3 C23 F1 91.5(10) . . ?
F3 C23 F2B 126.0(13) . . ?
F1 C23 F2B 89.8(9) . . ?
F3A C23 F2A 110.2(9) . . ?
F3A C23 F1A 104.4(9) . . ?
F2A C23 F1A 105.6(7) . . ?
F3A C23 C24 112.9(6) . . ?
F3 C23 C24 114.0(8) . . ?
F1 C23 C24 110.2(9) . . ?
F2B C23 C24 115.9(10) . . ?
F2A C23 C24 110.4(5) . . ?
F1A C23 C24 113.0(6) . . ?
O10 C34 C35 127.9(5) . . ?
O10 C34 C33 113.5(5) . . ?
C35 C34 C33 118.5(5) . . ?
N4 C17 C21 109.4(4) . . ?
N4 C17 C22 106.1(4) . . ?
C21 C17 C22 111.4(5) . . ?
N4 C17 C18 101.1(4) . . ?
C21 C17 C18 114.7(5) . . ?
C22 C17 C18 113.2(5) . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
F7 C28 F9 108.5(6) . . ?
F7 C28 F8 108.6(6) . . ?
F9 C28 F8 105.5(5) . . ?
F7 C28 C29 111.0(5) . . ?
F9 C28 C29 113.7(5) . . ?
F8 C28 C29 109.2(5) . . ?
F11 C32 F12 103.9(7) . . ?
F11 C32 F10 108.8(5) . . ?
F12 C32 F10 106.5(6) . . ?
F11 C32 C31 115.3(5) . . ?
F12 C32 C31 110.6(5) . . ?
F10 C32 C31 111.1(6) . . ?
N7 C10 C9 106.7(4) . . ?
N7 C10 H10 126.6 . . ?
C9 C10 H10 126.6 . . ?
F14 C33 F13 107.8(6) . . ?
F14 C33 F15 109.1(6) . . ?
F13 C33 F15 105.9(5) . . ?
F14 C33 C34 112.6(5) . . ?
F13 C33 C34 110.8(5) . . ?
F15 C33 C34 110.5(5) . . ?
N1 C1 N2 109.5(5) . . ?
N1 C1 C9 127.0(5) . 3_575 ?
N2 C1 C9 123.4(5) . 3_575 ?
O8 C31 C30 128.6(5) . . ?
O8 C31 C32 114.2(5) . . ?
C30 C31 C32 117.2(5) . . ?
C31 C30 C29 119.6(6) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
O12 C41 C40 128.6(5) . . ?
O12 C41 C42 112.9(6) . . ?
C40 C41 C42 118.4(5) . . ?
N8 C8 C9 110.3(5) . . ?
N8 C8 H8 124.9 . . ?
C9 C8 H8 124.9 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
F26 C38 F25 106.9(5) . . ?
F26 C38 F27 107.2(5) . . ?
F25 C38 F27 108.6(6) . . ?
F26 C38 C39 114.3(6) . . ?
F25 C38 C39 108.6(5) . . ?
F27 C38 C39 111.0(5) . . ?
N2 C3 C6 107.9(8) . . ?
N2 C3 C7 109.5(6) . . ?
C6 C3 C7 110.2(8) . . ?
N2 C3 C2 99.9(5) . . ?
C6 C3 C2 115.1(7) . . ?
C7 C3 C2 113.4(8) . . ?
C4 C2 C5 112.3(9) . . ?
C4 C2 N1 105.3(7) . . ?
C5 C2 N1 111.1(6) . . ?
C4 C2 C3 113.8(7) . . ?
C5 C2 C3 114.4(8) . . ?
N1 C2 C3 98.8(5) . . ?
C24 C25 C26 120.9(5) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
F6 C27 F5 109.8(7) . . ?
F6 C27 F4 106.5(7) . . ?
F5 C27 F4 105.1(6) . . ?
F6 C27 C26 115.0(6) . . ?
F5 C27 C26 110.8(6) . . ?
F4 C27 C26 109.1(6) . . ?
C34 C35 C36 120.5(5) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C46 O13 Co1 124.3(3) . . ?
C44 O14 Co1 126.9(3) . . ?
O13 C46 C45 130.0(5) . . ?
O13 C46 C47 113.1(5) . . ?
C45 C46 C47 116.9(5) . . ?
C46 C45 C44 121.5(5) . . ?
C46 C45 H45 119.2 . . ?
C44 C45 H45 119.2 . . ?
O14 C44 C45 128.3(5) . . ?
O14 C44 C43 113.7(5) . . ?
C45 C44 C43 118.0(5) . . ?
F21 C43 F19 107.3(6) . . ?
F21 C43 F20 106.7(7) . . ?
F19 C43 F20 104.4(7) . . ?
F21 C43 C44 114.8(5) . . ?
F19 C43 C44 112.1(5) . . ?
F20 C43 C44 110.8(6) . . ?
F28 C42 F29 108.1(6) . . ?
F28 C42 F30 108.7(7) . . ?
F29 C42 F30 106.5(6) . . ?
F28 C42 C41 110.8(6) . . ?
F29 C42 C41 113.2(6) . . ?
F30 C42 C41 109.4(5) . . ?
F23A C47 F24 120.1(7) . . ?
F23A C47 F22 85.9(8) . . ?
F24 C47 F22 102.3(7) . . ?
F24 C47 F23B 96.2(7) . . ?
F22 C47 F23B 130.7(8) . . ?
F23A C47 C46 117.8(7) . . ?
F24 C47 C46 114.8(6) . . ?
F22 C47 C46 109.1(6) . . ?
F23B C47 C46 103.5(7) . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Cl3 C48 Cl1 115.9(15) . . ?
Cl3 C48 Cl2 101.7(13) . . ?
Cl1 C48 Cl2 102.1(12) . . ?
Cl3 C48 H48 112.1 . . ?
Cl1 C48 H48 112.1 . . ?
Cl2 C48 H48 112.1 . . ?

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
Yb1 O5 C24 C25 7.9(10) . . . . ?
Yb1 O5 C24 C23 -172.6(4) . . . . ?
Yb1 O3 N3 C16 94.7(5) . . . . ?
Yb1 O3 N3 C18 -101.2(5) . . . . ?
Yb1 O7 C29 C30 -13.9(9) . . . . ?
Yb1 O7 C29 C28 169.5(4) . . . . ?
C10 N7 C11 C12 -112.7(6) . . . . ?
N8 N7 C11 C12 62.1(6) . . . . ?
C15 N5 N6 C13 0.1(5) . . . . ?
Co1 N5 N6 C13 177.3(4) . . . . ?
C15 N5 N6 C12 178.0(4) . . . . ?
Co1 N5 N6 C12 -4.8(7) . . . . ?
Co1 O11 C39 C40 15.7(8) . . . . ?
Co1 O11 C39 C38 -162.5(4) . . . . ?
Yb1 O1 N1 C1 -124.4(6) . . . . ?
Yb1 O1 N1 C2 78.9(8) . . . . ?
Yb1 O9 C36 C35 -22.1(8) . . . . ?
Yb1 O9 C36 C37 157.1(3) . . . . ?
F17 C37 C36 O9 160.5(4) . . . . ?
F18 C37 C36 O9 40.7(6) . . . . ?
F16 C37 C36 O9 -76.7(6) . . . . ?
F17 C37 C36 C35 -20.2(7) . . . . ?
F18 C37 C36 C35 -140.0(5) . . . . ?
F16 C37 C36 C35 102.6(6) . . . . ?
O11 C39 C40 C41 4.2(9) . . . . ?
C38 C39 C40 C41 -177.7(5) . . . . ?
N6 N5 C15 C14 -0.4(5) . . . . ?
Co1 N5 C15 C14 -178.0(3) . . . . ?
C13 C14 C15 N5 0.6(6) . . . . ?
C16 C14 C15 N5 -176.5(5) . . . . ?
N5 N6 C13 C14 0.3(6) . . . . ?
C12 N6 C13 C14 -177.6(5) . . . . ?
C15 C14 C13 N6 -0.5(5) . . . . ?
C16 C14 C13 N6 176.6(5) . . . . ?
O3 N3 C16 N4 177.1(4) . . . . ?
C18 N3 C16 N4 11.9(6) . . . . ?
O3 N3 C16 C14 0.1(8) . . . . ?
C18 N3 C16 C14 -165.1(5) . . . . ?
O4 N4 C16 N3 178.3(5) . . . . ?
C17 N4 C16 N3 6.6(6) . . . . ?
O4 N4 C16 C14 -4.7(8) . . . . ?
C17 N4 C16 C14 -176.4(5) . . . . ?
C13 C14 C16 N3 8.6(8) . . . . ?
C15 C14 C16 N3 -174.9(5) . . . . ?
C13 C14 C16 N4 -167.9(5) . . . . ?
C15 C14 C16 N4 8.6(8) . . . . ?
O3 N3 C18 C20 48.7(7) . . . . ?
C16 N3 C18 C20 -145.5(5) . . . . ?
O3 N3 C18 C19 -71.1(6) . . . . ?
C16 N3 C18 C19 94.7(5) . . . . ?
O3 N3 C18 C17 170.3(4) . . . . ?
C16 N3 C18 C17 -23.9(5) . . . . ?
C10 N7 N8 C8 0.9(6) . . . . ?
C11 N7 N8 C8 -174.7(5) . . . . ?
C10 N7 N8 Co1 -161.6(4) . . . . ?
C11 N7 N8 Co1 22.8(6) . . . . ?
Yb1 O6 C26 C25 -0.5(10) . . . . ?
Yb1 O6 C26 C27 179.7(4) . . . . ?
C13 N6 C12 C11 -130.3(5) . . . . ?
N5 N6 C12 C11 52.1(6) . . . . ?
N7 C11 C12 N6 -108.4(5) . . . . ?
O5 C24 C23 F3A -47.6(11) . . . . ?
C25 C24 C23 F3A 131.9(10) . . . . ?
O5 C24 C23 F3 2.5(15) . . . . ?
C25 C24 C23 F3 -177.9(14) . . . . ?
O5 C24 C23 F1 -98.7(11) . . . . ?
C25 C24 C23 F1 80.9(12) . . . . ?
O5 C24 C23 F2B 161.2(13) . . . . ?
C25 C24 C23 F2B -19.3(14) . . . . ?
O5 C24 C23 F2A 76.1(8) . . . . ?
C25 C24 C23 F2A -104.3(8) . . . . ?
O5 C24 C23 F1A -165.8(7) . . . . ?
C25 C24 C23 F1A 13.8(10) . . . . ?
Yb1 O10 C34 C35 7.5(9) . . . . ?
Yb1 O10 C34 C33 -171.7(4) . . . . ?
O4 N4 C17 C21 45.8(7) . . . . ?
C16 N4 C17 C21 -142.2(5) . . . . ?
O4 N4 C17 C22 -74.4(6) . . . . ?
C16 N4 C17 C22 97.5(5) . . . . ?
O4 N4 C17 C18 167.2(5) . . . . ?
C16 N4 C17 C18 -20.8(5) . . . . ?
N3 C18 C17 N4 24.4(5) . . . . ?
C20 C18 C17 N4 143.0(4) . . . . ?
C19 C18 C17 N4 -87.8(5) . . . . ?
N3 C18 C17 C21 142.0(5) . . . . ?
C20 C18 C17 C21 -99.4(6) . . . . ?
C19 C18 C17 C21 29.8(6) . . . . ?
N3 C18 C17 C22 -88.7(5) . . . . ?
C20 C18 C17 C22 29.9(6) . . . . ?
C19 C18 C17 C22 159.1(5) . . . . ?
O7 C29 C28 F7 -57.2(8) . . . . ?
C30 C29 C28 F7 125.8(7) . . . . ?
O7 C29 C28 F9 -179.8(6) . . . . ?
C30 C29 C28 F9 3.1(9) . . . . ?
O7 C29 C28 F8 62.6(7) . . . . ?
C30 C29 C28 F8 -114.4(6) . . . . ?
N8 N7 C10 C9 -0.5(6) . . . . ?
C11 N7 C10 C9 174.6(5) . . . . ?
C8 C9 C10 N7 -0.1(6) . . . . ?
C1 C9 C10 N7 175.4(6) 3_575 . . . ?
O10 C34 C33 F14 167.6(6) . . . . ?
C35 C34 C33 F14 -11.7(9) . . . . ?
O10 C34 C33 F13 46.8(7) . . . . ?
C35 C34 C33 F13 -132.4(6) . . . . ?
O10 C34 C33 F15 -70.2(7) . . . . ?
C35 C34 C33 F15 110.6(6) . . . . ?
O1 N1 C1 N2 -172.6(5) . . . . ?
C2 N1 C1 N2 -13.8(8) . . . . ?
O1 N1 C1 C9 2.6(10) . . . 3_575 ?
C2 N1 C1 C9 161.4(7) . . . 3_575 ?
O2 N2 C1 N1 178.7(7) . . . . ?
C3 N2 C1 N1 -7.7(8) . . . . ?
O2 N2 C1 C9 3.3(12) . . . 3_575 ?
C3 N2 C1 C9 176.8(6) . . . 3_575 ?
Yb1 O8 C31 C30 19.8(9) . . . . ?
Yb1 O8 C31 C32 -158.8(4) . . . . ?
F11 C32 C31 O8 -163.1(6) . . . . ?
F12 C32 C31 O8 79.4(8) . . . . ?
F10 C32 C31 O8 -38.7(8) . . . . ?
F11 C32 C31 C30 18.2(9) . . . . ?
F12 C32 C31 C30 -99.3(7) . . . . ?
F10 C32 C31 C30 142.6(6) . . . . ?
O8 C31 C30 C29 0.3(10) . . . . ?
C32 C31 C30 C29 178.8(6) . . . . ?
O7 C29 C30 C31 -3.4(10) . . . . ?
C28 C29 C30 C31 173.2(6) . . . . ?
Co1 O12 C41 C40 -12.2(8) . . . . ?
Co1 O12 C41 C42 168.1(4) . . . . ?
C39 C40 C41 O12 -6.2(9) . . . . ?
C39 C40 C41 C42 173.5(5) . . . . ?
N7 N8 C8 C9 -0.9(6) . . . . ?
Co1 N8 C8 C9 161.8(4) . . . . ?
C10 C9 C8 N8 0.6(7) . . . . ?
C1 C9 C8 N8 -174.8(6) 3_575 . . . ?
O11 C39 C38 F26 -169.7(5) . . . . ?
C40 C39 C38 F26 11.9(8) . . . . ?
O11 C39 C38 F25 71.1(6) . . . . ?
C40 C39 C38 F25 -107.3(6) . . . . ?
O11 C39 C38 F27 -48.2(7) . . . . ?
C40 C39 C38 F27 133.4(6) . . . . ?
O2 N2 C3 C6 77.3(9) . . . . ?
C1 N2 C3 C6 -96.6(8) . . . . ?
O2 N2 C3 C7 -42.8(12) . . . . ?
C1 N2 C3 C7 143.4(8) . . . . ?
O2 N2 C3 C2 -162.1(8) . . . . ?
C1 N2 C3 C2 24.0(8) . . . . ?
O1 N1 C2 C4 69.0(8) . . . . ?
C1 N1 C2 C4 -90.3(8) . . . . ?
O1 N1 C2 C5 -52.7(11) . . . . ?
C1 N1 C2 C5 147.9(8) . . . . ?
O1 N1 C2 C3 -173.3(5) . . . . ?
C1 N1 C2 C3 27.4(7) . . . . ?
N2 C3 C2 C4 82.7(8) . . . . ?
C6 C3 C2 C4 -162.1(8) . . . . ?
C7 C3 C2 C4 -33.8(9) . . . . ?
N2 C3 C2 C5 -146.4(7) . . . . ?
C6 C3 C2 C5 -31.2(10) . . . . ?
C7 C3 C2 C5 97.1(9) . . . . ?
N2 C3 C2 N1 -28.4(7) . . . . ?
C6 C3 C2 N1 86.9(8) . . . . ?
C7 C3 C2 N1 -144.8(6) . . . . ?
O5 C24 C25 C26 -1.9(11) . . . . ?
C23 C24 C25 C26 178.6(6) . . . . ?
O6 C26 C25 C24 -2.0(11) . . . . ?
C27 C26 C25 C24 177.7(6) . . . . ?
O6 C26 C27 F6 -177.9(7) . . . . ?
C25 C26 C27 F6 2.3(11) . . . . ?
O6 C26 C27 F5 -52.7(9) . . . . ?
C25 C26 C27 F5 127.5(7) . . . . ?
O6 C26 C27 F4 62.5(7) . . . . ?
C25 C26 C27 F4 -117.2(7) . . . . ?
O10 C34 C35 C36 3.0(9) . . . . ?
C33 C34 C35 C36 -177.9(5) . . . . ?
O9 C36 C35 C34 4.3(9) . . . . ?
C37 C36 C35 C34 -174.9(5) . . . . ?
Co1 O13 C46 C45 9.0(9) . . . . ?
Co1 O13 C46 C47 -168.2(5) . . . . ?
O13 C46 C45 C44 0.9(11) . . . . ?
C47 C46 C45 C44 178.1(7) . . . . ?
Co1 O14 C44 C45 -6.6(9) . . . . ?
Co1 O14 C44 C43 174.4(4) . . . . ?
C46 C45 C44 O14 -2.6(10) . . . . ?
C46 C45 C44 C43 176.4(6) . . . . ?
O14 C44 C43 F21 -173.9(6) . . . . ?
C45 C44 C43 F21 7.0(9) . . . . ?
O14 C44 C43 F19 -51.1(8) . . . . ?
C45 C44 C43 F19 129.8(7) . . . . ?
O14 C44 C43 F20 65.1(8) . . . . ?
C45 C44 C43 F20 -114.0(7) . . . . ?
O12 C41 C42 F28 52.4(8) . . . . ?
C40 C41 C42 F28 -127.3(7) . . . . ?
O12 C41 C42 F29 174.0(6) . . . . ?
C40 C41 C42 F29 -5.7(9) . . . . ?
O12 C41 C42 F30 -67.4(7) . . . . ?
C40 C41 C42 F30 112.9(7) . . . . ?
O13 C46 C47 F23A -11.3(12) . . . . ?
C45 C46 C47 F23A 171.0(9) . . . . ?
O13 C46 C47 F24 -161.6(7) . . . . ?
C45 C46 C47 F24 20.8(11) . . . . ?
O13 C46 C47 F22 84.3(8) . . . . ?
C45 C46 C47 F22 -93.4(8) . . . . ?
O13 C46 C47 F23B -58.1(9) . . . . ?
C45 C46 C47 F23B 124.2(8) . . . . ?

_refine_diff_density_max         1.870
_refine_diff_density_min         -1.822
_refine_diff_density_rms         0.143




####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2419397'
loop_
_audit_author_name
_audit_author_address
'Hongdao Li'
;Taiyuan Institute of Technology
China
;
_audit_update_record             
;
2025-01-24 deposited with the CCDC.	2025-05-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H38 Cl3 Co F30 Gd N8 O14'
_chemical_formula_sum            'C48 H38 Cl3 Co F30 Gd N8 O14'
_chemical_formula_weight         1843.39

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 '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'

_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                   17.2859(3)
_cell_length_b                   21.9920(4)
_cell_length_c                   19.1401(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.412(2)
_cell_angle_gamma                90
_cell_volume                     6979.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    14640
_cell_measurement_theta_min      3.6200
_cell_measurement_theta_max      30.2280

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_F_000             3624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    1.437
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.747
_exptl_absorpt_correction_T_max  0.772
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47969
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.552
_diffrn_reflns_theta_max         30.646
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.832
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.832
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.832
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             21578
_reflns_number_gt                13203
_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       ?
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.1000P)²+20.0000P] 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         17949
_refine_ls_number_parameters     1004
_refine_ls_number_restraints     100
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0554
_refine_ls_wR_factor_ref         0.1729
_refine_ls_wR_factor_gt          0.1521
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_restrained_S_all      0.979
_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
Gd1 Gd 0.27036(2) 0.40062(2) 0.21041(2) 0.02751(8) Uani 1 1 d . . . . .
Co1 Co 0.22303(3) 0.70442(3) -0.03378(3) 0.02664(13) Uani 1 1 d . . . . .
O7 O 0.2739(2) 0.39989(15) 0.33637(17) 0.0331(7) Uani 1 1 d . . . . .
F16 F 0.06179(16) 0.45465(14) -0.01858(16) 0.0395(6) Uani 1 1 d . . . . .
O6 O 0.39754(18) 0.35223(15) 0.25382(18) 0.0322(7) Uani 1 1 d . . . . .
O10 O 0.35483(18) 0.44357(16) 0.14171(18) 0.0321(7) Uani 1 1 d . . . . .
N4 N 0.4545(2) 0.60094(18) 0.2372(2) 0.0300(8) Uani 1 1 d . . . . .
O12 O 0.2122(2) 0.78218(15) 0.02124(18) 0.0342(7) Uani 1 1 d . . . . .
N6 N 0.1944(2) 0.60413(17) 0.08019(19) 0.0262(7) Uani 1 1 d . . . . .
O11 O 0.34471(19) 0.72089(15) -0.00733(18) 0.0327(7) Uani 1 1 d . . . . .
O1 O 0.1820(2) 0.32312(16) 0.22210(19) 0.0371(8) Uani 1 1 d . . . . .
O4 O 0.4772(2) 0.64380(17) 0.2032(2) 0.0414(8) Uani 1 1 d . . . . .
O8 O 0.15443(18) 0.45449(15) 0.22032(17) 0.0312(7) Uani 1 1 d . . . . .
F25 F 0.4993(2) 0.82828(17) 0.0275(2) 0.0548(9) Uani 1 1 d . . . . .
F18 F 0.1097(2) 0.37061(15) -0.0456(2) 0.0560(9) Uani 1 1 d . . . . .
O3 O 0.31649(18) 0.49627(15) 0.26235(18) 0.0319(7) Uani 1 1 d . . . . .
F26 F 0.4599(2) 0.77328(19) -0.06871(19) 0.0556(9) Uani 1 1 d . . . . .
F17 F 0.13438(19) 0.45525(18) -0.09247(17) 0.0519(9) Uani 1 1 d . . . . .
O9 O 0.18704(18) 0.42777(15) 0.09323(17) 0.0306(6) Uani 1 1 d . . . . .
O5 O 0.27872(19) 0.32355(15) 0.12502(19) 0.0347(7) Uani 1 1 d . . . . .
F11 F 0.24117(19) 0.25451(19) 0.0101(2) 0.0591(10) Uani 1 1 d . . . . .
N7 N 0.0501(2) 0.64966(17) -0.0735(2) 0.0285(7) Uani 1 1 d . . . . .
F10 F 0.3628(2) 0.22227(16) 0.03088(19) 0.0518(8) Uani 1 1 d . . . . .
N3 N 0.3792(2) 0.53045(17) 0.2643(2) 0.0283(7) Uani 1 1 d . . . . .
N1 N 0.1666(2) 0.26568(19) 0.2117(2) 0.0334(8) Uani 1 1 d . . . . .
F27 F 0.50624(19) 0.73106(18) 0.0365(2) 0.0556(9) Uani 1 1 d . . . . .
N5 N 0.2435(2) 0.64315(17) 0.0566(2) 0.0275(7) Uani 1 1 d . . . . .
C16 C 0.3802(2) 0.5735(2) 0.2171(2) 0.0268(8) Uani 1 1 d . . . . .
F28 F 0.1729(3) 0.90732(17) 0.0027(2) 0.0667(11) Uani 1 1 d . . . . .
N8 N 0.0965(2) 0.69994(18) -0.0649(2) 0.0300(8) Uani 1 1 d . . . . .
C14 C 0.3148(2) 0.59157(19) 0.1559(2) 0.0263(8) Uani 1 1 d . . . . .
F7 F 0.56527(19) 0.36077(18) 0.2901(3) 0.0728(13) Uani 1 1 d . . . . .
F9 F 0.56871(19) 0.27495(18) 0.2379(2) 0.0555(9) Uani 1 1 d . . . . .
F5 F -0.0064(2) 0.4755(2) 0.2102(3) 0.0816(14) Uani 1 1 d . . . . .
C26 C 0.4391(3) 0.3210(2) 0.2230(3) 0.0341(10) Uani 1 1 d . . . . .
C1 C 0.0978(3) 0.2435(2) 0.1708(3) 0.0305(9) Uani 1 1 d . . . . .
C13 C 0.3162(3) 0.6349(2) 0.1022(2) 0.0275(8) Uani 1 1 d . . . . .
H13 H 0.3633 0.6556 0.0990 0.033 Uiso 1 1 calc R U . . .
C31 C 0.3455(3) 0.4537(2) 0.0764(3) 0.0336(10) Uani 1 1 d . . . . .
C15 C 0.2350(2) 0.5732(2) 0.1395(2) 0.0270(8) Uani 1 1 d . . . . .
H15 H 0.2132 0.5441 0.1654 0.032 Uiso 1 1 calc R U . . .
F6 F 0.0603(3) 0.55550(19) 0.2044(2) 0.0685(11) Uani 1 1 d . . . . .
F12 F 0.3323(2) 0.31070(18) -0.01330(19) 0.0600(9) Uani 1 1 d . . . . .
F8 F 0.5243(2) 0.2799(2) 0.33063(19) 0.0610(10) Uani 1 1 d . . . . .
C36 C 0.2374(3) 0.4292(3) 0.3719(3) 0.0408(11) Uani 1 1 d . . . . .
N2 N 0.0984(2) 0.1818(2) 0.1776(3) 0.0421(10) Uani 1 1 d . . . . .
C24 C 0.3372(3) 0.2990(2) 0.1101(3) 0.0365(10) Uani 1 1 d . . . . .
C28 C 0.1261(3) 0.4295(2) -0.0323(3) 0.0337(10) Uani 1 1 d . . . . .
F29 F 0.2851(3) 0.92589(17) 0.0820(3) 0.0700(11) Uani 1 1 d . . . . .
C19 C 0.4761(3) 0.4693(2) 0.3584(3) 0.0433(12) Uani 1 1 d . . . . .
H19A H 0.4342 0.4505 0.3767 0.065 Uiso 1 1 calc R U . . .
H19B H 0.5267 0.4713 0.3978 0.065 Uiso 1 1 calc R U . . .
H19C H 0.4842 0.4450 0.3182 0.065 Uiso 1 1 calc R U . . .
F15 F 0.4150(2) 0.4727(3) -0.0127(2) 0.0761(14) Uani 1 1 d . . . . .
C39 C 0.3750(3) 0.7734(2) 0.0075(3) 0.0340(10) Uani 1 1 d . . . . .
F14 F 0.4481(2) 0.52598(19) 0.0846(3) 0.0703(12) Uani 1 1 d . . . . .
O2 O 0.0417(3) 0.1466(2) 0.1452(3) 0.0674(14) Uani 1 1 d . . . . .
C2 C 0.2139(3) 0.2171(3) 0.2628(3) 0.0449(13) Uani 1 1 d . . . . .
C8 C 0.0483(3) 0.7447(2) -0.0973(3) 0.0321(9) Uani 1 1 d . . . . .
H8 H 0.0643 0.7859 -0.0994 0.039 Uiso 1 1 calc R U . . .
C29 C 0.2011(3) 0.4367(2) 0.0334(3) 0.0306(9) Uani 1 1 d . . . . .
C34 C 0.1323(3) 0.4735(2) 0.2722(3) 0.0377(11) Uani 1 1 d . . . . .
C10 C -0.0265(3) 0.6608(2) -0.1110(2) 0.0298(9) Uani 1 1 d . . . . .
H10 H -0.0697 0.6324 -0.1236 0.036 Uiso 1 1 calc R U . . .
C18 C 0.4503(3) 0.5330(2) 0.3317(2) 0.0317(9) Uani 1 1 d . . . . .
C21 C 0.5627(3) 0.5270(3) 0.2670(3) 0.0438(12) Uani 1 1 d . . . . .
H21A H 0.5281 0.4985 0.2326 0.066 Uiso 1 1 calc R U . . .
H21B H 0.6006 0.5041 0.3059 0.066 Uiso 1 1 calc R U . . .
H21C H 0.5929 0.5520 0.2413 0.066 Uiso 1 1 calc R U . . .
C23 C 0.3182(3) 0.2703(3) 0.0336(3) 0.0417(12) Uani 1 1 d . . . . .
C30 C 0.2736(3) 0.4508(2) 0.0195(3) 0.0344(10) Uani 1 1 d . . . . .
H30 H 0.2745 0.4586 -0.0291 0.041 Uiso 1 1 calc R U . . .
C17 C 0.5108(3) 0.5678(2) 0.2998(3) 0.0328(9) Uani 1 1 d . . . . .
F30 F 0.1961(3) 0.8719(2) 0.1112(2) 0.0782(13) Uani 1 1 d . . . . .
C20 C 0.4218(3) 0.5684(3) 0.3883(3) 0.0403(11) Uani 1 1 d . . . . .
H20A H 0.4053 0.6093 0.3699 0.060 Uiso 1 1 calc R U . . .
H20B H 0.4659 0.5712 0.4335 0.060 Uiso 1 1 calc R U . . .
H20C H 0.3759 0.5473 0.3979 0.060 Uiso 1 1 calc R U . . .
C41 C 0.2622(3) 0.8248(2) 0.0327(3) 0.0358(10) Uani 1 1 d . . . . .
C25 C 0.4172(3) 0.2953(2) 0.1538(3) 0.0367(10) Uani 1 1 d . . . . .
H25 H 0.4566 0.2752 0.1361 0.044 Uiso 1 1 calc R U . . .
F13 F 0.4820(2) 0.4340(2) 0.0869(3) 0.0730(12) Uani 1 1 d . . . . .
C22 C 0.5621(3) 0.6150(3) 0.3507(3) 0.0430(12) Uani 1 1 d . . . . .
H22A H 0.5909 0.6399 0.3236 0.064 Uiso 1 1 calc R U . . .
H22B H 0.6012 0.5944 0.3909 0.064 Uiso 1 1 calc R U . . .
H22C H 0.5272 0.6411 0.3702 0.064 Uiso 1 1 calc R U . . .
C27 C 0.5261(3) 0.3092(3) 0.2706(3) 0.0422(12) Uani 1 1 d . . . . .
C3 C 0.1799(3) 0.1594(3) 0.2193(4) 0.0518(16) Uani 1 1 d . . . . .
C40 C 0.3395(3) 0.8254(2) 0.0260(3) 0.0355(10) Uani 1 1 d . . . . .
H40 H 0.3693 0.8623 0.0344 0.043 Uiso 1 1 calc R U . . .
C35 C 0.1682(4) 0.4654(3) 0.3460(3) 0.0444(12) Uani 1 1 d . . . . .
H35 H 0.1454 0.4847 0.3800 0.053 Uiso 1 1 calc R U . . .
C32 C 0.4232(3) 0.4716(3) 0.0568(3) 0.0433(12) Uani 1 1 d . . . . .
C7 C 0.1706(4) 0.1051(3) 0.2664(5) 0.079(3) Uani 1 1 d . . . . .
H7A H 0.1331 0.1157 0.2945 0.119 Uiso 1 1 calc R U . . .
H7B H 0.2232 0.0947 0.2998 0.119 Uiso 1 1 calc R U . . .
H7C H 0.1495 0.0702 0.2350 0.119 Uiso 1 1 calc R U . . .
C38 C 0.4615(3) 0.7761(3) 0.0017(3) 0.0437(12) Uani 1 1 d . . . . .
C33 C 0.0537(4) 0.5106(3) 0.2488(3) 0.0548(16) Uani 1 1 d . . . . .
C4 C 0.3035(3) 0.2260(3) 0.2757(4) 0.064(2) Uani 1 1 d . . . . .
H4A H 0.3151 0.2328 0.2291 0.096 Uiso 1 1 calc R U . . .
H4B H 0.3323 0.1897 0.2992 0.096 Uiso 1 1 calc R U . . .
H4C H 0.3214 0.2614 0.3074 0.096 Uiso 1 1 calc R U . . .
C42 C 0.2300(4) 0.8832(3) 0.0583(3) 0.0493(14) Uani 1 1 d . . . . .
F4 F 0.0310(4) 0.5337(3) 0.3021(3) 0.118(3) Uani 1 1 d . . . . .
C6 C 0.2223(4) 0.1415(3) 0.1630(5) 0.073(2) Uani 1 1 d . . . . .
H6A H 0.1926 0.1084 0.1328 0.110 Uiso 1 1 calc R U . . .
H6B H 0.2773 0.1279 0.1877 0.110 Uiso 1 1 calc R U . . .
H6C H 0.2246 0.1766 0.1321 0.110 Uiso 1 1 calc R U . . .
O13 O 0.2169(2) 0.75934(15) -0.12496(18) 0.0341(7) Uani 1 1 d . . . . .
O14 O 0.23212(19) 0.63119(15) -0.09751(18) 0.0311(7) Uani 1 1 d . . . . .
C11 C 0.0840(3) 0.5932(2) -0.0366(2) 0.0287(9) Uani 1 1 d . . . . .
H11A H 0.1323 0.5816 -0.0516 0.034 Uiso 1 1 calc R U . . .
H11B H 0.0438 0.5601 -0.0512 0.034 Uiso 1 1 calc R U . . .
C12 C 0.1073(3) 0.6009(2) 0.0465(2) 0.0303(9) Uani 1 1 d . . . . .
H12A H 0.0821 0.6385 0.0582 0.036 Uiso 1 1 calc R U . . .
H12B H 0.0853 0.5663 0.0679 0.036 Uiso 1 1 calc R U . . .
C44 C 0.2345(3) 0.7424(2) -0.1807(3) 0.0343(10) Uani 1 1 d . . . . .
C45 C 0.2502(3) 0.6835(2) -0.2008(3) 0.0373(10) Uani 1 1 d . . . . .
H45 H 0.2641 0.6776 -0.2449 0.045 Uiso 1 1 calc R U . . .
C46 C 0.2461(3) 0.6334(2) -0.1579(3) 0.0341(10) Uani 1 1 d . . . . .
F1 F 0.2494(4) 0.3750(3) 0.4788(3) 0.112(2) Uani 1 1 d . . . . .
C37 C 0.2713(4) 0.4231(3) 0.4543(3) 0.0550(15) Uani 1 1 d D . . . .
C5 C 0.1882(5) 0.2249(4) 0.3329(4) 0.071(2) Uani 1 1 d . . . . .
H5A H 0.1962 0.2673 0.3491 0.107 Uiso 1 1 calc R U . . .
H5B H 0.2210 0.1982 0.3709 0.107 Uiso 1 1 calc R U . . .
H5C H 0.1312 0.2141 0.3233 0.107 Uiso 1 1 calc R U . . .
F3 F 0.2767(11) 0.4763(5) 0.4891(5) 0.065(5) Uani 0.43(2) 1 d D U P A 1
F2 F 0.3517(4) 0.4076(4) 0.4723(3) 0.076(3) Uani 0.685(15) 1 d . . P A 1
F24 F 0.2319(3) 0.77867(19) -0.29958(19) 0.0637(10) Uani 1 1 d . . . . .
F22 F 0.3220(3) 0.8146(2) -0.2107(2) 0.0887(16) Uani 1 1 d . . . . .
F23 F 0.2031(4) 0.8424(3) -0.2264(3) 0.111(2) Uani 1 1 d . U . . .
F19A F 0.2994(7) 0.5335(3) -0.1386(3) 0.076(3) Uani 0.75(2) 1 d . U P B 1
F20 F 0.3007(18) 0.5724(6) -0.2371(12) 0.070(4) Uani 0.57(5) 1 d . U P B 1
C43 C 0.2442(4) 0.7952(3) -0.2308(3) 0.0482(13) Uani 1 1 d . . . . .
C47 C 0.2581(4) 0.5709(3) -0.1881(4) 0.0514(13) Uani 1 1 d D U . . .
F21 F 0.1878(4) 0.5433(3) -0.2108(6) 0.122(4) Uani 0.852(15) 1 d . U P B 1
Cl1 Cl 0.0374(2) 0.78396(19) -0.3003(3) 0.1431(12) Uani 1 1 d D U . . .
C9 C -0.0299(3) 0.7222(2) -0.1278(3) 0.0312(9) Uani 1 1 d . . . . .
Cl3 Cl -0.0219(4) 0.7301(3) -0.4392(2) 0.196(2) Uani 1 1 d . U . . .
Cl2 Cl -0.0001(4) 0.6588(2) -0.3095(3) 0.186(2) Uani 1 1 d . U . . .
C48 C 0.0353(8) 0.7182(5) -0.3536(7) 0.129(2) Uani 1 1 d D U . . .
H48 H 0.0915 0.7085 -0.3545 0.154 Uiso 1 1 calc R U . . .
F2A F 0.3341(8) 0.4611(7) 0.4784(6) 0.061(5) Uani 0.315(15) 1 d D U P A 2
F3A F 0.2271(11) 0.4557(6) 0.4919(4) 0.081(4) Uani 0.57(2) 1 d . U P A 2
F21A F 0.2288(19) 0.5238(8) -0.1577(15) 0.050(7) Uani 0.148(15) 1 d D U P B 2
F19 F 0.3394(15) 0.5544(12) -0.1517(15) 0.078(6) Uani 0.25(2) 1 d . U P B 2
F20A F 0.262(2) 0.5686(7) -0.2530(8) 0.064(5) Uani 0.43(5) 1 d . U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O1 2.341(3) . ?
Gd1 O3 2.367(3) . ?
Gd1 O6 2.371(3) . ?
Gd1 O9 2.374(3) . ?
Gd1 O8 2.381(3) . ?
Gd1 O5 2.387(3) . ?
Gd1 O7 2.394(3) . ?
Gd1 O10 2.416(3) . ?
Co1 O12 2.045(3) . ?
Co1 O11 2.052(3) . ?
Co1 O14 2.053(3) . ?
Co1 N8 2.100(4) . ?
Co1 O13 2.100(3) . ?
Co1 N5 2.141(4) . ?
O7 C36 1.232(7) . ?
F16 C28 1.334(6) . ?
O6 C26 1.256(6) . ?
O10 C31 1.235(6) . ?
N4 O4 1.269(5) . ?
N4 C16 1.372(6) . ?
N4 C17 1.502(6) . ?
O12 C41 1.251(6) . ?
N6 C15 1.340(5) . ?
N6 N5 1.371(5) . ?
N6 C12 1.462(5) . ?
O11 C39 1.266(6) . ?
O1 N1 1.295(5) . ?
O8 C34 1.234(6) . ?
F25 C38 1.343(7) . ?
F18 C28 1.335(6) . ?
O3 N3 1.312(5) . ?
F26 C38 1.342(7) . ?
F17 C28 1.326(6) . ?
O9 C29 1.251(6) . ?
O5 C24 1.248(6) . ?
F11 C23 1.325(6) . ?
N7 C10 1.338(5) . ?
N7 N8 1.349(5) . ?
N7 C11 1.467(6) . ?
F10 C23 1.317(6) . ?
N3 C16 1.312(6) . ?
N3 C18 1.510(5) . ?
N1 C1 1.319(6) . ?
N1 C2 1.521(6) . ?
F27 C38 1.316(7) . ?
N5 C13 1.324(5) . ?
C16 C14 1.435(6) . ?
F28 C42 1.339(7) . ?
N8 C8 1.326(6) . ?
C14 C15 1.385(6) . ?
C14 C13 1.407(6) . ?
F7 C27 1.320(7) . ?
F9 C27 1.326(6) . ?
F5 C33 1.336(9) . ?
C26 C25 1.390(7) . ?
C26 C27 1.545(6) . ?
C1 N2 1.363(6) . ?
C1 C9 1.440(6) 3_565 ?
C13 H13 0.9500 . ?
C31 C30 1.403(7) . ?
C31 C32 1.543(7) . ?
C15 H15 0.9500 . ?
F6 C33 1.329(8) . ?
F12 C23 1.334(7) . ?
F8 C27 1.324(7) . ?
C36 C35 1.406(8) . ?
C36 C37 1.525(7) . ?
N2 O2 1.265(6) . ?
N2 C3 1.493(6) . ?
C24 C25 1.403(6) . ?
C24 C23 1.542(8) . ?
C28 C29 1.538(6) . ?
F29 C42 1.323(7) . ?
C19 C18 1.514(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
F15 C32 1.298(7) . ?
C39 C40 1.392(7) . ?
C39 C38 1.532(7) . ?
F14 C32 1.331(7) . ?
C2 C4 1.512(8) . ?
C2 C5 1.536(10) . ?
C2 C3 1.540(9) . ?
C8 C9 1.403(6) . ?
C8 H8 0.9500 . ?
C29 C30 1.388(6) . ?
C34 C35 1.386(7) . ?
C34 C33 1.539(7) . ?
C10 C9 1.387(6) . ?
C10 H10 0.9500 . ?
C18 C20 1.525(7) . ?
C18 C17 1.554(7) . ?
C21 C17 1.525(7) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C30 H30 0.9500 . ?
C17 C22 1.525(7) . ?
F30 C42 1.330(8) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C41 C40 1.377(7) . ?
C41 C42 1.536(8) . ?
C25 H25 0.9500 . ?
F13 C32 1.311(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C3 C6 1.517(11) . ?
C3 C7 1.532(8) . ?
C40 H40 0.9500 . ?
C35 H35 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C33 F4 1.296(7) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
O13 C44 1.247(6) . ?
O14 C46 1.246(6) . ?
C11 C12 1.536(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C44 C45 1.399(7) . ?
C44 C43 1.546(7) . ?
C45 C46 1.389(7) . ?
C45 H45 0.9500 . ?
C46 C47 1.528(8) . ?
F1 C37 1.257(8) . ?
C37 F3 1.335(8) . ?
C37 F2A 1.345(8) . ?
C37 F2 1.378(9) . ?
C37 F3A 1.387(13) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
F24 C43 1.323(7) . ?
F22 C43 1.358(8) . ?
F23 C43 1.275(8) . ?
F19A C47 1.304(9) . ?
F20 C47 1.346(12) . ?
C47 F20A 1.263(15) . ?
C47 F21 1.317(9) . ?
C47 F21A 1.354(10) . ?
C47 F19 1.43(2) . ?
Cl1 C48 1.765(9) . ?
C9 C1 1.440(6) 3_565 ?
Cl3 C48 1.677(14) . ?
Cl2 C48 1.756(14) . ?
C48 H48 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Gd1 O3 139.33(12) . . ?
O1 Gd1 O6 101.83(12) . . ?
O3 Gd1 O6 94.74(11) . . ?
O1 Gd1 O9 92.03(11) . . ?
O3 Gd1 O9 102.46(11) . . ?
O6 Gd1 O9 134.33(11) . . ?
O1 Gd1 O8 76.60(12) . . ?
O3 Gd1 O8 73.47(11) . . ?
O6 Gd1 O8 155.94(11) . . ?
O9 Gd1 O8 69.54(11) . . ?
O1 Gd1 O5 73.49(13) . . ?
O3 Gd1 O5 147.17(11) . . ?
O6 Gd1 O5 72.05(11) . . ?
O9 Gd1 O5 70.71(11) . . ?
O8 Gd1 O5 128.53(11) . . ?
O1 Gd1 O7 74.38(12) . . ?
O3 Gd1 O7 70.93(11) . . ?
O6 Gd1 O7 83.49(12) . . ?
O9 Gd1 O7 142.10(11) . . ?
O8 Gd1 O7 72.90(11) . . ?
O5 Gd1 O7 134.06(12) . . ?
O1 Gd1 O10 147.94(12) . . ?
O3 Gd1 O10 72.39(11) . . ?
O6 Gd1 O10 73.93(11) . . ?
O9 Gd1 O10 71.71(11) . . ?
O8 Gd1 O10 120.02(11) . . ?
O5 Gd1 O10 75.06(12) . . ?
O7 Gd1 O10 134.67(11) . . ?
O12 Co1 O11 87.82(14) . . ?
O12 Co1 O14 174.72(13) . . ?
O11 Co1 O14 92.29(13) . . ?
O12 Co1 N8 86.88(14) . . ?
O11 Co1 N8 172.29(14) . . ?
O14 Co1 N8 92.48(14) . . ?
O12 Co1 O13 87.51(14) . . ?
O11 Co1 O13 84.91(13) . . ?
O14 Co1 O13 87.24(13) . . ?
N8 Co1 O13 89.28(14) . . ?
O12 Co1 N5 97.39(14) . . ?
O11 Co1 N5 89.29(13) . . ?
O14 Co1 N5 87.89(14) . . ?
N8 Co1 N5 96.93(14) . . ?
O13 Co1 N5 172.27(14) . . ?
C36 O7 Gd1 132.9(3) . . ?
C26 O6 Gd1 132.7(3) . . ?
C31 O10 Gd1 134.1(3) . . ?
O4 N4 C16 125.7(4) . . ?
O4 N4 C17 123.0(4) . . ?
C16 N4 C17 110.8(4) . . ?
C41 O12 Co1 123.8(3) . . ?
C15 N6 N5 111.9(3) . . ?
C15 N6 C12 125.2(4) . . ?
N5 N6 C12 122.8(3) . . ?
C39 O11 Co1 123.1(3) . . ?
N1 O1 Gd1 143.9(3) . . ?
C34 O8 Gd1 133.8(3) . . ?
N3 O3 Gd1 134.3(3) . . ?
C29 O9 Gd1 133.0(3) . . ?
C24 O5 Gd1 132.3(3) . . ?
C10 N7 N8 112.3(4) . . ?
C10 N7 C11 127.9(4) . . ?
N8 N7 C11 119.5(3) . . ?
O3 N3 C16 124.4(4) . . ?
O3 N3 C18 120.8(4) . . ?
C16 N3 C18 113.3(4) . . ?
O1 N1 C1 124.3(4) . . ?
O1 N1 C2 122.5(4) . . ?
C1 N1 C2 110.6(4) . . ?
C13 N5 N6 104.9(4) . . ?
C13 N5 Co1 121.9(3) . . ?
N6 N5 Co1 133.1(3) . . ?
N3 C16 N4 108.5(4) . . ?
N3 C16 C14 127.0(4) . . ?
N4 C16 C14 124.5(4) . . ?
C8 N8 N7 106.1(3) . . ?
C8 N8 Co1 124.4(3) . . ?
N7 N8 Co1 127.6(3) . . ?
C15 C14 C13 104.7(4) . . ?
C15 C14 C16 127.5(4) . . ?
C13 C14 C16 127.7(4) . . ?
O6 C26 C25 129.3(4) . . ?
O6 C26 C27 113.9(4) . . ?
C25 C26 C27 116.8(4) . . ?
N1 C1 N2 109.3(4) . . ?
N1 C1 C9 126.7(4) . 3_565 ?
N2 C1 C9 123.9(4) . 3_565 ?
N5 C13 C14 111.4(4) . . ?
N5 C13 H13 124.3 . . ?
C14 C13 H13 124.3 . . ?
O10 C31 C30 127.7(4) . . ?
O10 C31 C32 114.7(4) . . ?
C30 C31 C32 117.6(4) . . ?
N6 C15 C14 107.0(4) . . ?
N6 C15 H15 126.5 . . ?
C14 C15 H15 126.5 . . ?
O7 C36 C35 128.3(5) . . ?
O7 C36 C37 114.7(5) . . ?
C35 C36 C37 117.0(5) . . ?
O2 N2 C1 125.3(4) . . ?
O2 N2 C3 122.9(5) . . ?
C1 N2 C3 111.1(4) . . ?
O5 C24 C25 128.0(5) . . ?
O5 C24 C23 115.2(4) . . ?
C25 C24 C23 116.8(5) . . ?
F17 C28 F16 107.1(4) . . ?
F17 C28 F18 108.6(4) . . ?
F16 C28 F18 107.1(4) . . ?
F17 C28 C29 113.2(4) . . ?
F16 C28 C29 110.6(4) . . ?
F18 C28 C29 109.9(4) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O11 C39 C40 128.5(4) . . ?
O11 C39 C38 111.8(5) . . ?
C40 C39 C38 119.7(5) . . ?
C4 C2 N1 110.7(4) . . ?
C4 C2 C5 112.2(6) . . ?
N1 C2 C5 104.3(5) . . ?
C4 C2 C3 114.3(6) . . ?
N1 C2 C3 100.3(4) . . ?
C5 C2 C3 113.8(5) . . ?
N8 C8 C9 109.7(4) . . ?
N8 C8 H8 125.1 . . ?
C9 C8 H8 125.1 . . ?
O9 C29 C30 129.0(4) . . ?
O9 C29 C28 113.4(4) . . ?
C30 C29 C28 117.6(4) . . ?
O8 C34 C35 128.8(5) . . ?
O8 C34 C33 113.2(4) . . ?
C35 C34 C33 118.0(5) . . ?
N7 C10 C9 105.9(4) . . ?
N7 C10 H10 127.1 . . ?
C9 C10 H10 127.1 . . ?
N3 C18 C19 110.3(4) . . ?
N3 C18 C20 106.1(4) . . ?
C19 C18 C20 110.8(4) . . ?
N3 C18 C17 99.1(3) . . ?
C19 C18 C17 115.0(4) . . ?
C20 C18 C17 114.6(4) . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
F10 C23 F11 108.6(5) . . ?
F10 C23 F12 106.7(5) . . ?
F11 C23 F12 107.7(4) . . ?
F10 C23 C24 113.3(4) . . ?
F11 C23 C24 110.7(5) . . ?
F12 C23 C24 109.6(4) . . ?
C29 C30 C31 120.7(4) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
N4 C17 C22 108.0(4) . . ?
N4 C17 C21 106.3(4) . . ?
C22 C17 C21 111.1(4) . . ?
N4 C17 C18 101.3(3) . . ?
C22 C17 C18 114.8(4) . . ?
C21 C17 C18 114.3(4) . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O12 C41 C40 129.2(5) . . ?
O12 C41 C42 112.8(5) . . ?
C40 C41 C42 118.0(5) . . ?
C26 C25 C24 120.0(5) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
F7 C27 F8 108.0(5) . . ?
F7 C27 F9 108.2(5) . . ?
F8 C27 F9 106.6(5) . . ?
F7 C27 C26 111.0(4) . . ?
F8 C27 C26 109.6(4) . . ?
F9 C27 C26 113.2(4) . . ?
N2 C3 C6 106.2(6) . . ?
N2 C3 C7 109.3(4) . . ?
C6 C3 C7 111.6(6) . . ?
N2 C3 C2 100.1(4) . . ?
C6 C3 C2 114.3(5) . . ?
C7 C3 C2 114.3(6) . . ?
C41 C40 C39 121.6(4) . . ?
C41 C40 H40 119.2 . . ?
C39 C40 H40 119.2 . . ?
C34 C35 C36 121.6(5) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 H35 119.2 . . ?
F15 C32 F13 107.9(5) . . ?
F15 C32 F14 108.7(5) . . ?
F13 C32 F14 105.5(5) . . ?
F15 C32 C31 113.8(4) . . ?
F13 C32 C31 110.8(5) . . ?
F14 C32 C31 109.7(4) . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
F27 C38 F26 108.4(5) . . ?
F27 C38 F25 107.6(4) . . ?
F26 C38 F25 106.2(4) . . ?
F27 C38 C39 112.3(4) . . ?
F26 C38 C39 109.0(4) . . ?
F25 C38 C39 113.0(5) . . ?
F4 C33 F6 108.1(6) . . ?
F4 C33 F5 107.6(6) . . ?
F6 C33 F5 105.7(5) . . ?
F4 C33 C34 114.7(5) . . ?
F6 C33 C34 110.5(5) . . ?
F5 C33 C34 109.9(5) . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
F29 C42 F30 107.5(5) . . ?
F29 C42 F28 106.9(5) . . ?
F30 C42 F28 107.1(5) . . ?
F29 C42 C41 114.3(5) . . ?
F30 C42 C41 111.4(5) . . ?
F28 C42 C41 109.3(5) . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C44 O13 Co1 124.9(3) . . ?
C46 O14 Co1 126.0(3) . . ?
N7 C11 C12 110.9(4) . . ?
N7 C11 H11A 109.5 . . ?
C12 C11 H11A 109.5 . . ?
N7 C11 H11B 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 108.0 . . ?
N6 C12 C11 113.5(4) . . ?
N6 C12 H12A 108.9 . . ?
C11 C12 H12A 108.9 . . ?
N6 C12 H12B 108.9 . . ?
C11 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
O13 C44 C45 128.7(5) . . ?
O13 C44 C43 113.7(5) . . ?
C45 C44 C43 117.5(5) . . ?
C46 C45 C44 121.7(5) . . ?
C46 C45 H45 119.1 . . ?
C44 C45 H45 119.1 . . ?
O14 C46 C45 129.4(5) . . ?
O14 C46 C47 113.6(4) . . ?
C45 C46 C47 117.0(5) . . ?
F1 C37 F3 122.4(10) . . ?
F1 C37 F2A 133.9(8) . . ?
F1 C37 F2 94.9(6) . . ?
F3 C37 F2 99.7(9) . . ?
F1 C37 F3A 88.5(9) . . ?
F2A C37 F3A 90.6(11) . . ?
F1 C37 C36 113.1(5) . . ?
F3 C37 C36 113.0(6) . . ?
F2A C37 C36 109.7(7) . . ?
F2 C37 C36 110.2(5) . . ?
F3A C37 C36 112.6(6) . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
F23 C43 F24 110.7(5) . . ?
F23 C43 F22 104.5(6) . . ?
F24 C43 F22 103.6(5) . . ?
F23 C43 C44 114.3(5) . . ?
F24 C43 C44 113.3(5) . . ?
F22 C43 C44 109.4(5) . . ?
F19A C47 F21 102.3(8) . . ?
F19A C47 F20 103.1(11) . . ?
F21 C47 F20 114.7(15) . . ?
F20A C47 F21A 121.6(15) . . ?
F20A C47 F19 99(2) . . ?
F21A C47 F19 92(2) . . ?
F20A C47 C46 117.4(9) . . ?
F19A C47 C46 113.3(6) . . ?
F21 C47 C46 109.1(5) . . ?
F20 C47 C46 113.7(8) . . ?
F21A C47 C46 114.6(11) . . ?
F19 C47 C46 105.3(10) . . ?
C10 C9 C8 105.9(4) . . ?
C10 C9 C1 128.1(4) . 3_565 ?
C8 C9 C1 125.9(4) . 3_565 ?
Cl3 C48 Cl2 113.3(8) . . ?
Cl3 C48 Cl1 110.3(7) . . ?
Cl2 C48 Cl1 106.6(7) . . ?
Cl3 C48 H48 108.8 . . ?
Cl2 C48 H48 108.8 . . ?
Cl1 C48 H48 108.8 . . ?

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
Gd1 O3 N3 C16 92.5(5) . . . . ?
Gd1 O3 N3 C18 -102.2(4) . . . . ?
Gd1 O1 N1 C1 -122.3(5) . . . . ?
Gd1 O1 N1 C2 77.5(6) . . . . ?
C15 N6 N5 C13 1.0(5) . . . . ?
C12 N6 N5 C13 177.0(4) . . . . ?
C15 N6 N5 Co1 178.4(3) . . . . ?
C12 N6 N5 Co1 -5.6(6) . . . . ?
O3 N3 C16 N4 178.1(4) . . . . ?
C18 N3 C16 N4 11.8(5) . . . . ?
O3 N3 C16 C14 0.2(7) . . . . ?
C18 N3 C16 C14 -166.0(4) . . . . ?
O4 N4 C16 N3 178.7(4) . . . . ?
C17 N4 C16 N3 6.6(5) . . . . ?
O4 N4 C16 C14 -3.4(7) . . . . ?
C17 N4 C16 C14 -175.5(4) . . . . ?
C10 N7 N8 C8 0.6(5) . . . . ?
C11 N7 N8 C8 -173.4(4) . . . . ?
C10 N7 N8 Co1 -163.9(3) . . . . ?
C11 N7 N8 Co1 22.2(6) . . . . ?
N3 C16 C14 C15 9.2(8) . . . . ?
N4 C16 C14 C15 -168.3(4) . . . . ?
N3 C16 C14 C13 -175.6(5) . . . . ?
N4 C16 C14 C13 6.9(7) . . . . ?
Gd1 O6 C26 C25 -12.5(8) . . . . ?
Gd1 O6 C26 C27 168.7(3) . . . . ?
O1 N1 C1 N2 -173.8(4) . . . . ?
C2 N1 C1 N2 -11.6(6) . . . . ?
O1 N1 C1 C9 3.5(8) . . . 3_565 ?
C2 N1 C1 C9 165.7(5) . . . 3_565 ?
N6 N5 C13 C14 -0.9(5) . . . . ?
Co1 N5 C13 C14 -178.6(3) . . . . ?
C15 C14 C13 N5 0.4(5) . . . . ?
C16 C14 C13 N5 -175.6(4) . . . . ?
Gd1 O10 C31 C30 10.4(8) . . . . ?
Gd1 O10 C31 C32 -169.5(3) . . . . ?
N5 N6 C15 C14 -0.7(5) . . . . ?
C12 N6 C15 C14 -176.7(4) . . . . ?
C13 C14 C15 N6 0.2(5) . . . . ?
C16 C14 C15 N6 176.3(4) . . . . ?
Gd1 O7 C36 C35 14.4(9) . . . . ?
Gd1 O7 C36 C37 -167.8(3) . . . . ?
N1 C1 N2 O2 -179.5(6) . . . . ?
C9 C1 N2 O2 3.1(9) 3_565 . . . ?
N1 C1 N2 C3 -8.5(6) . . . . ?
C9 C1 N2 C3 174.1(5) 3_565 . . . ?
Gd1 O5 C24 C25 22.0(8) . . . . ?
Gd1 O5 C24 C23 -157.1(3) . . . . ?
Co1 O11 C39 C40 16.8(7) . . . . ?
Co1 O11 C39 C38 -162.2(3) . . . . ?
O1 N1 C2 C4 -50.7(7) . . . . ?
C1 N1 C2 C4 146.7(6) . . . . ?
O1 N1 C2 C5 70.2(6) . . . . ?
C1 N1 C2 C5 -92.4(6) . . . . ?
O1 N1 C2 C3 -171.8(4) . . . . ?
C1 N1 C2 C3 25.6(6) . . . . ?
N7 N8 C8 C9 -0.9(5) . . . . ?
Co1 N8 C8 C9 164.2(3) . . . . ?
Gd1 O9 C29 C30 -20.8(8) . . . . ?
Gd1 O9 C29 C28 157.9(3) . . . . ?
F17 C28 C29 O9 161.8(4) . . . . ?
F16 C28 C29 O9 41.5(6) . . . . ?
F18 C28 C29 O9 -76.6(5) . . . . ?
F17 C28 C29 C30 -19.3(6) . . . . ?
F16 C28 C29 C30 -139.6(4) . . . . ?
F18 C28 C29 C30 102.3(5) . . . . ?
Gd1 O8 C34 C35 -5.0(9) . . . . ?
Gd1 O8 C34 C33 175.5(4) . . . . ?
N8 N7 C10 C9 0.0(5) . . . . ?
C11 N7 C10 C9 173.3(4) . . . . ?
O3 N3 C18 C19 48.4(6) . . . . ?
C16 N3 C18 C19 -144.8(4) . . . . ?
O3 N3 C18 C20 -71.6(5) . . . . ?
C16 N3 C18 C20 95.2(5) . . . . ?
O3 N3 C18 C17 169.4(4) . . . . ?
C16 N3 C18 C17 -23.8(5) . . . . ?
O5 C24 C23 F10 -148.4(5) . . . . ?
C25 C24 C23 F10 32.3(7) . . . . ?
O5 C24 C23 F11 -26.1(7) . . . . ?
C25 C24 C23 F11 154.7(5) . . . . ?
O5 C24 C23 F12 92.6(5) . . . . ?
C25 C24 C23 F12 -86.7(6) . . . . ?
O9 C29 C30 C31 3.4(8) . . . . ?
C28 C29 C30 C31 -175.3(4) . . . . ?
O10 C31 C30 C29 1.9(8) . . . . ?
C32 C31 C30 C29 -178.2(5) . . . . ?
O4 N4 C17 C22 46.0(6) . . . . ?
C16 N4 C17 C22 -141.7(4) . . . . ?
O4 N4 C17 C21 -73.4(5) . . . . ?
C16 N4 C17 C21 98.9(5) . . . . ?
O4 N4 C17 C18 166.9(4) . . . . ?
C16 N4 C17 C18 -20.8(5) . . . . ?
N3 C18 C17 N4 24.3(4) . . . . ?
C19 C18 C17 N4 141.8(4) . . . . ?
C20 C18 C17 N4 -88.2(4) . . . . ?
N3 C18 C17 C22 140.3(4) . . . . ?
C19 C18 C17 C22 -102.2(5) . . . . ?
C20 C18 C17 C22 27.9(6) . . . . ?
N3 C18 C17 C21 -89.6(4) . . . . ?
C19 C18 C17 C21 27.9(6) . . . . ?
C20 C18 C17 C21 157.9(4) . . . . ?
Co1 O12 C41 C40 -14.5(7) . . . . ?
Co1 O12 C41 C42 166.1(3) . . . . ?
O6 C26 C25 C24 -4.9(9) . . . . ?
C27 C26 C25 C24 173.9(5) . . . . ?
O5 C24 C25 C26 -0.1(9) . . . . ?
C23 C24 C25 C26 179.0(5) . . . . ?
O6 C26 C27 F7 -59.5(6) . . . . ?
C25 C26 C27 F7 121.6(6) . . . . ?
O6 C26 C27 F8 59.7(6) . . . . ?
C25 C26 C27 F8 -119.3(5) . . . . ?
O6 C26 C27 F9 178.6(5) . . . . ?
C25 C26 C27 F9 -0.4(7) . . . . ?
O2 N2 C3 C6 76.0(7) . . . . ?
C1 N2 C3 C6 -95.3(6) . . . . ?
O2 N2 C3 C7 -44.6(9) . . . . ?
C1 N2 C3 C7 144.1(6) . . . . ?
O2 N2 C3 C2 -165.0(6) . . . . ?
C1 N2 C3 C2 23.8(6) . . . . ?
C4 C2 C3 N2 -145.8(5) . . . . ?
N1 C2 C3 N2 -27.3(5) . . . . ?
C5 C2 C3 N2 83.5(6) . . . . ?
C4 C2 C3 C6 -32.8(7) . . . . ?
N1 C2 C3 C6 85.7(6) . . . . ?
C5 C2 C3 C6 -163.5(5) . . . . ?
C4 C2 C3 C7 97.5(6) . . . . ?
N1 C2 C3 C7 -144.0(5) . . . . ?
C5 C2 C3 C7 -33.2(7) . . . . ?
O12 C41 C40 C39 -3.3(8) . . . . ?
C42 C41 C40 C39 176.1(5) . . . . ?
O11 C39 C40 C41 1.9(8) . . . . ?
C38 C39 C40 C41 -179.2(4) . . . . ?
O8 C34 C35 C36 -3.3(10) . . . . ?
C33 C34 C35 C36 176.2(6) . . . . ?
O7 C36 C35 C34 -1.7(10) . . . . ?
C37 C36 C35 C34 -179.5(5) . . . . ?
O10 C31 C32 F15 169.7(5) . . . . ?
C30 C31 C32 F15 -10.2(8) . . . . ?
O10 C31 C32 F13 47.9(7) . . . . ?
C30 C31 C32 F13 -132.1(5) . . . . ?
O10 C31 C32 F14 -68.2(6) . . . . ?
C30 C31 C32 F14 111.8(6) . . . . ?
O11 C39 C38 F27 -48.6(6) . . . . ?
C40 C39 C38 F27 132.3(5) . . . . ?
O11 C39 C38 F26 71.5(5) . . . . ?
C40 C39 C38 F26 -107.6(5) . . . . ?
O11 C39 C38 F25 -170.6(4) . . . . ?
C40 C39 C38 F25 10.3(7) . . . . ?
O8 C34 C33 F4 -176.7(6) . . . . ?
C35 C34 C33 F4 3.7(10) . . . . ?
O8 C34 C33 F6 -54.2(7) . . . . ?
C35 C34 C33 F6 126.2(6) . . . . ?
O8 C34 C33 F5 62.0(7) . . . . ?
C35 C34 C33 F5 -117.6(6) . . . . ?
O12 C41 C42 F29 169.7(5) . . . . ?
C40 C41 C42 F29 -9.8(7) . . . . ?
O12 C41 C42 F30 47.6(6) . . . . ?
C40 C41 C42 F30 -131.9(5) . . . . ?
O12 C41 C42 F28 -70.6(6) . . . . ?
C40 C41 C42 F28 109.9(6) . . . . ?
C10 N7 C11 C12 -109.6(5) . . . . ?
N8 N7 C11 C12 63.3(5) . . . . ?
C15 N6 C12 C11 -133.2(4) . . . . ?
N5 N6 C12 C11 51.3(6) . . . . ?
N7 C11 C12 N6 -107.0(4) . . . . ?
Co1 O13 C44 C45 10.3(7) . . . . ?
Co1 O13 C44 C43 -166.1(4) . . . . ?
O13 C44 C45 C46 1.3(8) . . . . ?
C43 C44 C45 C46 177.6(5) . . . . ?
Co1 O14 C46 C45 -7.7(7) . . . . ?
Co1 O14 C46 C47 173.8(4) . . . . ?
C44 C45 C46 O14 -2.9(9) . . . . ?
C44 C45 C46 C47 175.4(5) . . . . ?
O7 C36 C37 F1 -80.1(8) . . . . ?
C35 C36 C37 F1 98.0(7) . . . . ?
O7 C36 C37 F3 135.4(11) . . . . ?
C35 C36 C37 F3 -46.5(13) . . . . ?
O7 C36 C37 F2A 82.2(11) . . . . ?
C35 C36 C37 F2A -99.7(11) . . . . ?
O7 C36 C37 F2 24.8(8) . . . . ?
C35 C36 C37 F2 -157.1(6) . . . . ?
O7 C36 C37 F3A -178.5(9) . . . . ?
C35 C36 C37 F3A -0.4(11) . . . . ?
O13 C44 C43 F23 -27.3(8) . . . . ?
C45 C44 C43 F23 155.8(6) . . . . ?
O13 C44 C43 F24 -155.4(5) . . . . ?
C45 C44 C43 F24 27.7(7) . . . . ?
O13 C44 C43 F22 89.5(6) . . . . ?
C45 C44 C43 F22 -87.4(6) . . . . ?
O14 C46 C47 F20A 171(2) . . . . ?
C45 C46 C47 F20A -8(2) . . . . ?
O14 C46 C47 F19A -39.8(9) . . . . ?
C45 C46 C47 F19A 141.6(8) . . . . ?
O14 C46 C47 F21 73.5(8) . . . . ?
C45 C46 C47 F21 -105.2(8) . . . . ?
O14 C46 C47 F20 -157.1(15) . . . . ?
C45 C46 C47 F20 24.3(16) . . . . ?
O14 C46 C47 F21A 18.8(18) . . . . ?
C45 C46 C47 F21A -159.8(17) . . . . ?
O14 C46 C47 F19 -80.4(16) . . . . ?
C45 C46 C47 F19 100.9(16) . . . . ?
N7 C10 C9 C8 -0.5(5) . . . . ?
N7 C10 C9 C1 176.6(5) . . . 3_565 ?
N8 C8 C9 C10 0.9(6) . . . . ?
N8 C8 C9 C1 -176.4(5) . . . 3_565 ?

_refine_diff_density_max         1.890
_refine_diff_density_min         -1.535
_refine_diff_density_rms         0.133




####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2419395'
loop_
_audit_author_name
_audit_author_address
'Hongdao Li'
;Taiyuan Institute of Technology
China
;
_audit_update_record             
;
2025-01-24 deposited with the CCDC.	2025-05-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C51 H45 Cl3 Co Dy F30 N8 O14'
_chemical_formula_sum            'C51 H45 Cl3 Co Dy F30 N8 O14'
_chemical_formula_weight         1891.73

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'
F F 0.0171 0.0103 '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'

_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                   17.1476(5)
_cell_length_b                   22.0824(7)
_cell_length_c                   19.8106(6)
_cell_angle_alpha                90
_cell_angle_beta                 108.3030(10)
_cell_angle_gamma                90
_cell_volume                     7122.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9061
_cell_measurement_theta_min      3.48
_cell_measurement_theta_max      57.01

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_F_000             3732
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    1.529
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_T_max  0.759
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            64388
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.251
_diffrn_reflns_theta_max         26.386
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             14586
_reflns_number_gt                12155
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.1000P)²+50.0000P] 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         14469
_refine_ls_number_parameters     1022
_refine_ls_number_restraints     203
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0672
_refine_ls_wR_factor_ref         0.2023
_refine_ls_wR_factor_gt          0.1957
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001

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 0.27527(2) 0.59220(2) 0.21218(2) 0.03206(12) Uani 1 1 d . . . . .
Co2 Co 0.22658(5) 0.29324(4) -0.03537(5) 0.0335(2) Uani 1 1 d . . . . .
F15 F 0.2440(5) 0.5534(5) 0.4879(3) 0.123(3) Uani 1 1 d D . . . .
O7 O 0.2887(3) 0.5914(2) 0.3341(2) 0.0370(10) Uani 1 1 d . . . . .
O8 O 0.1613(3) 0.5387(2) 0.2216(2) 0.0347(10) Uani 1 1 d . . . . .
F12 F 0.0584(2) 0.53833(19) -0.0127(2) 0.0424(9) Uani 1 1 d . . . . .
N6 N 0.1990(3) 0.3887(2) 0.0794(3) 0.0316(11) Uani 1 1 d . . . . .
O10 O 0.1880(3) 0.5662(2) 0.0988(2) 0.0319(9) Uani 1 1 d . . . . .
N5 N 0.2496(3) 0.3517(2) 0.0565(3) 0.0315(11) Uani 1 1 d . . . . .
F11 F 0.1285(3) 0.5471(2) -0.0842(2) 0.0532(11) Uani 1 1 d . . . . .
O6 O 0.2751(3) 0.6709(2) 0.1326(3) 0.0436(12) Uani 1 1 d . . . . .
O1 O 0.3231(3) 0.4968(2) 0.2577(2) 0.0332(9) Uani 1 1 d . . . . .
N1 N 0.3876(3) 0.4634(2) 0.2613(3) 0.0312(11) Uani 1 1 d . . . . .
C14 C 0.3217(4) 0.4015(3) 0.1547(3) 0.0321(13) Uani 1 1 d . . . . .
C33 C 0.1218(4) 0.5679(3) -0.0237(4) 0.0361(14) Uani 1 1 d . . . . .
O9 O 0.3584(3) 0.5541(2) 0.1452(2) 0.0346(10) Uani 1 1 d . . . . .
O2 O 0.4897(3) 0.3527(2) 0.2042(3) 0.0512(13) Uani 1 1 d . . . . .
N3 N -0.1710(4) 0.2760(3) -0.2264(3) 0.0420(14) Uani 1 1 d . . . . .
F10 F 0.0994(3) 0.6261(2) -0.0322(3) 0.0628(14) Uani 1 1 d . . . . .
O5 O 0.4029(3) 0.6417(2) 0.2547(2) 0.0372(10) Uani 1 1 d . . . . .
C16 C 0.3900(4) 0.4209(3) 0.2154(3) 0.0303(13) Uani 1 1 d . . . . .
N2 N 0.4664(3) 0.3947(3) 0.2366(3) 0.0359(12) Uani 1 1 d . . . . .
C13 C 0.3238(4) 0.3599(3) 0.1019(3) 0.0329(13) Uani 1 1 d . . . . .
H13 H 0.3720 0.3403 0.0992 0.039 Uiso 1 1 calc R U . . .
N8 N 0.0970(3) 0.2981(2) -0.0699(3) 0.0369(12) Uani 1 1 d . . . . .
C15 C 0.2412(4) 0.4194(3) 0.1379(3) 0.0321(13) Uani 1 1 d . . . . .
H15 H 0.2195 0.4480 0.1630 0.039 Uiso 1 1 calc R U . . .
N7 N 0.0507(3) 0.3495(2) -0.0758(3) 0.0326(11) Uani 1 1 d . . . . .
F6 F 0.5724(3) 0.6364(3) 0.2871(5) 0.117(3) Uani 1 1 d . . . . .
F4 F 0.5715(3) 0.7228(3) 0.2383(3) 0.0784(17) Uani 1 1 d . . . . .
C1 C -0.1019(4) 0.2510(3) -0.1885(4) 0.0357(14) Uani 1 1 d . . . . .
F2 F 0.3551(4) 0.7662(3) 0.0330(4) 0.092(2) Uani 1 1 d . . . . .
C10 C -0.0263(4) 0.3409(3) -0.1172(4) 0.0353(14) Uani 1 1 d . . . . .
H10 H -0.0689 0.3703 -0.1293 0.042 Uiso 1 1 calc R U . . .
C9 C -0.0327(4) 0.2807(3) -0.1395(4) 0.0356(14) Uani 1 1 d . . . . .
F7 F 0.4152(4) 0.5325(4) -0.0059(3) 0.100(2) Uani 1 1 d . U . . .
C34 C 0.1998(4) 0.5606(3) 0.0395(3) 0.0299(12) Uani 1 1 d . . . . .
C26 C 0.2502(5) 0.5653(3) 0.3689(4) 0.0428(16) Uani 1 1 d . . . . .
C36 C 0.3472(4) 0.5453(3) 0.0809(4) 0.0384(15) Uani 1 1 d . . . . .
C18 C 0.4614(4) 0.4616(3) 0.3277(3) 0.0367(15) Uani 1 1 d . . . . .
F17 F -0.0020(4) 0.5214(4) 0.2109(5) 0.109(3) Uani 1 1 d . . . . .
F5 F 0.5331(4) 0.7146(3) 0.3294(3) 0.090(2) Uani 1 1 d . . . . .
F8 F 0.4527(4) 0.4756(3) 0.0867(5) 0.102(2) Uani 1 1 d . . . . .
C19 C 0.4339(5) 0.4256(4) 0.3823(4) 0.0475(18) Uani 1 1 d . . . . .
H19A H 0.3807 0.4408 0.3834 0.071 Uiso 1 1 calc R U . . .
H19B H 0.4747 0.4303 0.4294 0.071 Uiso 1 1 calc R U . . .
H19C H 0.4289 0.3827 0.3691 0.071 Uiso 1 1 calc R U . . .
N4 N -0.1032(4) 0.1912(3) -0.2063(4) 0.0491(16) Uani 1 1 d . . . . .
F14B F 0.2767(15) 0.6281(4) 0.4682(8) 0.073(6) Uani 0.39(3) 1 d D U P A 2
C25 C 0.1779(5) 0.5315(4) 0.3447(4) 0.0522(19) Uani 1 1 d . . . . .
H25 H 0.1546 0.5150 0.3783 0.063 Uiso 1 1 calc R U . . .
C24 C 0.1394(5) 0.5215(3) 0.2729(4) 0.0429(16) Uani 1 1 d . . . . .
C20 C 0.4864(5) 0.5256(3) 0.3555(4) 0.0468(18) Uani 1 1 d . . . . .
H20A H 0.4958 0.5502 0.3177 0.070 Uiso 1 1 calc R U . . .
H20B H 0.5370 0.5237 0.3960 0.070 Uiso 1 1 calc R U . . .
H20C H 0.4425 0.5437 0.3707 0.070 Uiso 1 1 calc R U . . .
C21 C 0.5727(5) 0.4713(4) 0.2671(5) 0.0510(19) Uani 1 1 d . . . . .
H21A H 0.5995 0.4479 0.2385 0.076 Uiso 1 1 calc R U . . .
H21B H 0.6145 0.4919 0.3056 0.076 Uiso 1 1 calc R U . . .
H21C H 0.5359 0.5014 0.2369 0.076 Uiso 1 1 calc R U . . .
C31 C 0.4430(4) 0.6744(3) 0.2246(4) 0.0412(16) Uani 1 1 d . . . . .
C17 C 0.5235(4) 0.4289(3) 0.2984(4) 0.0385(15) Uani 1 1 d . . . . .
F9 F 0.4858(4) 0.5661(4) 0.0936(5) 0.106(3) Uani 1 1 d . . . . .
F18 F 0.0616(4) 0.4409(3) 0.2070(4) 0.0858(19) Uani 1 1 d . . . . .
F13 F 0.3540(6) 0.5391(5) 0.4732(3) 0.148(4) Uani 1 1 d . . . . .
C27 C 0.2890(6) 0.5705(3) 0.4494(4) 0.054(2) Uani 1 1 d D . . . .
C37 C 0.4252(5) 0.5284(5) 0.0609(5) 0.055(2) Uani 1 1 d . . . . .
F16 F 0.0360(5) 0.4646(5) 0.3014(4) 0.127(3) Uani 1 1 d . U . . .
C30 C 0.4142(5) 0.7029(4) 0.1583(4) 0.0502(19) Uani 1 1 d . . . . .
H30 H 0.4512 0.7250 0.1407 0.060 Uiso 1 1 calc R U . . .
C8 C 0.0467(4) 0.2563(3) -0.1075(4) 0.0414(16) Uani 1 1 d . . . . .
H8 H 0.0619 0.2156 -0.1125 0.050 Uiso 1 1 calc R U . . .
C28 C 0.3035(5) 0.7324(4) 0.0477(5) 0.068(3) Uani 1 1 d D U . . .
C29 C 0.3310(5) 0.6990(3) 0.1178(4) 0.0470(18) Uani 1 1 d . . . . .
C32 C 0.5321(5) 0.6860(4) 0.2695(5) 0.058(2) Uani 1 1 d . . . . .
C35 C 0.2726(4) 0.5481(3) 0.0254(4) 0.0389(15) Uani 1 1 d . . . . .
H35 H 0.2719 0.5414 -0.0222 0.047 Uiso 1 1 calc R U . . .
C23 C 0.0588(6) 0.4854(5) 0.2501(5) 0.068(3) Uani 1 1 d . . . . .
F1 F 0.2245(8) 0.7484(12) 0.0250(12) 0.076(7) Uani 0.36(3) 1 d D U P B 2
C22 C 0.5799(5) 0.3834(4) 0.3484(4) 0.055(2) Uani 1 1 d . . . . .
H22A H 0.5468 0.3552 0.3664 0.082 Uiso 1 1 calc R U . . .
H22B H 0.6183 0.4049 0.3884 0.082 Uiso 1 1 calc R U . . .
H22C H 0.6107 0.3607 0.3226 0.082 Uiso 1 1 calc R U . . .
O14 O 0.2192(3) 0.2413(2) -0.1263(3) 0.0431(12) Uani 1 1 d . . . . .
O11 O 0.3505(3) 0.2777(2) -0.0075(3) 0.0426(11) Uani 1 1 d . . . . .
O12 O 0.2166(3) 0.2142(2) 0.0149(3) 0.0416(11) Uani 1 1 d . . . . .
O13 O 0.2346(3) 0.3679(2) -0.0943(3) 0.0375(10) Uani 1 1 d . . . . .
O3 O -0.1846(3) 0.3339(2) -0.2274(3) 0.0449(12) Uani 1 1 d . . . . .
C41 C 0.3823(4) 0.2259(4) 0.0060(4) 0.0448(18) Uani 1 1 d . . . . .
C46 C 0.2456(4) 0.3682(3) -0.1542(4) 0.0408(15) Uani 1 1 d . . . . .
O4 O -0.0456(4) 0.1534(3) -0.1796(5) 0.083(2) Uani 1 1 d . . . . .
C39 C 0.2679(5) 0.1725(3) 0.0264(4) 0.0428(16) Uani 1 1 d . . . . .
C3 C -0.2225(6) 0.2334(5) -0.2820(5) 0.075(3) Uani 1 1 d . U . . .
C2 C -0.1823(6) 0.1734(5) -0.2559(6) 0.075(2) Uani 1 1 d . U . . .
F25 F 0.4700(4) 0.2283(3) -0.0633(3) 0.0810(17) Uani 1 1 d . . . . .
C11 C 0.0859(4) 0.4029(3) -0.0353(4) 0.0360(14) Uani 1 1 d . . . . .
H11A H 0.0454 0.4363 -0.0478 0.043 Uiso 1 1 calc R U . . .
H11B H 0.1348 0.4157 -0.0481 0.043 Uiso 1 1 calc R U . . .
F27 F 0.5093(3) 0.1720(3) 0.0287(4) 0.0852(19) Uani 1 1 d . . . . .
F26 F 0.5150(3) 0.2685(3) 0.0415(4) 0.0821(19) Uani 1 1 d . . . . .
F29 F 0.1750(5) 0.0914(3) 0.0005(5) 0.110(3) Uani 1 1 d . . . . .
F28 F 0.2936(5) 0.0705(3) 0.0695(5) 0.106(3) Uani 1 1 d . . . . .
C12 C 0.1108(4) 0.3913(3) 0.0447(4) 0.0370(14) Uani 1 1 d . . . . .
H12A H 0.0877 0.4239 0.0671 0.044 Uiso 1 1 calc R U . . .
H12B H 0.0862 0.3526 0.0529 0.044 Uiso 1 1 calc R U . . .
C44 C 0.2331(5) 0.2600(4) -0.1803(4) 0.0460(17) Uani 1 1 d . . . . .
C45 C 0.2468(6) 0.3193(4) -0.1981(4) 0.0506(19) Uani 1 1 d . . . . .
H45 H 0.2574 0.3265 -0.2417 0.061 Uiso 1 1 calc R U . . .
C40 C 0.3472(5) 0.1732(3) 0.0211(4) 0.0479(19) Uani 1 1 d . . . . .
H40 H 0.3779 0.1367 0.0280 0.057 Uiso 1 1 calc R U . . .
F21 F 0.2696(8) 0.4344(3) -0.2404(4) 0.137(4) Uani 1 1 d . . . . .
F30 F 0.2128(6) 0.1238(3) 0.1061(5) 0.123(3) Uani 1 1 d . . . . .
C42 C 0.4708(5) 0.2245(5) 0.0039(5) 0.062(2) Uani 1 1 d . . . . .
F20 F 0.3146(7) 0.4608(4) -0.1364(5) 0.152(4) Uani 1 1 d . . . . .
C47 C 0.2575(6) 0.4316(4) -0.1810(5) 0.059(2) Uani 1 1 d . . . . .
F19 F 0.1943(6) 0.4654(4) -0.1820(6) 0.130(3) Uani 1 1 d . U . . .
C38 C 0.2377(6) 0.1128(4) 0.0505(6) 0.064(2) Uani 1 1 d . . . . .
C7 C -0.1789(9) 0.1253(6) -0.3052(8) 0.105(4) Uani 1 1 d . U . . .
H7A H -0.1516 0.1403 -0.3385 0.157 Uiso 1 1 calc R U . . .
H7B H -0.2348 0.1123 -0.3316 0.157 Uiso 1 1 calc R U . . .
H7C H -0.1480 0.0909 -0.2785 0.157 Uiso 1 1 calc R U . . .
C6 C -0.2292(10) 0.1446(7) -0.2064(9) 0.118(4) Uani 1 1 d . U . . .
H6A H -0.1942 0.1139 -0.1756 0.177 Uiso 1 1 calc DR U . . .
H6B H -0.2802 0.1257 -0.2359 0.177 Uiso 1 1 calc R U . . .
H6C H -0.2421 0.1763 -0.1770 0.177 Uiso 1 1 calc R U . . .
C4 C -0.2041(13) 0.2516(9) -0.3503(9) 0.140(5) Uani 1 1 d . U . . .
H4A H -0.2124 0.2953 -0.3578 0.210 Uiso 1 1 calc R U . . .
H4B H -0.2412 0.2298 -0.3908 0.210 Uiso 1 1 calc R U . . .
H4C H -0.1471 0.2414 -0.3458 0.210 Uiso 1 1 calc R U . . .
C5 C -0.3089(8) 0.2417(7) -0.2953(10) 0.128(4) Uani 1 1 d . U . . .
H5A H -0.3247 0.2248 -0.2557 0.192 Uiso 1 1 calc R U . . .
H5B H -0.3393 0.2210 -0.3395 0.192 Uiso 1 1 calc R U . . .
H5C H -0.3218 0.2851 -0.2998 0.192 Uiso 1 1 calc R U . . .
F23 F 0.2349(5) 0.2283(3) -0.2972(3) 0.0837(16) Uani 1 1 d D U . . .
Cl3 Cl 0.0300(6) 0.2236(4) -0.3114(5) 0.242(4) Uani 1 1 d D U . . .
F22 F 0.1810(8) 0.1709(5) -0.2407(6) 0.149(3) Uani 1 1 d D U . C 1
C43 C 0.2420(5) 0.2113(4) -0.2313(4) 0.0762(18) Uani 1 1 d D U . . .
Cl2 Cl -0.0119(7) 0.2673(5) -0.4469(5) 0.259(4) Uani 1 1 d D U . . .
Cl1 Cl 0.0149(7) 0.3487(4) -0.3311(7) 0.286(5) Uani 1 1 d D U . . .
F3 F 0.2377(8) 0.7107(6) 0.0033(6) 0.074(5) Uani 0.528(19) 1 d . U P B 1
C48 C 0.0524(11) 0.2839(6) -0.3621(7) 0.235(7) Uani 1 1 d D U . . .
H48 H 0.1117 0.2867 -0.3586 0.282 Uiso 1 1 calc R U . . .
F3A F 0.3077(11) 0.6886(6) -0.0055(6) 0.080(5) Uani 0.472(19) 1 d . U P B 2
F1A F 0.2423(19) 0.1530(7) -0.2093(16) 0.086(3) Uani 0.243(13) 1 d D U P C 2
F1B F 0.2538(11) 0.7802(7) 0.0570(8) 0.115(6) Uani 0.64(3) 1 d D U P B 1
C49 C -0.1216(13) 0.0101(9) -0.1196(10) 0.163(7) Uani 1 1 d D U . . .
H49A H -0.1671 0.0261 -0.1590 0.245 Uiso 1 1 calc DR U . . .
H49B H -0.1420 -0.0221 -0.0955 0.245 Uiso 1 1 calc R U . . .
H49C H -0.0792 -0.0063 -0.1380 0.245 Uiso 1 1 calc DR U . . .
C50 C -0.079(2) 0.0698(10) -0.0577(12) 0.264(11) Uani 1 1 d D U . . .
H50B H -0.0410 0.0953 -0.0745 0.317 Uiso 1 1 calc R U . . .
H50A H -0.1223 0.0956 -0.0501 0.317 Uiso 1 1 calc R U . . .
C51 C -0.0249(15) 0.0303(10) 0.0206(11) 0.194(8) Uani 1 1 d D U . . .
H51A H -0.0625 0.0127 0.0445 0.233 Uiso 1 1 calc R U . . .
H51B H 0.0164 0.0562 0.0545 0.233 Uiso 1 1 calc R U . . .
F1C F 0.3188(6) 0.1860(4) -0.2095(4) 0.100(3) Uani 0.757(13) 1 d D U P C 1
F14A F 0.3258(10) 0.6246(4) 0.4683(5) 0.070(4) Uani 0.61(3) 1 d D U P A 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O1 2.337(4) . ?
Dy1 O3 2.339(5) 3_565 ?
Dy1 O8 2.340(5) . ?
Dy1 O6 2.345(5) . ?
Dy1 O10 2.346(4) . ?
Dy1 O7 2.352(5) . ?
Dy1 O5 2.354(5) . ?
Dy1 O9 2.386(5) . ?
Co2 O12 2.043(5) . ?
Co2 O11 2.050(5) . ?
Co2 O13 2.050(5) . ?
Co2 O14 2.106(5) . ?
Co2 N8 2.112(5) . ?
Co2 N5 2.165(5) . ?
F15 C27 1.299(11) . ?
O7 C26 1.238(9) . ?
O8 C24 1.249(9) . ?
F12 C33 1.344(8) . ?
N6 C15 1.342(8) . ?
N6 N5 1.368(7) . ?
N6 C12 1.453(8) . ?
O10 C34 1.259(8) . ?
N5 C13 1.319(8) . ?
F11 C33 1.322(8) . ?
O6 C29 1.253(10) . ?
O1 N1 1.312(7) . ?
N1 C16 1.316(8) . ?
N1 C18 1.512(8) . ?
C14 C15 1.373(9) . ?
C14 C13 1.400(9) . ?
C14 C16 1.455(9) . ?
C33 F10 1.337(8) . ?
C33 C34 1.528(9) . ?
O9 C36 1.241(8) . ?
O2 N2 1.263(7) . ?
N3 O3 1.298(8) . ?
N3 C1 1.308(9) . ?
N3 C3 1.507(10) . ?
O5 C31 1.267(9) . ?
C16 N2 1.371(8) . ?
N2 C17 1.508(8) . ?
C13 H13 0.9500 . ?
N8 C8 1.322(9) . ?
N8 N7 1.368(7) . ?
C15 H15 0.9500 . ?
N7 C10 1.331(8) . ?
N7 C11 1.449(8) . ?
F6 C32 1.284(11) . ?
F4 C32 1.327(10) . ?
C1 N4 1.368(9) . ?
C1 C9 1.433(9) . ?
F2 C28 1.261(11) . ?
C10 C9 1.395(9) . ?
C10 H10 0.9500 . ?
C9 C8 1.416(9) . ?
F7 C37 1.283(10) . ?
C34 C35 1.389(9) . ?
C26 C25 1.397(11) . ?
C26 C27 1.527(10) . ?
C36 C35 1.402(10) . ?
C36 C37 1.555(10) . ?
C18 C20 1.529(9) . ?
C18 C19 1.530(11) . ?
C18 C17 1.543(10) . ?
F17 C23 1.348(14) . ?
F5 C32 1.340(12) . ?
F8 C37 1.301(11) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
N4 O4 1.274(9) . ?
N4 C2 1.457(11) . ?
F14B C27 1.361(9) . ?
C25 C24 1.385(10) . ?
C25 H25 0.9500 . ?
C24 C23 1.535(11) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C17 1.517(11) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C31 C30 1.397(11) . ?
C31 C32 1.529(10) . ?
C17 C22 1.525(9) . ?
F9 C37 1.330(11) . ?
F18 C23 1.313(12) . ?
F13 C27 1.272(11) . ?
C27 F14A 1.350(8) . ?
F16 C23 1.281(11) . ?
C30 C29 1.403(11) . ?
C30 H30 0.9500 . ?
C8 H8 0.9500 . ?
C28 F3 1.285(14) . ?
C28 F1 1.334(9) . ?
C28 F1B 1.405(9) . ?
C28 F3A 1.449(16) . ?
C28 C29 1.511(11) . ?
C35 H35 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
O14 C44 1.238(10) . ?
O11 C41 1.259(9) . ?
O12 C39 1.245(9) . ?
O13 C46 1.259(9) . ?
O3 Dy1 2.339(5) 3_565 ?
C41 C40 1.385(12) . ?
C41 C42 1.533(11) . ?
C46 C45 1.392(10) . ?
C46 C47 1.533(11) . ?
C39 C40 1.396(11) . ?
C39 C38 1.545(12) . ?
C3 C5 1.434(17) . ?
C3 C2 1.506(15) . ?
C3 C4 1.54(2) . ?
C2 C7 1.457(15) . ?
C2 C6 1.58(2) . ?
F25 C42 1.330(12) . ?
C11 C12 1.528(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
F27 C42 1.349(11) . ?
F26 C42 1.310(10) . ?
F29 C38 1.301(12) . ?
F28 C38 1.306(11) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C44 C45 1.396(12) . ?
C44 C43 1.514(11) . ?
C45 H45 0.9500 . ?
C40 H40 0.9500 . ?
F21 C47 1.259(11) . ?
F30 C38 1.322(13) . ?
F20 C47 1.270(12) . ?
C47 F19 1.312(12) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
F23 C43 1.327(8) . ?
Cl3 C48 1.781(10) . ?
F22 C43 1.342(8) . ?
C43 F1A 1.358(10) . ?
C43 F1C 1.370(7) . ?
Cl2 C48 1.735(10) . ?
Cl1 C48 1.756(10) . ?
C48 H48 1.0000 . ?
C49 C50 1.792(10) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.766(10) . ?
C50 H50B 0.9900 . ?
C50 H50A 0.9900 . ?
C51 C51 1.91(5) 3 ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 O3 138.30(18) . 3_565 ?
O1 Dy1 O8 73.43(16) . . ?
O3 Dy1 O8 74.72(18) 3_565 . ?
O1 Dy1 O6 148.60(18) . . ?
O3 Dy1 O6 73.1(2) 3_565 . ?
O8 Dy1 O6 127.04(17) . . ?
O1 Dy1 O10 100.97(15) . . ?
O3 Dy1 O10 92.55(16) 3_565 . ?
O8 Dy1 O10 69.85(15) . . ?
O6 Dy1 O10 70.81(16) . . ?
O1 Dy1 O7 71.82(16) . . ?
O3 Dy1 O7 74.18(17) 3_565 . ?
O8 Dy1 O7 74.35(16) . . ?
O6 Dy1 O7 132.39(17) . . ?
O10 Dy1 O7 143.99(16) . . ?
O1 Dy1 O5 96.13(16) . . ?
O3 Dy1 O5 102.17(17) 3_565 . ?
O8 Dy1 O5 155.82(16) . . ?
O6 Dy1 O5 72.60(16) . . ?
O10 Dy1 O5 134.25(16) . . ?
O7 Dy1 O5 81.71(17) . . ?
O1 Dy1 O9 72.41(16) . . ?
O3 Dy1 O9 148.86(18) 3_565 . ?
O8 Dy1 O9 121.71(15) . . ?
O6 Dy1 O9 76.26(18) . . ?
O10 Dy1 O9 72.15(15) . . ?
O7 Dy1 O9 133.27(16) . . ?
O5 Dy1 O9 73.27(16) . . ?
O12 Co2 O11 87.9(2) . . ?
O12 Co2 O13 174.7(2) . . ?
O11 Co2 O13 92.2(2) . . ?
O12 Co2 O14 87.7(2) . . ?
O11 Co2 O14 85.3(2) . . ?
O13 Co2 O14 87.0(2) . . ?
O12 Co2 N8 87.7(2) . . ?
O11 Co2 N8 172.7(2) . . ?
O13 Co2 N8 91.6(2) . . ?
O14 Co2 N8 88.6(2) . . ?
O12 Co2 N5 97.0(2) . . ?
O11 Co2 N5 88.47(19) . . ?
O13 Co2 N5 88.36(19) . . ?
O14 Co2 N5 172.1(2) . . ?
N8 Co2 N5 97.9(2) . . ?
C26 O7 Dy1 132.7(4) . . ?
C24 O8 Dy1 133.7(4) . . ?
C15 N6 N5 111.2(5) . . ?
C15 N6 C12 125.9(6) . . ?
N5 N6 C12 122.9(5) . . ?
C34 O10 Dy1 132.6(4) . . ?
C13 N5 N6 105.6(5) . . ?
C13 N5 Co2 122.5(4) . . ?
N6 N5 Co2 131.8(4) . . ?
C29 O6 Dy1 133.3(5) . . ?
N1 O1 Dy1 135.6(4) . . ?
O1 N1 C16 124.8(5) . . ?
O1 N1 C18 121.5(5) . . ?
C16 N1 C18 112.5(5) . . ?
C15 C14 C13 105.5(6) . . ?
C15 C14 C16 127.1(6) . . ?
C13 C14 C16 127.5(6) . . ?
F11 C33 F10 109.0(6) . . ?
F11 C33 F12 106.5(5) . . ?
F10 C33 F12 105.7(6) . . ?
F11 C33 C34 113.8(6) . . ?
F10 C33 C34 110.4(5) . . ?
F12 C33 C34 111.1(5) . . ?
C36 O9 Dy1 134.3(4) . . ?
O3 N3 C1 123.4(6) . . ?
O3 N3 C3 122.8(6) . . ?
C1 N3 C3 111.9(6) . . ?
C31 O5 Dy1 132.6(4) . . ?
N1 C16 N2 108.8(5) . . ?
N1 C16 C14 126.1(6) . . ?
N2 C16 C14 124.9(6) . . ?
O2 N2 C16 125.4(5) . . ?
O2 N2 C17 123.5(5) . . ?
C16 N2 C17 110.6(5) . . ?
N5 C13 C14 110.8(6) . . ?
N5 C13 H13 124.6 . . ?
C14 C13 H13 124.6 . . ?
C8 N8 N7 105.8(5) . . ?
C8 N8 Co2 125.5(5) . . ?
N7 N8 Co2 126.4(4) . . ?
N6 C15 C14 107.0(6) . . ?
N6 C15 H15 126.5 . . ?
C14 C15 H15 126.5 . . ?
C10 N7 N8 111.8(5) . . ?
C10 N7 C11 128.1(5) . . ?
N8 N7 C11 119.9(5) . . ?
N3 C1 N4 108.8(6) . . ?
N3 C1 C9 127.2(6) . . ?
N4 C1 C9 124.0(6) . . ?
N7 C10 C9 107.1(6) . . ?
N7 C10 H10 126.4 . . ?
C9 C10 H10 126.4 . . ?
C10 C9 C8 104.6(6) . . ?
C10 C9 C1 128.0(6) . . ?
C8 C9 C1 127.3(6) . . ?
O10 C34 C35 128.7(6) . . ?
O10 C34 C33 113.5(5) . . ?
C35 C34 C33 117.9(6) . . ?
O7 C26 C25 129.0(7) . . ?
O7 C26 C27 114.5(7) . . ?
C25 C26 C27 116.5(7) . . ?
O9 C36 C35 127.4(6) . . ?
O9 C36 C37 115.5(6) . . ?
C35 C36 C37 117.1(6) . . ?
N1 C18 C20 110.6(5) . . ?
N1 C18 C19 105.7(6) . . ?
C20 C18 C19 109.8(6) . . ?
N1 C18 C17 99.9(5) . . ?
C20 C18 C17 114.8(6) . . ?
C19 C18 C17 115.2(6) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O4 N4 C1 125.4(6) . . ?
O4 N4 C2 122.7(7) . . ?
C1 N4 C2 111.7(6) . . ?
C24 C25 C26 121.6(7) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 H25 119.2 . . ?
O8 C24 C25 128.3(7) . . ?
O8 C24 C23 113.1(6) . . ?
C25 C24 C23 118.6(7) . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O5 C31 C30 127.9(7) . . ?
O5 C31 C32 114.3(6) . . ?
C30 C31 C32 117.8(7) . . ?
N2 C17 C21 106.2(6) . . ?
N2 C17 C22 108.4(6) . . ?
C21 C17 C22 110.6(7) . . ?
N2 C17 C18 101.0(5) . . ?
C21 C17 C18 113.8(6) . . ?
C22 C17 C18 115.8(6) . . ?
F13 C27 F15 103.7(9) . . ?
F13 C27 F14A 95.8(11) . . ?
F15 C27 F14A 114.0(8) . . ?
F13 C27 F14B 126.9(13) . . ?
F15 C27 F14B 86.6(8) . . ?
F13 C27 C26 113.0(7) . . ?
F15 C27 C26 116.6(7) . . ?
F14A C27 C26 111.5(7) . . ?
F14B C27 C26 107.5(9) . . ?
F7 C37 F8 112.4(9) . . ?
F7 C37 F9 106.8(8) . . ?
F8 C37 F9 103.8(8) . . ?
F7 C37 C36 113.5(7) . . ?
F8 C37 C36 110.6(7) . . ?
F9 C37 C36 109.2(7) . . ?
C31 C30 C29 120.4(7) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
N8 C8 C9 110.6(6) . . ?
N8 C8 H8 124.7 . . ?
C9 C8 H8 124.7 . . ?
F2 C28 F3 126.3(10) . . ?
F2 C28 F1 118.5(11) . . ?
F2 C28 F1B 94.8(10) . . ?
F3 C28 F1B 86.1(13) . . ?
F2 C28 F3A 91.7(10) . . ?
F1 C28 F3A 102.2(15) . . ?
F2 C28 C29 117.5(7) . . ?
F3 C28 C29 113.6(8) . . ?
F1 C28 C29 115.4(11) . . ?
F1B C28 C29 105.8(9) . . ?
F3A C28 C29 105.7(8) . . ?
O6 C29 C30 127.7(7) . . ?
O6 C29 C28 114.6(7) . . ?
C30 C29 C28 117.7(7) . . ?
F6 C32 F4 109.8(8) . . ?
F6 C32 F5 107.8(8) . . ?
F4 C32 F5 104.9(7) . . ?
F6 C32 C31 111.7(7) . . ?
F4 C32 C31 113.1(7) . . ?
F5 C32 C31 109.1(8) . . ?
C34 C35 C36 120.4(6) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
F16 C23 F18 109.3(9) . . ?
F16 C23 F17 107.1(9) . . ?
F18 C23 F17 104.2(8) . . ?
F16 C23 C24 115.0(8) . . ?
F18 C23 C24 111.5(8) . . ?
F17 C23 C24 108.9(8) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C44 O14 Co2 125.6(5) . . ?
C41 O11 Co2 123.5(5) . . ?
C39 O12 Co2 124.0(5) . . ?
C46 O13 Co2 126.7(4) . . ?
N3 O3 Dy1 144.0(5) . 3_565 ?
O11 C41 C40 128.4(7) . . ?
O11 C41 C42 112.2(8) . . ?
C40 C41 C42 119.3(7) . . ?
O13 C46 C45 128.4(7) . . ?
O13 C46 C47 114.1(6) . . ?
C45 C46 C47 117.5(7) . . ?
O12 C39 C40 128.8(7) . . ?
O12 C39 C38 113.7(7) . . ?
C40 C39 C38 117.6(7) . . ?
C5 C3 N3 112.9(8) . . ?
C5 C3 C2 120.7(12) . . ?
N3 C3 C2 101.4(7) . . ?
C5 C3 C4 106.9(13) . . ?
N3 C3 C4 104.2(11) . . ?
C2 C3 C4 109.6(11) . . ?
N4 C2 C7 115.0(9) . . ?
N4 C2 C3 102.9(7) . . ?
C7 C2 C3 121.4(11) . . ?
N4 C2 C6 103.7(10) . . ?
C7 C2 C6 104.9(11) . . ?
C3 C2 C6 107.4(10) . . ?
N7 C11 C12 111.7(6) . . ?
N7 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
N7 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
N6 C12 C11 114.0(6) . . ?
N6 C12 H12A 108.7 . . ?
C11 C12 H12A 108.7 . . ?
N6 C12 H12B 108.8 . . ?
C11 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
O14 C44 C45 128.6(7) . . ?
O14 C44 C43 115.3(7) . . ?
C45 C44 C43 115.9(7) . . ?
C46 C45 C44 122.3(7) . . ?
C46 C45 H45 118.9 . . ?
C44 C45 H45 118.9 . . ?
C41 C40 C39 121.7(7) . . ?
C41 C40 H40 119.2 . . ?
C39 C40 H40 119.2 . . ?
F26 C42 F25 110.2(9) . . ?
F26 C42 F27 107.5(7) . . ?
F25 C42 F27 105.6(7) . . ?
F26 C42 C41 111.7(7) . . ?
F25 C42 C41 109.1(7) . . ?
F27 C42 C41 112.5(9) . . ?
F21 C47 F20 108.0(10) . . ?
F21 C47 F19 109.6(10) . . ?
F20 C47 F19 100.0(10) . . ?
F21 C47 C46 116.7(8) . . ?
F20 C47 C46 112.3(8) . . ?
F19 C47 C46 109.0(8) . . ?
F29 C38 F28 108.4(9) . . ?
F29 C38 F30 107.1(10) . . ?
F28 C38 F30 106.9(9) . . ?
F29 C38 C39 110.6(8) . . ?
F28 C38 C39 114.3(9) . . ?
F30 C38 C39 109.2(8) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
F23 C43 F1A 125.0(15) . . ?
F23 C43 F22 103.0(8) . . ?
F23 C43 F1C 102.0(7) . . ?
F22 C43 F1C 113.8(11) . . ?
F23 C43 C44 117.3(7) . . ?
F1A C43 C44 116.7(15) . . ?
F22 C43 C44 109.1(8) . . ?
F1C C43 C44 111.5(7) . . ?
Cl2 C48 Cl1 108.7(10) . . ?
Cl2 C48 Cl3 101.8(7) . . ?
Cl1 C48 Cl3 104.2(9) . . ?
Cl2 C48 H48 113.7 . . ?
Cl1 C48 H48 113.7 . . ?
Cl3 C48 H48 113.7 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C50 C49 H49C 109.4 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 C49 103.2(16) . . ?
C51 C50 H50B 111.2 . . ?
C49 C50 H50B 111.2 . . ?
C51 C50 H50A 111.1 . . ?
C49 C50 H50A 111.1 . . ?
H50B C50 H50A 109.1 . . ?
C50 C51 C51 98.6(19) . 3 ?
C50 C51 H51A 112.1 . . ?
C51 C51 H51A 112.1 3 . ?
C50 C51 H51B 112.0 . . ?
C51 C51 H51B 112.0 3 . ?
H51A C51 H51B 109.7 . . ?

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
C15 N6 N5 C13 0.2(7) . . . . ?
C12 N6 N5 C13 -177.8(6) . . . . ?
C15 N6 N5 Co2 -176.7(4) . . . . ?
C12 N6 N5 Co2 5.4(9) . . . . ?
Dy1 O1 N1 C16 -95.1(7) . . . . ?
Dy1 O1 N1 C18 98.0(6) . . . . ?
O1 N1 C16 N2 -178.8(6) . . . . ?
C18 N1 C16 N2 -10.8(8) . . . . ?
O1 N1 C16 C14 -2.8(10) . . . . ?
C18 N1 C16 C14 165.2(6) . . . . ?
C15 C14 C16 N1 -6.6(11) . . . . ?
C13 C14 C16 N1 174.6(7) . . . . ?
C15 C14 C16 N2 168.8(7) . . . . ?
C13 C14 C16 N2 -10.1(11) . . . . ?
N1 C16 N2 O2 -179.5(6) . . . . ?
C14 C16 N2 O2 4.5(11) . . . . ?
N1 C16 N2 C17 -7.6(8) . . . . ?
C14 C16 N2 C17 176.4(6) . . . . ?
N6 N5 C13 C14 0.6(7) . . . . ?
Co2 N5 C13 C14 177.8(4) . . . . ?
C15 C14 C13 N5 -1.1(8) . . . . ?
C16 C14 C13 N5 177.9(6) . . . . ?
N5 N6 C15 C14 -0.9(7) . . . . ?
C12 N6 C15 C14 177.0(6) . . . . ?
C13 C14 C15 N6 1.2(7) . . . . ?
C16 C14 C15 N6 -177.8(6) . . . . ?
C8 N8 N7 C10 -1.2(8) . . . . ?
Co2 N8 N7 C10 161.9(5) . . . . ?
C8 N8 N7 C11 174.6(6) . . . . ?
Co2 N8 N7 C11 -22.2(9) . . . . ?
O3 N3 C1 N4 -172.0(7) . . . . ?
C3 N3 C1 N4 -7.1(10) . . . . ?
O3 N3 C1 C9 3.9(12) . . . . ?
C3 N3 C1 C9 168.8(8) . . . . ?
N8 N7 C10 C9 0.9(8) . . . . ?
C11 N7 C10 C9 -174.6(7) . . . . ?
N7 C10 C9 C8 -0.2(8) . . . . ?
N7 C10 C9 C1 -175.6(7) . . . . ?
N3 C1 C9 C10 5.9(13) . . . . ?
N4 C1 C9 C10 -178.8(8) . . . . ?
N3 C1 C9 C8 -168.5(8) . . . . ?
N4 C1 C9 C8 6.8(13) . . . . ?
Dy1 O10 C34 C35 24.0(10) . . . . ?
Dy1 O10 C34 C33 -156.9(4) . . . . ?
F11 C33 C34 O10 -163.5(6) . . . . ?
F10 C33 C34 O10 73.6(7) . . . . ?
F12 C33 C34 O10 -43.3(8) . . . . ?
F11 C33 C34 C35 15.7(9) . . . . ?
F10 C33 C34 C35 -107.1(7) . . . . ?
F12 C33 C34 C35 135.9(6) . . . . ?
Dy1 O7 C26 C25 -7.8(12) . . . . ?
Dy1 O7 C26 C27 171.0(5) . . . . ?
Dy1 O9 C36 C35 -10.1(12) . . . . ?
Dy1 O9 C36 C37 171.0(5) . . . . ?
O1 N1 C18 C20 -46.7(8) . . . . ?
C16 N1 C18 C20 144.9(6) . . . . ?
O1 N1 C18 C19 72.1(7) . . . . ?
C16 N1 C18 C19 -96.4(7) . . . . ?
O1 N1 C18 C17 -168.1(5) . . . . ?
C16 N1 C18 C17 23.5(7) . . . . ?
N3 C1 N4 O4 179.9(9) . . . . ?
C9 C1 N4 O4 3.8(13) . . . . ?
N3 C1 N4 C2 -5.2(10) . . . . ?
C9 C1 N4 C2 178.7(8) . . . . ?
O7 C26 C25 C24 1.7(14) . . . . ?
C27 C26 C25 C24 -177.1(8) . . . . ?
Dy1 O8 C24 C25 2.3(13) . . . . ?
Dy1 O8 C24 C23 -178.2(6) . . . . ?
C26 C25 C24 O8 1.2(14) . . . . ?
C26 C25 C24 C23 -178.3(9) . . . . ?
Dy1 O5 C31 C30 16.3(12) . . . . ?
Dy1 O5 C31 C32 -167.3(5) . . . . ?
O2 N2 C17 C21 74.6(8) . . . . ?
C16 N2 C17 C21 -97.4(7) . . . . ?
O2 N2 C17 C22 -44.3(10) . . . . ?
C16 N2 C17 C22 143.6(7) . . . . ?
O2 N2 C17 C18 -166.4(6) . . . . ?
C16 N2 C17 C18 21.5(7) . . . . ?
N1 C18 C17 N2 -24.7(6) . . . . ?
C20 C18 C17 N2 -143.1(6) . . . . ?
C19 C18 C17 N2 87.9(7) . . . . ?
N1 C18 C17 C21 88.6(6) . . . . ?
C20 C18 C17 C21 -29.7(8) . . . . ?
C19 C18 C17 C21 -158.7(6) . . . . ?
N1 C18 C17 C22 -141.5(6) . . . . ?
C20 C18 C17 C22 100.1(8) . . . . ?
C19 C18 C17 C22 -28.9(9) . . . . ?
O7 C26 C27 F13 -71.9(10) . . . . ?
C25 C26 C27 F13 107.1(11) . . . . ?
O7 C26 C27 F15 168.1(8) . . . . ?
C25 C26 C27 F15 -12.9(11) . . . . ?
O7 C26 C27 F14A 34.7(12) . . . . ?
C25 C26 C27 F14A -146.3(11) . . . . ?
O7 C26 C27 F14B 73.0(13) . . . . ?
C25 C26 C27 F14B -108.0(13) . . . . ?
O9 C36 C37 F7 -165.8(8) . . . . ?
C35 C36 C37 F7 15.2(12) . . . . ?
O9 C36 C37 F8 66.7(10) . . . . ?
C35 C36 C37 F8 -112.3(9) . . . . ?
O9 C36 C37 F9 -46.9(10) . . . . ?
C35 C36 C37 F9 134.1(8) . . . . ?
O5 C31 C30 C29 2.6(14) . . . . ?
C32 C31 C30 C29 -173.6(8) . . . . ?
N7 N8 C8 C9 1.1(9) . . . . ?
Co2 N8 C8 C9 -162.3(5) . . . . ?
C10 C9 C8 N8 -0.6(9) . . . . ?
C1 C9 C8 N8 174.9(7) . . . . ?
Dy1 O6 C29 C30 -18.6(13) . . . . ?
Dy1 O6 C29 C28 161.5(6) . . . . ?
C31 C30 C29 O6 -1.7(14) . . . . ?
C31 C30 C29 C28 178.2(8) . . . . ?
F2 C28 C29 O6 173.3(8) . . . . ?
F3 C28 C29 O6 -23.6(14) . . . . ?
F1 C28 C29 O6 25.8(17) . . . . ?
F1B C28 C29 O6 69.1(12) . . . . ?
F3A C28 C29 O6 -86.3(11) . . . . ?
F2 C28 C29 C30 -6.6(13) . . . . ?
F3 C28 C29 C30 156.5(11) . . . . ?
F1 C28 C29 C30 -154.1(15) . . . . ?
F1B C28 C29 C30 -110.8(13) . . . . ?
F3A C28 C29 C30 93.8(11) . . . . ?
O5 C31 C32 F6 58.6(11) . . . . ?
C30 C31 C32 F6 -124.6(10) . . . . ?
O5 C31 C32 F4 -176.8(8) . . . . ?
C30 C31 C32 F4 -0.1(12) . . . . ?
O5 C31 C32 F5 -60.5(9) . . . . ?
C30 C31 C32 F5 116.2(9) . . . . ?
O10 C34 C35 C36 -5.6(11) . . . . ?
C33 C34 C35 C36 175.3(6) . . . . ?
O9 C36 C35 C34 -1.5(12) . . . . ?
C37 C36 C35 C34 177.4(7) . . . . ?
O8 C24 C23 F16 177.1(10) . . . . ?
C25 C24 C23 F16 -3.3(15) . . . . ?
O8 C24 C23 F18 51.9(12) . . . . ?
C25 C24 C23 F18 -128.5(9) . . . . ?
O8 C24 C23 F17 -62.6(10) . . . . ?
C25 C24 C23 F17 116.9(9) . . . . ?
C1 N3 O3 Dy1 -126.7(7) . . . 3_565 ?
C3 N3 O3 Dy1 70.1(11) . . . 3_565 ?
Co2 O11 C41 C40 -16.1(11) . . . . ?
Co2 O11 C41 C42 163.3(5) . . . . ?
Co2 O13 C46 C45 6.9(11) . . . . ?
Co2 O13 C46 C47 -174.1(5) . . . . ?
Co2 O12 C39 C40 13.0(11) . . . . ?
Co2 O12 C39 C38 -167.8(5) . . . . ?
O3 N3 C3 C5 -48.7(16) . . . . ?
C1 N3 C3 C5 146.4(12) . . . . ?
O3 N3 C3 C2 -179.3(8) . . . . ?
C1 N3 C3 C2 15.7(11) . . . . ?
O3 N3 C3 C4 66.8(12) . . . . ?
C1 N3 C3 C4 -98.1(11) . . . . ?
O4 N4 C2 C7 -35.9(16) . . . . ?
C1 N4 C2 C7 149.1(11) . . . . ?
O4 N4 C2 C3 -170.2(9) . . . . ?
C1 N4 C2 C3 14.8(12) . . . . ?
O4 N4 C2 C6 78.0(12) . . . . ?
C1 N4 C2 C6 -97.0(10) . . . . ?
C5 C3 C2 N4 -142.6(11) . . . . ?
N3 C3 C2 N4 -17.0(11) . . . . ?
C4 C3 C2 N4 92.7(12) . . . . ?
C5 C3 C2 C7 87.0(16) . . . . ?
N3 C3 C2 C7 -147.5(11) . . . . ?
C4 C3 C2 C7 -37.7(16) . . . . ?
C5 C3 C2 C6 -33.5(14) . . . . ?
N3 C3 C2 C6 92.1(10) . . . . ?
C4 C3 C2 C6 -158.2(12) . . . . ?
C10 N7 C11 C12 113.1(8) . . . . ?
N8 N7 C11 C12 -62.0(8) . . . . ?
C15 N6 C12 C11 129.6(7) . . . . ?
N5 N6 C12 C11 -52.7(8) . . . . ?
N7 C11 C12 N6 108.5(6) . . . . ?
Co2 O14 C44 C45 -8.4(12) . . . . ?
Co2 O14 C44 C43 167.1(5) . . . . ?
O13 C46 C45 C44 1.8(14) . . . . ?
C47 C46 C45 C44 -177.2(8) . . . . ?
O14 C44 C45 C46 -0.7(14) . . . . ?
C43 C44 C45 C46 -176.2(8) . . . . ?
O11 C41 C40 C39 -3.1(13) . . . . ?
C42 C41 C40 C39 177.5(7) . . . . ?
O12 C39 C40 C41 4.9(13) . . . . ?
C38 C39 C40 C41 -174.2(8) . . . . ?
O11 C41 C42 F26 49.5(11) . . . . ?
C40 C41 C42 F26 -131.0(9) . . . . ?
O11 C41 C42 F25 -72.6(9) . . . . ?
C40 C41 C42 F25 106.9(9) . . . . ?
O11 C41 C42 F27 170.5(7) . . . . ?
C40 C41 C42 F27 -10.0(11) . . . . ?
O13 C46 C47 F21 179.3(9) . . . . ?
C45 C46 C47 F21 -1.6(14) . . . . ?
O13 C46 C47 F20 53.8(12) . . . . ?
C45 C46 C47 F20 -127.1(10) . . . . ?
O13 C46 C47 F19 -56.0(11) . . . . ?
C45 C46 C47 F19 123.1(10) . . . . ?
O12 C39 C38 F29 63.8(11) . . . . ?
C40 C39 C38 F29 -117.0(9) . . . . ?
O12 C39 C38 F28 -173.6(8) . . . . ?
C40 C39 C38 F28 5.7(13) . . . . ?
O12 C39 C38 F30 -53.9(10) . . . . ?
C40 C39 C38 F30 125.4(9) . . . . ?
O14 C44 C43 F23 162.4(7) . . . . ?
C45 C44 C43 F23 -21.5(11) . . . . ?
O14 C44 C43 F1A -6.6(18) . . . . ?
C45 C44 C43 F1A 169.5(16) . . . . ?
O14 C44 C43 F22 45.9(11) . . . . ?
C45 C44 C43 F22 -138.0(10) . . . . ?
O14 C44 C43 F1C -80.6(10) . . . . ?
C45 C44 C43 F1C 95.5(10) . . . . ?
C49 C50 C51 C51 43(3) . . . 3 ?

_refine_diff_density_max         1.951
_refine_diff_density_min         -1.347
_refine_diff_density_rms         0.157



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2419396'
loop_
_audit_author_name
_audit_author_address
'Hongdao Li'
;Taiyuan Institute of Technology
China
;
_audit_update_record             
;
2025-01-24 deposited with the CCDC.	2025-05-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C49 H41 Cl4 Dy F30 N8 O14 Zn'
_chemical_formula_sum            'C49 H41 Cl4 Dy F30 N8 O14 Zn'
_chemical_formula_weight         1905.59

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'
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'
F F 0.0171 0.0103 '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'
Zn Zn 0.2839 1.4301 '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                   19.843(3)
_cell_length_b                   12.246(2)
_cell_length_c                   29.537(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.231(6)
_cell_angle_gamma                90
_cell_volume                     6987.2(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9759
_cell_measurement_theta_min      3.79
_cell_measurement_theta_max      57.34

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_F_000             3748
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    1.701
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.695
_exptl_absorpt_correction_T_max  0.736
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            96805
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_av_R_equivalents  0.0859
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.398
_diffrn_reflns_theta_max         26.621
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             14676
_reflns_number_gt                12211
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.1000P)²+160.0000P] 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         14505
_refine_ls_number_parameters     1052
_refine_ls_number_restraints     156
_refine_ls_R_factor_all          0.1048
_refine_ls_R_factor_gt           0.0934
_refine_ls_wR_factor_ref         0.2480
_refine_ls_wR_factor_gt          0.2404
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_restrained_S_all      0.956
_refine_ls_shift/su_max          0.003
_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 0.96533(2) 0.66261(4) 0.17765(2) 0.03222(15) Uani 1 1 d . . . . .
Zn1 Zn 1.29596(7) 0.62961(13) 0.03976(4) 0.0509(3) Uani 1 1 d . . . . .
O7 O 0.9413(3) 0.6692(6) 0.2509(2) 0.0354(14) Uani 1 1 d . . . . .
O11 O 1.3663(3) 0.5284(6) 0.0816(2) 0.0410(15) Uani 1 1 d . . . . .
N3 N 1.1420(4) 0.7001(7) 0.2159(3) 0.0346(16) Uani 1 1 d . . . . .
O10 O 0.9776(3) 0.7461(6) 0.1090(2) 0.0358(14) Uani 1 1 d . . . . .
O9 O 0.9710(3) 0.8506(6) 0.1939(2) 0.0376(14) Uani 1 1 d . . . . .
O6 O 0.9820(3) 0.5280(5) 0.1245(2) 0.0316(13) Uani 1 1 d . . . . .
C16 C 1.1964(4) 0.6682(8) 0.2002(3) 0.0341(19) Uani 1 1 d . . . . .
O1 O 0.8587(3) 0.7362(6) 0.1396(2) 0.0342(14) Uani 1 1 d . . . . .
N5 N 1.2336(4) 0.6076(7) 0.0879(3) 0.0349(17) Uani 1 1 d . . . . .
N2 N 0.6902(4) 0.6542(8) 0.1212(3) 0.045(2) Uani 1 1 d . . . . .
O8 O 1.0250(3) 0.5172(6) 0.2210(2) 0.0382(15) Uani 1 1 d . . . . .
O5 O 0.8800(3) 0.5256(6) 0.1759(2) 0.0354(14) Uani 1 1 d . . . . .
F7 F 1.0017(3) 0.4139(6) 0.0494(2) 0.0530(16) Uani 1 1 d . . . . .
O12 O 1.3731(4) 0.6484(7) 0.0024(2) 0.0471(18) Uani 1 1 d . . . . .
O13 O 1.2309(4) 0.7417(7) -0.0002(2) 0.0474(17) Uani 1 1 d . . . . .
N1 N 0.7943(4) 0.7176(7) 0.1407(3) 0.0355(17) Uani 1 1 d . . . . .
N4 N 1.2541(4) 0.6754(7) 0.2356(3) 0.0385(18) Uani 1 1 d . . . . .
O4 O 1.3143(3) 0.6455(6) 0.2325(2) 0.0431(16) Uani 1 1 d . . . . .
O14 O 1.3438(4) 0.7678(7) 0.0777(2) 0.0453(17) Uani 1 1 d . . . . .
F17 F 1.1237(4) 0.3777(6) 0.2809(3) 0.075(2) Uani 1 1 d . . . . .
O3 O 1.0799(3) 0.7078(6) 0.1892(2) 0.0359(14) Uani 1 1 d . . . . .
N6 N 1.1639(4) 0.6037(7) 0.0783(3) 0.0358(17) Uani 1 1 d . . . . .
F8 F 1.0726(3) 0.3664(6) 0.1105(2) 0.0550(17) Uani 1 1 d . . . . .
O2 O 0.6380(4) 0.6018(8) 0.1002(3) 0.060(2) Uani 1 1 d . . . . .
C13 C 1.1393(5) 0.6228(9) 0.1162(3) 0.037(2) Uani 1 1 d . . . . .
H13 H 1.0919 0.6265 0.1174 0.045 Uiso 1 1 calc R U . . .
F9 F 0.9861(4) 0.2646(6) 0.0822(3) 0.069(2) Uani 1 1 d . . . . .
C14 C 1.1962(5) 0.6361(8) 0.1534(3) 0.0343(19) Uani 1 1 d . . . . .
F10 F 0.8170(5) 0.2615(6) 0.1698(4) 0.089(3) Uani 1 1 d . . . . .
F11 F 0.8168(5) 0.3827(9) 0.2201(3) 0.092(3) Uani 1 1 d . . . . .
C46 C 1.4298(5) 0.5396(10) 0.0892(4) 0.044(2) Uani 1 1 d . . . . .
F12 F 0.7549(4) 0.4035(8) 0.1551(3) 0.081(3) Uani 1 1 d . . . . .
C34 C 1.0169(5) 0.4671(8) 0.2563(3) 0.040(2) Uani 1 1 d . . . . .
F26 F 1.4576(4) 0.8871(8) 0.1058(3) 0.082(2) Uani 1 1 d D U . . .
C30 C 0.9130(5) 0.3767(8) 0.1347(3) 0.0361(19) Uani 1 1 d . . . . .
H30 H 0.9044 0.3018 0.1270 0.043 Uiso 1 1 calc R U . . .
F14 F 0.8406(4) 0.6137(10) 0.3066(3) 0.092(3) Uani 1 1 d . . . . .
C1 C 0.7540(5) 0.6514(9) 0.1116(3) 0.040(2) Uani 1 1 d . . . . .
F13 F 0.9070(5) 0.7405(7) 0.3271(3) 0.085(3) Uani 1 1 d . . . . .
C39 C 1.3423(6) 0.8583(10) 0.0611(4) 0.047(2) Uani 1 1 d . . . . .
C35 C 0.9795(5) 0.5008(9) 0.2882(3) 0.041(2) Uani 1 1 d . . . . .
H35 H 0.9765 0.4546 0.3135 0.049 Uiso 1 1 calc R U . . .
C40 C 1.2962(7) 0.9007(12) 0.0217(4) 0.065(4) Uani 1 1 d . . . . .
H40 H 1.3011 0.9745 0.0131 0.078 Uiso 1 1 calc R U . . .
F18 F 1.0365(5) 0.2957(7) 0.2951(4) 0.090(3) Uani 1 1 d . . . . .
C29 C 0.9644(4) 0.4314(8) 0.1191(3) 0.0325(19) Uani 1 1 d . . . . .
C15 C 1.2539(5) 0.6264(9) 0.1335(3) 0.039(2) Uani 1 1 d . . . . .
H15 H 1.3007 0.6323 0.1502 0.046 Uiso 1 1 calc R U . . .
C21 C 1.2354(6) 0.6019(10) 0.3066(3) 0.049(3) Uani 1 1 d . . . . .
H21A H 1.2031 0.5495 0.2880 0.074 Uiso 1 1 calc R U . . .
H21B H 1.2210 0.6176 0.3355 0.074 Uiso 1 1 calc R U . . .
H21C H 1.2821 0.5708 0.3138 0.074 Uiso 1 1 calc R U . . .
F16 F 1.0511(4) 0.3043(6) 0.2256(3) 0.073(2) Uani 1 1 d . . . . .
C18 C 1.2351(5) 0.7055(9) 0.2795(3) 0.040(2) Uani 1 1 d . . . . .
C7 C 0.7996(6) 0.8121(11) 0.2163(4) 0.052(3) Uani 1 1 d . . . . .
H7A H 0.8098 0.7428 0.2330 0.078 Uiso 1 1 calc R U . . .
H7B H 0.7737 0.8597 0.2330 0.078 Uiso 1 1 calc R U . . .
H7C H 0.8430 0.8479 0.2143 0.078 Uiso 1 1 calc R U . . .
F4 F 1.0173(7) 1.0498(8) 0.2309(4) 0.129(5) Uani 1 1 d D . . . .
C17 C 1.1626(5) 0.7556(9) 0.2617(4) 0.042(2) Uani 1 1 d . . . . .
C3 C 0.7564(5) 0.7904(9) 0.1674(3) 0.042(2) Uani 1 1 d . . . . .
C32 C 0.8143(6) 0.3666(9) 0.1753(4) 0.046(2) Uani 1 1 d . . . . .
C41 C 1.2443(7) 0.8387(11) -0.0046(4) 0.059(3) Uani 1 1 d . . . . .
C36 C 0.9463(5) 0.6026(9) 0.2833(3) 0.038(2) Uani 1 1 d . . . . .
C28 C 1.0073(5) 0.3651(8) 0.0912(3) 0.038(2) Uani 1 1 d . . . . .
C44 C 1.4361(6) 0.6407(10) 0.0210(4) 0.049(3) Uani 1 1 d . . . . .
F30 F 1.1968(5) 1.0022(7) -0.0450(3) 0.096(3) Uani 1 1 d . U . . .
C2 C 0.6911(5) 0.7186(11) 0.1652(4) 0.051(3) Uani 1 1 d . . . . .
C31 C 0.8734(5) 0.4303(9) 0.1616(3) 0.036(2) Uani 1 1 d . . . . .
F1 F 1.0324(7) 0.8138(10) 0.0359(4) 0.130(4) Uani 1 1 d D U . . .
F27 F 1.4126(7) 1.0208(9) 0.0629(4) 0.130(4) Uani 1 1 d D U . . .
C5 C 0.6242(5) 0.7858(12) 0.1597(5) 0.064(4) Uani 1 1 d . . . . .
H5A H 0.6202 0.8363 0.1335 0.095 Uiso 1 1 calc R U . . .
H5B H 0.6256 0.8273 0.1882 0.095 Uiso 1 1 calc R U . . .
H5C H 0.5842 0.7365 0.1538 0.095 Uiso 1 1 calc R U . . .
C45 C 1.4679(5) 0.5929(11) 0.0618(4) 0.053(3) Uani 1 1 d . . . . .
H45 H 1.5169 0.5960 0.0717 0.064 Uiso 1 1 calc R U . . .
F20 F 1.4437(6) 0.5125(12) 0.1691(3) 0.120(4) Uani 1 1 d . . . . .
C33 C 1.0556(6) 0.3596(10) 0.2646(4) 0.050(3) Uani 1 1 d . . . . .
F2B F 0.9135(8) 0.8003(13) 0.0182(4) 0.093(5) Uani 0.75(4) 1 d D U P A 2
F5 F 0.9660(9) 1.1267(8) 0.1701(4) 0.141(6) Uani 1 1 d . . . . .
C37 C 0.9088(7) 0.6370(11) 0.3212(4) 0.054(3) Uani 1 1 d . . . . .
C22 C 1.2892(6) 0.7843(11) 0.3070(4) 0.053(3) Uani 1 1 d . . . . .
H22A H 1.3323 0.7445 0.3195 0.080 Uiso 1 1 calc R U . . .
H22B H 1.2720 0.8160 0.3326 0.080 Uiso 1 1 calc R U . . .
H22C H 1.2980 0.8427 0.2864 0.080 Uiso 1 1 calc R U . . .
F25 F 1.3762(5) 0.9831(9) 0.1236(4) 0.107(3) Uani 1 1 d D U . . .
C25 C 0.9725(8) 0.9361(10) 0.1218(4) 0.061(3) Uani 1 1 d . . . . .
H25 H 0.9719 1.0050 0.1069 0.073 Uiso 1 1 calc R U . . .
C19 C 1.1115(5) 0.7318(12) 0.2921(4) 0.056(3) Uani 1 1 d . . . . .
H19A H 1.0655 0.7588 0.2766 0.084 Uiso 1 1 calc R U . . .
H19B H 1.1269 0.7685 0.3222 0.084 Uiso 1 1 calc R U . . .
H19C H 1.1093 0.6529 0.2970 0.084 Uiso 1 1 calc R U . . .
C24 C 0.9748(6) 0.8419(10) 0.0956(4) 0.053(3) Uani 1 1 d D U . . .
F21B F 1.5366(10) 0.470(3) 0.1338(14) 0.063(8) Uani 0.45(7) 1 d . U P B 2
C23 C 0.9715(6) 0.8509(8) 0.0427(4) 0.077(3) Uani 1 1 d D U . . .
F15B F 0.9238(10) 0.574(2) 0.3588(5) 0.063(6) Uani 0.69(6) 1 d . U P C 2
C26 C 0.9709(5) 0.9337(8) 0.1688(4) 0.048(2) Uani 1 1 d D U . . .
C27 C 0.9674(8) 1.0386(9) 0.1942(5) 0.068(3) Uani 1 1 d D U . . .
C38 C 1.3961(5) 0.9350(9) 0.0874(3) 0.066(3) Uani 1 1 d D U . . .
C20 C 1.1635(7) 0.8787(10) 0.2498(5) 0.063(3) Uani 1 1 d . . . . .
H20A H 1.2055 0.8957 0.2392 0.095 Uiso 1 1 calc R U . . .
H20B H 1.1627 0.9219 0.2777 0.095 Uiso 1 1 calc R U . . .
H20C H 1.1227 0.8964 0.2252 0.095 Uiso 1 1 calc R U . . .
F28 F 1.1758(14) 0.8505(18) -0.0852(5) 0.093(6) Uani 0.48(4) 1 d D U P D 1
C42 C 1.1954(6) 0.9000(12) -0.0434(4) 0.078(3) Uani 1 1 d D U . . .
C4 C 0.6971(7) 0.6341(11) 0.2042(4) 0.056(3) Uani 1 1 d . . . . .
H4A H 0.6638 0.5750 0.1938 0.084 Uiso 1 1 calc R U . . .
H4B H 0.6872 0.6691 0.2318 0.084 Uiso 1 1 calc R U . . .
H4C H 0.7441 0.6041 0.2119 0.084 Uiso 1 1 calc R U . . .
C47 C 1.4677(6) 0.4831(14) 0.1345(5) 0.064(3) Uani 1 1 d . U . . .
C10 C 0.8286(5) 0.6018(8) 0.0553(3) 0.036(2) Uani 1 1 d . . . . .
H10 H 0.8689 0.6438 0.0675 0.044 Uiso 1 1 calc R U . . .
C8 C 0.7256(5) 0.5207(9) 0.0430(3) 0.041(2) Uani 1 1 d . . . . .
H8 H 0.6814 0.4974 0.0466 0.049 Uiso 1 1 calc R U . . .
F22B F 1.5442(5) 0.6499(12) -0.0018(4) 0.087(5) Uani 0.78(3) 1 d . U P E 1
C9 C 0.7696(4) 0.5927(8) 0.0738(3) 0.036(2) Uani 1 1 d . . . . .
F3 F 0.9661(7) 0.9551(8) 0.0276(4) 0.120(4) Uani 1 1 d D U . . .
F23 F 1.4589(6) 0.6903(13) -0.0515(4) 0.129(5) Uani 1 1 d . . . . .
C43 C 1.4823(8) 0.6968(12) -0.0084(6) 0.082(4) Uani 1 1 d D U . . .
C6 C 0.7429(6) 0.8965(10) 0.1399(5) 0.057(3) Uani 1 1 d . . . . .
H6A H 0.7867 0.9255 0.1351 0.086 Uiso 1 1 calc R U . . .
H6B H 0.7219 0.9498 0.1573 0.086 Uiso 1 1 calc R U . . .
H6C H 0.7114 0.8825 0.1097 0.086 Uiso 1 1 calc R U . . .
F29 F 1.1367(10) 0.844(2) -0.0631(10) 0.078(7) Uani 0.32(3) 1 d D U P D 2
F24 F 1.4663(15) 0.8066(14) -0.0136(12) 0.097(9) Uani 0.48(4) 1 d D U P E 2
F6 F 0.9233(9) 1.0419(18) 0.2227(10) 0.095(8) Uani 0.55(5) 1 d D U P F 1
N7 N 0.8163(4) 0.5395(7) 0.0173(3) 0.0340(16) Uani 1 1 d . . . . .
C11 C 1.1379(5) 0.4656(9) 0.0159(3) 0.038(2) Uani 1 1 d . . . . .
H11A H 1.1589 0.4217 0.0437 0.046 Uiso 1 1 calc R U . . .
H11B H 1.0928 0.4320 0.0013 0.046 Uiso 1 1 calc R U . . .
N8 N 0.7535(4) 0.4902(7) 0.0087(3) 0.0360(17) Uani 1 1 d . . . . .
C12 C 1.1253(5) 0.5807(9) 0.0314(3) 0.038(2) Uani 1 1 d . . . . .
H12A H 1.1388 0.6337 0.0097 0.045 Uiso 1 1 calc R U . . .
H12B H 1.0753 0.5904 0.0297 0.045 Uiso 1 1 calc R U . . .
Cl3 Cl 1.2717(3) 0.2672(6) 0.0784(2) 0.121(2) Uani 1 1 d . U . . .
F19 F 1.4554(5) 0.3735(9) 0.1306(3) 0.093(3) Uani 1 1 d . U . . .
Cl1 Cl 1.1157(3) 0.1004(4) 0.09296(17) 0.0990(14) Uani 1 1 d . U . . .
Cl4 Cl 1.3092(3) 0.1979(4) -0.00654(16) 0.1061(17) Uani 1 1 d . U . . .
C49 C 1.3345(9) 0.2674(14) 0.0461(6) 0.080(4) Uani 1 1 d . U . . .
H49A H 1.3772 0.2333 0.0647 0.096 Uiso 1 1 calc R U . . .
H49B H 1.3456 0.3439 0.0397 0.096 Uiso 1 1 calc R U . . .
Cl2 Cl 1.1847(5) -0.1103(5) 0.1058(2) 0.143(3) Uani 1 1 d . U . . .
C48 C 1.1638(11) 0.0026(18) 0.0701(7) 0.112(7) Uani 1 1 d . U . . .
H48A H 1.1367 -0.0214 0.0393 0.135 Uiso 1 1 calc R U . . .
H48B H 1.2070 0.0368 0.0655 0.135 Uiso 1 1 calc R U . . .
F28A F 1.2152(13) 0.8699(18) -0.0838(5) 0.090(6) Uani 0.52(4) 1 d D U P D 2
F29A F 1.1275(6) 0.8792(15) -0.0406(6) 0.091(5) Uani 0.68(3) 1 d D U P D 1
F6A F 0.8993(14) 1.0575(19) 0.1959(12) 0.088(9) Uani 0.45(5) 1 d . U P F 2
F24A F 1.4993(16) 0.7986(15) 0.0102(10) 0.094(8) Uani 0.52(4) 1 d D U P E 1
F21A F 1.5320(10) 0.509(3) 0.1496(10) 0.067(7) Uani 0.55(7) 1 d . U P B 1
F22A F 1.5438(19) 0.736(4) 0.0186(18) 0.098(19) Uani 0.22(3) 1 d D U P E 2
F15A F 0.944(2) 0.622(5) 0.3647(11) 0.066(11) Uani 0.31(6) 1 d . U P C 1
F2A F 0.9444(13) 0.761(3) 0.0168(17) 0.108(11) Uani 0.25(4) 1 d D U P A 1


_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 O3 2.288(6) . ?
Dy1 O7 2.322(6) . ?
Dy1 O10 2.334(6) . ?
Dy1 O1 2.337(6) . ?
Dy1 O9 2.349(7) . ?
Dy1 O8 2.349(7) . ?
Dy1 O6 2.351(6) . ?
Dy1 O5 2.375(6) . ?
Zn1 O11 2.054(7) . ?
Zn1 O13 2.060(8) . ?
Zn1 O12 2.093(7) . ?
Zn1 N5 2.104(7) . ?
Zn1 N8 2.126(8) 3_765 ?
Zn1 O14 2.129(7) . ?
O7 C36 1.243(12) . ?
O11 C46 1.237(11) . ?
N3 O3 1.306(10) . ?
N3 C16 1.328(11) . ?
N3 C17 1.484(12) . ?
O10 C24 1.235(13) . ?
O9 C26 1.259(13) . ?
O6 C29 1.233(12) . ?
C16 N4 1.365(12) . ?
C16 C14 1.434(12) . ?
O1 N1 1.305(9) . ?
N5 C15 1.336(12) . ?
N5 N6 1.347(10) . ?
N2 O2 1.254(11) . ?
N2 C1 1.360(12) . ?
N2 C2 1.516(13) . ?
O8 C34 1.251(12) . ?
O5 C31 1.238(12) . ?
F7 C28 1.353(12) . ?
O12 C44 1.248(13) . ?
O13 C41 1.230(15) . ?
N1 C1 1.311(13) . ?
N1 C3 1.503(12) . ?
N4 O4 1.273(10) . ?
N4 C18 1.478(12) . ?
O14 C39 1.210(14) . ?
F17 C33 1.345(13) . ?
N6 C13 1.341(11) . ?
N6 C12 1.449(11) . ?
F8 C28 1.291(11) . ?
C13 C14 1.394(13) . ?
C13 H13 0.9500 . ?
F9 C28 1.307(12) . ?
C14 C15 1.407(12) . ?
F10 C32 1.300(14) . ?
F11 C32 1.328(13) . ?
C46 C45 1.390(15) . ?
C46 C47 1.541(16) . ?
F12 C32 1.276(14) . ?
C34 C35 1.388(15) . ?
C34 C33 1.515(15) . ?
F26 C38 1.349(9) . ?
C30 C29 1.384(13) . ?
C30 C31 1.402(13) . ?
C30 H30 0.9500 . ?
F14 C37 1.354(15) . ?
C1 C9 1.420(13) . ?
F13 C37 1.280(15) . ?
C39 C40 1.405(17) . ?
C39 C38 1.499(15) . ?
C35 C36 1.403(15) . ?
C35 H35 0.9500 . ?
C40 C41 1.370(17) . ?
C40 H40 0.9500 . ?
F18 C33 1.314(14) . ?
C29 C28 1.545(12) . ?
C15 H15 0.9500 . ?
C21 C18 1.500(15) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
F16 C33 1.321(14) . ?
C18 C22 1.531(14) . ?
C18 C17 1.540(15) . ?
C7 C3 1.525(14) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
F4 C27 1.297(16) . ?
C17 C19 1.530(14) . ?
C17 C20 1.549(16) . ?
C3 C6 1.524(17) . ?
C3 C2 1.555(15) . ?
C32 C31 1.539(13) . ?
C41 C42 1.519(18) . ?
C36 C37 1.540(14) . ?
C44 C45 1.358(17) . ?
C44 C43 1.559(17) . ?
F30 C42 1.253(16) . ?
C2 C4 1.533(18) . ?
C2 C5 1.537(15) . ?
F1 C23 1.349(9) . ?
F27 C38 1.358(9) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C45 H45 0.9500 . ?
F20 C47 1.273(17) . ?
F2B C23 1.360(9) . ?
F5 C27 1.290(15) . ?
C37 F15B 1.328(17) . ?
C37 F15A 1.33(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
F25 C38 1.355(9) . ?
C25 C24 1.395(17) . ?
C25 C26 1.397(16) . ?
C25 H25 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C24 C23 1.553(9) . ?
F21B C47 1.38(3) . ?
C23 F3 1.347(9) . ?
C23 F2A 1.375(10) . ?
C26 C27 1.498(9) . ?
C27 F6 1.35(2) . ?
C27 F6A 1.38(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
F28 C42 1.349(10) . ?
C42 F29 1.364(10) . ?
C42 F28A 1.388(10) . ?
C42 F29A 1.392(9) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C47 F21A 1.29(2) . ?
C47 F19 1.364(18) . ?
C10 N7 1.333(12) . ?
C10 C9 1.404(12) . ?
C10 H10 0.9500 . ?
C8 N8 1.315(12) . ?
C8 C9 1.417(14) . ?
C8 H8 0.9500 . ?
F22B C43 1.329(19) . ?
F23 C43 1.255(19) . ?
C43 F24A 1.372(10) . ?
C43 F22A 1.38(5) . ?
C43 F24 1.382(10) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
N7 N8 1.356(10) . ?
N7 C11 1.484(11) 3_765 ?
C11 N7 1.484(11) 3_765 ?
C11 C12 1.520(14) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
N8 Zn1 2.126(8) 3_765 ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
Cl3 C49 1.735(17) . ?
Cl1 C48 1.76(2) . ?
Cl4 C49 1.742(17) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
Cl2 C48 1.730(19) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Dy1 O7 105.2(2) . . ?
O3 Dy1 O10 74.1(2) . . ?
O7 Dy1 O10 151.6(2) . . ?
O3 Dy1 O1 137.5(2) . . ?
O7 Dy1 O1 94.5(2) . . ?
O10 Dy1 O1 71.1(2) . . ?
O3 Dy1 O9 74.5(2) . . ?
O7 Dy1 O9 77.6(2) . . ?
O10 Dy1 O9 74.9(2) . . ?
O1 Dy1 O9 73.5(2) . . ?
O3 Dy1 O8 75.1(2) . . ?
O7 Dy1 O8 72.8(2) . . ?
O10 Dy1 O8 131.8(2) . . ?
O1 Dy1 O8 147.4(2) . . ?
O9 Dy1 O8 129.6(2) . . ?
O3 Dy1 O6 89.0(2) . . ?
O7 Dy1 O6 137.5(2) . . ?
O10 Dy1 O6 70.6(2) . . ?
O1 Dy1 O6 101.5(2) . . ?
O9 Dy1 O6 144.7(2) . . ?
O8 Dy1 O6 72.7(2) . . ?
O3 Dy1 O5 148.5(2) . . ?
O7 Dy1 O5 75.4(2) . . ?
O10 Dy1 O5 120.4(2) . . ?
O1 Dy1 O5 72.5(2) . . ?
O9 Dy1 O5 134.2(2) . . ?
O8 Dy1 O5 75.2(2) . . ?
O6 Dy1 O5 72.5(2) . . ?
O11 Zn1 O13 175.2(3) . . ?
O11 Zn1 O12 84.5(3) . . ?
O13 Zn1 O12 93.6(3) . . ?
O11 Zn1 N5 86.6(3) . . ?
O13 Zn1 N5 94.8(3) . . ?
O12 Zn1 N5 169.6(3) . . ?
O11 Zn1 N8 97.7(3) . 3_765 ?
O13 Zn1 N8 86.7(3) . 3_765 ?
O12 Zn1 N8 90.1(3) . 3_765 ?
N5 Zn1 N8 96.5(3) . 3_765 ?
O11 Zn1 O14 90.2(3) . . ?
O13 Zn1 O14 85.2(3) . . ?
O12 Zn1 O14 84.2(3) . . ?
N5 Zn1 O14 90.4(3) . . ?
N8 Zn1 O14 169.8(3) 3_765 . ?
C36 O7 Dy1 134.1(6) . . ?
C46 O11 Zn1 124.5(7) . . ?
O3 N3 C16 122.7(8) . . ?
O3 N3 C17 122.8(7) . . ?
C16 N3 C17 112.2(8) . . ?
C24 O10 Dy1 133.4(6) . . ?
C26 O9 Dy1 132.7(7) . . ?
C29 O6 Dy1 132.8(5) . . ?
N3 C16 N4 108.6(8) . . ?
N3 C16 C14 126.4(8) . . ?
N4 C16 C14 125.0(8) . . ?
N1 O1 Dy1 134.8(6) . . ?
C15 N5 N6 106.0(7) . . ?
C15 N5 Zn1 124.8(6) . . ?
N6 N5 Zn1 126.6(6) . . ?
O2 N2 C1 125.8(9) . . ?
O2 N2 C2 122.5(8) . . ?
C1 N2 C2 111.3(8) . . ?
C34 O8 Dy1 132.9(6) . . ?
C31 O5 Dy1 133.8(6) . . ?
C44 O12 Zn1 122.7(7) . . ?
C41 O13 Zn1 125.6(8) . . ?
O1 N1 C1 123.1(8) . . ?
O1 N1 C3 121.3(8) . . ?
C1 N1 C3 114.0(8) . . ?
O4 N4 C16 124.2(8) . . ?
O4 N4 C18 124.5(8) . . ?
C16 N4 C18 110.6(8) . . ?
C39 O14 Zn1 123.3(7) . . ?
N3 O3 Dy1 147.2(6) . . ?
C13 N6 N5 111.8(7) . . ?
C13 N6 C12 128.2(8) . . ?
N5 N6 C12 120.0(7) . . ?
N6 C13 C14 107.2(8) . . ?
N6 C13 H13 126.4 . . ?
C14 C13 H13 126.4 . . ?
C13 C14 C15 104.4(8) . . ?
C13 C14 C16 128.0(8) . . ?
C15 C14 C16 127.0(8) . . ?
O11 C46 C45 127.8(10) . . ?
O11 C46 C47 112.5(9) . . ?
C45 C46 C47 119.7(9) . . ?
O8 C34 C35 127.6(9) . . ?
O8 C34 C33 113.8(9) . . ?
C35 C34 C33 118.5(9) . . ?
C29 C30 C31 120.8(9) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
N1 C1 N2 107.8(8) . . ?
N1 C1 C9 128.1(9) . . ?
N2 C1 C9 123.9(9) . . ?
O14 C39 C40 128.7(11) . . ?
O14 C39 C38 114.6(9) . . ?
C40 C39 C38 116.7(10) . . ?
C34 C35 C36 120.3(9) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C41 C40 C39 121.9(12) . . ?
C41 C40 H40 119.0 . . ?
C39 C40 H40 119.0 . . ?
O6 C29 C30 129.1(8) . . ?
O6 C29 C28 113.5(8) . . ?
C30 C29 C28 117.4(9) . . ?
N5 C15 C14 110.5(8) . . ?
N5 C15 H15 124.7 . . ?
C14 C15 H15 124.7 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N4 C18 C21 106.6(8) . . ?
N4 C18 C22 109.5(8) . . ?
C21 C18 C22 109.5(9) . . ?
N4 C18 C17 101.9(8) . . ?
C21 C18 C17 114.1(9) . . ?
C22 C18 C17 114.7(9) . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C17 C19 111.5(8) . . ?
N3 C17 C18 99.8(7) . . ?
C19 C17 C18 114.6(9) . . ?
N3 C17 C20 104.8(9) . . ?
C19 C17 C20 111.1(10) . . ?
C18 C17 C20 114.0(9) . . ?
N1 C3 C6 105.9(8) . . ?
N1 C3 C7 111.1(8) . . ?
C6 C3 C7 110.4(10) . . ?
N1 C3 C2 99.0(8) . . ?
C6 C3 C2 114.6(9) . . ?
C7 C3 C2 114.9(9) . . ?
F12 C32 F10 110.6(10) . . ?
F12 C32 F11 103.6(10) . . ?
F10 C32 F11 106.2(10) . . ?
F12 C32 C31 112.0(9) . . ?
F10 C32 C31 114.3(9) . . ?
F11 C32 C31 109.3(9) . . ?
O13 C41 C40 128.8(12) . . ?
O13 C41 C42 116.2(10) . . ?
C40 C41 C42 115.0(12) . . ?
O7 C36 C35 128.1(9) . . ?
O7 C36 C37 114.4(9) . . ?
C35 C36 C37 117.5(9) . . ?
F8 C28 F9 110.2(9) . . ?
F8 C28 F7 105.1(8) . . ?
F9 C28 F7 106.0(8) . . ?
F8 C28 C29 112.2(8) . . ?
F9 C28 C29 114.4(8) . . ?
F7 C28 C29 108.3(8) . . ?
O12 C44 C45 129.5(10) . . ?
O12 C44 C43 112.4(11) . . ?
C45 C44 C43 118.0(11) . . ?
N2 C2 C4 106.0(10) . . ?
N2 C2 C5 110.3(9) . . ?
C4 C2 C5 111.0(10) . . ?
N2 C2 C3 100.2(8) . . ?
C4 C2 C3 115.4(9) . . ?
C5 C2 C3 113.1(11) . . ?
O5 C31 C30 127.3(9) . . ?
O5 C31 C32 114.5(8) . . ?
C30 C31 C32 118.2(9) . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C44 C45 C46 121.0(10) . . ?
C44 C45 H45 119.5 . . ?
C46 C45 H45 119.5 . . ?
F18 C33 F16 108.7(11) . . ?
F18 C33 F17 106.0(10) . . ?
F16 C33 F17 105.0(10) . . ?
F18 C33 C34 114.4(10) . . ?
F16 C33 C34 111.9(9) . . ?
F17 C33 C34 110.2(9) . . ?
F13 C37 F15B 118.1(15) . . ?
F13 C37 F15A 92(3) . . ?
F13 C37 F14 101.2(11) . . ?
F15B C37 F14 99.2(14) . . ?
F15A C37 F14 123(3) . . ?
F13 C37 C36 113.8(10) . . ?
F15B C37 C36 113.3(11) . . ?
F15A C37 C36 115.3(17) . . ?
F14 C37 C36 109.0(10) . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C25 C26 122.9(10) . . ?
C24 C25 H25 118.5 . . ?
C26 C25 H25 118.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O10 C24 C25 128.0(9) . . ?
O10 C24 C23 112.1(9) . . ?
C25 C24 C23 119.9(10) . . ?
F3 C23 F1 106.0(10) . . ?
F3 C23 F2B 105.2(11) . . ?
F1 C23 F2B 116.4(12) . . ?
F3 C23 F2A 125(3) . . ?
F1 C23 F2A 84.1(8) . . ?
F3 C23 C24 112.5(10) . . ?
F1 C23 C24 107.0(9) . . ?
F2B C23 C24 109.8(10) . . ?
F2A C23 C24 115(3) . . ?
O9 C26 C25 127.2(10) . . ?
O9 C26 C27 113.1(10) . . ?
C25 C26 C27 119.7(10) . . ?
F5 C27 F4 106.8(13) . . ?
F5 C27 F6 112.7(16) . . ?
F4 C27 F6 87.4(12) . . ?
F5 C27 F6A 89.0(16) . . ?
F4 C27 F6A 121.2(17) . . ?
F5 C27 C26 115.9(11) . . ?
F4 C27 C26 113.3(10) . . ?
F6 C27 C26 116.8(13) . . ?
F6A C27 C26 108.6(14) . . ?
F26 C38 F25 105.7(9) . . ?
F26 C38 F27 104.2(10) . . ?
F25 C38 F27 103.4(11) . . ?
F26 C38 C39 114.0(9) . . ?
F25 C38 C39 112.3(9) . . ?
F27 C38 C39 116.0(9) . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
F30 C42 F28 114.8(15) . . ?
F30 C42 F29 120.9(17) . . ?
F30 C42 F28A 102.7(14) . . ?
F29 C42 F28A 83.2(7) . . ?
F30 C42 F29A 102.4(13) . . ?
F28 C42 F29A 83.8(7) . . ?
F30 C42 C41 120.4(10) . . ?
F28 C42 C41 117.9(15) . . ?
F29 C42 C41 114.0(16) . . ?
F28A C42 C41 105.1(13) . . ?
F29A C42 C41 109.0(11) . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
F20 C47 F21A 100(2) . . ?
F20 C47 F19 104.6(13) . . ?
F21A C47 F19 114(2) . . ?
F20 C47 F21B 127(2) . . ?
F19 C47 F21B 92.2(19) . . ?
F20 C47 C46 111.9(12) . . ?
F21A C47 C46 115.9(13) . . ?
F19 C47 C46 109.0(11) . . ?
F21B C47 C46 109.1(15) . . ?
N7 C10 C9 106.0(8) . . ?
N7 C10 H10 127.0 . . ?
C9 C10 H10 127.0 . . ?
N8 C8 C9 111.5(8) . . ?
N8 C8 H8 124.3 . . ?
C9 C8 H8 124.3 . . ?
C10 C9 C8 104.2(8) . . ?
C10 C9 C1 128.1(9) . . ?
C8 C9 C1 127.4(8) . . ?
F23 C43 F22B 103.7(14) . . ?
F23 C43 F24A 117.6(19) . . ?
F22B C43 F24A 101.5(17) . . ?
F23 C43 F22A 133(2) . . ?
F23 C43 F24 85.8(19) . . ?
F22A C43 F24 82.7(18) . . ?
F23 C43 C44 114.0(12) . . ?
F22B C43 C44 111.7(13) . . ?
F24A C43 C44 107.5(13) . . ?
F22A C43 C44 113(2) . . ?
F24 C43 C44 109.9(14) . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C10 N7 N8 113.3(7) . . ?
C10 N7 C11 124.1(8) . 3_765 ?
N8 N7 C11 122.2(7) . 3_765 ?
N7 C11 C12 113.9(8) 3_765 . ?
N7 C11 H11A 108.8 3_765 . ?
C12 C11 H11A 108.8 . . ?
N7 C11 H11B 108.8 3_765 . ?
C12 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C8 N8 N7 105.0(8) . . ?
C8 N8 Zn1 120.2(6) . 3_765 ?
N7 N8 Zn1 134.2(6) . 3_765 ?
N6 C12 C11 112.3(8) . . ?
N6 C12 H12A 109.1 . . ?
C11 C12 H12A 109.1 . . ?
N6 C12 H12B 109.1 . . ?
C11 C12 H12B 109.1 . . ?
H12A C12 H12B 107.9 . . ?
Cl3 C49 Cl4 113.1(10) . . ?
Cl3 C49 H49A 109.0 . . ?
Cl4 C49 H49A 109.0 . . ?
Cl3 C49 H49B 109.0 . . ?
Cl4 C49 H49B 109.0 . . ?
H49A C49 H49B 107.8 . . ?
Cl2 C48 Cl1 112.7(11) . . ?
Cl2 C48 H48A 109.1 . . ?
Cl1 C48 H48A 109.1 . . ?
Cl2 C48 H48B 109.1 . . ?
Cl1 C48 H48B 109.1 . . ?
H48A C48 H48B 107.8 . . ?

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
O3 N3 C16 N4 176.2(8) . . . . ?
C17 N3 C16 N4 13.0(11) . . . . ?
O3 N3 C16 C14 -1.2(15) . . . . ?
C17 N3 C16 C14 -164.4(10) . . . . ?
Dy1 O1 N1 C1 -93.9(10) . . . . ?
Dy1 O1 N1 C3 101.2(10) . . . . ?
N3 C16 N4 O4 176.4(9) . . . . ?
C14 C16 N4 O4 -6.2(16) . . . . ?
N3 C16 N4 C18 5.3(11) . . . . ?
C14 C16 N4 C18 -177.2(9) . . . . ?
C16 N3 O3 Dy1 128.2(10) . . . . ?
C17 N3 O3 Dy1 -70.4(14) . . . . ?
C15 N5 N6 C13 1.9(12) . . . . ?
Zn1 N5 N6 C13 -160.7(7) . . . . ?
C15 N5 N6 C12 -177.9(9) . . . . ?
Zn1 N5 N6 C12 19.5(13) . . . . ?
N5 N6 C13 C14 -2.3(12) . . . . ?
C12 N6 C13 C14 177.6(10) . . . . ?
N6 C13 C14 C15 1.7(12) . . . . ?
N6 C13 C14 C16 173.5(10) . . . . ?
N3 C16 C14 C13 -5.9(17) . . . . ?
N4 C16 C14 C13 177.1(10) . . . . ?
N3 C16 C14 C15 164.2(10) . . . . ?
N4 C16 C14 C15 -12.8(17) . . . . ?
Zn1 O11 C46 C45 -23.6(16) . . . . ?
Zn1 O11 C46 C47 157.9(8) . . . . ?
Dy1 O8 C34 C35 -18.2(15) . . . . ?
Dy1 O8 C34 C33 164.4(7) . . . . ?
O1 N1 C1 N2 -177.7(9) . . . . ?
C3 N1 C1 N2 -11.8(12) . . . . ?
O1 N1 C1 C9 -2.8(17) . . . . ?
C3 N1 C1 C9 163.1(10) . . . . ?
O2 N2 C1 N1 179.4(11) . . . . ?
C2 N2 C1 N1 -7.8(13) . . . . ?
O2 N2 C1 C9 4.2(18) . . . . ?
C2 N2 C1 C9 177.0(10) . . . . ?
Zn1 O14 C39 C40 20.2(18) . . . . ?
Zn1 O14 C39 C38 -161.7(7) . . . . ?
O8 C34 C35 C36 -1.0(16) . . . . ?
C33 C34 C35 C36 176.3(9) . . . . ?
O14 C39 C40 C41 -1(2) . . . . ?
C38 C39 C40 C41 -179.1(13) . . . . ?
Dy1 O6 C29 C30 19.2(14) . . . . ?
Dy1 O6 C29 C28 -160.3(6) . . . . ?
C31 C30 C29 O6 -1.6(16) . . . . ?
C31 C30 C29 C28 177.8(8) . . . . ?
N6 N5 C15 C14 -0.8(12) . . . . ?
Zn1 N5 C15 C14 162.2(7) . . . . ?
C13 C14 C15 N5 -0.6(12) . . . . ?
C16 C14 C15 N5 -172.5(10) . . . . ?
O4 N4 C18 C21 -71.1(12) . . . . ?
C16 N4 C18 C21 99.9(10) . . . . ?
O4 N4 C18 C22 47.3(14) . . . . ?
C16 N4 C18 C22 -141.7(9) . . . . ?
O4 N4 C18 C17 169.1(9) . . . . ?
C16 N4 C18 C17 -19.9(11) . . . . ?
O3 N3 C17 C19 51.0(13) . . . . ?
C16 N3 C17 C19 -145.8(10) . . . . ?
O3 N3 C17 C18 172.5(8) . . . . ?
C16 N3 C17 C18 -24.3(10) . . . . ?
O3 N3 C17 C20 -69.3(11) . . . . ?
C16 N3 C17 C20 93.8(10) . . . . ?
N4 C18 C17 N3 24.7(9) . . . . ?
C21 C18 C17 N3 -89.8(9) . . . . ?
C22 C18 C17 N3 142.8(8) . . . . ?
N4 C18 C17 C19 143.9(9) . . . . ?
C21 C18 C17 C19 29.5(12) . . . . ?
C22 C18 C17 C19 -97.9(11) . . . . ?
N4 C18 C17 C20 -86.4(11) . . . . ?
C21 C18 C17 C20 159.2(10) . . . . ?
C22 C18 C17 C20 31.7(13) . . . . ?
O1 N1 C3 C6 72.2(11) . . . . ?
C1 N1 C3 C6 -94.0(11) . . . . ?
O1 N1 C3 C7 -47.7(13) . . . . ?
C1 N1 C3 C7 146.2(10) . . . . ?
O1 N1 C3 C2 -168.9(8) . . . . ?
C1 N1 C3 C2 25.0(11) . . . . ?
Zn1 O13 C41 C40 -15(2) . . . . ?
Zn1 O13 C41 C42 167.4(8) . . . . ?
C39 C40 C41 O13 -3(3) . . . . ?
C39 C40 C41 C42 174.9(13) . . . . ?
Dy1 O7 C36 C35 10.7(15) . . . . ?
Dy1 O7 C36 C37 -167.2(7) . . . . ?
C34 C35 C36 O7 5.0(16) . . . . ?
C34 C35 C36 C37 -177.1(10) . . . . ?
O6 C29 C28 F8 58.2(11) . . . . ?
C30 C29 C28 F8 -121.3(10) . . . . ?
O6 C29 C28 F9 -175.3(9) . . . . ?
C30 C29 C28 F9 5.2(13) . . . . ?
O6 C29 C28 F7 -57.4(10) . . . . ?
C30 C29 C28 F7 123.1(9) . . . . ?
Zn1 O12 C44 C45 19.6(18) . . . . ?
Zn1 O12 C44 C43 -159.7(8) . . . . ?
O2 N2 C2 C4 75.2(13) . . . . ?
C1 N2 C2 C4 -97.9(11) . . . . ?
O2 N2 C2 C5 -45.0(16) . . . . ?
C1 N2 C2 C5 141.9(11) . . . . ?
O2 N2 C2 C3 -164.5(10) . . . . ?
C1 N2 C2 C3 22.4(12) . . . . ?
N1 C3 C2 N2 -25.5(10) . . . . ?
C6 C3 C2 N2 86.7(10) . . . . ?
C7 C3 C2 N2 -143.9(9) . . . . ?
N1 C3 C2 C4 87.7(10) . . . . ?
C6 C3 C2 C4 -160.1(9) . . . . ?
C7 C3 C2 C4 -30.6(13) . . . . ?
N1 C3 C2 C5 -142.9(9) . . . . ?
C6 C3 C2 C5 -30.7(13) . . . . ?
C7 C3 C2 C5 98.7(12) . . . . ?
Dy1 O5 C31 C30 -9.9(15) . . . . ?
Dy1 O5 C31 C32 170.5(6) . . . . ?
C29 C30 C31 O5 -3.1(16) . . . . ?
C29 C30 C31 C32 176.5(9) . . . . ?
F12 C32 C31 O5 68.1(12) . . . . ?
F10 C32 C31 O5 -165.0(10) . . . . ?
F11 C32 C31 O5 -46.1(13) . . . . ?
F12 C32 C31 C30 -111.6(11) . . . . ?
F10 C32 C31 C30 15.3(15) . . . . ?
F11 C32 C31 C30 134.2(11) . . . . ?
O12 C44 C45 C46 2(2) . . . . ?
C43 C44 C45 C46 -178.7(11) . . . . ?
O11 C46 C45 C44 0(2) . . . . ?
C47 C46 C45 C44 178.1(12) . . . . ?
O8 C34 C33 F18 -166.4(10) . . . . ?
C35 C34 C33 F18 16.0(15) . . . . ?
O8 C34 C33 F16 -42.2(13) . . . . ?
C35 C34 C33 F16 140.2(10) . . . . ?
O8 C34 C33 F17 74.3(12) . . . . ?
C35 C34 C33 F17 -103.4(11) . . . . ?
O7 C36 C37 F13 -31.3(15) . . . . ?
C35 C36 C37 F13 150.5(11) . . . . ?
O7 C36 C37 F15B -169.9(16) . . . . ?
C35 C36 C37 F15B 12(2) . . . . ?
O7 C36 C37 F15A -136(3) . . . . ?
C35 C36 C37 F15A 46(3) . . . . ?
O7 C36 C37 F14 80.7(12) . . . . ?
C35 C36 C37 F14 -97.4(12) . . . . ?
Dy1 O10 C24 C25 10(2) . . . . ?
Dy1 O10 C24 C23 -168.0(6) . . . . ?
C26 C25 C24 O10 -2(2) . . . . ?
C26 C25 C24 C23 175.9(12) . . . . ?
O10 C24 C23 F3 177.9(11) . . . . ?
C25 C24 C23 F3 -0.3(17) . . . . ?
O10 C24 C23 F1 -66.0(13) . . . . ?
C25 C24 C23 F1 115.7(14) . . . . ?
O10 C24 C23 F2B 61.2(14) . . . . ?
C25 C24 C23 F2B -117.1(14) . . . . ?
O10 C24 C23 F2A 25.4(18) . . . . ?
C25 C24 C23 F2A -152.8(17) . . . . ?
Dy1 O9 C26 C25 -5.4(17) . . . . ?
Dy1 O9 C26 C27 173.5(8) . . . . ?
C24 C25 C26 O9 0(2) . . . . ?
C24 C25 C26 C27 -179.2(13) . . . . ?
O9 C26 C27 F5 -179.0(13) . . . . ?
C25 C26 C27 F5 0(2) . . . . ?
O9 C26 C27 F4 57.0(16) . . . . ?
C25 C26 C27 F4 -124.0(14) . . . . ?
O9 C26 C27 F6 -42.4(19) . . . . ?
C25 C26 C27 F6 136.6(17) . . . . ?
O9 C26 C27 F6A -80.8(18) . . . . ?
C25 C26 C27 F6A 98(2) . . . . ?
O14 C39 C38 F26 36.6(14) . . . . ?
C40 C39 C38 F26 -145.0(12) . . . . ?
O14 C39 C38 F25 -83.6(13) . . . . ?
C40 C39 C38 F25 94.8(13) . . . . ?
O14 C39 C38 F27 157.8(12) . . . . ?
C40 C39 C38 F27 -23.8(16) . . . . ?
O13 C41 C42 F30 166.2(13) . . . . ?
C40 C41 C42 F30 -12(2) . . . . ?
O13 C41 C42 F28 -44.5(19) . . . . ?
C40 C41 C42 F28 137.8(16) . . . . ?
O13 C41 C42 F29 10(2) . . . . ?
C40 C41 C42 F29 -167.5(17) . . . . ?
O13 C41 C42 F28A -78.9(17) . . . . ?
C40 C41 C42 F28A 103.4(17) . . . . ?
O13 C41 C42 F29A 48.6(17) . . . . ?
C40 C41 C42 F29A -129.2(15) . . . . ?
O11 C46 C47 F20 -52.8(16) . . . . ?
C45 C46 C47 F20 128.5(14) . . . . ?
O11 C46 C47 F21A -167(3) . . . . ?
C45 C46 C47 F21A 15(3) . . . . ?
O11 C46 C47 F19 62.5(14) . . . . ?
C45 C46 C47 F19 -116.2(13) . . . . ?
O11 C46 C47 F21B 162(2) . . . . ?
C45 C46 C47 F21B -17(3) . . . . ?
N7 C10 C9 C8 0.3(11) . . . . ?
N7 C10 C9 C1 -173.3(10) . . . . ?
N8 C8 C9 C10 -1.1(12) . . . . ?
N8 C8 C9 C1 172.6(10) . . . . ?
N1 C1 C9 C10 -8.3(18) . . . . ?
N2 C1 C9 C10 165.8(10) . . . . ?
N1 C1 C9 C8 179.4(11) . . . . ?
N2 C1 C9 C8 -6.4(18) . . . . ?
O12 C44 C43 F23 -34.3(18) . . . . ?
C45 C44 C43 F23 146.3(15) . . . . ?
O12 C44 C43 F22B -151.5(13) . . . . ?
C45 C44 C43 F22B 29.2(18) . . . . ?
O12 C44 C43 F24A 98(2) . . . . ?
C45 C44 C43 F24A -81(2) . . . . ?
O12 C44 C43 F22A 150(2) . . . . ?
C45 C44 C43 F22A -29(3) . . . . ?
O12 C44 C43 F24 60(2) . . . . ?
C45 C44 C43 F24 -119(2) . . . . ?
C9 C10 N7 N8 0.6(11) . . . . ?
C9 C10 N7 C11 173.2(9) . . . 3_765 ?
C9 C8 N8 N7 1.5(11) . . . . ?
C9 C8 N8 Zn1 174.2(7) . . . 3_765 ?
C10 N7 N8 C8 -1.3(11) . . . . ?
C11 N7 N8 C8 -174.1(9) 3_765 . . . ?
C10 N7 N8 Zn1 -172.5(7) . . . 3_765 ?
C11 N7 N8 Zn1 14.7(14) 3_765 . . 3_765 ?
C13 N6 C12 C11 -113.8(11) . . . . ?
N5 N6 C12 C11 66.0(11) . . . . ?
N7 C11 C12 N6 -104.9(9) 3_765 . . . ?

_refine_diff_density_max         3.191
_refine_diff_density_min         -2.191
_refine_diff_density_rms         0.210



