# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2017

####################################################################### 
# 
# 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_complex3Dy
_database_code_depnum_ccdc_archive 'CCDC 1496082'
_audit_update_record             
;
2017-03-07 deposited with the CCDC.
2017-03-07 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         'C52 H44 Co Dy F30 N6 O14'
_chemical_formula_sum            'C52 H44 Co Dy F30 N6 O14'
_chemical_formula_weight         1768.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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'
Co Co 0.3490 0.9720 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1890 4.4100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0170 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

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

_cell_length_a                   13.662(3)
_cell_length_b                   15.906(3)
_cell_length_c                   17.705(3)
_cell_angle_alpha                88.86(3)
_cell_angle_beta                 88.67(3)
_cell_angle_gamma                64.87(3)
_cell_volume                     3482.1(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    113
_cell_measurement_reflns_used    7587
_cell_measurement_theta_min      1.4142
_cell_measurement_theta_max      27.8465

_exptl_crystal_description       Prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_F_000             1696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    1.442
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.749
_exptl_absorpt_correction_T_max  0.805
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29136
_diffrn_reflns_av_unetI/netI     0.0880
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.647
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_full        25.010
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             12265
_reflns_number_gt                8661
_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       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXL-2014/7
_computing_publication_material  SHELXL-2014/7
_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)+(0.1356P)²+3.9821P] 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         12166
_refine_ls_number_parameters     1018
_refine_ls_number_restraints     257
_refine_ls_R_factor_all          0.1152
_refine_ls_R_factor_gt           0.0850
_refine_ls_wR_factor_ref         0.2432
_refine_ls_wR_factor_gt          0.2183
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.005
_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 0.46158(4) 0.76871(3) 0.23970(2) 0.05277(19) Uani 1 1 d . . . . .
Co1 Co 0.99305(10) 0.28209(8) 0.24174(6) 0.0477(3) Uani 1 1 d . . . . .
F1 F 0.0975(10) 0.8153(9) 0.3700(7) 0.173(4) Uani 1 1 d D U . . .
F2 F 0.1712(10) 0.6847(8) 0.3218(9) 0.210(6) Uani 1 1 d D U . . .
F3B F 0.058(2) 0.756(2) 0.2539(11) 0.151(8) Uani 0.55(3) 1 d D U P A 2
F4 F 0.2199(9) 1.0311(7) 0.0893(7) 0.164(5) Uani 1 1 d D U . . .
F5 F 0.1947(10) 0.9289(7) 0.0331(5) 0.161(5) Uani 1 1 d D . . . .
F6 F 0.0713(7) 1.0177(8) 0.1044(6) 0.181(5) Uani 1 1 d D . . . .
F7 F 0.4768(10) 0.4107(6) 0.3107(7) 0.176(5) Uani 1 1 d D U . . .
F8B F 0.6076(11) 0.4329(10) 0.3305(10) 0.094(6) Uani 0.55(2) 1 d . U P B 2
F9 F 0.4397(11) 0.5129(8) 0.3929(7) 0.199(5) Uani 1 1 d D U . . .
F10 F 0.2969(12) 0.5505(10) 0.0861(8) 0.214(5) Uani 1 1 d D U . . .
F11 F 0.2650(11) 0.6763(8) 0.0559(7) 0.186(4) Uani 1 1 d D U . . .
F12 F 0.3941(17) 0.6213(14) 0.0098(9) 0.131(6) Uani 0.508(17) 1 d D U P C 1
F13 F 0.6719(10) 1.0108(7) 0.2612(8) 0.186(5) Uani 1 1 d D . . . .
F14 F 0.5635(11) 1.0292(6) 0.1712(6) 0.160(4) Uani 1 1 d D . . . .
F15 F 0.5020(12) 1.0627(7) 0.2820(8) 0.197(6) Uani 1 1 d D U . . .
F16B F 0.875(3) 0.634(2) 0.2803(17) 0.178(11) Uani 0.46(3) 1 d D U P D 1
F17 F 0.8742(11) 0.7127(10) 0.3528(11) 0.238(8) Uani 1 1 d D U . . .
F18 F 0.7889(14) 0.6733(14) 0.4117(10) 0.165(8) Uani 0.69(2) 1 d . U P D 2
F19 F 0.9213(13) 0.3243(11) 0.5073(6) 0.201(6) Uani 1 1 d . . . . .
F20B F 0.9520(17) 0.4270(15) 0.5175(10) 0.106(7) Uani 0.57(3) 1 d . U P E 1
F21 F 0.8021(9) 0.4335(9) 0.4567(6) 0.157(5) Uani 1 1 d D . . . .
F22 F 1.3171(8) 0.2946(10) 0.3077(8) 0.191(6) Uani 1 1 d D . . . .
F23 F 1.2313(11) 0.4257(10) 0.2609(7) 0.183(5) Uani 1 1 d D . . . .
F24B F 1.2602(13) 0.3869(19) 0.3889(7) 0.134(10) Uani 0.68(3) 1 d D . P F 2
F25B F 0.7216(18) 0.174(2) 0.1040(9) 0.112(7) Uani 0.62(4) 1 d . U P G 2
F26 F 0.7556(11) 0.1411(9) 0.2102(8) 0.190(5) Uani 1 1 d D U . . .
F27 F 0.6642(11) 0.2619(11) 0.2160(11) 0.128(7) Uani 0.59(3) 1 d D U P G 1
F28 F 0.9759(9) 0.3220(7) -0.0271(6) 0.191(5) Uani 1 1 d D U . . .
F29 F 1.1152(8) 0.2452(10) -0.0067(6) 0.192(5) Uani 1 1 d D U . . .
F30B F 1.0911(16) 0.1442(8) -0.0223(10) 0.121(7) Uani 0.384(15) 1 d D U P H 2
O1 O 0.1437(8) 0.9433(7) 0.5305(5) 0.108(3) Uani 1 1 d . . . . .
O2 O 0.4291(6) 0.8423(5) 0.3569(4) 0.075(2) Uani 1 1 d . . . . .
O4 O 0.2944(7) 0.7729(6) 0.2875(4) 0.083(2) Uani 1 1 d . . . . .
O3 O 0.3219(6) 0.8843(4) 0.1733(4) 0.0643(18) Uani 1 1 d . . . . .
O7 O 0.5012(6) 0.6193(5) 0.2869(4) 0.076(2) Uani 1 1 d . . . . .
O8 O 0.4103(7) 0.6892(5) 0.1483(4) 0.076(2) Uani 1 1 d . . . . .
O5 O 0.5106(6) 0.8939(5) 0.2355(4) 0.0646(17) Uani 1 1 d . . . . .
O6 O 0.6341(6) 0.7119(5) 0.2936(4) 0.0649(18) Uani 1 1 d . . . . .
O9 O 0.5832(5) 0.7377(5) 0.1401(4) 0.0653(18) Uani 1 1 d . . . . .
O10 O 0.8169(6) 0.5971(5) -0.0572(4) 0.083(2) Uani 1 1 d . . . . .
O14 O 0.9293(6) 0.3313(5) 0.3468(3) 0.0608(17) Uani 1 1 d . . . . .
O13 O 1.1171(5) 0.3187(4) 0.2612(3) 0.0557(16) Uani 1 1 d . . . . .
O12 O 0.8705(6) 0.2437(5) 0.2263(3) 0.0589(16) Uani 1 1 d . . . . .
O11 O 1.0437(5) 0.2433(4) 0.1308(3) 0.0533(15) Uani 1 1 d . . . . .
N1 N 0.0857(6) 1.1499(5) 0.2921(4) 0.0506(18) Uani 1 1 d . . . . .
N2 N 0.2329(8) 0.8962(6) 0.4984(5) 0.071(2) Uani 1 1 d . . . . .
N3 N 0.3684(8) 0.8496(6) 0.4183(4) 0.071(3) Uani 1 1 d . . . . .
N4 N 0.6223(5) 0.7209(5) 0.0723(4) 0.0495(18) Uani 1 1 d . . . . .
N5 N 0.7354(6) 0.6569(5) -0.0211(4) 0.0541(19) Uani 1 1 d . . . . .
N6 N 0.8989(6) 0.4189(5) 0.1920(4) 0.0551(19) Uani 1 1 d . . . . .
C1 C 0.1926(9) 1.1049(6) 0.2869(5) 0.061(3) Uani 1 1 d . . . . .
H1 H 0.2279 1.1280 0.2525 0.073 Uiso 1 1 calc R U . . .
C2 C 0.2555(8) 1.0272(7) 0.3278(5) 0.060(2) Uani 1 1 d . . . . .
H2 H 0.3303 0.9995 0.3216 0.072 Uiso 1 1 calc R U . . .
C3 C 0.0383(9) 1.1099(7) 0.3404(6) 0.067(3) Uani 1 1 d . . . . .
H3 H -0.0367 1.1368 0.3441 0.081 Uiso 1 1 calc R U . . .
C4 C 0.0939(8) 1.0331(7) 0.3837(6) 0.065(3) Uani 1 1 d . . . . .
H4 H 0.0567 1.0095 0.4160 0.078 Uiso 1 1 calc R U . . .
C5 C 0.2034(8) 0.9910(6) 0.3795(5) 0.058(2) Uani 1 1 d . . . . .
C6 C 0.2670(9) 0.9129(7) 0.4296(5) 0.060(3) Uani 1 1 d . . . . .
C7 C 0.3191(10) 0.8101(8) 0.5344(6) 0.075(3) Uani 1 1 d . . . . .
C8 C 0.3218(15) 0.8182(12) 0.6150(8) 0.136(6) Uani 1 1 d . U . . .
H8A H 0.3130 0.8796 0.6271 0.204 Uiso 1 1 calc R U . . .
H8B H 0.3899 0.7735 0.6335 0.204 Uiso 1 1 calc R U . . .
H8C H 0.2643 0.8069 0.6383 0.204 Uiso 1 1 calc R U . . .
C9 C 0.2815(15) 0.7318(11) 0.5152(9) 0.128(6) Uani 1 1 d . U . . .
H9A H 0.2761 0.7005 0.5610 0.192 Uiso 1 1 calc R U . . .
H9B H 0.3334 0.6879 0.4815 0.192 Uiso 1 1 calc R U . . .
H9C H 0.2123 0.7594 0.4915 0.192 Uiso 1 1 calc R U . . .
C10 C 0.4191(13) 0.7957(10) 0.4874(7) 0.103(5) Uani 1 1 d . . . . .
C11 C 0.5015(13) 0.7046(10) 0.4738(7) 0.122(6) Uani 1 1 d . . . . .
H11A H 0.5313 0.6752 0.5210 0.183 Uiso 1 1 calc R U . . .
H11B H 0.5576 0.7088 0.4424 0.183 Uiso 1 1 calc R U . . .
H11C H 0.4710 0.6685 0.4487 0.183 Uiso 1 1 calc R U . . .
C12 C 0.4801(16) 0.8512(13) 0.5242(10) 0.148(7) Uani 1 1 d . U . . .
H12A H 0.4280 0.9065 0.5477 0.222 Uiso 1 1 calc R U . . .
H12B H 0.5192 0.8679 0.4855 0.222 Uiso 1 1 calc R U . . .
H12C H 0.5297 0.8126 0.5614 0.222 Uiso 1 1 calc R U . . .
C13 C 0.1256(11) 0.7769(8) 0.2979(8) 0.138(4) Uani 1 1 d D U . . .
C14 C 0.2046(10) 0.8048(9) 0.2599(8) 0.084(3) Uani 1 1 d . . . . .
C15 C 0.1614(9) 0.8665(9) 0.2009(7) 0.084(3) Uani 1 1 d . . . . .
H15 H 0.0903 0.8836 0.1868 0.100 Uiso 1 1 calc R U . . .
C16 C 0.2247(9) 0.9029(7) 0.1626(6) 0.068(3) Uani 1 1 d . . . . .
C17 C 0.1778(7) 0.9685(7) 0.1002(6) 0.083(3) Uani 1 1 d D U . . .
C18 C 0.5027(10) 0.4839(7) 0.3271(8) 0.124(4) Uani 1 1 d D U . . .
C19 C 0.4723(10) 0.5573(8) 0.2711(7) 0.077(3) Uani 1 1 d . . . . .
C20 C 0.4234(11) 0.5502(8) 0.2071(8) 0.092(4) Uani 1 1 d . . . . .
H20 H 0.4066 0.4998 0.2016 0.110 Uiso 1 1 calc R U . . .
C21 C 0.3974(10) 0.6178(9) 0.1485(7) 0.084(3) Uani 1 1 d . . . . .
C23 C 0.5866(11) 0.9951(10) 0.2418(7) 0.118(5) Uani 1 1 d D U . . .
C24 C 0.5937(12) 0.9007(8) 0.2546(7) 0.078(3) Uani 1 1 d . . . . .
C25 C 0.6854(12) 0.8367(10) 0.2849(8) 0.098(4) Uani 1 1 d . . . . .
H25 H 0.7415 0.8534 0.2942 0.117 Uiso 1 1 calc R U . . .
C26 C 0.6993(10) 0.7484(9) 0.3025(7) 0.079(3) Uani 1 1 d . . . . .
C27 C 0.8010(13) 0.6800(10) 0.3391(11) 0.129(5) Uani 1 1 d D U . . .
C28 C 0.5859(8) 0.7924(6) 0.0102(6) 0.058(2) Uani 1 1 d . . . . .
C29 C 0.4609(8) 0.8337(8) 0.0063(6) 0.079(3) Uani 1 1 d . . . . .
H29A H 0.4365 0.7883 0.0242 0.118 Uiso 1 1 calc R U . . .
H29B H 0.4391 0.8504 -0.0451 0.118 Uiso 1 1 calc R U . . .
H29C H 0.4297 0.8879 0.0373 0.118 Uiso 1 1 calc R U . . .
C30 C 0.6190(11) 0.8677(7) 0.0331(7) 0.083(4) Uani 1 1 d . . . . .
H30A H 0.5867 0.8919 0.0813 0.125 Uiso 1 1 calc R U . . .
H30B H 0.5949 0.9168 -0.0040 0.125 Uiso 1 1 calc R U . . .
H30C H 0.6963 0.8422 0.0366 0.125 Uiso 1 1 calc R U . . .
C31 C 0.6440(8) 0.7349(6) -0.0589(5) 0.053(2) Uani 1 1 d . . . . .
C32 C 0.5810(10) 0.6944(9) -0.1013(6) 0.080(3) Uani 1 1 d . . . . .
H32A H 0.6231 0.6605 -0.1438 0.119 Uiso 1 1 calc R U . . .
H32B H 0.5151 0.7435 -0.1187 0.119 Uiso 1 1 calc R U . . .
H32C H 0.5644 0.6532 -0.0685 0.119 Uiso 1 1 calc R U . . .
C33 C 0.6949(9) 0.7841(7) -0.1139(6) 0.070(3) Uani 1 1 d . . . . .
H33A H 0.7401 0.8046 -0.0861 0.105 Uiso 1 1 calc R U . . .
H33B H 0.6383 0.8367 -0.1374 0.105 Uiso 1 1 calc R U . . .
H33C H 0.7375 0.7414 -0.1521 0.105 Uiso 1 1 calc R U . . .
C34 C 0.7128(7) 0.6478(6) 0.0518(5) 0.055(2) Uani 1 1 d . . . . .
C35 C 0.7762(8) 0.5699(6) 0.1032(5) 0.055(2) Uani 1 1 d . . . . .
C36 C 0.8883(8) 0.5294(6) 0.0966(6) 0.065(3) Uani 1 1 d . . . . .
H36 H 0.9235 0.5526 0.0623 0.078 Uiso 1 1 calc R U . . .
C37 C 0.7287(8) 0.5353(6) 0.1565(6) 0.058(2) Uani 1 1 d . . . . .
H37 H 0.6540 0.5628 0.1637 0.070 Uiso 1 1 calc R U . . .
C38 C 0.7926(8) 0.4594(7) 0.1993(6) 0.062(3) Uani 1 1 d . . . . .
H38 H 0.7595 0.4356 0.2349 0.074 Uiso 1 1 calc R U . . .
C39 C 0.9464(8) 0.4536(6) 0.1425(6) 0.061(3) Uani 1 1 d . . . . .
H39 H 1.0214 0.4261 0.1383 0.073 Uiso 1 1 calc R U . . .
C40 C 0.7426(12) 0.2130(13) 0.1660(9) 0.122(4) Uani 1 1 d D U . . .
C41 C 0.8389(8) 0.2325(7) 0.1629(6) 0.060(2) Uani 1 1 d . . . . .
C42 C 0.8870(9) 0.2279(8) 0.0931(5) 0.070(3) Uani 1 1 d . . . . .
H42 H 0.8537 0.2181 0.0511 0.084 Uiso 1 1 calc R U . . .
C43 C 0.9827(8) 0.2372(7) 0.0822(5) 0.057(2) Uani 1 1 d . . . . .
C44 C 1.0215(9) 0.2325(7) 0.0053(6) 0.103(3) Uani 1 1 d D U . . .
C45 C 1.2243(11) 0.3715(9) 0.3219(6) 0.119(6) Uani 1 1 d D U . . .
C46 C 1.1294(9) 0.3528(8) 0.3205(6) 0.070(3) Uani 1 1 d . . . . .
C47 C 1.0639(11) 0.3786(9) 0.3842(7) 0.086(4) Uani 1 1 d . . . . .
H47 H 1.0842 0.4054 0.4236 0.103 Uiso 1 1 calc R U . . .
C48 C 0.9711(10) 0.3669(7) 0.3924(6) 0.069(3) Uani 1 1 d . . . . .
C49 C 0.9049(15) 0.3950(13) 0.4658(8) 0.103(5) Uani 1 1 d . . . . .
F3A F 0.0182(11) 0.8233(18) 0.2798(13) 0.115(8) Uani 0.45(3) 1 d D U P A 1
F8A F 0.5840(11) 0.4717(16) 0.3776(11) 0.128(8) Uani 0.45(2) 1 d D U P B 1
F27A F 0.6573(18) 0.3012(14) 0.165(2) 0.138(12) Uani 0.41(3) 1 d D U P G 2
F30A F 0.9777(10) 0.2046(10) -0.0494(5) 0.096(4) Uani 0.616(15) 1 d D U P H 1
F24A F 1.210(3) 0.4531(17) 0.3610(11) 0.104(10) Uani 0.32(3) 1 d D U P F 1
F20A F 0.8943(17) 0.4809(18) 0.4874(12) 0.097(8) Uani 0.43(3) 1 d D U P E 2
F16A F 0.8373(16) 0.5899(11) 0.3175(13) 0.125(7) Uani 0.54(3) 1 d D U P D 2
F18A F 0.797(3) 0.6024(18) 0.3730(19) 0.120(11) Uani 0.31(2) 1 d D U P D 1
F12A F 0.4235(15) 0.5246(16) 0.0371(12) 0.195(8) Uani 0.492(17) 1 d D U P C 2
F25A F 0.682(2) 0.235(3) 0.1034(14) 0.100(10) Uani 0.38(4) 1 d . U P G 1
C22 C 0.3564(11) 0.6013(9) 0.0774(10) 0.141(4) Uani 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O9 2.305(6) . ?
Dy1 O3 2.332(7) . ?
Dy1 O2 2.343(7) . ?
Dy1 O7 2.344(7) . ?
Dy1 O6 2.355(7) . ?
Dy1 O5 2.355(7) . ?
Dy1 O8 2.365(7) . ?
Dy1 O4 2.391(8) . ?
Co1 O12 2.036(7) . ?
Co1 O13 2.051(6) . ?
Co1 O14 2.058(6) . ?
Co1 O11 2.083(6) . ?
Co1 N1 2.130(7) 1_645 ?
Co1 N6 2.182(7) . ?
F1 C13 1.399(9) . ?
F2 C13 1.3896(11) . ?
F3B C13 1.372(10) . ?
F4 C17 1.353(9) . ?
F5 C17 1.324(8) . ?
F6 C17 1.329(8) . ?
F7 C18 1.3896(11) . ?
F8B C18 1.316(19) . ?
F9 C18 1.395(9) . ?
F10 C22 1.373(9) . ?
F11 C22 1.365(9) . ?
F12 C22 1.377(10) . ?
F13 C23 1.345(9) . ?
F14 C23 1.342(9) . ?
F15 C23 1.391(9) . ?
F16B C27 1.42(3) . ?
F17 C27 1.337(9) . ?
F18 C27 1.30(2) . ?
F19 C49 1.27(2) . ?
F20B C49 1.355(19) . ?
F21 C49 1.284(19) . ?
F22 C45 1.359(9) . ?
F23 C45 1.396(9) . ?
F24B C45 1.360(9) . ?
F25B C40 1.36(2) . ?
F26 C40 1.32(2) . ?
F27 C40 1.346(10) . ?
F28 C44 1.405(7) . ?
F29 C44 1.389(9) . ?
F30B C44 1.409(7) . ?
O1 N2 1.256(11) . ?
O2 N3 1.328(11) . ?
O4 C14 1.222(14) . ?
O3 C16 1.251(12) . ?
O7 C19 1.246(13) . ?
O8 C21 1.221(13) . ?
O5 C24 1.240(14) . ?
O6 C26 1.267(13) . ?
O9 N4 1.289(9) . ?
O10 N5 1.282(9) . ?
O14 C48 1.270(12) . ?
O13 C46 1.237(11) . ?
O12 C41 1.255(11) . ?
O11 C43 1.244(11) . ?
N1 C1 1.328(12) . ?
N1 C3 1.361(12) . ?
N1 Co1 2.130(7) 1_465 ?
N2 C6 1.356(12) . ?
N2 C7 1.516(13) . ?
N3 C6 1.335(13) . ?
N3 C10 1.485(14) . ?
N4 C34 1.337(11) . ?
N4 C28 1.497(11) . ?
N5 C34 1.339(11) . ?
N5 C31 1.496(11) . ?
N6 C38 1.319(12) . ?
N6 C39 1.325(12) . ?
C1 C2 1.371(13) . ?
C1 H1 0.9300 . ?
C2 C5 1.404(13) . ?
C2 H2 0.9300 . ?
C3 C4 1.364(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.356(14) . ?
C4 H4 0.9300 . ?
C5 C6 1.471(13) . ?
C7 C8 1.439(17) . ?
C7 C10 1.515(19) . ?
C7 C9 1.581(19) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.428(17) . ?
C10 C12 1.60(2) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 F3A 1.377(10) . ?
C13 C14 1.475(17) . ?
C14 C15 1.377(17) . ?
C15 C16 1.387(16) . ?
C15 H15 0.9300 . ?
C16 C17 1.463(14) . ?
C18 F8A 1.3898(11) . ?
C18 C19 1.443(15) . ?
C19 C20 1.359(17) . ?
C20 C21 1.416(17) . ?
C20 H20 0.9300 . ?
C21 C22 1.461(19) . ?
C23 C24 1.476(17) . ?
C24 C25 1.350(18) . ?
C25 C26 1.366(17) . ?
C25 H25 0.9300 . ?
C26 C27 1.504(18) . ?
C27 F16A 1.362(10) . ?
C27 F18A 1.381(10) . ?
C28 C30 1.514(15) . ?
C28 C31 1.533(13) . ?
C28 C29 1.550(13) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.497(14) . ?
C31 C33 1.563(12) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.481(12) . ?
C35 C37 1.367(12) . ?
C35 C36 1.390(13) . ?
C36 C39 1.385(13) . ?
C36 H36 0.9300 . ?
C37 C38 1.378(13) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 F25A 1.35(3) . ?
C40 F27A 1.392(10) . ?
C40 C41 1.474(19) . ?
C41 C42 1.376(14) . ?
C42 C43 1.386(14) . ?
C42 H42 0.9300 . ?
C43 C44 1.442(14) . ?
C44 F30A 1.327(9) . ?
C45 F24A 1.422(10) . ?
C45 C46 1.449(16) . ?
C46 C47 1.379(15) . ?
C47 C48 1.362(16) . ?
C47 H47 0.9300 . ?
C48 C49 1.527(16) . ?
C49 F20A 1.37(2) . ?
F12A C22 1.377(10) . ?

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
O9 Dy1 O3 93.5(2) . . ?
O9 Dy1 O2 138.1(3) . . ?
O3 Dy1 O2 98.1(2) . . ?
O9 Dy1 O7 101.8(3) . . ?
O3 Dy1 O7 137.1(3) . . ?
O2 Dy1 O7 96.6(3) . . ?
O9 Dy1 O6 73.8(2) . . ?
O3 Dy1 O6 150.0(3) . . ?
O2 Dy1 O6 76.3(3) . . ?
O7 Dy1 O6 72.8(3) . . ?
O9 Dy1 O5 74.8(3) . . ?
O3 Dy1 O5 76.1(2) . . ?
O2 Dy1 O5 69.3(3) . . ?
O7 Dy1 O5 146.5(3) . . ?
O6 Dy1 O5 74.4(2) . . ?
O9 Dy1 O8 73.0(3) . . ?
O3 Dy1 O8 74.8(2) . . ?
O2 Dy1 O8 148.9(3) . . ?
O7 Dy1 O8 72.0(3) . . ?
O6 Dy1 O8 124.4(3) . . ?
O5 Dy1 O8 134.5(2) . . ?
O9 Dy1 O4 148.1(3) . . ?
O3 Dy1 O4 72.2(3) . . ?
O2 Dy1 O4 73.4(3) . . ?
O7 Dy1 O4 73.8(3) . . ?
O6 Dy1 O4 131.2(3) . . ?
O5 Dy1 O4 126.1(3) . . ?
O8 Dy1 O4 75.7(3) . . ?
O12 Co1 O13 177.9(2) . . ?
O12 Co1 O14 89.3(3) . . ?
O13 Co1 O14 89.2(3) . . ?
O12 Co1 O11 88.5(2) . . ?
O13 Co1 O11 93.1(2) . . ?
O14 Co1 O11 174.1(3) . . ?
O12 Co1 N1 89.4(3) . 1_645 ?
O13 Co1 N1 89.1(3) . 1_645 ?
O14 Co1 N1 88.9(3) . 1_645 ?
O11 Co1 N1 96.5(3) . 1_645 ?
O12 Co1 N6 91.4(3) . . ?
O13 Co1 N6 90.1(3) . . ?
O14 Co1 N6 90.2(3) . . ?
O11 Co1 N6 84.4(3) . . ?
N1 Co1 N6 178.8(3) 1_645 . ?
N3 O2 Dy1 137.7(7) . . ?
C14 O4 Dy1 130.7(8) . . ?
C16 O3 Dy1 134.8(7) . . ?
C19 O7 Dy1 134.6(7) . . ?
C21 O8 Dy1 134.7(8) . . ?
C24 O5 Dy1 132.1(7) . . ?
C26 O6 Dy1 132.2(7) . . ?
N4 O9 Dy1 159.8(6) . . ?
C48 O14 Co1 124.2(7) . . ?
C46 O13 Co1 124.9(6) . . ?
C41 O12 Co1 124.2(6) . . ?
C43 O11 Co1 122.7(6) . . ?
C1 N1 C3 114.4(8) . . ?
C1 N1 Co1 124.4(6) . 1_465 ?
C3 N1 Co1 120.7(7) . 1_465 ?
O1 N2 C6 127.0(9) . . ?
O1 N2 C7 122.5(8) . . ?
C6 N2 C7 110.4(9) . . ?
O2 N3 C6 126.0(8) . . ?
O2 N3 C10 119.5(10) . . ?
C6 N3 C10 113.5(9) . . ?
O9 N4 C34 125.2(7) . . ?
O9 N4 C28 122.8(7) . . ?
C34 N4 C28 110.6(7) . . ?
O10 N5 C34 124.0(8) . . ?
O10 N5 C31 123.3(7) . . ?
C34 N5 C31 111.8(7) . . ?
C38 N6 C39 118.8(8) . . ?
C38 N6 Co1 121.0(6) . . ?
C39 N6 Co1 119.1(6) . . ?
N1 C1 C2 125.6(10) . . ?
N1 C1 H1 117.2 . . ?
C2 C1 H1 117.2 . . ?
C1 C2 C5 117.9(10) . . ?
C1 C2 H2 121.0 . . ?
C5 C2 H2 121.0 . . ?
N1 C3 C4 124.3(10) . . ?
N1 C3 H3 117.9 . . ?
C4 C3 H3 117.9 . . ?
C5 C4 C3 119.8(9) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C2 117.9(9) . . ?
C4 C5 C6 121.7(9) . . ?
C2 C5 C6 120.4(9) . . ?
N3 C6 N2 108.1(8) . . ?
N3 C6 C5 127.2(8) . . ?
N2 C6 C5 124.7(9) . . ?
C8 C7 C10 119.1(13) . . ?
C8 C7 N2 112.1(11) . . ?
C10 C7 N2 102.6(8) . . ?
C8 C7 C9 109.6(12) . . ?
C10 C7 C9 109.1(11) . . ?
N2 C7 C9 103.0(11) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 N3 114.7(10) . . ?
C11 C10 C7 121.1(14) . . ?
N3 C10 C7 100.4(11) . . ?
C11 C10 C12 105.2(15) . . ?
N3 C10 C12 105.0(12) . . ?
C7 C10 C12 109.5(12) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
F3B C13 F2 87.8(15) . . ?
F3A C13 F2 122.4(15) . . ?
F3B C13 F1 123.8(17) . . ?
F3A C13 F1 87.7(15) . . ?
F2 C13 F1 96.3(11) . . ?
F3B C13 C14 118.2(14) . . ?
F3A C13 C14 118.8(12) . . ?
F2 C13 C14 112.8(11) . . ?
F1 C13 C14 111.4(11) . . ?
O4 C14 C15 131.3(11) . . ?
O4 C14 C13 115.4(11) . . ?
C15 C14 C13 113.2(12) . . ?
C14 C15 C16 119.6(11) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
O3 C16 C15 127.5(10) . . ?
O3 C16 C17 113.4(10) . . ?
C15 C16 C17 119.1(10) . . ?
F5 C17 F6 104.2(10) . . ?
F5 C17 F4 101.6(11) . . ?
F6 C17 F4 105.8(10) . . ?
F5 C17 C16 113.8(9) . . ?
F6 C17 C16 115.2(9) . . ?
F4 C17 C16 114.8(9) . . ?
F8B C18 F7 95.5(11) . . ?
F7 C18 F8A 120.6(15) . . ?
F8B C18 F9 120.8(11) . . ?
F7 C18 F9 97.4(11) . . ?
F8A C18 F9 81.0(6) . . ?
F8B C18 C19 113.7(11) . . ?
F7 C18 C19 115.6(10) . . ?
F8A C18 C19 119.9(11) . . ?
F9 C18 C19 111.6(11) . . ?
O7 C19 C20 127.5(10) . . ?
O7 C19 C18 113.1(10) . . ?
C20 C19 C18 119.3(11) . . ?
C19 C20 C21 121.5(11) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
O8 C21 C20 127.1(12) . . ?
O8 C21 C22 113.6(11) . . ?
C20 C21 C22 119.2(12) . . ?
F14 C23 F13 105.0(12) . . ?
F14 C23 F15 100.6(12) . . ?
F13 C23 F15 102.4(12) . . ?
F14 C23 C24 116.0(10) . . ?
F13 C23 C24 117.5(11) . . ?
F15 C23 C24 113.1(11) . . ?
O5 C24 C25 130.2(12) . . ?
O5 C24 C23 112.4(11) . . ?
C25 C24 C23 117.4(13) . . ?
C24 C25 C26 122.7(13) . . ?
C24 C25 H25 118.7 . . ?
C26 C25 H25 118.7 . . ?
O6 C26 C25 128.4(11) . . ?
O6 C26 C27 110.3(10) . . ?
C25 C26 C27 121.2(12) . . ?
F18 C27 F17 88.3(15) . . ?
F18 C27 F16A 101.8(17) . . ?
F17 C27 F16A 118.1(18) . . ?
F17 C27 F18A 125(2) . . ?
F17 C27 F16B 82.2(13) . . ?
F18A C27 F16B 97(2) . . ?
F18 C27 C26 112.3(16) . . ?
F17 C27 C26 115.0(13) . . ?
F16A C27 C26 116.4(13) . . ?
F18A C27 C26 117.1(17) . . ?
F16B C27 C26 107.1(19) . . ?
N4 C28 C30 106.0(9) . . ?
N4 C28 C31 101.9(7) . . ?
C30 C28 C31 116.8(8) . . ?
N4 C28 C29 108.5(7) . . ?
C30 C28 C29 109.1(9) . . ?
C31 C28 C29 113.7(9) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N5 C31 C32 108.0(8) . . ?
N5 C31 C28 100.0(7) . . ?
C32 C31 C28 115.3(9) . . ?
N5 C31 C33 107.1(8) . . ?
C32 C31 C33 111.1(8) . . ?
C28 C31 C33 114.3(8) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N4 C34 N5 109.4(8) . . ?
N4 C34 C35 124.1(8) . . ?
N5 C34 C35 126.5(8) . . ?
C37 C35 C36 118.4(8) . . ?
C37 C35 C34 122.6(9) . . ?
C36 C35 C34 119.0(8) . . ?
C39 C36 C35 118.4(9) . . ?
C39 C36 H36 120.8 . . ?
C35 C36 H36 120.8 . . ?
C35 C37 C38 119.2(9) . . ?
C35 C37 H37 120.4 . . ?
C38 C37 H37 120.4 . . ?
N6 C38 C37 122.7(9) . . ?
N6 C38 H38 118.7 . . ?
C37 C38 H38 118.7 . . ?
N6 C39 C36 122.4(9) . . ?
N6 C39 H39 118.8 . . ?
C36 C39 H39 118.8 . . ?
F26 C40 F27 84.6(10) . . ?
F26 C40 F25A 123(2) . . ?
F27 C40 F25A 98(2) . . ?
F26 C40 F25B 93.3(17) . . ?
F26 C40 F27A 128.7(16) . . ?
F25B C40 F27A 102(2) . . ?
F26 C40 C41 112.6(14) . . ?
F27 C40 C41 116.6(13) . . ?
F25A C40 C41 116.3(18) . . ?
F25B C40 C41 117.7(13) . . ?
F27A C40 C41 103.2(17) . . ?
O12 C41 C42 128.9(9) . . ?
O12 C41 C40 114.3(10) . . ?
C42 C41 C40 116.6(10) . . ?
C41 C42 C43 123.1(9) . . ?
C41 C42 H42 118.4 . . ?
C43 C42 H42 118.4 . . ?
O11 C43 C42 128.4(9) . . ?
O11 C43 C44 115.1(9) . . ?
C42 C43 C44 116.4(9) . . ?
F30A C44 F29 121.8(11) . . ?
F30A C44 F28 88.5(10) . . ?
F29 C44 F28 80.9(5) . . ?
F29 C44 F30B 80.0(5) . . ?
F28 C44 F30B 133.8(12) . . ?
F30A C44 C43 120.6(10) . . ?
F29 C44 C43 117.0(9) . . ?
F28 C44 C43 109.0(9) . . ?
F30B C44 C43 117.2(11) . . ?
F22 C45 F24B 93.0(13) . . ?
F22 C45 F23 97.8(12) . . ?
F24B C45 F23 115.8(13) . . ?
F22 C45 F24A 128.7(18) . . ?
F23 C45 F24A 80.6(7) . . ?
F22 C45 C46 112.5(10) . . ?
F24B C45 C46 119.8(11) . . ?
F23 C45 C46 113.4(10) . . ?
F24A C45 C46 115.0(16) . . ?
O13 C46 C47 129.4(10) . . ?
O13 C46 C45 115.2(9) . . ?
C47 C46 C45 115.3(9) . . ?
C48 C47 C46 123.3(10) . . ?
C48 C47 H47 118.3 . . ?
C46 C47 H47 118.3 . . ?
O14 C48 C47 128.9(10) . . ?
O14 C48 C49 111.1(10) . . ?
C47 C48 C49 119.9(10) . . ?
F19 C49 F21 104.3(13) . . ?
F19 C49 F20B 90.4(17) . . ?
F21 C49 F20B 121.1(14) . . ?
F19 C49 F20A 128.1(17) . . ?
F21 C49 F20A 86.4(14) . . ?
F19 C49 C48 110.9(14) . . ?
F21 C49 C48 114.3(14) . . ?
F20B C49 C48 112.3(12) . . ?
F20A C49 C48 109.9(13) . . ?
F11 C22 F10 89.3(12) . . ?
F11 C22 F12 81.3(13) . . ?
F10 C22 F12 125.6(15) . . ?
F11 C22 F12A 130.2(18) . . ?
F10 C22 F12A 82.0(7) . . ?
F11 C22 C21 111.6(12) . . ?
F10 C22 C21 113.5(13) . . ?
F12 C22 C21 119.8(13) . . ?
F12A C22 C21 116.8(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O2 N3 C6 -88.2(12) . . . . ?
Dy1 O2 N3 C10 103.7(12) . . . . ?
Dy1 O9 N4 C34 -125.3(15) . . . . ?
Dy1 O9 N4 C28 69.6(19) . . . . ?
C3 N1 C1 C2 -3.3(14) . . . . ?
Co1 N1 C1 C2 169.3(8) 1_465 . . . ?
N1 C1 C2 C5 0.5(15) . . . . ?
C1 N1 C3 C4 3.4(15) . . . . ?
Co1 N1 C3 C4 -169.5(9) 1_465 . . . ?
N1 C3 C4 C5 -0.7(18) . . . . ?
C3 C4 C5 C2 -2.3(16) . . . . ?
C3 C4 C5 C6 174.8(10) . . . . ?
C1 C2 C5 C4 2.4(15) . . . . ?
C1 C2 C5 C6 -174.7(9) . . . . ?
O2 N3 C6 N2 179.2(10) . . . . ?
C10 N3 C6 N2 -12.1(14) . . . . ?
O2 N3 C6 C5 -4.1(18) . . . . ?
C10 N3 C6 C5 164.6(12) . . . . ?
O1 N2 C6 N3 176.8(11) . . . . ?
C7 N2 C6 N3 -3.0(13) . . . . ?
O1 N2 C6 C5 -0.1(19) . . . . ?
C7 N2 C6 C5 -179.9(10) . . . . ?
C4 C5 C6 N3 159.2(11) . . . . ?
C2 C5 C6 N3 -23.9(16) . . . . ?
C4 C5 C6 N2 -24.6(17) . . . . ?
C2 C5 C6 N2 152.4(11) . . . . ?
O1 N2 C7 C8 -35.0(18) . . . . ?
C6 N2 C7 C8 144.8(12) . . . . ?
O1 N2 C7 C10 -164.0(12) . . . . ?
C6 N2 C7 C10 15.8(13) . . . . ?
O1 N2 C7 C9 82.7(14) . . . . ?
C6 N2 C7 C9 -97.5(12) . . . . ?
O2 N3 C10 C11 -38(2) . . . . ?
C6 N3 C10 C11 152.8(14) . . . . ?
O2 N3 C10 C7 -169.2(9) . . . . ?
C6 N3 C10 C7 21.3(14) . . . . ?
O2 N3 C10 C12 77.2(13) . . . . ?
C6 N3 C10 C12 -92.3(14) . . . . ?
C8 C7 C10 C11 87.8(18) . . . . ?
N2 C7 C10 C11 -147.7(13) . . . . ?
C9 C7 C10 C11 -39.0(17) . . . . ?
C8 C7 C10 N3 -144.9(12) . . . . ?
N2 C7 C10 N3 -20.4(12) . . . . ?
C9 C7 C10 N3 88.3(12) . . . . ?
C8 C7 C10 C12 -34.8(17) . . . . ?
N2 C7 C10 C12 89.7(12) . . . . ?
C9 C7 C10 C12 -161.6(12) . . . . ?
Dy1 O4 C14 C15 -16(2) . . . . ?
Dy1 O4 C14 C13 167.0(8) . . . . ?
F3B C13 C14 O4 -139.1(18) . . . . ?
F3A C13 C14 O4 167.7(18) . . . . ?
F2 C13 C14 O4 -38.9(18) . . . . ?
F1 C13 C14 O4 68.1(15) . . . . ?
F3B C13 C14 C15 44(2) . . . . ?
F3A C13 C14 C15 -10(2) . . . . ?
F2 C13 C14 C15 143.9(14) . . . . ?
F1 C13 C14 C15 -109.1(14) . . . . ?
O4 C14 C15 C16 0(2) . . . . ?
C13 C14 C15 C16 176.3(11) . . . . ?
Dy1 O3 C16 C15 13.2(19) . . . . ?
Dy1 O3 C16 C17 -164.5(6) . . . . ?
C14 C15 C16 O3 3(2) . . . . ?
C14 C15 C16 C17 -179.8(11) . . . . ?
O3 C16 C17 F5 85.1(13) . . . . ?
C15 C16 C17 F5 -92.8(14) . . . . ?
O3 C16 C17 F6 -154.7(11) . . . . ?
C15 C16 C17 F6 27.5(16) . . . . ?
O3 C16 C17 F4 -31.4(14) . . . . ?
C15 C16 C17 F4 150.8(12) . . . . ?
Dy1 O7 C19 C20 16(2) . . . . ?
Dy1 O7 C19 C18 -168.0(8) . . . . ?
F8B C18 C19 O7 -68.1(15) . . . . ?
F7 C18 C19 O7 -177.2(11) . . . . ?
F8A C18 C19 O7 -19.3(19) . . . . ?
F9 C18 C19 O7 72.7(14) . . . . ?
F8B C18 C19 C20 108.0(14) . . . . ?
F7 C18 C19 C20 -1.1(19) . . . . ?
F8A C18 C19 C20 156.9(15) . . . . ?
F9 C18 C19 C20 -111.2(14) . . . . ?
O7 C19 C20 C21 -1(2) . . . . ?
C18 C19 C20 C21 -176.4(13) . . . . ?
Dy1 O8 C21 C20 -8(2) . . . . ?
Dy1 O8 C21 C22 175.5(8) . . . . ?
C19 C20 C21 O8 -3(2) . . . . ?
C19 C20 C21 C22 173.0(13) . . . . ?
Dy1 O5 C24 C25 0(2) . . . . ?
Dy1 O5 C24 C23 -179.4(7) . . . . ?
F14 C23 C24 O5 -55.2(16) . . . . ?
F13 C23 C24 O5 179.3(12) . . . . ?
F15 C23 C24 O5 60.3(15) . . . . ?
F14 C23 C24 C25 125.4(14) . . . . ?
F13 C23 C24 C25 -0.1(19) . . . . ?
F15 C23 C24 C25 -119.1(14) . . . . ?
O5 C24 C25 C26 -2(2) . . . . ?
C23 C24 C25 C26 176.9(13) . . . . ?
Dy1 O6 C26 C25 3(2) . . . . ?
Dy1 O6 C26 C27 -178.7(9) . . . . ?
C24 C25 C26 O6 1(2) . . . . ?
C24 C25 C26 C27 -177.6(15) . . . . ?
O6 C26 C27 F18 -79.4(17) . . . . ?
C25 C26 C27 F18 99.3(19) . . . . ?
O6 C26 C27 F17 -178.5(16) . . . . ?
C25 C26 C27 F17 0(3) . . . . ?
O6 C26 C27 F16A 37(2) . . . . ?
C25 C26 C27 F16A -143.9(18) . . . . ?
O6 C26 C27 F18A -16(3) . . . . ?
C25 C26 C27 F18A 163(2) . . . . ?
O6 C26 C27 F16B 92.2(18) . . . . ?
C25 C26 C27 F16B -89(2) . . . . ?
O9 N4 C28 C30 64.7(11) . . . . ?
C34 N4 C28 C30 -102.3(10) . . . . ?
O9 N4 C28 C31 -172.6(8) . . . . ?
C34 N4 C28 C31 20.3(10) . . . . ?
O9 N4 C28 C29 -52.4(12) . . . . ?
C34 N4 C28 C29 140.6(9) . . . . ?
O10 N5 C31 C32 70.1(11) . . . . ?
C34 N5 C31 C32 -98.9(9) . . . . ?
O10 N5 C31 C28 -169.0(9) . . . . ?
C34 N5 C31 C28 21.9(10) . . . . ?
O10 N5 C31 C33 -49.6(12) . . . . ?
C34 N5 C31 C33 141.3(8) . . . . ?
N4 C28 C31 N5 -23.5(9) . . . . ?
C30 C28 C31 N5 91.5(10) . . . . ?
C29 C28 C31 N5 -140.0(8) . . . . ?
N4 C28 C31 C32 92.0(10) . . . . ?
C30 C28 C31 C32 -153.1(10) . . . . ?
C29 C28 C31 C32 -24.6(12) . . . . ?
N4 C28 C31 C33 -137.5(8) . . . . ?
C30 C28 C31 C33 -22.6(13) . . . . ?
C29 C28 C31 C33 105.9(10) . . . . ?
O9 N4 C34 N5 -173.7(8) . . . . ?
C28 N4 C34 N5 -7.1(11) . . . . ?
O9 N4 C34 C35 6.3(15) . . . . ?
C28 N4 C34 C35 173.0(9) . . . . ?
O10 N5 C34 N4 -179.2(9) . . . . ?
C31 N5 C34 N4 -10.2(11) . . . . ?
O10 N5 C34 C35 0.7(16) . . . . ?
C31 N5 C34 C35 169.7(9) . . . . ?
N4 C34 C35 C37 37.6(15) . . . . ?
N5 C34 C35 C37 -142.3(10) . . . . ?
N4 C34 C35 C36 -143.1(10) . . . . ?
N5 C34 C35 C36 36.9(15) . . . . ?
C37 C35 C36 C39 2.5(15) . . . . ?
C34 C35 C36 C39 -176.8(10) . . . . ?
C36 C35 C37 C38 -2.9(15) . . . . ?
C34 C35 C37 C38 176.4(10) . . . . ?
C39 N6 C38 C37 1.3(16) . . . . ?
Co1 N6 C38 C37 -166.0(8) . . . . ?
C35 C37 C38 N6 1.1(17) . . . . ?
C38 N6 C39 C36 -1.7(16) . . . . ?
Co1 N6 C39 C36 165.8(8) . . . . ?
C35 C36 C39 N6 -0.1(16) . . . . ?
Co1 O12 C41 C42 11.6(16) . . . . ?
Co1 O12 C41 C40 -174.7(9) . . . . ?
F26 C40 C41 O12 -54.8(15) . . . . ?
F27 C40 C41 O12 41(2) . . . . ?
F25A C40 C41 O12 156(2) . . . . ?
F25B C40 C41 O12 -161.5(19) . . . . ?
F27A C40 C41 O12 87.6(18) . . . . ?
F26 C40 C41 C42 119.7(13) . . . . ?
F27 C40 C41 C42 -144.8(15) . . . . ?
F25A C40 C41 C42 -30(3) . . . . ?
F25B C40 C41 C42 13(2) . . . . ?
F27A C40 C41 C42 -97.8(18) . . . . ?
O12 C41 C42 C43 -1.1(19) . . . . ?
C40 C41 C42 C43 -174.7(12) . . . . ?
Co1 O11 C43 C42 -19.7(15) . . . . ?
Co1 O11 C43 C44 165.2(6) . . . . ?
C41 C42 C43 O11 6.1(19) . . . . ?
C41 C42 C43 C44 -178.8(10) . . . . ?
O11 C43 C44 F30A 164.3(10) . . . . ?
C42 C43 C44 F30A -11.4(15) . . . . ?
O11 C43 C44 F29 -6.6(13) . . . . ?
C42 C43 C44 F29 177.7(10) . . . . ?
O11 C43 C44 F28 -95.8(11) . . . . ?
C42 C43 C44 F28 88.4(12) . . . . ?
O11 C43 C44 F30B 85.8(13) . . . . ?
C42 C43 C44 F30B -89.9(13) . . . . ?
Co1 O13 C46 C47 -3.8(19) . . . . ?
Co1 O13 C46 C45 178.8(8) . . . . ?
F22 C45 C46 O13 -56.3(15) . . . . ?
F24B C45 C46 O13 -163.9(15) . . . . ?
F23 C45 C46 O13 53.5(15) . . . . ?
F24A C45 C46 O13 143.7(14) . . . . ?
F22 C45 C46 C47 125.9(13) . . . . ?
F24B C45 C46 C47 18(2) . . . . ?
F23 C45 C46 C47 -124.2(13) . . . . ?
F24A C45 C46 C47 -34.0(18) . . . . ?
O13 C46 C47 C48 2(2) . . . . ?
C45 C46 C47 C48 179.5(13) . . . . ?
Co1 O14 C48 C47 -1.7(17) . . . . ?
Co1 O14 C48 C49 -179.2(10) . . . . ?
C46 C47 C48 O14 1(2) . . . . ?
C46 C47 C48 C49 178.3(14) . . . . ?
O14 C48 C49 F19 76.0(17) . . . . ?
C47 C48 C49 F19 -101.7(16) . . . . ?
O14 C48 C49 F21 -41.6(18) . . . . ?
C47 C48 C49 F21 140.7(14) . . . . ?
O14 C48 C49 F20B 175.4(16) . . . . ?
C47 C48 C49 F20B -2(2) . . . . ?
O14 C48 C49 F20A -136.7(15) . . . . ?
C47 C48 C49 F20A 46(2) . . . . ?
O8 C21 C22 F11 -52.8(17) . . . . ?
C20 C21 C22 F11 130.7(14) . . . . ?
O8 C21 C22 F10 -151.9(13) . . . . ?
C20 C21 C22 F10 31.5(18) . . . . ?
O8 C21 C22 F12 39.5(19) . . . . ?
C20 C21 C22 F12 -137.0(15) . . . . ?
O8 C21 C22 F12A 115.3(16) . . . . ?
C20 C21 C22 F12A -61(2) . . . . ?

_refine_diff_density_max         1.961
_refine_diff_density_min         -1.181
_refine_diff_density_rms         0.131



####################################################################### 
# 
# 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_complex1Y
_database_code_depnum_ccdc_archive 'CCDC 1496080'
_audit_update_record             
;
2017-03-07 deposited with the CCDC.
2017-03-07 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         'C52 H44 Co F30 N6 O14 Y'
_chemical_formula_sum            'C52 H44 Co F30 N6 O14 Y'
_chemical_formula_weight         1694.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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'
Co Co 0.3490 0.9720 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0170 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7960 3.5670 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

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

_cell_length_a                   13.704(3)
_cell_length_b                   15.792(3)
_cell_length_c                   17.496(3)
_cell_angle_alpha                89.55(3)
_cell_angle_beta                 89.03(3)
_cell_angle_gamma                64.43(3)
_cell_volume                     3415.0(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    5820
_cell_measurement_theta_min      2.3285
_cell_measurement_theta_max      27.9103

_exptl_crystal_description       Prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_F_000             1642
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    1.231
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.782
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26669
_diffrn_reflns_av_unetI/netI     0.1575
_diffrn_reflns_av_R_equivalents  0.1036
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.032
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_full        25.009
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             11949
_reflns_number_gt                7161
_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       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXL-2014/7
_computing_publication_material  SHELXL-2014/7
_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)+(0.1201P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11949
_refine_ls_number_parameters     937
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.1433
_refine_ls_R_factor_gt           0.0933
_refine_ls_wR_factor_ref         0.2543
_refine_ls_wR_factor_gt          0.2217
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.53388(6) -0.26994(5) 0.25953(4) 0.0243(2) Uani 1 1 d . . . . .
Co1 Co 0.00651(8) 0.21632(7) 0.25468(6) 0.0242(3) Uani 1 1 d . . . . .
F1 F 0.9268(4) -0.5208(4) 0.3960(4) 0.0614(16) Uani 1 1 d . . . . .
F2 F 0.7769(4) -0.5340(3) 0.4121(3) 0.0546(15) Uani 1 1 d . . . . .
F3 F 0.8006(4) -0.4247(4) 0.4706(3) 0.0554(15) Uani 1 1 d . . . . .
F4 F 0.9008(4) -0.3183(4) 0.1294(3) 0.0571(15) Uani 1 1 d . U . . .
F5 F 0.9607(5) -0.2902(4) 0.2353(4) 0.0764(18) Uani 1 1 d . U . . .
F6 F 0.8231(5) -0.1811(4) 0.1814(4) 0.0671(18) Uani 1 1 d . . . . .
F7 F 0.4981(5) -0.5673(3) 0.2108(3) 0.0657(17) Uani 1 1 d . . . . .
F8 F 0.4221(5) -0.5306(3) 0.3215(3) 0.0566(15) Uani 1 1 d . . . . .
F9 F 0.3251(5) -0.5138(4) 0.2213(4) 0.077(2) Uani 1 1 d . . . . .
F10 F 0.2090(7) -0.1529(6) 0.0849(5) 0.117(3) Uani 1 1 d D U . . .
F11 F 0.1170(6) -0.2085(5) 0.1462(4) 0.089(2) Uani 1 1 d D U . . .
F12 F 0.1445(7) -0.0955(6) 0.1916(5) 0.117(3) Uani 1 1 d D U . . .
F13 F 0.5322(4) 0.0870(3) 0.1924(3) 0.0467(13) Uani 1 1 d . . . . .
F14 F 0.5590(6) -0.0179(4) 0.1064(3) 0.078(2) Uani 1 1 d . . . . .
F15 F 0.3987(4) 0.0613(4) 0.1565(4) 0.0655(18) Uani 1 1 d . . . . .
F16 F 0.7437(6) -0.1793(5) 0.4408(4) 0.093(2) Uani 1 1 d . . . . .
F17 F 0.6636(6) -0.0299(4) 0.4365(4) 0.085(2) Uani 1 1 d . . . . .
F18 F 0.5901(6) -0.1074(5) 0.4921(4) 0.093(2) Uani 1 1 d . . . . .
F19 F 0.1859(4) 0.0662(4) 0.0275(3) 0.0557(15) Uani 1 1 d . . . . .
F20 F 0.0444(5) 0.0659(4) -0.0256(3) 0.0602(16) Uani 1 1 d . . . . .
F21 F 0.0635(4) 0.1940(4) -0.0172(3) 0.0532(14) Uani 1 1 d . . . . .
F22 F -0.2614(4) 0.1031(4) 0.1101(3) 0.0669(18) Uani 1 1 d . . . . .
F23 F -0.2362(4) 0.0738(4) 0.2308(3) 0.0610(16) Uani 1 1 d . . . . .
F24 F -0.3269(4) 0.2161(4) 0.1929(3) 0.0564(15) Uani 1 1 d . . . . .
F25 F 0.3019(4) 0.2895(5) 0.4012(3) 0.0684(18) Uani 1 1 d . . . . .
F26 F 0.3478(4) 0.2033(5) 0.3001(3) 0.0731(19) Uani 1 1 d . . . . .
F27 F 0.2555(5) 0.3524(5) 0.2916(3) 0.0738(19) Uani 1 1 d . . . . .
F28 F -0.1129(5) 0.2527(7) 0.5077(4) 0.113(2) Uani 1 1 d D U . . .
F29 F 0.0383(7) 0.1749(7) 0.5301(5) 0.067(4) Uani 0.679(16) 1 d . U P A 1
F30 F 0.0048(9) 0.3165(8) 0.5480(5) 0.038(2) Uani 0.5 1 d D U P A 1
O4 O 0.6723(4) -0.3880(3) 0.3256(3) 0.0282(12) Uani 1 1 d . . . . .
O3 O 0.6997(4) -0.2742(4) 0.2125(3) 0.0370(14) Uani 1 1 d . . . . .
O8 O 0.5810(4) -0.1904(3) 0.3565(3) 0.0301(13) Uani 1 1 d . . . . .
O7 O 0.4972(4) -0.1190(3) 0.2153(3) 0.0327(13) Uani 1 1 d . . . . .
O6 O 0.3624(4) -0.2111(3) 0.2046(3) 0.0285(12) Uani 1 1 d . . . . .
O5 O 0.4858(4) -0.3978(3) 0.2592(3) 0.0264(12) Uani 1 1 d . . . . .
O9 O 0.4149(4) -0.2456(3) 0.3604(3) 0.0288(12) Uani 1 1 d . . . . .
O10 O 0.1844(4) -0.0965(4) 0.5631(3) 0.0375(14) Uani 1 1 d . . . . .
O13 O 0.0675(4) 0.1663(3) 0.1470(3) 0.0277(12) Uani 1 1 d . . . . .
O14 O -0.1189(4) 0.1799(3) 0.2369(3) 0.0247(12) Uani 1 1 d . . . . .
O12 O -0.0460(4) 0.2585(3) 0.3673(3) 0.0263(12) Uani 1 1 d . . . . .
O11 O 0.1315(4) 0.2549(3) 0.2711(3) 0.0269(12) Uani 1 1 d . . . . .
O1 O -0.1435(4) 0.5685(4) -0.0326(3) 0.0427(15) Uani 1 1 d . . . . .
O2 O -0.4349(4) 0.6592(3) 0.1385(3) 0.0265(12) Uani 1 1 d . . . . .
N6 N 0.1003(5) 0.0811(4) 0.3063(3) 0.0250(14) Uani 1 1 d . . . . .
N4 N 0.3775(4) -0.2267(4) 0.4298(3) 0.0224(14) Uani 1 1 d . . . . .
N5 N 0.2649(5) -0.1575(4) 0.5246(4) 0.0260(14) Uani 1 1 d . . . . .
N1 N -0.0880(5) 0.3525(4) 0.2039(4) 0.0251(14) Uani 1 1 d . . . . .
N2 N -0.2371(5) 0.6139(4) -0.0010(4) 0.0261(15) Uani 1 1 d . . . . .
N3 N -0.3745(5) 0.6557(4) 0.0791(3) 0.0237(14) Uani 1 1 d . . . . .
C1 C 0.8174(6) -0.4712(6) 0.4045(5) 0.036(2) Uani 1 1 d . . . . .
C2 C 0.7701(6) -0.4045(5) 0.3381(5) 0.0293(18) Uani 1 1 d . . . . .
C3 C 0.8311(7) -0.3666(6) 0.3005(5) 0.039(2) Uani 1 1 d . . . . .
H3 H 0.9014 -0.3832 0.3166 0.047 Uiso 1 1 calc R U . . .
C4 C 0.7924(7) -0.3043(6) 0.2393(5) 0.034(2) Uani 1 1 d . . . . .
C5 C 0.8682(9) -0.2720(8) 0.1960(6) 0.059(2) Uani 1 1 d . U . . .
C6 C 0.6482(8) -0.1060(6) 0.4306(6) 0.043(2) Uani 1 1 d . . . . .
C7 C 0.5980(6) -0.1192(5) 0.3557(5) 0.033(2) Uani 1 1 d . . . . .
C8 C 0.5773(6) -0.0510(5) 0.3000(5) 0.0328(19) Uani 1 1 d . . . . .
H8 H 0.5959 -0.0016 0.3075 0.039 Uiso 1 1 calc R U . . .
C9 C 0.5277(6) -0.0577(5) 0.2321(5) 0.0304(19) Uani 1 1 d . . . . .
C10 C 0.5046(7) 0.0193(6) 0.1713(5) 0.038(2) Uani 1 1 d . . . . .
C11 C 0.4092(8) -0.5045(6) 0.2481(5) 0.044(2) Uani 1 1 d . . . . .
C12 C 0.4012(7) -0.4032(5) 0.2382(5) 0.0322(19) Uani 1 1 d . . . . .
C13 C 0.3065(7) -0.3347(5) 0.2075(5) 0.041(2) Uani 1 1 d . . . . .
H13 H 0.2494 -0.3495 0.1969 0.049 Uiso 1 1 calc R U . . .
C14 C 0.2963(7) -0.2456(6) 0.1926(5) 0.0332(18) Uani 1 1 d . U . . .
C15 C 0.1944(8) -0.1795(7) 0.1603(5) 0.0929(16) Uani 1 1 d D U . . .
C16 C 0.4151(6) -0.2979(5) 0.4920(4) 0.0233(17) Uani 1 1 d . . . . .
C17 C 0.3808(6) -0.3756(5) 0.4692(5) 0.0314(19) Uani 1 1 d . . . . .
H17A H 0.3039 -0.3484 0.4624 0.047 Uiso 1 1 calc R U . . .
H17B H 0.4004 -0.4222 0.5088 0.047 Uiso 1 1 calc R U . . .
H17C H 0.4167 -0.4043 0.4223 0.047 Uiso 1 1 calc R U . . .
C18 C 0.5389(6) -0.3404(5) 0.4969(4) 0.0272(18) Uani 1 1 d . . . . .
H18A H 0.5706 -0.3740 0.4506 0.041 Uiso 1 1 calc R U . . .
H18B H 0.5622 -0.3826 0.5396 0.041 Uiso 1 1 calc R U . . .
H18C H 0.5612 -0.2910 0.5035 0.041 Uiso 1 1 calc R U . . .
C19 C 0.3544(6) -0.2384(5) 0.5629(4) 0.0235(17) Uani 1 1 d . . . . .
C20 C 0.4198(6) -0.1952(6) 0.6076(5) 0.035(2) Uani 1 1 d . . . . .
H20A H 0.4463 -0.1626 0.5726 0.053 Uiso 1 1 calc R U . . .
H20B H 0.4797 -0.2444 0.6324 0.053 Uiso 1 1 calc R U . . .
H20C H 0.3735 -0.1521 0.6453 0.053 Uiso 1 1 calc R U . . .
C21 C 0.3088(6) -0.2873(5) 0.6191(4) 0.0280(18) Uani 1 1 d . . . . .
H21A H 0.2660 -0.2436 0.6577 0.042 Uiso 1 1 calc R U . . .
H21B H 0.3674 -0.3391 0.6427 0.042 Uiso 1 1 calc R U . . .
H21C H 0.2645 -0.3101 0.5922 0.042 Uiso 1 1 calc R U . . .
C22 C 0.2860(5) -0.1498(5) 0.4496(4) 0.0210(16) Uani 1 1 d . . . . .
C23 C 0.2223(6) -0.0718(5) 0.3983(4) 0.0244(17) Uani 1 1 d . . . . .
C24 C 0.2717(6) -0.0374(5) 0.3447(4) 0.0289(18) Uani 1 1 d . . . . .
H24 H 0.3466 -0.0654 0.3385 0.035 Uiso 1 1 calc R U . . .
C25 C 0.1081(6) -0.0300(5) 0.4043(4) 0.0266(17) Uani 1 1 d . . . . .
H25 H 0.0722 -0.0521 0.4388 0.032 Uiso 1 1 calc R U . . .
C26 C 0.2094(6) 0.0377(5) 0.3012(5) 0.0266(18) Uani 1 1 d . . . . .
H26 H 0.2438 0.0605 0.2659 0.032 Uiso 1 1 calc R U . . .
C27 C 0.0523(6) 0.0451(5) 0.3569(5) 0.0304(19) Uani 1 1 d . . . . .
H27 H -0.0229 0.0727 0.3598 0.036 Uiso 1 1 calc R U . . .
C28 C -0.0183(6) 0.2597(6) 0.4994(5) 0.0429(18) Uani 1 1 d D U . . .
C29 C 0.0164(6) 0.2621(5) 0.4173(5) 0.0284(18) Uani 1 1 d . . . . .
C30 C 0.1154(6) 0.2678(5) 0.4068(5) 0.0301(18) Uani 1 1 d . . . . .
H30 H 0.1508 0.2739 0.4498 0.036 Uiso 1 1 calc R U . . .
C31 C 0.1625(6) 0.2648(5) 0.3365(5) 0.0285(18) Uani 1 1 d . . . . .
C32 C 0.2662(8) 0.2794(7) 0.3321(5) 0.046(2) Uani 1 1 d . . . . .
C33 C -0.2407(7) 0.1354(6) 0.1758(5) 0.036(2) Uani 1 1 d . . . . .
C34 C -0.1370(6) 0.1503(5) 0.1739(5) 0.0295(19) Uani 1 1 d . . . . .
C35 C -0.0762(7) 0.1310(6) 0.1065(5) 0.035(2) Uani 1 1 d . . . . .
H35 H -0.1026 0.1127 0.0643 0.042 Uiso 1 1 calc R U . . .
C36 C 0.0223(6) 0.1374(5) 0.0981(5) 0.0286(18) Uani 1 1 d . . . . .
C37 C 0.0789(7) 0.1154(6) 0.0197(5) 0.039(2) Uani 1 1 d . . . . .
C38 C -0.1960(6) 0.3954(5) 0.2082(4) 0.0277(18) Uani 1 1 d . . . . .
H38 H -0.2310 0.3698 0.2404 0.033 Uiso 1 1 calc R U . . .
C39 C -0.0395(6) 0.3914(5) 0.1567(4) 0.0268(18) Uani 1 1 d . . . . .
H39 H 0.0356 0.3623 0.1532 0.032 Uiso 1 1 calc R U . . .
C40 C -0.0929(6) 0.4705(5) 0.1137(4) 0.0297(18) Uani 1 1 d . . . . .
H40 H -0.0554 0.4954 0.0832 0.036 Uiso 1 1 calc R U . . .
C41 C -0.2585(6) 0.4750(5) 0.1680(4) 0.0244(17) Uani 1 1 d . . . . .
H41 H -0.3333 0.5032 0.1742 0.029 Uiso 1 1 calc R U . . .
C42 C -0.2080(6) 0.5129(5) 0.1177(4) 0.0261(17) Uani 1 1 d . . . . .
C43 C -0.2725(6) 0.5934(5) 0.0676(4) 0.0242(17) Uani 1 1 d . . . . .
C44 C -0.4252(6) 0.7109(5) 0.0070(5) 0.033(2) Uani 1 1 d . . . . .
C45 C -0.4787(6) 0.6545(6) -0.0326(5) 0.038(2) Uani 1 1 d . . . . .
H45A H -0.4240 0.5938 -0.0470 0.057 Uiso 1 1 calc R U . . .
H45B H -0.5158 0.6876 -0.0773 0.057 Uiso 1 1 calc R U . . .
H45C H -0.5295 0.6471 0.0022 0.057 Uiso 1 1 calc R U . . .
C46 C -0.5085(7) 0.8085(6) 0.0266(5) 0.046(2) Uani 1 1 d . . . . .
H46A H -0.5690 0.8050 0.0524 0.069 Uiso 1 1 calc R U . . .
H46B H -0.5326 0.8445 -0.0195 0.069 Uiso 1 1 calc R U . . .
H46C H -0.4770 0.8382 0.0593 0.069 Uiso 1 1 calc R U . . .
C47 C -0.3205(6) 0.7044(5) -0.0340(4) 0.0279(18) Uani 1 1 d . . . . .
C48 C -0.2867(7) 0.7814(6) -0.0084(5) 0.040(2) Uani 1 1 d . . . . .
H48A H -0.2929 0.7874 0.0463 0.060 Uiso 1 1 calc R U . . .
H48B H -0.3331 0.8402 -0.0314 0.060 Uiso 1 1 calc R U . . .
H48C H -0.2131 0.7644 -0.0240 0.060 Uiso 1 1 calc R U . . .
C49 C -0.3193(7) 0.6991(6) -0.1200(5) 0.040(2) Uani 1 1 d . . . . .
H49A H -0.2537 0.6992 -0.1399 0.060 Uiso 1 1 calc R U . . .
H49B H -0.3803 0.7522 -0.1398 0.060 Uiso 1 1 calc R U . . .
H49C H -0.3232 0.6423 -0.1352 0.060 Uiso 1 1 calc R U . . .
F30A F -0.0859(12) 0.3513(8) 0.5254(7) 0.093(3) Uani 0.5 1 d D U P A 2
F29A F 0.0448(13) 0.2500(16) 0.5540(9) 0.049(6) Uani 0.321(16) 1 d . U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 O9 2.301(5) . ?
Y1 O4 2.323(5) . ?
Y1 O7 2.342(5) . ?
Y1 O6 2.342(5) . ?
Y1 O2 2.348(5) 1_645 ?
Y1 O8 2.376(5) . ?
Y1 O3 2.377(5) . ?
Y1 O5 2.380(5) . ?
Co1 O14 2.062(5) . ?
Co1 O13 2.067(5) . ?
Co1 O11 2.076(5) . ?
Co1 O12 2.099(5) . ?
Co1 N6 2.160(6) . ?
Co1 N1 2.166(6) . ?
F1 C1 1.365(9) . ?
F2 C1 1.334(9) . ?
F3 C1 1.337(10) . ?
F4 C5 1.344(11) . ?
F5 C5 1.370(12) . ?
F6 C5 1.319(11) . ?
F7 C11 1.354(10) . ?
F8 C11 1.337(10) . ?
F9 C11 1.317(10) . ?
F10 C15 1.4192(11) . ?
F11 C15 1.352(8) . ?
F12 C15 1.320(8) . ?
F13 C10 1.335(9) . ?
F14 C10 1.340(10) . ?
F15 C10 1.339(9) . ?
F16 C6 1.335(10) . ?
F17 C6 1.312(9) . ?
F18 C6 1.333(11) . ?
F19 C37 1.339(10) . ?
F20 C37 1.344(9) . ?
F21 C37 1.331(10) . ?
F22 C33 1.345(9) . ?
F23 C33 1.345(10) . ?
F24 C33 1.344(9) . ?
F25 C32 1.349(10) . ?
F26 C32 1.355(10) . ?
F27 C32 1.302(11) . ?
F28 C28 1.353(7) . ?
F28 F30A 1.778(9) . ?
F29 C28 1.338(11) . ?
F30 C28 1.377(8) . ?
O4 C2 1.273(9) . ?
O3 C4 1.247(10) . ?
O8 C7 1.243(9) . ?
O7 C9 1.248(9) . ?
O6 C14 1.263(9) . ?
O5 C12 1.259(9) . ?
O9 N4 1.296(7) . ?
O10 N5 1.290(7) . ?
O13 C36 1.261(9) . ?
O14 C34 1.271(9) . ?
O12 C29 1.252(9) . ?
O11 C31 1.261(9) . ?
O1 N2 1.286(7) . ?
O2 N3 1.304(7) . ?
O2 Y1 2.348(5) 1_465 ?
N6 C26 1.350(9) . ?
N6 C27 1.355(10) . ?
N4 C22 1.358(8) . ?
N4 C16 1.487(9) . ?
N5 C22 1.355(9) . ?
N5 C19 1.499(9) . ?
N1 C38 1.337(9) . ?
N1 C39 1.351(9) . ?
N2 C43 1.375(9) . ?
N2 C47 1.510(9) . ?
N3 C43 1.330(9) . ?
N3 C44 1.525(9) . ?
C1 C2 1.515(11) . ?
C2 C3 1.378(11) . ?
C3 C4 1.396(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.528(12) . ?
C6 C7 1.546(12) . ?
C7 C8 1.385(11) . ?
C8 C9 1.406(11) . ?
C8 H8 0.9300 . ?
C9 C10 1.539(11) . ?
C11 C12 1.565(11) . ?
C12 C13 1.394(11) . ?
C13 C14 1.377(11) . ?
C13 H13 0.9300 . ?
C14 C15 1.454(12) . ?
C16 C18 1.535(10) . ?
C16 C17 1.548(10) . ?
C16 C19 1.557(10) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C21 1.528(10) . ?
C19 C20 1.562(10) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.471(10) . ?
C23 C24 1.386(10) . ?
C23 C25 1.414(10) . ?
C24 C26 1.360(10) . ?
C24 H24 0.9300 . ?
C25 C27 1.380(10) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 F29A 1.263(18) . ?
C28 F30A 1.413(14) . ?
C28 C29 1.511(11) . ?
C29 C30 1.407(11) . ?
C30 C31 1.370(11) . ?
C30 H30 0.9300 . ?
C31 C32 1.534(12) . ?
C33 C34 1.537(11) . ?
C34 C35 1.389(11) . ?
C35 C36 1.402(11) . ?
C35 H35 0.9300 . ?
C36 C37 1.531(11) . ?
C38 C41 1.373(10) . ?
C38 H38 0.9300 . ?
C39 C40 1.370(10) . ?
C39 H39 0.9300 . ?
C40 C42 1.424(10) . ?
C40 H40 0.9300 . ?
C41 C42 1.393(10) . ?
C41 H41 0.9300 . ?
C42 C43 1.484(10) . ?
C44 C46 1.508(10) . ?
C44 C45 1.549(11) . ?
C44 C47 1.556(11) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 C49 1.508(11) . ?
C47 C48 1.548(11) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O9 Y1 O4 91.53(18) . . ?
O9 Y1 O7 104.55(19) . . ?
O4 Y1 O7 136.37(18) . . ?
O9 Y1 O6 74.78(18) . . ?
O4 Y1 O6 149.79(18) . . ?
O7 Y1 O6 73.75(18) . . ?
O9 Y1 O2 137.11(18) . 1_645 ?
O4 Y1 O2 98.94(17) . 1_645 ?
O7 Y1 O2 96.06(18) . 1_645 ?
O6 Y1 O2 75.60(17) . 1_645 ?
O9 Y1 O8 72.51(18) . . ?
O4 Y1 O8 75.25(17) . . ?
O7 Y1 O8 71.67(18) . . ?
O6 Y1 O8 123.51(17) . . ?
O2 Y1 O8 150.37(18) 1_645 . ?
O9 Y1 O3 148.6(2) . . ?
O4 Y1 O3 72.81(18) . . ?
O7 Y1 O3 72.76(19) . . ?
O6 Y1 O3 130.85(19) . . ?
O2 Y1 O3 73.35(19) 1_645 . ?
O8 Y1 O3 77.22(19) . . ?
O9 Y1 O5 73.54(18) . . ?
O4 Y1 O5 75.83(18) . . ?
O7 Y1 O5 147.45(19) . . ?
O6 Y1 O5 74.50(18) . . ?
O2 Y1 O5 69.09(17) 1_645 . ?
O8 Y1 O5 134.18(18) . . ?
O3 Y1 O5 125.66(18) . . ?
O14 Co1 O13 89.4(2) . . ?
O14 Co1 O11 179.0(2) . . ?
O13 Co1 O11 90.2(2) . . ?
O14 Co1 O12 91.85(19) . . ?
O13 Co1 O12 175.8(2) . . ?
O11 Co1 O12 88.6(2) . . ?
O14 Co1 N6 90.4(2) . . ?
O13 Co1 N6 92.0(2) . . ?
O11 Co1 N6 90.6(2) . . ?
O12 Co1 N6 84.1(2) . . ?
O14 Co1 N1 89.7(2) . . ?
O13 Co1 N1 88.5(2) . . ?
O11 Co1 N1 89.3(2) . . ?
O12 Co1 N1 95.4(2) . . ?
N6 Co1 N1 179.5(2) . . ?
C28 F28 F30A 51.5(6) . . ?
C2 O4 Y1 133.0(5) . . ?
C4 O3 Y1 133.4(5) . . ?
C7 O8 Y1 132.7(5) . . ?
C9 O7 Y1 135.4(5) . . ?
C14 O6 Y1 133.6(5) . . ?
C12 O5 Y1 131.4(5) . . ?
N4 O9 Y1 157.7(4) . . ?
C36 O13 Co1 125.7(5) . . ?
C34 O14 Co1 124.6(5) . . ?
C29 O12 Co1 122.2(5) . . ?
C31 O11 Co1 122.9(5) . . ?
N3 O2 Y1 135.3(4) . 1_465 ?
C26 N6 C27 116.8(6) . . ?
C26 N6 Co1 122.5(5) . . ?
C27 N6 Co1 119.6(5) . . ?
O9 N4 C22 123.8(6) . . ?
O9 N4 C16 122.2(5) . . ?
C22 N4 C16 112.4(6) . . ?
O10 N5 C22 125.0(6) . . ?
O10 N5 C19 121.7(6) . . ?
C22 N5 C19 112.8(6) . . ?
C38 N1 C39 116.6(6) . . ?
C38 N1 Co1 122.9(5) . . ?
C39 N1 Co1 119.9(5) . . ?
O1 N2 C43 126.7(6) . . ?
O1 N2 C47 122.1(6) . . ?
C43 N2 C47 111.0(6) . . ?
O2 N3 C43 125.9(6) . . ?
O2 N3 C44 120.3(6) . . ?
C43 N3 C44 112.4(6) . . ?
F2 C1 F3 107.7(7) . . ?
F2 C1 F1 106.7(6) . . ?
F3 C1 F1 106.4(7) . . ?
F2 C1 C2 113.1(7) . . ?
F3 C1 C2 111.3(6) . . ?
F1 C1 C2 111.2(7) . . ?
O4 C2 C3 127.3(7) . . ?
O4 C2 C1 112.6(7) . . ?
C3 C2 C1 120.0(7) . . ?
C2 C3 C4 123.0(8) . . ?
C2 C3 H3 118.5 . . ?
C4 C3 H3 118.5 . . ?
O3 C4 C3 125.7(8) . . ?
O3 C4 C5 114.4(8) . . ?
C3 C4 C5 119.9(8) . . ?
F6 C5 F4 108.3(8) . . ?
F6 C5 F5 106.5(8) . . ?
F4 C5 F5 105.8(9) . . ?
F6 C5 C4 113.0(9) . . ?
F4 C5 C4 110.4(8) . . ?
F5 C5 C4 112.5(8) . . ?
F17 C6 F18 106.2(8) . . ?
F17 C6 F16 107.2(8) . . ?
F18 C6 F16 103.9(8) . . ?
F17 C6 C7 117.1(7) . . ?
F18 C6 C7 112.1(7) . . ?
F16 C6 C7 109.4(7) . . ?
O8 C7 C8 130.4(8) . . ?
O8 C7 C6 112.9(7) . . ?
C8 C7 C6 116.7(7) . . ?
C7 C8 C9 118.9(7) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
O7 C9 C8 127.2(7) . . ?
O7 C9 C10 114.7(7) . . ?
C8 C9 C10 118.0(7) . . ?
F13 C10 F15 106.5(6) . . ?
F13 C10 F14 107.3(7) . . ?
F15 C10 F14 108.7(8) . . ?
F13 C10 C9 113.7(7) . . ?
F15 C10 C9 110.1(7) . . ?
F14 C10 C9 110.4(7) . . ?
F9 C11 F8 109.1(8) . . ?
F9 C11 F7 107.3(8) . . ?
F8 C11 F7 105.7(7) . . ?
F9 C11 C12 113.4(8) . . ?
F8 C11 C12 110.9(7) . . ?
F7 C11 C12 110.1(7) . . ?
O5 C12 C13 130.2(7) . . ?
O5 C12 C11 112.1(7) . . ?
C13 C12 C11 117.7(7) . . ?
C14 C13 C12 121.0(8) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
O6 C14 C13 129.2(8) . . ?
O6 C14 C15 114.1(8) . . ?
C13 C14 C15 116.7(8) . . ?
F12 C15 F11 106.3(9) . . ?
F12 C15 F10 99.5(8) . . ?
F11 C15 F10 98.5(7) . . ?
F12 C15 C14 118.5(8) . . ?
F11 C15 C14 119.1(8) . . ?
F10 C15 C14 111.5(8) . . ?
N4 C16 C18 109.9(6) . . ?
N4 C16 C17 106.1(6) . . ?
C18 C16 C17 109.2(6) . . ?
N4 C16 C19 101.7(5) . . ?
C18 C16 C19 114.2(6) . . ?
C17 C16 C19 115.1(6) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N5 C19 C21 110.8(6) . . ?
N5 C19 C16 100.5(6) . . ?
C21 C19 C16 115.2(6) . . ?
N5 C19 C20 105.9(6) . . ?
C21 C19 C20 109.4(6) . . ?
C16 C19 C20 114.4(6) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N5 C22 N4 107.9(6) . . ?
N5 C22 C23 126.5(6) . . ?
N4 C22 C23 125.6(7) . . ?
C24 C23 C25 119.0(7) . . ?
C24 C23 C22 121.5(6) . . ?
C25 C23 C22 119.4(7) . . ?
C26 C24 C23 119.2(7) . . ?
C26 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C27 C25 C23 117.2(7) . . ?
C27 C25 H25 121.4 . . ?
C23 C25 H25 121.4 . . ?
N6 C26 C24 123.7(7) . . ?
N6 C26 H26 118.1 . . ?
C24 C26 H26 118.1 . . ?
N6 C27 C25 123.9(7) . . ?
N6 C27 H27 118.0 . . ?
C25 C27 H27 118.0 . . ?
F29A C28 F28 123.3(11) . . ?
F29 C28 F28 92.5(7) . . ?
F29 C28 F30 101.7(9) . . ?
F28 C28 F30 119.6(8) . . ?
F29A C28 F30A 89.6(12) . . ?
F28 C28 F30A 80.0(7) . . ?
F29A C28 C29 121.5(10) . . ?
F29 C28 C29 110.8(7) . . ?
F28 C28 C29 114.3(7) . . ?
F30 C28 C29 114.3(7) . . ?
F30A C28 C29 110.4(8) . . ?
O12 C29 C30 128.1(7) . . ?
O12 C29 C28 116.2(7) . . ?
C30 C29 C28 115.7(7) . . ?
C31 C30 C29 123.5(8) . . ?
C31 C30 H30 118.2 . . ?
C29 C30 H30 118.2 . . ?
O11 C31 C30 129.7(7) . . ?
O11 C31 C32 111.7(7) . . ?
C30 C31 C32 118.6(7) . . ?
F27 C32 F25 106.9(8) . . ?
F27 C32 F26 107.5(8) . . ?
F25 C32 F26 105.6(8) . . ?
F27 C32 C31 113.1(8) . . ?
F25 C32 C31 113.2(7) . . ?
F26 C32 C31 110.1(7) . . ?
F24 C33 F22 107.6(7) . . ?
F24 C33 F23 106.3(7) . . ?
F22 C33 F23 106.8(7) . . ?
F24 C33 C34 110.4(7) . . ?
F22 C33 C34 114.4(7) . . ?
F23 C33 C34 110.9(7) . . ?
O14 C34 C35 128.3(7) . . ?
O14 C34 C33 113.1(7) . . ?
C35 C34 C33 118.5(7) . . ?
C34 C35 C36 124.3(8) . . ?
C34 C35 H35 117.8 . . ?
C36 C35 H35 117.8 . . ?
O13 C36 C35 127.1(7) . . ?
O13 C36 C37 114.5(7) . . ?
C35 C36 C37 118.2(7) . . ?
F21 C37 F19 106.9(7) . . ?
F21 C37 F20 107.5(8) . . ?
F19 C37 F20 107.7(7) . . ?
F21 C37 C36 110.8(7) . . ?
F19 C37 C36 110.5(7) . . ?
F20 C37 C36 113.3(7) . . ?
N1 C38 C41 124.0(7) . . ?
N1 C38 H38 118.0 . . ?
C41 C38 H38 118.0 . . ?
N1 C39 C40 124.9(7) . . ?
N1 C39 H39 117.6 . . ?
C40 C39 H39 117.6 . . ?
C39 C40 C42 117.2(7) . . ?
C39 C40 H40 121.4 . . ?
C42 C40 H40 121.4 . . ?
C38 C41 C42 119.0(7) . . ?
C38 C41 H41 120.5 . . ?
C42 C41 H41 120.5 . . ?
C41 C42 C40 118.2(7) . . ?
C41 C42 C43 120.9(7) . . ?
C40 C42 C43 120.9(7) . . ?
N3 C43 N2 108.2(6) . . ?
N3 C43 C42 126.7(7) . . ?
N2 C43 C42 125.1(6) . . ?
C46 C44 N3 110.9(7) . . ?
C46 C44 C45 110.7(7) . . ?
N3 C44 C45 105.4(6) . . ?
C46 C44 C47 115.9(7) . . ?
N3 C44 C47 98.8(6) . . ?
C45 C44 C47 114.2(7) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C49 C47 N2 110.4(6) . . ?
C49 C47 C48 110.2(7) . . ?
N2 C47 C48 105.4(6) . . ?
C49 C47 C44 115.8(7) . . ?
N2 C47 C44 100.9(6) . . ?
C48 C47 C44 113.2(6) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C28 F30A F28 48.5(4) . . ?

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
Y1 O9 N4 C22 115.4(11) . . . . ?
Y1 O9 N4 C16 -79.8(13) . . . . ?
Y1 O2 N3 C43 87.9(8) 1_465 . . . ?
Y1 O2 N3 C44 -106.7(7) 1_465 . . . ?
Y1 O4 C2 C3 -16.2(12) . . . . ?
Y1 O4 C2 C1 161.5(5) . . . . ?
F2 C1 C2 O4 31.8(9) . . . . ?
F3 C1 C2 O4 -89.6(8) . . . . ?
F1 C1 C2 O4 151.9(7) . . . . ?
F2 C1 C2 C3 -150.3(7) . . . . ?
F3 C1 C2 C3 88.2(9) . . . . ?
F1 C1 C2 C3 -30.3(11) . . . . ?
O4 C2 C3 C4 -2.1(14) . . . . ?
C1 C2 C3 C4 -179.6(8) . . . . ?
Y1 O3 C4 C3 16.7(13) . . . . ?
Y1 O3 C4 C5 -166.8(6) . . . . ?
C2 C3 C4 O3 1.7(14) . . . . ?
C2 C3 C4 C5 -174.6(8) . . . . ?
O3 C4 C5 F6 47.0(12) . . . . ?
C3 C4 C5 F6 -136.3(9) . . . . ?
O3 C4 C5 F4 -74.5(11) . . . . ?
C3 C4 C5 F4 102.2(10) . . . . ?
O3 C4 C5 F5 167.6(8) . . . . ?
C3 C4 C5 F5 -15.7(13) . . . . ?
Y1 O8 C7 C8 12.8(12) . . . . ?
Y1 O8 C7 C6 -168.7(5) . . . . ?
F17 C6 C7 O8 -176.5(8) . . . . ?
F18 C6 C7 O8 -53.4(10) . . . . ?
F16 C6 C7 O8 61.3(10) . . . . ?
F17 C6 C7 C8 2.2(12) . . . . ?
F18 C6 C7 C8 125.3(8) . . . . ?
F16 C6 C7 C8 -120.0(8) . . . . ?
O8 C7 C8 C9 1.0(13) . . . . ?
C6 C7 C8 C9 -177.5(7) . . . . ?
Y1 O7 C9 C8 -18.1(13) . . . . ?
Y1 O7 C9 C10 163.5(5) . . . . ?
C7 C8 C9 O7 1.2(13) . . . . ?
C7 C8 C9 C10 179.5(7) . . . . ?
O7 C9 C10 F13 176.3(7) . . . . ?
C8 C9 C10 F13 -2.2(11) . . . . ?
O7 C9 C10 F15 56.9(10) . . . . ?
C8 C9 C10 F15 -121.6(8) . . . . ?
O7 C9 C10 F14 -63.0(9) . . . . ?
C8 C9 C10 F14 118.4(8) . . . . ?
Y1 O5 C12 C13 0.3(13) . . . . ?
Y1 O5 C12 C11 179.0(5) . . . . ?
F9 C11 C12 O5 -175.3(8) . . . . ?
F8 C11 C12 O5 61.6(10) . . . . ?
F7 C11 C12 O5 -55.1(10) . . . . ?
F9 C11 C12 C13 3.7(12) . . . . ?
F8 C11 C12 C13 -119.5(9) . . . . ?
F7 C11 C12 C13 123.9(8) . . . . ?
O5 C12 C13 C14 2.9(15) . . . . ?
C11 C12 C13 C14 -175.8(8) . . . . ?
Y1 O6 C14 C13 -1.8(13) . . . . ?
Y1 O6 C14 C15 176.3(5) . . . . ?
C12 C13 C14 O6 -2.1(14) . . . . ?
C12 C13 C14 C15 179.8(8) . . . . ?
O6 C14 C15 F12 -47.1(11) . . . . ?
C13 C14 C15 F12 131.2(9) . . . . ?
O6 C14 C15 F11 -179.0(7) . . . . ?
C13 C14 C15 F11 -0.6(12) . . . . ?
O6 C14 C15 F10 67.4(10) . . . . ?
C13 C14 C15 F10 -114.3(9) . . . . ?
O9 N4 C16 C18 53.9(8) . . . . ?
C22 N4 C16 C18 -139.7(6) . . . . ?
O9 N4 C16 C17 -64.1(8) . . . . ?
C22 N4 C16 C17 102.3(7) . . . . ?
O9 N4 C16 C19 175.2(6) . . . . ?
C22 N4 C16 C19 -18.4(7) . . . . ?
O10 N5 C19 C21 47.5(9) . . . . ?
C22 N5 C19 C21 -140.7(6) . . . . ?
O10 N5 C19 C16 169.7(6) . . . . ?
C22 N5 C19 C16 -18.5(7) . . . . ?
O10 N5 C19 C20 -71.0(8) . . . . ?
C22 N5 C19 C20 100.7(7) . . . . ?
N4 C16 C19 N5 20.4(6) . . . . ?
C18 C16 C19 N5 138.7(6) . . . . ?
C17 C16 C19 N5 -93.9(7) . . . . ?
N4 C16 C19 C21 139.5(6) . . . . ?
C18 C16 C19 C21 -102.2(7) . . . . ?
C17 C16 C19 C21 25.2(9) . . . . ?
N4 C16 C19 C20 -92.5(7) . . . . ?
C18 C16 C19 C20 25.8(9) . . . . ?
C17 C16 C19 C20 153.3(7) . . . . ?
O10 N5 C22 N4 179.4(6) . . . . ?
C19 N5 C22 N4 7.9(8) . . . . ?
O10 N5 C22 C23 -0.1(12) . . . . ?
C19 N5 C22 C23 -171.5(7) . . . . ?
O9 N4 C22 N5 173.6(6) . . . . ?
C16 N4 C22 N5 7.4(8) . . . . ?
O9 N4 C22 C23 -6.9(11) . . . . ?
C16 N4 C22 C23 -173.1(6) . . . . ?
N5 C22 C23 C24 140.1(8) . . . . ?
N4 C22 C23 C24 -39.3(11) . . . . ?
N5 C22 C23 C25 -39.0(11) . . . . ?
N4 C22 C23 C25 141.6(7) . . . . ?
C25 C23 C24 C26 2.3(11) . . . . ?
C22 C23 C24 C26 -176.8(7) . . . . ?
C24 C23 C25 C27 -1.5(11) . . . . ?
C22 C23 C25 C27 177.6(7) . . . . ?
C27 N6 C26 C24 -1.4(11) . . . . ?
Co1 N6 C26 C24 166.7(6) . . . . ?
C23 C24 C26 N6 -0.8(12) . . . . ?
C26 N6 C27 C25 2.3(11) . . . . ?
Co1 N6 C27 C25 -166.1(6) . . . . ?
C23 C25 C27 N6 -0.9(12) . . . . ?
F30A F28 C28 F29A 82.8(15) . . . . ?
F30A F28 C28 C29 -108.0(10) . . . . ?
Co1 O12 C29 C30 20.5(10) . . . . ?
Co1 O12 C29 C28 -159.1(5) . . . . ?
F29A C28 C29 O12 170.1(14) . . . . ?
F29 C28 C29 O12 103.6(9) . . . . ?
F28 C28 C29 O12 0.7(11) . . . . ?
F30 C28 C29 O12 -142.3(9) . . . . ?
F30A C28 C29 O12 -87.2(10) . . . . ?
F29A C28 C29 C30 -9.6(16) . . . . ?
F29 C28 C29 C30 -76.2(9) . . . . ?
F28 C28 C29 C30 -179.0(7) . . . . ?
F30 C28 C29 C30 38.0(11) . . . . ?
F30A C28 C29 C30 93.0(9) . . . . ?
O12 C29 C30 C31 -3.9(13) . . . . ?
C28 C29 C30 C31 175.8(7) . . . . ?
Co1 O11 C31 C30 -11.1(11) . . . . ?
Co1 O11 C31 C32 171.7(5) . . . . ?
C29 C30 C31 O11 -1.7(14) . . . . ?
C29 C30 C31 C32 175.3(7) . . . . ?
O11 C31 C32 F27 58.7(10) . . . . ?
C30 C31 C32 F27 -118.8(8) . . . . ?
O11 C31 C32 F25 -179.5(7) . . . . ?
C30 C31 C32 F25 2.9(12) . . . . ?
O11 C31 C32 F26 -61.6(9) . . . . ?
C30 C31 C32 F26 120.9(8) . . . . ?
Co1 O14 C34 C35 4.0(12) . . . . ?
Co1 O14 C34 C33 -175.9(5) . . . . ?
F24 C33 C34 O14 59.1(9) . . . . ?
F22 C33 C34 O14 -179.3(7) . . . . ?
F23 C33 C34 O14 -58.4(9) . . . . ?
F24 C33 C34 C35 -120.7(8) . . . . ?
F22 C33 C34 C35 0.8(11) . . . . ?
F23 C33 C34 C35 121.7(8) . . . . ?
O14 C34 C35 C36 3.2(14) . . . . ?
C33 C34 C35 C36 -176.9(7) . . . . ?
Co1 O13 C36 C35 -1.5(11) . . . . ?
Co1 O13 C36 C37 173.1(5) . . . . ?
C34 C35 C36 O13 -4.7(14) . . . . ?
C34 C35 C36 C37 -179.0(8) . . . . ?
O13 C36 C37 F21 -73.0(9) . . . . ?
C35 C36 C37 F21 102.1(8) . . . . ?
O13 C36 C37 F19 45.2(9) . . . . ?
C35 C36 C37 F19 -139.7(7) . . . . ?
O13 C36 C37 F20 166.2(7) . . . . ?
C35 C36 C37 F20 -18.8(11) . . . . ?
C39 N1 C38 C41 0.1(11) . . . . ?
Co1 N1 C38 C41 -170.6(6) . . . . ?
C38 N1 C39 C40 0.0(11) . . . . ?
Co1 N1 C39 C40 170.9(6) . . . . ?
N1 C39 C40 C42 -1.9(12) . . . . ?
N1 C38 C41 C42 1.9(12) . . . . ?
C38 C41 C42 C40 -3.8(11) . . . . ?
C38 C41 C42 C43 174.2(7) . . . . ?
C39 C40 C42 C41 3.8(11) . . . . ?
C39 C40 C42 C43 -174.2(7) . . . . ?
O2 N3 C43 N2 -179.5(6) . . . . ?
C44 N3 C43 N2 14.2(8) . . . . ?
O2 N3 C43 C42 2.8(12) . . . . ?
C44 N3 C43 C42 -163.6(7) . . . . ?
O1 N2 C43 N3 -178.7(7) . . . . ?
C47 N2 C43 N3 6.2(8) . . . . ?
O1 N2 C43 C42 -0.9(12) . . . . ?
C47 N2 C43 C42 -176.0(7) . . . . ?
C41 C42 C43 N3 22.9(12) . . . . ?
C40 C42 C43 N3 -159.2(7) . . . . ?
C41 C42 C43 N2 -154.5(7) . . . . ?
C40 C42 C43 N2 23.5(11) . . . . ?
O2 N3 C44 C46 43.6(9) . . . . ?
C43 N3 C44 C46 -149.2(7) . . . . ?
O2 N3 C44 C45 -76.2(8) . . . . ?
C43 N3 C44 C45 91.0(7) . . . . ?
O2 N3 C44 C47 165.7(6) . . . . ?
C43 N3 C44 C47 -27.1(8) . . . . ?
O1 N2 C47 C49 39.0(10) . . . . ?
C43 N2 C47 C49 -145.6(7) . . . . ?
O1 N2 C47 C48 -79.9(8) . . . . ?
C43 N2 C47 C48 95.4(7) . . . . ?
O1 N2 C47 C44 162.1(7) . . . . ?
C43 N2 C47 C44 -22.6(8) . . . . ?
C46 C44 C47 C49 -95.3(9) . . . . ?
N3 C44 C47 C49 146.3(7) . . . . ?
C45 C44 C47 C49 35.0(9) . . . . ?
C46 C44 C47 N2 145.5(7) . . . . ?
N3 C44 C47 N2 27.1(7) . . . . ?
C45 C44 C47 N2 -84.2(7) . . . . ?
C46 C44 C47 C48 33.3(10) . . . . ?
N3 C44 C47 C48 -85.0(7) . . . . ?
C45 C44 C47 C48 163.7(7) . . . . ?
F29A C28 F30A F28 -124.0(11) . . . . ?
C29 C28 F30A F28 112.3(8) . . . . ?

_refine_diff_density_max         1.521
_refine_diff_density_min         -0.947
_refine_diff_density_rms         0.128



####################################################################### 
# 
# 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_complex2Gd
_database_code_depnum_ccdc_archive 'CCDC 1496081'
_audit_update_record             
;
2016-09-20 deposited with the CCDC.
2017-03-07 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 H37 Co F30 Gd N6 O14'
_chemical_formula_sum            'C49 H37 Co F30 Gd N6 O14'
_chemical_formula_weight         1763.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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'
Co Co 0.3490 0.9720 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0170 0.0100 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

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

_cell_length_a                   13.649(3)
_cell_length_b                   15.974(3)
_cell_length_c                   17.707(3)
_cell_angle_alpha                88.65(3)
_cell_angle_beta                 88.66(3)
_cell_angle_gamma                64.82(3)
_cell_volume                     3492.6(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    6146
_cell_measurement_theta_min      1.6488
_cell_measurement_theta_max      26.0196

_exptl_crystal_description       Prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_F_000             1692
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    1.318
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6695
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28438
_diffrn_reflns_av_unetI/netI     0.0845
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.649
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_full        25.009
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             12194
_reflns_number_gt                8414
_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       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXL-2014/7
_computing_publication_material  SHELXL-2014/7
_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)+(0.0767P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12194
_refine_ls_number_parameters     1018
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_gt           0.0693
_refine_ls_wR_factor_ref         0.1707
_refine_ls_wR_factor_gt          0.1510
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.006

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 0.46125(3) 0.76952(2) 0.23984(2) 0.05597(15) Uani 1 1 d . . . . .
Co1 Co 0.99291(7) 0.28313(6) 0.24205(5) 0.0497(2) Uani 1 1 d . . . . .
F1 F 0.5677(8) 1.0276(5) 0.1716(5) 0.168(3) Uani 1 1 d . . . . .
F2 F 0.5056(9) 1.0622(5) 0.2776(6) 0.198(4) Uani 1 1 d . . . . .
F3 F 0.6731(8) 1.0094(5) 0.2601(6) 0.200(4) Uani 1 1 d . . . . .
F4 F 0.8773(7) 0.7076(7) 0.3447(9) 0.251(7) Uani 1 1 d . . . . .
F5 F 0.7934(9) 0.6645(12) 0.4071(7) 0.285(8) Uani 1 1 d . U . . .
F6B F 0.878(2) 0.644(3) 0.267(2) 0.141(11) Uani 0.27(2) 1 d . U P A 2
F7 F 0.0726(5) 1.0184(5) 0.1030(4) 0.192(4) Uani 1 1 d . . . . .
F8 F 0.2138(7) 1.0320(5) 0.0880(5) 0.181(4) Uani 1 1 d . . . . .
F9 F 0.1948(6) 0.9319(5) 0.0332(4) 0.169(3) Uani 1 1 d . . . . .
F10 F 0.0944(7) 0.8167(7) 0.3674(6) 0.204(5) Uani 1 1 d . . . . .
F11B F 0.0316(8) 0.7994(11) 0.2701(6) 0.283(7) Uani 1 1 d . . . B 2
F12 F 0.1653(8) 0.6905(7) 0.3207(7) 0.221(5) Uani 1 1 d . . . . .
F13B F 0.241(3) 0.599(4) 0.106(2) 0.12(2) Uani 0.20(4) 1 d . U P C 2
F14 F 0.2703(11) 0.6735(6) 0.0546(7) 0.248(6) Uani 1 1 d . . . . .
F15 F 0.4054(15) 0.5872(18) 0.0234(9) 0.359(12) Uani 1 1 d . U . . .
F17 F 0.4741(6) 0.4141(4) 0.3144(5) 0.162(3) Uani 1 1 d . U . D 1
F18 F 0.6021(9) 0.4404(11) 0.3415(12) 0.197(11) Uani 0.82(3) 1 d . U P D 1
F19B F 0.779(5) 0.107(4) 0.124(3) 0.061(18) Uani 0.070(12) 1 d . U P E 2
F20B F 0.6663(18) 0.266(3) 0.2103(11) 0.163(15) Uani 0.63(6) 1 d . . P E 2
F21B F 0.7200(15) 0.1769(19) 0.1067(8) 0.111(6) Uani 0.60(4) 1 d . U P E 2
F22 F 0.9823(9) 0.2066(10) -0.0468(4) 0.200(5) Uani 1 1 d . . . . .
F23 F 0.9683(18) 0.3232(8) -0.0285(6) 0.140(7) Uani 0.66(3) 1 d . . P F 1
F24 F 1.1170(13) 0.234(2) -0.0075(9) 0.071(7) Uani 0.37(3) 1 d . U P F 1
F25 F 1.2335(7) 0.4228(7) 0.2636(5) 0.180(4) Uani 1 1 d . . . . .
F26 F 1.3182(6) 0.2939(7) 0.3077(5) 0.188(4) Uani 1 1 d . . . . .
F27B F 1.2607(10) 0.3840(14) 0.3892(7) 0.117(6) Uani 0.63(3) 1 d . U P G 2
F28B F 0.9338(17) 0.4484(16) 0.5077(9) 0.199(11) Uani 0.86(3) 1 d . . P H 2
F29 F 0.8011(6) 0.4331(6) 0.4574(5) 0.174(4) Uani 1 1 d . . . . .
F30 F 0.9236(8) 0.3229(7) 0.5092(4) 0.181(4) Uani 1 1 d . . . . .
O1 O 0.1434(5) 0.9450(4) 0.5317(3) 0.115(3) Uani 1 1 d . . . . .
O2 O 0.4271(4) 0.8433(3) 0.3584(3) 0.0780(16) Uani 1 1 d . . . . .
O3 O 0.3209(4) 0.8858(3) 0.1732(3) 0.0645(13) Uani 1 1 d . . . . .
O4 O 0.2930(5) 0.7763(4) 0.2883(3) 0.0924(19) Uani 1 1 d . . . . .
O5 O 0.5121(4) 0.8940(3) 0.2346(3) 0.0668(13) Uani 1 1 d . . . . .
O6 O 0.6356(4) 0.7128(3) 0.2936(3) 0.0646(14) Uani 1 1 d . . . . .
O7 O 0.5001(4) 0.6192(4) 0.2871(3) 0.0800(17) Uani 1 1 d . . . . .
O8 O 0.4119(4) 0.6884(4) 0.1481(3) 0.0821(16) Uani 1 1 d . . . . .
O9 O 0.5824(4) 0.7394(3) 0.1391(3) 0.0708(15) Uani 1 1 d . . . . .
O10 O 0.8165(4) 0.5978(4) -0.0579(3) 0.0833(17) Uani 1 1 d . . . . .
O11 O 1.0438(3) 0.2439(3) 0.1315(3) 0.0550(11) Uani 1 1 d . . . . .
O12 O 0.8690(4) 0.2450(3) 0.2262(3) 0.0591(12) Uani 1 1 d . . . . .
O13 O 1.1168(3) 0.3192(3) 0.2622(3) 0.0564(12) Uani 1 1 d . . . . .
O14 O 0.9295(4) 0.3308(3) 0.3476(3) 0.0602(12) Uani 1 1 d . . . . .
N1 N 0.0866(4) 1.1507(4) 0.2917(3) 0.0525(14) Uani 1 1 d . . . . .
N2 N 0.2336(5) 0.8979(4) 0.5001(3) 0.0737(19) Uani 1 1 d . . . . .
N3 N 0.3674(5) 0.8509(4) 0.4183(3) 0.074(2) Uani 1 1 d . . . . .
N4 N 0.6220(4) 0.7216(4) 0.0716(3) 0.0528(14) Uani 1 1 d . . . . .
N5 N 0.7367(4) 0.6572(4) -0.0213(3) 0.0575(15) Uani 1 1 d . . . . .
N6 N 0.8997(4) 0.4184(3) 0.1915(3) 0.0563(15) Uani 1 1 d . . . . .
C1 C 0.0391(6) 1.1117(5) 0.3399(4) 0.067(2) Uani 1 1 d . . . . .
H1 H -0.0361 1.1392 0.3431 0.080 Uiso 1 1 calc R U . . .
C2 C 0.1948(5) 1.1059(4) 0.2880(4) 0.0599(19) Uani 1 1 d . . . . .
H2 H 0.2310 1.1293 0.2547 0.072 Uiso 1 1 calc R U . . .
C3 C 0.0931(6) 1.0342(5) 0.3848(4) 0.070(2) Uani 1 1 d . . . . .
H3 H 0.0553 1.0108 0.4168 0.084 Uiso 1 1 calc R U . . .
C4 C 0.2569(5) 1.0275(5) 0.3296(4) 0.0608(19) Uani 1 1 d . . . . .
H4 H 0.3317 0.9993 0.3232 0.073 Uiso 1 1 calc R U . . .
C5 C 0.2065(5) 0.9919(5) 0.3808(4) 0.0572(18) Uani 1 1 d . . . . .
C6 C 0.2673(6) 0.9145(5) 0.4304(4) 0.062(2) Uani 1 1 d . . . . .
C7 C 0.3172(7) 0.8107(6) 0.5354(5) 0.080(3) Uani 1 1 d . . . . .
C8 C 0.2826(12) 0.7338(8) 0.5140(10) 0.210(9) Uani 1 1 d . . . . .
H8A H 0.3051 0.6864 0.5526 0.315 Uiso 1 1 calc R U . . .
H8B H 0.3160 0.7075 0.4667 0.315 Uiso 1 1 calc R U . . .
H8C H 0.2053 0.7597 0.5095 0.315 Uiso 1 1 calc R U . . .
C10 C 0.4195(8) 0.7951(7) 0.4892(5) 0.103(3) Uani 1 1 d . U . . .
C11 C 0.4830(10) 0.8480(10) 0.5252(7) 0.167(6) Uani 1 1 d . U . . .
H11A H 0.4338 0.8980 0.5554 0.251 Uiso 1 1 calc R U . . .
H11B H 0.5133 0.8721 0.4855 0.251 Uiso 1 1 calc R U . . .
H11C H 0.5400 0.8057 0.5563 0.251 Uiso 1 1 calc R U . . .
C12 C 0.5022(8) 0.7046(7) 0.4737(6) 0.130(5) Uani 1 1 d . . . . .
H12A H 0.5300 0.6724 0.5204 0.195 Uiso 1 1 calc R U . . .
H12B H 0.5598 0.7100 0.4449 0.195 Uiso 1 1 calc R U . . .
H12C H 0.4723 0.6708 0.4453 0.195 Uiso 1 1 calc R U . . .
C13 C 0.1210(11) 0.7712(15) 0.2972(12) 0.169(8) Uani 1 1 d . . . . .
C14 C 0.2017(8) 0.8064(7) 0.2594(6) 0.091(3) Uani 1 1 d . . . . .
C15 C 0.1616(6) 0.8674(7) 0.1996(5) 0.090(3) Uani 1 1 d . . . . .
H15 H 0.0906 0.8847 0.1848 0.108 Uiso 1 1 calc R U . . .
C16 C 0.2238(6) 0.9034(5) 0.1612(5) 0.069(2) Uani 1 1 d . . . . .
C17 C 0.1733(7) 0.9715(7) 0.0976(6) 0.086(3) Uani 1 1 d . . . . .
C18 C 0.8102(11) 0.6773(11) 0.3372(10) 0.127(4) Uani 1 1 d . U . . .
C19 C 0.7009(7) 0.7476(7) 0.3041(6) 0.092(3) Uani 1 1 d . . . . .
C20 C 0.6884(8) 0.8366(7) 0.2849(6) 0.106(3) Uani 1 1 d . . . . .
H20 H 0.7452 0.8524 0.2936 0.128 Uiso 1 1 calc R U . . .
C21 C 0.5947(8) 0.9023(6) 0.2532(5) 0.082(2) Uani 1 1 d . . . . .
C22 C 0.5895(12) 0.9998(8) 0.2404(8) 0.114(4) Uani 1 1 d . . . . .
C23 C 0.5011(10) 0.4823(9) 0.3312(10) 0.135(4) Uani 1 1 d . U . . .
C24 C 0.4716(6) 0.5577(6) 0.2709(6) 0.080(3) Uani 1 1 d . . . . .
C25 C 0.4206(7) 0.5509(6) 0.2082(6) 0.099(3) Uani 1 1 d . . . . .
H25 H 0.4010 0.5021 0.2043 0.118 Uiso 1 1 calc R U . . .
C26 C 0.3970(7) 0.6164(6) 0.1493(6) 0.086(3) Uani 1 1 d . . . . .
C27 C 0.3397(17) 0.6050(8) 0.0814(10) 0.147(6) Uani 1 1 d . U . . .
C28 C 0.5837(5) 0.7935(5) 0.0084(4) 0.0573(19) Uani 1 1 d . . . . .
C29 C 0.4599(5) 0.8342(6) 0.0050(5) 0.084(3) Uani 1 1 d . . . . .
H29A H 0.4374 0.7849 0.0039 0.126 Uiso 1 1 calc R U . . .
H29B H 0.4358 0.8719 -0.0398 0.126 Uiso 1 1 calc R U . . .
H29C H 0.4289 0.8713 0.0487 0.126 Uiso 1 1 calc R U . . .
C30 C 0.6192(7) 0.8692(5) 0.0306(5) 0.082(3) Uani 1 1 d . . . . .
H30A H 0.5861 0.8949 0.0781 0.124 Uiso 1 1 calc R U . . .
H30B H 0.5971 0.9171 -0.0075 0.124 Uiso 1 1 calc R U . . .
H30C H 0.6965 0.8426 0.0350 0.124 Uiso 1 1 calc R U . . .
C31 C 0.6455(5) 0.7360(4) -0.0596(4) 0.0542(17) Uani 1 1 d . . . . .
C32 C 0.5835(7) 0.6928(6) -0.1030(5) 0.088(3) Uani 1 1 d . . . . .
H32A H 0.6310 0.6505 -0.1394 0.132 Uiso 1 1 calc R U . . .
H32B H 0.5239 0.7407 -0.1285 0.132 Uiso 1 1 calc R U . . .
H32C H 0.5565 0.6602 -0.0683 0.132 Uiso 1 1 calc R U . . .
C33 C 0.6937(6) 0.7850(5) -0.1141(4) 0.073(2) Uani 1 1 d . . . . .
H33A H 0.7380 0.8066 -0.0865 0.110 Uiso 1 1 calc R U . . .
H33B H 0.6362 0.8366 -0.1379 0.110 Uiso 1 1 calc R U . . .
H33C H 0.7370 0.7425 -0.1520 0.110 Uiso 1 1 calc R U . . .
C34 C 0.7135(5) 0.6478(4) 0.0524(4) 0.0556(18) Uani 1 1 d . . . . .
C35 C 0.7764(5) 0.5711(4) 0.1020(4) 0.0561(18) Uani 1 1 d . . . . .
C36 C 0.8886(5) 0.5289(4) 0.0965(4) 0.063(2) Uani 1 1 d . . . . .
H36 H 0.9244 0.5510 0.0618 0.075 Uiso 1 1 calc R U . . .
C37 C 0.7290(5) 0.5359(4) 0.1553(4) 0.0583(19) Uani 1 1 d . . . . .
H37 H 0.6542 0.5634 0.1622 0.070 Uiso 1 1 calc R U . . .
C38 C 0.7917(5) 0.4602(5) 0.1985(4) 0.063(2) Uani 1 1 d . . . . .
H38 H 0.7578 0.4371 0.2339 0.076 Uiso 1 1 calc R U . . .
C39 C 0.9460(5) 0.4551(5) 0.1418(4) 0.064(2) Uani 1 1 d . . . . .
H39 H 1.0211 0.4288 0.1380 0.076 Uiso 1 1 calc R U . . .
C40 C 1.0227(8) 0.2399(8) 0.0009(5) 0.076(2) Uani 1 1 d . . . . .
C41 C 0.9824(6) 0.2382(5) 0.0821(4) 0.0609(19) Uani 1 1 d . . . . .
C42 C 0.8862(6) 0.2306(6) 0.0922(4) 0.072(2) Uani 1 1 d . . . . .
H42 H 0.8514 0.2230 0.0500 0.087 Uiso 1 1 calc R U . . .
C43 C 0.8392(6) 0.2337(5) 0.1631(5) 0.069(2) Uani 1 1 d . . . . .
C44 C 0.7335(14) 0.2220(16) 0.1679(7) 0.146(6) Uani 1 1 d . U . . .
C45 C 1.2317(10) 0.3708(11) 0.3207(7) 0.112(4) Uani 1 1 d . . . . .
C46 C 1.1293(6) 0.3544(5) 0.3210(5) 0.070(2) Uani 1 1 d . . . . .
C47 C 1.0624(7) 0.3787(6) 0.3836(5) 0.087(3) Uani 1 1 d . . . . .
H47 H 1.0817 0.4055 0.4233 0.104 Uiso 1 1 calc R U . . .
C48 C 0.9699(6) 0.3664(5) 0.3922(5) 0.069(2) Uani 1 1 d . . . . .
C49 C 0.9034(12) 0.3982(10) 0.4663(7) 0.116(4) Uani 1 1 d . . . . .
F16 F 0.4420(11) 0.5114(7) 0.3905(6) 0.234(5) Uani 1 1 d . U . D 2
F18A F 0.550(7) 0.491(4) 0.397(3) 0.213(13) Uani 0.18(3) 1 d . U P D 2
F6A F 0.8392(10) 0.5953(8) 0.3196(10) 0.182(10) Uani 0.73(2) 1 d . U P A 1
F13A F 0.329(2) 0.5320(13) 0.0743(11) 0.235(16) Uani 0.80(4) 1 d . U P C 1
F21A F 0.6837(18) 0.239(3) 0.1018(11) 0.110(9) Uani 0.40(4) 1 d . U P E 1
F23A F 1.065(3) 0.2960(17) -0.0114(11) 0.100(14) Uani 0.34(3) 1 d . . P F 2
F27A F 1.2154(18) 0.4491(19) 0.3622(13) 0.104(8) Uani 0.37(3) 1 d . U P G 1
F28A F 0.863(5) 0.489(3) 0.472(3) 0.10(2) Uani 0.14(3) 1 d . U P H 1
C9 C 0.3195(10) 0.8191(10) 0.6162(5) 0.193(8) Uani 1 1 d . . . . .
H9A H 0.3103 0.8804 0.6280 0.289 Uiso 1 1 calc R U . . .
H9B H 0.3878 0.7748 0.6349 0.289 Uiso 1 1 calc R U . . .
H9C H 0.2620 0.8078 0.6394 0.289 Uiso 1 1 calc R U . . .
F19A F 0.7490(14) 0.1493(13) 0.2116(6) 0.242(8) Uani 0.930(12) 1 d . U P E 1
F24A F 1.1130(12) 0.1662(18) -0.0130(7) 0.152(10) Uani 0.63(3) 1 d . . P F 2
F20A F 0.6469(16) 0.319(2) 0.160(6) 0.22(3) Uani 0.37(6) 1 d . . P E 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
Gd1 O9 2.318(5) . ?
Gd1 O3 2.343(4) . ?
Gd1 O7 2.364(5) . ?
Gd1 O5 2.368(5) . ?
Gd1 O6 2.371(5) . ?
Gd1 O2 2.371(5) . ?
Gd1 O8 2.381(6) . ?
Gd1 O4 2.393(6) . ?
Co1 O13 2.046(5) . ?
Co1 O12 2.054(5) . ?
Co1 O14 2.062(5) . ?
Co1 O11 2.081(5) . ?
Co1 N1 2.132(5) 1_645 ?
Co1 N6 2.171(5) . ?
F1 C22 1.284(13) . ?
F2 C22 1.328(13) . ?
F3 C22 1.270(13) . ?
F4 C18 1.215(15) . ?
F4 F6B 1.72(3) . ?
F5 C18 1.281(18) . ?
F6B C18 1.49(3) . ?
F7 C17 1.258(9) . ?
F8 C17 1.308(12) . ?
F9 C17 1.284(11) . ?
F10 C13 1.42(2) . ?
F11B C13 1.212(16) . ?
F12 C13 1.235(16) . ?
F13B C27 1.45(4) . ?
F13B F14 1.66(4) . ?
F14 C27 1.197(13) . ?
F15 C27 1.30(2) . ?
F17 C23 1.331(15) . ?
F18 C23 1.266(14) . ?
F19B F21B 1.10(6) . ?
F20B C44 1.16(3) . ?
F21B C44 1.374(17) . ?
F22 C40 1.262(11) . ?
F22 F24A 1.734(17) . ?
F23 C40 1.318(14) . ?
F24 C40 1.256(16) . ?
F25 C45 1.299(14) . ?
F26 C45 1.313(14) . ?
F27B C45 1.333(14) . ?
F28B C49 1.295(13) . ?
F29 C49 1.276(15) . ?
F29 F28A 1.50(8) . ?
F30 C49 1.336(14) . ?
O1 N2 1.263(7) . ?
O2 N3 1.298(7) . ?
O3 C16 1.255(8) . ?
O4 C14 1.247(10) . ?
O5 C21 1.241(10) . ?
O6 C19 1.254(10) . ?
O7 C24 1.242(10) . ?
O8 C26 1.250(10) . ?
O9 N4 1.287(7) . ?
O10 N5 1.273(6) . ?
O11 C41 1.257(8) . ?
O12 C43 1.242(9) . ?
O13 C46 1.244(9) . ?
O14 C48 1.250(9) . ?
N1 C2 1.340(8) . ?
N1 C1 1.354(8) . ?
N1 Co1 2.132(5) 1_465 ?
N2 C6 1.365(8) . ?
N2 C7 1.507(9) . ?
N3 C6 1.327(8) . ?
N3 C10 1.525(9) . ?
N4 C34 1.345(7) . ?
N4 C28 1.518(8) . ?
N5 C34 1.355(8) . ?
N5 C31 1.504(8) . ?
N6 C39 1.334(8) . ?
N6 C38 1.339(8) . ?
C1 C3 1.384(9) . ?
C1 H1 0.9300 . ?
C2 C4 1.383(8) . ?
C2 H2 0.9300 . ?
C3 C5 1.402(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.377(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.449(9) . ?
C7 C9 1.443(12) . ?
C7 C10 1.531(13) . ?
C7 C8 1.549(15) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C10 C12 1.434(12) . ?
C10 C11 1.594(16) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.566(15) . ?
C14 C15 1.377(12) . ?
C15 C16 1.371(11) . ?
C15 H15 0.9300 . ?
C16 C17 1.505(11) . ?
C18 F6A 1.243(17) . ?
C18 C19 1.554(14) . ?
C19 C20 1.392(12) . ?
C20 C21 1.384(12) . ?
C20 H20 0.9300 . ?
C21 C22 1.542(13) . ?
C23 F18A 1.40(6) . ?
C23 F16 1.277(18) . ?
C23 C24 1.517(13) . ?
C24 C25 1.355(13) . ?
C25 C26 1.402(11) . ?
C25 H25 0.9300 . ?
C26 C27 1.505(15) . ?
C27 F13A 1.243(16) . ?
C28 C29 1.533(9) . ?
C28 C31 1.534(9) . ?
C28 C30 1.543(10) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.527(10) . ?
C31 C33 1.532(9) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.450(9) . ?
C35 C37 1.371(9) . ?
C35 C36 1.388(9) . ?
C36 C39 1.358(9) . ?
C36 H36 0.9300 . ?
C37 C38 1.373(9) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 F23A 1.27(2) . ?
C40 F24A 1.316(15) . ?
C40 C41 1.533(10) . ?
C41 C42 1.377(10) . ?
C42 C43 1.388(10) . ?
C42 H42 0.9300 . ?
C43 C44 1.532(14) . ?
C44 F19A 1.32(2) . ?
C44 F21A 1.33(2) . ?
C44 F20A 1.50(4) . ?
C45 F27A 1.40(2) . ?
C45 C46 1.527(12) . ?
C46 C47 1.373(11) . ?
C47 C48 1.362(11) . ?
C47 H47 0.9300 . ?
C48 C49 1.545(12) . ?
C49 F28A 1.32(5) . ?
F16 F18A 1.38(8) . ?
F21A F20A 1.56(7) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O9 Gd1 O3 93.05(17) . . ?
O9 Gd1 O7 102.16(18) . . ?
O3 Gd1 O7 136.81(19) . . ?
O9 Gd1 O5 74.16(18) . . ?
O3 Gd1 O5 76.16(18) . . ?
O7 Gd1 O5 146.84(19) . . ?
O9 Gd1 O6 74.01(17) . . ?
O3 Gd1 O6 149.56(18) . . ?
O7 Gd1 O6 73.54(19) . . ?
O5 Gd1 O6 73.83(18) . . ?
O9 Gd1 O2 138.7(2) . . ?
O3 Gd1 O2 97.73(17) . . ?
O7 Gd1 O2 96.7(2) . . ?
O5 Gd1 O2 70.10(19) . . ?
O6 Gd1 O2 76.79(17) . . ?
O9 Gd1 O8 72.4(2) . . ?
O3 Gd1 O8 75.66(18) . . ?
O7 Gd1 O8 71.1(2) . . ?
O5 Gd1 O8 134.42(18) . . ?
O6 Gd1 O8 123.66(18) . . ?
O2 Gd1 O8 148.9(2) . . ?
O9 Gd1 O4 148.3(2) . . ?
O3 Gd1 O4 71.88(18) . . ?
O7 Gd1 O4 74.31(19) . . ?
O5 Gd1 O4 125.8(2) . . ?
O6 Gd1 O4 131.65(18) . . ?
O2 Gd1 O4 72.2(2) . . ?
O8 Gd1 O4 76.9(2) . . ?
O13 Co1 O12 177.70(19) . . ?
O13 Co1 O14 88.99(19) . . ?
O12 Co1 O14 89.3(2) . . ?
O13 Co1 O11 93.60(19) . . ?
O12 Co1 O11 88.26(19) . . ?
O14 Co1 O11 174.78(17) . . ?
O13 Co1 N1 88.8(2) . 1_645 ?
O12 Co1 N1 89.6(2) . 1_645 ?
O14 Co1 N1 88.98(19) . 1_645 ?
O11 Co1 N1 95.60(19) . 1_645 ?
O13 Co1 N6 90.3(2) . . ?
O12 Co1 N6 91.3(2) . . ?
O14 Co1 N6 91.2(2) . . ?
O11 Co1 N6 84.29(19) . . ?
N1 Co1 N6 179.1(2) 1_645 . ?
C18 F4 F6B 58.2(14) . . ?
C18 F6B F4 43.7(11) . . ?
C27 F13B F14 44.8(13) . . ?
C27 F14 F13B 58.3(17) . . ?
F19B F21B C44 96(4) . . ?
C40 F22 F24A 49.1(10) . . ?
C49 F29 F28A 56.0(19) . . ?
N3 O2 Gd1 138.4(5) . . ?
C16 O3 Gd1 134.5(5) . . ?
C14 O4 Gd1 131.1(5) . . ?
C21 O5 Gd1 133.5(5) . . ?
C19 O6 Gd1 133.6(5) . . ?
C24 O7 Gd1 135.0(6) . . ?
C26 O8 Gd1 134.5(6) . . ?
N4 O9 Gd1 160.2(5) . . ?
C41 O11 Co1 123.0(4) . . ?
C43 O12 Co1 123.5(5) . . ?
C46 O13 Co1 125.9(5) . . ?
C48 O14 Co1 124.2(5) . . ?
C2 N1 C1 114.2(5) . . ?
C2 N1 Co1 125.2(5) . 1_465 ?
C1 N1 Co1 119.9(4) . 1_465 ?
O1 N2 C6 126.5(6) . . ?
O1 N2 C7 122.3(6) . . ?
C6 N2 C7 111.1(6) . . ?
O2 N3 C6 126.8(5) . . ?
O2 N3 C10 119.1(6) . . ?
C6 N3 C10 113.1(6) . . ?
O9 N4 C34 124.9(5) . . ?
O9 N4 C28 121.9(5) . . ?
C34 N4 C28 111.8(5) . . ?
O10 N5 C34 124.6(5) . . ?
O10 N5 C31 122.4(6) . . ?
C34 N5 C31 111.9(5) . . ?
C39 N6 C38 117.2(6) . . ?
C39 N6 Co1 120.5(4) . . ?
C38 N6 Co1 121.3(4) . . ?
N1 C1 C3 125.4(7) . . ?
N1 C1 H1 117.3 . . ?
C3 C1 H1 117.3 . . ?
N1 C2 C4 125.2(6) . . ?
N1 C2 H2 117.4 . . ?
C4 C2 H2 117.4 . . ?
C1 C3 C5 118.0(7) . . ?
C1 C3 H3 121.0 . . ?
C5 C3 H3 121.0 . . ?
C5 C4 C2 119.2(6) . . ?
C5 C4 H4 120.4 . . ?
C2 C4 H4 120.4 . . ?
C4 C5 C3 117.8(6) . . ?
C4 C5 C6 122.0(6) . . ?
C3 C5 C6 120.2(6) . . ?
N3 C6 N2 108.2(6) . . ?
N3 C6 C5 126.0(6) . . ?
N2 C6 C5 125.6(6) . . ?
C9 C7 N2 111.1(8) . . ?
C9 C7 C10 118.3(10) . . ?
N2 C7 C10 102.6(6) . . ?
C9 C7 C8 111.6(11) . . ?
N2 C7 C8 104.9(8) . . ?
C10 C7 C8 107.2(10) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C12 C10 N3 113.5(8) . . ?
C12 C10 C7 122.6(10) . . ?
N3 C10 C7 99.3(7) . . ?
C12 C10 C11 104.2(10) . . ?
N3 C10 C11 105.2(8) . . ?
C7 C10 C11 110.9(9) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
F11B C13 F12 119(2) . . ?
F11B C13 F10 100.0(15) . . ?
F12 C13 F10 98.8(15) . . ?
F11B C13 C14 116.9(13) . . ?
F12 C13 C14 113.5(11) . . ?
F10 C13 C14 103.7(16) . . ?
O4 C14 C15 128.9(8) . . ?
O4 C14 C13 115.5(10) . . ?
C15 C14 C13 115.6(10) . . ?
C16 C15 C14 121.7(8) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
O3 C16 C15 126.9(7) . . ?
O3 C16 C17 114.6(7) . . ?
C15 C16 C17 118.5(8) . . ?
F7 C17 F9 108.3(10) . . ?
F7 C17 F8 105.3(9) . . ?
F9 C17 F8 101.1(9) . . ?
F7 C17 C16 115.5(8) . . ?
F9 C17 C16 111.7(8) . . ?
F8 C17 C16 113.7(9) . . ?
F4 C18 F6A 120.0(16) . . ?
F4 C18 F5 98.6(16) . . ?
F6A C18 F5 95.1(16) . . ?
F4 C18 F6B 78.1(16) . . ?
F5 C18 F6B 148.8(19) . . ?
F4 C18 C19 114.8(13) . . ?
F6A C18 C19 115.9(13) . . ?
F5 C18 C19 107.5(13) . . ?
F6B C18 C19 101.8(16) . . ?
O6 C19 C20 127.7(8) . . ?
O6 C19 C18 113.0(10) . . ?
C20 C19 C18 119.1(10) . . ?
C21 C20 C19 122.5(9) . . ?
C21 C20 H20 118.7 . . ?
C19 C20 H20 118.8 . . ?
O5 C21 C20 128.7(8) . . ?
O5 C21 C22 114.7(9) . . ?
C20 C21 C22 116.6(10) . . ?
F3 C22 F1 109.2(12) . . ?
F3 C22 F2 107.1(12) . . ?
F1 C22 F2 102.0(12) . . ?
F3 C22 C21 115.2(11) . . ?
F1 C22 C21 111.8(11) . . ?
F2 C22 C21 110.5(10) . . ?
F18A C23 F16 62(3) . . ?
F18 C23 F17 102.9(13) . . ?
F18A C23 C24 119(2) . . ?
F16 C23 C24 111.2(11) . . ?
F18 C23 C24 112.9(9) . . ?
F17 C23 C24 113.9(13) . . ?
O7 C24 C25 128.4(8) . . ?
O7 C24 C23 112.6(10) . . ?
C25 C24 C23 119.0(10) . . ?
C24 C25 C26 120.9(9) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.6 . . ?
O8 C26 C25 127.2(10) . . ?
O8 C26 C27 114.5(9) . . ?
C25 C26 C27 118.2(10) . . ?
F14 C27 F13A 116.5(16) . . ?
F14 C27 F15 95.6(17) . . ?
F13A C27 F15 92.4(18) . . ?
F14 C27 F13B 77(2) . . ?
F15 C27 F13B 141(2) . . ?
F14 C27 C26 117.2(11) . . ?
F13A C27 C26 119.2(12) . . ?
F15 C27 C26 108.4(16) . . ?
F13B C27 C26 109(2) . . ?
N4 C28 C29 108.9(5) . . ?
N4 C28 C31 101.2(5) . . ?
C29 C28 C31 115.9(6) . . ?
N4 C28 C30 105.5(6) . . ?
C29 C28 C30 109.9(6) . . ?
C31 C28 C30 114.5(6) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N5 C31 C32 106.3(6) . . ?
N5 C31 C33 108.6(5) . . ?
C32 C31 C33 110.6(6) . . ?
N5 C31 C28 101.3(5) . . ?
C32 C31 C28 114.5(6) . . ?
C33 C31 C28 114.7(6) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N4 C34 N5 108.6(5) . . ?
N4 C34 C35 125.7(6) . . ?
N5 C34 C35 125.7(6) . . ?
C37 C35 C36 117.0(6) . . ?
C37 C35 C34 122.2(6) . . ?
C36 C35 C34 120.8(6) . . ?
C39 C36 C35 119.9(6) . . ?
C39 C36 H36 120.1 . . ?
C35 C36 H36 120.0 . . ?
C35 C37 C38 120.1(6) . . ?
C35 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
N6 C38 C37 122.5(6) . . ?
N6 C38 H38 118.7 . . ?
C37 C38 H38 118.7 . . ?
N6 C39 C36 123.2(6) . . ?
N6 C39 H39 118.4 . . ?
C36 C39 H39 118.4 . . ?
F24 C40 F22 121.4(12) . . ?
F22 C40 F23A 127.7(14) . . ?
F22 C40 F24A 84.5(14) . . ?
F23A C40 F24A 94(2) . . ?
F24 C40 F23 99.0(18) . . ?
F22 C40 F23 90.1(11) . . ?
F24 C40 C41 116.9(10) . . ?
F22 C40 C41 114.1(8) . . ?
F23A C40 C41 114.9(11) . . ?
F24A C40 C41 111.3(9) . . ?
F23 C40 C41 108.9(9) . . ?
O11 C41 C42 128.5(7) . . ?
O11 C41 C40 114.0(7) . . ?
C42 C41 C40 117.6(7) . . ?
C41 C42 C43 122.2(7) . . ?
C41 C42 H42 118.9 . . ?
C43 C42 H42 118.9 . . ?
O12 C43 C42 130.3(7) . . ?
O12 C43 C44 111.8(8) . . ?
C42 C43 C44 117.9(8) . . ?
F19A C44 F21A 123.9(19) . . ?
F20B C44 F21B 125.9(15) . . ?
F19A C44 F20A 136(4) . . ?
F21A C44 F20A 67(4) . . ?
F20B C44 C43 119.4(17) . . ?
F19A C44 C43 108.5(15) . . ?
F21A C44 C43 112.0(12) . . ?
F21B C44 C43 112.5(12) . . ?
F20A C44 C43 103.9(16) . . ?
F25 C45 F26 102.1(10) . . ?
F25 C45 F27B 120.9(13) . . ?
F26 C45 F27B 95.8(13) . . ?
F25 C45 F27A 83.3(15) . . ?
F26 C45 F27A 132.1(14) . . ?
F25 C45 C46 111.1(11) . . ?
F26 C45 C46 111.1(10) . . ?
F27B C45 C46 113.7(10) . . ?
F27A C45 C46 110.9(11) . . ?
O13 C46 C47 127.2(8) . . ?
O13 C46 C45 114.0(7) . . ?
C47 C46 C45 118.8(8) . . ?
C48 C47 C46 125.1(8) . . ?
C48 C47 H47 117.5 . . ?
C46 C47 H47 117.5 . . ?
O14 C48 C47 128.6(8) . . ?
O14 C48 C49 112.9(8) . . ?
C47 C48 C49 118.5(9) . . ?
F29 C49 F28B 112.9(15) . . ?
F29 C49 F28A 71(3) . . ?
F29 C49 F30 103.8(10) . . ?
F28B C49 F30 103.6(16) . . ?
F28A C49 F30 140(3) . . ?
F29 C49 C48 114.1(12) . . ?
F28B C49 C48 113.6(9) . . ?
F28A C49 C48 111(2) . . ?
F30 C49 C48 107.6(10) . . ?
F18A F16 C23 63(3) . . ?
F16 F18A C23 55(3) . . ?
C44 F21A F20A 62(3) . . ?
C49 F28A F29 53(3) . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.4 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C40 F24A F22 46.4(7) . . ?
C44 F20A F21A 51.4(15) . . ?

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 O2 N3 C6 -89.2(9) . . . . ?
Gd1 O2 N3 C10 103.3(9) . . . . ?
Gd1 O9 N4 C34 -122.4(11) . . . . ?
Gd1 O9 N4 C28 72.0(14) . . . . ?
C2 N1 C1 C3 2.1(11) . . . . ?
Co1 N1 C1 C3 -169.0(6) 1_465 . . . ?
C1 N1 C2 C4 -1.4(11) . . . . ?
Co1 N1 C2 C4 169.1(6) 1_465 . . . ?
N1 C1 C3 C5 0.1(13) . . . . ?
N1 C2 C4 C5 -1.5(12) . . . . ?
C2 C4 C5 C3 3.7(11) . . . . ?
C2 C4 C5 C6 -175.0(7) . . . . ?
C1 C3 C5 C4 -3.1(11) . . . . ?
C1 C3 C5 C6 175.7(7) . . . . ?
O2 N3 C6 N2 179.9(8) . . . . ?
C10 N3 C6 N2 -12.0(11) . . . . ?
O2 N3 C6 C5 -4.0(14) . . . . ?
C10 N3 C6 C5 164.1(9) . . . . ?
O1 N2 C6 N3 178.7(8) . . . . ?
C7 N2 C6 N3 -4.3(10) . . . . ?
O1 N2 C6 C5 2.6(14) . . . . ?
C7 N2 C6 C5 179.5(8) . . . . ?
C4 C5 C6 N3 -23.8(13) . . . . ?
C3 C5 C6 N3 157.4(8) . . . . ?
C4 C5 C6 N2 151.6(8) . . . . ?
C3 C5 C6 N2 -27.1(13) . . . . ?
O1 N2 C7 C9 -37.5(14) . . . . ?
C6 N2 C7 C9 145.4(10) . . . . ?
O1 N2 C7 C10 -164.9(9) . . . . ?
C6 N2 C7 C10 18.0(10) . . . . ?
O1 N2 C7 C8 83.2(11) . . . . ?
C6 N2 C7 C8 -93.9(10) . . . . ?
O2 N3 C10 C12 -36.8(14) . . . . ?
C6 N3 C10 C12 154.1(9) . . . . ?
O2 N3 C10 C7 -168.7(8) . . . . ?
C6 N3 C10 C7 22.2(11) . . . . ?
O2 N3 C10 C11 76.5(10) . . . . ?
C6 N3 C10 C11 -92.6(10) . . . . ?
C9 C7 C10 C12 89.6(14) . . . . ?
N2 C7 C10 C12 -147.8(9) . . . . ?
C8 C7 C10 C12 -37.6(13) . . . . ?
C9 C7 C10 N3 -144.6(10) . . . . ?
N2 C7 C10 N3 -21.9(9) . . . . ?
C8 C7 C10 N3 88.2(9) . . . . ?
C9 C7 C10 C11 -34.2(12) . . . . ?
N2 C7 C10 C11 88.4(9) . . . . ?
C8 C7 C10 C11 -161.4(8) . . . . ?
Gd1 O4 C14 C15 -19.8(17) . . . . ?
Gd1 O4 C14 C13 161.2(11) . . . . ?
F11B C13 C14 O4 -180.0(19) . . . . ?
F12 C13 C14 O4 -35(3) . . . . ?
F10 C13 C14 O4 71.1(14) . . . . ?
F11B C13 C14 C15 1(3) . . . . ?
F12 C13 C14 C15 145.9(17) . . . . ?
F10 C13 C14 C15 -108.0(13) . . . . ?
O4 C14 C15 C16 1.3(18) . . . . ?
C13 C14 C15 C16 -179.7(13) . . . . ?
Gd1 O3 C16 C15 15.9(13) . . . . ?
Gd1 O3 C16 C17 -164.2(6) . . . . ?
C14 C15 C16 O3 1.4(15) . . . . ?
C14 C15 C16 C17 -178.5(9) . . . . ?
O3 C16 C17 F7 -152.0(10) . . . . ?
C15 C16 C17 F7 27.9(15) . . . . ?
O3 C16 C17 F9 83.7(12) . . . . ?
C15 C16 C17 F9 -96.4(11) . . . . ?
O3 C16 C17 F8 -30.0(12) . . . . ?
C15 C16 C17 F8 149.9(9) . . . . ?
F6B F4 C18 F5 148(2) . . . . ?
F6B F4 C18 C19 -98(2) . . . . ?
F4 F6B C18 F5 -87(4) . . . . ?
F4 F6B C18 C19 113.2(14) . . . . ?
Gd1 O6 C19 C20 -0.6(16) . . . . ?
Gd1 O6 C19 C18 -175.8(8) . . . . ?
F4 C18 C19 O6 176.6(15) . . . . ?
F6A C18 C19 O6 30(2) . . . . ?
F5 C18 C19 O6 -74.8(18) . . . . ?
F6B C18 C19 O6 94.4(19) . . . . ?
F4 C18 C19 C20 1(2) . . . . ?
F6A C18 C19 C20 -145.7(17) . . . . ?
F5 C18 C19 C20 109.5(17) . . . . ?
F6B C18 C19 C20 -81(2) . . . . ?
O6 C19 C20 C21 3.3(19) . . . . ?
C18 C19 C20 C21 178.2(11) . . . . ?
Gd1 O5 C21 C20 0.0(16) . . . . ?
Gd1 O5 C21 C22 -178.7(7) . . . . ?
C19 C20 C21 O5 -3.0(18) . . . . ?
C19 C20 C21 C22 175.7(10) . . . . ?
O5 C21 C22 F3 179.2(11) . . . . ?
C20 C21 C22 F3 0.4(17) . . . . ?
O5 C21 C22 F1 -55.3(14) . . . . ?
C20 C21 C22 F1 125.8(13) . . . . ?
O5 C21 C22 F2 57.6(15) . . . . ?
C20 C21 C22 F2 -121.3(12) . . . . ?
Gd1 O7 C24 C25 13.9(15) . . . . ?
Gd1 O7 C24 C23 -166.7(7) . . . . ?
F18A C23 C24 O7 3(4) . . . . ?
F16 C23 C24 O7 71.4(15) . . . . ?
F18 C23 C24 O7 -61.3(19) . . . . ?
F17 C23 C24 O7 -178.3(10) . . . . ?
F18A C23 C24 C25 -178(4) . . . . ?
F16 C23 C24 C25 -109.1(16) . . . . ?
F18 C23 C24 C25 118.1(17) . . . . ?
F17 C23 C24 C25 1.2(16) . . . . ?
O7 C24 C25 C26 2.7(16) . . . . ?
C23 C24 C25 C26 -176.6(9) . . . . ?
Gd1 O8 C26 C25 -9.6(14) . . . . ?
Gd1 O8 C26 C27 165.5(10) . . . . ?
C24 C25 C26 O8 -4.7(15) . . . . ?
C24 C25 C26 C27 -179.7(12) . . . . ?
F13B F14 C27 F15 141(2) . . . . ?
F13B F14 C27 C26 -105(3) . . . . ?
F14 F13B C27 F15 -83(4) . . . . ?
F14 F13B C27 C26 114.7(13) . . . . ?
O8 C26 C27 F14 -36(2) . . . . ?
C25 C26 C27 F14 139.4(17) . . . . ?
O8 C26 C27 F13A 174(2) . . . . ?
C25 C26 C27 F13A -10(3) . . . . ?
O8 C26 C27 F15 70.5(18) . . . . ?
C25 C26 C27 F15 -113.9(18) . . . . ?
O8 C26 C27 F13B -121(3) . . . . ?
C25 C26 C27 F13B 55(3) . . . . ?
O9 N4 C28 C29 -51.8(9) . . . . ?
C34 N4 C28 C29 140.9(7) . . . . ?
O9 N4 C28 C31 -174.4(6) . . . . ?
C34 N4 C28 C31 18.3(7) . . . . ?
O9 N4 C28 C30 66.1(7) . . . . ?
C34 N4 C28 C30 -101.2(7) . . . . ?
O10 N5 C31 C32 69.0(8) . . . . ?
C34 N5 C31 C32 -99.5(7) . . . . ?
O10 N5 C31 C33 -50.0(9) . . . . ?
C34 N5 C31 C33 141.5(7) . . . . ?
O10 N5 C31 C28 -171.0(6) . . . . ?
C34 N5 C31 C28 20.4(7) . . . . ?
N4 C28 C31 N5 -21.3(6) . . . . ?
C29 C28 C31 N5 -139.0(6) . . . . ?
C30 C28 C31 N5 91.5(7) . . . . ?
N4 C28 C31 C32 92.5(7) . . . . ?
C29 C28 C31 C32 -25.1(9) . . . . ?
C30 C28 C31 C32 -154.6(6) . . . . ?
N4 C28 C31 C33 -138.1(6) . . . . ?
C29 C28 C31 C33 104.3(7) . . . . ?
C30 C28 C31 C33 -25.2(8) . . . . ?
O9 N4 C34 N5 -173.0(6) . . . . ?
C28 N4 C34 N5 -6.2(8) . . . . ?
O9 N4 C34 C35 7.1(11) . . . . ?
C28 N4 C34 C35 174.0(7) . . . . ?
O10 N5 C34 N4 -177.8(6) . . . . ?
C31 N5 C34 N4 -9.6(8) . . . . ?
O10 N5 C34 C35 2.0(12) . . . . ?
C31 N5 C34 C35 170.3(7) . . . . ?
N4 C34 C35 C37 37.5(12) . . . . ?
N5 C34 C35 C37 -142.4(8) . . . . ?
N4 C34 C35 C36 -143.7(7) . . . . ?
N5 C34 C35 C36 36.5(12) . . . . ?
C37 C35 C36 C39 1.2(11) . . . . ?
C34 C35 C36 C39 -177.8(7) . . . . ?
C36 C35 C37 C38 -2.2(11) . . . . ?
C34 C35 C37 C38 176.7(7) . . . . ?
C39 N6 C38 C37 2.0(11) . . . . ?
Co1 N6 C38 C37 -166.5(6) . . . . ?
C35 C37 C38 N6 0.7(12) . . . . ?
C38 N6 C39 C36 -3.1(11) . . . . ?
Co1 N6 C39 C36 165.5(6) . . . . ?
C35 C36 C39 N6 1.6(12) . . . . ?
F24A F22 C40 F23A 91(2) . . . . ?
F24A F22 C40 C41 -110.9(12) . . . . ?
Co1 O11 C41 C42 -19.3(10) . . . . ?
Co1 O11 C41 C40 160.9(5) . . . . ?
F24 C40 C41 O11 9(2) . . . . ?
F22 C40 C41 O11 159.3(10) . . . . ?
F23A C40 C41 O11 -39(2) . . . . ?
F24A C40 C41 O11 65.8(17) . . . . ?
F23 C40 C41 O11 -101.8(13) . . . . ?
F24 C40 C41 C42 -170.5(18) . . . . ?
F22 C40 C41 C42 -20.5(14) . . . . ?
F23A C40 C41 C42 141(2) . . . . ?
F24A C40 C41 C42 -114.1(16) . . . . ?
F23 C40 C41 C42 78.4(15) . . . . ?
O11 C41 C42 C43 4.0(13) . . . . ?
C40 C41 C42 C43 -176.2(8) . . . . ?
Co1 O12 C43 C42 9.7(12) . . . . ?
Co1 O12 C43 C44 -170.1(10) . . . . ?
C41 C42 C43 O12 1.7(14) . . . . ?
C41 C42 C43 C44 -178.5(12) . . . . ?
F19B F21B C44 F20B -122(5) . . . . ?
F19B F21B C44 C43 75(3) . . . . ?
O12 C43 C44 F20B 38(3) . . . . ?
C42 C43 C44 F20B -141(3) . . . . ?
O12 C43 C44 F19A -59.4(18) . . . . ?
C42 C43 C44 F19A 120.8(12) . . . . ?
O12 C43 C44 F21A 160(2) . . . . ?
C42 C43 C44 F21A -19(3) . . . . ?
O12 C43 C44 F21B -157.5(16) . . . . ?
C42 C43 C44 F21B 23(2) . . . . ?
O12 C43 C44 F20A 90(4) . . . . ?
C42 C43 C44 F20A -90(4) . . . . ?
Co1 O13 C46 C47 -1.8(12) . . . . ?
Co1 O13 C46 C45 178.1(8) . . . . ?
F25 C45 C46 O13 57.0(14) . . . . ?
F26 C45 C46 O13 -55.9(14) . . . . ?
F27B C45 C46 O13 -162.6(13) . . . . ?
F27A C45 C46 O13 147.8(16) . . . . ?
F25 C45 C46 C47 -123.1(11) . . . . ?
F26 C45 C46 C47 123.9(11) . . . . ?
F27B C45 C46 C47 17.3(19) . . . . ?
F27A C45 C46 C47 -32(2) . . . . ?
O13 C46 C47 C48 1.1(16) . . . . ?
C45 C46 C47 C48 -178.7(10) . . . . ?
Co1 O14 C48 C47 -2.4(12) . . . . ?
Co1 O14 C48 C49 178.4(7) . . . . ?
C46 C47 C48 O14 1.3(16) . . . . ?
C46 C47 C48 C49 -179.6(10) . . . . ?
F28A F29 C49 F30 138(3) . . . . ?
F28A F29 C49 C48 -105(3) . . . . ?
O14 C48 C49 F29 -38.0(14) . . . . ?
C47 C48 C49 F29 142.8(10) . . . . ?
O14 C48 C49 F28B -169.4(17) . . . . ?
C47 C48 C49 F28B 11(2) . . . . ?
O14 C48 C49 F28A -115(4) . . . . ?
C47 C48 C49 F28A 65(4) . . . . ?
O14 C48 C49 F30 76.5(13) . . . . ?
C47 C48 C49 F30 -102.7(11) . . . . ?
C24 C23 F16 F18A -112(3) . . . . ?
C24 C23 F18A F16 100(3) . . . . ?
F19A C44 F21A F20A 131(3) . . . . ?
C43 C44 F21A F20A -96(3) . . . . ?
F30 C49 F28A F29 -89(5) . . . . ?
C48 C49 F28A F29 109.2(18) . . . . ?
F23A C40 F24A F22 -127.5(14) . . . . ?
C41 C40 F24A F22 113.8(11) . . . . ?
F19A C44 F20A F21A -115(4) . . . . ?
C43 C44 F20A F21A 108.2(14) . . . . ?

_refine_diff_density_max         0.620
_refine_diff_density_min         -0.948
_refine_diff_density_rms         0.093



####################################################################### 
# 
# 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_complex4Dy
_database_code_depnum_ccdc_archive 'CCDC 1496083'
_audit_update_record             
;
2016-09-20 deposited with the CCDC.
2017-03-07 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 H37 Co Dy F30 N6 O14'
_chemical_formula_sum            'C52 H37 Co Dy F30 N6 O14'
_chemical_formula_weight         1768.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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'
Co Co 0.3490 0.9720 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1890 4.4100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0170 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 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                   12.549(6)
_cell_length_b                   22.609(10)
_cell_length_c                   25.655(10)
_cell_angle_alpha                90
_cell_angle_beta                 106.736(18)
_cell_angle_gamma                90
_cell_volume                     6971(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    18257
_cell_measurement_theta_min      1.7
_cell_measurement_theta_max      27.9

_exptl_crystal_description       Prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_F_000             3464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    1.443
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.541
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44499
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.801
_diffrn_reflns_theta_max         25.014
_diffrn_reflns_theta_full        25.014
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             12250
_reflns_number_gt                10687
_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       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXL-2014/7
_computing_publication_material  SHELXL-2014/7
_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)+(0.1103P)²+24.4843P] 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         12250
_refine_ls_number_parameters     965
_refine_ls_number_restraints     129
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0880
_refine_ls_wR_factor_ref         0.2381
_refine_ls_wR_factor_gt          0.2293
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_restrained_S_all      1.181
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.67932(4) -0.00794(2) -0.17183(2) 0.05432(18) Uani 1 1 d . . . . .
Co1 Co 0.7202(5) -0.34496(10) -0.08265(9) 0.0524(10) Uani 0.83(2) 1 d . . P A 1
O13 O 0.8388(7) -0.3679(3) -0.1206(3) 0.0768(19) Uani 1 1 d . U . . .
C8 C 0.5368(8) -0.3611(3) -0.2541(3) 0.054(2) Uani 1 1 d . . . . .
C11 C 0.4069(10) -0.3311(4) -0.2067(4) 0.067(2) Uani 1 1 d . . . . .
H11 H 0.3352 -0.3211 -0.2063 0.081 Uiso 1 1 calc R U . . .
C9 C 0.4282(8) -0.3480(4) -0.2548(4) 0.060(2) Uani 1 1 d . . . . .
H9 H 0.3706 -0.3505 -0.2870 0.072 Uiso 1 1 calc R U . . .
C12 C 0.4918(9) -0.3294(4) -0.1606(4) 0.068(3) Uani 1 1 d . . . . .
H12 H 0.4764 -0.3187 -0.1285 0.082 Uiso 1 1 calc R U . . .
O4 O 0.4881(6) -0.0088(2) -0.2205(2) 0.0569(15) Uani 1 1 d . . . . .
O3 O 0.6688(6) 0.0179(3) -0.2599(3) 0.0606(16) Uani 1 1 d . . . . .
O8 O 0.5918(5) -0.0732(3) -0.1256(2) 0.0581(15) Uani 1 1 d . . . . .
O6 O 0.7695(6) 0.0041(3) -0.0785(2) 0.0616(16) Uani 1 1 d . . . . .
O11 O 0.6978(7) -0.4345(3) -0.0715(3) 0.078(2) Uani 1 1 d . . . . .
O7 O 0.6491(6) -0.0995(3) -0.2205(2) 0.0626(16) Uani 1 1 d . . . . .
C10 C 0.6187(8) -0.3575(3) -0.2059(3) 0.054(2) Uani 1 1 d . . . . .
H10 H 0.6915 -0.3657 -0.2057 0.064 Uiso 1 1 calc R U . . .
O9 O 0.8539(6) -0.0501(3) -0.1621(3) 0.0644(16) Uani 1 1 d . . . . .
N1 N 0.5990(7) -0.3425(3) -0.1583(3) 0.0599(19) Uani 1 1 d . . . . .
F16 F 0.5721(7) -0.1550(3) -0.3145(2) 0.103(2) Uani 1 1 d . . . . .
O5 O 0.8072(6) 0.0715(3) -0.1640(3) 0.0681(17) Uani 1 1 d . . . . .
F19 F 0.7086(7) 0.0662(3) -0.3470(3) 0.108(3) Uani 1 1 d . . . . .
C43 C 0.4377(9) -0.0108(4) -0.2711(4) 0.060(2) Uani 1 1 d . . . . .
F20 F 0.6854(8) -0.0258(3) -0.3651(3) 0.115(3) Uani 1 1 d . . . . .
F6 F 0.6743(8) -0.5519(3) -0.0616(3) 0.114(2) Uani 1 1 d . U . . .
O14 O 0.8424(8) -0.3496(3) -0.0083(3) 0.088(2) Uani 1 1 d . . . . .
C36 C 0.5837(9) -0.1404(4) -0.2225(4) 0.064(2) Uani 1 1 d . . . . .
N6 N 0.7627(7) -0.2531(3) -0.0852(3) 0.0612(19) Uani 1 1 d . U . . .
O12 O 0.6138(7) -0.3271(3) -0.0390(3) 0.081(2) Uani 1 1 d . . . . .
F22 F 0.2614(6) 0.0203(3) -0.2673(3) 0.098(2) Uani 1 1 d . . . . .
F26 F 0.7610(6) 0.0458(4) 0.0252(3) 0.104(2) Uani 1 1 d . . . . .
C38 C 0.5353(9) -0.1186(4) -0.1395(4) 0.063(2) Uani 1 1 d . . . . .
N5 N 0.9428(8) -0.1861(4) -0.1941(4) 0.076(2) Uani 1 1 d . . . . .
C41 C 0.5948(9) 0.0130(4) -0.3044(4) 0.060(2) Uani 1 1 d . . . . .
F15 F 0.4425(10) -0.1920(3) -0.1030(4) 0.160(5) Uani 1 1 d . . . B 2
C26 C 0.8005(9) -0.1600(4) -0.0390(3) 0.064(2) Uani 1 1 d . . . . .
H26 H 0.7986 -0.1370 -0.0092 0.076 Uiso 1 1 calc R U . . .
F5 F 0.6469(10) -0.5425(4) 0.0144(4) 0.144(3) Uani 1 1 d . U . . .
C24 C 0.8039(8) -0.2314(4) -0.1241(3) 0.057(2) Uani 1 1 d . . . . .
H24 H 0.8062 -0.2558 -0.1530 0.068 Uiso 1 1 calc R U . . .
N4 N 0.8970(7) -0.0954(3) -0.1798(3) 0.0615(19) Uani 1 1 d . . . . .
F18 F 0.6548(9) -0.2205(3) -0.2595(3) 0.130(3) Uani 1 1 d . . . . .
F17 F 0.4794(8) -0.2158(3) -0.2801(3) 0.127(3) Uani 1 1 d . . . . .
C25 C 0.8435(8) -0.1735(4) -0.1229(3) 0.058(2) Uani 1 1 d . . . . .
C15 C 0.6284(13) -0.4218(4) 0.0054(4) 0.094(4) Uani 1 1 d . . . . .
H15 H 0.6192 -0.4409 0.0359 0.113 Uiso 1 1 calc R U . . .
C23 C 0.7619(9) -0.2181(4) -0.0432(4) 0.068(3) Uani 1 1 d . . . . .
H23 H 0.7345 -0.2331 -0.0159 0.082 Uiso 1 1 calc R U . . .
F30 F 0.9964(7) 0.1801(3) -0.1014(4) 0.123(3) Uani 1 1 d . . . . .
C27 C 0.8419(8) -0.1367(4) -0.0792(3) 0.062(2) Uani 1 1 d . . . . .
H27 H 0.8678 -0.0979 -0.0772 0.074 Uiso 1 1 calc R U . . .
O10 O 0.9566(7) -0.2418(3) -0.1885(4) 0.093(2) Uani 1 1 d . . . . .
F14 F 0.3810(7) -0.1059(4) -0.1069(4) 0.128(3) Uani 1 1 d . . . . .
C39 C 0.4690(11) -0.1374(5) -0.1004(4) 0.077(3) Uani 1 1 d . . . . .
C28 C 0.8900(8) -0.1517(4) -0.1650(4) 0.060(2) Uani 1 1 d . . . . .
C42 C 0.4835(10) -0.0014(4) -0.3139(4) 0.064(3) Uani 1 1 d . . . . .
H42 H 0.4384 -0.0049 -0.3495 0.077 Uiso 1 1 calc R U . . .
F27 F 0.8771(9) -0.0206(4) 0.0261(3) 0.127(3) Uani 1 1 d . . . . .
C44 C 0.3132(9) -0.0246(5) -0.2838(4) 0.069(3) Uani 1 1 d . . . . .
C30 C 0.9735(10) -0.0875(5) -0.2148(4) 0.076(3) Uani 1 1 d . . . . .
F23 F 0.2635(6) -0.0324(4) -0.3353(3) 0.111(3) Uani 1 1 d . . . . .
F24 F 0.2944(6) -0.0702(3) -0.2558(3) 0.114(3) Uani 1 1 d . . . . .
C45 C 0.8515(10) 0.0342(6) 0.0107(4) 0.081(3) Uani 1 1 d . . . . .
C13 C 0.6904(13) -0.5181(6) -0.0197(5) 0.088(3) Uani 1 1 d . U . . .
C14 C 0.6711(12) -0.4531(5) -0.0307(4) 0.084(3) Uani 1 1 d . . . . .
C33 C 0.9720(11) -0.1513(5) -0.2375(5) 0.085(3) Uani 1 1 d . . . . .
F28 F 0.9872(8) 0.1317(5) -0.1727(4) 0.143(4) Uani 1 1 d . U . . .
C16 C 0.5992(13) -0.3630(5) -0.0030(4) 0.095(4) Uani 1 1 d . . . . .
F21 F 0.5581(7) 0.0353(5) -0.3983(3) 0.145(4) Uani 1 1 d . . . . .
C48 C 0.8641(9) 0.1003(4) -0.1253(5) 0.070(3) Uani 1 1 d . . . . .
F1 F 0.5237(9) -0.3683(4) 0.0716(3) 0.132(3) Uani 1 1 d . U . . .
F13 F 0.5252(9) -0.1272(5) -0.0502(3) 0.156(4) Uani 1 1 d . . . . .
F2 F 0.6010(11) -0.2922(5) 0.0620(5) 0.170(4) Uani 1 1 d . U . . .
C37 C 0.5246(9) -0.1532(4) -0.1850(4) 0.063(2) Uani 1 1 d . . . . .
H37 H 0.4772 -0.1857 -0.1910 0.076 Uiso 1 1 calc R U . . .
C47 C 0.8804(9) 0.0903(5) -0.0687(4) 0.075(3) Uani 1 1 d . . . . .
H47 H 0.9255 0.1159 -0.0434 0.090 Uiso 1 1 calc R U . . .
C31 C 1.0858(11) -0.0688(6) -0.1763(5) 0.097(4) Uani 1 1 d . U . . .
H31A H 1.0765 -0.0334 -0.1574 0.146 Uiso 1 1 calc R U . . .
H31B H 1.1374 -0.0615 -0.1969 0.146 Uiso 1 1 calc R U . . .
H31C H 1.1141 -0.0998 -0.1504 0.146 Uiso 1 1 calc R U . . .
C46 C 0.8310(9) 0.0437(5) -0.0510(4) 0.071(3) Uani 1 1 d . . . . .
F29 F 0.8555(8) 0.1903(4) -0.1732(5) 0.164(5) Uani 1 1 d . . . . .
F25 F 0.9303(8) 0.0680(5) 0.0407(3) 0.145(4) Uani 1 1 d . . . . .
C17 C 0.5405(15) -0.3294(8) 0.0349(6) 0.109(4) Uani 1 1 d . U . . .
C40 C 0.6378(11) 0.0212(5) -0.3541(4) 0.078(3) Uani 1 1 d . . . . .
C35 C 0.5677(12) -0.1825(4) -0.2709(5) 0.086(4) Uani 1 1 d . . . . .
F3 F 0.4452(12) -0.3052(6) 0.0078(5) 0.189(5) Uani 1 1 d . U . . .
C34 C 1.0831(11) -0.1724(6) -0.2435(6) 0.100(4) Uani 1 1 d . U . . .
H34A H 1.1350 -0.1775 -0.2081 0.150 Uiso 1 1 calc R U . . .
H34B H 1.1114 -0.1436 -0.2636 0.150 Uiso 1 1 calc R U . . .
H34C H 1.0728 -0.2095 -0.2626 0.150 Uiso 1 1 calc R U . . .
C29 C 0.9210(14) -0.0414(6) -0.2584(6) 0.119(5) Uani 1 1 d . . . . .
H29A H 0.8457 -0.0526 -0.2767 0.178 Uiso 1 1 calc R U . . .
H29B H 0.9629 -0.0392 -0.2843 0.178 Uiso 1 1 calc R U . . .
H29C H 0.9213 -0.0035 -0.2415 0.178 Uiso 1 1 calc R U . . .
F4 F 0.7941(11) -0.5267(5) 0.0049(6) 0.194(5) Uani 1 1 d . U . . .
C49 C 0.9266(12) 0.1525(6) -0.1441(7) 0.104(4) Uani 1 1 d . U . . .
O1 O 0.7408(7) -0.3326(3) -0.2834(3) 0.081(2) Uani 1 1 d . . . . .
N3 N 0.4983(7) -0.4019(3) -0.3480(3) 0.0543(17) Uani 1 1 d . . . . .
N2 N 0.6590(7) -0.3601(3) -0.3158(3) 0.0580(18) Uani 1 1 d . . . . .
C2 C 0.5403(9) -0.3970(4) -0.3973(3) 0.060(2) Uani 1 1 d . . . . .
C5 C 0.6655(8) -0.3851(4) -0.3689(4) 0.063(2) Uani 1 1 d . . . . .
C7 C 0.5638(7) -0.3751(4) -0.3053(3) 0.052(2) Uani 1 1 d . . . . .
C21 C 0.9300(11) -0.3887(6) -0.0967(5) 0.094(4) Uani 1 1 d . . . . .
C19 C 0.9309(13) -0.3731(7) -0.0027(5) 0.104(4) Uani 1 1 d . U . . .
O2 O 0.3979(5) -0.4221(3) -0.3531(2) 0.0580(14) Uani 1 1 d . . . . .
C1 C 0.5136(10) -0.4533(4) -0.4297(4) 0.074(3) Uani 1 1 d . . . . .
H1A H 0.5437 -0.4863 -0.4066 0.112 Uiso 1 1 calc R U . . .
H1B H 0.5458 -0.4519 -0.4594 0.112 Uiso 1 1 calc R U . . .
H1C H 0.4344 -0.4575 -0.4436 0.112 Uiso 1 1 calc R U . . .
C3 C 0.4771(10) -0.3432(5) -0.4282(4) 0.074(3) Uani 1 1 d . . . . .
H3A H 0.3985 -0.3508 -0.4382 0.111 Uiso 1 1 calc R U . . .
H3B H 0.4996 -0.3365 -0.4605 0.111 Uiso 1 1 calc R U . . .
H3C H 0.4938 -0.3089 -0.4053 0.111 Uiso 1 1 calc R U . . .
C6 C 0.7186(10) -0.3397(5) -0.3985(4) 0.083(3) Uani 1 1 d . . . . .
H6A H 0.6933 -0.3007 -0.3932 0.125 Uiso 1 1 calc R U . . .
H6B H 0.6975 -0.3485 -0.4367 0.125 Uiso 1 1 calc R U . . .
H6C H 0.7981 -0.3414 -0.3842 0.125 Uiso 1 1 calc R U . . .
F8 F 1.0036(11) -0.3329(7) 0.0858(4) 0.188(5) Uani 1 1 d . . . . .
F12 F 0.9622(10) -0.3869(6) -0.1847(4) 0.119(4) Uani 0.711(16) 1 d . U P C 1
C4 C 0.7328(10) -0.4415(5) -0.3560(4) 0.081(3) Uani 1 1 d . . . . .
H4A H 0.8045 -0.4329 -0.3312 0.121 Uiso 1 1 calc R U . . .
H4B H 0.7421 -0.4579 -0.3889 0.121 Uiso 1 1 calc R U . . .
H4C H 0.6947 -0.4695 -0.3396 0.121 Uiso 1 1 calc R U . . .
C32 C 0.8824(13) -0.1652(7) -0.2884(4) 0.113(5) Uani 1 1 d . . . . .
H32A H 0.8759 -0.2073 -0.2931 0.170 Uiso 1 1 calc R U . . .
H32B H 0.9007 -0.1480 -0.3190 0.170 Uiso 1 1 calc R U . . .
H32C H 0.8131 -0.1493 -0.2861 0.170 Uiso 1 1 calc R U . . .
F9 F 0.9296(14) -0.4212(7) 0.0823(5) 0.217(7) Uani 1 1 d . U . . .
F7 F 1.0848(13) -0.4098(8) 0.0671(6) 0.216(6) Uani 1 1 d . U . . .
C20 C 0.9808(13) -0.3969(8) -0.0407(5) 0.114(5) Uani 1 1 d . . . . .
H20 H 1.0471 -0.4179 -0.0288 0.137 Uiso 1 1 calc R U . . .
C18 C 0.986(2) -0.3859(12) 0.0586(10) 0.158(6) Uani 1 1 d . U . . .
C22 C 0.9918(16) -0.4100(9) -0.1351(7) 0.129(4) Uani 1 1 d . U . . .
F11 F 0.9636(13) -0.4678(6) -0.1505(6) 0.196(4) Uani 1 1 d . U . . .
F10 F 1.0909(12) -0.4258(8) -0.1166(6) 0.205(5) Uani 1 1 d . U . . .
C51 C 1.2129(9) -0.1998(7) -0.0675(5) 0.102(4) Uani 1 1 d . . . . .
C50 C 1.151(2) -0.2581(14) -0.0507(12) 0.222(11) Uani 1 1 d . U . . .
C52 C 1.0695(8) -0.2386(5) -0.0052(4) 0.070(3) Uani 1 1 d . . . . .
F12A F 1.075(3) -0.3689(16) -0.1408(13) 0.129(8) Uani 0.289(16) 1 d . U P C 2
Co1A Co 0.782(4) -0.3479(8) -0.0785(5) 0.079(7) Uani 0.17(2) 1 d . U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O3 2.300(6) . ?
Dy1 O9 2.336(7) . ?
Dy1 O2 2.339(6) 2_654 ?
Dy1 O6 2.350(6) . ?
Dy1 O8 2.353(6) . ?
Dy1 O4 2.365(7) . ?
Dy1 O5 2.377(7) . ?
Dy1 O7 2.391(6) . ?
Co1 O12 2.016(8) . ?
Co1 O13 2.065(9) . ?
Co1 O11 2.074(7) . ?
Co1 O14 2.078(9) . ?
Co1 N1 2.093(9) . ?
Co1 N6 2.151(8) . ?
O13 C21 1.225(14) . ?
O13 Co1A 1.52(4) . ?
C8 C10 1.363(13) . ?
C8 C9 1.389(13) . ?
C8 C7 1.482(11) . ?
C11 C12 1.345(15) . ?
C11 C9 1.391(12) . ?
C11 H11 0.9300 . ?
C9 H9 0.9300 . ?
C12 N1 1.362(13) . ?
C12 H12 0.9300 . ?
O4 C43 1.270(11) . ?
O3 C41 1.252(12) . ?
O8 C38 1.241(11) . ?
O6 C46 1.259(12) . ?
O11 C14 1.261(12) . ?
O11 Co1A 2.257(17) . ?
O7 C36 1.226(11) . ?
C10 N1 1.359(10) . ?
C10 H10 0.9300 . ?
O9 N4 1.300(9) . ?
F16 C35 1.296(11) . ?
O5 C48 1.230(12) . ?
F19 C40 1.329(13) . ?
C43 C42 1.395(13) . ?
C43 C44 1.533(15) . ?
F20 C40 1.288(13) . ?
F6 C13 1.286(13) . ?
O14 C19 1.202(15) . ?
O14 Co1A 1.742(17) . ?
C36 C37 1.404(12) . ?
C36 C35 1.532(13) . ?
N6 C23 1.338(11) . ?
N6 C24 1.343(11) . ?
N6 Co1A 2.16(2) . ?
O12 C16 1.281(12) . ?
F22 C44 1.337(12) . ?
F26 C45 1.318(13) . ?
C38 C37 1.379(13) . ?
C38 C39 1.536(12) . ?
N5 O10 1.274(10) . ?
N5 C28 1.374(11) . ?
N5 C33 1.492(13) . ?
C41 C42 1.387(15) . ?
C41 C40 1.532(12) . ?
F15 C39 1.277(12) . ?
C26 C27 1.386(12) . ?
C26 C23 1.393(13) . ?
C26 H26 0.9300 . ?
F5 C13 1.281(13) . ?
C24 C25 1.397(12) . ?
C24 H24 0.9300 . ?
N4 C28 1.339(11) . ?
N4 C30 1.504(11) . ?
F18 C35 1.355(16) . ?
F17 C35 1.304(14) . ?
C25 C27 1.401(12) . ?
C25 C28 1.453(12) . ?
C15 C16 1.378(15) . ?
C15 C14 1.390(14) . ?
C15 H15 0.9300 . ?
C23 H23 0.9300 . ?
F30 C49 1.343(16) . ?
C27 H27 0.9300 . ?
F14 C39 1.283(14) . ?
C39 F13 1.299(13) . ?
C42 H42 0.9300 . ?
F27 C45 1.311(15) . ?
C44 F23 1.302(11) . ?
C44 F24 1.315(12) . ?
C30 C31 1.530(17) . ?
C30 C29 1.531(17) . ?
C30 C33 1.553(15) . ?
C45 F25 1.309(13) . ?
C45 C46 1.545(15) . ?
C13 F4 1.288(17) . ?
C13 C14 1.501(16) . ?
C33 C32 1.492(18) . ?
C33 C34 1.523(15) . ?
F28 C49 1.288(16) . ?
C16 C17 1.576(17) . ?
F21 C40 1.316(14) . ?
C48 C47 1.423(15) . ?
C48 C49 1.569(16) . ?
F1 C17 1.349(15) . ?
F2 C17 1.209(17) . ?
C37 H37 0.9300 . ?
C47 C46 1.365(15) . ?
C47 H47 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
F29 C49 1.303(16) . ?
C17 F3 1.315(19) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
O1 N2 1.280(10) . ?
N3 O2 1.311(9) . ?
N3 C7 1.313(11) . ?
N3 C2 1.508(10) . ?
N2 C7 1.343(11) . ?
N2 C5 1.500(11) . ?
C2 C1 1.503(13) . ?
C2 C3 1.540(13) . ?
C2 C5 1.553(14) . ?
C5 C4 1.512(13) . ?
C5 C6 1.540(13) . ?
C21 C20 1.407(17) . ?
C21 C22 1.50(2) . ?
C21 Co1A 2.24(5) . ?
C19 C20 1.407(18) . ?
C19 C18 1.55(3) . ?
C19 Co1A 2.35(4) . ?
O2 Dy1 2.339(6) 2_644 ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
F8 C18 1.37(3) . ?
F12 C22 1.32(2) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
F9 C18 1.33(3) . ?
F7 C18 1.31(2) . ?
C20 H20 0.9300 . ?
C22 F10 1.25(2) . ?
C22 F11 1.38(2) . ?
C22 F12A 1.43(4) . ?
F10 F12A 1.42(4) . ?
C51 C50 1.65(3) . ?
C50 C52 1.81(3) . ?

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 O9 89.7(2) . . ?
O3 Dy1 O2 98.5(2) . 2_654 ?
O9 Dy1 O2 139.4(2) . 2_654 ?
O3 Dy1 O6 147.7(2) . . ?
O9 Dy1 O6 77.1(2) . . ?
O2 Dy1 O6 75.0(2) 2_654 . ?
O3 Dy1 O8 138.7(2) . . ?
O9 Dy1 O8 104.5(2) . . ?
O2 Dy1 O8 95.3(2) 2_654 . ?
O6 Dy1 O8 73.6(2) . . ?
O3 Dy1 O4 73.8(2) . . ?
O9 Dy1 O4 146.2(2) . . ?
O2 Dy1 O4 73.4(2) 2_654 . ?
O6 Dy1 O4 131.0(2) . . ?
O8 Dy1 O4 73.2(2) . . ?
O3 Dy1 O5 74.8(2) . . ?
O9 Dy1 O5 73.1(2) . . ?
O2 Dy1 O5 70.9(2) 2_654 . ?
O6 Dy1 O5 73.2(2) . . ?
O8 Dy1 O5 146.3(2) . . ?
O4 Dy1 O5 127.5(2) . . ?
O3 Dy1 O7 75.6(2) . . ?
O9 Dy1 O7 72.9(2) . . ?
O2 Dy1 O7 147.7(2) 2_654 . ?
O6 Dy1 O7 126.1(2) . . ?
O8 Dy1 O7 72.2(2) . . ?
O4 Dy1 O7 74.5(2) . . ?
O5 Dy1 O7 134.4(2) . . ?
O12 Co1 O13 174.2(3) . . ?
O12 Co1 O11 88.9(3) . . ?
O13 Co1 O11 87.9(3) . . ?
O12 Co1 O14 86.1(3) . . ?
O13 Co1 O14 88.8(4) . . ?
O11 Co1 O14 85.3(3) . . ?
O12 Co1 N1 95.1(4) . . ?
O13 Co1 N1 90.0(3) . . ?
O11 Co1 N1 93.6(3) . . ?
O14 Co1 N1 178.4(3) . . ?
O12 Co1 N6 91.9(3) . . ?
O13 Co1 N6 90.6(4) . . ?
O11 Co1 N6 172.5(4) . . ?
O14 Co1 N6 87.3(3) . . ?
N1 Co1 N6 93.8(3) . . ?
C21 O13 Co1A 108.6(16) . . ?
C21 O13 Co1 123.8(7) . . ?
C10 C8 C9 118.7(8) . . ?
C10 C8 C7 120.7(8) . . ?
C9 C8 C7 120.5(8) . . ?
C12 C11 C9 118.8(10) . . ?
C12 C11 H11 120.6 . . ?
C9 C11 H11 120.6 . . ?
C8 C9 C11 119.1(9) . . ?
C8 C9 H9 120.5 . . ?
C11 C9 H9 120.5 . . ?
C11 C12 N1 123.7(9) . . ?
C11 C12 H12 118.1 . . ?
N1 C12 H12 118.1 . . ?
C43 O4 Dy1 132.1(6) . . ?
C41 O3 Dy1 133.7(6) . . ?
C38 O8 Dy1 133.3(5) . . ?
C46 O6 Dy1 133.7(7) . . ?
C14 O11 Co1 121.3(6) . . ?
C14 O11 Co1A 126.8(8) . . ?
C36 O7 Dy1 132.6(6) . . ?
N1 C10 C8 123.0(9) . . ?
N1 C10 H10 118.5 . . ?
C8 C10 H10 118.5 . . ?
N4 O9 Dy1 139.1(6) . . ?
C10 N1 C12 116.6(8) . . ?
C10 N1 Co1 123.7(7) . . ?
C12 N1 Co1 119.5(6) . . ?
C48 O5 Dy1 133.5(6) . . ?
O4 C43 C42 127.0(10) . . ?
O4 C43 C44 113.7(8) . . ?
C42 C43 C44 119.3(9) . . ?
C19 O14 Co1A 104.2(18) . . ?
C19 O14 Co1 123.0(8) . . ?
O7 C36 C37 127.3(9) . . ?
O7 C36 C35 115.6(8) . . ?
C37 C36 C35 117.1(9) . . ?
C23 N6 C24 118.5(8) . . ?
C23 N6 Co1 119.1(6) . . ?
C24 N6 Co1 121.8(6) . . ?
C23 N6 Co1A 123.3(7) . . ?
C24 N6 Co1A 111.3(10) . . ?
C16 O12 Co1 121.9(8) . . ?
O8 C38 C37 128.3(8) . . ?
O8 C38 C39 114.4(8) . . ?
C37 C38 C39 117.3(8) . . ?
O10 N5 C28 124.7(8) . . ?
O10 N5 C33 123.4(8) . . ?
C28 N5 C33 111.6(8) . . ?
O3 C41 C42 128.7(8) . . ?
O3 C41 C40 113.8(9) . . ?
C42 C41 C40 117.4(10) . . ?
C27 C26 C23 119.9(8) . . ?
C27 C26 H26 120.1 . . ?
C23 C26 H26 120.1 . . ?
N6 C24 C25 122.4(8) . . ?
N6 C24 H24 118.8 . . ?
C25 C24 H24 118.8 . . ?
O9 N4 C28 125.6(7) . . ?
O9 N4 C30 121.1(7) . . ?
C28 N4 C30 112.9(7) . . ?
C24 C25 C27 119.2(8) . . ?
C24 C25 C28 121.1(8) . . ?
C27 C25 C28 119.7(8) . . ?
C16 C15 C14 121.5(9) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
N6 C23 C26 122.4(8) . . ?
N6 C23 H23 118.8 . . ?
C26 C23 H23 118.8 . . ?
C26 C27 C25 117.6(8) . . ?
C26 C27 H27 121.2 . . ?
C25 C27 H27 121.2 . . ?
F15 C39 F14 109.2(11) . . ?
F15 C39 F13 106.4(10) . . ?
F14 C39 F13 103.4(10) . . ?
F15 C39 C38 114.5(9) . . ?
F14 C39 C38 111.7(9) . . ?
F13 C39 C38 110.9(10) . . ?
N4 C28 N5 107.6(8) . . ?
N4 C28 C25 127.3(8) . . ?
N5 C28 C25 125.0(8) . . ?
C41 C42 C43 121.4(9) . . ?
C41 C42 H42 119.3 . . ?
C43 C42 H42 119.3 . . ?
F23 C44 F24 109.8(9) . . ?
F23 C44 F22 106.8(10) . . ?
F24 C44 F22 104.1(9) . . ?
F23 C44 C43 113.8(8) . . ?
F24 C44 C43 112.0(9) . . ?
F22 C44 C43 109.7(8) . . ?
N4 C30 C31 105.9(9) . . ?
N4 C30 C29 107.6(9) . . ?
C31 C30 C29 114.0(11) . . ?
N4 C30 C33 99.9(8) . . ?
C31 C30 C33 114.1(10) . . ?
C29 C30 C33 113.8(11) . . ?
F25 C45 F27 107.3(11) . . ?
F25 C45 F26 106.6(9) . . ?
F27 C45 F26 105.0(11) . . ?
F25 C45 C46 113.3(11) . . ?
F27 C45 C46 113.1(9) . . ?
F26 C45 C46 111.0(10) . . ?
F5 C13 F6 108.6(11) . . ?
F5 C13 F4 99.7(12) . . ?
F6 C13 F4 102.2(12) . . ?
F5 C13 C14 118.2(11) . . ?
F6 C13 C14 116.5(9) . . ?
F4 C13 C14 109.1(12) . . ?
O11 C14 C15 129.0(10) . . ?
O11 C14 C13 114.6(9) . . ?
C15 C14 C13 116.4(9) . . ?
N5 C33 C32 104.9(9) . . ?
N5 C33 C34 109.8(10) . . ?
C32 C33 C34 109.0(10) . . ?
N5 C33 C30 101.0(8) . . ?
C32 C33 C30 116.6(12) . . ?
C34 C33 C30 114.6(10) . . ?
O12 C16 C15 129.6(10) . . ?
O12 C16 C17 109.1(10) . . ?
C15 C16 C17 121.3(10) . . ?
O5 C48 C47 128.2(9) . . ?
O5 C48 C49 112.0(11) . . ?
C47 C48 C49 119.7(11) . . ?
C38 C37 C36 121.5(9) . . ?
C38 C37 H37 119.3 . . ?
C36 C37 H37 119.3 . . ?
C46 C47 C48 121.1(9) . . ?
C46 C47 H47 119.5 . . ?
C48 C47 H47 119.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O6 C46 C47 128.8(10) . . ?
O6 C46 C45 111.8(10) . . ?
C47 C46 C45 119.4(10) . . ?
F2 C17 F3 109.9(17) . . ?
F2 C17 F1 104.6(13) . . ?
F3 C17 F1 109.8(13) . . ?
F2 C17 C16 111.2(13) . . ?
F3 C17 C16 113.0(13) . . ?
F1 C17 C16 108.0(13) . . ?
F20 C40 F21 107.4(10) . . ?
F20 C40 F19 109.1(11) . . ?
F21 C40 F19 104.1(10) . . ?
F20 C40 C41 112.3(9) . . ?
F21 C40 C41 112.6(10) . . ?
F19 C40 C41 111.1(9) . . ?
F16 C35 F17 111.6(11) . . ?
F16 C35 F18 105.0(10) . . ?
F17 C35 F18 105.3(9) . . ?
F16 C35 C36 111.9(8) . . ?
F17 C35 C36 114.3(9) . . ?
F18 C35 C36 108.1(10) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
F28 C49 F29 109.4(16) . . ?
F28 C49 F30 106.3(11) . . ?
F29 C49 F30 109.9(11) . . ?
F28 C49 C48 109.3(11) . . ?
F29 C49 C48 110.4(11) . . ?
F30 C49 C48 111.4(13) . . ?
O2 N3 C7 126.6(7) . . ?
O2 N3 C2 119.9(7) . . ?
C7 N3 C2 112.4(7) . . ?
O1 N2 C7 125.9(7) . . ?
O1 N2 C5 122.0(7) . . ?
C7 N2 C5 111.8(8) . . ?
C1 C2 N3 109.0(7) . . ?
C1 C2 C3 112.6(8) . . ?
N3 C2 C3 103.8(7) . . ?
C1 C2 C5 116.0(8) . . ?
N3 C2 C5 99.8(7) . . ?
C3 C2 C5 114.0(8) . . ?
N2 C5 C4 107.0(7) . . ?
N2 C5 C6 109.9(8) . . ?
C4 C5 C6 112.1(8) . . ?
N2 C5 C2 100.3(7) . . ?
C4 C5 C2 112.6(9) . . ?
C6 C5 C2 114.1(8) . . ?
N3 C7 N2 109.1(7) . . ?
N3 C7 C8 126.2(8) . . ?
N2 C7 C8 124.6(8) . . ?
O13 C21 C20 130.1(11) . . ?
O13 C21 C22 112.4(12) . . ?
C20 C21 C22 117.5(13) . . ?
O13 C21 Co1A 40.1(7) . . ?
C20 C21 Co1A 90.0(9) . . ?
C22 C21 Co1A 152.5(12) . . ?
O14 C19 C20 131.7(13) . . ?
O14 C19 C18 109.3(14) . . ?
C20 C19 C18 118.2(15) . . ?
O14 C19 Co1A 46.0(11) . . ?
C20 C19 Co1A 85.7(13) . . ?
C18 C19 Co1A 154.4(16) . . ?
N3 O2 Dy1 136.3(5) . 2_644 ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C19 C20 C21 119.7(13) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
F7 C18 F9 106(2) . . ?
F7 C18 F8 106(2) . . ?
F9 C18 F8 109(2) . . ?
F7 C18 C19 112(2) . . ?
F9 C18 C19 116(2) . . ?
F8 C18 C19 108.2(18) . . ?
F10 C22 F12 116.9(18) . . ?
F10 C22 F11 89.1(16) . . ?
F12 C22 F11 97.0(15) . . ?
F10 C22 F12A 63.4(17) . . ?
F11 C22 F12A 136.0(18) . . ?
F10 C22 C21 119.2(16) . . ?
F12 C22 C21 116.6(15) . . ?
F11 C22 C21 110.6(17) . . ?
F12A C22 C21 112.7(18) . . ?
C22 F10 F12A 64.6(16) . . ?
C51 C50 C52 111.7(18) . . ?
F10 F12A C22 52.0(16) . . ?
O13 Co1A O14 125(3) . . ?
O13 Co1A N6 107.7(7) . . ?
O14 Co1A N6 96.3(7) . . ?
O13 Co1A C21 31.2(11) . . ?
O14 Co1A C21 94(2) . . ?
N6 Co1A C21 118.3(14) . . ?
O13 Co1A O11 97.1(9) . . ?
O14 Co1A O11 88.4(5) . . ?
N6 Co1A O11 145(3) . . ?
C21 Co1A O11 95.4(12) . . ?
O13 Co1A C19 95(2) . . ?
O14 Co1A C19 29.8(8) . . ?
N6 Co1A C19 110.6(9) . . ?
C21 Co1A C19 64.1(14) . . ?
O11 Co1A C19 90.2(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
C10 C8 C9 C11 0.6(12) . . . . ?
C7 C8 C9 C11 -175.5(8) . . . . ?
C12 C11 C9 C8 -1.6(13) . . . . ?
C9 C11 C12 N1 1.1(14) . . . . ?
C9 C8 C10 N1 1.0(12) . . . . ?
C7 C8 C10 N1 177.2(7) . . . . ?
C8 C10 N1 C12 -1.6(12) . . . . ?
C8 C10 N1 Co1 173.5(6) . . . . ?
C11 C12 N1 C10 0.5(13) . . . . ?
C11 C12 N1 Co1 -174.8(7) . . . . ?
Dy1 O4 C43 C42 -13.8(13) . . . . ?
Dy1 O4 C43 C44 166.9(6) . . . . ?
Dy1 O7 C36 C37 -18.8(16) . . . . ?
Dy1 O7 C36 C35 162.7(8) . . . . ?
Dy1 O8 C38 C37 15.3(16) . . . . ?
Dy1 O8 C38 C39 -164.2(7) . . . . ?
Dy1 O3 C41 C42 12.5(14) . . . . ?
Dy1 O3 C41 C40 -163.9(6) . . . . ?
C23 N6 C24 C25 -1.4(14) . . . . ?
Co1 N6 C24 C25 -172.7(7) . . . . ?
Co1A N6 C24 C25 -153.3(13) . . . . ?
Dy1 O9 N4 C28 -72.7(12) . . . . ?
Dy1 O9 N4 C30 115.1(9) . . . . ?
N6 C24 C25 C27 1.0(14) . . . . ?
N6 C24 C25 C28 178.5(9) . . . . ?
C24 N6 C23 C26 1.0(15) . . . . ?
Co1 N6 C23 C26 172.5(8) . . . . ?
Co1A N6 C23 C26 149.3(17) . . . . ?
C27 C26 C23 N6 -0.1(16) . . . . ?
C23 C26 C27 C25 -0.3(15) . . . . ?
C24 C25 C27 C26 -0.1(14) . . . . ?
C28 C25 C27 C26 -177.7(9) . . . . ?
O8 C38 C39 F15 -157.2(11) . . . . ?
C37 C38 C39 F15 23.3(16) . . . . ?
O8 C38 C39 F14 78.0(13) . . . . ?
C37 C38 C39 F14 -101.5(12) . . . . ?
O8 C38 C39 F13 -36.8(14) . . . . ?
C37 C38 C39 F13 143.7(11) . . . . ?
O9 N4 C28 N5 178.0(9) . . . . ?
C30 N4 C28 N5 -9.3(12) . . . . ?
O9 N4 C28 C25 -6.6(16) . . . . ?
C30 N4 C28 C25 166.2(10) . . . . ?
O10 N5 C28 N4 176.7(10) . . . . ?
C33 N5 C28 N4 -9.4(12) . . . . ?
O10 N5 C28 C25 1.1(17) . . . . ?
C33 N5 C28 C25 175.0(10) . . . . ?
C24 C25 C28 N4 156.3(10) . . . . ?
C27 C25 C28 N4 -26.2(15) . . . . ?
C24 C25 C28 N5 -29.0(15) . . . . ?
C27 C25 C28 N5 148.5(10) . . . . ?
O3 C41 C42 C43 2.4(15) . . . . ?
C40 C41 C42 C43 178.7(8) . . . . ?
O4 C43 C42 C41 -1.3(14) . . . . ?
C44 C43 C42 C41 177.9(8) . . . . ?
O4 C43 C44 F23 -173.6(9) . . . . ?
C42 C43 C44 F23 7.1(13) . . . . ?
O4 C43 C44 F24 -48.4(11) . . . . ?
C42 C43 C44 F24 132.3(9) . . . . ?
O4 C43 C44 F22 66.8(10) . . . . ?
C42 C43 C44 F22 -112.5(9) . . . . ?
O9 N4 C30 C31 76.8(11) . . . . ?
C28 N4 C30 C31 -96.3(10) . . . . ?
O9 N4 C30 C29 -45.4(13) . . . . ?
C28 N4 C30 C29 141.5(10) . . . . ?
O9 N4 C30 C33 -164.4(9) . . . . ?
C28 N4 C30 C33 22.5(12) . . . . ?
Co1 O11 C14 C15 16(2) . . . . ?
Co1A O11 C14 C15 39(3) . . . . ?
Co1 O11 C14 C13 -163.0(9) . . . . ?
Co1A O11 C14 C13 -140.3(18) . . . . ?
C16 C15 C14 O11 6(2) . . . . ?
C16 C15 C14 C13 -174.9(13) . . . . ?
F5 C13 C14 O11 -167.2(13) . . . . ?
F6 C13 C14 O11 -35.1(18) . . . . ?
F4 C13 C14 O11 79.9(15) . . . . ?
F5 C13 C14 C15 13.6(19) . . . . ?
F6 C13 C14 C15 145.8(13) . . . . ?
F4 C13 C14 C15 -99.2(16) . . . . ?
O10 N5 C33 C32 75.0(14) . . . . ?
C28 N5 C33 C32 -99.0(11) . . . . ?
O10 N5 C33 C34 -42.0(15) . . . . ?
C28 N5 C33 C34 144.0(10) . . . . ?
O10 N5 C33 C30 -163.4(10) . . . . ?
C28 N5 C33 C30 22.6(12) . . . . ?
N4 C30 C33 N5 -24.8(11) . . . . ?
C31 C30 C33 N5 87.7(11) . . . . ?
C29 C30 C33 N5 -139.2(10) . . . . ?
N4 C30 C33 C32 88.2(10) . . . . ?
C31 C30 C33 C32 -159.3(10) . . . . ?
C29 C30 C33 C32 -26.1(13) . . . . ?
N4 C30 C33 C34 -142.7(10) . . . . ?
C31 C30 C33 C34 -30.2(14) . . . . ?
C29 C30 C33 C34 102.9(13) . . . . ?
Co1 O12 C16 C15 -15(2) . . . . ?
Co1 O12 C16 C17 163.6(9) . . . . ?
C14 C15 C16 O12 -7(3) . . . . ?
C14 C15 C16 C17 174.2(14) . . . . ?
Dy1 O5 C48 C47 7.6(16) . . . . ?
Dy1 O5 C48 C49 -174.6(7) . . . . ?
O8 C38 C37 C36 1.9(17) . . . . ?
C39 C38 C37 C36 -178.6(10) . . . . ?
O7 C36 C37 C38 0.1(17) . . . . ?
C35 C36 C37 C38 178.6(10) . . . . ?
O5 C48 C47 C46 0.5(18) . . . . ?
C49 C48 C47 C46 -177.2(10) . . . . ?
Dy1 O6 C46 C47 -11.5(17) . . . . ?
Dy1 O6 C46 C45 170.2(7) . . . . ?
C48 C47 C46 O6 1.4(18) . . . . ?
C48 C47 C46 C45 179.6(10) . . . . ?
F25 C45 C46 O6 168.5(10) . . . . ?
F27 C45 C46 O6 46.1(13) . . . . ?
F26 C45 C46 O6 -71.7(12) . . . . ?
F25 C45 C46 C47 -10.1(16) . . . . ?
F27 C45 C46 C47 -132.4(11) . . . . ?
F26 C45 C46 C47 109.8(12) . . . . ?
O12 C16 C17 F2 -67.2(18) . . . . ?
C15 C16 C17 F2 111.9(17) . . . . ?
O12 C16 C17 F3 56.9(18) . . . . ?
C15 C16 C17 F3 -124.0(17) . . . . ?
O12 C16 C17 F1 178.6(12) . . . . ?
C15 C16 C17 F1 -2(2) . . . . ?
O3 C41 C40 F20 79.8(12) . . . . ?
C42 C41 C40 F20 -97.1(12) . . . . ?
O3 C41 C40 F21 -159.0(10) . . . . ?
C42 C41 C40 F21 24.2(14) . . . . ?
O3 C41 C40 F19 -42.7(13) . . . . ?
C42 C41 C40 F19 140.5(10) . . . . ?
O7 C36 C35 F16 -35.4(16) . . . . ?
C37 C36 C35 F16 145.9(11) . . . . ?
O7 C36 C35 F17 -163.5(10) . . . . ?
C37 C36 C35 F17 17.8(16) . . . . ?
O7 C36 C35 F18 79.6(11) . . . . ?
C37 C36 C35 F18 -99.0(11) . . . . ?
O5 C48 C49 F28 -56.9(15) . . . . ?
C47 C48 C49 F28 121.1(13) . . . . ?
O5 C48 C49 F29 63.5(15) . . . . ?
C47 C48 C49 F29 -118.5(14) . . . . ?
O5 C48 C49 F30 -174.1(10) . . . . ?
C47 C48 C49 F30 3.9(16) . . . . ?
O2 N3 C2 C1 -46.3(11) . . . . ?
C7 N3 C2 C1 144.8(8) . . . . ?
O2 N3 C2 C3 73.9(9) . . . . ?
C7 N3 C2 C3 -95.1(9) . . . . ?
O2 N3 C2 C5 -168.3(7) . . . . ?
C7 N3 C2 C5 22.7(9) . . . . ?
O1 N2 C5 C4 77.0(10) . . . . ?
C7 N2 C5 C4 -97.0(9) . . . . ?
O1 N2 C5 C6 -44.9(11) . . . . ?
C7 N2 C5 C6 141.1(8) . . . . ?
O1 N2 C5 C2 -165.4(8) . . . . ?
C7 N2 C5 C2 20.6(9) . . . . ?
C1 C2 C5 N2 -140.5(7) . . . . ?
N3 C2 C5 N2 -23.6(7) . . . . ?
C3 C2 C5 N2 86.3(8) . . . . ?
C1 C2 C5 C4 -27.1(10) . . . . ?
N3 C2 C5 C4 89.8(8) . . . . ?
C3 C2 C5 C4 -160.3(7) . . . . ?
C1 C2 C5 C6 102.1(10) . . . . ?
N3 C2 C5 C6 -141.0(8) . . . . ?
C3 C2 C5 C6 -31.1(11) . . . . ?
O2 N3 C7 N2 -178.8(7) . . . . ?
C2 N3 C7 N2 -10.8(10) . . . . ?
O2 N3 C7 C8 -1.0(13) . . . . ?
C2 N3 C7 C8 167.1(7) . . . . ?
O1 N2 C7 N3 179.1(8) . . . . ?
C5 N2 C7 N3 -7.2(10) . . . . ?
O1 N2 C7 C8 1.2(13) . . . . ?
C5 N2 C7 C8 174.9(7) . . . . ?
C10 C8 C7 N3 151.4(8) . . . . ?
C9 C8 C7 N3 -32.5(12) . . . . ?
C10 C8 C7 N2 -31.1(12) . . . . ?
C9 C8 C7 N2 145.0(9) . . . . ?
Co1A O13 C21 C20 2(2) . . . . ?
Co1 O13 C21 C20 -7(2) . . . . ?
Co1A O13 C21 C22 179.7(13) . . . . ?
Co1 O13 C21 C22 171.0(11) . . . . ?
Co1A O14 C19 C20 -2(2) . . . . ?
Co1 O14 C19 C20 7(3) . . . . ?
Co1A O14 C19 C18 -171.7(14) . . . . ?
Co1 O14 C19 C18 -162.7(12) . . . . ?
C7 N3 O2 Dy1 -83.0(10) . . . 2_644 ?
C2 N3 O2 Dy1 109.8(7) . . . 2_644 ?
O14 C19 C20 C21 8(3) . . . . ?
C18 C19 C20 C21 176.8(17) . . . . ?
Co1A C19 C20 C21 6.4(16) . . . . ?
O13 C21 C20 C19 -8(3) . . . . ?
C22 C21 C20 C19 174.5(16) . . . . ?
Co1A C21 C20 C19 -6.7(17) . . . . ?
O14 C19 C18 F7 -177.9(19) . . . . ?
C20 C19 C18 F7 11(3) . . . . ?
Co1A C19 C18 F7 168(2) . . . . ?
O14 C19 C18 F9 60(3) . . . . ?
C20 C19 C18 F9 -111(2) . . . . ?
Co1A C19 C18 F9 46(4) . . . . ?
O14 C19 C18 F8 -62(2) . . . . ?
C20 C19 C18 F8 126.8(19) . . . . ?
Co1A C19 C18 F8 -76(4) . . . . ?
O13 C21 C22 F10 171.6(18) . . . . ?
C20 C21 C22 F10 -10(3) . . . . ?
Co1A C21 C22 F10 172(2) . . . . ?
O13 C21 C22 F12 22(2) . . . . ?
C20 C21 C22 F12 -159.9(17) . . . . ?
O13 C21 C22 F11 -87.4(18) . . . . ?
C20 C21 C22 F11 90.6(19) . . . . ?
Co1A C21 C22 F11 -87(3) . . . . ?
O13 C21 C22 F12A 100(2) . . . . ?
C20 C21 C22 F12A -82(3) . . . . ?
Co1A C21 C22 F12A 101(3) . . . . ?
F11 C22 F10 F12A 144.3(19) . . . . ?
C21 C22 F10 F12A -102(2) . . . . ?
F11 C22 F12A F10 -57(3) . . . . ?
C21 C22 F12A F10 112.5(19) . . . . ?
C21 O13 Co1A O14 4.3(14) . . . . ?
C21 O13 Co1A N6 115.7(17) . . . . ?
C21 O13 Co1A O11 -88.8(16) . . . . ?
C21 O13 Co1A C19 2.1(11) . . . . ?
C19 O14 Co1A O13 -4.4(15) . . . . ?
C19 O14 Co1A N6 -121.3(17) . . . . ?
C19 O14 Co1A C21 -2.2(12) . . . . ?
C19 O14 Co1A O11 93.1(16) . . . . ?

_refine_diff_density_max         1.247
_refine_diff_density_min         -1.459
_refine_diff_density_rms         0.134



