# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 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_compound1
_database_code_depnum_ccdc_archive 'CCDC 1539761'
_audit_update_record             
;
2017-03-23 deposited with the CCDC.
2017-05-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37.50 H41 Br Dy F18 N4 O9'
_chemical_formula_weight         1276.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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                   11.5622(4)
_cell_length_b                   13.0505(5)
_cell_length_c                   18.3593(8)
_cell_angle_alpha                80.656(2)
_cell_angle_beta                 83.118(2)
_cell_angle_gamma                68.474(2)
_cell_volume                     2537.38(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9944
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      19.63

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_F_000             1258
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    2.377
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6457
_exptl_absorpt_correction_T_max  0.7454
__exptl_absorpt_process_details  'SADABS V2014/5 (Bruker AXS Inc.)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            42575
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.142
_diffrn_reflns_theta_max         19.692
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.492
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.492
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.492
_reflns_number_total             4522
_reflns_number_gt                3974
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Instrument Service v4.2.4'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0339P)²+5.2204P] 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         4522
_refine_ls_number_parameters     714
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0290
_refine_ls_wR_factor_ref         0.0741
_refine_ls_wR_factor_gt          0.0679
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.085
_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
C1 C 0.6166(6) 0.1498(5) 0.0446(4) 0.0526(17) Uani 1 1 d . . . . .
C2 C 0.5007(6) 0.1688(5) 0.0232(3) 0.0446(16) Uani 1 1 d . . . . .
H2 H 0.4852 0.1862 -0.0267 0.054 Uiso 1 1 calc R U . . .
C3 C 0.4052(5) 0.1623(5) 0.0758(3) 0.0376(15) Uani 1 1 d . . . . .
C4 C 0.4276(5) 0.1343(5) 0.1515(3) 0.0412(15) Uani 1 1 d . . . . .
C5 C 0.5495(6) 0.1149(5) 0.1715(3) 0.0468(16) Uani 1 1 d . . . . .
C6 C 0.6421(6) 0.1226(5) 0.1183(4) 0.0567(18) Uani 1 1 d . . . . .
H6 H 0.7216 0.1095 0.1320 0.068 Uiso 1 1 calc R U . . .
C7 C 0.5726(6) 0.0880(6) 0.2520(3) 0.0588(19) Uani 1 1 d . . . . .
H7A H 0.5186 0.1497 0.2774 0.071 Uiso 1 1 calc R U . . .
H7B H 0.6581 0.0793 0.2579 0.071 Uiso 1 1 calc R U . . .
C8 C 0.5654(7) -0.0321(7) 0.3687(4) 0.087(2) Uani 1 1 d . . . . .
H8A H 0.5135 0.0340 0.3895 0.130 Uiso 1 1 calc R U . . .
H8B H 0.6509 -0.0475 0.3771 0.130 Uiso 1 1 calc R U . . .
H8C H 0.5413 -0.0934 0.3916 0.130 Uiso 1 1 calc R U . . .
C9 C 0.6309(6) -0.1156(6) 0.2510(4) 0.074(2) Uani 1 1 d . . . . .
H9A H 0.7172 -0.1333 0.2607 0.089 Uiso 1 1 calc R U . . .
H9B H 0.6242 -0.0985 0.1979 0.089 Uiso 1 1 calc R U . . .
C10 C 0.5935(8) -0.2153(7) 0.2789(5) 0.094(3) Uani 1 1 d . . . . .
H10A H 0.6366 -0.2736 0.2481 0.113 Uiso 1 1 calc R U . . .
H10B H 0.6191 -0.2434 0.3290 0.113 Uiso 1 1 calc R U . . .
C11 C 0.4196(10) -0.1671(8) 0.2032(6) 0.124(3) Uani 1 1 d . . . . .
H11A H 0.3310 -0.1489 0.2055 0.186 Uiso 1 1 calc R U . . .
H11B H 0.4602 -0.2322 0.1789 0.186 Uiso 1 1 calc R U . . .
H11C H 0.4404 -0.1062 0.1760 0.186 Uiso 1 1 calc R U . . .
C12 C 0.4244(11) -0.2766(9) 0.3222(6) 0.145(4) Uani 1 1 d . . . . .
H12A H 0.4661 -0.3447 0.3013 0.218 Uiso 1 1 calc R U . . .
H12B H 0.3359 -0.2570 0.3218 0.218 Uiso 1 1 calc R U . . .
H12C H 0.4468 -0.2860 0.3721 0.218 Uiso 1 1 calc R U . . .
C13 C 0.2831(6) 0.1875(5) 0.0503(3) 0.0381(15) Uani 1 1 d . . . . .
C14 C 0.1302(5) 0.2296(5) -0.0368(3) 0.0505(17) Uani 1 1 d . . . . .
C15 C 0.0846(6) 0.1626(6) -0.0796(4) 0.070(2) Uani 1 1 d . . . . .
H15A H 0.0965 0.0908 -0.0519 0.105 Uiso 1 1 calc R U . . .
H15B H 0.1310 0.1538 -0.1266 0.105 Uiso 1 1 calc R U . . .
H15C H -0.0023 0.2009 -0.0872 0.105 Uiso 1 1 calc R U . . .
C16 C 0.1349(6) 0.3353(6) -0.0843(4) 0.071(2) Uani 1 1 d . . . . .
H16A H 0.0530 0.3803 -0.0996 0.106 Uiso 1 1 calc R U . . .
H16B H 0.1908 0.3163 -0.1271 0.106 Uiso 1 1 calc R U . . .
H16C H 0.1637 0.3759 -0.0561 0.106 Uiso 1 1 calc R U . . .
C17 C 0.0655(5) 0.2476(5) 0.0413(3) 0.0502(17) Uani 1 1 d . . . . .
C18 C -0.0401(6) 0.3580(6) 0.0459(4) 0.080(2) Uani 1 1 d . . . . .
H18A H -0.0733 0.3629 0.0963 0.121 Uiso 1 1 calc R U . . .
H18B H -0.1046 0.3635 0.0154 0.121 Uiso 1 1 calc R U . . .
H18C H -0.0094 0.4174 0.0290 0.121 Uiso 1 1 calc R U . . .
C19 C 0.0254(6) 0.1534(6) 0.0798(4) 0.070(2) Uani 1 1 d . . . . .
H19A H 0.0011 0.1637 0.1307 0.104 Uiso 1 1 calc R U . . .
H19B H 0.0934 0.0842 0.0769 0.104 Uiso 1 1 calc R U . . .
H19C H -0.0439 0.1526 0.0561 0.104 Uiso 1 1 calc R U . . .
C20 C 0.2496(13) -0.0495(11) 0.4706(5) 0.079(2) Uani 1 1 d . . . . .
C21 C 0.2063(7) 0.0013(6) 0.3925(3) 0.0537(18) Uani 1 1 d . . . . .
C22 C 0.1142(6) -0.0293(6) 0.3695(4) 0.0632(19) Uani 1 1 d . . . . .
H22 H 0.0794 -0.0746 0.4016 0.076 Uiso 1 1 calc R U . . .
C23 C 0.0749(6) 0.0085(6) 0.2984(4) 0.0553(18) Uani 1 1 d . . . . .
C24 C -0.0153(10) -0.0376(8) 0.2735(6) 0.098(3) Uani 1 1 d . . . . .
C25 C -0.0636(12) 0.3222(10) 0.4829(5) 0.108(3) Uani 1 1 d . . . . .
C26 C -0.0516(9) 0.3024(6) 0.4023(4) 0.070(2) Uani 1 1 d . . . . .
C27 C -0.1550(8) 0.3422(7) 0.3620(5) 0.086(2) Uani 1 1 d . . . . .
H27 H -0.2328 0.3767 0.3851 0.103 Uiso 1 1 calc R U . . .
C28 C -0.1453(7) 0.3320(6) 0.2874(5) 0.069(2) Uani 1 1 d . . . . .
C29 C -0.2650(9) 0.3763(11) 0.2483(6) 0.103(3) Uani 1 1 d . . . . .
C30 C 0.3888(15) 0.3156(14) 0.4202(8) 0.102(3) Uani 1 1 d . . . . .
C31 C 0.2924(8) 0.3415(8) 0.3625(4) 0.072(2) Uani 1 1 d . . . . .
C32 C 0.2009(9) 0.4451(7) 0.3554(4) 0.093(3) Uani 1 1 d . . . . .
H32 H 0.1971 0.4964 0.3862 0.111 Uiso 1 1 calc R U . . .
C33 C 0.1150(9) 0.4732(6) 0.3033(4) 0.082(2) Uani 1 1 d . . . . .
C34 C 0.0335(17) 0.5956(12) 0.2917(9) 0.170(7) Uani 1 1 d . . . . .
C40 C 0.368(4) 0.543(3) 0.170(3) 0.35(4) Uani 0.5 1 d D . P . .
H40A H 0.3722 0.5286 0.2228 0.525 Uiso 0.5 1 calc R U P . .
H40B H 0.4292 0.5750 0.1488 0.525 Uiso 0.5 1 calc R U P . .
H40C H 0.2868 0.5931 0.1577 0.525 Uiso 0.5 1 calc R U P . .
C41 C 0.396(3) 0.433(2) 0.1390(16) 0.21(2) Uani 0.5 1 d D . P . .
H41A H 0.3346 0.3988 0.1579 0.257 Uiso 0.5 1 calc R U P . .
H41B H 0.4787 0.3805 0.1488 0.257 Uiso 0.5 1 calc R U P . .
C41A C 0.331(5) 0.503(4) 0.143(2) 0.28(3) Uani 0.5 1 d D . P . .
H41C H 0.2524 0.4923 0.1517 0.427 Uiso 0.5 1 calc R U P . .
H41D H 0.3892 0.4506 0.1760 0.427 Uiso 0.5 1 calc R U P . .
H41E H 0.3201 0.5771 0.1499 0.427 Uiso 0.5 1 calc R U P . .
C42 C 0.384(3) 0.478(3) 0.0563(17) 0.44(12) Uani 0.5 1 d D . P . .
H42A H 0.3121 0.5460 0.0478 0.529 Uiso 0.5 1 calc R U P . .
H42B H 0.3824 0.4239 0.0268 0.529 Uiso 0.5 1 calc R U P . .
C42A C 0.381(3) 0.485(5) 0.062(2) 0.24(4) Uiso 0.5 1 d D . P . .
H42C H 0.3212 0.5364 0.0288 0.292 Uiso 0.5 1 calc R U P . .
H42D H 0.3904 0.4099 0.0548 0.292 Uiso 0.5 1 calc R U P . .
C43 C 0.508(2) 0.500(3) 0.0438(17) 0.37(3) Uani 1 1 d D . . . .
N1 N 0.2615(4) 0.1647(4) -0.0161(3) 0.0440(13) Uani 1 1 d . . . . .
N2 N 0.1737(4) 0.2434(4) 0.0813(3) 0.0404(12) Uani 1 1 d . . . . .
N3 N 0.5505(5) -0.0154(5) 0.2874(3) 0.0562(15) Uani 1 1 d . . . . .
H3 H 0.4636 -0.0043 0.2810 0.067 Uiso 1 1 calc R U . . .
N4 N 0.4614(7) -0.1886(5) 0.2785(4) 0.089(2) Uani 1 1 d . . . . .
O1 O 0.3431(4) 0.1108(4) -0.0618(2) 0.0615(12) Uani 1 1 d . . . . .
O2 O 0.1545(3) 0.2931(3) 0.1403(2) 0.0469(10) Uani 1 1 d . . . . .
O3 O 0.3456(4) 0.1195(3) 0.2041(2) 0.0456(10) Uani 1 1 d . . . . .
O4 O 0.2598(4) 0.0621(4) 0.3569(2) 0.0544(11) Uani 1 1 d . . . . .
O5 O 0.1033(4) 0.0752(4) 0.2509(2) 0.0510(11) Uani 1 1 d . . . . .
O6 O 0.0595(5) 0.2521(4) 0.3803(2) 0.0659(12) Uani 1 1 d . . . . .
O7 O -0.0509(4) 0.2919(4) 0.2475(2) 0.0652(13) Uani 1 1 d . . . . .
O8 O 0.3093(4) 0.2617(4) 0.3269(2) 0.0611(12) Uani 1 1 d . . . . .
O9 O 0.1009(5) 0.4152(4) 0.2606(2) 0.0715(14) Uani 1 1 d . . . . .
F1 F 0.329(3) -0.1566(16) 0.4688(14) 0.136(11) Uani 0.6 1 d . . P A 1
F2 F 0.318(3) -0.004(3) 0.4922(8) 0.118(6) Uani 0.6 1 d . . P A 1
F3 F 0.160(2) -0.050(3) 0.5179(13) 0.145(15) Uani 0.6 1 d . . P A 1
F1A F 0.358(3) -0.100(4) 0.4747(14) 0.129(12) Uani 0.4 1 d . . P A 2
F2A F 0.232(6) 0.038(2) 0.5110(17) 0.165(16) Uani 0.4 1 d . . P A 2
F3A F 0.191(5) -0.102(6) 0.510(2) 0.18(2) Uani 0.4 1 d . . P A 2
F4 F -0.0597(6) -0.0988(5) 0.3227(3) 0.146(2) Uani 1 1 d . . . . .
F5 F 0.0402(8) -0.1011(8) 0.2208(5) 0.194(4) Uani 1 1 d . . . . .
F6 F -0.1050(6) 0.0354(6) 0.2407(5) 0.196(4) Uani 1 1 d . . . . .
F7 F -0.0049(8) 0.2337(6) 0.5252(3) 0.168(3) Uani 1 1 d . . . . .
F8 F -0.0335(10) 0.3978(7) 0.4936(3) 0.218(5) Uani 1 1 d . . . . .
F9 F -0.1759(7) 0.3408(8) 0.5135(4) 0.202(4) Uani 1 1 d . . . . .
F10 F -0.3652(5) 0.4186(8) 0.2864(4) 0.210(4) Uani 1 1 d . . . . .
F11 F -0.2678(6) 0.4601(8) 0.1974(5) 0.191(3) Uani 1 1 d . . . . .
F12 F -0.2775(6) 0.3107(7) 0.2103(6) 0.223(5) Uani 1 1 d . . . . .
F13 F 0.387(2) 0.2265(18) 0.4693(14) 0.124(6) Uani 0.6 1 d . . P B 1
F14 F 0.503(3) 0.279(3) 0.3891(16) 0.174(17) Uani 0.6 1 d . . P B 1
F15 F 0.371(3) 0.391(2) 0.4601(19) 0.198(16) Uani 0.6 1 d . . P B 1
F13A F 0.342(4) 0.293(5) 0.484(2) 0.18(2) Uani 0.4 1 d . . P B 2
F14A F 0.490(4) 0.245(3) 0.406(2) 0.13(2) Uani 0.4 1 d . . P B 2
F15A F 0.420(4) 0.405(4) 0.421(2) 0.177(17) Uani 0.4 1 d . . P B 2
F16 F 0.0247(15) 0.6427(6) 0.2317(5) 0.283(8) Uani 1 1 d . . . . .
F17 F -0.0832(12) 0.5984(8) 0.3020(12) 0.328(9) Uani 1 1 d . . . . .
F18 F 0.0330(13) 0.6548(5) 0.3364(5) 0.307(8) Uani 1 1 d . . . . .
Br1 Br 0.74550(7) 0.15545(8) -0.02875(4) 0.0827(3) Uani 1 1 d . . . . .
Dy1 Dy 0.16935(3) 0.21945(2) 0.26443(2) 0.04413(14) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.365(8) . ?
C1 C6 1.380(8) . ?
C1 Br1 1.899(6) . ?
C2 C3 1.395(8) . ?
C3 C4 1.408(8) . ?
C3 C13 1.446(8) . ?
C4 O3 1.313(6) . ?
C4 C5 1.420(8) . ?
C5 C6 1.381(8) . ?
C5 C7 1.495(8) . ?
C7 N3 1.495(8) . ?
C8 N3 1.493(8) . ?
C9 N3 1.504(8) . ?
C9 C10 1.513(11) . ?
C10 N4 1.438(10) . ?
C11 N4 1.469(11) . ?
C12 N4 1.457(11) . ?
C13 N2 1.319(7) . ?
C13 N1 1.371(7) . ?
C14 N1 1.503(7) . ?
C14 C15 1.522(8) . ?
C14 C16 1.523(9) . ?
C14 C17 1.548(8) . ?
C17 N2 1.505(7) . ?
C17 C19 1.510(9) . ?
C17 C18 1.516(9) . ?
C20 F1A 1.18(2) . ?
C20 F3A 1.23(3) . ?
C20 F3 1.27(3) . ?
C20 F2 1.281(17) . ?
C20 F1 1.36(2) . ?
C20 F2A 1.40(3) . ?
C20 C21 1.538(10) . ?
C21 O4 1.239(8) . ?
C21 C22 1.395(9) . ?
C22 C23 1.386(9) . ?
C23 O5 1.233(8) . ?
C23 C24 1.524(10) . ?
C24 F6 1.258(10) . ?
C24 F4 1.294(10) . ?
C24 F5 1.325(12) . ?
C25 F8 1.211(11) . ?
C25 F7 1.287(11) . ?
C25 F9 1.303(11) . ?
C25 C26 1.526(12) . ?
C26 O6 1.259(8) . ?
C26 C27 1.370(11) . ?
C27 C28 1.386(10) . ?
C28 O7 1.230(8) . ?
C28 C29 1.509(12) . ?
C29 F12 1.247(11) . ?
C29 F10 1.264(10) . ?
C29 F11 1.311(12) . ?
C30 F14A 1.22(4) . ?
C30 F15 1.27(2) . ?
C30 F13A 1.27(4) . ?
C30 F14 1.32(4) . ?
C30 F15A 1.35(4) . ?
C30 F13 1.36(3) . ?
C30 C31 1.538(12) . ?
C31 O8 1.262(8) . ?
C31 C32 1.375(10) . ?
C32 C33 1.373(10) . ?
C33 O9 1.237(8) . ?
C33 C34 1.523(15) . ?
C34 F16 1.168(17) . ?
C34 F18 1.213(12) . ?
C34 F17 1.33(2) . ?
C40 C41 1.539(3) . ?
C41 C42 1.540(3) . ?
C41A C42A 1.539(3) . ?
C42 C43 1.540(3) . ?
C42A C43 1.540(3) . ?
C43 C43 1.64(7) 2_665 ?
N1 O1 1.266(6) . ?
N2 O2 1.308(6) . ?
O2 Dy1 2.325(4) . ?
O3 Dy1 2.249(4) . ?
O4 Dy1 2.432(4) . ?
O5 Dy1 2.332(4) . ?
O6 Dy1 2.360(5) . ?
O7 Dy1 2.409(4) . ?
O8 Dy1 2.355(4) . ?
O9 Dy1 2.372(4) . ?

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
C2 C1 C6 120.9(6) . . ?
C2 C1 Br1 119.2(5) . . ?
C6 C1 Br1 119.9(5) . . ?
C1 C2 C3 120.3(6) . . ?
C2 C3 C4 120.5(5) . . ?
C2 C3 C13 117.9(5) . . ?
C4 C3 C13 121.5(5) . . ?
O3 C4 C3 124.5(5) . . ?
O3 C4 C5 118.0(5) . . ?
C3 C4 C5 117.4(5) . . ?
C6 C5 C4 120.8(6) . . ?
C6 C5 C7 121.7(6) . . ?
C4 C5 C7 117.5(5) . . ?
C1 C6 C5 120.1(6) . . ?
C5 C7 N3 113.2(5) . . ?
N3 C9 C10 111.8(6) . . ?
N4 C10 C9 112.0(7) . . ?
N2 C13 N1 107.0(5) . . ?
N2 C13 C3 128.1(5) . . ?
N1 C13 C3 124.7(5) . . ?
N1 C14 C15 110.3(5) . . ?
N1 C14 C16 105.6(5) . . ?
C15 C14 C16 111.2(5) . . ?
N1 C14 C17 99.4(4) . . ?
C15 C14 C17 115.1(5) . . ?
C16 C14 C17 114.2(5) . . ?
N2 C17 C19 106.3(5) . . ?
N2 C17 C18 110.1(5) . . ?
C19 C17 C18 110.4(6) . . ?
N2 C17 C14 99.7(4) . . ?
C19 C17 C14 114.4(5) . . ?
C18 C17 C14 115.0(5) . . ?
F1A C20 F3A 109(3) . . ?
F3 C20 F2 111(2) . . ?
F3 C20 F1 108(2) . . ?
F2 C20 F1 102.3(19) . . ?
F1A C20 F2A 102(3) . . ?
F3A C20 F2A 102(3) . . ?
F1A C20 C21 116.2(14) . . ?
F3A C20 C21 118(2) . . ?
F3 C20 C21 113.0(16) . . ?
F2 C20 C21 112.2(10) . . ?
F1 C20 C21 109.3(13) . . ?
F2A C20 C21 107.8(15) . . ?
O4 C21 C22 127.8(6) . . ?
O4 C21 C20 116.0(7) . . ?
C22 C21 C20 116.2(8) . . ?
C23 C22 C21 119.6(6) . . ?
O5 C23 C22 128.9(6) . . ?
O5 C23 C24 113.9(7) . . ?
C22 C23 C24 117.2(7) . . ?
F6 C24 F4 108.1(9) . . ?
F6 C24 F5 101.4(9) . . ?
F4 C24 F5 104.9(8) . . ?
F6 C24 C23 113.6(8) . . ?
F4 C24 C23 117.4(8) . . ?
F5 C24 C23 110.0(9) . . ?
F8 C25 F7 109.4(11) . . ?
F8 C25 F9 106.6(10) . . ?
F7 C25 F9 99.1(9) . . ?
F8 C25 C26 115.1(9) . . ?
F7 C25 C26 112.2(9) . . ?
F9 C25 C26 113.1(10) . . ?
O6 C26 C27 127.8(7) . . ?
O6 C26 C25 112.3(9) . . ?
C27 C26 C25 119.8(8) . . ?
C26 C27 C28 120.9(7) . . ?
O7 C28 C27 128.6(7) . . ?
O7 C28 C29 114.6(7) . . ?
C27 C28 C29 116.9(8) . . ?
F12 C29 F10 109.8(11) . . ?
F12 C29 F11 100.6(10) . . ?
F10 C29 F11 101.0(10) . . ?
F12 C29 C28 114.2(9) . . ?
F10 C29 C28 117.5(9) . . ?
F11 C29 C28 111.6(9) . . ?
F14A C30 F13A 113(3) . . ?
F15 C30 F14 114(2) . . ?
F14A C30 F15A 102(3) . . ?
F13A C30 F15A 108(3) . . ?
F15 C30 F13 104(2) . . ?
F14 C30 F13 102(2) . . ?
F14A C30 C31 114.7(15) . . ?
F15 C30 C31 115.6(15) . . ?
F13A C30 C31 110(2) . . ?
F14 C30 C31 110.5(17) . . ?
F15A C30 C31 109.9(19) . . ?
F13 C30 C31 110.2(13) . . ?
O8 C31 C32 128.1(7) . . ?
O8 C31 C30 113.6(9) . . ?
C32 C31 C30 118.3(9) . . ?
C33 C32 C31 120.4(7) . . ?
O9 C33 C32 129.2(7) . . ?
O9 C33 C34 115.4(8) . . ?
C32 C33 C34 115.2(9) . . ?
F16 C34 F18 111.7(16) . . ?
F16 C34 F17 96.1(14) . . ?
F18 C34 F17 100.7(16) . . ?
F16 C34 C33 118.9(12) . . ?
F18 C34 C33 118.7(11) . . ?
F17 C34 C33 105.7(15) . . ?
C40 C41 C42 99(3) . . ?
C41 C42 C43 96.6(3) . . ?
C41A C42A C43 112(3) . . ?
C42 C43 C42A 5(2) . . ?
C42 C43 C43 84(3) . 2_665 ?
C42A C43 C43 89(3) . 2_665 ?
O1 N1 C13 126.2(5) . . ?
O1 N1 C14 121.2(4) . . ?
C13 N1 C14 111.7(5) . . ?
O2 N2 C13 126.3(4) . . ?
O2 N2 C17 120.3(5) . . ?
C13 N2 C17 113.4(5) . . ?
C8 N3 C7 110.3(5) . . ?
C8 N3 C9 112.2(5) . . ?
C7 N3 C9 112.3(5) . . ?
C10 N4 C12 110.6(8) . . ?
C10 N4 C11 112.3(7) . . ?
C12 N4 C11 110.4(8) . . ?
N2 O2 Dy1 130.1(3) . . ?
C4 O3 Dy1 139.6(4) . . ?
C21 O4 Dy1 126.1(4) . . ?
C23 O5 Dy1 129.9(4) . . ?
C26 O6 Dy1 135.7(5) . . ?
C28 O7 Dy1 134.7(5) . . ?
C31 O8 Dy1 130.8(5) . . ?
C33 O9 Dy1 131.0(4) . . ?
O3 Dy1 O2 73.38(13) . . ?
O3 Dy1 O5 83.86(14) . . ?
O2 Dy1 O5 94.17(14) . . ?
O3 Dy1 O8 82.74(14) . . ?
O2 Dy1 O8 115.03(14) . . ?
O5 Dy1 O8 142.49(15) . . ?
O3 Dy1 O6 146.24(15) . . ?
O2 Dy1 O6 140.19(15) . . ?
O5 Dy1 O6 94.44(15) . . ?
O8 Dy1 O6 78.31(16) . . ?
O3 Dy1 O9 123.36(16) . . ?
O2 Dy1 O9 73.40(14) . . ?
O5 Dy1 O9 142.78(16) . . ?
O8 Dy1 O9 71.74(16) . . ?
O6 Dy1 O9 76.40(16) . . ?
O3 Dy1 O7 137.54(14) . . ?
O2 Dy1 O7 75.53(14) . . ?
O5 Dy1 O7 70.28(15) . . ?
O8 Dy1 O7 137.32(15) . . ?
O6 Dy1 O7 71.09(15) . . ?
O9 Dy1 O7 72.64(16) . . ?
O3 Dy1 O4 77.56(14) . . ?
O2 Dy1 O4 148.51(14) . . ?
O5 Dy1 O4 70.67(14) . . ?
O8 Dy1 O4 72.28(14) . . ?
O6 Dy1 O4 70.19(15) . . ?
O9 Dy1 O4 134.74(14) . . ?
O7 Dy1 O4 121.31(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
C6 C1 C2 C3 0.7(9) . . . . ?
Br1 C1 C2 C3 178.3(4) . . . . ?
C1 C2 C3 C4 -1.0(9) . . . . ?
C1 C2 C3 C13 177.7(6) . . . . ?
C2 C3 C4 O3 -175.5(5) . . . . ?
C13 C3 C4 O3 5.9(9) . . . . ?
C2 C3 C4 C5 0.8(8) . . . . ?
C13 C3 C4 C5 -177.8(5) . . . . ?
O3 C4 C5 C6 176.2(5) . . . . ?
C3 C4 C5 C6 -0.4(9) . . . . ?
O3 C4 C5 C7 -4.9(8) . . . . ?
C3 C4 C5 C7 178.5(5) . . . . ?
C2 C1 C6 C5 -0.3(10) . . . . ?
Br1 C1 C6 C5 -177.9(5) . . . . ?
C4 C5 C6 C1 0.2(10) . . . . ?
C7 C5 C6 C1 -178.7(6) . . . . ?
C6 C5 C7 N3 -120.4(6) . . . . ?
C4 C5 C7 N3 60.6(7) . . . . ?
N3 C9 C10 N4 48.5(9) . . . . ?
C2 C3 C13 N2 -140.0(6) . . . . ?
C4 C3 C13 N2 38.6(9) . . . . ?
C2 C3 C13 N1 33.7(8) . . . . ?
C4 C3 C13 N1 -147.7(6) . . . . ?
N1 C14 C17 N2 27.2(5) . . . . ?
C15 C14 C17 N2 145.0(5) . . . . ?
C16 C14 C17 N2 -84.7(6) . . . . ?
N1 C14 C17 C19 -85.8(6) . . . . ?
C15 C14 C17 C19 32.0(7) . . . . ?
C16 C14 C17 C19 162.3(5) . . . . ?
N1 C14 C17 C18 144.9(5) . . . . ?
C15 C14 C17 C18 -97.3(7) . . . . ?
C16 C14 C17 C18 33.0(8) . . . . ?
F1A C20 C21 O4 -55(4) . . . . ?
F3A C20 C21 O4 174(4) . . . . ?
F3 C20 C21 O4 139(2) . . . . ?
F2 C20 C21 O4 13(2) . . . . ?
F1 C20 C21 O4 -100.2(19) . . . . ?
F2A C20 C21 O4 59(3) . . . . ?
F1A C20 C21 C22 123(4) . . . . ?
F3A C20 C21 C22 -8(5) . . . . ?
F3 C20 C21 C22 -43(3) . . . . ?
F2 C20 C21 C22 -169(2) . . . . ?
F1 C20 C21 C22 78(2) . . . . ?
F2A C20 C21 C22 -123(3) . . . . ?
O4 C21 C22 C23 1.2(11) . . . . ?
C20 C21 C22 C23 -176.7(8) . . . . ?
C21 C22 C23 O5 -6.1(11) . . . . ?
C21 C22 C23 C24 173.4(7) . . . . ?
O5 C23 C24 F6 -45.4(13) . . . . ?
C22 C23 C24 F6 135.0(10) . . . . ?
O5 C23 C24 F4 -172.8(8) . . . . ?
C22 C23 C24 F4 7.6(13) . . . . ?
O5 C23 C24 F5 67.4(10) . . . . ?
C22 C23 C24 F5 -112.2(9) . . . . ?
F8 C25 C26 O6 77.5(12) . . . . ?
F7 C25 C26 O6 -48.4(12) . . . . ?
F9 C25 C26 O6 -159.5(9) . . . . ?
F8 C25 C26 C27 -99.9(13) . . . . ?
F7 C25 C26 C27 134.1(10) . . . . ?
F9 C25 C26 C27 23.0(14) . . . . ?
O6 C26 C27 C28 -1.4(13) . . . . ?
C25 C26 C27 C28 175.6(8) . . . . ?
C26 C27 C28 O7 -2.1(13) . . . . ?
C26 C27 C28 C29 178.7(9) . . . . ?
O7 C28 C29 F12 49.3(14) . . . . ?
C27 C28 C29 F12 -131.4(11) . . . . ?
O7 C28 C29 F10 -179.9(10) . . . . ?
C27 C28 C29 F10 -0.6(15) . . . . ?
O7 C28 C29 F11 -64.0(12) . . . . ?
C27 C28 C29 F11 115.3(10) . . . . ?
F14A C30 C31 O8 27(3) . . . . ?
F15 C30 C31 O8 -176(3) . . . . ?
F13A C30 C31 O8 -101(3) . . . . ?
F14 C30 C31 O8 53(3) . . . . ?
F15A C30 C31 O8 141(3) . . . . ?
F13 C30 C31 O8 -58(2) . . . . ?
F14A C30 C31 C32 -153(3) . . . . ?
F15 C30 C31 C32 4(3) . . . . ?
F13A C30 C31 C32 79(3) . . . . ?
F14 C30 C31 C32 -127(2) . . . . ?
F15A C30 C31 C32 -39(3) . . . . ?
F13 C30 C31 C32 121.8(17) . . . . ?
O8 C31 C32 C33 -1.8(14) . . . . ?
C30 C31 C32 C33 178.1(10) . . . . ?
C31 C32 C33 O9 4.2(15) . . . . ?
C31 C32 C33 C34 -169.7(11) . . . . ?
O9 C33 C34 F16 -46(2) . . . . ?
C32 C33 C34 F16 128.9(17) . . . . ?
O9 C33 C34 F18 172.3(17) . . . . ?
C32 C33 C34 F18 -13(2) . . . . ?
O9 C33 C34 F17 60.4(18) . . . . ?
C32 C33 C34 F17 -124.8(15) . . . . ?
C40 C41 C42 C43 73(3) . . . . ?
C41 C42 C43 C42A -52(31) . . . . ?
C41 C42 C43 C43 161(3) . . . 2_665 ?
C41A C42A C43 C42 160(35) . . . . ?
C41A C42A C43 C43 -168(4) . . . 2_665 ?
N2 C13 N1 O1 -178.9(5) . . . . ?
C3 C13 N1 O1 6.3(9) . . . . ?
N2 C13 N1 C14 11.8(6) . . . . ?
C3 C13 N1 C14 -162.9(5) . . . . ?
C15 C14 N1 O1 43.0(7) . . . . ?
C16 C14 N1 O1 -77.2(6) . . . . ?
C17 C14 N1 O1 164.3(5) . . . . ?
C15 C14 N1 C13 -147.1(5) . . . . ?
C16 C14 N1 C13 92.6(5) . . . . ?
C17 C14 N1 C13 -25.9(6) . . . . ?
N1 C13 N2 O2 -170.5(5) . . . . ?
C3 C13 N2 O2 4.0(9) . . . . ?
N1 C13 N2 C17 8.9(6) . . . . ?
C3 C13 N2 C17 -176.6(5) . . . . ?
C19 C17 N2 O2 -85.8(6) . . . . ?
C18 C17 N2 O2 33.8(7) . . . . ?
C14 C17 N2 O2 155.1(5) . . . . ?
C19 C17 N2 C13 94.8(6) . . . . ?
C18 C17 N2 C13 -145.6(5) . . . . ?
C14 C17 N2 C13 -24.3(6) . . . . ?
C5 C7 N3 C8 -175.5(5) . . . . ?
C5 C7 N3 C9 58.5(7) . . . . ?
C10 C9 N3 C8 64.3(8) . . . . ?
C10 C9 N3 C7 -170.8(6) . . . . ?
C9 C10 N4 C12 -165.8(7) . . . . ?
C9 C10 N4 C11 70.4(9) . . . . ?
C13 N2 O2 Dy1 -76.2(6) . . . . ?
C17 N2 O2 Dy1 104.5(5) . . . . ?
C3 C4 O3 Dy1 -72.4(7) . . . . ?
C5 C4 O3 Dy1 111.2(6) . . . . ?
C22 C21 O4 Dy1 32.5(9) . . . . ?
C20 C21 O4 Dy1 -149.6(7) . . . . ?
C22 C23 O5 Dy1 -26.3(10) . . . . ?
C24 C23 O5 Dy1 154.1(6) . . . . ?
C27 C26 O6 Dy1 12.2(12) . . . . ?
C25 C26 O6 Dy1 -165.0(6) . . . . ?
C27 C28 O7 Dy1 -4.8(12) . . . . ?
C29 C28 O7 Dy1 174.4(6) . . . . ?
C32 C31 O8 Dy1 -24.0(11) . . . . ?
C30 C31 O8 Dy1 156.1(8) . . . . ?
C32 C33 O9 Dy1 19.1(14) . . . . ?
C34 C33 O9 Dy1 -167.0(10) . . . . ?

_refine_diff_density_max         0.538
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.061

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_compound2
_database_code_depnum_ccdc_archive 'CCDC 1539762'
_audit_update_record             
;
2017-03-23 deposited with the CCDC.
2017-05-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H32 Br Co2 F18 N4 O9'
_chemical_formula_weight         1180.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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                   12.8538(6)
_cell_length_b                   12.8545(5)
_cell_length_c                   14.0294(6)
_cell_angle_alpha                92.824(2)
_cell_angle_beta                 92.716(2)
_cell_angle_gamma                92.592(2)
_cell_volume                     2310.02(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9186
_cell_measurement_theta_min      2.2066
_cell_measurement_theta_max      22.9698

_exptl_crystal_description       prism
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_F_000             1174
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    1.708
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6076
_exptl_absorpt_correction_T_max  0.7454
__exptl_absorpt_process_details  'SADABS V2014/5 (Bruker AXS Inc.)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            75532
_diffrn_reflns_av_unetI/netI     0.1359
_diffrn_reflns_av_R_equivalents  0.1420
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.192
_diffrn_reflns_theta_max         30.577
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13956
_reflns_number_gt                6069
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Instrument Service v4.2.4'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0513P)²+1.1669P] 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         13956
_refine_ls_number_parameters     728
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1990
_refine_ls_R_factor_gt           0.0618
_refine_ls_wR_factor_ref         0.1443
_refine_ls_wR_factor_gt          0.1065
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_restrained_S_all      0.995
_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
C1 C 1.2880(3) 1.1420(3) 1.4704(3) 0.0495(10) Uani 1 1 d . . . . .
C2 C 1.3000(3) 1.0514(3) 1.5163(3) 0.0468(9) Uani 1 1 d . . . . .
H2 H 1.3123 1.0530 1.5822 0.056 Uiso 1 1 calc R U . . .
C3 C 1.2935(3) 0.9567(2) 1.4629(2) 0.0366(8) Uani 1 1 d . . . . .
C4 C 1.2737(3) 0.9536(2) 1.3639(2) 0.0355(8) Uani 1 1 d . . . . .
C5 C 1.2670(3) 1.0475(3) 1.3174(3) 0.0419(9) Uani 1 1 d . . . . .
C6 C 1.2742(3) 1.1404(3) 1.3727(3) 0.0527(10) Uani 1 1 d . . . . .
H6 H 1.2695 1.2032 1.3428 0.063 Uiso 1 1 calc R U . . .
C7 C 1.2555(3) 1.0438(3) 1.2099(3) 0.0478(10) Uani 1 1 d . . . . .
H7A H 1.2584 1.1147 1.1891 0.057 Uiso 1 1 calc R U . . .
H7B H 1.3145 1.0092 1.1845 0.057 Uiso 1 1 calc R U . . .
C8 C 1.1696(4) 0.9835(3) 1.0628(3) 0.0695(13) Uani 1 1 d . . . . .
H8A H 1.1813 1.0525 1.0409 0.104 Uiso 1 1 calc R U . . .
H8B H 1.1071 0.9519 1.0316 0.104 Uiso 1 1 calc R U . . .
H8C H 1.2277 0.9423 1.0481 0.104 Uiso 1 1 calc R U . . .
C9 C 1.0660(4) 1.0484(4) 1.1898(4) 0.0730(13) Uani 1 1 d . . . . .
H9A H 1.0842 1.1224 1.1888 0.088 Uiso 1 1 calc R U . . .
H9B H 1.0117 1.0316 1.1404 0.088 Uiso 1 1 calc R U . . .
C10 C 1.0250(4) 1.0264(4) 1.2830(4) 0.0867(16) Uani 1 1 d . . . . .
H10A H 0.9607 1.0620 1.2904 0.104 Uiso 1 1 calc R U . . .
H10B H 1.0747 1.0534 1.3333 0.104 Uiso 1 1 calc R U . . .
C11 C 1.0031(4) 0.8943(5) 1.3953(3) 0.0844(16) Uani 1 1 d . . . . .
H11A H 0.9883 0.8215 1.4032 0.127 Uiso 1 1 calc R U . . .
H11B H 0.9502 0.9341 1.4238 0.127 Uiso 1 1 calc R U . . .
H11C H 1.0698 0.9149 1.4258 0.127 Uiso 1 1 calc R U . . .
C12 C 0.9036(3) 0.8772(4) 1.2494(4) 0.0890(17) Uani 1 1 d . . . . .
H12A H 0.9030 0.8857 1.1818 0.133 Uiso 1 1 calc R U . . .
H12B H 0.8500 0.9172 1.2767 0.133 Uiso 1 1 calc R U . . .
H12C H 0.8910 0.8049 1.2611 0.133 Uiso 1 1 calc R U . . .
C13 C 1.3027(3) 0.8589(2) 1.5101(2) 0.0353(8) Uani 1 1 d . . . . .
C14 C 1.2609(3) 0.7189(3) 1.6050(3) 0.0529(10) Uani 1 1 d . . . . .
C15 C 1.1698(4) 0.6591(4) 1.5501(3) 0.0872(17) Uani 1 1 d . . . . .
H16A H 1.1732 0.6705 1.4832 0.131 Uiso 1 1 calc R U . . .
H16B H 1.1052 0.6833 1.5725 0.131 Uiso 1 1 calc R U . . .
H16C H 1.1736 0.5860 1.5601 0.131 Uiso 1 1 calc R U . . .
C16 C 1.2572(4) 0.7045(3) 1.7125(3) 0.0693(13) Uani 1 1 d . . . . .
H15A H 1.1898 0.7217 1.7336 0.104 Uiso 1 1 calc R U . . .
H15B H 1.3098 0.7495 1.7459 0.104 Uiso 1 1 calc R U . . .
H15C H 1.2695 0.6333 1.7252 0.104 Uiso 1 1 calc R U . . .
C17 C 1.3677(4) 0.7018(3) 1.5623(3) 0.0567(11) Uani 1 1 d . . . . .
C18 C 1.3815(6) 0.5952(4) 1.5158(4) 0.106(2) Uani 1 1 d . . . . .
H19A H 1.4448 0.5961 1.4822 0.160 Uiso 1 1 calc R U . . .
H19B H 1.3234 0.5768 1.4717 0.160 Uiso 1 1 calc R U . . .
H19C H 1.3850 0.5448 1.5640 0.160 Uiso 1 1 calc R U . . .
C19 C 1.4607(4) 0.7360(5) 1.6297(3) 0.0879(17) Uani 1 1 d . . . . .
H18A H 1.4499 0.8037 1.6584 0.132 Uiso 1 1 calc R U . . .
H18B H 1.5229 0.7388 1.5945 0.132 Uiso 1 1 calc R U . . .
H18C H 1.4678 0.6869 1.6788 0.132 Uiso 1 1 calc R U . . .
C20 C 1.5854(6) 0.9979(4) 1.1613(5) 0.0832(16) Uani 1 1 d . . . . .
C21 C 1.5452(3) 0.8922(3) 1.1927(3) 0.0532(10) Uani 1 1 d . . . . .
C22 C 1.6014(4) 0.8073(4) 1.1683(4) 0.0741(14) Uani 1 1 d . . . . .
H22 H 1.6598 0.8167 1.1324 0.089 Uiso 1 1 calc R U . . .
C23 C 1.5736(3) 0.7088(3) 1.1954(3) 0.0630(12) Uani 1 1 d . . . . .
C24 C 1.6425(6) 0.6181(6) 1.1667(7) 0.100(2) Uani 1 1 d . . . . .
C25 C 1.3021(7) 0.4412(4) 1.2439(5) 0.0909(18) Uani 1 1 d . . . . .
C26 C 1.2999(3) 0.5572(3) 1.2211(3) 0.0542(10) Uani 1 1 d . . . . .
C27 C 1.2942(4) 0.5767(3) 1.1242(3) 0.0620(12) Uani 1 1 d . . . . .
H27 H 1.2913 0.5210 1.0792 0.074 Uiso 1 1 calc R U . . .
C28 C 1.2930(4) 0.6766(3) 1.0938(3) 0.0585(11) Uani 1 1 d . . . . .
C29 C 1.2889(6) 0.6885(4) 0.9868(4) 0.0924(18) Uani 1 1 d . . . . .
C30 C 0.9976(6) 0.5409(5) 1.3053(5) 0.0839(16) Uani 1 1 d . . . . .
C31 C 1.0316(3) 0.6264(3) 1.2391(3) 0.0561(11) Uani 1 1 d . . . . .
C32 C 0.9907(3) 0.6193(3) 1.1465(3) 0.0611(11) Uani 1 1 d . . . . .
H32 H 0.9527 0.5589 1.1244 0.073 Uiso 1 1 calc R U . . .
C33 C 1.0043(3) 0.6989(3) 1.0856(3) 0.0570(11) Uani 1 1 d . . . . .
C34 C 0.9480(5) 0.6868(4) 0.9878(4) 0.0843(15) Uani 1 1 d . . . . .
N1 N 1.2475(2) 0.8308(2) 1.5851(2) 0.0440(7) Uani 1 1 d . . . . .
N2 N 1.3648(2) 0.7825(2) 1.4879(2) 0.0429(7) Uani 1 1 d . . . . .
N3 N 1.1582(2) 0.9897(2) 1.1678(2) 0.0460(8) Uani 1 1 d . . . . .
N4 N 1.0047(2) 0.9134(3) 1.2929(2) 0.0561(9) Uani 1 1 d . . . . .
O1 O 1.1799(2) 0.8854(2) 1.6238(2) 0.0693(9) Uani 1 1 d . . . . .
O2 O 1.43122(19) 0.7842(2) 1.41985(18) 0.0527(7) Uani 1 1 d . . . . .
O3 O 1.25573(17) 0.86164(15) 1.31446(16) 0.0354(5) Uani 1 1 d . . . . .
O4 O 1.4986(2) 0.6818(2) 1.2412(2) 0.0603(7) Uani 1 1 d . . . . .
O5 O 1.4658(2) 0.89662(19) 1.2396(2) 0.0570(7) Uani 1 1 d . . . . .
O6 O 1.3057(2) 0.6208(2) 1.29100(19) 0.0524(7) Uani 1 1 d . . . . .
O7 O 1.2970(3) 0.76024(19) 1.14464(18) 0.0634(8) Uani 1 1 d . . . . .
O8 O 1.0896(2) 0.6976(2) 1.27911(19) 0.0563(7) Uani 1 1 d . . . . .
O9 O 1.0534(2) 0.7852(2) 1.10137(18) 0.0580(7) Uani 1 1 d . . . . .
F1 F 1.5151(8) 1.0588(11) 1.1425(13) 0.126(6) Uani 0.62 1 d . . P A 1
F2 F 1.6407(15) 1.0450(8) 1.2352(10) 0.135(4) Uani 0.62 1 d . . P A 1
F3 F 1.6441(17) 0.9915(9) 1.0885(16) 0.165(9) Uani 0.62 1 d . . P A 1
F1A F 1.542(4) 1.0732(14) 1.191(4) 0.26(2) Uani 0.38 1 d . . P A 2
F2A F 1.6776(14) 1.015(2) 1.159(3) 0.145(8) Uani 0.38 1 d . . P A 2
F3A F 1.554(5) 1.007(2) 1.071(2) 0.259(18) Uani 0.38 1 d . . P A 2
F4 F 1.7434(10) 0.6497(15) 1.176(3) 0.152(8) Uani 0.45 1 d . . P B 1
F5 F 1.632(3) 0.537(2) 1.215(3) 0.175(14) Uani 0.45 1 d . . P B 1
F6 F 1.625(3) 0.595(3) 1.0762(15) 0.171(10) Uani 0.45 1 d . . P B 1
F4A F 1.708(2) 0.6372(16) 1.105(2) 0.182(9) Uani 0.55 1 d . . P B 2
F5A F 1.686(3) 0.583(2) 1.2380(18) 0.205(13) Uani 0.55 1 d . . P B 2
F6A F 1.5839(14) 0.5462(18) 1.122(3) 0.196(12) Uani 0.55 1 d . . P B 2
F7 F 1.329(2) 0.4254(12) 1.3308(13) 0.119(7) Uani 0.55 1 d . . P C 1
F8 F 1.3657(19) 0.3886(9) 1.1905(12) 0.159(8) Uani 0.55 1 d . . P C 1
F9 F 1.2031(9) 0.3990(10) 1.2286(13) 0.135(6) Uani 0.55 1 d . . P C 1
F7A F 1.270(3) 0.4290(19) 1.331(2) 0.195(16) Uani 0.45 1 d . . P C 2
F8A F 1.3959(19) 0.4219(16) 1.260(3) 0.246(17) Uani 0.45 1 d . . P C 2
F9A F 1.262(2) 0.3777(8) 1.1890(15) 0.153(10) Uani 0.45 1 d . . P C 2
F10 F 1.3813(4) 0.6900(5) 0.9555(3) 0.199(3) Uani 1 1 d . . . . .
F11 F 1.2447(5) 0.6103(3) 0.9365(2) 0.168(2) Uani 1 1 d . . . . .
F12 F 1.2464(4) 0.7701(3) 0.9591(2) 0.1414(17) Uani 1 1 d . . . . .
F13 F 1.0728(13) 0.5191(9) 1.3669(8) 0.135(6) Uani 0.7 1 d . . P D 1
F14 F 0.9718(10) 0.4511(7) 1.2633(8) 0.103(3) Uani 0.7 1 d . . P D 1
F15 F 0.9156(11) 0.5728(12) 1.3539(14) 0.172(7) Uani 0.7 1 d . . P D 1
F13A F 1.074(3) 0.484(3) 1.318(4) 0.27(2) Uani 0.3 1 d . . P D 2
F14A F 0.922(2) 0.481(2) 1.265(2) 0.144(15) Uani 0.3 1 d . . P D 2
F15A F 0.978(3) 0.571(3) 1.381(2) 0.138(13) Uani 0.3 1 d . . P D 2
F16 F 0.9081(4) 0.5931(3) 0.9646(3) 0.1419(16) Uani 1 1 d . . . . .
F17 F 1.0048(4) 0.7165(4) 0.9197(3) 0.168(2) Uani 1 1 d . . . . .
F18 F 0.8688(3) 0.7478(3) 0.9821(3) 0.1326(14) Uani 1 1 d . . . . .
Co1 Co 1.37686(4) 0.77002(4) 1.28054(3) 0.04059(14) Uani 1 1 d . . . . .
Co2 Co 1.13153(4) 0.83744(4) 1.22523(4) 0.04167(14) Uani 1 1 d . . . . .
Br1 Br 1.29054(5) 1.27005(3) 1.54352(4) 0.07997(18) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.370(5) . ?
C1 C6 1.373(5) . ?
C1 Br1 1.894(4) . ?
C2 C3 1.395(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.398(5) . ?
C3 C13 1.457(4) . ?
C4 O3 1.345(4) . ?
C4 C5 1.404(4) . ?
C5 C6 1.389(5) . ?
C5 C7 1.508(5) . ?
C6 H6 0.9300 . ?
C7 N3 1.485(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 N3 1.486(5) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.468(6) . ?
C9 N3 1.471(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N4 1.479(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N4 1.471(5) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 N4 1.456(5) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 N2 1.328(4) . ?
C13 N1 1.351(4) . ?
C14 N1 1.495(5) . ?
C14 C15 1.527(6) . ?
C14 C16 1.530(5) . ?
C14 C17 1.545(6) . ?
C15 H16A 0.9600 . ?
C15 H16B 0.9600 . ?
C15 H16C 0.9600 . ?
C16 H15A 0.9600 . ?
C16 H15B 0.9600 . ?
C16 H15C 0.9600 . ?
C17 N2 1.507(4) . ?
C17 C18 1.510(6) . ?
C17 C19 1.524(6) . ?
C18 H19A 0.9600 . ?
C18 H19B 0.9600 . ?
C18 H19C 0.9600 . ?
C19 H18A 0.9600 . ?
C19 H18B 0.9600 . ?
C19 H18C 0.9600 . ?
C20 F2A 1.198(16) . ?
C20 F1A 1.20(2) . ?
C20 F1 1.250(12) . ?
C20 F3 1.300(11) . ?
C20 F3A 1.33(2) . ?
C20 F2 1.332(10) . ?
C20 C21 1.524(6) . ?
C21 O5 1.242(4) . ?
C21 C22 1.374(6) . ?
C22 C23 1.377(6) . ?
C22 H22 0.9300 . ?
C23 O4 1.230(5) . ?
C23 C24 1.544(7) . ?
C24 F5A 1.24(2) . ?
C24 F4A 1.253(15) . ?
C24 F5 1.270(18) . ?
C24 F6A 1.286(18) . ?
C24 F6 1.29(2) . ?
C24 F4 1.340(17) . ?
C25 F9A 1.176(13) . ?
C25 F8A 1.26(2) . ?
C25 F7 1.281(19) . ?
C25 F8 1.321(14) . ?
C25 F7A 1.32(3) . ?
C25 F9 1.364(14) . ?
C25 C26 1.541(6) . ?
C26 O6 1.243(5) . ?
C26 C27 1.393(6) . ?
C27 C28 1.373(5) . ?
C27 H27 0.9300 . ?
C28 O7 1.258(4) . ?
C28 C29 1.516(6) . ?
C29 F12 1.273(6) . ?
C29 F10 1.285(7) . ?
C29 F11 1.293(7) . ?
C30 F15A 1.15(3) . ?
C30 F13A 1.27(3) . ?
C30 F14 1.293(12) . ?
C30 F14A 1.30(3) . ?
C30 F13 1.314(14) . ?
C30 F15 1.349(15) . ?
C30 C31 1.535(6) . ?
C31 O8 1.248(5) . ?
C31 C32 1.376(6) . ?
C32 C33 1.375(6) . ?
C32 H32 0.9300 . ?
C33 O9 1.255(5) . ?
C33 C34 1.518(6) . ?
C34 F17 1.293(6) . ?
C34 F16 1.307(6) . ?
C34 F18 1.314(6) . ?
N1 O1 1.266(4) . ?
N2 O2 1.311(3) . ?
N3 Co2 2.172(3) . ?
N4 Co2 2.170(3) . ?
O2 Co1 2.041(3) . ?
O3 Co2 1.985(2) . ?
O3 Co1 2.054(2) . ?
O4 Co1 2.055(3) . ?
O5 Co1 2.067(2) . ?
O6 Co1 2.102(3) . ?
O7 Co1 2.117(3) . ?
O8 Co2 2.044(2) . ?
O9 Co2 2.035(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
C2 C1 C6 120.6(3) . . ?
C2 C1 Br1 119.2(3) . . ?
C6 C1 Br1 120.2(3) . . ?
C1 C2 C3 119.1(4) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C2 C3 C4 120.8(3) . . ?
C2 C3 C13 120.3(3) . . ?
C4 C3 C13 118.9(3) . . ?
O3 C4 C3 120.3(3) . . ?
O3 C4 C5 120.3(3) . . ?
C3 C4 C5 119.3(3) . . ?
C6 C5 C4 118.4(3) . . ?
C6 C5 C7 122.7(3) . . ?
C4 C5 C7 118.9(3) . . ?
C1 C6 C5 121.6(3) . . ?
C1 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
N3 C7 C5 115.3(3) . . ?
N3 C7 H7A 108.5 . . ?
C5 C7 H7A 108.5 . . ?
N3 C7 H7B 108.5 . . ?
C5 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 N3 113.3(4) . . ?
C10 C9 H9A 108.9 . . ?
N3 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
N3 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C9 C10 N4 111.8(4) . . ?
C9 C10 H10A 109.3 . . ?
N4 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
N4 C10 H10B 109.3 . . ?
H10A C10 H10B 107.9 . . ?
N4 C11 H11A 109.5 . . ?
N4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 N1 108.3(3) . . ?
N2 C13 C3 126.9(3) . . ?
N1 C13 C3 124.8(3) . . ?
N1 C14 C15 105.2(3) . . ?
N1 C14 C16 109.8(3) . . ?
C15 C14 C16 111.1(3) . . ?
N1 C14 C17 100.6(3) . . ?
C15 C14 C17 113.9(4) . . ?
C16 C14 C17 115.2(4) . . ?
C14 C15 H16A 109.5 . . ?
C14 C15 H16B 109.5 . . ?
H16A C15 H16B 109.5 . . ?
C14 C15 H16C 109.5 . . ?
H16A C15 H16C 109.5 . . ?
H16B C15 H16C 109.5 . . ?
C14 C16 H15A 109.5 . . ?
C14 C16 H15B 109.5 . . ?
H15A C16 H15B 109.5 . . ?
C14 C16 H15C 109.5 . . ?
H15A C16 H15C 109.5 . . ?
H15B C16 H15C 109.5 . . ?
N2 C17 C18 110.3(3) . . ?
N2 C17 C19 105.1(3) . . ?
C18 C17 C19 111.1(4) . . ?
N2 C17 C14 99.1(3) . . ?
C18 C17 C14 116.0(4) . . ?
C19 C17 C14 114.0(3) . . ?
C17 C18 H19A 109.5 . . ?
C17 C18 H19B 109.5 . . ?
H19A C18 H19B 109.5 . . ?
C17 C18 H19C 109.5 . . ?
H19A C18 H19C 109.5 . . ?
H19B C18 H19C 109.5 . . ?
C17 C19 H18A 109.5 . . ?
C17 C19 H18B 109.5 . . ?
H18A C19 H18B 109.5 . . ?
C17 C19 H18C 109.5 . . ?
H18A C19 H18C 109.5 . . ?
H18B C19 H18C 109.5 . . ?
F2A C20 F1A 111.3(19) . . ?
F1 C20 F3 108.0(12) . . ?
F2A C20 F3A 101.8(19) . . ?
F1A C20 F3A 95(2) . . ?
F1 C20 F2 104.7(10) . . ?
F3 C20 F2 108.8(10) . . ?
F2A C20 C21 119.1(11) . . ?
F1A C20 C21 116.8(12) . . ?
F1 C20 C21 113.9(7) . . ?
F3 C20 C21 113.5(7) . . ?
F3A C20 C21 108.4(11) . . ?
F2 C20 C21 107.5(6) . . ?
O5 C21 C22 129.2(4) . . ?
O5 C21 C20 113.6(4) . . ?
C22 C21 C20 117.1(4) . . ?
C21 C22 C23 121.8(4) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
O4 C23 C22 128.0(4) . . ?
O4 C23 C24 113.6(5) . . ?
C22 C23 C24 118.4(5) . . ?
F5A C24 F4A 110.3(15) . . ?
F5A C24 F6A 110.0(17) . . ?
F4A C24 F6A 101.1(15) . . ?
F5 C24 F6 110.9(18) . . ?
F5 C24 F4 106.8(19) . . ?
F6 C24 F4 104.7(15) . . ?
F5A C24 C23 111.0(10) . . ?
F4A C24 C23 115.8(9) . . ?
F5 C24 C23 115.5(8) . . ?
F6A C24 C23 108.2(9) . . ?
F6 C24 C23 108.2(11) . . ?
F4 C24 C23 110.1(9) . . ?
F9A C25 F8A 109.8(16) . . ?
F7 C25 F8 106.3(12) . . ?
F9A C25 F7A 111.3(19) . . ?
F8A C25 F7A 98(2) . . ?
F7 C25 F9 106.3(15) . . ?
F8 C25 F9 109.3(12) . . ?
F9A C25 C26 119.3(8) . . ?
F8A C25 C26 106.9(11) . . ?
F7 C25 C26 114.3(8) . . ?
F8 C25 C26 112.9(8) . . ?
F7A C25 C26 109.6(12) . . ?
F9 C25 C26 107.5(7) . . ?
O6 C26 C27 128.6(4) . . ?
O6 C26 C25 116.1(4) . . ?
C27 C26 C25 115.3(4) . . ?
C28 C27 C26 121.4(4) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
O7 C28 C27 127.5(4) . . ?
O7 C28 C29 115.7(4) . . ?
C27 C28 C29 116.7(4) . . ?
F12 C29 F10 107.1(6) . . ?
F12 C29 F11 107.0(6) . . ?
F10 C29 F11 101.2(5) . . ?
F12 C29 C28 115.1(4) . . ?
F10 C29 C28 110.4(6) . . ?
F11 C29 C28 114.9(5) . . ?
F15A C30 F13A 105(3) . . ?
F15A C30 F14A 112(2) . . ?
F13A C30 F14A 107(2) . . ?
F14 C30 F13 102.8(9) . . ?
F14 C30 F15 108.1(10) . . ?
F13 C30 F15 108.8(12) . . ?
F15A C30 C31 114.6(16) . . ?
F13A C30 C31 107.4(17) . . ?
F14 C30 C31 115.4(7) . . ?
F14A C30 C31 110.9(13) . . ?
F13 C30 C31 112.3(7) . . ?
F15 C30 C31 109.1(9) . . ?
O8 C31 C32 128.0(4) . . ?
O8 C31 C30 114.3(4) . . ?
C32 C31 C30 117.5(4) . . ?
C33 C32 C31 121.9(4) . . ?
C33 C32 H32 119.0 . . ?
C31 C32 H32 119.0 . . ?
O9 C33 C32 128.6(4) . . ?
O9 C33 C34 113.7(4) . . ?
C32 C33 C34 117.5(4) . . ?
F17 C34 F16 108.6(5) . . ?
F17 C34 F18 102.9(5) . . ?
F16 C34 F18 105.0(5) . . ?
F17 C34 C33 113.2(5) . . ?
F16 C34 C33 114.9(5) . . ?
F18 C34 C33 111.3(5) . . ?
O1 N1 C13 124.8(3) . . ?
O1 N1 C14 123.1(3) . . ?
C13 N1 C14 111.1(3) . . ?
O2 N2 C13 125.0(3) . . ?
O2 N2 C17 121.6(3) . . ?
C13 N2 C17 112.3(3) . . ?
C9 N3 C7 111.4(3) . . ?
C9 N3 C8 109.4(3) . . ?
C7 N3 C8 105.9(3) . . ?
C9 N3 Co2 105.7(2) . . ?
C7 N3 Co2 111.9(2) . . ?
C8 N3 Co2 112.6(2) . . ?
C12 N4 C11 107.3(4) . . ?
C12 N4 C10 111.8(4) . . ?
C11 N4 C10 108.2(4) . . ?
C12 N4 Co2 111.8(3) . . ?
C11 N4 Co2 112.0(3) . . ?
C10 N4 Co2 105.8(2) . . ?
N2 O2 Co1 119.4(2) . . ?
C4 O3 Co2 120.8(2) . . ?
C4 O3 Co1 120.7(2) . . ?
Co2 O3 Co1 113.27(10) . . ?
C23 O4 Co1 127.6(3) . . ?
C21 O5 Co1 125.6(3) . . ?
C26 O6 Co1 120.4(2) . . ?
C28 O7 Co1 120.5(3) . . ?
C31 O8 Co2 127.1(3) . . ?
C33 O9 Co2 126.8(3) . . ?
O2 Co1 O3 89.41(9) . . ?
O2 Co1 O4 92.49(11) . . ?
O3 Co1 O4 177.48(10) . . ?
O2 Co1 O5 94.42(11) . . ?
O3 Co1 O5 92.10(9) . . ?
O4 Co1 O5 86.11(11) . . ?
O2 Co1 O6 94.95(11) . . ?
O3 Co1 O6 100.45(10) . . ?
O4 Co1 O6 81.04(11) . . ?
O5 Co1 O6 164.38(10) . . ?
O2 Co1 O7 170.86(11) . . ?
O3 Co1 O7 82.28(10) . . ?
O4 Co1 O7 95.93(12) . . ?
O5 Co1 O7 89.70(11) . . ?
O6 Co1 O7 82.89(10) . . ?
O3 Co2 O9 155.22(10) . . ?
O3 Co2 O8 93.71(10) . . ?
O9 Co2 O8 87.23(11) . . ?
O3 Co2 N4 106.29(11) . . ?
O9 Co2 N4 98.42(13) . . ?
O8 Co2 N4 91.77(12) . . ?
O3 Co2 N3 90.87(11) . . ?
O9 Co2 N3 90.39(11) . . ?
O8 Co2 N3 173.75(12) . . ?
N4 Co2 N3 82.86(12) . . ?

_refine_diff_density_max         0.662
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.070

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_compound3
_database_code_depnum_ccdc_archive 'CCDC 1539763'
_audit_update_record             
;
2017-03-23 deposited with the CCDC.
2017-05-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H33 Br Co Dy F24 N4 O11'
_chemical_formula_weight         1491.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   22.9813(8)
_cell_length_b                   12.2926(4)
_cell_length_c                   20.8211(7)
_cell_angle_alpha                90
_cell_angle_beta                 112.084(2)
_cell_angle_gamma                90
_cell_volume                     5450.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    116
_cell_measurement_theta_min      1.9390
_cell_measurement_theta_max      15.2422

_exptl_crystal_description       plate
_exptl_crystal_colour            dark-purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.817
_exptl_crystal_F_000             2908
_exptl_transmission_factor_min   0.5977
_exptl_transmission_factor_max   0.7447
_exptl_crystal_size_max          0.279
_exptl_crystal_size_mid          0.177
_exptl_crystal_size_min          0.078
_exptl_absorpt_coefficient_mu    2.536
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            80299
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_av_R_equivalents  0.1327
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.111
_diffrn_reflns_theta_max         21.731
_diffrn_reflns_theta_full        21.731
_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             6428
_reflns_number_gt                4651
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0252P)²+26.7423P] 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         6428
_refine_ls_number_parameters     757
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.0971
_refine_ls_wR_factor_gt          0.0840
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_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
C1 C 0.5904(4) 0.2368(7) 0.5701(5) 0.060(3) Uani 1 1 d . . . . .
C2 C 0.5726(4) 0.3106(7) 0.6080(4) 0.053(2) Uani 1 1 d . . . . .
H2 H 0.5302 0.3215 0.5992 0.064 Uiso 1 1 calc R U . . .
C3 C 0.6183(4) 0.3703(6) 0.6604(4) 0.039(2) Uani 1 1 d . . . . .
C4 C 0.6811(4) 0.3529(6) 0.6731(4) 0.039(2) Uani 1 1 d . . . . .
C5 C 0.6987(4) 0.2752(7) 0.6354(4) 0.048(2) Uani 1 1 d . . . . .
C6 C 0.6524(5) 0.2180(7) 0.5825(5) 0.062(3) Uani 1 1 d . . . . .
H6 H 0.6637 0.1676 0.5560 0.074 Uiso 1 1 calc R U . . .
C7 C 0.5984(4) 0.4470(7) 0.7012(4) 0.041(2) Uani 1 1 d . . . . .
C8 C 0.5496(4) 0.5136(9) 0.7741(5) 0.065(3) Uani 1 1 d . . . . .
C9 C 0.5932(6) 0.4805(11) 0.8483(5) 0.125(5) Uani 1 1 d . . . . .
H9A H 0.5923 0.5358 0.8804 0.187 Uiso 1 1 calc R U . . .
H9B H 0.5791 0.4128 0.8603 0.187 Uiso 1 1 calc R U . . .
H9C H 0.6354 0.4723 0.8502 0.187 Uiso 1 1 calc R U . . .
C10 C 0.4832(5) 0.5256(11) 0.7698(7) 0.125(5) Uani 1 1 d . . . . .
H10A H 0.4809 0.5842 0.7993 0.188 Uiso 1 1 calc R U . . .
H10B H 0.4562 0.5411 0.7228 0.188 Uiso 1 1 calc R U . . .
H10C H 0.4700 0.4593 0.7845 0.188 Uiso 1 1 calc R U . . .
C11 C 0.5765(4) 0.6089(8) 0.7474(5) 0.061(3) Uani 1 1 d . . . . .
C12 C 0.5252(5) 0.6653(8) 0.6837(5) 0.090(4) Uani 1 1 d . . . . .
H12A H 0.4973 0.7062 0.6992 0.135 Uiso 1 1 calc R U . . .
H12B H 0.5451 0.7133 0.6618 0.135 Uiso 1 1 calc R U . . .
H12C H 0.5018 0.6109 0.6512 0.135 Uiso 1 1 calc R U . . .
C13 C 0.6146(5) 0.6927(10) 0.7972(6) 0.101(4) Uani 1 1 d . . . . .
H13A H 0.5886 0.7306 0.8167 0.152 Uiso 1 1 calc R U . . .
H13B H 0.6486 0.6579 0.8337 0.152 Uiso 1 1 calc R U . . .
H13C H 0.6312 0.7434 0.7735 0.152 Uiso 1 1 calc R U . . .
C14 C 0.7670(4) 0.2571(7) 0.6489(4) 0.058(3) Uani 1 1 d . . . . .
H14A H 0.7701 0.2030 0.6164 0.069 Uiso 1 1 calc R U . . .
H14B H 0.7845 0.3244 0.6395 0.069 Uiso 1 1 calc R U . . .
C15 C 0.8727(4) 0.2242(9) 0.7258(5) 0.080(3) Uani 1 1 d . . . . .
H15A H 0.8828 0.2968 0.7165 0.121 Uiso 1 1 calc R U . . .
H15B H 0.9002 0.2030 0.7715 0.121 Uiso 1 1 calc R U . . .
H15C H 0.8777 0.1751 0.6924 0.121 Uiso 1 1 calc R U . . .
C16 C 0.7911(5) 0.1079(8) 0.7355(6) 0.087(4) Uani 1 1 d . . . . .
H16A H 0.8269 0.0784 0.7734 0.104 Uiso 1 1 calc R U . . .
H16B H 0.7845 0.0633 0.6950 0.104 Uiso 1 1 calc R U . . .
C17 C 0.7345(6) 0.1002(9) 0.7539(6) 0.091(4) Uani 1 1 d . . . . .
H17A H 0.6976 0.1196 0.7139 0.109 Uiso 1 1 calc R U . . .
H17B H 0.7295 0.0257 0.7664 0.109 Uiso 1 1 calc R U . . .
C18 C 0.7729(5) 0.1176(8) 0.8788(5) 0.088(4) Uani 1 1 d . . . . .
H18A H 0.7758 0.1663 0.9159 0.132 Uiso 1 1 calc R U . . .
H18B H 0.7501 0.0537 0.8817 0.132 Uiso 1 1 calc R U . . .
H18C H 0.8143 0.0974 0.8823 0.132 Uiso 1 1 calc R U . . .
C19 C 0.6766(5) 0.1980(9) 0.8104(6) 0.107(4) Uani 1 1 d . . . . .
H19A H 0.6803 0.2453 0.8484 0.161 Uiso 1 1 calc R U . . .
H19B H 0.6526 0.2335 0.7675 0.161 Uiso 1 1 calc R U . . .
H19C H 0.6559 0.1320 0.8144 0.161 Uiso 1 1 calc R U . . .
C20 C 0.6265(10) 0.5174(15) 0.4704(7) 0.096(4) Uani 1 1 d . . . . .
C21 C 0.6605(4) 0.5860(8) 0.5353(5) 0.057(2) Uani 1 1 d . . . . .
C22 C 0.6496(5) 0.6964(8) 0.5316(4) 0.068(3) Uani 1 1 d . . . . .
H22 H 0.6217 0.7253 0.4902 0.081 Uiso 1 1 calc R U . . .
C23 C 0.6781(4) 0.7657(7) 0.5861(5) 0.054(2) Uani 1 1 d . . . . .
C24 C 0.6609(6) 0.8868(9) 0.5777(6) 0.086(4) Uani 1 1 d . . . . .
C25 C 0.8887(8) 0.4860(16) 0.5915(8) 0.117(5) Uani 1 1 d . . . . .
C26 C 0.8672(5) 0.5602(9) 0.6359(5) 0.066(3) Uani 1 1 d . . . . .
C27 C 0.8973(5) 0.6579(10) 0.6604(6) 0.090(4) Uani 1 1 d . . . . .
H27 H 0.9295 0.6801 0.6467 0.108 Uiso 1 1 calc R U . . .
C28 C 0.8808(5) 0.7229(9) 0.7045(6) 0.070(3) Uani 1 1 d . . . . .
C29 C 0.9185(9) 0.8273(14) 0.7315(10) 0.118(5) Uani 1 1 d . . . . .
C30 C 0.9520(5) 0.5070(10) 0.8601(6) 0.070(3) Uani 1 1 d . . . . .
C31 C 0.8833(4) 0.5416(7) 0.8424(5) 0.049(2) Uani 1 1 d . . . . .
C32 C 0.8743(4) 0.6266(7) 0.8794(4) 0.056(3) Uani 1 1 d . . . . .
H32 H 0.9078 0.6508 0.9182 0.068 Uiso 1 1 calc R U . . .
C33 C 0.8167(5) 0.6783(7) 0.8609(5) 0.055(2) Uani 1 1 d . . . . .
C34 C 0.8105(7) 0.7733(11) 0.9054(7) 0.093(4) Uani 1 1 d . . . . .
C35 C 0.9598(6) 0.2181(11) 0.9689(7) 0.091(4) Uani 1 1 d . . . . .
C36 C 0.8982(4) 0.2808(8) 0.9327(6) 0.058(3) Uani 1 1 d . . . . .
C37 C 0.8746(5) 0.3449(8) 0.9699(5) 0.065(3) Uani 1 1 d . . . . .
H37 H 0.8985 0.3550 1.0168 0.078 Uiso 1 1 calc R U . . .
C38 C 0.8167(5) 0.3963(7) 0.9421(5) 0.060(3) Uani 1 1 d . . . . .
C39 C 0.7924(7) 0.4588(12) 0.9890(6) 0.089(4) Uani 1 1 d . . . . .
N1 N 0.5545(3) 0.4235(7) 0.7290(4) 0.0561(19) Uani 1 1 d . . . . .
N2 N 0.6161(3) 0.5490(5) 0.7165(3) 0.0406(17) Uani 1 1 d . . . . .
N3 N 0.8063(3) 0.2206(6) 0.7210(4) 0.056(2) Uani 1 1 d . . . . .
N4 N 0.7398(3) 0.1723(6) 0.8117(4) 0.062(2) Uani 1 1 d . . . . .
O1 O 0.5279(3) 0.3324(6) 0.7254(4) 0.084(2) Uani 1 1 d . . . . .
O2 O 0.6533(2) 0.6018(4) 0.6935(3) 0.0479(14) Uani 1 1 d . . . . .
O3 O 0.7268(2) 0.4072(4) 0.7243(2) 0.0366(12) Uani 1 1 d . . . . .
O4 O 0.6955(3) 0.5340(5) 0.5860(3) 0.0562(16) Uani 1 1 d . . . . .
O5 O 0.7175(3) 0.7422(4) 0.6438(3) 0.0563(16) Uani 1 1 d . . . . .
O6 O 0.8222(3) 0.5208(5) 0.6484(3) 0.0629(17) Uani 1 1 d . . . . .
O7 O 0.8392(3) 0.7067(5) 0.7273(3) 0.0607(17) Uani 1 1 d . . . . .
O8 O 0.8434(2) 0.4915(4) 0.7921(3) 0.0451(14) Uani 1 1 d . . . . .
O9 O 0.7681(3) 0.6602(5) 0.8094(3) 0.0515(15) Uani 1 1 d . . . . .
O10 O 0.8744(3) 0.2619(5) 0.8684(3) 0.0581(16) Uani 1 1 d . . . . .
O11 O 0.7796(3) 0.3963(5) 0.8795(3) 0.0563(16) Uani 1 1 d . . . . .
F1 F 0.5682(14) 0.493(4) 0.468(2) 0.163(16) Uani 0.6 1 d . . P A 1
F2 F 0.6490(18) 0.427(2) 0.4694(11) 0.116(10) Uani 0.6 1 d . . P A 1
F3 F 0.624(3) 0.564(2) 0.4141(9) 0.147(11) Uani 0.6 1 d . . P A 1
F2A F 0.672(2) 0.483(10) 0.449(4) 0.27(4) Uani 0.4 1 d . . P A 2
F3A F 0.5821(18) 0.570(3) 0.4211(19) 0.097(10) Uani 0.4 1 d . . P A 2
F1A F 0.603(4) 0.436(5) 0.482(2) 0.18(4) Uani 0.4 1 d . . P A 2
F4 F 0.7131(4) 0.9457(5) 0.5968(4) 0.132(3) Uani 1 1 d . . . . .
F5 F 0.6315(5) 0.9147(6) 0.6169(5) 0.146(3) Uani 1 1 d . . . . .
F6 F 0.6279(4) 0.9163(5) 0.5141(4) 0.133(3) Uani 1 1 d . . . . .
F7 F 0.9345(6) 0.5253(10) 0.5792(8) 0.248(7) Uani 1 1 d . . . . .
F8 F 0.8987(7) 0.3932(8) 0.6086(6) 0.214(7) Uani 1 1 d . . . . .
F9 F 0.8491(6) 0.4844(11) 0.5300(5) 0.220(6) Uani 1 1 d . . . . .
F10 F 0.9768(4) 0.8167(8) 0.7490(6) 0.187(5) Uani 1 1 d . . . . .
F11 F 0.9138(6) 0.8648(10) 0.7848(7) 0.238(7) Uani 1 1 d . . . . .
F12 F 0.9031(6) 0.8992(9) 0.6865(7) 0.271(9) Uani 1 1 d . . . . .
F13 F 0.9837(3) 0.4970(7) 0.9269(3) 0.122(3) Uani 1 1 d . . . . .
F14 F 0.9576(3) 0.4134(6) 0.8340(4) 0.115(2) Uani 1 1 d . . . . .
F15 F 0.9820(3) 0.5775(7) 0.8384(4) 0.136(3) Uani 1 1 d . . . . .
F16 F 0.8471(4) 0.7616(7) 0.9709(4) 0.159(4) Uani 1 1 d . . . . .
F17 F 0.7579(4) 0.7908(8) 0.9050(5) 0.182(5) Uani 1 1 d . . . . .
F18 F 0.8321(6) 0.8608(7) 0.8886(6) 0.201(5) Uani 1 1 d . . . . .
F19 F 1.0020(3) 0.2432(8) 0.9470(5) 0.160(4) Uani 1 1 d . . . . .
F20 F 0.9491(3) 0.1134(6) 0.9603(4) 0.134(3) Uani 1 1 d . . . . .
F21 F 0.9825(3) 0.2294(7) 1.0364(4) 0.141(3) Uani 1 1 d . . . . .
F22 F 0.7433(4) 0.4005(8) 0.9938(4) 0.153(3) Uani 1 1 d . . . . .
F23 F 0.8290(4) 0.4665(9) 1.0513(4) 0.183(5) Uani 1 1 d . . . . .
F24 F 0.7655(4) 0.5496(6) 0.9637(4) 0.134(3) Uani 1 1 d . . . . .
Co1 Co 0.79077(5) 0.31747(9) 0.79942(6) 0.0453(3) Uani 1 1 d . . . . .
Br1 Br 0.52778(5) 0.15742(10) 0.49889(7) 0.1069(5) Uani 1 1 d . . . . .
Dy1 Dy 0.75685(2) 0.58079(3) 0.70319(2) 0.04010(14) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.364(11) . ?
C1 C6 1.368(12) . ?
C1 Br1 1.901(8) . ?
C2 C3 1.403(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.382(10) . ?
C3 C7 1.452(11) . ?
C4 O3 1.356(8) . ?
C4 C5 1.389(10) . ?
C5 C6 1.400(11) . ?
C5 C14 1.505(11) . ?
C6 H6 0.9300 . ?
C7 N2 1.320(9) . ?
C7 N1 1.370(10) . ?
C8 N1 1.483(11) . ?
C8 C10 1.503(13) . ?
C8 C11 1.525(13) . ?
C8 C9 1.546(13) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 N2 1.490(10) . ?
C11 C13 1.491(12) . ?
C11 C12 1.565(12) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 N3 1.501(10) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 N3 1.492(10) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 N3 1.487(12) . ?
C16 C17 1.489(14) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 N4 1.464(12) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 N4 1.476(11) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 N4 1.476(11) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 F1A 1.20(4) . ?
C20 F2 1.23(3) . ?
C20 F3 1.29(3) . ?
C20 F3A 1.32(3) . ?
C20 F2A 1.34(5) . ?
C20 F1 1.35(4) . ?
C20 C21 1.534(14) . ?
C21 O4 1.237(10) . ?
C21 C22 1.377(12) . ?
C22 C23 1.374(12) . ?
C22 H22 0.9300 . ?
C23 O5 1.236(9) . ?
C23 C24 1.533(14) . ?
C24 F5 1.287(14) . ?
C24 F6 1.305(11) . ?
C24 F4 1.328(12) . ?
C25 F8 1.192(17) . ?
C25 F9 1.262(17) . ?
C25 F7 1.268(16) . ?
C25 C26 1.509(16) . ?
C26 O6 1.254(10) . ?
C26 C27 1.383(14) . ?
C27 C28 1.374(14) . ?
C27 H27 0.9300 . ?
C28 O7 1.234(11) . ?
C28 C29 1.532(17) . ?
C29 F12 1.239(18) . ?
C29 F11 1.242(15) . ?
C29 F10 1.257(17) . ?
C30 F15 1.291(11) . ?
C30 F14 1.299(11) . ?
C30 F13 1.312(11) . ?
C30 C31 1.540(13) . ?
C31 O8 1.263(9) . ?
C31 C32 1.359(11) . ?
C32 C33 1.387(12) . ?
C32 H32 0.9300 . ?
C33 O9 1.244(10) . ?
C33 C34 1.531(13) . ?
C34 F17 1.224(14) . ?
C34 F18 1.286(15) . ?
C34 F16 1.314(13) . ?
C35 F19 1.254(14) . ?
C35 F21 1.310(13) . ?
C35 F20 1.310(13) . ?
C35 C36 1.538(13) . ?
C36 O10 1.263(10) . ?
C36 C37 1.353(12) . ?
C37 C38 1.387(12) . ?
C37 H37 0.9300 . ?
C38 O11 1.260(10) . ?
C38 C39 1.506(14) . ?
C39 F23 1.255(13) . ?
C39 F24 1.289(12) . ?
C39 F22 1.372(14) . ?
N1 O1 1.265(9) . ?
N2 O2 1.300(8) . ?
N3 Co1 2.155(7) . ?
N4 Co1 2.202(7) . ?
O2 Dy1 2.327(5) . ?
O3 Co1 2.024(5) . ?
O3 Dy1 2.336(5) . ?
O4 Dy1 2.385(6) . ?
O5 Dy1 2.333(6) . ?
O6 Dy1 2.322(6) . ?
O7 Dy1 2.348(6) . ?
O8 Dy1 2.412(5) . ?
O9 Dy1 2.341(5) . ?
O10 Co1 2.036(6) . ?
O11 Co1 2.027(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 121.4(8) . . ?
C2 C1 Br1 119.3(7) . . ?
C6 C1 Br1 119.3(7) . . ?
C1 C2 C3 119.9(8) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C4 C3 C2 119.4(8) . . ?
C4 C3 C7 121.6(7) . . ?
C2 C3 C7 119.1(8) . . ?
O3 C4 C3 121.2(7) . . ?
O3 C4 C5 118.5(7) . . ?
C3 C4 C5 120.2(7) . . ?
C4 C5 C6 119.6(8) . . ?
C4 C5 C14 120.1(7) . . ?
C6 C5 C14 120.2(8) . . ?
C1 C6 C5 119.5(9) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
N2 C7 N1 107.8(8) . . ?
N2 C7 C3 128.6(8) . . ?
N1 C7 C3 123.6(8) . . ?
N1 C8 C10 110.7(9) . . ?
N1 C8 C11 101.8(7) . . ?
C10 C8 C11 116.4(9) . . ?
N1 C8 C9 105.2(9) . . ?
C10 C8 C9 110.4(9) . . ?
C11 C8 C9 111.6(9) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 C13 110.3(8) . . ?
N2 C11 C8 100.0(7) . . ?
C13 C11 C8 119.3(8) . . ?
N2 C11 C12 104.0(7) . . ?
C13 C11 C12 110.0(9) . . ?
C8 C11 C12 111.7(8) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C14 C5 115.0(7) . . ?
N3 C14 H14A 108.5 . . ?
C5 C14 H14A 108.5 . . ?
N3 C14 H14B 108.5 . . ?
C5 C14 H14B 108.5 . . ?
H14A C14 H14B 107.5 . . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 C17 113.9(8) . . ?
N3 C16 H16A 108.8 . . ?
C17 C16 H16A 108.8 . . ?
N3 C16 H16B 108.8 . . ?
C17 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
N4 C17 C16 111.2(9) . . ?
N4 C17 H17A 109.4 . . ?
C16 C17 H17A 109.4 . . ?
N4 C17 H17B 109.4 . . ?
C16 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
N4 C18 H18A 109.5 . . ?
N4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N4 C19 H19A 109.5 . . ?
N4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
F2 C20 F3 105(3) . . ?
F1A C20 F3A 107(4) . . ?
F1A C20 F2A 105(5) . . ?
F3A C20 F2A 112(4) . . ?
F2 C20 F1 102(3) . . ?
F3 C20 F1 111(3) . . ?
F1A C20 C21 114(3) . . ?
F2 C20 C21 115.7(18) . . ?
F3 C20 C21 113.1(17) . . ?
F3A C20 C21 113.8(19) . . ?
F2A C20 C21 105(2) . . ?
F1 C20 C21 109.0(18) . . ?
O4 C21 C22 127.1(8) . . ?
O4 C21 C20 114.8(11) . . ?
C22 C21 C20 118.1(11) . . ?
C23 C22 C21 123.0(8) . . ?
C23 C22 H22 118.5 . . ?
C21 C22 H22 118.5 . . ?
O5 C23 C22 127.3(9) . . ?
O5 C23 C24 113.7(8) . . ?
C22 C23 C24 119.0(9) . . ?
F5 C24 F6 109.0(12) . . ?
F5 C24 F4 107.1(10) . . ?
F6 C24 F4 105.5(10) . . ?
F5 C24 C23 111.1(10) . . ?
F6 C24 C23 114.4(10) . . ?
F4 C24 C23 109.3(10) . . ?
F8 C25 F9 105.8(19) . . ?
F8 C25 F7 110.1(15) . . ?
F9 C25 F7 97.9(12) . . ?
F8 C25 C26 117.8(12) . . ?
F9 C25 C26 110.7(13) . . ?
F7 C25 C26 112.4(16) . . ?
O6 C26 C27 126.5(10) . . ?
O6 C26 C25 112.3(11) . . ?
C27 C26 C25 121.2(12) . . ?
C28 C27 C26 121.8(10) . . ?
C28 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
O7 C28 C27 127.7(10) . . ?
O7 C28 C29 114.0(11) . . ?
C27 C28 C29 118.2(12) . . ?
F12 C29 F11 108.4(18) . . ?
F12 C29 F10 105.2(14) . . ?
F11 C29 F10 102.7(17) . . ?
F12 C29 C28 111.0(15) . . ?
F11 C29 C28 114.3(13) . . ?
F10 C29 C28 114.4(15) . . ?
F15 C30 F14 107.3(9) . . ?
F15 C30 F13 106.1(9) . . ?
F14 C30 F13 104.9(10) . . ?
F15 C30 C31 111.4(9) . . ?
F14 C30 C31 113.5(9) . . ?
F13 C30 C31 113.0(9) . . ?
O8 C31 C32 128.9(8) . . ?
O8 C31 C30 115.0(8) . . ?
C32 C31 C30 115.9(9) . . ?
C31 C32 C33 121.8(8) . . ?
C31 C32 H32 119.1 . . ?
C33 C32 H32 119.1 . . ?
O9 C33 C32 127.8(8) . . ?
O9 C33 C34 113.6(9) . . ?
C32 C33 C34 118.6(9) . . ?
F17 C34 F18 109.4(13) . . ?
F17 C34 F16 105.8(13) . . ?
F18 C34 F16 102.3(11) . . ?
F17 C34 C33 116.5(11) . . ?
F18 C34 C33 109.8(12) . . ?
F16 C34 C33 112.1(10) . . ?
F19 C35 F21 108.3(11) . . ?
F19 C35 F20 108.8(13) . . ?
F21 C35 F20 103.3(11) . . ?
F19 C35 C36 113.2(11) . . ?
F21 C35 C36 113.2(12) . . ?
F20 C35 C36 109.5(10) . . ?
O10 C36 C37 127.4(9) . . ?
O10 C36 C35 112.3(10) . . ?
C37 C36 C35 120.3(10) . . ?
C36 C37 C38 123.6(9) . . ?
C36 C37 H37 118.2 . . ?
C38 C37 H37 118.2 . . ?
O11 C38 C37 127.0(9) . . ?
O11 C38 C39 113.5(10) . . ?
C37 C38 C39 119.4(10) . . ?
F23 C39 F24 112.9(12) . . ?
F23 C39 F22 102.4(11) . . ?
F24 C39 F22 101.6(11) . . ?
F23 C39 C38 116.2(11) . . ?
F24 C39 C38 114.4(10) . . ?
F22 C39 C38 107.3(10) . . ?
O1 N1 C7 125.3(8) . . ?
O1 N1 C8 123.2(7) . . ?
C7 N1 C8 110.7(8) . . ?
O2 N2 C7 124.7(7) . . ?
O2 N2 C11 120.3(7) . . ?
C7 N2 C11 113.1(7) . . ?
C16 N3 C15 109.0(8) . . ?
C16 N3 C14 112.5(7) . . ?
C15 N3 C14 105.8(7) . . ?
C16 N3 Co1 104.1(6) . . ?
C15 N3 Co1 112.9(5) . . ?
C14 N3 Co1 112.6(5) . . ?
C17 N4 C18 110.9(8) . . ?
C17 N4 C19 109.7(9) . . ?
C18 N4 C19 105.6(8) . . ?
C17 N4 Co1 106.2(6) . . ?
C18 N4 Co1 111.8(6) . . ?
C19 N4 Co1 112.7(6) . . ?
N2 O2 Dy1 134.9(4) . . ?
C4 O3 Co1 117.5(4) . . ?
C4 O3 Dy1 119.9(4) . . ?
Co1 O3 Dy1 117.6(2) . . ?
C21 O4 Dy1 133.9(6) . . ?
C23 O5 Dy1 135.3(5) . . ?
C26 O6 Dy1 135.7(6) . . ?
C28 O7 Dy1 134.7(7) . . ?
C31 O8 Dy1 123.1(5) . . ?
C33 O9 Dy1 129.3(5) . . ?
C36 O10 Co1 127.2(6) . . ?
C38 O11 Co1 127.2(6) . . ?
O3 Co1 O11 95.5(2) . . ?
O3 Co1 O10 161.2(2) . . ?
O11 Co1 O10 87.5(2) . . ?
O3 Co1 N3 89.7(2) . . ?
O11 Co1 N3 174.4(3) . . ?
O10 Co1 N3 88.2(3) . . ?
O3 Co1 N4 105.5(2) . . ?
O11 Co1 N4 93.1(3) . . ?
O10 Co1 N4 92.7(3) . . ?
N3 Co1 N4 83.5(3) . . ?
O6 Dy1 O2 145.34(19) . . ?
O6 Dy1 O5 101.7(2) . . ?
O2 Dy1 O5 71.3(2) . . ?
O6 Dy1 O3 95.4(2) . . ?
O2 Dy1 O3 75.66(18) . . ?
O5 Dy1 O3 142.52(18) . . ?
O6 Dy1 O9 137.3(2) . . ?
O2 Dy1 O9 77.38(19) . . ?
O5 Dy1 O9 91.65(19) . . ?
O3 Dy1 O9 97.97(18) . . ?
O6 Dy1 O7 72.3(2) . . ?
O2 Dy1 O7 131.4(2) . . ?
O5 Dy1 O7 70.9(2) . . ?
O3 Dy1 O7 146.51(19) . . ?
O9 Dy1 O7 74.3(2) . . ?
O6 Dy1 O4 70.3(2) . . ?
O2 Dy1 O4 75.29(19) . . ?
O5 Dy1 O4 72.57(19) . . ?
O3 Dy1 O4 82.49(18) . . ?
O9 Dy1 O4 151.6(2) . . ?
O7 Dy1 O4 119.8(2) . . ?
O6 Dy1 O8 74.53(19) . . ?
O2 Dy1 O8 129.73(18) . . ?
O5 Dy1 O8 146.84(19) . . ?
O3 Dy1 O8 69.95(17) . . ?
O9 Dy1 O8 72.47(18) . . ?
O7 Dy1 O8 76.7(2) . . ?
O4 Dy1 O8 132.47(19) . . ?

_refine_diff_density_max         0.975
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.091

