# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
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data_1
_audit_creation_date             2014-06-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.05.21 svn.r2942 for OlexSys, GUI svn.r4846)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C70 H90 Br2 Co2 N6 O2, 2(C32 H12 B F24), C H2 Cl2'
_chemical_formula_sum            'C135 H116 B2 Br2 Cl2 Co2 F48 N6 O2'
_chemical_formula_weight         3136.53
_chemical_melting_point          ?
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'
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.3372(4)
_cell_length_b                   16.1753(4)
_cell_length_c                   17.2852(5)
_cell_angle_alpha                78.5930(10)
_cell_angle_beta                 70.0310(10)
_cell_angle_gamma                84.1290(10)
_cell_volume                     3433.12(17)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    0.981
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            ?
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.990
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8464
_reflns_number_total             12056
_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2013)'
_refine_diff_density_max         0.838
_refine_diff_density_min         -1.143
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     913
_refine_ls_number_reflns         12056
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0657
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0670P)²+9.5282P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1511
_refine_ls_wR_factor_ref         0.1726
_refine_special_details          
;
 Comments
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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_symmetry_multiplicity
_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
Br1 Br 0.44837(5) 1.06890(3) 0.57003(4) 0.05419(18) Uani 1 1 d . . . . .
Co1 Co 0.43356(5) 0.91798(4) 0.57972(4) 0.03166(17) Uani 1 1 d . . . . .
F5 F -0.1104(2) 0.80754(19) 0.03758(19) 0.0498(7) Uani 1 1 d . . . . .
F21 F 0.4197(3) 0.51678(19) 0.42932(19) 0.0525(8) Uani 1 1 d . . . . .
F24 F 0.0722(3) 0.7904(2) 0.4403(2) 0.0589(9) Uani 1 1 d . . . . .
F4 F -0.1163(3) 0.6884(2) 0.0037(2) 0.0596(9) Uani 1 1 d . . . . .
F3 F -0.3030(2) 0.5442(2) 0.35286(19) 0.0520(8) Uani 1 1 d . . . . .
F20 F 0.4931(2) 0.5383(2) 0.2960(2) 0.0603(9) Uani 1 1 d . . . . .
F1 F -0.1641(2) 0.47381(19) 0.3695(2) 0.0573(8) Uani 1 1 d . . . . .
F2 F -0.2132(3) 0.5884(2) 0.41804(19) 0.0585(9) Uani 1 1 d . . . . .
F23 F 0.1228(3) 0.7037(2) 0.53224(19) 0.0568(8) Uani 1 1 d . . . . .
F6 F -0.2536(2) 0.7383(2) 0.0927(2) 0.0568(8) Uani 1 1 d . . . . .
F19 F 0.3895(3) 0.43469(19) 0.3566(2) 0.0662(10) Uani 1 1 d . . . . .
F12 F 0.5639(2) 0.7531(2) 0.0337(2) 0.0640(9) Uani 1 1 d . . . . .
F13 F 0.3371(3) 0.5683(2) -0.13561(19) 0.0636(9) Uani 1 1 d . . . . .
F22 F -0.0103(3) 0.6770(3) 0.4988(2) 0.0769(11) Uani 1 1 d . . . . .
F8 F 0.1067(3) 0.9722(2) 0.1827(2) 0.0772(11) Uani 1 1 d . . . . .
O1 O 0.3059(3) 1.0099(2) 0.8008(2) 0.0522(10) Uani 1 1 d . . . . .
F18 F 0.0868(3) 0.3170(2) 0.2123(3) 0.0827(13) Uani 1 1 d . . . . .
F17 F 0.2151(3) 0.3132(2) 0.2563(3) 0.0813(12) Uani 1 1 d . . . . .
F9 F 0.2197(3) 1.03705(19) 0.0746(3) 0.0768(12) Uani 1 1 d . . . . .
N2 N 0.5158(3) 0.8503(2) 0.6553(2) 0.0333(9) Uani 1 1 d . . . . .
F7 F 0.0913(3) 0.9786(2) 0.0635(3) 0.0861(13) Uani 1 1 d . . . . .
C46 C 0.2272(4) 0.8877(3) 0.0927(3) 0.0362(11) Uani 1 1 d . . . . .
C44 C 0.2310(4) 0.7335(3) 0.1205(3) 0.0316(10) Uani 1 1 d . . . . .
C45 C 0.1758(4) 0.8115(3) 0.1269(3) 0.0338(10) Uani 1 1 d . . . . .
H45 H 0.1010 0.8126 0.1555 0.041 Uiso 1 1 calc R . . . .
F10 F 0.5357(3) 0.7990(4) -0.0789(2) 0.0983(16) Uani 1 1 d . . . . .
N3 N 0.2930(3) 0.9144(2) 0.6909(2) 0.0352(9) Uani 1 1 d . . . . .
F14 F 0.4719(3) 0.5174(3) -0.1044(2) 0.0924(14) Uani 1 1 d . . . . .
C36 C 0.0456(4) 0.6485(3) 0.1884(3) 0.0313(10) Uani 1 1 d . . . . .
C48 C 0.3924(4) 0.8135(3) 0.0434(3) 0.0352(11) Uani 1 1 d . . . . .
F11 F 0.5539(3) 0.8841(2) -0.0070(4) 0.1042(17) Uani 1 1 d . . . . .
C53 C 0.2762(4) 0.5675(3) 0.0392(3) 0.0351(11) Uani 1 1 d . . . . .
H53 H 0.2941 0.6212 0.0051 0.042 Uiso 1 1 calc R . . . .
C52 C 0.2200(3) 0.5632(3) 0.1239(3) 0.0307(10) Uani 1 1 d . . . . .
F15 F 0.3655(4) 0.4364(2) -0.1207(2) 0.1041(17) Uani 1 1 d . . . . .
C22 C 0.7400(4) 0.9353(3) 0.6953(4) 0.0476(13) Uani 1 1 d . . . . .
H22 H 0.7497 0.9698 0.7306 0.057 Uiso 1 1 calc R . . . .
C50 C 0.1621(4) 0.9689(3) 0.1024(4) 0.0493(14) Uani 1 1 d . . . . .
C40 C -0.1071(4) 0.6858(3) 0.1384(3) 0.0328(10) Uani 1 1 d . . . . .
C17 C 0.2422(4) 0.9034(3) 0.4908(3) 0.0452(12) Uani 1 1 d . . . . .
H17A H 0.2799 0.9495 0.4966 0.068 Uiso 1 1 calc GR . . . .
H17B H 0.1992 0.8753 0.5463 0.068 Uiso 1 1 calc GR . . . .
H17C H 0.1954 0.9262 0.4579 0.068 Uiso 1 1 calc GR . . . .
C43 C -0.1478(4) 0.7296(3) 0.0690(3) 0.0425(12) Uani 1 1 d . . . . .
C54 C 0.3071(4) 0.4950(3) 0.0025(3) 0.0390(11) Uani 1 1 d . . . . .
C47 C 0.3356(4) 0.8899(3) 0.0507(3) 0.0374(11) Uani 1 1 d . . . . .
H47 H 0.3701 0.9420 0.0276 0.045 Uiso 1 1 calc R . . . .
C4BA C 0.1942(4) 0.4820(3) 0.1701(3) 0.0340(10) Uani 1 1 d . . . . .
H4BA H 0.1552 0.4764 0.2281 0.041 Uiso 1 1 calc R . . . .
C41 C 0.0006(4) 0.6889(3) 0.1276(3) 0.0332(10) Uani 1 1 d . . . . .
H41 H 0.0457 0.7196 0.0771 0.040 Uiso 1 1 calc R . . . .
C42 C -0.2044(4) 0.5524(3) 0.3530(3) 0.0444(12) Uani 1 1 d . . . . .
C19 C 0.5256(6) 0.6692(4) 0.4901(4) 0.0696(19) Uani 1 1 d . . . . .
H19A H 0.5012 0.6119 0.4984 0.104 Uiso 1 1 calc GR . . . .
H19B H 0.5178 0.6836 0.5444 0.104 Uiso 1 1 calc GR . . . .
H19C H 0.6008 0.6718 0.4548 0.104 Uiso 1 1 calc GR . . . .
C3 C 0.3543(4) 0.7711(3) 0.7163(3) 0.0348(10) Uani 1 1 d . . . . .
H3 H 0.3309 0.7208 0.7612 0.042 Uiso 1 1 calc R . . . .
C55 C 0.2808(4) 0.4159(3) 0.0492(3) 0.0376(11) Uani 1 1 d . . . . .
H55 H 0.3012 0.3669 0.0240 0.045 Uiso 1 1 calc R . . . .
C56 C 0.2233(4) 0.4094(3) 0.1344(3) 0.0350(11) Uani 1 1 d . . . . .
C37 C -0.0259(4) 0.6044(3) 0.2606(3) 0.0329(10) Uani 1 1 d . . . . .
H37 H 0.0003 0.5757 0.3038 0.039 Uiso 1 1 calc R . . . .
F16 F 0.2348(4) 0.2614(2) 0.1505(3) 0.1067(18) Uani 1 1 d . . . . .
C25 C 0.7122(4) 0.8318(3) 0.5933(3) 0.0416(12) Uani 1 1 d . . . . .
C14 C 0.4123(4) 0.7814(3) 0.3223(3) 0.0440(12) Uani 1 1 d . . . . .
C35 C 0.3215(6) 1.0621(4) 0.8548(4) 0.0703(19) Uani 1 1 d . . . . .
H35A H 0.3529 1.1152 0.8211 0.105 Uiso 1 1 calc GR . . . .
H35B H 0.3696 1.0322 0.8840 0.105 Uiso 1 1 calc GR . . . .
H35C H 0.2525 1.0743 0.8959 0.105 Uiso 1 1 calc GR . . . .
C65 C 0.1388(4) 0.6724(3) 0.3259(3) 0.0357(11) Uani 1 1 d . . . . .
H65 H 0.0812 0.7092 0.3186 0.043 Uiso 1 1 calc R . . . .
C15 C 0.4726(5) 0.7291(4) 0.3651(3) 0.0493(14) Uani 1 1 d . . . . .
H15 H 0.5244 0.6909 0.3367 0.059 Uiso 1 1 calc R . . . .
C62 C 0.3084(4) 0.5711(3) 0.3478(3) 0.0354(11) Uani 1 1 d . . . . .
C39 C -0.1763(4) 0.6418(3) 0.2113(3) 0.0372(11) Uani 1 1 d . . . . .
H39 H -0.2502 0.6401 0.2192 0.045 Uiso 1 1 calc R . . . .
N1 N 0.3794(3) 0.8041(2) 0.5695(2) 0.0356(9) Uani 1 1 d . . . . .
C18 C 0.4270(5) 0.7788(4) 0.2325(3) 0.0545(14) Uani 1 1 d . . . . .
H18A H 0.4854 0.7385 0.2116 0.082 Uiso 1 1 calc GR . . . .
H18B H 0.4442 0.8350 0.1989 0.082 Uiso 1 1 calc GR . . . .
H18C H 0.3610 0.7612 0.2287 0.082 Uiso 1 1 calc GR . . . .
C38 C -0.1340(4) 0.6007(3) 0.2720(3) 0.0342(10) Uani 1 1 d . . . . .
C23 C 0.8286(4) 0.9005(4) 0.6402(4) 0.0518(14) Uani 1 1 d . . . . .
C26 C 0.5426(4) 0.9603(4) 0.7591(3) 0.0480(13) Uani 1 1 d . . . . .
H26A H 0.5677 0.9884 0.7941 0.072 Uiso 1 1 calc GR . . . .
H26B H 0.4928 0.9168 0.7948 0.072 Uiso 1 1 calc GR . . . .
H26C H 0.5062 1.0019 0.7274 0.072 Uiso 1 1 calc GR . . . .
C33 C 0.1131(4) 1.1013(3) 0.6573(3) 0.0486(13) Uani 1 1 d . . . . .
H33 H 0.0669 1.1206 0.6256 0.058 Uiso 1 1 calc R . . . .
C49 C 0.3414(4) 0.7373(3) 0.0778(3) 0.0331(10) Uani 1 1 d . . . . .
H49 H 0.3827 0.6861 0.0721 0.040 Uiso 1 1 calc R . . . .
C24 C 0.8138(4) 0.8498(3) 0.5901(4) 0.0482(13) Uani 1 1 d . . . . .
H24 H 0.8745 0.8264 0.5522 0.058 Uiso 1 1 calc R . . . .
C13 C 0.3353(4) 0.8353(3) 0.3656(3) 0.0449(12) Uani 1 1 d . . . . .
H13 H 0.2907 0.8691 0.3381 0.054 Uiso 1 1 calc R . . . .
C21 C 0.6364(4) 0.9201(3) 0.6995(3) 0.0408(12) Uani 1 1 d . . . . .
C64 C 0.1599(4) 0.6631(3) 0.3999(3) 0.0379(11) Uani 1 1 d . . . . .
C67 C 0.0869(4) 0.7077(4) 0.4678(3) 0.0464(13) Uani 1 1 d . . . . .
C7 C 0.1842(4) 0.8220(3) 0.8269(3) 0.0467(13) Uani 1 1 d . . . . .
C59 C 0.1907(4) 0.3258(3) 0.1865(3) 0.0415(12) Uani 1 1 d . . . . .
C5 C 0.5162(4) 0.7275(3) 0.7655(3) 0.0396(11) Uani 1 1 d . . . . .
H5A H 0.5903 0.7417 0.7536 0.059 Uiso 1 1 calc GR . . . .
H5B H 0.5144 0.6699 0.7562 0.059 Uiso 1 1 calc GR . . . .
H5C H 0.4751 0.7313 0.8239 0.059 Uiso 1 1 calc GR . . . .
C34 C 0.1645(4) 1.0212(3) 0.6538(3) 0.0453(13) Uani 1 1 d . . . . .
H34 H 0.1544 0.9867 0.6187 0.054 Uiso 1 1 calc R . . . .
C4 C 0.4683(4) 0.7882(3) 0.7088(3) 0.0315(10) Uani 1 1 d . . . . .
C20 C 0.6235(4) 0.8683(3) 0.6491(3) 0.0368(11) Uani 1 1 d . . . . .
C12 C 0.3213(4) 0.8413(3) 0.4476(3) 0.0392(11) Uani 1 1 d . . . . .
C29 C 0.2298(4) 0.9930(3) 0.7012(3) 0.0390(11) Uani 1 1 d . . . . .
C28 C 0.6988(4) 0.7716(3) 0.5421(4) 0.0501(14) Uani 1 1 d . . . . .
H28A H 0.7681 0.7600 0.5011 0.075 Uiso 1 1 calc GR . . . .
H28B H 0.6487 0.7966 0.5129 0.075 Uiso 1 1 calc GR . . . .
H28C H 0.6710 0.7188 0.5788 0.075 Uiso 1 1 calc GR . . . .
C11 C 0.3842(4) 0.7882(3) 0.4882(3) 0.0399(11) Uani 1 1 d . . . . .
C66 C 0.4011(5) 0.5164(3) 0.3579(3) 0.0470(13) Uani 1 1 d . . . . .
C61 C 0.2853(4) 0.5793(3) 0.2748(3) 0.0316(10) Uani 1 1 d . . . . .
H61 H 0.3295 0.5496 0.2323 0.038 Uiso 1 1 calc R . . . .
B1 B 0.1748(4) 0.6444(3) 0.1717(3) 0.0310(11) Uani 1 1 d . . . . .
C16 C 0.4596(5) 0.7308(3) 0.4482(3) 0.0467(13) Uani 1 1 d . . . . .
C6 C 0.2733(4) 0.8451(3) 0.7422(3) 0.0346(11) Uani 1 1 d . . . . .
C32 C 0.1295(5) 1.1514(4) 0.7063(4) 0.0532(14) Uani 1 1 d . . . . .
H32 H 0.0961 1.2062 0.7071 0.064 Uiso 1 1 calc R . . . .
C63 C 0.2448(4) 0.6118(3) 0.4130(3) 0.0384(11) Uani 1 1 d . . . . .
H63 H 0.2590 0.6047 0.4642 0.046 Uiso 1 1 calc R . . . .
C51 C 0.5106(4) 0.8128(3) -0.0017(3) 0.0441(12) Uani 1 1 d . . . . .
C31 C 0.1938(4) 1.1238(3) 0.7549(4) 0.0501(14) Uani 1 1 d . . . . .
H31 H 0.2035 1.1592 0.7895 0.060 Uiso 1 1 calc R . . . .
C2 C 0.3492(4) 0.7490(3) 0.6356(3) 0.0372(11) Uani 1 1 d . . . . .
C10 C 0.1267(5) 0.7447(4) 0.8237(4) 0.0662(18) Uani 1 1 d . . . . .
H10A H 0.0998 0.7578 0.7763 0.099 Uiso 1 1 calc GR . . . .
H10B H 0.0669 0.7314 0.8757 0.099 Uiso 1 1 calc GR . . . .
H10C H 0.1772 0.6960 0.8168 0.099 Uiso 1 1 calc GR . . . .
C30 C 0.2446(4) 1.0444(3) 0.7534(3) 0.0437(12) Uani 1 1 d . . . . .
C60 C 0.1995(4) 0.6294(3) 0.2603(3) 0.0308(10) Uani 1 1 d . . . . .
C9 C 0.2359(5) 0.7996(4) 0.8957(3) 0.0583(16) Uani 1 1 d . . . . .
H9A H 0.2850 0.7505 0.8855 0.087 Uiso 1 1 calc GR . . . .
H9B H 0.1803 0.7863 0.9502 0.087 Uiso 1 1 calc GR . . . .
H9C H 0.2754 0.8477 0.8951 0.087 Uiso 1 1 calc GR . . . .
C1 C 0.3076(5) 0.6643(3) 0.6423(4) 0.0538(15) Uani 1 1 d . . . . .
H1A H 0.3527 0.6200 0.6630 0.081 Uiso 1 1 calc GR . . . .
H1B H 0.3087 0.6567 0.5872 0.081 Uiso 1 1 calc GR . . . .
H1C H 0.2342 0.6608 0.6813 0.081 Uiso 1 1 calc GR . . . .
C8 C 0.0971(5) 0.8909(4) 0.8512(4) 0.0673(19) Uani 1 1 d . . . . .
H8A H 0.1295 0.9414 0.8541 0.101 Uiso 1 1 calc GR . . . .
H8B H 0.0448 0.8704 0.9058 0.101 Uiso 1 1 calc GR . . . .
H8C H 0.0612 0.9050 0.8090 0.101 Uiso 1 1 calc GR . . . .
C27 C 0.9403(5) 0.9171(5) 0.6365(5) 0.0742(19) Uani 1 1 d . . . . .
H27A H 0.9638 0.9705 0.5989 0.111 Uiso 1 1 calc GR . . . .
H27B H 0.9895 0.8710 0.6157 0.111 Uiso 1 1 calc GR . . . .
H27C H 0.9398 0.9206 0.6926 0.111 Uiso 1 1 calc GR . . . .
C58 C 0.3707(5) 0.5035(3) -0.0884(3) 0.0510(14) Uani 1 1 d . . . . .
Cl16 Cl 0.9451(3) 0.47476(13) 0.08820(15) 0.1334(12) Uani 1 1 d . . . . .
C1A C 1.0332(11) 0.5111(9) 0.0156(9) 0.068(3) Uani 0.5 1 d . U P . .
H1AA H 1.0973 0.4783 0.0227 0.082 Uiso 0.5 1 calc R . P . .
H1AB H 1.0392 0.5681 0.0260 0.082 Uiso 0.5 1 calc R . P . .


_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
Br1 Co1 2.4373(8) . ?
Br1 Co1 2.5084(8) 2_676 ?
Co1 Br1 2.5084(8) 2_676 ?
Co1 N2 2.068(4) . ?
Co1 N3 2.175(4) . ?
Co1 N1 2.107(4) . ?
F5 C43 1.344(6) . ?
F21 C66 1.340(6) . ?
F24 C67 1.347(6) . ?
F4 C43 1.345(6) . ?
F3 C42 1.336(6) . ?
F20 C66 1.349(7) . ?
F1 C42 1.345(6) . ?
F2 C42 1.331(6) . ?
F23 C67 1.343(6) . ?
F6 C43 1.329(6) . ?
F19 C66 1.351(6) . ?
F12 C51 1.317(6) . ?
F13 C58 1.334(7) . ?
F22 C67 1.329(6) . ?
F8 C50 1.339(7) . ?
O1 C35 1.452(7) . ?
O1 C30 1.355(6) . ?
F18 C59 1.316(6) . ?
F17 C59 1.327(6) . ?
F9 C50 1.323(6) . ?
N2 C4 1.277(6) . ?
N2 C20 1.458(6) . ?
F7 C50 1.316(7) . ?
C46 C45 1.395(7) . ?
C46 C50 1.504(7) . ?
C46 C47 1.379(7) . ?
C44 C45 1.398(6) . ?
C44 C49 1.405(6) . ?
C44 B1 1.639(7) . ?
F10 C51 1.319(6) . ?
N3 C29 1.458(6) . ?
N3 C6 1.273(6) . ?
F14 C58 1.316(7) . ?
C36 C41 1.402(6) . ?
C36 C37 1.397(6) . ?
C36 B1 1.644(7) . ?
C48 C47 1.386(7) . ?
C48 C49 1.393(7) . ?
C48 C51 1.501(7) . ?
F11 C51 1.316(6) . ?
C53 C52 1.390(6) . ?
C53 C54 1.401(7) . ?
C52 C4BA 1.403(7) . ?
C52 B1 1.642(7) . ?
F15 C58 1.332(6) . ?
C22 C23 1.388(8) . ?
C22 C21 1.403(7) . ?
C40 C43 1.505(7) . ?
C40 C41 1.390(6) . ?
C40 C39 1.389(7) . ?
C17 C12 1.490(7) . ?
C54 C55 1.380(7) . ?
C54 C58 1.495(7) . ?
C4BA C56 1.394(6) . ?
C42 C38 1.507(7) . ?
C19 C16 1.505(7) . ?
C3 C4 1.530(6) . ?
C3 C6 1.554(6) . ?
C3 C2 1.532(7) . ?
C55 C56 1.397(7) . ?
C56 C59 1.483(7) . ?
C37 C38 1.393(6) . ?
F16 C59 1.303(6) . ?
C25 C24 1.395(7) . ?
C25 C20 1.407(7) . ?
C25 C28 1.500(8) . ?
C14 C15 1.389(7) . ?
C14 C18 1.504(7) . ?
C14 C13 1.386(7) . ?
C65 C64 1.379(7) . ?
C65 C60 1.412(6) . ?
C15 C16 1.392(7) . ?
C62 C66 1.486(7) . ?
C62 C61 1.377(7) . ?
C62 C63 1.396(7) . ?
C39 C38 1.383(7) . ?
N1 C11 1.458(6) . ?
N1 C2 1.271(6) . ?
C23 C24 1.375(8) . ?
C23 C27 1.520(8) . ?
C26 C21 1.506(7) . ?
C33 C34 1.406(7) . ?
C33 C32 1.362(8) . ?
C13 C12 1.387(7) . ?
C21 C20 1.384(7) . ?
C64 C67 1.502(7) . ?
C64 C63 1.391(7) . ?
C7 C6 1.543(7) . ?
C7 C10 1.552(8) . ?
C7 C9 1.535(8) . ?
C7 C8 1.535(8) . ?
C5 C4 1.501(6) . ?
C34 C29 1.378(7) . ?
C12 C11 1.397(7) . ?
C29 C30 1.413(7) . ?
C11 C16 1.392(7) . ?
C61 C60 1.397(6) . ?
B1 C60 1.643(7) . ?
C32 C31 1.381(8) . ?
C31 C30 1.390(7) . ?
C2 C1 1.499(7) . ?
Cl16 C1A 1.465(15) . ?
Cl16 C1A 1.688(15) 2_765 ?
C1A Cl16 1.688(15) 2_765 ?

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
Co1 Br1 Co1 91.30(3) . 2_676 ?
Br1 Co1 Br1 88.70(3) . 2_676 ?
N2 Co1 Br1 109.04(11) . 2_676 ?
N2 Co1 Br1 110.06(11) . . ?
N2 Co1 N3 87.79(15) . . ?
N2 Co1 N1 89.46(15) . . ?
N3 Co1 Br1 162.00(11) . 2_676 ?
N3 Co1 Br1 91.48(10) . . ?
N1 Co1 Br1 88.96(11) . 2_676 ?
N1 Co1 Br1 159.99(11) . . ?
N1 Co1 N3 84.73(15) . . ?
C30 O1 C35 116.4(4) . . ?
C4 N2 Co1 116.4(3) . . ?
C4 N2 C20 119.5(4) . . ?
C20 N2 Co1 124.0(3) . . ?
C45 C46 C50 118.8(4) . . ?
C47 C46 C45 121.5(4) . . ?
C47 C46 C50 119.7(4) . . ?
C45 C44 C49 115.5(4) . . ?
C45 C44 B1 122.1(4) . . ?
C49 C44 B1 121.8(4) . . ?
C46 C45 C44 122.0(4) . . ?
C29 N3 Co1 116.7(3) . . ?
C6 N3 Co1 118.0(3) . . ?
C6 N3 C29 125.3(4) . . ?
C41 C36 B1 122.4(4) . . ?
C37 C36 C41 115.1(4) . . ?
C37 C36 B1 122.1(4) . . ?
C47 C48 C49 120.9(4) . . ?
C47 C48 C51 119.6(4) . . ?
C49 C48 C51 119.5(4) . . ?
C52 C53 C54 122.0(4) . . ?
C53 C52 C4BA 115.9(4) . . ?
C53 C52 B1 125.6(4) . . ?
C4BA C52 B1 118.3(4) . . ?
C23 C22 C21 120.8(5) . . ?
F8 C50 C46 111.8(4) . . ?
F9 C50 F8 105.5(5) . . ?
F9 C50 C46 113.8(4) . . ?
F7 C50 F8 106.1(5) . . ?
F7 C50 F9 106.9(5) . . ?
F7 C50 C46 112.2(5) . . ?
C41 C40 C43 119.0(4) . . ?
C39 C40 C43 120.3(4) . . ?
C39 C40 C41 120.8(4) . . ?
F5 C43 F4 105.4(4) . . ?
F5 C43 C40 112.1(4) . . ?
F4 C43 C40 112.0(4) . . ?
F6 C43 F5 106.4(4) . . ?
F6 C43 F4 107.3(4) . . ?
F6 C43 C40 113.3(4) . . ?
C53 C54 C58 119.5(4) . . ?
C55 C54 C53 121.0(4) . . ?
C55 C54 C58 119.5(5) . . ?
C46 C47 C48 117.7(5) . . ?
C56 C4BA C52 122.8(4) . . ?
C40 C41 C36 122.7(4) . . ?
F3 C42 F1 106.6(4) . . ?
F3 C42 C38 113.0(4) . . ?
F1 C42 C38 111.3(4) . . ?
F2 C42 F3 107.6(4) . . ?
F2 C42 F1 105.9(4) . . ?
F2 C42 C38 112.0(4) . . ?
C4 C3 C6 113.3(4) . . ?
C4 C3 C2 111.7(4) . . ?
C2 C3 C6 109.8(4) . . ?
C54 C55 C56 118.5(4) . . ?
C4BA C56 C55 119.8(4) . . ?
C4BA C56 C59 119.9(4) . . ?
C55 C56 C59 120.3(4) . . ?
C38 C37 C36 122.8(4) . . ?
C24 C25 C20 117.9(5) . . ?
C24 C25 C28 120.6(5) . . ?
C20 C25 C28 121.4(5) . . ?
C15 C14 C18 121.7(5) . . ?
C13 C14 C15 117.8(5) . . ?
C13 C14 C18 120.5(5) . . ?
C64 C65 C60 122.5(4) . . ?
C14 C15 C16 122.3(5) . . ?
C61 C62 C66 119.3(4) . . ?
C61 C62 C63 121.1(4) . . ?
C63 C62 C66 119.5(4) . . ?
C38 C39 C40 117.8(4) . . ?
C11 N1 Co1 120.3(3) . . ?
C2 N1 Co1 117.3(3) . . ?
C2 N1 C11 122.3(4) . . ?
C37 C38 C42 118.4(4) . . ?
C39 C38 C42 120.7(4) . . ?
C39 C38 C37 120.9(4) . . ?
C22 C23 C27 120.2(6) . . ?
C24 C23 C22 119.2(5) . . ?
C24 C23 C27 120.6(5) . . ?
C32 C33 C34 120.0(5) . . ?
C48 C49 C44 122.4(4) . . ?
C23 C24 C25 122.0(5) . . ?
C14 C13 C12 122.2(5) . . ?
C22 C21 C26 119.1(5) . . ?
C20 C21 C22 119.0(5) . . ?
C20 C21 C26 122.0(5) . . ?
C65 C64 C67 118.6(4) . . ?
C65 C64 C63 121.2(4) . . ?
C63 C64 C67 120.2(4) . . ?
F24 C67 C64 112.4(4) . . ?
F23 C67 F24 105.9(4) . . ?
F23 C67 C64 113.4(4) . . ?
F22 C67 F24 105.2(4) . . ?
F22 C67 F23 107.3(4) . . ?
F22 C67 C64 112.1(4) . . ?
C6 C7 C10 108.4(5) . . ?
C9 C7 C6 108.3(4) . . ?
C9 C7 C10 110.1(5) . . ?
C9 C7 C8 108.0(5) . . ?
C8 C7 C6 115.7(4) . . ?
C8 C7 C10 106.3(5) . . ?
F18 C59 F17 104.3(5) . . ?
F18 C59 C56 112.8(4) . . ?
F17 C59 C56 112.3(4) . . ?
F16 C59 F18 106.8(5) . . ?
F16 C59 F17 104.9(5) . . ?
F16 C59 C56 114.8(4) . . ?
C29 C34 C33 119.7(5) . . ?
N2 C4 C3 119.1(4) . . ?
N2 C4 C5 125.1(4) . . ?
C5 C4 C3 115.8(4) . . ?
C25 C20 N2 119.9(4) . . ?
C21 C20 N2 119.0(4) . . ?
C21 C20 C25 121.1(5) . . ?
C13 C12 C17 120.9(5) . . ?
C13 C12 C11 118.1(5) . . ?
C11 C12 C17 121.0(4) . . ?
C34 C29 N3 120.1(5) . . ?
C34 C29 C30 120.0(5) . . ?
C30 C29 N3 119.5(4) . . ?
C12 C11 N1 117.0(4) . . ?
C16 C11 N1 120.8(4) . . ?
C16 C11 C12 121.6(5) . . ?
F21 C66 F20 105.8(4) . . ?
F21 C66 F19 106.0(4) . . ?
F21 C66 C62 114.2(4) . . ?
F20 C66 F19 105.3(4) . . ?
F20 C66 C62 112.6(4) . . ?
F19 C66 C62 112.2(4) . . ?
C62 C61 C60 122.9(4) . . ?
C44 B1 C36 112.6(4) . . ?
C44 B1 C52 114.6(4) . . ?
C44 B1 C60 104.1(4) . . ?
C52 B1 C36 104.4(4) . . ?
C52 B1 C60 110.5(4) . . ?
C60 B1 C36 110.8(4) . . ?
C15 C16 C19 118.2(5) . . ?
C15 C16 C11 117.8(5) . . ?
C11 C16 C19 123.9(5) . . ?
N3 C6 C3 114.7(4) . . ?
N3 C6 C7 131.2(4) . . ?
C7 C6 C3 114.1(4) . . ?
C33 C32 C31 121.0(5) . . ?
C64 C63 C62 117.2(4) . . ?
F12 C51 F10 104.7(5) . . ?
F12 C51 C48 113.5(4) . . ?
F10 C51 C48 112.7(4) . . ?
F11 C51 F12 105.9(5) . . ?
F11 C51 F10 106.3(5) . . ?
F11 C51 C48 113.1(4) . . ?
C32 C31 C30 120.1(5) . . ?
N1 C2 C3 117.4(4) . . ?
N1 C2 C1 126.1(5) . . ?
C1 C2 C3 116.5(4) . . ?
O1 C30 C29 115.9(4) . . ?
O1 C30 C31 124.9(5) . . ?
C31 C30 C29 119.1(5) . . ?
C65 C60 B1 121.3(4) . . ?
C61 C60 C65 115.0(4) . . ?
C61 C60 B1 123.6(4) . . ?
F13 C58 C54 113.2(4) . . ?
F14 C58 F13 104.4(5) . . ?
F14 C58 F15 108.4(5) . . ?
F14 C58 C54 112.9(5) . . ?
F15 C58 F13 104.5(5) . . ?
F15 C58 C54 112.8(5) . . ?
C1A Cl16 C1A 47.8(8) . 2_765 ?
Cl16 C1A Cl16 132.2(8) . 2_765 ?
_database_code_depnum_ccdc_archive 'CCDC 1013347'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2
_audit_creation_date             2014-06-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2918 for OlexSys, GUI svn.r4816)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C66 H82 Br2 Co2 N6 O2, C H2 Cl2, 2(C32 H12 B F24)'
_chemical_formula_sum            'C131 H108 B2 Br2 Cl2 Co2 F48 N6 O2'
_chemical_formula_weight         3080.43
_chemical_melting_point          ?
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'
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.2409(6)
_cell_length_b                   16.1210(7)
_cell_length_c                   17.0741(6)
_cell_angle_alpha                77.562(3)
_cell_angle_beta                 71.167(4)
_cell_angle_gamma                82.189(4)
_cell_volume                     3359.8(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5655
_cell_measurement_temperature    105(7)
_cell_measurement_theta_max      27.7490
_cell_measurement_theta_min      2.9710
_exptl_absorpt_coefficient_mu    1.001
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83282
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.1162
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23029
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         2.963
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      105(7)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.3367
_diffrn_detector_type            'Sapphire2, large Be window'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0146630000
_diffrn_orient_matrix_UB_12      0.0375151000
_diffrn_orient_matrix_UB_13      0.0076750000
_diffrn_orient_matrix_UB_21      0.0232385000
_diffrn_orient_matrix_UB_22      0.0136167000
_diffrn_orient_matrix_UB_23      -0.0438919000
_diffrn_orient_matrix_UB_31      -0.0496491000
_diffrn_orient_matrix_UB_32      0.0211603000
_diffrn_orient_matrix_UB_33      -0.0027949000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8238
_reflns_number_total             13702
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.502
_refine_diff_density_min         -1.196
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     882
_refine_ls_number_reflns         13702
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1339
_refine_ls_R_factor_gt           0.0741
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0786P)²+5.3078P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1647
_refine_ls_wR_factor_ref         0.2051
_refine_special_details          
;
 ?
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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_symmetry_multiplicity
_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
Br1 Br 0.54460(5) 0.93498(3) -0.07192(4) 0.0432(2) Uani 1 1 d . . . . .
Co1 Co 0.43324(5) 0.91377(4) 0.07936(4) 0.02400(18) Uani 1 1 d . . . . .
Cl1A Cl 0.9370(3) 0.47942(15) 0.58828(18) 0.1264(12) Uani 1 1 d . U . . .
F5 F 0.0817(3) 0.3137(2) 0.7004(3) 0.0693(13) Uani 1 1 d . . . . .
F8 F 0.4321(3) 0.5044(2) 0.9352(2) 0.0505(9) Uani 1 1 d . . . . .
F7 F 0.4996(3) 0.5254(3) 0.8018(2) 0.0582(11) Uani 1 1 d . . . . .
F21 F -0.2535(3) 0.7481(3) 0.5856(2) 0.0601(11) Uani 1 1 d . . . . .
F9 F 0.3998(3) 0.4225(2) 0.8646(3) 0.0644(12) Uani 1 1 d . . . . .
F1 F 0.4737(3) 0.5059(4) 0.4029(3) 0.0923(17) Uani 1 1 d . . . . .
F4 F 0.2392(4) 0.2563(2) 0.6590(3) 0.0733(13) Uani 1 1 d . . . . .
F12 F 0.1308(3) 0.6960(2) 1.0386(2) 0.0504(9) Uani 1 1 d . . . . .
F24 F -0.2272(5) 0.6022(4) 0.9146(3) 0.109(2) Uani 1 1 d . . . . .
F2 F 0.3411(3) 0.5662(2) 0.3662(2) 0.0507(9) Uani 1 1 d . . . . .
F10 F 0.0685(3) 0.7809(2) 0.9473(2) 0.0570(10) Uani 1 1 d . . . . .
F19 F -0.1147(3) 0.8179(2) 0.5372(2) 0.0602(11) Uani 1 1 d . . . . .
F6 F 0.1915(3) 0.3119(2) 0.7677(2) 0.0611(11) Uani 1 1 d . . . . .
F22 F -0.2996(3) 0.5467(2) 0.8468(2) 0.0588(11) Uani 1 1 d . . . . .
N1 N 0.3856(3) 0.7973(3) 0.0695(3) 0.0258(9) Uani 1 1 d . . . . .
F11 F -0.0024(3) 0.6635(3) 1.0094(3) 0.0735(13) Uani 1 1 d . . . . .
F16 F 0.1027(4) 0.9747(3) 0.6837(3) 0.0879(16) Uani 1 1 d . U . . .
F13A_a F 0.5536(7) 0.8618(6) 0.5263(6) 0.0571(10) Uani 0.530(8) 1 d . U P A 1
N2 N 0.5185(3) 0.8442(3) 0.1552(3) 0.0243(9) Uani 1 1 d . . . . .
F3 F 0.3669(5) 0.4320(2) 0.3824(2) 0.0887(17) Uani 1 1 d . . . . .
F20 F -0.1121(3) 0.7018(3) 0.4981(2) 0.0654(12) Uani 1 1 d . . . . .
F23 F -0.1638(3) 0.4845(3) 0.8767(3) 0.0840(15) Uani 1 1 d . . . . .
F18 F 0.0756(5) 0.9775(3) 0.5693(4) 0.110(2) Uani 1 1 d . U . . .
F14A_a F 0.5175(6) 0.8548(6) 0.4124(5) 0.0571(10) Uani 0.530(8) 1 d . U P A 1
N3 N 0.2973(3) 0.9072(3) 0.1906(3) 0.0248(9) Uani 1 1 d . . . . .
O1 O 0.3318(4) 1.0003(3) 0.2907(3) 0.0489(11) Uani 1 1 d . . . . .
F17 F 0.2068(4) 1.0371(2) 0.5738(4) 0.0975(19) Uani 1 1 d . . . . .
C63 C -0.0267(4) 0.6069(3) 0.7629(3) 0.0298(12) Uani 1 1 d . . . . .
H63 H -0.0012 0.5775 0.8066 0.036 Uiso 1 1 calc R . . . .
C2 C 0.3597(4) 0.7408(3) 0.1351(3) 0.0226(10) Uani 1 1 d . . . . .
C6 C 0.2807(4) 0.8369(3) 0.2429(3) 0.0224(11) Uani 1 1 d . . . . .
C19 C 0.6244(4) 0.8645(3) 0.1488(3) 0.0260(11) Uani 1 1 d . . . . .
C43 C 0.2892(4) 0.5717(3) 0.7793(3) 0.0263(11) Uani 1 1 d . . . . .
H43 H 0.3322 0.5430 0.7372 0.032 Uiso 1 1 calc R . . . .
C3 C 0.3621(4) 0.7626(3) 0.2173(3) 0.0220(10) Uani 1 1 d . . . . .
H3 H 0.3417 0.7125 0.2616 0.026 Uiso 1 1 calc R . . . .
C7 C 0.1918(4) 0.8155(3) 0.3268(3) 0.0283(12) Uani 1 1 d . . . . .
C27 C 0.2356(4) 0.9878(3) 0.2016(3) 0.0306(12) Uani 1 1 d . . . . .
C61 C -0.1767(4) 0.6505(3) 0.7084(3) 0.0316(12) Uani 1 1 d . . . . .
H61 H -0.2491 0.6509 0.7144 0.038 Uiso 1 1 calc R . . . .
C51 C 0.3394(4) 0.7350(3) 0.5804(3) 0.0243(11) Uani 1 1 d . . . . .
H51 H 0.3817 0.6843 0.5750 0.029 Uiso 1 1 calc R . . . .
C52 C 0.3872(4) 0.8115(3) 0.5447(3) 0.0283(12) Uani 1 1 d . . . . .
C38 C 0.2202(4) 0.4062(3) 0.6373(3) 0.0272(11) Uani 1 1 d . . . . .
C46 C 0.1647(4) 0.6543(3) 0.9069(3) 0.0303(12) Uani 1 1 d . . . . .
C59 C 0.0012(4) 0.6911(3) 0.6270(3) 0.0265(11) Uani 1 1 d . . . . .
H59 H 0.0460 0.7188 0.5769 0.032 Uiso 1 1 calc R . . . .
C13 C 0.3468(6) 0.8162(4) -0.1394(4) 0.0505(17) Uani 1 1 d . . . . .
H13 H 0.3015 0.8454 -0.1695 0.061 Uiso 1 1 calc R . . . .
C4 C 0.4757(4) 0.7806(3) 0.2110(3) 0.0247(11) Uani 1 1 d . . . . .
C34 C 0.2201(4) 0.5605(3) 0.6274(3) 0.0248(11) Uani 1 1 d . . . . .
C24 C 0.6339(4) 0.9172(3) 0.1989(3) 0.0325(12) Uani 1 1 d . . . . .
H24 H 0.5734 0.9395 0.2361 0.039 Uiso 1 1 calc R . . . .
C44 C 0.3151(4) 0.5607(3) 0.8546(3) 0.0278(11) Uani 1 1 d . . . . .
C58 C 0.0457(4) 0.6495(3) 0.6898(3) 0.0262(11) Uani 1 1 d . . . . .
C35 C 0.2772(4) 0.5637(3) 0.5426(3) 0.0256(11) Uani 1 1 d . . . . .
H35 H 0.2969 0.6162 0.5092 0.031 Uiso 1 1 calc R . . . .
C32 C 0.1646(4) 1.0192(4) 0.1557(4) 0.0396(14) Uani 1 1 d . . . . .
H32 H 0.1503 0.9867 0.1221 0.048 Uiso 1 1 calc R . . . .
C14 C 0.4307(6) 0.7635(4) -0.1770(4) 0.0486(17) Uani 1 1 d . . . . .
C42 C 0.2022(4) 0.6237(3) 0.7653(3) 0.0250(11) Uani 1 1 d . . . . .
C55 C 0.1720(4) 0.8108(3) 0.6301(3) 0.0294(12) Uani 1 1 d . . . . .
H55 H 0.0992 0.8120 0.6588 0.035 Uiso 1 1 calc R . . . .
C41 C 0.1823(5) 0.3231(3) 0.6901(4) 0.0361(13) Uani 1 1 d . . . . .
C20 C 0.7135(4) 0.8317(3) 0.0915(4) 0.0331(13) Uani 1 1 d . . . . .
C60 C -0.1070(4) 0.6930(3) 0.6358(3) 0.0271(11) Uani 1 1 d . . . . .
C48 C 0.4097(5) 0.5037(4) 0.8650(4) 0.0360(13) Uani 1 1 d . . . . .
C5 C 0.5279(4) 0.7215(3) 0.2688(3) 0.0317(12) Uani 1 1 d . . . . .
H5A H 0.6000 0.7362 0.2565 0.048 Uiso 1 1 calc R . . . .
H5B H 0.5286 0.6641 0.2612 0.048 Uiso 1 1 calc R . . . .
H5C H 0.4887 0.7261 0.3260 0.048 Uiso 1 1 calc R . . . .
C39 C 0.1927(4) 0.4785(3) 0.6738(3) 0.0264(11) Uani 1 1 d . . . . .
H39 H 0.1549 0.4728 0.7308 0.032 Uiso 1 1 calc R . . . .
C1 C 0.3266(4) 0.6545(3) 0.1402(3) 0.0312(12) Uani 1 1 d . . . . .
H1A H 0.2542 0.6493 0.1760 0.047 Uiso 1 1 calc R . . . .
H1B H 0.3729 0.6119 0.1630 0.047 Uiso 1 1 calc R . . . .
H1C H 0.3315 0.6466 0.0849 0.047 Uiso 1 1 calc R . . . .
C45 C 0.2516(4) 0.6017(3) 0.9194(3) 0.0298(12) Uani 1 1 d . . . . .
H45 H 0.2672 0.5938 0.9700 0.036 Uiso 1 1 calc R . . . .
C40 C 0.3708(5) 0.4979(3) 0.4161(4) 0.0383(14) Uani 1 1 d . . . . .
C50 C 0.2298(4) 0.7310(3) 0.6242(3) 0.0235(11) Uani 1 1 d . . . . .
C53 C 0.3272(4) 0.8888(3) 0.5513(3) 0.0289(12) Uani 1 1 d . . . . .
H53 H 0.3591 0.9400 0.5270 0.035 Uiso 1 1 calc R . . . .
C62 C -0.1347(4) 0.6073(3) 0.7718(3) 0.0302(12) Uani 1 1 d . . . . .
C47 C 0.1414(4) 0.6660(3) 0.8315(3) 0.0292(12) Uani 1 1 d . . . . .
H47 H 0.0836 0.7031 0.8244 0.035 Uiso 1 1 calc R . . . .
C11 C 0.3947(4) 0.7807(3) -0.0119(3) 0.0317(12) Uani 1 1 d . . . . .
C36 C 0.3059(4) 0.4913(3) 0.5060(3) 0.0308(12) Uani 1 1 d . . . . .
C56 C 0.5016(5) 0.8134(4) 0.4983(4) 0.0378(14) Uani 1 1 d . . . . .
C10 C 0.1049(5) 0.8864(4) 0.3499(4) 0.0498(17) Uani 1 1 d . . . . .
H10A H 0.1371 0.9357 0.3512 0.075 Uiso 1 1 calc R . . . .
H10B H 0.0557 0.8674 0.4044 0.075 Uiso 1 1 calc R . . . .
H10C H 0.0672 0.9005 0.3088 0.075 Uiso 1 1 calc R . . . .
C9 C 0.1360(5) 0.7399(4) 0.3219(4) 0.0440(15) Uani 1 1 d . . . . .
H9A H 0.1085 0.7546 0.2747 0.066 Uiso 1 1 calc R . . . .
H9B H 0.0781 0.7267 0.3728 0.066 Uiso 1 1 calc R . . . .
H9C H 0.1864 0.6913 0.3153 0.066 Uiso 1 1 calc R . . . .
C54 C 0.2195(4) 0.8881(3) 0.5947(3) 0.0312(12) Uani 1 1 d . . . . .
C65 C -0.2063(5) 0.5617(4) 0.8529(4) 0.0434(15) Uani 1 1 d . . . . .
C64 C -0.1487(4) 0.7402(4) 0.5652(4) 0.0398(14) Uani 1 1 d . . . . .
C21 C 0.8136(5) 0.8541(4) 0.0879(4) 0.0475(17) Uani 1 1 d . . . . .
H21 H 0.8745 0.8337 0.0497 0.057 Uiso 1 1 calc R . . . .
C37 C 0.2769(4) 0.4115(3) 0.5535(3) 0.0290(12) Uani 1 1 d . . . . .
H37 H 0.2954 0.3631 0.5291 0.035 Uiso 1 1 calc R . . . .
C8 C 0.2463(5) 0.7904(4) 0.3956(3) 0.0432(15) Uani 1 1 d . . . . .
H8A H 0.2964 0.7422 0.3846 0.065 Uiso 1 1 calc R . . . .
H8B H 0.1934 0.7759 0.4492 0.065 Uiso 1 1 calc R . . . .
H8C H 0.2835 0.8373 0.3962 0.065 Uiso 1 1 calc R . . . .
C28 C 0.2594(5) 1.0370(4) 0.2498(4) 0.0388(14) Uani 1 1 d . . . . .
C12 C 0.3283(5) 0.8267(4) -0.0559(4) 0.0407(14) Uani 1 1 d . . . . .
B1 B 0.1755(4) 0.6420(4) 0.6750(3) 0.0227(12) Uani 1 1 d . . . . .
C23 C 0.7349(5) 0.9367(4) 0.1932(4) 0.0477(16) Uani 1 1 d . . . . .
H23 H 0.7415 0.9722 0.2273 0.057 Uiso 1 1 calc R . . . .
C49 C 0.0918(5) 0.6974(4) 0.9753(4) 0.0420(15) Uani 1 1 d . . . . .
C57 C 0.1525(5) 0.9696(4) 0.6047(5) 0.0488(17) Uani 1 1 d . . . . .
C31 C 0.1147(5) 1.1016(4) 0.1613(4) 0.0511(18) Uani 1 1 d . . . . .
H31 H 0.0655 1.1237 0.1324 0.061 Uiso 1 1 calc R . . . .
C22 C 0.8248(5) 0.9054(4) 0.1392(4) 0.0478(17) Uani 1 1 d . . . . .
C15 C 0.4965(5) 0.7178(4) -0.1326(4) 0.0493(17) Uani 1 1 d . . . . .
H15 H 0.5524 0.6814 -0.1580 0.059 Uiso 1 1 calc R . . . .
C25 C 0.7109(6) 0.7706(5) 0.0413(6) 0.079(3) Uani 1 1 d . . . . .
H25A H 0.6768 0.7214 0.0776 0.119 Uiso 1 1 calc GR . . . .
H25B H 0.7826 0.7539 0.0104 0.119 Uiso 1 1 calc GR . . . .
H25C H 0.6715 0.7959 0.0027 0.119 Uiso 1 1 calc GR . . . .
C30 C 0.1390(6) 1.1492(4) 0.2094(4) 0.0542(19) Uani 1 1 d . . . . .
H30 H 0.1061 1.2037 0.2125 0.065 Uiso 1 1 calc R . . . .
C26 C 0.9360(5) 0.9259(6) 0.1354(6) 0.080(3) Uani 1 1 d . . . . .
H26A H 0.9469 0.9053 0.1894 0.119 Uiso 1 1 calc R . . . .
H26B H 0.9414 0.9864 0.1207 0.119 Uiso 1 1 calc R . . . .
H26C H 0.9894 0.8987 0.0938 0.119 Uiso 1 1 calc R . . . .
C16 C 0.4797(5) 0.7259(4) -0.0497(4) 0.0424(15) Uani 1 1 d . . . . .
H16 H 0.5244 0.6953 -0.0196 0.051 Uiso 1 1 calc R . . . .
C29 C 0.2106(6) 1.1183(4) 0.2529(4) 0.0488(17) Uani 1 1 d . . . . .
H29 H 0.2266 1.1520 0.2846 0.059 Uiso 1 1 calc R . . . .
C17 C 0.2446(5) 0.8880(5) -0.0177(4) 0.0553(18) Uani 1 1 d . . . . .
H17A H 0.2769 0.9360 -0.0133 0.083 Uiso 1 1 calc R . . . .
H17B H 0.2040 0.8613 0.0374 0.083 Uiso 1 1 calc R . . . .
H17C H 0.1982 0.9068 -0.0521 0.083 Uiso 1 1 calc R . . . .
C33 C 0.3686(9) 1.0522(5) 0.3330(6) 0.092(3) Uani 1 1 d . . . . .
H33A H 0.4009 1.1003 0.2932 0.138 Uiso 1 1 calc R . . . .
H33B H 0.4204 1.0193 0.3577 0.138 Uiso 1 1 calc R . . . .
H33C H 0.3092 1.0717 0.3762 0.138 Uiso 1 1 calc R . . . .
C18 C 0.4486(7) 0.7568(5) -0.2685(4) 0.071(2) Uani 1 1 d . . . . .
H18A H 0.3933 0.7259 -0.2714 0.107 Uiso 1 1 calc R . . . .
H18B H 0.5170 0.7275 -0.2898 0.107 Uiso 1 1 calc R . . . .
H18C H 0.4466 0.8129 -0.3017 0.107 Uiso 1 1 calc R . . . .
C66 C 1.0297(13) 0.5091(11) 0.5219(11) 0.074(5) Uani 0.5 1 d . U P . .
H66A H 1.0889 0.4734 0.5358 0.089 Uiso 0.5 1 calc R . P . .
H66B H 1.0363 0.5652 0.5311 0.089 Uiso 0.5 1 calc R . P . .
F15A_a F 0.5541(6) 0.7420(6) 0.4931(6) 0.0571(10) Uani 0.530(8) 1 d . . P A 1
F14B_b F 0.5273(7) 0.8082(7) 0.4215(6) 0.0571(10) Uani 0.470(8) 1 d . . P A 2
F15B_b F 0.5610(7) 0.7475(6) 0.5354(7) 0.0571(10) Uani 0.470(8) 1 d . . P A 2
F13B_b F 0.5471(8) 0.8836(7) 0.4987(7) 0.0571(10) Uani 0.470(8) 1 d . . 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
Br1 Co1 2.4666(8) 2_675 ?
Br1 Co1 2.5021(8) . ?
Co1 Br1 2.4665(8) 2_675 ?
Co1 N1 2.115(4) . ?
Co1 N2 2.045(4) . ?
Co1 N3 2.148(4) . ?
Cl1A C66 1.432(19) . ?
Cl1A C66 1.762(18) 2_766 ?
F5 C41 1.313(6) . ?
F8 C48 1.328(6) . ?
F7 C48 1.351(7) . ?
F21 C64 1.313(6) . ?
F9 C48 1.336(7) . ?
F1 C40 1.327(7) . ?
F4 C41 1.333(6) . ?
F12 C49 1.334(7) . ?
F24 C65 1.293(7) . ?
F2 C40 1.336(6) . ?
F10 C49 1.357(7) . ?
F19 C64 1.324(7) . ?
F6 C41 1.340(7) . ?
F22 C65 1.331(7) . ?
N1 C2 1.265(6) . ?
N1 C11 1.437(7) . ?
F11 C49 1.331(7) . ?
F16 C57 1.312(8) . ?
F13A_a C56 1.353(11) . ?
N2 C19 1.447(6) . ?
N2 C4 1.291(6) . ?
F3 C40 1.327(6) . ?
F20 C64 1.342(7) . ?
F23 C65 1.330(7) . ?
F18 C57 1.321(8) . ?
F14A_a C56 1.434(11) . ?
N3 C6 1.279(6) . ?
N3 C27 1.451(6) . ?
O1 C28 1.362(8) . ?
O1 C33 1.435(8) . ?
F17 C57 1.304(7) . ?
C63 C58 1.408(7) . ?
C63 C62 1.387(7) . ?
C2 C3 1.530(7) . ?
C2 C1 1.491(7) . ?
C6 C3 1.535(7) . ?
C6 C7 1.538(6) . ?
C19 C24 1.373(7) . ?
C19 C20 1.392(7) . ?
C43 C44 1.403(7) . ?
C43 C42 1.384(7) . ?
C3 C4 1.537(7) . ?
C7 C10 1.526(7) . ?
C7 C9 1.538(7) . ?
C7 C8 1.526(8) . ?
C27 C32 1.389(8) . ?
C27 C28 1.387(8) . ?
C61 C60 1.388(7) . ?
C61 C62 1.387(8) . ?
C51 C52 1.390(7) . ?
C51 C50 1.405(7) . ?
C52 C53 1.390(7) . ?
C52 C56 1.467(7) . ?
C38 C41 1.493(7) . ?
C38 C39 1.390(7) . ?
C38 C37 1.375(7) . ?
C46 C45 1.380(7) . ?
C46 C47 1.386(7) . ?
C46 C49 1.490(8) . ?
C59 C58 1.391(7) . ?
C59 C60 1.388(7) . ?
C13 C14 1.372(9) . ?
C13 C12 1.410(9) . ?
C4 C5 1.489(7) . ?
C34 C35 1.394(7) . ?
C34 C39 1.414(7) . ?
C34 B1 1.635(7) . ?
C24 C23 1.383(8) . ?
C44 C48 1.485(7) . ?
C44 C45 1.391(7) . ?
C58 B1 1.646(7) . ?
C35 C36 1.392(7) . ?
C32 C31 1.409(8) . ?
C14 C15 1.374(10) . ?
C14 C18 1.528(9) . ?
C42 C47 1.409(7) . ?
C42 B1 1.649(7) . ?
C55 C50 1.409(7) . ?
C55 C54 1.399(7) . ?
C20 C21 1.399(8) . ?
C20 C25 1.449(9) . ?
C60 C64 1.501(8) . ?
C40 C36 1.487(8) . ?
C50 B1 1.635(7) . ?
C53 C54 1.379(7) . ?
C62 C65 1.503(7) . ?
C11 C12 1.377(8) . ?
C11 C16 1.404(8) . ?
C36 C37 1.394(7) . ?
C56 F15A_a 1.265(10) . ?
C56 F14B_b 1.263(11) . ?
C56 F15B_b 1.398(11) . ?
C56 F13B_b 1.354(13) . ?
C54 C57 1.491(8) . ?
C21 C22 1.380(9) . ?
C28 C29 1.384(8) . ?
C12 C17 1.464(9) . ?
C23 C22 1.360(9) . ?
C31 C30 1.370(10) . ?
C22 C26 1.531(8) . ?
C15 C16 1.393(8) . ?
C30 C29 1.365(10) . ?
C66 Cl1A 1.762(18) 2_766 ?

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
Co1 Br1 Co1 93.96(3) 2_675 . ?
Br1 Co1 Br1 86.04(3) 2_675 . ?
N1 Co1 Br1 90.71(11) . . ?
N1 Co1 Br1 165.48(12) . 2_675 ?
N1 Co1 N3 84.57(15) . . ?
N2 Co1 Br1 106.73(11) . 2_675 ?
N2 Co1 Br1 111.09(11) . . ?
N2 Co1 N1 87.65(16) . . ?
N2 Co1 N3 86.69(16) . . ?
N3 Co1 Br1 161.45(12) . . ?
N3 Co1 Br1 94.04(11) . 2_675 ?
C66 Cl1A C66 48.4(10) . 2_766 ?
C2 N1 Co1 118.5(3) . . ?
C2 N1 C11 121.5(4) . . ?
C11 N1 Co1 119.6(3) . . ?
C19 N2 Co1 122.1(3) . . ?
C4 N2 Co1 118.7(3) . . ?
C4 N2 C19 119.2(4) . . ?
C6 N3 Co1 119.5(3) . . ?
C6 N3 C27 125.7(4) . . ?
C27 N3 Co1 114.7(3) . . ?
C28 O1 C33 117.8(5) . . ?
C62 C63 C58 122.4(5) . . ?
N1 C2 C3 117.2(4) . . ?
N1 C2 C1 126.3(5) . . ?
C1 C2 C3 116.5(4) . . ?
N3 C6 C3 114.7(4) . . ?
N3 C6 C7 129.9(4) . . ?
C3 C6 C7 115.4(4) . . ?
C24 C19 N2 118.6(4) . . ?
C24 C19 C20 121.6(5) . . ?
C20 C19 N2 119.8(5) . . ?
C42 C43 C44 122.7(5) . . ?
C2 C3 C6 111.6(4) . . ?
C2 C3 C4 110.7(4) . . ?
C6 C3 C4 111.6(4) . . ?
C6 C7 C9 107.7(4) . . ?
C10 C7 C6 116.3(4) . . ?
C10 C7 C9 107.0(5) . . ?
C8 C7 C6 106.8(4) . . ?
C8 C7 C10 108.6(5) . . ?
C8 C7 C9 110.4(5) . . ?
C32 C27 N3 120.0(5) . . ?
C28 C27 N3 118.5(5) . . ?
C28 C27 C32 121.0(5) . . ?
C62 C61 C60 117.8(5) . . ?
C52 C51 C50 122.7(5) . . ?
C51 C52 C56 121.4(5) . . ?
C53 C52 C51 120.7(5) . . ?
C53 C52 C56 117.9(5) . . ?
C39 C38 C41 118.4(5) . . ?
C37 C38 C41 120.6(5) . . ?
C37 C38 C39 120.9(5) . . ?
C45 C46 C47 120.8(5) . . ?
C45 C46 C49 120.5(5) . . ?
C47 C46 C49 118.6(5) . . ?
C60 C59 C58 123.1(5) . . ?
C14 C13 C12 121.1(6) . . ?
N2 C4 C3 117.6(4) . . ?
N2 C4 C5 125.7(5) . . ?
C5 C4 C3 116.7(4) . . ?
C35 C34 C39 115.4(5) . . ?
C35 C34 B1 126.3(4) . . ?
C39 C34 B1 118.1(4) . . ?
C19 C24 C23 118.9(5) . . ?
C43 C44 C48 119.5(5) . . ?
C45 C44 C43 120.2(5) . . ?
C45 C44 C48 120.3(5) . . ?
C63 C58 B1 122.6(5) . . ?
C59 C58 C63 115.1(5) . . ?
C59 C58 B1 121.9(4) . . ?
C36 C35 C34 122.4(5) . . ?
C27 C32 C31 118.3(6) . . ?
C13 C14 C15 120.3(6) . . ?
C13 C14 C18 118.6(7) . . ?
C15 C14 C18 121.1(7) . . ?
C43 C42 C47 115.5(5) . . ?
C43 C42 B1 123.0(4) . . ?
C47 C42 B1 121.3(4) . . ?
C54 C55 C50 122.9(5) . . ?
F5 C41 F4 106.8(5) . . ?
F5 C41 F6 106.0(5) . . ?
F5 C41 C38 113.6(5) . . ?
F4 C41 F6 104.2(5) . . ?
F4 C41 C38 112.8(5) . . ?
F6 C41 C38 112.7(5) . . ?
C19 C20 C21 117.0(5) . . ?
C19 C20 C25 124.8(5) . . ?
C21 C20 C25 117.9(6) . . ?
C61 C60 C59 120.7(5) . . ?
C61 C60 C64 119.7(5) . . ?
C59 C60 C64 119.6(5) . . ?
F8 C48 F7 105.4(5) . . ?
F8 C48 F9 106.5(5) . . ?
F8 C48 C44 114.1(5) . . ?
F7 C48 C44 111.9(5) . . ?
F9 C48 F7 105.3(5) . . ?
F9 C48 C44 112.9(5) . . ?
C38 C39 C34 122.3(5) . . ?
C46 C45 C44 118.3(5) . . ?
F1 C40 F2 104.0(5) . . ?
F1 C40 F3 106.1(5) . . ?
F1 C40 C36 113.3(5) . . ?
F2 C40 C36 113.3(5) . . ?
F3 C40 F2 105.2(5) . . ?
F3 C40 C36 114.0(5) . . ?
C51 C50 C55 114.8(4) . . ?
C51 C50 B1 123.0(4) . . ?
C55 C50 B1 121.8(4) . . ?
C54 C53 C52 118.6(5) . . ?
C63 C62 C61 121.0(5) . . ?
C63 C62 C65 118.5(5) . . ?
C61 C62 C65 120.5(5) . . ?
C46 C47 C42 122.5(5) . . ?
C12 C11 N1 119.4(5) . . ?
C12 C11 C16 120.9(5) . . ?
C16 C11 N1 119.2(5) . . ?
C35 C36 C40 120.2(5) . . ?
C35 C36 C37 120.7(5) . . ?
C37 C36 C40 119.1(5) . . ?
F13A_a C56 F14A_a 102.6(6) . . ?
F13A_a C56 C52 113.1(6) . . ?
F14A_a C56 C52 110.7(5) . . ?
F15A_a C56 F13A_a 108.4(7) . . ?
F15A_a C56 F14A_a 104.2(6) . . ?
F15A_a C56 C52 116.5(6) . . ?
F14B_b C56 C52 116.0(6) . . ?
F14B_b C56 F15B_b 106.7(7) . . ?
F14B_b C56 F13B_b 104.5(7) . . ?
F15B_b C56 C52 111.0(6) . . ?
F13B_b C56 C52 114.8(6) . . ?
F13B_b C56 F15B_b 102.6(7) . . ?
C55 C54 C57 119.3(5) . . ?
C53 C54 C55 120.3(5) . . ?
C53 C54 C57 120.4(5) . . ?
F24 C65 F22 107.1(5) . . ?
F24 C65 F23 107.4(6) . . ?
F24 C65 C62 113.2(5) . . ?
F22 C65 C62 113.0(5) . . ?
F23 C65 F22 103.7(5) . . ?
F23 C65 C62 111.8(5) . . ?
F21 C64 F19 107.2(5) . . ?
F21 C64 F20 107.7(5) . . ?
F21 C64 C60 113.7(5) . . ?
F19 C64 F20 104.7(5) . . ?
F19 C64 C60 111.9(5) . . ?
F20 C64 C60 111.2(5) . . ?
C22 C21 C20 122.1(6) . . ?
C38 C37 C36 118.3(5) . . ?
O1 C28 C27 115.9(5) . . ?
O1 C28 C29 124.8(6) . . ?
C29 C28 C27 119.3(6) . . ?
C13 C12 C17 121.4(6) . . ?
C11 C12 C13 118.3(6) . . ?
C11 C12 C17 120.2(6) . . ?
C34 B1 C58 104.2(4) . . ?
C34 B1 C42 110.1(4) . . ?
C34 B1 C50 115.0(4) . . ?
C58 B1 C42 111.2(4) . . ?
C50 B1 C58 112.0(4) . . ?
C50 B1 C42 104.5(4) . . ?
C22 C23 C24 121.9(6) . . ?
F12 C49 F10 105.5(5) . . ?
F12 C49 C46 114.2(5) . . ?
F10 C49 C46 112.4(5) . . ?
F11 C49 F12 106.5(5) . . ?
F11 C49 F10 105.2(5) . . ?
F11 C49 C46 112.4(5) . . ?
F16 C57 F18 104.8(6) . . ?
F16 C57 C54 112.8(5) . . ?
F18 C57 C54 111.5(6) . . ?
F17 C57 F16 105.4(6) . . ?
F17 C57 F18 108.1(6) . . ?
F17 C57 C54 113.7(5) . . ?
C30 C31 C32 119.9(7) . . ?
C21 C22 C26 120.5(7) . . ?
C23 C22 C21 118.4(6) . . ?
C23 C22 C26 121.2(7) . . ?
C14 C15 C16 120.1(7) . . ?
C29 C30 C31 121.3(6) . . ?
C15 C16 C11 119.4(6) . . ?
C30 C29 C28 120.2(7) . . ?
Cl1A C66 Cl1A 131.6(10) . 2_766 ?
_database_code_depnum_ccdc_archive 'CCDC 1013348'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_3
_audit_creation_date             2014-07-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2918 for OlexSys, GUI svn.r4816)
;
_chemical_name_common            'L3CoBr BArF dimer'
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'C62 H74 Br2 Co2 N6 O2, C H2 Cl2, 2(C32 H12 B F24)'
_chemical_formula_sum            'C127 H100 B2 Br2 Cl2 Co2 F48 N6 O2'
_chemical_formula_weight         3024.33
_chemical_melting_point          490
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   13.4133(7)
_cell_length_b                   15.7628(8)
_cell_length_c                   16.2244(9)
_cell_angle_alpha                81.320(4)
_cell_angle_beta                 73.034(5)
_cell_angle_gamma                83.347(4)
_cell_volume                     3234.1(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    13798
_cell_measurement_temperature    150
_cell_measurement_theta_max      74.6560
_cell_measurement_theta_min      2.8390
_exptl_absorpt_coefficient_mu    4.205
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1520
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28209
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_diffrn_reflns_theta_min         2.84
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   43.86  221.86   2.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   73.8672  -25.7902 89

#__ type_ start__ end____ width___ exp.time_
  2 omega  -86.24   37.76   2.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      -79.5000   73.8672   91.7100 62

#__ type_ start__ end____ width___ exp.time_
  3 phi    -21.86  228.10   1.9997   13.0000
omega____ theta____ kappa____ phi______ frames
 170.4096  110.0000   73.8672     -     125

#__ type_ start__ end____ width___ exp.time_
  4 phi    -23.41  198.57   1.9998   13.0000
omega____ theta____ kappa____ phi______ frames
 130.5397  110.0000   73.8672     -     111

#__ type_ start__ end____ width___ exp.time_
  5 phi    -25.79  174.18   1.9997   13.0000
omega____ theta____ kappa____ phi______ frames
-135.7903  110.0000   73.8672     -     100

#__ type_ start__ end____ width___ exp.time_
  6 omega   85.00  227.00   2.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   73.8672  -30.7908 71

#__ type_ start__ end____ width___ exp.time_
  7 phi    -23.29  192.71   2.0000   13.0000
omega____ theta____ kappa____ phi______ frames
 119.2097  111.0000   73.8672     -     108

#__ type_ start__ end____ width___ exp.time_
  8 omega   82.58  198.58   2.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   73.8672  -80.7912 58

#__ type_ start__ end____ width___ exp.time_
  9 omega  -19.25  134.75   2.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.0000   73.8672  -55.7909 77

#__ type_ start__ end____ width___ exp.time_
 10 omega  113.21  231.21   2.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   73.8672 -125.7912 59

#__ type_ start__ end____ width___ exp.time_
 11 omega   95.15  219.15   2.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   73.8672  -45.7903 62

#__ type_ start__ end____ width___ exp.time_
 12 omega  -77.63   14.37   2.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      -70.0000   73.8672  134.2097 46

#__ type_ start__ end____ width___ exp.time_
 13 omega    1.58   75.58   2.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      -75.0000   73.8672   19.2097 37

#__ type_ start__ end____ width___ exp.time_
 14 phi     97.90  193.89   1.9998   13.0000
omega____ theta____ kappa____ phi______ frames
-175.7903  113.0000   73.8672     -     48

#__ type_ start__ end____ width___ exp.time_
 15 omega   66.19  138.19   2.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -       -5.0000   73.8672   34.2091 36

#__ type_ start__ end____ width___ exp.time_
 16 omega   82.00  152.00   2.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   73.8672  -88.2900 35
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and π scans'
_diffrn_orient_matrix_UB_11      -0.0404348000
_diffrn_orient_matrix_UB_12      -0.0902693000
_diffrn_orient_matrix_UB_13      0.0154796000
_diffrn_orient_matrix_UB_21      -0.0480647000
_diffrn_orient_matrix_UB_22      0.0245417000
_diffrn_orient_matrix_UB_23      -0.0765734000
_diffrn_orient_matrix_UB_31      0.1027495000
_diffrn_orient_matrix_UB_32      -0.0328706000
_diffrn_orient_matrix_UB_33      -0.0624840000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                9258
_reflns_number_total             11313
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         2.367
_refine_diff_density_min         -2.692
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     873
_refine_ls_number_reflns         11313
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.1133
_refine_ls_R_factor_gt           0.0985
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1792P)²+17.6962P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2776
_refine_ls_wR_factor_ref         0.2937
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C10) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F5) \\sim Ueq, Uanis(F4) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C26) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C7) \\sim Ueq, Uanis(C9) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C65) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: C65(0.5) HL(0.5) HM(0.5)
4.a Ternary CH refined with riding coordinates:
 C3(H3)
4.b Secondary CH2 refined with riding coordinates:
 C65(HL,HM)
4.c Aromatic/amide H refined with riding coordinates:
 C29(H29), C23(H23), C14(H14), C53(H), C62(HA), C13(H13), C28(H28), C16(H16),
 C45(HB), C20(H20), C33(HC), C37(HD), C35(HE), C60(HF), C41(HG), C58(HH),
 C30(H30), C43(HI), C49(HJ), C56(H56), C51(HK), C15(H15), C22(H22), C27(H27)
4.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C1(H1A,H1B,H1C), C10(H10A,H10B,H10C),
 C5(H5A,H5B,H5C), C17(H17A,H17B,H17C), C31(H31A,H31B,H31C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Br1 Br -0.05712(9) 0.06993(6) 1.08463(6) 0.0631(3) Uani 1 d . . . .
Co1 Co 0.06162(8) 0.08293(6) 0.93230(6) 0.0224(3) Uani 1 d . . . .
Cl1 Cl 0.4128(3) 0.4652(2) 0.5697(3) 0.1131(14) Uani 1 d . . . .
F6 F -0.0302(5) 0.2118(8) 0.5518(5) 0.128(4) Uani 1 d . . . U
F23 F 0.0862(4) 0.4960(3) 0.0445(3) 0.0468(11) Uani 1 d . . . .
F10 F 0.2518(3) 0.7441(2) 0.3590(3) 0.0353(9) Uani 1 d . . . .
F22 F 0.1278(4) 0.5839(3) 0.1127(4) 0.0595(14) Uani 1 d . . . .
F14 F 0.7190(7) 0.4082(6) 0.1046(4) 0.115(3) Uani 1 d . . . .
F24 F 0.0233(4) 0.4895(4) 0.1830(3) 0.0603(15) Uani 1 d . . . .
F1 F 0.4036(3) 0.0150(3) 0.3027(3) 0.0468(11) Uani 1 d . . . .
F11 F 0.4020(3) 0.6826(2) 0.3010(2) 0.0307(8) Uani 1 d . . . .
F18 F 0.5909(3) 0.1693(3) 0.4763(3) 0.0407(10) Uani 1 d . . . .
F17 F 0.5899(4) 0.2855(3) 0.5293(3) 0.0471(11) Uani 1 d . . . .
F4 F -0.0565(3) 0.2368(4) 0.4341(5) 0.079(2) Uani 1 d . . . U
F5 F -0.0415(4) 0.1102(4) 0.4832(7) 0.113(3) Uani 1 d . . . U
F16 F 0.7294(3) 0.2371(3) 0.4408(3) 0.0382(9) Uani 1 d . . . .
F2 F 0.4165(4) 0.0171(3) 0.4306(4) 0.0499(12) Uani 1 d . . . .
F3 F 0.2934(3) -0.0484(2) 0.4130(3) 0.0437(10) Uani 1 d . . . .
F8 F 0.1124(5) 0.5708(3) 0.6333(3) 0.0683(18) Uani 1 d . . . .
F20 F 0.4647(6) 0.2323(4) 0.0234(3) 0.090(3) Uani 1 d . . . .
F12 F 0.2779(3) 0.6848(2) 0.2429(2) 0.0352(9) Uani 1 d . . . .
F15 F 0.7836(4) 0.4561(4) 0.1934(5) 0.086(2) Uani 1 d . . . .
F13 F 0.6525(4) 0.5236(4) 0.1609(4) 0.078(2) Uani 1 d . . . .
F19 F 0.5078(5) 0.3574(6) -0.0373(5) 0.105(3) Uani 1 d . . . .
F21 F 0.3858(5) 0.3037(4) -0.0641(3) 0.0634(16) Uani 1 d . . . .
F9 F 0.1486(4) 0.4363(3) 0.6464(2) 0.0417(10) Uani 1 d . . . .
F7 F 0.0175(4) 0.4854(5) 0.6038(3) 0.0681(17) Uani 1 d . . . .
C8 C 0.2656(9) 0.2123(7) 0.6183(5) 0.081(4) Uani 1 d . . . .
H8A H 0.2178 0.2628 0.6242 0.121 Uiso 1 calc . . GR .
H8B H 0.2296 0.1644 0.6146 0.121 Uiso 1 calc . . GR .
H8C H 0.3221 0.2221 0.5665 0.121 Uiso 1 calc . . GR .
N1 N 0.0961(4) 0.2037(3) 0.9554(3) 0.0270(11) Uani 1 d . . . .
C29 C 0.3845(10) -0.1003(8) 0.8515(8) 0.085(4) Uani 1 d . . . .
H29 H 0.4320 -0.1224 0.8826 0.102 Uiso 1 calc . . R .
C23 C -0.1112(7) 0.0656(5) 0.7844(6) 0.0448(18) Uani 1 d . . . .
H23 H -0.0474 0.0438 0.7506 0.054 Uiso 1 calc . . R .
C7 C 0.3102(8) 0.1922(7) 0.6996(6) 0.069(3) Uani 1 d . . . U
C59 C 0.3519(5) 0.3506(4) 0.0740(4) 0.0308(14) Uani 1 d . . . .
N2 N -0.0168(4) 0.1499(3) 0.8475(3) 0.0220(10) Uani 1 d . . . .
C64 C 0.1100(5) 0.5012(4) 0.1175(4) 0.0260(13) Uani 1 d . . . .
C47 C 0.2986(4) 0.6761(4) 0.3201(4) 0.0215(11) Uani 1 d . . . .
C14 C 0.0540(9) 0.2567(6) 1.2082(7) 0.064(3) Uani 1 d . . . .
H14 H 0.0426 0.2661 1.2656 0.076 Uiso 1 calc . . R .
C53 C 0.4863(4) 0.2991(3) 0.3839(3) 0.0155(10) Uani 1 d . . . .
H H 0.4412 0.2677 0.4300 0.019 Uiso 1 calc . . R .
C62 C 0.2171(4) 0.4245(3) 0.2112(3) 0.0174(11) Uani 1 d . . . .
HA H 0.1694 0.4489 0.2572 0.021 Uiso 1 calc . . R .
C13 C 0.1403(9) 0.2071(6) 1.1718(6) 0.057(2) Uani 1 d . . . .
H13 H 0.1886 0.1861 1.2025 0.068 Uiso 1 calc . . R .
C39 C -0.0027(5) 0.1823(4) 0.4773(4) 0.0291(13) Uani 1 d . . . .
C44 C 0.2663(4) 0.5919(3) 0.3729(4) 0.0178(11) Uani 1 d . . . .
N3 N 0.2000(5) 0.0938(4) 0.8268(4) 0.0395(15) Uani 1 d . . . .
C48 C 0.4472(4) 0.3451(3) 0.3180(3) 0.0155(10) Uani 1 d . . . .
C28 C 0.3643(12) -0.1470(8) 0.7943(7) 0.097(5) Uani 1 d . . . .
H28 H 0.3985 -0.2015 0.7881 0.116 Uiso 1 calc . . R .
C57 C 0.3029(4) 0.3711(3) 0.2268(3) 0.0179(11) Uani 1 d . . . .
C16 C -0.0040(10) 0.2765(7) 1.0801(6) 0.073(3) Uani 1 d . . . .
H16 H -0.0522 0.2997 1.0501 0.087 Uiso 1 calc . . R .
O42 O 0.1792(10) 0.0015(5) 0.7081(4) 0.115(4) Uani 1 d . . . .
C36 C 0.1129(4) 0.1811(4) 0.4363(4) 0.0202(11) Uani 1 d . . . .
C32 C 0.2675(4) 0.2617(3) 0.3679(3) 0.0146(10) Uani 1 d . . . .
C42 C 0.1813(4) 0.5077(4) 0.5034(3) 0.0196(11) Uani 1 d . . . .
C52 C 0.5908(4) 0.2986(3) 0.3829(4) 0.0190(11) Uani 1 d . . . .
C45 C 0.2987(4) 0.5174(4) 0.3331(3) 0.0172(10) Uani 1 d . . . .
HB H 0.3383 0.5221 0.2753 0.021 Uiso 1 calc . . R .
C34 C 0.2782(4) 0.1045(4) 0.3928(4) 0.0211(11) Uani 1 d . . . .
C61 C 0.2013(5) 0.4420(3) 0.1294(4) 0.0197(11) Uani 1 d . . . .
C11 C 0.0836(7) 0.2238(5) 1.0424(5) 0.0430(18) Uani 1 d . . . .
C20 C -0.3022(7) 0.1292(5) 0.8864(6) 0.0452(18) Uani 1 d . . . .
H20 H -0.3664 0.1496 0.9208 0.054 Uiso 1 calc . . R .
C2 C 0.1209(5) 0.2609(4) 0.8909(4) 0.0265(13) Uani 1 d . . . .
C33 C 0.3252(4) 0.1817(3) 0.3614(3) 0.0177(11) Uani 1 d . . . .
HC H 0.3969 0.1802 0.3353 0.021 Uiso 1 calc . . R .
C38 C 0.3468(5) 0.0221(4) 0.3855(5) 0.0325(14) Uani 1 d . . . .
C3 C 0.1308(5) 0.2367(4) 0.8006(4) 0.0231(12) Uani 1 d . . . .
H3 H 0.1510 0.2873 0.7582 0.028 Uiso 1 calc . . R .
C37 C 0.1598(4) 0.2589(3) 0.4059(3) 0.0171(10) Uani 1 d . . . .
HD H 0.1180 0.3104 0.4110 0.021 Uiso 1 calc . . R .
C35 C 0.1719(4) 0.1026(4) 0.4309(4) 0.0210(11) Uani 1 d . . . .
HE H 0.1411 0.0509 0.4521 0.025 Uiso 1 calc . . R .
C50 C 0.6230(5) 0.3924(4) 0.2518(5) 0.0333(15) Uani 1 d . . . .
C60 C 0.2691(5) 0.4057(4) 0.0593(4) 0.0259(13) Uani 1 d . . . .
HF H 0.2592 0.4180 0.0042 0.031 Uiso 1 calc . . R .
C41 C 0.2143(4) 0.4327(3) 0.4635(3) 0.0169(10) Uani 1 d . . . .
HG H 0.1962 0.3798 0.4954 0.020 Uiso 1 calc . . R .
C25 C 0.2651(9) 0.0136(6) 0.8135(5) 0.070(3) Uani 1 d . . . .
C12 C 0.1563(8) 0.1873(5) 1.0856(5) 0.049(2) Uani 1 d . . . .
C58 C 0.3677(5) 0.3340(4) 0.1564(4) 0.0273(13) Uani 1 d . . . .
HH H 0.4240 0.2965 0.1642 0.033 Uiso 1 calc . . R .
C18 C -0.1154(5) 0.1240(4) 0.8429(4) 0.0308(14) Uani 1 d . . . .
C54 C 0.6952(6) 0.4434(6) 0.1763(7) 0.058(3) Uani 1 d . . . .
C30 C 0.3308(9) -0.0164(8) 0.8626(8) 0.082(4) Uani 1 d . . . .
H30 H 0.3409 0.0162 0.9023 0.098 Uiso 1 calc . . R .
C43 C 0.2066(4) 0.5883(4) 0.4588(4) 0.0198(11) Uani 1 d . . . .
HI H 0.1842 0.6380 0.4855 0.024 Uiso 1 calc . . R .
C9 C 0.3520(7) 0.2714(9) 0.7188(9) 0.090(4) Uani 1 d . . . U
H9A H 0.4113 0.2884 0.6716 0.135 Uiso 1 calc . . GR .
H9B H 0.3727 0.2575 0.7714 0.135 Uiso 1 calc . . GR .
H9C H 0.2983 0.3178 0.7253 0.135 Uiso 1 calc . . GR .
C55 C 0.6254(5) 0.2475(4) 0.4565(4) 0.0253(13) Uani 1 d . . . .
C49 C 0.5186(5) 0.3910(4) 0.2513(4) 0.0242(12) Uani 1 d . . . .
HJ H 0.4968 0.4217 0.2052 0.029 Uiso 1 calc . . R .
C63 C 0.4289(7) 0.3119(7) -0.0008(5) 0.054(2) Uani 1 d . . . .
C56 C -0.2979(7) 0.0747(6) 0.8293(6) 0.053(2) Uani 1 d . . . .
H56 H -0.3604 0.0591 0.8242 0.063 Uiso 1 calc . . R .
C1 C 0.1432(7) 0.3516(4) 0.8928(6) 0.0436(18) Uani 1 d . . . .
H1A H 0.1231 0.3641 0.9518 0.065 Uiso 1 calc . . GR .
H1B H 0.1043 0.3907 0.8601 0.065 Uiso 1 calc . . GR .
H1C H 0.2166 0.3581 0.8677 0.065 Uiso 1 calc . . GR .
C40 C 0.2738(4) 0.4351(3) 0.3767(3) 0.0152(10) Uani 1 d . . . .
C51 C 0.6606(5) 0.3446(4) 0.3165(4) 0.0278(13) Uani 1 d . . . .
HK H 0.7305 0.3435 0.3153 0.033 Uiso 1 calc . . R .
C19 C -0.2079(6) 0.1555(5) 0.8939(5) 0.0395(16) Uani 1 d . . . .
C15 C -0.0161(10) 0.2930(8) 1.1668(7) 0.079(3) Uani 1 d . . . .
H15 H -0.0723 0.3288 1.1942 0.095 Uiso 1 calc . . R .
C46 C 0.1161(5) 0.5014(4) 0.5957(4) 0.0273(13) Uani 1 d . . . .
C10 C 0.4010(11) 0.1208(10) 0.6777(9) 0.128(6) Uani 1 d . . . U
H10A H 0.3739 0.0699 0.6695 0.191 Uiso 1 calc . . GR .
H10B H 0.4324 0.1078 0.7247 0.191 Uiso 1 calc . . GR .
H10C H 0.4525 0.1406 0.6255 0.191 Uiso 1 calc . . GR .
C4 C 0.0248(5) 0.2133(4) 0.7957(3) 0.0200(11) Uani 1 d . . . .
C5 C -0.0200(5) 0.2687(4) 0.7304(4) 0.0297(13) Uani 1 d . . . .
H5A H -0.0831 0.2463 0.7292 0.045 Uiso 1 calc . . GR .
H5B H 0.0296 0.2694 0.6741 0.045 Uiso 1 calc . . GR .
H5C H -0.0354 0.3262 0.7458 0.045 Uiso 1 calc . . GR .
C22 C -0.2055(8) 0.0407(6) 0.7779(6) 0.057(2) Uani 1 d . . . .
H22 H -0.2057 0.0022 0.7398 0.068 Uiso 1 calc . . R .
C6 C 0.2165(6) 0.1639(5) 0.7769(5) 0.0396(17) Uani 1 d . . . .
C26 C 0.2494(11) -0.0341(7) 0.7523(7) 0.077(3) Uani 1 d . . . U
B1 B 0.3223(5) 0.3520(4) 0.3233(4) 0.0159(11) Uani 1 d . . . .
C27 C 0.2967(15) -0.1177(8) 0.7459(7) 0.119(7) Uani 1 d . . . .
H27 H 0.2825 -0.1523 0.7097 0.143 Uiso 1 calc . . R .
C17 C 0.2415(8) 0.1308(9) 1.0455(7) 0.073(3) Uani 1 d . . . .
H17A H 0.2882 0.1170 1.0814 0.110 Uiso 1 calc . . GR .
H17B H 0.2783 0.1583 0.9897 0.110 Uiso 1 calc . . GR .
H17C H 0.2155 0.0789 1.0384 0.110 Uiso 1 calc . . GR .
C31 C 0.1495(15) -0.0498(9) 0.6499(8) 0.111(6) Uani 1 d . . . .
H31A H 0.2096 -0.0619 0.6027 0.166 Uiso 1 calc . . GR .
H31B H 0.0958 -0.0175 0.6275 0.166 Uiso 1 calc . . GR .
H31C H 0.1240 -0.1029 0.6822 0.166 Uiso 1 calc . . GR .
C24 C -0.2150(8) 0.2220(7) 0.9511(7) 0.066(3) Uani 1 d . . . .
H24A H -0.2846 0.2494 0.9652 0.099 Uiso 1 calc . . GR .
H24B H -0.1662 0.2642 0.9217 0.099 Uiso 1 calc . . GR .
H24C H -0.1989 0.1956 1.0035 0.099 Uiso 1 calc . . GR .
C65 C 0.4792(14) 0.5073(10) 0.4657(12) 0.052(4) Uani 0.50 d . . . U
HL H 0.4752 0.4653 0.4290 0.062 Uiso 0.50 calc . . R .
HM H 0.4351 0.5573 0.4516 0.062 Uiso 0.50 calc . . R .


_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
Br1 Co1 2.4756(13) 2_557 ?
Br1 Co1 2.5125(14) . ?
Co1 Br1 2.4756(13) 2_557 ?
Co1 N1 2.122(5) . ?
Co1 N2 2.065(5) . ?
Co1 N3 2.130(6) . ?
Cl1 C65 1.48(2) 2_666 ?
Cl1 C65 1.73(2) . ?
F6 C39 1.297(9) . ?
F23 C64 1.330(7) . ?
F10 C47 1.327(7) . ?
F22 C64 1.340(8) . ?
F14 C54 1.304(14) . ?
F24 C64 1.335(8) . ?
F1 C38 1.351(9) . ?
F11 C47 1.342(7) . ?
F18 C55 1.327(8) . ?
F17 C55 1.342(7) . ?
F4 C39 1.311(8) . ?
F5 C39 1.283(8) . ?
F16 C55 1.338(7) . ?
F2 C38 1.335(8) . ?
F3 C38 1.340(8) . ?
F8 C46 1.319(8) . ?
F20 C63 1.334(11) . ?
F12 C47 1.345(7) . ?
F15 C54 1.336(10) . ?
F13 C54 1.345(11) . ?
F19 C63 1.291(13) . ?
F21 C63 1.346(9) . ?
F9 C46 1.331(7) . ?
F7 C46 1.339(8) . ?
C8 C7 1.578(15) . ?
N1 C11 1.450(8) . ?
N1 C2 1.265(8) . ?
C29 C28 1.37(2) . ?
C29 C30 1.442(15) . ?
C23 C18 1.405(11) . ?
C23 C22 1.403(12) . ?
C7 C9 1.533(19) . ?
C7 C10 1.558(14) . ?
C7 C6 1.547(11) . ?
C59 C60 1.384(9) . ?
C59 C58 1.395(8) . ?
C59 C63 1.503(10) . ?
N2 C18 1.454(8) . ?
N2 C4 1.271(8) . ?
C64 C61 1.492(8) . ?
C47 C44 1.502(8) . ?
C14 C13 1.354(15) . ?
C14 C15 1.339(16) . ?
C53 C48 1.397(7) . ?
C53 C52 1.397(8) . ?
C62 C57 1.407(8) . ?
C62 C61 1.387(7) . ?
C13 C12 1.429(12) . ?
C39 C36 1.498(8) . ?
C44 C45 1.391(8) . ?
C44 C43 1.386(8) . ?
N3 C25 1.458(8) . ?
N3 C6 1.268(9) . ?
C48 C49 1.390(8) . ?
C48 B1 1.643(8) . ?
C28 C27 1.36(2) . ?
C57 C58 1.382(8) . ?
C57 B1 1.639(7) . ?
C16 C11 1.397(14) . ?
C16 C15 1.429(12) . ?
O42 C26 1.366(15) . ?
O42 C31 1.492(16) . ?
C36 C37 1.399(8) . ?
C36 C35 1.389(8) . ?
C32 C33 1.401(7) . ?
C32 C37 1.399(8) . ?
C32 B1 1.648(8) . ?
C42 C41 1.399(8) . ?
C42 C43 1.391(8) . ?
C42 C46 1.492(8) . ?
C52 C55 1.495(8) . ?
C52 C51 1.377(9) . ?
C45 C40 1.406(8) . ?
C34 C33 1.393(8) . ?
C34 C38 1.501(8) . ?
C34 C35 1.381(8) . ?
C61 C60 1.386(9) . ?
C11 C12 1.385(11) . ?
C20 C56 1.340(13) . ?
C20 C19 1.419(11) . ?
C2 C3 1.534(8) . ?
C2 C1 1.500(9) . ?
C3 C4 1.536(8) . ?
C3 C6 1.533(9) . ?
C50 C54 1.509(10) . ?
C50 C49 1.405(9) . ?
C50 C51 1.380(9) . ?
C41 C40 1.399(7) . ?
C25 C30 1.353(15) . ?
C25 C26 1.407(16) . ?
C12 C17 1.424(15) . ?
C18 C19 1.360(11) . ?
C56 C22 1.377(14) . ?
C40 B1 1.644(8) . ?
C19 C24 1.480(13) . ?
C4 C5 1.490(8) . ?
C26 C27 1.400(13) . ?
C65 Cl1 1.48(2) 2_666 ?

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
Co1 Br1 Co1 85.86(5) 2_557 . ?
Br1 Co1 Br1 94.14(5) 2_557 . ?
N1 Co1 Br1 167.16(15) . 2_557 ?
N1 Co1 Br1 86.82(15) . . ?
N1 Co1 N3 84.3(2) . . ?
N2 Co1 Br1 110.24(15) . . ?
N2 Co1 Br1 104.18(14) . 2_557 ?
N2 Co1 N1 87.42(19) . . ?
N2 Co1 N3 86.6(2) . . ?
N3 Co1 Br1 160.58(19) . . ?
N3 Co1 Br1 90.85(17) . 2_557 ?
C65 Cl1 C65 49.4(9) 2_666 . ?
C11 N1 Co1 121.9(4) . . ?
C2 N1 Co1 117.6(4) . . ?
C2 N1 C11 120.2(5) . . ?
C28 C29 C30 118.8(11) . . ?
C22 C23 C18 118.5(8) . . ?
C9 C7 C8 112.4(8) . . ?
C9 C7 C10 109.5(11) . . ?
C9 C7 C6 109.1(9) . . ?
C10 C7 C8 106.4(10) . . ?
C6 C7 C8 105.3(8) . . ?
C6 C7 C10 114.1(8) . . ?
C60 C59 C58 120.9(6) . . ?
C60 C59 C63 119.4(6) . . ?
C58 C59 C63 119.6(6) . . ?
C18 N2 Co1 121.7(4) . . ?
C4 N2 Co1 118.7(4) . . ?
C4 N2 C18 119.6(5) . . ?
F23 C64 F22 104.6(5) . . ?
F23 C64 F24 107.4(5) . . ?
F23 C64 C61 113.7(5) . . ?
F22 C64 C61 111.9(5) . . ?
F24 C64 F22 105.2(6) . . ?
F24 C64 C61 113.3(5) . . ?
F10 C47 F11 107.0(5) . . ?
F10 C47 F12 107.1(5) . . ?
F10 C47 C44 113.4(5) . . ?
F11 C47 F12 105.2(5) . . ?
F11 C47 C44 112.2(5) . . ?
F12 C47 C44 111.6(5) . . ?
C15 C14 C13 124.1(10) . . ?
C52 C53 C48 122.3(5) . . ?
C61 C62 C57 122.1(5) . . ?
C14 C13 C12 119.1(9) . . ?
F6 C39 F4 101.2(7) . . ?
F6 C39 C36 112.1(5) . . ?
F4 C39 C36 113.2(5) . . ?
F5 C39 F6 111.0(8) . . ?
F5 C39 F4 103.9(7) . . ?
F5 C39 C36 114.4(6) . . ?
C45 C44 C47 117.9(5) . . ?
C43 C44 C47 121.2(5) . . ?
C43 C44 C45 120.8(5) . . ?
C25 N3 Co1 114.5(5) . . ?
C6 N3 Co1 120.6(4) . . ?
C6 N3 C25 124.7(6) . . ?
C53 C48 B1 122.1(5) . . ?
C49 C48 C53 115.8(5) . . ?
C49 C48 B1 121.8(5) . . ?
C27 C28 C29 123.3(10) . . ?
C62 C57 B1 121.9(5) . . ?
C58 C57 C62 115.8(5) . . ?
C58 C57 B1 122.3(5) . . ?
C11 C16 C15 117.0(10) . . ?
C26 O42 C31 119.8(9) . . ?
C37 C36 C39 119.5(5) . . ?
C35 C36 C39 119.2(5) . . ?
C35 C36 C37 121.3(5) . . ?
C33 C32 B1 121.3(5) . . ?
C37 C32 C33 115.9(5) . . ?
C37 C32 B1 122.4(5) . . ?
C41 C42 C46 119.4(5) . . ?
C43 C42 C41 121.5(5) . . ?
C43 C42 C46 119.1(5) . . ?
C53 C52 C55 118.4(5) . . ?
C51 C52 C53 121.1(5) . . ?
C51 C52 C55 120.5(5) . . ?
C44 C45 C40 122.7(5) . . ?
C33 C34 C38 118.1(5) . . ?
C35 C34 C33 121.8(5) . . ?
C35 C34 C38 120.1(5) . . ?
C62 C61 C64 118.9(5) . . ?
C60 C61 C64 120.1(5) . . ?
C60 C61 C62 120.9(5) . . ?
C16 C11 N1 118.1(7) . . ?
C12 C11 N1 118.8(8) . . ?
C12 C11 C16 123.0(8) . . ?
C56 C20 C19 119.3(8) . . ?
N1 C2 C3 118.0(5) . . ?
N1 C2 C1 126.6(6) . . ?
C1 C2 C3 115.4(6) . . ?
C34 C33 C32 121.9(5) . . ?
F1 C38 C34 112.0(5) . . ?
F2 C38 F1 105.5(6) . . ?
F2 C38 F3 107.2(6) . . ?
F2 C38 C34 111.9(5) . . ?
F3 C38 F1 106.5(5) . . ?
F3 C38 C34 113.3(5) . . ?
C2 C3 C4 110.3(5) . . ?
C6 C3 C2 111.3(5) . . ?
C6 C3 C4 111.7(5) . . ?
C32 C37 C36 121.9(5) . . ?
C34 C35 C36 117.3(5) . . ?
C49 C50 C54 118.0(6) . . ?
C51 C50 C54 120.6(6) . . ?
C51 C50 C49 121.4(6) . . ?
C59 C60 C61 117.8(5) . . ?
C40 C41 C42 121.7(5) . . ?
C30 C25 N3 121.4(10) . . ?
C30 C25 C26 122.1(9) . . ?
C26 C25 N3 116.3(9) . . ?
C11 C12 C13 117.3(9) . . ?
C11 C12 C17 120.6(8) . . ?
C17 C12 C13 122.1(8) . . ?
C57 C58 C59 122.5(6) . . ?
C23 C18 N2 117.6(7) . . ?
C19 C18 C23 121.7(7) . . ?
C19 C18 N2 120.7(6) . . ?
F14 C54 F15 108.8(9) . . ?
F14 C54 F13 107.9(8) . . ?
F14 C54 C50 113.2(8) . . ?
F15 C54 F13 103.6(8) . . ?
F15 C54 C50 111.9(7) . . ?
F13 C54 C50 111.0(7) . . ?
C25 C30 C29 118.0(13) . . ?
C44 C43 C42 117.6(5) . . ?
F18 C55 F17 106.2(5) . . ?
F18 C55 F16 106.7(5) . . ?
F18 C55 C52 112.5(5) . . ?
F17 C55 C52 111.7(5) . . ?
F16 C55 F17 105.9(5) . . ?
F16 C55 C52 113.2(5) . . ?
C48 C49 C50 121.7(5) . . ?
F20 C63 F21 105.1(8) . . ?
F20 C63 C59 111.7(7) . . ?
F19 C63 F20 108.5(8) . . ?
F19 C63 F21 105.9(7) . . ?
F19 C63 C59 112.9(8) . . ?
F21 C63 C59 112.2(7) . . ?
C20 C56 C22 123.2(8) . . ?
C45 C40 B1 117.5(5) . . ?
C41 C40 C45 115.7(5) . . ?
C41 C40 B1 126.7(5) . . ?
C52 C51 C50 117.6(5) . . ?
C20 C19 C24 118.1(8) . . ?
C18 C19 C20 118.8(7) . . ?
C18 C19 C24 122.8(7) . . ?
C14 C15 C16 119.5(11) . . ?
F8 C46 F9 105.6(5) . . ?
F8 C46 F7 107.6(6) . . ?
F8 C46 C42 113.9(5) . . ?
F9 C46 F7 103.6(5) . . ?
F9 C46 C42 113.3(5) . . ?
F7 C46 C42 112.0(5) . . ?
N2 C4 C3 117.9(5) . . ?
N2 C4 C5 126.2(6) . . ?
C5 C4 C3 115.9(5) . . ?
C56 C22 C23 118.4(8) . . ?
N3 C6 C7 132.2(6) . . ?
N3 C6 C3 114.4(6) . . ?
C3 C6 C7 113.3(6) . . ?
O42 C26 C25 117.0(8) . . ?
O42 C26 C27 123.2(12) . . ?
C27 C26 C25 119.5(11) . . ?
C48 B1 C32 112.2(4) . . ?
C48 B1 C40 103.7(4) . . ?
C57 B1 C48 112.0(4) . . ?
C57 B1 C32 105.1(4) . . ?
C57 B1 C40 109.3(4) . . ?
C40 B1 C32 114.7(4) . . ?
C28 C27 C26 118.1(14) . . ?
Cl1 C65 Cl1 130.6(9) 2_666 . ?


_database_code_depnum_ccdc_archive 'CCDC 1013349'
