# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_afm16
_database_code_depnum_ccdc_archive 'CCDC 1055579'
_audit_update_record             
;
2015-03-22 deposited with the CCDC.
2015-05-15 downloaded from the CCDC.
;
_audit_creation_date             2014-11-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C56 H62 Br1.93 Co2 N6, 2(C32 H12 B F24), C2 H4 Cl2'
_chemical_formula_sum            'C122 H90 B2 Br1.93 Cl2 Co2 F48 N6'
_chemical_formula_weight         2916.65
_chemical_melting_point          ?
_chemical_oxdiff_formula         C100H100N6Co2Br2B2F48
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'

_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                   12.8325(6)
_cell_length_b                   15.0886(7)
_cell_length_c                   17.1355(7)
_cell_angle_alpha                75.314(4)
_cell_angle_beta                 83.402(4)
_cell_angle_gamma                71.836(4)
_cell_volume                     3047.2(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7959
_cell_measurement_temperature    150.03(16)
_cell_measurement_theta_max      28.3680
_cell_measurement_theta_min      3.2930
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.075
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61577
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1462
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18523
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         3.137
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.03(16)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -77.00   45.00   1.0000   44.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.7110   19.0000  -90.0000 122

#__ type_ start__ end____ width___ exp.time_
  2 omega   19.00   66.00   1.0000   44.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3360  -99.0000 -150.0000 47

#__ type_ start__ end____ width___ exp.time_
  3 omega  -12.00   94.00   1.0000   44.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3360   77.0000   90.0000 106

#__ type_ start__ end____ width___ exp.time_
  4 omega   34.00  103.00   1.0000   44.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3360 -178.0000   60.0000 69
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0242923000
_diffrn_orient_matrix_UB_12      -0.0427642000
_diffrn_orient_matrix_UB_13      -0.0136912000
_diffrn_orient_matrix_UB_21      -0.0525704000
_diffrn_orient_matrix_UB_22      -0.0000867000
_diffrn_orient_matrix_UB_23      -0.0089575000
_diffrn_orient_matrix_UB_31      0.0059533000
_diffrn_orient_matrix_UB_32      0.0275038000
_diffrn_orient_matrix_UB_33      -0.0395756000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9596
_reflns_number_total             12273
_reflns_odcompleteness_completeness 98.56
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_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         1.286
_refine_diff_density_min         -1.225
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     985
_refine_ls_number_reflns         12273
_refine_ls_number_restraints     371
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0691
_refine_ls_restrained_S_all      1.048
_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)+(0.0960P)²+6.6540P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1811
_refine_ls_wR_factor_ref         0.1967
_refine_special_details          ?
_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. Restrained distances
 C13-C12
 1.5 with sigma of 0.02
 C13A-C12A
 1.5 with sigma of 0.02
 C19-C20
 1.4 with sigma of 0.02
 Cl1-C1S
 1.7 with sigma of 0.02
 F48A-C59 \\sim C59-F34A \\sim F34A-C59 \\sim C59-F24A \\sim F24A-C59 \\sim
C59-F48A
 with sigma of 0.02
 F48A-F24A \\sim F24A-F34A \\sim F24A-F34A \\sim F34A-F48A \\sim F34A-F48A
\\sim F48A-F24A
 with sigma of 0.02
 F30A-C43 \\sim C43-F40A
 with sigma of 0.02
 F40A-C43 \\sim C43-F12A
 with sigma of 0.02
 F12A-C43 \\sim C43-F30A
 with sigma of 0.02
 C12A-C13A \\sim C13-C12
 with sigma of 0.02
 C20-C19 \\sim C20A-C19A
 with sigma of 0.02
 F27-C34 \\sim C34-F9 \\sim F9-C34 \\sim C34-F15 \\sim F15-C34 \\sim C34-F27
\\sim F27A-C34 \\sim C34-F15A
 \\sim F15A-C34 \\sim C34-F9A \\sim F9A-C34 \\sim C34-F27A
 with sigma of 0.02
3. Rigid bond restraints
 Cl1, C1S
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Br1C \\sim Br1B \\sim Br1A: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C13 \\sim C13A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C20 \\sim C20A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
Uanis(Cl1) \\sim Ueq, Uanis(C1S) \\sim Ueq, : with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C13) = Uanis(C13A)
Uanis(C20) = Uanis(C20A)
Uanis(F9) = Uanis(F15A) = Uanis(F15) = Uanis(F27A) = Uanis(F27) = Uanis(F9A)
5. Rigid body (RIGU) restrains
 Br1C, Br1A, Br1B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F24, F34, F48, C59, F48A, F24A, F34A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F12, F30, F40, C43, F40A, F12A, F30A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7, C8, C9, C10, C11, C12, C7A, C8A, C9A, C10A, C11A, C12A, C13A, C13
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1A, C20, C18, C19, C14, C16, C17, C14A, C16A, C17A, C18A, C19A, C20A, N1B,
 C15, C15A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F9, F15, F27, C34, F9A, F27A, F15A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1S, Cl1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 1*[Sof(Br1A)]+1*[Sof(Br1B)]+1*[Sof(Br1C)]=1 with esd of 0.01
 Sof(N1A)=Sof(C14A)=Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16A)=Sof(C17A)=
 Sof(H17A)=Sof(C18A)=Sof(H18A)=Sof(C19A)=Sof(C20A)=Sof(H20D)=Sof(H20E)=
 Sof(H20F)=1-FVAR(1)
 Sof(N1B)=Sof(C18)=Sof(H18)=Sof(C19)=Sof(C14)=Sof(C15)=Sof(H15)=Sof(C16)=
 Sof(H16)=Sof(C17)=Sof(H17)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=FVAR(1)
 Sof(C7A)=Sof(C8A)=Sof(H8A)=Sof(C9A)=Sof(H9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=
 Sof(H11A)=Sof(C12A)=Sof(C13A)=Sof(H13D)=Sof(H13E)=Sof(H13F)=1-FVAR(5)
 Sof(C7)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9)=Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11)=
 Sof(C12)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=FVAR(5)
 Sof(F24A)=Sof(F34A)=Sof(F48A)=1-FVAR(6)
 Sof(F24)=Sof(F34)=Sof(F48)=FVAR(6)
 Sof(F12A)=Sof(F30A)=Sof(F40A)=1-FVAR(7)
 Sof(F12)=Sof(F30)=Sof(F40)=FVAR(7)
 Sof(F9A)=Sof(F15A)=Sof(F27A)=1-FVAR(8)
 Sof(F9)=Sof(F15)=Sof(F27)=FVAR(8)
7.a Ternary CH refined with riding coordinates:
 C3(H3)
7.b Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB)
7.c Me refined with riding coordinates:
 C13(H13A,H13B,H13C), C20(H20A,H20B,H20C), C13A(H13D,H13E,H13F), C20A(H20D,
 H20E,H20F)
7.d Aromatic/amide H refined with riding coordinates:
 C22(H22), C23(H23), C24(H24), C25(H25), C8(H8), C9(H9), C10(H10), C11(H11),
 C18(H18), C15(H15), C16(H16), C17(H17), C8A(H8A), C9A(H9A), C10A(H10A),
 C11A(H11A), C15A(H15A), C16A(H16A), C17A(H17A), C18A(H18A), C29(H29), C31(H31),
  C33(H33), C37(H37), C39(H39), C41(H41), C45(H45), C47(H47), C49(H49),
 C53(H53), C55(H55), C57(H57)
7.e Fitted hexagon refined as free rotating group:
 C7(C8,C9,C10,C11,C12), C18(C19,C14,C15,C16,C17), C7A(C8A,C9A,C10A,C11A,C12A),
 C14A(C15A,C16A,C17A,C18A,C19A)
7.f Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2A(H2AA,H2AB,H2AC), C6(H6A,H6B,H6C), C27(H27A,H27B,H27C)
;
_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_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
Co1 Co 0.55623(5) 0.02515(4) 0.57925(3) 0.03628(17) Uani 1 1 d . . . . .
N2 N 0.4742(4) 0.1050(3) 0.6618(2) 0.0531(11) Uani 1 1 d . . . . .
N3 N 0.6300(3) -0.0834(2) 0.67430(19) 0.0375(8) Uani 1 1 d . . . . .
C1 C 0.7999(6) 0.1230(5) 0.6708(4) 0.086(2) Uani 1 1 d . . . . .
H1A H 0.7687 0.1677 0.7044 0.129 Uiso 1 1 calc GR . . . .
H1B H 0.8282 0.1551 0.6211 0.129 Uiso 1 1 calc GR . . . .
H1C H 0.8584 0.0713 0.6981 0.129 Uiso 1 1 calc GR . . . .
C2 C 0.7130(5) 0.0840(3) 0.6532(3) 0.0579(15) Uani 1 1 d . . . . .
C2A C 0.4813(7) 0.1540(5) 0.7879(4) 0.091(2) Uani 1 1 d . . . . .
H2AA H 0.4081 0.1946 0.7759 0.137 Uiso 1 1 calc GR . . . .
H2AB H 0.5268 0.1924 0.7921 0.137 Uiso 1 1 calc GR . . . .
H2AC H 0.4800 0.1081 0.8381 0.137 Uiso 1 1 calc GR . . . .
C3 C 0.6475(5) 0.0434(3) 0.7265(2) 0.0521(14) Uani 1 1 d . . . . .
H3 H 0.6760 0.0490 0.7752 0.062 Uiso 1 1 calc R . . . .
C4 C 0.5267(5) 0.1027(3) 0.7219(3) 0.0598(15) Uani 1 1 d . . . . .
C5 C 0.6623(4) -0.0619(3) 0.7329(2) 0.0407(10) Uani 1 1 d . . . . .
C6 C 0.7167(5) -0.1307(3) 0.8059(3) 0.0541(13) Uani 1 1 d . . . . .
H6A H 0.6714 -0.1193 0.8531 0.081 Uiso 1 1 calc GR . . . .
H6B H 0.7867 -0.1221 0.8102 0.081 Uiso 1 1 calc GR . . . .
H6C H 0.7269 -0.1951 0.8016 0.081 Uiso 1 1 calc GR . . . .
C21 C 0.6423(4) -0.1818(3) 0.6750(2) 0.0404(10) Uani 1 1 d . . . . .
C22 C 0.5595(5) -0.2207(3) 0.7096(3) 0.0528(12) Uani 1 1 d . . . . .
H22 H 0.4983 -0.1854 0.7348 0.063 Uiso 1 1 calc R . . . .
C23 C 0.5695(5) -0.3147(4) 0.7061(3) 0.0600(14) Uani 1 1 d . . . . .
H23 H 0.5140 -0.3421 0.7282 0.072 Uiso 1 1 calc R . . . .
C24 C 0.6614(6) -0.3661(4) 0.6700(3) 0.0642(16) Uani 1 1 d . . . . .
H24 H 0.6686 -0.4291 0.6689 0.077 Uiso 1 1 calc R . . . .
C25 C 0.7415(5) -0.3263(4) 0.6361(3) 0.0638(14) Uani 1 1 d . . . . .
H25 H 0.8029 -0.3625 0.6118 0.077 Uiso 1 1 calc R . . . .
C26 C 0.7346(4) -0.2323(4) 0.6368(3) 0.0533(12) Uani 1 1 d . . . . .
C27 C 0.8270(6) -0.1859(6) 0.5979(6) 0.107(3) Uani 1 1 d . . . . .
H27A H 0.8584 -0.1703 0.6389 0.161 Uiso 1 1 calc GR . . . .
H27B H 0.7964 -0.1286 0.5579 0.161 Uiso 1 1 calc GR . . . .
H27C H 0.8829 -0.2303 0.5729 0.161 Uiso 1 1 calc GR . . . .
Br1A Br 0.38666(18) -0.0147(3) 0.5576(2) 0.0486(6) Uani 0.656(11) 1 d . . P A 1
N1B N 0.7140(19) 0.0643(19) 0.5821(15) 0.023(4) Uani 0.237(11) 1 d . . P A 1
C7 C 0.3716(14) 0.1607(10) 0.6475(10) 0.058(4) Uani 0.51(4) 1 d . . P B 1
C8 C 0.3448(15) 0.2483(10) 0.5915(10) 0.054(4) Uani 0.51(4) 1 d G . P B 1
H8 H 0.3995 0.2691 0.5588 0.065 Uiso 0.51(4) 1 calc R . P B 1
C9 C 0.2360(16) 0.3047(10) 0.5846(9) 0.070(4) Uani 0.51(4) 1 d G . P B 1
H9 H 0.2180 0.3633 0.5471 0.084 Uiso 0.51(4) 1 calc R . P B 1
C10 C 0.1542(15) 0.2736(13) 0.6335(9) 0.075(5) Uani 0.51(4) 1 d G . P B 1
H10 H 0.0814 0.3114 0.6288 0.090 Uiso 0.51(4) 1 calc R . P B 1
C11 C 0.1811(15) 0.1861(14) 0.6894(9) 0.077(5) Uani 0.51(4) 1 d G . P B 1
H11 H 0.1263 0.1653 0.7222 0.092 Uiso 0.51(4) 1 calc R . P B 1
C12 C 0.2898(16) 0.1296(12) 0.6964(9) 0.078(5) Uani 0.51(4) 1 d DG . P B 1
C13 C 0.299(3) 0.0286(18) 0.753(2) 0.094(4) Uani 0.51(4) 1 d D . P B 1
H13A H 0.3742 -0.0089 0.7567 0.141 Uiso 0.51(4) 1 calc R . P B 1
H13B H 0.2683 0.0358 0.8056 0.141 Uiso 0.51(4) 1 calc R . P B 1
H13C H 0.2585 -0.0030 0.7310 0.141 Uiso 0.51(4) 1 calc R . P B 1
C18 C 0.8024(16) 0.2184(8) 0.3981(8) 0.038(5) Uani 0.237(11) 1 d . . P A 1
H18 H 0.7867 0.2835 0.3740 0.046 Uiso 0.237(11) 1 calc R . P A 1
C19 C 0.7536(16) 0.1883(9) 0.4727(8) 0.041(4) Uani 0.237(11) 1 d DG . P A 1
C14 C 0.7771(13) 0.0911(10) 0.5089(7) 0.033(4) Uani 0.237(11) 1 d G . P A 1
C15 C 0.8494(13) 0.0240(9) 0.4704(9) 0.047(5) Uani 0.237(11) 1 d G . P A 1
H15 H 0.8652 -0.0410 0.4945 0.056 Uiso 0.237(11) 1 calc R . P A 1
C16 C 0.8982(13) 0.0542(10) 0.3958(9) 0.055(6) Uani 0.237(11) 1 d G . P A 1
H16 H 0.9466 0.0093 0.3700 0.066 Uiso 0.237(11) 1 calc R . P A 1
C17 C 0.8747(13) 0.1514(11) 0.3597(7) 0.041(5) Uani 0.237(11) 1 d G . P A 1
H17 H 0.9074 0.1715 0.3097 0.050 Uiso 0.237(11) 1 calc R . P A 1
C20 C 0.6371(19) 0.2458(18) 0.4834(16) 0.0597(19) Uani 0.237(11) 1 d D . P A 1
H20A H 0.6088 0.2211 0.5360 0.089 Uiso 0.237(11) 1 calc R . P A 1
H20B H 0.6336 0.3115 0.4781 0.089 Uiso 0.237(11) 1 calc R . P A 1
H20C H 0.5940 0.2417 0.4429 0.089 Uiso 0.237(11) 1 calc R . P A 1
Br1C Br 0.6154(5) -0.0918(5) 0.4948(4) 0.045(3) Uani 0.064(2) 1 d . . P A 2
Br1B Br 0.4187(11) -0.0519(10) 0.5694(3) 0.071(2) Uani 0.245(11) 1 d . . P A 2
N1A N 0.6788(8) 0.0898(7) 0.5857(6) 0.048(2) Uani 0.763(11) 1 d . . P A 2
C7A C 0.3506(11) 0.1542(11) 0.6627(11) 0.048(4) Uani 0.49(4) 1 d . . P B 2
C8A C 0.3174(13) 0.2460(11) 0.6135(12) 0.069(4) Uani 0.49(4) 1 d G . P B 2
H8A H 0.3693 0.2766 0.5889 0.083 Uiso 0.49(4) 1 calc R . P B 2
C9A C 0.2064(14) 0.2920(11) 0.6011(11) 0.076(5) Uani 0.49(4) 1 d G . P B 2
H9A H 0.1842 0.3534 0.5682 0.091 Uiso 0.49(4) 1 calc R . P B 2
C10A C 0.1287(11) 0.2462(15) 0.6380(10) 0.082(5) Uani 0.49(4) 1 d G . P B 2
H10A H 0.0545 0.2770 0.6297 0.098 Uiso 0.49(4) 1 calc R . P B 2
C11A C 0.1620(12) 0.1545(15) 0.6872(9) 0.071(4) Uani 0.49(4) 1 d G . P B 2
H11A H 0.1100 0.1239 0.7118 0.086 Uiso 0.49(4) 1 calc R . P B 2
C12A C 0.2729(12) 0.1085(12) 0.6996(9) 0.058(3) Uani 0.49(4) 1 d DG . P B 2
C13A C 0.310(3) 0.0021(18) 0.750(2) 0.094(4) Uani 0.49(4) 1 d D . P B 2
H13D H 0.3886 -0.0192 0.7532 0.141 Uiso 0.49(4) 1 calc R . P B 2
H13E H 0.2772 -0.0013 0.8036 0.141 Uiso 0.49(4) 1 calc R . P B 2
H13F H 0.2874 -0.0381 0.7245 0.141 Uiso 0.49(4) 1 calc R . P B 2
C14A C 0.7402(5) 0.1239(4) 0.5145(3) 0.051(2) Uani 0.763(11) 1 d . . P A 2
C15A C 0.8420(4) 0.0663(5) 0.4937(4) 0.079(3) Uani 0.763(11) 1 d G . P A 2
H15A H 0.8728 0.0066 0.5273 0.095 Uiso 0.763(11) 1 calc R . P A 2
C16A C 0.8977(4) 0.0977(6) 0.4228(5) 0.096(4) Uani 0.763(11) 1 d G . P A 2
H16A H 0.9658 0.0591 0.4089 0.115 Uiso 0.763(11) 1 calc R . P A 2
C17A C 0.8516(5) 0.1869(5) 0.3727(3) 0.071(3) Uani 0.763(11) 1 d G . P A 2
H17A H 0.8889 0.2080 0.3253 0.086 Uiso 0.763(11) 1 calc R . P A 2
C18A C 0.7498(5) 0.2446(4) 0.3935(3) 0.058(2) Uani 0.763(11) 1 d G . P A 2
H18A H 0.7190 0.3043 0.3600 0.070 Uiso 0.763(11) 1 calc R . P A 2
C19A C 0.6941(5) 0.2131(4) 0.4644(3) 0.0425(17) Uani 0.763(11) 1 d G . P A 2
C20A C 0.5745(7) 0.2732(5) 0.4846(4) 0.0597(19) Uani 0.763(11) 1 d . . P A 2
H20D H 0.5486 0.2412 0.5354 0.089 Uiso 0.763(11) 1 calc R . P A 2
H20E H 0.5748 0.3357 0.4877 0.089 Uiso 0.763(11) 1 calc R . P A 2
H20F H 0.5269 0.2792 0.4430 0.089 Uiso 0.763(11) 1 calc R . P A 2
F2 F 0.1218(3) 0.6870(2) 0.46480(17) 0.0672(9) Uani 1 1 d . . . . .
F3 F 0.4648(2) 0.85729(18) 0.02894(18) 0.0533(7) Uani 1 1 d . . . . .
F6 F 0.3588(2) 0.31539(19) 0.0750(2) 0.0610(8) Uani 1 1 d . . . . .
F7 F 0.3642(3) 0.9575(2) -0.06545(17) 0.0655(8) Uani 1 1 d . . . . .
F13 F -0.0293(3) 0.4612(3) 0.36170(17) 0.0744(10) Uani 1 1 d . . . . .
F17 F -0.3031(2) 0.7240(2) 0.0829(2) 0.0692(9) Uani 1 1 d . . . . .
F20 F -0.1893(3) 0.7772(2) -0.00254(16) 0.0614(8) Uani 1 1 d . . . . .
F22 F 0.4918(3) 0.3549(2) 0.1036(2) 0.0652(8) Uani 1 1 d . . . . .
F25 F 0.0035(3) 0.3823(2) 0.2724(2) 0.0776(10) Uani 1 1 d . . . . .
F32 F 0.3918(2) 1.00323(19) 0.03582(19) 0.0561(7) Uani 1 1 d . . . . .
F37 F 0.1278(3) 0.5453(3) 0.46514(16) 0.0717(10) Uani 1 1 d . . . . .
F42 F 0.4764(3) 0.3473(2) -0.01737(19) 0.0662(9) Uani 1 1 d . . . . .
F43 F -0.2502(3) 0.8415(2) 0.0953(2) 0.0772(10) Uani 1 1 d . . . . .
F49 F 0.2531(3) 0.5723(3) 0.52072(15) 0.0809(11) Uani 1 1 d . . . . .
F53 F -0.1604(3) 0.4551(3) 0.2994(2) 0.0980(15) Uani 1 1 d . . . . .
C28 C 0.2529(3) 0.6369(2) 0.23194(19) 0.0230(7) Uani 1 1 d . . . . .
C29 C 0.3674(3) 0.6135(2) 0.2310(2) 0.0252(7) Uani 1 1 d . . . . .
H29 H 0.4068 0.6138 0.1819 0.030 Uiso 1 1 calc R . . . .
C30 C 0.4242(3) 0.5899(3) 0.3015(2) 0.0299(8) Uani 1 1 d . . . . .
C31 C 0.3683(3) 0.5859(3) 0.3768(2) 0.0325(8) Uani 1 1 d . . . . .
H31 H 0.4062 0.5684 0.4240 0.039 Uiso 1 1 calc R . . . .
C32 C 0.2556(3) 0.6085(3) 0.3789(2) 0.0318(8) Uani 1 1 d . . . . .
C33 C 0.1993(3) 0.6353(2) 0.3079(2) 0.0265(7) Uani 1 1 d . . . . .
H33 H 0.1230 0.6528 0.3110 0.032 Uiso 1 1 calc R . . . .
C34 C 0.5457(4) 0.5642(3) 0.2984(2) 0.0418(9) Uani 1 1 d . . . . .
C35 C 0.1915(4) 0.6022(3) 0.4577(2) 0.0424(10) Uani 1 1 d . . . . .
C36 C 0.1780(3) 0.7878(2) 0.11964(18) 0.0232(7) Uani 1 1 d . . . . .
C37 C 0.2701(3) 0.8132(3) 0.0794(2) 0.0271(7) Uani 1 1 d . . . . .
H37 H 0.3310 0.7651 0.0673 0.032 Uiso 1 1 calc R . . . .
C38 C 0.2736(3) 0.9067(3) 0.0573(2) 0.0293(8) Uani 1 1 d . . . . .
C39 C 0.1837(3) 0.9810(3) 0.0722(2) 0.0308(8) Uani 1 1 d . . . . .
H39 H 0.1848 1.0444 0.0561 0.037 Uiso 1 1 calc R . . . .
C40 C 0.0924(3) 0.9575(3) 0.1121(2) 0.0289(7) Uani 1 1 d . . . . .
C41 C 0.0909(3) 0.8626(3) 0.13603(19) 0.0253(7) Uani 1 1 d . . . . .
H41 H 0.0291 0.8491 0.1641 0.030 Uiso 1 1 calc R . . . .
C42 C 0.3735(4) 0.9303(3) 0.0144(3) 0.0393(9) Uani 1 1 d . . . . .
C43 C -0.0053(3) 1.0361(3) 0.1303(3) 0.0389(9) Uani 1 1 d . . . . .
C44 C 0.0649(3) 0.6531(2) 0.16296(19) 0.0236(7) Uani 1 1 d . . . . .
C45 C 0.0495(3) 0.5712(3) 0.2178(2) 0.0266(7) Uani 1 1 d . . . . .
H45 H 0.1077 0.5296 0.2489 0.032 Uiso 1 1 calc R . . . .
C46 C -0.0496(3) 0.5502(3) 0.2273(2) 0.0319(8) Uani 1 1 d . . . . .
C47 C -0.1378(3) 0.6086(3) 0.1818(2) 0.0322(8) Uani 1 1 d . . . . .
H47 H -0.2046 0.5951 0.1887 0.039 Uiso 1 1 calc R . . . .
C48 C -0.1233(3) 0.6879(3) 0.1254(2) 0.0296(8) Uani 1 1 d . . . . .
C49 C -0.0242(3) 0.7097(3) 0.11669(19) 0.0270(7) Uani 1 1 d . . . . .
H49 H -0.0175 0.7639 0.0785 0.032 Uiso 1 1 calc R . . . .
C50 C -0.0602(4) 0.4629(4) 0.2894(3) 0.0480(11) Uani 1 1 d . . . . .
C51 C -0.2166(4) 0.7556(3) 0.0758(3) 0.0433(10) Uani 1 1 d . . . . .
C52 C 0.2459(3) 0.6186(3) 0.07751(19) 0.0240(7) Uani 1 1 d . . . . .
C53 C 0.3101(3) 0.5229(3) 0.0913(2) 0.0262(7) Uani 1 1 d . . . . .
H53 H 0.3254 0.4887 0.1442 0.031 Uiso 1 1 calc R . . . .
C54 C 0.3522(3) 0.4770(3) 0.0283(2) 0.0299(8) Uani 1 1 d . . . . .
C55 C 0.3306(3) 0.5253(3) -0.0509(2) 0.0384(9) Uani 1 1 d . . . . .
H55 H 0.3582 0.4947 -0.0929 0.046 Uiso 1 1 calc R . . . .
C56 C 0.2673(3) 0.6197(3) -0.0663(2) 0.0388(9) Uani 1 1 d . . . . .
C57 C 0.2256(3) 0.6645(3) -0.0034(2) 0.0308(8) Uani 1 1 d . . . . .
H57 H 0.1822 0.7280 -0.0155 0.037 Uiso 1 1 calc R . . . .
C58 C 0.4193(3) 0.3745(3) 0.0468(3) 0.0398(9) Uani 1 1 d . . . . .
C59 C 0.2413(5) 0.6737(4) -0.1508(3) 0.0648(14) Uani 1 1 d . . . . .
B1 B 0.1849(3) 0.6732(3) 0.1488(2) 0.0223(7) Uani 1 1 d . . . . .
F9 F 0.5944(4) 0.4739(4) 0.3336(4) 0.0597(7) Uani 0.639(6) 1 d . . P C 1
F12 F -0.0215(5) 1.0343(5) 0.2053(2) 0.080(2) Uani 0.743(10) 1 d . . P D 1
F15 F 0.5913(5) 0.5774(4) 0.2221(3) 0.0597(7) Uani 0.639(6) 1 d . . P C 1
F24 F 0.3093(6) 0.6372(4) -0.2055(2) 0.091(2) Uani 0.773(9) 1 d . . P E 1
F27 F 0.5816(4) 0.6194(5) 0.3341(4) 0.0597(7) Uani 0.639(6) 1 d . . P C 1
F30 F -0.0002(5) 1.1223(3) 0.0892(5) 0.086(2) Uani 0.743(10) 1 d . . P D 1
F34 F 0.2584(6) 0.7631(4) -0.1648(2) 0.093(2) Uani 0.773(9) 1 d . . P E 1
F40 F -0.0969(3) 1.0300(4) 0.1055(4) 0.0773(19) Uani 0.743(10) 1 d . . P D 1
F48 F 0.1401(5) 0.6949(6) -0.1670(5) 0.100(3) Uani 0.773(9) 1 d . . P E 1
F9A F 0.5881(7) 0.5726(8) 0.3629(6) 0.0597(7) Uani 0.361(6) 1 d . . P C 2
F12A F 0.0228(11) 1.0849(12) 0.1769(12) 0.074(5) Uani 0.257(10) 1 d . . P D 2
F15A F 0.5865(7) 0.4681(6) 0.2995(7) 0.0597(7) Uani 0.361(6) 1 d . . P C 2
F24A F 0.2220(16) 0.6123(11) -0.1929(8) 0.079(5) Uani 0.227(9) 1 d . . P E 2
F27A F 0.5871(8) 0.6097(8) 0.2312(6) 0.0597(7) Uani 0.361(6) 1 d . . P C 2
F30A F -0.0467(14) 1.1014(11) 0.0706(8) 0.064(4) Uani 0.257(10) 1 d . . P D 2
F34A F 0.3159(14) 0.7018(16) -0.1931(10) 0.093(5) Uani 0.227(9) 1 d . . P E 2
F40A F -0.0898(10) 1.0081(9) 0.1695(12) 0.070(5) Uani 0.257(10) 1 d . . P D 2
F48A F 0.1490(14) 0.7397(13) -0.1618(13) 0.076(5) Uani 0.227(9) 1 d . . P E 2
Cl1 Cl 0.0703(4) 0.4340(4) 0.0544(3) 0.229(2) Uani 1 1 d D U . . .
C1S C 0.0363(14) 0.5359(11) -0.0185(10) 0.216(6) Uani 1 1 d D U . . .
H1SA H 0.0408 0.5876 0.0037 0.259 Uiso 1 1 calc R U . . .
H1SB H 0.0919 0.5293 -0.0617 0.259 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N2 2.072(4) . ?
Co1 N3 2.065(3) . ?
Co1 Br1A 2.519(2) . ?
Co1 Br1A 2.405(2) 2_656 ?
Co1 N1B 2.29(3) . ?
Co1 Br1C 2.467(6) 2_656 ?
Co1 Br1C 2.448(6) . ?
Co1 Br1B 2.437(5) . ?
Co1 Br1B 2.475(5) 2_656 ?
Co1 N1A 2.119(11) . ?
N2 C4 1.280(6) . ?
N2 C7 1.334(15) . ?
N2 C7A 1.528(14) . ?
N3 C5 1.277(5) . ?
N3 C21 1.441(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.503(6) . ?
C2 C3 1.532(7) . ?
C2 N1B 1.32(3) . ?
C2 N1A 1.257(12) . ?
C2A H2AA 0.9600 . ?
C2A H2AB 0.9600 . ?
C2A H2AC 0.9600 . ?
C2A C4 1.494(8) . ?
C3 H3 0.9800 . ?
C3 C4 1.528(8) . ?
C3 C5 1.518(6) . ?
C5 C6 1.490(5) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C21 C22 1.376(6) . ?
C21 C26 1.387(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.399(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.371(9) . ?
C24 H24 0.9300 . ?
C24 C25 1.352(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.395(7) . ?
C26 C27 1.562(9) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
Br1A Co1 2.405(2) 2_656 ?
N1B C14 1.45(2) . ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C8 H8 0.9300 . ?
C8 C9 1.3900 . ?
C9 H9 0.9300 . ?
C9 C10 1.3900 . ?
C10 H10 0.9300 . ?
C10 C11 1.3900 . ?
C11 H11 0.9300 . ?
C11 C12 1.3900 . ?
C12 C13 1.563(11) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C18 H18 0.9300 . ?
C18 C19 1.3900 . ?
C18 C17 1.3900 . ?
C19 C14 1.3900 . ?
C19 C20 1.493(14) . ?
C14 C15 1.3900 . ?
C15 H15 0.9300 . ?
C15 C16 1.3900 . ?
C16 H16 0.9300 . ?
C16 C17 1.3900 . ?
C17 H17 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
Br1C Co1 2.467(6) 2_656 ?
Br1C Br1B 2.100(14) 2_656 ?
Br1B Co1 2.475(5) 2_656 ?
Br1B Br1C 2.100(14) 2_656 ?
N1A C14A 1.445(10) . ?
C7A C8A 1.3900 . ?
C7A C12A 1.3900 . ?
C8A H8A 0.9300 . ?
C8A C9A 1.3900 . ?
C9A H9A 0.9300 . ?
C9A C10A 1.3900 . ?
C10A H10A 0.9300 . ?
C10A C11A 1.3900 . ?
C11A H11A 0.9300 . ?
C11A C12A 1.3900 . ?
C12A C13A 1.570(11) . ?
C13A H13D 0.9600 . ?
C13A H13E 0.9600 . ?
C13A H13F 0.9600 . ?
C14A C15A 1.3900 . ?
C14A C19A 1.3900 . ?
C15A H15A 0.9300 . ?
C15A C16A 1.3900 . ?
C16A H16A 0.9300 . ?
C16A C17A 1.3900 . ?
C17A H17A 0.9300 . ?
C17A C18A 1.3900 . ?
C18A H18A 0.9300 . ?
C18A C19A 1.3900 . ?
C19A C20A 1.571(8) . ?
C20A H20D 0.9600 . ?
C20A H20E 0.9600 . ?
C20A H20F 0.9600 . ?
F2 C35 1.340(6) . ?
F3 C42 1.331(5) . ?
F6 C58 1.326(5) . ?
F7 C42 1.333(5) . ?
F13 C50 1.336(6) . ?
F17 C51 1.321(5) . ?
F20 C51 1.331(5) . ?
F22 C58 1.338(5) . ?
F25 C50 1.318(6) . ?
F32 C42 1.337(5) . ?
F37 C35 1.333(5) . ?
F42 C58 1.330(5) . ?
F43 C51 1.348(6) . ?
F49 C35 1.313(5) . ?
F53 C50 1.315(5) . ?
C28 C29 1.400(5) . ?
C28 C33 1.398(5) . ?
C28 B1 1.638(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.392(5) . ?
C30 C31 1.398(5) . ?
C30 C34 1.483(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.377(6) . ?
C32 C33 1.392(5) . ?
C32 C35 1.495(5) . ?
C33 H33 0.9300 . ?
C34 F9 1.323(6) . ?
C34 F15 1.363(7) . ?
C34 F27 1.357(6) . ?
C34 F9A 1.336(8) . ?
C34 F15A 1.376(9) . ?
C34 F27A 1.329(10) . ?
C36 C37 1.408(5) . ?
C36 C41 1.380(5) . ?
C36 B1 1.650(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.379(5) . ?
C38 C39 1.387(6) . ?
C38 C42 1.498(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.385(5) . ?
C40 C41 1.391(5) . ?
C40 C43 1.499(6) . ?
C41 H41 0.9300 . ?
C43 F12 1.272(6) . ?
C43 F30 1.331(6) . ?
C43 F40 1.332(6) . ?
C43 F12A 1.356(11) . ?
C43 F30A 1.260(11) . ?
C43 F40A 1.334(11) . ?
C44 C45 1.404(5) . ?
C44 C49 1.386(5) . ?
C44 B1 1.640(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.386(5) . ?
C46 C47 1.378(5) . ?
C46 C50 1.502(5) . ?
C47 H47 0.9300 . ?
C47 C48 1.383(5) . ?
C48 C49 1.393(5) . ?
C48 C51 1.494(5) . ?
C49 H49 0.9300 . ?
C52 C53 1.396(5) . ?
C52 C57 1.397(5) . ?
C52 B1 1.634(5) . ?
C53 H53 0.9300 . ?
C53 C54 1.397(5) . ?
C54 C55 1.381(6) . ?
C54 C58 1.490(6) . ?
C55 H55 0.9300 . ?
C55 C56 1.377(6) . ?
C56 C57 1.384(5) . ?
C56 C59 1.488(6) . ?
C57 H57 0.9300 . ?
C59 F24 1.310(7) . ?
C59 F34 1.392(8) . ?
C59 F48 1.283(8) . ?
C59 F24A 1.399(13) . ?
C59 F34A 1.249(14) . ?
C59 F48A 1.285(15) . ?
Cl1 C1S 1.687(14) . ?
Cl1 C1S 1.456(16) 2_565 ?
C1S Cl1 1.456(16) 2_565 ?
C1S H1SA 0.9700 . ?
C1S H1SB 0.9700 . ?

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
N2 Co1 Br1A 92.38(13) . . ?
N2 Co1 Br1A 150.18(14) . 2_656 ?
N2 Co1 N1B 92.8(6) . . ?
N2 Co1 Br1C 86.11(18) . 2_656 ?
N2 Co1 Br1C 164.4(2) . . ?
N2 Co1 Br1B 99.1(4) . . ?
N2 Co1 Br1B 136.9(4) . 2_656 ?
N2 Co1 N1A 82.5(3) . . ?
N3 Co1 N2 88.72(14) . . ?
N3 Co1 Br1A 120.20(14) . 2_656 ?
N3 Co1 Br1A 104.32(13) . . ?
N3 Co1 N1B 80.5(6) . . ?
N3 Co1 Br1C 87.74(18) . . ?
N3 Co1 Br1C 141.4(2) . 2_656 ?
N3 Co1 Br1B 92.8(3) . . ?
N3 Co1 Br1B 133.9(4) . 2_656 ?
N3 Co1 N1A 87.1(3) . . ?
Br1A Co1 Br1A 87.48(6) 2_656 . ?
N1B Co1 Br1A 85.6(6) . 2_656 ?
N1B Co1 Br1A 173.0(6) . . ?
Br1C Co1 Br1C 87.2(2) . 2_656 ?
Br1C Co1 Br1B 65.1(3) 2_656 2_656 ?
Br1C Co1 Br1B 50.5(4) . 2_656 ?
Br1B Co1 Br1C 50.7(4) . 2_656 ?
Br1B Co1 Br1C 66.0(4) . . ?
Br1B Co1 Br1B 87.16(17) . 2_656 ?
N1A Co1 Br1C 112.5(4) . . ?
N1A Co1 Br1C 129.8(3) . 2_656 ?
N1A Co1 Br1B 91.8(3) . 2_656 ?
N1A Co1 Br1B 178.4(5) . . ?
C4 N2 Co1 118.2(4) . . ?
C4 N2 C7 123.1(8) . . ?
C4 N2 C7A 117.3(8) . . ?
C7 N2 Co1 118.6(8) . . ?
C7A N2 Co1 123.7(8) . . ?
C5 N3 Co1 119.2(3) . . ?
C5 N3 C21 120.6(3) . . ?
C21 N3 Co1 120.2(2) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 C3 116.2(4) . . ?
N1B C2 C1 119.8(12) . . ?
N1B C2 C3 121.9(12) . . ?
N1A C2 C1 128.1(6) . . ?
N1A C2 C3 115.2(6) . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
C4 C2A H2AA 109.5 . . ?
C4 C2A H2AB 109.5 . . ?
C4 C2A H2AC 109.5 . . ?
C2 C3 H3 108.0 . . ?
C4 C3 C2 109.9(4) . . ?
C4 C3 H3 108.0 . . ?
C5 C3 C2 110.8(4) . . ?
C5 C3 H3 108.0 . . ?
C5 C3 C4 112.0(4) . . ?
N2 C4 C2A 126.0(6) . . ?
N2 C4 C3 117.7(5) . . ?
C2A C4 C3 116.3(5) . . ?
N3 C5 C3 117.0(3) . . ?
N3 C5 C6 126.2(4) . . ?
C6 C5 C3 116.7(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C22 C21 N3 118.9(4) . . ?
C22 C21 C26 122.3(4) . . ?
C26 C21 N3 118.7(4) . . ?
C21 C22 H22 120.7 . . ?
C21 C22 C23 118.5(5) . . ?
C23 C22 H22 120.7 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.8(5) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.7(5) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 119.1 . . ?
C24 C25 C26 121.8(6) . . ?
C26 C25 H25 119.1 . . ?
C21 C26 C25 116.9(5) . . ?
C21 C26 C27 121.0(5) . . ?
C25 C26 C27 122.0(6) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Co1 Br1A Co1 92.52(6) 2_656 . ?
C2 N1B Co1 106.5(13) . . ?
C2 N1B C14 129(2) . . ?
C14 N1B Co1 121.8(18) . . ?
N2 C7 C8 124.0(10) . . ?
N2 C7 C12 115.9(10) . . ?
C8 C7 C12 120.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C7 C12 C13 128.3(15) . . ?
C11 C12 C7 120.0 . . ?
C11 C12 C13 111.0(16) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C18 H18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C14 120.0 . . ?
C18 C19 C20 114.0(12) . . ?
C14 C19 C20 115.0(13) . . ?
C19 C14 N1B 116.9(12) . . ?
C15 C14 N1B 122.7(13) . . ?
C15 C14 C19 120.0 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Co1 Br1C Co1 92.8(2) . 2_656 ?
Br1B Br1C Co1 63.9(3) 2_656 2_656 ?
Br1B Br1C Co1 65.4(3) 2_656 . ?
Co1 Br1B Co1 92.84(17) . 2_656 ?
Br1C Br1B Co1 65.4(3) 2_656 . ?
Br1C Br1B Co1 64.1(2) 2_656 2_656 ?
C2 N1A Co1 119.8(6) . . ?
C2 N1A C14A 117.6(9) . . ?
C14A N1A Co1 121.5(7) . . ?
C8A C7A N2 115.3(8) . . ?
C8A C7A C12A 120.0 . . ?
C12A C7A N2 124.0(8) . . ?
C7A C8A H8A 120.0 . . ?
C9A C8A C7A 120.0 . . ?
C9A C8A H8A 120.0 . . ?
C8A C9A H9A 120.0 . . ?
C8A C9A C10A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C11A C10A C9A 120.0 . . ?
C11A C10A H10A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
C10A C11A C12A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C7A C12A C13A 120.3(15) . . ?
C11A C12A C7A 120.0 . . ?
C11A C12A C13A 119.6(15) . . ?
C12A C13A H13D 109.5 . . ?
C12A C13A H13E 109.5 . . ?
C12A C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C15A C14A N1A 120.4(4) . . ?
C15A C14A C19A 120.0 . . ?
C19A C14A N1A 119.5(4) . . ?
C14A C15A H15A 120.0 . . ?
C14A C15A C16A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C15A C16A C17A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C16A C17A C18A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C19A C18A C17A 120.0 . . ?
C19A C18A H18A 120.0 . . ?
C14A C19A C20A 119.3(4) . . ?
C18A C19A C14A 120.0 . . ?
C18A C19A C20A 120.5(3) . . ?
C19A C20A H20D 109.5 . . ?
C19A C20A H20E 109.5 . . ?
C19A C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C29 C28 B1 122.1(3) . . ?
C33 C28 C29 115.8(3) . . ?
C33 C28 B1 121.8(3) . . ?
C28 C29 H29 119.0 . . ?
C30 C29 C28 121.9(3) . . ?
C30 C29 H29 119.0 . . ?
C29 C30 C31 120.8(3) . . ?
C29 C30 C34 120.4(3) . . ?
C31 C30 C34 118.7(3) . . ?
C30 C31 H31 120.9 . . ?
C32 C31 C30 118.2(3) . . ?
C32 C31 H31 120.9 . . ?
C31 C32 C33 120.6(3) . . ?
C31 C32 C35 120.7(3) . . ?
C33 C32 C35 118.7(4) . . ?
C28 C33 H33 118.7 . . ?
C32 C33 C28 122.7(3) . . ?
C32 C33 H33 118.7 . . ?
F9 C34 C30 114.0(4) . . ?
F9 C34 F15 105.3(5) . . ?
F9 C34 F27 106.8(4) . . ?
F15 C34 C30 113.9(4) . . ?
F27 C34 C30 111.8(4) . . ?
F27 C34 F15 104.3(4) . . ?
F9A C34 C30 114.5(5) . . ?
F9A C34 F15A 103.9(6) . . ?
F15A C34 C30 107.9(5) . . ?
F27A C34 C30 113.6(5) . . ?
F27A C34 F9A 110.0(6) . . ?
F27A C34 F15A 106.2(7) . . ?
F2 C35 C32 112.4(3) . . ?
F37 C35 F2 104.5(4) . . ?
F37 C35 C32 111.7(3) . . ?
F49 C35 F2 105.6(4) . . ?
F49 C35 F37 108.6(4) . . ?
F49 C35 C32 113.5(4) . . ?
C37 C36 B1 118.8(3) . . ?
C41 C36 C37 115.7(3) . . ?
C41 C36 B1 125.4(3) . . ?
C36 C37 H37 118.8 . . ?
C38 C37 C36 122.5(3) . . ?
C38 C37 H37 118.8 . . ?
C37 C38 C39 120.7(3) . . ?
C37 C38 C42 120.6(4) . . ?
C39 C38 C42 118.7(3) . . ?
C38 C39 H39 121.2 . . ?
C40 C39 C38 117.7(3) . . ?
C40 C39 H39 121.2 . . ?
C39 C40 C41 121.1(4) . . ?
C39 C40 C43 118.9(3) . . ?
C41 C40 C43 120.0(3) . . ?
C36 C41 C40 122.3(3) . . ?
C36 C41 H41 118.9 . . ?
C40 C41 H41 118.9 . . ?
F3 C42 F7 107.0(4) . . ?
F3 C42 F32 106.4(3) . . ?
F3 C42 C38 113.1(3) . . ?
F7 C42 F32 105.5(3) . . ?
F7 C42 C38 112.3(3) . . ?
F32 C42 C38 112.1(4) . . ?
F12 C43 C40 113.4(4) . . ?
F12 C43 F30 110.2(5) . . ?
F12 C43 F40 106.3(5) . . ?
F30 C43 C40 112.1(4) . . ?
F30 C43 F40 103.3(5) . . ?
F40 C43 C40 111.0(4) . . ?
F12A C43 C40 110.5(6) . . ?
F30A C43 C40 116.1(8) . . ?
F30A C43 F12A 102.8(11) . . ?
F30A C43 F40A 104.7(11) . . ?
F40A C43 C40 115.6(6) . . ?
F40A C43 F12A 105.9(11) . . ?
C45 C44 B1 121.4(3) . . ?
C49 C44 C45 115.5(3) . . ?
C49 C44 B1 122.8(3) . . ?
C44 C45 H45 118.9 . . ?
C46 C45 C44 122.3(3) . . ?
C46 C45 H45 118.9 . . ?
C45 C46 C50 118.8(3) . . ?
C47 C46 C45 121.1(3) . . ?
C47 C46 C50 120.0(3) . . ?
C46 C47 H47 121.2 . . ?
C46 C47 C48 117.6(3) . . ?
C48 C47 H47 121.2 . . ?
C47 C48 C49 121.2(3) . . ?
C47 C48 C51 120.3(3) . . ?
C49 C48 C51 118.5(3) . . ?
C44 C49 C48 122.2(3) . . ?
C44 C49 H49 118.9 . . ?
C48 C49 H49 118.9 . . ?
F13 C50 C46 111.8(4) . . ?
F25 C50 F13 104.4(4) . . ?
F25 C50 C46 112.9(4) . . ?
F53 C50 F13 107.0(4) . . ?
F53 C50 F25 106.3(4) . . ?
F53 C50 C46 113.8(4) . . ?
F17 C51 F20 107.4(3) . . ?
F17 C51 F43 107.4(4) . . ?
F17 C51 C48 113.5(4) . . ?
F20 C51 F43 103.3(4) . . ?
F20 C51 C48 113.0(4) . . ?
F43 C51 C48 111.5(3) . . ?
C53 C52 C57 115.4(3) . . ?
C53 C52 B1 124.2(3) . . ?
C57 C52 B1 120.0(3) . . ?
C52 C53 H53 119.0 . . ?
C52 C53 C54 122.0(3) . . ?
C54 C53 H53 119.0 . . ?
C53 C54 C58 119.6(3) . . ?
C55 C54 C53 120.6(4) . . ?
C55 C54 C58 119.8(3) . . ?
C54 C55 H55 120.7 . . ?
C56 C55 C54 118.6(3) . . ?
C56 C55 H55 120.7 . . ?
C55 C56 C57 120.3(4) . . ?
C55 C56 C59 120.1(4) . . ?
C57 C56 C59 119.6(4) . . ?
C52 C57 H57 118.5 . . ?
C56 C57 C52 123.0(4) . . ?
C56 C57 H57 118.5 . . ?
F6 C58 F22 105.2(4) . . ?
F6 C58 F42 106.5(4) . . ?
F6 C58 C54 112.6(3) . . ?
F22 C58 C54 112.6(3) . . ?
F42 C58 F22 106.6(4) . . ?
F42 C58 C54 112.8(4) . . ?
F24 C59 C56 114.1(5) . . ?
F24 C59 F34 100.6(6) . . ?
F34 C59 C56 110.2(4) . . ?
F48 C59 C56 114.2(6) . . ?
F48 C59 F24 113.3(6) . . ?
F48 C59 F34 102.8(6) . . ?
F24A C59 C56 108.6(7) . . ?
F34A C59 C56 116.8(9) . . ?
F34A C59 F24A 102.7(10) . . ?
F34A C59 F48A 110.4(11) . . ?
F48A C59 C56 117.2(10) . . ?
F48A C59 F24A 98.4(9) . . ?
C28 B1 C36 103.3(3) . . ?
C28 B1 C44 112.3(3) . . ?
C44 B1 C36 114.0(3) . . ?
C52 B1 C28 114.0(3) . . ?
C52 B1 C36 109.6(3) . . ?
C52 B1 C44 104.0(3) . . ?
C1S Cl1 C1S 61.0(9) 2_565 . ?
Cl1 C1S Cl1 119.0(9) 2_565 . ?
Cl1 C1S H1SA 107.6 2_565 . ?
Cl1 C1S H1SA 107.6 . . ?
Cl1 C1S H1SB 107.6 2_565 . ?
Cl1 C1S H1SB 107.6 . . ?
H1SA C1S H1SB 107.0 . . ?

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
Co1 N2 C4 C2A -179.1(5) . . . . ?
Co1 N2 C4 C3 1.9(6) . . . . ?
Co1 N2 C7 C8 -76.4(13) . . . . ?
Co1 N2 C7 C12 107.9(10) . . . . ?
Co1 N2 C7A C8A -87.3(10) . . . . ?
Co1 N2 C7A C12A 83.5(14) . . . . ?
Co1 N3 C5 C3 -2.1(6) . . . . ?
Co1 N3 C5 C6 179.9(4) . . . . ?
Co1 N3 C21 C22 -89.4(4) . . . . ?
Co1 N3 C21 C26 87.1(4) . . . . ?
Co1 N1B C14 C19 92.8(18) . . . . ?
Co1 N1B C14 C15 -80.3(18) . . . . ?
Co1 N1A C14A C15A -95.2(6) . . . . ?
Co1 N1A C14A C19A 81.4(7) . . . . ?
N2 C7 C8 C9 -175.5(15) . . . . ?
N2 C7 C12 C11 175.9(14) . . . . ?
N2 C7 C12 C13 -15(2) . . . . ?
N2 C7A C8A C9A 171.1(15) . . . . ?
N2 C7A C12A C11A -170.3(16) . . . . ?
N2 C7A C12A C13A 5(2) . . . . ?
N3 C21 C22 C23 176.6(4) . . . . ?
N3 C21 C26 C25 -177.6(4) . . . . ?
N3 C21 C26 C27 3.5(7) . . . . ?
C1 C2 C3 C4 116.5(5) . . . . ?
C1 C2 C3 C5 -119.3(5) . . . . ?
C1 C2 N1B Co1 -173.3(6) . . . . ?
C1 C2 N1B C14 -13(3) . . . . ?
C1 C2 N1A Co1 178.9(6) . . . . ?
C1 C2 N1A C14A 10.9(12) . . . . ?
C2 C3 C4 N2 62.1(5) . . . . ?
C2 C3 C4 C2A -117.0(5) . . . . ?
C2 C3 C5 N3 -61.6(6) . . . . ?
C2 C3 C5 C6 116.5(5) . . . . ?
C2 N1B C14 C19 -65(3) . . . . ?
C2 N1B C14 C15 122(2) . . . . ?
C2 N1A C14A C15A 72.6(10) . . . . ?
C2 N1A C14A C19A -110.8(8) . . . . ?
C3 C2 N1B Co1 24.2(16) . . . . ?
C3 C2 N1B C14 -175.3(15) . . . . ?
C3 C2 N1A Co1 -9.6(10) . . . . ?
C3 C2 N1A C14A -177.6(6) . . . . ?
C4 N2 C7 C8 99.4(11) . . . . ?
C4 N2 C7 C12 -76.2(11) . . . . ?
C4 N2 C7A C8A 102.4(8) . . . . ?
C4 N2 C7A C12A -86.9(12) . . . . ?
C4 C3 C5 N3 61.5(6) . . . . ?
C4 C3 C5 C6 -120.4(5) . . . . ?
C5 N3 C21 C22 89.2(5) . . . . ?
C5 N3 C21 C26 -94.3(5) . . . . ?
C5 C3 C4 N2 -61.5(5) . . . . ?
C5 C3 C4 C2A 119.4(5) . . . . ?
C21 N3 C5 C3 179.2(4) . . . . ?
C21 N3 C5 C6 1.2(8) . . . . ?
C21 C22 C23 C24 1.2(7) . . . . ?
C22 C21 C26 C25 -1.3(7) . . . . ?
C22 C21 C26 C27 179.9(6) . . . . ?
C22 C23 C24 C25 -1.5(8) . . . . ?
C23 C24 C25 C26 0.4(8) . . . . ?
C24 C25 C26 C21 1.0(8) . . . . ?
C24 C25 C26 C27 179.9(6) . . . . ?
C26 C21 C22 C23 0.2(7) . . . . ?
N1B C2 C3 C4 -80.4(13) . . . . ?
N1B C2 C3 C5 43.8(13) . . . . ?
N1B C14 C15 C16 172.8(19) . . . . ?
C7 N2 C4 C2A 5.1(13) . . . . ?
C7 N2 C4 C3 -173.9(11) . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C8 C7 C12 C11 0.0 . . . . ?
C8 C7 C12 C13 170(2) . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 C7 0.0 . . . . ?
C10 C11 C12 C13 -171.3(19) . . . . ?
C12 C7 C8 C9 0.0 . . . . ?
C18 C19 C14 N1B -173.2(18) . . . . ?
C18 C19 C14 C15 0.0 . . . . ?
C19 C18 C17 C16 0.0 . . . . ?
C19 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C17 C18 C19 C14 0.0 . . . . ?
C17 C18 C19 C20 -142.3(18) . . . . ?
C20 C19 C14 N1B -31(2) . . . . ?
C20 C19 C14 C15 142.0(17) . . . . ?
N1A C2 C3 C4 -56.1(7) . . . . ?
N1A C2 C3 C5 68.1(8) . . . . ?
N1A C14A C15A C16A 176.6(7) . . . . ?
N1A C14A C19A C18A -176.6(7) . . . . ?
N1A C14A C19A C20A -2.3(8) . . . . ?
C7A N2 C4 C2A -8.2(10) . . . . ?
C7A N2 C4 C3 172.8(8) . . . . ?
C7A C8A C9A C10A 0.0 . . . . ?
C8A C7A C12A C11A 0.0 . . . . ?
C8A C7A C12A C13A 176(2) . . . . ?
C8A C9A C10A C11A 0.0 . . . . ?
C9A C10A C11A C12A 0.0 . . . . ?
C10A C11A C12A C7A 0.0 . . . . ?
C10A C11A C12A C13A -176(2) . . . . ?
C12A C7A C8A C9A 0.0 . . . . ?
C14A C15A C16A C17A 0.0 . . . . ?
C15A C14A C19A C18A 0.0 . . . . ?
C15A C14A C19A C20A 174.3(6) . . . . ?
C15A C16A C17A C18A 0.0 . . . . ?
C16A C17A C18A C19A 0.0 . . . . ?
C17A C18A C19A C14A 0.0 . . . . ?
C17A C18A C19A C20A -174.3(6) . . . . ?
C19A C14A C15A C16A 0.0 . . . . ?
C28 C29 C30 C31 1.9(5) . . . . ?
C28 C29 C30 C34 179.1(3) . . . . ?
C29 C28 C33 C32 -2.6(5) . . . . ?
C29 C28 B1 C36 -80.7(4) . . . . ?
C29 C28 B1 C44 156.0(3) . . . . ?
C29 C28 B1 C52 38.1(4) . . . . ?
C29 C30 C31 C32 -1.7(5) . . . . ?
C29 C30 C34 F9 -113.4(5) . . . . ?
C29 C30 C34 F15 7.4(6) . . . . ?
C29 C30 C34 F27 125.3(5) . . . . ?
C29 C30 C34 F9A 159.9(6) . . . . ?
C29 C30 C34 F15A -85.0(6) . . . . ?
C29 C30 C34 F27A 32.4(7) . . . . ?
C30 C31 C32 C33 -0.5(5) . . . . ?
C30 C31 C32 C35 177.8(4) . . . . ?
C31 C30 C34 F9 63.8(5) . . . . ?
C31 C30 C34 F15 -175.3(4) . . . . ?
C31 C30 C34 F27 -57.4(5) . . . . ?
C31 C30 C34 F9A -22.8(7) . . . . ?
C31 C30 C34 F15A 92.3(6) . . . . ?
C31 C30 C34 F27A -150.3(6) . . . . ?
C31 C32 C33 C28 2.8(6) . . . . ?
C31 C32 C35 F2 118.6(4) . . . . ?
C31 C32 C35 F37 -124.3(4) . . . . ?
C31 C32 C35 F49 -1.2(6) . . . . ?
C33 C28 C29 C30 0.2(5) . . . . ?
C33 C28 B1 C36 93.6(3) . . . . ?
C33 C28 B1 C44 -29.6(4) . . . . ?
C33 C28 B1 C52 -147.6(3) . . . . ?
C33 C32 C35 F2 -63.0(5) . . . . ?
C33 C32 C35 F37 54.1(5) . . . . ?
C33 C32 C35 F49 177.2(4) . . . . ?
C34 C30 C31 C32 -179.0(3) . . . . ?
C35 C32 C33 C28 -175.6(3) . . . . ?
C36 C37 C38 C39 -1.6(5) . . . . ?
C36 C37 C38 C42 -179.9(3) . . . . ?
C37 C36 C41 C40 2.0(5) . . . . ?
C37 C36 B1 C28 79.6(3) . . . . ?
C37 C36 B1 C44 -158.2(3) . . . . ?
C37 C36 B1 C52 -42.2(4) . . . . ?
C37 C38 C39 C40 1.8(5) . . . . ?
C37 C38 C42 F3 -25.0(5) . . . . ?
C37 C38 C42 F7 96.3(4) . . . . ?
C37 C38 C42 F32 -145.2(4) . . . . ?
C38 C39 C40 C41 -0.1(5) . . . . ?
C38 C39 C40 C43 179.0(3) . . . . ?
C39 C38 C42 F3 156.7(4) . . . . ?
C39 C38 C42 F7 -82.0(5) . . . . ?
C39 C38 C42 F32 36.5(5) . . . . ?
C39 C40 C41 C36 -1.9(5) . . . . ?
C39 C40 C43 F12 -111.3(6) . . . . ?
C39 C40 C43 F30 14.2(7) . . . . ?
C39 C40 C43 F40 129.1(5) . . . . ?
C39 C40 C43 F12A -59.1(12) . . . . ?
C39 C40 C43 F30A 57.4(12) . . . . ?
C39 C40 C43 F40A -179.3(11) . . . . ?
C41 C36 C37 C38 -0.3(5) . . . . ?
C41 C36 B1 C28 -95.8(4) . . . . ?
C41 C36 B1 C44 26.4(4) . . . . ?
C41 C36 B1 C52 142.4(3) . . . . ?
C41 C40 C43 F12 67.8(6) . . . . ?
C41 C40 C43 F30 -166.7(6) . . . . ?
C41 C40 C43 F40 -51.8(6) . . . . ?
C41 C40 C43 F12A 120.0(11) . . . . ?
C41 C40 C43 F30A -123.4(11) . . . . ?
C41 C40 C43 F40A -0.2(12) . . . . ?
C42 C38 C39 C40 -179.9(3) . . . . ?
C43 C40 C41 C36 179.0(3) . . . . ?
C44 C45 C46 C47 1.2(6) . . . . ?
C44 C45 C46 C50 -177.9(4) . . . . ?
C45 C44 C49 C48 1.5(5) . . . . ?
C45 C44 B1 C28 -35.3(4) . . . . ?
C45 C44 B1 C36 -152.3(3) . . . . ?
C45 C44 B1 C52 88.4(4) . . . . ?
C45 C46 C47 C48 1.0(6) . . . . ?
C45 C46 C50 F13 51.9(6) . . . . ?
C45 C46 C50 F25 -65.5(5) . . . . ?
C45 C46 C50 F53 173.2(4) . . . . ?
C46 C47 C48 C49 -1.9(6) . . . . ?
C46 C47 C48 C51 -178.3(4) . . . . ?
C47 C46 C50 F13 -127.2(4) . . . . ?
C47 C46 C50 F25 115.5(5) . . . . ?
C47 C46 C50 F53 -5.9(7) . . . . ?
C47 C48 C49 C44 0.6(6) . . . . ?
C47 C48 C51 F17 -9.6(6) . . . . ?
C47 C48 C51 F20 -132.2(4) . . . . ?
C47 C48 C51 F43 111.9(4) . . . . ?
C49 C44 C45 C46 -2.4(5) . . . . ?
C49 C44 B1 C28 151.3(3) . . . . ?
C49 C44 B1 C36 34.2(4) . . . . ?
C49 C44 B1 C52 -85.0(4) . . . . ?
C49 C48 C51 F17 173.9(4) . . . . ?
C49 C48 C51 F20 51.3(5) . . . . ?
C49 C48 C51 F43 -64.6(5) . . . . ?
C50 C46 C47 C48 -179.9(4) . . . . ?
C51 C48 C49 C44 177.0(4) . . . . ?
C52 C53 C54 C55 -0.5(5) . . . . ?
C52 C53 C54 C58 -179.3(3) . . . . ?
C53 C52 C57 C56 -1.0(5) . . . . ?
C53 C52 B1 C28 33.4(4) . . . . ?
C53 C52 B1 C36 148.6(3) . . . . ?
C53 C52 B1 C44 -89.2(4) . . . . ?
C53 C54 C55 C56 0.4(6) . . . . ?
C53 C54 C58 F6 75.6(5) . . . . ?
C53 C54 C58 F22 -43.2(5) . . . . ?
C53 C54 C58 F42 -163.9(3) . . . . ?
C54 C55 C56 C57 -0.6(6) . . . . ?
C54 C55 C56 C59 -179.3(4) . . . . ?
C55 C54 C58 F6 -103.3(4) . . . . ?
C55 C54 C58 F22 137.9(4) . . . . ?
C55 C54 C58 F42 17.2(5) . . . . ?
C55 C56 C57 C52 1.0(6) . . . . ?
C55 C56 C59 F24 -21.3(8) . . . . ?
C55 C56 C59 F34 -133.5(5) . . . . ?
C55 C56 C59 F48 111.4(7) . . . . ?
C55 C56 C59 F24A 38.6(10) . . . . ?
C55 C56 C59 F34A -76.8(13) . . . . ?
C55 C56 C59 F48A 148.9(11) . . . . ?
C57 C52 C53 C54 0.8(5) . . . . ?
C57 C52 B1 C28 -153.6(3) . . . . ?
C57 C52 B1 C36 -38.4(4) . . . . ?
C57 C52 B1 C44 83.8(4) . . . . ?
C57 C56 C59 F24 160.0(6) . . . . ?
C57 C56 C59 F34 47.8(7) . . . . ?
C57 C56 C59 F48 -67.3(8) . . . . ?
C57 C56 C59 F24A -140.1(9) . . . . ?
C57 C56 C59 F34A 104.5(13) . . . . ?
C57 C56 C59 F48A -29.8(13) . . . . ?
C58 C54 C55 C56 179.3(4) . . . . ?
C59 C56 C57 C52 179.7(4) . . . . ?
B1 C28 C29 C30 174.9(3) . . . . ?
B1 C28 C33 C32 -177.2(3) . . . . ?
B1 C36 C37 C38 -176.1(3) . . . . ?
B1 C36 C41 C40 177.5(3) . . . . ?
B1 C44 C45 C46 -176.3(3) . . . . ?
B1 C44 C49 C48 175.3(3) . . . . ?
B1 C52 C53 C54 174.0(3) . . . . ?
B1 C52 C57 C56 -174.6(3) . . . . ?
C1S Cl1 C1S Cl1 0.002(3) 2_565 . . 2_565 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_xrepw504
_database_code_depnum_ccdc_archive 'CCDC 1055593'
_audit_update_record             
;
2015-03-22 deposited with the CCDC.
2015-05-15 downloaded from the CCDC.
;
_audit_creation_date             2014-11-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C70 H90 Br2 Co2 N6 O2, 2(C32 H12 B F24)'
_chemical_formula_sum            'C134 H114 B2 Br2 Co2 F48 N6 O2'
_chemical_formula_weight         3051.61
_chemical_melting_point          ?
_chemical_oxdiff_formula         Co2Br2BF16C100
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'
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'

_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                   12.5422(8)
_cell_length_b                   16.3657(10)
_cell_length_c                   17.6818(10)
_cell_angle_alpha                73.037(5)
_cell_angle_beta                 87.555(5)
_cell_angle_gamma                76.085(6)
_cell_volume                     3368.2(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    15359
_cell_measurement_temperature    100
_cell_measurement_theta_max      74.1970
_cell_measurement_theta_min      2.7050
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.686
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1542
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            41455
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.247
_diffrn_reflns_theta_min         2.614
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   83.21  228.71   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   73.8669   54.2081 97

#__ type_ start__ end____ width___ exp.time_
  2 omega   81.71  267.71   1.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   73.8669 -110.7906 124

#__ type_ start__ end____ width___ exp.time_
  3 omega  103.08  251.58   1.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       95.0000   73.8669  104.2087 99

#__ type_ start__ end____ width___ exp.time_
  4 phi   -205.79  149.56   1.4994   30.0000
omega____ theta____ kappa____ phi______ frames
  88.3594  110.5000   73.8669     -     237

#__ type_ start__ end____ width___ exp.time_
  5 phi     95.81  328.21   1.4994    8.0000
omega____ theta____ kappa____ phi______ frames
 -41.2603  -50.0000   73.8669     -     155

#__ type_ start__ end____ width___ exp.time_
  6 omega  107.48  257.48   1.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      105.0000   73.8669  -40.7906 100

#__ type_ start__ end____ width___ exp.time_
  7 phi    -25.79  229.10   1.4994   30.0000
omega____ theta____ kappa____ phi______ frames
 139.2097  113.0000   73.8669     -     170

#__ type_ start__ end____ width___ exp.time_
  8 omega  -63.58   63.92   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.0000   73.8669  -10.7906 85

#__ type_ start__ end____ width___ exp.time_
  9 omega   85.53  228.03   1.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   73.8669 -140.7912 95

#__ type_ start__ end____ width___ exp.time_
 10 omega  -68.69   34.81   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -75.0000   73.8669  179.2094 69

#__ type_ start__ end____ width___ exp.time_
 11 omega  154.12  235.12   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       80.0000   73.8669 -145.7912 54

#__ type_ start__ end____ width___ exp.time_
 12 omega  -96.01    7.49   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -80.0000   73.8669  -35.7919 69

#__ type_ start__ end____ width___ exp.time_
 13 phi    -25.79  332.56   1.4994   30.0000
omega____ theta____ kappa____ phi______ frames
 159.1594  110.0000   73.8669     -     239

#__ type_ start__ end____ width___ exp.time_
 14 phi    -17.71  157.72   1.4994    8.0000
omega____ theta____ kappa____ phi______ frames
  79.8397   65.0000   73.8669     -     117

#__ type_ start__ end____ width___ exp.time_
 15 omega  172.71  262.71   1.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   73.8669  109.2094 60

#__ type_ start__ end____ width___ exp.time_
 16 omega  165.21  262.71   1.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   73.8669   24.2094 65

#__ type_ start__ end____ width___ exp.time_
 17 omega  157.09  266.59   1.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   73.8669  -30.7912 73

#__ type_ start__ end____ width___ exp.time_
 18 phi     47.34  333.72   1.4994   30.0000
omega____ theta____ kappa____ phi______ frames
-145.7903  111.0000   73.8669     -     191
;
_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      0.1048623000
_diffrn_orient_matrix_UB_12      -0.0549211000
_diffrn_orient_matrix_UB_13      -0.0261431000
_diffrn_orient_matrix_UB_21      0.0271973000
_diffrn_orient_matrix_UB_22      -0.0558025000
_diffrn_orient_matrix_UB_23      0.0865889000
_diffrn_orient_matrix_UB_31      -0.0655102000
_diffrn_orient_matrix_UB_32      -0.0643443000
_diffrn_orient_matrix_UB_33      -0.0111163000
_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'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9976
_reflns_number_total             11998
_reflns_odcompleteness_completeness 93.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.66
_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 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_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         0.893
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1132
_refine_ls_number_reflns         11998
_refine_ls_number_restraints     439
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0587
_refine_ls_restrained_S_all      1.083
_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)+(0.0800P)²+4.1760P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1470
_refine_ls_wR_factor_ref         0.1559
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C28A-C33A \\sim C33A-C34A \\sim C35A-C33A \\sim C33A-C28A \\sim C34A-C33A
\\sim C33A-C35A \\sim C28B-
 C33B \\sim C33B-C35B \\sim C28B-C33B \\sim C33B-C34B \\sim C34B-C33B \\sim
C33B-C35B
 with sigma of 0.02
 F24A-F22A \\sim F22A-F23A \\sim F22A-F23A \\sim F23A-F24A \\sim F23A-F24A
\\sim F24A-F22A
 with sigma of 0.02
 F5A-F6A \\sim F6A-F4A \\sim F6A-F4A \\sim F4A-F5A \\sim F4A-F5A \\sim F5A-F6A
 with sigma of 0.02
 F1A-F2A \\sim F2A-F3A \\sim F2A-F3A \\sim F3A-F1A \\sim F3A-F1A \\sim F1A-F2A
 with sigma of 0.02
 F1A-C42 \\sim C42-F3A \\sim F3A-C42 \\sim C42-F2A \\sim F2A-C42 \\sim C42-F1A
 with sigma of 0.02
 F2A-C42 \\sim C42-F1A \\sim F1A-C42 \\sim C42-F3A \\sim F3A-C42 \\sim C42-F2A
\\sim F2B-C42 \\sim C42-F1B
 \\sim F1B-C42 \\sim C42-F3B \\sim F3B-C42 \\sim C42-F2B
 with sigma of 0.02
 F2A-C42 \\sim C42-F3A \\sim F3A-C42 \\sim C42-F1A \\sim F1A-C42 \\sim C42-F2A
\\sim F2B-C42 \\sim C42-F1B
 \\sim F1B-C42 \\sim C42-F3B \\sim F3B-C42 \\sim C42-F2B
 with sigma of 0.02
 C10A-C9 \\sim C9-C10B
 with sigma of 0.02
 F18B-F17B \\sim F17B-F16B \\sim F17B-F16B \\sim F16B-F18B \\sim F16B-F18B
\\sim F18B-F17B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F5B \\sim F5A \\sim F4B \\sim F4A \\sim F6B \\sim F6A: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08
Uanis(C10A) = Uanis(C10B)
4. Rigid body (RIGU) restrains
 C34A, C27A, C28A, C29A, C30A, C31A, C32A, C35A, C33A, C27B, C28B, C29B, C30B,
 C31B, C32B, C34B, C35B, C33B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C20A, C21A, C22A, C23A, C24A, C25A, O1A, C20B, C25B, C24B, C23B, C22B, C21B,
 O1B, C26B, C26A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C67, F24B, F23B, F22B, F22A, F24A, F23A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F4B, F6B, F5B, C43, F6A, F5A, F4A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C42, F3A, F1A, F2A, F2B, F3B, F1B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F18A, F17A, F16A, C59, F18B, F16B, F17B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C10B, C10A, C9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O1B)=Sof(C20B)=Sof(C25B)=Sof(H25B)=Sof(C24B)=Sof(H24B)=Sof(C23B)=
 Sof(H23B)=Sof(C22B)=Sof(H22B)=Sof(C21B)=Sof(C26B)=Sof(H26D)=Sof(H26E)=
 Sof(H26F)=1-FVAR(1)
 Sof(O1A)=Sof(C20A)=Sof(C21A)=Sof(C22A)=Sof(H22A)=Sof(C23A)=Sof(H23A)=
 Sof(C24A)=Sof(H24A)=Sof(C25A)=Sof(H25A)=Sof(C26A)=Sof(H26A)=Sof(H26B)=
 Sof(H26C)=FVAR(1)
 Sof(C27B)=Sof(C28B)=Sof(C29B)=Sof(H29B)=Sof(C30B)=Sof(H30B)=Sof(C31B)=
 Sof(H31B)=Sof(C32B)=Sof(H32B)=Sof(C33B)=Sof(H33B)=Sof(C35B)=Sof(H35D)=
 Sof(H35E)=Sof(H35F)=Sof(C34B)=Sof(H34D)=Sof(H34E)=Sof(H34F)=1-FVAR(2)
 Sof(C27A)=Sof(C28A)=Sof(C29A)=Sof(H29A)=Sof(C30A)=Sof(H30A)=Sof(C31A)=
 Sof(H31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33A)=Sof(C35A)=Sof(H35A)=
 Sof(H35B)=Sof(H35C)=Sof(C34A)=Sof(H34A)=Sof(H34B)=Sof(H34C)=FVAR(2)
 Sof(F4A)=Sof(F5A)=Sof(F6A)=1-FVAR(3)
 Sof(F4B)=Sof(F5B)=Sof(F6B)=FVAR(3)
 Sof(F22A)=Sof(F24A)=Sof(F23A)=1-FVAR(4)
 Sof(F24B)=Sof(F23B)=Sof(F22B)=FVAR(4)
 Sof(F18B)=Sof(F16B)=Sof(F17B)=1-FVAR(5)
 Sof(F18A)=Sof(F16A)=Sof(F17A)=FVAR(5)
 Sof(F2B)=Sof(F3B)=Sof(F1B)=1-FVAR(6)
 Sof(F3A)=Sof(F1A)=Sof(F2A)=FVAR(6)
 Sof(C10B)=Sof(H10D)=Sof(H10E)=Sof(H10F)=1-FVAR(7)
 Sof(C10A)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(7)
6.a Ternary CH refined with riding coordinates:
 C3(H3), C17(H17), C33A(H33A), C33B(H33B)
6.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C15(H15), C14(H14), C13(H13), C29A(H29A), C30A(H30A), C31A(H31A),
 C32A(H32A), C22A(H22A), C23A(H23A), C24A(H24A), C25A(H25A), C29B(H29B),
 C30B(H30B), C31B(H31B), C32B(H32B), C25B(H25B), C24B(H24B), C23B(H23B),
 C22B(H22B), C49(H49), C47(H47), C45(H45), C65(H65), C63(H63), C61(H61),
 C57(H57), C55(H55), C53(H53), C41(H41), C39(H39), C37(H37)
6.c Fitted hexagon refined as free rotating group:
 C27A(C28A,C29A,C30A,C31A,C32A), C20A(C21A,C22A,C23A,C24A,C25A), C27B(C28B,
 C29B,C30B,C31B,C32B)
6.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C1(H1A,H1B,H1C), C18(H18A,
 H18B,H18C), C19(H19A,H19B,H19C), C10A(H10A,H10B,H10C), C35A(H35A,H35B,H35C),
 C34A(H34A,H34B,H34C), C26A(H26A,H26B,H26C), C10B(H10D,H10E,H10F), C35B(H35D,
 H35E,H35F), C34B(H34D,H34E,H34F), C26B(H26D,H26E,H26F)
;
_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_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
Br1 Br 1.06112(4) -0.09975(2) 0.98968(2) 0.04603(13) Uani 1 1 d . . . . .
Co1 Co 0.98877(5) 0.04583(3) 0.89136(3) 0.03269(15) Uani 1 1 d . . . . .
N2 N 1.0988(2) 0.1172(2) 0.83257(16) 0.0351(6) Uani 1 1 d . . . . .
N1 N 0.8641(3) 0.1431(2) 0.81691(17) 0.0392(7) Uani 1 1 d . . . . .
N3 N 1.0091(4) -0.0139(2) 0.7974(2) 0.0585(10) Uani 1 1 d . . . . .
C5 C 1.1617(3) 0.2089(3) 0.7031(2) 0.0459(9) Uani 1 1 d . . . . .
C8 C 1.2570(4) 0.2261(3) 0.7436(2) 0.0535(10) Uani 1 1 d . . . . .
H8A H 1.2982 0.2605 0.7036 0.080 Uiso 1 1 calc GR . . . .
H8B H 1.3060 0.1699 0.7718 0.080 Uiso 1 1 calc GR . . . .
H8C H 1.2274 0.2589 0.7813 0.080 Uiso 1 1 calc GR . . . .
C6 C 1.0830(4) 0.2982(3) 0.6623(3) 0.0735(16) Uani 1 1 d . . . . .
H6A H 1.0484 0.3256 0.7025 0.110 Uiso 1 1 calc GR . . . .
H6B H 1.0262 0.2889 0.6316 0.110 Uiso 1 1 calc GR . . . .
H6C H 1.1245 0.3368 0.6270 0.110 Uiso 1 1 calc GR . . . .
C7 C 1.2108(4) 0.1629(5) 0.6411(3) 0.0775(17) Uani 1 1 d . . . . .
H7A H 1.2568 0.1974 0.6060 0.116 Uiso 1 1 calc GR . . . .
H7B H 1.1513 0.1576 0.6100 0.116 Uiso 1 1 calc GR . . . .
H7C H 1.2556 0.1041 0.6678 0.116 Uiso 1 1 calc GR . . . .
C4 C 1.0920(3) 0.1524(2) 0.7580(2) 0.0356(7) Uani 1 1 d . . . . .
C3 C 0.9987(3) 0.1343(2) 0.7159(2) 0.0377(8) Uani 1 1 d . . . . .
H3 H 1.0014 0.1637 0.6579 0.045 Uiso 1 1 calc R . . . .
C9 C 1.0102(5) 0.0364(3) 0.7274(2) 0.0605(12) Uani 1 1 d . . . . .
C2 C 0.8843(3) 0.1693(3) 0.7433(2) 0.0420(8) Uani 1 1 d . . . . .
C1 C 0.8031(4) 0.2263(3) 0.6787(2) 0.0575(12) Uani 1 1 d . . . . .
H1A H 0.7932 0.1927 0.6429 0.086 Uiso 1 1 calc GR . . . .
H1B H 0.8303 0.2776 0.6491 0.086 Uiso 1 1 calc GR . . . .
H1C H 0.7326 0.2460 0.7017 0.086 Uiso 1 1 calc GR . . . .
C11 C 0.7532(3) 0.1732(3) 0.8415(2) 0.0443(9) Uani 1 1 d . . . . .
C16 C 0.6775(3) 0.1237(3) 0.8408(2) 0.0515(10) Uani 1 1 d . . . . .
H16 H 0.7000 0.0705 0.8266 0.062 Uiso 1 1 calc R . . . .
C15 C 0.5693(4) 0.1512(4) 0.8608(3) 0.0676(14) Uani 1 1 d . . . . .
H15 H 0.5171 0.1183 0.8589 0.081 Uiso 1 1 calc R . . . .
C14 C 0.5387(4) 0.2275(4) 0.8835(3) 0.0702(14) Uani 1 1 d . . . . .
H14 H 0.4651 0.2470 0.8979 0.084 Uiso 1 1 calc R . . . .
C13 C 0.6146(4) 0.2751(3) 0.8852(3) 0.0629(12) Uani 1 1 d . . . . .
H13 H 0.5920 0.3271 0.9011 0.076 Uiso 1 1 calc R . . . .
C12 C 0.7229(4) 0.2502(3) 0.8647(3) 0.0544(11) Uani 1 1 d . . . . .
C17 C 0.8031(4) 0.3074(3) 0.8629(4) 0.0708(15) Uani 1 1 d . . . . .
H17 H 0.8792 0.2714 0.8606 0.085 Uiso 1 1 calc R . . . .
C18 C 0.7802(5) 0.3866(3) 0.7866(5) 0.090(2) Uani 1 1 d . . . . .
H18A H 0.7831 0.3649 0.7402 0.136 Uiso 1 1 calc GR . . . .
H18B H 0.8359 0.4205 0.7827 0.136 Uiso 1 1 calc GR . . . .
H18C H 0.7072 0.4243 0.7888 0.136 Uiso 1 1 calc GR . . . .
C19 C 0.7989(7) 0.3421(4) 0.9328(5) 0.111(3) Uani 1 1 d . . . . .
H19A H 0.7268 0.3817 0.9335 0.167 Uiso 1 1 calc GR . . . .
H19B H 0.8563 0.3743 0.9290 0.167 Uiso 1 1 calc GR . . . .
H19C H 0.8109 0.2929 0.9815 0.167 Uiso 1 1 calc GR . . . .
O1A O 1.0961(6) 0.2383(4) 0.9040(4) 0.0404(16) Uani 0.530(6) 1 d . . P A 1
C10A C 0.9993(6) 0.0086(4) 0.6538(3) 0.0491(14) Uani 0.686(8) 1 d . . P B 1
H10A H 0.9937 -0.0527 0.6694 0.074 Uiso 0.686(8) 1 calc GR . P B 1
H10B H 1.0640 0.0144 0.6215 0.074 Uiso 0.686(8) 1 calc GR . P B 1
H10C H 0.9331 0.0463 0.6232 0.074 Uiso 0.686(8) 1 calc GR . P B 1
C27A C 0.9941(3) -0.10421(18) 0.8124(2) 0.0390(12) Uani 0.715(6) 1 d . . P C 1
C28A C 1.0863(2) -0.1728(2) 0.8174(2) 0.0413(12) Uani 0.715(6) 1 d G . P C 1
C29A C 1.0745(3) -0.2584(2) 0.8321(3) 0.049(2) Uani 0.715(6) 1 d G . P C 1
H29A H 1.1375 -0.3052 0.8355 0.059 Uiso 0.715(6) 1 calc R . P C 1
C30A C 0.9706(4) -0.2753(2) 0.8419(3) 0.0534(15) Uani 0.715(6) 1 d G . P C 1
H30A H 0.9625 -0.3337 0.8520 0.064 Uiso 0.715(6) 1 calc R . P C 1
C31A C 0.8784(3) -0.2067(3) 0.8370(3) 0.0549(19) Uani 0.715(6) 1 d G . P C 1
H31A H 0.8074 -0.2182 0.8437 0.066 Uiso 0.715(6) 1 calc R . P C 1
C32A C 0.8902(3) -0.1211(3) 0.8222(3) 0.044(2) Uani 0.715(6) 1 d G . P C 1
H32A H 0.8272 -0.0742 0.8188 0.053 Uiso 0.715(6) 1 calc R . P C 1
C33A C 1.2045(5) -0.1580(7) 0.8045(5) 0.052(2) Uani 0.715(6) 1 d . . P C 1
H33A H 1.1991 -0.0946 0.7990 0.062 Uiso 0.715(6) 1 calc R . P C 1
C35A C 1.2498(6) -0.1748(5) 0.7278(4) 0.0575(16) Uani 0.715(6) 1 d . . P C 1
H35A H 1.2468 -0.2341 0.7279 0.086 Uiso 0.715(6) 1 calc GR . P C 1
H35B H 1.3263 -0.1696 0.7232 0.086 Uiso 0.715(6) 1 calc GR . P C 1
H35C H 1.2057 -0.1314 0.6829 0.086 Uiso 0.715(6) 1 calc GR . P C 1
C34A C 1.2840(6) -0.2114(6) 0.8730(4) 0.072(2) Uani 0.715(6) 1 d . . P C 1
H34A H 1.2606 -0.1922 0.9200 0.108 Uiso 0.715(6) 1 calc GR . P C 1
H34B H 1.3579 -0.2027 0.8593 0.108 Uiso 0.715(6) 1 calc GR . P C 1
H34C H 1.2851 -0.2739 0.8841 0.108 Uiso 0.715(6) 1 calc GR . P C 1
C20A C 1.1875(4) 0.1031(4) 0.8861(3) 0.0311(18) Uani 0.530(6) 1 d . . P A 1
C21A C 1.1824(4) 0.1655(3) 0.9261(3) 0.0371(16) Uani 0.530(6) 1 d G . P A 1
C22A C 1.2622(5) 0.1522(4) 0.9835(4) 0.050(2) Uani 0.530(6) 1 d G . P A 1
H22A H 1.2587 0.1949 1.0109 0.060 Uiso 0.530(6) 1 calc R . P A 1
C23A C 1.3471(5) 0.0766(5) 1.0009(4) 0.059(3) Uani 0.530(6) 1 d G . P A 1
H23A H 1.4016 0.0676 1.0401 0.071 Uiso 0.530(6) 1 calc R . P A 1
C24A C 1.3522(4) 0.0142(4) 0.9609(4) 0.053(2) Uani 0.530(6) 1 d G . P A 1
H24A H 1.4103 -0.0374 0.9728 0.064 Uiso 0.530(6) 1 calc R . P A 1
C25A C 1.2724(5) 0.0275(4) 0.9035(3) 0.037(2) Uani 0.530(6) 1 d G . P A 1
H25A H 1.2759 -0.0151 0.8762 0.045 Uiso 0.530(6) 1 calc R . P A 1
C26A C 1.0802(9) 0.2992(6) 0.9498(5) 0.063(3) Uani 0.530(6) 1 d . . P A 1
H26A H 1.0168 0.3480 0.9280 0.095 Uiso 0.530(6) 1 calc GR . P A 1
H26B H 1.1460 0.3219 0.9479 0.095 Uiso 0.530(6) 1 calc GR . P A 1
H26C H 1.0668 0.2692 1.0047 0.095 Uiso 0.530(6) 1 calc GR . P A 1
O1B O 1.2743(7) 0.0011(5) 0.8953(5) 0.0399(18) Uani 0.470(6) 1 d . . P A 2
C10B C 1.0723(13) 0.0149(10) 0.6488(7) 0.0491(14) Uani 0.314(8) 1 d . . P B 2
H10D H 1.1467 0.0245 0.6474 0.074 Uiso 0.314(8) 1 calc GR . P B 2
H10E H 1.0306 0.0538 0.6009 0.074 Uiso 0.314(8) 1 calc GR . P B 2
H10F H 1.0767 -0.0465 0.6515 0.074 Uiso 0.314(8) 1 calc GR . P B 2
C27B C 1.0841(8) -0.1048(5) 0.8023(6) 0.038(3) Uani 0.285(6) 1 d . . P C 2
C28B C 1.0147(6) -0.1614(6) 0.8110(7) 0.046(3) Uani 0.285(6) 1 d G . P C 2
C29B C 1.0585(8) -0.2506(6) 0.8218(8) 0.050(5) Uani 0.285(6) 1 d G . P C 2
H29B H 1.0110 -0.2893 0.8277 0.060 Uiso 0.285(6) 1 calc R . P C 2
C30B C 1.1717(9) -0.2833(5) 0.8241(8) 0.060(4) Uani 0.285(6) 1 d G . P C 2
H30B H 1.2017 -0.3443 0.8315 0.072 Uiso 0.285(6) 1 calc R . P C 2
C31B C 1.2412(6) -0.2268(7) 0.8154(8) 0.058(4) Uani 0.285(6) 1 d G . P C 2
H31B H 1.3186 -0.2491 0.8170 0.069 Uiso 0.285(6) 1 calc R . P C 2
C32B C 1.1974(7) -0.1375(6) 0.8046(8) 0.037(4) Uani 0.285(6) 1 d G . P C 2
H32B H 1.2448 -0.0989 0.7987 0.044 Uiso 0.285(6) 1 calc R . P C 2
C33B C 0.8899(10) -0.1283(12) 0.8068(12) 0.046(4) Uani 0.285(6) 1 d . . P C 2
H33B H 0.8705 -0.0916 0.8440 0.055 Uiso 0.285(6) 1 calc R . P C 2
C35B C 0.8435(12) -0.0699(10) 0.7248(8) 0.049(3) Uani 0.285(6) 1 d . . P C 2
H35D H 0.8813 -0.0222 0.7064 0.073 Uiso 0.285(6) 1 calc GR . P C 2
H35E H 0.7647 -0.0451 0.7281 0.073 Uiso 0.285(6) 1 calc GR . P C 2
H35F H 0.8547 -0.1053 0.6877 0.073 Uiso 0.285(6) 1 calc GR . P C 2
C34B C 0.8295(16) -0.2015(13) 0.8330(12) 0.056(4) Uani 0.285(6) 1 d . . P C 2
H34D H 0.8422 -0.2366 0.7956 0.083 Uiso 0.285(6) 1 calc GR . P C 2
H34E H 0.7505 -0.1759 0.8345 0.083 Uiso 0.285(6) 1 calc GR . P C 2
H34F H 0.8566 -0.2393 0.8859 0.083 Uiso 0.285(6) 1 calc GR . P C 2
C20B C 1.1705(8) 0.1411(6) 0.8849(5) 0.032(2) Uani 0.470(6) 1 d . . P A 2
C25B C 1.1441(11) 0.2191(10) 0.9058(9) 0.049(3) Uani 0.470(6) 1 d . . P A 2
H25B H 1.0827 0.2646 0.8808 0.059 Uiso 0.470(6) 1 calc R . P A 2
C24B C 1.2059(9) 0.2305(6) 0.9620(6) 0.056(2) Uani 0.470(6) 1 d . . P A 2
H24B H 1.1876 0.2833 0.9770 0.067 Uiso 0.470(6) 1 calc R . P A 2
C23B C 1.2971(9) 0.1626(8) 0.9971(7) 0.052(3) Uani 0.470(6) 1 d . . P A 2
H23B H 1.3426 0.1710 1.0344 0.063 Uiso 0.470(6) 1 calc R . P A 2
C22B C 1.3226(9) 0.0830(7) 0.9786(6) 0.041(2) Uani 0.470(6) 1 d . . P A 2
H22B H 1.3824 0.0367 1.0047 0.049 Uiso 0.470(6) 1 calc R . P A 2
C21B C 1.2577(7) 0.0726(6) 0.9202(5) 0.0330(17) Uani 0.470(6) 1 d . . P A 2
C26B C 1.3494(8) -0.0771(6) 0.9436(6) 0.056(3) Uani 0.470(6) 1 d . . P A 2
H26D H 1.3546 -0.1257 0.9208 0.083 Uiso 0.470(6) 1 calc GR . P A 2
H26E H 1.3221 -0.0930 0.9974 0.083 Uiso 0.470(6) 1 calc GR . P A 2
H26F H 1.4222 -0.0654 0.9452 0.083 Uiso 0.470(6) 1 calc GR . P A 2
F9 F 1.1828(2) 0.46321(19) 0.7502(2) 0.0782(9) Uani 1 1 d . . . . .
F8 F 1.0318(3) 0.43534(18) 0.7898(3) 0.0979(13) Uani 1 1 d . . . . .
F7 F 1.1092(3) 0.5095(2) 0.84390(19) 0.0898(11) Uani 1 1 d . . . . .
F11 F 1.0462(2) 0.86074(16) 0.56302(16) 0.0570(6) Uani 1 1 d . . . . .
F12 F 1.0725(2) 0.77656(18) 0.48879(13) 0.0559(6) Uani 1 1 d . . . . .
F10 F 1.1931(2) 0.75574(19) 0.57780(17) 0.0641(7) Uani 1 1 d . . . . .
F21 F 0.6628(3) 1.00132(17) 0.41560(15) 0.0695(8) Uani 1 1 d . . . . .
F19 F 0.6107(3) 1.10582(16) 0.46651(19) 0.0791(9) Uani 1 1 d . . . . .
F20 F 0.7760(2) 1.0310(2) 0.4836(2) 0.0859(10) Uani 1 1 d . . . . .
F14 F 0.7683(2) 0.42856(18) 0.4615(2) 0.0731(9) Uani 1 1 d . . . . .
F15 F 0.8671(3) 0.42343(18) 0.55812(17) 0.0824(10) Uani 1 1 d . . . . .
F13 F 0.8987(2) 0.49334(17) 0.4429(2) 0.0711(8) Uani 1 1 d . . . . .
C44 C 0.8496(3) 0.6810(2) 0.6622(2) 0.0335(7) Uani 1 1 d . . . . .
C49 C 0.9117(3) 0.7365(2) 0.6159(2) 0.0347(7) Uani 1 1 d . . . . .
H49 H 0.8745 0.7904 0.5798 0.042 Uiso 1 1 calc R . . . .
C48 C 1.0258(3) 0.7159(2) 0.6206(2) 0.0372(8) Uani 1 1 d . . . . .
C47 C 1.0843(3) 0.6387(2) 0.6726(2) 0.0391(8) Uani 1 1 d . . . . .
H47 H 1.1623 0.6247 0.6762 0.047 Uiso 1 1 calc R . . . .
C46 C 1.0248(3) 0.5826(2) 0.7191(2) 0.0418(8) Uani 1 1 d . . . . .
C45 C 0.9101(3) 0.6029(2) 0.7141(2) 0.0381(8) Uani 1 1 d . . . . .
H45 H 0.8721 0.5625 0.7468 0.046 Uiso 1 1 calc R . . . .
C51 C 1.0845(3) 0.7770(3) 0.5642(2) 0.0429(8) Uani 1 1 d . . . . .
C50 C 1.0850(4) 0.4985(3) 0.7770(3) 0.0560(11) Uani 1 1 d . . . . .
C60 C 0.6616(3) 0.8082(2) 0.6334(2) 0.0340(7) Uani 1 1 d . . . . .
C65 C 0.6086(3) 0.8419(2) 0.6926(2) 0.0396(8) Uani 1 1 d . . . . .
H65 H 0.5951 0.8021 0.7411 0.048 Uiso 1 1 calc R . . . .
C64 C 0.5747(4) 0.9322(3) 0.6833(2) 0.0465(9) Uani 1 1 d . . . . .
C63 C 0.5941(4) 0.9927(2) 0.6146(2) 0.0464(9) Uani 1 1 d . . . . .
H63 H 0.5734 1.0539 0.6090 0.056 Uiso 1 1 calc R . . . .
C62 C 0.6445(3) 0.9614(2) 0.5540(2) 0.0399(8) Uani 1 1 d . . . . .
C61 C 0.6752(3) 0.8712(2) 0.5631(2) 0.0353(7) Uani 1 1 d . . . . .
H61 H 0.7067 0.8518 0.5196 0.042 Uiso 1 1 calc R . . . .
C66 C 0.6730(4) 1.0247(2) 0.4804(3) 0.0465(9) Uani 1 1 d . . . . .
C67 C 0.5183(5) 0.9622(3) 0.7496(3) 0.0597(11) Uani 1 1 d . . . . .
C52 C 0.6935(3) 0.6692(2) 0.57113(19) 0.0315(7) Uani 1 1 d . . . . .
C57 C 0.5986(3) 0.7066(2) 0.5222(2) 0.0338(7) Uani 1 1 d . . . . .
H57 H 0.5490 0.7579 0.5285 0.041 Uiso 1 1 calc R . . . .
C56 C 0.5752(3) 0.6702(2) 0.4645(2) 0.0369(8) Uani 1 1 d . . . . .
C55 C 0.6448(3) 0.5953(2) 0.4530(2) 0.0368(8) Uani 1 1 d . . . . .
H55 H 0.6281 0.5705 0.4139 0.044 Uiso 1 1 calc R . . . .
C54 C 0.7399(3) 0.5576(2) 0.5005(2) 0.0339(7) Uani 1 1 d . . . . .
C53 C 0.7633(3) 0.5944(2) 0.55778(19) 0.0318(7) Uani 1 1 d . . . . .
H53 H 0.8292 0.5677 0.5890 0.038 Uiso 1 1 calc R . . . .
C58 C 0.8174(3) 0.4759(2) 0.4900(2) 0.0399(8) Uani 1 1 d . . . . .
C59 C 0.4704(3) 0.7112(3) 0.4156(2) 0.0463(9) Uani 1 1 d . . . . .
C36 C 0.6553(3) 0.6466(2) 0.7242(2) 0.0333(7) Uani 1 1 d . . . . .
C41 C 0.6841(3) 0.6389(2) 0.8019(2) 0.0387(8) Uani 1 1 d . . . . .
H41 H 0.7439 0.6615 0.8109 0.046 Uiso 1 1 calc R . . . .
C40 C 0.6277(4) 0.5990(3) 0.8670(2) 0.0447(9) Uani 1 1 d . . . . .
C39 C 0.5412(3) 0.5643(3) 0.8566(2) 0.0460(9) Uani 1 1 d . . . . .
H39 H 0.5030 0.5372 0.9006 0.055 Uiso 1 1 calc R . . . .
C38 C 0.5118(3) 0.5702(3) 0.7802(2) 0.0441(9) Uani 1 1 d . . . . .
C37 C 0.5680(3) 0.6104(2) 0.7158(2) 0.0389(8) Uani 1 1 d . . . . .
H37 H 0.5459 0.6133 0.6642 0.047 Uiso 1 1 calc R . . . .
C43 C 0.6617(5) 0.5963(4) 0.9481(3) 0.0641(12) Uani 1 1 d . . . . .
C42 C 0.4196(4) 0.5330(3) 0.7674(3) 0.0608(11) Uani 1 1 d . . . . .
B1 B 0.7142(3) 0.7020(2) 0.6477(2) 0.0324(8) Uani 1 1 d . . . . .
F24B F 0.4854(8) 1.0509(3) 0.7315(4) 0.092(2) Uani 0.780(15) 1 d . . P D 1
F23B F 0.4307(6) 0.9337(7) 0.7698(5) 0.105(3) Uani 0.780(15) 1 d . . P D 1
F22B F 0.5842(5) 0.9384(5) 0.8133(3) 0.083(2) Uani 0.780(15) 1 d . . P D 1
F18A F 0.4549(5) 0.6691(4) 0.3662(4) 0.097(3) Uani 0.724(9) 1 d . . P E 1
F16A F 0.4718(4) 0.7919(3) 0.3688(3) 0.0797(18) Uani 0.724(9) 1 d . . P E 1
F17A F 0.3837(4) 0.7242(6) 0.4583(3) 0.095(2) Uani 0.724(9) 1 d . . P E 1
F3A F 0.4248(6) 0.4551(4) 0.8078(6) 0.081(3) Uani 0.545(8) 1 d . . P F 1
F1A F 0.3856(8) 0.5493(7) 0.6961(4) 0.088(3) Uani 0.545(8) 1 d . . P F 1
F2A F 0.3217(4) 0.5770(4) 0.7985(4) 0.078(2) Uani 0.545(8) 1 d . . P F 1
F4B F 0.597(2) 0.5635(19) 1.0024(8) 0.101(5) Uani 0.39(2) 1 d . . P G 1
F5B F 0.6505(16) 0.6778(9) 0.9530(9) 0.087(4) Uani 0.39(2) 1 d . . P G 1
F6B F 0.7675(17) 0.5610(14) 0.9635(15) 0.088(4) Uani 0.39(2) 1 d . . P G 1
F22A F 0.542(2) 1.0287(15) 0.7613(14) 0.080(6) Uani 0.220(15) 1 d . . P D 2
F24A F 0.4095(18) 0.9783(16) 0.7480(15) 0.089(5) Uani 0.220(15) 1 d . . P D 2
F23A F 0.537(2) 0.9013(12) 0.8242(8) 0.079(6) Uani 0.220(15) 1 d . . P D 2
F18B F 0.4833(9) 0.7323(11) 0.3404(6) 0.084(4) Uani 0.276(9) 1 d . . P E 2
F16B F 0.4090(10) 0.7803(8) 0.4279(8) 0.070(4) Uani 0.276(9) 1 d . . P E 2
F17B F 0.4047(8) 0.6563(7) 0.4270(8) 0.067(4) Uani 0.276(9) 1 d . . P E 2
F2B F 0.3848(10) 0.4807(8) 0.8278(5) 0.094(4) Uani 0.455(8) 1 d . . P F 2
F3B F 0.4618(6) 0.4657(6) 0.7264(5) 0.086(3) Uani 0.455(8) 1 d . . P F 2
F1B F 0.3516(10) 0.5839(8) 0.7128(7) 0.093(4) Uani 0.455(8) 1 d . . P F 2
F4A F 0.6489(9) 0.5216(7) 1.0039(4) 0.070(3) Uani 0.61(2) 1 d . . P G 2
F5A F 0.6084(14) 0.6617(9) 0.9714(8) 0.122(4) Uani 0.61(2) 1 d . . P G 2
F6A F 0.7686(10) 0.5927(10) 0.9564(8) 0.085(3) Uani 0.61(2) 1 d . . P G 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 2.4899(6) . ?
Br1 Co1 2.5100(7) 2_757 ?
Co1 Br1 2.5099(7) 2_757 ?
Co1 N2 2.072(3) . ?
Co1 N1 2.114(3) . ?
Co1 N3 2.138(3) . ?
N2 C4 1.274(4) . ?
N2 C20A 1.424(5) . ?
N2 C20B 1.506(10) . ?
N1 C2 1.281(5) . ?
N1 C11 1.452(5) . ?
N3 C9 1.274(6) . ?
N3 C27A 1.480(4) . ?
N3 C27B 1.537(8) . ?
C5 C8 1.541(6) . ?
C5 C6 1.543(6) . ?
C5 C7 1.532(7) . ?
C5 C4 1.534(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C4 C3 1.543(5) . ?
C3 H3 1.0000 . ?
C3 C9 1.525(6) . ?
C3 C2 1.527(6) . ?
C9 C10A 1.519(6) . ?
C9 C10B 1.650(12) . ?
C2 C1 1.494(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C11 C16 1.391(6) . ?
C11 C12 1.400(6) . ?
C16 H16 0.9500 . ?
C16 C15 1.388(7) . ?
C15 H15 0.9500 . ?
C15 C14 1.384(8) . ?
C14 H14 0.9500 . ?
C14 C13 1.374(8) . ?
C13 H13 0.9500 . ?
C13 C12 1.386(7) . ?
C12 C17 1.523(7) . ?
C17 H17 1.0000 . ?
C17 C18 1.554(8) . ?
C17 C19 1.497(10) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
O1A C21A 1.374(8) . ?
O1A C26A 1.431(10) . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C27A C28A 1.3900 . ?
C27A C32A 1.3900 . ?
C28A C29A 1.3900 . ?
C28A C33A 1.556(7) . ?
C29A H29A 0.9500 . ?
C29A C30A 1.3900 . ?
C30A H30A 0.9500 . ?
C30A C31A 1.3900 . ?
C31A H31A 0.9500 . ?
C31A C32A 1.3900 . ?
C32A H32A 0.9500 . ?
C33A H33A 1.0000 . ?
C33A C35A 1.521(9) . ?
C33A C34A 1.515(9) . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C20A C21A 1.3900 . ?
C20A C25A 1.3900 . ?
C21A C22A 1.3900 . ?
C22A H22A 0.9500 . ?
C22A C23A 1.3900 . ?
C23A H23A 0.9500 . ?
C23A C24A 1.3900 . ?
C24A H24A 0.9500 . ?
C24A C25A 1.3900 . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
O1B C21B 1.336(11) . ?
O1B C26B 1.450(11) . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C27B C28B 1.3900 . ?
C27B C32B 1.3900 . ?
C28B C29B 1.3900 . ?
C28B C33B 1.526(13) . ?
C29B H29B 0.9500 . ?
C29B C30B 1.3900 . ?
C30B H30B 0.9500 . ?
C30B C31B 1.3900 . ?
C31B H31B 0.9500 . ?
C31B C32B 1.3900 . ?
C32B H32B 0.9500 . ?
C33B H33B 1.0000 . ?
C33B C35B 1.533(14) . ?
C33B C34B 1.518(14) . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C20B C25B 1.392(16) . ?
C20B C21B 1.379(11) . ?
C25B H25B 0.9500 . ?
C25B C24B 1.367(16) . ?
C24B H24B 0.9500 . ?
C24B C23B 1.406(15) . ?
C23B H23B 0.9500 . ?
C23B C22B 1.394(15) . ?
C22B H22B 0.9500 . ?
C22B C21B 1.413(12) . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
F9 C50 1.354(6) . ?
F8 C50 1.323(5) . ?
F7 C50 1.305(6) . ?
F11 C51 1.333(5) . ?
F12 C51 1.350(4) . ?
F10 C51 1.337(5) . ?
F21 C66 1.330(5) . ?
F19 C66 1.327(5) . ?
F20 C66 1.324(5) . ?
F14 C58 1.311(5) . ?
F15 C58 1.334(4) . ?
F13 C58 1.321(5) . ?
C44 C49 1.398(5) . ?
C44 C45 1.401(5) . ?
C44 B1 1.665(5) . ?
C49 H49 0.9500 . ?
C49 C48 1.389(5) . ?
C48 C47 1.383(5) . ?
C48 C51 1.499(5) . ?
C47 H47 0.9500 . ?
C47 C46 1.383(6) . ?
C46 C45 1.397(5) . ?
C46 C50 1.501(5) . ?
C45 H45 0.9500 . ?
C60 C65 1.395(5) . ?
C60 C61 1.399(5) . ?
C60 B1 1.651(5) . ?
C65 H65 0.9500 . ?
C65 C64 1.398(5) . ?
C64 C63 1.379(6) . ?
C64 C67 1.489(6) . ?
C63 H63 0.9500 . ?
C63 C62 1.383(6) . ?
C62 C61 1.396(5) . ?
C62 C66 1.498(5) . ?
C61 H61 0.9500 . ?
C67 F24B 1.354(6) . ?
C67 F23B 1.292(8) . ?
C67 F22B 1.331(7) . ?
C67 F22A 1.265(16) . ?
C67 F24A 1.33(2) . ?
C67 F23A 1.390(16) . ?
C52 C57 1.404(5) . ?
C52 C53 1.398(5) . ?
C52 B1 1.645(5) . ?
C57 H57 0.9500 . ?
C57 C56 1.393(5) . ?
C56 C55 1.387(5) . ?
C56 C59 1.504(5) . ?
C55 H55 0.9500 . ?
C55 C54 1.392(5) . ?
C54 C53 1.394(5) . ?
C54 C58 1.507(5) . ?
C53 H53 0.9500 . ?
C59 F18A 1.307(6) . ?
C59 F16A 1.343(6) . ?
C59 F17A 1.307(6) . ?
C59 F18B 1.286(12) . ?
C59 F16B 1.275(11) . ?
C59 F17B 1.328(10) . ?
C36 C41 1.398(5) . ?
C36 C37 1.396(5) . ?
C36 B1 1.649(5) . ?
C41 H41 0.9500 . ?
C41 C40 1.402(5) . ?
C40 C39 1.380(6) . ?
C40 C43 1.500(6) . ?
C39 H39 0.9500 . ?
C39 C38 1.386(6) . ?
C38 C37 1.392(5) . ?
C38 C42 1.484(6) . ?
C37 H37 0.9500 . ?
C43 F4B 1.308(13) . ?
C43 F5B 1.334(14) . ?
C43 F6B 1.32(2) . ?
C43 F4A 1.368(8) . ?
C43 F5A 1.284(10) . ?
C43 F6A 1.341(13) . ?
C42 F3A 1.255(7) . ?
C42 F1A 1.279(8) . ?
C42 F2A 1.441(7) . ?
C42 F2B 1.293(9) . ?
C42 F3B 1.473(8) . ?
C42 F1B 1.269(9) . ?

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 95.12(2) . 2_757 ?
Br1 Co1 Br1 84.88(2) . 2_757 ?
N2 Co1 Br1 104.51(8) . 2_757 ?
N2 Co1 Br1 118.92(8) . . ?
N2 Co1 N1 87.14(11) . . ?
N2 Co1 N3 86.05(14) . . ?
N1 Co1 Br1 94.59(9) . 2_757 ?
N1 Co1 Br1 153.29(9) . . ?
N1 Co1 N3 84.96(13) . . ?
N3 Co1 Br1 90.78(9) . . ?
N3 Co1 Br1 169.41(12) . 2_757 ?
C4 N2 Co1 122.0(2) . . ?
C4 N2 C20A 128.8(4) . . ?
C4 N2 C20B 121.5(4) . . ?
C20A N2 Co1 108.1(3) . . ?
C20B N2 Co1 115.2(4) . . ?
C2 N1 Co1 117.2(3) . . ?
C2 N1 C11 117.9(3) . . ?
C11 N1 Co1 124.3(2) . . ?
C9 N3 Co1 117.1(3) . . ?
C9 N3 C27A 121.5(3) . . ?
C9 N3 C27B 108.8(5) . . ?
C27A N3 Co1 119.7(3) . . ?
C27B N3 Co1 124.6(4) . . ?
C8 C5 C6 108.5(4) . . ?
C7 C5 C8 107.8(4) . . ?
C7 C5 C6 109.9(4) . . ?
C7 C5 C4 108.2(4) . . ?
C4 C5 C8 115.7(3) . . ?
C4 C5 C6 106.7(3) . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C4 C5 130.8(3) . . ?
N2 C4 C3 114.4(3) . . ?
C5 C4 C3 114.8(3) . . ?
C4 C3 H3 107.9 . . ?
C9 C3 C4 112.8(3) . . ?
C9 C3 H3 107.9 . . ?
C9 C3 C2 106.4(3) . . ?
C2 C3 C4 113.6(3) . . ?
C2 C3 H3 107.9 . . ?
N3 C9 C3 118.5(3) . . ?
N3 C9 C10A 123.3(4) . . ?
N3 C9 C10B 129.8(6) . . ?
C3 C9 C10B 106.4(6) . . ?
C10A C9 C3 117.0(4) . . ?
N1 C2 C3 118.5(3) . . ?
N1 C2 C1 126.1(4) . . ?
C1 C2 C3 115.2(3) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C16 C11 N1 118.2(4) . . ?
C16 C11 C12 120.8(4) . . ?
C12 C11 N1 121.0(4) . . ?
C11 C16 H16 119.7 . . ?
C15 C16 C11 120.5(5) . . ?
C15 C16 H16 119.7 . . ?
C16 C15 H15 120.5 . . ?
C14 C15 C16 119.0(5) . . ?
C14 C15 H15 120.5 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 C15 120.0(5) . . ?
C13 C14 H14 120.0 . . ?
C14 C13 H13 118.7 . . ?
C14 C13 C12 122.7(5) . . ?
C12 C13 H13 118.7 . . ?
C11 C12 C17 121.8(4) . . ?
C13 C12 C11 117.0(4) . . ?
C13 C12 C17 121.1(4) . . ?
C12 C17 H17 108.1 . . ?
C12 C17 C18 109.2(4) . . ?
C18 C17 H17 108.1 . . ?
C19 C17 C12 114.6(6) . . ?
C19 C17 H17 108.1 . . ?
C19 C17 C18 108.5(5) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21A O1A C26A 117.3(7) . . ?
C9 C10A H10A 109.5 . . ?
C9 C10A H10B 109.5 . . ?
C9 C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C28A C27A N3 118.9(3) . . ?
C28A C27A C32A 120.0 . . ?
C32A C27A N3 121.1(3) . . ?
C27A C28A C29A 120.0 . . ?
C27A C28A C33A 122.6(4) . . ?
C29A C28A C33A 117.4(4) . . ?
C28A C29A H29A 120.0 . . ?
C30A C29A C28A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C31A C30A C29A 120.0 . . ?
C31A C30A H30A 120.0 . . ?
C30A C31A H31A 120.0 . . ?
C30A C31A C32A 120.0 . . ?
C32A C31A H31A 120.0 . . ?
C27A C32A H32A 120.0 . . ?
C31A C32A C27A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
C28A C33A H33A 107.1 . . ?
C35A C33A C28A 111.1(6) . . ?
C35A C33A H33A 107.1 . . ?
C34A C33A C28A 113.7(6) . . ?
C34A C33A H33A 107.1 . . ?
C34A C33A C35A 110.4(6) . . ?
C33A C35A H35A 109.5 . . ?
C33A C35A H35B 109.5 . . ?
C33A C35A H35C 109.5 . . ?
H35A C35A H35B 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C33A C34A H34A 109.5 . . ?
C33A C34A H34B 109.5 . . ?
C33A C34A H34C 109.5 . . ?
H34A C34A H34B 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C21A C20A N2 117.2(4) . . ?
C21A C20A C25A 120.0 . . ?
C25A C20A N2 122.6(4) . . ?
O1A C21A C20A 115.5(5) . . ?
O1A C21A C22A 124.5(5) . . ?
C22A C21A C20A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C21A C22A C23A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C22A C23A C24A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C25A C24A C23A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
C20A C25A H25A 120.0 . . ?
C24A C25A C20A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
O1A C26A H26A 109.5 . . ?
O1A C26A H26B 109.5 . . ?
O1A C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C21B O1B C26B 116.1(8) . . ?
C9 C10B H10D 109.5 . . ?
C9 C10B H10E 109.5 . . ?
C9 C10B H10F 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C28B C27B N3 105.9(6) . . ?
C28B C27B C32B 120.0 . . ?
C32B C27B N3 134.0(6) . . ?
C27B C28B C29B 120.0 . . ?
C27B C28B C33B 122.0(10) . . ?
C29B C28B C33B 118.0(10) . . ?
C28B C29B H29B 120.0 . . ?
C30B C29B C28B 120.0 . . ?
C30B C29B H29B 120.0 . . ?
C29B C30B H30B 120.0 . . ?
C29B C30B C31B 120.0 . . ?
C31B C30B H30B 120.0 . . ?
C30B C31B H31B 120.0 . . ?
C32B C31B C30B 120.0 . . ?
C32B C31B H31B 120.0 . . ?
C27B C32B H32B 120.0 . . ?
C31B C32B C27B 120.0 . . ?
C31B C32B H32B 120.0 . . ?
C28B C33B H33B 107.1 . . ?
C28B C33B C35B 113.9(14) . . ?
C35B C33B H33B 107.1 . . ?
C34B C33B C28B 113.6(14) . . ?
C34B C33B H33B 107.1 . . ?
C34B C33B C35B 107.8(14) . . ?
C33B C35B H35D 109.5 . . ?
C33B C35B H35E 109.5 . . ?
C33B C35B H35F 109.5 . . ?
H35D C35B H35E 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C33B C34B H34D 109.5 . . ?
C33B C34B H34E 109.5 . . ?
C33B C34B H34F 109.5 . . ?
H34D C34B H34E 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C25B C20B N2 124.1(8) . . ?
C21B C20B N2 113.2(7) . . ?
C21B C20B C25B 122.0(10) . . ?
C20B C25B H25B 119.8 . . ?
C24B C25B C20B 120.3(12) . . ?
C24B C25B H25B 119.8 . . ?
C25B C24B H24B 120.7 . . ?
C25B C24B C23B 118.6(10) . . ?
C23B C24B H24B 120.7 . . ?
C24B C23B H23B 119.2 . . ?
C22B C23B C24B 121.7(9) . . ?
C22B C23B H23B 119.2 . . ?
C23B C22B H22B 120.6 . . ?
C23B C22B C21B 118.7(9) . . ?
C21B C22B H22B 120.6 . . ?
O1B C21B C20B 116.3(8) . . ?
O1B C21B C22B 125.1(9) . . ?
C20B C21B C22B 118.6(9) . . ?
O1B C26B H26D 109.5 . . ?
O1B C26B H26E 109.5 . . ?
O1B C26B H26F 109.5 . . ?
H26D C26B H26E 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C49 C44 C45 115.5(3) . . ?
C49 C44 B1 121.2(3) . . ?
C45 C44 B1 122.9(3) . . ?
C44 C49 H49 118.7 . . ?
C48 C49 C44 122.5(3) . . ?
C48 C49 H49 118.7 . . ?
C49 C48 C51 118.1(3) . . ?
C47 C48 C49 121.2(3) . . ?
C47 C48 C51 120.6(3) . . ?
C48 C47 H47 121.3 . . ?
C46 C47 C48 117.4(3) . . ?
C46 C47 H47 121.3 . . ?
C47 C46 C45 121.4(3) . . ?
C47 C46 C50 119.2(4) . . ?
C45 C46 C50 119.4(4) . . ?
C44 C45 H45 119.1 . . ?
C46 C45 C44 121.9(3) . . ?
C46 C45 H45 119.1 . . ?
F11 C51 F12 105.0(3) . . ?
F11 C51 F10 108.1(3) . . ?
F11 C51 C48 113.0(3) . . ?
F12 C51 C48 111.8(3) . . ?
F10 C51 F12 104.7(3) . . ?
F10 C51 C48 113.6(3) . . ?
F9 C50 C46 112.6(4) . . ?
F8 C50 F9 103.3(4) . . ?
F8 C50 C46 112.5(3) . . ?
F7 C50 F9 104.8(4) . . ?
F7 C50 F8 110.3(4) . . ?
F7 C50 C46 112.7(4) . . ?
C65 C60 C61 115.2(3) . . ?
C65 C60 B1 122.5(3) . . ?
C61 C60 B1 122.1(3) . . ?
C60 C65 H65 118.8 . . ?
C60 C65 C64 122.3(4) . . ?
C64 C65 H65 118.8 . . ?
C65 C64 C67 118.6(4) . . ?
C63 C64 C65 121.1(4) . . ?
C63 C64 C67 120.3(4) . . ?
C64 C63 H63 121.0 . . ?
C64 C63 C62 118.0(3) . . ?
C62 C63 H63 121.0 . . ?
C63 C62 C61 120.5(4) . . ?
C63 C62 C66 119.6(3) . . ?
C61 C62 C66 119.8(3) . . ?
C60 C61 H61 118.6 . . ?
C62 C61 C60 122.8(3) . . ?
C62 C61 H61 118.6 . . ?
F21 C66 C62 112.9(3) . . ?
F19 C66 F21 105.5(4) . . ?
F19 C66 C62 113.6(4) . . ?
F20 C66 F21 106.3(4) . . ?
F20 C66 F19 106.3(4) . . ?
F20 C66 C62 111.7(3) . . ?
F24B C67 C64 112.6(4) . . ?
F23B C67 C64 112.7(5) . . ?
F23B C67 F24B 105.6(6) . . ?
F23B C67 F22B 108.6(6) . . ?
F22B C67 C64 112.1(4) . . ?
F22B C67 F24B 104.8(5) . . ?
F22A C67 C64 116.1(9) . . ?
F22A C67 F24A 106.0(11) . . ?
F22A C67 F23A 102.5(11) . . ?
F24A C67 C64 116.3(12) . . ?
F24A C67 F23A 97.5(11) . . ?
F23A C67 C64 116.1(7) . . ?
C57 C52 B1 122.5(3) . . ?
C53 C52 C57 116.0(3) . . ?
C53 C52 B1 121.0(3) . . ?
C52 C57 H57 119.2 . . ?
C56 C57 C52 121.6(3) . . ?
C56 C57 H57 119.2 . . ?
C57 C56 C59 119.3(3) . . ?
C55 C56 C57 121.5(3) . . ?
C55 C56 C59 119.2(3) . . ?
C56 C55 H55 121.1 . . ?
C56 C55 C54 117.8(3) . . ?
C54 C55 H55 121.1 . . ?
C55 C54 C53 120.6(3) . . ?
C55 C54 C58 119.5(3) . . ?
C53 C54 C58 119.9(3) . . ?
C52 C53 H53 118.8 . . ?
C54 C53 C52 122.5(3) . . ?
C54 C53 H53 118.8 . . ?
F14 C58 F15 106.8(3) . . ?
F14 C58 F13 107.3(3) . . ?
F14 C58 C54 112.9(3) . . ?
F15 C58 C54 112.0(3) . . ?
F13 C58 F15 104.5(3) . . ?
F13 C58 C54 112.8(3) . . ?
F18A C59 C56 113.8(4) . . ?
F18A C59 F16A 103.8(5) . . ?
F16A C59 C56 110.7(4) . . ?
F17A C59 C56 113.0(4) . . ?
F17A C59 F18A 110.4(5) . . ?
F17A C59 F16A 104.2(5) . . ?
F18B C59 C56 114.6(6) . . ?
F18B C59 F17B 103.5(8) . . ?
F16B C59 C56 117.1(5) . . ?
F16B C59 F18B 104.6(8) . . ?
F16B C59 F17B 103.7(8) . . ?
F17B C59 C56 111.8(5) . . ?
C41 C36 B1 121.7(3) . . ?
C37 C36 C41 115.5(3) . . ?
C37 C36 B1 122.6(3) . . ?
C36 C41 H41 118.9 . . ?
C36 C41 C40 122.2(4) . . ?
C40 C41 H41 118.9 . . ?
C41 C40 C43 118.7(4) . . ?
C39 C40 C41 120.8(4) . . ?
C39 C40 C43 120.5(4) . . ?
C40 C39 H39 120.9 . . ?
C40 C39 C38 118.1(4) . . ?
C38 C39 H39 120.9 . . ?
C39 C38 C37 120.7(4) . . ?
C39 C38 C42 119.2(4) . . ?
C37 C38 C42 120.0(4) . . ?
C36 C37 H37 118.7 . . ?
C38 C37 C36 122.7(3) . . ?
C38 C37 H37 118.7 . . ?
F4B C43 C40 112.2(8) . . ?
F4B C43 F5B 103.6(10) . . ?
F4B C43 F6B 114.8(14) . . ?
F5B C43 C40 110.3(8) . . ?
F6B C43 C40 112.2(12) . . ?
F6B C43 F5B 102.9(11) . . ?
F4A C43 C40 111.8(5) . . ?
F5A C43 C40 114.1(7) . . ?
F5A C43 F4A 106.9(7) . . ?
F5A C43 F6A 106.4(8) . . ?
F6A C43 C40 114.1(7) . . ?
F6A C43 F4A 102.7(7) . . ?
F3A C42 C38 115.7(5) . . ?
F3A C42 F1A 113.0(7) . . ?
F3A C42 F2A 99.8(5) . . ?
F1A C42 C38 117.5(6) . . ?
F1A C42 F2A 99.3(6) . . ?
F2A C42 C38 108.4(4) . . ?
F2B C42 C38 118.2(6) . . ?
F2B C42 F3B 95.4(7) . . ?
F3B C42 C38 108.2(4) . . ?
F1B C42 C38 113.9(7) . . ?
F1B C42 F2B 119.3(9) . . ?
F1B C42 F3B 96.1(7) . . ?
C60 B1 C44 108.8(3) . . ?
C52 B1 C44 107.1(3) . . ?
C52 B1 C60 112.7(3) . . ?
C52 B1 C36 107.7(3) . . ?
C36 B1 C44 111.8(3) . . ?
C36 B1 C60 108.7(3) . . ?

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
Co1 N2 C4 C5 178.5(3) . . . . ?
Co1 N2 C4 C3 -2.3(4) . . . . ?
Co1 N2 C20A C21A -96.0(4) . . . . ?
Co1 N2 C20A C25A 79.1(4) . . . . ?
Co1 N2 C20B C25B -91.7(11) . . . . ?
Co1 N2 C20B C21B 79.0(7) . . . . ?
Co1 N1 C2 C3 -4.6(5) . . . . ?
Co1 N1 C2 C1 169.8(4) . . . . ?
Co1 N1 C11 C16 -82.7(4) . . . . ?
Co1 N1 C11 C12 97.7(4) . . . . ?
Co1 N3 C9 C3 0.9(7) . . . . ?
Co1 N3 C9 C10A -166.4(5) . . . . ?
Co1 N3 C9 C10B 151.2(8) . . . . ?
Co1 N3 C27A C28A -106.3(4) . . . . ?
Co1 N3 C27A C32A 73.1(3) . . . . ?
Co1 N3 C27B C28B 104.4(6) . . . . ?
Co1 N3 C27B C32B -71.0(9) . . . . ?
N2 C4 C3 C9 -59.8(4) . . . . ?
N2 C4 C3 C2 61.4(4) . . . . ?
N2 C20A C21A O1A -5.5(6) . . . . ?
N2 C20A C21A C22A 175.2(5) . . . . ?
N2 C20A C25A C24A -174.9(6) . . . . ?
N2 C20B C25B C24B 171.0(10) . . . . ?
N2 C20B C21B O1B 8.6(12) . . . . ?
N2 C20B C21B C22B -171.8(8) . . . . ?
N1 C11 C16 C15 -177.5(4) . . . . ?
N1 C11 C12 C13 178.4(4) . . . . ?
N1 C11 C12 C17 1.9(6) . . . . ?
N3 C27A C28A C29A 179.4(3) . . . . ?
N3 C27A C28A C33A -2.5(6) . . . . ?
N3 C27A C32A C31A -179.4(4) . . . . ?
N3 C27B C28B C29B -176.2(7) . . . . ?
N3 C27B C28B C33B 5.4(13) . . . . ?
N3 C27B C32B C31B 174.9(10) . . . . ?
C5 C4 C3 C9 119.5(4) . . . . ?
C5 C4 C3 C2 -119.3(3) . . . . ?
C8 C5 C4 N2 0.6(6) . . . . ?
C8 C5 C4 C3 -178.6(3) . . . . ?
C6 C5 C4 N2 -120.2(5) . . . . ?
C6 C5 C4 C3 60.6(5) . . . . ?
C7 C5 C4 N2 121.6(4) . . . . ?
C7 C5 C4 C3 -57.7(4) . . . . ?
C4 N2 C20A C21A 96.2(5) . . . . ?
C4 N2 C20A C25A -88.7(5) . . . . ?
C4 N2 C20B C25B 75.5(12) . . . . ?
C4 N2 C20B C21B -113.8(7) . . . . ?
C4 C3 C9 N3 60.7(6) . . . . ?
C4 C3 C9 C10A -131.2(5) . . . . ?
C4 C3 C9 C10B -96.0(6) . . . . ?
C4 C3 C2 N1 -57.3(5) . . . . ?
C4 C3 C2 C1 127.6(4) . . . . ?
C9 N3 C27A C28A 89.2(5) . . . . ?
C9 N3 C27A C32A -91.4(5) . . . . ?
C9 N3 C27B C28B -110.6(6) . . . . ?
C9 N3 C27B C32B 74.0(8) . . . . ?
C9 C3 C2 N1 67.4(4) . . . . ?
C9 C3 C2 C1 -107.7(4) . . . . ?
C2 N1 C11 C16 88.7(4) . . . . ?
C2 N1 C11 C12 -90.9(5) . . . . ?
C2 C3 C9 N3 -64.5(6) . . . . ?
C2 C3 C9 C10A 103.6(5) . . . . ?
C2 C3 C9 C10B 138.9(6) . . . . ?
C11 N1 C2 C3 -176.7(3) . . . . ?
C11 N1 C2 C1 -2.2(6) . . . . ?
C11 C16 C15 C14 -1.8(7) . . . . ?
C11 C12 C17 C18 99.4(5) . . . . ?
C11 C12 C17 C19 -138.7(5) . . . . ?
C16 C11 C12 C13 -1.2(6) . . . . ?
C16 C11 C12 C17 -177.6(4) . . . . ?
C16 C15 C14 C13 0.7(7) . . . . ?
C15 C14 C13 C12 0.2(8) . . . . ?
C14 C13 C12 C11 0.0(7) . . . . ?
C14 C13 C12 C17 176.5(5) . . . . ?
C13 C12 C17 C18 -76.9(6) . . . . ?
C13 C12 C17 C19 45.0(6) . . . . ?
C12 C11 C16 C15 2.1(6) . . . . ?
O1A C21A C22A C23A -179.2(6) . . . . ?
C27A N3 C9 C3 165.8(4) . . . . ?
C27A N3 C9 C10A -1.6(8) . . . . ?
C27A C28A C29A C30A 0.0 . . . . ?
C27A C28A C33A C35A -110.4(7) . . . . ?
C27A C28A C33A C34A 124.3(7) . . . . ?
C28A C27A C32A C31A 0.0 . . . . ?
C28A C29A C30A C31A 0.0 . . . . ?
C29A C28A C33A C35A 67.7(7) . . . . ?
C29A C28A C33A C34A -57.5(8) . . . . ?
C29A C30A C31A C32A 0.0 . . . . ?
C30A C31A C32A C27A 0.0 . . . . ?
C32A C27A C28A C29A 0.0 . . . . ?
C32A C27A C28A C33A 178.1(5) . . . . ?
C33A C28A C29A C30A -178.2(5) . . . . ?
C20A N2 C4 C5 -15.2(7) . . . . ?
C20A N2 C4 C3 164.0(4) . . . . ?
C20A C21A C22A C23A 0.0 . . . . ?
C21A C20A C25A C24A 0.0 . . . . ?
C21A C22A C23A C24A 0.0 . . . . ?
C22A C23A C24A C25A 0.0 . . . . ?
C23A C24A C25A C20A 0.0 . . . . ?
C25A C20A C21A O1A 179.3(5) . . . . ?
C25A C20A C21A C22A 0.0 . . . . ?
C26A O1A C21A C20A 172.9(6) . . . . ?
C26A O1A C21A C22A -7.9(9) . . . . ?
C27B N3 C9 C3 -147.2(5) . . . . ?
C27B N3 C9 C10B 3.1(10) . . . . ?
C27B C28B C29B C30B 0.0 . . . . ?
C27B C28B C33B C35B 67(2) . . . . ?
C27B C28B C33B C34B -169.0(12) . . . . ?
C28B C27B C32B C31B 0.0 . . . . ?
C28B C29B C30B C31B 0.0 . . . . ?
C29B C28B C33B C35B -111.3(13) . . . . ?
C29B C28B C33B C34B 12.6(19) . . . . ?
C29B C30B C31B C32B 0.0 . . . . ?
C30B C31B C32B C27B 0.0 . . . . ?
C32B C27B C28B C29B 0.0 . . . . ?
C32B C27B C28B C33B -178.4(13) . . . . ?
C33B C28B C29B C30B 178.5(13) . . . . ?
C20B N2 C4 C5 12.1(7) . . . . ?
C20B N2 C4 C3 -168.6(5) . . . . ?
C20B C25B C24B C23B 1(2) . . . . ?
C25B C20B C21B O1B 179.6(11) . . . . ?
C25B C20B C21B C22B -0.8(15) . . . . ?
C25B C24B C23B C22B -2.9(18) . . . . ?
C24B C23B C22B C21B 3.0(16) . . . . ?
C23B C22B C21B O1B 178.3(10) . . . . ?
C23B C22B C21B C20B -1.1(13) . . . . ?
C21B C20B C25B C24B 1(2) . . . . ?
C26B O1B C21B C20B -167.0(8) . . . . ?
C26B O1B C21B C22B 13.6(15) . . . . ?
C44 C49 C48 C47 -0.5(5) . . . . ?
C44 C49 C48 C51 175.7(3) . . . . ?
C49 C44 C45 C46 0.3(5) . . . . ?
C49 C44 B1 C60 -42.7(4) . . . . ?
C49 C44 B1 C52 79.4(4) . . . . ?
C49 C44 B1 C36 -162.8(3) . . . . ?
C49 C48 C47 C46 0.5(5) . . . . ?
C49 C48 C51 F11 50.9(4) . . . . ?
C49 C48 C51 F12 -67.3(4) . . . . ?
C49 C48 C51 F10 174.6(3) . . . . ?
C48 C47 C46 C45 -0.1(5) . . . . ?
C48 C47 C46 C50 -179.3(4) . . . . ?
C47 C48 C51 F11 -132.8(4) . . . . ?
C47 C48 C51 F12 109.0(4) . . . . ?
C47 C48 C51 F10 -9.2(5) . . . . ?
C47 C46 C45 C44 -0.4(6) . . . . ?
C47 C46 C50 F9 -34.4(5) . . . . ?
C47 C46 C50 F8 -150.6(4) . . . . ?
C47 C46 C50 F7 83.8(5) . . . . ?
C45 C44 C49 C48 0.1(5) . . . . ?
C45 C44 B1 C60 144.9(3) . . . . ?
C45 C44 B1 C52 -93.0(4) . . . . ?
C45 C44 B1 C36 24.8(4) . . . . ?
C45 C46 C50 F9 146.3(4) . . . . ?
C45 C46 C50 F8 30.1(6) . . . . ?
C45 C46 C50 F7 -95.4(5) . . . . ?
C51 C48 C47 C46 -175.6(3) . . . . ?
C50 C46 C45 C44 178.9(4) . . . . ?
C60 C65 C64 C63 -1.1(6) . . . . ?
C60 C65 C64 C67 179.8(4) . . . . ?
C65 C60 C61 C62 3.9(5) . . . . ?
C65 C60 B1 C44 -101.3(4) . . . . ?
C65 C60 B1 C52 140.1(3) . . . . ?
C65 C60 B1 C36 20.7(4) . . . . ?
C65 C64 C63 C62 2.3(6) . . . . ?
C65 C64 C67 F24B -177.1(6) . . . . ?
C65 C64 C67 F23B -57.8(8) . . . . ?
C65 C64 C67 F22B 65.1(7) . . . . ?
C65 C64 C67 F22A 142.1(16) . . . . ?
C65 C64 C67 F24A -92.2(14) . . . . ?
C65 C64 C67 F23A 21.6(15) . . . . ?
C64 C63 C62 C61 -0.5(6) . . . . ?
C64 C63 C62 C66 -176.3(4) . . . . ?
C63 C64 C67 F24B 3.7(8) . . . . ?
C63 C64 C67 F23B 123.0(7) . . . . ?
C63 C64 C67 F22B -114.1(6) . . . . ?
C63 C64 C67 F22A -37.1(17) . . . . ?
C63 C64 C67 F24A 88.7(14) . . . . ?
C63 C64 C67 F23A -157.6(14) . . . . ?
C63 C62 C61 C60 -2.8(6) . . . . ?
C63 C62 C66 F21 -145.3(4) . . . . ?
C63 C62 C66 F19 -25.3(6) . . . . ?
C63 C62 C66 F20 95.0(5) . . . . ?
C61 C60 C65 C64 -2.0(5) . . . . ?
C61 C60 B1 C44 73.3(4) . . . . ?
C61 C60 B1 C52 -45.4(4) . . . . ?
C61 C60 B1 C36 -164.7(3) . . . . ?
C61 C62 C66 F21 38.8(5) . . . . ?
C61 C62 C66 F19 158.9(4) . . . . ?
C61 C62 C66 F20 -80.9(5) . . . . ?
C66 C62 C61 C60 173.0(4) . . . . ?
C67 C64 C63 C62 -178.5(4) . . . . ?
C52 C57 C56 C55 0.1(6) . . . . ?
C52 C57 C56 C59 177.9(3) . . . . ?
C57 C52 C53 C54 -1.1(5) . . . . ?
C57 C52 B1 C44 -153.1(3) . . . . ?
C57 C52 B1 C60 -33.4(4) . . . . ?
C57 C52 B1 C36 86.5(4) . . . . ?
C57 C56 C55 C54 -0.6(6) . . . . ?
C57 C56 C59 F18A -176.9(6) . . . . ?
C57 C56 C59 F16A 66.6(6) . . . . ?
C57 C56 C59 F17A -49.9(6) . . . . ?
C57 C56 C59 F18B 125.6(9) . . . . ?
C57 C56 C59 F16B 2.4(10) . . . . ?
C57 C56 C59 F17B -117.0(8) . . . . ?
C56 C55 C54 C53 0.3(5) . . . . ?
C56 C55 C54 C58 179.8(3) . . . . ?
C55 C56 C59 F18A 1.0(7) . . . . ?
C55 C56 C59 F16A -115.5(5) . . . . ?
C55 C56 C59 F17A 128.0(6) . . . . ?
C55 C56 C59 F18B -56.5(10) . . . . ?
C55 C56 C59 F16B -179.7(9) . . . . ?
C55 C56 C59 F17B 60.8(9) . . . . ?
C55 C54 C53 C52 0.7(5) . . . . ?
C55 C54 C58 F14 -26.6(5) . . . . ?
C55 C54 C58 F15 -147.2(4) . . . . ?
C55 C54 C58 F13 95.2(4) . . . . ?
C53 C52 C57 C56 0.8(5) . . . . ?
C53 C52 B1 C44 35.6(4) . . . . ?
C53 C52 B1 C60 155.3(3) . . . . ?
C53 C52 B1 C36 -84.8(4) . . . . ?
C53 C54 C58 F14 152.9(4) . . . . ?
C53 C54 C58 F15 32.3(5) . . . . ?
C53 C54 C58 F13 -85.3(4) . . . . ?
C58 C54 C53 C52 -178.8(3) . . . . ?
C59 C56 C55 C54 -178.4(4) . . . . ?
C36 C41 C40 C39 0.8(6) . . . . ?
C36 C41 C40 C43 -177.9(4) . . . . ?
C41 C36 C37 C38 0.8(5) . . . . ?
C41 C36 B1 C44 43.2(4) . . . . ?
C41 C36 B1 C60 -76.9(4) . . . . ?
C41 C36 B1 C52 160.6(3) . . . . ?
C41 C40 C39 C38 -0.1(6) . . . . ?
C41 C40 C43 F4B 175.0(16) . . . . ?
C41 C40 C43 F5B 60.1(11) . . . . ?
C41 C40 C43 F6B -54.0(12) . . . . ?
C41 C40 C43 F4A -146.5(7) . . . . ?
C41 C40 C43 F5A 92.1(12) . . . . ?
C41 C40 C43 F6A -30.5(9) . . . . ?
C40 C39 C38 C37 -0.3(6) . . . . ?
C40 C39 C38 C42 179.6(4) . . . . ?
C39 C40 C43 F4B -3.7(18) . . . . ?
C39 C40 C43 F5B -118.6(10) . . . . ?
C39 C40 C43 F6B 127.3(12) . . . . ?
C39 C40 C43 F4A 34.8(9) . . . . ?
C39 C40 C43 F5A -86.6(12) . . . . ?
C39 C40 C43 F6A 150.8(8) . . . . ?
C39 C38 C37 C36 -0.1(6) . . . . ?
C39 C38 C42 F3A -51.1(8) . . . . ?
C39 C38 C42 F1A 171.3(7) . . . . ?
C39 C38 C42 F2A 59.9(6) . . . . ?
C39 C38 C42 F2B -14.2(10) . . . . ?
C39 C38 C42 F3B -120.9(6) . . . . ?
C39 C38 C42 F1B 133.5(8) . . . . ?
C37 C36 C41 C40 -1.1(5) . . . . ?
C37 C36 B1 C44 -142.0(3) . . . . ?
C37 C36 B1 C60 97.9(4) . . . . ?
C37 C36 B1 C52 -24.6(4) . . . . ?
C37 C38 C42 F3A 128.8(7) . . . . ?
C37 C38 C42 F1A -8.8(8) . . . . ?
C37 C38 C42 F2A -120.2(5) . . . . ?
C37 C38 C42 F2B 165.7(8) . . . . ?
C37 C38 C42 F3B 58.9(6) . . . . ?
C37 C38 C42 F1B -46.6(9) . . . . ?
C43 C40 C39 C38 178.6(4) . . . . ?
C42 C38 C37 C36 180.0(4) . . . . ?
B1 C44 C49 C48 -172.8(3) . . . . ?
B1 C44 C45 C46 173.1(3) . . . . ?
B1 C60 C65 C64 172.9(4) . . . . ?
B1 C60 C61 C62 -171.0(3) . . . . ?
B1 C52 C57 C56 -171.0(3) . . . . ?
B1 C52 C53 C54 170.7(3) . . . . ?
B1 C36 C41 C40 174.0(3) . . . . ?
B1 C36 C37 C38 -174.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ofm4
_database_code_depnum_ccdc_archive 'CCDC 1055722'
_audit_update_record             
;
2015-03-23 deposited with the CCDC.
2015-05-15 downloaded from the CCDC.
;
_audit_creation_date             2014-11-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C66 H82 Br2 Co2 N6 O2, 2(C32 H12 B F24), C2 H4 Cl2'
_chemical_formula_sum            'C132 H110 B2 Br2 Cl2 Co2 F48 N6 O2'
_chemical_formula_weight         3094.45
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C132 H106 N6 O2 F48 Cl2 Co2 Br2 B2'
_chemical_oxdiff_usercomment     'brown crystal 0.1 0.1 0.'
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                   12.6292(4)
_cell_length_b                   16.5399(5)
_cell_length_c                   16.5440(6)
_cell_angle_alpha                77.217(3)
_cell_angle_beta                 76.631(3)
_cell_angle_gamma                85.363(3)
_cell_volume                     3277.2(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9243
_cell_measurement_temperature    99.90(14)
_cell_measurement_theta_max      27.3192
_cell_measurement_theta_min      2.9730
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.026
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.849
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19773
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.849
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.379
_diffrn_reflns_theta_min         2.979
_diffrn_ambient_temperature      99.90(14)
_diffrn_detector_area_resol_mean 8.3367
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.849
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -58.00   50.00   1.0000   17.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.4693   77.0000 -150.0000 108

#__ type_ start__ end____ width___ exp.time_
  2 omega  -12.00  103.00   1.0000   17.0000
omega____ theta____ kappa____ phi______ frames
    -       19.8755   77.0000  -30.0000 115

#__ type_ start__ end____ width___ exp.time_
  3 omega    9.00   35.00   1.0000   17.0000
omega____ theta____ kappa____ phi______ frames
    -       19.8755   77.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
  4 omega  -11.00  101.00   1.0000   17.0000
omega____ theta____ kappa____ phi______ frames
    -       19.8755   77.0000   90.0000 112
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0397307000
_diffrn_orient_matrix_UB_12      0.0302266000
_diffrn_orient_matrix_UB_13      -0.0203736000
_diffrn_orient_matrix_UB_21      0.0282994000
_diffrn_orient_matrix_UB_22      -0.0136616000
_diffrn_orient_matrix_UB_23      0.0331909000
_diffrn_orient_matrix_UB_31      0.0309256000
_diffrn_orient_matrix_UB_32      -0.0289019000
_diffrn_orient_matrix_UB_33      -0.0226680000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10227
_reflns_number_total             12632
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_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 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_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         1.624
_refine_diff_density_min         -0.967
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     905
_refine_ls_number_reflns         12632
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0518
_refine_ls_restrained_S_all      1.080
_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)+(0.0919P)²+4.6358P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1533
_refine_ls_wR_factor_ref         0.1671
_refine_special_details          ?
_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. Restrained distances
 F23A-C65 \\sim C65-F22A \\sim F24A-C65 \\sim C65-F23A \\sim F22A-C65 \\sim
C65-F24A
 with sigma of 0.02
 F24A-F23A \\sim F23A-F22A \\sim F23A-F22A \\sim F22A-F24A \\sim F22A-F24A
\\sim F24A-F23A
 with sigma of 0.02
 F24B-C65 \\sim C65-F23B \\sim F23B-C65 \\sim C65-F22B \\sim F22B-C65 \\sim
C65-F24B
 with sigma of 0.02
 F24B-F23B \\sim F23B-F22B \\sim F23B-F22B \\sim F22B-F24B \\sim F22B-F24B
\\sim F24B-F23B
 with sigma of 0.02
 F17B-C57 \\sim C57-F16B \\sim F16B-C57 \\sim C57-F18B \\sim F18B-C57 \\sim
C57-F17B
 with sigma of 0.02
 F17B-F16B \\sim F16B-F18B \\sim F16B-F18B \\sim F18B-F17B \\sim F18B-F17B
\\sim F17B-F16B
 with sigma of 0.02
 F17A-C57 \\sim C57-F16A \\sim F16A-C57 \\sim C57-F18A \\sim F18A-C57 \\sim
C57-F17A
 with sigma of 0.02
 F17A-F16A \\sim F16A-F18A \\sim F16A-F18A \\sim F18A-F17A \\sim F18A-F17A
\\sim F17A-F16A
 with sigma of 0.02
 F13B-C56 \\sim C56-F15B \\sim F15B-C56 \\sim C56-F14B \\sim F14B-C56 \\sim
C56-F13B
 with sigma of 0.02
 F13B-F15B \\sim F15B-F14B \\sim F15B-F14B \\sim F14B-F13B \\sim F14B-F13B
\\sim F13B-F15B
 with sigma of 0.02
 F13A-C56 \\sim C56-F15A \\sim F15A-C56 \\sim C56-F14A \\sim F14A-C56 \\sim
C56-F13A
 with sigma of 0.02
 F13A-F15A \\sim F15A-F14A \\sim F15A-F14A \\sim F14A-F13A \\sim F14A-F13A
\\sim F13A-F15A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(F24A) = Uanis(F24B) = Uanis(F23A) = Uanis(F23B) = Uanis(F22A) =
Uanis(F22B) = Uanis(C65)
Uanis(F14B) = Uanis(F14A) = Uanis(F13A) = Uanis(F13B) = Uanis(C56) =
Uanis(F15A) = Uanis(F15B)
4. Rigid body (RIGU) restrains
 F18A, F18B, C57, F17A, F17B, F16A, F16B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(F24B)=Sof(F23B)=Sof(F22B)=1-FVAR(1)
 Sof(F22A)=Sof(F24A)=Sof(F23A)=FVAR(1)
 Sof(F17A)=Sof(F18A)=Sof(F16A)=1-FVAR(2)
 Sof(F17B)=Sof(F18B)=Sof(F16B)=FVAR(2)
 Sof(F14A)=Sof(F13A)=Sof(F15A)=1-FVAR(3)
 Sof(F15B)=Sof(F13B)=Sof(F14B)=FVAR(3)
6.a Ternary CH refined with riding coordinates:
 C3(H3)
6.b Secondary CH2 refined with riding coordinates:
 C66(H66A,H66B)
6.c Aromatic/amide H refined with riding coordinates:
 C55(H55), C39(H39), C43(H43), C47(H47), C63(H63), C53(H53), C35(H35),
 C51(H51), C59(H59), C61(H61), C37(H37), C14(H14), C32(H32), C21(H21), C30(H30),
  C45(H45), C13(H13), C29(H29), C31(H31), C15(H15), C23(H23), C22(H22)
6.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C8(H8A,H8B,H8C), C33(H33A,H33B,H33C), C10(H10A,H10B,H10C),
 C1(H1A,H1B,H1C), C26(H26A,H26B,H26C), C25(H25A,H25B,H25C), C9(H9A,H9B,H9C),
 C18(H18A,H18B,H18C), C17(H17A,H17B,H17C)
;
_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_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
Br1 Br 0.48068(3) 0.44965(2) 0.42648(2) 0.02039(12) Uani 1 1 d . . . . .
Co1 Co 0.42411(4) 0.42061(3) 0.58355(3) 0.01329(13) Uani 1 1 d . . . . .
F11 F 0.44295(19) 0.04212(15) 0.71451(16) 0.0317(5) Uani 1 1 d . . . . .
F10 F 0.5148(2) -0.02673(15) 0.61860(15) 0.0319(6) Uani 1 1 d . . . . .
F21 F 1.22505(18) -0.24751(15) 0.88073(16) 0.0304(5) Uani 1 1 d . . . . .
F12 F 0.6062(2) 0.06580(14) 0.64268(17) 0.0350(6) Uani 1 1 d . . . . .
F9 F 0.37076(18) -0.18240(17) 0.96215(16) 0.0361(6) Uani 1 1 d . . . . .
F1 F 0.9616(2) -0.22582(15) 0.49090(16) 0.0359(6) Uani 1 1 d . . . . .
F6 F 1.2483(2) -0.00389(17) 0.66366(19) 0.0434(7) Uani 1 1 d . . . . .
F19 F 1.1447(2) -0.29027(18) 1.01149(16) 0.0374(6) Uani 1 1 d . . . . .
F20 F 1.21357(18) -0.37811(14) 0.93404(16) 0.0305(5) Uani 1 1 d . . . . .
F2 F 0.8647(2) -0.11363(16) 0.47832(16) 0.0350(6) Uani 1 1 d . . . . .
F15B F 0.7888(5) 0.1903(4) 0.7569(4) 0.0313(5) Uani 0.578(5) 1 d . . P A 1
F7 F 0.4538(2) -0.29051(16) 0.92474(17) 0.0400(6) Uani 1 1 d . . . . .
F4 F 1.3012(2) -0.0359(2) 0.54219(17) 0.0457(7) Uani 1 1 d . . . . .
O1 O 0.3785(2) 0.55000(16) 0.75516(17) 0.0252(6) Uani 1 1 d . . . . .
F8 F 0.5065(2) -0.23739(18) 1.01512(15) 0.0374(6) Uani 1 1 d . . . . .
F5 F 1.2989(2) -0.12875(17) 0.6554(2) 0.0497(8) Uani 1 1 d . . . . .
F3 F 1.0316(2) -0.1133(2) 0.41144(15) 0.0472(7) Uani 1 1 d . . . . .
F17B F 0.7336(6) -0.0784(7) 1.1204(5) 0.0355(19) Uani 0.67(3) 1 d . . P B 1
F18B F 0.7988(14) 0.0371(4) 1.1203(5) 0.048(3) Uani 0.67(3) 1 d . . P B 1
N3 N 0.3357(2) 0.31494(17) 0.58094(18) 0.0130(6) Uani 1 1 d . . . . .
F16B F 0.9032(7) -0.0723(9) 1.1133(8) 0.040(2) Uani 0.67(3) 1 d . . P B 1
F22A F 0.9108(4) -0.5199(3) 0.8981(3) 0.0338(5) Uani 0.613(5) 1 d . . P C 1
N2 N 0.5117(2) 0.33978(18) 0.66113(18) 0.0154(6) Uani 1 1 d . . . . .
F13B F 0.9589(4) 0.1941(3) 0.7498(3) 0.0313(5) Uani 0.578(5) 1 d . . P A 1
C55 C 0.8534(3) -0.0723(2) 0.9449(2) 0.0175(7) Uani 1 1 d . . . . .
H55 H 0.8516 -0.1268 0.9754 0.021 Uiso 1 1 calc R . . . .
C39 C 1.0517(3) -0.0874(2) 0.7000(2) 0.0184(7) Uani 1 1 d . . . . .
H39 H 1.0715 -0.0735 0.7459 0.022 Uiso 1 1 calc R . . . .
C43 C 0.6576(3) -0.1737(2) 0.8678(2) 0.0165(7) Uani 1 1 d . . . . .
H43 H 0.6825 -0.2122 0.9100 0.020 Uiso 1 1 calc R . . . .
C3 C 0.3350(3) 0.2834(2) 0.7307(2) 0.0147(7) Uani 1 1 d . . . . .
H3 H 0.3078 0.2383 0.7788 0.018 Uiso 1 1 calc R . . . .
C2 C 0.3033(3) 0.2660(2) 0.6522(2) 0.0144(7) Uani 1 1 d . . . . .
N1 N 0.3012(2) 0.43025(17) 0.69384(18) 0.0146(6) Uani 1 1 d . . . . .
C36 C 0.9969(3) -0.1237(2) 0.5600(2) 0.0188(7) Uani 1 1 d . . . . .
C47 C 0.6903(3) -0.0697(2) 0.7416(2) 0.0170(7) Uani 1 1 d . . . . .
H47 H 0.7376 -0.0373 0.6968 0.020 Uiso 1 1 calc R . . . .
C63 C 0.8649(3) -0.2957(2) 0.8472(2) 0.0178(7) Uani 1 1 d . . . . .
H63 H 0.8027 -0.2941 0.8258 0.021 Uiso 1 1 calc R . . . .
F24A F 0.7583(4) -0.4576(3) 0.9349(3) 0.0338(5) Uani 0.613(5) 1 d . . P C 1
C50 C 0.8687(3) -0.0575(2) 0.8565(2) 0.0163(7) Uani 1 1 d . . . . .
C44 C 0.5456(3) -0.1643(2) 0.8720(2) 0.0187(7) Uani 1 1 d . . . . .
C53 C 0.8422(3) 0.0744(2) 0.9457(2) 0.0193(8) Uani 1 1 d . . . . .
H53 H 0.8329 0.1176 0.9747 0.023 Uiso 1 1 calc R . . . .
C65 C 0.8575(4) -0.4490(3) 0.8750(3) 0.0338(5) Uani 1 1 d . . . . .
C35 C 0.9206(3) -0.1305(2) 0.6371(2) 0.0172(7) Uani 1 1 d . . . . .
H35 H 0.8510 -0.1476 0.6406 0.021 Uiso 1 1 calc R . . . .
C6 C 0.2799(3) 0.3652(2) 0.7526(2) 0.0156(7) Uani 1 1 d . . . . .
C12 C 0.2461(3) 0.3521(2) 0.4608(2) 0.0206(8) Uani 1 1 d . . . . .
C60 C 1.0523(3) -0.3042(2) 0.9064(2) 0.0169(7) Uani 1 1 d . . . . .
C41 C 1.2439(3) -0.0625(2) 0.6212(3) 0.0242(8) Uani 1 1 d . . . . .
C54 C 0.8409(3) -0.0080(2) 0.9891(2) 0.0189(7) Uani 1 1 d . . . . .
C51 C 0.8714(3) 0.0260(2) 0.8146(2) 0.0175(7) Uani 1 1 d . . . . .
H51 H 0.8827 0.0389 0.7557 0.021 Uiso 1 1 calc R . . . .
F23A F 0.8319(4) -0.4490(3) 0.8025(3) 0.0338(5) Uani 0.613(5) 1 d . . P C 1
C42 C 0.7335(3) -0.1270(2) 0.8020(2) 0.0158(7) Uani 1 1 d . . . . .
C59 C 1.0028(3) -0.2280(2) 0.8801(2) 0.0167(7) Uani 1 1 d . . . . .
H59 H 1.0337 -0.1800 0.8835 0.020 Uiso 1 1 calc R . . . .
C11 C 0.3175(3) 0.2983(2) 0.5030(2) 0.0167(7) Uani 1 1 d . . . . .
C61 C 1.0067(3) -0.3779(2) 0.9063(2) 0.0183(7) Uani 1 1 d . . . . .
H61 H 1.0388 -0.4290 0.9255 0.022 Uiso 1 1 calc R . . . .
C5 C 0.5092(3) 0.2171(2) 0.7774(2) 0.0195(8) Uani 1 1 d . . . . .
H5A H 0.5870 0.2176 0.7590 0.029 Uiso 1 1 calc GR . . . .
H5B H 0.4840 0.1642 0.7764 0.029 Uiso 1 1 calc GR . . . .
H5C H 0.4883 0.2267 0.8341 0.029 Uiso 1 1 calc GR . . . .
C57 C 0.8218(3) -0.0286(2) 1.0838(2) 0.0255(8) Uani 1 1 d . . . . .
C27 C 0.2454(3) 0.5106(2) 0.6958(2) 0.0184(7) Uani 1 1 d . . . . .
C16 C 0.3766(3) 0.2340(2) 0.4676(2) 0.0202(8) Uani 1 1 d . . . . .
C37 C 1.1027(3) -0.1004(2) 0.5528(2) 0.0212(8) Uani 1 1 d . . . . .
H37 H 1.1540 -0.0968 0.5019 0.025 Uiso 1 1 calc R . . . .
C24 C 0.6609(3) 0.3863(2) 0.7104(3) 0.0253(8) Uani 1 1 d . . . . .
F14B F 0.8434(5) 0.2355(2) 0.8520(3) 0.0313(5) Uani 0.578(5) 1 d . . P A 1
C14 C 0.2999(4) 0.2820(3) 0.3437(2) 0.0286(9) Uani 1 1 d . . . . .
H14 H 0.2961 0.2777 0.2893 0.034 Uiso 1 1 calc R . . . .
C46 C 0.5783(3) -0.0593(2) 0.7460(2) 0.0181(7) Uani 1 1 d . . . . .
C48 C 0.4698(3) -0.2181(3) 0.9430(3) 0.0247(8) Uani 1 1 d . . . . .
B1 B 0.8634(3) -0.1300(2) 0.8042(2) 0.0149(8) Uani 1 1 d . . . . .
C52 C 0.8577(3) 0.0901(2) 0.8581(2) 0.0206(8) Uani 1 1 d . . . . .
C32 C 0.1501(3) 0.5263(2) 0.6663(2) 0.0248(8) Uani 1 1 d . . . . .
H32 H 0.1210 0.4847 0.6491 0.030 Uiso 1 1 calc R . . . .
C21 C 0.8114(3) 0.3383(3) 0.5760(3) 0.0352(11) Uani 1 1 d . . . . .
H21 H 0.8624 0.3227 0.5313 0.042 Uiso 1 1 calc R . . . .
C8 C 0.2697(4) 0.3059(3) 0.9076(2) 0.0309(10) Uani 1 1 d . . . . .
H8A H 0.2873 0.2510 0.8972 0.046 Uiso 1 1 calc GR . . . .
H8B H 0.2260 0.3025 0.9640 0.046 Uiso 1 1 calc GR . . . .
H8C H 0.3357 0.3337 0.9022 0.046 Uiso 1 1 calc GR . . . .
C34 C 0.9454(3) -0.1121(2) 0.7096(2) 0.0165(7) Uani 1 1 d . . . . .
C33 C 0.4372(4) 0.6157(3) 0.7687(3) 0.0389(11) Uani 1 1 d . . . . .
H33A H 0.4540 0.6570 0.7172 0.058 Uiso 1 1 calc GR . . . .
H33B H 0.5036 0.5931 0.7849 0.058 Uiso 1 1 calc GR . . . .
H33C H 0.3931 0.6403 0.8130 0.058 Uiso 1 1 calc GR . . . .
C10 C 0.1064(4) 0.3071(3) 0.8436(3) 0.0342(10) Uani 1 1 d . . . . .
H10A H 0.0697 0.3367 0.8006 0.051 Uiso 1 1 calc GR . . . .
H10B H 0.0575 0.3015 0.8983 0.051 Uiso 1 1 calc GR . . . .
H10C H 0.1296 0.2531 0.8327 0.051 Uiso 1 1 calc GR . . . .
C28 C 0.2901(3) 0.5731(2) 0.7213(2) 0.0215(8) Uani 1 1 d . . . . .
C62 C 0.9114(3) -0.3726(2) 0.8764(2) 0.0181(7) Uani 1 1 d . . . . .
C19 C 0.6277(3) 0.3490(2) 0.6523(2) 0.0197(8) Uani 1 1 d . . . . .
C49 C 0.5365(3) 0.0043(2) 0.6806(3) 0.0219(8) Uani 1 1 d . . . . .
C40 C 0.9640(3) -0.1435(2) 0.4856(2) 0.0253(8) Uani 1 1 d . . . . .
C30 C 0.1423(4) 0.6662(3) 0.6863(3) 0.0342(11) Uani 1 1 d . . . . .
H30 H 0.1082 0.7184 0.6831 0.041 Uiso 1 1 calc R . . . .
C64 C 1.1583(3) -0.3056(2) 0.9334(2) 0.0216(8) Uani 1 1 d . . . . .
C7 C 0.2058(3) 0.3551(2) 0.8423(2) 0.0207(8) Uani 1 1 d . . . . .
C56 C 0.8560(3) 0.1776(2) 0.8074(3) 0.0313(5) Uani 1 1 d . . . . .
C45 C 0.5052(3) -0.1072(2) 0.8108(2) 0.0198(8) Uani 1 1 d . . . . .
H45 H 0.4307 -0.1011 0.8132 0.024 Uiso 1 1 calc R . . . .
C1 C 0.2368(3) 0.1913(2) 0.6672(2) 0.0200(8) Uani 1 1 d . . . . .
H1A H 0.2177 0.1876 0.6153 0.030 Uiso 1 1 calc GR . . . .
H1B H 0.1717 0.1959 0.7097 0.030 Uiso 1 1 calc GR . . . .
H1C H 0.2782 0.1424 0.6864 0.030 Uiso 1 1 calc GR . . . .
C13 C 0.2382(3) 0.3432(3) 0.3811(3) 0.0269(9) Uani 1 1 d . . . . .
H13 H 0.1913 0.3783 0.3523 0.032 Uiso 1 1 calc R . . . .
C58 C 0.9074(3) -0.2209(2) 0.8486(2) 0.0149(7) Uani 1 1 d . . . . .
C26 C 0.5819(4) 0.4111(3) 0.7849(3) 0.0351(10) Uani 1 1 d . . . . .
H26A H 0.5163 0.4341 0.7678 0.053 Uiso 1 1 calc GR . . . .
H26B H 0.6140 0.4517 0.8045 0.053 Uiso 1 1 calc GR . . . .
H26C H 0.5651 0.3631 0.8300 0.053 Uiso 1 1 calc GR . . . .
C29 C 0.2381(4) 0.6512(2) 0.7152(3) 0.0295(9) Uani 1 1 d . . . . .
H29 H 0.2680 0.6935 0.7306 0.035 Uiso 1 1 calc R . . . .
C20 C 0.7015(3) 0.3234(2) 0.5852(3) 0.0243(8) Uani 1 1 d . . . . .
C4 C 0.4595(3) 0.2838(2) 0.7191(2) 0.0148(7) Uani 1 1 d . . . . .
C31 C 0.0969(4) 0.6044(3) 0.6622(3) 0.0338(10) Uani 1 1 d . . . . .
H31 H 0.0321 0.6145 0.6435 0.041 Uiso 1 1 calc R . . . .
C38 C 1.1292(3) -0.0828(2) 0.6238(2) 0.0191(8) Uani 1 1 d . . . . .
C15 C 0.3664(3) 0.2279(2) 0.3869(2) 0.0261(9) Uani 1 1 d . . . . .
H15 H 0.4055 0.1863 0.3619 0.031 Uiso 1 1 calc R . . . .
C25 C 0.6662(3) 0.2782(3) 0.5270(3) 0.0301(9) Uani 1 1 d . . . . .
H25A H 0.7254 0.2746 0.4795 0.045 Uiso 1 1 calc GR . . . .
H25B H 0.6054 0.3077 0.5069 0.045 Uiso 1 1 calc GR . . . .
H25C H 0.6451 0.2233 0.5573 0.045 Uiso 1 1 calc GR . . . .
C23 C 0.7718(4) 0.3990(3) 0.6980(3) 0.0349(11) Uani 1 1 d . . . . .
H23 H 0.7961 0.4238 0.7354 0.042 Uiso 1 1 calc R . . . .
C9 C 0.1659(4) 0.4372(2) 0.8712(2) 0.0280(9) Uani 1 1 d . . . . .
H9A H 0.2275 0.4696 0.8669 0.042 Uiso 1 1 calc GR . . . .
H9B H 0.1256 0.4252 0.9290 0.042 Uiso 1 1 calc GR . . . .
H9C H 0.1199 0.4678 0.8355 0.042 Uiso 1 1 calc GR . . . .
C18 C 0.4465(4) 0.1703(2) 0.5129(3) 0.0275(9) Uani 1 1 d . . . . .
H18A H 0.4626 0.1900 0.5590 0.041 Uiso 1 1 calc GR . . . .
H18B H 0.5131 0.1609 0.4738 0.041 Uiso 1 1 calc GR . . . .
H18C H 0.4084 0.1194 0.5347 0.041 Uiso 1 1 calc GR . . . .
C17 C 0.1791(3) 0.4167(3) 0.5022(3) 0.0284(9) Uani 1 1 d . . . . .
H17A H 0.1386 0.3910 0.5573 0.043 Uiso 1 1 calc GR . . . .
H17B H 0.1295 0.4438 0.4678 0.043 Uiso 1 1 calc GR . . . .
H17C H 0.2260 0.4569 0.5081 0.043 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.57308(13) 0.04327(9) 0.92194(9) 0.0570(4) Uani 1 1 d . . . . .
C22 C 0.8458(3) 0.3756(3) 0.6317(3) 0.0402(12) Uani 1 1 d . . . . .
H22 H 0.9194 0.3850 0.6242 0.048 Uiso 1 1 calc R . . . .
C66 C 0.5548(8) -0.0178(7) 1.0190(7) 0.117(3) Uani 1 1 d . . . . .
H66A H 0.5897 0.0084 1.0526 0.140 Uiso 1 1 calc R . . . .
H66B H 0.5951 -0.0694 1.0131 0.140 Uiso 1 1 calc R . . . .
F24B F 0.7518(5) -0.4444(4) 0.8954(5) 0.0338(5) Uani 0.387(5) 1 d . . P C 2
F23B F 0.8874(7) -0.4651(4) 0.7933(4) 0.0338(5) Uani 0.387(5) 1 d . . P C 2
F22B F 0.8945(7) -0.5165(5) 0.9239(5) 0.0338(5) Uani 0.387(5) 1 d . . P C 2
F17A F 0.7213(10) -0.045(2) 1.1203(12) 0.052(4) Uani 0.33(3) 1 d . . P B 2
F18A F 0.852(2) 0.0336(9) 1.1140(11) 0.041(4) Uani 0.33(3) 1 d . . P B 2
F16A F 0.8834(19) -0.0940(10) 1.1116(17) 0.036(4) Uani 0.33(3) 1 d . . P B 2
F14A F 0.7867(6) 0.2287(3) 0.8556(4) 0.0313(5) Uani 0.422(5) 1 d . . P A 2
F13A F 0.9495(5) 0.2116(4) 0.7803(4) 0.0313(5) Uani 0.422(5) 1 d . . P A 2
F15A F 0.8068(7) 0.1831(5) 0.7398(5) 0.0313(5) Uani 0.422(5) 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 2.4777(6) . ?
Br1 Co1 2.4991(6) 2_666 ?
Co1 Br1 2.4992(6) 2_666 ?
Co1 N3 2.162(3) . ?
Co1 N2 2.077(3) . ?
Co1 N1 2.132(3) . ?
F11 C49 1.353(4) . ?
F10 C49 1.333(4) . ?
F21 C64 1.347(4) . ?
F12 C49 1.345(5) . ?
F9 C48 1.339(5) . ?
F1 C40 1.346(5) . ?
F6 C41 1.329(5) . ?
F19 C64 1.340(4) . ?
F20 C64 1.338(4) . ?
F2 C40 1.332(5) . ?
F15B C56 1.297(7) . ?
F7 C48 1.339(5) . ?
F4 C41 1.336(5) . ?
O1 C33 1.447(5) . ?
O1 C28 1.353(5) . ?
F8 C48 1.343(5) . ?
F5 C41 1.337(5) . ?
F3 C40 1.341(5) . ?
F17B C57 1.378(7) . ?
F18B C57 1.336(6) . ?
N3 C2 1.273(4) . ?
N3 C11 1.448(4) . ?
F16B C57 1.330(8) . ?
F22A C65 1.329(6) . ?
N2 C19 1.456(5) . ?
N2 C4 1.274(5) . ?
F13B C56 1.428(6) . ?
C55 C50 1.399(5) . ?
C55 C54 1.397(5) . ?
C39 C34 1.399(5) . ?
C39 C38 1.397(5) . ?
C43 C44 1.397(5) . ?
C43 C42 1.402(5) . ?
C3 C2 1.535(5) . ?
C3 C6 1.546(5) . ?
C3 C4 1.540(5) . ?
C2 C1 1.494(5) . ?
N1 C6 1.280(5) . ?
N1 C27 1.456(4) . ?
C36 C35 1.398(5) . ?
C36 C37 1.391(5) . ?
C36 C40 1.495(5) . ?
C47 C42 1.394(5) . ?
C47 C46 1.398(5) . ?
C63 C62 1.391(5) . ?
C63 C58 1.394(5) . ?
F24A C65 1.402(6) . ?
C50 C51 1.401(5) . ?
C50 B1 1.640(5) . ?
C44 C48 1.498(5) . ?
C44 C45 1.384(5) . ?
C53 C54 1.392(5) . ?
C53 C52 1.384(5) . ?
C65 F23A 1.313(6) . ?
C65 C62 1.490(6) . ?
C65 F24B 1.299(7) . ?
C65 F23B 1.394(8) . ?
C65 F22B 1.345(8) . ?
C35 C34 1.406(5) . ?
C6 C7 1.543(5) . ?
C12 C11 1.407(5) . ?
C12 C13 1.386(5) . ?
C12 C17 1.496(5) . ?
C60 C59 1.387(5) . ?
C60 C61 1.390(5) . ?
C60 C64 1.504(5) . ?
C41 C38 1.502(5) . ?
C54 C57 1.495(5) . ?
C51 C52 1.387(5) . ?
C42 B1 1.646(5) . ?
C59 C58 1.406(5) . ?
C11 C16 1.405(5) . ?
C61 C62 1.393(5) . ?
C5 C4 1.495(5) . ?
C57 F17A 1.294(12) . ?
C57 F18A 1.351(11) . ?
C57 F16A 1.339(13) . ?
C27 C32 1.385(6) . ?
C27 C28 1.402(5) . ?
C16 C15 1.396(5) . ?
C16 C18 1.502(5) . ?
C37 C38 1.387(5) . ?
C24 C19 1.403(6) . ?
C24 C26 1.508(6) . ?
C24 C23 1.394(6) . ?
F14B C56 1.313(6) . ?
C14 C13 1.394(6) . ?
C14 C15 1.375(6) . ?
C46 C49 1.493(5) . ?
C46 C45 1.383(5) . ?
B1 C34 1.644(5) . ?
B1 C58 1.635(5) . ?
C52 C56 1.505(5) . ?
C32 C31 1.401(6) . ?
C21 C20 1.397(6) . ?
C21 C22 1.378(7) . ?
C8 C7 1.546(6) . ?
C10 C7 1.532(6) . ?
C28 C29 1.394(5) . ?
C19 C20 1.394(6) . ?
C30 C29 1.386(7) . ?
C30 C31 1.383(7) . ?
C7 C9 1.546(5) . ?
C56 F14A 1.405(7) . ?
C56 F13A 1.290(7) . ?
C56 F15A 1.383(9) . ?
C20 C25 1.503(6) . ?
C23 C22 1.372(7) . ?
Cl1 C66 1.673(10) . ?
Cl1 C66 1.715(11) 2_657 ?
C66 Cl1 1.715(11) 2_657 ?

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 94.544(18) . 2_666 ?
Br1 Co1 Br1 85.455(19) . 2_666 ?
N3 Co1 Br1 90.06(8) . . ?
N3 Co1 Br1 174.15(8) . 2_666 ?
N2 Co1 Br1 122.55(8) . . ?
N2 Co1 Br1 97.95(8) . 2_666 ?
N2 Co1 N3 87.63(11) . . ?
N2 Co1 N1 88.64(11) . . ?
N1 Co1 Br1 148.20(8) . . ?
N1 Co1 Br1 97.05(8) . 2_666 ?
N1 Co1 N3 84.79(11) . . ?
C28 O1 C33 116.8(3) . . ?
C2 N3 Co1 115.9(2) . . ?
C2 N3 C11 121.4(3) . . ?
C11 N3 Co1 122.6(2) . . ?
C19 N2 Co1 121.3(2) . . ?
C4 N2 Co1 117.7(2) . . ?
C4 N2 C19 120.9(3) . . ?
C54 C55 C50 122.3(3) . . ?
C38 C39 C34 122.2(3) . . ?
C44 C43 C42 122.2(3) . . ?
C2 C3 C6 110.9(3) . . ?
C2 C3 C4 111.4(3) . . ?
C4 C3 C6 111.6(3) . . ?
N3 C2 C3 118.4(3) . . ?
N3 C2 C1 125.8(3) . . ?
C1 C2 C3 115.8(3) . . ?
C6 N1 Co1 118.2(2) . . ?
C6 N1 C27 124.7(3) . . ?
C27 N1 Co1 117.2(2) . . ?
C35 C36 C40 119.0(3) . . ?
C37 C36 C35 120.7(3) . . ?
C37 C36 C40 120.3(3) . . ?
C42 C47 C46 122.3(3) . . ?
C62 C63 C58 122.9(3) . . ?
C55 C50 C51 115.8(3) . . ?
C55 C50 B1 123.5(3) . . ?
C51 C50 B1 119.9(3) . . ?
C43 C44 C48 119.0(3) . . ?
C45 C44 C43 120.6(3) . . ?
C45 C44 C48 120.4(3) . . ?
C52 C53 C54 117.9(3) . . ?
F22A C65 F24A 102.8(4) . . ?
F22A C65 C62 115.3(4) . . ?
F24A C65 C62 110.1(4) . . ?
F23A C65 F22A 108.4(4) . . ?
F23A C65 F24A 104.8(4) . . ?
F23A C65 C62 114.3(4) . . ?
F24B C65 C62 114.2(4) . . ?
F24B C65 F23B 107.5(5) . . ?
F24B C65 F22B 109.9(5) . . ?
F23B C65 C62 109.0(4) . . ?
F22B C65 C62 111.6(5) . . ?
F22B C65 F23B 104.0(5) . . ?
C36 C35 C34 122.2(3) . . ?
N1 C6 C3 115.7(3) . . ?
N1 C6 C7 129.9(3) . . ?
C7 C6 C3 114.4(3) . . ?
C11 C12 C17 120.3(3) . . ?
C13 C12 C11 118.7(4) . . ?
C13 C12 C17 121.0(4) . . ?
C59 C60 C61 121.2(3) . . ?
C59 C60 C64 118.5(3) . . ?
C61 C60 C64 120.3(3) . . ?
F6 C41 F4 106.5(3) . . ?
F6 C41 F5 106.5(3) . . ?
F6 C41 C38 112.6(3) . . ?
F4 C41 F5 106.4(3) . . ?
F4 C41 C38 112.8(3) . . ?
F5 C41 C38 111.6(3) . . ?
C55 C54 C57 119.2(3) . . ?
C53 C54 C55 120.5(3) . . ?
C53 C54 C57 120.3(3) . . ?
C52 C51 C50 122.2(3) . . ?
C43 C42 B1 121.6(3) . . ?
C47 C42 C43 115.8(3) . . ?
C47 C42 B1 122.0(3) . . ?
C60 C59 C58 122.2(3) . . ?
C12 C11 N3 118.2(3) . . ?
C16 C11 N3 120.3(3) . . ?
C16 C11 C12 121.4(3) . . ?
C60 C61 C62 117.7(3) . . ?
F17B C57 C54 112.1(4) . . ?
F18B C57 F17B 104.0(5) . . ?
F18B C57 C54 114.3(5) . . ?
F16B C57 F17B 103.4(6) . . ?
F16B C57 F18B 108.0(6) . . ?
F16B C57 C54 113.9(6) . . ?
F17A C57 C54 112.9(10) . . ?
F17A C57 F18A 108.3(9) . . ?
F17A C57 F16A 107.7(11) . . ?
F18A C57 C54 111.4(8) . . ?
F16A C57 C54 111.9(12) . . ?
F16A C57 F18A 104.2(9) . . ?
C32 C27 N1 118.6(3) . . ?
C32 C27 C28 120.1(3) . . ?
C28 C27 N1 121.2(3) . . ?
C11 C16 C18 123.7(3) . . ?
C15 C16 C11 117.7(4) . . ?
C15 C16 C18 118.5(3) . . ?
C38 C37 C36 118.1(3) . . ?
C19 C24 C26 122.5(4) . . ?
C23 C24 C19 117.5(4) . . ?
C23 C24 C26 120.0(4) . . ?
C15 C14 C13 120.2(4) . . ?
C47 C46 C49 119.9(3) . . ?
C45 C46 C47 120.7(3) . . ?
C45 C46 C49 119.4(3) . . ?
F9 C48 F7 105.9(3) . . ?
F9 C48 F8 106.6(3) . . ?
F9 C48 C44 112.5(3) . . ?
F7 C48 F8 106.0(3) . . ?
F7 C48 C44 112.6(3) . . ?
F8 C48 C44 112.7(3) . . ?
C50 B1 C42 102.1(3) . . ?
C50 B1 C34 111.9(3) . . ?
C34 B1 C42 113.9(3) . . ?
C58 B1 C50 113.1(3) . . ?
C58 B1 C42 113.5(3) . . ?
C58 B1 C34 102.7(3) . . ?
C53 C52 C51 121.3(3) . . ?
C53 C52 C56 120.8(3) . . ?
C51 C52 C56 117.8(3) . . ?
C27 C32 C31 120.6(4) . . ?
C22 C21 C20 121.3(4) . . ?
C39 C34 C35 115.8(3) . . ?
C39 C34 B1 120.0(3) . . ?
C35 C34 B1 123.7(3) . . ?
O1 C28 C27 115.7(3) . . ?
O1 C28 C29 125.2(4) . . ?
C29 C28 C27 118.9(4) . . ?
C63 C62 C65 118.8(3) . . ?
C63 C62 C61 120.5(3) . . ?
C61 C62 C65 120.7(3) . . ?
C24 C19 N2 118.4(3) . . ?
C20 C19 N2 119.2(3) . . ?
C20 C19 C24 122.4(4) . . ?
F11 C49 C46 111.9(3) . . ?
F10 C49 F11 106.1(3) . . ?
F10 C49 F12 106.5(3) . . ?
F10 C49 C46 113.4(3) . . ?
F12 C49 F11 105.5(3) . . ?
F12 C49 C46 112.9(3) . . ?
F1 C40 C36 112.3(3) . . ?
F2 C40 F1 105.8(3) . . ?
F2 C40 F3 106.5(3) . . ?
F2 C40 C36 112.6(3) . . ?
F3 C40 F1 106.2(3) . . ?
F3 C40 C36 112.9(3) . . ?
C31 C30 C29 120.7(4) . . ?
F21 C64 C60 111.3(3) . . ?
F19 C64 F21 106.5(3) . . ?
F19 C64 C60 112.5(3) . . ?
F20 C64 F21 106.3(3) . . ?
F20 C64 F19 106.7(3) . . ?
F20 C64 C60 113.2(3) . . ?
C6 C7 C8 108.8(3) . . ?
C6 C7 C9 115.0(3) . . ?
C10 C7 C6 107.7(3) . . ?
C10 C7 C8 110.2(3) . . ?
C10 C7 C9 108.7(3) . . ?
C9 C7 C8 106.3(3) . . ?
F15B C56 F13B 102.7(4) . . ?
F15B C56 F14B 110.8(4) . . ?
F15B C56 C52 113.8(4) . . ?
F13B C56 C52 109.4(3) . . ?
F14B C56 F13B 103.9(4) . . ?
F14B C56 C52 115.0(4) . . ?
F14A C56 C52 110.3(4) . . ?
F13A C56 C52 115.2(4) . . ?
F13A C56 F14A 107.6(4) . . ?
F13A C56 F15A 109.4(5) . . ?
F15A C56 C52 111.5(5) . . ?
F15A C56 F14A 101.9(5) . . ?
C46 C45 C44 118.4(3) . . ?
C12 C13 C14 120.4(4) . . ?
C63 C58 C59 115.5(3) . . ?
C63 C58 B1 123.7(3) . . ?
C59 C58 B1 120.2(3) . . ?
C30 C29 C28 120.6(4) . . ?
C21 C20 C25 120.6(4) . . ?
C19 C20 C21 117.3(4) . . ?
C19 C20 C25 122.0(3) . . ?
N2 C4 C3 118.1(3) . . ?
N2 C4 C5 125.5(3) . . ?
C5 C4 C3 116.4(3) . . ?
C30 C31 C32 119.0(4) . . ?
C39 C38 C41 118.7(3) . . ?
C37 C38 C39 121.0(3) . . ?
C37 C38 C41 120.3(3) . . ?
C14 C15 C16 121.5(4) . . ?
C22 C23 C24 121.2(4) . . ?
C66 Cl1 C66 58.8(5) . 2_657 ?
C23 C22 C21 120.2(4) . . ?
Cl1 C66 Cl1 121.2(5) . 2_657 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_afm26
_database_code_depnum_ccdc_archive 'CCDC 1055723'
_audit_update_record             
;
2015-03-23 deposited with the CCDC.
2015-05-15 downloaded from the CCDC.
;
_audit_creation_date             2014-11-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C58 H58 Br2 Co2 F8 N6 O2, 2(C32 H12 B F24), C0.52 H1.91 Cl2'
_chemical_formula_sum            'C122 H82 B2 Br2 Cl2 Co2 F56 N6 O2'
_chemical_formula_weight         3098.13
_chemical_melting_point          ?
_chemical_oxdiff_formula         C100H100O2N6Co2Br2B2F56
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                   12.3778(6)
_cell_length_b                   16.0019(7)
_cell_length_c                   17.1622(8)
_cell_angle_alpha                77.298(4)
_cell_angle_beta                 83.896(4)
_cell_angle_gamma                78.943(4)
_cell_volume                     3247.2(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4787
_cell_measurement_temperature    150.01(11)
_cell_measurement_theta_max      23.6580
_cell_measurement_theta_min      3.7200
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.044
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74628
_exptl_absorpt_correction_type   analytical
_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_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1544
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_av_unetI/netI     0.1364
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24548
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.326
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -2.00   74.00   1.0000   85.0000
omega____ theta____ kappa____ phi______ frames
    -       23.9100   57.0000    0.0000 76

#__ type_ start__ end____ width___ exp.time_
  2 omega   -5.00   90.00   1.0000   85.0000
omega____ theta____ kappa____ phi______ frames
    -       23.9100   77.0000  120.0000 95

#__ type_ start__ end____ width___ exp.time_
  3 omega  -16.00   17.00   1.0000   85.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.8162  -99.0000    0.0000 33

#__ type_ start__ end____ width___ exp.time_
  4 omega  -18.00   14.00   1.0000   85.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.8162  -99.0000  150.0000 32

#__ type_ start__ end____ width___ exp.time_
  5 omega  -85.00    8.00   1.0000   85.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.8162  -37.0000    0.0000 93

#__ type_ start__ end____ width___ exp.time_
  6 omega   33.00   80.00   1.0000   85.0000
omega____ theta____ kappa____ phi______ frames
    -       23.9100   37.0000 -150.0000 47

#__ type_ start__ end____ width___ exp.time_
  7 omega  -51.00   50.00   1.0000   85.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.8162   77.0000 -120.0000 101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0141190000
_diffrn_orient_matrix_UB_12      -0.0417143000
_diffrn_orient_matrix_UB_13      -0.0098320000
_diffrn_orient_matrix_UB_21      -0.0405599000
_diffrn_orient_matrix_UB_22      -0.0152317000
_diffrn_orient_matrix_UB_23      0.0292593000
_diffrn_orient_matrix_UB_31      -0.0397505000
_diffrn_orient_matrix_UB_32      0.0125172000
_diffrn_orient_matrix_UB_33      -0.0291582000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6945
_reflns_number_total             13245
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.37.33 (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    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         1.702
_refine_diff_density_min         -1.226
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     910
_refine_ls_number_reflns         13245
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1702
_refine_ls_R_factor_gt           0.0896
_refine_ls_restrained_S_all      1.026
_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)+(0.1284P)²+3.5445P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2221
_refine_ls_wR_factor_ref         0.2747
_refine_special_details          ?
_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(F16A) = Uanis(F16B) = Uanis(F14A) = Uanis(F14B) = Uanis(F15A) =
Uanis(F15B)
Uanis(F14B) = Uanis(F14A) = Uanis(F16B) = Uanis(F16A) = Uanis(F15B) =
Uanis(F15A)
Uanis(F26B) = Uanis(F27B) = Uanis(F28A) = Uanis(F28B)
Uanis(F20A) = Uanis(F20B) = Uanis(F21A) = Uanis(F21B) = Uanis(F22B) =
Uanis(F22B)
Uanis(F7B) = Uanis(F7A)
Uanis(F6B) = Uanis(F6A)
Uanis(F6) = Uanis(F18) = Uanis(F15) = Uanis(F14) = Uanis(F16) = Uanis(F7)
3. Others
 Sof(F16A)=Sof(F15A)=Sof(F14A)=1-FVAR(1)
 Sof(F16B)=Sof(F15B)=Sof(F14B)=FVAR(1)
 Sof(F27A)=Sof(F26A)=Sof(F28A)=1-FVAR(2)
 Sof(F26B)=Sof(F28B)=Sof(F27B)=FVAR(2)
 Sof(F22A)=Sof(F20A)=Sof(F21A)=1-FVAR(3)
 Sof(F21B)=Sof(F22B)=Sof(F20B)=FVAR(3)
 Sof(F7A)=1-FVAR(4)
 Sof(F7B)=FVAR(4)
 Sof(F6B)=1-FVAR(5)
 Sof(F6A)=FVAR(5)
 Sof(F7)=Sof(F14)=Sof(F18)=1-FVAR(6)
 Sof(F6)=Sof(F15)=Sof(F16)=FVAR(6)
4.a Ternary CH refined with riding coordinates:
 C3(H3)
4.b Secondary CH2 refined with riding coordinates:
 C1B(H1BA,H1BB)
4.c Aromatic/amide H refined with riding coordinates:
 C35(H35), C55(H55), C51(H51), C31(H31), C59(H59), C43(H43), C41(H41),
 C33(H33), C47(H47), C39(H39), C49(H49), C15(H15), C13(H13), C14(H14), C57(H57),
  C28(H28), C27(H27), C25(H25), C21(H21), C26(H26), C19(H19), C20(H20)
4.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C),
 C29(H29A,H29B,H29C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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_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
Br1 Br 0.90360(7) 0.44397(5) 0.98296(5) 0.0443(3) Uani 1 1 d . . . . .
Co1 Co 0.95994(8) 0.58466(5) 0.91225(5) 0.0297(3) Uani 1 1 d . . . . .
F1 F 0.6877(4) 0.5187(3) 0.8473(3) 0.0596(13) Uani 1 1 d . . . . .
F11 F 0.6240(4) 1.0465(3) 0.1521(3) 0.0589(13) Uani 1 1 d . . . . .
F25 F 0.1496(4) 0.6156(3) 0.5899(3) 0.0659(15) Uani 1 1 d . . . . .
F2 F 1.0446(4) 0.4869(3) 0.7274(3) 0.0636(14) Uani 1 1 d . . . . .
N3 N 0.8830(5) 0.5834(3) 0.8084(3) 0.0308(13) Uani 1 1 d . . . . .
F4 F 1.1046(5) 0.8130(3) 0.8893(4) 0.0806(18) Uani 1 1 d . . . . .
F10 F 0.3902(5) 0.4649(3) 0.3848(4) 0.0758(17) Uani 1 1 d . . . . .
F23 F 0.0187(5) 0.6001(3) 0.5291(4) 0.0784(17) Uani 1 1 d . . . . .
N2 N 0.8366(5) 0.6894(3) 0.9275(3) 0.0283(13) Uani 1 1 d . . . . .
F13 F 0.7249(5) 0.9325(4) 0.1260(4) 0.088(2) Uani 1 1 d . . . . .
N1 N 1.0424(5) 0.6790(4) 0.8356(3) 0.0328(13) Uani 1 1 d . . . . .
F8 F 0.4900(5) 0.4892(3) 0.2798(3) 0.0786(18) Uani 1 1 d . . . . .
F12 F 0.7005(4) 0.9558(4) 0.2456(3) 0.0738(16) Uani 1 1 d . . . . .
F24 F -0.0051(5) 0.6998(4) 0.5946(4) 0.091(2) Uani 1 1 d . . . . .
F9 F 0.5589(5) 0.4061(3) 0.3832(4) 0.096(2) Uani 1 1 d . . . . .
F3 F 1.2108(5) 0.5545(4) 0.8001(4) 0.091(2) Uani 1 1 d . . . . .
C30 C 0.4639(5) 0.7076(4) 0.3950(4) 0.0261(14) Uani 1 1 d . . . . .
C54 C 0.2477(5) 0.7878(4) 0.3893(4) 0.0265(15) Uani 1 1 d . . . . .
C11 C 0.8672(6) 0.5042(4) 0.7872(4) 0.0287(15) Uani 1 1 d . . . . .
C46 C 0.3830(5) 0.8618(4) 0.4406(4) 0.0243(14) Uani 1 1 d . . . . .
C35 C 0.4412(6) 0.6319(4) 0.3767(4) 0.0269(15) Uani 1 1 d . . . . .
H35 H 0.3717 0.6326 0.3605 0.032 Uiso 1 1 calc R . . . .
C55 C 0.2120(6) 0.7285(4) 0.4542(4) 0.0290(15) Uani 1 1 d . . . . .
H55 H 0.2647 0.6919 0.4865 0.035 Uiso 1 1 calc R . . . .
C51 C 0.3511(5) 0.9510(4) 0.4228(4) 0.0256(14) Uani 1 1 d . . . . .
H51 H 0.3385 0.9782 0.3701 0.031 Uiso 1 1 calc R . . . .
C31 C 0.5682(6) 0.7028(4) 0.4179(4) 0.0321(16) Uani 1 1 d . . . . .
H31 H 0.5868 0.7519 0.4301 0.039 Uiso 1 1 calc R . . . .
C38 C 0.4177(6) 0.8444(4) 0.2855(4) 0.0276(15) Uani 1 1 d . . . . .
C59 C 0.1634(6) 0.8411(4) 0.3431(4) 0.0343(17) Uani 1 1 d . . . . .
H59 H 0.1822 0.8829 0.2994 0.041 Uiso 1 1 calc R . . . .
C50 C 0.3372(6) 1.0015(4) 0.4798(4) 0.0306(15) Uani 1 1 d . . . . .
C2 C 0.8415(6) 0.6561(4) 0.7654(4) 0.0293(15) Uani 1 1 d . . . . .
C32 C 0.6473(6) 0.6275(4) 0.4236(4) 0.0356(17) Uani 1 1 d . . . . .
C43 C 0.3759(6) 0.8288(4) 0.2181(4) 0.0326(16) Uani 1 1 d . . . . .
H43 H 0.3170 0.7989 0.2251 0.039 Uiso 1 1 calc R . . . .
C40 C 0.5533(6) 0.9162(4) 0.1927(4) 0.0331(16) Uani 1 1 d . . . . .
C34 C 0.5182(6) 0.5561(4) 0.3819(4) 0.0300(15) Uani 1 1 d . . . . .
C6 C 0.8080(6) 0.7522(4) 0.8688(4) 0.0313(16) Uani 1 1 d . . . . .
C41 C 0.5088(6) 0.9010(5) 0.1278(4) 0.0381(18) Uani 1 1 d . . . . .
H41 H 0.5377 0.9201 0.0761 0.046 Uiso 1 1 calc R . . . .
C33 C 0.6230(6) 0.5531(4) 0.4055(4) 0.0345(17) Uani 1 1 d . . . . .
H33 H 0.6754 0.5025 0.4091 0.041 Uiso 1 1 calc R . . . .
C47 C 0.4007(6) 0.8246(4) 0.5219(4) 0.0294(15) Uani 1 1 d . . . . .
H47 H 0.4227 0.7647 0.5369 0.035 Uiso 1 1 calc R . . . .
C42 C 0.4208(7) 0.8571(5) 0.1408(4) 0.0405(19) Uani 1 1 d . . . . .
C3 C 0.8644(6) 0.7389(4) 0.7863(4) 0.0307(16) Uani 1 1 d . . . . .
H3 H 0.8331 0.7884 0.7457 0.037 Uiso 1 1 calc R . . . .
C56 C 0.1037(6) 0.7212(4) 0.4731(4) 0.0340(16) Uani 1 1 d . . . . .
C48 C 0.3861(6) 0.8748(5) 0.5801(4) 0.0357(17) Uani 1 1 d . . . . .
C39 C 0.5075(6) 0.8891(4) 0.2698(4) 0.0305(16) Uani 1 1 d . . . . .
H39 H 0.5376 0.9010 0.3126 0.037 Uiso 1 1 calc R . . . .
C12 C 0.7698(6) 0.4728(5) 0.8083(4) 0.0390(18) Uani 1 1 d . . . . .
C4 C 0.9865(6) 0.7396(4) 0.7853(4) 0.0325(16) Uani 1 1 d . . . . .
C17 C 1.1564(6) 0.6822(5) 0.8438(4) 0.0375(17) Uani 1 1 d . . . . .
C49 C 0.3532(6) 0.9657(5) 0.5594(4) 0.0382(18) Uani 1 1 d . . . . .
H49 H 0.3427 1.0000 0.5977 0.046 Uiso 1 1 calc R . . . .
O1 O 0.9293(7) 0.7598(5) 1.0235(4) 0.082(2) Uani 1 1 d . . . . .
C7 C 0.7247(7) 0.8375(5) 0.8663(4) 0.043(2) Uani 1 1 d . . . . .
C23 C 0.7948(6) 0.6863(4) 1.0096(4) 0.0361(17) Uani 1 1 d . . . . .
C1 C 0.7731(6) 0.6666(5) 0.6961(4) 0.0385(18) Uani 1 1 d . . . . .
H1A H 0.7867 0.6135 0.6765 0.058 Uiso 1 1 calc GR . . . .
H1B H 0.7923 0.7130 0.6543 0.058 Uiso 1 1 calc GR . . . .
H1C H 0.6964 0.6799 0.7130 0.058 Uiso 1 1 calc GR . . . .
C16 C 0.9493(7) 0.4562(5) 0.7470(5) 0.0428(19) Uani 1 1 d . . . . .
C60 C 0.0684(7) 0.6589(6) 0.5456(6) 0.051(2) Uani 1 1 d . . . . .
C15 C 0.9369(7) 0.3807(5) 0.7262(5) 0.052(2) Uani 1 1 d . . . . .
H15 H 0.9933 0.3502 0.6978 0.062 Uiso 1 1 calc R . . . .
C53 C 0.2974(8) 1.0968(5) 0.4571(5) 0.048(2) Uani 1 1 d . . . . .
C58 C 0.0535(6) 0.8335(5) 0.3605(5) 0.0395(19) Uani 1 1 d . . . . .
B1 B 0.3784(7) 0.8012(5) 0.3770(4) 0.0284(17) Uani 1 1 d . . . . .
C13 C 0.7553(7) 0.3948(5) 0.7893(5) 0.047(2) Uani 1 1 d . . . . .
H13 H 0.6898 0.3734 0.8045 0.057 Uiso 1 1 calc R . . . .
C44 C 0.6498(7) 0.9612(5) 0.1786(5) 0.0437(19) Uani 1 1 d . . . . .
C22 C 1.1858(8) 0.7477(5) 0.8747(5) 0.050(2) Uani 1 1 d . . . . .
C37 C 0.4920(8) 0.4796(5) 0.3582(5) 0.046(2) Uani 1 1 d . . . . .
C14 C 0.8385(7) 0.3517(5) 0.7486(5) 0.052(2) Uani 1 1 d . . . . .
H14 H 0.8291 0.3005 0.7351 0.063 Uiso 1 1 calc R . . . .
C57 C 0.0214(7) 0.7746(5) 0.4254(5) 0.047(2) Uani 1 1 d . . . . .
H57 H -0.0525 0.7701 0.4375 0.056 Uiso 1 1 calc R . . . .
C24 C 0.8463(8) 0.7183(5) 1.0604(5) 0.050(2) Uani 1 1 d . . . . .
C28 C 0.7031(8) 0.6468(5) 1.0370(5) 0.057(2) Uani 1 1 d . . . . .
H28 H 0.6678 0.6248 1.0028 0.068 Uiso 1 1 calc R . . . .
C5 C 1.0314(7) 0.8095(5) 0.7276(4) 0.045(2) Uani 1 1 d . . . . .
H5A H 1.0158 0.8619 0.7483 0.067 Uiso 1 1 calc GR . . . .
H5B H 0.9980 0.8194 0.6776 0.067 Uiso 1 1 calc GR . . . .
H5C H 1.1098 0.7926 0.7192 0.067 Uiso 1 1 calc GR . . . .
C8 C 0.6823(8) 0.8600(5) 0.9478(5) 0.063(3) Uani 1 1 d . . . . .
H8A H 0.6416 0.8166 0.9777 0.094 Uiso 1 1 calc GR . . . .
H8B H 0.6351 0.9158 0.9398 0.094 Uiso 1 1 calc GR . . . .
H8C H 0.7437 0.8616 0.9769 0.094 Uiso 1 1 calc GR . . . .
C27 C 0.6653(9) 0.6412(6) 1.1189(6) 0.068(3) Uani 1 1 d . . . . .
H27 H 0.6045 0.6151 1.1394 0.082 Uiso 1 1 calc R . . . .
C18 C 1.2394(7) 0.6178(6) 0.8298(5) 0.052(2) Uani 1 1 d . . . . .
C25 C 0.8123(10) 0.7121(6) 1.1398(5) 0.066(3) Uani 1 1 d . . . . .
H25 H 0.8504 0.7321 1.1738 0.079 Uiso 1 1 calc R . . . .
C45 C 0.3716(9) 0.8397(7) 0.0739(5) 0.057(2) Uani 1 1 d . . . . .
C61 C -0.0308(8) 0.8904(7) 0.3069(7) 0.063(3) Uani 1 1 d . . . . .
C21 C 1.2915(10) 0.7454(8) 0.8924(5) 0.071(3) Uani 1 1 d . . . . .
H21 H 1.3088 0.7893 0.9140 0.085 Uiso 1 1 calc R . . . .
C26 C 0.7200(10) 0.6752(7) 1.1680(5) 0.073(3) Uani 1 1 d . . . . .
H26 H 0.6937 0.6731 1.2211 0.087 Uiso 1 1 calc R . . . .
C19 C 1.3461(8) 0.6147(8) 0.8463(6) 0.078(3) Uani 1 1 d . . . . .
H19 H 1.4012 0.5694 0.8357 0.093 Uiso 1 1 calc R . . . .
C10 C 0.6265(8) 0.8315(7) 0.8217(7) 0.082(4) Uani 1 1 d . . . . .
H10A H 0.6507 0.8280 0.7673 0.123 Uiso 1 1 calc GR . . . .
H10B H 0.5709 0.8823 0.8224 0.123 Uiso 1 1 calc GR . . . .
H10C H 0.5964 0.7806 0.8474 0.123 Uiso 1 1 calc GR . . . .
C20 C 1.3703(9) 0.6788(9) 0.8783(6) 0.075(3) Uani 1 1 d . . . . .
H20 H 1.4423 0.6766 0.8907 0.090 Uiso 1 1 calc R . . . .
F21B F 0.3521(17) 1.1271(8) 0.3865(10) 0.0718(18) Uani 0.540(15) 1 d . . P A 1
F22B F 0.1930(15) 1.1185(8) 0.4546(9) 0.0718(18) Uani 0.540(15) 1 d . . P A 1
F20B F 0.3274(14) 1.1402(7) 0.5087(8) 0.0718(18) Uani 0.540(15) 1 d . . P A 1
F26B F -0.071(5) 0.959(3) 0.344(3) 0.110(4) Uani 0.179(10) 1 d . . P B 1
F28B F -0.113(5) 0.854(3) 0.307(3) 0.110(4) Uani 0.179(10) 1 d . . P B 1
F16B F 0.3969(10) 0.8875(9) 0.0043(6) 0.093(2) Uani 0.618(6) 1 d . . P C 1
F15B F 0.2637(11) 0.8398(9) 0.0833(6) 0.093(2) Uani 0.618(6) 1 d . . P C 1
F14B F 0.4108(10) 0.7563(8) 0.0655(6) 0.093(2) Uani 0.618(6) 1 d . . P C 1
C29 C 0.9959(14) 0.7882(11) 1.0756(9) 0.139(6) Uani 1 1 d . . . . .
H29A H 1.0534 0.8150 1.0437 0.209 Uiso 1 1 calc GR . . . .
H29B H 1.0281 0.7387 1.1138 0.209 Uiso 1 1 calc GR . . . .
H29C H 0.9497 0.8293 1.1033 0.209 Uiso 1 1 calc GR . . . .
F16A F 0.2933(16) 0.9094(13) 0.0383(9) 0.093(2) Uani 0.382(6) 1 d . . P C 2
F15A F 0.3110(19) 0.7752(15) 0.0885(9) 0.093(2) Uani 0.382(6) 1 d . . P C 2
F14A F 0.4393(17) 0.8219(15) 0.0116(10) 0.093(2) Uani 0.382(6) 1 d . . P C 2
F27B F 0.002(4) 0.905(3) 0.233(3) 0.110(4) Uani 0.179(10) 1 d . . P B 1
F27A F -0.0043(7) 0.9644(5) 0.2693(7) 0.105(4) Uani 0.821(10) 1 d . . P B 2
F26A F -0.1258(7) 0.9108(8) 0.3440(5) 0.116(4) Uani 0.821(10) 1 d . . P B 2
F28A F -0.0542(10) 0.8508(6) 0.2526(7) 0.110(4) Uani 0.821(10) 1 d . . P B 2
C36 C 0.7604(7) 0.6286(6) 0.4478(7) 0.061(3) Uani 1 1 d . . . . .
F5 F 0.7603(4) 0.6713(3) 0.5031(3) 0.0687(15) Uani 1 1 d . . . . .
F6A F 0.7994(11) 0.5437(8) 0.4987(12) 0.086(5) Uani 0.583(15) 1 d . . P D 1
F22A F 0.2025(13) 1.1150(8) 0.4111(12) 0.074(6) Uani 0.460(15) 1 d . . P A 2
F20A F 0.2643(17) 1.1385(8) 0.5167(10) 0.0718(18) Uani 0.460(15) 1 d . . P A 2
F21A F 0.359(2) 1.1442(9) 0.4065(11) 0.0718(18) Uani 0.460(15) 1 d . . P A 2
F7A F 0.8328(15) 0.6260(19) 0.3987(12) 0.080(3) Uani 0.435(14) 1 d . . P D 2
F7B F 0.8152(10) 0.6877(12) 0.3824(8) 0.080(3) Uani 0.565(14) 1 d . . P D 1
F6B F 0.8313(18) 0.5635(13) 0.4407(19) 0.086(5) Uani 0.417(15) 1 d . . P D 2
Cl1 Cl 1.0818(4) 0.9293(4) 0.5372(3) 0.169(2) Uani 1 1 d . . . . .
C9 C 0.7804(9) 0.9126(5) 0.8188(6) 0.075(3) Uani 1 1 d . . . . .
H9A H 0.8478 0.9120 0.8422 0.112 Uiso 1 1 calc GR . . . .
H9B H 0.7319 0.9669 0.8202 0.112 Uiso 1 1 calc GR . . . .
H9C H 0.7966 0.9060 0.7643 0.112 Uiso 1 1 calc GR . . . .
C1B C 0.989(3) 1.011(2) 0.537(2) 0.060(16) Uani 0.26(3) 1 d . . . . .
H1BA H 1.0221 1.0517 0.5574 0.072 Uiso 0.22(18) 1 calc R . . . .
H1BB H 0.9341 0.9920 0.5786 0.072 Uiso 0.74(17) 1 calc R . . . .
C1A C 0.4013(7) 0.8314(7) 0.6646(5) 0.056(2) Uani 1 1 d . . . . .
F6 F 0.486(2) 0.7607(19) 0.6686(10) 0.0592(13) Uani 0.458(7) 1 d . . P E 1
F7 F 0.4545(10) 0.8908(7) 0.6967(5) 0.0592(13) Uani 0.542(7) 1 d . . P E 2
F14 F 0.3081(8) 0.8369(7) 0.7070(5) 0.0592(13) Uani 0.542(7) 1 d . . P E 2
F15 F 0.3139(10) 0.7764(8) 0.6921(6) 0.0592(13) Uani 0.458(7) 1 d . . P E 1
F16 F 0.4084(11) 0.8702(8) 0.7177(6) 0.0592(13) Uani 0.458(7) 1 d . . P E 1
F18 F 0.4695(18) 0.7603(16) 0.6818(8) 0.0592(13) Uani 0.542(7) 1 d . . P E 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 2.4996(11) . ?
Br1 Co1 2.5069(11) 2_767 ?
Co1 Br1 2.5069(11) 2_767 ?
Co1 N3 2.114(5) . ?
Co1 N2 2.082(5) . ?
Co1 N1 2.118(6) . ?
F1 C12 1.344(8) . ?
F11 C44 1.327(8) . ?
F25 C60 1.317(9) . ?
F2 C16 1.346(9) . ?
N3 C11 1.444(8) . ?
N3 C2 1.279(8) . ?
F4 C22 1.350(10) . ?
F10 C37 1.340(10) . ?
F23 C60 1.311(9) . ?
N2 C6 1.281(8) . ?
N2 C23 1.443(9) . ?
F13 C44 1.317(9) . ?
N1 C4 1.291(8) . ?
N1 C17 1.444(9) . ?
F8 C37 1.323(9) . ?
F12 C44 1.345(9) . ?
F24 C60 1.347(10) . ?
F9 C37 1.316(8) . ?
F3 C18 1.348(9) . ?
C30 C35 1.401(9) . ?
C30 C31 1.373(9) . ?
C30 B1 1.648(10) . ?
C54 C55 1.387(9) . ?
C54 C59 1.408(9) . ?
C54 B1 1.657(10) . ?
C11 C12 1.377(10) . ?
C11 C16 1.373(10) . ?
C46 C51 1.380(8) . ?
C46 C47 1.414(9) . ?
C46 B1 1.623(9) . ?
C35 H35 0.9300 . ?
C35 C34 1.384(9) . ?
C55 H55 0.9300 . ?
C55 C56 1.367(10) . ?
C51 H51 0.9300 . ?
C51 C50 1.378(9) . ?
C31 H31 0.9300 . ?
C31 C32 1.391(9) . ?
C38 C43 1.403(9) . ?
C38 C39 1.406(10) . ?
C38 B1 1.634(10) . ?
C59 H59 0.9300 . ?
C59 C58 1.385(10) . ?
C50 C49 1.379(10) . ?
C50 C53 1.487(10) . ?
C2 C3 1.530(9) . ?
C2 C1 1.493(9) . ?
C32 C33 1.388(10) . ?
C32 C36 1.507(11) . ?
C43 H43 0.9300 . ?
C43 C42 1.396(10) . ?
C40 C41 1.380(10) . ?
C40 C39 1.393(10) . ?
C40 C44 1.483(11) . ?
C34 C33 1.388(10) . ?
C34 C37 1.474(10) . ?
C6 C3 1.550(9) . ?
C6 C7 1.540(10) . ?
C41 H41 0.9300 . ?
C41 C42 1.380(11) . ?
C33 H33 0.9300 . ?
C47 H47 0.9300 . ?
C47 C48 1.391(9) . ?
C42 C45 1.457(11) . ?
C3 H3 0.9800 . ?
C3 C4 1.512(10) . ?
C56 C60 1.497(11) . ?
C56 C57 1.404(10) . ?
C48 C49 1.409(10) . ?
C48 C1A 1.479(10) . ?
C39 H39 0.9300 . ?
C12 C13 1.406(10) . ?
C4 C5 1.475(10) . ?
C17 C22 1.394(11) . ?
C17 C18 1.351(11) . ?
C49 H49 0.9300 . ?
O1 C24 1.355(11) . ?
O1 C29 1.470(13) . ?
C7 C8 1.534(10) . ?
C7 C10 1.533(12) . ?
C7 C9 1.534(13) . ?
C23 C24 1.366(11) . ?
C23 C28 1.393(12) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C16 C15 1.372(10) . ?
C15 H15 0.9300 . ?
C15 C14 1.373(12) . ?
C53 F21B 1.362(19) . ?
C53 F22B 1.275(18) . ?
C53 F20B 1.357(16) . ?
C53 F22A 1.434(16) . ?
C53 F20A 1.328(18) . ?
C53 F21A 1.30(2) . ?
C58 C57 1.368(11) . ?
C58 C61 1.494(11) . ?
C13 H13 0.9300 . ?
C13 C14 1.346(11) . ?
C22 C21 1.367(13) . ?
C14 H14 0.9300 . ?
C57 H57 0.9300 . ?
C24 C25 1.370(12) . ?
C28 H28 0.9300 . ?
C28 C27 1.422(12) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C27 H27 0.9300 . ?
C27 C26 1.388(14) . ?
C18 C19 1.369(12) . ?
C25 H25 0.9300 . ?
C25 C26 1.380(15) . ?
C45 F16B 1.312(14) . ?
C45 F15B 1.327(14) . ?
C45 F14B 1.363(14) . ?
C45 F16A 1.40(2) . ?
C45 F15A 1.35(2) . ?
C45 F14A 1.33(2) . ?
C61 F26B 1.37(4) . ?
C61 F28B 1.26(6) . ?
C61 F27B 1.27(6) . ?
C61 F27A 1.302(13) . ?
C61 F26A 1.296(12) . ?
C61 F28A 1.321(14) . ?
C21 H21 0.9300 . ?
C21 C20 1.345(15) . ?
C26 H26 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.358(15) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C20 H20 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C36 F5 1.284(9) . ?
C36 F6A 1.469(18) . ?
C36 F7A 1.165(19) . ?
C36 F7B 1.494(19) . ?
C36 F6B 1.25(2) . ?
Cl1 C1B 1.64(3) 2_776 ?
Cl1 C1B 1.57(3) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C1B Cl1 1.64(3) 2_776 ?
C1B H1BA 0.9700 . ?
C1B H1BB 0.9700 . ?
C1A F6 1.39(3) . ?
C1A F7 1.479(14) . ?
C1A F14 1.296(12) . ?
C1A F15 1.498(15) . ?
C1A F16 1.229(14) . ?
C1A F18 1.28(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
Co1 Br1 Co1 94.03(4) . 2_767 ?
Br1 Co1 Br1 85.97(4) . 2_767 ?
N3 Co1 Br1 91.64(15) . . ?
N3 Co1 Br1 162.67(16) . 2_767 ?
N3 Co1 N1 84.7(2) . . ?
N2 Co1 Br1 110.27(15) . 2_767 ?
N2 Co1 Br1 110.90(16) . . ?
N2 Co1 N3 86.6(2) . . ?
N2 Co1 N1 85.3(2) . . ?
N1 Co1 Br1 92.65(15) . 2_767 ?
N1 Co1 Br1 163.16(16) . . ?
C11 N3 Co1 123.0(4) . . ?
C2 N3 Co1 118.5(4) . . ?
C2 N3 C11 118.3(5) . . ?
C6 N2 Co1 121.5(5) . . ?
C6 N2 C23 124.8(6) . . ?
C23 N2 Co1 113.5(4) . . ?
C4 N1 Co1 118.8(5) . . ?
C4 N1 C17 119.3(6) . . ?
C17 N1 Co1 121.5(4) . . ?
C35 C30 B1 122.2(6) . . ?
C31 C30 C35 116.0(6) . . ?
C31 C30 B1 121.1(6) . . ?
C55 C54 C59 115.0(6) . . ?
C55 C54 B1 120.5(6) . . ?
C59 C54 B1 124.0(6) . . ?
C12 C11 N3 121.2(6) . . ?
C16 C11 N3 121.5(6) . . ?
C16 C11 C12 117.3(6) . . ?
C51 C46 C47 115.6(6) . . ?
C51 C46 B1 122.4(6) . . ?
C47 C46 B1 121.0(5) . . ?
C30 C35 H35 118.7 . . ?
C34 C35 C30 122.6(6) . . ?
C34 C35 H35 118.7 . . ?
C54 C55 H55 118.2 . . ?
C56 C55 C54 123.6(6) . . ?
C56 C55 H55 118.2 . . ?
C46 C51 H51 118.5 . . ?
C50 C51 C46 123.0(6) . . ?
C50 C51 H51 118.5 . . ?
C30 C31 H31 118.7 . . ?
C30 C31 C32 122.6(6) . . ?
C32 C31 H31 118.7 . . ?
C43 C38 C39 115.6(6) . . ?
C43 C38 B1 122.7(6) . . ?
C39 C38 B1 121.1(6) . . ?
C54 C59 H59 118.9 . . ?
C58 C59 C54 122.2(7) . . ?
C58 C59 H59 118.9 . . ?
C51 C50 C49 121.8(6) . . ?
C51 C50 C53 120.0(7) . . ?
C49 C50 C53 118.1(6) . . ?
N3 C2 C3 117.4(6) . . ?
N3 C2 C1 125.2(6) . . ?
C1 C2 C3 117.4(5) . . ?
C31 C32 C36 119.0(6) . . ?
C33 C32 C31 120.4(6) . . ?
C33 C32 C36 120.5(6) . . ?
C38 C43 H43 119.2 . . ?
C42 C43 C38 121.6(7) . . ?
C42 C43 H43 119.2 . . ?
C41 C40 C39 119.9(7) . . ?
C41 C40 C44 118.8(7) . . ?
C39 C40 C44 121.3(6) . . ?
C35 C34 C33 120.2(6) . . ?
C35 C34 C37 120.4(6) . . ?
C33 C34 C37 119.4(6) . . ?
N2 C6 C3 114.6(6) . . ?
N2 C6 C7 130.8(6) . . ?
C7 C6 C3 114.6(5) . . ?
C40 C41 H41 120.5 . . ?
C40 C41 C42 119.0(7) . . ?
C42 C41 H41 120.5 . . ?
C32 C33 C34 118.2(6) . . ?
C32 C33 H33 120.9 . . ?
C34 C33 H33 120.9 . . ?
C46 C47 H47 119.0 . . ?
C48 C47 C46 122.0(6) . . ?
C48 C47 H47 119.0 . . ?
C43 C42 C45 118.2(8) . . ?
C41 C42 C43 121.1(7) . . ?
C41 C42 C45 120.7(7) . . ?
C2 C3 C6 111.6(6) . . ?
C2 C3 H3 107.8 . . ?
C6 C3 H3 107.8 . . ?
C4 C3 C2 112.3(5) . . ?
C4 C3 C6 109.5(5) . . ?
C4 C3 H3 107.8 . . ?
C55 C56 C60 121.8(6) . . ?
C55 C56 C57 120.2(7) . . ?
C57 C56 C60 118.0(7) . . ?
C47 C48 C49 120.5(6) . . ?
C47 C48 C1A 119.3(7) . . ?
C49 C48 C1A 120.1(7) . . ?
C38 C39 H39 118.6 . . ?
C40 C39 C38 122.8(6) . . ?
C40 C39 H39 118.6 . . ?
F1 C12 C11 118.6(6) . . ?
F1 C12 C13 120.2(7) . . ?
C11 C12 C13 121.2(7) . . ?
N1 C4 C3 116.9(6) . . ?
N1 C4 C5 125.6(7) . . ?
C5 C4 C3 117.5(6) . . ?
C22 C17 N1 121.5(7) . . ?
C18 C17 N1 122.2(7) . . ?
C18 C17 C22 116.0(8) . . ?
C50 C49 C48 117.1(6) . . ?
C50 C49 H49 121.4 . . ?
C48 C49 H49 121.4 . . ?
C24 O1 C29 116.4(9) . . ?
C8 C7 C6 115.8(6) . . ?
C10 C7 C6 107.7(6) . . ?
C10 C7 C8 109.1(8) . . ?
C9 C7 C6 108.2(7) . . ?
C9 C7 C8 107.0(7) . . ?
C9 C7 C10 108.8(8) . . ?
C24 C23 N2 121.0(7) . . ?
C24 C23 C28 120.5(8) . . ?
C28 C23 N2 118.4(7) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
F2 C16 C11 116.9(6) . . ?
F2 C16 C15 120.2(7) . . ?
C15 C16 C11 122.9(8) . . ?
F25 C60 F24 105.8(8) . . ?
F25 C60 C56 114.1(7) . . ?
F23 C60 F25 106.0(7) . . ?
F23 C60 F24 104.8(7) . . ?
F23 C60 C56 113.6(7) . . ?
F24 C60 C56 111.7(7) . . ?
C16 C15 H15 121.1 . . ?
C16 C15 C14 117.8(7) . . ?
C14 C15 H15 121.1 . . ?
F21B C53 C50 107.7(8) . . ?
F22B C53 C50 114.3(8) . . ?
F22B C53 F21B 112.5(12) . . ?
F22B C53 F20B 106.4(9) . . ?
F20B C53 C50 111.8(8) . . ?
F20B C53 F21B 103.7(10) . . ?
F22A C53 C50 110.8(8) . . ?
F20A C53 C50 116.7(9) . . ?
F20A C53 F22A 103.6(11) . . ?
F21A C53 C50 118.7(10) . . ?
F21A C53 F22A 98.0(14) . . ?
F21A C53 F20A 106.5(9) . . ?
C59 C58 C61 119.0(8) . . ?
C57 C58 C59 121.0(7) . . ?
C57 C58 C61 119.9(8) . . ?
C30 B1 C54 111.9(5) . . ?
C46 B1 C30 112.9(5) . . ?
C46 B1 C54 102.2(5) . . ?
C46 B1 C38 113.1(6) . . ?
C38 B1 C30 103.0(5) . . ?
C38 B1 C54 114.3(5) . . ?
C12 C13 H13 120.8 . . ?
C14 C13 C12 118.4(8) . . ?
C14 C13 H13 120.8 . . ?
F11 C44 F12 102.6(6) . . ?
F11 C44 C40 113.5(6) . . ?
F13 C44 F11 106.0(6) . . ?
F13 C44 F12 107.5(7) . . ?
F13 C44 C40 113.0(7) . . ?
F12 C44 C40 113.4(6) . . ?
F4 C22 C17 117.4(8) . . ?
F4 C22 C21 120.6(9) . . ?
C21 C22 C17 122.0(9) . . ?
F10 C37 C34 112.6(7) . . ?
F8 C37 F10 102.8(7) . . ?
F8 C37 C34 112.9(6) . . ?
F9 C37 F10 105.8(7) . . ?
F9 C37 F8 106.9(7) . . ?
F9 C37 C34 114.8(7) . . ?
C15 C14 H14 118.8 . . ?
C13 C14 C15 122.4(7) . . ?
C13 C14 H14 118.8 . . ?
C56 C57 H57 121.0 . . ?
C58 C57 C56 118.0(8) . . ?
C58 C57 H57 121.0 . . ?
O1 C24 C23 113.3(7) . . ?
O1 C24 C25 124.2(9) . . ?
C23 C24 C25 122.4(9) . . ?
C23 C28 H28 121.0 . . ?
C23 C28 C27 117.9(9) . . ?
C27 C28 H28 121.0 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C28 C27 H27 120.3 . . ?
C26 C27 C28 119.4(10) . . ?
C26 C27 H27 120.3 . . ?
F3 C18 C17 115.9(7) . . ?
F3 C18 C19 121.1(9) . . ?
C17 C18 C19 123.0(9) . . ?
C24 C25 H25 120.9 . . ?
C24 C25 C26 118.2(9) . . ?
C26 C25 H25 120.9 . . ?
F16B C45 C42 114.1(9) . . ?
F16B C45 F15B 110.2(9) . . ?
F16B C45 F14B 104.5(9) . . ?
F15B C45 C42 115.8(8) . . ?
F15B C45 F14B 101.2(10) . . ?
F14B C45 C42 109.6(8) . . ?
F16A C45 C42 113.5(9) . . ?
F15A C45 C42 118.4(10) . . ?
F15A C45 F16A 99.8(13) . . ?
F14A C45 C42 117.2(11) . . ?
F14A C45 F16A 102.7(12) . . ?
F14A C45 F15A 102.6(13) . . ?
F26B C61 C58 104.6(17) . . ?
F28B C61 C58 111(2) . . ?
F28B C61 F26B 105(4) . . ?
F28B C61 F27B 103(3) . . ?
F27B C61 C58 114.1(19) . . ?
F27B C61 F26B 119(4) . . ?
F27A C61 C58 115.0(8) . . ?
F27A C61 F28A 107.3(11) . . ?
F26A C61 C58 113.6(9) . . ?
F26A C61 F27A 104.9(11) . . ?
F26A C61 F28A 103.3(10) . . ?
F28A C61 C58 111.8(9) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 C22 119.1(9) . . ?
C20 C21 H21 120.4 . . ?
C27 C26 H26 119.2 . . ?
C25 C26 C27 121.5(9) . . ?
C25 C26 H26 119.2 . . ?
C18 C19 H19 120.5 . . ?
C20 C19 C18 118.9(10) . . ?
C20 C19 H19 120.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C21 C20 C19 120.9(10) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
O1 C29 H29A 109.5 . . ?
O1 C29 H29B 109.5 . . ?
O1 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
F5 C36 C32 114.2(7) . . ?
F5 C36 F6A 94.3(10) . . ?
F5 C36 F7B 97.0(9) . . ?
F6A C36 C32 107.9(9) . . ?
F6A C36 F7B 133.3(11) . . ?
F7A C36 C32 117.2(12) . . ?
F7A C36 F5 120.4(14) . . ?
F7A C36 F6B 54.1(14) . . ?
F7B C36 C32 108.1(8) . . ?
F6B C36 C32 115.5(11) . . ?
F6B C36 F5 122.5(13) . . ?
C1B Cl1 C1B 51(2) . 2_776 ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Cl1 C1B Cl1 129(2) . 2_776 ?
Cl1 C1B H1BA 105.1 2_776 . ?
Cl1 C1B H1BA 105.1 . . ?
Cl1 C1B H1BB 105.1 . . ?
Cl1 C1B H1BB 105.1 2_776 . ?
H1BA C1B H1BB 105.9 . . ?
C48 C1A F7 104.4(8) . . ?
C48 C1A F15 108.3(7) . . ?
F6 C1A C48 109.8(9) . . ?
F6 C1A F15 93.8(13) . . ?
F14 C1A C48 111.0(7) . . ?
F14 C1A F7 99.9(8) . . ?
F16 C1A C48 123.8(10) . . ?
F16 C1A F6 109.0(13) . . ?
F16 C1A F15 107.9(9) . . ?
F18 C1A C48 120.2(9) . . ?
F18 C1A F7 101.0(12) . . ?
F18 C1A F14 116.6(11) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
