# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2013

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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
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#  from this site to visualise CIF-encoded structures and 
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#
data_gui7
#TrackingRef 'gui7.cif'


_audit_update_record             
;
2011-10-04 # Formatted by publCIF
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H66 N6, 2(C1 H2 Cl2)'
_chemical_formula_sum            'C47 H70 Cl4 N6'
_chemical_formula_weight         860.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   18.8053(15)
_cell_length_b                   13.8571(11)
_cell_length_c                   18.1615(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.249(2)
_cell_angle_gamma                90.00
_cell_volume                     4566.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2047
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      27.87

_exptl_crystal_description       irregular
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1848
_exptl_absorpt_coefficient_mu    0.299
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.9250
_exptl_absorpt_correction_T_max  0.9551
_exptl_absorpt_process_details   
'based on measured indexed crystal faces, Bruker SHELXTL v6.14 (Bruker 2008)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        <1
_diffrn_reflns_number            24501
_diffrn_reflns_av_R_equivalents  0.0161
_diffrn_reflns_av_sigmaI/netI    0.0143
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.85
_diffrn_reflns_theta_max         27.49
_reflns_number_total             5244
_reflns_number_gt                4362
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'Bruker APEX2 (Bruker, 2008)'
_computing_cell_refinement       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT (Bruker, 2008)'
_computing_structure_solution    'Bruker SHELXTL (Bruker, 2008)'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;


The asymmetric unit consists of a half molecule (located on a 2-fold rotation
axis) and a dichloromethane solvent molecule. The amino protons are
disordered. Protons H1 and H2 are obtained from a Difference Fourier map and
refined with 50% occupancy factors. Proton H3 was also obtained from a
Difference Fourier map and refined with 50% occupancy. It is disordered
against its symmetry equivalent position on the N3 related by the 2-fold
rotation axis.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0630P)^2^+2.8242P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5244
_refine_ls_number_parameters     276
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.1128
_refine_ls_wR_factor_gt          0.1073
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.30646(6) 0.75698(8) 0.17989(6) 0.0188(2) Uani 1 1 d . . .
H1 H 0.3445(13) 0.7637(16) 0.2242(14) 0.011(5) Uiso 0.60 1 d P . .
N2 N 0.35492(6) 0.75938(8) 0.33134(6) 0.0191(2) Uani 1 1 d . . .
H2 H 0.3635(19) 0.764(3) 0.289(2) 0.011(8) Uiso 0.40 1 d P . .
N3 N 0.47251(6) 1.12485(8) 0.17223(6) 0.0209(2) Uani 1 1 d . . .
H3 H 0.4818(16) 1.095(2) 0.2088(17) 0.013(7) Uiso 0.50 1 d P . .
C1 C 0.17407(7) 0.73017(10) 0.12174(7) 0.0219(3) Uani 1 1 d . . .
H1A H 0.1824 0.6760 0.0904 0.033 Uiso 1 1 calc R . .
H1B H 0.1675 0.7896 0.0914 0.033 Uiso 1 1 calc R . .
H1C H 0.1298 0.7179 0.1391 0.033 Uiso 1 1 calc R . .
C2 C 0.23974(7) 0.74106(9) 0.19014(7) 0.0175(2) Uani 1 1 d . . .
C3 C 0.22945(7) 0.73546(9) 0.26335(7) 0.0185(2) Uani 1 1 d . . .
H3A H 0.1807 0.7248 0.2674 0.022 Uiso 1 1 calc R . .
C4 C 0.28629(7) 0.74443(9) 0.33231(7) 0.0186(2) Uani 1 1 d . . .
C5 C 0.26401(7) 0.73662(10) 0.40616(7) 0.0241(3) Uani 1 1 d . . .
H5A H 0.2939 0.6870 0.4385 0.036 Uiso 1 1 calc R . .
H5B H 0.2118 0.7190 0.3951 0.036 Uiso 1 1 calc R . .
H5C H 0.2719 0.7988 0.4327 0.036 Uiso 1 1 calc R . .
C6 C 0.32064(7) 0.76092(9) 0.10475(7) 0.0182(2) Uani 1 1 d . . .
H6A H 0.2784 0.7921 0.0683 0.022 Uiso 1 1 calc R . .
H6B H 0.3253 0.6944 0.0866 0.022 Uiso 1 1 calc R . .
C7 C 0.41328(7) 0.76437(10) 0.40269(7) 0.0210(3) Uani 1 1 d . . .
H7A H 0.4279 0.6979 0.4205 0.025 Uiso 1 1 calc R . .
H7B H 0.3936 0.7963 0.4420 0.025 Uiso 1 1 calc R . .
C8 C 0.44902(8) 1.07899(9) 0.09712(7) 0.0218(3) Uani 1 1 d . . .
H8A H 0.4812 1.1013 0.0653 0.026 Uiso 1 1 calc R . .
H8B H 0.3980 1.0992 0.0718 0.026 Uiso 1 1 calc R . .
C9 C 0.45696(8) 1.28267(10) 0.10822(7) 0.0241(3) Uani 1 1 d . . .
H9A H 0.4891 1.2669 0.0753 0.036 Uiso 1 1 calc R . .
H9B H 0.4635 1.3507 0.1232 0.036 Uiso 1 1 calc R . .
H9C H 0.4055 1.2712 0.0804 0.036 Uiso 1 1 calc R . .
C10 C 0.47685(7) 1.21984(10) 0.17867(7) 0.0210(3) Uani 1 1 d . . .
C11 C 0.5000 1.26583(13) 0.2500 0.0253(4) Uani 1 2 d S . .
H11A H 0.5000 1.3344 0.2500 0.030 Uiso 1 2 calc SR . .
C12 C 0.39049(6) 0.81676(9) 0.10665(6) 0.0161(2) Uani 1 1 d . . .
C13 C 0.45616(6) 0.76705(9) 0.11007(6) 0.0162(2) Uani 1 1 d . . .
C14 C 0.51890(6) 0.81877(9) 0.10480(6) 0.0177(2) Uani 1 1 d . . .
C15 C 0.51754(7) 0.92025(9) 0.10256(6) 0.0187(2) Uani 1 1 d . . .
C16 C 0.45209(7) 0.96977(9) 0.10216(6) 0.0178(2) Uani 1 1 d . . .
C17 C 0.38832(7) 0.91803(9) 0.10365(6) 0.0170(2) Uani 1 1 d . . .
C18 C 0.31690(7) 0.97017(9) 0.10227(7) 0.0208(3) Uani 1 1 d . . .
H18A H 0.3287 1.0325 0.1294 0.025 Uiso 1 1 calc R . .
H18B H 0.2885 0.9310 0.1302 0.025 Uiso 1 1 calc R . .
C19 C 0.26872(7) 0.98933(10) 0.02103(7) 0.0240(3) Uani 1 1 d . . .
H19A H 0.2221 1.0187 0.0237 0.036 Uiso 1 1 calc R . .
H19B H 0.2588 0.9283 -0.0070 0.036 Uiso 1 1 calc R . .
H19C H 0.2946 1.0333 -0.0054 0.036 Uiso 1 1 calc R . .
C20 C 0.46074(7) 0.65866(9) 0.12348(7) 0.0203(3) Uani 1 1 d . . .
H20A H 0.4271 0.6411 0.1551 0.024 Uiso 1 1 calc R . .
H20B H 0.5115 0.6424 0.1530 0.024 Uiso 1 1 calc R . .
C21 C 0.44120(7) 0.59676(10) 0.05071(7) 0.0235(3) Uani 1 1 d . . .
H21A H 0.4451 0.5283 0.0647 0.035 Uiso 1 1 calc R . .
H21B H 0.4753 0.6115 0.0197 0.035 Uiso 1 1 calc R . .
H21C H 0.3907 0.6111 0.0214 0.035 Uiso 1 1 calc R . .
C22 C 0.58762(7) 0.97542(10) 0.10495(7) 0.0254(3) Uani 1 1 d . . .
H22A H 0.5751 1.0355 0.0749 0.030 Uiso 1 1 calc R . .
H22B H 0.6194 0.9359 0.0811 0.030 Uiso 1 1 calc R . .
C23 C 0.63015(7) 1.00082(11) 0.18668(8) 0.0274(3) Uani 1 1 d . . .
H23A H 0.6753 1.0356 0.1859 0.041 Uiso 1 1 calc R . .
H23B H 0.6429 0.9414 0.2165 0.041 Uiso 1 1 calc R . .
H23C H 0.5994 1.0417 0.2099 0.041 Uiso 1 1 calc R . .
C24 C 0.31794(9) 0.49304(13) 0.26797(9) 0.0366(4) Uani 1 1 d . . .
H24A H 0.2982 0.5593 0.2682 0.044 Uiso 1 1 calc R . .
H24B H 0.2779 0.4474 0.2698 0.044 Uiso 1 1 calc R . .
Cl1 Cl 0.39041(3) 0.47739(3) 0.35021(3) 0.05335(16) Uani 1 1 d . . .
Cl2 Cl 0.34243(3) 0.47519(3) 0.18213(3) 0.05209(15) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N1 0.0173(5) 0.0241(6) 0.0152(5) -0.0005(4) 0.0043(4) -0.0032(4)
N2 0.0179(5) 0.0246(6) 0.0140(5) -0.0008(4) 0.0030(4) -0.0014(4)
N3 0.0276(6) 0.0184(5) 0.0148(5) -0.0015(4) 0.0022(4) -0.0017(4)
C1 0.0171(6) 0.0266(7) 0.0203(6) -0.0001(5) 0.0018(5) -0.0016(5)
C2 0.0173(6) 0.0139(6) 0.0202(6) -0.0002(4) 0.0029(4) -0.0004(4)
C3 0.0153(5) 0.0202(6) 0.0205(6) -0.0019(5) 0.0057(4) -0.0023(4)
C4 0.0241(6) 0.0157(6) 0.0174(5) -0.0004(4) 0.0079(5) 0.0000(5)
C5 0.0257(7) 0.0301(7) 0.0192(6) -0.0012(5) 0.0106(5) -0.0054(5)
C6 0.0185(6) 0.0212(6) 0.0145(5) -0.0017(4) 0.0038(4) -0.0032(5)
C7 0.0184(6) 0.0312(7) 0.0129(5) 0.0008(5) 0.0034(4) -0.0005(5)
C8 0.0325(7) 0.0184(6) 0.0134(5) -0.0004(4) 0.0039(5) -0.0044(5)
C9 0.0336(7) 0.0198(6) 0.0162(6) 0.0021(5) 0.0017(5) 0.0005(5)
C10 0.0238(6) 0.0221(6) 0.0152(5) 0.0012(5) 0.0020(5) 0.0021(5)
C11 0.0395(11) 0.0154(8) 0.0169(8) 0.000 0.0001(7) 0.000
C12 0.0183(6) 0.0191(6) 0.0102(5) -0.0011(4) 0.0027(4) -0.0027(4)
C13 0.0195(6) 0.0182(6) 0.0102(5) -0.0004(4) 0.0024(4) -0.0011(4)
C14 0.0177(6) 0.0247(6) 0.0095(5) 0.0000(4) 0.0016(4) -0.0004(5)
C15 0.0201(6) 0.0248(6) 0.0096(5) 0.0002(4) 0.0014(4) -0.0062(5)
C16 0.0249(6) 0.0177(6) 0.0093(5) -0.0008(4) 0.0019(4) -0.0037(5)
C17 0.0208(6) 0.0197(6) 0.0096(5) -0.0012(4) 0.0023(4) -0.0003(5)
C18 0.0239(6) 0.0206(6) 0.0179(6) -0.0013(5) 0.0053(5) 0.0022(5)
C19 0.0224(6) 0.0249(7) 0.0226(6) -0.0003(5) 0.0024(5) 0.0030(5)
C20 0.0234(6) 0.0184(6) 0.0182(6) 0.0011(5) 0.0041(5) 0.0012(5)
C21 0.0270(6) 0.0193(6) 0.0230(6) -0.0021(5) 0.0045(5) -0.0002(5)
C22 0.0233(6) 0.0317(7) 0.0200(6) 0.0020(5) 0.0036(5) -0.0099(5)
C23 0.0214(6) 0.0288(7) 0.0272(7) -0.0021(5) -0.0020(5) -0.0063(5)
C24 0.0339(8) 0.0409(9) 0.0310(7) 0.0003(7) 0.0018(6) 0.0082(7)
Cl1 0.0430(3) 0.0462(3) 0.0544(3) 0.0196(2) -0.0163(2) -0.01183(19)
Cl2 0.0723(3) 0.0445(3) 0.0500(3) 0.00290(19) 0.0348(2) -0.0096(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
N1 C2 1.3344(16) . ?
N1 C6 1.4588(15) . ?
N1 H1 0.93(2) . ?
N2 C4 1.3119(16) . ?
N2 C7 1.4630(15) . ?
N2 H2 0.83(4) . ?
N3 C10 1.3221(17) . ?
N3 C8 1.4639(15) . ?
N3 H3 0.77(3) . ?
C1 C2 1.5112(17) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.3951(17) . ?
C3 C4 1.4222(17) . ?
C3 H3A 0.9500 . ?
C4 C5 1.5105(16) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C12 1.5171(16) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C14 1.5181(17) 2_655 ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C16 1.5164(17) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.5111(17) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.4061(15) . ?
C11 C10 1.4061(15) 2_655 ?
C11 H11A 0.9500 . ?
C12 C13 1.4011(17) . ?
C12 C17 1.4046(17) . ?
C13 C14 1.4050(17) . ?
C13 C20 1.5204(17) . ?
C14 C15 1.4067(18) . ?
C14 C7 1.5182(17) 2_655 ?
C15 C16 1.4077(18) . ?
C15 C22 1.5143(17) . ?
C16 C17 1.4034(17) . ?
C17 C18 1.5195(17) . ?
C18 C19 1.5379(17) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.5368(17) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.5304(18) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 Cl1 1.7506(16) . ?
C24 Cl2 1.7553(17) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 N1 C6 123.14(10) . . ?
C2 N1 H1 115.7(14) . . ?
C6 N1 H1 121.2(14) . . ?
C4 N2 C7 120.47(10) . . ?
C4 N2 H2 117(2) . . ?
C7 N2 H2 122(2) . . ?
C10 N3 C8 120.74(11) . . ?
C10 N3 H3 118(2) . . ?
C8 N3 H3 121(2) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 120.88(11) . . ?
N1 C2 C1 119.80(11) . . ?
C3 C2 C1 119.31(11) . . ?
C2 C3 C4 125.03(11) . . ?
C2 C3 H3A 117.5 . . ?
C4 C3 H3A 117.5 . . ?
N2 C4 C3 121.07(11) . . ?
N2 C4 C5 121.80(11) . . ?
C3 C4 C5 117.13(11) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 C12 111.60(9) . . ?
N1 C6 H6A 109.3 . . ?
C12 C6 H6A 109.3 . . ?
N1 C6 H6B 109.3 . . ?
C12 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
N2 C7 C14 113.35(10) . 2_655 ?
N2 C7 H7A 108.9 . . ?
C14 C7 H7A 108.9 2_655 . ?
N2 C7 H7B 108.9 . . ?
C14 C7 H7B 108.9 2_655 . ?
H7A C7 H7B 107.7 . . ?
N3 C8 C16 112.31(10) . . ?
N3 C8 H8A 109.1 . . ?
C16 C8 H8A 109.1 . . ?
N3 C8 H8B 109.1 . . ?
C16 C8 H8B 109.1 . . ?
H8A C8 H8B 107.9 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 C11 121.99(12) . . ?
N3 C10 C9 120.19(11) . . ?
C11 C10 C9 117.82(12) . . ?
C10 C11 C10 126.10(17) 2_655 . ?
C10 C11 H11A 117.0 2_655 . ?
C10 C11 H11A 117.0 . . ?
C13 C12 C17 120.61(11) . . ?
C13 C12 C6 119.87(11) . . ?
C17 C12 C6 119.51(11) . . ?
C12 C13 C14 119.49(11) . . ?
C12 C13 C20 120.33(11) . . ?
C14 C13 C20 120.11(11) . . ?
C13 C14 C15 120.18(11) . . ?
C13 C14 C7 119.54(11) . 2_655 ?
C15 C14 C7 120.20(11) . 2_655 ?
C14 C15 C16 119.77(11) . . ?
C14 C15 C22 119.66(12) . . ?
C16 C15 C22 120.48(12) . . ?
C17 C16 C15 120.09(11) . . ?
C17 C16 C8 119.46(11) . . ?
C15 C16 C8 120.41(11) . . ?
C16 C17 C12 119.66(11) . . ?
C16 C17 C18 120.85(11) . . ?
C12 C17 C18 119.48(11) . . ?
C17 C18 C19 113.14(10) . . ?
C17 C18 H18A 109.0 . . ?
C19 C18 H18A 109.0 . . ?
C17 C18 H18B 109.0 . . ?
C19 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C13 C20 C21 115.02(10) . . ?
C13 C20 H20A 108.5 . . ?
C21 C20 H20A 108.5 . . ?
C13 C20 H20B 108.5 . . ?
C21 C20 H20B 108.5 . . ?
H20A C20 H20B 107.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C15 C22 C23 111.89(11) . . ?
C15 C22 H22A 109.2 . . ?
C23 C22 H22A 109.2 . . ?
C15 C22 H22B 109.2 . . ?
C23 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Cl1 C24 Cl2 114.40(9) . . ?
Cl1 C24 H24A 108.7 . . ?
Cl2 C24 H24A 108.7 . . ?
Cl1 C24 H24B 108.7 . . ?
Cl2 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 N2 0.93(2) 1.90(2) 2.6606(15) 137(2) .
N2 H2 N1 0.83(4) 1.99(4) 2.6606(15) 137(3) .
N3 H3 N3 0.77(3) 2.15(3) 2.741(2) 135(3) 2_655

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.048
_database_code_depnum_ccdc_archive 'CCDC 923619'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_murr1
#TrackingRef 'murr1.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H63 Br3 Mn3 N6, 3(C7 H8)'
_chemical_formula_sum            'C66 H87 Br3 Mn3 N6'
_chemical_formula_weight         1368.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.9019(4)
_cell_length_b                   15.8453(5)
_cell_length_c                   17.0528(5)
_cell_angle_alpha                90.492(2)
_cell_angle_beta                 96.339(2)
_cell_angle_gamma                102.919(2)
_cell_volume                     3113.56(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9978
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      27.71

_exptl_crystal_description       plates
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1410
_exptl_absorpt_coefficient_mu    2.569
_exptl_absorpt_correction_type   Analytical
_exptl_absorpt_correction_T_min  0.4799
_exptl_absorpt_correction_T_max  0.8823
_exptl_absorpt_process_details   
'based on measured indexed crystal faces, Bruker SHELXTL v6.14 (Bruker 2008)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            97347
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.75
_diffrn_reflns_theta_max         27.50
_reflns_number_total             14301
_reflns_number_gt                11233
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'Bruker APEX2 (Bruker, 2008)'
_computing_cell_refinement       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT (Bruker, 2008)'
_computing_structure_solution    'Bruker SHELXTL (Bruker, 2008)'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
All H atoms were positioned geometrically ( C---H = 0.93/1.00 \%A) and
allowed
to ride with <i>U</i>~iso~(H)= 1.2/1.5<i>U</i>~eq~(C).
Methyl ones were allowed to rotate around the corresponding C---C.

The asymmetric unit consists of the Mn3 complex and three toluene solvent
molecules. The Mn/Br core is disordered where in one part, Mn1, Mn2, Br1 and
Br2 form a diamond geometry and Br3 coordinated only to Mn3, and in the second
part, all Mn and Br atoms form two fused diamond geometries with Mn1' and Br2
common to both. The refined site occupation factors for both parts of the
disorder are 0.943(1) and 0.057(1), for the major and minor parts respectively.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0379P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14301
_refine_ls_number_parameters     739
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0279
_refine_ls_wR_factor_ref         0.0703
_refine_ls_wR_factor_gt          0.0673
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_restrained_S_all      0.970
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br2 Br 0.802850(17) 0.748514(13) 0.217541(12) 0.01552(6) Uani 1 1 d . . .
Mn1 Mn 0.89560(3) 0.86990(3) 0.134615(18) 0.01326(8) Uani 0.9460(7) 1 d P A 1
Mn2 Mn 0.73903(3) 0.58845(2) 0.15645(2) 0.01335(8) Uani 0.9460(7) 1 d P A 1
Mn3 Mn 0.83518(10) 0.87276(9) 0.31753(7) 0.01136(16) Uani 0.9460(7) 1 d P A 1
Br1 Br 0.92360(3) 0.99766(3) 0.23380(2) 0.01369(7) Uani 0.9460(7) 1 d P A 1
Br3 Br 0.75420(2) 0.543218(16) 0.021410(14) 0.02509(7) Uani 0.9460(7) 1 d P A 1
Mn1' Mn 0.8743(7) 0.8220(6) 0.1289(5) 0.035(2) Uiso 0.0540(7) 1 d P A 2
Mn2' Mn 0.7453(7) 0.6270(6) 0.1973(5) 0.039(2) Uiso 0.0540(7) 1 d P A 2
Mn3' Mn 0.828(2) 0.8584(16) 0.3121(15) 0.019(6) Uiso 0.0540(7) 1 d P A 2
Br1' Br 0.9198(7) 0.9776(5) 0.2208(5) 0.018(2) Uiso 0.0540(7) 1 d P A 2
Br3' Br 0.8008(5) 0.6450(4) 0.0595(4) 0.0521(18) Uiso 0.0540(7) 1 d P A 2
N1 N 1.04234(14) 0.85025(11) 0.09299(9) 0.0138(4) Uani 1 1 d . . .
N2 N 0.79565(14) 0.88142(11) 0.03223(9) 0.0145(4) Uani 1 1 d . . .
N3 N 0.93489(14) 0.86513(10) 0.42168(9) 0.0107(3) Uani 1 1 d . . .
N4 N 0.69028(14) 0.89289(10) 0.36157(9) 0.0113(3) Uani 1 1 d . . .
N5 N 0.81814(14) 0.53472(10) 0.25155(10) 0.0128(4) Uani 1 1 d . . .
N6 N 0.57423(14) 0.56435(10) 0.18963(10) 0.0136(4) Uani 1 1 d . . .
C1 C 1.13951(17) 0.82294(13) 0.14093(11) 0.0146(4) Uani 1 1 d . A .
H1A H 1.2032 0.8743 0.1560 0.018 Uiso 1 1 calc R . .
H1B H 1.1700 0.7825 0.1090 0.018 Uiso 1 1 calc R . .
C2 C 1.05445(18) 0.87033(12) 0.01785(12) 0.0141(4) Uani 1 1 d . A .
C3 C 0.96810(18) 0.89326(13) -0.03598(12) 0.0164(4) Uani 1 1 d . . .
H3A H 0.9943 0.9103 -0.0853 0.020 Uiso 1 1 calc R A .
C4 C 0.85139(19) 0.89628(13) -0.03211(12) 0.0160(4) Uani 1 1 d . A .
C5 C 0.67044(18) 0.88345(14) 0.02594(12) 0.0167(4) Uani 1 1 d . A .
H5A H 0.6300 0.8533 -0.0238 0.020 Uiso 1 1 calc R . .
H5B H 0.6626 0.9443 0.0244 0.020 Uiso 1 1 calc R . .
C6 C 1.16640(18) 0.86693(14) -0.01497(12) 0.0198(5) Uani 1 1 d . . .
H6A H 1.2323 0.8999 0.0205 0.030 Uiso 1 1 calc R A .
H6B H 1.1666 0.8921 -0.0673 0.030 Uiso 1 1 calc R . .
H6C H 1.1729 0.8065 -0.0194 0.030 Uiso 1 1 calc R . .
C7 C 0.7865(2) 0.91611(15) -0.10844(12) 0.0228(5) Uani 1 1 d . . .
H7A H 0.7514 0.9652 -0.0995 0.034 Uiso 1 1 calc R A .
H7B H 0.7254 0.8653 -0.1271 0.034 Uiso 1 1 calc R . .
H7C H 0.8405 0.9307 -0.1483 0.034 Uiso 1 1 calc R . .
C8 C 1.04800(17) 0.83883(13) 0.42504(11) 0.0122(4) Uani 1 1 d . A .
H8A H 1.0573 0.8033 0.4718 0.015 Uiso 1 1 calc R . .
H8B H 1.1123 0.8911 0.4307 0.015 Uiso 1 1 calc R . .
C9 C 0.90075(17) 0.88885(12) 0.48851(11) 0.0118(4) Uani 1 1 d . A .
C10 C 0.79435(17) 0.91308(12) 0.49417(11) 0.0131(4) Uani 1 1 d . . .
H10A H 0.7864 0.9326 0.5457 0.016 Uiso 1 1 calc R A .
C11 C 0.69762(17) 0.91394(12) 0.43836(11) 0.0122(4) Uani 1 1 d . A .
C12 C 0.58007(17) 0.89272(13) 0.31092(12) 0.0135(4) Uani 1 1 d . A .
H12A H 0.5746 0.9532 0.3011 0.016 Uiso 1 1 calc R . .
H12B H 0.5136 0.8650 0.3390 0.016 Uiso 1 1 calc R . .
C13 C 0.97895(18) 0.89118(14) 0.56566(11) 0.0167(4) Uani 1 1 d . . .
H13A H 1.0544 0.9301 0.5614 0.025 Uiso 1 1 calc R A .
H13B H 0.9898 0.8327 0.5766 0.025 Uiso 1 1 calc R . .
H13C H 0.9430 0.9122 0.6087 0.025 Uiso 1 1 calc R . .
C14 C 0.59715(18) 0.94076(14) 0.47048(12) 0.0177(5) Uani 1 1 d . . .
H14A H 0.5759 0.9876 0.4393 0.027 Uiso 1 1 calc R A .
H14B H 0.6197 0.9610 0.5257 0.027 Uiso 1 1 calc R . .
H14C H 0.5306 0.8911 0.4674 0.027 Uiso 1 1 calc R . .
C15 C 0.94533(17) 0.55172(12) 0.27438(12) 0.0142(4) Uani 1 1 d . A .
H15A H 0.9805 0.5214 0.2359 0.017 Uiso 1 1 calc R . .
H15B H 0.9606 0.5277 0.3269 0.017 Uiso 1 1 calc R . .
C16 C 0.74890(18) 0.46966(13) 0.28372(12) 0.0146(4) Uani 1 1 d . A .
C17 C 0.62573(18) 0.44866(13) 0.26818(12) 0.0169(4) Uani 1 1 d . . .
H17A H 0.5903 0.3945 0.2879 0.020 Uiso 1 1 calc R A .
C18 C 0.54579(18) 0.49255(13) 0.22913(12) 0.0163(4) Uani 1 1 d . A .
C19 C 0.48229(18) 0.60816(13) 0.15623(12) 0.0155(4) Uani 1 1 d . A .
H19A H 0.4152 0.5933 0.1870 0.019 Uiso 1 1 calc R . .
H19B H 0.4555 0.5869 0.1011 0.019 Uiso 1 1 calc R . .
C20 C 0.79940(19) 0.41368(14) 0.34366(13) 0.0197(5) Uani 1 1 d . . .
H20A H 0.8592 0.3906 0.3212 0.030 Uiso 1 1 calc R A .
H20B H 0.7376 0.3656 0.3568 0.030 Uiso 1 1 calc R . .
H20C H 0.8339 0.4487 0.3915 0.030 Uiso 1 1 calc R . .
C21 C 0.41916(19) 0.45284(15) 0.23620(16) 0.0310(6) Uani 1 1 d . . .
H21A H 0.3754 0.4442 0.1835 0.047 Uiso 1 1 calc R A .
H21B H 0.3877 0.4918 0.2682 0.047 Uiso 1 1 calc R . .
H21C H 0.4125 0.3969 0.2615 0.047 Uiso 1 1 calc R . .
C22 C 1.09883(16) 0.77859(13) 0.21534(11) 0.0119(4) Uani 1 1 d . . .
C23 C 1.10463(16) 0.82769(12) 0.28536(11) 0.0104(4) Uani 1 1 d . A .
C24 C 1.05419(16) 0.78699(12) 0.35058(11) 0.0101(4) Uani 1 1 d . . .
C25 C 1.00268(16) 0.69786(12) 0.34591(11) 0.0100(4) Uani 1 1 d . A .
C26 C 1.00300(16) 0.64828(12) 0.27743(11) 0.0115(4) Uani 1 1 d . . .
C27 C 1.04986(17) 0.68884(13) 0.21127(11) 0.0123(4) Uani 1 1 d . A .
C28 C 1.16797(17) 0.92270(12) 0.29167(12) 0.0136(4) Uani 1 1 d . . .
H28A H 1.1338 0.9535 0.3303 0.016 Uiso 1 1 calc R A .
H28B H 1.1568 0.9491 0.2398 0.016 Uiso 1 1 calc R . .
C29 C 1.29760(18) 0.93452(14) 0.31729(13) 0.0191(5) Uani 1 1 d . A .
H29A H 1.3344 0.9965 0.3217 0.029 Uiso 1 1 calc R . .
H29B H 1.3325 0.9062 0.2781 0.029 Uiso 1 1 calc R . .
H29C H 1.3092 0.9085 0.3686 0.029 Uiso 1 1 calc R . .
C30 C 0.94040(17) 0.65633(13) 0.41415(11) 0.0129(4) Uani 1 1 d . . .
H30A H 0.8758 0.6080 0.3928 0.016 Uiso 1 1 calc R A .
H30B H 0.9064 0.6998 0.4394 0.016 Uiso 1 1 calc R . .
C31 C 1.01888(19) 0.62149(14) 0.47734(12) 0.0187(5) Uani 1 1 d . A .
H31A H 0.9737 0.5971 0.5198 0.028 Uiso 1 1 calc R . .
H31B H 1.0831 0.6688 0.4990 0.028 Uiso 1 1 calc R . .
H31C H 1.0500 0.5763 0.4536 0.028 Uiso 1 1 calc R . .
C32 C 1.04318(18) 0.63731(14) 0.13480(12) 0.0183(5) Uani 1 1 d . . .
H32A H 1.0312 0.6747 0.0899 0.022 Uiso 1 1 calc R A .
H32B H 0.9749 0.5880 0.1316 0.022 Uiso 1 1 calc R . .
C33 C 1.1514(2) 0.60234(15) 0.12646(14) 0.0270(5) Uani 1 1 d . A .
H33A H 1.1412 0.5698 0.0761 0.041 Uiso 1 1 calc R . .
H33B H 1.1631 0.5640 0.1700 0.041 Uiso 1 1 calc R . .
H33C H 1.2193 0.6508 0.1280 0.041 Uiso 1 1 calc R . .
C34 C 0.61385(17) 0.83977(13) 0.09583(11) 0.0135(4) Uani 1 1 d . . .
C35 C 0.61099(17) 0.88794(13) 0.16473(12) 0.0130(4) Uani 1 1 d . A .
C36 C 0.57297(17) 0.84446(13) 0.23249(11) 0.0119(4) Uani 1 1 d . . .
C37 C 0.53173(17) 0.75399(13) 0.22855(12) 0.0126(4) Uani 1 1 d . A .
C38 C 0.52635(17) 0.70644(13) 0.15784(12) 0.0131(4) Uani 1 1 d . . .
C39 C 0.56939(17) 0.74955(13) 0.09137(12) 0.0144(4) Uani 1 1 d . A .
C40 C 0.63987(18) 0.98631(13) 0.16444(12) 0.0164(4) Uani 1 1 d . . .
H40A H 0.7021 1.0063 0.1304 0.020 Uiso 1 1 calc R A .
H40B H 0.6689 1.0099 0.2187 0.020 Uiso 1 1 calc R . .
C41 C 0.5333(2) 1.02049(15) 0.13422(14) 0.0258(5) Uani 1 1 d . A .
H41A H 0.5547 1.0839 0.1333 0.039 Uiso 1 1 calc R . .
H41B H 0.4728 1.0028 0.1692 0.039 Uiso 1 1 calc R . .
H41C H 0.5040 0.9968 0.0807 0.039 Uiso 1 1 calc R . .
C42 C 0.49344(18) 0.70692(13) 0.30194(12) 0.0149(4) Uani 1 1 d . . .
H42A H 0.5402 0.7385 0.3493 0.018 Uiso 1 1 calc R A .
H42B H 0.5091 0.6482 0.3002 0.018 Uiso 1 1 calc R . .
C43 C 0.36461(18) 0.69891(14) 0.30974(13) 0.0210(5) Uani 1 1 d . A .
H43A H 0.3438 0.6651 0.3560 0.031 Uiso 1 1 calc R . .
H43B H 0.3179 0.6697 0.2622 0.031 Uiso 1 1 calc R . .
H43C H 0.3497 0.7568 0.3161 0.031 Uiso 1 1 calc R . .
C44 C 0.5667(2) 0.69914(14) 0.01483(12) 0.0210(5) Uani 1 1 d . . .
H44A H 0.5717 0.6390 0.0269 0.025 Uiso 1 1 calc R A .
H44B H 0.6352 0.7259 -0.0118 0.025 Uiso 1 1 calc R . .
C45 C 0.4560(2) 0.69731(16) -0.04128(13) 0.0317(6) Uani 1 1 d . A .
H45A H 0.4562 0.6622 -0.0888 0.047 Uiso 1 1 calc R . .
H45B H 0.4531 0.7565 -0.0560 0.047 Uiso 1 1 calc R . .
H45C H 0.3879 0.6721 -0.0148 0.047 Uiso 1 1 calc R . .
C51 C 1.1448(2) 0.30621(19) 0.13713(18) 0.0487(8) Uani 1 1 d . . .
H51A H 1.1834 0.2748 0.1770 0.073 Uiso 1 1 calc R . .
H51B H 1.1847 0.3676 0.1403 0.073 Uiso 1 1 calc R . .
H51C H 1.1473 0.2819 0.0845 0.073 Uiso 1 1 calc R . .
C52 C 1.0213(2) 0.29771(16) 0.15178(15) 0.0310(6) Uani 1 1 d . . .
C53 C 0.9558(3) 0.35452(16) 0.11904(16) 0.0438(8) Uani 1 1 d . . .
H53A H 0.9896 0.3989 0.0861 0.053 Uiso 1 1 calc R . .
C54 C 0.8422(3) 0.34667(18) 0.13412(18) 0.0464(8) Uani 1 1 d . . .
H54A H 0.7985 0.3856 0.1116 0.056 Uiso 1 1 calc R . .
C55 C 0.7923(3) 0.28250(19) 0.18171(17) 0.0439(7) Uani 1 1 d . . .
H55A H 0.7143 0.2775 0.1921 0.053 Uiso 1 1 calc R . .
C56 C 0.8545(2) 0.22593(18) 0.21402(15) 0.0363(6) Uani 1 1 d . . .
H56A H 0.8199 0.1814 0.2466 0.044 Uiso 1 1 calc R . .
C57 C 0.9679(2) 0.23390(15) 0.19904(14) 0.0287(6) Uani 1 1 d . . .
H57A H 1.0106 0.1944 0.2218 0.034 Uiso 1 1 calc R . .
C61 C 0.4388(2) 0.19653(18) 0.26606(16) 0.0412(7) Uani 1 1 d . . .
H61A H 0.3644 0.2075 0.2777 0.062 Uiso 1 1 calc R . .
H61B H 0.4263 0.1379 0.2429 0.062 Uiso 1 1 calc R . .
H61C H 0.4725 0.2388 0.2286 0.062 Uiso 1 1 calc R . .
C62 C 0.5200(2) 0.20477(14) 0.34079(14) 0.0241(5) Uani 1 1 d . . .
C63 C 0.6100(2) 0.16201(15) 0.34865(15) 0.0300(6) Uani 1 1 d . . .
H63A H 0.6194 0.1260 0.3061 0.036 Uiso 1 1 calc R . .
C64 C 0.6867(2) 0.17059(16) 0.41717(16) 0.0314(6) Uani 1 1 d . . .
H64A H 0.7483 0.1412 0.4210 0.038 Uiso 1 1 calc R . .
C65 C 0.6735(2) 0.22195(16) 0.47987(14) 0.0298(6) Uani 1 1 d . . .
H65A H 0.7252 0.2276 0.5272 0.036 Uiso 1 1 calc R . .
C66 C 0.5845(2) 0.26471(15) 0.47287(14) 0.0295(6) Uani 1 1 d . . .
H66A H 0.5751 0.3002 0.5158 0.035 Uiso 1 1 calc R . .
C67 C 0.5086(2) 0.25692(14) 0.40453(14) 0.0249(5) Uani 1 1 d . . .
H67A H 0.4480 0.2873 0.4008 0.030 Uiso 1 1 calc R . .
C71 C 0.6258(2) 0.5821(2) 0.45013(15) 0.0431(7) Uani 1 1 d . . .
H71A H 0.6602 0.6275 0.4157 0.065 Uiso 1 1 calc R . .
H71B H 0.5504 0.5909 0.4619 0.065 Uiso 1 1 calc R . .
H71C H 0.6153 0.5253 0.4235 0.065 Uiso 1 1 calc R . .
C72 C 0.7047(2) 0.58589(16) 0.52551(14) 0.0263(5) Uani 1 1 d . . .
C73 C 0.72938(19) 0.51067(15) 0.55789(14) 0.0247(5) Uani 1 1 d . . .
H73A H 0.6957 0.4563 0.5317 0.030 Uiso 1 1 calc R . .
C74 C 0.80194(19) 0.51386(15) 0.62745(13) 0.0220(5) Uani 1 1 d . . .
H74A H 0.8177 0.4619 0.6485 0.026 Uiso 1 1 calc R . .
C75 C 0.8519(2) 0.59265(15) 0.66679(14) 0.0246(5) Uani 1 1 d . . .
H75A H 0.9016 0.5950 0.7148 0.029 Uiso 1 1 calc R . .
C76 C 0.8283(2) 0.66758(15) 0.63502(14) 0.0279(6) Uani 1 1 d . . .
H76A H 0.8620 0.7219 0.6613 0.033 Uiso 1 1 calc R . .
C77 C 0.7559(2) 0.66415(15) 0.56517(14) 0.0273(6) Uani 1 1 d . . .
H77A H 0.7410 0.7163 0.5440 0.033 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Br2 0.01422(11) 0.01461(10) 0.01756(11) -0.00030(8) -0.00020(8) 0.00396(8)
Mn1 0.01331(18) 0.0190(2) 0.00796(16) 0.00051(14) 0.00136(13) 0.00464(15)
Mn2 0.01353(18) 0.01351(17) 0.01308(18) 0.00107(14) 0.00130(14) 0.00326(13)
Mn3 0.0115(3) 0.0156(4) 0.0077(3) -0.0004(3) 0.00090(18) 0.0048(3)
Br1 0.01564(15) 0.01211(16) 0.01284(15) 0.00103(13) 0.00049(11) 0.00263(12)
Br3 0.02835(15) 0.03286(15) 0.01603(12) -0.00547(10) 0.00171(10) 0.01170(11)
N1 0.0136(9) 0.0175(9) 0.0099(8) 0.0017(7) 0.0022(7) 0.0025(7)
N2 0.0149(9) 0.0185(9) 0.0099(8) 0.0017(7) 0.0010(7) 0.0034(7)
N3 0.0116(9) 0.0105(8) 0.0102(8) -0.0001(6) 0.0007(7) 0.0034(7)
N4 0.0111(9) 0.0121(8) 0.0108(8) 0.0008(6) 0.0009(7) 0.0030(7)
N5 0.0117(9) 0.0110(8) 0.0151(9) 0.0001(7) -0.0007(7) 0.0021(7)
N6 0.0118(9) 0.0126(8) 0.0162(9) -0.0006(7) 0.0005(7) 0.0028(7)
C1 0.0123(10) 0.0199(11) 0.0114(10) 0.0010(8) 0.0035(8) 0.0019(8)
C2 0.0169(11) 0.0112(10) 0.0127(10) -0.0011(8) 0.0044(8) -0.0011(8)
C3 0.0208(12) 0.0188(11) 0.0096(10) 0.0033(8) 0.0058(9) 0.0023(9)
C4 0.0217(12) 0.0130(10) 0.0121(10) 0.0009(8) 0.0002(9) 0.0019(9)
C5 0.0165(11) 0.0209(11) 0.0129(10) 0.0042(8) -0.0007(9) 0.0055(9)
C6 0.0189(12) 0.0268(12) 0.0129(11) 0.0018(9) 0.0048(9) 0.0023(9)
C7 0.0250(13) 0.0317(13) 0.0130(11) 0.0063(9) 0.0026(9) 0.0086(10)
C8 0.0120(10) 0.0137(10) 0.0105(10) 0.0004(8) 0.0004(8) 0.0024(8)
C9 0.0151(10) 0.0069(9) 0.0119(10) 0.0006(7) 0.0011(8) 0.0000(8)
C10 0.0157(11) 0.0132(10) 0.0101(10) -0.0027(8) 0.0022(8) 0.0025(8)
C11 0.0152(11) 0.0071(9) 0.0145(10) 0.0001(8) 0.0048(8) 0.0012(8)
C12 0.0113(10) 0.0142(10) 0.0156(10) 0.0013(8) 0.0011(8) 0.0044(8)
C13 0.0186(11) 0.0202(11) 0.0111(10) -0.0019(8) -0.0004(9) 0.0051(9)
C14 0.0170(11) 0.0220(11) 0.0155(11) -0.0012(9) 0.0046(9) 0.0062(9)
C15 0.0136(10) 0.0120(10) 0.0171(11) -0.0004(8) 0.0004(8) 0.0036(8)
C16 0.0189(11) 0.0106(10) 0.0147(10) -0.0006(8) 0.0014(9) 0.0043(8)
C17 0.0154(11) 0.0125(10) 0.0215(11) 0.0047(8) 0.0024(9) 0.0003(8)
C18 0.0145(11) 0.0141(10) 0.0188(11) 0.0002(8) 0.0021(9) -0.0001(8)
C19 0.0134(11) 0.0153(10) 0.0172(11) -0.0003(8) -0.0009(9) 0.0036(8)
C20 0.0177(11) 0.0175(11) 0.0227(12) 0.0064(9) -0.0001(9) 0.0026(9)
C21 0.0165(12) 0.0243(13) 0.0515(17) 0.0181(12) 0.0031(11) 0.0028(10)
C22 0.0072(10) 0.0160(10) 0.0131(10) 0.0028(8) 0.0014(8) 0.0035(8)
C23 0.0062(9) 0.0127(10) 0.0126(10) 0.0034(8) 0.0001(8) 0.0029(8)
C24 0.0068(9) 0.0138(10) 0.0101(9) 0.0009(8) -0.0017(8) 0.0046(8)
C25 0.0060(9) 0.0152(10) 0.0098(9) 0.0033(8) -0.0008(8) 0.0053(8)
C26 0.0074(10) 0.0133(10) 0.0144(10) 0.0010(8) -0.0016(8) 0.0053(8)
C27 0.0083(10) 0.0164(10) 0.0132(10) -0.0002(8) -0.0001(8) 0.0054(8)
C28 0.0147(11) 0.0133(10) 0.0127(10) 0.0028(8) 0.0013(8) 0.0032(8)
C29 0.0146(11) 0.0176(11) 0.0230(12) 0.0028(9) 0.0001(9) 0.0000(9)
C30 0.0125(10) 0.0122(10) 0.0143(10) 0.0023(8) 0.0027(8) 0.0025(8)
C31 0.0214(12) 0.0184(11) 0.0170(11) 0.0077(9) 0.0036(9) 0.0053(9)
C32 0.0175(11) 0.0211(11) 0.0147(11) -0.0047(9) 0.0001(9) 0.0020(9)
C33 0.0265(13) 0.0286(13) 0.0279(13) -0.0098(10) 0.0063(11) 0.0092(10)
C34 0.0104(10) 0.0187(11) 0.0119(10) 0.0047(8) -0.0018(8) 0.0054(8)
C35 0.0077(10) 0.0148(10) 0.0163(10) 0.0034(8) -0.0024(8) 0.0040(8)
C36 0.0071(10) 0.0153(10) 0.0140(10) 0.0022(8) -0.0012(8) 0.0050(8)
C37 0.0076(10) 0.0159(10) 0.0149(10) 0.0030(8) -0.0002(8) 0.0043(8)
C38 0.0080(10) 0.0164(10) 0.0145(10) 0.0008(8) -0.0030(8) 0.0040(8)
C39 0.0103(10) 0.0191(11) 0.0138(10) 0.0007(8) -0.0037(8) 0.0057(8)
C40 0.0177(11) 0.0139(10) 0.0176(11) 0.0043(8) 0.0021(9) 0.0036(9)
C41 0.0299(14) 0.0220(12) 0.0289(13) 0.0078(10) 0.0008(11) 0.0139(10)
C42 0.0171(11) 0.0141(10) 0.0127(10) 0.0022(8) -0.0005(8) 0.0030(8)
C43 0.0201(12) 0.0217(12) 0.0205(12) 0.0012(9) 0.0062(9) 0.0016(9)
C44 0.0288(13) 0.0195(11) 0.0144(11) -0.0009(9) 0.0013(9) 0.0057(10)
C45 0.0405(16) 0.0315(14) 0.0165(12) -0.0016(10) -0.0090(11) 0.0007(12)
C51 0.0408(18) 0.0432(18) 0.0520(19) -0.0052(14) 0.0064(15) -0.0119(14)
C52 0.0317(15) 0.0260(13) 0.0299(14) -0.0084(11) -0.0050(11) -0.0006(11)
C53 0.065(2) 0.0197(13) 0.0347(16) -0.0035(11) -0.0162(15) -0.0041(13)
C54 0.056(2) 0.0291(15) 0.0522(19) -0.0203(14) -0.0271(16) 0.0232(14)
C55 0.0421(17) 0.0466(18) 0.0445(17) -0.0205(14) -0.0036(14) 0.0184(14)
C56 0.0385(16) 0.0372(15) 0.0309(14) -0.0113(12) 0.0020(12) 0.0051(13)
C57 0.0348(15) 0.0204(12) 0.0280(13) -0.0031(10) -0.0052(11) 0.0044(11)
C61 0.0457(18) 0.0355(16) 0.0381(16) -0.0003(12) -0.0079(13) 0.0065(13)
C62 0.0259(13) 0.0184(12) 0.0254(12) 0.0042(9) -0.0005(10) 0.0009(10)
C63 0.0350(15) 0.0206(12) 0.0358(15) 0.0003(10) 0.0104(12) 0.0061(11)
C64 0.0222(13) 0.0279(13) 0.0444(16) 0.0110(12) 0.0041(12) 0.0060(11)
C65 0.0236(13) 0.0321(14) 0.0272(13) 0.0128(11) -0.0010(11) -0.0056(11)
C66 0.0350(15) 0.0263(13) 0.0246(13) 0.0031(10) 0.0070(11) -0.0004(11)
C67 0.0248(13) 0.0206(12) 0.0300(13) 0.0053(10) 0.0056(11) 0.0052(10)
C71 0.0346(16) 0.069(2) 0.0307(15) 0.0106(14) 0.0019(13) 0.0225(15)
C72 0.0197(12) 0.0395(15) 0.0236(12) 0.0087(11) 0.0076(10) 0.0123(11)
C73 0.0190(12) 0.0259(12) 0.0286(13) -0.0005(10) 0.0052(10) 0.0028(10)
C74 0.0172(12) 0.0248(12) 0.0265(13) 0.0080(10) 0.0078(10) 0.0072(9)
C75 0.0197(12) 0.0326(13) 0.0213(12) 0.0026(10) 0.0037(10) 0.0052(10)
C76 0.0301(14) 0.0229(12) 0.0321(14) -0.0002(10) 0.0128(11) 0.0045(10)
C77 0.0301(14) 0.0263(13) 0.0330(14) 0.0122(11) 0.0161(11) 0.0159(11)

_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
Br2 Mn2' 1.908(9) . ?
Br2 Mn1' 2.057(9) . ?
Br2 Mn3' 2.31(2) . ?
Br2 Mn1 2.5219(4) . ?
Br2 Mn3 2.5278(13) . ?
Br2 Mn2 2.6482(4) . ?
Mn1 N2 2.0349(17) . ?
Mn1 N1 2.0407(17) . ?
Mn1 Br1 2.5662(5) . ?
Mn2 N6 2.0559(16) . ?
Mn2 N5 2.0704(17) . ?
Mn2 Br3 2.4435(4) . ?
Mn3 N4 2.042(2) . ?
Mn3 N3 2.044(2) . ?
Mn3 Br1 2.5519(13) . ?
Mn1' N1 2.110(8) . ?
Mn1' N2 2.136(9) . ?
Mn1' Br1' 2.826(11) . ?
Mn1' Br3' 2.940(11) . ?
Mn2' N5 2.039(8) . ?
Mn2' N6 2.045(8) . ?
Mn2' Br3' 2.512(11) . ?
Mn3' N4 2.10(3) . ?
Mn3' N3 2.13(3) . ?
Mn3' Br1' 2.59(3) . ?
N1 C2 1.338(2) . ?
N1 C1 1.488(3) . ?
N2 C4 1.340(2) . ?
N2 C5 1.490(3) . ?
N3 C9 1.330(2) . ?
N3 C8 1.491(2) . ?
N4 C11 1.337(2) . ?
N4 C12 1.488(2) . ?
N5 C16 1.331(3) . ?
N5 C15 1.484(2) . ?
N6 C18 1.324(3) . ?
N6 C19 1.487(3) . ?
C1 C22 1.529(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.412(3) . ?
C2 C6 1.512(3) . ?
C3 C4 1.409(3) . ?
C3 H3A 0.9500 . ?
C4 C7 1.511(3) . ?
C5 C34 1.528(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C24 1.524(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.416(3) . ?
C9 C13 1.520(3) . ?
C10 C11 1.413(3) . ?
C10 H10A 0.9500 . ?
C11 C14 1.509(3) . ?
C12 C36 1.520(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C26 1.528(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.423(3) . ?
C16 C20 1.520(3) . ?
C17 C18 1.413(3) . ?
C17 H17A 0.9500 . ?
C18 C21 1.516(3) . ?
C19 C38 1.527(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.406(3) . ?
C22 C27 1.409(3) . ?
C23 C24 1.414(3) . ?
C23 C28 1.522(3) . ?
C24 C25 1.406(3) . ?
C25 C26 1.403(3) . ?
C25 C30 1.524(3) . ?
C26 C27 1.410(3) . ?
C27 C32 1.518(3) . ?
C28 C29 1.525(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.535(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.532(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.403(3) . ?
C34 C39 1.407(3) . ?
C35 C36 1.416(3) . ?
C35 C40 1.519(3) . ?
C36 C37 1.406(3) . ?
C37 C38 1.404(3) . ?
C37 C42 1.523(3) . ?
C38 C39 1.414(3) . ?
C39 C44 1.518(3) . ?
C40 C41 1.528(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.531(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.536(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C51 C52 1.495(4) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C57 1.384(3) . ?
C52 C53 1.399(4) . ?
C53 C54 1.382(4) . ?
C53 H53A 0.9500 . ?
C54 C55 1.377(4) . ?
C54 H54A 0.9500 . ?
C55 C56 1.368(4) . ?
C55 H55A 0.9500 . ?
C56 C57 1.380(4) . ?
C56 H56A 0.9500 . ?
C57 H57A 0.9500 . ?
C61 C62 1.498(3) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.385(3) . ?
C62 C67 1.397(3) . ?
C63 C64 1.387(4) . ?
C63 H63A 0.9500 . ?
C64 C65 1.382(4) . ?
C64 H64A 0.9500 . ?
C65 C66 1.375(3) . ?
C65 H65A 0.9500 . ?
C66 C67 1.380(3) . ?
C66 H66A 0.9500 . ?
C67 H67A 0.9500 . ?
C71 C72 1.498(3) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C77 1.387(3) . ?
C72 C73 1.394(3) . ?
C73 C74 1.382(3) . ?
C73 H73A 0.9500 . ?
C74 C75 1.389(3) . ?
C74 H74A 0.9500 . ?
C75 C76 1.382(3) . ?
C75 H75A 0.9500 . ?
C76 C77 1.384(3) . ?
C76 H76A 0.9500 . ?
C77 H77A 0.9500 . ?

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
Mn2' Br2 Mn1' 118.3(4) . . ?
Mn2' Br2 Mn3' 143.8(7) . . ?
Mn1' Br2 Mn3' 98.0(7) . . ?
Mn2' Br2 Mn1 133.0(3) . . ?
Mn1' Br2 Mn1 14.8(3) . . ?
Mn3' Br2 Mn1 83.2(7) . . ?
Mn2' Br2 Mn3 146.0(3) . . ?
Mn1' Br2 Mn3 95.7(3) . . ?
Mn3' Br2 Mn3 2.2(7) . . ?
Mn1 Br2 Mn3 81.01(3) . . ?
Mn2' Br2 Mn2 13.5(3) . . ?
Mn1' Br2 Mn2 104.8(3) . . ?
Mn3' Br2 Mn2 157.2(7) . . ?
Mn1 Br2 Mn2 119.575(13) . . ?
Mn3 Br2 Mn2 159.42(3) . . ?
N2 Mn1 N1 101.24(7) . . ?
N2 Mn1 Br2 113.32(5) . . ?
N1 Mn1 Br2 113.18(5) . . ?
N2 Mn1 Br1 114.21(5) . . ?
N1 Mn1 Br1 116.05(5) . . ?
Br2 Mn1 Br1 99.511(14) . . ?
N6 Mn2 N5 98.04(7) . . ?
N6 Mn2 Br3 115.92(5) . . ?
N5 Mn2 Br3 120.52(5) . . ?
N6 Mn2 Br2 95.51(5) . . ?
N5 Mn2 Br2 94.35(5) . . ?
Br3 Mn2 Br2 126.305(15) . . ?
N4 Mn3 N3 98.92(8) . . ?
N4 Mn3 Br2 115.87(7) . . ?
N3 Mn3 Br2 117.77(7) . . ?
N4 Mn3 Br1 111.81(7) . . ?
N3 Mn3 Br1 113.42(7) . . ?
Br2 Mn3 Br1 99.74(4) . . ?
Mn3 Br1 Mn1 79.70(3) . . ?
Br2 Mn1' N1 132.7(4) . . ?
Br2 Mn1' N2 131.0(4) . . ?
N1 Mn1' N2 95.8(3) . . ?
Br2 Mn1' Br1' 93.1(3) . . ?
N1 Mn1' Br1' 92.2(4) . . ?
N2 Mn1' Br1' 90.8(4) . . ?
Br2 Mn1' Br3' 75.5(3) . . ?
N1 Mn1' Br3' 96.9(3) . . ?
N2 Mn1' Br3' 95.4(3) . . ?
Br1' Mn1' Br3' 168.4(4) . . ?
Br2 Mn2' N5 123.8(4) . . ?
Br2 Mn2' N6 124.8(4) . . ?
N5 Mn2' N6 99.4(4) . . ?
Br2 Mn2' Br3' 89.4(3) . . ?
N5 Mn2' Br3' 109.8(4) . . ?
N6 Mn2' Br3' 107.9(4) . . ?
N4 Mn3' N3 94.5(10) . . ?
N4 Mn3' Br2 123.3(12) . . ?
N3 Mn3' Br2 124.3(12) . . ?
N4 Mn3' Br1' 110.5(11) . . ?
N3 Mn3' Br1' 110.4(10) . . ?
Br2 Mn3' Br1' 94.0(9) . . ?
Mn3' Br1' Mn1' 75.0(6) . . ?
Mn2' Br3' Mn1' 76.9(3) . . ?
C2 N1 C1 118.28(16) . . ?
C2 N1 Mn1 116.18(14) . . ?
C1 N1 Mn1 125.33(12) . . ?
C2 N1 Mn1' 118.8(3) . . ?
C1 N1 Mn1' 120.4(3) . . ?
Mn1 N1 Mn1' 20.6(3) . . ?
C4 N2 C5 118.81(17) . . ?
C4 N2 Mn1 115.98(14) . . ?
C5 N2 Mn1 124.90(12) . . ?
C4 N2 Mn1' 117.9(3) . . ?
C5 N2 Mn1' 121.0(3) . . ?
Mn1 N2 Mn1' 20.5(3) . . ?
C9 N3 C8 118.70(16) . . ?
C9 N3 Mn3 118.85(14) . . ?
C8 N3 Mn3 122.36(12) . . ?
C9 N3 Mn3' 121.4(7) . . ?
C8 N3 Mn3' 119.8(7) . . ?
Mn3 N3 Mn3' 6.1(7) . . ?
C11 N4 C12 118.45(16) . . ?
C11 N4 Mn3 118.39(14) . . ?
C12 N4 Mn3 122.94(12) . . ?
C11 N4 Mn3' 121.7(7) . . ?
C12 N4 Mn3' 119.8(7) . . ?
Mn3 N4 Mn3' 6.4(7) . . ?
C16 N5 C15 119.32(17) . . ?
C16 N5 Mn2' 118.1(3) . . ?
C15 N5 Mn2' 120.4(3) . . ?
C16 N5 Mn2 114.90(13) . . ?
C15 N5 Mn2 124.64(13) . . ?
Mn2' N5 Mn2 25.5(3) . . ?
C18 N6 C19 119.77(17) . . ?
C18 N6 Mn2' 118.4(3) . . ?
C19 N6 Mn2' 120.4(3) . . ?
C18 N6 Mn2 114.44(13) . . ?
C19 N6 Mn2 123.99(13) . . ?
Mn2' N6 Mn2 25.6(3) . . ?
N1 C1 C22 110.80(15) . . ?
N1 C1 H1A 109.5 . . ?
C22 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
C22 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
N1 C2 C3 124.87(19) . . ?
N1 C2 C6 119.52(18) . . ?
C3 C2 C6 115.60(17) . . ?
C4 C3 C2 133.70(19) . . ?
C4 C3 H3A 113.2 . . ?
C2 C3 H3A 113.2 . . ?
N2 C4 C3 125.24(19) . . ?
N2 C4 C7 119.31(19) . . ?
C3 C4 C7 115.44(18) . . ?
N2 C5 C34 110.98(16) . . ?
N2 C5 H5A 109.4 . . ?
C34 C5 H5A 109.4 . . ?
N2 C5 H5B 109.4 . . ?
C34 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 C24 110.80(15) . . ?
N3 C8 H8A 109.5 . . ?
C24 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
C24 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
N3 C9 C10 124.63(18) . . ?
N3 C9 C13 119.56(18) . . ?
C10 C9 C13 115.81(17) . . ?
C11 C10 C9 132.69(18) . . ?
C11 C10 H10A 113.7 . . ?
C9 C10 H10A 113.7 . . ?
N4 C11 C10 124.81(18) . . ?
N4 C11 C14 119.60(18) . . ?
C10 C11 C14 115.60(17) . . ?
N4 C12 C36 111.70(15) . . ?
N4 C12 H12A 109.3 . . ?
C36 C12 H12A 109.3 . . ?
N4 C12 H12B 109.3 . . ?
C36 C12 H12B 109.3 . . ?
H12A C12 H12B 107.9 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N5 C15 C26 112.53(16) . . ?
N5 C15 H15A 109.1 . . ?
C26 C15 H15A 109.1 . . ?
N5 C15 H15B 109.1 . . ?
C26 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
N5 C16 C17 124.40(19) . . ?
N5 C16 C20 120.42(18) . . ?
C17 C16 C20 115.14(18) . . ?
C18 C17 C16 132.62(19) . . ?
C18 C17 H17A 113.7 . . ?
C16 C17 H17A 113.7 . . ?
N6 C18 C17 124.94(19) . . ?
N6 C18 C21 119.79(19) . . ?
C17 C18 C21 115.26(18) . . ?
N6 C19 C38 111.57(16) . . ?
N6 C19 H19A 109.3 . . ?
C38 C19 H19A 109.3 . . ?
N6 C19 H19B 109.3 . . ?
C38 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 120.77(17) . . ?
C23 C22 C1 120.25(17) . . ?
C27 C22 C1 118.90(17) . . ?
C22 C23 C24 119.16(17) . . ?
C22 C23 C28 120.32(17) . . ?
C24 C23 C28 120.49(17) . . ?
C25 C24 C23 120.04(17) . . ?
C25 C24 C8 118.60(17) . . ?
C23 C24 C8 121.27(17) . . ?
C26 C25 C24 120.47(17) . . ?
C26 C25 C30 120.02(17) . . ?
C24 C25 C30 119.43(17) . . ?
C25 C26 C27 119.81(18) . . ?
C25 C26 C15 118.92(17) . . ?
C27 C26 C15 121.16(17) . . ?
C22 C27 C26 119.60(18) . . ?
C22 C27 C32 119.88(18) . . ?
C26 C27 C32 120.46(18) . . ?
C23 C28 C29 112.29(16) . . ?
C23 C28 H28A 109.1 . . ?
C29 C28 H28A 109.1 . . ?
C23 C28 H28B 109.1 . . ?
C29 C28 H28B 109.1 . . ?
H28A C28 H28B 107.9 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 C31 113.97(16) . . ?
C25 C30 H30A 108.8 . . ?
C31 C30 H30A 108.8 . . ?
C25 C30 H30B 108.8 . . ?
C31 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 C33 113.80(17) . . ?
C27 C32 H32A 108.8 . . ?
C33 C32 H32A 108.8 . . ?
C27 C32 H32B 108.8 . . ?
C33 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C39 120.41(18) . . ?
C35 C34 C5 120.72(18) . . ?
C39 C34 C5 118.80(18) . . ?
C34 C35 C36 119.61(18) . . ?
C34 C35 C40 119.96(18) . . ?
C36 C35 C40 120.26(18) . . ?
C37 C36 C35 119.65(18) . . ?
C37 C36 C12 118.71(17) . . ?
C35 C36 C12 121.60(18) . . ?
C38 C37 C36 120.71(18) . . ?
C38 C37 C42 119.62(18) . . ?
C36 C37 C42 119.68(17) . . ?
C37 C38 C39 119.43(18) . . ?
C37 C38 C19 119.10(17) . . ?
C39 C38 C19 121.31(18) . . ?
C34 C39 C38 119.91(18) . . ?
C34 C39 C44 119.76(18) . . ?
C38 C39 C44 120.32(18) . . ?
C35 C40 C41 111.13(17) . . ?
C35 C40 H40A 109.4 . . ?
C41 C40 H40A 109.4 . . ?
C35 C40 H40B 109.4 . . ?
C41 C40 H40B 109.4 . . ?
H40A C40 H40B 108.0 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C37 C42 C43 113.02(17) . . ?
C37 C42 H42A 109.0 . . ?
C43 C42 H42A 109.0 . . ?
C37 C42 H42B 109.0 . . ?
C43 C42 H42B 109.0 . . ?
H42A C42 H42B 107.8 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C44 C45 112.12(18) . . ?
C39 C44 H44A 109.2 . . ?
C45 C44 H44A 109.2 . . ?
C39 C44 H44B 109.2 . . ?
C45 C44 H44B 109.2 . . ?
H44A C44 H44B 107.9 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C57 C52 C53 117.5(3) . . ?
C57 C52 C51 121.2(2) . . ?
C53 C52 C51 121.3(3) . . ?
C54 C53 C52 120.6(3) . . ?
C54 C53 H53A 119.7 . . ?
C52 C53 H53A 119.7 . . ?
C55 C54 C53 120.1(3) . . ?
C55 C54 H54A 119.9 . . ?
C53 C54 H54A 119.9 . . ?
C56 C55 C54 120.2(3) . . ?
C56 C55 H55A 119.9 . . ?
C54 C55 H55A 119.9 . . ?
C55 C56 C57 119.6(3) . . ?
C55 C56 H56A 120.2 . . ?
C57 C56 H56A 120.2 . . ?
C56 C57 C52 121.9(2) . . ?
C56 C57 H57A 119.0 . . ?
C52 C57 H57A 119.0 . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C63 C62 C67 117.7(2) . . ?
C63 C62 C61 121.2(2) . . ?
C67 C62 C61 121.1(2) . . ?
C62 C63 C64 121.5(2) . . ?
C62 C63 H63A 119.3 . . ?
C64 C63 H63A 119.3 . . ?
C65 C64 C63 120.0(2) . . ?
C65 C64 H64A 120.0 . . ?
C63 C64 H64A 120.0 . . ?
C66 C65 C64 119.1(2) . . ?
C66 C65 H65A 120.4 . . ?
C64 C65 H65A 120.4 . . ?
C65 C66 C67 121.1(2) . . ?
C65 C66 H66A 119.5 . . ?
C67 C66 H66A 119.5 . . ?
C66 C67 C62 120.6(2) . . ?
C66 C67 H67A 119.7 . . ?
C62 C67 H67A 119.7 . . ?
C72 C71 H71A 109.5 . . ?
C72 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C72 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C77 C72 C73 117.9(2) . . ?
C77 C72 C71 121.2(2) . . ?
C73 C72 C71 120.9(2) . . ?
C74 C73 C72 121.1(2) . . ?
C74 C73 H73A 119.4 . . ?
C72 C73 H73A 119.4 . . ?
C73 C74 C75 120.4(2) . . ?
C73 C74 H74A 119.8 . . ?
C75 C74 H74A 119.8 . . ?
C76 C75 C74 118.9(2) . . ?
C76 C75 H75A 120.5 . . ?
C74 C75 H75A 120.5 . . ?
C75 C76 C77 120.5(2) . . ?
C75 C76 H76A 119.7 . . ?
C77 C76 H76A 119.7 . . ?
C76 C77 C72 121.2(2) . . ?
C76 C77 H77A 119.4 . . ?
C72 C77 H77A 119.4 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.070
_database_code_depnum_ccdc_archive 'CCDC 923620'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_ylee37
#TrackingRef 'ylee37.cif'


_audit_update_record             
;
2012-12-18 # Formatted by publCIF
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H71 Br3 Fe3 N6, 2(C7 H8)'
_chemical_formula_sum            'C66 H87 Br3 Fe3 N6'
_chemical_formula_weight         1371.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.8711(12)
_cell_length_b                   15.8346(16)
_cell_length_c                   16.9540(17)
_cell_angle_alpha                90.828(2)
_cell_angle_beta                 96.343(2)
_cell_angle_gamma                102.824(2)
_cell_volume                     3085.9(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9871
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      28.01

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1416
_exptl_absorpt_coefficient_mu    2.683
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6132
_exptl_absorpt_correction_T_max  0.8001
_exptl_absorpt_process_details   
'based on measured indexed crystal faces, Bruker SHELXTL v6.14 (Bruker 2008)'

_exptl_special_details           ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Bruker Triumph'
_diffrn_measurement_device_type  'Bruker APEX-II DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            52627
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0554
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.75
_diffrn_reflns_theta_max         27.50
_reflns_number_total             14157
_reflns_number_gt                10123
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'Bruker APEX2 (Bruker, 2008)'
_computing_cell_refinement       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT (Bruker, 2008)'
_computing_structure_solution    'Bruker SHELXTL (Bruker, 2008)'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
All H atoms were positioned geometrically ( C---H = 0.93/1.00 \%A) and allowed
to ride with <i>U</i>~iso~(H)= 1.2/1.5<i>U</i>~eq~(C).
Methyl ones were allowed to rotate around the corresponding C---C.

The core is partially disordered. Specifically, atoms Fe3 and Br3 are refined
against the minor part of Fe3' and Br3'. Their site occupation factors refined
to 0.981(1) and 0.019(1) for the major and minor parts, respectively.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0363P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14157
_refine_ls_number_parameters     721
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0296
_refine_ls_wR_factor_ref         0.0710
_refine_ls_wR_factor_gt          0.0667
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_restrained_S_all      0.917
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.39786(3) 0.36516(2) 0.13021(2) 0.01624(8) Uani 1 1 d . A .
Fe2 Fe 0.33267(3) 0.36604(2) 0.31884(2) 0.01331(8) Uani 1 1 d . A .
Br1 Br 0.42041(2) 0.485732(15) 0.233008(15) 0.01603(6) Uani 1 1 d . . .
Br2 Br 0.30664(2) 0.249602(15) 0.214501(15) 0.01743(6) Uani 1 1 d . . .
Fe3 Fe 0.23990(3) 0.09017(2) 0.16181(2) 0.01458(9) Uani 0.9813(8) 1 d P A 1
Br3 Br 0.25366(2) 0.04157(2) 0.029808(17) 0.02861(9) Uani 0.9813(8) 1 d P A 1
Br3' Br 0.3019(14) 0.1453(11) 0.0648(11) 0.038(5) Uiso 0.0187(8) 1 d P A 2
Fe3' Fe 0.2472(15) 0.1250(13) 0.1959(13) 0.012(5) Uiso 0.0187(8) 1 d P A 2
N1 N 0.54385(16) 0.34805(12) 0.09265(12) 0.0147(4) Uani 1 1 d . . .
N2 N 0.29967(16) 0.37994(13) 0.03177(12) 0.0164(4) Uani 1 1 d . . .
N3 N 0.43156(15) 0.36375(12) 0.42144(12) 0.0120(4) Uani 1 1 d . . .
N4 N 0.19375(15) 0.39029(12) 0.36235(12) 0.0130(4) Uani 1 1 d . . .
N5 N 0.31662(16) 0.03446(12) 0.25152(12) 0.0139(4) Uani 1 1 d . . .
N6 N 0.07709(16) 0.06388(12) 0.18887(12) 0.0144(4) Uani 1 1 d . . .
C1 C 0.64074(19) 0.31996(16) 0.14088(15) 0.0170(5) Uani 1 1 d . A .
H1A H 0.7050 0.3710 0.1562 0.020 Uiso 1 1 calc R . .
H1B H 0.6707 0.2791 0.1085 0.020 Uiso 1 1 calc R . .
C2 C 0.5579(2) 0.37015(15) 0.01812(15) 0.0164(5) Uani 1 1 d . A .
C3 C 0.4732(2) 0.39524(16) -0.03613(15) 0.0194(6) Uani 1 1 d . . .
H3 H 0.5008 0.4144 -0.0848 0.023 Uiso 1 1 calc R A .
C4 C 0.3566(2) 0.39745(15) -0.03237(15) 0.0170(5) Uani 1 1 d . A .
C5 C 0.1738(2) 0.38230(17) 0.02476(15) 0.0195(6) Uani 1 1 d . A .
H5A H 0.1337 0.3525 -0.0257 0.023 Uiso 1 1 calc R . .
H5B H 0.1661 0.4433 0.0238 0.023 Uiso 1 1 calc R . .
C6 C 0.6713(2) 0.36767(18) -0.01413(16) 0.0232(6) Uani 1 1 d . . .
H6A H 0.7366 0.4003 0.0225 0.035 Uiso 1 1 calc R A .
H6B H 0.6724 0.3938 -0.0662 0.035 Uiso 1 1 calc R . .
H6C H 0.6781 0.3074 -0.0196 0.035 Uiso 1 1 calc R . .
C7 C 0.2922(2) 0.41918(18) -0.10876(16) 0.0255(6) Uani 1 1 d . . .
H7A H 0.2316 0.3686 -0.1291 0.038 Uiso 1 1 calc R A .
H7B H 0.3469 0.4352 -0.1482 0.038 Uiso 1 1 calc R . .
H7C H 0.2565 0.4678 -0.0985 0.038 Uiso 1 1 calc R . .
C8 C 0.54564(19) 0.33846(15) 0.42467(14) 0.0139(5) Uani 1 1 d . A .
H8A H 0.5557 0.3035 0.4718 0.017 Uiso 1 1 calc R . .
H8B H 0.6092 0.3913 0.4303 0.017 Uiso 1 1 calc R . .
C9 C 0.40031(19) 0.38824(14) 0.48982(14) 0.0131(5) Uani 1 1 d . A .
C10 C 0.2940(2) 0.41247(15) 0.49610(15) 0.0160(5) Uani 1 1 d . . .
H10 H 0.2854 0.4321 0.5478 0.019 Uiso 1 1 calc R A .
C11 C 0.19859(19) 0.41254(14) 0.43905(15) 0.0141(5) Uani 1 1 d . A .
C12 C 0.08387(19) 0.39104(15) 0.31053(14) 0.0151(5) Uani 1 1 d . A .
H12A H 0.0793 0.4518 0.3010 0.018 Uiso 1 1 calc R . .
H12B H 0.0166 0.3637 0.3382 0.018 Uiso 1 1 calc R . .
C13 C 0.4805(2) 0.39249(16) 0.56613(15) 0.0185(5) Uani 1 1 d . . .
H13A H 0.4914 0.3343 0.5781 0.028 Uiso 1 1 calc R A .
H13B H 0.4463 0.4152 0.6096 0.028 Uiso 1 1 calc R . .
H13C H 0.5560 0.4308 0.5602 0.028 Uiso 1 1 calc R . .
C14 C 0.0964(2) 0.43980(16) 0.46966(15) 0.0193(6) Uani 1 1 d . . .
H14A H 0.0766 0.4870 0.4382 0.029 Uiso 1 1 calc R A .
H14B H 0.1171 0.4597 0.5255 0.029 Uiso 1 1 calc R . .
H14C H 0.0294 0.3904 0.4651 0.029 Uiso 1 1 calc R . .
C15 C 0.44477(19) 0.05109(15) 0.27445(15) 0.0159(5) Uani 1 1 d . A .
H15A H 0.4795 0.0201 0.2358 0.019 Uiso 1 1 calc R . .
H15B H 0.4601 0.0275 0.3273 0.019 Uiso 1 1 calc R . .
C16 C 0.2486(2) -0.03113(15) 0.28324(15) 0.0162(5) Uani 1 1 d . A .
C17 C 0.1257(2) -0.05315(16) 0.26661(15) 0.0183(5) Uani 1 1 d . . .
H17 H 0.0900 -0.1071 0.2865 0.022 Uiso 1 1 calc R A .
C18 C 0.0467(2) -0.00938(15) 0.22580(15) 0.0178(5) Uani 1 1 d . A .
C19 C -0.0140(2) 0.10753(15) 0.15373(15) 0.0169(5) Uani 1 1 d . A .
H19A H -0.0823 0.0930 0.1837 0.020 Uiso 1 1 calc R . .
H19B H -0.0392 0.0857 0.0981 0.020 Uiso 1 1 calc R . .
C20 C 0.2994(2) -0.08707(16) 0.34330(16) 0.0222(6) Uani 1 1 d . . .
H20A H 0.3606 -0.1091 0.3211 0.033 Uiso 1 1 calc R A .
H20B H 0.2379 -0.1359 0.3555 0.033 Uiso 1 1 calc R . .
H20C H 0.3325 -0.0523 0.3921 0.033 Uiso 1 1 calc R . .
C21 C -0.0810(2) -0.05022(18) 0.2281(2) 0.0347(8) Uani 1 1 d . . .
H21A H -0.1158 -0.0122 0.2592 0.052 Uiso 1 1 calc R A .
H21B H -0.0888 -0.1065 0.2527 0.052 Uiso 1 1 calc R . .
H21C H -0.1209 -0.0584 0.1738 0.052 Uiso 1 1 calc R . .
C22 C 0.60054(19) 0.27630(15) 0.21503(14) 0.0136(5) Uani 1 1 d . . .
C23 C 0.60545(18) 0.32636(15) 0.28529(14) 0.0124(5) Uani 1 1 d . A .
C24 C 0.55358(18) 0.28639(15) 0.35027(14) 0.0118(5) Uani 1 1 d . . .
C25 C 0.50193(18) 0.19739(15) 0.34595(14) 0.0122(5) Uani 1 1 d . A .
C26 C 0.50297(18) 0.14694(15) 0.27719(15) 0.0139(5) Uani 1 1 d . . .
C27 C 0.55062(19) 0.18654(15) 0.21114(15) 0.0140(5) Uani 1 1 d . A .
C28 C 0.66902(19) 0.42041(15) 0.29150(15) 0.0155(5) Uani 1 1 d . . .
H28A H 0.6349 0.4518 0.3302 0.019 Uiso 1 1 calc R A .
H28B H 0.6581 0.4464 0.2392 0.019 Uiso 1 1 calc R . .
C29 C 0.7994(2) 0.43208(16) 0.31765(17) 0.0222(6) Uani 1 1 d . A .
H29A H 0.8368 0.4940 0.3210 0.033 Uiso 1 1 calc R . .
H29B H 0.8340 0.4023 0.2789 0.033 Uiso 1 1 calc R . .
H29C H 0.8108 0.4074 0.3698 0.033 Uiso 1 1 calc R . .
C30 C 0.43978(19) 0.15621(15) 0.41408(14) 0.0150(5) Uani 1 1 d . . .
H30A H 0.3755 0.1075 0.3924 0.018 Uiso 1 1 calc R A .
H30B H 0.4050 0.1996 0.4392 0.018 Uiso 1 1 calc R . .
C31 C 0.5183(2) 0.12219(16) 0.47790(15) 0.0204(6) Uani 1 1 d . A .
H31A H 0.4724 0.0966 0.5198 0.031 Uiso 1 1 calc R . .
H31B H 0.5811 0.1702 0.5008 0.031 Uiso 1 1 calc R . .
H31C H 0.5516 0.0780 0.4540 0.031 Uiso 1 1 calc R . .
C32 C 0.5447(2) 0.13475(16) 0.13394(15) 0.0195(6) Uani 1 1 d . . .
H32A H 0.5332 0.1722 0.0888 0.023 Uiso 1 1 calc R A .
H32B H 0.4762 0.0855 0.1302 0.023 Uiso 1 1 calc R . .
C33 C 0.6533(2) 0.09969(18) 0.12614(17) 0.0281(7) Uani 1 1 d . A .
H33A H 0.6439 0.0673 0.0752 0.042 Uiso 1 1 calc R . .
H33B H 0.6642 0.0612 0.1697 0.042 Uiso 1 1 calc R . .
H33C H 0.7215 0.1481 0.1285 0.042 Uiso 1 1 calc R . .
C34 C 0.11657(19) 0.33837(15) 0.09407(15) 0.0146(5) Uani 1 1 d . . .
C35 C 0.11369(19) 0.38680(15) 0.16376(15) 0.0148(5) Uani 1 1 d . A .
C36 C 0.07673(18) 0.34306(15) 0.23131(15) 0.0133(5) Uani 1 1 d . . .
C37 C 0.03501(18) 0.25245(15) 0.22738(14) 0.0132(5) Uani 1 1 d . A .
C38 C 0.02963(18) 0.20547(15) 0.15520(15) 0.0147(5) Uani 1 1 d . . .
C39 C 0.07219(19) 0.24823(16) 0.08901(15) 0.0157(5) Uani 1 1 d . A .
C40 C 0.1419(2) 0.48491(15) 0.16384(16) 0.0187(5) Uani 1 1 d . . .
H40A H 0.2044 0.5051 0.1298 0.022 Uiso 1 1 calc R A .
H40B H 0.1706 0.5086 0.2185 0.022 Uiso 1 1 calc R . .
C41 C 0.0349(2) 0.51879(18) 0.13324(18) 0.0295(7) Uani 1 1 d . A .
H41A H 0.0556 0.5823 0.1341 0.044 Uiso 1 1 calc R . .
H41B H -0.0267 0.4995 0.1673 0.044 Uiso 1 1 calc R . .
H41C H 0.0073 0.4963 0.0787 0.044 Uiso 1 1 calc R . .
C42 C -0.0023(2) 0.20559(16) 0.30028(15) 0.0176(5) Uani 1 1 d . . .
H42A H 0.0449 0.2370 0.3480 0.021 Uiso 1 1 calc R A .
H42B H 0.0132 0.1468 0.2979 0.021 Uiso 1 1 calc R . .
C43 C -0.1317(2) 0.19787(17) 0.30840(17) 0.0248(6) Uani 1 1 d . A .
H43A H -0.1513 0.1671 0.3565 0.037 Uiso 1 1 calc R . .
H43B H -0.1790 0.1656 0.2619 0.037 Uiso 1 1 calc R . .
H43C H -0.1474 0.2559 0.3119 0.037 Uiso 1 1 calc R . .
C44 C 0.0690(2) 0.19841(17) 0.01111(15) 0.0220(6) Uani 1 1 d . . .
H44A H 0.0732 0.1379 0.0222 0.026 Uiso 1 1 calc R A .
H44B H 0.1377 0.2251 -0.0155 0.026 Uiso 1 1 calc R . .
C45 C -0.0418(2) 0.19822(19) -0.04441(17) 0.0305(7) Uani 1 1 d . A .
H45A H -0.0412 0.1655 -0.0938 0.046 Uiso 1 1 calc R . .
H45B H -0.0454 0.2580 -0.0565 0.046 Uiso 1 1 calc R . .
H45C H -0.1099 0.1711 -0.0185 0.046 Uiso 1 1 calc R . .
C46 C 0.0190(2) 0.70278(17) 0.34081(18) 0.0280(6) Uani 1 1 d . . .
C47 C 0.0084(2) 0.75580(17) 0.40432(18) 0.0286(7) Uani 1 1 d . . .
H47 H -0.0524 0.7862 0.4005 0.034 Uiso 1 1 calc R . .
C48 C 0.0850(3) 0.76482(19) 0.47275(18) 0.0343(7) Uani 1 1 d . . .
H48 H 0.0762 0.8010 0.5158 0.041 Uiso 1 1 calc R . .
C49 C 0.1736(2) 0.72218(19) 0.47920(19) 0.0345(7) Uani 1 1 d . . .
H49 H 0.2262 0.7288 0.5265 0.041 Uiso 1 1 calc R . .
C50 C 0.1866(2) 0.66976(19) 0.4172(2) 0.0363(8) Uani 1 1 d . . .
H50 H 0.2480 0.6400 0.4215 0.044 Uiso 1 1 calc R . .
C51 C 0.1094(3) 0.66048(18) 0.34827(19) 0.0339(7) Uani 1 1 d . . .
H51 H 0.1189 0.6244 0.3054 0.041 Uiso 1 1 calc R . .
C52 C -0.0637(3) 0.6933(2) 0.2657(2) 0.0460(9) Uani 1 1 d . . .
H52A H -0.0292 0.7333 0.2268 0.069 Uiso 1 1 calc R . .
H52B H -0.1369 0.7069 0.2774 0.069 Uiso 1 1 calc R . .
H52C H -0.0789 0.6336 0.2440 0.069 Uiso 1 1 calc R . .
C53 C 0.4811(2) 0.20405(18) 0.84977(18) 0.0312(7) Uani 1 1 d . . .
C54 C 0.5502(3) 0.14817(19) 0.87930(19) 0.0398(8) Uani 1 1 d . . .
H54 H 0.5192 0.1025 0.9120 0.048 Uiso 1 1 calc R . .
C55 C 0.6631(3) 0.1586(2) 0.8615(2) 0.0424(9) Uani 1 1 d . . .
H55 H 0.7093 0.1202 0.8821 0.051 Uiso 1 1 calc R . .
C56 C 0.7092(3) 0.2244(2) 0.8139(2) 0.0419(9) Uani 1 1 d . . .
H56 H 0.7868 0.2312 0.8016 0.050 Uiso 1 1 calc R . .
C57 C 0.6427(2) 0.28013(19) 0.78438(18) 0.0335(7) Uani 1 1 d . . .
H57 H 0.6741 0.3257 0.7517 0.040 Uiso 1 1 calc R . .
C58 C 0.5300(2) 0.26949(18) 0.80248(18) 0.0290(7) Uani 1 1 d . . .
H58 H 0.4846 0.3083 0.7818 0.035 Uiso 1 1 calc R . .
C59 C 0.3581(3) 0.1929(2) 0.8683(2) 0.0481(9) Uani 1 1 d . . .
H59A H 0.3580 0.2156 0.9223 0.072 Uiso 1 1 calc R . .
H59B H 0.3197 0.1312 0.8641 0.072 Uiso 1 1 calc R . .
H59C H 0.3161 0.2245 0.8304 0.072 Uiso 1 1 calc R . .
C60 C 0.2036(2) 0.0844(2) 0.52586(17) 0.0284(7) Uani 1 1 d . . .
C61 C 0.2554(2) 0.16368(19) 0.56557(18) 0.0313(7) Uani 1 1 d . . .
H61 H 0.2408 0.2157 0.5439 0.038 Uiso 1 1 calc R . .
C62 C 0.3272(2) 0.16775(19) 0.63544(19) 0.0323(7) Uani 1 1 d . . .
H62 H 0.3607 0.2224 0.6617 0.039 Uiso 1 1 calc R . .
C63 C 0.3513(2) 0.09372(19) 0.66785(17) 0.0278(7) Uani 1 1 d . . .
H63 H 0.4011 0.0968 0.7161 0.033 Uiso 1 1 calc R . .
C64 C 0.3015(2) 0.01468(18) 0.62892(17) 0.0260(6) Uani 1 1 d . . .
H64 H 0.3177 -0.0370 0.6505 0.031 Uiso 1 1 calc R . .
C65 C 0.2287(2) 0.01031(18) 0.55918(17) 0.0266(6) Uani 1 1 d . . .
H65 H 0.1950 -0.0446 0.5334 0.032 Uiso 1 1 calc R . .
C66 C 0.1253(3) 0.0802(3) 0.4499(2) 0.0487(9) Uani 1 1 d . . .
H66A H 0.1159 0.0236 0.4228 0.073 Uiso 1 1 calc R . .
H66B H 0.1595 0.1261 0.4157 0.073 Uiso 1 1 calc R . .
H66C H 0.0492 0.0884 0.4614 0.073 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.01530(17) 0.0227(2) 0.0116(2) 0.00165(15) 0.00266(15) 0.00554(14)
Fe2 0.01283(16) 0.01839(19) 0.01007(19) 0.00055(14) 0.00243(14) 0.00587(14)
Br1 0.01715(12) 0.01589(13) 0.01513(14) 0.00184(10) 0.00237(10) 0.00361(9)
Br2 0.01617(12) 0.01734(13) 0.01919(15) 0.00079(10) 0.00181(10) 0.00479(9)
Fe3 0.01413(18) 0.0150(2) 0.0150(2) 0.00124(17) 0.00223(15) 0.00389(14)
Br3 0.03018(16) 0.03985(18) 0.01890(17) -0.00546(12) 0.00220(12) 0.01522(13)
N1 0.0149(10) 0.0175(11) 0.0116(11) 0.0011(8) 0.0020(9) 0.0029(8)
N2 0.0164(10) 0.0194(11) 0.0138(12) 0.0022(9) 0.0035(9) 0.0036(8)
N3 0.0119(9) 0.0123(10) 0.0122(11) 0.0000(8) 0.0012(8) 0.0036(8)
N4 0.0109(9) 0.0146(10) 0.0134(11) -0.0010(8) 0.0011(8) 0.0031(8)
N5 0.0120(9) 0.0129(10) 0.0166(12) 0.0008(8) 0.0006(8) 0.0031(8)
N6 0.0122(10) 0.0151(11) 0.0162(12) 0.0011(8) 0.0003(9) 0.0041(8)
C1 0.0137(12) 0.0210(13) 0.0161(14) 0.0007(11) 0.004(1) 0.0025(10)
C2 0.0195(12) 0.0145(13) 0.0138(14) -0.0013(10) 0.0051(11) -0.0006(10)
C3 0.0251(13) 0.0236(14) 0.0095(13) 0.0038(10) 0.0060(11) 0.0033(11)
C4 0.0250(13) 0.0143(13) 0.0115(13) 0.0016(10) 0.0015(11) 0.0041(10)
C5 0.0182(12) 0.0238(14) 0.0172(15) 0.0044(11) 0.0000(11) 0.0073(10)
C6 0.0224(13) 0.0313(15) 0.0154(15) 0.0006(12) 0.0075(11) 0.0023(11)
C7 0.0300(15) 0.0335(16) 0.0161(15) 0.0079(12) 0.0046(12) 0.0123(12)
C8 0.0115(11) 0.0163(12) 0.0139(14) 0.0005(10) 0.0006(10) 0.0033(9)
C9 0.0154(11) 0.0089(11) 0.0135(13) 0.0000(9) 0.0023(10) -0.0007(9)
C10 0.0189(12) 0.0177(13) 0.0121(13) -0.0032(10) 0.0046(10) 0.0046(10)
C11 0.0152(12) 0.0102(12) 0.0176(14) 0.0006(10) 0.0053(10) 0.0027(9)
C12 0.0125(11) 0.0163(13) 0.0182(14) 0.0022(10) 0.002(1) 0.0065(9)
C13 0.0192(12) 0.0227(14) 0.0145(14) -0.0020(11) 0.0020(11) 0.0069(10)
C14 0.0184(12) 0.0238(14) 0.0182(15) -0.0004(11) 0.0056(11) 0.0085(10)
C15 0.0148(12) 0.0166(13) 0.0175(14) 0.0004(10) 0.001(1) 0.0068(9)
C16 0.0210(13) 0.0125(12) 0.0158(14) -0.0006(10) 0.0017(11) 0.0054(10)
C17 0.0174(12) 0.0132(12) 0.0237(15) 0.0034(10) 0.0025(11) 0.002(1)
C18 0.0156(12) 0.0153(13) 0.0218(15) -0.0009(11) 0.0042(11) 0.0015(10)
C19 0.0137(12) 0.0178(13) 0.0181(15) 0.0002(10) -0.0009(10) 0.0026(10)
C20 0.0212(13) 0.0195(14) 0.0253(16) 0.0067(11) 0.0017(12) 0.0036(10)
C21 0.0167(13) 0.0253(16) 0.060(2) 0.0173(14) 0.0030(14) 0.0011(11)
C22 0.0083(11) 0.0186(13) 0.0155(14) 0.003(1) 0.0032(10) 0.0051(9)
C23 0.0083(11) 0.0142(12) 0.0153(14) 0.0019(10) -0.0005(10) 0.0045(9)
C24 0.0072(10) 0.0167(12) 0.0121(13) 0.0001(10) -0.0020(9) 0.0055(9)
C25 0.0079(10) 0.0160(12) 0.0139(13) 0.0026(10) -0.0012(9) 0.0059(9)
C26 0.0085(11) 0.0149(12) 0.0187(14) 0.001(1) -0.0011(10) 0.0049(9)
C27 0.0089(11) 0.0192(13) 0.0151(14) -0.0003(10) 0.0002(10) 0.0061(9)
C28 0.0143(12) 0.0166(13) 0.0159(14) 0.0024(10) 0.0031(10) 0.0035(9)
C29 0.0157(12) 0.0206(14) 0.0284(16) 0.0026(11) 0.0003(11) 0.001(1)
C30 0.0144(12) 0.0147(12) 0.0165(14) 0.0022(10) 0.0029(10) 0.0041(9)
C31 0.0224(13) 0.0221(14) 0.0183(15) 0.0078(11) 0.0056(11) 0.0068(11)
C32 0.0182(12) 0.0235(14) 0.0161(14) -0.0036(11) 0.0024(11) 0.003(1)
C33 0.0294(15) 0.0316(16) 0.0263(17) -0.0102(13) 0.0076(13) 0.0117(12)
C34 0.0112(11) 0.0199(13) 0.0140(14) 0.0055(10) -0.0019(10) 0.0077(9)
C35 0.0083(11) 0.0170(13) 0.0200(15) 0.0032(10) -0.0004(10) 0.0056(9)
C36 0.0084(11) 0.0173(12) 0.0153(14) 0.0024(10) -0.0007(10) 0.0061(9)
C37 0.0077(11) 0.0170(12) 0.0154(14) 0.0028(10) -0.0017(10) 0.0049(9)
C38 0.0084(11) 0.0189(13) 0.0169(14) 0.0017(10) -0.0028(10) 0.0053(9)
C39 0.0112(11) 0.0202(13) 0.0161(14) 0.0018(10) -0.0026(10) 0.0060(9)
C40 0.0198(13) 0.0171(13) 0.0194(15) 0.0048(11) 0.0013(11) 0.005(1)
C41 0.0333(16) 0.0247(15) 0.0342(18) 0.0073(13) 0.0010(14) 0.0151(12)
C42 0.0189(12) 0.0182(13) 0.0155(14) 0.0023(10) 0.0004(11) 0.0045(10)
C43 0.0209(13) 0.0262(15) 0.0263(17) 0.0008(12) 0.0082(12) 0.0001(11)
C44 0.0289(14) 0.0225(14) 0.0159(15) 0.0016(11) 0.0017(12) 0.0087(11)
C45 0.0351(16) 0.0348(17) 0.0176(16) -0.0020(13) -0.0062(13) 0.0040(13)
C46 0.0300(15) 0.0214(15) 0.0303(18) 0.0047(12) 0.0006(13) 0.0021(12)
C47 0.0270(15) 0.0249(15) 0.0361(19) 0.0067(13) 0.0094(14) 0.0076(12)
C48 0.0386(17) 0.0332(17) 0.0283(18) 0.0036(13) 0.0096(15) -0.0006(13)
C49 0.0276(15) 0.0363(18) 0.0344(19) 0.0126(14) 0.0014(14) -0.0036(13)
C50 0.0260(15) 0.0325(17) 0.052(2) 0.0144(15) 0.0080(15) 0.0081(13)
C51 0.0386(17) 0.0239(16) 0.042(2) 0.0003(14) 0.0145(15) 0.0083(13)
C52 0.051(2) 0.040(2) 0.044(2) 0.0034(16) -0.0085(17) 0.0087(16)
C53 0.0328(16) 0.0243(16) 0.0318(18) -0.0066(13) -0.0028(14) 0.0002(12)
C54 0.057(2) 0.0198(16) 0.035(2) -0.0032(13) -0.0124(17) 0.0018(14)
C55 0.046(2) 0.0317(18) 0.048(2) -0.0178(16) -0.0183(17) 0.0190(15)
C56 0.0365(17) 0.042(2) 0.047(2) -0.0198(17) -0.0016(16) 0.0129(15)
C57 0.0366(17) 0.0298(17) 0.0318(19) -0.0083(14) 0.0036(14) 0.0033(13)
C58 0.0300(15) 0.0225(15) 0.0332(18) -0.0037(13) -0.0031(13) 0.0066(12)
C59 0.0385(18) 0.041(2) 0.056(3) -0.0020(17) 0.0065(17) -0.0094(15)
C60 0.0203(14) 0.0445(18) 0.0252(17) 0.0086(14) 0.0092(12) 0.0142(13)
C61 0.0330(16) 0.0303(17) 0.039(2) 0.0143(14) 0.0197(15) 0.0169(13)
C62 0.0307(16) 0.0270(16) 0.041(2) -0.0020(14) 0.0136(15) 0.0053(12)
C63 0.0220(14) 0.0372(17) 0.0247(17) 0.0007(13) 0.0056(12) 0.0063(12)
C64 0.0201(13) 0.0295(16) 0.0315(18) 0.0102(13) 0.0084(13) 0.0089(11)
C65 0.0208(14) 0.0273(15) 0.0318(18) -0.0004(13) 0.0062(13) 0.0038(11)
C66 0.0390(19) 0.077(3) 0.036(2) 0.0123(18) 0.0029(16) 0.0273(18)

_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
Fe1 N2 1.975(2) . ?
Fe1 N1 1.9824(19) . ?
Fe1 Br2 2.4699(5) . ?
Fe1 Br1 2.5156(5) . ?
Fe2 N4 1.9883(18) . ?
Fe2 N3 1.994(2) . ?
Fe2 Br2 2.4812(4) . ?
Fe2 Br1 2.5165(5) . ?
Br2 Fe3' 1.95(2) . ?
Br2 Fe3 2.5864(5) . ?
Fe3 N6 1.9909(19) . ?
Fe3 N5 2.003(2) . ?
Fe3 Br3 2.3905(5) . ?
Br3' Fe3' 2.39(3) . ?
Fe3' N5 2.004(19) . ?
Fe3' N6 2.026(18) . ?
N1 C2 1.334(3) . ?
N1 C1 1.490(3) . ?
N2 C4 1.343(3) . ?
N2 C5 1.495(3) . ?
N3 C9 1.333(3) . ?
N3 C8 1.491(3) . ?
N4 C11 1.334(3) . ?
N4 C12 1.492(3) . ?
N5 C16 1.327(3) . ?
N5 C15 1.491(3) . ?
N6 C18 1.324(3) . ?
N6 C19 1.484(3) . ?
C1 C22 1.516(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.414(3) . ?
C2 C6 1.515(3) . ?
C3 C4 1.401(3) . ?
C3 H3 0.9500 . ?
C4 C7 1.513(4) . ?
C5 C34 1.522(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C24 1.520(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.413(3) . ?
C9 C13 1.511(3) . ?
C10 C11 1.406(3) . ?
C10 H10 0.9500 . ?
C11 C14 1.514(3) . ?
C12 C36 1.518(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C26 1.519(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.417(3) . ?
C16 C20 1.521(3) . ?
C17 C18 1.414(3) . ?
C17 H17 0.9500 . ?
C18 C21 1.515(3) . ?
C19 C38 1.521(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.410(3) . ?
C22 C27 1.411(3) . ?
C23 C24 1.411(3) . ?
C23 C28 1.509(3) . ?
C24 C25 1.404(3) . ?
C25 C26 1.406(3) . ?
C25 C30 1.517(3) . ?
C26 C27 1.404(3) . ?
C27 C32 1.521(3) . ?
C28 C29 1.531(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.532(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.530(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C39 1.405(3) . ?
C34 C35 1.407(3) . ?
C35 C36 1.408(3) . ?
C35 C40 1.515(3) . ?
C36 C37 1.408(3) . ?
C37 C38 1.411(3) . ?
C37 C42 1.509(3) . ?
C38 C39 1.403(3) . ?
C39 C44 1.521(3) . ?
C40 C41 1.527(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.535(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.530(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C51 1.381(4) . ?
C46 C47 1.389(4) . ?
C46 C52 1.503(4) . ?
C47 C48 1.378(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.366(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.373(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.388(4) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C58 1.383(4) . ?
C53 C54 1.397(4) . ?
C53 C59 1.501(4) . ?
C54 C55 1.381(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.380(5) . ?
C55 H55 0.9500 . ?
C56 C57 1.374(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.381(4) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C65 1.386(4) . ?
C60 C61 1.396(4) . ?
C60 C66 1.494(4) . ?
C61 C62 1.373(4) . ?
C61 H61 0.9500 . ?
C62 C63 1.375(4) . ?
C62 H62 0.9500 . ?
C63 C64 1.383(4) . ?
C63 H63 0.9500 . ?
C64 C65 1.377(4) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?

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 Fe1 N1 104.00(8) . . ?
N2 Fe1 Br2 114.63(6) . . ?
N1 Fe1 Br2 114.28(6) . . ?
N2 Fe1 Br1 113.48(6) . . ?
N1 Fe1 Br1 115.82(6) . . ?
Br2 Fe1 Br1 95.102(16) . . ?
N4 Fe2 N3 98.24(8) . . ?
N4 Fe2 Br2 119.37(5) . . ?
N3 Fe2 Br2 121.18(5) . . ?
N4 Fe2 Br1 111.34(6) . . ?
N3 Fe2 Br1 112.53(6) . . ?
Br2 Fe2 Br1 94.799(16) . . ?
Fe1 Br1 Fe2 84.177(15) . . ?
Fe3' Br2 Fe1 132.7(6) . . ?
Fe3' Br2 Fe2 141.4(6) . . ?
Fe1 Br2 Fe2 85.880(16) . . ?
Fe3' Br2 Fe3 11.4(6) . . ?
Fe1 Br2 Fe3 121.301(16) . . ?
Fe2 Br2 Fe3 152.818(17) . . ?
N6 Fe3 N5 100.05(8) . . ?
N6 Fe3 Br3 112.63(6) . . ?
N5 Fe3 Br3 117.39(6) . . ?
N6 Fe3 Br2 99.81(6) . . ?
N5 Fe3 Br2 98.54(6) . . ?
Br3 Fe3 Br2 124.449(18) . . ?
Br2 Fe3' N5 124.4(10) . . ?
Br2 Fe3' N6 124.7(10) . . ?
N5 Fe3' N6 98.8(8) . . ?
Br2 Fe3' Br3' 86.7(8) . . ?
N5 Fe3' Br3' 111.9(10) . . ?
N6 Fe3' Br3' 109.2(10) . . ?
C2 N1 C1 118.11(19) . . ?
C2 N1 Fe1 115.21(16) . . ?
C1 N1 Fe1 126.50(15) . . ?
C4 N2 C5 118.3(2) . . ?
C4 N2 Fe1 115.07(16) . . ?
C5 N2 Fe1 126.27(16) . . ?
C9 N3 C8 117.20(19) . . ?
C9 N3 Fe2 121.14(15) . . ?
C8 N3 Fe2 121.60(14) . . ?
C11 N4 C12 117.34(18) . . ?
C11 N4 Fe2 120.48(15) . . ?
C12 N4 Fe2 122.03(14) . . ?
C16 N5 C15 118.6(2) . . ?
C16 N5 Fe3 115.93(16) . . ?
C15 N5 Fe3 124.55(16) . . ?
C16 N5 Fe3' 119.9(5) . . ?
C15 N5 Fe3' 119.9(5) . . ?
Fe3 N5 Fe3' 22.4(6) . . ?
C18 N6 C19 119.69(19) . . ?
C18 N6 Fe3 114.66(15) . . ?
C19 N6 Fe3 123.81(16) . . ?
C18 N6 Fe3' 119.5(6) . . ?
C19 N6 Fe3' 120.1(6) . . ?
Fe3 N6 Fe3' 22.3(6) . . ?
N1 C1 C22 111.18(18) . . ?
N1 C1 H1A 109.4 . . ?
C22 C1 H1A 109.4 . . ?
N1 C1 H1B 109.4 . . ?
C22 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
N1 C2 C3 125.1(2) . . ?
N1 C2 C6 119.6(2) . . ?
C3 C2 C6 115.3(2) . . ?
C4 C3 C2 132.7(2) . . ?
C4 C3 H3 113.6 . . ?
C2 C3 H3 113.6 . . ?
N2 C4 C3 125.2(2) . . ?
N2 C4 C7 119.4(2) . . ?
C3 C4 C7 115.3(2) . . ?
N2 C5 C34 110.8(2) . . ?
N2 C5 H5A 109.5 . . ?
C34 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
C34 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 C24 111.39(18) . . ?
N3 C8 H8A 109.3 . . ?
C24 C8 H8A 109.3 . . ?
N3 C8 H8B 109.3 . . ?
C24 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
N3 C9 C10 123.5(2) . . ?
N3 C9 C13 120.4(2) . . ?
C10 C9 C13 116.1(2) . . ?
C11 C10 C9 131.2(2) . . ?
C11 C10 H10 114.4 . . ?
C9 C10 H10 114.4 . . ?
N4 C11 C10 124.4(2) . . ?
N4 C11 C14 119.9(2) . . ?
C10 C11 C14 115.7(2) . . ?
N4 C12 C36 112.05(17) . . ?
N4 C12 H12A 109.2 . . ?
C36 C12 H12A 109.2 . . ?
N4 C12 H12B 109.2 . . ?
C36 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N5 C15 C26 112.58(18) . . ?
N5 C15 H15A 109.1 . . ?
C26 C15 H15A 109.1 . . ?
N5 C15 H15B 109.1 . . ?
C26 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
N5 C16 C17 123.9(2) . . ?
N5 C16 C20 121.0(2) . . ?
C17 C16 C20 115.1(2) . . ?
C18 C17 C16 131.7(2) . . ?
C18 C17 H17 114.2 . . ?
C16 C17 H17 114.2 . . ?
N6 C18 C17 124.7(2) . . ?
N6 C18 C21 119.6(2) . . ?
C17 C18 C21 115.6(2) . . ?
N6 C19 C38 111.86(18) . . ?
N6 C19 H19A 109.2 . . ?
C38 C19 H19A 109.2 . . ?
N6 C19 H19B 109.2 . . ?
C38 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 120.6(2) . . ?
C23 C22 C1 119.9(2) . . ?
C27 C22 C1 119.3(2) . . ?
C22 C23 C24 119.0(2) . . ?
C22 C23 C28 120.2(2) . . ?
C24 C23 C28 120.8(2) . . ?
C25 C24 C23 120.4(2) . . ?
C25 C24 C8 118.0(2) . . ?
C23 C24 C8 121.5(2) . . ?
C24 C25 C26 120.3(2) . . ?
C24 C25 C30 119.9(2) . . ?
C26 C25 C30 119.7(2) . . ?
C27 C26 C25 119.8(2) . . ?
C27 C26 C15 121.4(2) . . ?
C25 C26 C15 118.7(2) . . ?
C26 C27 C22 119.8(2) . . ?
C26 C27 C32 120.9(2) . . ?
C22 C27 C32 119.3(2) . . ?
C23 C28 C29 112.45(19) . . ?
C23 C28 H28A 109.1 . . ?
C29 C28 H28A 109.1 . . ?
C23 C28 H28B 109.1 . . ?
C29 C28 H28B 109.1 . . ?
H28A C28 H28B 107.8 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 C31 114.09(19) . . ?
C25 C30 H30A 108.7 . . ?
C31 C30 H30A 108.7 . . ?
C25 C30 H30B 108.7 . . ?
C31 C30 H30B 108.7 . . ?
H30A C30 H30B 107.6 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 C33 113.8(2) . . ?
C27 C32 H32A 108.8 . . ?
C33 C32 H32A 108.8 . . ?
C27 C32 H32B 108.8 . . ?
C33 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C39 C34 C35 120.6(2) . . ?
C39 C34 C5 119.1(2) . . ?
C35 C34 C5 120.3(2) . . ?
C34 C35 C36 119.2(2) . . ?
C34 C35 C40 120.0(2) . . ?
C36 C35 C40 120.6(2) . . ?
C37 C36 C35 120.3(2) . . ?
C37 C36 C12 118.1(2) . . ?
C35 C36 C12 121.5(2) . . ?
C36 C37 C38 119.7(2) . . ?
C36 C37 C42 120.2(2) . . ?
C38 C37 C42 120.1(2) . . ?
C39 C38 C37 120.0(2) . . ?
C39 C38 C19 121.6(2) . . ?
C37 C38 C19 118.1(2) . . ?
C38 C39 C34 119.8(2) . . ?
C38 C39 C44 120.8(2) . . ?
C34 C39 C44 119.4(2) . . ?
C35 C40 C41 111.2(2) . . ?
C35 C40 H40A 109.4 . . ?
C41 C40 H40A 109.4 . . ?
C35 C40 H40B 109.4 . . ?
C41 C40 H40B 109.4 . . ?
H40A C40 H40B 108.0 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C37 C42 C43 112.8(2) . . ?
C37 C42 H42A 109.0 . . ?
C43 C42 H42A 109.0 . . ?
C37 C42 H42B 109.0 . . ?
C43 C42 H42B 109.0 . . ?
H42A C42 H42B 107.8 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C44 C45 111.7(2) . . ?
C39 C44 H44A 109.3 . . ?
C45 C44 H44A 109.3 . . ?
C39 C44 H44B 109.3 . . ?
C45 C44 H44B 109.3 . . ?
H44A C44 H44B 108.0 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C51 C46 C47 117.8(3) . . ?
C51 C46 C52 121.1(3) . . ?
C47 C46 C52 121.1(3) . . ?
C48 C47 C46 120.8(3) . . ?
C48 C47 H47 119.6 . . ?
C46 C47 H47 119.6 . . ?
C49 C48 C47 120.5(3) . . ?
C49 C48 H48 119.7 . . ?
C47 C48 H48 119.7 . . ?
C48 C49 C50 119.9(3) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C49 C50 C51 119.7(3) . . ?
C49 C50 H50 120.2 . . ?
C51 C50 H50 120.2 . . ?
C46 C51 C50 121.2(3) . . ?
C46 C51 H51 119.4 . . ?
C50 C51 H51 119.4 . . ?
C46 C52 H52A 109.5 . . ?
C46 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C46 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C58 C53 C54 117.6(3) . . ?
C58 C53 C59 121.3(3) . . ?
C54 C53 C59 121.1(3) . . ?
C55 C54 C53 120.7(3) . . ?
C55 C54 H54 119.7 . . ?
C53 C54 H54 119.7 . . ?
C56 C55 C54 120.3(3) . . ?
C56 C55 H55 119.8 . . ?
C54 C55 H55 119.8 . . ?
C57 C56 C55 119.9(3) . . ?
C57 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
C56 C57 C58 119.5(3) . . ?
C56 C57 H57 120.2 . . ?
C58 C57 H57 120.2 . . ?
C57 C58 C53 122.0(3) . . ?
C57 C58 H58 119.0 . . ?
C53 C58 H58 119.0 . . ?
C53 C59 H59A 109.5 . . ?
C53 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C53 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C65 C60 C61 117.4(3) . . ?
C65 C60 C66 121.6(3) . . ?
C61 C60 C66 120.9(3) . . ?
C62 C61 C60 121.1(3) . . ?
C62 C61 H61 119.4 . . ?
C60 C61 H61 119.4 . . ?
C61 C62 C63 120.8(3) . . ?
C61 C62 H62 119.6 . . ?
C63 C62 H62 119.6 . . ?
C62 C63 C64 118.8(3) . . ?
C62 C63 H63 120.6 . . ?
C64 C63 H63 120.6 . . ?
C65 C64 C63 120.5(3) . . ?
C65 C64 H64 119.8 . . ?
C63 C64 H64 119.8 . . ?
C64 C65 C60 121.3(3) . . ?
C64 C65 H65 119.3 . . ?
C60 C65 H65 119.3 . . ?
C60 C66 H66A 109.5 . . ?
C60 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C60 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.969
_refine_diff_density_min         -1.021
_refine_diff_density_rms         0.076



_database_code_depnum_ccdc_archive 'CCDC 923621'