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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_HIG-326-CCD-1
_database_code_depnum_ccdc_archive 'CCDC 1042856'
_audit_update_record             
;
2015-01-09 deposited with the CCDC.
2015-02-03 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C14 H14 Br2 N2'
_chemical_formula_moiety         'C14 H14 Br N2, Br'
_chemical_formula_weight         370.09
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'C 2 2 21'
_space_group_name_Hall           'C 2c 2'
_space_group_IT_number           20
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 +X,-Y,-Z
3 -X,+Y,1/2-Z
4 -X,-Y,1/2+Z
5 1/2+X,1/2+Y,+Z
6 1/2+X,1/2-Y,-Z
7 1/2-X,1/2+Y,1/2-Z
8 1/2-X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   7.3088(17)
_cell_length_b                   31.966(9)
_cell_length_c                   12.460(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     2911.0(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3417
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      27.37
_cell_measurement_temperature    113
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1456.00
_exptl_absorpt_coefficient_mu    5.570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.190
_exptl_absorpt_correction_T_max  0.248

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      113
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            13401
_diffrn_reflns_av_R_equivalents  0.0871
_diffrn_reflns_theta_max         26.911
_diffrn_reflns_theta_min         3.028
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             3143
_reflns_number_gt                2489
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0472
_refine_ls_wR_factor_ref         0.1014
_refine_ls_wR_factor_gt          0.0935
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3143
_refine_ls_number_parameters     163
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0297P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.00
_refine_diff_density_min         -0.78
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 805 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.033(11)

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Br Br -0.2901 2.4595
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.76874(14) 0.92668(2) 0.85941(5) 0.0369(2) Uani 1 8 d . . .
Br2 Br 1.25089(13) 0.81959(2) 0.36706(5) 0.0285(2) Uani 1 8 d . . .
N1 N 0.7047(12) 0.78184(19) 0.5421(5) 0.045(2) Uani 1 8 d . . .
N2 N 0.6991(10) 0.82965(18) 0.3945(4) 0.0312(17) Uani 1 8 d . . .
C1 C 0.7540(14) 0.7865(2) 0.4303(5) 0.039(2) Uani 1 8 d . . .
C2 C 0.7980(12) 0.8642(2) 0.4584(5) 0.0277(19) Uani 1 8 d . . .
C3 C 0.7641(13) 0.8559(2) 0.5773(5) 0.0266(17) Uani 1 8 d . . .
C4 C 0.7727(11) 0.8888(2) 0.6511(5) 0.0292(17) Uani 1 8 d . . .
C5 C 0.7607(14) 0.8808(2) 0.7598(5) 0.0312(18) Uani 1 8 d . . .
C6 C 0.7391(17) 0.8398(2) 0.7978(5) 0.044(2) Uani 1 8 d . . .
C7 C 0.7257(17) 0.8069(2) 0.7249(6) 0.042(3) Uani 1 8 d . . .
C8 C 0.7390(16) 0.8151(2) 0.6132(5) 0.0316(19) Uani 1 8 d . . .
C9 C 0.7398(13) 0.9077(2) 0.4195(5) 0.0233(15) Uani 1 8 d . . .
C10 C 0.8736(12) 0.9359(3) 0.3902(6) 0.033(2) Uani 1 8 d . . .
C11 C 0.8245(12) 0.9773(3) 0.3597(9) 0.037(2) Uani 1 8 d . . .
C12 C 0.6439(13) 0.9889(3) 0.3627(9) 0.037(2) Uani 1 8 d . . .
C13 C 0.5060(12) 0.9604(3) 0.3903(6) 0.033(2) Uani 1 8 d . . .
C14 C 0.5569(11) 0.9192(2) 0.4200(6) 0.0294(19) Uani 1 8 d . . .
H1 H 0.65403 0.75856 0.56523 0.0540 Uiso 1 8 calc R . .
H1A H 0.69039 0.76518 0.3865 0.0471 Uiso 1 8 calc R . .
H1B H 0.88756 0.7827 0.42128 0.0471 Uiso 1 8 calc R . .
H2A H 0.57608 0.8327 0.40269 0.0375 Uiso 1 8 calc R . .
H2B H 0.72536 0.83263 0.32347 0.0375 Uiso 1 8 calc R . .
H2 H 0.93222 0.8612 0.44493 0.0332 Uiso 1 8 calc R . .
H4 H 0.78685 0.91676 0.62638 0.0351 Uiso 1 8 calc R . .
H6 H 0.73367 0.83451 0.87276 0.0531 Uiso 1 8 calc R . .
H7 H 0.7078 0.77911 0.74986 0.0509 Uiso 1 8 calc R . .
H10 H 0.99849 0.92774 0.39049 0.0391 Uiso 1 8 calc R . .
H11 H 0.91559 0.99667 0.33761 0.0441 Uiso 1 8 calc R . .
H12 H 0.61151 1.01691 0.34562 0.0438 Uiso 1 8 calc R . .
H13 H 0.38092 0.96844 0.38899 0.0394 Uiso 1 8 calc R . .
H14 H 0.46595 0.89953 0.44037 0.0353 Uiso 1 8 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Br1 C5 1.923(7) yes . .
N1 C1 1.446(9) yes . .
N1 C8 1.407(9) yes . .
N2 C1 1.504(9) yes . .
N2 C2 1.541(9) yes . .
C2 C3 1.526(9) yes . .
C2 C9 1.534(10) yes . .
C3 C4 1.400(9) yes . .
C3 C8 1.389(9) yes . .
C4 C5 1.381(9) yes . .
C5 C6 1.402(10) yes . .
C6 C7 1.393(10) yes . .
C7 C8 1.421(9) yes . .
C9 C10 1.379(12) yes . .
C9 C14 1.386(12) yes . .
C10 C11 1.422(12) yes . .
C11 C12 1.371(13) yes . .
C12 C13 1.403(12) yes . .
C13 C14 1.416(11) yes . .
N1 H1 0.880 no . .
N2 H2A 0.910 no . .
N2 H2B 0.910 no . .
C1 H1A 0.990 no . .
C1 H1B 0.990 no . .
C2 H2 1.000 no . .
C4 H4 0.950 no . .
C6 H6 0.950 no . .
C7 H7 0.950 no . .
C10 H10 0.950 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C1 N1 C8 118.9(6) yes . . .
C1 N2 C2 112.2(6) yes . . .
N1 C1 N2 108.3(6) yes . . .
N2 C2 C3 107.5(6) yes . . .
N2 C2 C9 110.9(6) yes . . .
C3 C2 C9 114.8(6) yes . . .
C2 C3 C4 120.0(6) yes . . .
C2 C3 C8 119.8(6) yes . . .
C4 C3 C8 120.0(6) yes . . .
C3 C4 C5 120.1(6) yes . . .
Br1 C5 C4 119.3(5) yes . . .
Br1 C5 C6 119.9(5) yes . . .
C4 C5 C6 120.8(6) yes . . .
C5 C6 C7 119.6(6) yes . . .
C6 C7 C8 119.6(7) yes . . .
N1 C8 C3 122.0(6) yes . . .
N1 C8 C7 117.7(6) yes . . .
C3 C8 C7 119.9(6) yes . . .
C2 C9 C10 118.7(8) yes . . .
C2 C9 C14 120.4(7) yes . . .
C10 C9 C14 120.8(7) yes . . .
C9 C10 C11 120.0(8) yes . . .
C10 C11 C12 119.1(8) yes . . .
C11 C12 C13 121.5(8) yes . . .
C12 C13 C14 118.6(8) yes . . .
C9 C14 C13 119.9(7) yes . . .
C1 N1 H1 120.546 no . . .
C8 N1 H1 120.535 no . . .
C1 N2 H2A 109.176 no . . .
C1 N2 H2B 109.172 no . . .
C2 N2 H2A 109.161 no . . .
C2 N2 H2B 109.168 no . . .
H2A N2 H2B 107.874 no . . .
N1 C1 H1A 110.037 no . . .
N1 C1 H1B 110.037 no . . .
N2 C1 H1A 110.020 no . . .
N2 C1 H1B 110.031 no . . .
H1A C1 H1B 108.390 no . . .
N2 C2 H2 107.778 no . . .
C3 C2 H2 107.780 no . . .
C9 C2 H2 107.781 no . . .
C3 C4 H4 119.964 no . . .
C5 C4 H4 119.978 no . . .
C5 C6 H6 120.216 no . . .
C7 C6 H6 120.222 no . . .
C6 C7 H7 120.180 no . . .
C8 C7 H7 120.200 no . . .
C9 C10 H10 119.997 no . . .
C11 C10 H10 119.997 no . . .
C10 C11 H11 120.415 no . . .
C12 C11 H11 120.441 no . . .
C11 C12 H12 119.253 no . . .
C13 C12 H12 119.257 no . . .
C12 C13 H13 120.677 no . . .
C14 C13 H13 120.677 no . . .
C9 C14 H14 120.065 no . . .
C13 C14 H14 120.045 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C1 N1 C8 C3 20.3(14) no . . . .
C1 N1 C8 C7 -167.1(8) no . . . .
C8 N1 C1 N2 -42.7(11) no . . . .
C1 N2 C2 C3 -54.0(8) no . . . .
C1 N2 C2 C9 179.7(6) no . . . .
C2 N2 C1 N1 61.1(8) no . . . .
N2 C2 C3 C4 -155.1(6) no . . . .
N2 C2 C3 C8 29.9(10) no . . . .
N2 C2 C9 C10 -127.0(6) no . . . .
N2 C2 C9 C14 56.9(7) no . . . .
C3 C2 C9 C10 110.9(7) no . . . .
C3 C2 C9 C14 -65.2(8) no . . . .
C9 C2 C3 C4 -31.1(11) no . . . .
C9 C2 C3 C8 153.9(7) no . . . .
C2 C3 C4 C5 -173.4(7) no . . . .
C2 C3 C8 N1 -13.8(15) no . . . .
C2 C3 C8 C7 173.7(8) no . . . .
C4 C3 C8 N1 171.2(8) no . . . .
C4 C3 C8 C7 -1.2(14) no . . . .
C8 C3 C4 C5 1.6(13) no . . . .
C3 C4 C5 Br1 -179.0(7) no . . . .
C3 C4 C5 C6 -0.2(13) no . . . .
Br1 C5 C6 C7 177.3(7) no . . . .
C4 C5 C6 C7 -1.4(16) no . . . .
C5 C6 C7 C8 1.7(17) no . . . .
C6 C7 C8 N1 -173.1(10) no . . . .
C6 C7 C8 C3 -0.4(17) no . . . .
C2 C9 C10 C11 -176.4(5) no . . . .
C2 C9 C14 C13 176.1(5) no . . . .
C10 C9 C14 C13 0.0(10) no . . . .
C14 C9 C10 C11 -0.3(10) no . . . .
C9 C10 C11 C12 1.8(12) no . . . .
C10 C11 C12 C13 -3.0(15) no . . . .
C11 C12 C13 C14 2.7(14) no . . . .
C12 C13 C14 C9 -1.2(11) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
N1 C2 2.912(9) no . .
N2 C8 2.780(9) no . .
N2 C14 3.062(10) no . .
C1 C3 2.876(9) no . .
C3 C6 2.801(9) no . .
C3 C10 3.553(10) no . .
C3 C14 3.199(10) no . .
C4 C7 2.797(10) no . .
C4 C9 2.958(9) no . .
C4 C14 3.423(10) no . .
C5 C8 2.787(9) no . .
C9 C12 2.780(11) no . .
C10 C13 2.798(12) no . .
C11 C14 2.800(12) no . .
Br1 C4 3.566(8) no . 3_756
Br2 N1 3.451(6) no . 6_566
Br2 N2 3.309(7) no . 1_655
Br2 N2 3.295(6) no . 3_755
N1 Br2 3.451(6) no . 6_466
N2 Br2 3.309(7) no . 1_455
N2 Br2 3.295(6) no . 3_755
C4 Br1 3.566(8) no . 3_756
C4 C5 3.596(13) no . 3_756
C5 C4 3.596(13) no . 3_756
C5 C5 3.507(15) no . 3_756
C6 C7 3.568(17) no . 3_656
C7 C6 3.568(17) no . 3_656
C7 C7 3.358(17) no . 3_656
C12 C12 3.495(15) no . 2_576
C12 C12 3.508(15) no . 3_655
C12 C13 3.459(13) no . 3_655
C13 C12 3.459(13) no . 3_655
C13 C13 3.496(11) no . 3_655
Br1 H4 2.9237 no . .
Br1 H6 2.9621 no . .
N1 H2A 2.5579 no . .
N1 H2B 3.1745 no . .
N1 H2 3.2658 no . .
N1 H7 2.5906 no . .
N2 H1 3.1305 no . .
N2 H14 2.8671 no . .
C1 H2 2.7254 no . .
C2 H1A 3.3816 no . .
C2 H1B 2.7251 no . .
C2 H4 2.6857 no . .
C2 H10 2.6441 no . .
C2 H14 2.6863 no . .
C3 H1 3.2161 no . .
C3 H1B 3.1723 no . .
C3 H2A 2.6778 no . .
C3 H2B 3.2612 no . .
C3 H7 3.2879 no . .
C3 H14 3.0998 no . .
C4 H2 2.9560 no . .
C4 H6 3.2748 no . .
C4 H14 3.4695 no . .
C5 H7 3.2755 no . .
C6 H4 3.2765 no . .
C7 H1 2.5731 no . .
C8 H1A 3.2635 no . .
C8 H1B 2.8229 no . .
C8 H2A 2.9344 no . .
C8 H2 2.9254 no . .
C8 H4 3.2719 no . .
C8 H6 3.2936 no . .
C9 H2A 2.6882 no . .
C9 H2B 2.6840 no . .
C9 H4 2.6167 no . .
C9 H11 3.2826 no . .
C9 H13 3.2852 no . .
C10 H2B 3.5737 no . .
C10 H2 2.5211 no . .
C10 H4 3.0714 no . .
C10 H12 3.2675 no . .
C10 H14 3.2588 no . .
C11 H13 3.2745 no . .
C12 H10 3.2649 no . .
C12 H14 3.2852 no . .
C13 H11 3.2774 no . .
C14 H2A 2.7773 no . .
C14 H2B 3.2592 no . .
C14 H2 3.3253 no . .
C14 H4 3.0724 no . .
C14 H10 3.2596 no . .
C14 H12 3.2821 no . .
H1 H1A 2.2527 no . .
H1 H1B 2.5934 no . .
H1 H2A 3.1690 no . .
H1 H7 2.4244 no . .
H1A H2A 2.3232 no . .
H1A H2B 2.3088 no . .
H1B H2A 2.7912 no . .
H1B H2B 2.3319 no . .
H1B H2 2.5475 no . .
H2A H2 2.8075 no . .
H2A H14 2.3307 no . .
H2B H2 2.3260 no . .
H2B H14 3.2077 no . .
H2 H4 3.0650 no . .
H2 H10 2.2845 no . .
H4 H10 3.3398 no . .
H4 H14 3.3430 no . .
H6 H7 2.3488 no . .
H10 H11 2.3783 no . .
H11 H12 2.3169 no . .
H12 H13 2.3522 no . .
H13 H14 2.3766 no . .
Br1 H4 3.2683 no . 3_756
Br1 H10 3.5505 no . 3_756
Br1 H11 3.3764 no . 4_775
Br1 H12 3.3314 no . 2_576
Br1 H12 3.3173 no . 4_675
Br1 H13 3.5785 no . 3_656
Br1 H13 3.5457 no . 4_675
Br1 H14 3.1494 no . 3_656
Br2 H1 2.7301 no . 6_566
Br2 H1B 2.9831 no . .
Br2 H2A 2.4539 no . 1_655
Br2 H2B 3.5347 no . 1_655
Br2 H2B 2.4165 no . 3_755
Br2 H2 2.8522 no . .
Br2 H6 3.2786 no . 3_756
Br2 H7 3.4893 no . 6_566
Br2 H14 3.1360 no . 1_655
N1 H1B 3.1364 no . 6_466
C1 H1 3.2598 no . 6_566
C1 H7 3.0878 no . 8_664
C4 H12 3.2355 no . 2_576
C6 H1A 3.5704 no . 8_665
C7 H1A 3.1202 no . 8_665
C7 H7 3.3055 no . 3_656
C8 H6 3.5141 no . 3_656
C11 H4 3.4014 no . 2_576
C11 H11 3.1683 no . 3_755
C11 H13 3.4551 no . 3_655
C12 H4 3.1941 no . 2_576
C12 H12 3.3198 no . 3_655
C12 H13 3.2082 no . 3_655
C13 H12 3.4573 no . 2_576
C13 H12 3.5558 no . 3_655
C13 H13 3.5856 no . 3_655
C14 H12 3.5852 no . 2_576
H1 Br2 2.7301 no . 6_466
H1 C1 3.2598 no . 6_466
H1 H1A 3.5243 no . 6_466
H1 H1B 2.3581 no . 6_466
H1 H7 3.5684 no . 3_656
H1A C6 3.5704 no . 8_664
H1A C7 3.1202 no . 8_664
H1A H1 3.5243 no . 6_566
H1A H6 3.2392 no . 8_664
H1A H7 2.3359 no . 8_664
H1B Br2 2.9831 no . .
H1B N1 3.1364 no . 6_566
H1B H1 2.3581 no . 6_566
H1B H7 2.9919 no . 8_664
H2A Br2 2.4539 no . 1_455
H2A H2B 3.5769 no . 3_655
H2A H6 3.5995 no . 3_656
H2B Br2 3.5347 no . 1_455
H2B Br2 2.4165 no . 3_755
H2B H2A 3.5769 no . 3_655
H2 Br2 2.8522 no . .
H2 H6 3.4425 no . 3_756
H4 Br1 3.2683 no . 3_756
H4 C11 3.4014 no . 2_576
H4 C12 3.1941 no . 2_576
H4 H11 2.9571 no . 2_576
H4 H12 2.5019 no . 2_576
H6 Br2 3.2786 no . 3_756
H6 C8 3.5141 no . 3_656
H6 H1A 3.2392 no . 8_665
H6 H2A 3.5995 no . 3_656
H6 H2 3.4425 no . 3_756
H6 H14 3.4452 no . 3_656
H7 Br2 3.4893 no . 6_466
H7 C1 3.0878 no . 8_665
H7 C7 3.3055 no . 3_656
H7 H1 3.5684 no . 3_656
H7 H1A 2.3359 no . 8_665
H7 H1B 2.9919 no . 8_665
H7 H7 3.0375 no . 3_656
H10 Br1 3.5505 no . 3_756
H10 H10 3.5010 no . 3_755
H10 H13 3.0831 no . 1_655
H10 H14 3.5878 no . 1_655
H11 Br1 3.3764 no . 4_774
H11 C11 3.1683 no . 3_755
H11 H4 2.9571 no . 2_576
H11 H11 2.5077 no . 3_755
H11 H13 3.5764 no . 1_655
H12 Br1 3.3314 no . 2_576
H12 Br1 3.3173 no . 4_674
H12 C4 3.2355 no . 2_576
H12 C12 3.3198 no . 3_655
H12 C13 3.4573 no . 2_576
H12 C13 3.5558 no . 3_655
H12 C14 3.5852 no . 2_576
H12 H4 2.5019 no . 2_576
H12 H12 2.8870 no . 3_655
H12 H13 3.3089 no . 3_655
H13 Br1 3.5785 no . 3_656
H13 Br1 3.5457 no . 4_674
H13 C11 3.4551 no . 3_655
H13 C12 3.2082 no . 3_655
H13 C13 3.5856 no . 3_655
H13 H10 3.0831 no . 1_455
H13 H11 3.5764 no . 1_455
H13 H12 3.3089 no . 3_655
H13 H13 3.4240 no . 2_576
H14 Br1 3.1494 no . 3_656
H14 Br2 3.1360 no . 1_455
H14 H6 3.4452 no . 3_656
H14 H10 3.5878 no . 1_455

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N2 H2A Br2 . . 1_455 3.309(7) 0.910 2.454 156.6 no
N2 H2B Br2 . . 3_755 3.295(6) 0.910 2.417 162.1 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_EMR821____________________
_database_code_depnum_ccdc_archive 'CCDC 1042857'
_audit_update_record             
;
2015-01-09 deposited with the CCDC.
2015-02-03 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C72 H76 Br2 Ir2 N4'
_chemical_formula_moiety         '2(C33 H38 Br Ir N2), C6'
_chemical_formula_weight         1541.67
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
_space_group_IT_number           4
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   14.4388(5)
_cell_length_b                   14.3302(5)
_cell_length_c                   14.9599(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.1029(10)
_cell_angle_gamma                90.0000
_cell_volume                     3087.43(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    62984
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      27.43
_cell_measurement_temperature    113
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1520.00
_exptl_absorpt_coefficient_mu    5.662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.318
_exptl_absorpt_correction_T_max  0.568

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      113
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            59618
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_theta_max         27.427
_diffrn_reflns_theta_min         3.052
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_point_group_measured_fraction_full 0.955
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             13297
_reflns_number_gt                11093
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.0716
_refine_ls_wR_factor_gt          0.0688
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         13297
_refine_ls_number_parameters     695
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0333P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.36
_refine_diff_density_min         -1.84
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 4315 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.022(4)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ir Ir -1.4442 7.9887
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Br Br -0.2901 2.4595
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.80519(2) 0.13173(2) 0.09730(2) 0.01553(9) Uani 1 2 d . . .
Ir2 Ir 1.22792(2) 0.38033(3) 0.30020(2) 0.01629(9) Uani 1 2 d . . .
Br1 Br 0.87902(9) 0.28362(9) 0.13011(10) 0.0492(4) Uani 1 2 d . . .
Br2 Br 1.30633(10) 0.53061(10) 0.27591(10) 0.0474(4) Uani 1 2 d . . .
N1 N 0.6672(5) 0.2274(5) -0.0312(5) 0.0160(17) Uani 1 2 d . . .
N2 N 0.6234(6) 0.2338(6) 0.1124(5) 0.0210(19) Uani 1 2 d . . .
N3 N 1.0460(5) 0.4746(5) 0.3279(5) 0.0172(17) Uani 1 2 d . . .
N4 N 1.1434(5) 0.4733(6) 0.4538(5) 0.0201(18) Uani 1 2 d . . .
C1 C 0.6869(7) 0.2016(7) 0.0566(6) 0.018(2) Uani 1 2 d . . .
C2 C 0.5526(7) 0.3051(7) 0.0859(7) 0.025(2) Uani 1 2 d . . .
C3 C 0.5136(7) 0.2775(8) -0.0068(7) 0.026(2) Uani 1 2 d . . .
C4 C 0.4185(7) 0.2876(8) -0.0349(8) 0.031(3) Uani 1 2 d . . .
C5 C 0.3879(8) 0.2686(9) -0.1251(8) 0.039(3) Uani 1 2 d . . .
C6 C 0.4521(7) 0.2408(8) -0.1828(7) 0.034(3) Uani 1 2 d . . .
C7 C 0.5452(7) 0.2250(8) -0.1549(7) 0.028(3) Uani 1 2 d . . .
C8 C 0.5744(7) 0.2455(7) -0.0653(6) 0.020(2) Uani 1 2 d . . .
C9 C 0.7396(6) 0.2105(6) -0.0961(6) 0.015(2) Uani 1 2 d . . .
C10 C 0.7681(6) 0.2944(7) -0.1441(6) 0.020(2) Uani 1 2 d . . .
C11 C 0.7951(6) 0.3760(8) -0.0969(6) 0.0196(19) Uani 1 2 d . . .
C12 C 0.8292(7) 0.4517(7) -0.1419(7) 0.026(2) Uani 1 2 d . . .
C13 C 0.8377(8) 0.4490(8) -0.2339(7) 0.030(3) Uani 1 2 d . . .
C14 C 0.8111(7) 0.3687(8) -0.2817(7) 0.029(3) Uani 1 2 d . . .
C15 C 0.7759(7) 0.2926(8) -0.2365(7) 0.027(3) Uani 1 2 d . . .
C16 C 0.6272(8) 0.2002(8) 0.2054(6) 0.027(2) Uani 1 2 d . . .
C17 C 0.5666(6) 0.1165(7) 0.2206(6) 0.022(2) Uani 1 2 d . . .
C18 C 0.4923(8) 0.0926(8) 0.1611(8) 0.034(3) Uani 1 2 d . . .
C19 C 0.4356(8) 0.0150(8) 0.1771(8) 0.036(3) Uani 1 2 d . . .
C20 C 0.4563(10) -0.0389(10) 0.2545(10) 0.057(4) Uani 1 2 d . . .
C21 C 0.5296(11) -0.0149(11) 0.3122(10) 0.060(4) Uani 1 2 d . . .
C22 C 0.5826(8) 0.0612(9) 0.2934(8) 0.040(3) Uani 1 2 d . . .
C23 C 0.5941(7) 0.4061(7) 0.0892(7) 0.028(3) Uani 1 2 d . . .
C24 C 0.6476(9) 0.4292(8) 0.1795(8) 0.040(3) Uani 1 2 d . . .
C25 C 0.5165(8) 0.4792(9) 0.0680(10) 0.043(4) Uani 1 2 d . . .
C26 C 0.7597(7) 0.0125(7) 0.0249(6) 0.020(2) Uani 1 2 d . . .
C27 C 0.7427(7) 0.0010(7) 0.1157(6) 0.023(2) Uani 1 2 d . . .
C28 C 0.7963(7) -0.0637(7) 0.1813(7) 0.025(2) Uani 1 2 d . . .
C29 C 0.8790(8) -0.0125(8) 0.2328(7) 0.032(3) Uani 1 2 d . . .
C30 C 0.9171(6) 0.0665(7) 0.1805(7) 0.021(2) Uani 1 2 d . . .
C31 C 0.9406(7) 0.0605(8) 0.0917(7) 0.024(2) Uani 1 2 d . . .
C32 C 0.9326(6) -0.0308(7) 0.0365(7) 0.022(2) Uani 1 2 d . . .
C33 C 0.8388(7) -0.0337(7) -0.0209(7) 0.023(2) Uani 1 2 d . . .
C34 C 1.1320(7) 0.4507(6) 0.3671(6) 0.016(2) Uani 1 2 d . . .
C35 C 1.0831(7) 0.5423(7) 0.4967(6) 0.025(2) Uani 1 2 d . . .
C36 C 0.9844(8) 0.5141(8) 0.4708(7) 0.030(3) Uani 1 2 d . . .
C37 C 0.9128(8) 0.5178(8) 0.5261(7) 0.032(3) Uani 1 2 d . . .
C38 C 0.8237(10) 0.4915(9) 0.4950(8) 0.046(4) Uani 1 2 d . . .
C39 C 0.8054(8) 0.4607(8) 0.4061(8) 0.038(3) Uani 1 2 d . . .
C40 C 0.8789(7) 0.4560(8) 0.3508(7) 0.026(2) Uani 1 2 d . . .
C41 C 0.9686(7) 0.4831(7) 0.3811(6) 0.022(2) Uani 1 2 d . . .
C42 C 1.0279(7) 0.4634(7) 0.2301(6) 0.018(2) Uani 1 2 d . . .
C43 C 0.9875(7) 0.5476(7) 0.1828(6) 0.017(2) Uani 1 2 d . . .
C44 C 0.9021(7) 0.5425(7) 0.1306(7) 0.021(2) Uani 1 2 d . . .
C45 C 0.8664(7) 0.6179(7) 0.0819(6) 0.025(2) Uani 1 2 d . . .
C46 C 0.9187(7) 0.7008(7) 0.0822(7) 0.021(2) Uani 1 2 d . . .
C47 C 1.0010(7) 0.7080(7) 0.1347(7) 0.024(2) Uani 1 2 d . . .
C48 C 1.0351(6) 0.6316(8) 0.1846(6) 0.0208(19) Uani 1 2 d . . .
C49 C 1.2252(7) 0.4364(7) 0.5085(7) 0.026(2) Uani 1 2 d . . .
C50 C 1.2068(8) 0.3540(7) 0.5658(7) 0.026(2) Uani 1 2 d . . .
C51 C 1.1183(9) 0.3362(8) 0.5955(7) 0.036(3) Uani 1 2 d . . .
C52 C 1.1033(11) 0.2593(9) 0.6505(8) 0.047(4) Uani 1 2 d . . .
C53 C 1.1738(11) 0.2011(9) 0.6769(8) 0.051(4) Uani 1 2 d . . .
C54 C 1.2616(12) 0.2158(10) 0.6478(10) 0.060(4) Uani 1 2 d . . .
C55 C 1.2773(9) 0.2933(9) 0.5918(9) 0.046(4) Uani 1 2 d . . .
C56 C 1.1061(8) 0.6450(8) 0.4744(7) 0.035(3) Uani 1 2 d . . .
C57 C 1.2094(9) 0.6677(8) 0.4847(8) 0.042(3) Uani 1 2 d . . .
C58 C 1.0502(10) 0.7098(8) 0.5353(8) 0.050(4) Uani 1 2 d . . .
C59 C 1.1378(8) 0.2683(8) 0.2746(7) 0.026(3) Uani 1 2 d . . .
C60 C 1.1975(7) 0.2466(7) 0.3539(7) 0.022(2) Uani 1 2 d . . .
C61 C 1.2762(7) 0.1759(7) 0.3568(7) 0.027(2) Uani 1 2 d . . .
C62 C 1.3711(7) 0.2254(8) 0.3379(8) 0.033(3) Uani 1 2 d . . .
C63 C 1.3568(7) 0.3085(7) 0.2745(7) 0.023(2) Uani 1 2 d . . .
C64 C 1.3009(7) 0.3106(8) 0.1946(7) 0.025(2) Uani 1 2 d . . .
C65 C 1.2474(7) 0.2267(8) 0.1559(7) 0.028(3) Uani 1 2 d . . .
C66 C 1.1461(7) 0.2250(7) 0.1823(6) 0.021(2) Uani 1 2 d . . .
C67 C 0.484(2) 0.677(3) 0.437(2) 0.195(14) Uiso 1 2 d . . .
C68 C 0.477(3) 0.578(4) 0.476(3) 0.28(2) Uiso 1 2 d . . .
C69 C 0.536(2) 0.514(2) 0.413(2) 0.163(11) Uiso 1 2 d . . .
C70 C 0.540(2) 0.419(2) 0.445(2) 0.173(13) Uiso 1 2 d . . .
C71 C 0.592(3) 0.357(4) 0.496(3) 0.30(2) Uiso 1 2 d . . .
C72 C 0.565(3) 0.262(3) 0.548(3) 0.228(17) Uiso 1 2 d . . .
H2 H 0.50182 0.30167 0.12784 0.0304 Uiso 1 2 calc R . .
H4 H 0.37548 0.30692 0.0065 0.0372 Uiso 1 2 calc R . .
H5 H 0.32433 0.27509 -0.14517 0.0463 Uiso 1 2 calc R . .
H6 H 0.43248 0.2319 -0.24422 0.0412 Uiso 1 2 calc R . .
H7 H 0.58746 0.20124 -0.19512 0.0334 Uiso 1 2 calc R . .
H9A H 0.79515 0.18336 -0.06322 0.0184 Uiso 1 2 calc R . .
H9B H 0.71561 0.16385 -0.14076 0.0184 Uiso 1 2 calc R . .
H11 H 0.78993 0.37919 -0.03398 0.0235 Uiso 1 2 calc R . .
H12 H 0.84709 0.50653 -0.1093 0.0315 Uiso 1 2 calc R . .
H13 H 0.86144 0.5013 -0.26385 0.0359 Uiso 1 2 calc R . .
H14 H 0.8169 0.36569 -0.34447 0.0347 Uiso 1 2 calc R . .
H15 H 0.75689 0.23842 -0.26948 0.0327 Uiso 1 2 calc R . .
H16A H 0.60848 0.25183 0.24423 0.0325 Uiso 1 2 calc R . .
H16B H 0.69232 0.18398 0.22433 0.0325 Uiso 1 2 calc R . .
H18 H 0.47935 0.12916 0.10869 0.0406 Uiso 1 2 calc R . .
H19 H 0.38446 -0.00063 0.13635 0.0429 Uiso 1 2 calc R . .
H20 H 0.41932 -0.09165 0.26648 0.0682 Uiso 1 2 calc R . .
H21 H 0.54399 -0.05048 0.36496 0.0715 Uiso 1 2 calc R . .
H22 H 0.6339 0.0761 0.3342 0.0476 Uiso 1 2 calc R . .
H23 H 0.63891 0.41075 0.04136 0.0332 Uiso 1 2 calc R . .
H24A H 0.69471 0.38117 0.19354 0.0484 Uiso 1 2 calc R . .
H24B H 0.60416 0.43096 0.2269 0.0484 Uiso 1 2 calc R . .
H24C H 0.67784 0.49012 0.17541 0.0484 Uiso 1 2 calc R . .
H25A H 0.5442 0.54155 0.06543 0.0515 Uiso 1 2 calc R . .
H25B H 0.47275 0.47781 0.11512 0.0515 Uiso 1 2 calc R . .
H25C H 0.48363 0.46459 0.01016 0.0515 Uiso 1 2 calc R . .
H26 H 0.70236 0.02275 -0.01555 0.0246 Uiso 1 2 calc R . .
H27 H 0.67536 0.00589 0.12681 0.0281 Uiso 1 2 calc R . .
H28A H 0.82024 -0.11731 0.14814 0.0304 Uiso 1 2 calc R . .
H28B H 0.75386 -0.08824 0.2248 0.0304 Uiso 1 2 calc R . .
H29A H 0.8581 0.0122 0.28979 0.0384 Uiso 1 2 calc R . .
H29B H 0.92925 -0.05809 0.24774 0.0384 Uiso 1 2 calc R . .
H30 H 0.95605 0.11153 0.21784 0.0255 Uiso 1 2 calc R . .
H31 H 0.99274 0.10227 0.07669 0.0290 Uiso 1 2 calc R . .
H32A H 0.937 -0.08515 0.07743 0.0265 Uiso 1 2 calc R . .
H32B H 0.98454 -0.03456 -0.00321 0.0265 Uiso 1 2 calc R . .
H33A H 0.84626 -0.00192 -0.0787 0.0272 Uiso 1 2 calc R . .
H33B H 0.82215 -0.09956 -0.03406 0.0272 Uiso 1 2 calc R . .
H35 H 1.09366 0.53444 0.56303 0.0302 Uiso 1 2 calc R . .
H37 H 0.92415 0.53853 0.58618 0.0380 Uiso 1 2 calc R . .
H38 H 0.7747 0.49428 0.53398 0.0547 Uiso 1 2 calc R . .
H39 H 0.74435 0.44355 0.38439 0.0456 Uiso 1 2 calc R . .
H40 H 0.86768 0.4339 0.2911 0.0311 Uiso 1 2 calc R . .
H42A H 0.98468 0.41033 0.21878 0.0215 Uiso 1 2 calc R . .
H42B H 1.08689 0.4472 0.20405 0.0215 Uiso 1 2 calc R . .
H44 H 0.86823 0.48562 0.12907 0.0249 Uiso 1 2 calc R . .
H45 H 0.80779 0.61378 0.04887 0.0303 Uiso 1 2 calc R . .
H46 H 0.89734 0.75204 0.04602 0.0250 Uiso 1 2 calc R . .
H47 H 1.03445 0.76517 0.13688 0.0291 Uiso 1 2 calc R . .
H48 H 1.09193 0.63731 0.22036 0.0250 Uiso 1 2 calc R . .
H49A H 1.25106 0.48711 0.54763 0.0313 Uiso 1 2 calc R . .
H49B H 1.27331 0.41884 0.46762 0.0313 Uiso 1 2 calc R . .
H51 H 1.0681 0.37675 0.57807 0.0428 Uiso 1 2 calc R . .
H52 H 1.04291 0.24789 0.66941 0.0570 Uiso 1 2 calc R . .
H53 H 1.16305 0.15004 0.71537 0.0612 Uiso 1 2 calc R . .
H54 H 1.31099 0.17438 0.66522 0.0723 Uiso 1 2 calc R . .
H55 H 1.33754 0.30337 0.57203 0.0555 Uiso 1 2 calc R . .
H56 H 1.08372 0.65696 0.41062 0.0424 Uiso 1 2 calc R . .
H57A H 1.24251 0.62914 0.44325 0.0502 Uiso 1 2 calc R . .
H57B H 1.23347 0.65467 0.54641 0.0502 Uiso 1 2 calc R . .
H57C H 1.21877 0.73377 0.47122 0.0502 Uiso 1 2 calc R . .
H58A H 1.05988 0.77517 0.5189 0.0595 Uiso 1 2 calc R . .
H58B H 1.07186 0.70023 0.5982 0.0595 Uiso 1 2 calc R . .
H58C H 0.98399 0.69476 0.52685 0.0595 Uiso 1 2 calc R . .
H59 H 1.07233 0.28219 0.28782 0.0313 Uiso 1 2 calc R . .
H60 H 1.16521 0.24982 0.41076 0.0262 Uiso 1 2 calc R . .
H61A H 1.26191 0.12695 0.31118 0.0327 Uiso 1 2 calc R . .
H61B H 1.28223 0.14566 0.41639 0.0327 Uiso 1 2 calc R . .
H62A H 1.40211 0.247 0.39539 0.0392 Uiso 1 2 calc R . .
H62B H 1.41249 0.17951 0.31144 0.0392 Uiso 1 2 calc R . .
H63 H 1.41182 0.35087 0.27469 0.0280 Uiso 1 2 calc R . .
H64 H 1.32335 0.35392 0.1484 0.0298 Uiso 1 2 calc R . .
H65A H 1.27912 0.16882 0.17752 0.0342 Uiso 1 2 calc R . .
H65B H 1.24772 0.22792 0.08975 0.0342 Uiso 1 2 calc R . .
H66A H 1.10636 0.25997 0.13719 0.0256 Uiso 1 2 calc R . .
H66B H 1.12375 0.15971 0.18267 0.0256 Uiso 1 2 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ir1 Br1 2.4577(13) yes . .
Ir1 C1 2.034(10) yes . .
Ir1 C26 2.103(9) yes . .
Ir1 C27 2.105(10) yes . .
Ir1 C30 2.178(9) yes . .
Ir1 C31 2.212(10) yes . .
Ir2 Br2 2.4719(15) yes . .
Ir2 C34 2.033(9) yes . .
Ir2 C59 2.085(11) yes . .
Ir2 C60 2.135(10) yes . .
Ir2 C63 2.184(10) yes . .
Ir2 C64 2.201(10) yes . .
N1 C1 1.376(12) yes . .
N1 C8 1.424(12) yes . .
N1 C9 1.496(12) yes . .
N2 C1 1.363(13) yes . .
N2 C2 1.479(13) yes . .
N2 C16 1.469(12) yes . .
N3 C34 1.378(12) yes . .
N3 C41 1.424(13) yes . .
N3 C42 1.476(11) yes . .
N4 C34 1.336(12) yes . .
N4 C35 1.492(13) yes . .
N4 C49 1.485(13) yes . .
C2 C3 1.511(14) yes . .
C2 C23 1.567(14) yes . .
C3 C4 1.414(15) yes . .
C3 C8 1.361(15) yes . .
C4 C5 1.416(16) yes . .
C5 C6 1.370(16) yes . .
C6 C7 1.398(15) yes . .
C7 C8 1.407(14) yes . .
C9 C10 1.473(13) yes . .
C10 C11 1.407(14) yes . .
C10 C15 1.395(14) yes . .
C11 C12 1.386(15) yes . .
C12 C13 1.391(15) yes . .
C13 C14 1.394(16) yes . .
C14 C15 1.397(16) yes . .
C16 C17 1.512(15) yes . .
C17 C18 1.387(14) yes . .
C17 C22 1.352(15) yes . .
C18 C19 1.413(16) yes . .
C19 C20 1.405(19) yes . .
C20 C21 1.36(2) yes . .
C21 C22 1.37(2) yes . .
C23 C24 1.543(15) yes . .
C23 C25 1.550(16) yes . .
C26 C27 1.408(14) yes . .
C26 C33 1.524(14) yes . .
C27 C28 1.521(14) yes . .
C28 C29 1.558(15) yes . .
C29 C30 1.503(15) yes . .
C30 C31 1.396(15) yes . .
C31 C32 1.548(15) yes . .
C32 C33 1.552(13) yes . .
C35 C36 1.504(15) yes . .
C35 C56 1.551(15) yes . .
C36 C37 1.371(16) yes . .
C36 C41 1.416(14) yes . .
C37 C38 1.388(17) yes . .
C38 C39 1.407(17) yes . .
C39 C40 1.393(16) yes . .
C40 C41 1.397(14) yes . .
C42 C43 1.496(13) yes . .
C43 C44 1.414(13) yes . .
C43 C48 1.386(14) yes . .
C44 C45 1.382(14) yes . .
C45 C46 1.409(15) yes . .
C46 C47 1.380(14) yes . .
C47 C48 1.395(14) yes . .
C49 C50 1.493(14) yes . .
C50 C51 1.407(17) yes . .
C50 C55 1.374(16) yes . .
C51 C52 1.402(17) yes . .
C52 C53 1.35(2) yes . .
C53 C54 1.39(2) yes . .
C54 C55 1.418(19) yes . .
C56 C57 1.524(17) yes . .
C56 C58 1.565(17) yes . .
C59 C60 1.449(14) yes . .
C59 C66 1.526(14) yes . .
C60 C61 1.520(14) yes . .
C61 C62 1.586(15) yes . .
C62 C63 1.527(15) yes . .
C63 C64 1.395(14) yes . .
C64 C65 1.520(15) yes . .
C65 C66 1.543(14) yes . .
C67 C68 1.54(7) yes . .
C67 C72 1.44(6) yes . 2_656
C68 C69 1.60(6) yes . .
C69 C70 1.45(5) yes . .
C70 C71 1.36(6) yes . .
C71 C72 1.62(8) yes . .
C2 H2 1.000 no . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C7 H7 0.950 no . .
C9 H9A 0.990 no . .
C9 H9B 0.990 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .
C15 H15 0.950 no . .
C16 H16A 0.990 no . .
C16 H16B 0.990 no . .
C18 H18 0.950 no . .
C19 H19 0.950 no . .
C20 H20 0.950 no . .
C21 H21 0.950 no . .
C22 H22 0.950 no . .
C23 H23 1.000 no . .
C24 H24A 0.980 no . .
C24 H24B 0.980 no . .
C24 H24C 0.980 no . .
C25 H25A 0.980 no . .
C25 H25B 0.980 no . .
C25 H25C 0.980 no . .
C26 H26 1.000 no . .
C27 H27 1.000 no . .
C28 H28A 0.990 no . .
C28 H28B 0.990 no . .
C29 H29A 0.990 no . .
C29 H29B 0.990 no . .
C30 H30 1.000 no . .
C31 H31 1.000 no . .
C32 H32A 0.990 no . .
C32 H32B 0.990 no . .
C33 H33A 0.990 no . .
C33 H33B 0.990 no . .
C35 H35 1.000 no . .
C37 H37 0.950 no . .
C38 H38 0.950 no . .
C39 H39 0.950 no . .
C40 H40 0.950 no . .
C42 H42A 0.990 no . .
C42 H42B 0.990 no . .
C44 H44 0.950 no . .
C45 H45 0.950 no . .
C46 H46 0.950 no . .
C47 H47 0.950 no . .
C48 H48 0.950 no . .
C49 H49A 0.990 no . .
C49 H49B 0.990 no . .
C51 H51 0.950 no . .
C52 H52 0.950 no . .
C53 H53 0.950 no . .
C54 H54 0.950 no . .
C55 H55 0.950 no . .
C56 H56 1.000 no . .
C57 H57A 0.980 no . .
C57 H57B 0.980 no . .
C57 H57C 0.980 no . .
C58 H58A 0.980 no . .
C58 H58B 0.980 no . .
C58 H58C 0.980 no . .
C59 H59 1.000 no . .
C60 H60 1.000 no . .
C61 H61A 0.990 no . .
C61 H61B 0.990 no . .
C62 H62A 0.990 no . .
C62 H62B 0.990 no . .
C63 H63 1.000 no . .
C64 H64 1.000 no . .
C65 H65A 0.990 no . .
C65 H65B 0.990 no . .
C66 H66A 0.990 no . .
C66 H66B 0.990 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Br1 Ir1 C1 88.1(3) yes . . .
Br1 Ir1 C26 159.6(3) yes . . .
Br1 Ir1 C27 161.0(3) yes . . .
Br1 Ir1 C30 88.4(3) yes . . .
Br1 Ir1 C31 92.5(3) yes . . .
C1 Ir1 C26 91.2(4) yes . . .
C1 Ir1 C27 96.8(4) yes . . .
C1 Ir1 C30 162.6(4) yes . . .
C1 Ir1 C31 160.2(4) yes . . .
C26 Ir1 C27 39.1(4) yes . . .
C26 Ir1 C30 97.9(4) yes . . .
C26 Ir1 C31 81.4(4) yes . . .
C27 Ir1 C30 81.4(4) yes . . .
C27 Ir1 C31 89.0(4) yes . . .
C30 Ir1 C31 37.1(4) yes . . .
Br2 Ir2 C34 88.6(3) yes . . .
Br2 Ir2 C59 158.5(3) yes . . .
Br2 Ir2 C60 161.0(3) yes . . .
Br2 Ir2 C63 88.9(3) yes . . .
Br2 Ir2 C64 92.4(3) yes . . .
C34 Ir2 C59 92.0(4) yes . . .
C34 Ir2 C60 95.4(4) yes . . .
C34 Ir2 C63 159.9(4) yes . . .
C34 Ir2 C64 163.0(3) yes . . .
C59 Ir2 C60 40.1(4) yes . . .
C59 Ir2 C63 97.6(4) yes . . .
C59 Ir2 C64 80.9(4) yes . . .
C60 Ir2 C63 81.0(4) yes . . .
C60 Ir2 C64 89.1(4) yes . . .
C63 Ir2 C64 37.1(4) yes . . .
C1 N1 C8 121.1(8) yes . . .
C1 N1 C9 118.1(7) yes . . .
C8 N1 C9 118.8(7) yes . . .
C1 N2 C2 123.5(8) yes . . .
C1 N2 C16 119.2(8) yes . . .
C2 N2 C16 117.3(8) yes . . .
C34 N3 C41 120.2(7) yes . . .
C34 N3 C42 119.0(8) yes . . .
C41 N3 C42 118.2(7) yes . . .
C34 N4 C35 122.9(8) yes . . .
C34 N4 C49 119.1(8) yes . . .
C35 N4 C49 117.7(7) yes . . .
Ir1 C1 N1 122.0(7) yes . . .
Ir1 C1 N2 124.8(7) yes . . .
N1 C1 N2 113.0(8) yes . . .
N2 C2 C3 105.7(8) yes . . .
N2 C2 C23 112.0(8) yes . . .
C3 C2 C23 112.8(9) yes . . .
C2 C3 C4 122.4(10) yes . . .
C2 C3 C8 117.6(9) yes . . .
C4 C3 C8 120.0(9) yes . . .
C3 C4 C5 119.6(10) yes . . .
C4 C5 C6 118.5(10) yes . . .
C5 C6 C7 122.6(10) yes . . .
C6 C7 C8 117.8(10) yes . . .
N1 C8 C3 117.7(8) yes . . .
N1 C8 C7 120.8(9) yes . . .
C3 C8 C7 121.3(9) yes . . .
N1 C9 C10 114.6(8) yes . . .
C9 C10 C11 120.7(8) yes . . .
C9 C10 C15 120.9(9) yes . . .
C11 C10 C15 118.2(9) yes . . .
C10 C11 C12 120.2(9) yes . . .
C11 C12 C13 121.2(10) yes . . .
C12 C13 C14 119.4(10) yes . . .
C13 C14 C15 119.5(10) yes . . .
C10 C15 C14 121.6(10) yes . . .
N2 C16 C17 114.8(8) yes . . .
C16 C17 C18 121.9(9) yes . . .
C16 C17 C22 121.2(9) yes . . .
C18 C17 C22 116.9(10) yes . . .
C17 C18 C19 121.1(10) yes . . .
C18 C19 C20 118.7(11) yes . . .
C19 C20 C21 119.6(13) yes . . .
C20 C21 C22 119.3(13) yes . . .
C17 C22 C21 124.4(11) yes . . .
C2 C23 C24 113.1(8) yes . . .
C2 C23 C25 110.4(8) yes . . .
C24 C23 C25 110.1(9) yes . . .
Ir1 C26 C27 70.5(6) yes . . .
Ir1 C26 C33 111.6(6) yes . . .
C27 C26 C33 124.8(9) yes . . .
Ir1 C27 C26 70.4(6) yes . . .
Ir1 C27 C28 115.1(7) yes . . .
C26 C27 C28 125.3(9) yes . . .
C27 C28 C29 111.6(8) yes . . .
C28 C29 C30 113.2(8) yes . . .
Ir1 C30 C29 109.6(6) yes . . .
Ir1 C30 C31 72.8(6) yes . . .
C29 C30 C31 124.9(9) yes . . .
Ir1 C31 C30 70.2(6) yes . . .
Ir1 C31 C32 112.3(6) yes . . .
C30 C31 C32 123.1(9) yes . . .
C31 C32 C33 110.2(8) yes . . .
C26 C33 C32 113.1(8) yes . . .
Ir2 C34 N3 122.6(6) yes . . .
Ir2 C34 N4 123.9(7) yes . . .
N3 C34 N4 113.4(8) yes . . .
N4 C35 C36 106.4(8) yes . . .
N4 C35 C56 113.3(8) yes . . .
C36 C35 C56 114.4(9) yes . . .
C35 C36 C37 125.2(9) yes . . .
C35 C36 C41 114.4(10) yes . . .
C37 C36 C41 120.4(10) yes . . .
C36 C37 C38 120.5(10) yes . . .
C37 C38 C39 120.6(12) yes . . .
C38 C39 C40 118.5(11) yes . . .
C39 C40 C41 121.4(10) yes . . .
N3 C41 C36 118.5(9) yes . . .
N3 C41 C40 122.8(9) yes . . .
C36 C41 C40 118.6(10) yes . . .
N3 C42 C43 114.6(8) yes . . .
C42 C43 C44 120.9(8) yes . . .
C42 C43 C48 121.1(8) yes . . .
C44 C43 C48 117.9(8) yes . . .
C43 C44 C45 121.9(9) yes . . .
C44 C45 C46 118.5(9) yes . . .
C45 C46 C47 120.3(9) yes . . .
C46 C47 C48 120.2(9) yes . . .
C43 C48 C47 121.1(8) yes . . .
N4 C49 C50 115.5(8) yes . . .
C49 C50 C51 121.8(9) yes . . .
C49 C50 C55 120.3(10) yes . . .
C51 C50 C55 117.8(10) yes . . .
C50 C51 C52 120.7(11) yes . . .
C51 C52 C53 120.8(14) yes . . .
C52 C53 C54 120.0(12) yes . . .
C53 C54 C55 119.5(13) yes . . .
C50 C55 C54 121.1(12) yes . . .
C35 C56 C57 113.8(9) yes . . .
C35 C56 C58 108.1(9) yes . . .
C57 C56 C58 110.9(9) yes . . .
Ir2 C59 C60 71.8(6) yes . . .
Ir2 C59 C66 113.0(7) yes . . .
C60 C59 C66 125.0(9) yes . . .
Ir2 C60 C59 68.1(6) yes . . .
Ir2 C60 C61 115.8(7) yes . . .
C59 C60 C61 124.4(9) yes . . .
C60 C61 C62 110.5(8) yes . . .
C61 C62 C63 112.2(8) yes . . .
Ir2 C63 C62 109.7(7) yes . . .
Ir2 C63 C64 72.1(6) yes . . .
C62 C63 C64 126.4(9) yes . . .
Ir2 C64 C63 70.8(6) yes . . .
Ir2 C64 C65 112.1(7) yes . . .
C63 C64 C65 123.8(9) yes . . .
C64 C65 C66 112.3(9) yes . . .
C59 C66 C65 111.2(8) yes . . .
C68 C67 C72 133(4) yes . . 2_656
C67 C68 C69 105(4) yes . . .
C68 C69 C70 110(3) yes . . .
C69 C70 C71 144(4) yes . . .
C70 C71 C72 132(4) yes . . .
C67 C72 C71 157(4) yes 2_646 . .
N2 C2 H2 108.767 no . . .
C3 C2 H2 108.763 no . . .
C23 C2 H2 108.761 no . . .
C3 C4 H4 120.197 no . . .
C5 C4 H4 120.206 no . . .
C4 C5 H5 120.740 no . . .
C6 C5 H5 120.740 no . . .
C5 C6 H6 118.725 no . . .
C7 C6 H6 118.718 no . . .
C6 C7 H7 121.099 no . . .
C8 C7 H7 121.092 no . . .
N1 C9 H9A 108.609 no . . .
N1 C9 H9B 108.608 no . . .
C10 C9 H9A 108.605 no . . .
C10 C9 H9B 108.607 no . . .
H9A C9 H9B 107.564 no . . .
C10 C11 H11 119.917 no . . .
C12 C11 H11 119.927 no . . .
C11 C12 H12 119.406 no . . .
C13 C12 H12 119.406 no . . .
C12 C13 H13 120.315 no . . .
C14 C13 H13 120.316 no . . .
C13 C14 H14 120.267 no . . .
C15 C14 H14 120.251 no . . .
C10 C15 H15 119.214 no . . .
C14 C15 H15 119.223 no . . .
N2 C16 H16A 108.562 no . . .
N2 C16 H16B 108.572 no . . .
C17 C16 H16A 108.571 no . . .
C17 C16 H16B 108.569 no . . .
H16A C16 H16B 107.549 no . . .
C17 C18 H18 119.456 no . . .
C19 C18 H18 119.465 no . . .
C18 C19 H19 120.634 no . . .
C20 C19 H19 120.629 no . . .
C19 C20 H20 120.205 no . . .
C21 C20 H20 120.214 no . . .
C20 C21 H21 120.341 no . . .
C22 C21 H21 120.330 no . . .
C17 C22 H22 117.803 no . . .
C21 C22 H22 117.817 no . . .
C2 C23 H23 107.700 no . . .
C24 C23 H23 107.698 no . . .
C25 C23 H23 107.703 no . . .
C23 C24 H24A 109.468 no . . .
C23 C24 H24B 109.472 no . . .
C23 C24 H24C 109.467 no . . .
H24A C24 H24B 109.475 no . . .
H24A C24 H24C 109.472 no . . .
H24B C24 H24C 109.473 no . . .
C23 C25 H25A 109.470 no . . .
C23 C25 H25B 109.475 no . . .
C23 C25 H25C 109.474 no . . .
H25A C25 H25B 109.467 no . . .
H25A C25 H25C 109.469 no . . .
H25B C25 H25C 109.472 no . . .
Ir1 C26 H26 113.996 no . . .
C27 C26 H26 113.996 no . . .
C33 C26 H26 113.992 no . . .
Ir1 C27 H27 113.010 no . . .
C26 C27 H27 113.016 no . . .
C28 C27 H27 113.016 no . . .
C27 C28 H28A 109.295 no . . .
C27 C28 H28B 109.301 no . . .
C29 C28 H28A 109.287 no . . .
C29 C28 H28B 109.293 no . . .
H28A C28 H28B 107.952 no . . .
C28 C29 H29A 108.939 no . . .
C28 C29 H29B 108.950 no . . .
C30 C29 H29A 108.946 no . . .
C30 C29 H29B 108.947 no . . .
H29A C29 H29B 107.756 no . . .
Ir1 C30 H30 114.012 no . . .
C29 C30 H30 114.000 no . . .
C31 C30 H30 114.009 no . . .
Ir1 C31 H31 114.483 no . . .
C30 C31 H31 114.481 no . . .
C32 C31 H31 114.473 no . . .
C31 C32 H32A 109.607 no . . .
C31 C32 H32B 109.610 no . . .
C33 C32 H32A 109.605 no . . .
C33 C32 H32B 109.613 no . . .
H32A C32 H32B 108.139 no . . .
C26 C33 H33A 108.947 no . . .
C26 C33 H33B 108.952 no . . .
C32 C33 H33A 108.954 no . . .
C32 C33 H33B 108.955 no . . .
H33A C33 H33B 107.752 no . . .
N4 C35 H35 107.457 no . . .
C36 C35 H35 107.452 no . . .
C56 C35 H35 107.448 no . . .
C36 C37 H37 119.724 no . . .
C38 C37 H37 119.730 no . . .
C37 C38 H38 119.700 no . . .
C39 C38 H38 119.711 no . . .
C38 C39 H39 120.755 no . . .
C40 C39 H39 120.754 no . . .
C39 C40 H40 119.302 no . . .
C41 C40 H40 119.302 no . . .
N3 C42 H42A 108.623 no . . .
N3 C42 H42B 108.622 no . . .
C43 C42 H42A 108.619 no . . .
C43 C42 H42B 108.614 no . . .
H42A C42 H42B 107.570 no . . .
C43 C44 H44 119.034 no . . .
C45 C44 H44 119.035 no . . .
C44 C45 H45 120.736 no . . .
C46 C45 H45 120.735 no . . .
C45 C46 H46 119.837 no . . .
C47 C46 H46 119.845 no . . .
C46 C47 H47 119.920 no . . .
C48 C47 H47 119.917 no . . .
C43 C48 H48 119.475 no . . .
C47 C48 H48 119.462 no . . .
N4 C49 H49A 108.408 no . . .
N4 C49 H49B 108.404 no . . .
C50 C49 H49A 108.409 no . . .
C50 C49 H49B 108.398 no . . .
H49A C49 H49B 107.456 no . . .
C50 C51 H51 119.675 no . . .
C52 C51 H51 119.674 no . . .
C51 C52 H52 119.589 no . . .
C53 C52 H52 119.586 no . . .
C52 C53 H53 120.009 no . . .
C54 C53 H53 120.011 no . . .
C53 C54 H54 120.225 no . . .
C55 C54 H54 120.236 no . . .
C50 C55 H55 119.426 no . . .
C54 C55 H55 119.424 no . . .
C35 C56 H56 107.937 no . . .
C57 C56 H56 107.943 no . . .
C58 C56 H56 107.943 no . . .
C56 C57 H57A 109.465 no . . .
C56 C57 H57B 109.463 no . . .
C56 C57 H57C 109.468 no . . .
H57A C57 H57B 109.474 no . . .
H57A C57 H57C 109.479 no . . .
H57B C57 H57C 109.477 no . . .
C56 C58 H58A 109.466 no . . .
C56 C58 H58B 109.471 no . . .
C56 C58 H58C 109.468 no . . .
H58A C58 H58B 109.471 no . . .
H58A C58 H58C 109.472 no . . .
H58B C58 H58C 109.479 no . . .
Ir2 C59 H59 113.353 no . . .
C60 C59 H59 113.362 no . . .
C66 C59 H59 113.346 no . . .
Ir2 C60 H60 113.576 no . . .
C59 C60 H60 113.567 no . . .
C61 C60 H60 113.563 no . . .
C60 C61 H61A 109.549 no . . .
C60 C61 H61B 109.555 no . . .
C62 C61 H61A 109.546 no . . .
C62 C61 H61B 109.543 no . . .
H61A C61 H61B 108.092 no . . .
C61 C62 H62A 109.162 no . . .
C61 C62 H62B 109.162 no . . .
C63 C62 H62A 109.149 no . . .
C63 C62 H62B 109.149 no . . .
H62A C62 H62B 107.877 no . . .
Ir2 C63 H63 113.574 no . . .
C62 C63 H63 113.578 no . . .
C64 C63 H63 113.567 no . . .
Ir2 C64 H64 114.157 no . . .
C63 C64 H64 114.153 no . . .
C65 C64 H64 114.169 no . . .
C64 C65 H65A 109.142 no . . .
C64 C65 H65B 109.135 no . . .
C66 C65 H65A 109.139 no . . .
C66 C65 H65B 109.134 no . . .
H65A C65 H65B 107.863 no . . .
C59 C66 H66A 109.380 no . . .
C59 C66 H66B 109.379 no . . .
C65 C66 H66A 109.391 no . . .
C65 C66 H66B 109.388 no . . .
H66A C66 H66B 108.000 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Br1 Ir1 C1 N1 91.9(6) no . . . .
Br1 Ir1 C1 N2 -82.9(7) no . . . .
Br1 Ir1 C26 C27 172.9(4) no . . . .
Br1 Ir1 C26 C33 52.2(11) no . . . .
Br1 Ir1 C30 C29 142.0(5) no . . . .
Br1 Ir1 C30 C31 -96.3(3) no . . . .
Br1 Ir1 C31 C30 84.0(4) no . . . .
Br1 Ir1 C31 C32 -157.3(5) no . . . .
C1 Ir1 C26 C27 -99.3(4) no . . . .
C1 Ir1 C26 C33 139.9(6) no . . . .
C26 Ir1 C1 N1 -67.8(7) no . . . .
C26 Ir1 C1 N2 117.5(7) no . . . .
C1 Ir1 C27 C26 83.5(4) no . . . .
C1 Ir1 C27 C28 -155.8(6) no . . . .
C27 Ir1 C1 N1 -106.6(7) no . . . .
C27 Ir1 C1 N2 78.7(7) no . . . .
C26 Ir1 C27 C26 0.0(4) no . . . .
C26 Ir1 C27 C28 120.7(9) no . . . .
C27 Ir1 C26 C27 -0.0(4) no . . . .
C27 Ir1 C26 C33 -120.8(8) no . . . .
C26 Ir1 C30 C29 -57.4(6) no . . . .
C26 Ir1 C30 C31 64.2(4) no . . . .
C30 Ir1 C26 C27 65.9(4) no . . . .
C30 Ir1 C26 C33 -54.9(6) no . . . .
C26 Ir1 C31 C30 -115.5(5) no . . . .
C26 Ir1 C31 C32 3.1(6) no . . . .
C31 Ir1 C26 C27 99.2(4) no . . . .
C31 Ir1 C26 C33 -21.6(5) no . . . .
C27 Ir1 C30 C29 -21.8(5) no . . . .
C27 Ir1 C30 C31 99.8(4) no . . . .
C30 Ir1 C27 C26 -113.9(5) no . . . .
C30 Ir1 C27 C28 6.8(6) no . . . .
C27 Ir1 C31 C30 -77.0(4) no . . . .
C27 Ir1 C31 C32 41.6(6) no . . . .
C31 Ir1 C27 C26 -77.5(4) no . . . .
C31 Ir1 C27 C28 43.2(6) no . . . .
C30 Ir1 C31 C30 0.0(4) no . . . .
C30 Ir1 C31 C32 118.7(9) no . . . .
C31 Ir1 C30 C29 -121.7(9) no . . . .
C31 Ir1 C30 C31 0.0(5) no . . . .
Br2 Ir2 C34 N3 99.7(6) no . . . .
Br2 Ir2 C34 N4 -84.5(6) no . . . .
Br2 Ir2 C59 C60 172.8(4) no . . . .
Br2 Ir2 C59 C66 51.7(12) no . . . .
Br2 Ir2 C63 C62 141.3(5) no . . . .
Br2 Ir2 C63 C64 -95.6(4) no . . . .
Br2 Ir2 C64 C63 84.9(4) no . . . .
Br2 Ir2 C64 C65 -155.5(5) no . . . .
C34 Ir2 C59 C60 -96.1(4) no . . . .
C34 Ir2 C59 C66 142.9(6) no . . . .
C59 Ir2 C34 N3 -58.8(7) no . . . .
C59 Ir2 C34 N4 117.1(7) no . . . .
C34 Ir2 C60 C59 86.6(4) no . . . .
C34 Ir2 C60 C61 -154.6(6) no . . . .
C60 Ir2 C34 N3 -98.9(7) no . . . .
C60 Ir2 C34 N4 77.0(7) no . . . .
C34 Ir2 C63 C62 58.5(13) no . . . .
C34 Ir2 C63 C64 -178.3(8) no . . . .
C63 Ir2 C34 N3 -177.5(8) no . . . .
C63 Ir2 C34 N4 -1.6(16) no . . . .
C59 Ir2 C60 C59 0.0(5) no . . . .
C59 Ir2 C60 C61 118.8(9) no . . . .
C60 Ir2 C59 C60 0.0(4) no . . . .
C60 Ir2 C59 C66 -121.1(9) no . . . .
C59 Ir2 C63 C62 -59.3(6) no . . . .
C59 Ir2 C63 C64 63.9(5) no . . . .
C63 Ir2 C59 C60 66.2(5) no . . . .
C63 Ir2 C59 C66 -54.9(6) no . . . .
C59 Ir2 C64 C63 -115.7(5) no . . . .
C59 Ir2 C64 C65 3.9(5) no . . . .
C64 Ir2 C59 C60 99.5(5) no . . . .
C64 Ir2 C59 C66 -21.6(6) no . . . .
C60 Ir2 C63 C62 -22.6(5) no . . . .
C60 Ir2 C63 C64 100.6(4) no . . . .
C63 Ir2 C60 C59 -113.3(4) no . . . .
C63 Ir2 C60 C61 5.5(6) no . . . .
C60 Ir2 C64 C63 -76.2(4) no . . . .
C60 Ir2 C64 C65 43.4(6) no . . . .
C64 Ir2 C60 C59 -77.0(4) no . . . .
C64 Ir2 C60 C61 41.8(6) no . . . .
C63 Ir2 C64 C63 0.0(4) no . . . .
C63 Ir2 C64 C65 119.6(9) no . . . .
C64 Ir2 C63 C62 -123.2(9) no . . . .
C64 Ir2 C63 C64 0.0(5) no . . . .
C1 N1 C8 C3 28.8(12) no . . . .
C1 N1 C8 C7 -147.1(8) no . . . .
C8 N1 C1 Ir1 157.7(7) no . . . .
C8 N1 C1 N2 -26.9(12) no . . . .
C1 N1 C9 C10 -123.5(8) no . . . .
C9 N1 C1 Ir1 -5.6(11) no . . . .
C9 N1 C1 N2 169.8(7) no . . . .
C8 N1 C9 C10 72.8(9) no . . . .
C9 N1 C8 C3 -168.1(7) no . . . .
C9 N1 C8 C7 16.1(12) no . . . .
C1 N2 C2 C3 44.2(11) no . . . .
C1 N2 C2 C23 -79.0(10) no . . . .
C2 N2 C1 Ir1 162.8(7) no . . . .
C2 N2 C1 N1 -12.4(12) no . . . .
C1 N2 C16 C17 -93.0(10) no . . . .
C16 N2 C1 Ir1 -14.0(12) no . . . .
C16 N2 C1 N1 170.8(7) no . . . .
C2 N2 C16 C17 90.0(10) no . . . .
C16 N2 C2 C3 -139.0(8) no . . . .
C16 N2 C2 C23 97.8(9) no . . . .
C34 N3 C41 C36 32.0(12) no . . . .
C34 N3 C41 C40 -143.3(8) no . . . .
C41 N3 C34 Ir2 151.0(7) no . . . .
C41 N3 C34 N4 -25.3(11) no . . . .
C34 N3 C42 C43 -129.8(8) no . . . .
C42 N3 C34 Ir2 -10.5(11) no . . . .
C42 N3 C34 N4 173.2(7) no . . . .
C41 N3 C42 C43 68.4(10) no . . . .
C42 N3 C41 C36 -166.3(7) no . . . .
C42 N3 C41 C40 18.3(12) no . . . .
C34 N4 C35 C36 50.1(11) no . . . .
C34 N4 C35 C56 -76.5(10) no . . . .
C35 N4 C34 Ir2 165.9(7) no . . . .
C35 N4 C34 N3 -17.9(12) no . . . .
C34 N4 C49 C50 -100.4(10) no . . . .
C49 N4 C34 Ir2 -7.3(12) no . . . .
C49 N4 C34 N3 168.9(7) no . . . .
C35 N4 C49 C50 86.0(10) no . . . .
C49 N4 C35 C36 -136.5(7) no . . . .
C49 N4 C35 C56 96.9(9) no . . . .
N2 C2 C3 C4 142.2(9) no . . . .
N2 C2 C3 C8 -40.4(11) no . . . .
N2 C2 C23 C24 -51.9(11) no . . . .
N2 C2 C23 C25 -175.7(7) no . . . .
C3 C2 C23 C24 -171.0(8) no . . . .
C3 C2 C23 C25 65.2(10) no . . . .
C23 C2 C3 C4 -95.1(11) no . . . .
C23 C2 C3 C8 82.3(11) no . . . .
C2 C3 C4 C5 174.2(9) no . . . .
C2 C3 C8 N1 9.0(13) no . . . .
C2 C3 C8 C7 -175.2(8) no . . . .
C4 C3 C8 N1 -173.5(9) no . . . .
C4 C3 C8 C7 2.3(15) no . . . .
C8 C3 C4 C5 -3.1(15) no . . . .
C3 C4 C5 C6 0.1(16) no . . . .
C4 C5 C6 C7 4.0(17) no . . . .
C5 C6 C7 C8 -4.8(17) no . . . .
C6 C7 C8 N1 177.3(9) no . . . .
C6 C7 C8 C3 1.6(15) no . . . .
N1 C9 C10 C11 51.1(11) no . . . .
N1 C9 C10 C15 -134.0(8) no . . . .
C9 C10 C11 C12 174.5(7) no . . . .
C9 C10 C15 C14 -173.9(8) no . . . .
C11 C10 C15 C14 1.1(14) no . . . .
C15 C10 C11 C12 -0.5(13) no . . . .
C10 C11 C12 C13 -0.1(14) no . . . .
C11 C12 C13 C14 0.2(15) no . . . .
C12 C13 C14 C15 0.3(15) no . . . .
C13 C14 C15 C10 -1.1(15) no . . . .
N2 C16 C17 C18 -20.1(13) no . . . .
N2 C16 C17 C22 159.8(8) no . . . .
C16 C17 C18 C19 -179.1(8) no . . . .
C16 C17 C22 C21 179.0(9) no . . . .
C18 C17 C22 C21 -1.1(17) no . . . .
C22 C17 C18 C19 1.0(15) no . . . .
C17 C18 C19 C20 -0.6(16) no . . . .
C18 C19 C20 C21 0.4(19) no . . . .
C19 C20 C21 C22 -0(2) no . . . .
C20 C21 C22 C17 1(2) no . . . .
Ir1 C26 C27 Ir1 0.0 no . . . .
Ir1 C26 C27 C28 -107.4(9) no . . . .
Ir1 C26 C33 C32 37.4(9) no . . . .
C27 C26 C33 C32 -43.3(12) no . . . .
C33 C26 C27 Ir1 103.3(9) no . . . .
C33 C26 C27 C28 -4.1(15) no . . . .
Ir1 C27 C28 C29 9.3(10) no . . . .
C26 C27 C28 C29 92.2(11) no . . . .
C27 C28 C29 C30 -28.4(12) no . . . .
C28 C29 C30 Ir1 33.3(10) no . . . .
C28 C29 C30 C31 -49.0(13) no . . . .
Ir1 C30 C31 Ir1 0.0 no . . . .
Ir1 C30 C31 C32 -104.2(8) no . . . .
C29 C30 C31 Ir1 102.3(9) no . . . .
C29 C30 C31 C32 -1.9(15) no . . . .
Ir1 C31 C32 C33 15.5(9) no . . . .
C30 C31 C32 C33 95.6(10) no . . . .
C31 C32 C33 C26 -34.2(10) no . . . .
N4 C35 C36 C37 141.1(9) no . . . .
N4 C35 C36 C41 -39.7(10) no . . . .
N4 C35 C56 C57 -47.1(10) no . . . .
N4 C35 C56 C58 -170.7(7) no . . . .
C36 C35 C56 C57 -169.3(7) no . . . .
C36 C35 C56 C58 67.0(10) no . . . .
C56 C35 C36 C37 -92.9(11) no . . . .
C56 C35 C36 C41 86.3(10) no . . . .
C35 C36 C37 C38 179.0(9) no . . . .
C35 C36 C41 N3 4.8(13) no . . . .
C35 C36 C41 C40 -179.6(8) no . . . .
C37 C36 C41 N3 -176.0(9) no . . . .
C37 C36 C41 C40 -0.4(15) no . . . .
C41 C36 C37 C38 -0.2(16) no . . . .
C36 C37 C38 C39 -0.1(17) no . . . .
C37 C38 C39 C40 0.9(17) no . . . .
C38 C39 C40 C41 -1.5(16) no . . . .
C39 C40 C41 N3 176.6(9) no . . . .
C39 C40 C41 C36 1.3(15) no . . . .
N3 C42 C43 C44 -123.0(8) no . . . .
N3 C42 C43 C48 60.7(11) no . . . .
C42 C43 C44 C45 -175.9(8) no . . . .
C42 C43 C48 C47 174.8(7) no . . . .
C44 C43 C48 C47 -1.6(13) no . . . .
C48 C43 C44 C45 0.5(14) no . . . .
C43 C44 C45 C46 2.2(14) no . . . .
C44 C45 C46 C47 -4.1(14) no . . . .
C45 C46 C47 C48 3.1(15) no . . . .
C46 C47 C48 C43 -0.2(14) no . . . .
N4 C49 C50 C51 -25.2(13) no . . . .
N4 C49 C50 C55 155.3(8) no . . . .
C49 C50 C51 C52 -178.9(8) no . . . .
C49 C50 C55 C54 178.7(9) no . . . .
C51 C50 C55 C54 -0.8(16) no . . . .
C55 C50 C51 C52 0.6(15) no . . . .
C50 C51 C52 C53 0.6(16) no . . . .
C51 C52 C53 C54 -1.6(17) no . . . .
C52 C53 C54 C55 1.3(19) no . . . .
C53 C54 C55 C50 -0.1(19) no . . . .
Ir2 C59 C60 Ir2 -0.0 no . . . .
Ir2 C59 C60 C61 -107.0(8) no . . . .
Ir2 C59 C66 C65 35.6(9) no . . . .
C60 C59 C66 C65 -47.6(13) no . . . .
C66 C59 C60 Ir2 105.8(10) no . . . .
C66 C59 C60 C61 -1.3(15) no . . . .
Ir2 C60 C61 C62 12.3(10) no . . . .
C59 C60 C61 C62 92.4(11) no . . . .
C60 C61 C62 C63 -31.7(11) no . . . .
C61 C62 C63 Ir2 35.9(10) no . . . .
C61 C62 C63 C64 -46.0(13) no . . . .
Ir2 C63 C64 Ir2 0.000(11) no . . . .
Ir2 C63 C64 C65 -104.3(8) no . . . .
C62 C63 C64 Ir2 101.7(10) no . . . .
C62 C63 C64 C65 -2.6(16) no . . . .
Ir2 C64 C65 C66 14.2(10) no . . . .
C63 C64 C65 C66 95.2(11) no . . . .
C64 C65 C66 C59 -31.8(11) no . . . .
C68 C67 C72 C71 78(10) no . . 2_656 2_656
C72 C67 C68 C69 168(4) no 2_656 . . .
C67 C68 C69 C70 177(3) no . . . .
C68 C69 C70 C71 -97(5) no . . . .
C69 C70 C71 C72 157(4) no . . . .
C70 C71 C72 C67 36(13) no . . . 2_646

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Ir1 C9 3.186(8) no . .
Ir1 C16 3.283(11) no . .
Ir2 C42 3.229(9) no . .
Ir2 C49 3.221(10) no . .
N1 C2 2.732(13) no . .
N1 C11 3.028(13) no . .
N1 C23 3.346(13) no . .
N1 C26 3.436(12) no . .
N2 C8 2.706(12) no . .
N2 C18 2.898(14) no . .
N2 C24 2.987(14) no . .
N3 C35 2.721(12) no . .
N3 C48 3.104(13) no . .
N3 C56 3.353(13) no . .
N3 C59 3.360(13) no . .
N4 C41 2.679(13) no . .
N4 C51 2.931(13) no . .
N4 C57 2.970(14) no . .
C1 C3 2.830(14) no . .
C1 C10 3.558(14) no . .
C1 C17 3.337(14) no . .
C1 C23 3.274(14) no . .
C2 C17 3.369(14) no . .
C2 C18 3.381(16) no . .
C3 C6 2.769(15) no . .
C3 C25 3.099(17) no . .
C4 C7 2.800(16) no . .
C4 C23 3.477(15) no . .
C4 C25 3.407(16) no . .
C5 C8 2.795(14) no . .
C7 C9 2.888(14) no . .
C7 C10 3.361(14) no . .
C8 C10 3.190(14) no . .
C8 C23 3.259(14) no . .
C9 C26 3.367(13) no . .
C10 C13 2.814(15) no . .
C11 C14 2.793(13) no . .
C12 C15 2.764(15) no . .
C16 C23 3.441(14) no . .
C16 C24 3.319(16) no . .
C17 C20 2.805(17) no . .
C17 C27 3.498(14) no . .
C18 C21 2.757(19) no . .
C19 C22 2.728(16) no . .
C26 C29 3.465(14) no . .
C27 C32 3.099(14) no . .
C28 C31 3.115(15) no . .
C28 C32 3.066(14) no . .
C28 C33 3.158(14) no . .
C29 C32 3.102(15) no . .
C30 C33 3.454(14) no . .
C34 C36 2.872(15) no . .
C34 C50 3.386(13) no . .
C34 C56 3.249(14) no . .
C35 C50 3.357(14) no . .
C35 C51 3.325(15) no . .
C36 C39 2.801(16) no . .
C36 C58 3.093(16) no . .
C37 C40 2.778(15) no . .
C37 C56 3.468(16) no . .
C37 C58 3.390(17) no . .
C38 C41 2.793(17) no . .
C40 C42 2.907(14) no . .
C40 C43 3.326(14) no . .
C40 C44 3.557(14) no . .
C41 C43 3.138(13) no . .
C41 C56 3.297(15) no . .
C42 C59 3.260(14) no . .
C43 C46 2.804(14) no . .
C44 C47 2.767(14) no . .
C45 C48 2.793(13) no . .
C49 C56 3.468(15) no . .
C49 C57 3.340(15) no . .
C49 C60 3.573(14) no . .
C50 C53 2.812(16) no . .
C50 C60 3.518(14) no . .
C51 C54 2.764(19) no . .
C52 C55 2.76(2) no . .
C59 C62 3.488(15) no . .
C60 C65 3.111(15) no . .
C61 C64 3.140(15) no . .
C61 C65 3.091(15) no . .
C61 C66 3.184(14) no . .
C62 C65 3.148(15) no . .
C63 C66 3.462(13) no . .
C68 C71 3.58(8) no . .
C10 C47 3.550(14) no . 2_745
C21 C68 3.45(5) no . 2_646
C29 C51 3.360(15) no . 2_746
C47 C10 3.550(14) no . 2_755
C51 C29 3.360(15) no . 2_756
C51 C58 3.513(17) no . 2_746
C52 C58 3.501(18) no . 2_746
C57 C72 3.59(4) no . 2_756
C58 C51 3.513(17) no . 2_756
C58 C52 3.501(18) no . 2_756
C68 C21 3.45(5) no . 2_656
C72 C57 3.59(4) no . 2_746
Ir1 H9A 2.5070 no . .
Ir1 H16B 2.6965 no . .
Ir1 H29A 3.3904 no . .
Ir1 H33A 3.3430 no . .
Ir2 H42B 2.5913 no . .
Ir2 H49B 2.6023 no . .
Ir2 H62A 3.3899 no . .
Ir2 H66A 3.3749 no . .
Br1 H9A 3.3756 no . .
Br1 H11 3.0173 no . .
Br1 H16B 3.4404 no . .
Br1 H24A 3.2090 no . .
Br1 H30 2.9719 no . .
Br1 H31 3.2056 no . .
Br2 H42B 3.4837 no . .
Br2 H48 3.4991 no . .
Br2 H49B 3.3487 no . .
Br2 H57A 3.0724 no . .
Br2 H63 2.9931 no . .
Br2 H64 3.1902 no . .
N1 H7 2.6595 no . .
N1 H11 2.8079 no . .
N1 H23 2.8837 no . .
N1 H26 2.9822 no . .
N2 H18 2.5611 no . .
N2 H23 2.7652 no . .
N2 H24A 2.6113 no . .
N2 H24B 3.3268 no . .
N2 H27 3.3539 no . .
N3 H40 2.6594 no . .
N3 H48 2.9350 no . .
N3 H56 2.9253 no . .
N3 H59 2.8534 no . .
N4 H51 2.6151 no . .
N4 H56 2.8303 no . .
N4 H57A 2.6639 no . .
N4 H57B 3.1800 no . .
N4 H60 3.2855 no . .
C1 H2 3.2776 no . .
C1 H9A 2.4752 no . .
C1 H9B 3.0595 no . .
C1 H11 3.2888 no . .
C1 H16A 3.1829 no . .
C1 H16B 2.5168 no . .
C1 H18 3.3167 no . .
C1 H23 3.0814 no . .
C1 H24A 3.2858 no . .
C1 H26 2.7961 no . .
C1 H27 3.0031 no . .
C2 H4 2.7418 no . .
C2 H16A 2.5635 no . .
C2 H16B 3.2822 no . .
C2 H18 2.7645 no . .
C2 H24A 2.7422 no . .
C2 H24B 2.8344 no . .
C2 H24C 3.4276 no . .
C2 H25A 3.4038 no . .
C2 H25B 2.7785 no . .
C2 H25C 2.7090 no . .
C3 H5 3.3085 no . .
C3 H7 3.2704 no . .
C3 H18 2.8062 no . .
C3 H23 2.6924 no . .
C3 H25B 3.4739 no . .
C3 H25C 2.7302 no . .
C4 H2 2.6449 no . .
C4 H6 3.2515 no . .
C4 H18 3.2046 no . .
C4 H25B 3.5819 no . .
C4 H25C 2.7715 no . .
C5 H7 3.2804 no . .
C6 H4 3.2543 no . .
C7 H5 3.2824 no . .
C7 H9B 2.6062 no . .
C8 H2 3.2440 no . .
C8 H4 3.2578 no . .
C8 H6 3.2581 no . .
C8 H9A 3.3082 no . .
C8 H9B 2.6711 no . .
C8 H18 3.4564 no . .
C8 H23 2.9676 no . .
C9 H7 2.5636 no . .
C9 H11 2.6715 no . .
C9 H15 2.6531 no . .
C9 H26 3.0128 no . .
C9 H33A 3.4132 no . .
C10 H7 2.9797 no . .
C10 H12 3.2761 no . .
C10 H14 3.2909 no . .
C11 H9A 2.8059 no . .
C11 H9B 3.2988 no . .
C11 H13 3.2750 no . .
C11 H15 3.2643 no . .
C11 H23 3.2057 no . .
C12 H14 3.2652 no . .
C13 H11 3.2733 no . .
C13 H15 3.2651 no . .
C14 H12 3.2604 no . .
C15 H7 3.1215 no . .
C15 H9A 3.0240 no . .
C15 H9B 2.5284 no . .
C15 H11 3.2667 no . .
C15 H13 3.2722 no . .
C16 H2 2.5371 no . .
C16 H18 2.6919 no . .
C16 H22 2.6192 no . .
C16 H24A 2.7801 no . .
C16 H24B 3.3410 no . .
C16 H27 3.1205 no . .
C17 H2 3.1074 no . .
C17 H19 3.2935 no . .
C17 H21 3.2550 no . .
C17 H27 2.6956 no . .
C18 H2 3.0411 no . .
C18 H16A 3.0439 no . .
C18 H16B 3.2492 no . .
C18 H20 3.2876 no . .
C18 H22 3.1913 no . .
C18 H27 2.9982 no . .
C19 H21 3.2551 no . .
C19 H27 3.5973 no . .
C20 H18 3.2820 no . .
C20 H22 3.2055 no . .
C21 H19 3.2506 no . .
C22 H16A 2.8600 no . .
C22 H16B 2.6279 no . .
C22 H18 3.1960 no . .
C22 H20 3.2223 no . .
C22 H27 3.0185 no . .
C22 H28B 3.4815 no . .
C23 H11 3.5043 no . .
C23 H16A 3.2007 no . .
C24 H2 2.8521 no . .
C24 H16A 2.7920 no . .
C24 H25A 2.7144 no . .
C24 H25B 2.7273 no . .
C24 H25C 3.3795 no . .
C25 H2 2.7107 no . .
C25 H4 3.2902 no . .
C25 H24A 3.3803 no . .
C25 H24B 2.7013 no . .
C25 H24C 2.7373 no . .
C26 H9A 2.8443 no . .
C26 H9B 3.3198 no . .
C26 H28A 2.7196 no . .
C26 H28B 3.3278 no . .
C26 H32A 2.9740 no . .
C26 H32B 3.3717 no . .
C27 H16B 3.1954 no . .
C27 H29A 2.9941 no . .
C27 H29B 3.3341 no . .
C27 H32A 3.1554 no . .
C27 H33A 3.3644 no . .
C27 H33B 2.9636 no . .
C28 H26 3.3870 no . .
C28 H30 3.4270 no . .
C28 H32A 2.6622 no . .
C28 H33B 3.3095 no . .
C29 H27 3.2497 no . .
C29 H31 3.3771 no . .
C29 H32A 2.7323 no . .
C30 H28A 3.0055 no . .
C30 H28B 3.3375 no . .
C30 H32A 2.6915 no . .
C30 H32B 3.3131 no . .
C31 H9A 3.4902 no . .
C31 H28A 3.2304 no . .
C31 H29A 3.3444 no . .
C31 H29B 2.9018 no . .
C31 H33A 2.9421 no . .
C31 H33B 3.3563 no . .
C32 H26 3.4469 no . .
C32 H28A 2.7111 no . .
C32 H29B 3.1887 no . .
C32 H30 3.3922 no . .
C33 H9A 3.2273 no . .
C33 H27 3.3937 no . .
C33 H28A 2.8282 no . .
C33 H31 3.2259 no . .
C34 H35 3.2518 no . .
C34 H42A 3.0177 no . .
C34 H42B 2.4794 no . .
C34 H48 3.4819 no . .
C34 H49A 3.1398 no . .
C34 H49B 2.4886 no . .
C34 H51 3.5149 no . .
C34 H56 3.1169 no . .
C34 H57A 3.1818 no . .
C34 H59 2.7985 no . .
C34 H60 2.9826 no . .
C35 H37 2.7391 no . .
C35 H49A 2.6122 no . .
C35 H49B 3.3213 no . .
C35 H51 2.6820 no . .
C35 H57A 2.7839 no . .
C35 H57B 2.7626 no . .
C35 H57C 3.4090 no . .
C35 H58A 3.3733 no . .
C35 H58B 2.7374 no . .
C35 H58C 2.6683 no . .
C36 H38 3.2489 no . .
C36 H40 3.2775 no . .
C36 H51 2.7629 no . .
C36 H56 2.6904 no . .
C36 H58B 3.4631 no . .
C36 H58C 2.7209 no . .
C37 H35 2.6416 no . .
C37 H39 3.2864 no . .
C37 H51 3.0777 no . .
C37 H58B 3.5945 no . .
C37 H58C 2.7361 no . .
C38 H40 3.2652 no . .
C39 H37 3.2829 no . .
C40 H38 3.2656 no . .
C40 H42A 2.6635 no . .
C40 H44 3.3363 no . .
C41 H35 3.2407 no . .
C41 H37 3.2760 no . .
C41 H39 3.2910 no . .
C41 H42A 2.6688 no . .
C41 H42B 3.2937 no . .
C41 H51 3.5301 no . .
C41 H56 3.0095 no . .
C41 H59 3.5754 no . .
C42 H40 2.5808 no . .
C42 H44 2.6836 no . .
C42 H48 2.6664 no . .
C42 H59 2.7961 no . .
C42 H66A 3.4554 no . .
C43 H40 2.9453 no . .
C43 H45 3.3025 no . .
C43 H47 3.2736 no . .
C44 H40 2.9328 no . .
C44 H42A 2.5541 no . .
C44 H42B 3.1261 no . .
C44 H46 3.2574 no . .
C44 H48 3.2610 no . .
C45 H47 3.2770 no . .
C46 H44 3.2570 no . .
C46 H48 3.2582 no . .
C47 H45 3.2777 no . .
C48 H42A 3.3020 no . .
C48 H42B 2.7564 no . .
C48 H44 3.2541 no . .
C48 H46 3.2623 no . .
C48 H56 3.4230 no . .
C49 H35 2.5437 no . .
C49 H51 2.7012 no . .
C49 H55 2.6355 no . .
C49 H57A 2.9465 no . .
C49 H57B 3.1802 no . .
C49 H60 3.1388 no . .
C50 H35 3.0569 no . .
C50 H52 3.2928 no . .
C50 H54 3.2837 no . .
C50 H60 2.7878 no . .
C51 H35 2.8991 no . .
C51 H49A 3.0100 no . .
C51 H49B 3.2687 no . .
C51 H53 3.2540 no . .
C51 H55 3.2447 no . .
C51 H60 3.1459 no . .
C52 H54 3.2293 no . .
C53 H51 3.2449 no . .
C53 H55 3.2762 no . .
C54 H52 3.2303 no . .
C55 H49A 2.8738 no . .
C55 H49B 2.5843 no . .
C55 H51 3.2413 no . .
C55 H53 3.2841 no . .
C55 H60 3.1175 no . .
C55 H61B 3.3761 no . .
C56 H37 3.5578 no . .
C56 H49A 3.2202 no . .
C57 H35 2.8446 no . .
C57 H49A 2.8036 no . .
C57 H58A 2.7305 no . .
C57 H58B 2.7436 no . .
C57 H58C 3.3819 no . .
C58 H35 2.6166 no . .
C58 H37 3.1812 no . .
C58 H57A 3.3893 no . .
C58 H57B 2.7549 no . .
C58 H57C 2.7002 no . .
C59 H42A 3.0770 no . .
C59 H42B 2.8495 no . .
C59 H61A 2.7330 no . .
C59 H61B 3.3615 no . .
C59 H65A 2.9540 no . .
C59 H65B 3.3358 no . .
C60 H49B 3.1487 no . .
C60 H62A 2.9745 no . .
C60 H62B 3.3531 no . .
C60 H65A 3.1684 no . .
C60 H66A 3.4162 no . .
C60 H66B 2.9763 no . .
C61 H59 3.4078 no . .
C61 H63 3.4599 no . .
C61 H65A 2.6868 no . .
C61 H66B 3.2958 no . .
C62 H60 3.2575 no . .
C62 H64 3.4099 no . .
C62 H65A 2.7792 no . .
C63 H49B 3.5771 no . .
C63 H61A 3.0086 no . .
C63 H61B 3.3813 no . .
C63 H65A 2.6715 no . .
C63 H65B 3.2912 no . .
C64 H61A 3.2287 no . .
C64 H62A 3.3711 no . .
C64 H62B 2.9628 no . .
C64 H66A 2.9675 no . .
C64 H66B 3.3438 no . .
C65 H59 3.4109 no . .
C65 H61A 2.7227 no . .
C65 H62B 3.2798 no . .
C65 H63 3.3697 no . .
C66 H42B 3.3190 no . .
C66 H60 3.4279 no . .
C66 H61A 2.8332 no . .
C66 H64 3.2256 no . .
H2 H4 2.4808 no . .
H2 H16A 2.3516 no . .
H2 H16B 3.4533 no . .
H2 H18 2.5071 no . .
H2 H23 2.8986 no . .
H2 H24A 3.1031 no . .
H2 H24B 2.7384 no . .
H2 H25B 2.5636 no . .
H2 H25C 2.9245 no . .
H4 H5 2.3795 no . .
H4 H18 3.2783 no . .
H4 H25B 3.2068 no . .
H4 H25C 2.7449 no . .
H5 H6 2.3126 no . .
H6 H7 2.3462 no . .
H7 H9A 3.4793 no . .
H7 H9B 2.0388 no . .
H7 H15 2.8099 no . .
H9A H11 2.8420 no . .
H9A H15 3.1945 no . .
H9A H26 2.7816 no . .
H9A H33A 2.7699 no . .
H9B H15 2.3172 no . .
H9B H26 2.7722 no . .
H9B H33A 3.1326 no . .
H11 H12 2.3268 no . .
H11 H23 2.5654 no . .
H12 H13 2.3372 no . .
H13 H14 2.3524 no . .
H14 H15 2.3398 no . .
H16A H18 3.1839 no . .
H16A H22 2.8666 no . .
H16A H24A 2.3866 no . .
H16A H24B 2.5803 no . .
H16B H18 3.5078 no . .
H16B H22 2.4498 no . .
H16B H24A 2.8637 no . .
H16B H27 2.9411 no . .
H16B H29A 3.5232 no . .
H18 H19 2.3641 no . .
H18 H27 3.3308 no . .
H19 H20 2.3673 no . .
H20 H21 2.3193 no . .
H21 H22 2.2963 no . .
H22 H27 3.3559 no . .
H22 H28B 3.4103 no . .
H22 H29A 3.4738 no . .
H23 H24A 2.3978 no . .
H23 H24B 2.8704 no . .
H23 H24C 2.3388 no . .
H23 H25A 2.3629 no . .
H23 H25B 2.8768 no . .
H23 H25C 2.3854 no . .
H24B H25A 2.9659 no . .
H24B H25B 2.5285 no . .
H24C H25A 2.5533 no . .
H24C H25B 3.0383 no . .
H26 H27 2.2056 no . .
H26 H28A 3.5108 no . .
H26 H33A 2.3697 no . .
H26 H33B 2.4918 no . .
H27 H28A 2.7385 no . .
H27 H28B 2.2395 no . .
H27 H29A 3.4633 no . .
H28A H29A 2.8404 no . .
H28A H29B 2.2544 no . .
H28A H32A 2.1045 no . .
H28A H32B 3.5957 no . .
H28A H33B 2.7396 no . .
H28B H29A 2.2523 no . .
H28B H29B 2.5677 no . .
H28B H32A 3.5622 no . .
H29A H30 2.3244 no . .
H29B H30 2.5066 no . .
H29B H32A 2.5875 no . .
H30 H31 2.2175 no . .
H30 H32A 3.5141 no . .
H31 H32A 2.8040 no . .
H31 H32B 2.2950 no . .
H31 H33A 3.3768 no . .
H32A H33A 2.8560 no . .
H32A H33B 2.2757 no . .
H32B H33A 2.2711 no . .
H32B H33B 2.5345 no . .
H35 H37 2.4970 no . .
H35 H49A 2.3985 no . .
H35 H49B 3.4698 no . .
H35 H51 2.3033 no . .
H35 H56 2.8731 no . .
H35 H57A 3.1973 no . .
H35 H57B 2.6790 no . .
H35 H58A 3.5395 no . .
H35 H58B 2.4585 no . .
H35 H58C 2.8206 no . .
H37 H38 2.3296 no . .
H37 H51 3.1218 no . .
H37 H58B 3.1457 no . .
H37 H58C 2.5800 no . .
H38 H39 2.3639 no . .
H39 H40 2.3438 no . .
H40 H42A 2.0976 no . .
H40 H42B 3.5128 no . .
H40 H44 2.5353 no . .
H42A H44 2.3387 no . .
H42A H59 2.4193 no . .
H42A H66A 3.0864 no . .
H42B H44 3.3200 no . .
H42B H48 2.7357 no . .
H42B H59 2.6914 no . .
H42B H66A 2.8842 no . .
H44 H45 2.3290 no . .
H45 H46 2.3679 no . .
H46 H47 2.3275 no . .
H47 H48 2.3361 no . .
H48 H56 2.8710 no . .
H49A H51 3.1400 no . .
H49A H55 2.9258 no . .
H49A H57A 2.5629 no . .
H49A H57B 2.4145 no . .
H49B H51 3.5460 no . .
H49B H55 2.4147 no . .
H49B H57A 3.0642 no . .
H49B H60 2.9726 no . .
H49B H62A 3.3132 no . .
H51 H52 2.3410 no . .
H51 H60 3.4701 no . .
H52 H53 2.2973 no . .
H53 H54 2.3402 no . .
H54 H55 2.3630 no . .
H55 H60 3.4266 no . .
H55 H61B 3.3016 no . .
H55 H62A 2.9761 no . .
H56 H57A 2.3439 no . .
H56 H57B 2.8591 no . .
H56 H57C 2.3628 no . .
H56 H58A 2.3857 no . .
H56 H58B 2.8909 no . .
H56 H58C 2.3976 no . .
H57B H58A 3.0473 no . .
H57B H58B 2.5943 no . .
H57C H58A 2.5215 no . .
H57C H58B 2.9859 no . .
H57C H58C 3.5917 no . .
H59 H60 2.2457 no . .
H59 H61A 3.5252 no . .
H59 H66A 2.3620 no . .
H59 H66B 2.5047 no . .
H60 H61A 2.7507 no . .
H60 H61B 2.2516 no . .
H60 H62A 3.4449 no . .
H61A H62A 2.8774 no . .
H61A H62B 2.3007 no . .
H61A H65A 2.1192 no . .
H61A H66B 2.7106 no . .
H61B H62A 2.2982 no . .
H61B H62B 2.5808 no . .
H61B H65A 3.5859 no . .
H62A H63 2.3520 no . .
H62B H63 2.5163 no . .
H62B H65A 2.6821 no . .
H63 H64 2.2040 no . .
H63 H65A 3.4916 no . .
H64 H65A 2.7701 no . .
H64 H65B 2.2551 no . .
H64 H66A 3.4032 no . .
H65A H66A 2.8420 no . .
H65A H66B 2.2540 no . .
H65B H66A 2.2556 no . .
H65B H66B 2.5393 no . .
Br1 H40 3.2437 no . .
Br1 H42A 2.6636 no . .
Br1 H44 2.8989 no . .
Br1 H59 3.5235 no . .
Br1 H66A 3.2941 no . .
Br2 H7 3.1712 no . 2_755
Br2 H9B 2.7825 no . 2_755
Br2 H15 3.1142 no . 2_755
Br2 H25B 3.5999 no . 1_655
Br2 H33A 3.5840 no . 2_755
C2 H64 3.5729 no . 1_455
C3 H25A 3.5772 no . 2_645
C4 H64 3.2944 no . 1_455
C4 H65B 3.3092 no . 1_455
C5 H25A 3.4961 no . 2_645
C5 H27 3.5201 no . 2_655
C5 H28A 3.4170 no . 2_655
C5 H28B 3.1913 no . 2_655
C5 H54 3.5210 no . 1_454
C6 H20 3.3334 no . 2_655
C6 H25A 3.3507 no . 2_645
C6 H54 3.0919 no . 1_454
C7 H20 3.1737 no . 2_655
C7 H25A 3.2586 no . 2_645
C8 H25A 3.3873 no . 2_645
C9 H47 3.4511 no . 2_745
C9 H48 3.3341 no . 2_745
C10 H20 3.5542 no . 2_655
C10 H47 2.8762 no . 2_745
C10 H48 3.2836 no . 2_745
C11 H19 3.1586 no . 2_655
C11 H47 3.0247 no . 2_745
C12 H19 3.1666 no . 2_655
C12 H31 3.4430 no . 2_755
C12 H32A 3.4840 no . 2_755
C12 H32B 3.3385 no . 2_755
C12 H47 3.3178 no . 2_745
C12 H65A 3.5055 no . 2_755
C12 H66B 3.1265 no . 2_755
C13 H29B 3.3872 no . 2_755
C13 H37 3.3062 no . 1_554
C13 H38 3.5858 no . 1_554
C13 H47 3.4736 no . 2_745
C13 H61A 3.1103 no . 2_755
C13 H66B 3.1552 no . 2_755
C14 H20 3.3992 no . 2_655
C14 H37 3.5995 no . 1_554
C14 H38 3.3036 no . 1_554
C14 H47 3.3426 no . 2_745
C14 H57C 3.4335 no . 2_745
C15 H20 3.2740 no . 2_655
C15 H47 3.0476 no . 2_745
C15 H48 2.9301 no . 2_745
C16 H62B 3.5947 no . 1_455
C17 H62B 2.8359 no . 1_455
C18 H25A 3.4703 no . 2_645
C18 H25C 3.1906 no . 2_645
C18 H62B 2.8821 no . 1_455
C18 H65A 3.2916 no . 1_455
C19 H25C 3.1934 no . 2_645
C19 H62B 3.1315 no . 1_455
C19 H65A 3.1573 no . 1_455
C20 H62B 3.3159 no . 1_455
C21 H62B 3.2586 no . 1_455
C22 H49A 3.4260 no . 2_746
C22 H62B 3.0119 no . 1_455
C24 H39 3.2827 no . .
C24 H40 3.4830 no . .
C24 H44 3.4229 no . .
C25 H18 3.4104 no . 2_655
C25 H19 3.4785 no . 2_655
C25 H26 3.2620 no . 2_655
C25 H64 3.5962 no . 1_455
C26 H4 3.5463 no . 2_645
C26 H25C 3.5810 no . 2_645
C26 H64 3.5880 no . 2_745
C27 H5 3.4171 no . 2_645
C28 H5 2.9202 no . 2_645
C29 H35 3.1251 no . 2_746
C29 H51 3.2862 no . 2_746
C30 H13 3.4758 no . 2_745
C30 H66B 3.2667 no . .
C31 H12 3.1547 no . 2_745
C31 H66B 3.2176 no . .
C32 H12 3.3305 no . 2_745
C32 H46 3.1580 no . 1_545
C32 H47 3.5564 no . 1_545
C33 H42B 3.0258 no . 2_745
C33 H46 3.3202 no . 1_545
C33 H64 3.3274 no . 2_745
C33 H66A 3.5488 no . 2_745
C35 H29A 3.2748 no . 2_756
C36 H58A 3.4892 no . 2_746
C37 H13 3.2885 no . 1_556
C37 H14 3.2866 no . 1_556
C37 H58A 3.5689 no . 2_746
C37 H61B 3.5172 no . 2_756
C38 H14 3.0106 no . 1_556
C38 H58A 3.5393 no . 2_746
C38 H61B 3.0447 no . 2_756
C39 H53 3.3150 no . 2_756
C39 H58A 3.4350 no . 2_746
C40 H24A 3.5857 no . .
C40 H53 2.9984 no . 2_756
C40 H58A 3.3246 no . 2_746
C41 H53 3.3204 no . 2_756
C41 H58A 3.3727 no . 2_746
C42 H32B 3.3870 no . 2_755
C42 H33A 3.0452 no . 2_755
C43 H32B 2.9877 no . 2_755
C43 H33A 3.0374 no . 2_755
C43 H53 3.1102 no . 2_756
C44 H24C 3.4359 no . .
C44 H32B 2.8251 no . 2_755
C44 H53 2.9791 no . 2_756
C45 H12 3.2691 no . .
C45 H31 3.2413 no . 2_755
C45 H32B 3.3395 no . 2_755
C45 H53 3.1270 no . 2_756
C45 H65B 3.3448 no . 2_755
C46 H28A 3.1607 no . 1_565
C46 H31 3.1161 no . 2_755
C46 H32A 3.0797 no . 1_565
C46 H33B 3.5783 no . 1_565
C46 H53 3.4074 no . 2_756
C46 H65B 3.4142 no . 2_755
C46 H66A 3.3834 no . 2_755
C47 H9A 3.2221 no . 2_755
C47 H31 3.5138 no . 2_755
C47 H32A 3.2028 no . 1_565
C47 H52 3.0954 no . 2_756
C47 H53 3.4774 no . 2_756
C48 H9A 3.2386 no . 2_755
C48 H15 3.5251 no . 2_755
C48 H33A 3.0813 no . 2_755
C48 H52 3.0277 no . 2_756
C48 H53 3.3331 no . 2_756
C49 H29A 3.5005 no . 2_756
C50 H28B 3.2504 no . 2_756
C50 H29A 3.3125 no . 2_756
C51 H28B 3.3316 no . 2_756
C51 H29A 3.0558 no . 2_756
C51 H29B 2.9148 no . 2_756
C51 H58A 3.1111 no . 2_746
C51 H58C 3.0416 no . 2_746
C52 H28A 3.5983 no . 2_756
C52 H28B 3.4583 no . 2_756
C52 H29B 3.0807 no . 2_756
C52 H56 3.1501 no . 2_746
C52 H58A 3.3418 no . 2_746
C52 H58C 3.0002 no . 2_746
C53 H5 3.4800 no . 1_656
C53 H28B 3.4861 no . 2_756
C54 H5 3.2760 no . 1_656
C54 H6 2.8597 no . 1_656
C54 H28B 3.4096 no . 2_756
C55 H6 3.3202 no . 1_656
C55 H21 3.4424 no . 2_756
C55 H28B 3.2839 no . 2_756
C56 H52 3.2820 no . 2_756
C57 H14 3.5336 no . 2_755
C57 H15 3.4436 no . 2_755
C58 H51 3.3318 no . 2_756
C58 H52 3.3005 no . 2_756
C58 H59 3.4468 no . 2_756
C58 H60 3.3191 no . 2_756
C59 H30 3.5122 no . .
C60 H58C 3.3576 no . 2_746
C61 H13 3.4277 no . 2_745
C61 H38 3.1873 no . 2_746
C63 H2 3.1414 no . 1_655
C64 H2 3.1376 no . 1_655
C64 H4 3.0841 no . 1_655
C64 H33B 3.1574 no . 2_755
C65 H4 3.2135 no . 1_655
C65 H12 3.4879 no . 2_745
C65 H33B 3.2047 no . 2_755
C65 H45 3.5054 no . 2_745
C65 H46 3.5669 no . 2_745
C66 H12 3.3194 no . 2_745
C66 H13 3.4346 no . 2_745
C66 H30 3.2660 no . .
C66 H31 3.1610 no . .
C66 H33B 3.4048 no . 2_755
C66 H46 3.4499 no . 2_745
C67 H6 3.3048 no . 2_655
C67 H54 3.4323 no . 2_756
C67 H55 3.1636 no . 2_756
C67 H57A 3.5581 no . 1_455
C67 H62A 3.0658 no . 2_756
C68 H21 3.0425 no . 2_656
C68 H22 3.3616 no . 2_656
C68 H57A 3.4638 no . 1_455
C68 H62A 3.4878 no . 2_756
C69 H24B 3.2396 no . .
C69 H39 3.2263 no . .
C69 H54 3.4408 no . 2_756
C69 H63 3.5283 no . 1_455
C70 H21 3.1972 no . 2_656
C70 H24B 3.4608 no . .
C70 H39 3.1717 no . .
C70 H62A 3.2207 no . 1_455
C70 H63 3.1916 no . 1_455
C71 H21 3.2482 no . 2_656
C71 H38 3.3119 no . .
C71 H39 3.1123 no . .
C71 H57C 3.2620 no . 2_746
C71 H62A 3.4111 no . 1_455
C72 H20 3.4720 no . 2_656
C72 H21 3.4177 no . 2_656
C72 H55 3.3851 no . 1_455
C72 H57A 3.3631 no . 2_746
C72 H57C 3.1780 no . 2_746
C72 H62A 3.1673 no . 1_455
H2 C63 3.1414 no . 1_455
H2 C64 3.1376 no . 1_455
H2 H62B 3.5748 no . 1_455
H2 H63 2.7241 no . 1_455
H2 H64 2.7220 no . 1_455
H4 C26 3.5463 no . 2_655
H4 C64 3.0841 no . 1_455
H4 C65 3.2135 no . 1_455
H4 H26 3.2969 no . 2_655
H4 H27 3.5265 no . 2_655
H4 H33B 3.2058 no . 2_655
H4 H64 2.3990 no . 1_455
H4 H65A 3.5927 no . 1_455
H4 H65B 2.5621 no . 1_455
H5 C27 3.4171 no . 2_655
H5 C28 2.9202 no . 2_655
H5 C53 3.4800 no . 1_454
H5 C54 3.2760 no . 1_454
H5 H27 3.3188 no . 2_655
H5 H28A 2.5930 no . 2_655
H5 H28B 2.5173 no . 2_655
H5 H45 3.3840 no . 2_645
H5 H53 3.5059 no . 1_454
H5 H54 3.1761 no . 1_454
H6 C54 2.8597 no . 1_454
H6 C55 3.3202 no . 1_454
H6 C67 3.3048 no . 2_645
H6 H20 3.3445 no . 2_655
H6 H54 2.2917 no . 1_454
H6 H55 3.1536 no . 1_454
H7 Br2 3.1712 no . 2_745
H7 H20 3.1532 no . 2_655
H7 H25B 3.5480 no . 2_645
H9A C47 3.2221 no . 2_745
H9A C48 3.2386 no . 2_745
H9A H47 3.0050 no . 2_745
H9A H48 3.0280 no . 2_745
H9B Br2 2.7825 no . 2_745
H9B H48 3.1238 no . 2_745
H11 H19 3.3316 no . 2_655
H11 H32B 3.4903 no . 2_755
H11 H44 3.0265 no . .
H11 H45 3.5858 no . .
H11 H47 3.4681 no . 2_745
H12 C31 3.1547 no . 2_755
H12 C32 3.3305 no . 2_755
H12 C45 3.2691 no . .
H12 C65 3.4879 no . 2_755
H12 C66 3.3194 no . 2_755
H12 H19 3.3404 no . 2_655
H12 H31 2.7032 no . 2_755
H12 H32A 3.3852 no . 2_755
H12 H32B 2.9162 no . 2_755
H12 H44 3.5698 no . .
H12 H45 2.9112 no . .
H12 H65A 3.0830 no . 2_755
H12 H65B 3.4759 no . 2_755
H12 H66B 2.5033 no . 2_755
H13 C30 3.4758 no . 2_755
H13 C37 3.2885 no . 1_554
H13 C61 3.4277 no . 2_755
H13 C66 3.4346 no . 2_755
H13 H29B 3.1324 no . 2_755
H13 H30 3.1071 no . 2_755
H13 H37 2.5355 no . 1_554
H13 H38 3.1912 no . 1_554
H13 H61A 2.5952 no . 2_755
H13 H65A 3.4532 no . 2_755
H13 H66B 2.5762 no . 2_755
H14 C37 3.2866 no . 1_554
H14 C38 3.0106 no . 1_554
H14 C57 3.5336 no . 2_745
H14 H37 3.1367 no . 1_554
H14 H38 2.6296 no . 1_554
H14 H56 3.4912 no . 2_745
H14 H57C 2.7009 no . 2_745
H14 H58A 3.5102 no . 2_745
H15 Br2 3.1142 no . 2_745
H15 C48 3.5251 no . 2_745
H15 C57 3.4436 no . 2_745
H15 H20 3.5244 no . 2_655
H15 H47 3.5077 no . 2_745
H15 H48 2.6786 no . 2_745
H15 H56 3.4370 no . 2_745
H15 H57A 3.0354 no . 2_745
H15 H57C 3.0640 no . 2_745
H16A H62B 3.2404 no . 1_455
H16A H63 3.2357 no . 1_455
H16B H57B 3.5442 no . 2_746
H18 C25 3.4104 no . 2_645
H18 H25A 2.8897 no . 2_645
H18 H25C 3.0240 no . 2_645
H18 H62B 3.3274 no . 1_455
H18 H65A 3.1887 no . 1_455
H19 C11 3.1586 no . 2_645
H19 C12 3.1666 no . 2_645
H19 C25 3.4785 no . 2_645
H19 H11 3.3316 no . 2_645
H19 H12 3.3404 no . 2_645
H19 H23 2.9438 no . 2_645
H19 H25A 3.3141 no . 2_645
H19 H25C 3.0459 no . 2_645
H19 H65A 2.9535 no . 1_455
H20 C6 3.3334 no . 2_645
H20 C7 3.1737 no . 2_645
H20 C10 3.5542 no . 2_645
H20 C14 3.3992 no . 2_645
H20 C15 3.2740 no . 2_645
H20 C72 3.4720 no . 2_646
H20 H6 3.3445 no . 2_645
H20 H7 3.1532 no . 2_645
H20 H15 3.5244 no . 2_645
H21 C55 3.4424 no . 2_746
H21 C68 3.0425 no . 2_646
H21 C70 3.1972 no . 2_646
H21 C71 3.2482 no . 2_646
H21 C72 3.4177 no . 2_646
H21 H49A 3.1943 no . 2_746
H21 H49B 3.5327 no . 2_746
H21 H55 2.8232 no . 2_746
H22 C68 3.3616 no . 2_646
H22 H49A 2.6628 no . 2_746
H22 H57B 2.7633 no . 2_746
H22 H62B 3.5180 no . 1_455
H23 H19 2.9438 no . 2_655
H24A C40 3.5857 no . .
H24A H39 3.0285 no . .
H24A H40 2.9012 no . .
H24A H44 3.1295 no . .
H24B C69 3.2396 no . .
H24B C70 3.4608 no . .
H24B H39 2.9997 no . .
H24B H63 3.1345 no . 1_455
H24C C44 3.4359 no . .
H24C H39 3.2729 no . .
H24C H40 3.2371 no . .
H24C H44 2.8835 no . .
H24C H45 3.2791 no . .
H24C H53 3.5584 no . 2_756
H24C H54 3.5535 no . 2_756
H25A C3 3.5772 no . 2_655
H25A C5 3.4961 no . 2_655
H25A C6 3.3507 no . 2_655
H25A C7 3.2586 no . 2_655
H25A C8 3.3873 no . 2_655
H25A C18 3.4703 no . 2_655
H25A H18 2.8897 no . 2_655
H25A H19 3.3141 no . 2_655
H25A H26 3.5949 no . 2_655
H25B Br2 3.5999 no . 1_455
H25B H7 3.5480 no . 2_655
H25B H26 2.9133 no . 2_655
H25B H63 3.1752 no . 1_455
H25B H64 2.8648 no . 1_455
H25C C18 3.1906 no . 2_655
H25C C19 3.1934 no . 2_655
H25C C26 3.5810 no . 2_655
H25C H18 3.0240 no . 2_655
H25C H19 3.0459 no . 2_655
H25C H26 2.8185 no . 2_655
H25C H27 3.0242 no . 2_655
H25C H64 3.5823 no . 1_455
H26 C25 3.2620 no . 2_645
H26 H4 3.2969 no . 2_645
H26 H25A 3.5949 no . 2_645
H26 H25B 2.9133 no . 2_645
H26 H25C 2.8185 no . 2_645
H26 H64 3.1361 no . 2_745
H27 C5 3.5201 no . 2_645
H27 H4 3.5265 no . 2_645
H27 H5 3.3188 no . 2_645
H27 H25C 3.0242 no . 2_645
H28A C5 3.4170 no . 2_645
H28A C46 3.1607 no . 1_545
H28A C52 3.5983 no . 2_746
H28A H5 2.5930 no . 2_645
H28A H46 2.7059 no . 1_545
H28A H47 3.5363 no . 1_545
H28B C5 3.1913 no . 2_645
H28B C50 3.2504 no . 2_746
H28B C51 3.3316 no . 2_746
H28B C52 3.4583 no . 2_746
H28B C53 3.4861 no . 2_746
H28B C54 3.4096 no . 2_746
H28B C55 3.2839 no . 2_746
H28B H5 2.5173 no . 2_645
H28B H49A 3.5771 no . 2_746
H29A C35 3.2748 no . 2_746
H29A C49 3.5005 no . 2_746
H29A C50 3.3125 no . 2_746
H29A C51 3.0558 no . 2_746
H29A H35 2.2837 no . 2_746
H29A H37 3.5546 no . 2_746
H29A H49A 3.0129 no . 2_746
H29A H51 2.9171 no . 2_746
H29A H57B 3.5192 no . 2_746
H29A H58B 3.2937 no . 2_746
H29B C13 3.3872 no . 2_745
H29B C51 2.9148 no . 2_746
H29B C52 3.0807 no . 2_746
H29B H13 3.1324 no . 2_745
H29B H35 3.1647 no . 2_746
H29B H37 3.4377 no . 2_746
H29B H47 3.4399 no . 1_545
H29B H51 2.7658 no . 2_746
H29B H52 3.0589 no . 2_746
H30 C59 3.5122 no . .
H30 C66 3.2660 no . .
H30 H13 3.1071 no . 2_745
H30 H35 3.5803 no . 2_746
H30 H37 3.4578 no . 2_746
H30 H58B 3.0839 no . 2_746
H30 H59 3.1055 no . .
H30 H66A 3.3265 no . .
H30 H66B 2.6075 no . .
H31 C12 3.4430 no . 2_745
H31 C45 3.2413 no . 2_745
H31 C46 3.1161 no . 2_745
H31 C47 3.5138 no . 2_745
H31 C66 3.1610 no . .
H31 H12 2.7032 no . 2_745
H31 H45 3.5531 no . 2_745
H31 H46 3.3033 no . 2_745
H31 H66A 2.8992 no . .
H31 H66B 2.5180 no . .
H32A C12 3.4840 no . 2_745
H32A C46 3.0797 no . 1_545
H32A C47 3.2028 no . 1_545
H32A H12 3.3852 no . 2_745
H32A H46 2.4400 no . 1_545
H32A H47 2.6819 no . 1_545
H32B C12 3.3385 no . 2_745
H32B C42 3.3870 no . 2_745
H32B C43 2.9877 no . 2_745
H32B C44 2.8251 no . 2_745
H32B C45 3.3395 no . 2_745
H32B H11 3.4903 no . 2_745
H32B H12 2.9162 no . 2_745
H32B H42A 3.3803 no . 2_745
H32B H42B 3.1170 no . 2_745
H32B H44 2.9531 no . 2_745
H32B H46 3.4077 no . 1_545
H32B H47 3.5961 no . 1_545
H33A Br2 3.5840 no . 2_745
H33A C42 3.0452 no . 2_745
H33A C43 3.0374 no . 2_745
H33A C48 3.0813 no . 2_745
H33A H42A 3.5586 no . 2_745
H33A H42B 2.2888 no . 2_745
H33A H48 3.0885 no . 2_745
H33A H64 3.3147 no . 2_745
H33B C46 3.5783 no . 1_545
H33B C64 3.1574 no . 2_745
H33B C65 3.2047 no . 2_745
H33B C66 3.4048 no . 2_745
H33B H4 3.2058 no . 2_645
H33B H42B 3.0197 no . 2_745
H33B H46 2.6363 no . 1_545
H33B H64 2.6962 no . 2_745
H33B H65B 2.7755 no . 2_745
H33B H66A 2.7795 no . 2_745
H35 C29 3.1251 no . 2_756
H35 H29A 2.2837 no . 2_756
H35 H29B 3.1647 no . 2_756
H35 H30 3.5803 no . 2_756
H37 C13 3.3062 no . 1_556
H37 C14 3.5995 no . 1_556
H37 H13 2.5355 no . 1_556
H37 H14 3.1367 no . 1_556
H37 H29A 3.5546 no . 2_756
H37 H29B 3.4377 no . 2_756
H37 H30 3.4578 no . 2_756
H37 H60 3.2929 no . 2_756
H37 H61A 3.4308 no . 2_756
H37 H61B 3.3499 no . 2_756
H38 C13 3.5858 no . 1_556
H38 C14 3.3036 no . 1_556
H38 C61 3.1873 no . 2_756
H38 C71 3.3119 no . .
H38 H13 3.1912 no . 1_556
H38 H14 2.6296 no . 1_556
H38 H61A 3.0716 no . 2_756
H38 H61B 2.4536 no . 2_756
H39 C24 3.2827 no . .
H39 C69 3.2263 no . .
H39 C70 3.1717 no . .
H39 C71 3.1123 no . .
H39 H24A 3.0285 no . .
H39 H24B 2.9997 no . .
H39 H24C 3.2729 no . .
H39 H54 3.4708 no . 2_756
H40 Br1 3.2437 no . .
H40 C24 3.4830 no . .
H40 H24A 2.9012 no . .
H40 H24C 3.2371 no . .
H40 H53 3.1295 no . 2_756
H42A Br1 2.6636 no . .
H42A H32B 3.3803 no . 2_755
H42A H33A 3.5586 no . 2_755
H42B C33 3.0258 no . 2_755
H42B H32B 3.1170 no . 2_755
H42B H33A 2.2888 no . 2_755
H42B H33B 3.0197 no . 2_755
H44 Br1 2.8989 no . .
H44 C24 3.4229 no . .
H44 H11 3.0265 no . .
H44 H12 3.5698 no . .
H44 H24A 3.1295 no . .
H44 H24C 2.8835 no . .
H44 H32B 2.9531 no . 2_755
H44 H53 3.3648 no . 2_756
H45 C65 3.5054 no . 2_755
H45 H5 3.3840 no . 2_655
H45 H11 3.5858 no . .
H45 H12 2.9112 no . .
H45 H24C 3.2791 no . .
H45 H31 3.5531 no . 2_755
H45 H53 3.5601 no . 2_756
H45 H65B 2.7167 no . 2_755
H46 C32 3.1580 no . 1_565
H46 C33 3.3202 no . 1_565
H46 C65 3.5669 no . 2_755
H46 C66 3.4499 no . 2_755
H46 H28A 2.7059 no . 1_565
H46 H31 3.3033 no . 2_755
H46 H32A 2.4400 no . 1_565
H46 H32B 3.4077 no . 1_565
H46 H33B 2.6363 no . 1_565
H46 H65B 2.8325 no . 2_755
H46 H66A 2.7399 no . 2_755
H47 C9 3.4511 no . 2_755
H47 C10 2.8762 no . 2_755
H47 C11 3.0247 no . 2_755
H47 C12 3.3178 no . 2_755
H47 C13 3.4736 no . 2_755
H47 C14 3.3426 no . 2_755
H47 C15 3.0476 no . 2_755
H47 C32 3.5564 no . 1_565
H47 H9A 3.0050 no . 2_755
H47 H11 3.4681 no . 2_755
H47 H15 3.5077 no . 2_755
H47 H28A 3.5363 no . 1_565
H47 H29B 3.4399 no . 1_565
H47 H32A 2.6819 no . 1_565
H47 H32B 3.5961 no . 1_565
H47 H52 3.1890 no . 2_756
H48 C9 3.3341 no . 2_755
H48 C10 3.2836 no . 2_755
H48 C15 2.9301 no . 2_755
H48 H9A 3.0280 no . 2_755
H48 H9B 3.1238 no . 2_755
H48 H15 2.6786 no . 2_755
H48 H33A 3.0885 no . 2_755
H48 H52 3.0790 no . 2_756
H49A C22 3.4260 no . 2_756
H49A H21 3.1943 no . 2_756
H49A H22 2.6628 no . 2_756
H49A H28B 3.5771 no . 2_756
H49A H29A 3.0129 no . 2_756
H49B H21 3.5327 no . 2_756
H51 C29 3.2862 no . 2_756
H51 C58 3.3318 no . 2_746
H51 H29A 2.9171 no . 2_756
H51 H29B 2.7658 no . 2_756
H51 H58A 2.6934 no . 2_746
H51 H58C 3.1083 no . 2_746
H52 C47 3.0954 no . 2_746
H52 C48 3.0277 no . 2_746
H52 C56 3.2820 no . 2_746
H52 C58 3.3005 no . 2_746
H52 H29B 3.0589 no . 2_756
H52 H47 3.1890 no . 2_746
H52 H48 3.0790 no . 2_746
H52 H56 2.4821 no . 2_746
H52 H58A 3.1134 no . 2_746
H52 H58C 3.0311 no . 2_746
H53 C39 3.3150 no . 2_746
H53 C40 2.9984 no . 2_746
H53 C41 3.3204 no . 2_746
H53 C43 3.1102 no . 2_746
H53 C44 2.9791 no . 2_746
H53 C45 3.1270 no . 2_746
H53 C46 3.4074 no . 2_746
H53 C47 3.4774 no . 2_746
H53 C48 3.3331 no . 2_746
H53 H5 3.5059 no . 1_656
H53 H24C 3.5584 no . 2_746
H53 H40 3.1295 no . 2_746
H53 H44 3.3648 no . 2_746
H53 H45 3.5601 no . 2_746
H54 C5 3.5210 no . 1_656
H54 C6 3.0919 no . 1_656
H54 C67 3.4323 no . 2_746
H54 C69 3.4408 no . 2_746
H54 H5 3.1761 no . 1_656
H54 H6 2.2917 no . 1_656
H54 H24C 3.5535 no . 2_746
H54 H39 3.4708 no . 2_746
H55 C67 3.1636 no . 2_746
H55 C72 3.3851 no . 1_655
H55 H6 3.1536 no . 1_656
H55 H21 2.8232 no . 2_756
H56 C52 3.1501 no . 2_756
H56 H14 3.4912 no . 2_755
H56 H15 3.4370 no . 2_755
H56 H52 2.4821 no . 2_756
H57A C67 3.5581 no . 1_655
H57A C68 3.4638 no . 1_655
H57A C72 3.3631 no . 2_756
H57A H15 3.0354 no . 2_755
H57B H16B 3.5442 no . 2_756
H57B H22 2.7633 no . 2_756
H57B H29A 3.5192 no . 2_756
H57C C14 3.4335 no . 2_755
H57C C71 3.2620 no . 2_756
H57C C72 3.1780 no . 2_756
H57C H14 2.7009 no . 2_755
H57C H15 3.0640 no . 2_755
H58A C36 3.4892 no . 2_756
H58A C37 3.5689 no . 2_756
H58A C38 3.5393 no . 2_756
H58A C39 3.4350 no . 2_756
H58A C40 3.3246 no . 2_756
H58A C41 3.3727 no . 2_756
H58A C51 3.1111 no . 2_756
H58A C52 3.3418 no . 2_756
H58A H14 3.5102 no . 2_755
H58A H51 2.6934 no . 2_756
H58A H52 3.1134 no . 2_756
H58A H59 3.5783 no . 2_756
H58A H60 3.5059 no . 2_756
H58B H29A 3.2937 no . 2_756
H58B H30 3.0839 no . 2_756
H58B H59 3.0215 no . 2_756
H58B H60 3.4892 no . 2_756
H58C C51 3.0416 no . 2_756
H58C C52 3.0002 no . 2_756
H58C C60 3.3576 no . 2_756
H58C H51 3.1083 no . 2_756
H58C H52 3.0311 no . 2_756
H58C H59 3.2001 no . 2_756
H58C H60 2.5342 no . 2_756
H59 Br1 3.5235 no . .
H59 C58 3.4468 no . 2_746
H59 H30 3.1055 no . .
H59 H58A 3.5783 no . 2_746
H59 H58B 3.0215 no . 2_746
H59 H58C 3.2001 no . 2_746
H60 C58 3.3191 no . 2_746
H60 H37 3.2929 no . 2_746
H60 H58A 3.5059 no . 2_746
H60 H58B 3.4892 no . 2_746
H60 H58C 2.5342 no . 2_746
H61A C13 3.1103 no . 2_745
H61A H13 2.5952 no . 2_745
H61A H37 3.4308 no . 2_746
H61A H38 3.0716 no . 2_746
H61B C37 3.5172 no . 2_746
H61B C38 3.0447 no . 2_746
H61B H37 3.3499 no . 2_746
H61B H38 2.4536 no . 2_746
H62A C67 3.0658 no . 2_746
H62A C68 3.4878 no . 2_746
H62A C70 3.2207 no . 1_655
H62A C71 3.4111 no . 1_655
H62A C72 3.1673 no . 1_655
H62B C16 3.5947 no . 1_655
H62B C17 2.8359 no . 1_655
H62B C18 2.8821 no . 1_655
H62B C19 3.1315 no . 1_655
H62B C20 3.3159 no . 1_655
H62B C21 3.2586 no . 1_655
H62B C22 3.0119 no . 1_655
H62B H2 3.5748 no . 1_655
H62B H16A 3.2404 no . 1_655
H62B H18 3.3274 no . 1_655
H62B H22 3.5180 no . 1_655
H63 C69 3.5283 no . 1_655
H63 C70 3.1916 no . 1_655
H63 H2 2.7241 no . 1_655
H63 H16A 3.2357 no . 1_655
H63 H24B 3.1345 no . 1_655
H63 H25B 3.1752 no . 1_655
H64 C2 3.5729 no . 1_655
H64 C4 3.2944 no . 1_655
H64 C25 3.5962 no . 1_655
H64 C26 3.5880 no . 2_755
H64 C33 3.3274 no . 2_755
H64 H2 2.7220 no . 1_655
H64 H4 2.3990 no . 1_655
H64 H25B 2.8648 no . 1_655
H64 H25C 3.5823 no . 1_655
H64 H26 3.1361 no . 2_755
H64 H33A 3.3147 no . 2_755
H64 H33B 2.6962 no . 2_755
H65A C12 3.5055 no . 2_745
H65A C18 3.2916 no . 1_655
H65A C19 3.1573 no . 1_655
H65A H4 3.5927 no . 1_655
H65A H12 3.0830 no . 2_745
H65A H13 3.4532 no . 2_745
H65A H18 3.1887 no . 1_655
H65A H19 2.9535 no . 1_655
H65B C4 3.3092 no . 1_655
H65B C45 3.3448 no . 2_745
H65B C46 3.4142 no . 2_745
H65B H4 2.5621 no . 1_655
H65B H12 3.4759 no . 2_745
H65B H33B 2.7755 no . 2_755
H65B H45 2.7167 no . 2_745
H65B H46 2.8325 no . 2_745
H66A Br1 3.2941 no . .
H66A C33 3.5488 no . 2_755
H66A C46 3.3834 no . 2_745
H66A H30 3.3265 no . .
H66A H31 2.8992 no . .
H66A H33B 2.7795 no . 2_755
H66A H46 2.7399 no . 2_745
H66B C12 3.1265 no . 2_745
H66B C13 3.1552 no . 2_745
H66B C30 3.2667 no . .
H66B C31 3.2176 no . .
H66B H12 2.5033 no . 2_745
H66B H13 2.5762 no . 2_745
H66B H30 2.6075 no . .
H66B H31 2.5180 no . .

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
