 
data_shelx
 
_audit_creation_method            'SHELXL-2018/3'
_shelx_SHELXL_version_number      '2018/3'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C19 H22 Bi2 I9 N2' 
_chemical_formula_weight          1838.44

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0033   0.0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Bi'  'Bi'  -4.1077  10.2566
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'I'  'I'  -0.4742   1.8119
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0061   0.0033
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       orthorhombic
_space_group_IT_number            19
_space_group_name_H-M_alt         'P 21 21 21'
_space_group_name_Hall            'P 2ac 2ab'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z'
 
_cell_length_a                    9.24430(10)
_cell_length_b                    10.64010(10)
_cell_length_c                    37.9400(3)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      3731.79(6)
_cell_formula_units_Z             4
_cell_measurement_temperature     130(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Bi1 Bi 0.22396(4) 0.37329(3) 0.32977(2) 0.02121(7) Uani 1 1 d . . . . .
Bi2 Bi 0.29156(4) 0.58846(3) 0.42161(2) 0.02231(7) Uani 1 1 d . . . . .
I4 I 0.03688(7) 0.59923(6) 0.36446(2) 0.02386(11) Uani 1 1 d . . . . .
I5 I 0.49814(7) 0.55633(6) 0.35133(2) 0.02350(11) Uani 1 1 d . . . . .
I6 I 0.23414(7) 0.28706(5) 0.41201(2) 0.02429(12) Uani 1 1 d . . . . .
I9 I 0.55121(7) 0.54330(6) 0.46682(2) 0.02642(12) Uani 1 1 d . . . . .
I7 I 0.08743(7) 0.60064(6) 0.48029(2) 0.02892(13) Uani 1 1 d . . . . .
I1 I -0.04698(7) 0.24448(6) 0.31249(2) 0.02713(12) Uani 1 1 d . . . . .
I3 I 0.43657(7) 0.16882(6) 0.31511(2) 0.02811(13) Uani 1 1 d . . . . .
I2 I 0.24598(7) 0.48102(7) 0.25871(2) 0.02961(14) Uani 1 1 d . . . . .
I8 I 0.33711(8) 0.86255(6) 0.41686(3) 0.03988(18) Uani 1 1 d . . . . .
N1A N -0.0847(11) 0.9005(10) 0.4469(3) 0.036(2) Uani 1 1 d . . . . .
H1A H -0.050894 0.899867 0.468558 0.043 Uiso 1 1 calc R U . . .
C4B C 0.2257(11) 0.9690(10) 0.2528(3) 0.0272(18) Uani 1 1 d . . . . .
C6A C -0.0312(11) 0.9827(10) 0.4236(3) 0.0289(19) Uani 1 1 d . . . . .
H6A H 0.043898 1.038563 0.430421 0.035 Uiso 1 1 calc R U . . .
C3C C 0.8266(11) 0.3360(10) 0.4265(3) 0.0276(19) Uani 1 1 d . . . . .
H3C H 0.901487 0.395654 0.430288 0.033 Uiso 1 1 calc R U . . .
C2C C 0.7598(12) 0.3322(10) 0.3950(3) 0.032(2) Uani 1 1 d . . . . .
H2C H 0.789193 0.387166 0.376662 0.039 Uiso 1 1 calc R U . . .
N1B N 0.3159(13) 0.7958(9) 0.3012(3) 0.045(3) Uani 1 1 d . . . . .
H1B H 0.346857 0.740866 0.316815 0.054 Uiso 1 1 calc R U . . .
N1C N 0.6512(12) 0.2502(10) 0.3897(3) 0.043(2) Uani 1 1 d . . . . .
H1C H 0.607000 0.249724 0.369127 0.052 Uiso 1 1 calc R U . . .
C4A C -0.1920(11) 0.9012(11) 0.3799(2) 0.030(2) Uani 1 1 d . . . . .
C3B C 0.3506(12) 0.9014(11) 0.2476(3) 0.035(2) Uani 1 1 d . . . . .
H3B H 0.406830 0.914614 0.227015 0.042 Uiso 1 1 calc R U . . .
C2A C -0.1903(12) 0.8182(10) 0.4377(3) 0.033(2) Uani 1 1 d . . . . .
H2A H -0.225940 0.761025 0.454844 0.040 Uiso 1 1 calc R U . . .
C3A C -0.2452(11) 0.8153(10) 0.4054(3) 0.0291(19) Uani 1 1 d . . . . .
H3A H -0.318809 0.756698 0.399425 0.035 Uiso 1 1 calc R U . . .
C4C C 0.7891(14) 0.2552(11) 0.4536(3) 0.035(2) Uani 1 1 d . . . . .
C7A C -0.2538(18) 0.9008(14) 0.3434(3) 0.051(4) Uani 1 1 d . . . . .
H7A1 H -0.359629 0.901664 0.344768 0.076 Uiso 1 1 calc R U . . .
H7A2 H -0.221837 0.824998 0.330994 0.076 Uiso 1 1 calc R U . . .
H7A3 H -0.220242 0.975393 0.330689 0.076 Uiso 1 1 calc R U . . .
C2B C 0.3934(14) 0.8165(12) 0.2718(4) 0.043(3) Uani 1 1 d . . . . .
H2B H 0.479961 0.770309 0.267979 0.052 Uiso 1 1 calc R U . . .
C6B C 0.1894(14) 0.8591(11) 0.3071(3) 0.039(2) Uani 1 1 d . . . . .
H6B H 0.134456 0.842443 0.327714 0.047 Uiso 1 1 calc R U . . .
C6C C 0.6085(14) 0.1696(11) 0.4144(4) 0.045(3) Uani 1 1 d . . . . .
H6C H 0.531561 0.112691 0.409877 0.054 Uiso 1 1 calc R U . . .
C5A C -0.0838(12) 0.9862(10) 0.3905(3) 0.030(2) Uani 1 1 d . . . . .
H5A H -0.047655 1.046271 0.374206 0.036 Uiso 1 1 calc R U . . .
C5B C 0.1419(12) 0.9466(10) 0.2832(3) 0.033(2) Uani 1 1 d . . . . .
H5B H 0.054391 0.991269 0.287118 0.040 Uiso 1 1 calc R U . . .
C7B C 0.1787(13) 1.0727(11) 0.2279(3) 0.035(2) Uani 1 1 d . . . . .
H7B1 H 0.228906 1.150854 0.234003 0.053 Uiso 1 1 calc R U . . .
H7B2 H 0.073977 1.085338 0.229928 0.053 Uiso 1 1 calc R U . . .
H7B3 H 0.202681 1.049048 0.203618 0.053 Uiso 1 1 calc R U . . .
C5C C 0.6767(15) 0.1693(12) 0.4468(4) 0.047(3) Uani 1 1 d . . . . .
H5C H 0.647888 0.111145 0.464458 0.056 Uiso 1 1 calc R U . . .
C7C C 0.863(2) 0.2612(18) 0.4882(3) 0.067(5) Uani 1 1 d . . . . .
H7C1 H 0.966336 0.274857 0.484568 0.101 Uiso 1 1 calc R U . . .
H7C2 H 0.847597 0.182060 0.500844 0.101 Uiso 1 1 calc R U . . .
H7C3 H 0.822390 0.330808 0.501971 0.101 Uiso 1 1 calc R U . . .
 
 