#------------------------------------------------------------------------------
#$Date: 2023-05-05 03:27:53 +0300 (Fri, 05 May 2023) $
#$Revision: 283100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/12/7131217.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7131217
loop_
_publ_author_name
'Liu, Chen'
'Dai, Yuyang'
'Han, Qiqi'
'Liu, Chunmeng'
'Su, Yuanting'
_publ_section_title
;
 Crystalline heaviest pnictogen-dipyrromethenes: isolation,
 characterization, and reactivity.
;
_journal_issue                   15
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2161
_journal_page_last               2164
_journal_paper_doi               10.1039/d2cc05736k
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C48 H61 Bi Cl2 N2, 2(C7 H8)'
_chemical_formula_sum            'C62 H77 Bi Cl2 N2'
_chemical_formula_weight         1130.13
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-01-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-10-22 deposited with the CCDC.	2023-01-26 downloaded from the CCDC.
;
_cell_angle_alpha                89.7190(10)
_cell_angle_beta                 77.7200(10)
_cell_angle_gamma                65.4490(10)
_cell_formula_units_Z            2
_cell_length_a                   11.8029(6)
_cell_length_b                   13.8511(7)
_cell_length_c                   20.2711(11)
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      54.04
_cell_measurement_theta_min      2.63
_cell_volume                     2932.4(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      120.0
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26039
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.939
_diffrn_reflns_theta_min         1.949
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.840
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.781
_refine_diff_density_min         -1.025
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         10388
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0261
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0159P)²+4.1605P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0696
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10283
_reflns_number_total             10388
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc05736k2.cif
_cod_data_source_block           DPMBiCl2
_cod_depositor_comments
'Adding full bibliography for 7131216--7131219.cif.'
_cod_database_code               7131217
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C46A-C37 \\sim C46-C37
 with sigma of 0.02
 C46-C47A \\sim C47A-C46A
 with sigma of 0.02
3. Others
 Sof(H48A)=Sof(H48B)=Sof(H48C)=Sof(C46)=Sof(H46)=Sof(C47)=Sof(H47D)=Sof(H47E)=
 Sof(H47F)=1-FVAR(1)
 Sof(H48D)=Sof(H48E)=Sof(H48F)=Sof(C46A)=Sof(H46A)=Sof(C47A)=Sof(H47A)=
 Sof(H47B)=Sof(H47C)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C25(H25), C40(H40), C26(H26), C41(H41), C27(H27), C46A(H46A), C46(H46)
4.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C21(H21), C12(H12), C23(H23), C2(H2), C3(H3), C61(H61),
 C38(H38), C14(H14), C52(H52), C59(H59), C51(H51), C54(H54), C56(H56), C36(H36),
  C49(H49), C50(H50), C58(H58), C57(H57)
4.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C16(H16A,H16B,H16C), C48(H48D,H48E,H48F), C48(H48A,H48B,
 H48C), C28(H28A,H28B,H28C), C45(H45A,H45B,H45C), C43(H43A,H43B,H43C), C32(H32A,
 H32B,H32C), C42(H42A,H42B,H42C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C33(H33A,H33B,H33C), C44(H44A,H44B,H44C), C31(H31A,H31B,H31C), C29(H29A,H29B,
 H29C), C55(H55A,H55B,H55C), C62(H62A,H62B,H62C), C47A(H47A,H47B,H47C),
 C47(H47D,H47E,H47F)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.49391(2) 0.67683(2) 0.72545(2) 0.01812(5) Uani 1 1 d . . . . .
Cl1 Cl 0.52454(7) 0.48739(6) 0.68078(4) 0.03204(17) Uani 1 1 d . . . . .
Cl2 Cl 0.50946(7) 0.83114(6) 0.79168(4) 0.03127(16) Uani 1 1 d . . . . .
N2 N 0.4819(2) 0.60829(17) 0.82476(10) 0.0152(4) Uani 1 1 d . . . . .
N1 N 0.70455(19) 0.59678(17) 0.71388(11) 0.0150(4) Uani 1 1 d . . . . .
C19 C 0.7637(3) 0.6574(2) 0.59955(13) 0.0182(5) Uani 1 1 d . . . . .
C6 C 0.5839(3) 0.5367(2) 0.84948(13) 0.0159(5) Uani 1 1 d . . . . .
C5 C 0.7134(2) 0.5074(2) 0.82132(13) 0.0159(5) Uani 1 1 d . . . . .
C1 C 0.7927(2) 0.6028(2) 0.66125(13) 0.0163(5) Uani 1 1 d . . . . .
C7 C 0.5310(3) 0.5028(2) 0.90943(13) 0.0186(5) Uani 1 1 d . . . . .
H7 H 0.577671 0.454070 0.937461 0.022 Uiso 1 1 calc R . . . .
C9 C 0.3716(2) 0.6190(2) 0.86680(13) 0.0168(5) Uani 1 1 d . . . . .
C8 C 0.3999(3) 0.5530(2) 0.91986(13) 0.0199(5) Uani 1 1 d . . . . .
H8 H 0.339511 0.544860 0.956062 0.024 Uiso 1 1 calc R . . . .
C25 C 0.7837(3) 0.8173(2) 0.64981(15) 0.0237(6) Uani 1 1 d . . . . .
H25 H 0.769541 0.783100 0.692462 0.028 Uiso 1 1 calc R . . . .
C24 C 0.7628(3) 0.7590(2) 0.59327(14) 0.0197(5) Uani 1 1 d . . . . .
C34 C 0.2429(3) 0.6924(2) 0.85806(14) 0.0208(6) Uani 1 1 d . . . . .
C10 C 0.8073(2) 0.4373(2) 0.86019(13) 0.0163(5) Uani 1 1 d . . . . .
C20 C 0.7543(3) 0.6016(2) 0.54457(13) 0.0195(5) Uani 1 1 d . . . . .
C21 C 0.7395(3) 0.6513(2) 0.48493(14) 0.0235(6) Uani 1 1 d . . . . .
H21 H 0.730913 0.615169 0.447925 0.028 Uiso 1 1 calc R . . . .
C39 C 0.1748(3) 0.6542(2) 0.82479(15) 0.0247(6) Uani 1 1 d . . . . .
C15 C 0.8789(3) 0.3290(2) 0.83846(13) 0.0191(5) Uani 1 1 d . . . . .
C40 C 0.2292(3) 0.5377(2) 0.79749(15) 0.0268(6) Uani 1 1 d . . . . .
H40 H 0.323343 0.505094 0.794950 0.032 Uiso 1 1 calc R . . . .
C22 C 0.7371(3) 0.7521(2) 0.47788(14) 0.0239(6) Uani 1 1 d . . . . .
C12 C 0.9202(3) 0.4182(2) 0.94830(14) 0.0212(6) Uani 1 1 d . . . . .
H12 H 0.932812 0.448208 0.986643 0.025 Uiso 1 1 calc R . . . .
C4 C 0.7686(3) 0.5366(2) 0.76101(13) 0.0162(5) Uani 1 1 d . . . . .
C13 C 0.9952(3) 0.3118(2) 0.92665(15) 0.0238(6) Uani 1 1 d . . . . .
C23 C 0.7487(3) 0.8045(2) 0.53239(14) 0.0233(6) Uani 1 1 d . . . . .
H23 H 0.746931 0.873438 0.528111 0.028 Uiso 1 1 calc R . . . .
C2 C 0.9154(3) 0.5470(2) 0.67368(14) 0.0224(6) Uani 1 1 d . . . . .
H2 H 0.994087 0.539060 0.644725 0.027 Uiso 1 1 calc R . . . .
C26 C 0.7708(3) 0.4866(2) 0.54768(14) 0.0237(6) Uani 1 1 d . . . . .
H26 H 0.744248 0.475735 0.596328 0.028 Uiso 1 1 calc R . . . .
C41 C 0.2536(3) 0.8351(2) 0.93264(17) 0.0307(7) Uani 1 1 d . . . . .
H41 H 0.347873 0.791507 0.916064 0.037 Uiso 1 1 calc R . . . .
C3 C 0.9009(3) 0.5062(2) 0.73527(14) 0.0207(6) Uani 1 1 d . . . . .
H3 H 0.967652 0.465038 0.756629 0.025 Uiso 1 1 calc R . . . .
C11 C 0.8266(3) 0.4832(2) 0.91578(13) 0.0192(5) Uani 1 1 d . . . . .
C35 C 0.1859(3) 0.7976(2) 0.88921(16) 0.0268(6) Uani 1 1 d . . . . .
C30 C 0.8214(4) 0.7374(3) 0.35173(17) 0.0468(9) Uani 1 1 d . . . . .
H30A H 0.906038 0.724671 0.358621 0.070 Uiso 1 1 calc GR . . . .
H30B H 0.807966 0.774457 0.310831 0.070 Uiso 1 1 calc GR . . . .
H30C H 0.816480 0.669060 0.346443 0.070 Uiso 1 1 calc GR . . . .
C61 C 0.5034(3) 0.2572(3) 0.8838(2) 0.0436(9) Uani 1 1 d . . . . .
H61 H 0.520573 0.295933 0.915862 0.052 Uiso 1 1 calc R . . . .
C16 C 0.7520(3) 0.5998(2) 0.93972(16) 0.0298(7) Uani 1 1 d . . . . .
H16A H 0.765300 0.642368 0.902630 0.045 Uiso 1 1 calc GR . . . .
H16B H 0.781368 0.616574 0.978025 0.045 Uiso 1 1 calc GR . . . .
H16C H 0.660684 0.616370 0.954111 0.045 Uiso 1 1 calc GR . . . .
C27 C 0.7191(3) 0.8054(3) 0.41251(15) 0.0318(7) Uani 1 1 d . . . . .
H27 H 0.727801 0.873713 0.417171 0.038 Uiso 1 1 calc R . . . .
C48 C -0.1550(3) 1.0034(3) 0.8164(2) 0.0372(8) Uani 1 1 d . . . . .
H48D H -0.133608 1.032548 0.853511 0.056 Uiso 0.454(12) 1 calc GR . P A 1
H48E H -0.244019 1.047850 0.814840 0.056 Uiso 0.454(12) 1 calc GR . P A 1
H48F H -0.098047 1.002802 0.773319 0.056 Uiso 0.454(12) 1 calc GR . P A 1
H48A H -0.115598 1.046178 0.832027 0.056 Uiso 0.546(12) 1 calc GR . P A -1
H48B H -0.244447 1.049374 0.816512 0.056 Uiso 0.546(12) 1 calc GR . P A -1
H48C H -0.108364 0.970622 0.770305 0.056 Uiso 0.546(12) 1 calc GR . P A -1
C38 C 0.0501(3) 0.7243(3) 0.8218(2) 0.0400(9) Uani 1 1 d . . . . .
H38 H 0.003438 0.699775 0.798845 0.048 Uiso 1 1 calc R . . . .
C14 C 0.9730(3) 0.2678(2) 0.87210(15) 0.0234(6) Uani 1 1 d . . . . .
H14 H 1.022916 0.194371 0.857274 0.028 Uiso 1 1 calc R . . . .
C52 C 0.3692(3) 0.8995(3) 0.63925(18) 0.0344(7) Uani 1 1 d . . . . .
H52 H 0.407094 0.947437 0.642088 0.041 Uiso 1 1 calc R . . . .
C28 C 0.9125(3) 0.4097(2) 0.52166(18) 0.0360(8) Uani 1 1 d . . . . .
H28A H 0.940942 0.418478 0.473875 0.054 Uiso 1 1 calc GR . . . .
H28B H 0.922888 0.336174 0.526129 0.054 Uiso 1 1 calc GR . . . .
H28C H 0.963929 0.425392 0.548379 0.054 Uiso 1 1 calc GR . . . .
C45 C 0.2274(4) 0.9525(3) 0.92843(19) 0.0399(8) Uani 1 1 d . . . . .
H45A H 0.242771 0.966883 0.880745 0.060 Uiso 1 1 calc GR . . . .
H45B H 0.284376 0.968448 0.950752 0.060 Uiso 1 1 calc GR . . . .
H45C H 0.138092 0.997451 0.951093 0.060 Uiso 1 1 calc GR . . . .
C43 C 0.1693(3) 0.4785(3) 0.84687(17) 0.0341(7) Uani 1 1 d . . . . .
H43A H 0.190505 0.481389 0.890787 0.051 Uiso 1 1 calc GR . . . .
H43B H 0.202896 0.403991 0.828665 0.051 Uiso 1 1 calc GR . . . .
H43C H 0.076064 0.512343 0.852757 0.051 Uiso 1 1 calc GR . . . .
C32 C 0.9223(3) 0.8042(3) 0.63355(17) 0.0329(7) Uani 1 1 d . . . . .
H32A H 0.980431 0.728383 0.630617 0.049 Uiso 1 1 calc GR . . . .
H32B H 0.934768 0.843236 0.669481 0.049 Uiso 1 1 calc GR . . . .
H32C H 0.940578 0.832435 0.590134 0.049 Uiso 1 1 calc GR . . . .
C59 C 0.4487(3) 0.1191(3) 0.8558(2) 0.0484(10) Uani 1 1 d . . . . .
H59 H 0.428409 0.060697 0.867467 0.058 Uiso 1 1 calc R . . . .
C51 C 0.4255(3) 0.8169(3) 0.58842(17) 0.0392(8) Uani 1 1 d . . . . .
H51 H 0.502067 0.807914 0.556862 0.047 Uiso 1 1 calc R . . . .
C54 C 0.2053(3) 0.8416(3) 0.68119(18) 0.0330(7) Uani 1 1 d . . . . .
H54 H 0.130328 0.848589 0.713393 0.040 Uiso 1 1 calc R . . . .
C56 C 0.5090(4) 0.2860(3) 0.8199(2) 0.0456(9) Uani 1 1 d . . . . .
H56 H 0.530272 0.343823 0.807914 0.055 Uiso 1 1 calc R . . . .
C42 C 0.2101(4) 0.5235(4) 0.72651(18) 0.0443(9) Uani 1 1 d . . . . .
H42A H 0.118370 0.551179 0.728181 0.066 Uiso 1 1 calc GR . . . .
H42B H 0.252105 0.447605 0.710231 0.066 Uiso 1 1 calc GR . . . .
H42C H 0.247660 0.562621 0.695611 0.066 Uiso 1 1 calc GR . . . .
C17 C 1.0994(3) 0.2447(3) 0.96178(18) 0.0362(8) Uani 1 1 d . . . . .
H17A H 1.153409 0.281375 0.965448 0.054 Uiso 1 1 calc GR . . . .
H17B H 1.151848 0.175441 0.935372 0.054 Uiso 1 1 calc GR . . . .
H17C H 1.060195 0.233858 1.007239 0.054 Uiso 1 1 calc GR . . . .
C36 C 0.0621(3) 0.8631(3) 0.8847(2) 0.0436(9) Uani 1 1 d . . . . .
H36 H 0.023487 0.934353 0.905087 0.052 Uiso 1 1 calc R . . . .
C60 C 0.4732(3) 0.1725(3) 0.9047(2) 0.0435(9) Uani 1 1 d . . . . .
C18 C 0.8561(3) 0.2772(2) 0.78016(15) 0.0276(6) Uani 1 1 d . . . . .
H18A H 0.764456 0.295910 0.787117 0.041 Uiso 1 1 calc GR . . . .
H18B H 0.903514 0.199622 0.778003 0.041 Uiso 1 1 calc GR . . . .
H18C H 0.885671 0.302567 0.737589 0.041 Uiso 1 1 calc GR . . . .
C33 C 0.6914(3) 0.9354(2) 0.66272(16) 0.0305(7) Uani 1 1 d . . . . .
H33A H 0.708982 0.972156 0.623076 0.046 Uiso 1 1 calc GR . . . .
H33B H 0.702966 0.966895 0.702563 0.046 Uiso 1 1 calc GR . . . .
H33C H 0.603151 0.942984 0.670803 0.046 Uiso 1 1 calc GR . . . .
C49 C 0.2617(3) 0.7593(3) 0.62926(19) 0.0373(8) Uani 1 1 d . . . . .
H49 H 0.223893 0.711483 0.625820 0.045 Uiso 1 1 calc R . . . .
C37 C -0.0073(3) 0.8286(3) 0.8515(3) 0.0515(11) Uani 1 1 d D . . . .
C44 C 0.2153(4) 0.8145(3) 1.00660(18) 0.0417(9) Uani 1 1 d . . . . .
H44A H 0.124139 0.859564 1.024926 0.063 Uiso 1 1 calc GR . . . .
H44B H 0.265966 0.831369 1.033329 0.063 Uiso 1 1 calc GR . . . .
H44C H 0.231469 0.739329 1.008837 0.063 Uiso 1 1 calc GR . . . .
C31 C 0.5853(4) 0.8331(4) 0.4021(2) 0.0578(11) Uani 1 1 d . . . . .
H31A H 0.573030 0.767671 0.398705 0.087 Uiso 1 1 calc GR . . . .
H31B H 0.575640 0.868113 0.360180 0.087 Uiso 1 1 calc GR . . . .
H31C H 0.521316 0.881215 0.440565 0.087 Uiso 1 1 calc GR . . . .
C29 C 0.6904(4) 0.4591(3) 0.50874(17) 0.0369(8) Uani 1 1 d . . . . .
H29A H 0.600743 0.510948 0.523424 0.055 Uiso 1 1 calc GR . . . .
H29B H 0.697199 0.387481 0.517493 0.055 Uiso 1 1 calc GR . . . .
H29C H 0.721144 0.461104 0.460105 0.055 Uiso 1 1 calc GR . . . .
C53 C 0.2576(3) 0.9139(2) 0.68647(17) 0.0314(7) Uani 1 1 d . . . . .
C50 C 0.3704(3) 0.7467(3) 0.58331(17) 0.0395(8) Uani 1 1 d . . . . .
H50 H 0.408448 0.690234 0.547982 0.047 Uiso 1 1 calc R . . . .
C58 C 0.4531(4) 0.1481(4) 0.7915(2) 0.0586(12) Uani 1 1 d . . . . .
H58 H 0.434630 0.110366 0.759408 0.070 Uiso 1 1 calc R . . . .
C57 C 0.4841(4) 0.2318(3) 0.7719(2) 0.0561(11) Uani 1 1 d . . . . .
H57 H 0.488071 0.251376 0.726776 0.067 Uiso 1 1 calc R . . . .
C55 C 0.1951(4) 1.0047(3) 0.7410(2) 0.0512(10) Uani 1 1 d . . . . .
H55A H 0.261115 1.016847 0.757153 0.077 Uiso 1 1 calc GR . . . .
H55B H 0.141652 0.987357 0.778778 0.077 Uiso 1 1 calc GR . . . .
H55C H 0.141712 1.069185 0.722776 0.077 Uiso 1 1 calc GR . . . .
C46A C -0.1383(6) 0.8898(6) 0.8282(6) 0.023(2) Uani 0.454(12) 1 d D . P A 1
H46A H -0.141790 0.851641 0.787428 0.028 Uiso 0.454(12) 1 calc R . P A 1
C62 C 0.4708(5) 0.1402(3) 0.9739(3) 0.0634(12) Uani 1 1 d . . . . .
H62A H 0.537924 0.068027 0.972494 0.095 Uiso 1 1 calc GR . . . .
H62B H 0.387112 0.141225 0.994035 0.095 Uiso 1 1 calc GR . . . .
H62C H 0.485897 0.189838 1.001309 0.095 Uiso 1 1 calc GR . . . .
C47A C -0.2365(7) 0.8930(7) 0.8900(5) 0.034(3) Uani 0.454(12) 1 d D . P A 1
H47A H -0.224858 0.925478 0.929367 0.051 Uiso 0.454(12) 1 calc GR . P A 1
H47B H -0.226292 0.820345 0.897931 0.051 Uiso 0.454(12) 1 calc GR . P A 1
H47C H -0.322476 0.935441 0.882921 0.051 Uiso 0.454(12) 1 calc GR . P A 1
C46 C -0.1495(5) 0.9131(5) 0.8655(5) 0.0244(17) Uani 0.546(12) 1 d D . P A -1
H46 H -0.181335 0.943388 0.914029 0.029 Uiso 0.546(12) 1 calc R . P A -1
C47 C -0.2310(5) 0.8616(5) 0.8467(4) 0.0292(19) Uani 0.546(12) 1 d . . P A -1
H47D H -0.319567 0.915358 0.852957 0.044 Uiso 0.546(12) 1 calc GR . P A -1
H47E H -0.228659 0.804506 0.875891 0.044 Uiso 0.546(12) 1 calc GR . P A -1
H47F H -0.197447 0.831844 0.799223 0.044 Uiso 0.546(12) 1 calc GR . P A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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 -4.1724 7.4878 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3294 0.5404 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Bi1 Cl1 162.99(3) . . ?
N2 Bi1 Cl1 82.25(6) . . ?
N2 Bi1 Cl2 85.06(6) . . ?
N1 Bi1 Cl1 83.57(6) . . ?
N1 Bi1 Cl2 84.22(6) . . ?
N1 Bi1 N2 85.66(8) . . ?
C6 N2 Bi1 126.65(17) . . ?
C9 N2 Bi1 124.13(17) . . ?
C9 N2 C6 108.7(2) . . ?
C1 N1 Bi1 125.46(17) . . ?
C1 N1 C4 108.2(2) . . ?
C4 N1 Bi1 126.21(17) . . ?
C24 C19 C1 119.3(2) . . ?
C20 C19 C1 119.6(2) . . ?
C20 C19 C24 120.5(2) . . ?
N2 C6 C7 107.2(2) . . ?
C5 C6 N2 126.0(2) . . ?
C5 C6 C7 126.8(2) . . ?
C6 C5 C10 117.2(2) . . ?
C6 C5 C4 128.0(2) . . ?
C4 C5 C10 114.8(2) . . ?
N1 C1 C19 125.0(2) . . ?
N1 C1 C2 109.1(2) . . ?
C2 C1 C19 125.9(2) . . ?
C8 C7 C6 107.8(2) . . ?
N2 C9 C8 109.1(2) . . ?
N2 C9 C34 123.8(2) . . ?
C8 C9 C34 127.1(2) . . ?
C7 C8 C9 107.3(2) . . ?
C24 C25 C32 109.8(2) . . ?
C24 C25 C33 113.1(2) . . ?
C33 C25 C32 110.2(3) . . ?
C19 C24 C25 121.7(2) . . ?
C23 C24 C19 118.8(3) . . ?
C23 C24 C25 119.5(2) . . ?
C39 C34 C9 120.0(3) . . ?
C39 C34 C35 120.8(3) . . ?
C35 C34 C9 118.9(3) . . ?
C15 C10 C5 119.9(2) . . ?
C15 C10 C11 120.8(2) . . ?
C11 C10 C5 119.1(2) . . ?
C19 C20 C26 121.1(2) . . ?
C21 C20 C19 118.2(3) . . ?
C21 C20 C26 120.5(2) . . ?
C22 C21 C20 122.2(3) . . ?
C34 C39 C40 121.5(3) . . ?
C38 C39 C34 118.2(3) . . ?
C38 C39 C40 120.1(3) . . ?
C10 C15 C18 121.6(2) . . ?
C14 C15 C10 118.6(3) . . ?
C14 C15 C18 119.8(2) . . ?
C39 C40 C43 109.6(3) . . ?
C39 C40 C42 113.0(3) . . ?
C42 C40 C43 110.3(3) . . ?
C21 C22 C27 121.2(3) . . ?
C23 C22 C21 118.4(3) . . ?
C23 C22 C27 120.3(3) . . ?
C13 C12 C11 122.2(3) . . ?
N1 C4 C5 126.7(2) . . ?
N1 C4 C3 107.5(2) . . ?
C5 C4 C3 125.8(2) . . ?
C12 C13 C14 118.4(3) . . ?
C12 C13 C17 120.7(3) . . ?
C14 C13 C17 120.9(3) . . ?
C22 C23 C24 121.8(3) . . ?
C3 C2 C1 107.7(2) . . ?
C20 C26 C28 110.0(2) . . ?
C29 C26 C20 113.7(2) . . ?
C29 C26 C28 109.6(3) . . ?
C35 C41 C45 113.4(3) . . ?
C35 C41 C44 109.8(3) . . ?
C45 C41 C44 109.9(3) . . ?
C2 C3 C4 107.5(2) . . ?
C10 C11 C16 121.9(2) . . ?
C12 C11 C10 118.2(2) . . ?
C12 C11 C16 119.8(2) . . ?
C34 C35 C41 120.8(3) . . ?
C36 C35 C34 118.3(3) . . ?
C36 C35 C41 120.6(3) . . ?
C56 C61 C60 122.7(4) . . ?
C30 C27 C22 111.6(3) . . ?
C30 C27 C31 111.3(3) . . ?
C31 C27 C22 111.0(3) . . ?
C46A C48 C46 29.2(3) . . ?
C37 C38 C39 121.9(3) . . ?
C13 C14 C15 121.6(3) . . ?
C51 C52 C53 121.1(3) . . ?
C58 C59 C60 121.6(4) . . ?
C52 C51 C50 120.1(3) . . ?
C49 C54 C53 120.7(3) . . ?
C61 C56 C57 120.3(4) . . ?
C37 C36 C35 122.4(3) . . ?
C61 C60 C62 122.1(4) . . ?
C59 C60 C61 116.1(4) . . ?
C59 C60 C62 121.8(4) . . ?
C50 C49 C54 120.7(3) . . ?
C38 C37 C46A 108.1(5) . . ?
C38 C37 C46 130.6(4) . . ?
C36 C37 C38 118.3(3) . . ?
C36 C37 C46A 132.8(4) . . ?
C36 C37 C46 110.2(4) . . ?
C46 C37 C46A 28.8(3) . . ?
C52 C53 C54 117.9(3) . . ?
C52 C53 C55 121.1(3) . . ?
C54 C53 C55 120.9(3) . . ?
C49 C50 C51 119.6(3) . . ?
C59 C58 C57 121.2(4) . . ?
C56 C57 C58 118.1(4) . . ?
C48 C46A C37 108.2(5) . . ?
C47A C46A C48 109.0(7) . . ?
C47A C46A C37 102.3(7) . . ?
C46 C46A C48 79.4(8) . . ?
C46 C46A C37 73.0(7) . . ?
C46 C46A C47A 51.4(9) . . ?
C46 C46A C47 90.6(11) . . ?
C47 C46A C48 124.9(6) . . ?
C47 C46A C37 120.2(6) . . ?
C47 C46A C47A 39.2(5) . . ?
C46 C47A C46A 31.3(4) . . ?
C47 C47A C46A 58.5(7) . . ?
C47 C47A C46 89.8(10) . . ?
C37 C46 C48 107.3(4) . . ?
C46A C46 C48 71.4(7) . . ?
C46A C46 C37 78.2(7) . . ?
C46A C46 C47A 97.3(12) . . ?
C46A C46 C47 58.2(8) . . ?
C47A C46 C48 125.4(6) . . ?
C47A C46 C37 122.7(6) . . ?
C47A C46 C47 39.1(6) . . ?
C47 C46 C48 107.4(6) . . ?
C47 C46 C37 109.1(5) . . ?
C46A C47 C46 31.2(4) . . ?
C47A C47 C46A 82.3(9) . . ?
C47A C47 C46 51.1(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 Cl1 2.6327(7) . ?
Bi1 Cl2 2.6199(7) . ?
Bi1 N2 2.224(2) . ?
Bi1 N1 2.220(2) . ?
N2 C6 1.394(3) . ?
N2 C9 1.346(3) . ?
N1 C1 1.351(3) . ?
N1 C4 1.398(3) . ?
C19 C1 1.487(4) . ?
C19 C24 1.408(4) . ?
C19 C20 1.408(4) . ?
C6 C5 1.394(4) . ?
C6 C7 1.415(4) . ?
C5 C10 1.503(3) . ?
C5 C4 1.399(4) . ?
C1 C2 1.408(4) . ?
C7 C8 1.375(4) . ?
C9 C8 1.411(4) . ?
C9 C34 1.484(4) . ?
C25 C24 1.524(4) . ?
C25 C32 1.530(4) . ?
C25 C33 1.528(4) . ?
C24 C23 1.394(4) . ?
C34 C39 1.403(4) . ?
C34 C35 1.410(4) . ?
C10 C15 1.398(4) . ?
C10 C11 1.401(4) . ?
C20 C21 1.396(4) . ?
C20 C26 1.525(4) . ?
C21 C22 1.391(4) . ?
C39 C40 1.524(4) . ?
C39 C38 1.400(4) . ?
C15 C14 1.396(4) . ?
C15 C18 1.512(4) . ?
C40 C43 1.532(4) . ?
C40 C42 1.529(4) . ?
C22 C23 1.386(4) . ?
C22 C27 1.525(4) . ?
C12 C13 1.381(4) . ?
C12 C11 1.393(4) . ?
C4 C3 1.413(4) . ?
C13 C14 1.388(4) . ?
C13 C17 1.516(4) . ?
C2 C3 1.375(4) . ?
C26 C28 1.536(4) . ?
C26 C29 1.514(4) . ?
C41 C35 1.527(5) . ?
C41 C45 1.530(4) . ?
C41 C44 1.532(5) . ?
C11 C16 1.505(4) . ?
C35 C36 1.386(5) . ?
C30 C27 1.516(5) . ?
C61 C56 1.349(6) . ?
C61 C60 1.400(5) . ?
C27 C31 1.525(5) . ?
C48 C46A 1.527(7) . ?
C48 C46 1.584(7) . ?
C38 C37 1.390(6) . ?
C52 C51 1.379(5) . ?
C52 C53 1.392(5) . ?
C59 C60 1.386(6) . ?
C59 C58 1.358(7) . ?
C51 C50 1.391(5) . ?
C54 C49 1.391(5) . ?
C54 C53 1.392(5) . ?
C56 C57 1.382(6) . ?
C36 C37 1.383(6) . ?
C60 C62 1.468(6) . ?
C49 C50 1.361(5) . ?
C37 C46A 1.598(7) . ?
C37 C46 1.561(6) . ?
C53 C55 1.498(5) . ?
C58 C57 1.386(6) . ?
C46A C47A 1.501(14) . ?
C46A C46 0.787(8) . ?
C46A C47 1.291(9) . ?
C47A C46 1.182(9) . ?
C47A C47 0.958(10) . ?
C46 C47 1.519(11) . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 347 25 ' '
