#------------------------------------------------------------------------------
#$Date: 2015-07-04 13:36:47 +0300 (Sat, 04 Jul 2015) $
#$Revision: 140008 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/74/7117428.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_7117428
loop_
_publ_author_name
'Alexander Hinz'
'Axel Schulz'
'Alexander Villinger'
_publ_section_title
;
 Accessing heavy allyl-analogous [(TerN)2E]- (E = Sb, Bi) ions and their
 reactivity towards ECl3
;
_journal_name_full               Chem.Commun.
_journal_page_first              11437
_journal_paper_doi               10.1039/C5cc04355G
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C52 H58 Bi Cl Mg N2 O, C6 H6'
_chemical_formula_sum            'C58 H64 Bi Cl Mg N2 O'
_chemical_formula_weight         1073.85
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-04-13 deposited with the CCDC.
2015-06-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.645(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7359(12)
_cell_length_b                   16.6363(10)
_cell_length_c                   23.257(2)
_cell_measurement_reflns_used    9980
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.92
_cell_measurement_theta_min      2.35
_cell_volume                     5091.9(7)
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_collection       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  SHELXL-2013
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Apex Kappa II-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            106709
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.499
_diffrn_reflns_theta_min         2.354
_exptl_absorpt_coefficient_mu    3.568
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_description       block
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.894
_refine_diff_density_min         -1.846
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     638
_refine_ls_number_reflns         18429
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0308P)²+4.7251P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0726
_refine_ls_wR_factor_ref         0.0818
_reflns_Friedel_coverage         0.000
_reflns_friedel_fraction_full    .
_reflns_friedel_fraction_max     .
_reflns_number_gt                13294
_reflns_number_total             18429
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc04355g2.cif
_cod_data_source_block           ah066b_2
_cod_database_code               7117428
_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.
;
_shelx_estimated_absorpt_t_min   0.494
_shelx_estimated_absorpt_t_max   0.674
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 1.03361(2) 0.04247(2) 0.19880(2) 0.03148(4) Uani 1 1 d . . . . .
Cl1 Cl 0.80429(6) 0.21641(4) 0.27595(4) 0.04098(16) Uani 1 1 d . . . . .
Mg1 Mg 0.85890(6) 0.09443(5) 0.25117(4) 0.02796(18) Uani 1 1 d . . . . .
N1 N 0.89994(15) 0.10849(12) 0.17279(10) 0.0271(4) Uani 1 1 d . . . . .
N2 N 0.98598(15) 0.02033(13) 0.27480(9) 0.0267(4) Uani 1 1 d . . . . .
C1A C 0.8819(6) 0.1662(5) 0.1250(4) 0.0337(5) Uani 0.507(6) 1 d DG . P A 1
C2A C 0.9615(4) 0.2142(5) 0.1193(3) 0.0337(8) Uani 0.507(6) 1 d DG . P A 1
C3A C 0.9421(3) 0.2785(4) 0.0795(2) 0.0349(7) Uani 0.507(6) 1 d DG . P A 1
H3A H 0.9964 0.3112 0.0755 0.042 Uiso 0.507(6) 1 calc R U P A 1
C4A C 0.8431(4) 0.2948(3) 0.0454(2) 0.0337(5) Uani 0.507(6) 1 d DG . P A 1
H4A H 0.8299 0.3388 0.0181 0.040 Uiso 0.507(6) 1 calc R U P A 1
C5A C 0.7636(3) 0.2469(3) 0.0511(3) 0.0337(8) Uani 0.507(6) 1 d DG . P A 1
H5A H 0.6960 0.2580 0.0278 0.040 Uiso 0.507(6) 1 calc R U P A 1
C6A C 0.7830(5) 0.1825(4) 0.0909(4) 0.0349(7) Uani 0.507(6) 1 d DG . P A 1
C16A C 0.6960(6) 0.1307(4) 0.0942(5) 0.0405(13) Uani 0.507(6) 1 d D . P A 1
C17A C 0.6842(5) 0.0522(5) 0.0723(5) 0.0460(18) Uani 0.507(6) 1 d D . P A 1
C18A C 0.5932(4) 0.0111(5) 0.0670(3) 0.0430(14) Uani 0.507(6) 1 d D . P A 1
H18A H 0.5857 -0.0423 0.0519 0.052 Uiso 0.507(6) 1 calc R U P A 1
C19A C 0.5139(4) 0.0469(5) 0.0833(3) 0.0405(13) Uani 0.507(6) 1 d D . P A 1
C20A C 0.5254(5) 0.1234(5) 0.1045(4) 0.0460(18) Uani 0.507(6) 1 d D . P A 1
H20A H 0.4708 0.1484 0.1152 0.055 Uiso 0.507(6) 1 calc R U P A 1
C21A C 0.6151(6) 0.1664(5) 0.1111(5) 0.0430(14) Uani 0.507(6) 1 d D . P A 1
C22A C 0.7667(9) 0.0102(9) 0.0522(8) 0.048(3) Uani 0.507(6) 1 d D . P A 1
H22A H 0.7356 -0.0230 0.0169 0.073 Uiso 0.507(6) 1 calc R U P A 1
H22B H 0.8067 -0.0240 0.0847 0.073 Uiso 0.507(6) 1 calc R U P A 1
H22C H 0.8111 0.0505 0.0420 0.073 Uiso 0.507(6) 1 calc R U P A 1
C23A C 0.4176(6) -0.0019(7) 0.0785(5) 0.075(2) Uani 0.507(6) 1 d D . P A 1
H23A H 0.3578 0.0322 0.0623 0.112 Uiso 0.507(6) 1 calc R U P A 1
H23B H 0.4182 -0.0213 0.1183 0.112 Uiso 0.507(6) 1 calc R U P A 1
H23C H 0.4150 -0.0478 0.0517 0.112 Uiso 0.507(6) 1 calc R U P A 1
C24A C 0.6197(11) 0.2529(5) 0.1314(8) 0.053(2) Uani 0.507(6) 1 d D . P A 1
H24A H 0.5769 0.2600 0.1583 0.079 Uiso 0.507(6) 1 calc R U P A 1
H24B H 0.5951 0.2880 0.0963 0.079 Uiso 0.507(6) 1 calc R U P A 1
H24C H 0.6901 0.2671 0.1527 0.079 Uiso 0.507(6) 1 calc R U P A 1
C1B C 0.8776(6) 0.1622(6) 0.1272(5) 0.0337(5) Uani 0.493(6) 1 d D . P A 2
C2B C 0.9481(6) 0.2119(6) 0.1083(4) 0.0337(8) Uani 0.493(6) 1 d D . P A 2
C3B C 0.9154(5) 0.2694(4) 0.0634(3) 0.0349(7) Uani 0.493(6) 1 d D . P A 2
H3B H 0.9636 0.3042 0.0540 0.042 Uiso 0.493(6) 1 calc R U P A 2
C4B C 0.8129(4) 0.2765(4) 0.0321(3) 0.0337(5) Uani 0.493(6) 1 d D . P A 2
H4B H 0.7903 0.3172 0.0027 0.040 Uiso 0.493(6) 1 calc R U P A 2
C5B C 0.7453(5) 0.2235(4) 0.0446(3) 0.0337(8) Uani 0.493(6) 1 d D . P A 2
H5B H 0.6764 0.2250 0.0209 0.040 Uiso 0.493(6) 1 calc R U P A 2
C6B C 0.7743(6) 0.1676(4) 0.0907(4) 0.0349(7) Uani 0.493(6) 1 d D . P A 2
C16B C 0.6931(6) 0.1123(5) 0.0961(6) 0.0427(14) Uani 0.493(6) 1 d D . P A 2
C17B C 0.6981(5) 0.0309(5) 0.0813(5) 0.0451(18) Uani 0.493(6) 1 d D . P A 2
C18B C 0.6184(5) -0.0203(5) 0.0834(3) 0.0442(15) Uani 0.493(6) 1 d D . P A 2
H18B H 0.6229 -0.0758 0.0750 0.053 Uiso 0.493(6) 1 calc R U P A 2
C19B C 0.5331(4) 0.0077(5) 0.0975(3) 0.0427(14) Uani 0.493(6) 1 d D . P A 2
C20B C 0.5299(5) 0.0865(5) 0.1124(4) 0.0451(18) Uani 0.493(6) 1 d D . P A 2
H20B H 0.4731 0.1054 0.1242 0.054 Uiso 0.493(6) 1 calc R U P A 2
C21B C 0.6071(6) 0.1405(5) 0.1111(5) 0.0442(15) Uani 0.493(6) 1 d D . P A 2
C22B C 0.7869(9) -0.0038(9) 0.0633(9) 0.048(3) Uani 0.493(6) 1 d D . P A 2
H22D H 0.7693 -0.0577 0.0466 0.073 Uiso 0.493(6) 1 calc R U P A 2
H22E H 0.8463 -0.0070 0.0986 0.073 Uiso 0.493(6) 1 calc R U P A 2
H22F H 0.8024 0.0309 0.0330 0.073 Uiso 0.493(6) 1 calc R U P A 2
C23B C 0.4469(7) -0.0509(7) 0.0968(5) 0.075(2) Uani 0.493(6) 1 d D . P A 2
H23D H 0.3987 -0.0252 0.1150 0.112 Uiso 0.493(6) 1 calc R U P A 2
H23E H 0.4750 -0.0992 0.1197 0.112 Uiso 0.493(6) 1 calc R U P A 2
H23F H 0.4118 -0.0659 0.0553 0.112 Uiso 0.493(6) 1 calc R U P A 2
C24B C 0.6020(12) 0.2261(6) 0.1321(9) 0.053(2) Uani 0.493(6) 1 d D . P A 2
H24D H 0.5486 0.2304 0.1522 0.079 Uiso 0.493(6) 1 calc R U P A 2
H24E H 0.5866 0.2624 0.0974 0.079 Uiso 0.493(6) 1 calc R U P A 2
H24F H 0.6675 0.2410 0.1602 0.079 Uiso 0.493(6) 1 calc R U P A 2
C7 C 1.0654(2) 0.19925(16) 0.14389(14) 0.0366(6) Uani 1 1 d . . . . .
C8 C 1.1106(2) 0.22554(17) 0.20271(15) 0.0402(7) Uani 1 1 d . . . . .
C9 C 1.2114(2) 0.20683(18) 0.23096(16) 0.0444(7) Uani 1 1 d . . . . .
H9 H 1.2411 0.2242 0.2711 0.053 Uiso 1 1 calc R U . . .
C10 C 1.2701(2) 0.16335(18) 0.20216(15) 0.0412(7) Uani 1 1 d . . . . .
C11 C 1.2250(2) 0.13977(18) 0.14370(15) 0.0406(7) Uani 1 1 d . . . . .
H11 H 1.2647 0.1111 0.1231 0.049 Uiso 1 1 calc R U . . .
C12 C 1.1242(2) 0.15630(18) 0.11370(14) 0.0389(6) Uani 1 1 d . . . . .
C13 C 1.0502(3) 0.2733(2) 0.23572(19) 0.0553(9) Uani 1 1 d . . . . .
H13A H 1.0290 0.3243 0.2149 0.083 Uiso 1 1 calc R U . . .
H13B H 1.0923 0.2839 0.2767 0.083 Uiso 1 1 calc R U . . .
H13C H 0.9900 0.2426 0.2370 0.083 Uiso 1 1 calc R U . . .
C14 C 1.3793(2) 0.1442(2) 0.23321(18) 0.0547(9) Uani 1 1 d . . . . .
H14A H 1.4233 0.1799 0.2182 0.082 Uiso 1 1 calc R U . . .
H14B H 1.3933 0.0882 0.2251 0.082 Uiso 1 1 calc R U . . .
H14C H 1.3926 0.1520 0.2765 0.082 Uiso 1 1 calc R U . . .
C15 C 1.0786(3) 0.1248(2) 0.05177(16) 0.0557(9) Uani 1 1 d . . . . .
H15A H 1.1307 0.0961 0.0385 0.084 Uiso 1 1 calc R U . . .
H15B H 1.0522 0.1696 0.0244 0.084 Uiso 1 1 calc R U . . .
H15C H 1.0231 0.0878 0.0517 0.084 Uiso 1 1 calc R U . . .
C25 C 1.03330(19) -0.03342(15) 0.31958(12) 0.0280(5) Uani 1 1 d . . . . .
C26 C 1.0253(2) -0.02045(18) 0.37843(12) 0.0354(6) Uani 1 1 d . . . . .
C27 C 1.0652(2) -0.0760(2) 0.42386(13) 0.0413(7) Uani 1 1 d . . . . .
H27 H 1.0576 -0.0668 0.4627 0.050 Uiso 1 1 calc R U . . .
C28 C 1.1155(2) -0.14382(18) 0.41382(13) 0.0396(7) Uani 1 1 d . . . . .
H28 H 1.1408 -0.1819 0.4450 0.048 Uiso 1 1 calc R U . . .
C29 C 1.1286(2) -0.15574(17) 0.35773(13) 0.0347(6) Uani 1 1 d . . . . .
H29 H 1.1653 -0.2015 0.3510 0.042 Uiso 1 1 calc R U . . .
C30 C 1.08943(18) -0.10233(15) 0.31103(12) 0.0284(5) Uani 1 1 d . . . . .
C31A C 0.9717(4) 0.0508(3) 0.3953(3) 0.0403(13) Uani 0.574(10) 1 d DG . P B 1
C32A C 1.0197(4) 0.1252(3) 0.4035(3) 0.0446(13) Uani 0.574(10) 1 d DG . P B 1
C33A C 0.9716(4) 0.1914(3) 0.4197(2) 0.0400(12) Uani 0.574(10) 1 d DG . P B 1
H33A H 1.0044 0.2423 0.4253 0.048 Uiso 0.574(10) 1 calc R U P B 1
C34A C 0.8756(4) 0.1832(3) 0.42760(18) 0.0403(13) Uani 0.574(10) 1 d DG . P B 1
C35A C 0.8276(4) 0.1087(3) 0.4194(2) 0.0446(13) Uani 0.574(10) 1 d DG . P B 1
H35A H 0.7620 0.1031 0.4248 0.054 Uiso 0.574(10) 1 calc R U P B 1
C36A C 0.8757(4) 0.0425(3) 0.4033(3) 0.0400(12) Uani 0.574(10) 1 d DG . P B 1
C37A C 1.1224(9) 0.1351(8) 0.3931(8) 0.058(2) Uani 0.574(10) 1 d D . P B 1
H37A H 1.1501 0.1881 0.4076 0.087 Uiso 0.574(10) 1 calc R U P B 1
H37B H 1.1154 0.1306 0.3501 0.087 Uiso 0.574(10) 1 calc R U P B 1
H37C H 1.1684 0.0932 0.4150 0.087 Uiso 0.574(10) 1 calc R U P B 1
C38A C 0.8225(9) 0.2594(5) 0.4398(6) 0.074(3) Uani 0.574(10) 1 d D . P B 1
H38A H 0.7645 0.2446 0.4542 0.112 Uiso 0.574(10) 1 calc R U P B 1
H38B H 0.7986 0.2906 0.4027 0.112 Uiso 0.574(10) 1 calc R U P B 1
H38C H 0.8705 0.2917 0.4704 0.112 Uiso 0.574(10) 1 calc R U P B 1
C39A C 0.8209(7) -0.0374(5) 0.3995(5) 0.051(2) Uani 0.574(10) 1 d D . P B 1
H39A H 0.7495 -0.0278 0.3973 0.077 Uiso 0.574(10) 1 calc R U P B 1
H39B H 0.8529 -0.0695 0.4353 0.077 Uiso 0.574(10) 1 calc R U P B 1
H39C H 0.8248 -0.0665 0.3636 0.077 Uiso 0.574(10) 1 calc R U P B 1
C31B C 0.9858(8) 0.0586(5) 0.3920(5) 0.0431(18) Uani 0.426(10) 1 d D . P B 2
C32B C 1.0416(8) 0.1301(5) 0.3944(4) 0.0424(17) Uani 0.426(10) 1 d D . P B 2
C33B C 1.0047(8) 0.2015(5) 0.4112(4) 0.0471(18) Uani 0.426(10) 1 d D . P B 2
H33B H 1.0423 0.2497 0.4123 0.056 Uiso 0.426(10) 1 calc R U P B 2
C34B C 0.9147(8) 0.2037(5) 0.4265(3) 0.0431(18) Uani 0.426(10) 1 d D . P B 2
C35B C 0.8618(8) 0.1322(5) 0.4274(4) 0.0424(17) Uani 0.426(10) 1 d D . P B 2
H35B H 0.8005 0.1328 0.4385 0.051 Uiso 0.426(10) 1 calc R U P B 2
C36B C 0.8993(8) 0.0599(5) 0.4118(4) 0.0471(18) Uani 0.426(10) 1 d D . P B 2
C37B C 1.1422(12) 0.1293(12) 0.3809(12) 0.058(2) Uani 0.426(10) 1 d D . P B 2
H37D H 1.1726 0.1830 0.3877 0.087 Uiso 0.426(10) 1 calc R U P B 2
H37E H 1.1321 0.1137 0.3390 0.087 Uiso 0.426(10) 1 calc R U P B 2
H37F H 1.1876 0.0906 0.4073 0.087 Uiso 0.426(10) 1 calc R U P B 2
C38B C 0.8707(13) 0.2828(6) 0.4415(9) 0.074(3) Uani 0.426(10) 1 d D . P B 2
H38D H 0.7987 0.2753 0.4387 0.112 Uiso 0.426(10) 1 calc R U P B 2
H38E H 0.8775 0.3244 0.4132 0.112 Uiso 0.426(10) 1 calc R U P B 2
H38F H 0.9077 0.2992 0.4824 0.112 Uiso 0.426(10) 1 calc R U P B 2
C39B C 0.8443(11) -0.0170(7) 0.4179(6) 0.051(2) Uani 0.426(10) 1 d D . P B 2
H39D H 0.7713 -0.0063 0.4088 0.077 Uiso 0.426(10) 1 calc R U P B 2
H39E H 0.8699 -0.0373 0.4590 0.077 Uiso 0.426(10) 1 calc R U P B 2
H39F H 0.8560 -0.0572 0.3898 0.077 Uiso 0.426(10) 1 calc R U P B 2
C40 C 1.11288(18) -0.11588(15) 0.25324(12) 0.0285(5) Uani 1 1 d . . . . .
C41 C 1.04160(18) -0.14952(16) 0.20292(12) 0.0298(5) Uani 1 1 d . . . . .
C42 C 1.0661(2) -0.15545(19) 0.14919(14) 0.0408(7) Uani 1 1 d . . . . .
H42 H 1.0177 -0.1778 0.1153 0.049 Uiso 1 1 calc R U . . .
C43 C 1.1592(2) -0.12974(19) 0.14324(14) 0.0422(7) Uani 1 1 d . . . . .
C44 C 1.2290(2) -0.09914(17) 0.19320(14) 0.0381(7) Uani 1 1 d . . . . .
H44 H 1.2935 -0.0826 0.1901 0.046 Uiso 1 1 calc R U . . .
C45 C 1.20860(19) -0.09166(16) 0.24797(13) 0.0328(6) Uani 1 1 d . . . . .
C46 C 0.9395(2) -0.1775(2) 0.20656(14) 0.0419(7) Uani 1 1 d . . . . .
H46A H 0.8908 -0.1331 0.1960 0.063 Uiso 1 1 calc R U . . .
H46B H 0.9452 -0.1956 0.2475 0.063 Uiso 1 1 calc R U . . .
H46C H 0.9159 -0.2222 0.1785 0.063 Uiso 1 1 calc R U . . .
C47 C 1.1828(3) -0.1354(3) 0.08410(17) 0.0671(11) Uani 1 1 d . . . . .
H47A H 1.1442 -0.1798 0.0606 0.101 Uiso 1 1 calc R U . . .
H47B H 1.2557 -0.1450 0.0912 0.101 Uiso 1 1 calc R U . . .
H47C H 1.1639 -0.0850 0.0619 0.101 Uiso 1 1 calc R U . . .
C48 C 1.2869(2) -0.0564(2) 0.30050(16) 0.0472(8) Uani 1 1 d . . . . .
H48A H 1.3429 -0.0344 0.2871 0.071 Uiso 1 1 calc R U . . .
H48B H 1.3128 -0.0983 0.3306 0.071 Uiso 1 1 calc R U . . .
H48C H 1.2560 -0.0133 0.3181 0.071 Uiso 1 1 calc R U . . .
O1A O 0.7381(12) 0.0276(7) 0.2495(10) 0.034(3) Uani 0.533(5) 1 d D . P C 1
C49A C 0.6551(18) 0.0538(7) 0.2734(15) 0.044(2) Uani 0.533(5) 1 d D . P C 1
H49A H 0.6199 0.1013 0.2513 0.052 Uiso 0.533(5) 1 calc R U P C 1
H49B H 0.6813 0.0676 0.3165 0.052 Uiso 0.533(5) 1 calc R U P C 1
C50A C 0.5845(15) -0.0175(9) 0.2644(16) 0.0582(11) Uani 0.533(5) 1 d D . P C 1
H50A H 0.5434 -0.0162 0.2931 0.070 Uiso 0.533(5) 1 calc R U P C 1
H50B H 0.5381 -0.0184 0.2230 0.070 Uiso 0.533(5) 1 calc R U P C 1
C51A C 0.6536(5) -0.0893(4) 0.2756(4) 0.0613(16) Uani 0.533(5) 1 d D . P C 1
H51A H 0.6184 -0.1373 0.2543 0.074 Uiso 0.533(5) 1 calc R U P C 1
H51B H 0.6795 -0.1012 0.3190 0.074 Uiso 0.533(5) 1 calc R U P C 1
C52A C 0.7386(6) -0.0630(7) 0.2504(5) 0.049(2) Uani 0.533(5) 1 d D . P C 1
H52A H 0.8047 -0.0831 0.2760 0.058 Uiso 0.533(5) 1 calc R U P C 1
H52B H 0.7276 -0.0844 0.2094 0.058 Uiso 0.533(5) 1 calc R U P C 1
O1B O 0.7466(14) 0.0202(9) 0.2613(12) 0.034(3) Uani 0.467(5) 1 d D . P C 2
C49B C 0.648(2) 0.0503(8) 0.2647(18) 0.044(2) Uani 0.467(5) 1 d D . P C 2
H49C H 0.6159 0.0860 0.2304 0.052 Uiso 0.467(5) 1 calc R U P C 2
H49D H 0.6548 0.0802 0.3025 0.052 Uiso 0.467(5) 1 calc R U P C 2
C50B C 0.5856(18) -0.0252(11) 0.2626(18) 0.0582(11) Uani 0.467(5) 1 d D . P C 2
H50C H 0.6022 -0.0511 0.3026 0.070 Uiso 0.467(5) 1 calc R U P C 2
H50D H 0.5120 -0.0131 0.2493 0.070 Uiso 0.467(5) 1 calc R U P C 2
C51B C 0.6147(6) -0.0786(4) 0.2182(5) 0.0613(16) Uani 0.467(5) 1 d D . P C 2
H51C H 0.5710 -0.0684 0.1770 0.074 Uiso 0.467(5) 1 calc R U P C 2
H51D H 0.6093 -0.1360 0.2281 0.074 Uiso 0.467(5) 1 calc R U P C 2
C52B C 0.7237(7) -0.0557(8) 0.2244(5) 0.049(2) Uani 0.467(5) 1 d D . P C 2
H52C H 0.7700 -0.0994 0.2444 0.058 Uiso 0.467(5) 1 calc R U P C 2
H52D H 0.7333 -0.0465 0.1843 0.058 Uiso 0.467(5) 1 calc R U P C 2
C53A C 0.9179(8) 0.5087(5) 0.0537(4) 0.090(3) Uani 0.532(18) 1 d G . P D 1
H53A H 0.9103 0.4526 0.0588 0.108 Uiso 0.532(18) 1 calc R U P D 1
C54A C 0.8592(8) 0.5471(6) 0.0024(4) 0.138(5) Uani 0.532(18) 1 d G . P D 1
H54A H 0.8114 0.5172 -0.0276 0.166 Uiso 0.532(18) 1 calc R U P D 1
C55A C 0.8702(6) 0.6291(6) -0.0050(4) 0.092(3) Uani 0.532(18) 1 d G . P D 1
H55A H 0.8301 0.6553 -0.0401 0.110 Uiso 0.532(18) 1 calc R U P D 1
C56A C 0.9400(8) 0.6729(5) 0.0389(4) 0.090(3) Uani 0.532(18) 1 d G . P D 1
H56A H 0.9476 0.7290 0.0339 0.108 Uiso 0.532(18) 1 calc R U P D 1
C57A C 0.9988(7) 0.6346(7) 0.0903(4) 0.138(5) Uani 0.532(18) 1 d G . P D 1
H57A H 1.0465 0.6644 0.1203 0.166 Uiso 0.532(18) 1 calc R U P D 1
C58A C 0.9877(6) 0.5525(7) 0.0977(4) 0.092(3) Uani 0.532(18) 1 d G . P D 1
H58A H 1.0279 0.5263 0.1328 0.110 Uiso 0.532(18) 1 calc R U P D 1
C53B C 0.8907(7) 0.4999(5) 0.0286(4) 0.084(3) Uani 0.468(18) 1 d G . P D 2
H53B H 0.8591 0.4487 0.0208 0.101 Uiso 0.468(18) 1 calc R U P D 2
C54B C 0.9750(7) 0.5106(5) 0.0781(4) 0.079(3) Uani 0.468(18) 1 d G . P D 2
H54B H 1.0011 0.4667 0.1040 0.095 Uiso 0.468(18) 1 calc R U P D 2
C55B C 1.0212(5) 0.5856(7) 0.0895(3) 0.078(3) Uani 0.468(18) 1 d G . P D 2
H55B H 1.0788 0.5929 0.1233 0.093 Uiso 0.468(18) 1 calc R U P D 2
C56B C 0.9831(7) 0.6499(5) 0.0516(4) 0.084(3) Uani 0.468(18) 1 d G . P D 2
H56B H 1.0146 0.7011 0.0594 0.101 Uiso 0.468(18) 1 calc R U P D 2
C57B C 0.8987(7) 0.6391(5) 0.0021(4) 0.079(3) Uani 0.468(18) 1 d G . P D 2
H57B H 0.8727 0.6831 -0.0238 0.095 Uiso 0.468(18) 1 calc R U P D 2
C58B C 0.8526(5) 0.5642(6) -0.0093(3) 0.078(3) Uani 0.468(18) 1 d G . P D 2
H58B H 0.7949 0.5569 -0.0431 0.093 Uiso 0.468(18) 1 calc R U P D 2
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'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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
N1 Bi1 N2 82.78(8) . .
N1 Bi1 Mg1 41.34(6) . .
N2 Bi1 Mg1 41.61(6) . .
O1A Mg1 N1 118.8(6) . .
O1B Mg1 N1 125.2(7) . .
O1A Mg1 N2 107.9(5) . .
O1B Mg1 N2 102.5(6) . .
N1 Mg1 N2 83.10(8) . .
O1A Mg1 Cl1 99.7(5) . .
O1B Mg1 Cl1 101.2(6) . .
N1 Mg1 Cl1 108.21(7) . .
N2 Mg1 Cl1 140.24(8) . .
O1A Mg1 Bi1 124.8(5) . .
O1B Mg1 Bi1 124.8(6) . .
N1 Mg1 Bi1 41.48(6) . .
N2 Mg1 Bi1 41.80(6) . .
Cl1 Mg1 Bi1 133.57(4) . .
C1B N1 Mg1 135.0(5) . .
C1A N1 Mg1 136.6(4) . .
C1B N1 Bi1 124.1(4) . .
C1A N1 Bi1 121.5(3) . .
Mg1 N1 Bi1 97.18(9) . .
C25 N2 Mg1 139.41(17) . .
C25 N2 Bi1 123.89(16) . .
Mg1 N2 Bi1 96.59(9) . .
C2A C1A C6A 120.0 . .
C2A C1A N1 119.5(5) . .
C6A C1A N1 119.8(5) . .
C1A C2A C3A 120.0 . .
C1A C2A C7 126.6(4) . .
C3A C2A C7 112.8(4) . .
C4A C3A C2A 120.0 . .
C4A C3A H3A 120.0 . .
C2A C3A H3A 120.0 . .
C3A C4A C5A 120.0 . .
C3A C4A H4A 120.0 . .
C5A C4A H4A 120.0 . .
C6A C5A C4A 120.0 . .
C6A C5A H5A 120.0 . .
C4A C5A H5A 120.0 . .
C5A C6A C1A 120.0 . .
C5A C6A C16A 118.4(5) . .
C1A C6A C16A 121.6(5) . .
C17A C16A C21A 118.5(6) . .
C17A C16A C6A 122.3(6) . .
C21A C16A C6A 118.5(6) . .
C16A C17A C18A 119.9(6) . .
C16A C17A C22A 121.7(7) . .
C18A C17A C22A 118.4(7) . .
C19A C18A C17A 121.2(6) . .
C19A C18A H18A 119.4 . .
C17A C18A H18A 119.4 . .
C20A C19A C18A 118.9(5) . .
C20A C19A C23A 122.1(6) . .
C18A C19A C23A 119.0(7) . .
C19A C20A C21A 121.8(6) . .
C19A C20A H20A 119.1 . .
C21A C20A H20A 119.1 . .
C20A C21A C16A 119.7(6) . .
C20A C21A C24A 118.6(6) . .
C16A C21A C24A 121.4(6) . .
C17A C22A H22A 109.5 . .
C17A C22A H22B 109.5 . .
H22A C22A H22B 109.5 . .
C17A C22A H22C 109.5 . .
H22A C22A H22C 109.5 . .
H22B C22A H22C 109.5 . .
C19A C23A H23A 109.5 . .
C19A C23A H23B 109.5 . .
H23A C23A H23B 109.5 . .
C19A C23A H23C 109.5 . .
H23A C23A H23C 109.5 . .
H23B C23A H23C 109.5 . .
C21A C24A H24A 109.5 . .
C21A C24A H24B 109.5 . .
H24A C24A H24B 109.5 . .
C21A C24A H24C 109.5 . .
H24A C24A H24C 109.5 . .
H24B C24A H24C 109.5 . .
N1 C1B C6B 118.0(6) . .
N1 C1B C2B 126.9(6) . .
C6B C1B C2B 115.0(4) . .
C3B C2B C1B 121.7(5) . .
C3B C2B C7 122.6(5) . .
C1B C2B C7 115.6(5) . .
C2B C3B C4B 120.7(5) . .
C2B C3B H3B 119.7 . .
C4B C3B H3B 119.7 . .
C5B C4B C3B 118.7(5) . .
C5B C4B H4B 120.6 . .
C3B C4B H4B 120.6 . .
C4B C5B C6B 122.2(5) . .
C4B C5B H5B 118.9 . .
C6B C5B H5B 118.9 . .
C5B C6B C1B 121.1(5) . .
C5B C6B C16B 115.2(6) . .
C1B C6B C16B 123.6(6) . .
C17B C16B C21B 119.1(5) . .
C17B C16B C6B 119.3(6) . .
C21B C16B C6B 121.4(6) . .
C18B C17B C16B 119.1(6) . .
C18B C17B C22B 118.6(7) . .
C16B C17B C22B 122.4(7) . .
C19B C18B C17B 121.8(7) . .
C19B C18B H18B 119.1 . .
C17B C18B H18B 119.1 . .
C20B C19B C18B 118.5(6) . .
C20B C19B C23B 122.3(6) . .
C18B C19B C23B 119.2(7) . .
C19B C20B C21B 122.3(6) . .
C19B C20B H20B 118.9 . .
C21B C20B H20B 118.9 . .
C20B C21B C16B 119.2(6) . .
C20B C21B C24B 119.5(6) . .
C16B C21B C24B 121.0(6) . .
C17B C22B H22D 109.5 . .
C17B C22B H22E 109.5 . .
H22D C22B H22E 109.5 . .
C17B C22B H22F 109.5 . .
H22D C22B H22F 109.5 . .
H22E C22B H22F 109.5 . .
C19B C23B H23D 109.5 . .
C19B C23B H23E 109.5 . .
H23D C23B H23E 109.5 . .
C19B C23B H23F 109.5 . .
H23D C23B H23F 109.5 . .
H23E C23B H23F 109.5 . .
C21B C24B H24D 109.5 . .
C21B C24B H24E 109.5 . .
H24D C24B H24E 109.5 . .
C21B C24B H24F 109.5 . .
H24D C24B H24F 109.5 . .
H24E C24B H24F 109.5 . .
C2A C7 C8 117.3(4) . .
C2A C7 C12 123.4(5) . .
C8 C7 C12 119.2(3) . .
C8 C7 C2B 124.3(4) . .
C12 C7 C2B 116.4(4) . .
C9 C8 C7 119.7(3) . .
C9 C8 C13 119.8(3) . .
C7 C8 C13 120.5(3) . .
C8 C9 C10 121.8(3) . .
C8 C9 H9 119.1 . .
C10 C9 H9 119.1 . .
C11 C10 C9 117.7(3) . .
C11 C10 C14 121.2(3) . .
C9 C10 C14 121.1(3) . .
C10 C11 C12 122.7(3) . .
C10 C11 H11 118.7 . .
C12 C11 H11 118.7 . .
C11 C12 C7 118.9(3) . .
C11 C12 C15 119.9(3) . .
C7 C12 C15 121.2(3) . .
C8 C13 H13A 109.5 . .
C8 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C8 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C10 C14 H14A 109.5 . .
C10 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C10 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C12 C15 H15A 109.5 . .
C12 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C12 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
N2 C25 C26 118.5(2) . .
N2 C25 C30 124.7(2) . .
C26 C25 C30 116.8(2) . .
C27 C26 C25 120.5(3) . .
C27 C26 C31B 120.9(5) . .
C25 C26 C31B 118.1(5) . .
C27 C26 C31A 116.1(3) . .
C25 C26 C31A 123.4(3) . .
C28 C27 C26 121.5(3) . .
C28 C27 H27 119.2 . .
C26 C27 H27 119.2 . .
C27 C28 C29 119.0(3) . .
C27 C28 H28 120.5 . .
C29 C28 H28 120.5 . .
C28 C29 C30 121.4(3) . .
C28 C29 H29 119.3 . .
C30 C29 H29 119.3 . .
C29 C30 C25 120.6(2) . .
C29 C30 C40 118.3(2) . .
C25 C30 C40 120.9(2) . .
C32A C31A C36A 120.0 . .
C32A C31A C26 119.3(4) . .
C36A C31A C26 120.7(4) . .
C31A C32A C33A 120.0 . .
C31A C32A C37A 120.3(5) . .
C33A C32A C37A 119.7(5) . .
C32A C33A C34A 120.0 . .
C32A C33A H33A 120.0 . .
C34A C33A H33A 120.0 . .
C35A C34A C33A 120.0 . .
C35A C34A C38A 122.1(5) . .
C33A C34A C38A 117.6(5) . .
C34A C35A C36A 120.0 . .
C34A C35A H35A 120.0 . .
C36A C35A H35A 120.0 . .
C35A C36A C31A 120.0 . .
C35A C36A C39A 116.3(4) . .
C31A C36A C39A 123.6(4) . .
C32A C37A H37A 109.5 . .
C32A C37A H37B 109.5 . .
H37A C37A H37B 109.5 . .
C32A C37A H37C 109.5 . .
H37A C37A H37C 109.5 . .
H37B C37A H37C 109.5 . .
C34A C38A H38A 109.5 . .
C34A C38A H38B 109.5 . .
H38A C38A H38B 109.5 . .
C34A C38A H38C 109.5 . .
H38A C38A H38C 109.5 . .
H38B C38A H38C 109.5 . .
C36A C39A H39A 109.5 . .
C36A C39A H39B 109.5 . .
H39A C39A H39B 109.5 . .
C36A C39A H39C 109.5 . .
H39A C39A H39C 109.5 . .
H39B C39A H39C 109.5 . .
C36B C31B C32B 118.6(6) . .
C36B C31B C26 118.7(6) . .
C32B C31B C26 121.9(6) . .
C33B C32B C31B 119.8(6) . .
C33B C32B C37B 119.8(8) . .
C31B C32B C37B 120.4(8) . .
C34B C33B C32B 121.3(7) . .
C34B C33B H33B 119.3 . .
C32B C33B H33B 119.3 . .
C33B C34B C35B 119.2(6) . .
C33B C34B C38B 121.6(8) . .
C35B C34B C38B 119.2(7) . .
C36B C35B C34B 119.9(6) . .
C36B C35B H35B 120.0 . .
C34B C35B H35B 120.0 . .
C31B C36B C35B 120.8(6) . .
C31B C36B C39B 120.9(7) . .
C35B C36B C39B 118.3(7) . .
C32B C37B H37D 109.5 . .
C32B C37B H37E 109.5 . .
H37D C37B H37E 109.5 . .
C32B C37B H37F 109.5 . .
H37D C37B H37F 109.5 . .
H37E C37B H37F 109.5 . .
C34B C38B H38D 109.5 . .
C34B C38B H38E 109.5 . .
H38D C38B H38E 109.5 . .
C34B C38B H38F 109.5 . .
H38D C38B H38F 109.5 . .
H38E C38B H38F 109.5 . .
C36B C39B H39D 109.5 . .
C36B C39B H39E 109.5 . .
H39D C39B H39E 109.5 . .
C36B C39B H39F 109.5 . .
H39D C39B H39F 109.5 . .
H39E C39B H39F 109.5 . .
C41 C40 C45 118.9(2) . .
C41 C40 C30 122.2(2) . .
C45 C40 C30 118.9(2) . .
C42 C41 C40 119.1(2) . .
C42 C41 C46 120.0(2) . .
C40 C41 C46 120.9(2) . .
C41 C42 C43 122.3(3) . .
C41 C42 H42 118.8 . .
C43 C42 H42 118.8 . .
C44 C43 C42 117.9(3) . .
C44 C43 C47 120.9(3) . .
C42 C43 C47 121.1(3) . .
C43 C44 C45 122.2(3) . .
C43 C44 H44 118.9 . .
C45 C44 H44 118.9 . .
C44 C45 C40 119.5(3) . .
C44 C45 C48 119.9(3) . .
C40 C45 C48 120.6(3) . .
C41 C46 H46A 109.5 . .
C41 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C41 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C43 C47 H47A 109.5 . .
C43 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C43 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C45 C48 H48A 109.5 . .
C45 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C45 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C49A O1A C52A 107.0(8) . .
C49A O1A Mg1 124.0(10) . .
C52A O1A Mg1 123.9(10) . .
O1A C49A C50A 104.5(6) . .
O1A C49A H49A 110.8 . .
C50A C49A H49A 110.8 . .
O1A C49A H49B 110.8 . .
C50A C49A H49B 110.8 . .
H49A C49A H49B 108.9 . .
C51A C50A C49A 104.5(12) . .
C51A C50A H50A 110.8 . .
C49A C50A H50A 110.8 . .
C51A C50A H50B 110.8 . .
C49A C50A H50B 110.8 . .
H50A C50A H50B 108.9 . .
C50A C51A C52A 102.9(7) . .
C50A C51A H51A 111.2 . .
C52A C51A H51A 111.2 . .
C50A C51A H51B 111.2 . .
C52A C51A H51B 111.2 . .
H51A C51A H51B 109.1 . .
O1A C52A C51A 107.1(5) . .
O1A C52A H52A 110.3 . .
C51A C52A H52A 110.3 . .
O1A C52A H52B 110.3 . .
C51A C52A H52B 110.3 . .
H52A C52A H52B 108.6 . .
C49B O1B C52B 105.7(10) . .
C49B O1B Mg1 122.7(13) . .
C52B O1B Mg1 118.7(13) . .
O1B C49B C50B 103.5(8) . .
O1B C49B H49C 111.1 . .
C50B C49B H49C 111.1 . .
O1B C49B H49D 111.1 . .
C50B C49B H49D 111.1 . .
H49C C49B H49D 109.0 . .
C51B C50B C49B 104.9(13) . .
C51B C50B H50C 110.8 . .
C49B C50B H50C 110.8 . .
C51B C50B H50D 110.8 . .
C49B C50B H50D 110.8 . .
H50C C50B H50D 108.8 . .
C50B C51B C52B 103.8(8) . .
C50B C51B H51C 111.0 . .
C52B C51B H51C 111.0 . .
C50B C51B H51D 111.0 . .
C52B C51B H51D 111.0 . .
H51C C51B H51D 109.0 . .
O1B C52B C51B 107.6(6) . .
O1B C52B H52C 110.2 . .
C51B C52B H52C 110.2 . .
O1B C52B H52D 110.2 . .
C51B C52B H52D 110.2 . .
H52C C52B H52D 108.5 . .
C54A C53A C58A 120.0 . .
C54A C53A H53A 120.0 . .
C58A C53A H53A 120.0 . .
C55A C54A C53A 120.0 . .
C55A C54A H54A 120.0 . .
C53A C54A H54A 120.0 . .
C54A C55A C56A 120.0 . .
C54A C55A H55A 120.0 . .
C56A C55A H55A 120.0 . .
C55A C56A C57A 120.0 . .
C55A C56A H56A 120.0 . .
C57A C56A H56A 120.0 . .
C58A C57A C56A 120.0 . .
C58A C57A H57A 120.0 . .
C56A C57A H57A 120.0 . .
C57A C58A C53A 120.0 . .
C57A C58A H58A 120.0 . .
C53A C58A H58A 120.0 . .
C54B C53B C58B 120.0 . .
C54B C53B H53B 120.0 . .
C58B C53B H53B 120.0 . .
C55B C54B C53B 120.0 . .
C55B C54B H54B 120.0 . .
C53B C54B H54B 120.0 . .
C56B C55B C54B 120.0 . .
C56B C55B H55B 120.0 . .
C54B C55B H55B 120.0 . .
C57B C56B C55B 120.0 . .
C57B C56B H56B 120.0 . .
C55B C56B H56B 120.0 . .
C56B C57B C58B 120.0 . .
C56B C57B H57B 120.0 . .
C58B C57B H57B 120.0 . .
C57B C58B C53B 120.0 . .
C57B C58B H58B 120.0 . .
C53B C58B H58B 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Bi1 N1 2.075(2) .
Bi1 N2 2.086(2) .
Bi1 Mg1 3.1087(8) .
Cl1 Mg1 2.2936(11) .
Mg1 O1A 1.988(11) .
Mg1 O1B 2.043(13) .
Mg1 N1 2.070(2) .
Mg1 N2 2.078(2) .
N1 C1B 1.353(6) .
N1 C1A 1.435(4) .
N2 C25 1.385(3) .
C1A C2A 1.3900 .
C1A C6A 1.3900 .
C2A C3A 1.3900 .
C2A C7 1.399(5) .
C3A C4A 1.3900 .
C3A H3A 0.9500 .
C4A C5A 1.3900 .
C4A H4A 0.9500 .
C5A C6A 1.3900 .
C5A H5A 0.9500 .
C6A C16A 1.492(6) .
C16A C17A 1.395(7) .
C16A C21A 1.412(6) .
C17A C18A 1.398(7) .
C17A C22A 1.515(7) .
C18A C19A 1.386(8) .
C18A H18A 0.9500 .
C19A C20A 1.359(9) .
C19A C23A 1.528(8) .
C20A C21A 1.395(8) .
C20A H20A 0.9500 .
C21A C24A 1.511(8) .
C22A H22A 0.9800 .
C22A H22B 0.9800 .
C22A H22C 0.9800 .
C23A H23A 0.9800 .
C23A H23B 0.9800 .
C23A H23C 0.9800 .
C24A H24A 0.9800 .
C24A H24B 0.9800 .
C24A H24C 0.9800 .
C1B C6B 1.433(6) .
C1B C2B 1.435(6) .
C2B C3B 1.391(6) .
C2B C7 1.600(7) .
C3B C4B 1.393(6) .
C3B H3B 0.9500 .
C4B C5B 1.370(6) .
C4B H4B 0.9500 .
C5B C6B 1.388(6) .
C5B H5B 0.9500 .
C6B C16B 1.479(6) .
C16B C17B 1.403(7) .
C16B C21B 1.406(6) .
C17B C18B 1.399(7) .
C17B C22B 1.513(7) .
C18B C19B 1.383(7) .
C18B H18B 0.9500 .
C19B C20B 1.360(9) .
C19B C23B 1.531(8) .
C20B C21B 1.398(8) .
C20B H20B 0.9500 .
C21B C24B 1.513(8) .
C22B H22D 0.9800 .
C22B H22E 0.9800 .
C22B H22F 0.9800 .
C23B H23D 0.9800 .
C23B H23E 0.9800 .
C23B H23F 0.9800 .
C24B H24D 0.9800 .
C24B H24E 0.9800 .
C24B H24F 0.9800 .
C7 C8 1.400(4) .
C7 C12 1.408(4) .
C8 C9 1.387(4) .
C8 C13 1.508(4) .
C9 C10 1.390(4) .
C9 H9 0.9500 .
C10 C11 1.380(4) .
C10 C14 1.501(4) .
C11 C12 1.388(4) .
C11 H11 0.9500 .
C12 C15 1.492(5) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C25 C26 1.421(4) .
C25 C30 1.427(3) .
C26 C27 1.392(4) .
C26 C31B 1.489(8) .
C26 C31A 1.505(4) .
C27 C28 1.378(4) .
C27 H27 0.9500 .
C28 C29 1.381(4) .
C28 H28 0.9500 .
C29 C30 1.387(4) .
C29 H29 0.9500 .
C30 C40 1.486(4) .
C31A C32A 1.3900 .
C31A C36A 1.3900 .
C32A C33A 1.3900 .
C32A C37A 1.507(6) .
C33A C34A 1.3900 .
C33A H33A 0.9500 .
C34A C35A 1.3900 .
C34A C38A 1.529(6) .
C35A C36A 1.3900 .
C35A H35A 0.9500 .
C36A C39A 1.518(7) .
C37A H37A 0.9800 .
C37A H37B 0.9800 .
C37A H37C 0.9800 .
C38A H38A 0.9800 .
C38A H38B 0.9800 .
C38A H38C 0.9800 .
C39A H39A 0.9800 .
C39A H39B 0.9800 .
C39A H39C 0.9800 .
C31B C36B 1.394(7) .
C31B C32B 1.407(7) .
C32B C33B 1.390(7) .
C32B C37B 1.503(8) .
C33B C34B 1.382(7) .
C33B H33B 0.9500 .
C34B C35B 1.397(7) .
C34B C38B 1.529(8) .
C35B C36B 1.397(7) .
C35B H35B 0.9500 .
C36B C39B 1.512(8) .
C37B H37D 0.9800 .
C37B H37E 0.9800 .
C37B H37F 0.9800 .
C38B H38D 0.9800 .
C38B H38E 0.9800 .
C38B H38F 0.9800 .
C39B H39D 0.9800 .
C39B H39E 0.9800 .
C39B H39F 0.9800 .
C40 C41 1.409(4) .
C40 C45 1.414(3) .
C41 C42 1.388(4) .
C41 C46 1.504(4) .
C42 C43 1.391(4) .
C42 H42 0.9500 .
C43 C44 1.376(4) .
C43 C47 1.504(4) .
C44 C45 1.386(4) .
C44 H44 0.9500 .
C45 C48 1.497(4) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
O1A C49A 1.470(9) .
O1A C52A 1.507(9) .
C49A C50A 1.510(7) .
C49A H49A 0.9900 .
C49A H49B 0.9900 .
C50A C51A 1.501(18) .
C50A H50A 0.9900 .
C50A H50B 0.9900 .
C51A C52A 1.512(7) .
C51A H51A 0.9900 .
C51A H51B 0.9900 .
C52A H52A 0.9900 .
C52A H52B 0.9900 .
O1B C49B 1.473(9) .
O1B C52B 1.509(10) .
C49B C50B 1.511(8) .
C49B H49C 0.9900 .
C49B H49D 0.9900 .
C50B C51B 1.500(18) .
C50B H50C 0.9900 .
C50B H50D 0.9900 .
C51B C52B 1.512(8) .
C51B H51C 0.9900 .
C51B H51D 0.9900 .
C52B H52C 0.9900 .
C52B H52D 0.9900 .
C53A C54A 1.3900 .
C53A C58A 1.3900 .
C53A H53A 0.9500 .
C54A C55A 1.3900 .
C54A H54A 0.9500 .
C55A C56A 1.3900 .
C55A H55A 0.9500 .
C56A C57A 1.3900 .
C56A H56A 0.9500 .
C57A C58A 1.3900 .
C57A H57A 0.9500 .
C58A H58A 0.9500 .
C53B C54B 1.3900 .
C53B C58B 1.3900 .
C53B H53B 0.9500 .
C54B C55B 1.3900 .
C54B H54B 0.9500 .
C55B C56B 1.3900 .
C55B H55B 0.9500 .
C56B C57B 1.3900 .
C56B H56B 0.9500 .
C57B C58B 1.3900 .
C57B H57B 0.9500 .
C58B H58B 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C1B N1 C1A C2A 170(20) . . . .
Mg1 N1 C1A C2A 110.7(4) . . . .
Bi1 N1 C1A C2A -38.7(7) . . . .
C1B N1 C1A C6A 0(19) . . . .
Mg1 N1 C1A C6A -59.2(8) . . . .
Bi1 N1 C1A C6A 151.3(3) . . . .
C6A C1A C2A C3A 0.0 . . . .
N1 C1A C2A C3A -169.9(8) . . . .
C6A C1A C2A C7 -170.6(7) . . . .
N1 C1A C2A C7 19.5(5) . . . .
C1A C2A C3A C4A 0.0 . . . .
C7 C2A C3A C4A 171.8(6) . . . .
C2A C3A C4A C5A 0.0 . . . .
C3A C4A C5A C6A 0.0 . . . .
C4A C5A C6A C1A 0.0 . . . .
C4A C5A C6A C16A -177.8(7) . . . .
C2A C1A C6A C5A 0.0 . . . .
N1 C1A C6A C5A 169.9(9) . . . .
C2A C1A C6A C16A 177.8(7) . . . .
N1 C1A C6A C16A -12.3(7) . . . .
C5A C6A C16A C17A 109.1(10) . . . .
C1A C6A C16A C17A -68.7(11) . . . .
C5A C6A C16A C21A -60.6(11) . . . .
C1A C6A C16A C21A 121.6(9) . . . .
C21A C16A C17A C18A 0.6(16) . . . .
C6A C16A C17A C18A -169.0(8) . . . .
C21A C16A C17A C22A 179.0(12) . . . .
C6A C16A C17A C22A 9.3(17) . . . .
C16A C17A C18A C19A -0.1(14) . . . .
C22A C17A C18A C19A -178.5(10) . . . .
C17A C18A C19A C20A 0.3(11) . . . .
C17A C18A C19A C23A -178.0(8) . . . .
C18A C19A C20A C21A -1.0(12) . . . .
C23A C19A C20A C21A 177.3(9) . . . .
C19A C20A C21A C16A 1.4(15) . . . .
C19A C20A C21A C24A 176.3(11) . . . .
C17A C16A C21A C20A -1.2(16) . . . .
C6A C16A C21A C20A 168.8(9) . . . .
C17A C16A C21A C24A -175.9(13) . . . .
C6A C16A C21A C24A -5.9(17) . . . .
C1A N1 C1B C6B 173(20) . . . .
Mg1 N1 C1B C6B -63.6(11) . . . .
Bi1 N1 C1B C6B 143.3(5) . . . .
C1A N1 C1B C2B -3(19) . . . .
Mg1 N1 C1B C2B 120.7(7) . . . .
Bi1 N1 C1B C2B -32.4(11) . . . .
N1 C1B C2B C3B -175.1(11) . . . .
C6B C1B C2B C3B 9.1(9) . . . .
N1 C1B C2B C7 2.5(10) . . . .
C6B C1B C2B C7 -173.3(7) . . . .
C1B C2B C3B C4B -4.8(9) . . . .
C7 C2B C3B C4B 177.8(7) . . . .
C2B C3B C4B C5B -2.7(9) . . . .
C3B C4B C5B C6B 5.6(9) . . . .
C4B C5B C6B C1B -0.8(10) . . . .
C4B C5B C6B C16B -177.0(7) . . . .
N1 C1B C6B C5B 177.5(10) . . . .
C2B C1B C6B C5B -6.3(9) . . . .
N1 C1B C6B C16B -6.6(11) . . . .
C2B C1B C6B C16B 169.6(8) . . . .
C5B C6B C16B C17B 110.2(11) . . . .
C1B C6B C16B C17B -65.9(13) . . . .
C5B C6B C16B C21B -64.8(13) . . . .
C1B C6B C16B C21B 119.1(11) . . . .
C21B C16B C17B C18B -1.5(17) . . . .
C6B C16B C17B C18B -176.6(9) . . . .
C21B C16B C17B C22B 178.6(13) . . . .
C6B C16B C17B C22B 3.5(18) . . . .
C16B C17B C18B C19B 2.4(14) . . . .
C22B C17B C18B C19B -177.7(11) . . . .
C17B C18B C19B C20B -3.3(11) . . . .
C17B C18B C19B C23B 177.8(9) . . . .
C18B C19B C20B C21B 3.3(13) . . . .
C23B C19B C20B C21B -177.9(9) . . . .
C19B C20B C21B C16B -2.4(16) . . . .
C19B C20B C21B C24B -176.1(12) . . . .
C17B C16B C21B C20B 1.5(17) . . . .
C6B C16B C21B C20B 176.5(9) . . . .
C17B C16B C21B C24B 175.1(13) . . . .
C6B C16B C21B C24B -9.9(19) . . . .
C1A C2A C7 C8 -86.2(5) . . . .
C3A C2A C7 C8 102.7(5) . . . .
C1A C2A C7 C12 90.7(5) . . . .
C3A C2A C7 C12 -80.5(6) . . . .
C1A C2A C7 C2B 99(5) . . . .
C3A C2A C7 C2B -72(5) . . . .
C3B C2B C7 C2A 110(5) . . . .
C1B C2B C7 C2A -68(5) . . . .
C3B C2B C7 C8 104.2(7) . . . .
C1B C2B C7 C8 -73.3(6) . . . .
C3B C2B C7 C12 -78.0(8) . . . .
C1B C2B C7 C12 104.5(5) . . . .
C2A C7 C8 C9 175.0(4) . . . .
C12 C7 C8 C9 -2.0(4) . . . .
C2B C7 C8 C9 175.7(4) . . . .
C2A C7 C8 C13 -4.4(5) . . . .
C12 C7 C8 C13 178.6(3) . . . .
C2B C7 C8 C13 -3.6(5) . . . .
C7 C8 C9 C10 1.0(4) . . . .
C13 C8 C9 C10 -179.6(3) . . . .
C8 C9 C10 C11 0.7(4) . . . .
C8 C9 C10 C14 179.5(3) . . . .
C9 C10 C11 C12 -1.4(4) . . . .
C14 C10 C11 C12 179.8(3) . . . .
C10 C11 C12 C7 0.4(4) . . . .
C10 C11 C12 C15 -176.3(3) . . . .
C2A C7 C12 C11 -175.4(4) . . . .
C8 C7 C12 C11 1.4(4) . . . .
C2B C7 C12 C11 -176.6(4) . . . .
C2A C7 C12 C15 1.2(5) . . . .
C8 C7 C12 C15 178.0(3) . . . .
C2B C7 C12 C15 0.1(5) . . . .
Mg1 N2 C25 C26 -31.3(4) . . . .
Bi1 N2 C25 C26 153.6(2) . . . .
Mg1 N2 C25 C30 148.0(2) . . . .
Bi1 N2 C25 C30 -27.1(3) . . . .
N2 C25 C26 C27 175.3(3) . . . .
C30 C25 C26 C27 -4.0(4) . . . .
N2 C25 C26 C31B -12.8(6) . . . .
C30 C25 C26 C31B 167.9(5) . . . .
N2 C25 C26 C31A -2.7(5) . . . .
C30 C25 C26 C31A 177.9(3) . . . .
C25 C26 C27 C28 1.5(5) . . . .
C31B C26 C27 C28 -170.2(5) . . . .
C31A C26 C27 C28 179.7(4) . . . .
C26 C27 C28 C29 1.7(5) . . . .
C27 C28 C29 C30 -2.2(4) . . . .
C28 C29 C30 C25 -0.5(4) . . . .
C28 C29 C30 C40 175.7(3) . . . .
N2 C25 C30 C29 -175.8(2) . . . .
C26 C25 C30 C29 3.5(4) . . . .
N2 C25 C30 C40 8.1(4) . . . .
C26 C25 C30 C40 -172.6(2) . . . .
C27 C26 C31A C32A 105.0(4) . . . .
C25 C26 C31A C32A -76.8(4) . . . .
C31B C26 C31A C32A -16(3) . . . .
C27 C26 C31A C36A -74.4(4) . . . .
C25 C26 C31A C36A 103.8(4) . . . .
C31B C26 C31A C36A 165(4) . . . .
C36A C31A C32A C33A 0.0 . . . .
C26 C31A C32A C33A -179.4(5) . . . .
C36A C31A C32A C37A -178.1(10) . . . .
C26 C31A C32A C37A 2.5(10) . . . .
C31A C32A C33A C34A 0.0 . . . .
C37A C32A C33A C34A 178.1(10) . . . .
C32A C33A C34A C35A 0.0 . . . .
C32A C33A C34A C38A -174.7(7) . . . .
C33A C34A C35A C36A 0.0 . . . .
C38A C34A C35A C36A 174.4(7) . . . .
C34A C35A C36A C31A 0.0 . . . .
C34A C35A C36A C39A 175.9(5) . . . .
C32A C31A C36A C35A 0.0 . . . .
C26 C31A C36A C35A 179.4(5) . . . .
C32A C31A C36A C39A -175.6(6) . . . .
C26 C31A C36A C39A 3.8(6) . . . .
C27 C26 C31B C36B -66.6(10) . . . .
C25 C26 C31B C36B 121.5(7) . . . .
C31A C26 C31B C36B -2(3) . . . .
C27 C26 C31B C32B 103.3(8) . . . .
C25 C26 C31B C32B -68.6(9) . . . .
C31A C26 C31B C32B 167(4) . . . .
C36B C31B C32B C33B -5.7(12) . . . .
C26 C31B C32B C33B -175.6(8) . . . .
C36B C31B C32B C37B 172.2(15) . . . .
C26 C31B C32B C37B 2.4(17) . . . .
C31B C32B C33B C34B 0.9(12) . . . .
C37B C32B C33B C34B -177.1(14) . . . .
C32B C33B C34B C35B 2.6(12) . . . .
C32B C33B C34B C38B -176.4(11) . . . .
C33B C34B C35B C36B -1.2(12) . . . .
C38B C34B C35B C36B 177.9(11) . . . .
C32B C31B C36B C35B 7.2(12) . . . .
C26 C31B C36B C35B 177.4(8) . . . .
C32B C31B C36B C39B -171.9(9) . . . .
C26 C31B C36B C39B -1.7(13) . . . .
C34B C35B C36B C31B -3.8(12) . . . .
C34B C35B C36B C39B 175.4(9) . . . .
C29 C30 C40 C41 102.8(3) . . . .
C25 C30 C40 C41 -81.0(3) . . . .
C29 C30 C40 C45 -79.5(3) . . . .
C25 C30 C40 C45 96.7(3) . . . .
C45 C40 C41 C42 -2.1(4) . . . .
C30 C40 C41 C42 175.7(2) . . . .
C45 C40 C41 C46 178.9(2) . . . .
C30 C40 C41 C46 -3.3(4) . . . .
C40 C41 C42 C43 0.4(4) . . . .
C46 C41 C42 C43 179.4(3) . . . .
C41 C42 C43 C44 1.4(5) . . . .
C41 C42 C43 C47 -178.7(3) . . . .
C42 C43 C44 C45 -1.5(4) . . . .
C47 C43 C44 C45 178.6(3) . . . .
C43 C44 C45 C40 -0.2(4) . . . .
C43 C44 C45 C48 -178.7(3) . . . .
C41 C40 C45 C44 2.0(4) . . . .
C30 C40 C45 C44 -175.8(2) . . . .
C41 C40 C45 C48 -179.4(3) . . . .
C30 C40 C45 C48 2.7(4) . . . .
C52A O1A C49A C50A -22(3) . . . .
Mg1 O1A C49A C50A -178(2) . . . .
O1A C49A C50A C51A 36(3) . . . .
C49A C50A C51A C52A -36(2) . . . .
C49A O1A C52A C51A 0(2) . . . .
Mg1 O1A C52A C51A 155.6(12) . . . .
C50A C51A C52A O1A 22.1(17) . . . .
C52B O1B C49B C50B 31(3) . . . .
Mg1 O1B C49B C50B 172(2) . . . .
O1B C49B C50B C51B -39(3) . . . .
C49B C50B C51B C52B 31(3) . . . .
C49B O1B C52B C51B -12(2) . . . .
Mg1 O1B C52B C51B -154.8(12) . . . .
C50B C51B C52B O1B -12(2) . . . .
C58A C53A C54A C55A 0.0 . . . .
C53A C54A C55A C56A 0.0 . . . .
C54A C55A C56A C57A 0.0 . . . .
C55A C56A C57A C58A 0.0 . . . .
C56A C57A C58A C53A 0.0 . . . .
C54A C53A C58A C57A 0.0 . . . .
C58B C53B C54B C55B 0.0 . . . .
C53B C54B C55B C56B 0.0 . . . .
C54B C55B C56B C57B 0.0 . . . .
C55B C56B C57B C58B 0.0 . . . .
C56B C57B C58B C53B 0.0 . . . .
C54B C53B C58B C57B 0.0 . . . .
