# Electronic Supplementary Material (ESI) for ChemComm.
# 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_ah205a
_database_code_depnum_ccdc_archive 'CCDC 1059323'
_audit_update_record             
;
2015-04-13 deposited with the CCDC.
2015-06-12 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2013

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

# CHEMICAL DATA

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H58 Cl Mg N2 O Sb, C6 H6'
_chemical_formula_sum            'C58 H64 Cl Mg N2 O Sb'
_chemical_formula_weight         986.62

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'
N N 0.0061 0.0033 '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'
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'
Sb Sb -0.5866 1.5461 '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'

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

# CRYSTAL DATA

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.7235(5)
_cell_length_b                   16.6434(6)
_cell_length_c                   23.2770(8)
_cell_angle_alpha                90
_cell_angle_beta                 106.733(2)
_cell_angle_gamma                90
_cell_volume                     5091.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9789
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      31.12

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_F_000             2056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.647
_shelx_estimated_absorpt_T_min   0.815
_shelx_estimated_absorpt_T_max   0.909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6935
_exptl_absorpt_correction_T_max  0.7473
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

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

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex Kappa II-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            132273
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.733
_diffrn_reflns_theta_max         32.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             18410
_reflns_number_gt                13723
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  SHELXL-2013

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

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms were positioned geometrically and refined using a riding model, 
 with C---H = 0.98 (methyl groups), 0.99Å (methylene groups), 
 1.00Å (methine groups) or 0.95 Å (aryl CH) and with Uiso(H) = 
 1.5 times Ueq(C) (methyl groups) or with Uiso(H) = 1.2 times 
 Ueq(C) (methylene  groups, aryl CH, methine groups). Torsion angles 
 of all methyl groups were allowed to refine. The disordered PhF molecule 
 was split into 4 parts, whose geometry was restrained to be equal (SAME 0.01)
 as well as the Uij were set to be equal for each part. 
 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0430P)²+2.1805P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18410
_refine_ls_number_parameters     802
_refine_ls_number_restraints     70
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.0975
_refine_ls_wR_factor_gt          0.0854
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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

# ATOMIC COORDINATES AND DISPLACEMENT 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_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
Sb1 Sb 1.02772(2) 0.95397(2) 0.20094(2) 0.03135(4) Uani 1 1 d . . . . .
Cl1 Cl 0.80532(4) 0.78079(3) 0.27809(2) 0.04270(11) Uani 1 1 d . . . . .
Mg1 Mg 0.85913(4) 0.90228(3) 0.25326(3) 0.02904(12) Uani 1 1 d . . . . .
N1 N 0.90296(10) 0.88939(8) 0.17535(6) 0.0273(3) Uani 1 1 d . . . . .
N2 N 0.98723(10) 0.97689(9) 0.27395(6) 0.0273(3) Uani 1 1 d . . . . .
C1A C 0.8800(6) 0.8386(5) 0.1241(3) 0.0226(11) Uani 0.568(10) 1 d D . P A 1
C2A C 0.7777(5) 0.8286(5) 0.0893(4) 0.0315(13) Uani 0.568(10) 1 d D . P A 1
C3A C 0.7539(6) 0.7697(5) 0.0448(3) 0.0447(14) Uani 0.568(10) 1 d D . P A 1
H3A H 0.6855 0.7649 0.0205 0.054 Uiso 0.568(10) 1 calc R U P A 1
C4A C 0.8253(7) 0.7187(5) 0.0347(4) 0.0538(19) Uani 0.568(10) 1 d D . P A 1
H4A H 0.8061 0.6770 0.0058 0.065 Uiso 0.568(10) 1 calc R U P A 1
C5A C 0.9256(7) 0.7288(6) 0.0672(4) 0.0460(16) Uani 0.568(10) 1 d D . P A 1
H5A H 0.9761 0.6947 0.0596 0.055 Uiso 0.568(10) 1 calc R U P A 1
C6A C 0.9541(6) 0.7879(6) 0.1108(4) 0.0300(14) Uani 0.568(10) 1 d D . P A 1
C7A C 0.6957(5) 0.8837(5) 0.0949(5) 0.0341(14) Uani 0.568(10) 1 d D . P A 1
C8A C 0.6991(4) 0.9664(4) 0.0822(3) 0.0406(15) Uani 0.568(10) 1 d D . P A 1
C9A C 0.6170(4) 1.0156(5) 0.0829(3) 0.0579(16) Uani 0.568(10) 1 d D . P A 1
H9A H 0.6190 1.0708 0.0729 0.069 Uiso 0.568(10) 1 calc R U P A 1
C10A C 0.5327(4) 0.9867(5) 0.0976(3) 0.0628(19) Uani 0.568(10) 1 d D . P A 1
C11A C 0.5328(4) 0.9078(6) 0.1131(4) 0.061(2) Uani 0.568(10) 1 d D . P A 1
H11A H 0.4758 0.8871 0.1237 0.073 Uiso 0.568(10) 1 calc R U P A 1
C12A C 0.6131(5) 0.8564(4) 0.1141(4) 0.0437(15) Uani 0.568(10) 1 d D . P A 1
C13A C 0.7857(6) 1.0032(5) 0.0634(4) 0.0475(18) Uani 0.568(10) 1 d D . P A 1
H13A H 0.8041 0.9677 0.0347 0.071 Uiso 0.568(10) 1 calc R U P A 1
H13B H 0.8445 1.0103 0.0988 0.071 Uiso 0.568(10) 1 calc R U P A 1
H13C H 0.7645 1.0556 0.0447 0.071 Uiso 0.568(10) 1 calc R U P A 1
C14A C 0.4442(5) 1.0428(7) 0.0965(4) 0.092(3) Uani 0.568(10) 1 d D . P A 1
H14A H 0.4156 1.0641 0.0559 0.138 Uiso 0.568(10) 1 calc R U P A 1
H14B H 0.4686 1.0872 0.1245 0.138 Uiso 0.568(10) 1 calc R U P A 1
H14C H 0.3915 1.0129 0.1083 0.138 Uiso 0.568(10) 1 calc R U P A 1
C15A C 0.6072(8) 0.7697(5) 0.1323(6) 0.060(2) Uani 0.568(10) 1 d D . P A 1
H15A H 0.5897 0.7356 0.0965 0.090 Uiso 0.568(10) 1 calc R U P A 1
H15B H 0.5549 0.7643 0.1532 0.090 Uiso 0.568(10) 1 calc R U P A 1
H15C H 0.6732 0.7531 0.1591 0.090 Uiso 0.568(10) 1 calc R U P A 1
C1B C 0.8856(7) 0.8276(7) 0.1353(5) 0.0226(11) Uani 0.432(10) 1 d D . P A 2
C2B C 0.7863(7) 0.8144(7) 0.0978(6) 0.0315(13) Uani 0.432(10) 1 d D . P A 2
C3B C 0.7660(8) 0.7510(6) 0.0567(5) 0.0447(14) Uani 0.432(10) 1 d D . P A 2
H3B H 0.6980 0.7413 0.0330 0.054 Uiso 0.432(10) 1 calc R U P A 2
C4B C 0.8424(10) 0.7028(7) 0.0501(5) 0.0538(19) Uani 0.432(10) 1 d D . P A 2
H4B H 0.8278 0.6592 0.0226 0.065 Uiso 0.432(10) 1 calc R U P A 2
C5B C 0.9408(9) 0.7178(8) 0.0836(5) 0.0460(16) Uani 0.432(10) 1 d D . P A 2
H5B H 0.9936 0.6841 0.0787 0.055 Uiso 0.432(10) 1 calc R U P A 2
C6B C 0.9655(8) 0.7807(9) 0.1244(5) 0.0300(14) Uani 0.432(10) 1 d D . P A 2
C7B C 0.6981(8) 0.8650(6) 0.0999(7) 0.037(2) Uani 0.432(10) 1 d D . P A 2
C8B C 0.6863(5) 0.9422(5) 0.0738(4) 0.0353(17) Uani 0.432(10) 1 d D . P A 2
C9B C 0.5960(5) 0.9843(5) 0.0682(3) 0.0450(16) Uani 0.432(10) 1 d D . P A 2
H9B H 0.5896 1.0378 0.0533 0.054 Uiso 0.432(10) 1 calc R U P A 2
C10B C 0.5157(4) 0.9497(5) 0.0840(3) 0.0453(17) Uani 0.432(10) 1 d D . P A 2
C11B C 0.5261(5) 0.8728(6) 0.1054(4) 0.0464(19) Uani 0.432(10) 1 d D . P A 2
H11B H 0.4710 0.8491 0.1163 0.056 Uiso 0.432(10) 1 calc R U P A 2
C12B C 0.6135(6) 0.8281(5) 0.1118(5) 0.0333(15) Uani 0.432(10) 1 d D . P A 2
C13B C 0.7695(8) 0.9837(6) 0.0544(6) 0.0398(19) Uani 0.432(10) 1 d D . P A 2
H13D H 0.8129 0.9433 0.0434 0.060 Uiso 0.432(10) 1 calc R U P A 2
H13E H 0.8106 1.0165 0.0875 0.060 Uiso 0.432(10) 1 calc R U P A 2
H13F H 0.7391 1.0181 0.0197 0.060 Uiso 0.432(10) 1 calc R U P A 2
C14B C 0.4175(5) 0.9968(7) 0.0774(4) 0.070(2) Uani 0.432(10) 1 d D . P A 2
H14D H 0.4138 1.0415 0.0494 0.104 Uiso 0.432(10) 1 calc R U P A 2
H14E H 0.4169 1.0179 0.1166 0.104 Uiso 0.432(10) 1 calc R U P A 2
H14F H 0.3589 0.9612 0.0619 0.104 Uiso 0.432(10) 1 calc R U P A 2
C15B C 0.6207(12) 0.7429(6) 0.1343(9) 0.056(3) Uani 0.432(10) 1 d D . P A 2
H15D H 0.6018 0.7059 0.1002 0.084 Uiso 0.432(10) 1 calc R U P A 2
H15E H 0.5743 0.7356 0.1590 0.084 Uiso 0.432(10) 1 calc R U P A 2
H15F H 0.6906 0.7318 0.1585 0.084 Uiso 0.432(10) 1 calc R U P A 2
C16 C 1.06902(14) 0.79929(11) 0.14751(10) 0.0376(4) Uani 1 1 d . . . . .
C17 C 1.12769(15) 0.84270(12) 0.11755(9) 0.0399(4) Uani 1 1 d . . . . .
C18 C 1.22916(15) 0.85907(12) 0.14762(10) 0.0421(4) Uani 1 1 d . . . . .
H18 H 1.2689 0.8881 0.1273 0.051 Uiso 1 1 calc R U . . .
C19 C 1.27400(14) 0.83450(12) 0.20604(10) 0.0424(4) Uani 1 1 d . . . . .
C20 C 1.21533(15) 0.79093(12) 0.23485(11) 0.0454(5) Uani 1 1 d . . . . .
H20 H 1.2450 0.7735 0.2750 0.054 Uiso 1 1 calc R U . . .
C21 C 1.11411(14) 0.77226(11) 0.20627(11) 0.0419(5) Uani 1 1 d . . . . .
C22 C 1.08201(19) 0.87572(17) 0.05568(11) 0.0567(6) Uani 1 1 d . . . . .
H22A H 1.1349 0.9026 0.0421 0.085 Uiso 1 1 calc R U . . .
H22B H 1.0285 0.9144 0.0564 0.085 Uiso 1 1 calc R U . . .
H22C H 1.0527 0.8317 0.0281 0.085 Uiso 1 1 calc R U . . .
C23 C 1.38355(16) 0.85348(16) 0.23713(12) 0.0554(6) Uani 1 1 d . . . . .
H23A H 1.4272 0.8128 0.2266 0.083 Uiso 1 1 calc R U . . .
H23B H 1.3946 0.8534 0.2806 0.083 Uiso 1 1 calc R U . . .
H23C H 1.4003 0.9066 0.2244 0.083 Uiso 1 1 calc R U . . .
C24 C 1.05327(17) 0.72402(14) 0.23871(13) 0.0576(6) Uani 1 1 d . . . . .
H24A H 0.9937 0.7551 0.2408 0.086 Uiso 1 1 calc R U . . .
H24B H 1.0957 0.7119 0.2794 0.086 Uiso 1 1 calc R U . . .
H24C H 1.0309 0.6737 0.2170 0.086 Uiso 1 1 calc R U . . .
C25 C 1.03421(12) 1.03156(10) 0.31877(7) 0.0280(3) Uani 1 1 d . . . . .
C26 C 1.08826(12) 1.10062(10) 0.30872(8) 0.0294(3) Uani 1 1 d . . . . .
C27 C 1.12749(13) 1.15509(12) 0.35494(8) 0.0363(4) Uani 1 1 d . . . . .
H27 H 1.1630 1.2011 0.3475 0.044 Uiso 1 1 calc R U . . .
C28 C 1.11584(15) 1.14353(13) 0.41154(9) 0.0411(4) Uani 1 1 d . . . . .
H28 H 1.1413 1.1819 0.4424 0.049 Uiso 1 1 calc R U . . .
C29 C 1.06691(16) 1.07565(13) 0.42228(9) 0.0420(4) Uani 1 1 d . . . . .
H29 H 1.0601 1.0670 0.4613 0.050 Uiso 1 1 calc R U . . .
C30 C 1.02715(14) 1.01933(12) 0.37771(8) 0.0362(4) Uani 1 1 d . . . . .
C31 C 1.11066(12) 1.11340(10) 0.25030(8) 0.0293(3) Uani 1 1 d . . . . .
C32 C 1.20589(12) 1.08864(11) 0.24501(8) 0.0331(4) Uani 1 1 d . . . . .
C33 C 1.22522(14) 1.09542(12) 0.18982(9) 0.0385(4) Uani 1 1 d . . . . .
H33 H 1.2894 1.0785 0.1864 0.046 Uiso 1 1 calc R U . . .
C34 C 1.15471(15) 1.12580(13) 0.14002(9) 0.0421(4) Uani 1 1 d . . . . .
C35 C 1.06205(15) 1.15141(13) 0.14611(9) 0.0409(4) Uani 1 1 d . . . . .
H35 H 1.0130 1.1731 0.1121 0.049 Uiso 1 1 calc R U . . .
C36 C 1.03830(12) 1.14646(11) 0.20037(8) 0.0323(3) Uani 1 1 d . . . . .
C37 C 1.28473(15) 1.05334(14) 0.29756(11) 0.0477(5) Uani 1 1 d . . . . .
H37A H 1.2547 1.0091 0.3145 0.072 Uiso 1 1 calc R U . . .
H37B H 1.3093 1.0948 0.3282 0.072 Uiso 1 1 calc R U . . .
H37C H 1.3418 1.0330 0.2844 0.072 Uiso 1 1 calc R U . . .
C38 C 1.1771(2) 1.1309(2) 0.08020(12) 0.0686(7) Uani 1 1 d . . . . .
H38A H 1.1507 1.0829 0.0564 0.103 Uiso 1 1 calc R U . . .
H38B H 1.2508 1.1343 0.0868 0.103 Uiso 1 1 calc R U . . .
H38C H 1.1444 1.1789 0.0586 0.103 Uiso 1 1 calc R U . . .
C39 C 0.93630(14) 1.17469(13) 0.20429(10) 0.0422(4) Uani 1 1 d . . . . .
H39A H 0.9060 1.2110 0.1708 0.063 Uiso 1 1 calc R U . . .
H39B H 0.9449 1.2031 0.2423 0.063 Uiso 1 1 calc R U . . .
H39C H 0.8915 1.1283 0.2023 0.063 Uiso 1 1 calc R U . . .
C40A C 0.9719(7) 0.9488(5) 0.3946(6) 0.0359(13) Uani 0.578(9) 1 d D . P B 1
C41A C 0.8790(6) 0.9549(4) 0.4070(5) 0.0407(14) Uani 0.578(9) 1 d D . P B 1
C42A C 0.8357(6) 0.8852(5) 0.4233(4) 0.0516(16) Uani 0.578(9) 1 d D . P B 1
H42A H 0.7712 0.8889 0.4305 0.062 Uiso 0.578(9) 1 calc R U P B 1
C43A C 0.8831(7) 0.8126(4) 0.4291(4) 0.0555(19) Uani 0.578(9) 1 d D . P B 1
C44A C 0.9774(6) 0.8087(4) 0.4207(4) 0.0529(16) Uani 0.578(9) 1 d D . P B 1
H44A H 1.0130 0.7590 0.4273 0.064 Uiso 0.578(9) 1 calc R U P B 1
C45A C 1.0239(6) 0.8755(4) 0.4026(4) 0.0445(15) Uani 0.578(9) 1 d D . P B 1
C46A C 0.8241(6) 1.0342(4) 0.4029(4) 0.0549(16) Uani 0.578(9) 1 d D . P B 1
H46A H 0.8306 1.0642 0.3680 0.082 Uiso 0.578(9) 1 calc R U P B 1
H46B H 0.8540 1.0655 0.4394 0.082 Uiso 0.578(9) 1 calc R U P B 1
H46C H 0.7520 1.0245 0.3988 0.082 Uiso 0.578(9) 1 calc R U P B 1
C47A C 0.8291(8) 0.7382(4) 0.4420(4) 0.077(2) Uani 0.578(9) 1 d D . P B 1
H47A H 0.7687 0.7541 0.4536 0.116 Uiso 0.578(9) 1 calc R U P B 1
H47B H 0.8752 0.7077 0.4747 0.116 Uiso 0.578(9) 1 calc R U P B 1
H47C H 0.8086 0.7046 0.4059 0.116 Uiso 0.578(9) 1 calc R U P B 1
C48A C 1.1273(6) 0.8661(6) 0.3927(5) 0.0568(13) Uani 0.578(9) 1 d D . P B 1
H48A H 1.1208 0.8706 0.3498 0.085 Uiso 0.578(9) 1 calc R U P B 1
H48B H 1.1555 0.8134 0.4073 0.085 Uiso 0.578(9) 1 calc R U P B 1
H48C H 1.1729 0.9083 0.4146 0.085 Uiso 0.578(9) 1 calc R U P B 1
C40B C 0.9934(9) 0.9386(6) 0.3930(7) 0.0339(19) Uani 0.422(9) 1 d D . P B 2
C41B C 0.9053(9) 0.9385(5) 0.4099(8) 0.048(2) Uani 0.422(9) 1 d D . P B 2
C42B C 0.8695(10) 0.8652(6) 0.4268(6) 0.061(3) Uani 0.422(9) 1 d D . P B 2
H42B H 0.8078 0.8652 0.4376 0.073 Uiso 0.422(9) 1 calc R U P B 2
C43B C 0.9200(11) 0.7950(6) 0.4282(6) 0.061(3) Uani 0.422(9) 1 d D . P B 2
C44B C 1.0094(9) 0.7966(5) 0.4132(5) 0.054(2) Uani 0.422(9) 1 d D . P B 2
H44B H 1.0465 0.7481 0.4150 0.065 Uiso 0.422(9) 1 calc R U P B 2
C45B C 1.0483(8) 0.8673(5) 0.3953(6) 0.045(2) Uani 0.422(9) 1 d D . P B 2
C46B C 0.8495(9) 1.0146(6) 0.4171(6) 0.0549(16) Uani 0.422(9) 1 d D . P B 2
H46D H 0.8552 1.0540 0.3870 0.082 Uiso 0.422(9) 1 calc R U P B 2
H46E H 0.8797 1.0368 0.4573 0.082 Uiso 0.422(9) 1 calc R U P B 2
H46F H 0.7776 1.0023 0.4118 0.082 Uiso 0.422(9) 1 calc R U P B 2
C47B C 0.8780(10) 0.7166(6) 0.4439(6) 0.077(2) Uani 0.422(9) 1 d D . P B 2
H47D H 0.8185 0.7275 0.4580 0.116 Uiso 0.422(9) 1 calc R U P B 2
H47E H 0.9303 0.6893 0.4756 0.116 Uiso 0.422(9) 1 calc R U P B 2
H47F H 0.8578 0.6822 0.4082 0.116 Uiso 0.422(9) 1 calc R U P B 2
C48B C 1.1478(9) 0.8676(9) 0.3799(6) 0.0568(13) Uani 0.422(9) 1 d D . P B 2
H48D H 1.1349 0.8777 0.3369 0.085 Uiso 0.422(9) 1 calc R U P B 2
H48E H 1.1813 0.8154 0.3901 0.085 Uiso 0.422(9) 1 calc R U P B 2
H48F H 1.1918 0.9100 0.4028 0.085 Uiso 0.422(9) 1 calc R U P B 2
O1 O 0.7440(9) 0.9718(6) 0.2588(9) 0.039(2) Uani 0.579(8) 1 d D . P C 1
C49 C 0.6536(10) 0.9423(5) 0.2731(9) 0.046(3) Uani 0.579(8) 1 d D . P C 1
H49A H 0.6708 0.9230 0.3150 0.056 Uiso 0.579(8) 1 calc R U P C 1
H49B H 0.6215 0.8979 0.2459 0.056 Uiso 0.579(8) 1 calc R U P C 1
C50 C 0.5839(8) 1.0146(5) 0.2640(7) 0.057(3) Uani 0.579(8) 1 d D . P C 1
H50A H 0.5424 1.0134 0.2924 0.068 Uiso 0.579(8) 1 calc R U P C 1
H50B H 0.5378 1.0157 0.2225 0.068 Uiso 0.579(8) 1 calc R U P C 1
C51 C 0.6536(4) 1.0875(2) 0.2756(3) 0.067(2) Uani 0.579(8) 1 d D . P C 1
H51A H 0.6192 1.1351 0.2533 0.080 Uiso 0.579(8) 1 calc R U P C 1
H51B H 0.6781 1.1003 0.3189 0.080 Uiso 0.579(8) 1 calc R U P C 1
C52 C 0.7398(4) 1.0591(4) 0.2520(3) 0.0482(15) Uani 0.579(8) 1 d D . P C 1
H52A H 0.7266 1.0740 0.2093 0.058 Uiso 0.579(8) 1 calc R U P C 1
H52B H 0.8049 1.0836 0.2752 0.058 Uiso 0.579(8) 1 calc R U P C 1
O1B O 0.7408(12) 0.9750(7) 0.2541(13) 0.042(4) Uani 0.421(8) 1 d D . P C 2
C49B C 0.6501(14) 0.9488(7) 0.2698(14) 0.046(5) Uani 0.421(8) 1 d D . P C 2
H49C H 0.6685 0.9258 0.3107 0.055 Uiso 0.421(8) 1 calc R U P C 2
H49D H 0.6121 0.9081 0.2410 0.055 Uiso 0.421(8) 1 calc R U P C 2
C50B C 0.5880(10) 1.0248(8) 0.2664(10) 0.058(4) Uani 0.421(8) 1 d D . P C 2
H50C H 0.6066 1.0531 0.3054 0.070 Uiso 0.421(8) 1 calc R U P C 2
H50D H 0.5143 1.0125 0.2547 0.070 Uiso 0.421(8) 1 calc R U P C 2
C51B C 0.6148(4) 1.0751(3) 0.2186(4) 0.058(2) Uani 0.421(8) 1 d D . P C 2
H51C H 0.5709 1.0612 0.1781 0.070 Uiso 0.421(8) 1 calc R U P C 2
H51D H 0.6077 1.1332 0.2257 0.070 Uiso 0.421(8) 1 calc R U P C 2
C52B C 0.7243(5) 1.0536(5) 0.2253(4) 0.0394(15) Uani 0.421(8) 1 d D . P C 2
H52C H 0.7369 1.0513 0.1856 0.047 Uiso 0.421(8) 1 calc R U P C 2
H52D H 0.7705 1.0940 0.2503 0.047 Uiso 0.421(8) 1 calc R U P C 2
C53A C 0.9836(8) 0.4938(4) 0.0764(4) 0.101(3) Uani 0.396(3) 1 d G . P D 1
H53A H 1.0112 0.5401 0.0991 0.122 Uiso 0.396(3) 1 calc R U P D 1
C54A C 0.8951(8) 0.4999(5) 0.0289(5) 0.111(3) Uani 0.396(3) 1 d G . P D 1
H54A H 0.8623 0.5504 0.0191 0.133 Uiso 0.396(3) 1 calc R U P D 1
C55A C 0.8548(6) 0.4320(7) -0.0043(4) 0.0916(13) Uani 0.396(3) 1 d G . P D 1
H55A H 0.7943 0.4362 -0.0368 0.110 Uiso 0.396(3) 1 calc R U P D 1
C56A C 0.9028(7) 0.3581(5) 0.0100(5) 0.101(3) Uani 0.396(3) 1 d G . P D 1
H56A H 0.8752 0.3118 -0.0127 0.122 Uiso 0.396(3) 1 calc R U P D 1
C57A C 0.9912(6) 0.3520(4) 0.0575(5) 0.111(3) Uani 0.396(3) 1 d G . P D 1
H57A H 1.0240 0.3015 0.0673 0.133 Uiso 0.396(3) 1 calc R U P D 1
C58A C 1.0316(5) 0.4199(6) 0.0907(3) 0.0916(13) Uani 0.396(3) 1 d G . P D 1
H58A H 1.0920 0.4157 0.1232 0.110 Uiso 0.396(3) 1 calc R U P D 1
C53B C 0.9828(8) 0.4318(7) 0.1107(4) 0.0743(15) Uani 0.211(3) 1 d G . P E 2
H53B H 1.0212 0.4482 0.1497 0.089 Uiso 0.211(3) 1 calc R U P E 2
C54B C 0.9335(10) 0.4888(6) 0.0687(6) 0.0662(13) Uani 0.211(3) 1 d G . P E 2
H54B H 0.9383 0.5442 0.0791 0.079 Uiso 0.211(3) 1 calc R U P E 2
C55B C 0.8772(11) 0.4648(9) 0.0116(5) 0.0916(13) Uani 0.211(3) 1 d G . P E 2
H55B H 0.8435 0.5038 -0.0170 0.110 Uiso 0.211(3) 1 calc R U P E 2
C56B C 0.8701(9) 0.3838(10) -0.0035(5) 0.0743(15) Uani 0.211(3) 1 d G . P E 2
H56B H 0.8316 0.3675 -0.0425 0.089 Uiso 0.211(3) 1 calc R U P E 2
C57B C 0.9194(9) 0.3268(7) 0.0385(6) 0.0662(13) Uani 0.211(3) 1 d G . P E 2
H57B H 0.9145 0.2714 0.0281 0.079 Uiso 0.211(3) 1 calc R U P E 2
C58B C 0.9757(9) 0.3508(6) 0.0956(5) 0.0916(13) Uani 0.211(3) 1 d G . P E 2
H58B H 1.0093 0.3118 0.1242 0.110 Uiso 0.211(3) 1 calc R U P E 2
C53C C 0.9921(5) 0.4557(5) 0.0897(3) 0.0743(15) Uani 0.393(3) 1 d G . P F 3
H53C H 1.0311 0.4870 0.1224 0.089 Uiso 0.393(3) 1 calc R U P F 3
C54C C 0.9108(6) 0.4902(4) 0.0468(4) 0.0662(13) Uani 0.393(3) 1 d G . P F 3
H54C H 0.8942 0.5451 0.0501 0.079 Uiso 0.393(3) 1 calc R U P F 3
C55C C 0.8537(6) 0.4444(5) -0.0010(3) 0.0916(13) Uani 0.393(3) 1 d G . P F 3
H55C H 0.7981 0.4680 -0.0304 0.110 Uiso 0.393(3) 1 calc R U P F 3
C56C C 0.8779(5) 0.3640(5) -0.0059(3) 0.0743(15) Uani 0.393(3) 1 d G . P F 3
H56C H 0.8389 0.3327 -0.0386 0.089 Uiso 0.393(3) 1 calc R U P F 3
C57C C 0.9592(5) 0.3295(4) 0.0371(3) 0.0662(13) Uani 0.393(3) 1 d G . P F 3
H57C H 0.9757 0.2746 0.0338 0.079 Uiso 0.393(3) 1 calc R U P F 3
C58C C 1.0163(4) 0.3754(6) 0.0849(3) 0.0916(13) Uani 0.393(3) 1 d G . P F 3
H58C H 1.0719 0.3518 0.1142 0.110 Uiso 0.393(3) 1 calc R U P F 3


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

# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 N1 1.9633(13) . ?
Sb1 N2 1.9713(13) . ?
Sb1 Mg1 3.0330(5) . ?
Cl1 Mg1 2.2834(7) . ?
Mg1 O1 1.992(7) . ?
Mg1 O1B 2.030(8) . ?
Mg1 N1 2.0797(14) . ?
Mg1 N2 2.0921(15) . ?
N1 C1B 1.363(11) . ?
N1 C1A 1.422(8) . ?
N2 C25 1.395(2) . ?
C1A C2A 1.414(4) . ?
C1A C6A 1.423(5) . ?
C2A C3A 1.396(5) . ?
C2A C7A 1.486(5) . ?
C3A C4A 1.367(6) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.376(6) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.387(5) . ?
C5A H5A 0.9500 . ?
C6A C16 1.573(8) . ?
C7A C12A 1.408(5) . ?
C7A C8A 1.411(6) . ?
C8A C9A 1.397(5) . ?
C8A C13A 1.509(6) . ?
C9A C10A 1.383(7) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.362(8) . ?
C10A C14A 1.527(6) . ?
C11A C12A 1.390(7) . ?
C11A H11A 0.9500 . ?
C12A C15A 1.512(7) . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C1B C2B 1.407(6) . ?
C1B C6B 1.427(6) . ?
C2B C3B 1.399(6) . ?
C2B C7B 1.487(6) . ?
C3B C4B 1.363(7) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.374(7) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.388(6) . ?
C5B H5B 0.9500 . ?
C6B C16 1.401(11) . ?
C7B C8B 1.410(7) . ?
C7B C12B 1.410(6) . ?
C8B C9B 1.398(6) . ?
C8B C13B 1.510(6) . ?
C9B C10B 1.384(7) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.365(9) . ?
C10B C14B 1.527(7) . ?
C11B C12B 1.383(7) . ?
C11B H11B 0.9500 . ?
C12B C15B 1.505(8) . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16 C21 1.403(3) . ?
C16 C17 1.407(3) . ?
C17 C18 1.394(3) . ?
C17 C22 1.500(3) . ?
C18 C19 1.383(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.391(3) . ?
C19 C23 1.502(3) . ?
C20 C21 1.392(3) . ?
C20 H20 0.9500 . ?
C21 C24 1.508(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C30 1.418(2) . ?
C25 C26 1.423(2) . ?
C26 C27 1.391(2) . ?
C26 C31 1.493(2) . ?
C27 C28 1.385(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.373(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.388(3) . ?
C29 H29 0.9500 . ?
C30 C40B 1.497(9) . ?
C30 C40A 1.509(7) . ?
C31 C36 1.405(2) . ?
C31 C32 1.409(2) . ?
C32 C33 1.389(3) . ?
C32 C37 1.500(3) . ?
C33 C34 1.375(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.387(3) . ?
C34 C38 1.512(3) . ?
C35 C36 1.395(3) . ?
C35 H35 0.9500 . ?
C36 C39 1.504(2) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40A C41A 1.389(6) . ?
C40A C45A 1.398(6) . ?
C41A C42A 1.405(6) . ?
C41A C46A 1.510(6) . ?
C42A C43A 1.361(8) . ?
C42A H42A 0.9500 . ?
C43A C44A 1.366(8) . ?
C43A C47A 1.516(6) . ?
C44A C45A 1.406(6) . ?
C44A H44A 0.9500 . ?
C45A C48A 1.510(7) . ?
C46A H46A 0.9800 . ?
C46A H46B 0.9800 . ?
C46A H46C 0.9800 . ?
C47A H47A 0.9800 . ?
C47A H47B 0.9800 . ?
C47A H47C 0.9800 . ?
C48A H48A 0.9800 . ?
C48A H48B 0.9800 . ?
C48A H48C 0.9800 . ?
C40B C41B 1.375(7) . ?
C40B C45B 1.399(7) . ?
C41B C42B 1.412(7) . ?
C41B C46B 1.515(8) . ?
C42B C43B 1.354(9) . ?
C42B H42B 0.9500 . ?
C43B C44B 1.369(9) . ?
C43B C47B 1.514(7) . ?
C44B C45B 1.403(7) . ?
C44B H44B 0.9500 . ?
C45B C48B 1.508(8) . ?
C46B H46D 0.9800 . ?
C46B H46E 0.9800 . ?
C46B H46F 0.9800 . ?
C47B H47D 0.9800 . ?
C47B H47E 0.9800 . ?
C47B H47F 0.9800 . ?
C48B H48D 0.9800 . ?
C48B H48E 0.9800 . ?
C48B H48F 0.9800 . ?
O1 C52 1.460(7) . ?
O1 C49 1.460(5) . ?
C49 C50 1.514(6) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.520(11) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.515(5) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
O1B C52B 1.458(8) . ?
O1B C49B 1.459(6) . ?
C49B C50B 1.515(7) . ?
C49B H49C 0.9900 . ?
C49B H49D 0.9900 . ?
C50B C51B 1.520(11) . ?
C50B H50C 0.9900 . ?
C50B H50D 0.9900 . ?
C51B C52B 1.508(6) . ?
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 . ?
C53C C54C 1.3900 . ?
C53C C58C 1.3900 . ?
C53C H53C 0.9500 . ?
C54C C55C 1.3900 . ?
C54C H54C 0.9500 . ?
C55C C56C 1.3900 . ?
C55C H55C 0.9500 . ?
C56C C57C 1.3900 . ?
C56C H56C 0.9500 . ?
C57C C58C 1.3900 . ?
C57C H57C 0.9500 . ?
C58C H58C 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Sb1 N2 85.97(6) . . ?
N1 Sb1 Mg1 42.87(4) . . ?
N2 Sb1 Mg1 43.26(4) . . ?
O1 Mg1 N1 123.4(5) . . ?
O1B Mg1 N1 120.2(7) . . ?
O1 Mg1 N2 105.6(4) . . ?
O1B Mg1 N2 105.4(5) . . ?
N1 Mg1 N2 80.04(5) . . ?
O1 Mg1 Cl1 100.3(2) . . ?
O1B Mg1 Cl1 102.0(3) . . ?
N1 Mg1 Cl1 108.98(5) . . ?
N2 Mg1 Cl1 141.16(5) . . ?
O1 Mg1 Sb1 124.9(2) . . ?
O1B Mg1 Sb1 122.7(3) . . ?
N1 Mg1 Sb1 39.96(4) . . ?
N2 Mg1 Sb1 40.22(4) . . ?
Cl1 Mg1 Sb1 133.83(3) . . ?
C1B N1 Sb1 125.9(5) . . ?
C1A N1 Sb1 122.9(3) . . ?
C1B N1 Mg1 129.6(5) . . ?
C1A N1 Mg1 138.0(3) . . ?
Sb1 N1 Mg1 97.17(6) . . ?
C25 N2 Sb1 125.93(11) . . ?
C25 N2 Mg1 137.42(11) . . ?
Sb1 N2 Mg1 96.52(6) . . ?
C2A C1A N1 119.6(6) . . ?
C2A C1A C6A 117.5(5) . . ?
N1 C1A C6A 122.4(5) . . ?
C3A C2A C1A 119.2(5) . . ?
C3A C2A C7A 118.5(5) . . ?
C1A C2A C7A 122.0(5) . . ?
C4A C3A C2A 122.6(5) . . ?
C4A C3A H3A 118.7 . . ?
C2A C3A H3A 118.7 . . ?
C3A C4A C5A 118.8(5) . . ?
C3A C4A H4A 120.6 . . ?
C5A C4A H4A 120.6 . . ?
C4A C5A C6A 121.0(5) . . ?
C4A C5A H5A 119.5 . . ?
C6A C5A H5A 119.5 . . ?
C5A C6A C1A 120.7(5) . . ?
C5A C6A C16 120.7(6) . . ?
C1A C6A C16 118.6(6) . . ?
C12A C7A C8A 117.4(5) . . ?
C12A C7A C2A 121.8(6) . . ?
C8A C7A C2A 120.8(5) . . ?
C9A C8A C7A 119.6(5) . . ?
C9A C8A C13A 118.0(5) . . ?
C7A C8A C13A 122.2(5) . . ?
C10A C9A C8A 122.2(5) . . ?
C10A C9A H9A 118.9 . . ?
C8A C9A H9A 118.9 . . ?
C11A C10A C9A 117.7(5) . . ?
C11A C10A C14A 122.2(5) . . ?
C9A C10A C14A 120.1(6) . . ?
C10A C11A C12A 122.5(5) . . ?
C10A C11A H11A 118.7 . . ?
C12A C11A H11A 118.7 . . ?
C11A C12A C7A 120.1(5) . . ?
C11A C12A C15A 119.1(6) . . ?
C7A C12A C15A 120.7(5) . . ?
C8A C13A H13A 109.5 . . ?
C8A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C8A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C10A C14A H14A 109.5 . . ?
C10A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C10A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C12A C15A H15A 109.5 . . ?
C12A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C12A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
N1 C1B C2B 119.3(8) . . ?
N1 C1B C6B 122.8(8) . . ?
C2B C1B C6B 117.5(6) . . ?
C3B C2B C1B 120.6(6) . . ?
C3B C2B C7B 116.5(7) . . ?
C1B C2B C7B 122.9(7) . . ?
C4B C3B C2B 120.8(7) . . ?
C4B C3B H3B 119.6 . . ?
C2B C3B H3B 119.6 . . ?
C3B C4B C5B 119.4(7) . . ?
C3B C4B H4B 120.3 . . ?
C5B C4B H4B 120.3 . . ?
C4B C5B C6B 122.2(7) . . ?
C4B C5B H5B 118.9 . . ?
C6B C5B H5B 118.9 . . ?
C5B C6B C16 116.8(8) . . ?
C5B C6B C1B 119.0(7) . . ?
C16 C6B C1B 123.9(9) . . ?
C8B C7B C12B 118.9(6) . . ?
C8B C7B C2B 119.7(7) . . ?
C12B C7B C2B 118.9(7) . . ?
C9B C8B C7B 119.0(6) . . ?
C9B C8B C13B 118.0(7) . . ?
C7B C8B C13B 122.9(6) . . ?
C10B C9B C8B 121.3(6) . . ?
C10B C9B H9B 119.3 . . ?
C8B C9B H9B 119.3 . . ?
C11B C10B C9B 118.6(5) . . ?
C11B C10B C14B 121.0(6) . . ?
C9B C10B C14B 120.4(7) . . ?
C10B C11B C12B 122.7(6) . . ?
C10B C11B H11B 118.6 . . ?
C12B C11B H11B 118.6 . . ?
C11B C12B C7B 118.8(6) . . ?
C11B C12B C15B 120.8(7) . . ?
C7B C12B C15B 120.3(7) . . ?
C8B C13B H13D 109.5 . . ?
C8B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C8B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C10B C14B H14D 109.5 . . ?
C10B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C10B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C12B C15B H15D 109.5 . . ?
C12B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C12B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C6B C16 C21 114.7(6) . . ?
C6B C16 C17 125.8(6) . . ?
C21 C16 C17 119.54(18) . . ?
C21 C16 C6A 125.6(4) . . ?
C17 C16 C6A 114.8(4) . . ?
C18 C17 C16 118.9(2) . . ?
C18 C17 C22 119.45(18) . . ?
C16 C17 C22 121.56(19) . . ?
C19 C18 C17 122.24(18) . . ?
C19 C18 H18 118.9 . . ?
C17 C18 H18 118.9 . . ?
C18 C19 C20 118.20(19) . . ?
C18 C19 C23 120.78(18) . . ?
C20 C19 C23 121.0(2) . . ?
C19 C20 C21 121.5(2) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C20 C21 C16 119.59(17) . . ?
C20 C21 C24 120.0(2) . . ?
C16 C21 C24 120.42(19) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C25 C30 118.99(15) . . ?
N2 C25 C26 123.69(15) . . ?
C30 C25 C26 117.32(15) . . ?
C27 C26 C25 120.21(16) . . ?
C27 C26 C31 118.43(15) . . ?
C25 C26 C31 121.21(15) . . ?
C28 C27 C26 121.33(18) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C29 C28 C27 118.93(18) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C28 C29 C30 121.79(18) . . ?
C28 C29 H29 119.1 . . ?
C30 C29 H29 119.1 . . ?
C29 C30 C25 120.31(18) . . ?
C29 C30 C40B 120.7(6) . . ?
C25 C30 C40B 118.1(6) . . ?
C29 C30 C40A 116.7(5) . . ?
C25 C30 C40A 122.9(5) . . ?
C36 C31 C32 119.64(16) . . ?
C36 C31 C26 121.81(14) . . ?
C32 C31 C26 118.50(16) . . ?
C33 C32 C31 119.07(17) . . ?
C33 C32 C37 120.06(16) . . ?
C31 C32 C37 120.85(17) . . ?
C34 C33 C32 122.30(17) . . ?
C34 C33 H33 118.9 . . ?
C32 C33 H33 118.9 . . ?
C33 C34 C35 118.06(17) . . ?
C33 C34 C38 121.13(19) . . ?
C35 C34 C38 120.8(2) . . ?
C34 C35 C36 122.33(19) . . ?
C34 C35 H35 118.8 . . ?
C36 C35 H35 118.8 . . ?
C35 C36 C31 118.58(16) . . ?
C35 C36 C39 120.05(17) . . ?
C31 C36 C39 121.36(16) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41A C40A C45A 120.0(5) . . ?
C41A C40A C30 123.8(5) . . ?
C45A C40A C30 116.0(5) . . ?
C40A C41A C42A 118.7(5) . . ?
C40A C41A C46A 121.5(5) . . ?
C42A C41A C46A 119.7(5) . . ?
C43A C42A C41A 122.2(5) . . ?
C43A C42A H42A 118.9 . . ?
C41A C42A H42A 118.9 . . ?
C42A C43A C44A 118.3(5) . . ?
C42A C43A C47A 119.9(7) . . ?
C44A C43A C47A 121.8(7) . . ?
C43A C44A C45A 122.4(6) . . ?
C43A C44A H44A 118.8 . . ?
C45A C44A H44A 118.8 . . ?
C40A C45A C44A 118.2(6) . . ?
C40A C45A C48A 122.4(5) . . ?
C44A C45A C48A 119.4(6) . . ?
C41A C46A H46A 109.5 . . ?
C41A C46A H46B 109.5 . . ?
H46A C46A H46B 109.5 . . ?
C41A C46A H46C 109.5 . . ?
H46A C46A H46C 109.5 . . ?
H46B C46A H46C 109.5 . . ?
C43A C47A H47A 109.5 . . ?
C43A C47A H47B 109.5 . . ?
H47A C47A H47B 109.5 . . ?
C43A C47A H47C 109.5 . . ?
H47A C47A H47C 109.5 . . ?
H47B C47A H47C 109.5 . . ?
C45A C48A H48A 109.5 . . ?
C45A C48A H48B 109.5 . . ?
H48A C48A H48B 109.5 . . ?
C45A C48A H48C 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
C41B C40B C45B 119.8(6) . . ?
C41B C40B C30 115.2(6) . . ?
C45B C40B C30 124.8(6) . . ?
C40B C41B C42B 119.0(7) . . ?
C40B C41B C46B 123.0(7) . . ?
C42B C41B C46B 117.6(7) . . ?
C43B C42B C41B 122.4(7) . . ?
C43B C42B H42B 118.8 . . ?
C41B C42B H42B 118.8 . . ?
C42B C43B C44B 117.8(6) . . ?
C42B C43B C47B 121.4(8) . . ?
C44B C43B C47B 120.7(9) . . ?
C43B C44B C45B 122.5(7) . . ?
C43B C44B H44B 118.7 . . ?
C45B C44B H44B 118.7 . . ?
C40B C45B C44B 118.4(7) . . ?
C40B C45B C48B 120.1(7) . . ?
C44B C45B C48B 121.4(7) . . ?
C41B C46B H46D 109.5 . . ?
C41B C46B H46E 109.5 . . ?
H46D C46B H46E 109.5 . . ?
C41B C46B H46F 109.5 . . ?
H46D C46B H46F 109.5 . . ?
H46E C46B H46F 109.5 . . ?
C43B C47B H47D 109.5 . . ?
C43B C47B H47E 109.5 . . ?
H47D C47B H47E 109.5 . . ?
C43B C47B H47F 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
C45B C48B H48D 109.5 . . ?
C45B C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
C45B C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
C52 O1 C49 110.5(5) . . ?
C52 O1 Mg1 125.4(5) . . ?
C49 O1 Mg1 124.1(6) . . ?
O1 C49 C50 104.2(5) . . ?
O1 C49 H49A 110.9 . . ?
C50 C49 H49A 110.9 . . ?
O1 C49 H49B 110.9 . . ?
C50 C49 H49B 110.9 . . ?
H49A C49 H49B 108.9 . . ?
C49 C50 C51 105.6(7) . . ?
C49 C50 H50A 110.6 . . ?
C51 C50 H50A 110.6 . . ?
C49 C50 H50B 110.6 . . ?
C51 C50 H50B 110.6 . . ?
H50A C50 H50B 108.7 . . ?
C52 C51 C50 101.8(4) . . ?
C52 C51 H51A 111.4 . . ?
C50 C51 H51A 111.4 . . ?
C52 C51 H51B 111.4 . . ?
C50 C51 H51B 111.4 . . ?
H51A C51 H51B 109.3 . . ?
O1 C52 C51 106.4(4) . . ?
O1 C52 H52A 110.5 . . ?
C51 C52 H52A 110.5 . . ?
O1 C52 H52B 110.5 . . ?
C51 C52 H52B 110.5 . . ?
H52A C52 H52B 108.6 . . ?
C52B O1B C49B 110.6(7) . . ?
C52B O1B Mg1 123.3(7) . . ?
C49B O1B Mg1 124.5(7) . . ?
O1B C49B C50B 104.2(6) . . ?
O1B C49B H49C 110.9 . . ?
C50B C49B H49C 110.9 . . ?
O1B C49B H49D 110.9 . . ?
C50B C49B H49D 110.9 . . ?
H49C C49B H49D 108.9 . . ?
C49B C50B C51B 104.3(9) . . ?
C49B C50B H50C 110.9 . . ?
C51B C50B H50C 110.9 . . ?
C49B C50B H50D 110.9 . . ?
C51B C50B H50D 110.9 . . ?
H50C C50B H50D 108.9 . . ?
C52B C51B C50B 103.8(6) . . ?
C52B C51B H51C 111.0 . . ?
C50B C51B H51C 111.0 . . ?
C52B C51B H51D 111.0 . . ?
C50B C51B H51D 111.0 . . ?
H51C C51B H51D 109.0 . . ?
O1B C52B C51B 106.2(5) . . ?
O1B C52B H52C 110.5 . . ?
C51B C52B H52C 110.5 . . ?
O1B C52B H52D 110.5 . . ?
C51B C52B H52D 110.5 . . ?
H52C C52B H52D 108.7 . . ?
C54A C53A C58A 120.0 . . ?
C54A C53A H53A 120.0 . . ?
C58A C53A H53A 120.0 . . ?
C53A C54A C55A 120.0 . . ?
C53A C54A H54A 120.0 . . ?
C55A C54A H54A 120.0 . . ?
C56A C55A C54A 120.0 . . ?
C56A C55A H55A 120.0 . . ?
C54A C55A H55A 120.0 . . ?
C55A C56A C57A 120.0 . . ?
C55A C56A H56A 120.0 . . ?
C57A C56A H56A 120.0 . . ?
C56A C57A C58A 120.0 . . ?
C56A C57A H57A 120.0 . . ?
C58A 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 . . ?
C54C C53C C58C 120.0 . . ?
C54C C53C H53C 120.0 . . ?
C58C C53C H53C 120.0 . . ?
C53C C54C C55C 120.0 . . ?
C53C C54C H54C 120.0 . . ?
C55C C54C H54C 120.0 . . ?
C56C C55C C54C 120.0 . . ?
C56C C55C H55C 120.0 . . ?
C54C C55C H55C 120.0 . . ?
C55C C56C C57C 120.0 . . ?
C55C C56C H56C 120.0 . . ?
C57C C56C H56C 120.0 . . ?
C58C C57C C56C 120.0 . . ?
C58C C57C H57C 120.0 . . ?
C56C C57C H57C 120.0 . . ?
C57C C58C C53C 120.0 . . ?
C57C C58C H58C 120.0 . . ?
C53C C58C H58C 120.0 . . ?

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
_geom_torsion_publ_flag
C1B N1 C1A C2A 106(4) . . . . ?
Sb1 N1 C1A C2A -146.0(6) . . . . ?
Mg1 N1 C1A C2A 53.7(9) . . . . ?
C1B N1 C1A C6A -65(3) . . . . ?
Sb1 N1 C1A C6A 43.2(9) . . . . ?
Mg1 N1 C1A C6A -117.1(7) . . . . ?
N1 C1A C2A C3A -170.4(7) . . . . ?
C6A C1A C2A C3A 0.9(12) . . . . ?
N1 C1A C2A C7A 15.3(12) . . . . ?
C6A C1A C2A C7A -173.4(8) . . . . ?
C1A C2A C3A C4A 2.6(13) . . . . ?
C7A C2A C3A C4A 177.1(7) . . . . ?
C2A C3A C4A C5A -4.1(12) . . . . ?
C3A C4A C5A C6A 2.0(13) . . . . ?
C4A C5A C6A C1A 1.5(13) . . . . ?
C4A C5A C6A C16 -179.7(7) . . . . ?
C2A C1A C6A C5A -2.9(13) . . . . ?
N1 C1A C6A C5A 168.1(7) . . . . ?
C2A C1A C6A C16 178.3(7) . . . . ?
N1 C1A C6A C16 -10.7(11) . . . . ?
C3A C2A C7A C12A 68.0(13) . . . . ?
C1A C2A C7A C12A -117.6(11) . . . . ?
C3A C2A C7A C8A -113.4(10) . . . . ?
C1A C2A C7A C8A 60.9(13) . . . . ?
C12A C7A C8A C9A -6.8(14) . . . . ?
C2A C7A C8A C9A 174.6(7) . . . . ?
C12A C7A C8A C13A 177.8(8) . . . . ?
C2A C7A C8A C13A -0.8(13) . . . . ?
C7A C8A C9A C10A 2.2(11) . . . . ?
C13A C8A C9A C10A 177.9(6) . . . . ?
C8A C9A C10A C11A 1.6(10) . . . . ?
C8A C9A C10A C14A -178.9(6) . . . . ?
C9A C10A C11A C12A -0.6(11) . . . . ?
C14A C10A C11A C12A 179.9(7) . . . . ?
C10A C11A C12A C7A -4.2(13) . . . . ?
C10A C11A C12A C15A 179.6(9) . . . . ?
C8A C7A C12A C11A 7.7(15) . . . . ?
C2A C7A C12A C11A -173.7(8) . . . . ?
C8A C7A C12A C15A -176.1(10) . . . . ?
C2A C7A C12A C15A 2.5(15) . . . . ?
C1A N1 C1B C2B -66(3) . . . . ?
Sb1 N1 C1B C2B -146.7(9) . . . . ?
Mg1 N1 C1B C2B 70.3(12) . . . . ?
C1A N1 C1B C6B 106(4) . . . . ?
Sb1 N1 C1B C6B 25.9(13) . . . . ?
Mg1 N1 C1B C6B -117.2(10) . . . . ?
N1 C1B C2B C3B -179.3(10) . . . . ?
C6B C1B C2B C3B 7.8(19) . . . . ?
N1 C1B C2B C7B -0.3(17) . . . . ?
C6B C1B C2B C7B -173.2(12) . . . . ?
C1B C2B C3B C4B -3.0(19) . . . . ?
C7B C2B C3B C4B 177.9(11) . . . . ?
C2B C3B C4B C5B -1.2(18) . . . . ?
C3B C4B C5B C6B 0(2) . . . . ?
C4B C5B C6B C16 -168.5(11) . . . . ?
C4B C5B C6B C1B 5(2) . . . . ?
N1 C1B C6B C5B 178.8(11) . . . . ?
C2B C1B C6B C5B -8.6(19) . . . . ?
N1 C1B C6B C16 -8.5(19) . . . . ?
C2B C1B C6B C16 164.1(12) . . . . ?
C3B C2B C7B C8B -104.6(14) . . . . ?
C1B C2B C7B C8B 76.3(18) . . . . ?
C3B C2B C7B C12B 57.2(18) . . . . ?
C1B C2B C7B C12B -121.9(15) . . . . ?
C12B C7B C8B C9B 8.9(19) . . . . ?
C2B C7B C8B C9B 170.8(9) . . . . ?
C12B C7B C8B C13B -174.6(11) . . . . ?
C2B C7B C8B C13B -12.8(18) . . . . ?
C7B C8B C9B C10B -4.5(14) . . . . ?
C13B C8B C9B C10B 178.8(7) . . . . ?
C8B C9B C10B C11B 0.0(10) . . . . ?
C8B C9B C10B C14B -179.7(7) . . . . ?
C9B C10B C11B C12B -0.1(12) . . . . ?
C14B C10B C11B C12B 179.7(8) . . . . ?
C10B C11B C12B C7B 4.6(16) . . . . ?
C10B C11B C12B C15B -178.8(11) . . . . ?
C8B C7B C12B C11B -9(2) . . . . ?
C2B C7B C12B C11B -170.9(10) . . . . ?
C8B C7B C12B C15B 174.4(13) . . . . ?
C2B C7B C12B C15B 12.4(19) . . . . ?
C5B C6B C16 C21 -103.5(11) . . . . ?
C1B C6B C16 C21 83.6(13) . . . . ?
C5B C6B C16 C17 77.8(12) . . . . ?
C1B C6B C16 C17 -95.1(12) . . . . ?
C5B C6B C16 C6A 80(4) . . . . ?
C1B C6B C16 C6A -93(5) . . . . ?
C5A C6A C16 C6B -98(4) . . . . ?
C1A C6A C16 C6B 81(4) . . . . ?
C5A C6A C16 C21 -101.6(8) . . . . ?
C1A C6A C16 C21 77.2(9) . . . . ?
C5A C6A C16 C17 80.3(8) . . . . ?
C1A C6A C16 C17 -100.9(7) . . . . ?
C6B C16 C17 C18 177.5(6) . . . . ?
C21 C16 C17 C18 -1.2(3) . . . . ?
C6A C16 C17 C18 177.0(4) . . . . ?
C6B C16 C17 C22 1.1(7) . . . . ?
C21 C16 C17 C22 -177.51(19) . . . . ?
C6A C16 C17 C22 0.7(4) . . . . ?
C16 C17 C18 C19 -0.4(3) . . . . ?
C22 C17 C18 C19 176.0(2) . . . . ?
C17 C18 C19 C20 1.0(3) . . . . ?
C17 C18 C19 C23 -179.79(19) . . . . ?
C18 C19 C20 C21 -0.1(3) . . . . ?
C23 C19 C20 C21 -179.3(2) . . . . ?
C19 C20 C21 C16 -1.4(3) . . . . ?
C19 C20 C21 C24 179.2(2) . . . . ?
C6B C16 C21 C20 -176.7(6) . . . . ?
C17 C16 C21 C20 2.1(3) . . . . ?
C6A C16 C21 C20 -175.9(4) . . . . ?
C6B C16 C21 C24 2.6(6) . . . . ?
C17 C16 C21 C24 -178.61(18) . . . . ?
C6A C16 C21 C24 3.4(5) . . . . ?
Sb1 N2 C25 C30 -154.06(13) . . . . ?
Mg1 N2 C25 C30 31.2(3) . . . . ?
Sb1 N2 C25 C26 27.0(2) . . . . ?
Mg1 N2 C25 C26 -147.76(14) . . . . ?
N2 C25 C26 C27 175.88(16) . . . . ?
C30 C25 C26 C27 -3.1(2) . . . . ?
N2 C25 C26 C31 -8.6(2) . . . . ?
C30 C25 C26 C31 172.49(16) . . . . ?
C25 C26 C27 C28 0.5(3) . . . . ?
C31 C26 C27 C28 -175.24(17) . . . . ?
C26 C27 C28 C29 1.8(3) . . . . ?
C27 C28 C29 C30 -1.3(3) . . . . ?
C28 C29 C30 C25 -1.4(3) . . . . ?
C28 C29 C30 C40B 167.5(5) . . . . ?
C28 C29 C30 C40A -177.9(4) . . . . ?
N2 C25 C30 C29 -175.45(17) . . . . ?
C26 C25 C30 C29 3.6(3) . . . . ?
N2 C25 C30 C40B 15.4(5) . . . . ?
C26 C25 C30 C40B -165.6(5) . . . . ?
N2 C25 C30 C40A 0.8(4) . . . . ?
C26 C25 C30 C40A 179.8(4) . . . . ?
C27 C26 C31 C36 -102.2(2) . . . . ?
C25 C26 C31 C36 82.2(2) . . . . ?
C27 C26 C31 C32 80.2(2) . . . . ?
C25 C26 C31 C32 -95.43(19) . . . . ?
C36 C31 C32 C33 -1.8(3) . . . . ?
C26 C31 C32 C33 175.89(16) . . . . ?
C36 C31 C32 C37 179.84(17) . . . . ?
C26 C31 C32 C37 -2.5(2) . . . . ?
C31 C32 C33 C34 0.3(3) . . . . ?
C37 C32 C33 C34 178.63(19) . . . . ?
C32 C33 C34 C35 1.0(3) . . . . ?
C32 C33 C34 C38 -178.8(2) . . . . ?
C33 C34 C35 C36 -0.7(3) . . . . ?
C38 C34 C35 C36 179.0(2) . . . . ?
C34 C35 C36 C31 -0.8(3) . . . . ?
C34 C35 C36 C39 -179.62(19) . . . . ?
C32 C31 C36 C35 2.0(3) . . . . ?
C26 C31 C36 C35 -175.57(17) . . . . ?
C32 C31 C36 C39 -179.15(17) . . . . ?
C26 C31 C36 C39 3.2(3) . . . . ?
C29 C30 C40A C41A 68.8(12) . . . . ?
C25 C30 C40A C41A -107.6(10) . . . . ?
C40B C30 C40A C41A 180(100) . . . . ?
C29 C30 C40A C45A -105.7(9) . . . . ?
C25 C30 C40A C45A 77.9(11) . . . . ?
C40B C30 C40A C45A 5(4) . . . . ?
C45A C40A C41A C42A -4.5(17) . . . . ?
C30 C40A C41A C42A -178.8(10) . . . . ?
C45A C40A C41A C46A 175.8(10) . . . . ?
C30 C40A C41A C46A 1.5(17) . . . . ?
C40A C41A C42A C43A 2.0(16) . . . . ?
C46A C41A C42A C43A -178.3(9) . . . . ?
C41A C42A C43A C44A 2.3(16) . . . . ?
C41A C42A C43A C47A -175.1(9) . . . . ?
C42A C43A C44A C45A -4.1(15) . . . . ?
C47A C43A C44A C45A 173.1(9) . . . . ?
C41A C40A C45A C44A 2.7(17) . . . . ?
C30 C40A C45A C44A 177.5(8) . . . . ?
C41A C40A C45A C48A -177.0(10) . . . . ?
C30 C40A C45A C48A -2.3(15) . . . . ?
C43A C44A C45A C40A 1.7(15) . . . . ?
C43A C44A C45A C48A -178.6(9) . . . . ?
C29 C30 C40B C41B 71.9(14) . . . . ?
C25 C30 C40B C41B -119.0(12) . . . . ?
C40A C30 C40B C41B -4(4) . . . . ?
C29 C30 C40B C45B -103.2(13) . . . . ?
C25 C30 C40B C45B 65.9(15) . . . . ?
C40A C30 C40B C45B -180(100) . . . . ?
C45B C40B C41B C42B -3(2) . . . . ?
C30 C40B C41B C42B -178.1(13) . . . . ?
C45B C40B C41B C46B 171.1(14) . . . . ?
C30 C40B C41B C46B -4(2) . . . . ?
C40B C41B C42B C43B 1(2) . . . . ?
C46B C41B C42B C43B -172.8(14) . . . . ?
C41B C42B C43B C44B 1(2) . . . . ?
C41B C42B C43B C47B -177.3(14) . . . . ?
C42B C43B C44B C45B -2(2) . . . . ?
C47B C43B C44B C45B 176.5(12) . . . . ?
C41B C40B C45B C44B 2(2) . . . . ?
C30 C40B C45B C44B 176.9(11) . . . . ?
C41B C40B C45B C48B -176.8(14) . . . . ?
C30 C40B C45B C48B -2(2) . . . . ?
C43B C44B C45B C40B 0(2) . . . . ?
C43B C44B C45B C48B 179.0(13) . . . . ?
C52 O1 C49 C50 10(2) . . . . ?
Mg1 O1 C49 C50 -172.9(14) . . . . ?
O1 C49 C50 C51 -27.6(18) . . . . ?
C49 C50 C51 C52 34.2(12) . . . . ?
C49 O1 C52 C51 11.9(18) . . . . ?
Mg1 O1 C52 C51 -165.4(12) . . . . ?
C50 C51 C52 O1 -28.1(11) . . . . ?
C52B O1B C49B C50B -16(3) . . . . ?
Mg1 O1B C49B C50B 177.6(19) . . . . ?
O1B C49B C50B C51B 30(3) . . . . ?
C49B C50B C51B C52B -32.8(18) . . . . ?
C49B O1B C52B C51B -4(2) . . . . ?
Mg1 O1B C52B C51B 162.0(15) . . . . ?
C50B C51B C52B O1B 22.9(16) . . . . ?
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 . . . . ?
C58C C53C C54C C55C 0.0 . . . . ?
C53C C54C C55C C56C 0.0 . . . . ?
C54C C55C C56C C57C 0.0 . . . . ?
C55C C56C C57C C58C 0.0 . . . . ?
C56C C57C C58C C53C 0.0 . . . . ?
C54C C53C C58C C57C 0.0 . . . . ?

_refine_diff_density_max         1.116
_refine_diff_density_min         -0.882
_refine_diff_density_rms         0.064

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_ah066b_2
_database_code_depnum_ccdc_archive 'CCDC 1059324'
_audit_update_record             
;
2015-04-13 deposited with the CCDC.
2015-06-12 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2013

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

# CHEMICAL DATA

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_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

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'

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

# CRYSTAL DATA

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.7359(12)
_cell_length_b                   16.6363(10)
_cell_length_c                   23.257(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.645(3)
_cell_angle_gamma                90
_cell_volume                     5091.9(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9980
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      26.92

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_F_000             2184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    3.568
_shelx_estimated_absorpt_T_min   0.494
_shelx_estimated_absorpt_T_max   0.674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6596
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

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

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex Kappa II-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            106709
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.354
_diffrn_reflns_theta_max         32.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             18429
_reflns_number_gt                13294
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  SHELXL-2013

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

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms were positioned geometrically and refined using a 
 riding model, with C---H = 0.98 (methyl groups), 0.99Å (methylene groups), 
 1.00Å (methine groups) or 0.95 Å (aryl CH) and with Uiso(H) = 
 1.5 times Ueq(C) (methyl groups) or with Uiso(H) = 1.2 times 
 Ueq(C) (methylene  groups, aryl CH, methine groups).
 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0308P)²+4.7251P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18429
_refine_ls_number_parameters     638
_refine_ls_number_restraints     69
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0377
_refine_ls_wR_factor_ref         0.0818
_refine_ls_wR_factor_gt          0.0726
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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

# ATOMIC COORDINATES AND DISPLACEMENT 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_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


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

# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
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_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
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_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
_geom_torsion_publ_flag
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 . . . . ?

_refine_diff_density_max         1.894
_refine_diff_density_min         -1.846
_refine_diff_density_rms         0.097

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_ah223a
_database_code_depnum_ccdc_archive 'CCDC 1059325'
_audit_update_record             
;
2015-04-13 deposited with the CCDC.
2015-06-12 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2013

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

# CHEMICAL DATA

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H50 Bi Cl2 N2 Sb'
_chemical_formula_sum            'C48 H50 Bi Cl2 N2 Sb'
_chemical_formula_weight         1056.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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'

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

# CRYSTAL DATA

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_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'
'-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                   14.6206(12)
_cell_length_b                   15.5222(12)
_cell_length_c                   18.7038(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4244.7(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8381
_cell_measurement_theta_min      2.79
_cell_measurement_theta_max      29.27

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_F_000             2080
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    4.938
_shelx_estimated_absorpt_T_min   0.438
_shelx_estimated_absorpt_T_max   0.724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5751
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

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

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex Kappa II-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38840
_diffrn_reflns_av_unetI/netI     0.0573
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.842
_diffrn_reflns_theta_max         32.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7633
_reflns_number_gt                4974
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  SHELXL-2013

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

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms were positioned geometrically and refined using a 
 riding model, with C---H = 0.98 (methyl groups), 0.99Å (methylene groups), 
 1.00Å (methine groups) or 0.95 Å (aryl CH) and with Uiso(H) = 
 1.5 times Ueq(C) (methyl groups) or with Uiso(H) = 1.2 times 
 Ueq(C) (methylene  groups, aryl CH, methine groups). Torsion angles 
 of all methyl groups were allowed to refine.
 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0216P)²+1.8962P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7633
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0342
_refine_ls_wR_factor_ref         0.0692
_refine_ls_wR_factor_gt          0.0596
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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

# ATOMIC COORDINATES AND DISPLACEMENT 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_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 0.90091(14) 0.43947(12) 0.48485(13) 0.01975(15) Uani 0.5 1 d . . P . .
Cl1 Cl 0.9866(11) 0.3033(14) 0.4480(11) 0.0357(13) Uani 0.5 1 d . . P . .
Sb1 Sb 0.9108(3) 0.4474(2) 0.4870(2) 0.01975(15) Uani 0.5 1 d . . P . .
Cl2 Cl 0.9851(13) 0.3130(14) 0.4521(12) 0.044(3) Uani 0.5 1 d . . P . .
N1 N 1.00353(15) 0.47176(14) 0.56628(11) 0.0188(5) Uani 1 1 d . . . . .
C1 C 1.0131(2) 0.42687(15) 0.63138(13) 0.0188(6) Uani 1 1 d . . . . .
C2 C 0.9373(2) 0.38514(15) 0.66292(14) 0.0199(6) Uani 1 1 d . . . . .
C3 C 0.9496(2) 0.33596(17) 0.72462(14) 0.0263(6) Uani 1 1 d . . . . .
H3 H 0.8983 0.3074 0.7449 0.032 Uiso 1 1 calc R U . . .
C4 C 1.0339(2) 0.32749(18) 0.75704(14) 0.0285(7) Uani 1 1 d . . . . .
H4 H 1.0416 0.2910 0.7974 0.034 Uiso 1 1 calc R U . . .
C5 C 1.1064(2) 0.37315(17) 0.72950(14) 0.0245(6) Uani 1 1 d . . . . .
H5 H 1.1643 0.3695 0.7524 0.029 Uiso 1 1 calc R U . . .
C6 C 1.0970(2) 0.42471(15) 0.66873(14) 0.0204(6) Uani 1 1 d . . . . .
C7 C 0.84275(19) 0.39593(16) 0.63480(13) 0.0203(6) Uani 1 1 d . . . . .
C8 C 0.7986(2) 0.47680(17) 0.64106(14) 0.0239(6) Uani 1 1 d . . . . .
C9 C 0.7094(2) 0.48505(18) 0.61812(15) 0.0278(7) Uani 1 1 d . . . . .
H9 H 0.6811 0.5400 0.6207 0.033 Uiso 1 1 calc R U . . .
C10 C 0.6593(2) 0.41637(19) 0.59137(15) 0.0288(7) Uani 1 1 d . . . . .
C11 C 0.7024(2) 0.33704(18) 0.58611(14) 0.0265(6) Uani 1 1 d . . . . .
H11 H 0.6695 0.2894 0.5673 0.032 Uiso 1 1 calc R U . . .
C12 C 0.7929(2) 0.32544(16) 0.60782(13) 0.0223(6) Uani 1 1 d . . . . .
C13 C 0.8468(2) 0.55326(17) 0.67356(17) 0.0310(7) Uani 1 1 d . . . . .
H13A H 0.8923 0.5754 0.6398 0.047 Uiso 1 1 calc R U . . .
H13B H 0.8774 0.5356 0.7178 0.047 Uiso 1 1 calc R U . . .
H13C H 0.8020 0.5984 0.6842 0.047 Uiso 1 1 calc R U . . .
C14 C 0.5597(2) 0.4278(2) 0.57347(19) 0.0394(8) Uani 1 1 d . . . . .
H14A H 0.5520 0.4794 0.5439 0.059 Uiso 1 1 calc R U . . .
H14B H 0.5245 0.4342 0.6177 0.059 Uiso 1 1 calc R U . . .
H14C H 0.5378 0.3772 0.5472 0.059 Uiso 1 1 calc R U . . .
C15 C 0.8360(2) 0.23698(17) 0.60081(16) 0.0313(7) Uani 1 1 d . . . . .
H15A H 0.8949 0.2420 0.5761 0.047 Uiso 1 1 calc R U . . .
H15B H 0.7953 0.1993 0.5733 0.047 Uiso 1 1 calc R U . . .
H15C H 0.8456 0.2124 0.6485 0.047 Uiso 1 1 calc R U . . .
C16 C 1.1747(2) 0.48320(16) 0.64971(13) 0.0203(6) Uani 1 1 d . . . . .
C17 C 1.2504(2) 0.45455(17) 0.61036(15) 0.0244(6) Uani 1 1 d . . . . .
C18 C 1.3226(2) 0.51113(19) 0.59755(16) 0.0290(7) Uani 1 1 d . . . . .
H18 H 1.3734 0.4918 0.5702 0.035 Uiso 1 1 calc R U . . .
C19 C 1.3223(2) 0.59513(19) 0.62367(16) 0.0302(7) Uani 1 1 d . . . . .
C20 C 1.2469(2) 0.62209(17) 0.66193(15) 0.0271(7) Uani 1 1 d . . . . .
H20 H 1.2452 0.6797 0.6790 0.032 Uiso 1 1 calc R U . . .
C21 C 1.1730(2) 0.56803(16) 0.67662(14) 0.0233(6) Uani 1 1 d . . . . .
C22 C 1.2532(2) 0.36403(19) 0.58092(19) 0.0400(8) Uani 1 1 d . . . . .
H22A H 1.2008 0.3550 0.5491 0.060 Uiso 1 1 calc R U . . .
H22B H 1.2504 0.3227 0.6204 0.060 Uiso 1 1 calc R U . . .
H22C H 1.3101 0.3556 0.5541 0.060 Uiso 1 1 calc R U . . .
C23 C 1.4031(2) 0.6542(2) 0.6113(2) 0.0457(9) Uani 1 1 d . . . . .
H23A H 1.4583 0.6196 0.6035 0.069 Uiso 1 1 calc R U . . .
H23B H 1.4117 0.6912 0.6532 0.069 Uiso 1 1 calc R U . . .
H23C H 1.3915 0.6901 0.5691 0.069 Uiso 1 1 calc R U . . .
C24 C 1.0952(2) 0.59977(18) 0.72171(16) 0.0296(7) Uani 1 1 d . . . . .
H24A H 1.1109 0.6561 0.7419 0.044 Uiso 1 1 calc R U . . .
H24B H 1.0838 0.5588 0.7606 0.044 Uiso 1 1 calc R U . . .
H24C H 1.0402 0.6051 0.6922 0.044 Uiso 1 1 calc R U . . .


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

# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 N1 2.183(3) 5_766 ?
Bi1 N1 2.196(3) . ?
Bi1 Cl2 2.40(2) . ?
Bi1 Cl1 2.55(2) . ?
Bi1 Sb1 3.3079(15) 5_766 ?
Bi1 Bi1 3.500(3) 5_766 ?
Cl1 Sb1 2.60(2) . ?
Sb1 N1 2.034(4) 5_766 ?
Sb1 N1 2.045(4) . ?
Sb1 Cl2 2.44(2) . ?
Sb1 Sb1 3.116(6) 5_766 ?
Sb1 Bi1 3.3079(15) 5_766 ?
N1 C1 1.410(3) . ?
N1 Sb1 2.034(4) 5_766 ?
N1 Bi1 2.183(3) 5_766 ?
C1 C2 1.412(4) . ?
C1 C6 1.412(4) . ?
C2 C3 1.395(4) . ?
C2 C7 1.489(4) . ?
C3 C4 1.380(4) . ?
C4 C5 1.375(4) . ?
C5 C6 1.397(4) . ?
C6 C16 1.497(4) . ?
C7 C12 1.408(4) . ?
C7 C8 1.416(4) . ?
C8 C9 1.379(4) . ?
C8 C13 1.508(4) . ?
C9 C10 1.387(4) . ?
C10 C11 1.386(4) . ?
C10 C14 1.505(5) . ?
C11 C12 1.396(4) . ?
C12 C15 1.516(4) . ?
C16 C17 1.401(4) . ?
C16 C21 1.410(3) . ?
C17 C18 1.394(4) . ?
C17 C22 1.510(4) . ?
C18 C19 1.392(4) . ?
C19 C20 1.379(4) . ?
C19 C23 1.513(4) . ?
C20 C21 1.395(4) . ?
C21 C24 1.499(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
N1 Bi1 N1 73.89(10) 5_766 . ?
N1 Bi1 Cl2 94.4(5) 5_766 . ?
N1 Bi1 Cl2 90.8(5) . . ?
N1 Bi1 Cl1 95.2(4) 5_766 . ?
N1 Bi1 Cl1 92.4(4) . . ?
Cl2 Bi1 Cl1 1.7(9) . . ?
N1 Bi1 Sb1 37.05(11) 5_766 5_766 ?
N1 Bi1 Sb1 36.84(10) . 5_766 ?
Cl2 Bi1 Sb1 92.8(5) . 5_766 ?
Cl1 Bi1 Sb1 94.3(4) . 5_766 ?
N1 Bi1 Bi1 37.07(7) 5_766 5_766 ?
N1 Bi1 Bi1 36.82(7) . 5_766 ?
Cl2 Bi1 Bi1 93.2(5) . 5_766 ?
Cl1 Bi1 Bi1 94.7(4) . 5_766 ?
Sb1 Bi1 Bi1 0.44(11) 5_766 5_766 ?
Bi1 Cl1 Sb1 4.17(11) . . ?
N1 Sb1 N1 80.36(14) 5_766 . ?
N1 Sb1 Cl2 97.0(5) 5_766 . ?
N1 Sb1 Cl2 93.3(5) . . ?
N1 Sb1 Cl1 97.5(4) 5_766 . ?
N1 Sb1 Cl1 94.6(5) . . ?
Cl2 Sb1 Cl1 1.4(9) . . ?
N1 Sb1 Sb1 40.31(10) 5_766 5_766 ?
N1 Sb1 Sb1 40.06(11) . 5_766 ?
Cl2 Sb1 Sb1 96.7(5) . 5_766 ?
Cl1 Sb1 Sb1 97.9(4) . 5_766 ?
N1 Sb1 Bi1 40.34(10) 5_766 5_766 ?
N1 Sb1 Bi1 40.03(10) . 5_766 ?
Cl2 Sb1 Bi1 97.2(5) . 5_766 ?
Cl1 Sb1 Bi1 98.4(4) . 5_766 ?
Sb1 Sb1 Bi1 0.50(12) 5_766 5_766 ?
Bi1 Cl2 Sb1 4.47(12) . . ?
C1 N1 Sb1 131.8(2) . 5_766 ?
C1 N1 Sb1 126.9(2) . . ?
Sb1 N1 Sb1 99.63(14) 5_766 . ?
C1 N1 Bi1 128.83(19) . 5_766 ?
Sb1 N1 Bi1 3.37(17) 5_766 5_766 ?
Sb1 N1 Bi1 102.92(17) . 5_766 ?
C1 N1 Bi1 123.63(17) . . ?
Sb1 N1 Bi1 102.82(17) 5_766 . ?
Sb1 N1 Bi1 3.27(16) . . ?
Bi1 N1 Bi1 106.11(10) 5_766 . ?
N1 C1 C2 120.7(2) . . ?
N1 C1 C6 121.7(2) . . ?
C2 C1 C6 117.6(2) . . ?
C3 C2 C1 119.7(3) . . ?
C3 C2 C7 118.2(2) . . ?
C1 C2 C7 122.0(2) . . ?
C4 C3 C2 122.0(3) . . ?
C5 C4 C3 118.3(2) . . ?
C4 C5 C6 121.6(3) . . ?
C5 C6 C1 120.1(3) . . ?
C5 C6 C16 117.8(2) . . ?
C1 C6 C16 121.8(2) . . ?
C12 C7 C8 118.8(3) . . ?
C12 C7 C2 121.3(2) . . ?
C8 C7 C2 119.6(2) . . ?
C9 C8 C7 119.2(3) . . ?
C9 C8 C13 119.6(3) . . ?
C7 C8 C13 121.2(3) . . ?
C8 C9 C10 122.7(3) . . ?
C11 C10 C9 117.9(3) . . ?
C11 C10 C14 121.9(3) . . ?
C9 C10 C14 120.0(3) . . ?
C10 C11 C12 121.6(3) . . ?
C11 C12 C7 119.7(2) . . ?
C11 C12 C15 119.0(2) . . ?
C7 C12 C15 121.3(3) . . ?
C17 C16 C21 119.9(3) . . ?
C17 C16 C6 122.1(2) . . ?
C21 C16 C6 117.9(3) . . ?
C18 C17 C16 119.2(3) . . ?
C18 C17 C22 120.2(3) . . ?
C16 C17 C22 120.5(3) . . ?
C19 C18 C17 121.8(3) . . ?
C20 C19 C18 117.9(3) . . ?
C20 C19 C23 121.3(3) . . ?
C18 C19 C23 120.8(3) . . ?
C19 C20 C21 122.6(3) . . ?
C20 C21 C16 118.5(3) . . ?
C20 C21 C24 120.0(2) . . ?
C16 C21 C24 121.4(3) . . ?

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
_geom_torsion_publ_flag
Sb1 N1 C1 C2 169.7(2) 5_766 . . . ?
Sb1 N1 C1 C2 -27.9(4) . . . . ?
Bi1 N1 C1 C2 167.72(19) 5_766 . . . ?
Bi1 N1 C1 C2 -27.9(3) . . . . ?
Sb1 N1 C1 C6 -7.8(4) 5_766 . . . ?
Sb1 N1 C1 C6 154.7(2) . . . . ?
Bi1 N1 C1 C6 -9.7(4) 5_766 . . . ?
Bi1 N1 C1 C6 154.7(2) . . . . ?
N1 C1 C2 C3 175.4(2) . . . . ?
C6 C1 C2 C3 -7.0(4) . . . . ?
N1 C1 C2 C7 -8.2(4) . . . . ?
C6 C1 C2 C7 169.4(2) . . . . ?
C1 C2 C3 C4 1.0(4) . . . . ?
C7 C2 C3 C4 -175.5(2) . . . . ?
C2 C3 C4 C5 3.7(4) . . . . ?
C3 C4 C5 C6 -2.3(4) . . . . ?
C4 C5 C6 C1 -3.9(4) . . . . ?
C4 C5 C6 C16 170.1(2) . . . . ?
N1 C1 C6 C5 -174.1(2) . . . . ?
C2 C1 C6 C5 8.4(4) . . . . ?
N1 C1 C6 C16 12.3(4) . . . . ?
C2 C1 C6 C16 -165.3(2) . . . . ?
C3 C2 C7 C12 -65.8(3) . . . . ?
C1 C2 C7 C12 117.7(3) . . . . ?
C3 C2 C7 C8 108.4(3) . . . . ?
C1 C2 C7 C8 -68.0(3) . . . . ?
C12 C7 C8 C9 -2.4(4) . . . . ?
C2 C7 C8 C9 -176.8(2) . . . . ?
C12 C7 C8 C13 176.4(2) . . . . ?
C2 C7 C8 C13 2.0(4) . . . . ?
C7 C8 C9 C10 2.5(4) . . . . ?
C13 C8 C9 C10 -176.4(3) . . . . ?
C8 C9 C10 C11 -1.7(4) . . . . ?
C8 C9 C10 C14 174.4(3) . . . . ?
C9 C10 C11 C12 0.9(4) . . . . ?
C14 C10 C11 C12 -175.1(3) . . . . ?
C10 C11 C12 C7 -1.0(4) . . . . ?
C10 C11 C12 C15 179.9(3) . . . . ?
C8 C7 C12 C11 1.7(4) . . . . ?
C2 C7 C12 C11 176.0(2) . . . . ?
C8 C7 C12 C15 -179.2(2) . . . . ?
C2 C7 C12 C15 -4.9(4) . . . . ?
C5 C6 C16 C17 83.9(3) . . . . ?
C1 C6 C16 C17 -102.3(3) . . . . ?
C5 C6 C16 C21 -92.1(3) . . . . ?
C1 C6 C16 C21 81.7(3) . . . . ?
C21 C16 C17 C18 -0.9(4) . . . . ?
C6 C16 C17 C18 -176.8(2) . . . . ?
C21 C16 C17 C22 -179.8(3) . . . . ?
C6 C16 C17 C22 4.4(4) . . . . ?
C16 C17 C18 C19 1.0(4) . . . . ?
C22 C17 C18 C19 179.8(3) . . . . ?
C17 C18 C19 C20 -1.3(4) . . . . ?
C17 C18 C19 C23 177.8(3) . . . . ?
C18 C19 C20 C21 1.6(4) . . . . ?
C23 C19 C20 C21 -177.4(3) . . . . ?
C19 C20 C21 C16 -1.6(4) . . . . ?
C19 C20 C21 C24 176.8(3) . . . . ?
C17 C16 C21 C20 1.2(4) . . . . ?
C6 C16 C21 C20 177.2(2) . . . . ?
C17 C16 C21 C24 -177.2(3) . . . . ?
C6 C16 C21 C24 -1.2(4) . . . . ?

_refine_diff_density_max         0.737
_refine_diff_density_min         -0.833
_refine_diff_density_rms         0.125

_shelxl_version_number           2013-4

