#------------------------------------------------------------------------------
#$Date: 2015-07-04 13:36:47 +0300 (Sat, 04 Jul 2015) $
#$Revision: 140008 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/74/7117427.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7117427
loop_
_publ_author_name
'Alexander Hinz'
'Axel Schulz'
'Alexander Villinger'
_publ_section_title
;
 Accessing heavy allyl-analogous [(TerN)2E]- (E = Sb, Bi) ions and their
 reactivity towards ECl3
;
_journal_name_full               Chem.Commun.
_journal_page_first              11437
_journal_paper_doi               10.1039/C5cc04355G
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C52 H58 Cl Mg N2 O Sb, C6 H6'
_chemical_formula_sum            'C58 H64 Cl Mg N2 O Sb'
_chemical_formula_weight         986.62
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-04-13 deposited with the CCDC.
2015-06-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.733(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7235(5)
_cell_length_b                   16.6434(6)
_cell_length_c                   23.2770(8)
_cell_measurement_reflns_used    9789
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      31.12
_cell_measurement_theta_min      2.45
_cell_volume                     5091.5(3)
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_collection       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  SHELXL-2013
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Apex Kappa II-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_laue_measured_fraction_full 0.997
_diffrn_reflns_laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            132273
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.499
_diffrn_reflns_theta_min         2.733
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_T_max  0.7473
_exptl_absorpt_correction_T_min  0.6935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_description       block
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.116
_refine_diff_density_min         -0.882
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     802
_refine_ls_number_reflns         18410
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0430P)²+2.1805P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0975
_reflns_Friedel_coverage         0.000
_reflns_friedel_fraction_full    .
_reflns_friedel_fraction_max     .
_reflns_number_gt                13723
_reflns_number_total             18410
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc04355g2.cif
_cod_data_source_block           ah205a
_cod_database_code               7117427
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.815
_shelx_estimated_absorpt_t_max   0.909
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
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
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 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_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C1B N1 C1A C2A 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 . . . .
