#------------------------------------------------------------------------------
#$Date: 2022-02-04 21:36:58 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272664 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/91/7709129.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_7709129
loop_
_publ_author_name
'Nag, Ekta'
'Kulkarni, Aditya'
'Gorantla, Sai Manoj N. V. T.'
'Graw, Nico'
'Francis, Maria'
'Herbst-Irmer, Regine'
'Stalke, Dietmar'
'Roesky, Herbert W.'
'Mondal, Kartik Chandra'
'Roy, Sudipta'
_publ_section_title
;
 Fluorescent organo-antimony compounds as precursors for syntheses of
 redox-active trimeric and dimeric alkali metal antimonides: an insight
 into electron transfer reduction processes.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1791
_journal_page_last               1805
_journal_paper_doi               10.1039/d1dt03398k
_journal_volume                  51
_journal_year                    2022
_chemical_formula_moiety         '2(C24 H48 Cl3 Mg2 O6), Br3.42 Cl4.58 Sb2'
_chemical_formula_sum            'C48 H96 Br3.42 Cl10.58 Mg4 O12 Sb2'
_chemical_formula_weight         1854.25
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-04-16 deposited with the CCDC.	2021-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                97.01(2)
_cell_angle_beta                 107.72(2)
_cell_angle_gamma                98.91(2)
_cell_formula_units_Z            1
_cell_length_a                   11.492(2)
_cell_length_b                   12.810(2)
_cell_length_c                   13.501(3)
_cell_measurement_reflns_used    9910
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.4225
_cell_measurement_theta_min      2.2625
_cell_volume                     1839.9(7)
_computing_cell_refinement       'SAINT V8.34A'
_computing_data_collection       'APEX2 v2012.2'
_computing_data_reduction        'SAINT V8.34A'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            68068
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         20.589
_diffrn_reflns_theta_min         1.291
_diffrn_source                   'INCOATEC Microsource'
_exptl_absorpt_coefficient_mu    1.623
_exptl_absorpt_correction_T_max  0.7445
_exptl_absorpt_correction_T_min  0.6772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_description       block
_exptl_crystal_F_000             930
_exptl_crystal_size_max          0.261
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.123
_refine_diff_density_max         0.834
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         7593
_refine_ls_number_restraints     1741
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0261
_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)+(0.0284P)²+1.4841P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0573
_refine_ls_wR_factor_ref         0.0633
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6137
_reflns_number_total             7593
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03398k2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7709128--7709133.cif.'
_cod_original_cell_volume        1839.9(6)
_cod_database_code               7709129
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.677
_shelx_estimated_absorpt_t_max   0.825
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.32621(2) 1.01101(2) 0.88517(2) 0.02192(6) Uani 1 1 d D . . . .
Cl1 Cl 0.4278(4) 1.1871(3) 0.8889(3) 0.0270(4) Uani 0.891(2) 1 d D . P A 1
Cl2 Cl 0.1430(3) 1.0809(4) 0.9119(2) 0.0248(5) Uani 0.842(2) 1 d D . P A 1
Br3 Br 0.22764(18) 0.9742(2) 0.68028(16) 0.0314(3) Uani 0.672(2) 1 d D . P A 1
Br4 Br 0.54857(15) 0.94252(14) 0.87162(8) 0.0255(2) Uani 0.769(2) 1 d . . P A 1
Br1 Br 0.4328(14) 1.1984(10) 0.8740(11) 0.0270(4) Uani 0.109(2) 1 d D . P A 2
Br2 Br 0.1265(8) 1.0800(9) 0.8888(6) 0.0248(5) Uani 0.158(2) 1 d D . P A 2
Cl3 Cl 0.2460(11) 0.9708(13) 0.6902(9) 0.0314(3) Uani 0.328(2) 1 d D . P A 2
Cl4 Cl 0.5597(14) 0.9452(13) 0.8913(9) 0.0255(2) Uani 0.231(2) 1 d . . P A 2
Mg1 Mg 0.84894(7) 0.62783(7) 0.78135(6) 0.01482(18) Uani 1 1 d D . . . .
Mg2 Mg 0.78099(8) 0.41004(7) 0.62032(6) 0.01829(19) Uani 1 1 d D . . . .
Cl5 Cl 0.95570(6) 0.56746(5) 0.65399(5) 0.01941(14) Uani 1 1 d . . . . .
Cl6 Cl 0.83700(6) 0.43782(5) 0.81540(5) 0.01897(14) Uani 1 1 d . . . . .
Cl7 Cl 0.65297(6) 0.55329(5) 0.63216(5) 0.02008(14) Uani 1 1 d . . . . .
O1 O 1.01950(15) 0.69079(13) 0.89498(13) 0.0167(4) Uani 1 1 d D . . . .
C1 C 1.1219(2) 0.6337(2) 0.9259(2) 0.0208(6) Uani 1 1 d D . . . .
H1A H 1.137087 0.598648 0.862728 0.025 Uiso 1 1 calc R U . . .
H1AB H 1.102559 0.578107 0.966621 0.025 Uiso 1 1 calc R U . . .
C2 C 1.2344(2) 0.7185(2) 0.9934(2) 0.0264(6) Uani 1 1 d D . . . .
H2A H 1.282352 0.748741 0.950090 0.032 Uiso 1 1 calc R U . . .
H2AB H 1.290091 0.688946 1.049706 0.032 Uiso 1 1 calc R U . . .
C3 C 1.1761(3) 0.8022(2) 1.0394(2) 0.0274(6) Uani 1 1 d D . . . .
H3A H 1.153533 0.781443 1.100465 0.033 Uiso 1 1 calc R U . . .
H3AB H 1.232980 0.873541 1.061800 0.033 Uiso 1 1 calc R U . . .
C4 C 1.0615(3) 0.8022(2) 0.9475(2) 0.0241(6) Uani 1 1 d D . . . .
H4A H 0.996647 0.827820 0.972557 0.029 Uiso 1 1 calc R U . . .
H4AB H 1.082386 0.848672 0.899321 0.029 Uiso 1 1 calc R U . . .
O2 O 0.76879(15) 0.66043(14) 0.89741(12) 0.0159(4) Uani 1 1 d D . . . .
C5 C 0.8199(2) 0.6366(2) 1.00331(18) 0.0177(5) Uani 1 1 d D . . . .
H5A H 0.864475 0.703502 1.054642 0.021 Uiso 1 1 calc R U . . .
H5AB H 0.879020 0.587853 1.004115 0.021 Uiso 1 1 calc R U . . .
C6 C 0.7087(3) 0.5829(2) 1.0313(2) 0.0273(7) Uani 1 1 d D . . . .
H6A H 0.720218 0.512053 1.050411 0.033 Uiso 1 1 calc R U . . .
H6AB H 0.697853 0.628348 1.091262 0.033 Uiso 1 1 calc R U . . .
C7 C 0.5968(3) 0.5701(2) 0.9314(2) 0.0259(6) Uani 1 1 d D . . . .
H7A H 0.580789 0.499048 0.886049 0.031 Uiso 1 1 calc R U . . .
H7AB H 0.520777 0.579140 0.948620 0.031 Uiso 1 1 calc R U . . .
C8 C 0.6379(2) 0.6598(2) 0.8787(2) 0.0199(6) Uani 1 1 d D . . . .
H8A H 0.590672 0.645143 0.801995 0.024 Uiso 1 1 calc R U . . .
H8AB H 0.625922 0.729346 0.910695 0.024 Uiso 1 1 calc R U . . .
O3 O 0.8469(15) 0.7813(6) 0.7459(10) 0.0184(8) Uani 0.796(12) 1 d D U P B 1
C9 C 0.7609(5) 0.8465(3) 0.7668(4) 0.0212(10) Uani 0.796(12) 1 d D U P B 1
H9A H 0.763982 0.852466 0.841383 0.025 Uiso 0.796(12) 1 calc R U P B 1
H9AB H 0.674307 0.815375 0.720190 0.025 Uiso 0.796(12) 1 calc R U P B 1
C10 C 0.8070(6) 0.9552(3) 0.7431(5) 0.0289(11) Uani 0.796(12) 1 d D U P B 1
H10A H 0.736820 0.991568 0.715921 0.035 Uiso 0.796(12) 1 calc R U P B 1
H10B H 0.868645 1.001991 0.807327 0.035 Uiso 0.796(12) 1 calc R U P B 1
C11 C 0.8669(6) 0.9299(4) 0.6597(4) 0.0295(11) Uani 0.796(12) 1 d D U P B 1
H11A H 0.953040 0.972579 0.681462 0.035 Uiso 0.796(12) 1 calc R U P B 1
H11B H 0.818051 0.946134 0.591250 0.035 Uiso 0.796(12) 1 calc R U P B 1
C12 C 0.8676(6) 0.8093(4) 0.6507(4) 0.0276(12) Uani 0.796(12) 1 d D U P B 1
H12A H 0.800334 0.767724 0.586765 0.033 Uiso 0.796(12) 1 calc R U P B 1
H12B H 0.948695 0.795084 0.647309 0.033 Uiso 0.796(12) 1 calc R U P B 1
O3' O 0.842(6) 0.782(2) 0.747(4) 0.021(2) Uani 0.204(12) 1 d D U P B 2
C9' C 0.797(2) 0.8690(16) 0.7958(14) 0.025(2) Uani 0.204(12) 1 d D U P B 2
H9'A H 0.863507 0.911674 0.859598 0.030 Uiso 0.204(12) 1 calc R U P B 2
H9'B H 0.724351 0.839727 0.816213 0.030 Uiso 0.204(12) 1 calc R U P B 2
C10' C 0.760(2) 0.9371(15) 0.7123(14) 0.028(2) Uani 0.204(12) 1 d D U P B 2
H10C H 0.668535 0.920355 0.677081 0.034 Uiso 0.204(12) 1 calc R U P B 2
H10D H 0.786331 1.014317 0.744341 0.034 Uiso 0.204(12) 1 calc R U P B 2
C11' C 0.824(2) 0.9113(16) 0.6350(15) 0.030(2) Uani 0.204(12) 1 d D U P B 2
H11C H 0.882461 0.975937 0.632976 0.036 Uiso 0.204(12) 1 calc R U P B 2
H11D H 0.762606 0.884994 0.563395 0.036 Uiso 0.204(12) 1 calc R U P B 2
C12' C 0.896(2) 0.8241(18) 0.6716(18) 0.027(2) Uani 0.204(12) 1 d D U P B 2
H12C H 0.884233 0.766810 0.611243 0.032 Uiso 0.204(12) 1 calc R U P B 2
H12D H 0.985849 0.854798 0.705625 0.032 Uiso 0.204(12) 1 calc R U P B 2
O4 O 0.9100(8) 0.3083(8) 0.6240(6) 0.0189(17) Uani 0.664(10) 1 d D U P C 1
C13 C 1.0155(5) 0.3056(5) 0.7171(3) 0.0277(14) Uani 0.664(10) 1 d D U P C 1
H13A H 0.986991 0.263388 0.765100 0.033 Uiso 0.664(10) 1 calc R U P C 1
H13B H 1.056252 0.379295 0.756209 0.033 Uiso 0.664(10) 1 calc R U P C 1
C14 C 1.1049(6) 0.2533(9) 0.6759(6) 0.0294(17) Uani 0.664(10) 1 d D U P C 1
H14A H 1.167658 0.307764 0.663498 0.035 Uiso 0.664(10) 1 calc R U P C 1
H14B H 1.148412 0.210284 0.725831 0.035 Uiso 0.664(10) 1 calc R U P C 1
C15 C 1.0219(6) 0.1835(5) 0.5747(4) 0.0293(14) Uani 0.664(10) 1 d D U P C 1
H15A H 0.980970 0.114825 0.587271 0.035 Uiso 0.664(10) 1 calc R U P C 1
H15B H 1.068874 0.168053 0.525995 0.035 Uiso 0.664(10) 1 calc R U P C 1
C16 C 0.9276(8) 0.2508(7) 0.5314(6) 0.035(2) Uani 0.664(10) 1 d D U P C 1
H16A H 0.959654 0.301780 0.491666 0.042 Uiso 0.664(10) 1 calc R U P C 1
H16B H 0.848070 0.204715 0.483810 0.042 Uiso 0.664(10) 1 calc R U P C 1
O4' O 0.8877(17) 0.2937(17) 0.6139(12) 0.021(3) Uani 0.336(10) 1 d D U P C 2
C13' C 0.9554(12) 0.2486(11) 0.7027(9) 0.034(3) Uani 0.336(10) 1 d D U P C 2
H13C H 0.919871 0.171328 0.694405 0.041 Uiso 0.336(10) 1 calc R U P C 2
H13D H 0.953226 0.286778 0.770219 0.041 Uiso 0.336(10) 1 calc R U P C 2
C14' C 1.0856(13) 0.2651(18) 0.6988(9) 0.029(3) Uani 0.336(10) 1 d D U P C 2
H14C H 1.132677 0.215007 0.736282 0.034 Uiso 0.336(10) 1 calc R U P C 2
H14D H 1.131307 0.339842 0.729804 0.034 Uiso 0.336(10) 1 calc R U P C 2
C15' C 1.0632(11) 0.2408(12) 0.5812(8) 0.031(3) Uani 0.336(10) 1 d D U P C 2
H15C H 1.044905 0.162423 0.554951 0.037 Uiso 0.336(10) 1 calc R U P C 2
H15D H 1.136041 0.274934 0.563741 0.037 Uiso 0.336(10) 1 calc R U P C 2
C16' C 0.9507(13) 0.2894(13) 0.5357(11) 0.025(3) Uani 0.336(10) 1 d D U P C 2
H16C H 0.977181 0.362375 0.522893 0.030 Uiso 0.336(10) 1 calc R U P C 2
H16D H 0.894785 0.244310 0.468071 0.030 Uiso 0.336(10) 1 calc R U P C 2
O5 O 0.7322(4) 0.3963(3) 0.4584(2) 0.0179(8) Uani 0.850(11) 1 d D U P C 1
C17 C 0.7617(5) 0.4881(3) 0.4084(3) 0.0228(10) Uani 0.850(11) 1 d D U P C 1
H17A H 0.852889 0.508911 0.423744 0.027 Uiso 0.850(11) 1 calc R U P C 1
H17B H 0.731619 0.550604 0.434862 0.027 Uiso 0.850(11) 1 calc R U P C 1
C18 C 0.6956(6) 0.4510(5) 0.2907(3) 0.0264(12) Uani 0.850(11) 1 d D U P C 1
H18A H 0.747656 0.479140 0.249640 0.032 Uiso 0.850(11) 1 calc R U P C 1
H18B H 0.614733 0.474150 0.267888 0.032 Uiso 0.850(11) 1 calc R U P C 1
C19 C 0.6766(12) 0.3292(5) 0.2778(5) 0.0247(14) Uani 0.850(11) 1 d D U P C 1
H19A H 0.606713 0.293682 0.213005 0.030 Uiso 0.850(11) 1 calc R U P C 1
H19B H 0.753237 0.303995 0.276015 0.030 Uiso 0.850(11) 1 calc R U P C 1
C20 C 0.6465(11) 0.3097(4) 0.3761(5) 0.0210(11) Uani 0.850(11) 1 d D U P C 1
H20A H 0.558699 0.313404 0.367727 0.025 Uiso 0.850(11) 1 calc R U P C 1
H20B H 0.661016 0.238704 0.392714 0.025 Uiso 0.850(11) 1 calc R U P C 1
O5' O 0.705(3) 0.395(2) 0.4579(11) 0.020(3) Uani 0.150(11) 1 d D U P C 2
C17' C 0.697(3) 0.4831(15) 0.3989(14) 0.021(3) Uani 0.150(11) 1 d D U P C 2
H17C H 0.762277 0.546968 0.438326 0.025 Uiso 0.150(11) 1 calc R U P C 2
H17D H 0.614047 0.503086 0.384836 0.025 Uiso 0.150(11) 1 calc R U P C 2
C18' C 0.715(4) 0.440(3) 0.297(2) 0.022(3) Uani 0.150(11) 1 d D U P C 2
H18C H 0.658626 0.463141 0.236390 0.027 Uiso 0.150(11) 1 calc R U P C 2
H18D H 0.802575 0.465320 0.300068 0.027 Uiso 0.150(11) 1 calc R U P C 2
C19' C 0.686(8) 0.319(3) 0.286(3) 0.023(3) Uani 0.150(11) 1 d D U P C 2
H19C H 0.760574 0.289320 0.284994 0.027 Uiso 0.150(11) 1 calc R U P C 2
H19D H 0.617147 0.286973 0.219837 0.027 Uiso 0.150(11) 1 calc R U P C 2
C20' C 0.650(7) 0.296(2) 0.381(3) 0.021(3) Uani 0.150(11) 1 d D U P C 2
H20C H 0.558134 0.279543 0.362607 0.025 Uiso 0.150(11) 1 calc R U P C 2
H20D H 0.684092 0.235018 0.407966 0.025 Uiso 0.150(11) 1 calc R U P C 2
O6 O 0.6354(19) 0.2799(18) 0.592(4) 0.026(5) Uani 0.314(13) 1 d D U P C 1
C21 C 0.5048(19) 0.2864(16) 0.5645(15) 0.034(4) Uani 0.314(13) 1 d D U P C 1
H21A H 0.458899 0.252273 0.489971 0.041 Uiso 0.314(13) 1 calc R U P C 1
H21B H 0.495833 0.362216 0.574335 0.041 Uiso 0.314(13) 1 calc R U P C 1
C22 C 0.4559(13) 0.2273(13) 0.6381(13) 0.042(3) Uani 0.314(13) 1 d D U P C 1
H22A H 0.366659 0.193046 0.604260 0.050 Uiso 0.314(13) 1 calc R U P C 1
H22B H 0.466604 0.276038 0.704409 0.050 Uiso 0.314(13) 1 calc R U P C 1
C23 C 0.536(2) 0.1439(16) 0.658(2) 0.047(5) Uani 0.314(13) 1 d D U P C 1
H23A H 0.561445 0.137673 0.734070 0.057 Uiso 0.314(13) 1 calc R U P C 1
H23B H 0.489314 0.072961 0.615865 0.057 Uiso 0.314(13) 1 calc R U P C 1
C24 C 0.650(2) 0.179(2) 0.628(3) 0.031(4) Uani 0.314(13) 1 d D U P C 1
H24A H 0.727219 0.189487 0.689634 0.037 Uiso 0.314(13) 1 calc R U P C 1
H24B H 0.654695 0.125108 0.571010 0.037 Uiso 0.314(13) 1 calc R U P C 1
O6' O 0.6362(9) 0.2822(8) 0.6035(16) 0.0242(19) Uani 0.686(13) 1 d D U P C 2
C21' C 0.5116(9) 0.2940(7) 0.6012(8) 0.040(2) Uani 0.686(13) 1 d D U P C 2
H21C H 0.474691 0.334311 0.545563 0.048 Uiso 0.686(13) 1 calc R U P C 2
H21D H 0.513131 0.331613 0.670306 0.048 Uiso 0.686(13) 1 calc R U P C 2
C22' C 0.4399(5) 0.1801(5) 0.5772(7) 0.051(2) Uani 0.686(13) 1 d D U P C 2
H22C H 0.368170 0.175117 0.603671 0.061 Uiso 0.686(13) 1 calc R U P C 2
H22D H 0.408887 0.152183 0.500205 0.061 Uiso 0.686(13) 1 calc R U P C 2
C23' C 0.5331(9) 0.1195(7) 0.6342(9) 0.048(2) Uani 0.686(13) 1 d D U P C 2
H23C H 0.519310 0.046244 0.593796 0.057 Uiso 0.686(13) 1 calc R U P C 2
H23D H 0.527459 0.113998 0.705187 0.057 Uiso 0.686(13) 1 calc R U P C 2
C24' C 0.6575(10) 0.1842(11) 0.6427(13) 0.046(3) Uani 0.686(13) 1 d D U P C 2
H24C H 0.712977 0.201206 0.717287 0.056 Uiso 0.686(13) 1 calc R U P C 2
H24D H 0.697607 0.143103 0.600325 0.056 Uiso 0.686(13) 1 calc R U P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 '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'
O O 0.0056 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0298 0.0220 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.0998 0.0984 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br 0.1811 1.6452 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -1.0547 1.0104 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Sb1 Cl2 90.47(15) . . ?
Cl3 Sb1 Br1 88.4(5) . . ?
Cl3 Sb1 Br2 90.6(3) . . ?
Br1 Sb1 Br2 91.1(4) . . ?
Cl1 Sb1 Br3 92.63(11) . . ?
Cl2 Sb1 Br3 93.13(8) . . ?
Cl1 Sb1 Cl4 86.0(4) . 2_677 ?
Cl3 Sb1 Cl4 174.8(4) . 2_677 ?
Cl2 Sb1 Cl4 87.9(3) . 2_677 ?
Br1 Sb1 Cl4 90.3(5) . 2_677 ?
Br2 Sb1 Cl4 94.6(4) . 2_677 ?
Br3 Sb1 Cl4 178.4(4) . 2_677 ?
Cl1 Sb1 Br4 87.11(11) . . ?
Cl2 Sb1 Br4 175.11(8) . . ?
Br3 Sb1 Br4 91.23(5) . . ?
O1 Mg1 O2 87.50(7) . . ?
O1 Mg1 O3 87.5(5) . . ?
O2 Mg1 O3 91.33(18) . . ?
O1 Mg1 O3' 88(2) . . ?
O2 Mg1 O3' 89.7(7) . . ?
O1 Mg1 Cl7 174.78(6) . . ?
O2 Mg1 Cl7 97.55(6) . . ?
O3 Mg1 Cl7 91.0(5) . . ?
O3' Mg1 Cl7 90(2) . . ?
O1 Mg1 Cl5 90.09(6) . . ?
O2 Mg1 Cl5 171.95(6) . . ?
O3 Mg1 Cl5 96.24(17) . . ?
O3' Mg1 Cl5 97.9(7) . . ?
Cl7 Mg1 Cl5 85.09(4) . . ?
O1 Mg1 Cl6 96.32(6) . . ?
O2 Mg1 Cl6 88.60(6) . . ?
O3 Mg1 Cl6 176.2(5) . . ?
O3' Mg1 Cl6 175.0(18) . . ?
Cl7 Mg1 Cl6 85.19(4) . . ?
Cl5 Mg1 Cl6 84.03(4) . . ?
O1 Mg1 Mg2 125.64(6) . . ?
O2 Mg1 Mg2 125.40(6) . . ?
O3 Mg1 Mg2 127.2(4) . . ?
O3' Mg1 Mg2 127.9(15) . . ?
Cl7 Mg1 Mg2 52.04(3) . . ?
Cl5 Mg1 Mg2 50.97(3) . . ?
Cl6 Mg1 Mg2 50.33(3) . . ?
O5 Mg2 O6 86.7(12) . . ?
O5' Mg2 O4' 94.9(9) . . ?
O5' Mg2 O6' 84.9(9) . . ?
O4' Mg2 O6' 85.6(7) . . ?
O5 Mg2 O4 91.8(2) . . ?
O6 Mg2 O4 91.7(8) . . ?
O5 Mg2 Cl6 176.48(13) . . ?
O5' Mg2 Cl6 169.7(8) . . ?
O6 Mg2 Cl6 95.0(12) . . ?
O4' Mg2 Cl6 94.1(4) . . ?
O6' Mg2 Cl6 90.9(6) . . ?
O4 Mg2 Cl6 91.2(2) . . ?
O5 Mg2 Cl5 93.13(12) . . ?
O5' Mg2 Cl5 98.9(7) . . ?
O6 Mg2 Cl5 179.7(10) . . ?
O4' Mg2 Cl5 95.7(7) . . ?
O6' Mg2 Cl5 175.9(6) . . ?
O4 Mg2 Cl5 88.5(3) . . ?
Cl6 Mg2 Cl5 85.11(4) . . ?
O5 Mg2 Cl7 92.03(13) . . ?
O5' Mg2 Cl7 86.2(8) . . ?
O6 Mg2 Cl7 95.8(8) . . ?
O4' Mg2 Cl7 178.8(5) . . ?
O6' Mg2 Cl7 94.7(4) . . ?
O4 Mg2 Cl7 171.7(3) . . ?
Cl6 Mg2 Cl7 84.75(4) . . ?
Cl5 Mg2 Cl7 83.93(4) . . ?
O5 Mg2 Mg1 125.08(13) . . ?
O5' Mg2 Mg1 124.4(7) . . ?
O6 Mg2 Mg1 128.7(11) . . ?
O4' Mg2 Mg1 128.7(6) . . ?
O6' Mg2 Mg1 125.2(5) . . ?
O4 Mg2 Mg1 121.9(3) . . ?
Cl6 Mg2 Mg1 51.56(3) . . ?
Cl5 Mg2 Mg1 51.20(3) . . ?
Cl7 Mg2 Mg1 50.23(3) . . ?
Mg2 Cl5 Mg1 77.83(4) . . ?
Mg2 Cl6 Mg1 78.11(4) . . ?
Mg1 Cl7 Mg2 77.74(4) . . ?
C4 O1 C1 109.57(18) . . ?
C4 O1 Mg1 124.92(15) . . ?
C1 O1 Mg1 125.14(14) . . ?
O1 C1 C2 105.5(2) . . ?
C1 C2 C3 102.7(2) . . ?
C4 C3 C2 102.3(2) . . ?
O1 C4 C3 104.3(2) . . ?
C8 O2 C5 107.11(17) . . ?
C8 O2 Mg1 125.46(14) . . ?
C5 O2 Mg1 121.75(14) . . ?
O2 C5 C6 106.26(19) . . ?
C7 C6 C5 104.8(2) . . ?
C8 C7 C6 102.4(2) . . ?
O2 C8 C7 103.91(19) . . ?
C12 O3 C9 105.4(5) . . ?
C12 O3 Mg1 121.9(5) . . ?
C9 O3 Mg1 123.5(5) . . ?
O3 C9 C10 104.0(5) . . ?
C11 C10 C9 104.6(3) . . ?
C10 C11 C12 105.4(3) . . ?
O3 C12 C11 104.6(4) . . ?
C12' O3' C9' 107.5(13) . . ?
C12' O3' Mg1 122.5(14) . . ?
C9' O3' Mg1 129.8(14) . . ?
O3' C9' C10' 105.4(14) . . ?
C11' C10' C9' 106.6(10) . . ?
C10' C11' C12' 106.8(11) . . ?
O3' C12' C11' 104.8(15) . . ?
C16 O4 C13 108.3(5) . . ?
C16 O4 Mg2 125.2(5) . . ?
C13 O4 Mg2 124.9(5) . . ?
O4 C13 C14 106.1(5) . . ?
C15 C14 C13 103.2(5) . . ?
C14 C15 C16 102.7(5) . . ?
O4 C16 C15 105.0(5) . . ?
C16' O4' C13' 108.7(9) . . ?
C16' O4' Mg2 118.9(11) . . ?
C13' O4' Mg2 126.2(9) . . ?
O4' C13' C14' 103.9(10) . . ?
C13' C14' C15' 102.0(9) . . ?
C14' C15' C16' 102.6(9) . . ?
O4' C16' C15' 106.0(9) . . ?
C20 O5 C17 108.2(3) . . ?
C20 O5 Mg2 128.8(3) . . ?
C17 O5 Mg2 121.9(3) . . ?
O5 C17 C18 106.0(3) . . ?
C17 C18 C19 103.2(4) . . ?
C20 C19 C18 101.5(3) . . ?
O5 C20 C19 103.9(4) . . ?
C20' O5' C17' 106.7(16) . . ?
C20' O5' Mg2 127(2) . . ?
C17' O5' Mg2 125.9(16) . . ?
O5' C17' C18' 104.6(13) . . ?
C19' C18' C17' 105.5(13) . . ?
C18' C19' C20' 106.3(13) . . ?
O5' C20' C19' 104.1(16) . . ?
C24 O6 C21 108.5(11) . . ?
C24 O6 Mg2 124.3(19) . . ?
C21 O6 Mg2 124.7(15) . . ?
O6 C21 C22 105.7(14) . . ?
C21 C22 C23 102.7(10) . . ?
C24 C23 C22 108.0(10) . . ?
O6 C24 C23 105.2(12) . . ?
C24' O6' C21' 107.1(6) . . ?
C24' O6' Mg2 122.6(9) . . ?
C21' O6' Mg2 124.2(7) . . ?
O6' C21' C22' 103.7(6) . . ?
C23' C22' C21' 104.1(6) . . ?
C22' C23' C24' 104.7(6) . . ?
O6' C24' C23' 107.7(6) . . ?
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 Cl1 2.361(3) . ?
Sb1 Cl3 2.468(12) . ?
Sb1 Cl2 2.516(4) . ?
Sb1 Br1 2.565(10) . ?
Sb1 Br2 2.595(9) . ?
Sb1 Br3 2.601(2) . ?
Sb1 Cl4 2.845(12) 2_677 ?
Sb1 Br4 2.8763(18) . ?
Mg1 O1 2.0551(19) . ?
Mg1 O2 2.0774(18) . ?
Mg1 O3 2.082(4) . ?
Mg1 O3' 2.091(12) . ?
Mg1 Cl7 2.4786(13) . ?
Mg1 Cl5 2.5127(11) . ?
Mg1 Cl6 2.5224(11) . ?
Mg1 Mg2 3.1514(14) . ?
Mg2 O5 2.063(3) . ?
Mg2 O5' 2.070(13) . ?
Mg2 O6 2.077(13) . ?
Mg2 O4' 2.080(11) . ?
Mg2 O6' 2.082(6) . ?
Mg2 O4 2.113(6) . ?
Mg2 Cl6 2.4791(12) . ?
Mg2 Cl5 2.5042(12) . ?
Mg2 Cl7 2.5427(11) . ?
O1 C4 1.451(3) . ?
O1 C1 1.461(3) . ?
C1 C2 1.513(4) . ?
C2 C3 1.517(4) . ?
C3 C4 1.510(4) . ?
O2 C8 1.446(3) . ?
O2 C5 1.461(3) . ?
C5 C6 1.528(4) . ?
C6 C7 1.525(4) . ?
C7 C8 1.511(4) . ?
O3 C12 1.452(6) . ?
O3 C9 1.456(7) . ?
C9 C10 1.519(5) . ?
C10 C11 1.516(5) . ?
C11 C12 1.537(6) . ?
O3' C12' 1.460(14) . ?
O3' C9' 1.463(14) . ?
C9' C10' 1.509(13) . ?
C10' C11' 1.483(13) . ?
C11' C12' 1.528(13) . ?
O4 C16 1.458(8) . ?
O4 C13 1.465(7) . ?
C13 C14 1.512(7) . ?
C14 C15 1.490(8) . ?
C15 C16 1.512(7) . ?
O4' C16' 1.451(12) . ?
O4' C13' 1.455(12) . ?
C13' C14' 1.496(12) . ?
C14' C15' 1.513(11) . ?
C15' C16' 1.515(11) . ?
O5 C20 1.459(5) . ?
O5 C17 1.470(4) . ?
C17 C18 1.515(5) . ?
C18 C19 1.522(5) . ?
C19 C20 1.508(5) . ?
O5' C20' 1.454(14) . ?
O5' C17' 1.458(13) . ?
C17' C18' 1.510(14) . ?
C18' C19' 1.507(14) . ?
C19' C20' 1.509(14) . ?
O6 C24 1.450(12) . ?
O6 C21 1.451(13) . ?
C21 C22 1.506(12) . ?
C22 C23 1.515(13) . ?
C23 C24 1.508(13) . ?
O6' C24' 1.447(7) . ?
O6' C21' 1.455(8) . ?
C21' C22' 1.503(9) . ?
C22' C23' 1.498(8) . ?
C23' C24' 1.501(9) . ?
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
C4 O1 C1 C2 -5.0(3) . . . . ?
Mg1 O1 C1 C2 168.25(16) . . . . ?
O1 C1 C2 C3 27.3(3) . . . . ?
C1 C2 C3 C4 -38.6(3) . . . . ?
C1 O1 C4 C3 -19.5(3) . . . . ?
Mg1 O1 C4 C3 167.17(16) . . . . ?
C2 C3 C4 O1 36.0(3) . . . . ?
C8 O2 C5 C6 19.9(3) . . . . ?
Mg1 O2 C5 C6 -134.80(18) . . . . ?
O2 C5 C6 C7 4.9(3) . . . . ?
C5 C6 C7 C8 -26.3(3) . . . . ?
C5 O2 C8 C7 -37.1(2) . . . . ?
Mg1 O2 C8 C7 116.46(19) . . . . ?
C6 C7 C8 O2 38.8(3) . . . . ?
C12 O3 C9 C10 -40.8(13) . . . . ?
Mg1 O3 C9 C10 172.0(9) . . . . ?
O3 C9 C10 C11 29.0(9) . . . . ?
C9 C10 C11 C12 -7.3(4) . . . . ?
C9 O3 C12 C11 35.9(13) . . . . ?
Mg1 O3 C12 C11 -176.3(8) . . . . ?
C10 C11 C12 O3 -16.8(9) . . . . ?
C12' O3' C9' C10' 30(5) . . . . ?
Mg1 O3' C9' C10' -155(4) . . . . ?
O3' C9' C10' C11' -19(3) . . . . ?
C9' C10' C11' C12' 2(2) . . . . ?
C9' O3' C12' C11' -29(5) . . . . ?
Mg1 O3' C12' C11' 156(4) . . . . ?
C10' C11' C12' O3' 16(4) . . . . ?
C16 O4 C13 C14 5.4(10) . . . . ?
Mg2 O4 C13 C14 -160.6(8) . . . . ?
O4 C13 C14 C15 -27.1(9) . . . . ?
C13 C14 C15 C16 37.5(8) . . . . ?
C13 O4 C16 C15 18.2(10) . . . . ?
Mg2 O4 C16 C15 -175.9(7) . . . . ?
C14 C15 C16 O4 -34.8(8) . . . . ?
C16' O4' C13' C14' 25.5(19) . . . . ?
Mg2 O4' C13' C14' -126.2(17) . . . . ?
O4' C13' C14' C15' -39.5(16) . . . . ?
C13' C14' C15' C16' 38.4(15) . . . . ?
C13' O4' C16' C15' -1(2) . . . . ?
Mg2 O4' C16' C15' 153.1(12) . . . . ?
C14' C15' C16' O4' -23.5(17) . . . . ?
C20 O5 C17 C18 -3.1(6) . . . . ?
Mg2 O5 C17 C18 -172.1(4) . . . . ?
O5 C17 C18 C19 -22.1(6) . . . . ?
C17 C18 C19 C20 38.0(7) . . . . ?
C17 O5 C20 C19 27.5(7) . . . . ?
Mg2 O5 C20 C19 -164.6(5) . . . . ?
C18 C19 C20 O5 -40.4(8) . . . . ?
C20' O5' C17' C18' -35(4) . . . . ?
Mg2 O5' C17' C18' 145(3) . . . . ?
O5' C17' C18' C19' 20(4) . . . . ?
C17' C18' C19' C20' 1(5) . . . . ?
C17' O5' C20' C19' 35(5) . . . . ?
Mg2 O5' C20' C19' -144(4) . . . . ?
C18' C19' C20' O5' -22(6) . . . . ?
C24 O6 C21 C22 32(3) . . . . ?
Mg2 O6 C21 C22 -130(3) . . . . ?
O6 C21 C22 C23 -30(2) . . . . ?
C21 C22 C23 C24 18(2) . . . . ?
C21 O6 C24 C23 -20(4) . . . . ?
Mg2 O6 C24 C23 143(3) . . . . ?
C22 C23 C24 O6 0(3) . . . . ?
C24' O6' C21' C22' -32.4(15) . . . . ?
Mg2 O6' C21' C22' 174.6(12) . . . . ?
O6' C21' C22' C23' 35.7(11) . . . . ?
C21' C22' C23' C24' -25.5(11) . . . . ?
C21' O6' C24' C23' 16.5(18) . . . . ?
Mg2 O6' C24' C23' 170.0(11) . . . . ?
C22' C23' C24' O6' 6.1(15) . . . . ?
