#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:45:02 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179126 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/88/4308815.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_4308815
loop_
_publ_author_name
'M. Tyler Caudle'
'William W. Brennessel'
'Victor G. Young'
_publ_contact_author_address
;
Department of Chemistry and Biochemistry
Arizona State University
College of Liberal Arts and Sciences
P.O. Box 871604
Tempe, AZ, 85287-1604
;
_publ_contact_author_email       Tcaudle@asu.edu
_publ_contact_author_fax         '480 965 2747'
_publ_contact_author_name        'Professor Tyler Caudle'
_publ_contact_author_phone       '480 965 5178'
_publ_section_title
;
Structural Variability and Dynamics in Carboxylato- and Carbamatomagnesium
Bromides. Relationship to the Carboxylate Shift
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3233
_journal_page_last               3240
_journal_paper_doi               10.1021/ic048442p
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety
'C4 H8 O, C4 H8 Br3 Mg O, C72 H80 Br Mg3 N4 O13'
_chemical_formula_sum            'C80 H96 Br4 Mg4 N4 O15'
_chemical_formula_weight         1770.49
_chemical_name_common            00038
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.387(1)
_cell_angle_beta                 92.529(2)
_cell_angle_gamma                102.686(1)
_cell_formula_units_Z            2
_cell_length_a                   13.186(1)
_cell_length_b                   13.981(1)
_cell_length_c                   23.562(2)
_cell_measurement_reflns_used    5345
_cell_measurement_temperature    173(2)
_cell_volume                     4190.8(6)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SHELXS-86
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Siemens SMART Platform CCD'
_diffrn_measurement_method       'area detector, omega scans per phi'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            29326
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    2.014
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.830655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.176
_refine_diff_density_min         -1.229
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1029
_refine_ls_number_reflns         14677
_refine_ls_number_restraints     238
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0919P)²+0.5900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1400
_refine_ls_wR_factor_ref         0.1520
_reflns_number_gt                10345
_reflns_number_total             14677
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048442psi20041105_075201.cif
_cod_data_source_block           00038
_cod_original_cell_volume        4190.7(6)
_cod_database_code               4308815
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.38656(10) 0.21872(10) 0.33583(5) 0.0264(3) Uani 1 1 d . . .
Mg2 Mg 0.40645(10) 0.35183(10) 0.22794(5) 0.0272(3) Uani 1 1 d . A .
Mg3 Mg 0.60012(10) 0.17641(10) 0.27567(5) 0.0257(3) Uani 1 1 d . A .
Br1 Br 0.55517(4) 0.35753(3) 0.314364(18) 0.03860(14) Uani 1 1 d . A .
O1 O 0.33518(19) 0.20914(19) 0.24418(10) 0.0249(6) Uani 1 1 d . A .
O2 O 0.4379(2) 0.11583(19) 0.27134(10) 0.0252(6) Uani 1 1 d . A .
O3 O 0.3214(2) 0.3277(2) 0.36626(12) 0.0360(7) Uani 1 1 d . A .
O4 O 0.3224(2) 0.4055(2) 0.28869(11) 0.0316(7) Uani 1 1 d . . .
O5 O 0.4913(2) 0.30200(19) 0.16709(10) 0.0251(6) Uani 1 1 d . . .
O6 O 0.5884(2) 0.1992(2) 0.19403(11) 0.0277(6) Uani 1 1 d . . .
O7 O 0.6116(2) 0.1573(2) 0.35892(11) 0.0299(6) Uani 1 1 d . . .
O8 O 0.4631(2) 0.1761(2) 0.39792(11) 0.0320(7) Uani 1 1 d . A .
N1 N 0.3338(2) 0.0629(2) 0.18867(13) 0.0267(7) Uani 1 1 d . . .
N2 N 0.2682(3) 0.4710(3) 0.37190(14) 0.0338(8) Uani 1 1 d . . .
N3 N 0.5962(3) 0.2420(3) 0.10523(13) 0.0291(8) Uani 1 1 d . . .
N4 N 0.6010(3) 0.1640(3) 0.45467(13) 0.0304(8) Uani 1 1 d . . .
C1 C 0.3711(3) 0.1313(3) 0.23508(16) 0.0234(8) Uani 1 1 d . A .
C2 C 0.3069(3) 0.3967(3) 0.34091(17) 0.0298(9) Uani 1 1 d . A .
C3 C 0.5566(3) 0.2490(3) 0.15904(15) 0.0228(8) Uani 1 1 d . A .
C4 C 0.5562(3) 0.1668(3) 0.40053(16) 0.0271(9) Uani 1 1 d . A .
C5 C 0.2532(3) 0.0745(3) 0.14715(16) 0.0280(9) Uani 1 1 d . A .
C6 C 0.1531(3) 0.0210(3) 0.1484(2) 0.0396(11) Uani 1 1 d . . .
H6A H 0.1359 -0.0194 0.1776 0.048 Uiso 1 1 calc R A .
C7 C 0.0769(4) 0.0259(4) 0.1071(2) 0.0482(13) Uani 1 1 d . A .
H7A H 0.0075 -0.0111 0.1079 0.058 Uiso 1 1 calc R . .
C8 C 0.1026(4) 0.0846(4) 0.0650(2) 0.0442(12) Uani 1 1 d . . .
H8A H 0.0507 0.0879 0.0365 0.053 Uiso 1 1 calc R A .
C9 C 0.2036(4) 0.1391(4) 0.06391(18) 0.0406(11) Uani 1 1 d . A .
H9A H 0.2210 0.1795 0.0347 0.049 Uiso 1 1 calc R . .
C10 C 0.2798(3) 0.1345(3) 0.10576(17) 0.0324(10) Uani 1 1 d . . .
H10A H 0.3491 0.1723 0.1057 0.039 Uiso 1 1 calc R A .
C11 C 0.3659(3) -0.0293(3) 0.17944(17) 0.0291(9) Uani 1 1 d . A .
C12 C 0.3471(4) -0.0958(3) 0.2173(2) 0.0434(11) Uani 1 1 d . . .
H12A H 0.3167 -0.0799 0.2520 0.052 Uiso 1 1 calc R A .
C13 C 0.3730(4) -0.1878(4) 0.2046(2) 0.0547(14) Uani 1 1 d . A .
H13A H 0.3590 -0.2350 0.2305 0.066 Uiso 1 1 calc R . .
C14 C 0.4185(4) -0.2099(4) 0.1546(2) 0.0576(15) Uani 1 1 d . . .
H14A H 0.4382 -0.2714 0.1466 0.069 Uiso 1 1 calc R A .
C15 C 0.4350(6) -0.1444(5) 0.1173(3) 0.080(2) Uani 1 1 d . A .
H15A H 0.4659 -0.1601 0.0827 0.097 Uiso 1 1 calc R . .
C16 C 0.4074(5) -0.0531(4) 0.1288(2) 0.0614(16) Uani 1 1 d . . .
H16A H 0.4174 -0.0080 0.1016 0.074 Uiso 1 1 calc R A .
O9 O 0.2525(2) 0.1106(2) 0.34293(13) 0.0421(7) Uani 0.567(13) 1 d PDU A 1
C17 C 0.2352(11) 0.0456(19) 0.3849(12) 0.070(5) Uani 0.567(13) 1 d PDU A 1
H17A H 0.2854 0.0713 0.4187 0.084 Uiso 0.567(13) 1 calc PR A 1
H17B H 0.2439 -0.0209 0.3689 0.084 Uiso 0.567(13) 1 calc PR A 1
C18 C 0.1287(10) 0.0402(15) 0.4010(7) 0.114(6) Uani 0.567(13) 1 d PDU A 1
H18A H 0.1285 0.0838 0.4376 0.136 Uiso 0.567(13) 1 calc PR A 1
H18B H 0.0945 -0.0285 0.4057 0.136 Uiso 0.567(13) 1 calc PR A 1
C19 C 0.0733(9) 0.0736(19) 0.3537(12) 0.102(5) Uani 0.567(13) 1 d PDU A 1
H19A H 0.0209 0.0174 0.3323 0.122 Uiso 0.567(13) 1 calc PR A 1
H19B H 0.0374 0.1255 0.3691 0.122 Uiso 0.567(13) 1 calc PR A 1
C20 C 0.1519(8) 0.1128(14) 0.3165(6) 0.060(4) Uani 0.567(13) 1 d PDU A 1
H20A H 0.1493 0.1815 0.3117 0.072 Uiso 0.567(13) 1 calc PR A 1
H20B H 0.1396 0.0720 0.2782 0.072 Uiso 0.567(13) 1 calc PR A 1
O9' O 0.2525(2) 0.1106(2) 0.34293(13) 0.0421(7) Uani 0.433(13) 1 d PDU A 5
C17' C 0.2529(13) 0.031(2) 0.3756(17) 0.070(5) Uani 0.433(13) 1 d PDU A 5
H17C H 0.2769 0.0573 0.4161 0.084 Uiso 0.433(13) 1 calc PR A 5
H17D H 0.2996 -0.0105 0.3597 0.084 Uiso 0.433(13) 1 calc PR A 5
C18' C 0.1440(13) -0.0267(16) 0.3710(11) 0.114(6) Uani 0.433(13) 1 d PDU A 5
H18C H 0.1350 -0.0863 0.3420 0.136 Uiso 0.433(13) 1 calc PR A 5
H18D H 0.1251 -0.0479 0.4084 0.136 Uiso 0.433(13) 1 calc PR A 5
C19' C 0.0776(12) 0.038(2) 0.3539(19) 0.102(5) Uani 0.433(13) 1 d PDU A 5
H19C H 0.0369 0.0574 0.3860 0.122 Uiso 0.433(13) 1 calc PR A 5
H19D H 0.0285 0.0041 0.3207 0.122 Uiso 0.433(13) 1 calc PR A 5
C20' C 0.1485(10) 0.1266(16) 0.3381(9) 0.060(4) Uani 0.433(13) 1 d PDU A 5
H20C H 0.1299 0.1358 0.2983 0.072 Uiso 0.433(13) 1 calc PR A 5
H20D H 0.1436 0.1866 0.3642 0.072 Uiso 0.433(13) 1 calc PR A 5
C21 C 0.2596(3) 0.4744(3) 0.43244(18) 0.0347(10) Uani 1 1 d . A .
C22 C 0.3473(4) 0.4902(4) 0.4694(2) 0.0561(14) Uani 1 1 d . . .
H22A H 0.4138 0.4953 0.4545 0.067 Uiso 1 1 calc R A .
C23 C 0.3389(5) 0.4988(5) 0.5284(2) 0.0683(17) Uani 1 1 d . A .
H23A H 0.3997 0.5086 0.5535 0.082 Uiso 1 1 calc R . .
C24 C 0.2448(5) 0.4934(4) 0.5503(2) 0.0627(16) Uani 1 1 d . . .
H24A H 0.2400 0.4994 0.5906 0.075 Uiso 1 1 calc R A .
C25 C 0.1562(5) 0.4790(4) 0.5140(2) 0.0644(16) Uani 1 1 d . A .
H25A H 0.0902 0.4758 0.5292 0.077 Uiso 1 1 calc R . .
C26 C 0.1643(4) 0.4691(4) 0.4544(2) 0.0494(13) Uani 1 1 d . . .
H26A H 0.1034 0.4586 0.4292 0.059 Uiso 1 1 calc R A .
C27 C 0.2390(3) 0.5493(3) 0.34545(17) 0.0307(9) Uani 1 1 d . A .
C28 C 0.2807(4) 0.6467(3) 0.3682(2) 0.0436(11) Uani 1 1 d . . .
H28A H 0.3306 0.6621 0.4003 0.052 Uiso 1 1 calc R A .
C29 C 0.2497(4) 0.7225(4) 0.3440(3) 0.0579(14) Uani 1 1 d . A .
H29A H 0.2773 0.7894 0.3605 0.069 Uiso 1 1 calc R . .
C30 C 0.1793(4) 0.7015(4) 0.2964(2) 0.0493(13) Uani 1 1 d . . .
H30A H 0.1588 0.7534 0.2799 0.059 Uiso 1 1 calc R A .
C31 C 0.1396(4) 0.6046(4) 0.2735(2) 0.0526(13) Uani 1 1 d . A .
H31A H 0.0921 0.5893 0.2404 0.063 Uiso 1 1 calc R . .
C32 C 0.1681(3) 0.5289(3) 0.2981(2) 0.0402(11) Uani 1 1 d . . .
H32A H 0.1386 0.4620 0.2823 0.048 Uiso 1 1 calc R A .
O10 O 0.4851(2) 0.4960(2) 0.21898(13) 0.0402(8) Uani 1 1 d . . .
C33 C 0.4676(5) 0.5836(4) 0.2517(3) 0.075(2) Uani 1 1 d . A .
H33A H 0.4552 0.5722 0.2916 0.090 Uiso 1 1 calc R . .
H33B H 0.4058 0.6019 0.2347 0.090 Uiso 1 1 calc R . .
C34 C 0.5611(4) 0.6632(4) 0.2508(2) 0.0573(14) Uani 1 1 d . . .
H34A H 0.6081 0.6707 0.2858 0.069 Uiso 1 1 calc R A .
H34B H 0.5419 0.7271 0.2479 0.069 Uiso 1 1 calc R . .
C35 C 0.6121(5) 0.6294(4) 0.1977(3) 0.0635(16) Uani 1 1 d . A .
H35A H 0.5825 0.6493 0.1630 0.076 Uiso 1 1 calc R . .
H35B H 0.6884 0.6565 0.2019 0.076 Uiso 1 1 calc R . .
C36 C 0.5865(4) 0.5194(3) 0.1953(2) 0.0462(12) Uani 1 1 d . A .
H36A H 0.5829 0.4864 0.1553 0.055 Uiso 1 1 calc R . .
H36B H 0.6396 0.4979 0.2185 0.055 Uiso 1 1 calc R . .
O11 O 0.2893(2) 0.3561(2) 0.16701(12) 0.0348(7) Uani 0.58(2) 1 d PDU A 1
C37 C 0.1786(8) 0.328(3) 0.1743(17) 0.0424(17) Uani 0.58(2) 1 d PDU A 1
H37A H 0.1628 0.3581 0.2123 0.051 Uiso 0.58(2) 1 calc PR A 1
H37B H 0.1553 0.2550 0.1714 0.051 Uiso 0.58(2) 1 calc PR A 1
C38 C 0.1246(10) 0.3658(13) 0.1264(8) 0.058(4) Uani 0.58(2) 1 d PDU A 1
H38A H 0.0638 0.3906 0.1398 0.069 Uiso 0.58(2) 1 calc PR A 1
H38B H 0.1013 0.3133 0.0931 0.069 Uiso 0.58(2) 1 calc PR A 1
C39 C 0.2109(12) 0.4509(14) 0.1109(9) 0.076(5) Uani 0.58(2) 1 d PDU A 1
H39A H 0.1981 0.4647 0.0714 0.091 Uiso 0.58(2) 1 calc PR A 1
H39B H 0.2182 0.5124 0.1383 0.091 Uiso 0.58(2) 1 calc PR A 1
C40 C 0.3056(14) 0.406(3) 0.1165(13) 0.052(2) Uani 0.58(2) 1 d PDU A 1
H40A H 0.3084 0.3578 0.0821 0.063 Uiso 0.58(2) 1 calc PR A 1
H40B H 0.3710 0.4576 0.1219 0.063 Uiso 0.58(2) 1 calc PR A 1
O11' O 0.2893(2) 0.3561(2) 0.16701(12) 0.0348(7) Uani 0.42(2) 1 d PDU A 5
C37' C 0.1776(11) 0.324(4) 0.172(2) 0.0424(17) Uani 0.42(2) 1 d PDU A 5
H37C H 0.1620 0.3297 0.2131 0.051 Uiso 0.42(2) 1 calc PR A 5
H37D H 0.1510 0.2550 0.1540 0.051 Uiso 0.42(2) 1 calc PR A 5
C38' C 0.1292(15) 0.395(2) 0.1414(10) 0.058(4) Uani 0.42(2) 1 d PDU A 5
H38C H 0.1310 0.4572 0.1669 0.069 Uiso 0.42(2) 1 calc PR A 5
H38D H 0.0563 0.3637 0.1268 0.069 Uiso 0.42(2) 1 calc PR A 5
C39' C 0.2000(17) 0.412(2) 0.0919(9) 0.076(5) Uani 0.42(2) 1 d PDU A 5
H39C H 0.1780 0.3591 0.0589 0.091 Uiso 0.42(2) 1 calc PR A 5
H39D H 0.1999 0.4770 0.0790 0.091 Uiso 0.42(2) 1 calc PR A 5
C40' C 0.3065(17) 0.411(4) 0.1189(18) 0.052(2) Uani 0.42(2) 1 d PDU A 5
H40C H 0.3461 0.3789 0.0905 0.063 Uiso 0.42(2) 1 calc PR A 5
H40D H 0.3467 0.4796 0.1321 0.063 Uiso 0.42(2) 1 calc PR A 5
C41 C 0.5766(3) 0.3029(3) 0.06297(16) 0.0278(9) Uani 1 1 d . A .
C42 C 0.4928(3) 0.2707(3) 0.02229(18) 0.0347(10) Uani 1 1 d . . .
H42A H 0.4436 0.2106 0.0242 0.042 Uiso 1 1 calc R A .
C43 C 0.4808(4) 0.3267(4) -0.02165(18) 0.0449(12) Uani 1 1 d . A .
H43A H 0.4232 0.3051 -0.0495 0.054 Uiso 1 1 calc R . .
C44 C 0.5522(4) 0.4125(4) -0.0242(2) 0.0498(13) Uani 1 1 d . . .
H44A H 0.5450 0.4496 -0.0547 0.060 Uiso 1 1 calc R A .
C45 C 0.6347(4) 0.4462(4) 0.0167(2) 0.0495(13) Uani 1 1 d . A .
H45A H 0.6826 0.5072 0.0150 0.059 Uiso 1 1 calc R . .
C46 C 0.6475(4) 0.3913(3) 0.06008(19) 0.0384(11) Uani 1 1 d . . .
H46A H 0.7050 0.4140 0.0879 0.046 Uiso 1 1 calc R A .
C47 C 0.6674(3) 0.1800(3) 0.09077(16) 0.0298(9) Uani 1 1 d . A .
C48 C 0.7727(3) 0.2119(4) 0.10897(19) 0.0391(11) Uani 1 1 d . . .
H48A H 0.7981 0.2750 0.1313 0.047 Uiso 1 1 calc R A .
C49 C 0.8412(4) 0.1502(4) 0.0940(2) 0.0474(12) Uani 1 1 d . A .
H49A H 0.9131 0.1713 0.1066 0.057 Uiso 1 1 calc R . .
C50 C 0.8047(4) 0.0600(4) 0.0614(2) 0.0504(13) Uani 1 1 d . . .
H50A H 0.8510 0.0180 0.0520 0.060 Uiso 1 1 calc R A .
C51 C 0.7010(4) 0.0298(4) 0.0423(2) 0.0569(14) Uani 1 1 d . A .
H51A H 0.6761 -0.0323 0.0189 0.068 Uiso 1 1 calc R . .
C52 C 0.6325(4) 0.0904(4) 0.05730(19) 0.0413(11) Uani 1 1 d . . .
H52A H 0.5609 0.0692 0.0441 0.050 Uiso 1 1 calc R A .
O12 O 0.7581(2) 0.2508(2) 0.28398(13) 0.0409(7) Uani 0.205(11) 1 d PDU A 1
C53 C 0.803(3) 0.347(3) 0.269(3) 0.050(2) Uani 0.205(11) 1 d PDU A 1
H53A H 0.7548 0.3921 0.2743 0.060 Uiso 0.205(11) 1 calc PR A 1
H53B H 0.8218 0.3422 0.2284 0.060 Uiso 0.205(11) 1 calc PR A 1
C54 C 0.896(2) 0.3823(18) 0.3084(17) 0.077(3) Uani 0.205(11) 1 d PDU A 1
H54A H 0.8793 0.4005 0.3482 0.092 Uiso 0.205(11) 1 calc PR A 1
H54B H 0.9462 0.4384 0.2961 0.092 Uiso 0.205(11) 1 calc PR A 1
C55 C 0.9378(18) 0.281(3) 0.300(3) 0.100(5) Uani 0.205(11) 1 d PDU A 1
H55A H 0.9649 0.2689 0.2624 0.120 Uiso 0.205(11) 1 calc PR A 1
H55B H 0.9921 0.2815 0.3309 0.120 Uiso 0.205(11) 1 calc PR A 1
C56 C 0.841(2) 0.211(2) 0.306(2) 0.066(3) Uani 0.205(11) 1 d PDU A 1
H56A H 0.8410 0.1459 0.2839 0.079 Uiso 0.205(11) 1 calc PR A 1
H56B H 0.8334 0.2027 0.3468 0.079 Uiso 0.205(11) 1 calc PR A 1
O12' O 0.7581(2) 0.2508(2) 0.28398(13) 0.0409(7) Uani 0.795(11) 1 d PDU A 5
C53' C 0.8024(8) 0.3411(8) 0.2619(8) 0.050(2) Uani 0.795(11) 1 d PDU A 5
H53C H 0.7849 0.3986 0.2853 0.060 Uiso 0.795(11) 1 calc PR A 5
H53D H 0.7753 0.3380 0.2217 0.060 Uiso 0.795(11) 1 calc PR A 5
C54' C 0.9151(5) 0.3501(7) 0.2652(4) 0.077(3) Uani 0.795(11) 1 d PDU A 5
H54C H 0.9535 0.4200 0.2678 0.092 Uiso 0.795(11) 1 calc PR A 5
H54D H 0.9366 0.3104 0.2320 0.092 Uiso 0.795(11) 1 calc PR A 5
C55' C 0.9314(6) 0.3067(9) 0.3231(6) 0.100(5) Uani 0.795(11) 1 d PDU A 5
H55C H 0.9934 0.2776 0.3229 0.120 Uiso 0.795(11) 1 calc PR A 5
H55D H 0.9394 0.3586 0.3568 0.120 Uiso 0.795(11) 1 calc PR A 5
C56' C 0.8367(6) 0.2314(7) 0.3235(4) 0.066(3) Uani 0.795(11) 1 d PDU A 5
H56C H 0.8123 0.2332 0.3626 0.079 Uiso 0.795(11) 1 calc PR A 5
H56D H 0.8499 0.1650 0.3113 0.079 Uiso 0.795(11) 1 calc PR A 5
O13 O 0.6477(2) 0.0461(2) 0.25189(12) 0.0351(7) Uani 0.234(12) 1 d PD A 1
C57 C 0.712(5) 0.041(5) 0.2040(19) 0.064(4) Uani 0.234(12) 1 d PD A 1
H57A H 0.7505 0.1086 0.1991 0.076 Uiso 0.234(12) 1 calc PR A 1
H57B H 0.6682 0.0113 0.1682 0.076 Uiso 0.234(12) 1 calc PR A 1
C58 C 0.787(2) -0.022(2) 0.2177(13) 0.064(3) Uani 0.234(12) 1 d PD A 1
H58A H 0.8491 0.0178 0.2414 0.077 Uiso 0.234(12) 1 calc PR A 1
H58B H 0.8082 -0.0558 0.1824 0.077 Uiso 0.234(12) 1 calc PR A 1
C59 C 0.719(3) -0.095(2) 0.2511(19) 0.054(3) Uani 0.234(12) 1 d PD A 1
H59A H 0.6734 -0.1498 0.2248 0.065 Uiso 0.234(12) 1 calc PR A 1
H59B H 0.7629 -0.1225 0.2770 0.065 Uiso 0.234(12) 1 calc PR A 1
C60 C 0.657(7) -0.032(5) 0.285(3) 0.044(2) Uani 0.234(12) 1 d PD A 1
H60A H 0.5867 -0.0720 0.2900 0.053 Uiso 0.234(12) 1 calc PR A 1
H60B H 0.6925 -0.0038 0.3230 0.053 Uiso 0.234(12) 1 calc PR A 1
O13' O 0.6477(2) 0.0461(2) 0.25189(12) 0.0351(7) Uani 0.766(12) 1 d PD A 5
C57' C 0.6915(13) 0.0192(11) 0.1983(5) 0.064(4) Uani 0.766(12) 1 d PD A 5
H57C H 0.7526 0.0717 0.1926 0.076 Uiso 0.766(12) 1 calc PR A 5
H57D H 0.6390 0.0114 0.1657 0.076 Uiso 0.766(12) 1 calc PR A 5
C58' C 0.7237(8) -0.0767(7) 0.2013(3) 0.064(3) Uani 0.766(12) 1 d PD A 5
H58C H 0.7897 -0.0774 0.1829 0.077 Uiso 0.766(12) 1 calc PR A 5
H58D H 0.6689 -0.1340 0.1829 0.077 Uiso 0.766(12) 1 calc PR A 5
C59' C 0.7379(9) -0.0772(7) 0.2663(4) 0.054(3) Uani 0.766(12) 1 d PD A 5
H59C H 0.8053 -0.0344 0.2831 0.065 Uiso 0.766(12) 1 calc PR A 5
H59D H 0.7317 -0.1450 0.2759 0.065 Uiso 0.766(12) 1 calc PR A 5
C60' C 0.6453(19) -0.0340(15) 0.2851(9) 0.044(2) Uani 0.766(12) 1 d PD A 5
H60C H 0.5789 -0.0843 0.2766 0.053 Uiso 0.766(12) 1 calc PR A 5
H60D H 0.6537 -0.0092 0.3268 0.053 Uiso 0.766(12) 1 calc PR A 5
C61 C 0.7098(3) 0.1623(3) 0.46137(17) 0.0328(10) Uani 1 1 d . A .
C62 C 0.7804(4) 0.2487(4) 0.4823(2) 0.0528(13) Uani 1 1 d . . .
H62A H 0.7572 0.3081 0.4919 0.063 Uiso 1 1 calc R A .
C63 C 0.8846(4) 0.2496(5) 0.4894(3) 0.0728(18) Uani 1 1 d . A .
H63A H 0.9333 0.3095 0.5041 0.087 Uiso 1 1 calc R . .
C64 C 0.9183(4) 0.1649(6) 0.4754(3) 0.0752(19) Uani 1 1 d . . .
H64A H 0.9906 0.1663 0.4803 0.090 Uiso 1 1 calc R A .
C65 C 0.8491(4) 0.0770(5) 0.4543(2) 0.0612(15) Uani 1 1 d . A .
H65A H 0.8733 0.0183 0.4443 0.073 Uiso 1 1 calc R . .
C66 C 0.7430(4) 0.0754(4) 0.44774(19) 0.0461(12) Uani 1 1 d . . .
H66A H 0.6940 0.0152 0.4341 0.055 Uiso 1 1 calc R A .
C67 C 0.5463(3) 0.1724(3) 0.50586(17) 0.0324(10) Uani 1 1 d . A .
C68 C 0.5560(3) 0.1097(3) 0.54605(17) 0.0362(10) Uani 1 1 d . . .
H68A H 0.5966 0.0618 0.5388 0.043 Uiso 1 1 calc R A .
C69 C 0.5068(4) 0.1170(4) 0.59633(19) 0.0466(12) Uani 1 1 d . A .
H69A H 0.5150 0.0750 0.6240 0.056 Uiso 1 1 calc R . .
C70 C 0.4461(4) 0.1845(4) 0.6066(2) 0.0543(14) Uani 1 1 d . . .
H70A H 0.4109 0.1882 0.6409 0.065 Uiso 1 1 calc R A .
C71 C 0.4362(4) 0.2473(4) 0.5669(2) 0.0535(14) Uani 1 1 d . A .
H71A H 0.3943 0.2942 0.5741 0.064 Uiso 1 1 calc R . .
C72 C 0.4870(4) 0.2423(3) 0.51662(19) 0.0420(11) Uani 1 1 d . . .
H72A H 0.4812 0.2865 0.4898 0.050 Uiso 1 1 calc R A .
Br2 Br -0.0106(11) 0.8267(8) 0.2213(4) 0.0448(4) Uani 0.719(5) 1 d PD B 1
Br3 Br -0.12070(14) 0.52519(11) 0.16511(8) 0.0451(3) Uani 0.719(5) 1 d PD B 1
Br4 Br -0.1901(3) 0.7383(3) 0.06905(14) 0.0784(7) Uani 0.719(5) 1 d PD B 1
Mg4 Mg -0.0725(5) 0.6948(4) 0.1406(3) 0.0347(7) Uani 0.719(5) 1 d PD B 1
O14 O 0.0509(4) 0.6862(4) 0.0936(2) 0.0486(15) Uani 0.719(5) 1 d PD B 1
C73 C 0.1407(7) 0.7634(7) 0.0894(4) 0.065(3) Uani 0.719(5) 1 d PD B 1
H73A H 0.1883 0.7752 0.1246 0.078 Uiso 0.719(5) 1 calc PR B 1
H73B H 0.1196 0.8257 0.0846 0.078 Uiso 0.719(5) 1 calc PR B 1
C74 C 0.1938(8) 0.7292(9) 0.0380(4) 0.061(3) Uani 0.719(5) 1 d PD B 1
H74A H 0.2500 0.6971 0.0492 0.073 Uiso 0.719(5) 1 calc PR B 1
H74B H 0.2233 0.7850 0.0173 0.073 Uiso 0.719(5) 1 calc PR B 1
C75 C 0.1058(10) 0.6557(9) 0.0020(4) 0.071(4) Uani 0.719(5) 1 d PD B 1
H75A H 0.0684 0.6894 -0.0236 0.085 Uiso 0.719(5) 1 calc PR B 1
H75B H 0.1326 0.6042 -0.0216 0.085 Uiso 0.719(5) 1 calc PR B 1
C76 C 0.0373(6) 0.6122(6) 0.0433(3) 0.063(2) Uani 0.719(5) 1 d PD B 1
H76A H -0.0361 0.5951 0.0273 0.075 Uiso 0.719(5) 1 calc PR B 1
H76B H 0.0563 0.5513 0.0531 0.075 Uiso 0.719(5) 1 calc PR B 1
Br2' Br -0.011(3) 0.831(2) 0.2246(11) 0.0448(4) Uani 0.281(5) 1 d PD B 5
Br3' Br -0.0980(3) 0.5368(3) 0.15054(18) 0.0451(3) Uani 0.281(5) 1 d PD B 5
Br4' Br -0.2117(7) 0.7516(9) 0.0792(4) 0.0784(7) Uani 0.281(5) 1 d PD B 5
Mg4' Mg -0.0732(12) 0.7124(11) 0.1379(7) 0.0347(7) Uani 0.281(5) 1 d PD B 5
O14' O 0.0438(11) 0.7313(11) 0.0844(6) 0.0486(15) Uani 0.281(5) 1 d PD B 5
C73' C 0.1491(15) 0.728(2) 0.1031(10) 0.065(3) Uani 0.281(5) 1 d PD B 5
H73C H 0.1479 0.6759 0.1280 0.078 Uiso 0.281(5) 1 calc PR B 5
H73D H 0.1861 0.7924 0.1249 0.078 Uiso 0.281(5) 1 calc PR B 5
C74' C 0.2020(17) 0.705(3) 0.0502(12) 0.061(3) Uani 0.281(5) 1 d PD B 5
H74C H 0.2603 0.6734 0.0579 0.073 Uiso 0.281(5) 1 calc PR B 5
H74D H 0.2280 0.7653 0.0322 0.073 Uiso 0.281(5) 1 calc PR B 5
C75' C 0.112(2) 0.634(3) 0.0138(14) 0.071(4) Uani 0.281(5) 1 d PD B 5
H75C H 0.1253 0.6260 -0.0273 0.085 Uiso 0.281(5) 1 calc PR B 5
H75D H 0.0961 0.5680 0.0270 0.085 Uiso 0.281(5) 1 calc PR B 5
C76' C 0.0284(9) 0.6873(11) 0.0252(6) 0.063(2) Uani 0.281(5) 1 d PD B 5
H76C H 0.0319 0.7392 0.0000 0.075 Uiso 0.281(5) 1 calc PR B 5
H76D H -0.0407 0.6409 0.0176 0.075 Uiso 0.281(5) 1 calc PR B 5
O15 O 0.7750(9) 0.7203(11) 0.3536(6) 0.164(3) Uiso 0.400(12) 1 d PRDU C 1
C77 C 0.8191(9) 0.6544(11) 0.3196(6) 0.111(3) Uiso 0.400(12) 1 d PRDU C 1
H77A H 0.8204 0.6654 0.2790 0.133 Uiso 0.400(12) 1 calc PR C 1
H77B H 0.7883 0.5841 0.3226 0.133 Uiso 0.400(12) 1 calc PR C 1
C78 C 0.9252(10) 0.6953(15) 0.3545(8) 0.092(3) Uiso 0.400(12) 1 d PDU C 1
H78A H 0.9329 0.6512 0.3832 0.110 Uiso 0.400(12) 1 calc PR C 1
H78B H 0.9816 0.6939 0.3282 0.110 Uiso 0.400(12) 1 calc PR C 1
C79 C 0.9388(13) 0.8018(15) 0.3856(11) 0.137(5) Uiso 0.400(12) 1 d PDU C 1
H79A H 0.9905 0.8170 0.4191 0.165 Uiso 0.400(12) 1 calc PR C 1
H79B H 0.9563 0.8523 0.3596 0.165 Uiso 0.400(12) 1 calc PR C 1
C80 C 0.8261(12) 0.7884(14) 0.4030(7) 0.086(3) Uiso 0.400(12) 1 d PDU C 1
H80A H 0.8166 0.7590 0.4390 0.103 Uiso 0.400(12) 1 calc PR C 1
H80B H 0.8026 0.8513 0.4068 0.103 Uiso 0.400(12) 1 calc PR C 1
O15' O 0.7685(9) 0.7057(10) 0.3592(6) 0.164(3) Uiso 0.600(12) 1 d PDU C 5
C77' C 0.7981(9) 0.6318(11) 0.3189(6) 0.111(3) Uiso 0.600(12) 1 d PDU C 5
H77C H 0.7981 0.6499 0.2796 0.133 Uiso 0.600(12) 1 calc PR C 5
H77D H 0.7512 0.5658 0.3184 0.133 Uiso 0.600(12) 1 calc PR C 5
C78' C 0.9088(9) 0.6340(10) 0.3430(6) 0.092(3) Uiso 0.600(12) 1 d PDU C 5
H78C H 0.9534 0.6200 0.3116 0.110 Uiso 0.600(12) 1 calc PR C 5
H78D H 0.9076 0.5846 0.3697 0.110 Uiso 0.600(12) 1 calc PR C 5
C79' C 0.9489(9) 0.7402(11) 0.3748(9) 0.137(5) Uiso 0.600(12) 1 d PDU C 5
H79C H 0.9898 0.7391 0.4109 0.165 Uiso 0.600(12) 1 calc PR C 5
H79D H 0.9943 0.7814 0.3505 0.165 Uiso 0.600(12) 1 calc PR C 5
C80' C 0.8533(9) 0.7827(9) 0.3879(6) 0.086(3) Uiso 0.600(12) 1 d PDU C 5
H80C H 0.8460 0.7940 0.4297 0.103 Uiso 0.600(12) 1 calc PR C 5
H80D H 0.8572 0.8456 0.3722 0.103 Uiso 0.600(12) 1 calc PR C 5
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'
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'
Br Br -0.2901 2.4595 '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
O8 Mg1 O3 110.81(13) . . ?
O8 Mg1 O9 91.84(12) . . ?
O3 Mg1 O9 92.63(13) . . ?
O8 Mg1 O2 91.29(11) . . ?
O3 Mg1 O2 157.63(12) . . ?
O9 Mg1 O2 89.97(12) . . ?
O8 Mg1 O1 151.39(12) . . ?
O3 Mg1 O1 97.78(12) . . ?
O9 Mg1 O1 87.75(12) . . ?
O2 Mg1 O1 60.11(10) . . ?
O8 Mg1 C1 121.03(13) . . ?
O3 Mg1 C1 128.04(14) . . ?
O9 Mg1 C1 82.85(13) . . ?
O2 Mg1 C1 30.52(11) . . ?
O1 Mg1 C1 30.60(11) . . ?
O8 Mg1 Br1 93.37(10) . . ?
O3 Mg1 Br1 88.55(10) . . ?
O9 Mg1 Br1 173.86(10) . . ?
O2 Mg1 Br1 86.67(8) . . ?
O1 Mg1 Br1 86.13(8) . . ?
C1 Mg1 Br1 91.68(9) . . ?
O8 Mg1 Mg2 145.45(10) . . ?
O3 Mg1 Mg2 78.86(9) . . ?
O9 Mg1 Mg2 121.52(10) . . ?
O2 Mg1 Mg2 80.86(8) . . ?
O1 Mg1 Mg2 38.36(7) . . ?
C1 Mg1 Mg2 61.02(9) . . ?
Br1 Mg1 Mg2 52.84(3) . . ?
O8 Mg1 Mg3 76.76(9) . . ?
O3 Mg1 Mg3 141.85(11) . . ?
O9 Mg1 Mg3 125.11(10) . . ?
O2 Mg1 Mg3 38.25(7) . . ?
O1 Mg1 Mg3 80.15(8) . . ?
C1 Mg1 Mg3 60.48(9) . . ?
Br1 Mg1 Mg3 53.32(3) . . ?
Mg2 Mg1 Mg3 76.45(4) . . ?
O5 Mg2 O4 178.53(13) . . ?
O5 Mg2 O11 91.48(12) . . ?
O4 Mg2 O11 88.27(12) . . ?
O5 Mg2 O10 87.95(12) . . ?
O4 Mg2 O10 90.61(12) . . ?
O11 Mg2 O10 91.09(13) . . ?
O5 Mg2 O1 93.75(11) . . ?
O4 Mg2 O1 87.71(12) . . ?
O11 Mg2 O1 93.76(12) . . ?
O10 Mg2 O1 174.82(13) . . ?
O5 Mg2 Br1 92.91(9) . . ?
O4 Mg2 Br1 87.29(9) . . ?
O11 Mg2 Br1 175.24(10) . . ?
O10 Mg2 Br1 87.24(10) . . ?
O1 Mg2 Br1 87.79(8) . . ?
O5 Mg2 Mg1 111.85(9) . . ?
O4 Mg2 Mg1 69.40(9) . . ?
O11 Mg2 Mg1 127.33(9) . . ?
O10 Mg2 Mg1 134.08(11) . . ?
O1 Mg2 Mg1 40.82(7) . . ?
Br1 Mg2 Mg1 52.28(3) . . ?
O6 Mg3 O7 178.39(13) . . ?
O6 Mg3 O13 91.17(12) . . ?
O7 Mg3 O13 90.41(12) . . ?
O6 Mg3 O12 90.69(12) . . ?
O7 Mg3 O12 89.04(12) . . ?
O13 Mg3 O12 87.88(13) . . ?
O6 Mg3 O2 90.13(11) . . ?
O7 Mg3 O2 89.97(11) . . ?
O13 Mg3 O2 98.08(12) . . ?
O12 Mg3 O2 173.97(13) . . ?
O6 Mg3 Br1 91.89(9) . . ?
O7 Mg3 Br1 86.51(9) . . ?
O13 Mg3 Br1 174.21(10) . . ?
O12 Mg3 Br1 87.17(10) . . ?
O2 Mg3 Br1 86.83(8) . . ?
O6 Mg3 Mg1 107.71(9) . . ?
O7 Mg3 Mg1 71.43(8) . . ?
O13 Mg3 Mg1 131.42(10) . . ?
O12 Mg3 Mg1 134.39(11) . . ?
O2 Mg3 Mg1 39.91(8) . . ?
Br1 Mg3 Mg1 51.90(3) . . ?
Mg1 Br1 Mg2 74.88(4) . . ?
Mg1 Br1 Mg3 74.78(4) . . ?
Mg2 Br1 Mg3 96.65(4) . . ?
C1 O1 Mg2 126.8(2) . . ?
C1 O1 Mg1 87.4(2) . . ?
Mg2 O1 Mg1 100.81(11) . . ?
C1 O2 Mg3 125.3(2) . . ?
C1 O2 Mg1 88.6(2) . . ?
Mg3 O2 Mg1 101.84(12) . . ?
C2 O3 Mg1 126.5(3) . . ?
C2 O4 Mg2 136.9(3) . . ?
C3 O5 Mg2 141.5(2) . . ?
C3 O6 Mg3 146.3(2) . . ?
C4 O7 Mg3 134.7(3) . . ?
C4 O8 Mg1 128.4(2) . . ?
C1 N1 C11 121.6(3) . . ?
C1 N1 C5 122.5(3) . . ?
C11 N1 C5 115.7(3) . . ?
C2 N2 C21 120.8(3) . . ?
C2 N2 C27 122.2(3) . . ?
C21 N2 C27 117.0(3) . . ?
C3 N3 C47 121.4(3) . . ?
C3 N3 C41 122.4(3) . . ?
C47 N3 C41 115.9(3) . . ?
C4 N4 C67 122.8(3) . . ?
C4 N4 C61 119.4(3) . . ?
C67 N4 C61 117.5(3) . . ?
O2 C1 O1 119.8(3) . . ?
O2 C1 N1 120.1(3) . . ?
O1 C1 N1 120.0(3) . . ?
O2 C1 Mg1 60.93(19) . . ?
O1 C1 Mg1 61.98(19) . . ?
N1 C1 Mg1 159.1(3) . . ?
O3 C2 O4 126.2(4) . . ?
O3 C2 N2 117.4(3) . . ?
O4 C2 N2 116.4(4) . . ?
O5 C3 O6 127.0(3) . . ?
O5 C3 N3 117.0(3) . . ?
O6 C3 N3 116.0(3) . . ?
O7 C4 O8 126.5(3) . . ?
O7 C4 N4 116.8(4) . . ?
O8 C4 N4 116.6(3) . . ?
C6 C5 C10 121.1(4) . . ?
C6 C5 N1 119.1(4) . . ?
C10 C5 N1 119.7(4) . . ?
C5 C6 C7 120.0(4) . . ?
C5 C6 H6A 120.0 . . ?
C7 C6 H6A 120.0 . . ?
C8 C7 C6 119.5(4) . . ?
C8 C7 H7A 120.2 . . ?
C6 C7 H7A 120.2 . . ?
C7 C8 C9 120.4(4) . . ?
C7 C8 H8A 119.8 . . ?
C9 C8 H8A 119.8 . . ?
C8 C9 C10 119.8(4) . . ?
C8 C9 H9A 120.1 . . ?
C10 C9 H9A 120.1 . . ?
C5 C10 C9 119.1(4) . . ?
C5 C10 H10A 120.5 . . ?
C9 C10 H10A 120.5 . . ?
C12 C11 C16 120.2(4) . . ?
C12 C11 N1 121.4(4) . . ?
C16 C11 N1 118.2(4) . . ?
C11 C12 C13 119.5(4) . . ?
C11 C12 H12A 120.3 . . ?
C13 C12 H12A 120.3 . . ?
C14 C13 C12 120.1(5) . . ?
C14 C13 H13A 120.0 . . ?
C12 C13 H13A 120.0 . . ?
C15 C14 C13 119.8(5) . . ?
C15 C14 H14A 120.1 . . ?
C13 C14 H14A 120.1 . . ?
C14 C15 C16 120.8(5) . . ?
C14 C15 H15A 119.6 . . ?
C16 C15 H15A 119.6 . . ?
C11 C16 C15 119.6(5) . . ?
C11 C16 H16A 120.2 . . ?
C15 C16 H16A 120.2 . . ?
C17 O9 C20 107.8(8) . . ?
C17 O9 Mg1 127.6(9) . . ?
C20 O9 Mg1 122.1(6) . . ?
O9 C17 C18 106.9(8) . . ?
O9 C17 H17A 110.3 . . ?
C18 C17 H17A 110.3 . . ?
O9 C17 H17B 110.3 . . ?
C18 C17 H17B 110.3 . . ?
H17A C17 H17B 108.6 . . ?
C17 C18 C19 106.2(11) . . ?
C17 C18 H18A 110.5 . . ?
C19 C18 H18A 110.5 . . ?
C17 C18 H18B 110.5 . . ?
C19 C18 H18B 110.5 . . ?
H18A C18 H18B 108.7 . . ?
C20 C19 C18 106.5(9) . . ?
C20 C19 H19A 110.4 . . ?
C18 C19 H19A 110.4 . . ?
C20 C19 H19B 110.4 . . ?
C18 C19 H19B 110.4 . . ?
H19A C19 H19B 108.6 . . ?
C19 C20 O9 107.7(8) . . ?
C19 C20 H20A 110.2 . . ?
O9 C20 H20A 110.2 . . ?
C19 C20 H20B 110.2 . . ?
O9 C20 H20B 110.2 . . ?
H20A C20 H20B 108.5 . . ?
C18' C17' H17C 110.6 . . ?
C18' C17' H17D 110.6 . . ?
H17C C17' H17D 108.7 . . ?
C19' C18' C17' 107.0(13) . . ?
C19' C18' H18C 110.3 . . ?
C17' C18' H18C 110.3 . . ?
C19' C18' H18D 110.3 . . ?
C17' C18' H18D 110.3 . . ?
H18C C18' H18D 108.6 . . ?
C18' C19' C20' 106.4(11) . . ?
C18' C19' H19C 110.4 . . ?
C20' C19' H19C 110.4 . . ?
C18' C19' H19D 110.4 . . ?
C20' C19' H19D 110.4 . . ?
H19C C19' H19D 108.6 . . ?
C19' C20' H20C 110.3 . . ?
C19' C20' H20D 110.3 . . ?
H20C C20' H20D 108.5 . . ?
C26 C21 C22 119.3(4) . . ?
C26 C21 N2 120.0(4) . . ?
C22 C21 N2 120.5(4) . . ?
C21 C22 C23 120.2(5) . . ?
C21 C22 H22A 119.9 . . ?
C23 C22 H22A 119.9 . . ?
C24 C23 C22 120.7(5) . . ?
C24 C23 H23A 119.7 . . ?
C22 C23 H23A 119.7 . . ?
C23 C24 C25 120.0(5) . . ?
C23 C24 H24A 120.0 . . ?
C25 C24 H24A 120.0 . . ?
C24 C25 C26 119.4(5) . . ?
C24 C25 H25A 120.3 . . ?
C26 C25 H25A 120.3 . . ?
C21 C26 C25 120.3(5) . . ?
C21 C26 H26A 119.8 . . ?
C25 C26 H26A 119.8 . . ?
C28 C27 C32 119.0(4) . . ?
C28 C27 N2 119.7(4) . . ?
C32 C27 N2 121.3(4) . . ?
C27 C28 C29 119.9(4) . . ?
C27 C28 H28A 120.1 . . ?
C29 C28 H28A 120.1 . . ?
C30 C29 C28 120.8(5) . . ?
C30 C29 H29A 119.6 . . ?
C28 C29 H29A 119.6 . . ?
C31 C30 C29 118.9(5) . . ?
C31 C30 H30A 120.5 . . ?
C29 C30 H30A 120.5 . . ?
C30 C31 C32 120.6(5) . . ?
C30 C31 H31A 119.7 . . ?
C32 C31 H31A 119.7 . . ?
C27 C32 C31 120.8(4) . . ?
C27 C32 H32A 119.6 . . ?
C31 C32 H32A 119.6 . . ?
C33 O10 C36 108.9(3) . . ?
C33 O10 Mg2 124.3(3) . . ?
C36 O10 Mg2 123.5(2) . . ?
O10 C33 C34 107.7(4) . . ?
O10 C33 H33A 110.2 . . ?
C34 C33 H33A 110.2 . . ?
O10 C33 H33B 110.2 . . ?
C34 C33 H33B 110.2 . . ?
H33A C33 H33B 108.5 . . ?
C33 C34 C35 103.9(4) . . ?
C33 C34 H34A 111.0 . . ?
C35 C34 H34A 111.0 . . ?
C33 C34 H34B 111.0 . . ?
C35 C34 H34B 111.0 . . ?
H34A C34 H34B 109.0 . . ?
C36 C35 C34 102.6(4) . . ?
C36 C35 H35A 111.2 . . ?
C34 C35 H35A 111.2 . . ?
C36 C35 H35B 111.2 . . ?
C34 C35 H35B 111.2 . . ?
H35A C35 H35B 109.2 . . ?
O10 C36 C35 104.9(4) . . ?
O10 C36 H36A 110.8 . . ?
C35 C36 H36A 110.8 . . ?
O10 C36 H36B 110.8 . . ?
C35 C36 H36B 110.8 . . ?
H36A C36 H36B 108.8 . . ?
C37 O11 C40 109.6(9) . . ?
C37 O11 Mg2 124.6(10) . . ?
C40 O11 Mg2 124.7(9) . . ?
O11 C37 C38 105.9(9) . . ?
O11 C37 H37A 110.5 . . ?
C38 C37 H37A 110.5 . . ?
O11 C37 H37B 110.5 . . ?
C38 C37 H37B 110.5 . . ?
H37A C37 H37B 108.7 . . ?
C37 C38 C39 103.0(13) . . ?
C37 C38 H38A 111.2 . . ?
C39 C38 H38A 111.2 . . ?
C37 C38 H38B 111.2 . . ?
C39 C38 H38B 111.2 . . ?
H38A C38 H38B 109.1 . . ?
C40 C39 C38 100.2(13) . . ?
C40 C39 H39A 111.7 . . ?
C38 C39 H39A 111.7 . . ?
C40 C39 H39B 111.7 . . ?
C38 C39 H39B 111.7 . . ?
H39A C39 H39B 109.5 . . ?
O11 C40 C39 103.8(11) . . ?
O11 C40 H40A 111.0 . . ?
C39 C40 H40A 111.0 . . ?
O11 C40 H40B 111.0 . . ?
C39 C40 H40B 111.0 . . ?
H40A C40 H40B 109.0 . . ?
C38' C37' H37C 110.8 . . ?
C38' C37' H37D 110.8 . . ?
H37C C37' H37D 108.9 . . ?
C37' C38' C39' 102.2(17) . . ?
C37' C38' H38C 111.3 . . ?
C39' C38' H38C 111.3 . . ?
C37' C38' H38D 111.3 . . ?
C39' C38' H38D 111.3 . . ?
H38C C38' H38D 109.2 . . ?
C40' C39' C38' 102.8(15) . . ?
C40' C39' H39C 111.2 . . ?
C38' C39' H39C 111.2 . . ?
C40' C39' H39D 111.2 . . ?
C38' C39' H39D 111.2 . . ?
H39C C39' H39D 109.1 . . ?
C39' C40' H40C 110.3 . . ?
C39' C40' H40D 110.3 . . ?
H40C C40' H40D 108.5 . . ?
C42 C41 C46 119.5(4) . . ?
C42 C41 N3 121.0(4) . . ?
C46 C41 N3 119.3(4) . . ?
C41 C42 C43 120.0(4) . . ?
C41 C42 H42A 120.0 . . ?
C43 C42 H42A 120.0 . . ?
C44 C43 C42 119.6(5) . . ?
C44 C43 H43A 120.2 . . ?
C42 C43 H43A 120.2 . . ?
C43 C44 C45 120.9(4) . . ?
C43 C44 H44A 119.5 . . ?
C45 C44 H44A 119.5 . . ?
C44 C45 C46 120.0(5) . . ?
C44 C45 H45A 120.0 . . ?
C46 C45 H45A 120.0 . . ?
C45 C46 C41 120.0(4) . . ?
C45 C46 H46A 120.0 . . ?
C41 C46 H46A 120.0 . . ?
C52 C47 C48 119.6(4) . . ?
C52 C47 N3 119.9(4) . . ?
C48 C47 N3 120.4(4) . . ?
C47 C48 C49 119.5(4) . . ?
C47 C48 H48A 120.2 . . ?
C49 C48 H48A 120.2 . . ?
C50 C49 C48 120.1(5) . . ?
C50 C49 H49A 119.9 . . ?
C48 C49 H49A 119.9 . . ?
C49 C50 C51 120.1(4) . . ?
C49 C50 H50A 120.0 . . ?
C51 C50 H50A 120.0 . . ?
C50 C51 C52 120.0(5) . . ?
C50 C51 H51A 120.0 . . ?
C52 C51 H51A 120.0 . . ?
C47 C52 C51 120.5(4) . . ?
C47 C52 H52A 119.7 . . ?
C51 C52 H52A 119.7 . . ?
C56 O12 C53 108.0(16) . . ?
C56 O12 Mg3 124.2(12) . . ?
C53 O12 Mg3 127.7(13) . . ?
O12 C53 C54 103.2(17) . . ?
O12 C53 H53A 111.1 . . ?
C54 C53 H53A 111.1 . . ?
O12 C53 H53B 111.1 . . ?
C54 C53 H53B 111.1 . . ?
H53A C53 H53B 109.1 . . ?
C53 C54 C55 97(2) . . ?
C53 C54 H54A 112.3 . . ?
C55 C54 H54A 112.3 . . ?
C53 C54 H54B 112.3 . . ?
C55 C54 H54B 112.3 . . ?
H54A C54 H54B 109.9 . . ?
C56 C55 C54 99.3(19) . . ?
C56 C55 H55A 111.9 . . ?
C54 C55 H55A 111.9 . . ?
C56 C55 H55B 111.9 . . ?
C54 C55 H55B 111.9 . . ?
H55A C55 H55B 109.6 . . ?
O12 C56 C55 106.8(15) . . ?
O12 C56 H56A 110.4 . . ?
C55 C56 H56A 110.4 . . ?
O12 C56 H56B 110.4 . . ?
C55 C56 H56B 110.4 . . ?
H56A C56 H56B 108.6 . . ?
C54' C53' H53C 110.5 . . ?
C54' C53' H53D 110.5 . . ?
H53C C53' H53D 108.7 . . ?
C53' C54' C55' 100.8(8) . . ?
C53' C54' H54C 111.6 . . ?
C55' C54' H54C 111.6 . . ?
C53' C54' H54D 111.6 . . ?
C55' C54' H54D 111.6 . . ?
H54C C54' H54D 109.4 . . ?
C56' C55' C54' 103.2(7) . . ?
C56' C55' H55C 111.1 . . ?
C54' C55' H55C 111.1 . . ?
C56' C55' H55D 111.1 . . ?
C54' C55' H55D 111.1 . . ?
H55C C55' H55D 109.1 . . ?
C55' C56' H56C 110.0 . . ?
C55' C56' H56D 110.0 . . ?
H56C C56' H56D 108.4 . . ?
C60 O13 C57 109.0(14) . . ?
C60 O13 Mg3 129.8(19) . . ?
C57 O13 Mg3 118.2(17) . . ?
O13 C57 C58 106.4(14) . . ?
O13 C57 H57A 110.4 . . ?
C58 C57 H57A 110.4 . . ?
O13 C57 H57B 110.4 . . ?
C58 C57 H57B 110.4 . . ?
H57A C57 H57B 108.6 . . ?
C57 C58 C59 101.1(19) . . ?
C57 C58 H58A 111.6 . . ?
C59 C58 H58A 111.6 . . ?
C57 C58 H58B 111.6 . . ?
C59 C58 H58B 111.6 . . ?
H58A C58 H58B 109.4 . . ?
C60 C59 C58 103(2) . . ?
C60 C59 H59A 111.2 . . ?
C58 C59 H59A 111.2 . . ?
C60 C59 H59B 111.2 . . ?
C58 C59 H59B 111.2 . . ?
H59A C59 H59B 109.1 . . ?
O13 C60 C59 106.4(16) . . ?
O13 C60 H60A 110.4 . . ?
C59 C60 H60A 110.4 . . ?
O13 C60 H60B 110.4 . . ?
C59 C60 H60B 110.4 . . ?
H60A C60 H60B 108.6 . . ?
C58' C57' H57C 110.1 . . ?
C58' C57' H57D 110.1 . . ?
H57C C57' H57D 108.4 . . ?
C57' C58' C59' 102.2(7) . . ?
C57' C58' H58C 111.3 . . ?
C59' C58' H58C 111.3 . . ?
C57' C58' H58D 111.3 . . ?
C59' C58' H58D 111.3 . . ?
H58C C58' H58D 109.2 . . ?
C58' C59' C60' 99.4(10) . . ?
C58' C59' H59C 111.9 . . ?
C60' C59' H59C 111.9 . . ?
C58' C59' H59D 111.9 . . ?
C60' C59' H59D 111.9 . . ?
H59C C59' H59D 109.6 . . ?
C59' C60' H60C 110.9 . . ?
C59' C60' H60D 110.9 . . ?
H60C C60' H60D 109.0 . . ?
C62 C61 C66 120.2(4) . . ?
C62 C61 N4 118.7(4) . . ?
C66 C61 N4 121.1(4) . . ?
C61 C62 C63 120.2(6) . . ?
C61 C62 H62A 119.9 . . ?
C63 C62 H62A 119.9 . . ?
C64 C63 C62 120.2(6) . . ?
C64 C63 H63A 119.9 . . ?
C62 C63 H63A 119.9 . . ?
C63 C64 C65 120.9(5) . . ?
C63 C64 H64A 119.5 . . ?
C65 C64 H64A 119.5 . . ?
C64 C65 C66 119.1(6) . . ?
C64 C65 H65A 120.4 . . ?
C66 C65 H65A 120.4 . . ?
C61 C66 C65 119.4(5) . . ?
C61 C66 H66A 120.3 . . ?
C65 C66 H66A 120.3 . . ?
C72 C67 C68 119.7(4) . . ?
C72 C67 N4 121.9(4) . . ?
C68 C67 N4 118.4(4) . . ?
C69 C68 C67 120.2(5) . . ?
C69 C68 H68A 119.9 . . ?
C67 C68 H68A 119.9 . . ?
C70 C69 C68 120.4(5) . . ?
C70 C69 H69A 119.8 . . ?
C68 C69 H69A 119.8 . . ?
C69 C70 C71 119.8(4) . . ?
C69 C70 H70A 120.1 . . ?
C71 C70 H70A 120.1 . . ?
C70 C71 C72 120.6(5) . . ?
C70 C71 H71A 119.7 . . ?
C72 C71 H71A 119.7 . . ?
C67 C72 C71 119.4(4) . . ?
C67 C72 H72A 120.3 . . ?
C71 C72 H72A 120.3 . . ?
O14 Mg4 Br2 106.9(4) . . ?
O14 Mg4 Br4 100.3(3) . . ?
Br2 Mg4 Br4 113.3(4) . . ?
O14 Mg4 Br3 101.1(2) . . ?
Br2 Mg4 Br3 115.9(4) . . ?
Br4 Mg4 Br3 116.6(3) . . ?
C73 O14 C76 109.3(5) . . ?
C73 O14 Mg4 127.6(5) . . ?
C76 O14 Mg4 119.0(4) . . ?
O14 C73 C74 106.7(6) . . ?
O14 C73 H73A 110.4 . . ?
C74 C73 H73A 110.4 . . ?
O14 C73 H73B 110.4 . . ?
C74 C73 H73B 110.4 . . ?
H73A C73 H73B 108.6 . . ?
C73 C74 C75 102.6(7) . . ?
C73 C74 H74A 111.3 . . ?
C75 C74 H74A 111.3 . . ?
C73 C74 H74B 111.3 . . ?
C75 C74 H74B 111.3 . . ?
H74A C74 H74B 109.2 . . ?
C76 C75 C74 104.9(7) . . ?
C76 C75 H75A 110.8 . . ?
C74 C75 H75A 110.8 . . ?
C76 C75 H75B 110.8 . . ?
C74 C75 H75B 110.8 . . ?
H75A C75 H75B 108.8 . . ?
O14 C76 C75 106.4(6) . . ?
O14 C76 H76A 110.4 . . ?
C75 C76 H76A 110.4 . . ?
O14 C76 H76B 110.4 . . ?
C75 C76 H76B 110.4 . . ?
H76A C76 H76B 108.6 . . ?
O14' Mg4' Br4' 100.3(7) . . ?
O14' Mg4' Br2' 106.2(11) . . ?
Br4' Mg4' Br2' 114.5(10) . . ?
O14' Mg4' Br3' 103.0(7) . . ?
Br4' Mg4' Br3' 115.2(7) . . ?
Br2' Mg4' Br3' 115.2(10) . . ?
C76' O14' C73' 105.7(12) . . ?
C76' O14' Mg4' 121.7(10) . . ?
C73' O14' Mg4' 121.5(12) . . ?
O14' C73' C74' 106.5(14) . . ?
O14' C73' H73C 110.4 . . ?
C74' C73' H73C 110.4 . . ?
O14' C73' H73D 110.4 . . ?
C74' C73' H73D 110.4 . . ?
H73C C73' H73D 108.6 . . ?
C73' C74' C75' 100.0(15) . . ?
C73' C74' H74C 111.8 . . ?
C75' C74' H74C 111.8 . . ?
C73' C74' H74D 111.8 . . ?
C75' C74' H74D 111.8 . . ?
H74C C74' H74D 109.5 . . ?
C76' C75' C74' 99.6(15) . . ?
C76' C75' H75C 111.9 . . ?
C74' C75' H75C 111.9 . . ?
C76' C75' H75D 111.9 . . ?
C74' C75' H75D 111.9 . . ?
H75C C75' H75D 109.6 . . ?
O14' C76' C75' 107.5(13) . . ?
O14' C76' H76C 110.2 . . ?
C75' C76' H76C 110.2 . . ?
O14' C76' H76D 110.2 . . ?
C75' C76' H76D 110.2 . . ?
H76C C76' H76D 108.5 . . ?
C77 O15 C80 126.0(9) . . ?
O15 C77 C78 90.6(7) . . ?
O15 C77 H77A 113.5 . . ?
C78 C77 H77A 113.5 . . ?
O15 C77 H77B 113.5 . . ?
C78 C77 H77B 113.5 . . ?
H77A C77 H77B 110.8 . . ?
C79 C78 C77 113.8(10) . . ?
C79 C78 H78A 108.8 . . ?
C77 C78 H78A 108.8 . . ?
C79 C78 H78B 108.8 . . ?
C77 C78 H78B 108.8 . . ?
H78A C78 H78B 107.7 . . ?
C80 C79 C78 95.6(10) . . ?
C80 C79 H79A 112.6 . . ?
C78 C79 H79A 112.6 . . ?
C80 C79 H79B 112.6 . . ?
C78 C79 H79B 112.6 . . ?
H79A C79 H79B 110.1 . . ?
O15 C80 C79 98.3(10) . . ?
O15 C80 H80A 112.1 . . ?
C79 C80 H80A 112.1 . . ?
O15 C80 H80B 112.1 . . ?
C79 C80 H80B 112.1 . . ?
H80A C80 H80B 109.7 . . ?
C80' O15' C77' 115.6(10) . . ?
O15' C77' C78' 101.9(9) . . ?
O15' C77' H77C 111.4 . . ?
C78' C77' H77C 111.4 . . ?
O15' C77' H77D 111.4 . . ?
C78' C77' H77D 111.4 . . ?
H77C C77' H77D 109.2 . . ?
C77' C78' C79' 104.5(8) . . ?
C77' C78' H78C 110.9 . . ?
C79' C78' H78C 110.9 . . ?
C77' C78' H78D 110.9 . . ?
C79' C78' H78D 110.9 . . ?
H78C C78' H78D 108.9 . . ?
C80' C79' C78' 107.4(8) . . ?
C80' C79' H79C 110.2 . . ?
C78' C79' H79C 110.2 . . ?
C80' C79' H79D 110.2 . . ?
C78' C79' H79D 110.2 . . ?
H79C C79' H79D 108.5 . . ?
O15' C80' C79' 102.5(9) . . ?
O15' C80' H80C 111.3 . . ?
C79' C80' H80C 111.3 . . ?
O15' C80' H80D 111.3 . . ?
C79' C80' H80D 111.3 . . ?
H80C C80' H80D 109.2 . . ?
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
Mg1 O8 1.968(3) . ?
Mg1 O3 1.981(3) . ?
Mg1 O9 2.087(3) . ?
Mg1 O2 2.189(3) . ?
Mg1 O1 2.213(3) . ?
Mg1 C1 2.504(4) . ?
Mg1 Br1 2.7243(14) . ?
Mg1 Mg2 3.3250(18) . ?
Mg1 Mg3 3.3403(18) . ?
Mg2 O5 2.005(3) . ?
Mg2 O4 2.017(3) . ?
Mg2 O11 2.078(3) . ?
Mg2 O10 2.096(3) . ?
Mg2 O1 2.101(3) . ?
Mg2 Br1 2.7450(14) . ?
Mg3 O6 1.995(3) . ?
Mg3 O7 2.017(3) . ?
Mg3 O13 2.073(3) . ?
Mg3 O12 2.102(3) . ?
Mg3 O2 2.113(3) . ?
Mg3 Br1 2.7763(14) . ?
O1 C1 1.276(4) . ?
O2 C1 1.272(4) . ?
O3 C2 1.242(5) . ?
O4 C2 1.273(5) . ?
O5 C3 1.259(4) . ?
O6 C3 1.259(4) . ?
O7 C4 1.259(5) . ?
O8 C4 1.262(5) . ?
N1 C1 1.353(5) . ?
N1 C11 1.437(5) . ?
N1 C5 1.462(5) . ?
N2 C2 1.394(5) . ?
N2 C21 1.431(5) . ?
N2 C27 1.440(5) . ?
N3 C3 1.392(5) . ?
N3 C47 1.435(5) . ?
N3 C41 1.441(5) . ?
N4 C4 1.390(5) . ?
N4 C67 1.437(5) . ?
N4 C61 1.442(5) . ?
C5 C6 1.370(6) . ?
C5 C10 1.374(6) . ?
C6 C7 1.387(6) . ?
C6 H6A 0.9500 . ?
C7 C8 1.374(7) . ?
C7 H7A 0.9500 . ?
C8 C9 1.386(7) . ?
C8 H8A 0.9500 . ?
C9 C10 1.393(6) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C11 C12 1.360(6) . ?
C11 C16 1.366(6) . ?
C12 C13 1.402(7) . ?
C12 H12A 0.9500 . ?
C13 C14 1.376(7) . ?
C13 H13A 0.9500 . ?
C14 C15 1.339(8) . ?
C14 H14A 0.9500 . ?
C15 C16 1.400(7) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
O9 C17 1.419(11) . ?
O9 C20 1.449(10) . ?
C17 C18 1.459(14) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.485(19) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.447(14) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C17' C18' 1.478(16) . ?
C17' H17C 0.9900 . ?
C17' H17D 0.9900 . ?
C18' C19' 1.472(19) . ?
C18' H18C 0.9900 . ?
C18' H18D 0.9900 . ?
C19' C20' 1.476(16) . ?
C19' H19C 0.9900 . ?
C19' H19D 0.9900 . ?
C20' H20C 0.9900 . ?
C20' H20D 0.9900 . ?
C21 C26 1.371(6) . ?
C21 C22 1.375(7) . ?
C22 C23 1.391(7) . ?
C22 H22A 0.9500 . ?
C23 C24 1.355(8) . ?
C23 H23A 0.9500 . ?
C24 C25 1.378(8) . ?
C24 H24A 0.9500 . ?
C25 C26 1.405(7) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 C28 1.379(6) . ?
C27 C32 1.381(6) . ?
C28 C29 1.392(7) . ?
C28 H28A 0.9500 . ?
C29 C30 1.381(7) . ?
C29 H29A 0.9500 . ?
C30 C31 1.370(7) . ?
C30 H30A 0.9500 . ?
C31 C32 1.383(7) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
O10 C33 1.429(5) . ?
O10 C36 1.458(5) . ?
C33 C34 1.471(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.517(7) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.493(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
O11 C37 1.450(10) . ?
O11 C40 1.453(10) . ?
C37 C38 1.521(14) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.548(15) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.526(16) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C37' C38' 1.524(17) . ?
C37' H37C 0.9900 . ?
C37' H37D 0.9900 . ?
C38' C39' 1.536(17) . ?
C38' H38C 0.9900 . ?
C38' H38D 0.9900 . ?
C39' C40' 1.520(17) . ?
C39' H39C 0.9900 . ?
C39' H39D 0.9900 . ?
C40' H40C 0.9900 . ?
C40' H40D 0.9900 . ?
C41 C42 1.385(6) . ?
C41 C46 1.389(6) . ?
C42 C43 1.400(6) . ?
C42 H42A 0.9500 . ?
C43 C44 1.362(7) . ?
C43 H43A 0.9500 . ?
C44 C45 1.378(7) . ?
C44 H44A 0.9500 . ?
C45 C46 1.381(6) . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
C47 C52 1.365(6) . ?
C47 C48 1.391(6) . ?
C48 C49 1.406(6) . ?
C48 H48A 0.9500 . ?
C49 C50 1.365(7) . ?
C49 H49A 0.9500 . ?
C50 C51 1.377(7) . ?
C50 H50A 0.9500 . ?
C51 C52 1.396(6) . ?
C51 H51A 0.9500 . ?
C52 H52A 0.9500 . ?
O12 C56 1.441(16) . ?
O12 C53 1.448(16) . ?
C53 C54 1.460(19) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.61(2) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.449(17) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C53' C54' 1.461(12) . ?
C53' H53C 0.9900 . ?
C53' H53D 0.9900 . ?
C54' C55' 1.588(13) . ?
C54' H54C 0.9900 . ?
C54' H54D 0.9900 . ?
C55' C56' 1.446(9) . ?
C55' H55C 0.9900 . ?
C55' H55D 0.9900 . ?
C56' H56C 0.9900 . ?
C56' H56D 0.9900 . ?
O13 C60 1.437(15) . ?
O13 C57 1.442(15) . ?
C57 C58 1.511(17) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.52(2) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.513(18) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C57' C58' 1.502(10) . ?
C57' H57C 0.9900 . ?
C57' H57D 0.9900 . ?
C58' C59' 1.534(11) . ?
C58' H58C 0.9900 . ?
C58' H58D 0.9900 . ?
C59' C60' 1.535(11) . ?
C59' H59C 0.9900 . ?
C59' H59D 0.9900 . ?
C60' H60C 0.9900 . ?
C60' H60D 0.9900 . ?
C61 C62 1.371(7) . ?
C61 C66 1.385(7) . ?
C62 C63 1.374(8) . ?
C62 H62A 0.9500 . ?
C63 C64 1.361(9) . ?
C63 H63A 0.9500 . ?
C64 C65 1.379(9) . ?
C64 H64A 0.9500 . ?
C65 C66 1.396(7) . ?
C65 H65A 0.9500 . ?
C66 H66A 0.9500 . ?
C67 C72 1.386(6) . ?
C67 C68 1.390(6) . ?
C68 C69 1.379(6) . ?
C68 H68A 0.9500 . ?
C69 C70 1.371(7) . ?
C69 H69A 0.9500 . ?
C70 C71 1.383(7) . ?
C70 H70A 0.9500 . ?
C71 C72 1.388(6) . ?
C71 H71A 0.9500 . ?
C72 H72A 0.9500 . ?
Br2 Mg4 2.446(5) . ?
Br3 Mg4 2.467(4) . ?
Br4 Mg4 2.463(5) . ?
Mg4 O14 2.023(6) . ?
O14 C73 1.433(8) . ?
O14 C76 1.446(7) . ?
C73 C74 1.503(9) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.512(10) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.456(12) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
Br2' Mg4' 2.444(14) . ?
Br3' Mg4' 2.464(13) . ?
Br4' Mg4' 2.440(14) . ?
Mg4' O14' 2.027(14) . ?
O14' C76' 1.438(13) . ?
O14' C73' 1.451(15) . ?
C73' C74' 1.487(16) . ?
C73' H73C 0.9900 . ?
C73' H73D 0.9900 . ?
C74' C75' 1.521(17) . ?
C74' H74C 0.9900 . ?
C74' H74D 0.9900 . ?
C75' C76' 1.476(17) . ?
C75' H75C 0.9900 . ?
C75' H75D 0.9900 . ?
C76' H76C 0.9900 . ?
C76' H76D 0.9900 . ?
O15 C77 1.3840 . ?
O15 C80 1.442(2) . ?
C77 C78 1.544(4) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C79 1.542(4) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C80 1.537(4) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
O15' C80' 1.443(2) . ?
O15' C77' 1.443(2) . ?
C77' C78' 1.535(4) . ?
C77' H77C 0.9900 . ?
C77' H77D 0.9900 . ?
C78' C79' 1.542(4) . ?
C78' H78C 0.9900 . ?
C78' H78D 0.9900 . ?
C79' C80' 1.535(4) . ?
C79' H79C 0.9900 . ?
C79' H79D 0.9900 . ?
C80' H80C 0.9900 . ?
C80' H80D 0.9900 . ?
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
O8 Mg1 Mg2 O5 62.1(2) . . . . ?
O3 Mg1 Mg2 O5 172.76(13) . . . . ?
O9 Mg1 Mg2 O5 -101.02(15) . . . . ?
O2 Mg1 Mg2 O5 -16.71(12) . . . . ?
O1 Mg1 Mg2 O5 -69.12(14) . . . . ?
C1 Mg1 Mg2 O5 -41.44(14) . . . . ?
Br1 Mg1 Mg2 O5 76.05(10) . . . . ?
Mg3 Mg1 Mg2 O5 22.08(10) . . . . ?
O8 Mg1 Mg2 O4 -117.0(2) . . . . ?
O3 Mg1 Mg2 O4 -6.41(13) . . . . ?
O9 Mg1 Mg2 O4 79.81(15) . . . . ?
O2 Mg1 Mg2 O4 164.12(12) . . . . ?
O1 Mg1 Mg2 O4 111.71(15) . . . . ?
C1 Mg1 Mg2 O4 139.38(14) . . . . ?
Br1 Mg1 Mg2 O4 -103.12(10) . . . . ?
Mg3 Mg1 Mg2 O4 -157.09(10) . . . . ?
O8 Mg1 Mg2 O11 172.07(19) . . . . ?
O3 Mg1 Mg2 O11 -77.30(15) . . . . ?
O9 Mg1 Mg2 O11 8.92(17) . . . . ?
O2 Mg1 Mg2 O11 93.22(14) . . . . ?
O1 Mg1 Mg2 O11 40.82(15) . . . . ?
C1 Mg1 Mg2 O11 68.49(15) . . . . ?
Br1 Mg1 Mg2 O11 -174.02(12) . . . . ?
Mg3 Mg1 Mg2 O11 132.02(12) . . . . ?
O8 Mg1 Mg2 O10 -47.4(2) . . . . ?
O3 Mg1 Mg2 O10 63.21(16) . . . . ?
O9 Mg1 Mg2 O10 149.43(16) . . . . ?
O2 Mg1 Mg2 O10 -126.26(15) . . . . ?
O1 Mg1 Mg2 O10 -178.67(18) . . . . ?
C1 Mg1 Mg2 O10 -150.99(17) . . . . ?
Br1 Mg1 Mg2 O10 -33.50(13) . . . . ?
Mg3 Mg1 Mg2 O10 -87.47(13) . . . . ?
O8 Mg1 Mg2 O1 131.3(2) . . . . ?
O3 Mg1 Mg2 O1 -118.12(15) . . . . ?
O9 Mg1 Mg2 O1 -31.90(15) . . . . ?
O2 Mg1 Mg2 O1 52.41(13) . . . . ?
C1 Mg1 Mg2 O1 27.68(14) . . . . ?
Br1 Mg1 Mg2 O1 145.17(12) . . . . ?
Mg3 Mg1 Mg2 O1 91.20(11) . . . . ?
O8 Mg1 Mg2 Br1 -13.92(17) . . . . ?
O3 Mg1 Mg2 Br1 96.72(10) . . . . ?
O9 Mg1 Mg2 Br1 -177.07(12) . . . . ?
O2 Mg1 Mg2 Br1 -92.76(8) . . . . ?
O1 Mg1 Mg2 Br1 -145.17(12) . . . . ?
C1 Mg1 Mg2 Br1 -117.49(11) . . . . ?
Mg3 Mg1 Mg2 Br1 -53.97(3) . . . . ?
O8 Mg1 Mg3 O6 177.40(13) . . . . ?
O3 Mg1 Mg3 O6 -75.66(19) . . . . ?
O9 Mg1 Mg3 O6 94.58(15) . . . . ?
O2 Mg1 Mg3 O6 67.79(14) . . . . ?
O1 Mg1 Mg3 O6 14.42(12) . . . . ?
C1 Mg1 Mg3 O6 39.52(14) . . . . ?
Br1 Mg1 Mg3 O6 -78.09(10) . . . . ?
Mg2 Mg1 Mg3 O6 -24.61(10) . . . . ?
O8 Mg1 Mg3 O7 -4.03(13) . . . . ?
O3 Mg1 Mg3 O7 102.91(19) . . . . ?
O9 Mg1 Mg3 O7 -86.84(15) . . . . ?
O2 Mg1 Mg3 O7 -113.64(15) . . . . ?
O1 Mg1 Mg3 O7 -167.01(12) . . . . ?
C1 Mg1 Mg3 O7 -141.90(14) . . . . ?
Br1 Mg1 Mg3 O7 100.48(9) . . . . ?
Mg2 Mg1 Mg3 O7 153.96(10) . . . . ?
O8 Mg1 Mg3 O13 69.33(15) . . . . ?
O3 Mg1 Mg3 O13 176.26(19) . . . . ?
O9 Mg1 Mg3 O13 -13.49(18) . . . . ?
O2 Mg1 Mg3 O13 -40.29(16) . . . . ?
O1 Mg1 Mg3 O13 -93.65(14) . . . . ?
C1 Mg1 Mg3 O13 -68.55(16) . . . . ?
Br1 Mg1 Mg3 O13 173.83(13) . . . . ?
Mg2 Mg1 Mg3 O13 -132.69(13) . . . . ?
O8 Mg1 Mg3 O12 -73.31(16) . . . . ?
O3 Mg1 Mg3 O12 33.6(2) . . . . ?
O9 Mg1 Mg3 O12 -156.12(16) . . . . ?
O2 Mg1 Mg3 O12 177.08(18) . . . . ?
O1 Mg1 Mg3 O12 123.72(15) . . . . ?
C1 Mg1 Mg3 O12 148.82(17) . . . . ?
Br1 Mg1 Mg3 O12 31.20(12) . . . . ?
Mg2 Mg1 Mg3 O12 84.68(13) . . . . ?
O8 Mg1 Mg3 O2 109.61(15) . . . . ?
O3 Mg1 Mg3 O2 -143.4(2) . . . . ?
O9 Mg1 Mg3 O2 26.80(15) . . . . ?
O1 Mg1 Mg3 O2 -53.36(13) . . . . ?
C1 Mg1 Mg3 O2 -28.26(14) . . . . ?
Br1 Mg1 Mg3 O2 -145.88(12) . . . . ?
Mg2 Mg1 Mg3 O2 -92.40(12) . . . . ?
O8 Mg1 Mg3 Br1 -104.51(10) . . . . ?
O3 Mg1 Mg3 Br1 2.43(16) . . . . ?
O9 Mg1 Mg3 Br1 172.68(12) . . . . ?
O2 Mg1 Mg3 Br1 145.88(12) . . . . ?
O1 Mg1 Mg3 Br1 92.51(8) . . . . ?
C1 Mg1 Mg3 Br1 117.62(11) . . . . ?
Mg2 Mg1 Mg3 Br1 53.48(3) . . . . ?
O8 Mg1 Br1 Mg2 172.15(10) . . . . ?
O3 Mg1 Br1 Mg2 -77.09(10) . . . . ?
O9 Mg1 Br1 Mg2 24.1(10) . . . . ?
O2 Mg1 Br1 Mg2 81.05(8) . . . . ?
O1 Mg1 Br1 Mg2 20.81(7) . . . . ?
C1 Mg1 Br1 Mg2 50.93(10) . . . . ?
Mg3 Mg1 Br1 Mg2 101.41(4) . . . . ?
O8 Mg1 Br1 Mg3 70.74(9) . . . . ?
O3 Mg1 Br1 Mg3 -178.50(10) . . . . ?
O9 Mg1 Br1 Mg3 -77.3(10) . . . . ?
O2 Mg1 Br1 Mg3 -20.36(8) . . . . ?
O1 Mg1 Br1 Mg3 -80.60(8) . . . . ?
C1 Mg1 Br1 Mg3 -50.48(10) . . . . ?
Mg2 Mg1 Br1 Mg3 -101.41(4) . . . . ?
O5 Mg2 Br1 Mg1 -115.59(9) . . . . ?
O4 Mg2 Br1 Mg1 65.87(9) . . . . ?
O11 Mg2 Br1 Mg1 87.1(12) . . . . ?
O10 Mg2 Br1 Mg1 156.61(9) . . . . ?
O1 Mg2 Br1 Mg1 -21.94(8) . . . . ?
O5 Mg2 Br1 Mg3 -43.37(9) . . . . ?
O4 Mg2 Br1 Mg3 138.09(9) . . . . ?
O11 Mg2 Br1 Mg3 159.4(12) . . . . ?
O10 Mg2 Br1 Mg3 -131.17(8) . . . . ?
O1 Mg2 Br1 Mg3 50.28(8) . . . . ?
Mg1 Mg2 Br1 Mg3 72.22(4) . . . . ?
O6 Mg3 Br1 Mg1 111.16(9) . . . . ?
O7 Mg3 Br1 Mg1 -69.04(9) . . . . ?
O13 Mg3 Br1 Mg1 -127.0(9) . . . . ?
O12 Mg3 Br1 Mg1 -158.25(9) . . . . ?
O2 Mg3 Br1 Mg1 21.13(8) . . . . ?
O6 Mg3 Br1 Mg2 38.85(9) . . . . ?
O7 Mg3 Br1 Mg2 -141.35(9) . . . . ?
O13 Mg3 Br1 Mg2 160.7(9) . . . . ?
O12 Mg3 Br1 Mg2 129.45(9) . . . . ?
O2 Mg3 Br1 Mg2 -51.18(8) . . . . ?
Mg1 Mg3 Br1 Mg2 -72.31(4) . . . . ?
O5 Mg2 O1 C1 24.7(3) . . . . ?
O4 Mg2 O1 C1 -155.4(3) . . . . ?
O11 Mg2 O1 C1 116.5(3) . . . . ?
O10 Mg2 O1 C1 -84.3(14) . . . . ?
Br1 Mg2 O1 C1 -68.0(3) . . . . ?
Mg1 Mg2 O1 C1 -94.9(3) . . . . ?
O5 Mg2 O1 Mg1 119.65(12) . . . . ?
O4 Mg2 O1 Mg1 -60.50(12) . . . . ?
O11 Mg2 O1 Mg1 -148.61(11) . . . . ?
O10 Mg2 O1 Mg1 10.6(14) . . . . ?
Br1 Mg2 O1 Mg1 26.88(9) . . . . ?
O8 Mg1 O1 C1 10.0(4) . . . . ?
O3 Mg1 O1 C1 -172.1(2) . . . . ?
O9 Mg1 O1 C1 -79.7(2) . . . . ?
O2 Mg1 O1 C1 11.52(19) . . . . ?
Br1 Mg1 O1 C1 99.9(2) . . . . ?
Mg2 Mg1 O1 C1 127.1(2) . . . . ?
Mg3 Mg1 O1 C1 46.48(19) . . . . ?
O8 Mg1 O1 Mg2 -117.1(2) . . . . ?
O3 Mg1 O1 Mg2 60.86(13) . . . . ?
O9 Mg1 O1 Mg2 153.20(13) . . . . ?
O2 Mg1 O1 Mg2 -115.53(13) . . . . ?
C1 Mg1 O1 Mg2 -127.1(2) . . . . ?
Br1 Mg1 O1 Mg2 -27.15(9) . . . . ?
Mg3 Mg1 O1 Mg2 -80.57(9) . . . . ?
O6 Mg3 O2 C1 -21.4(3) . . . . ?
O7 Mg3 O2 C1 157.0(3) . . . . ?
O13 Mg3 O2 C1 -112.6(3) . . . . ?
O12 Mg3 O2 C1 76.4(12) . . . . ?
Br1 Mg3 O2 C1 70.5(3) . . . . ?
Mg1 Mg3 O2 C1 96.7(3) . . . . ?
O6 Mg3 O2 Mg1 -118.13(12) . . . . ?
O7 Mg3 O2 Mg1 60.27(12) . . . . ?
O13 Mg3 O2 Mg1 150.67(11) . . . . ?
O12 Mg3 O2 Mg1 -20.3(12) . . . . ?
Br1 Mg3 O2 Mg1 -26.24(9) . . . . ?
O8 Mg1 O2 C1 167.7(2) . . . . ?
O3 Mg1 O2 C1 -21.0(4) . . . . ?
O9 Mg1 O2 C1 75.9(2) . . . . ?
O1 Mg1 O2 C1 -11.5(2) . . . . ?
Br1 Mg1 O2 C1 -99.0(2) . . . . ?
Mg2 Mg1 O2 C1 -46.1(2) . . . . ?
Mg3 Mg1 O2 C1 -125.8(2) . . . . ?
O8 Mg1 O2 Mg3 -66.52(13) . . . . ?
O3 Mg1 O2 Mg3 104.8(3) . . . . ?
O9 Mg1 O2 Mg3 -158.36(12) . . . . ?
O1 Mg1 O2 Mg3 114.23(13) . . . . ?
C1 Mg1 O2 Mg3 125.8(2) . . . . ?
Br1 Mg1 O2 Mg3 26.79(9) . . . . ?
Mg2 Mg1 O2 Mg3 79.67(9) . . . . ?
O8 Mg1 O3 C2 147.6(3) . . . . ?
O9 Mg1 O3 C2 -119.4(3) . . . . ?
O2 Mg1 O3 C2 -23.1(6) . . . . ?
O1 Mg1 O3 C2 -31.3(4) . . . . ?
C1 Mg1 O3 C2 -36.4(4) . . . . ?
Br1 Mg1 O3 C2 54.6(3) . . . . ?
Mg2 Mg1 O3 C2 2.2(3) . . . . ?
Mg3 Mg1 O3 C2 52.6(4) . . . . ?
O5 Mg2 O4 C2 -133(5) . . . . ?
O11 Mg2 O4 C2 147.1(4) . . . . ?
O10 Mg2 O4 C2 -121.8(4) . . . . ?
O1 Mg2 O4 C2 53.3(4) . . . . ?
Br1 Mg2 O4 C2 -34.6(4) . . . . ?
Mg1 Mg2 O4 C2 15.9(4) . . . . ?
O4 Mg2 O5 C3 130(5) . . . . ?
O11 Mg2 O5 C3 -149.8(4) . . . . ?
O10 Mg2 O5 C3 119.2(4) . . . . ?
O1 Mg2 O5 C3 -55.9(4) . . . . ?
Br1 Mg2 O5 C3 32.1(4) . . . . ?
Mg1 Mg2 O5 C3 -18.2(4) . . . . ?
O7 Mg3 O6 C3 -23(5) . . . . ?
O13 Mg3 O6 C3 168.9(5) . . . . ?
O12 Mg3 O6 C3 -103.2(5) . . . . ?
O2 Mg3 O6 C3 70.9(5) . . . . ?
Br1 Mg3 O6 C3 -16.0(5) . . . . ?
Mg1 Mg3 O6 C3 34.4(5) . . . . ?
O6 Mg3 O7 C4 55(5) . . . . ?
O13 Mg3 O7 C4 -136.9(4) . . . . ?
O12 Mg3 O7 C4 135.2(4) . . . . ?
O2 Mg3 O7 C4 -38.8(4) . . . . ?
Br1 Mg3 O7 C4 48.0(4) . . . . ?
Mg1 Mg3 O7 C4 -2.8(3) . . . . ?
O3 Mg1 O8 C4 -128.1(3) . . . . ?
O9 Mg1 O8 C4 138.4(3) . . . . ?
O2 Mg1 O8 C4 48.4(3) . . . . ?
O1 Mg1 O8 C4 49.7(5) . . . . ?
C1 Mg1 O8 C4 55.6(4) . . . . ?
Br1 Mg1 O8 C4 -38.4(3) . . . . ?
Mg2 Mg1 O8 C4 -27.3(4) . . . . ?
Mg3 Mg1 O8 C4 12.7(3) . . . . ?
Mg3 O2 C1 O1 -83.2(4) . . . . ?
Mg1 O2 C1 O1 20.3(3) . . . . ?
Mg3 O2 C1 N1 100.5(4) . . . . ?
Mg1 O2 C1 N1 -156.0(3) . . . . ?
Mg3 O2 C1 Mg1 -103.5(2) . . . . ?
Mg2 O1 C1 O2 81.5(4) . . . . ?
Mg1 O1 C1 O2 -20.1(3) . . . . ?
Mg2 O1 C1 N1 -102.2(4) . . . . ?
Mg1 O1 C1 N1 156.2(3) . . . . ?
Mg2 O1 C1 Mg1 101.6(2) . . . . ?
C11 N1 C1 O2 1.5(5) . . . . ?
C5 N1 C1 O2 176.9(3) . . . . ?
C11 N1 C1 O1 -174.8(3) . . . . ?
C5 N1 C1 O1 0.6(5) . . . . ?
C11 N1 C1 Mg1 -85.3(8) . . . . ?
C5 N1 C1 Mg1 90.1(8) . . . . ?
O8 Mg1 C1 O2 -14.4(3) . . . . ?
O3 Mg1 C1 O2 170.0(2) . . . . ?
O9 Mg1 C1 O2 -102.2(2) . . . . ?
O1 Mg1 C1 O2 160.1(3) . . . . ?
Br1 Mg1 C1 O2 80.57(19) . . . . ?
Mg2 Mg1 C1 O2 125.6(2) . . . . ?
Mg3 Mg1 C1 O2 35.25(17) . . . . ?
O8 Mg1 C1 O1 -174.5(2) . . . . ?
O3 Mg1 C1 O1 10.0(3) . . . . ?
O9 Mg1 C1 O1 97.7(2) . . . . ?
O2 Mg1 C1 O1 -160.1(3) . . . . ?
Br1 Mg1 C1 O1 -79.50(19) . . . . ?
Mg2 Mg1 C1 O1 -34.49(17) . . . . ?
Mg3 Mg1 C1 O1 -124.8(2) . . . . ?
O8 Mg1 C1 N1 84.4(8) . . . . ?
O3 Mg1 C1 N1 -91.2(8) . . . . ?
O9 Mg1 C1 N1 -3.4(8) . . . . ?
O2 Mg1 C1 N1 98.8(8) . . . . ?
O1 Mg1 C1 N1 -101.1(8) . . . . ?
Br1 Mg1 C1 N1 179.3(8) . . . . ?
Mg2 Mg1 C1 N1 -135.6(8) . . . . ?
Mg3 Mg1 C1 N1 134.0(8) . . . . ?
Mg1 O3 C2 O4 7.0(6) . . . . ?
Mg1 O3 C2 N2 -174.3(3) . . . . ?
Mg2 O4 C2 O3 -20.9(7) . . . . ?
Mg2 O4 C2 N2 160.4(3) . . . . ?
C21 N2 C2 O3 8.6(6) . . . . ?
C27 N2 C2 O3 -173.8(4) . . . . ?
C21 N2 C2 O4 -172.6(4) . . . . ?
C27 N2 C2 O4 5.0(6) . . . . ?
Mg2 O5 C3 O6 4.7(7) . . . . ?
Mg2 O5 C3 N3 -177.3(3) . . . . ?
Mg3 O6 C3 O5 -16.9(7) . . . . ?
Mg3 O6 C3 N3 165.1(3) . . . . ?
C47 N3 C3 O5 -177.1(4) . . . . ?
C41 N3 C3 O5 8.9(6) . . . . ?
C47 N3 C3 O6 1.1(5) . . . . ?
C41 N3 C3 O6 -172.9(3) . . . . ?
Mg3 O7 C4 O8 13.6(6) . . . . ?
Mg3 O7 C4 N4 -168.3(3) . . . . ?
Mg1 O8 C4 O7 -20.2(6) . . . . ?
Mg1 O8 C4 N4 161.7(3) . . . . ?
C67 N4 C4 O7 -179.0(4) . . . . ?
C61 N4 C4 O7 7.2(5) . . . . ?
C67 N4 C4 O8 -0.7(6) . . . . ?
C61 N4 C4 O8 -174.5(4) . . . . ?
C1 N1 C5 C6 -103.7(5) . . . . ?
C11 N1 C5 C6 71.9(5) . . . . ?
C1 N1 C5 C10 79.6(5) . . . . ?
C11 N1 C5 C10 -104.7(4) . . . . ?
C10 C5 C6 C7 0.8(7) . . . . ?
N1 C5 C6 C7 -175.7(4) . . . . ?
C5 C6 C7 C8 0.0(7) . . . . ?
C6 C7 C8 C9 -0.3(7) . . . . ?
C7 C8 C9 C10 -0.1(7) . . . . ?
C6 C5 C10 C9 -1.3(6) . . . . ?
N1 C5 C10 C9 175.3(4) . . . . ?
C8 C9 C10 C5 0.9(6) . . . . ?
C1 N1 C11 C12 61.7(5) . . . . ?
C5 N1 C11 C12 -114.0(4) . . . . ?
C1 N1 C11 C16 -124.3(5) . . . . ?
C5 N1 C11 C16 60.0(5) . . . . ?
C16 C11 C12 C13 1.6(7) . . . . ?
N1 C11 C12 C13 175.4(4) . . . . ?
C11 C12 C13 C14 1.0(8) . . . . ?
C12 C13 C14 C15 -2.1(9) . . . . ?
C13 C14 C15 C16 0.6(10) . . . . ?
C12 C11 C16 C15 -3.0(8) . . . . ?
N1 C11 C16 C15 -177.1(5) . . . . ?
C14 C15 C16 C11 1.9(10) . . . . ?
O8 Mg1 O9 C17 6.3(15) . . . . ?
O3 Mg1 O9 C17 -104.6(15) . . . . ?
O2 Mg1 O9 C17 97.6(15) . . . . ?
O1 Mg1 O9 C17 157.7(15) . . . . ?
C1 Mg1 O9 C17 127.4(15) . . . . ?
Br1 Mg1 O9 C17 154.5(17) . . . . ?
Mg2 Mg1 O9 C17 176.9(15) . . . . ?
Mg3 Mg1 O9 C17 81.4(15) . . . . ?
O8 Mg1 O9 C20 165.8(8) . . . . ?
O3 Mg1 O9 C20 54.9(8) . . . . ?
O2 Mg1 O9 C20 -102.9(8) . . . . ?
O1 Mg1 O9 C20 -42.8(8) . . . . ?
C1 Mg1 O9 C20 -73.2(8) . . . . ?
Br1 Mg1 O9 C20 -46.1(14) . . . . ?
Mg2 Mg1 O9 C20 -23.7(9) . . . . ?
Mg3 Mg1 O9 C20 -119.1(8) . . . . ?
C20 O9 C17 C18 -23(3) . . . . ?
Mg1 O9 C17 C18 138.9(14) . . . . ?
O9 C17 C18 C19 20(3) . . . . ?
C17 C18 C19 C20 -9(3) . . . . ?
C18 C19 C20 O9 -4(2) . . . . ?
C17 O9 C20 C19 17(2) . . . . ?
Mg1 O9 C20 C19 -145.9(16) . . . . ?
C17' C18' C19' C20' 10(4) . . . . ?
C2 N2 C21 C26 -120.5(5) . . . . ?
C27 N2 C21 C26 61.8(6) . . . . ?
C2 N2 C21 C22 64.2(6) . . . . ?
C27 N2 C21 C22 -113.5(5) . . . . ?
C26 C21 C22 C23 1.2(8) . . . . ?
N2 C21 C22 C23 176.5(5) . . . . ?
C21 C22 C23 C24 -1.0(9) . . . . ?
C22 C23 C24 C25 0.1(10) . . . . ?
C23 C24 C25 C26 0.7(9) . . . . ?
C22 C21 C26 C25 -0.4(8) . . . . ?
N2 C21 C26 C25 -175.8(5) . . . . ?
C24 C25 C26 C21 -0.5(9) . . . . ?
C2 N2 C27 C28 -126.4(4) . . . . ?
C21 N2 C27 C28 51.3(5) . . . . ?
C2 N2 C27 C32 54.8(6) . . . . ?
C21 N2 C27 C32 -127.6(4) . . . . ?
C32 C27 C28 C29 1.2(7) . . . . ?
N2 C27 C28 C29 -177.6(4) . . . . ?
C27 C28 C29 C30 -1.7(8) . . . . ?
C28 C29 C30 C31 0.5(8) . . . . ?
C29 C30 C31 C32 1.1(8) . . . . ?
C28 C27 C32 C31 0.4(7) . . . . ?
N2 C27 C32 C31 179.2(4) . . . . ?
C30 C31 C32 C27 -1.6(8) . . . . ?
O5 Mg2 O10 C33 -179.3(4) . . . . ?
O4 Mg2 O10 C33 1.0(4) . . . . ?
O11 Mg2 O10 C33 89.3(4) . . . . ?
O1 Mg2 O10 C33 -70.0(15) . . . . ?
Br1 Mg2 O10 C33 -86.3(4) . . . . ?
Mg1 Mg2 O10 C33 -60.4(5) . . . . ?
O5 Mg2 O10 C36 -22.1(4) . . . . ?
O4 Mg2 O10 C36 158.2(3) . . . . ?
O11 Mg2 O10 C36 -113.6(4) . . . . ?
O1 Mg2 O10 C36 87.1(14) . . . . ?
Br1 Mg2 O10 C36 70.9(3) . . . . ?
Mg1 Mg2 O10 C36 96.8(3) . . . . ?
C36 O10 C33 C34 -2.2(7) . . . . ?
Mg2 O10 C33 C34 157.8(4) . . . . ?
O10 C33 C34 C35 22.4(7) . . . . ?
C33 C34 C35 C36 -33.3(6) . . . . ?
C33 O10 C36 C35 -19.3(6) . . . . ?
Mg2 O10 C36 C35 -179.5(3) . . . . ?
C34 C35 C36 O10 32.1(6) . . . . ?
O5 Mg2 O11 C37 141(2) . . . . ?
O4 Mg2 O11 C37 -41(2) . . . . ?
O10 Mg2 O11 C37 -131(2) . . . . ?
O1 Mg2 O11 C37 47(2) . . . . ?
Br1 Mg2 O11 C37 -62(3) . . . . ?
Mg1 Mg2 O11 C37 21(2) . . . . ?
O5 Mg2 O11 C40 -52(2) . . . . ?
O4 Mg2 O11 C40 126(2) . . . . ?
O10 Mg2 O11 C40 36(2) . . . . ?
O1 Mg2 O11 C40 -146(2) . . . . ?
Br1 Mg2 O11 C40 105(2) . . . . ?
Mg1 Mg2 O11 C40 -172(2) . . . . ?
C40 O11 C37 C38 -2(3) . . . . ?
Mg2 O11 C37 C38 166.8(16) . . . . ?
O11 C37 C38 C39 -23(4) . . . . ?
C37 C38 C39 C40 38(4) . . . . ?
C37 O11 C40 C39 27(3) . . . . ?
Mg2 O11 C40 C39 -141.6(14) . . . . ?
C38 C39 C40 O11 -40(3) . . . . ?
C37' C38' C39' C40' -35(5) . . . . ?
C3 N3 C41 C42 -92.2(5) . . . . ?
C47 N3 C41 C42 93.5(5) . . . . ?
C3 N3 C41 C46 93.2(5) . . . . ?
C47 N3 C41 C46 -81.1(5) . . . . ?
C46 C41 C42 C43 0.6(6) . . . . ?
N3 C41 C42 C43 -173.9(4) . . . . ?
C41 C42 C43 C44 0.4(7) . . . . ?
C42 C43 C44 C45 -1.7(7) . . . . ?
C43 C44 C45 C46 2.0(7) . . . . ?
C44 C45 C46 C41 -1.0(7) . . . . ?
C42 C41 C46 C45 -0.3(6) . . . . ?
N3 C41 C46 C45 174.3(4) . . . . ?
C3 N3 C47 C52 102.4(5) . . . . ?
C41 N3 C47 C52 -83.3(5) . . . . ?
C3 N3 C47 C48 -79.9(5) . . . . ?
C41 N3 C47 C48 94.4(4) . . . . ?
C52 C47 C48 C49 -1.9(6) . . . . ?
N3 C47 C48 C49 -179.6(4) . . . . ?
C47 C48 C49 C50 0.6(7) . . . . ?
C48 C49 C50 C51 1.1(8) . . . . ?
C49 C50 C51 C52 -1.5(8) . . . . ?
C48 C47 C52 C51 1.5(7) . . . . ?
N3 C47 C52 C51 179.2(4) . . . . ?
C50 C51 C52 C47 0.2(8) . . . . ?
O6 Mg3 O12 C56 -129(3) . . . . ?
O7 Mg3 O12 C56 53(3) . . . . ?
O13 Mg3 O12 C56 -38(3) . . . . ?
O2 Mg3 O12 C56 133(3) . . . . ?
Br1 Mg3 O12 C56 139(3) . . . . ?
Mg1 Mg3 O12 C56 115(3) . . . . ?
O6 Mg3 O12 C53 51(4) . . . . ?
O7 Mg3 O12 C53 -128(4) . . . . ?
O13 Mg3 O12 C53 142(4) . . . . ?
O2 Mg3 O12 C53 -47(5) . . . . ?
Br1 Mg3 O12 C53 -41(4) . . . . ?
Mg1 Mg3 O12 C53 -65(4) . . . . ?
C56 O12 C53 C54 -29(6) . . . . ?
Mg3 O12 C53 C54 152(2) . . . . ?
O12 C53 C54 C55 46(5) . . . . ?
C53 C54 C55 C56 -47(4) . . . . ?
C53 O12 C56 C55 -4(6) . . . . ?
Mg3 O12 C56 C55 176(3) . . . . ?
C54 C55 C56 O12 31(5) . . . . ?
C53' C54' C55' C56' 33.5(14) . . . . ?
O6 Mg3 O13 C60 -167(5) . . . . ?
O7 Mg3 O13 C60 13(5) . . . . ?
O12 Mg3 O13 C60 102(5) . . . . ?
O2 Mg3 O13 C60 -77(5) . . . . ?
Br1 Mg3 O13 C60 71(5) . . . . ?
Mg1 Mg3 O13 C60 -52(5) . . . . ?
O6 Mg3 O13 C57 35(3) . . . . ?
O7 Mg3 O13 C57 -145(3) . . . . ?
O12 Mg3 O13 C57 -56(3) . . . . ?
O2 Mg3 O13 C57 125(3) . . . . ?
Br1 Mg3 O13 C57 -87(4) . . . . ?
Mg1 Mg3 O13 C57 150(3) . . . . ?
C60 O13 C57 C58 -17(6) . . . . ?
Mg3 O13 C57 C58 145(3) . . . . ?
O13 C57 C58 C59 33(5) . . . . ?
C57 C58 C59 C60 -37(6) . . . . ?
C57 O13 C60 C59 -7(7) . . . . ?
Mg3 O13 C60 C59 -166(3) . . . . ?
C58 C59 C60 O13 28(7) . . . . ?
C57' C58' C59' C60' 39.1(16) . . . . ?
C4 N4 C61 C62 100.8(5) . . . . ?
C67 N4 C61 C62 -73.3(5) . . . . ?
C4 N4 C61 C66 -80.0(5) . . . . ?
C67 N4 C61 C66 105.9(5) . . . . ?
C66 C61 C62 C63 0.5(7) . . . . ?
N4 C61 C62 C63 179.8(5) . . . . ?
C61 C62 C63 C64 0.4(9) . . . . ?
C62 C63 C64 C65 -0.4(10) . . . . ?
C63 C64 C65 C66 -0.5(9) . . . . ?
C62 C61 C66 C65 -1.4(7) . . . . ?
N4 C61 C66 C65 179.4(4) . . . . ?
C64 C65 C66 C61 1.4(8) . . . . ?
C4 N4 C67 C72 -44.3(6) . . . . ?
C61 N4 C67 C72 129.5(4) . . . . ?
C4 N4 C67 C68 137.3(4) . . . . ?
C61 N4 C67 C68 -48.8(5) . . . . ?
C72 C67 C68 C69 0.1(7) . . . . ?
N4 C67 C68 C69 178.5(4) . . . . ?
C67 C68 C69 C70 1.4(7) . . . . ?
C68 C69 C70 C71 -1.5(8) . . . . ?
C69 C70 C71 C72 0.2(8) . . . . ?
C68 C67 C72 C71 -1.4(7) . . . . ?
N4 C67 C72 C71 -179.8(4) . . . . ?
C70 C71 C72 C67 1.3(8) . . . . ?
Br2 Mg4 O14 C73 -26.4(9) . . . . ?
Br4 Mg4 O14 C73 92.0(8) . . . . ?
Br3 Mg4 O14 C73 -148.1(7) . . . . ?
Br2 Mg4 O14 C76 178.8(6) . . . . ?
Br4 Mg4 O14 C76 -62.8(6) . . . . ?
Br3 Mg4 O14 C76 57.2(6) . . . . ?
C76 O14 C73 C74 -7.9(10) . . . . ?
Mg4 O14 C73 C74 -164.6(6) . . . . ?
O14 C73 C74 C75 24.1(11) . . . . ?
C73 C74 C75 C76 -31.6(11) . . . . ?
C73 O14 C76 C75 -12.6(10) . . . . ?
Mg4 O14 C76 C75 146.5(7) . . . . ?
C74 C75 C76 O14 27.7(11) . . . . ?
Br4' Mg4' O14' C76' -48.8(14) . . . . ?
Br2' Mg4' O14' C76' -168.3(14) . . . . ?
Br3' Mg4' O14' C76' 70.2(14) . . . . ?
Br4' Mg4' O14' C73' 172.4(17) . . . . ?
Br2' Mg4' O14' C73' 53(2) . . . . ?
Br3' Mg4' O14' C73' -68.5(18) . . . . ?
C76' O14' C73' C74' 14(3) . . . . ?
Mg4' O14' C73' C74' 158.5(19) . . . . ?
O14' C73' C74' C75' -37(3) . . . . ?
C73' C74' C75' C76' 44(3) . . . . ?
C73' O14' C76' C75' 15(3) . . . . ?
Mg4' O14' C76' C75' -129(2) . . . . ?
C74' C75' C76' O14' -38(3) . . . . ?
C80 O15 C77 C78 -3.7(15) . . . . ?
O15 C77 C78 C79 -23.4(15) . . . . ?
C77 C78 C79 C80 39(2) . . . . ?
C77 O15 C80 C79 27(2) . . . . ?
C78 C79 C80 O15 -33.7(18) . . . . ?
C80' O15' C77' C78' 27.0(17) . . . . ?
O15' C77' C78' C79' -27.4(15) . . . . ?
C77' C78' C79' C80' 20.6(17) . . . . ?
C77' O15' C80' C79' -14.1(19) . . . . ?
C78' C79' C80' O15' -5.2(18) . . . . ?
