#------------------------------------------------------------------------------
#$Date: 2022-04-21 01:15:44 +0300 (Thu, 21 Apr 2022) $
#$Revision: 274608 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/68/1566845.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_1566845
loop_
_publ_author_name
'Monasterolo, Claudio'
'O'Gara, Ryan'
'Kavanagh, Saranna'
'Byrne, Sadbh Elise'
'Bieszczad, Bartosz'
'Murray, Orla'
'Wiesinger, Michael'
'Lynch, Rebecca'
'Nikitin, Kirill'
'Gilheany, Declan Gerard'
_publ_section_title
;
 Asymmetric addition of Grignard reagents to ketones: culmination of the
 ligand-mediated methodology allows modular construction of chiral
 tertiary alcohols
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC06350B
_journal_year                    2022
_chemical_absolute_configuration ad
_chemical_formula_moiety         '2 (C48 H83 Br3 Mg3 N4 O3), 3 (C7 H8)'
_chemical_formula_sum            'C117 H190 Br6 Mg6 N8 O6'
_chemical_formula_weight         2430.09
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2022-03-14 deposited with the CCDC.	2022-03-30 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 93.454(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.2717(2)
_cell_length_b                   16.1154(2)
_cell_length_c                   19.6920(3)
_cell_measurement_reflns_used    21334
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.1470
_cell_measurement_theta_min      3.5210
_cell_volume                     6104.66(14)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3196
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_av_sigmaI/netI    0.0730
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            79195
_diffrn_reflns_theta_full        76.92
_diffrn_reflns_theta_max         76.92
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    3.090
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.783
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015) 
Numerical absorption correction based on gaussian integration over 
a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2556
_exptl_crystal_size_max          0.126
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.017
_refine_diff_density_max         1.256
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.019(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1328
_refine_ls_number_reflns         24793
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0534P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1078
_reflns_number_gt                20800
_reflns_number_total             24793
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            d1sc06350b2.cif
_cod_data_source_block           gil92
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1566845
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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 0.62933(7) 0.77570(9) 0.21101(7) 0.0211(3) Uani 1 1 d . . .
Br1 Br 0.62653(3) 0.75005(3) 0.33317(2) 0.02670(10) Uani 1 1 d . . .
Mg2 Mg 0.73194(7) 0.74086(9) 0.10388(7) 0.0223(3) Uani 1 1 d . . .
Mg3 Mg 0.56947(8) 0.70540(9) 0.07912(8) 0.0231(3) Uani 1 1 d . . .
Br2 Br 0.63731(2) 0.83852(3) 0.04403(3) 0.02852(10) Uani 1 1 d . . .
Br3 Br 0.67590(3) 0.62716(4) 0.00315(3) 0.03597(12) Uani 1 1 d . . .
O1 O 0.72302(15) 0.81992(18) 0.18993(16) 0.0206(6) Uani 1 1 d . . .
C1 C 0.7774(2) 0.8401(3) 0.2344(2) 0.0184(8) Uani 1 1 d . . .
C2 C 0.7885(2) 0.9221(3) 0.2596(2) 0.0225(8) Uani 1 1 d . . .
C7 C 0.7375(2) 0.9933(3) 0.2443(3) 0.0278(10) Uani 1 1 d . . .
C8 C 0.7575(3) 1.0719(3) 0.2851(3) 0.0432(14) Uani 1 1 d . . .
H8A H 0.8039 1.0902 0.2739 0.065 Uiso 1 1 calc R . .
H8B H 0.7576 1.0596 0.3339 0.065 Uiso 1 1 calc R . .
H8C H 0.7237 1.1159 0.2737 0.065 Uiso 1 1 calc R . .
C9 C 0.7348(3) 1.0150(4) 0.1693(3) 0.0410(12) Uani 1 1 d . . .
H9A H 0.7044 1.0631 0.1608 0.061 Uiso 1 1 calc R . .
H9B H 0.7166 0.9677 0.1425 0.061 Uiso 1 1 calc R . .
H9C H 0.7817 1.0284 0.1560 0.061 Uiso 1 1 calc R . .
C10 C 0.6644(3) 0.9697(4) 0.2641(4) 0.0451(14) Uani 1 1 d . . .
H10A H 0.6676 0.9406 0.3079 0.068 Uiso 1 1 calc R . .
H10B H 0.6425 0.9334 0.2292 0.068 Uiso 1 1 calc R . .
H10C H 0.6365 1.0201 0.2680 0.068 Uiso 1 1 calc R . .
C3 C 0.8490(2) 0.9356(3) 0.3010(2) 0.0236(9) Uani 1 1 d . . .
H3A H 0.8575 0.9903 0.3175 0.028 Uiso 1 1 calc R . .
C4 C 0.8977(2) 0.8747(3) 0.3197(2) 0.0236(9) Uani 1 1 d . . .
C11 C 0.9630(2) 0.8925(3) 0.3666(2) 0.0288(10) Uani 1 1 d . . .
C12 C 0.9535(3) 0.8508(4) 0.4352(3) 0.0404(13) Uani 1 1 d . . .
H12A H 0.9128 0.8744 0.4556 0.061 Uiso 1 1 calc R . .
H12B H 0.9950 0.8602 0.4655 0.061 Uiso 1 1 calc R . .
H12C H 0.9466 0.7910 0.4284 0.061 Uiso 1 1 calc R . .
C13 C 0.9754(3) 0.9850(3) 0.3781(3) 0.0407(13) Uani 1 1 d . . .
H13A H 0.9816 1.0122 0.3344 0.061 Uiso 1 1 calc R . .
H13B H 1.0171 0.9930 0.4083 0.061 Uiso 1 1 calc R . .
H13C H 0.9352 1.0093 0.3991 0.061 Uiso 1 1 calc R . .
C14 C 1.0276(3) 0.8555(4) 0.3359(3) 0.0416(13) Uani 1 1 d . . .
H14A H 1.0204 0.7960 0.3278 0.062 Uiso 1 1 calc R . .
H14B H 1.0682 0.8636 0.3676 0.062 Uiso 1 1 calc R . .
H14C H 1.0354 0.8833 0.2928 0.062 Uiso 1 1 calc R . .
C5 C 0.8835(2) 0.7944(3) 0.2958(2) 0.0233(8) Uani 1 1 d . . .
H5 H 0.9148 0.7507 0.3085 0.028 Uiso 1 1 calc R . .
C6 C 0.8249(2) 0.7772(3) 0.2539(2) 0.0196(8) Uani 1 1 d . . .
C15 C 0.8144(2) 0.6888(3) 0.2296(2) 0.0207(8) Uani 1 1 d . . .
H15A H 0.8494 0.6528 0.2539 0.025 Uiso 1 1 calc R . .
H15B H 0.7679 0.6697 0.2415 0.025 Uiso 1 1 calc R . .
N1 N 0.82042(18) 0.6787(2) 0.15441(18) 0.0190(7) Uani 1 1 d . . .
C22 C 0.8155(2) 0.5893(3) 0.1384(2) 0.0226(8) Uani 1 1 d . . .
H22A H 0.7696 0.5686 0.1489 0.034 Uiso 1 1 calc R . .
H22B H 0.8515 0.5591 0.1657 0.034 Uiso 1 1 calc R . .
H22C H 0.8223 0.5808 0.0900 0.034 Uiso 1 1 calc R . .
C16 C 0.8869(2) 0.7158(3) 0.1326(2) 0.0221(8) Uani 1 1 d . . .
H16 H 0.8938 0.7689 0.1584 0.026 Uiso 1 1 calc R . .
C17 C 0.9516(2) 0.6626(3) 0.1497(3) 0.0293(10) Uani 1 1 d . . .
H17A H 0.9556 0.6513 0.1991 0.035 Uiso 1 1 calc R . .
H17B H 0.9468 0.6088 0.1256 0.035 Uiso 1 1 calc R . .
C18 C 1.0173(3) 0.7065(4) 0.1289(3) 0.0377(12) Uani 1 1 d . . .
H18A H 1.0243 0.7580 0.1557 0.045 Uiso 1 1 calc R . .
H18B H 1.0581 0.6701 0.1388 0.045 Uiso 1 1 calc R . .
C19 C 1.0119(3) 0.7274(4) 0.0539(3) 0.0383(12) Uani 1 1 d . . .
H19A H 1.0089 0.6755 0.0269 0.046 Uiso 1 1 calc R . .
H19B H 1.0542 0.7575 0.0419 0.046 Uiso 1 1 calc R . .
C20 C 0.9480(3) 0.7809(3) 0.0360(3) 0.0334(11) Uani 1 1 d . . .
H20A H 0.9443 0.7912 -0.0136 0.040 Uiso 1 1 calc R . .
H20B H 0.9535 0.8352 0.0593 0.040 Uiso 1 1 calc R . .
C21 C 0.8807(2) 0.7390(3) 0.0573(2) 0.0251(9) Uani 1 1 d . . .
H21 H 0.8749 0.6862 0.0308 0.030 Uiso 1 1 calc R . .
N2 N 0.8163(2) 0.7901(3) 0.0423(2) 0.0272(8) Uani 1 1 d . . .
C23 C 0.8252(3) 0.8777(3) 0.0645(3) 0.0335(11) Uani 1 1 d . . .
H23A H 0.7800 0.9058 0.0609 0.050 Uiso 1 1 calc R . .
H23B H 0.8574 0.9058 0.0355 0.050 Uiso 1 1 calc R . .
H23C H 0.8439 0.8791 0.1119 0.050 Uiso 1 1 calc R . .
C24 C 0.7990(3) 0.7896(4) -0.0316(3) 0.0399(13) Uani 1 1 d . . .
H24A H 0.7901 0.7325 -0.0469 0.060 Uiso 1 1 calc R . .
H24B H 0.8379 0.8126 -0.0553 0.060 Uiso 1 1 calc R . .
H24C H 0.7574 0.8234 -0.0418 0.060 Uiso 1 1 calc R . .
O2 O 0.53571(15) 0.77700(19) 0.16129(15) 0.0205(6) Uani 1 1 d . . .
C25 C 0.4679(2) 0.7710(3) 0.1773(2) 0.0208(8) Uani 1 1 d . . .
C26 C 0.4249(2) 0.8408(3) 0.1851(2) 0.0220(8) Uani 1 1 d . . .
C31 C 0.4505(2) 0.9318(3) 0.1881(2) 0.0251(9) Uani 1 1 d . . .
C32 C 0.3907(2) 0.9957(3) 0.1797(3) 0.0335(11) Uani 1 1 d . . .
H32A H 0.3642 0.9861 0.1363 0.050 Uiso 1 1 calc R . .
H32B H 0.4101 1.0520 0.1802 0.050 Uiso 1 1 calc R . .
H32C H 0.3599 0.9896 0.2172 0.050 Uiso 1 1 calc R . .
C33 C 0.5011(3) 0.9554(3) 0.1348(3) 0.0332(11) Uani 1 1 d . . .
H33A H 0.5400 0.9161 0.1366 0.050 Uiso 1 1 calc R . .
H33B H 0.5188 1.0116 0.1441 0.050 Uiso 1 1 calc R . .
H33C H 0.4771 0.9538 0.0896 0.050 Uiso 1 1 calc R . .
C34 C 0.4842(3) 0.9426(3) 0.2600(3) 0.0329(10) Uani 1 1 d . . .
H34A H 0.4493 0.9335 0.2934 0.049 Uiso 1 1 calc R . .
H34B H 0.5029 0.9990 0.2651 0.049 Uiso 1 1 calc R . .
H34C H 0.5220 0.9023 0.2675 0.049 Uiso 1 1 calc R . .
C27 C 0.3554(2) 0.8258(3) 0.1997(2) 0.0248(9) Uani 1 1 d . . .
H27 H 0.3257 0.8724 0.2038 0.030 Uiso 1 1 calc R . .
C28 C 0.3271(2) 0.7464(3) 0.2087(2) 0.0243(8) Uani 1 1 d . . .
C35 C 0.2521(2) 0.7364(3) 0.2288(3) 0.0323(10) Uani 1 1 d . . .
C36 C 0.2036(3) 0.7829(6) 0.1797(5) 0.076(3) Uani 1 1 d . . .
H36A H 0.2142 0.8423 0.1824 0.114 Uiso 1 1 calc R . .
H36B H 0.1555 0.7735 0.1913 0.114 Uiso 1 1 calc R . .
H36C H 0.2096 0.7631 0.1333 0.114 Uiso 1 1 calc R . .
C37 C 0.2451(3) 0.7717(5) 0.3002(4) 0.0561(18) Uani 1 1 d . . .
H37A H 0.2754 0.7407 0.3329 0.084 Uiso 1 1 calc R . .
H37B H 0.1968 0.7666 0.3124 0.084 Uiso 1 1 calc R . .
H37C H 0.2586 0.8303 0.3009 0.084 Uiso 1 1 calc R . .
C38 C 0.2297(3) 0.6447(4) 0.2284(4) 0.0482(15) Uani 1 1 d . . .
H38A H 0.2344 0.6212 0.1830 0.072 Uiso 1 1 calc R . .
H38B H 0.1811 0.6408 0.2402 0.072 Uiso 1 1 calc R . .
H38C H 0.2593 0.6138 0.2618 0.072 Uiso 1 1 calc R . .
C29 C 0.3714(2) 0.6795(3) 0.2009(2) 0.0228(8) Uani 1 1 d . . .
H29 H 0.3547 0.6249 0.2077 0.027 Uiso 1 1 calc R . .
C30 C 0.4400(2) 0.6903(3) 0.1832(2) 0.0203(8) Uani 1 1 d . . .
C39 C 0.4845(2) 0.6146(3) 0.1736(2) 0.0237(8) Uani 1 1 d . . .
H39A H 0.5271 0.6198 0.2038 0.028 Uiso 1 1 calc R . .
H39B H 0.4588 0.5653 0.1886 0.028 Uiso 1 1 calc R . .
N3 N 0.50567(19) 0.5989(2) 0.1024(2) 0.0254(8) Uani 1 1 d . . .
C46 C 0.5462(3) 0.5200(3) 0.1050(3) 0.0310(10) Uani 1 1 d . . .
H46A H 0.5644 0.5094 0.0604 0.047 Uiso 1 1 calc R . .
H46B H 0.5159 0.4741 0.1169 0.047 Uiso 1 1 calc R . .
H46C H 0.5849 0.5247 0.1393 0.047 Uiso 1 1 calc R . .
C40 C 0.4470(2) 0.5903(3) 0.0491(3) 0.0288(10) Uani 1 1 d . . .
H40 H 0.4666 0.5609 0.0098 0.035 Uiso 1 1 calc R . .
C41 C 0.3867(3) 0.5373(3) 0.0707(3) 0.0359(11) Uani 1 1 d . . .
H41A H 0.3691 0.5605 0.1129 0.043 Uiso 1 1 calc R . .
H41B H 0.4037 0.4804 0.0808 0.043 Uiso 1 1 calc R . .
C42 C 0.3267(3) 0.5333(4) 0.0153(3) 0.0438(14) Uani 1 1 d . . .
H42A H 0.3426 0.5042 -0.0252 0.053 Uiso 1 1 calc R . .
H42B H 0.2875 0.5014 0.0326 0.053 Uiso 1 1 calc R . .
C43 C 0.3024(3) 0.6198(4) -0.0043(3) 0.0400(12) Uani 1 1 d . . .
H43A H 0.2863 0.6492 0.0360 0.048 Uiso 1 1 calc R . .
H43B H 0.2631 0.6167 -0.0390 0.048 Uiso 1 1 calc R . .
C44 C 0.3630(3) 0.6665(4) -0.0328(3) 0.0371(12) Uani 1 1 d . . .
H44A H 0.3472 0.7219 -0.0488 0.045 Uiso 1 1 calc R . .
H44B H 0.3799 0.6357 -0.0720 0.045 Uiso 1 1 calc R . .
C45 C 0.4221(2) 0.6760(3) 0.0221(2) 0.0266(9) Uani 1 1 d . . .
H45 H 0.4024 0.7058 0.0611 0.032 Uiso 1 1 calc R . .
N4 N 0.4828(2) 0.7270(3) 0.0005(2) 0.0285(8) Uani 1 1 d . . .
C47 C 0.5075(3) 0.7012(4) -0.0659(3) 0.0398(12) Uani 1 1 d . . .
H47A H 0.5497 0.7322 -0.0750 0.060 Uiso 1 1 calc R . .
H47B H 0.4714 0.7127 -0.1019 0.060 Uiso 1 1 calc R . .
H47C H 0.5178 0.6417 -0.0649 0.060 Uiso 1 1 calc R . .
C48 C 0.4610(3) 0.8149(3) -0.0038(3) 0.0345(11) Uani 1 1 d . . .
H48A H 0.4436 0.8322 0.0397 0.052 Uiso 1 1 calc R . .
H48B H 0.4242 0.8213 -0.0399 0.052 Uiso 1 1 calc R . .
H48C H 0.5009 0.8494 -0.0142 0.052 Uiso 1 1 calc R . .
O3 O 0.65089(15) 0.68476(19) 0.14915(16) 0.0216(6) Uani 1 1 d . . .
H3 H 0.6578 0.6277 0.1683 0.026 Uiso 1 1 calc R . .
Mg4 Mg 0.65760(7) 0.47684(9) 0.37188(7) 0.0192(3) Uani 1 1 d . . .
Br4 Br 0.68533(3) 0.51713(3) 0.25694(2) 0.02733(10) Uani 1 1 d . . .
Mg5 Mg 0.54262(7) 0.49999(8) 0.46457(7) 0.0174(3) Uani 1 1 d . . .
Mg6 Mg 0.69728(7) 0.54300(9) 0.51274(7) 0.0184(3) Uani 1 1 d . . .
Br5 Br 0.58674(2) 0.60943(3) 0.57661(2) 0.02555(10) Uani 1 1 d . . .
Br6 Br 0.63443(2) 0.39676(3) 0.52694(2) 0.02350(9) Uani 1 1 d . . .
O4 O 0.55956(15) 0.43518(19) 0.37389(16) 0.0199(6) Uani 1 1 d . . .
C49 C 0.8123(2) 0.4874(3) 0.4191(2) 0.0192(8) Uani 1 1 d . . .
C50 C 0.8566(2) 0.4202(3) 0.4068(2) 0.0234(9) Uani 1 1 d . . .
C55 C 0.8313(2) 0.3293(3) 0.4064(3) 0.0297(10) Uani 1 1 d . . .
C56 C 0.8156(3) 0.3016(4) 0.4794(4) 0.0454(14) Uani 1 1 d . . .
H56A H 0.8572 0.3093 0.5099 0.068 Uiso 1 1 calc R . .
H56B H 0.8023 0.2429 0.4789 0.068 Uiso 1 1 calc R . .
H56C H 0.7775 0.3350 0.4955 0.068 Uiso 1 1 calc R . .
C57 C 0.7647(3) 0.3185(3) 0.3611(3) 0.0439(14) Uani 1 1 d . . .
H57A H 0.7246 0.3349 0.3864 0.066 Uiso 1 1 calc R . .
H57B H 0.7598 0.2603 0.3473 0.066 Uiso 1 1 calc R . .
H57C H 0.7669 0.3535 0.3206 0.066 Uiso 1 1 calc R . .
C58 C 0.8856(3) 0.2696(4) 0.3815(5) 0.067(3) Uani 1 1 d . . .
H58A H 0.8951 0.2832 0.3345 0.101 Uiso 1 1 calc R . .
H58B H 0.8681 0.2126 0.3836 0.101 Uiso 1 1 calc R . .
H58C H 0.9285 0.2746 0.4105 0.101 Uiso 1 1 calc R . .
C51 C 0.9264(2) 0.4379(3) 0.3953(3) 0.0250(9) Uani 1 1 d . . .
H51 H 0.9566 0.3929 0.3870 0.030 Uiso 1 1 calc R . .
C52 C 0.9538(2) 0.5185(3) 0.3955(2) 0.0231(8) Uani 1 1 d . . .
C59 C 1.0303(2) 0.5373(3) 0.3827(3) 0.0289(10) Uani 1 1 d . . .
C60 C 1.0746(3) 0.4598(4) 0.3797(4) 0.0435(14) Uani 1 1 d . . .
H60A H 1.0712 0.4279 0.4217 0.065 Uiso 1 1 calc R . .
H60B H 1.1231 0.4756 0.3747 0.065 Uiso 1 1 calc R . .
H60C H 1.0581 0.4259 0.3407 0.065 Uiso 1 1 calc R . .
C61 C 1.0623(3) 0.5913(5) 0.4414(4) 0.0536(17) Uani 1 1 d . . .
H61A H 1.0353 0.6426 0.4446 0.080 Uiso 1 1 calc R . .
H61B H 1.1105 0.6050 0.4325 0.080 Uiso 1 1 calc R . .
H61C H 1.0614 0.5606 0.4843 0.080 Uiso 1 1 calc R . .
C62 C 1.0337(3) 0.5846(4) 0.3163(3) 0.0446(14) Uani 1 1 d . . .
H62A H 1.0190 0.5483 0.2782 0.067 Uiso 1 1 calc R . .
H62B H 1.0816 0.6032 0.3111 0.067 Uiso 1 1 calc R . .
H62C H 1.0029 0.6329 0.3167 0.067 Uiso 1 1 calc R . .
C53 C 0.9088(2) 0.5828(3) 0.4067(2) 0.0216(8) Uani 1 1 d . . .
H53 H 0.9257 0.6381 0.4062 0.026 Uiso 1 1 calc R . .
C54 C 0.8392(2) 0.5693(3) 0.4189(2) 0.0192(8) Uani 1 1 d . . .
C63 C 0.7927(2) 0.6430(2) 0.4303(2) 0.0195(8) Uani 1 1 d . . .
H63A H 0.8185 0.6945 0.4212 0.023 Uiso 1 1 calc R . .
H63B H 0.7519 0.6404 0.3974 0.023 Uiso 1 1 calc R . .
N5 N 0.76774(17) 0.6474(2) 0.50071(19) 0.0191(7) Uani 1 1 d . . .
C70 C 0.7269(2) 0.7252(3) 0.5048(2) 0.0226(8) Uani 1 1 d . . .
H70A H 0.6855 0.7219 0.4733 0.034 Uiso 1 1 calc R . .
H70B H 0.7555 0.7724 0.4923 0.034 Uiso 1 1 calc R . .
H70C H 0.7126 0.7327 0.5513 0.034 Uiso 1 1 calc R . .
C64 C 0.8259(2) 0.6429(3) 0.5542(2) 0.0205(8) Uani 1 1 d . . .
H64 H 0.8593 0.6002 0.5389 0.025 Uiso 1 1 calc R . .
C65 C 0.8671(2) 0.7239(3) 0.5647(3) 0.0280(9) Uani 1 1 d . . .
H65A H 0.8855 0.7412 0.5211 0.034 Uiso 1 1 calc R . .
H65B H 0.8356 0.7681 0.5794 0.034 Uiso 1 1 calc R . .
C66 C 0.9268(2) 0.7134(3) 0.6178(3) 0.0347(11) Uani 1 1 d . . .
H66A H 0.9595 0.6711 0.6022 0.042 Uiso 1 1 calc R . .
H66B H 0.9523 0.7665 0.6235 0.042 Uiso 1 1 calc R . .
C67 C 0.9003(3) 0.6870(4) 0.6853(3) 0.0385(12) Uani 1 1 d . . .
H67A H 0.8703 0.7312 0.7026 0.046 Uiso 1 1 calc R . .
H67B H 0.9400 0.6788 0.7189 0.046 Uiso 1 1 calc R . .
C68 C 0.8591(2) 0.6072(3) 0.6772(2) 0.0303(10) Uani 1 1 d . . .
H68A H 0.8394 0.5933 0.7211 0.036 Uiso 1 1 calc R . .
H68B H 0.8910 0.5617 0.6658 0.036 Uiso 1 1 calc R . .
C69 C 0.7999(2) 0.6123(3) 0.6219(2) 0.0227(8) Uani 1 1 d . . .
H69 H 0.7661 0.6545 0.6371 0.027 Uiso 1 1 calc R . .
N6 N 0.76090(18) 0.5327(2) 0.61108(19) 0.0213(7) Uani 1 1 d . . .
C71 C 0.8072(2) 0.4608(3) 0.6020(3) 0.0282(10) Uani 1 1 d . . .
H71A H 0.7791 0.4116 0.5903 0.042 Uiso 1 1 calc R . .
H71B H 0.8353 0.4507 0.6443 0.042 Uiso 1 1 calc R . .
H71C H 0.8379 0.4725 0.5652 0.042 Uiso 1 1 calc R . .
C72 C 0.7198(2) 0.5151(3) 0.6708(2) 0.0289(9) Uani 1 1 d . . .
H72A H 0.6890 0.5620 0.6786 0.043 Uiso 1 1 calc R . .
H72B H 0.7514 0.5067 0.7111 0.043 Uiso 1 1 calc R . .
H72C H 0.6920 0.4649 0.6622 0.043 Uiso 1 1 calc R . .
O5 O 0.74486(14) 0.47760(19) 0.43482(16) 0.0206(6) Uani 1 1 d . . .
C73 C 0.5017(2) 0.4129(2) 0.3356(2) 0.0193(8) Uani 1 1 d . . .
C74 C 0.4914(2) 0.3324(3) 0.3072(2) 0.0240(9) Uani 1 1 d . . .
C79 C 0.5492(2) 0.2660(3) 0.3070(3) 0.0264(9) Uani 1 1 d . . .
C80 C 0.5234(3) 0.1846(3) 0.2745(3) 0.0320(11) Uani 1 1 d . . .
H80A H 0.4869 0.1611 0.3013 0.048 Uiso 1 1 calc R . .
H80B H 0.5622 0.1454 0.2735 0.048 Uiso 1 1 calc R . .
H80C H 0.5046 0.1953 0.2280 0.048 Uiso 1 1 calc R . .
C81 C 0.5790(2) 0.2465(3) 0.3788(2) 0.0268(9) Uani 1 1 d . . .
H81A H 0.5909 0.2984 0.4027 0.040 Uiso 1 1 calc R . .
H81B H 0.6209 0.2124 0.3763 0.040 Uiso 1 1 calc R . .
H81C H 0.5444 0.2162 0.4035 0.040 Uiso 1 1 calc R . .
C82 C 0.6062(3) 0.2993(3) 0.2617(3) 0.0298(10) Uani 1 1 d . . .
H82A H 0.5862 0.3076 0.2152 0.045 Uiso 1 1 calc R . .
H82B H 0.6443 0.2592 0.2612 0.045 Uiso 1 1 calc R . .
H82C H 0.6239 0.3523 0.2800 0.045 Uiso 1 1 calc R . .
C75 C 0.4256(2) 0.3145(3) 0.2761(2) 0.0256(9) Uani 1 1 d . . .
H75 H 0.4177 0.2601 0.2588 0.031 Uiso 1 1 calc R . .
C76 C 0.3713(3) 0.3709(3) 0.2690(2) 0.0273(9) Uani 1 1 d . . .
C83 C 0.2983(3) 0.3499(3) 0.2371(3) 0.0324(10) Uani 1 1 d . . .
C84 C 0.2817(3) 0.4027(4) 0.1736(3) 0.0458(14) Uani 1 1 d . . .
H84A H 0.2913 0.4611 0.1842 0.069 Uiso 1 1 calc R . .
H84B H 0.2326 0.3961 0.1588 0.069 Uiso 1 1 calc R . .
H84C H 0.3107 0.3846 0.1372 0.069 Uiso 1 1 calc R . .
C85 C 0.2433(3) 0.3707(4) 0.2887(3) 0.0451(14) Uani 1 1 d . . .
H85A H 0.2507 0.3353 0.3289 0.068 Uiso 1 1 calc R . .
H85B H 0.1967 0.3608 0.2676 0.068 Uiso 1 1 calc R . .
H85C H 0.2478 0.4291 0.3021 0.068 Uiso 1 1 calc R . .
C86 C 0.2916(3) 0.2580(4) 0.2180(4) 0.0489(15) Uani 1 1 d . . .
H86A H 0.3232 0.2451 0.1823 0.073 Uiso 1 1 calc R . .
H86B H 0.2436 0.2462 0.2014 0.073 Uiso 1 1 calc R . .
H86C H 0.3036 0.2238 0.2582 0.073 Uiso 1 1 calc R . .
C77 C 0.3853(2) 0.4510(3) 0.2923(2) 0.0244(9) Uani 1 1 d . . .
H77 H 0.3506 0.4924 0.2849 0.029 Uiso 1 1 calc R . .
C78 C 0.4481(2) 0.4726(3) 0.3259(2) 0.0230(8) Uani 1 1 d . . .
C87 C 0.4589(2) 0.5616(3) 0.3476(2) 0.0228(8) Uani 1 1 d . . .
H87A H 0.5029 0.5810 0.3296 0.027 Uiso 1 1 calc R . .
H87B H 0.4209 0.5951 0.3252 0.027 Uiso 1 1 calc R . .
N7 N 0.46154(18) 0.5807(2) 0.42223(19) 0.0193(7) Uani 1 1 d . . .
C94 C 0.4769(2) 0.6695(3) 0.4301(3) 0.0245(9) Uani 1 1 d . . .
H94A H 0.4794 0.6841 0.4785 0.037 Uiso 1 1 calc R . .
H94B H 0.4401 0.7019 0.4060 0.037 Uiso 1 1 calc R . .
H94C H 0.5216 0.6818 0.4109 0.037 Uiso 1 1 calc R . .
C88 C 0.3964(2) 0.5632(3) 0.4583(3) 0.0245(9) Uani 1 1 d . . .
H88 H 0.4027 0.5916 0.5034 0.029 Uiso 1 1 calc R . .
C89 C 0.3297(2) 0.5995(3) 0.4240(3) 0.0371(12) Uani 1 1 d . . .
H89A H 0.3360 0.6599 0.4171 0.045 Uiso 1 1 calc R . .
H89B H 0.3208 0.5736 0.3787 0.045 Uiso 1 1 calc R . .
C90 C 0.2671(3) 0.5852(4) 0.4665(4) 0.0474(15) Uani 1 1 d . . .
H90A H 0.2736 0.6162 0.5098 0.057 Uiso 1 1 calc R . .
H90B H 0.2246 0.6066 0.4416 0.057 Uiso 1 1 calc R . .
C91 C 0.2581(2) 0.4939(4) 0.4814(4) 0.0426(14) Uani 1 1 d . . .
H91A H 0.2478 0.4634 0.4383 0.051 Uiso 1 1 calc R . .
H91B H 0.2185 0.4861 0.5105 0.051 Uiso 1 1 calc R . .
C92 C 0.3244(2) 0.4588(3) 0.5176(3) 0.0305(10) Uani 1 1 d . . .
H92A H 0.3179 0.3989 0.5266 0.037 Uiso 1 1 calc R . .
H92B H 0.3331 0.4872 0.5619 0.037 Uiso 1 1 calc R . .
C93 C 0.3873(2) 0.4708(3) 0.4744(2) 0.0206(8) Uani 1 1 d . . .
H93 H 0.3768 0.4415 0.4302 0.025 Uiso 1 1 calc R . .
N8 N 0.45255(18) 0.4351(2) 0.50520(18) 0.0183(7) Uani 1 1 d . . .
C95 C 0.4542(2) 0.3441(3) 0.4916(3) 0.0269(9) Uani 1 1 d . . .
H95A H 0.4518 0.3344 0.4424 0.040 Uiso 1 1 calc R . .
H95B H 0.4143 0.3175 0.5114 0.040 Uiso 1 1 calc R . .
H95C H 0.4974 0.3205 0.5121 0.040 Uiso 1 1 calc R . .
C96 C 0.4597(2) 0.4469(3) 0.5799(2) 0.0272(9) Uani 1 1 d . . .
H96A H 0.5072 0.4329 0.5966 0.041 Uiso 1 1 calc R . .
H96B H 0.4268 0.4107 0.6016 0.041 Uiso 1 1 calc R . .
H96C H 0.4499 0.5049 0.5909 0.041 Uiso 1 1 calc R . .
O6 O 0.62669(14) 0.56363(17) 0.43333(15) 0.0177(5) Uani 1 1 d . . .
H6 H 0.6200 0.6214 0.4156 0.021 Uiso 1 1 calc R . .
C97 C 0.9002(4) 0.5604(6) 0.8624(4) 0.0588(18) Uani 1 1 d . . .
C103 C 0.8245(4) 0.5513(7) 0.8738(5) 0.079(3) Uani 1 1 d . . .
H10D H 0.8163 0.5661 0.9209 0.119 Uiso 1 1 calc R . .
H10E H 0.8102 0.4937 0.8653 0.119 Uiso 1 1 calc R . .
H10F H 0.7975 0.5882 0.8427 0.119 Uiso 1 1 calc R . .
C98 C 0.9376(4) 0.4932(6) 0.8401(4) 0.062(2) Uani 1 1 d . . .
H98 H 0.9150 0.4413 0.8331 0.075 Uiso 1 1 calc R . .
C99 C 1.0067(5) 0.5007(7) 0.8279(4) 0.073(2) Uani 1 1 d . . .
H99 H 1.0320 0.4542 0.8132 0.088 Uiso 1 1 calc R . .
C100 C 1.0392(5) 0.5773(7) 0.8375(4) 0.077(3) Uani 1 1 d . . .
H100 H 1.0868 0.5837 0.8285 0.092 Uiso 1 1 calc R . .
C101 C 1.0020(5) 0.6444(6) 0.8602(4) 0.072(2) Uani 1 1 d . . .
H101 H 1.0238 0.6967 0.8678 0.086 Uiso 1 1 calc R . .
C102 C 0.9332(5) 0.6339(5) 0.8716(4) 0.0633(19) Uani 1 1 d . . .
H102 H 0.9076 0.6801 0.8865 0.076 Uiso 1 1 calc R . .
C104 C 0.7566(4) 0.3546(6) 0.0362(5) 0.072(2) Uani 1 1 d . . .
C110 C 0.7345(7) 0.3946(7) -0.0206(7) 0.107(4) Uani 1 1 d . . .
H11G H 0.6939 0.3660 -0.0418 0.161 Uiso 1 1 calc R . .
H11H H 0.7718 0.3957 -0.0523 0.161 Uiso 1 1 calc R . .
H11I H 0.7218 0.4516 -0.0092 0.161 Uiso 1 1 calc R . .
C105 C 0.7345(4) 0.3811(6) 0.0993(5) 0.074(3) Uani 1 1 d . . .
H105 H 0.7054 0.4282 0.1029 0.089 Uiso 1 1 calc R . .
C106 C 0.7561(5) 0.3372(8) 0.1538(6) 0.092(4) Uani 1 1 d . . .
H106 H 0.7409 0.3551 0.1964 0.110 Uiso 1 1 calc R . .
C107 C 0.7999(6) 0.2661(9) 0.1543(8) 0.123(6) Uani 1 1 d . . .
H107 H 0.8124 0.2362 0.1947 0.148 Uiso 1 1 calc R . .
C108 C 0.8230(5) 0.2436(7) 0.0916(6) 0.085(3) Uani 1 1 d . . .
H108 H 0.8528 0.1971 0.0880 0.103 Uiso 1 1 calc R . .
C109 C 0.8030(4) 0.2878(5) 0.0357(5) 0.070(3) Uani 1 1 d . . .
H109 H 0.8214 0.2729 -0.0063 0.084 Uiso 1 1 calc R . .
C111 C 0.0722(4) 0.5003(5) 0.0701(5) 0.067(2) Uani 1 1 d . . .
H111 H 0.1122 0.5300 0.0580 0.080 Uiso 0.415(15) 1 calc PR A 2
C117 C 0.1340(6) 0.5520(7) 0.0472(6) 0.047(3) Uiso 0.585(15) 1 d P A 1
H11A H 0.1293 0.6095 0.0625 0.070 Uiso 0.585(15) 1 calc PR A 1
H11B H 0.1345 0.5506 -0.0025 0.070 Uiso 0.585(15) 1 calc PR A 1
H11C H 0.1776 0.5286 0.0672 0.070 Uiso 0.585(15) 1 calc PR A 1
C112 C 0.0688(5) 0.4615(6) 0.1352(6) 0.087(4) Uani 1 1 d . A .
H112 H 0.1071 0.4629 0.1678 0.104 Uiso 1 1 calc R . .
C113 C 0.0055(7) 0.4205(6) 0.1492(5) 0.083(3) Uani 1 1 d . . .
H113 H 0.0005 0.3944 0.1918 0.100 Uiso 0.585(15) 1 calc PR A 1
C118 C -0.0294(12) 0.3733(15) 0.2113(12) 0.078(7) Uiso 0.415(15) 1 d P A 2
H11D H 0.0059 0.3396 0.2363 0.116 Uiso 0.415(15) 1 calc PR A 2
H11E H -0.0671 0.3374 0.1931 0.116 Uiso 0.415(15) 1 calc PR A 2
H11F H -0.0480 0.4145 0.2420 0.116 Uiso 0.415(15) 1 calc PR A 2
C114 C -0.0477(5) 0.4196(5) 0.1000(5) 0.074(3) Uani 1 1 d . A .
H114 H -0.0899 0.3927 0.1094 0.089 Uiso 1 1 calc R . .
C115 C -0.0425(4) 0.4545(5) 0.0402(5) 0.066(2) Uani 1 1 d . . .
H115 H -0.0804 0.4524 0.0070 0.079 Uiso 1 1 calc R A .
C116 C 0.0154(4) 0.4925(4) 0.0266(4) 0.0562(17) Uani 1 1 d . A .
H116 H 0.0177 0.5164 -0.0173 0.067 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O3 Mg1 O2 85.56(14) . . ?
O3 Mg1 O1 84.85(13) . . ?
O2 Mg1 O1 133.70(14) . . ?
O3 Mg1 Br1 120.11(11) . . ?
O2 Mg1 Br1 114.25(10) . . ?
O1 Mg1 Br1 109.69(11) . . ?
O3 Mg2 O1 79.55(13) . . ?
O3 Mg2 N1 101.26(14) . . ?
O1 Mg2 N1 90.58(13) . . ?
O3 Mg2 N2 171.95(16) . . ?
O1 Mg2 N2 108.37(15) . . ?
N1 Mg2 N2 80.50(15) . . ?
O3 Mg2 Br2 86.16(10) . . ?
O1 Mg2 Br2 84.94(10) . . ?
N1 Mg2 Br2 170.52(12) . . ?
N2 Mg2 Br2 92.97(12) . . ?
O3 Mg2 Br3 75.77(10) . . ?
O1 Mg2 Br3 152.44(10) . . ?
N1 Mg2 Br3 106.01(11) . . ?
N2 Mg2 Br3 96.19(12) . . ?
Br2 Mg2 Br3 81.39(4) . . ?
O3 Mg3 O2 80.38(13) . . ?
O3 Mg3 N3 98.58(15) . . ?
O2 Mg3 N3 93.72(14) . . ?
O3 Mg3 N4 178.37(15) . . ?
O2 Mg3 N4 101.12(14) . . ?
N3 Mg3 N4 82.00(16) . . ?
O3 Mg3 Br2 86.37(10) . . ?
O2 Mg3 Br2 86.37(9) . . ?
N3 Mg3 Br2 175.00(13) . . ?
N4 Mg3 Br2 93.08(12) . . ?
O3 Mg3 Br3 74.95(9) . . ?
O2 Mg3 Br3 152.78(10) . . ?
N3 Mg3 Br3 101.08(12) . . ?
N4 Mg3 Br3 103.46(12) . . ?
Br2 Mg3 Br3 80.83(4) . . ?
Mg3 Br2 Mg2 74.71(5) . . ?
Mg2 Br3 Mg3 67.25(4) . . ?
C1 O1 Mg1 128.1(3) . . ?
C1 O1 Mg2 123.8(2) . . ?
Mg1 O1 Mg2 93.94(13) . . ?
O1 C1 C6 117.8(4) . . ?
O1 C1 C2 122.6(4) . . ?
C6 C1 C2 119.5(4) . . ?
C3 C2 C1 116.8(4) . . ?
C3 C2 C7 120.1(4) . . ?
C1 C2 C7 123.1(4) . . ?
C9 C7 C2 110.5(4) . . ?
C9 C7 C10 109.1(5) . . ?
C2 C7 C10 110.7(4) . . ?
C9 C7 C8 108.2(5) . . ?
C2 C7 C8 112.2(4) . . ?
C10 C7 C8 106.0(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C3 C2 124.7(4) . . ?
C4 C3 H3A 117.7 . . ?
C2 C3 H3A 117.7 . . ?
C3 C4 C5 116.7(4) . . ?
C3 C4 C11 122.7(4) . . ?
C5 C4 C11 120.6(4) . . ?
C13 C11 C12 108.9(5) . . ?
C13 C11 C14 108.4(4) . . ?
C12 C11 C14 108.7(5) . . ?
C13 C11 C4 112.6(4) . . ?
C12 C11 C4 108.1(4) . . ?
C14 C11 C4 110.1(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C6 C5 C4 121.3(4) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C1 120.9(4) . . ?
C5 C6 C15 117.7(4) . . ?
C1 C6 C15 121.4(4) . . ?
N1 C15 C6 113.3(3) . . ?
N1 C15 H15A 108.9 . . ?
C6 C15 H15A 108.9 . . ?
N1 C15 H15B 108.9 . . ?
C6 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
C22 N1 C16 111.9(3) . . ?
C22 N1 C15 108.0(3) . . ?
C16 N1 C15 110.9(3) . . ?
C22 N1 Mg2 108.3(3) . . ?
C16 N1 Mg2 110.3(3) . . ?
C15 N1 Mg2 107.3(2) . . ?
N1 C22 H22A 109.5 . . ?
N1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C16 C21 110.9(3) . . ?
N1 C16 C17 114.3(4) . . ?
C21 C16 C17 111.3(4) . . ?
N1 C16 H16 106.6 . . ?
C21 C16 H16 106.6 . . ?
C17 C16 H16 106.6 . . ?
C18 C17 C16 111.1(4) . . ?
C18 C17 H17A 109.4 . . ?
C16 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
C16 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C19 C18 C17 110.8(4) . . ?
C19 C18 H18A 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C18 C19 C20 111.0(4) . . ?
C18 C19 H19A 109.4 . . ?
C20 C19 H19A 109.4 . . ?
C18 C19 H19B 109.4 . . ?
C20 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C19 C20 C21 111.7(4) . . ?
C19 C20 H20A 109.3 . . ?
C21 C20 H20A 109.3 . . ?
C19 C20 H20B 109.3 . . ?
C21 C20 H20B 109.3 . . ?
H20A C20 H20B 107.9 . . ?
N2 C21 C16 109.9(3) . . ?
N2 C21 C20 113.8(4) . . ?
C16 C21 C20 110.6(4) . . ?
N2 C21 H21 107.4 . . ?
C16 C21 H21 107.4 . . ?
C20 C21 H21 107.4 . . ?
C24 N2 C23 108.2(4) . . ?
C24 N2 C21 109.1(4) . . ?
C23 N2 C21 112.6(4) . . ?
C24 N2 Mg2 113.9(3) . . ?
C23 N2 Mg2 104.6(3) . . ?
C21 N2 Mg2 108.5(3) . . ?
N2 C23 H23A 109.5 . . ?
N2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C24 H24A 109.5 . . ?
N2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 O2 Mg1 137.2(3) . . ?
C25 O2 Mg3 118.7(3) . . ?
Mg1 O2 Mg3 93.36(13) . . ?
O2 C25 C26 123.1(4) . . ?
O2 C25 C30 117.2(4) . . ?
C26 C25 C30 119.7(4) . . ?
C27 C26 C25 117.3(4) . . ?
C27 C26 C31 117.3(4) . . ?
C25 C26 C31 124.9(4) . . ?
C33 C31 C34 110.7(4) . . ?
C33 C31 C32 105.3(4) . . ?
C34 C31 C32 107.2(4) . . ?
C33 C31 C26 115.2(4) . . ?
C34 C31 C26 105.1(4) . . ?
C32 C31 C26 113.2(4) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C28 C27 C26 124.2(4) . . ?
C28 C27 H27 117.9 . . ?
C26 C27 H27 117.9 . . ?
C29 C28 C27 116.5(4) . . ?
C29 C28 C35 123.0(4) . . ?
C27 C28 C35 120.5(4) . . ?
C36 C35 C28 110.0(4) . . ?
C36 C35 C37 108.6(6) . . ?
C28 C35 C37 109.6(4) . . ?
C36 C35 C38 108.2(6) . . ?
C28 C35 C38 111.7(4) . . ?
C37 C35 C38 108.7(5) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C28 C29 C30 121.9(4) . . ?
C28 C29 H29 119.0 . . ?
C30 C29 H29 119.0 . . ?
C29 C30 C25 120.3(4) . . ?
C29 C30 C39 118.9(4) . . ?
C25 C30 C39 120.8(4) . . ?
N3 C39 C30 116.2(4) . . ?
N3 C39 H39A 108.2 . . ?
C30 C39 H39A 108.2 . . ?
N3 C39 H39B 108.2 . . ?
C30 C39 H39B 108.2 . . ?
H39A C39 H39B 107.4 . . ?
C46 N3 C40 108.4(4) . . ?
C46 N3 C39 106.4(4) . . ?
C40 N3 C39 115.6(4) . . ?
C46 N3 Mg3 112.2(3) . . ?
C40 N3 Mg3 109.7(3) . . ?
C39 N3 Mg3 104.6(3) . . ?
N3 C46 H46A 109.5 . . ?
N3 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
N3 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N3 C40 C41 114.3(4) . . ?
N3 C40 C45 111.3(4) . . ?
C41 C40 C45 111.8(4) . . ?
N3 C40 H40 106.3 . . ?
C41 C40 H40 106.3 . . ?
C45 C40 H40 106.3 . . ?
C40 C41 C42 112.2(5) . . ?
C40 C41 H41A 109.2 . . ?
C42 C41 H41A 109.2 . . ?
C40 C41 H41B 109.2 . . ?
C42 C41 H41B 109.2 . . ?
H41A C41 H41B 107.9 . . ?
C43 C42 C41 110.5(4) . . ?
C43 C42 H42A 109.6 . . ?
C41 C42 H42A 109.6 . . ?
C43 C42 H42B 109.6 . . ?
C41 C42 H42B 109.6 . . ?
H42A C42 H42B 108.1 . . ?
C42 C43 C44 108.5(5) . . ?
C42 C43 H43A 110.0 . . ?
C44 C43 H43A 110.0 . . ?
C42 C43 H43B 110.0 . . ?
C44 C43 H43B 110.0 . . ?
H43A C43 H43B 108.4 . . ?
C43 C44 C45 110.2(5) . . ?
C43 C44 H44A 109.6 . . ?
C45 C44 H44A 109.6 . . ?
C43 C44 H44B 109.6 . . ?
C45 C44 H44B 109.6 . . ?
H44A C44 H44B 108.1 . . ?
N4 C45 C44 114.3(4) . . ?
N4 C45 C40 110.7(4) . . ?
C44 C45 C40 110.9(4) . . ?
N4 C45 H45 106.9 . . ?
C44 C45 H45 106.9 . . ?
C40 C45 H45 106.9 . . ?
C47 N4 C48 108.9(4) . . ?
C47 N4 C45 113.1(4) . . ?
C48 N4 C45 108.4(4) . . ?
C47 N4 Mg3 107.5(3) . . ?
C48 N4 Mg3 112.7(3) . . ?
C45 N4 Mg3 106.2(3) . . ?
N4 C47 H47A 109.5 . . ?
N4 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
N4 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N4 C48 H48A 109.5 . . ?
N4 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
N4 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Mg1 O3 Mg3 96.55(14) . . ?
Mg1 O3 Mg2 97.78(14) . . ?
Mg3 O3 Mg2 101.98(14) . . ?
Mg1 O3 H3 118.7 . . ?
Mg3 O3 H3 118.7 . . ?
Mg2 O3 H3 118.7 . . ?
O6 Mg4 O4 84.57(13) . . ?
O6 Mg4 O5 83.71(13) . . ?
O4 Mg4 O5 137.45(14) . . ?
O6 Mg4 Br4 118.19(11) . . ?
O4 Mg4 Br4 111.44(11) . . ?
O5 Mg4 Br4 110.16(10) . . ?
O6 Mg5 O4 80.08(12) . . ?
O6 Mg5 N7 98.62(13) . . ?
O4 Mg5 N7 96.68(14) . . ?
O6 Mg5 N8 176.14(15) . . ?
O4 Mg5 N8 103.67(13) . . ?
N7 Mg5 N8 81.91(14) . . ?
O6 Mg5 Br6 86.32(9) . . ?
O4 Mg5 Br6 87.08(10) . . ?
N7 Mg5 Br6 174.23(11) . . ?
N8 Mg5 Br6 92.96(11) . . ?
O6 Mg5 Br5 73.95(9) . . ?
O4 Mg5 Br5 152.60(10) . . ?
N7 Mg5 Br5 95.70(11) . . ?
N8 Mg5 Br5 102.21(11) . . ?
Br6 Mg5 Br5 82.75(4) . . ?
O6 Mg6 O5 79.81(12) . . ?
O6 Mg6 N5 100.48(14) . . ?
O5 Mg6 N5 90.31(13) . . ?
O6 Mg6 N6 169.52(14) . . ?
O5 Mg6 N6 110.64(14) . . ?
N5 Mg6 N6 80.72(14) . . ?
O6 Mg6 Br6 86.47(9) . . ?
O5 Mg6 Br6 81.69(9) . . ?
N5 Mg6 Br6 168.38(11) . . ?
N6 Mg6 Br6 94.16(10) . . ?
O6 Mg6 Br5 77.76(9) . . ?
O5 Mg6 Br5 154.91(10) . . ?
N5 Mg6 Br5 104.67(10) . . ?
N6 Mg6 Br5 91.84(10) . . ?
Br6 Mg6 Br5 85.82(4) . . ?
Mg6 Br5 Mg5 67.49(4) . . ?
Mg6 Br6 Mg5 72.22(4) . . ?
C73 O4 Mg4 145.1(3) . . ?
C73 O4 Mg5 116.0(2) . . ?
Mg4 O4 Mg5 92.57(13) . . ?
O5 C49 C50 123.1(4) . . ?
O5 C49 C54 117.5(4) . . ?
C50 C49 C54 119.3(4) . . ?
C51 C50 C49 117.8(4) . . ?
C51 C50 C55 119.9(4) . . ?
C49 C50 C55 122.3(4) . . ?
C58 C55 C57 108.1(5) . . ?
C58 C55 C50 112.1(4) . . ?
C57 C55 C50 111.4(4) . . ?
C58 C55 C56 107.0(5) . . ?
C57 C55 C56 107.7(5) . . ?
C50 C55 C56 110.3(4) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C52 C51 C50 123.5(4) . . ?
C52 C51 H51 118.3 . . ?
C50 C51 H51 118.3 . . ?
C53 C52 C51 117.1(4) . . ?
C53 C52 C59 119.8(4) . . ?
C51 C52 C59 123.1(4) . . ?
C60 C59 C62 109.0(4) . . ?
C60 C59 C52 113.0(4) . . ?
C62 C59 C52 109.4(4) . . ?
C60 C59 C61 107.0(5) . . ?
C62 C59 C61 109.0(5) . . ?
C52 C59 C61 109.3(4) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C52 C53 C54 122.2(4) . . ?
C52 C53 H53 118.9 . . ?
C54 C53 H53 118.9 . . ?
C53 C54 C49 120.1(4) . . ?
C53 C54 C63 119.2(4) . . ?
C49 C54 C63 120.7(3) . . ?
N5 C63 C54 113.7(3) . . ?
N5 C63 H63A 108.8 . . ?
C54 C63 H63A 108.8 . . ?
N5 C63 H63B 108.8 . . ?
C54 C63 H63B 108.8 . . ?
H63A C63 H63B 107.7 . . ?
C70 N5 C64 112.4(3) . . ?
C70 N5 C63 106.9(3) . . ?
C64 N5 C63 112.4(3) . . ?
C70 N5 Mg6 108.0(2) . . ?
C64 N5 Mg6 109.4(3) . . ?
C63 N5 Mg6 107.5(2) . . ?
N5 C70 H70A 109.5 . . ?
N5 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
N5 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N5 C64 C69 110.9(3) . . ?
N5 C64 C65 114.5(4) . . ?
C69 C64 C65 110.4(4) . . ?
N5 C64 H64 106.9 . . ?
C69 C64 H64 106.9 . . ?
C65 C64 H64 106.9 . . ?
C66 C65 C64 111.3(4) . . ?
C66 C65 H65A 109.4 . . ?
C64 C65 H65A 109.4 . . ?
C66 C65 H65B 109.4 . . ?
C64 C65 H65B 109.4 . . ?
H65A C65 H65B 108.0 . . ?
C67 C66 C65 110.7(4) . . ?
C67 C66 H66A 109.5 . . ?
C65 C66 H66A 109.5 . . ?
C67 C66 H66B 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 108.1 . . ?
C66 C67 C68 110.4(4) . . ?
C66 C67 H67A 109.6 . . ?
C68 C67 H67A 109.6 . . ?
C66 C67 H67B 109.6 . . ?
C68 C67 H67B 109.6 . . ?
H67A C67 H67B 108.1 . . ?
C67 C68 C69 113.1(4) . . ?
C67 C68 H68A 109.0 . . ?
C69 C68 H68A 109.0 . . ?
C67 C68 H68B 109.0 . . ?
C69 C68 H68B 109.0 . . ?
H68A C68 H68B 107.8 . . ?
N6 C69 C68 113.7(4) . . ?
N6 C69 C64 109.9(3) . . ?
C68 C69 C64 111.5(3) . . ?
N6 C69 H69 107.2 . . ?
C68 C69 H69 107.2 . . ?
C64 C69 H69 107.2 . . ?
C71 N6 C72 107.4(4) . . ?
C71 N6 C69 112.8(3) . . ?
C72 N6 C69 109.8(4) . . ?
C71 N6 Mg6 104.8(3) . . ?
C72 N6 Mg6 114.2(3) . . ?
C69 N6 Mg6 107.7(3) . . ?
N6 C71 H71A 109.5 . . ?
N6 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
N6 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N6 C72 H72A 109.5 . . ?
N6 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
N6 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C49 O5 Mg4 129.0(3) . . ?
C49 O5 Mg6 124.6(3) . . ?
Mg4 O5 Mg6 93.81(12) . . ?
O4 C73 C78 117.6(4) . . ?
O4 C73 C74 123.5(4) . . ?
C78 C73 C74 118.9(4) . . ?
C75 C74 C73 117.4(4) . . ?
C75 C74 C79 119.3(4) . . ?
C73 C74 C79 123.3(4) . . ?
C81 C79 C80 107.8(4) . . ?
C81 C79 C74 111.8(4) . . ?
C80 C79 C74 112.3(4) . . ?
C81 C79 C82 111.4(4) . . ?
C80 C79 C82 106.2(4) . . ?
C74 C79 C82 107.3(4) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C79 C82 H82A 109.5 . . ?
C79 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C79 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C76 C75 C74 124.4(4) . . ?
C76 C75 H75 117.8 . . ?
C74 C75 H75 117.8 . . ?
C75 C76 C77 116.4(4) . . ?
C75 C76 C83 124.2(4) . . ?
C77 C76 C83 119.4(5) . . ?
C84 C83 C86 109.1(5) . . ?
C84 C83 C76 110.5(4) . . ?
C86 C83 C76 111.9(5) . . ?
C84 C83 C85 107.4(5) . . ?
C86 C83 C85 108.6(5) . . ?
C76 C83 C85 109.2(4) . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C83 C85 H85A 109.5 . . ?
C83 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C83 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C83 C86 H86A 109.5 . . ?
C83 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C83 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C78 C77 C76 122.5(4) . . ?
C78 C77 H77 118.8 . . ?
C76 C77 H77 118.8 . . ?
C77 C78 C73 120.1(4) . . ?
C77 C78 C87 118.4(4) . . ?
C73 C78 C87 121.4(4) . . ?
N7 C87 C78 117.9(4) . . ?
N7 C87 H87A 107.8 . . ?
C78 C87 H87A 107.8 . . ?
N7 C87 H87B 107.8 . . ?
C78 C87 H87B 107.8 . . ?
H87A C87 H87B 107.2 . . ?
C94 N7 C87 107.3(3) . . ?
C94 N7 C88 107.6(3) . . ?
C87 N7 C88 116.3(3) . . ?
C94 N7 Mg5 114.2(3) . . ?
C87 N7 Mg5 103.7(3) . . ?
C88 N7 Mg5 108.1(3) . . ?
N7 C94 H94A 109.5 . . ?
N7 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
N7 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
N7 C88 C89 114.9(4) . . ?
N7 C88 C93 112.8(3) . . ?
C89 C88 C93 111.1(4) . . ?
N7 C88 H88 105.7 . . ?
C89 C88 H88 105.7 . . ?
C93 C88 H88 105.7 . . ?
C90 C89 C88 111.7(5) . . ?
C90 C89 H89A 109.3 . . ?
C88 C89 H89A 109.3 . . ?
C90 C89 H89B 109.3 . . ?
C88 C89 H89B 109.3 . . ?
H89A C89 H89B 107.9 . . ?
C91 C90 C89 110.9(5) . . ?
C91 C90 H90A 109.5 . . ?
C89 C90 H90A 109.5 . . ?
C91 C90 H90B 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 108.0 . . ?
C90 C91 C92 110.3(4) . . ?
C90 C91 H91A 109.6 . . ?
C92 C91 H91A 109.6 . . ?
C90 C91 H91B 109.6 . . ?
C92 C91 H91B 109.6 . . ?
H91A C91 H91B 108.1 . . ?
C91 C92 C93 111.0(4) . . ?
C91 C92 H92A 109.4 . . ?
C93 C92 H92A 109.4 . . ?
C91 C92 H92B 109.4 . . ?
C93 C92 H92B 109.4 . . ?
H92A C92 H92B 108.0 . . ?
N8 C93 C88 111.0(3) . . ?
N8 C93 C92 113.8(4) . . ?
C88 C93 C92 109.9(4) . . ?
N8 C93 H93 107.3 . . ?
C88 C93 H93 107.3 . . ?
C92 C93 H93 107.3 . . ?
C93 N8 C96 112.6(3) . . ?
C93 N8 C95 109.6(3) . . ?
C96 N8 C95 107.6(4) . . ?
C93 N8 Mg5 109.5(3) . . ?
C96 N8 Mg5 105.6(3) . . ?
C95 N8 Mg5 112.0(2) . . ?
N8 C95 H95A 109.5 . . ?
N8 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
N8 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
N8 C96 H96A 109.5 . . ?
N8 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
N8 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
Mg4 O6 Mg6 98.24(13) . . ?
Mg4 O6 Mg5 95.93(13) . . ?
Mg6 O6 Mg5 101.06(14) . . ?
Mg4 O6 H6 119.0 . . ?
Mg6 O6 H6 119.0 . . ?
Mg5 O6 H6 119.0 . . ?
C102 C97 C98 118.5(8) . . ?
C102 C97 C103 121.4(8) . . ?
C98 C97 C103 120.1(8) . . ?
C97 C103 H10D 109.5 . . ?
C97 C103 H10E 109.5 . . ?
H10D C103 H10E 109.5 . . ?
C97 C103 H10F 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
C99 C98 C97 121.0(9) . . ?
C99 C98 H98 119.5 . . ?
C97 C98 H98 119.5 . . ?
C98 C99 C100 119.1(8) . . ?
C98 C99 H99 120.4 . . ?
C100 C99 H99 120.4 . . ?
C101 C100 C99 119.9(8) . . ?
C101 C100 H100 120.1 . . ?
C99 C100 H100 120.1 . . ?
C102 C101 C100 118.7(9) . . ?
C102 C101 H101 120.6 . . ?
C100 C101 H101 120.6 . . ?
C97 C102 C101 122.7(9) . . ?
C97 C102 H102 118.7 . . ?
C101 C102 H102 118.7 . . ?
C110 C104 C109 122.5(10) . . ?
C110 C104 C105 119.6(11) . . ?
C109 C104 C105 117.9(10) . . ?
C104 C110 H11G 109.5 . . ?
C104 C110 H11H 109.5 . . ?
H11G C110 H11H 109.5 . . ?
C104 C110 H11I 109.5 . . ?
H11G C110 H11I 109.5 . . ?
H11H C110 H11I 109.5 . . ?
C106 C105 C104 117.1(9) . . ?
C106 C105 H105 121.5 . . ?
C104 C105 H105 121.5 . . ?
C105 C106 C107 126.1(10) . . ?
C105 C106 H106 116.9 . . ?
C107 C106 H106 116.9 . . ?
C108 C107 C106 115.3(15) . . ?
C108 C107 H107 122.3 . . ?
C106 C107 H107 122.3 . . ?
C109 C108 C107 119.8(12) . . ?
C109 C108 H108 120.1 . . ?
C107 C108 H108 120.1 . . ?
C108 C109 C104 123.5(9) . . ?
C108 C109 H109 118.2 . . ?
C104 C109 H109 118.2 . . ?
C116 C111 C112 116.6(8) . . ?
C116 C111 C117 118.3(9) . . ?
C112 C111 C117 125.1(9) . . ?
C116 C111 H111 121.7 . . ?
C112 C111 H111 121.7 . . ?
C111 C117 H11A 109.5 . . ?
C111 C117 H11B 109.5 . . ?
C111 C117 H11C 109.5 . . ?
C113 C112 C111 117.4(8) . . ?
C113 C112 H112 121.3 . . ?
C111 C112 H112 121.3 . . ?
C114 C113 C112 118.8(9) . . ?
C114 C113 C118 101.6(13) . . ?
C112 C113 C118 139.5(13) . . ?
C114 C113 H113 120.6 . . ?
C112 C113 H113 120.6 . . ?
C113 C118 H11D 109.5 . . ?
C113 C118 H11E 109.5 . . ?
H11D C118 H11E 109.5 . . ?
C113 C118 H11F 109.5 . . ?
H11D C118 H11F 109.5 . . ?
H11E C118 H11F 109.5 . . ?
C115 C114 C113 122.4(9) . . ?
C115 C114 H114 118.8 . . ?
C113 C114 H114 118.8 . . ?
C116 C115 C114 119.4(9) . . ?
C116 C115 H115 120.3 . . ?
C114 C115 H115 120.3 . . ?
C115 C116 C111 125.4(9) . . ?
C115 C116 H116 117.3 . . ?
C111 C116 H116 117.3 . . ?
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 O3 1.966(3) . ?
Mg1 O2 2.000(3) . ?
Mg1 O1 2.008(3) . ?
Mg1 Br1 2.4445(15) . ?
Mg2 O3 2.054(3) . ?
Mg2 O1 2.135(3) . ?
Mg2 N1 2.167(4) . ?
Mg2 N2 2.233(4) . ?
Mg2 Br2 2.6330(16) . ?
Mg2 Br3 2.8636(16) . ?
Mg3 O3 2.053(3) . ?
Mg3 O2 2.121(3) . ?
Mg3 N3 2.176(4) . ?
Mg3 N4 2.236(4) . ?
Mg3 Br2 2.6263(16) . ?
Mg3 Br3 2.8990(16) . ?
O1 C1 1.364(5) . ?
C1 C6 1.404(6) . ?
C1 C2 1.423(6) . ?
C2 C3 1.399(6) . ?
C2 C7 1.529(6) . ?
C7 C9 1.516(8) . ?
C7 C10 1.532(7) . ?
C7 C8 1.537(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C3 C4 1.391(7) . ?
C3 H3A 0.9500 . ?
C4 C5 1.398(6) . ?
C4 C11 1.543(6) . ?
C11 C13 1.525(7) . ?
C11 C12 1.530(7) . ?
C11 C14 1.536(8) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C5 C6 1.386(6) . ?
C5 H5 0.9500 . ?
C6 C15 1.513(6) . ?
C15 N1 1.501(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
N1 C22 1.477(5) . ?
N1 C16 1.499(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C16 C21 1.527(6) . ?
C16 C17 1.535(6) . ?
C16 H16 1.0000 . ?
C17 C18 1.528(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.512(8) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.527(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.543(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 N2 1.503(6) . ?
C21 H21 1.0000 . ?
N2 C24 1.473(7) . ?
N2 C23 1.484(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
O2 C25 1.367(5) . ?
C25 C26 1.410(6) . ?
C25 C30 1.415(6) . ?
C26 C27 1.408(6) . ?
C26 C31 1.548(6) . ?
C31 C33 1.523(6) . ?
C31 C34 1.532(7) . ?
C31 C32 1.547(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C27 C28 1.407(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.390(6) . ?
C28 C35 1.529(6) . ?
C35 C36 1.503(8) . ?
C35 C37 1.530(9) . ?
C35 C38 1.539(8) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C29 C30 1.397(6) . ?
C29 H29 0.9500 . ?
C30 C39 1.510(6) . ?
C39 N3 1.504(6) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
N3 C46 1.492(6) . ?
N3 C40 1.503(6) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C40 C41 1.523(7) . ?
C40 C45 1.546(7) . ?
C40 H40 1.0000 . ?
C41 C42 1.542(7) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.514(8) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.523(8) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.529(7) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 N4 1.512(6) . ?
C45 H45 1.0000 . ?
N4 C47 1.477(6) . ?
N4 C48 1.478(6) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
O3 H3 1.0000 . ?
Mg4 O6 1.965(3) . ?
Mg4 O4 2.008(3) . ?
Mg4 O5 2.028(3) . ?
Mg4 Br4 2.4446(15) . ?
Mg5 O6 2.043(3) . ?
Mg5 O4 2.111(3) . ?
Mg5 N7 2.161(4) . ?
Mg5 N8 2.217(3) . ?
Mg5 Br6 2.6730(14) . ?
Mg5 Br5 2.9112(15) . ?
Mg6 O6 2.037(3) . ?
Mg6 O5 2.116(3) . ?
Mg6 N5 2.183(4) . ?
Mg6 N6 2.235(4) . ?
Mg6 Br6 2.6721(14) . ?
Mg6 Br5 2.7548(14) . ?
O4 C73 1.356(5) . ?
C49 O5 1.363(5) . ?
C49 C50 1.410(6) . ?
C49 C54 1.418(6) . ?
C50 C51 1.407(6) . ?
C50 C55 1.544(6) . ?
C55 C58 1.524(6) . ?
C55 C57 1.528(7) . ?
C55 C56 1.552(8) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C51 C52 1.402(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.379(6) . ?
C52 C59 1.539(5) . ?
C59 C60 1.516(7) . ?
C59 C62 1.518(8) . ?
C59 C61 1.546(9) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C53 C54 1.394(6) . ?
C53 H53 0.9500 . ?
C54 C63 1.512(6) . ?
C63 N5 1.495(5) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
N5 C70 1.486(5) . ?
N5 C64 1.493(6) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C64 C69 1.533(6) . ?
C64 C65 1.535(6) . ?
C64 H64 1.0000 . ?
C65 C66 1.516(7) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.514(8) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.516(7) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.531(6) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 N6 1.495(6) . ?
C69 H69 1.0000 . ?
N6 C71 1.480(5) . ?
N6 C72 1.485(5) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C78 1.417(6) . ?
C73 C74 1.422(6) . ?
C74 C75 1.404(6) . ?
C74 C79 1.545(6) . ?
C79 C81 1.527(7) . ?
C79 C80 1.528(6) . ?
C79 C82 1.552(6) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C75 C76 1.386(7) . ?
C75 H75 0.9500 . ?
C76 C77 1.391(6) . ?
C76 C83 1.544(6) . ?
C83 C84 1.529(8) . ?
C83 C86 1.531(8) . ?
C83 C85 1.548(8) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C77 C78 1.388(6) . ?
C77 H77 0.9500 . ?
C78 C87 1.507(6) . ?
C87 N7 1.499(6) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
N7 C94 1.468(5) . ?
N7 C88 1.506(5) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C88 C89 1.532(6) . ?
C88 C93 1.534(6) . ?
C88 H88 1.0000 . ?
C89 C90 1.527(8) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 C91 1.514(9) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C92 1.532(7) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 C93 1.536(6) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 N8 1.479(5) . ?
C93 H93 1.0000 . ?
N8 C96 1.481(6) . ?
N8 C95 1.491(5) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
O6 H6 1.0000 . ?
C97 C102 1.351(12) . ?
C97 C98 1.386(11) . ?
C97 C103 1.497(11) . ?
C103 H10D 0.9800 . ?
C103 H10E 0.9800 . ?
C103 H10F 0.9800 . ?
C98 C99 1.373(12) . ?
C98 H98 0.9500 . ?
C99 C100 1.393(14) . ?
C99 H99 0.9500 . ?
C100 C101 1.386(14) . ?
C100 H100 0.9500 . ?
C101 C102 1.368(12) . ?
C101 H101 0.9500 . ?
C102 H102 0.9500 . ?
C104 C110 1.338(16) . ?
C104 C109 1.399(12) . ?
C104 C105 1.405(12) . ?
C110 H11G 0.9800 . ?
C110 H11H 0.9800 . ?
C110 H11I 0.9800 . ?
C105 C106 1.330(16) . ?
C105 H105 0.9500 . ?
C106 C107 1.423(19) . ?
C106 H106 0.9500 . ?
C107 C108 1.385(16) . ?
C107 H107 0.9500 . ?
C108 C109 1.348(14) . ?
C108 H108 0.9500 . ?
C109 H109 0.9500 . ?
C111 C116 1.353(12) . ?
C111 C112 1.431(15) . ?
C111 C117 1.544(13) . ?
C111 H111 0.9500 . ?
C117 H11A 0.9800 . ?
C117 H11B 0.9800 . ?
C117 H11C 0.9800 . ?
C112 C113 1.427(16) . ?
C112 H112 0.9500 . ?
C113 C114 1.367(14) . ?
C113 C118 1.62(2) . ?
C113 H113 0.9500 . ?
C118 H11D 0.9800 . ?
C118 H11E 0.9800 . ?
C118 H11F 0.9800 . ?
C114 C115 1.316(14) . ?
C114 H114 0.9500 . ?
C115 C116 1.315(11) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O6 H6 Br1 1.00 2.64 3.594(3) 159.3 .
O3 H3 Br4 1.00 2.53 3.475(3) 157.8 .
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
O3 Mg3 Br2 Mg2 21.60(9) . . . . ?
O2 Mg3 Br2 Mg2 102.18(10) . . . . ?
N4 Mg3 Br2 Mg2 -156.86(12) . . . . ?
Br3 Mg3 Br2 Mg2 -53.72(4) . . . . ?
O3 Mg2 Br2 Mg3 -21.59(10) . . . . ?
O1 Mg2 Br2 Mg3 -101.42(9) . . . . ?
N2 Mg2 Br2 Mg3 150.39(12) . . . . ?
Br3 Mg2 Br2 Mg3 54.57(4) . . . . ?
O3 Mg2 Br3 Mg3 37.65(10) . . . . ?
O1 Mg2 Br3 Mg3 10.6(2) . . . . ?
N1 Mg2 Br3 Mg3 135.51(11) . . . . ?
N2 Mg2 Br3 Mg3 -142.63(12) . . . . ?
Br2 Mg2 Br3 Mg3 -50.55(4) . . . . ?
O3 Mg3 Br3 Mg2 -37.84(10) . . . . ?
O2 Mg3 Br3 Mg2 -12.2(2) . . . . ?
N3 Mg3 Br3 Mg2 -133.86(12) . . . . ?
N4 Mg3 Br3 Mg2 141.82(13) . . . . ?
Br2 Mg3 Br3 Mg2 50.83(4) . . . . ?
O3 Mg1 O1 C1 -124.9(3) . . . . ?
O2 Mg1 O1 C1 156.3(3) . . . . ?
Br1 Mg1 O1 C1 -4.7(4) . . . . ?
O3 Mg1 O1 Mg2 14.84(13) . . . . ?
O2 Mg1 O1 Mg2 -64.0(2) . . . . ?
Br1 Mg1 O1 Mg2 135.02(10) . . . . ?
O3 Mg2 O1 C1 127.9(3) . . . . ?
N1 Mg2 O1 C1 26.5(3) . . . . ?
N2 Mg2 O1 C1 -53.6(3) . . . . ?
Br2 Mg2 O1 C1 -145.1(3) . . . . ?
Br3 Mg2 O1 C1 154.5(3) . . . . ?
O3 Mg2 O1 Mg1 -14.38(13) . . . . ?
N1 Mg2 O1 Mg1 -115.72(14) . . . . ?
N2 Mg2 O1 Mg1 164.10(15) . . . . ?
Br2 Mg2 O1 Mg1 72.64(11) . . . . ?
Br3 Mg2 O1 Mg1 12.3(3) . . . . ?
Mg1 O1 C1 C6 88.3(4) . . . . ?
Mg2 O1 C1 C6 -40.8(5) . . . . ?
Mg1 O1 C1 C2 -93.8(4) . . . . ?
Mg2 O1 C1 C2 137.1(3) . . . . ?
O1 C1 C2 C3 -175.5(4) . . . . ?
C6 C1 C2 C3 2.4(6) . . . . ?
O1 C1 C2 C7 5.6(6) . . . . ?
C6 C1 C2 C7 -176.6(4) . . . . ?
C3 C2 C7 C9 114.4(5) . . . . ?
C1 C2 C7 C9 -66.7(6) . . . . ?
C3 C2 C7 C10 -124.5(5) . . . . ?
C1 C2 C7 C10 54.4(6) . . . . ?
C3 C2 C7 C8 -6.3(6) . . . . ?
C1 C2 C7 C8 172.5(4) . . . . ?
C1 C2 C3 C4 -1.0(6) . . . . ?
C7 C2 C3 C4 178.0(4) . . . . ?
C2 C3 C4 C5 -1.1(7) . . . . ?
C2 C3 C4 C11 -178.9(4) . . . . ?
C3 C4 C11 C13 -11.3(6) . . . . ?
C5 C4 C11 C13 171.0(4) . . . . ?
C3 C4 C11 C12 109.0(5) . . . . ?
C5 C4 C11 C12 -68.6(6) . . . . ?
C3 C4 C11 C14 -132.4(5) . . . . ?
C5 C4 C11 C14 49.9(6) . . . . ?
C3 C4 C5 C6 1.9(6) . . . . ?
C11 C4 C5 C6 179.7(4) . . . . ?
C4 C5 C6 C1 -0.5(6) . . . . ?
C4 C5 C6 C15 179.1(4) . . . . ?
O1 C1 C6 C5 176.2(4) . . . . ?
C2 C1 C6 C5 -1.7(6) . . . . ?
O1 C1 C6 C15 -3.4(6) . . . . ?
C2 C1 C6 C15 178.7(4) . . . . ?
C5 C6 C15 N1 -112.9(4) . . . . ?
C1 C6 C15 N1 66.7(5) . . . . ?
C6 C15 N1 C22 175.0(3) . . . . ?
C6 C15 N1 C16 52.1(5) . . . . ?
C6 C15 N1 Mg2 -68.5(4) . . . . ?
O3 Mg2 N1 C22 61.9(3) . . . . ?
O1 Mg2 N1 C22 141.4(3) . . . . ?
N2 Mg2 N1 C22 -110.1(3) . . . . ?
Br3 Mg2 N1 C22 -16.3(3) . . . . ?
O3 Mg2 N1 C16 -175.4(3) . . . . ?
O1 Mg2 N1 C16 -95.9(3) . . . . ?
N2 Mg2 N1 C16 12.6(3) . . . . ?
Br3 Mg2 N1 C16 106.4(3) . . . . ?
O3 Mg2 N1 C15 -54.4(3) . . . . ?
O1 Mg2 N1 C15 25.0(3) . . . . ?
N2 Mg2 N1 C15 133.6(3) . . . . ?
Br3 Mg2 N1 C15 -132.7(2) . . . . ?
C22 N1 C16 C21 83.2(4) . . . . ?
C15 N1 C16 C21 -156.2(4) . . . . ?
Mg2 N1 C16 C21 -37.4(4) . . . . ?
C22 N1 C16 C17 -43.7(5) . . . . ?
C15 N1 C16 C17 76.9(5) . . . . ?
Mg2 N1 C16 C17 -164.3(3) . . . . ?
N1 C16 C17 C18 -177.4(4) . . . . ?
C21 C16 C17 C18 56.0(5) . . . . ?
C16 C17 C18 C19 -57.1(6) . . . . ?
C17 C18 C19 C20 57.0(6) . . . . ?
C18 C19 C20 C21 -56.0(6) . . . . ?
N1 C16 C21 N2 50.8(5) . . . . ?
C17 C16 C21 N2 179.3(4) . . . . ?
N1 C16 C21 C20 177.3(4) . . . . ?
C17 C16 C21 C20 -54.2(5) . . . . ?
C19 C20 C21 N2 178.6(4) . . . . ?
C19 C20 C21 C16 54.4(6) . . . . ?
C16 C21 N2 C24 -162.3(4) . . . . ?
C20 C21 N2 C24 73.0(5) . . . . ?
C16 C21 N2 C23 77.6(5) . . . . ?
C20 C21 N2 C23 -47.1(5) . . . . ?
C16 C21 N2 Mg2 -37.7(4) . . . . ?
C20 C21 N2 Mg2 -162.4(3) . . . . ?
O1 Mg2 N2 C24 -137.1(4) . . . . ?
N1 Mg2 N2 C24 135.5(4) . . . . ?
Br2 Mg2 N2 C24 -51.4(4) . . . . ?
Br3 Mg2 N2 C24 30.2(4) . . . . ?
O1 Mg2 N2 C23 -19.1(3) . . . . ?
N1 Mg2 N2 C23 -106.6(3) . . . . ?
Br2 Mg2 N2 C23 66.5(3) . . . . ?
Br3 Mg2 N2 C23 148.2(3) . . . . ?
O1 Mg2 N2 C21 101.3(3) . . . . ?
N1 Mg2 N2 C21 13.8(3) . . . . ?
Br2 Mg2 N2 C21 -173.1(3) . . . . ?
Br3 Mg2 N2 C21 -91.4(3) . . . . ?
O3 Mg1 O2 C25 124.9(4) . . . . ?
O1 Mg1 O2 C25 -156.5(4) . . . . ?
Br1 Mg1 O2 C25 3.8(4) . . . . ?
O3 Mg1 O2 Mg3 -15.40(13) . . . . ?
O1 Mg1 O2 Mg3 63.1(2) . . . . ?
Br1 Mg1 O2 Mg3 -136.52(9) . . . . ?
O3 Mg3 O2 C25 -135.5(3) . . . . ?
N3 Mg3 O2 C25 -37.4(3) . . . . ?
N4 Mg3 O2 C25 45.2(3) . . . . ?
Br2 Mg3 O2 C25 137.6(3) . . . . ?
Br3 Mg3 O2 C25 -160.6(2) . . . . ?
O3 Mg3 O2 Mg1 14.90(13) . . . . ?
N3 Mg3 O2 Mg1 112.99(15) . . . . ?
N4 Mg3 O2 Mg1 -164.45(15) . . . . ?
Br2 Mg3 O2 Mg1 -72.02(10) . . . . ?
Br3 Mg3 O2 Mg1 -10.2(3) . . . . ?
Mg1 O2 C25 C26 97.4(5) . . . . ?
Mg3 O2 C25 C26 -129.1(4) . . . . ?
Mg1 O2 C25 C30 -85.3(5) . . . . ?
Mg3 O2 C25 C30 48.1(5) . . . . ?
O2 C25 C26 C27 178.2(4) . . . . ?
C30 C25 C26 C27 1.1(6) . . . . ?
O2 C25 C26 C31 -10.3(7) . . . . ?
C30 C25 C26 C31 172.6(4) . . . . ?
C27 C26 C31 C33 -143.3(4) . . . . ?
C25 C26 C31 C33 45.1(6) . . . . ?
C27 C26 C31 C34 94.5(5) . . . . ?
C25 C26 C31 C34 -77.1(5) . . . . ?
C27 C26 C31 C32 -22.1(6) . . . . ?
C25 C26 C31 C32 166.3(4) . . . . ?
C25 C26 C27 C28 1.7(7) . . . . ?
C31 C26 C27 C28 -170.5(4) . . . . ?
C26 C27 C28 C29 -1.5(7) . . . . ?
C26 C27 C28 C35 176.2(4) . . . . ?
C29 C28 C35 C36 -128.6(6) . . . . ?
C27 C28 C35 C36 53.9(7) . . . . ?
C29 C28 C35 C37 112.0(6) . . . . ?
C27 C28 C35 C37 -65.5(6) . . . . ?
C29 C28 C35 C38 -8.5(7) . . . . ?
C27 C28 C35 C38 174.0(5) . . . . ?
C27 C28 C29 C30 -1.6(7) . . . . ?
C35 C28 C29 C30 -179.3(4) . . . . ?
C28 C29 C30 C25 4.4(7) . . . . ?
C28 C29 C30 C39 -178.2(4) . . . . ?
O2 C25 C30 C29 178.7(4) . . . . ?
C26 C25 C30 C29 -4.0(7) . . . . ?
O2 C25 C30 C39 1.3(6) . . . . ?
C26 C25 C30 C39 178.6(4) . . . . ?
C29 C30 C39 N3 113.3(5) . . . . ?
C25 C30 C39 N3 -69.2(5) . . . . ?
C30 C39 N3 C46 -177.7(4) . . . . ?
C30 C39 N3 C40 -57.4(5) . . . . ?
C30 C39 N3 Mg3 63.3(4) . . . . ?
O3 Mg3 N3 C46 -49.5(3) . . . . ?
O2 Mg3 N3 C46 -130.3(3) . . . . ?
N4 Mg3 N3 C46 129.0(3) . . . . ?
Br3 Mg3 N3 C46 26.7(3) . . . . ?
O3 Mg3 N3 C40 -170.0(3) . . . . ?
O2 Mg3 N3 C40 109.2(3) . . . . ?
N4 Mg3 N3 C40 8.5(3) . . . . ?
Br3 Mg3 N3 C40 -93.8(3) . . . . ?
O3 Mg3 N3 C39 65.5(3) . . . . ?
O2 Mg3 N3 C39 -15.3(3) . . . . ?
N4 Mg3 N3 C39 -116.0(3) . . . . ?
Br3 Mg3 N3 C39 141.7(2) . . . . ?
C46 N3 C40 C41 75.9(5) . . . . ?
C39 N3 C40 C41 -43.4(5) . . . . ?
Mg3 N3 C40 C41 -161.3(3) . . . . ?
C46 N3 C40 C45 -156.3(4) . . . . ?
C39 N3 C40 C45 84.4(5) . . . . ?
Mg3 N3 C40 C45 -33.5(4) . . . . ?
N3 C40 C41 C42 177.7(4) . . . . ?
C45 C40 C41 C42 50.2(6) . . . . ?
C40 C41 C42 C43 -55.5(7) . . . . ?
C41 C42 C43 C44 61.0(6) . . . . ?
C42 C43 C44 C45 -63.1(6) . . . . ?
C43 C44 C45 N4 -175.8(4) . . . . ?
C43 C44 C45 C40 58.3(6) . . . . ?
N3 C40 C45 N4 51.4(5) . . . . ?
C41 C40 C45 N4 -179.5(4) . . . . ?
N3 C40 C45 C44 179.3(4) . . . . ?
C41 C40 C45 C44 -51.6(6) . . . . ?
C44 C45 N4 C47 -49.2(6) . . . . ?
C40 C45 N4 C47 76.8(5) . . . . ?
C44 C45 N4 C48 71.7(5) . . . . ?
C40 C45 N4 C48 -162.2(4) . . . . ?
C44 C45 N4 Mg3 -166.9(3) . . . . ?
C40 C45 N4 Mg3 -40.9(4) . . . . ?
O2 Mg3 N4 C47 164.1(3) . . . . ?
N3 Mg3 N4 C47 -103.7(4) . . . . ?
Br2 Mg3 N4 C47 77.2(3) . . . . ?
Br3 Mg3 N4 C47 -4.1(4) . . . . ?
O2 Mg3 N4 C48 44.0(3) . . . . ?
N3 Mg3 N4 C48 136.3(3) . . . . ?
Br2 Mg3 N4 C48 -42.9(3) . . . . ?
Br3 Mg3 N4 C48 -124.2(3) . . . . ?
O2 Mg3 N4 C45 -74.6(3) . . . . ?
N3 Mg3 N4 C45 17.7(3) . . . . ?
Br2 Mg3 N4 C45 -161.5(3) . . . . ?
Br3 Mg3 N4 C45 117.2(3) . . . . ?
O2 Mg1 O3 Mg3 16.01(13) . . . . ?
O1 Mg1 O3 Mg3 -118.64(14) . . . . ?
Br1 Mg1 O3 Mg3 131.55(10) . . . . ?
O2 Mg1 O3 Mg2 119.10(15) . . . . ?
O1 Mg1 O3 Mg2 -15.55(14) . . . . ?
Br1 Mg1 O3 Mg2 -125.36(11) . . . . ?
O2 Mg3 O3 Mg1 -15.25(13) . . . . ?
N3 Mg3 O3 Mg1 -107.60(15) . . . . ?
Br2 Mg3 O3 Mg1 71.69(11) . . . . ?
Br3 Mg3 O3 Mg1 153.16(12) . . . . ?
O2 Mg3 O3 Mg2 -114.67(15) . . . . ?
N3 Mg3 O3 Mg2 152.98(15) . . . . ?
Br2 Mg3 O3 Mg2 -27.74(12) . . . . ?
Br3 Mg3 O3 Mg2 53.74(10) . . . . ?
O1 Mg2 O3 Mg1 14.79(13) . . . . ?
N1 Mg2 O3 Mg1 103.29(15) . . . . ?
Br2 Mg2 O3 Mg1 -70.76(12) . . . . ?
Br3 Mg2 O3 Mg1 -152.84(13) . . . . ?
O1 Mg2 O3 Mg3 113.22(15) . . . . ?
N1 Mg2 O3 Mg3 -158.28(14) . . . . ?
Br2 Mg2 O3 Mg3 27.67(12) . . . . ?
Br3 Mg2 O3 Mg3 -54.41(11) . . . . ?
O6 Mg6 Br5 Mg5 37.63(9) . . . . ?
O5 Mg6 Br5 Mg5 10.5(2) . . . . ?
N5 Mg6 Br5 Mg5 135.42(12) . . . . ?
N6 Mg6 Br5 Mg5 -143.69(11) . . . . ?
Br6 Mg6 Br5 Mg5 -49.66(4) . . . . ?
O6 Mg5 Br5 Mg6 -38.24(9) . . . . ?
O4 Mg5 Br5 Mg6 -19.1(2) . . . . ?
N7 Mg5 Br5 Mg6 -135.60(11) . . . . ?
N8 Mg5 Br5 Mg6 141.48(11) . . . . ?
Br6 Mg5 Br5 Mg6 50.00(4) . . . . ?
O6 Mg6 Br6 Mg5 -24.33(9) . . . . ?
O5 Mg6 Br6 Mg5 -104.54(10) . . . . ?
N5 Mg6 Br6 Mg5 -151.5(6) . . . . ?
N6 Mg6 Br6 Mg5 145.19(10) . . . . ?
Br5 Mg6 Br6 Mg5 53.64(4) . . . . ?
O6 Mg5 Br6 Mg6 24.25(9) . . . . ?
O4 Mg5 Br6 Mg6 104.50(9) . . . . ?
N8 Mg5 Br6 Mg6 -151.95(11) . . . . ?
Br5 Mg5 Br6 Mg6 -50.01(4) . . . . ?
O6 Mg4 O4 C73 126.6(5) . . . . ?
O5 Mg4 O4 C73 -158.8(4) . . . . ?
Br4 Mg4 O4 C73 8.4(5) . . . . ?
O6 Mg4 O4 Mg5 -19.62(13) . . . . ?
O5 Mg4 O4 Mg5 54.9(2) . . . . ?
Br4 Mg4 O4 Mg5 -137.82(9) . . . . ?
O6 Mg5 O4 C73 -140.3(3) . . . . ?
N7 Mg5 O4 C73 -42.6(3) . . . . ?
N8 Mg5 O4 C73 40.6(3) . . . . ?
Br6 Mg5 O4 C73 133.0(3) . . . . ?
Br5 Mg5 O4 C73 -158.9(2) . . . . ?
O6 Mg5 O4 Mg4 19.05(13) . . . . ?
N7 Mg5 O4 Mg4 116.67(14) . . . . ?
N8 Mg5 O4 Mg4 -160.06(14) . . . . ?
Br6 Mg5 O4 Mg4 -67.72(10) . . . . ?
Br5 Mg5 O4 Mg4 0.4(3) . . . . ?
O5 C49 C50 C51 -176.0(4) . . . . ?
C54 C49 C50 C51 0.6(7) . . . . ?
O5 C49 C50 C55 3.2(7) . . . . ?
C54 C49 C50 C55 179.8(4) . . . . ?
C51 C50 C55 C58 -9.3(8) . . . . ?
C49 C50 C55 C58 171.5(6) . . . . ?
C51 C50 C55 C57 -130.6(5) . . . . ?
C49 C50 C55 C57 50.2(7) . . . . ?
C51 C50 C55 C56 109.8(5) . . . . ?
C49 C50 C55 C56 -69.4(6) . . . . ?
C49 C50 C51 C52 -0.1(8) . . . . ?
C55 C50 C51 C52 -179.3(5) . . . . ?
C50 C51 C52 C53 -0.9(7) . . . . ?
C50 C51 C52 C59 -179.8(5) . . . . ?
C53 C52 C59 C60 173.1(5) . . . . ?
C51 C52 C59 C60 -8.0(7) . . . . ?
C53 C52 C59 C62 -65.2(6) . . . . ?
C51 C52 C59 C62 113.7(5) . . . . ?
C53 C52 C59 C61 54.0(6) . . . . ?
C51 C52 C59 C61 -127.0(5) . . . . ?
C51 C52 C53 C54 1.3(7) . . . . ?
C59 C52 C53 C54 -179.7(4) . . . . ?
C52 C53 C54 C49 -0.8(7) . . . . ?
C52 C53 C54 C63 -179.6(4) . . . . ?
O5 C49 C54 C53 176.6(4) . . . . ?
C50 C49 C54 C53 -0.2(7) . . . . ?
O5 C49 C54 C63 -4.6(6) . . . . ?
C50 C49 C54 C63 178.6(4) . . . . ?
C53 C54 C63 N5 -113.8(4) . . . . ?
C49 C54 C63 N5 67.4(5) . . . . ?
C54 C63 N5 C70 176.6(3) . . . . ?
C54 C63 N5 C64 52.8(4) . . . . ?
C54 C63 N5 Mg6 -67.7(4) . . . . ?
O6 Mg6 N5 C70 58.8(3) . . . . ?
O5 Mg6 N5 C70 138.5(3) . . . . ?
N6 Mg6 N5 C70 -110.6(3) . . . . ?
Br6 Mg6 N5 C70 -175.2(5) . . . . ?
Br5 Mg6 N5 C70 -21.2(3) . . . . ?
O6 Mg6 N5 C64 -178.6(2) . . . . ?
O5 Mg6 N5 C64 -98.9(3) . . . . ?
N6 Mg6 N5 C64 12.0(3) . . . . ?
Br6 Mg6 N5 C64 -52.6(7) . . . . ?
Br5 Mg6 N5 C64 101.5(2) . . . . ?
O6 Mg6 N5 C63 -56.3(3) . . . . ?
O5 Mg6 N5 C63 23.4(3) . . . . ?
N6 Mg6 N5 C63 134.3(3) . . . . ?
Br6 Mg6 N5 C63 69.8(7) . . . . ?
Br5 Mg6 N5 C63 -136.2(2) . . . . ?
C70 N5 C64 C69 82.4(4) . . . . ?
C63 N5 C64 C69 -156.9(3) . . . . ?
Mg6 N5 C64 C69 -37.5(4) . . . . ?
C70 N5 C64 C65 -43.4(5) . . . . ?
C63 N5 C64 C65 77.3(4) . . . . ?
Mg6 N5 C64 C65 -163.3(3) . . . . ?
N5 C64 C65 C66 -177.8(4) . . . . ?
C69 C64 C65 C66 56.1(5) . . . . ?
C64 C65 C66 C67 -59.1(5) . . . . ?
C65 C66 C67 C68 57.4(6) . . . . ?
C66 C67 C68 C69 -54.6(6) . . . . ?
C67 C68 C69 N6 177.3(4) . . . . ?
C67 C68 C69 C64 52.5(5) . . . . ?
N5 C64 C69 N6 52.9(4) . . . . ?
C65 C64 C69 N6 -179.1(3) . . . . ?
N5 C64 C69 C68 179.8(4) . . . . ?
C65 C64 C69 C68 -52.2(5) . . . . ?
C68 C69 N6 C71 -50.2(5) . . . . ?
C64 C69 N6 C71 75.5(4) . . . . ?
C68 C69 N6 C72 69.6(4) . . . . ?
C64 C69 N6 C72 -164.7(3) . . . . ?
C68 C69 N6 Mg6 -165.4(3) . . . . ?
C64 C69 N6 Mg6 -39.7(4) . . . . ?
O6 Mg6 N6 C71 157.5(7) . . . . ?
O5 Mg6 N6 C71 -18.3(3) . . . . ?
N5 Mg6 N6 C71 -105.1(3) . . . . ?
Br6 Mg6 N6 C71 64.4(3) . . . . ?
Br5 Mg6 N6 C71 150.4(3) . . . . ?
O6 Mg6 N6 C72 40.1(9) . . . . ?
O5 Mg6 N6 C72 -135.6(3) . . . . ?
N5 Mg6 N6 C72 137.6(3) . . . . ?
Br6 Mg6 N6 C72 -52.9(3) . . . . ?
Br5 Mg6 N6 C72 33.0(3) . . . . ?
O6 Mg6 N6 C69 -82.2(8) . . . . ?
O5 Mg6 N6 C69 102.1(3) . . . . ?
N5 Mg6 N6 C69 15.3(2) . . . . ?
Br6 Mg6 N6 C69 -175.2(2) . . . . ?
Br5 Mg6 N6 C69 -89.3(2) . . . . ?
C50 C49 O5 Mg4 -93.1(5) . . . . ?
C54 C49 O5 Mg4 90.2(5) . . . . ?
C50 C49 O5 Mg6 135.5(4) . . . . ?
C54 C49 O5 Mg6 -41.3(5) . . . . ?
O6 Mg4 O5 C49 -126.0(3) . . . . ?
O4 Mg4 O5 C49 159.1(3) . . . . ?
Br4 Mg4 O5 C49 -8.3(4) . . . . ?
O6 Mg4 O5 Mg6 15.75(13) . . . . ?
O4 Mg4 O5 Mg6 -59.1(2) . . . . ?
Br4 Mg4 O5 Mg6 133.51(9) . . . . ?
O6 Mg6 O5 C49 128.9(3) . . . . ?
N5 Mg6 O5 C49 28.4(3) . . . . ?
N6 Mg6 O5 C49 -51.8(4) . . . . ?
Br6 Mg6 O5 C49 -143.2(3) . . . . ?
Br5 Mg6 O5 C49 155.9(3) . . . . ?
O6 Mg6 O5 Mg4 -15.33(12) . . . . ?
N5 Mg6 O5 Mg4 -115.92(14) . . . . ?
N6 Mg6 O5 Mg4 163.88(13) . . . . ?
Br6 Mg6 O5 Mg4 72.55(10) . . . . ?
Br5 Mg6 O5 Mg4 11.6(3) . . . . ?
Mg4 O4 C73 C78 -97.9(5) . . . . ?
Mg5 O4 C73 C78 43.9(5) . . . . ?
Mg4 O4 C73 C74 84.5(6) . . . . ?
Mg5 O4 C73 C74 -133.6(4) . . . . ?
O4 C73 C74 C75 172.0(4) . . . . ?
C78 C73 C74 C75 -5.6(6) . . . . ?
O4 C73 C74 C79 -10.1(7) . . . . ?
C78 C73 C74 C79 172.4(4) . . . . ?
C75 C74 C79 C81 -124.6(4) . . . . ?
C73 C74 C79 C81 57.5(6) . . . . ?
C75 C74 C79 C80 -3.2(6) . . . . ?
C73 C74 C79 C80 178.8(4) . . . . ?
C75 C74 C79 C82 113.1(5) . . . . ?
C73 C74 C79 C82 -64.8(6) . . . . ?
C73 C74 C75 C76 2.7(7) . . . . ?
C79 C74 C75 C76 -175.4(4) . . . . ?
C74 C75 C76 C77 2.6(7) . . . . ?
C74 C75 C76 C83 -177.7(5) . . . . ?
C75 C76 C83 C84 -118.5(6) . . . . ?
C77 C76 C83 C84 61.3(6) . . . . ?
C75 C76 C83 C86 3.3(7) . . . . ?
C77 C76 C83 C86 -176.9(5) . . . . ?
C75 C76 C83 C85 123.6(5) . . . . ?
C77 C76 C83 C85 -56.6(6) . . . . ?
C75 C76 C77 C78 -5.0(7) . . . . ?
C83 C76 C77 C78 175.2(4) . . . . ?
C76 C77 C78 C73 2.2(7) . . . . ?
C76 C77 C78 C87 178.5(4) . . . . ?
O4 C73 C78 C77 -174.3(4) . . . . ?
C74 C73 C78 C77 3.4(7) . . . . ?
O4 C73 C78 C87 9.5(6) . . . . ?
C74 C73 C78 C87 -172.8(4) . . . . ?
C77 C78 C87 N7 110.6(5) . . . . ?
C73 C78 C87 N7 -73.1(6) . . . . ?
C78 C87 N7 C94 176.3(4) . . . . ?
C78 C87 N7 C88 -63.2(5) . . . . ?
C78 C87 N7 Mg5 55.2(4) . . . . ?
O6 Mg5 N7 C94 -41.3(3) . . . . ?
O4 Mg5 N7 C94 -122.2(3) . . . . ?
N8 Mg5 N7 C94 134.9(3) . . . . ?
Br5 Mg5 N7 C94 33.3(3) . . . . ?
O6 Mg5 N7 C87 75.1(3) . . . . ?
O4 Mg5 N7 C87 -5.8(3) . . . . ?
N8 Mg5 N7 C87 -108.8(3) . . . . ?
Br5 Mg5 N7 C87 149.7(2) . . . . ?
O6 Mg5 N7 C88 -160.9(3) . . . . ?
O4 Mg5 N7 C88 118.2(3) . . . . ?
N8 Mg5 N7 C88 15.2(3) . . . . ?
Br5 Mg5 N7 C88 -86.3(3) . . . . ?
C94 N7 C88 C89 70.0(5) . . . . ?
C87 N7 C88 C89 -50.3(5) . . . . ?
Mg5 N7 C88 C89 -166.3(3) . . . . ?
C94 N7 C88 C93 -161.2(4) . . . . ?
C87 N7 C88 C93 78.5(5) . . . . ?
Mg5 N7 C88 C93 -37.6(4) . . . . ?
N7 C88 C89 C90 -175.3(4) . . . . ?
C93 C88 C89 C90 55.1(6) . . . . ?
C88 C89 C90 C91 -55.9(7) . . . . ?
C89 C90 C91 C92 57.1(7) . . . . ?
C90 C91 C92 C93 -58.5(6) . . . . ?
N7 C88 C93 N8 47.2(5) . . . . ?
C89 C88 C93 N8 177.9(4) . . . . ?
N7 C88 C93 C92 173.9(4) . . . . ?
C89 C88 C93 C92 -55.4(5) . . . . ?
C91 C92 C93 N8 -177.6(4) . . . . ?
C91 C92 C93 C88 57.3(6) . . . . ?
C88 C93 N8 C96 85.9(4) . . . . ?
C92 C93 N8 C96 -38.6(5) . . . . ?
C88 C93 N8 C95 -154.4(4) . . . . ?
C92 C93 N8 C95 81.1(4) . . . . ?
C88 C93 N8 Mg5 -31.3(4) . . . . ?
C92 C93 N8 Mg5 -155.8(3) . . . . ?
O4 Mg5 N8 C93 -86.1(3) . . . . ?
N7 Mg5 N8 C93 8.9(3) . . . . ?
Br6 Mg5 N8 C93 -173.8(3) . . . . ?
Br5 Mg5 N8 C93 103.0(3) . . . . ?
O4 Mg5 N8 C96 152.5(3) . . . . ?
N7 Mg5 N8 C96 -112.6(3) . . . . ?
Br6 Mg5 N8 C96 64.8(3) . . . . ?
Br5 Mg5 N8 C96 -18.5(3) . . . . ?
O4 Mg5 N8 C95 35.6(3) . . . . ?
N7 Mg5 N8 C95 130.6(3) . . . . ?
Br6 Mg5 N8 C95 -52.1(3) . . . . ?
Br5 Mg5 N8 C95 -135.3(3) . . . . ?
O4 Mg4 O6 Mg6 122.51(14) . . . . ?
O5 Mg4 O6 Mg6 -16.51(13) . . . . ?
Br4 Mg4 O6 Mg6 -126.04(10) . . . . ?
O4 Mg4 O6 Mg5 20.39(14) . . . . ?
O5 Mg4 O6 Mg5 -118.63(14) . . . . ?
Br4 Mg4 O6 Mg5 131.84(10) . . . . ?
O5 Mg6 O6 Mg4 15.97(12) . . . . ?
N5 Mg6 O6 Mg4 104.39(14) . . . . ?
N6 Mg6 O6 Mg4 -160.0(7) . . . . ?
Br6 Mg6 O6 Mg4 -66.22(10) . . . . ?
Br5 Mg6 O6 Mg4 -152.70(12) . . . . ?
O5 Mg6 O6 Mg5 113.71(14) . . . . ?
N5 Mg6 O6 Mg5 -157.87(13) . . . . ?
N6 Mg6 O6 Mg5 -62.2(8) . . . . ?
Br6 Mg6 O6 Mg5 31.52(10) . . . . ?
Br5 Mg6 O6 Mg5 -54.96(10) . . . . ?
O4 Mg5 O6 Mg4 -19.57(13) . . . . ?
N7 Mg5 O6 Mg4 -114.91(15) . . . . ?
Br6 Mg5 O6 Mg4 68.10(11) . . . . ?
Br5 Mg5 O6 Mg4 151.60(13) . . . . ?
O4 Mg5 O6 Mg6 -119.19(14) . . . . ?
N7 Mg5 O6 Mg6 145.47(14) . . . . ?
Br6 Mg5 O6 Mg6 -31.52(10) . . . . ?
Br5 Mg5 O6 Mg6 51.99(10) . . . . ?
C102 C97 C98 C99 0.4(12) . . . . ?
C103 C97 C98 C99 178.6(8) . . . . ?
C97 C98 C99 C100 -0.8(12) . . . . ?
C98 C99 C100 C101 1.2(13) . . . . ?
C99 C100 C101 C102 -1.2(13) . . . . ?
C98 C97 C102 C101 -0.5(13) . . . . ?
C103 C97 C102 C101 -178.7(8) . . . . ?
C100 C101 C102 C97 0.9(14) . . . . ?
C110 C104 C105 C106 177.8(10) . . . . ?
C109 C104 C105 C106 -4.0(12) . . . . ?
C104 C105 C106 C107 0.3(14) . . . . ?
C105 C106 C107 C108 2.1(15) . . . . ?
C106 C107 C108 C109 -0.7(14) . . . . ?
C107 C108 C109 C104 -3.2(14) . . . . ?
C110 C104 C109 C108 -176.2(10) . . . . ?
C105 C104 C109 C108 5.7(13) . . . . ?
C116 C111 C112 C113 -1.9(10) . . . . ?
C117 C111 C112 C113 176.0(8) . . . . ?
C111 C112 C113 C114 0.8(12) . . . . ?
C111 C112 C113 C118 -175.2(16) . . . . ?
C112 C113 C114 C115 0.5(13) . . . . ?
C118 C113 C114 C115 177.8(11) . . . . ?
C113 C114 C115 C116 -0.5(12) . . . . ?
C114 C115 C116 C111 -0.9(12) . . . . ?
C112 C111 C116 C115 2.1(11) . . . . ?
C117 C111 C116 C115 -176.0(8) . . . . ?
