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#$Date: 2024-10-06 08:43:49 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295124 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/36/7133601.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_7133601
loop_
_publ_author_name
'Evans, Matthew J.'
'Parr, Joseph M.'
'Nguyen, Dat T.'
'Jones, Cameron'
_publ_section_title
;
 An isolable stannaimine and its cycloaddition/metathesis reactions with
 carbon dioxide.
;
_journal_issue                   75
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              10350
_journal_page_last               10353
_journal_paper_doi               10.1039/d4cc04006f
_journal_volume                  60
_journal_year                    2024
_chemical_formula_sum            'C35.5 H55 Br Mg O2'
_chemical_formula_weight         618.01
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-08-06 deposited with the CCDC.	2024-08-26 downloaded from the CCDC.
;
_cell_angle_alpha                110.10(3)
_cell_angle_beta                 90.20(3)
_cell_angle_gamma                110.90(3)
_cell_formula_units_Z            4
_cell_length_a                   11.650(2)
_cell_length_b                   16.270(3)
_cell_length_c                   20.410(4)
_cell_measurement_reflns_used    81308
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.372
_cell_measurement_theta_min      1.074
_cell_volume                     3358.7(16)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 13.3
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  MX2
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0811
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            81308
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.074
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_exptl_absorpt_coefficient_mu    1.271
_exptl_absorpt_correction_T_max  'Value not reported by XDS'
_exptl_absorpt_correction_T_min  'Value not reported by XDS'
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_description       needle
_exptl_crystal_F_000             1324
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.080
_exptl_transmission_factor_max   'Value not reported by XDS'
_exptl_transmission_factor_min   'Value not reported by XDS'
_refine_diff_density_max         0.896
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1180
_refine_ls_number_reflns         13370
_refine_ls_number_restraints     2059
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1201
_refine_ls_R_factor_gt           0.0682
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1268P)²+0.9124P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1960
_refine_ls_wR_factor_ref         0.2352
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7485
_reflns_number_total             13370
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc04006f2.cif
_cod_data_source_block           cj1694
_cod_depositor_comments
'Adding full bibliography for 7133593--7133605.cif.'
_cod_original_cell_volume        3358.7(15)
_cod_original_formula_sum        'C35.50 H55 Br Mg O2'
_cod_database_code               7133601
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.832
_shelx_estimated_absorpt_t_max   0.905
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.44141(5) 0.94142(4) 0.26009(3) 0.1015(2) Uani 1 1 d . . . . .
Br2 Br -0.00059(5) 0.05828(4) 0.23968(3) 0.1022(2) Uani 1 1 d . . . . .
Mg1 Mg 0.53660(12) 0.88476(9) 0.33510(8) 0.0677(4) Uani 1 1 d . . . . .
Mg2 Mg 0.15051(12) 0.11473(10) 0.16466(8) 0.0689(4) Uani 1 1 d . . . . .
O1 O 0.6700(17) 1.0129(9) 0.3933(8) 0.072(4) Uani 0.629(13) 1 d D U P A 1
O2 O 0.6416(9) 0.8294(5) 0.2676(5) 0.075(2) Uani 0.754(10) 1 d D U P A 1
O3 O 0.3125(3) 0.1723(2) 0.23101(16) 0.0762(8) Uani 1 1 d D U . . .
O4 O 0.1564(15) -0.0111(9) 0.1080(8) 0.072(4) Uani 0.618(12) 1 d D U P B 1
O5 O 0.636(3) 0.8176(13) 0.2750(13) 0.078(7) Uani 0.246(10) 1 d D U P A 2
O6 O 0.678(3) 1.0090(15) 0.3906(12) 0.069(6) Uani 0.371(13) 1 d D U P A 2
O7 O 0.169(3) -0.0120(13) 0.1085(11) 0.069(5) Uani 0.382(12) 1 d D U P B 2
C1 C 0.4524(4) 0.7875(3) 0.3878(2) 0.0688(10) Uani 1 1 d . . . . .
C2 C 0.3277(4) 0.7226(3) 0.3689(3) 0.0779(12) Uani 1 1 d . . . . .
C3 C 0.2822(4) 0.6514(3) 0.3965(3) 0.0798(13) Uani 1 1 d . . . . .
H3 H 0.198458 0.607867 0.381311 0.096 Uiso 1 1 calc R U . . .
C4 C 0.3548(5) 0.6421(3) 0.4450(3) 0.0808(12) Uani 1 1 d . . . . .
C5 C 0.4762(5) 0.7055(3) 0.4640(3) 0.0823(13) Uani 1 1 d . . . . .
H5 H 0.528494 0.700530 0.497004 0.099 Uiso 1 1 calc R U . . .
C6 C 0.5257(4) 0.7765(3) 0.4371(2) 0.0723(11) Uani 1 1 d . . . . .
C7 C 0.2565(14) 0.7363(11) 0.3236(6) 0.069(4) Uani 0.440(9) 1 d D U P C 1
H7 H 0.328221 0.788981 0.318222 0.083 Uiso 0.440(9) 1 calc R U P C 1
C8 C 0.1768(11) 0.7901(8) 0.3363(5) 0.083(3) Uani 0.440(9) 1 d D U P C 1
H8A H 0.230969 0.856048 0.365619 0.099 Uiso 0.440(9) 1 calc R U P C 1
H8B H 0.118292 0.766474 0.366822 0.099 Uiso 0.440(9) 1 calc R U P C 1
C9 C 0.1008(11) 0.7968(8) 0.2816(6) 0.090(3) Uani 0.440(9) 1 d D U P C 1
H9A H 0.154186 0.839191 0.259260 0.108 Uiso 0.440(9) 1 calc R U P C 1
H9B H 0.038530 0.822464 0.302622 0.108 Uiso 0.440(9) 1 calc R U P C 1
C10 C 0.0364(11) 0.6965(11) 0.2269(8) 0.093(4) Uani 0.440(9) 1 d D U P C 1
H10A H -0.001271 0.648777 0.248350 0.111 Uiso 0.440(9) 1 calc R U P C 1
H10B H -0.025484 0.692085 0.191140 0.111 Uiso 0.440(9) 1 calc R U P C 1
C11 C 0.1566(11) 0.6933(9) 0.1989(6) 0.089(3) Uani 0.440(9) 1 d D U P C 1
H11A H 0.136445 0.641716 0.152022 0.106 Uiso 0.440(9) 1 calc R U P C 1
H11B H 0.203894 0.753733 0.193042 0.106 Uiso 0.440(9) 1 calc R U P C 1
C12 C 0.2360(11) 0.6770(8) 0.2482(5) 0.076(3) Uani 0.440(9) 1 d D U P C 1
H12A H 0.197407 0.609875 0.243437 0.091 Uiso 0.440(9) 1 calc R U P C 1
H12B H 0.318157 0.686606 0.232005 0.091 Uiso 0.440(9) 1 calc R U P C 1
C13 C 0.2881(15) 0.5577(9) 0.4598(8) 0.083(4) Uani 0.44 1 d D U P D 1
H13 H 0.362610 0.569948 0.491709 0.100 Uiso 0.44 1 calc R U P D 1
C14 C 0.2804(15) 0.4599(9) 0.4197(9) 0.088(5) Uani 0.44 1 d D U P D 1
H14A H 0.363749 0.464047 0.407107 0.105 Uiso 0.44 1 calc R U P D 1
H14B H 0.223834 0.434893 0.375040 0.105 Uiso 0.44 1 calc R U P D 1
C15 C 0.2372(15) 0.3881(10) 0.4545(10) 0.087(4) Uani 0.44 1 d D U P D 1
H15A H 0.307009 0.397823 0.487932 0.104 Uiso 0.44 1 calc R U P D 1
H15B H 0.212027 0.323632 0.418186 0.104 Uiso 0.44 1 calc R U P D 1
C16 C 0.1270(14) 0.3957(11) 0.4946(9) 0.092(5) Uani 0.44 1 d D U P D 1
H16A H 0.055034 0.382598 0.461289 0.111 Uiso 0.44 1 calc R U P D 1
H16B H 0.102126 0.348631 0.517624 0.111 Uiso 0.44 1 calc R U P D 1
C17 C 0.167(2) 0.4952(11) 0.5499(8) 0.099(5) Uani 0.44 1 d D U P D 1
H17A H 0.094321 0.501637 0.573226 0.118 Uiso 0.44 1 calc R U P D 1
H17B H 0.230926 0.503861 0.586248 0.118 Uiso 0.44 1 calc R U P D 1
C18 C 0.2174(16) 0.5727(10) 0.5209(7) 0.092(5) Uani 0.44 1 d D U P D 1
H18A H 0.146608 0.586182 0.506904 0.111 Uiso 0.44 1 calc R U P D 1
H18B H 0.272273 0.630430 0.559925 0.111 Uiso 0.44 1 calc R U P D 1
C19 C 0.6677(16) 0.8352(13) 0.4601(7) 0.073(4) Uani 0.532(13) 1 d D U P E 1
H19 H 0.690255 0.882266 0.436470 0.087 Uiso 0.532(13) 1 calc R U P E 1
C20 C 0.6955(9) 0.8924(9) 0.5390(5) 0.097(4) Uani 0.532(13) 1 d D U P E 1
H20A H 0.643908 0.930997 0.551161 0.116 Uiso 0.532(13) 1 calc R U P E 1
H20B H 0.672480 0.848529 0.564722 0.116 Uiso 0.532(13) 1 calc R U P E 1
C21 C 0.8316(10) 0.9574(11) 0.5629(8) 0.100(5) Uani 0.532(13) 1 d D U P E 1
H21A H 0.852562 1.006573 0.541894 0.120 Uiso 0.532(13) 1 calc R U P E 1
H21B H 0.846444 0.989426 0.614798 0.120 Uiso 0.532(13) 1 calc R U P E 1
C22 C 0.9139(11) 0.9015(11) 0.5407(7) 0.106(4) Uani 0.532(13) 1 d D U P E 1
H22A H 0.899116 0.857298 0.565931 0.127 Uiso 0.532(13) 1 calc R U P E 1
H22B H 1.001980 0.945609 0.554397 0.127 Uiso 0.532(13) 1 calc R U P E 1
C23 C 0.8899(9) 0.8452(8) 0.4611(7) 0.100(3) Uani 0.532(13) 1 d D U P E 1
H23A H 0.912741 0.889347 0.435585 0.120 Uiso 0.532(13) 1 calc R U P E 1
H23B H 0.941869 0.806916 0.449225 0.120 Uiso 0.532(13) 1 calc R U P E 1
C24 C 0.7528(9) 0.7803(8) 0.4385(8) 0.097(4) Uani 0.532(13) 1 d D U P E 1
H24A H 0.732958 0.731829 0.460111 0.117 Uiso 0.532(13) 1 calc R U P E 1
H24B H 0.737177 0.747119 0.386608 0.117 Uiso 0.532(13) 1 calc R U P E 1
C25 C 0.6383(10) 1.0905(8) 0.4365(7) 0.116(4) Uani 0.629(13) 1 d D U P A 1
H25A H 0.649910 1.099184 0.486898 0.139 Uiso 0.629(13) 1 calc R U P A 1
H25B H 0.550805 1.078945 0.422459 0.139 Uiso 0.629(13) 1 calc R U P A 1
C26 C 0.7241(10) 1.1750(7) 0.4244(9) 0.137(5) Uani 0.629(13) 1 d D U P A 1
H26A H 0.737656 1.233911 0.465184 0.164 Uiso 0.629(13) 1 calc R U P A 1
H26B H 0.692293 1.179925 0.381403 0.164 Uiso 0.629(13) 1 calc R U P A 1
C27 C 0.8405(9) 1.1555(7) 0.4156(6) 0.094(3) Uani 0.629(13) 1 d D U P A 1
H27A H 0.884486 1.166624 0.461321 0.113 Uiso 0.629(13) 1 calc R U P A 1
H27B H 0.897466 1.193866 0.391853 0.113 Uiso 0.629(13) 1 calc R U P A 1
C28 C 0.7862(12) 1.0517(8) 0.3695(8) 0.096(4) Uani 0.629(13) 1 d D U P A 1
H28A H 0.772582 1.043283 0.319281 0.116 Uiso 0.629(13) 1 calc R U P A 1
H28B H 0.842479 1.020201 0.374772 0.116 Uiso 0.629(13) 1 calc R U P A 1
C29 C 0.6755(8) 0.8412(4) 0.2014(4) 0.081(2) Uani 0.754(10) 1 d D U P A 1
H29A H 0.730364 0.907593 0.210365 0.097 Uiso 0.754(10) 1 calc R U P A 1
H29B H 0.600375 0.824081 0.168864 0.097 Uiso 0.754(10) 1 calc R U P A 1
C30 C 0.7418(11) 0.7762(6) 0.1707(5) 0.097(3) Uani 0.754(10) 1 d D U P A 1
H30A H 0.832797 0.810210 0.184035 0.117 Uiso 0.754(10) 1 calc R U P A 1
H30B H 0.722152 0.748152 0.118601 0.117 Uiso 0.754(10) 1 calc R U P A 1
C31 C 0.6938(11) 0.7016(6) 0.2019(6) 0.096(3) Uani 0.754(10) 1 d D U P A 1
H31A H 0.755038 0.672766 0.203791 0.115 Uiso 0.754(10) 1 calc R U P A 1
H31B H 0.614891 0.651145 0.173976 0.115 Uiso 0.754(10) 1 calc R U P A 1
C32 C 0.6742(9) 0.7536(6) 0.2747(5) 0.104(3) Uani 0.754(10) 1 d D U P A 1
H32A H 0.606164 0.711112 0.290788 0.124 Uiso 0.754(10) 1 calc R U P A 1
H32B H 0.750847 0.779896 0.308674 0.124 Uiso 0.754(10) 1 calc R U P A 1
C33 C 0.1638(4) 0.2118(3) 0.1118(2) 0.0716(11) Uani 1 1 d . . . . .
C34 C 0.2476(4) 0.2232(3) 0.0630(2) 0.0734(11) Uani 1 1 d . . . . .
C35 C 0.2689(5) 0.2941(3) 0.0356(3) 0.0821(13) Uani 1 1 d . . . . .
H35 H 0.325310 0.298497 0.002299 0.099 Uiso 1 1 calc R U . . .
C36 C 0.2118(5) 0.3580(3) 0.0546(3) 0.0801(12) Uani 1 1 d . . . . .
C37 C 0.1293(5) 0.3480(3) 0.1030(3) 0.0851(13) Uani 1 1 d . . . . .
H37 H 0.089192 0.391487 0.118141 0.102 Uiso 1 1 calc R U . . .
C38 C 0.1030(4) 0.2762(3) 0.1303(3) 0.0799(12) Uani 1 1 d . . . . .
C39 C 0.3025(12) 0.1502(14) 0.0334(9) 0.073(4) Uani 0.506(14) 1 d D U P F 1
H39 H 0.304269 0.121991 0.069684 0.088 Uiso 0.506(14) 1 calc R U P F 1
C40 C 0.2265(11) 0.0688(7) -0.0339(5) 0.082(3) Uani 0.506(14) 1 d D U P F 1
H40A H 0.218211 0.094914 -0.070094 0.099 Uiso 0.506(14) 1 calc R U P F 1
H40B H 0.142133 0.037719 -0.023998 0.099 Uiso 0.506(14) 1 calc R U P F 1
C41 C 0.2833(13) -0.0059(8) -0.0638(7) 0.103(4) Uani 0.506(14) 1 d D U P F 1
H41A H 0.281174 -0.039164 -0.031023 0.124 Uiso 0.506(14) 1 calc R U P F 1
H41B H 0.234483 -0.053246 -0.109621 0.124 Uiso 0.506(14) 1 calc R U P F 1
C42 C 0.4177(15) 0.0425(11) -0.0737(8) 0.099(5) Uani 0.506(14) 1 d D U P F 1
H42A H 0.455633 -0.005193 -0.090673 0.119 Uiso 0.506(14) 1 calc R U P F 1
H42B H 0.418480 0.070384 -0.109947 0.119 Uiso 0.506(14) 1 calc R U P F 1
C43 C 0.4940(12) 0.1199(9) -0.0053(9) 0.101(4) Uani 0.506(14) 1 d D U P F 1
H43A H 0.580056 0.150259 -0.013399 0.121 Uiso 0.506(14) 1 calc R U P F 1
H43B H 0.497159 0.091840 0.030413 0.121 Uiso 0.506(14) 1 calc R U P F 1
C44 C 0.4367(11) 0.1938(9) 0.0218(8) 0.088(4) Uani 0.506(14) 1 d D U P F 1
H44A H 0.439356 0.224727 -0.012576 0.105 Uiso 0.506(14) 1 calc R U P F 1
H44B H 0.486353 0.242945 0.066850 0.105 Uiso 0.506(14) 1 calc R U P F 1
C45 C 0.2502(10) 0.4354(6) 0.0205(5) 0.083(3) Uani 0.65(2) 1 d D U P G 1
H45 H 0.302452 0.416991 -0.016184 0.100 Uiso 0.65(2) 1 calc R U P G 1
C46 C 0.1400(11) 0.4326(7) -0.0169(7) 0.108(4) Uani 0.65(2) 1 d D U P G 1
H46A H 0.078787 0.439542 0.016020 0.130 Uiso 0.65(2) 1 calc R U P G 1
H46B H 0.101134 0.370338 -0.055824 0.130 Uiso 0.65(2) 1 calc R U P G 1
C47 C 0.1717(13) 0.5104(7) -0.0467(7) 0.118(4) Uani 0.65(2) 1 d D U P G 1
H47A H 0.221103 0.496565 -0.085448 0.141 Uiso 0.65(2) 1 calc R U P G 1
H47B H 0.093611 0.508983 -0.067224 0.141 Uiso 0.65(2) 1 calc R U P G 1
C48 C 0.2433(14) 0.6088(7) 0.0061(6) 0.101(3) Uani 0.65(2) 1 d D U P G 1
H48A H 0.190836 0.627562 0.041815 0.122 Uiso 0.65(2) 1 calc R U P G 1
H48B H 0.267349 0.654588 -0.018020 0.122 Uiso 0.65(2) 1 calc R U P G 1
C49 C 0.3596(12) 0.6096(7) 0.0420(7) 0.108(4) Uani 0.65(2) 1 d D U P G 1
H49A H 0.417691 0.601291 0.007337 0.130 Uiso 0.65(2) 1 calc R U P G 1
H49B H 0.401672 0.671842 0.080552 0.130 Uiso 0.65(2) 1 calc R U P G 1
C50 C 0.3297(13) 0.5320(7) 0.0721(7) 0.105(4) Uani 0.65(2) 1 d D U P G 1
H50A H 0.408491 0.530207 0.088624 0.126 Uiso 0.65(2) 1 calc R U P G 1
H50B H 0.286644 0.548035 0.113535 0.126 Uiso 0.65(2) 1 calc R U P G 1
C51 C 0.0001(11) 0.2606(11) 0.1713(6) 0.079(3) Uani 0.586(8) 1 d D U P H 1
H51 H -0.027857 0.193500 0.168025 0.094 Uiso 0.586(8) 1 calc R U P H 1
C52 C 0.0541(8) 0.3236(8) 0.2488(5) 0.093(3) Uani 0.586(8) 1 d D U P H 1
H52A H 0.125781 0.310779 0.262351 0.112 Uiso 0.586(8) 1 calc R U P H 1
H52B H 0.084309 0.390909 0.254008 0.112 Uiso 0.586(8) 1 calc R U P H 1
C53 C -0.1583(11) 0.3192(11) 0.2769(6) 0.101(4) Uani 0.586(8) 1 d D U P H 1
H53A H -0.136349 0.386296 0.282896 0.121 Uiso 0.586(8) 1 calc R U P H 1
H53B H -0.220852 0.303865 0.308067 0.121 Uiso 0.586(8) 1 calc R U P H 1
C54 C -0.0427(8) 0.3058(9) 0.2984(5) 0.102(3) Uani 0.586(8) 1 d D U P H 1
H54A H -0.066207 0.240463 0.297241 0.123 Uiso 0.586(8) 1 calc R U P H 1
H54B H -0.006081 0.350095 0.347264 0.123 Uiso 0.586(8) 1 calc R U P H 1
C55 C -0.2137(7) 0.2558(7) 0.2003(4) 0.096(3) Uani 0.586(8) 1 d D U P H 1
H55A H -0.286033 0.268039 0.186862 0.116 Uiso 0.586(8) 1 calc R U P H 1
H55B H -0.242680 0.188569 0.195099 0.116 Uiso 0.586(8) 1 calc R U P H 1
C56 C -0.1158(7) 0.2754(7) 0.1511(4) 0.089(3) Uani 0.586(8) 1 d D U P H 1
H56A H -0.152366 0.232575 0.101838 0.107 Uiso 0.586(8) 1 calc R U P H 1
H56B H -0.091888 0.341366 0.153576 0.107 Uiso 0.586(8) 1 calc R U P H 1
C57 C 0.4191(6) 0.2480(5) 0.2277(4) 0.130(2) Uani 1 1 d D U . . .
H57A H 0.393936 0.290568 0.211400 0.156 Uiso 1 1 calc R U . . .
H57B H 0.471299 0.223049 0.194699 0.156 Uiso 1 1 calc R U . . .
C58 C 0.4905(5) 0.3012(4) 0.3023(3) 0.1029(16) Uani 1 1 d D U . . .
H58A H 0.579341 0.336924 0.302343 0.123 Uiso 1 1 calc R U . . .
H58B H 0.453795 0.344637 0.332479 0.123 Uiso 1 1 calc R U . . .
C59 C 0.4719(5) 0.2185(4) 0.3244(3) 0.1124(19) Uani 1 1 d D U . . .
H59A H 0.487896 0.238917 0.376263 0.135 Uiso 1 1 calc R U . . .
H59B H 0.526132 0.184705 0.302671 0.135 Uiso 1 1 calc R U . . .
C60 C 0.3371(6) 0.1581(4) 0.2963(3) 0.115(2) Uani 1 1 d D U . . .
H60A H 0.320875 0.090654 0.286383 0.138 Uiso 1 1 calc R U . . .
H60B H 0.283611 0.178025 0.330885 0.138 Uiso 1 1 calc R U . . .
C61 C 0.2390(10) -0.0489(8) 0.1292(7) 0.096(4) Uani 0.618(12) 1 d D U P B 1
H61A H 0.239769 -0.039293 0.179882 0.115 Uiso 0.618(12) 1 calc R U P B 1
H61B H 0.324688 -0.016943 0.121406 0.115 Uiso 0.618(12) 1 calc R U P B 1
C62 C 0.1912(9) -0.1521(7) 0.0852(7) 0.096(4) Uani 0.618(12) 1 d D U P B 1
H62A H 0.215090 -0.188246 0.109269 0.116 Uiso 0.618(12) 1 calc R U P B 1
H62B H 0.220599 -0.163872 0.038697 0.116 Uiso 0.618(12) 1 calc R U P B 1
C63 C 0.0540(9) -0.1755(6) 0.0785(8) 0.124(5) Uani 0.618(12) 1 d D U P B 1
H63A H 0.008579 -0.235264 0.038262 0.149 Uiso 0.618(12) 1 calc R U P B 1
H63B H 0.020890 -0.180315 0.122224 0.149 Uiso 0.618(12) 1 calc R U P B 1
C64 C 0.0476(10) -0.0924(7) 0.0661(7) 0.104(3) Uani 0.618(12) 1 d D U P B 1
H64A H 0.047633 -0.102024 0.015450 0.125 Uiso 0.618(12) 1 calc R U P B 1
H64B H -0.029090 -0.082827 0.080581 0.125 Uiso 0.618(12) 1 calc R U P B 1
C65 C 0.5769(18) 0.7192(12) 0.2279(11) 0.083(6) Uani 0.246(10) 1 d D U P A 2
H65A H 0.502163 0.709933 0.198549 0.099 Uiso 0.246(10) 1 calc R U P A 2
H65B H 0.551434 0.677669 0.255413 0.099 Uiso 0.246(10) 1 calc R U P A 2
C66 C 0.670(3) 0.6951(15) 0.1816(19) 0.100(11) Uani 0.246(10) 1 d D U P A 2
H66A H 0.703516 0.655337 0.196620 0.120 Uiso 0.246(10) 1 calc R U P A 2
H66B H 0.630916 0.660354 0.131784 0.120 Uiso 0.246(10) 1 calc R U P A 2
C67 C 0.772(2) 0.7883(16) 0.1903(15) 0.075(6) Uani 0.246(10) 1 d D U P A 2
H67A H 0.853113 0.790013 0.206601 0.090 Uiso 0.246(10) 1 calc R U P A 2
H67B H 0.776491 0.798191 0.144983 0.090 Uiso 0.246(10) 1 calc R U P A 2
C68 C 0.739(2) 0.8634(13) 0.2444(14) 0.092(6) Uani 0.246(10) 1 d D U P A 2
H68A H 0.811199 0.906103 0.281574 0.111 Uiso 0.246(10) 1 calc R U P A 2
H68B H 0.716464 0.901641 0.221935 0.111 Uiso 0.246(10) 1 calc R U P A 2
C69 C 0.753(3) 1.0644(14) 0.3534(11) 0.114(9) Uani 0.371(13) 1 d D U P A 2
H69A H 0.705522 1.051099 0.308193 0.137 Uiso 0.371(13) 1 calc R U P A 2
H69B H 0.828219 1.049699 0.343406 0.137 Uiso 0.371(13) 1 calc R U P A 2
C70 C 0.789(3) 1.1669(12) 0.4011(9) 0.103(7) Uani 0.371(13) 1 d D U P A 2
H70A H 0.873622 1.205921 0.396449 0.124 Uiso 0.371(13) 1 calc R U P A 2
H70B H 0.729794 1.192910 0.389852 0.124 Uiso 0.371(13) 1 calc R U P A 2
C71 C 0.7836(16) 1.1645(8) 0.4742(7) 0.099(5) Uani 0.371(13) 1 d D U P A 2
H71A H 0.764006 1.217581 0.506355 0.118 Uiso 0.371(13) 1 calc R U P A 2
H71B H 0.862741 1.166822 0.494146 0.118 Uiso 0.371(13) 1 calc R U P A 2
C72 C 0.6786(16) 1.0696(10) 0.4611(9) 0.088(4) Uani 0.371(13) 1 d D U P A 2
H72A H 0.692753 1.042460 0.495531 0.106 Uiso 0.371(13) 1 calc R U P A 2
H72B H 0.598137 1.077371 0.465737 0.106 Uiso 0.371(13) 1 calc R U P A 2
C73 C 0.6542(19) 0.8526(15) 0.4672(10) 0.070(4) Uani 0.468(13) 1 d D U P E 2
H73 H 0.683340 0.880255 0.430550 0.084 Uiso 0.468(13) 1 calc R U P E 2
C74 C 0.7452(10) 0.8094(8) 0.4795(9) 0.087(4) Uani 0.468(13) 1 d D U P E 2
H74A H 0.716215 0.777718 0.513399 0.105 Uiso 0.468(13) 1 calc R U P E 2
H74B H 0.746956 0.760907 0.434557 0.105 Uiso 0.468(13) 1 calc R U P E 2
C75 C 0.8759(11) 0.8841(9) 0.5082(9) 0.100(5) Uani 0.468(13) 1 d D U P E 2
H75A H 0.907883 0.912230 0.472736 0.120 Uiso 0.468(13) 1 calc R U P E 2
H75B H 0.931522 0.853954 0.517075 0.120 Uiso 0.468(13) 1 calc R U P E 2
C76 C 0.8762(14) 0.9620(12) 0.5767(9) 0.098(5) Uani 0.468(13) 1 d D U P E 2
H76A H 0.848722 0.934589 0.613066 0.118 Uiso 0.468(13) 1 calc R U P E 2
H76B H 0.961497 1.010315 0.594107 0.118 Uiso 0.468(13) 1 calc R U P E 2
C77 C 0.7893(10) 1.0086(8) 0.5643(7) 0.098(4) Uani 0.468(13) 1 d D U P E 2
H77A H 0.820915 1.040885 0.531022 0.117 Uiso 0.468(13) 1 calc R U P E 2
H77B H 0.787151 1.056805 0.609344 0.117 Uiso 0.468(13) 1 calc R U P E 2
C78 C 0.6581(9) 0.9343(8) 0.5340(6) 0.083(3) Uani 0.468(13) 1 d D U P E 2
H78A H 0.623024 0.908490 0.570169 0.099 Uiso 0.468(13) 1 calc R U P E 2
H78B H 0.605073 0.965232 0.523226 0.099 Uiso 0.468(13) 1 calc R U P E 2
C79 C 0.3148(9) 0.5708(7) 0.4842(5) 0.070(3) Uani 0.56 1 d D U P D 2
H79 H 0.366695 0.598370 0.531431 0.084 Uiso 0.56 1 calc R U P D 2
C80 C 0.3366(12) 0.4846(8) 0.4364(7) 0.093(4) Uani 0.56 1 d D U P D 2
H80A H 0.426020 0.502569 0.432015 0.111 Uiso 0.56 1 calc R U P D 2
H80B H 0.290123 0.462019 0.388843 0.111 Uiso 0.56 1 calc R U P D 2
C81 C 0.2954(13) 0.4044(10) 0.4647(11) 0.116(5) Uani 0.56 1 d D U P D 2
H81A H 0.300528 0.346909 0.429043 0.139 Uiso 0.56 1 calc R U P D 2
H81B H 0.352674 0.422535 0.507692 0.139 Uiso 0.56 1 calc R U P D 2
C82 C 0.1655(14) 0.3822(10) 0.4818(11) 0.130(6) Uani 0.56 1 d D U P D 2
H82A H 0.149848 0.339951 0.508787 0.157 Uiso 0.56 1 calc R U P D 2
H82B H 0.106947 0.347292 0.437246 0.157 Uiso 0.56 1 calc R U P D 2
C83 C 0.1383(18) 0.4690(11) 0.5243(10) 0.131(6) Uani 0.56 1 d D U P D 2
H83A H 0.048308 0.449235 0.527487 0.157 Uiso 0.56 1 calc R U P D 2
H83B H 0.183365 0.496445 0.572789 0.157 Uiso 0.56 1 calc R U P D 2
C84 C 0.1760(11) 0.5447(9) 0.4919(9) 0.114(5) Uani 0.56 1 d D U P D 2
H84A H 0.161822 0.601253 0.522620 0.136 Uiso 0.56 1 calc R U P D 2
H84B H 0.125759 0.520267 0.445185 0.136 Uiso 0.56 1 calc R U P D 2
C85 C 0.2304(9) 0.7266(10) 0.3116(7) 0.098(4) Uani 0.560(9) 1 d D U P C 2
H85 H 0.265890 0.779024 0.293574 0.117 Uiso 0.560(9) 1 calc R U P C 2
C86 C 0.1094(7) 0.7240(7) 0.3471(4) 0.086(3) Uani 0.560(9) 1 d D U P C 2
H86A H 0.065685 0.661566 0.350804 0.103 Uiso 0.560(9) 1 calc R U P C 2
H86B H 0.130519 0.773664 0.394908 0.103 Uiso 0.560(9) 1 calc R U P C 2
C87 C 0.0290(8) 0.7418(7) 0.2990(4) 0.091(3) Uani 0.560(9) 1 d D U P C 2
H87A H -0.051025 0.734507 0.317411 0.109 Uiso 0.560(9) 1 calc R U P C 2
H87B H 0.069630 0.808981 0.304203 0.109 Uiso 0.560(9) 1 calc R U P C 2
C88 C -0.0001(11) 0.6843(11) 0.2223(6) 0.105(4) Uani 0.560(9) 1 d D U P C 2
H88A H 0.000619 0.725425 0.195933 0.126 Uiso 0.560(9) 1 calc R U P C 2
H88B H -0.084585 0.634712 0.212032 0.126 Uiso 0.560(9) 1 calc R U P C 2
C89 C 0.0901(13) 0.6387(11) 0.1974(5) 0.119(4) Uani 0.560(9) 1 d D U P C 2
H89A H 0.151215 0.676938 0.175213 0.143 Uiso 0.560(9) 1 calc R U P C 2
H89B H 0.044829 0.575465 0.160621 0.143 Uiso 0.560(9) 1 calc R U P C 2
C90 C 0.1597(12) 0.6270(8) 0.2540(5) 0.109(3) Uani 0.560(9) 1 d D U P C 2
H90A H 0.219164 0.597825 0.233572 0.130 Uiso 0.560(9) 1 calc R U P C 2
H90B H 0.100875 0.585365 0.274934 0.130 Uiso 0.560(9) 1 calc R U P C 2
C91 C 0.1028(17) -0.0726(10) 0.0386(8) 0.090(4) Uani 0.382(12) 1 d D U P B 2
H91A H 0.138405 -0.045049 0.003405 0.108 Uiso 0.382(12) 1 calc R U P B 2
H91B H 0.013792 -0.082340 0.036597 0.108 Uiso 0.382(12) 1 calc R U P B 2
C92 C 0.1196(16) -0.1653(8) 0.0253(6) 0.096(5) Uani 0.382(12) 1 d D U P B 2
H92A H 0.046649 -0.219953 -0.005441 0.116 Uiso 0.382(12) 1 calc R U P B 2
H92B H 0.194948 -0.165624 0.003053 0.116 Uiso 0.382(12) 1 calc R U P B 2
C93 C 0.132(3) -0.1679(11) 0.0975(8) 0.104(7) Uani 0.382(12) 1 d D U P B 2
H93A H 0.050077 -0.199128 0.109654 0.124 Uiso 0.382(12) 1 calc R U P B 2
H93B H 0.185512 -0.202783 0.100231 0.124 Uiso 0.382(12) 1 calc R U P B 2
C94 C 0.191(3) -0.0666(12) 0.1462(10) 0.110(7) Uani 0.382(12) 1 d D U P B 2
H94A H 0.153142 -0.056204 0.190111 0.132 Uiso 0.382(12) 1 calc R U P B 2
H94B H 0.281282 -0.048286 0.158477 0.132 Uiso 0.382(12) 1 calc R U P B 2
C95 C 0.3310(13) 0.1633(14) 0.0399(8) 0.078(4) Uani 0.494(14) 1 d D U P F 2
H95 H 0.305822 0.115322 0.062758 0.094 Uiso 0.494(14) 1 calc R U P F 2
C96 C 0.3018(14) 0.1084(10) -0.0394(6) 0.096(4) Uani 0.494(14) 1 d D U P F 2
H96A H 0.324383 0.153532 -0.064093 0.115 Uiso 0.494(14) 1 calc R U P F 2
H96B H 0.211527 0.070541 -0.052432 0.115 Uiso 0.494(14) 1 calc R U P F 2
C97 C 0.3727(14) 0.0426(12) -0.0632(8) 0.100(5) Uani 0.494(14) 1 d D U P F 2
H97A H 0.345707 -0.005949 -0.041577 0.120 Uiso 0.494(14) 1 calc R U P F 2
H97B H 0.354683 0.009833 -0.115080 0.120 Uiso 0.494(14) 1 calc R U P F 2
C98 C 0.5105(14) 0.1000(11) -0.0411(7) 0.100(4) Uani 0.494(14) 1 d D U P F 2
H98A H 0.537594 0.145166 -0.065697 0.120 Uiso 0.494(14) 1 calc R U P F 2
H98B H 0.555932 0.057054 -0.055697 0.120 Uiso 0.494(14) 1 calc R U P F 2
C99 C 0.5436(11) 0.1549(9) 0.0386(7) 0.095(3) Uani 0.494(14) 1 d D U P F 2
H99A H 0.524144 0.109954 0.063358 0.114 Uiso 0.494(14) 1 calc R U P F 2
H99B H 0.633684 0.193923 0.050429 0.114 Uiso 0.494(14) 1 calc R U P F 2
C100 C 0.4703(11) 0.2187(8) 0.0628(8) 0.094(4) Uani 0.494(14) 1 d D U P F 2
H10C H 0.487159 0.249634 0.114840 0.112 Uiso 0.494(14) 1 calc R U P F 2
H10D H 0.498467 0.268986 0.042873 0.112 Uiso 0.494(14) 1 calc R U P F 2
C101 C 0.2266(16) 0.4374(13) 0.0380(16) 0.106(5) Uani 0.35(2) 1 d D U P G 2
H101 H 0.241730 0.409501 -0.011465 0.127 Uiso 0.35(2) 1 calc R U P G 2
C102 C 0.3560(14) 0.5094(15) 0.0641(15) 0.095(5) Uani 0.35(2) 1 d D U P G 2
H10I H 0.414126 0.476257 0.052140 0.114 Uiso 0.35(2) 1 calc R U P G 2
H10J H 0.365512 0.537931 0.116202 0.114 Uiso 0.35(2) 1 calc R U P G 2
C103 C 0.3944(12) 0.5885(14) 0.0358(15) 0.099(5) Uani 0.35(2) 1 d D U P G 2
H10K H 0.465034 0.642803 0.068827 0.119 Uiso 0.35(2) 1 calc R U P G 2
H10L H 0.424235 0.566520 -0.009870 0.119 Uiso 0.35(2) 1 calc R U P G 2
C104 C 0.2950(17) 0.6222(11) 0.0253(15) 0.108(5) Uani 0.35(2) 1 d D U P G 2
H10Q H 0.323937 0.664970 -0.001150 0.130 Uiso 0.35(2) 1 calc R U P G 2
H10R H 0.279984 0.659215 0.071858 0.130 Uiso 0.35(2) 1 calc R U P G 2
C105 C 0.1715(13) 0.5406(18) -0.0152(17) 0.112(5) Uani 0.35(2) 1 d D U P G 2
H10M H 0.106575 0.566551 -0.015755 0.134 Uiso 0.35(2) 1 calc R U P G 2
H10N H 0.182277 0.510200 -0.064577 0.134 Uiso 0.35(2) 1 calc R U P G 2
C106 C 0.1297(12) 0.4668(17) 0.0190(18) 0.110(5) Uani 0.35(2) 1 d D U P G 2
H10O H 0.095341 0.492417 0.062241 0.132 Uiso 0.35(2) 1 calc R U P G 2
H10P H 0.061491 0.409943 -0.013719 0.132 Uiso 0.35(2) 1 calc R U P G 2
C107 C 0.0244(12) 0.2789(10) 0.1965(10) 0.070(4) Uani 0.414(8) 1 d D U P H 2
H107 H 0.056670 0.252364 0.226539 0.084 Uiso 0.414(8) 1 calc R U P H 2
C108 C 0.0267(11) 0.3763(7) 0.2441(6) 0.088(3) Uani 0.414(8) 1 d D U P H 2
H10E H 0.113091 0.419738 0.265357 0.106 Uiso 0.414(8) 1 calc R U P H 2
H10F H -0.005946 0.403887 0.215656 0.106 Uiso 0.414(8) 1 calc R U P H 2
C109 C -0.0530(12) 0.3651(9) 0.3021(6) 0.097(4) Uani 0.414(8) 1 d D U P H 2
H10G H -0.051711 0.427874 0.332387 0.116 Uiso 0.414(8) 1 calc R U P H 2
H10H H -0.016721 0.341094 0.331913 0.116 Uiso 0.414(8) 1 calc R U P H 2
C110 C -0.1876(13) 0.2973(10) 0.2726(9) 0.092(5) Uani 0.414(8) 1 d D U P H 2
H11G H -0.233481 0.288176 0.311937 0.111 Uiso 0.414(8) 1 calc R U P H 2
H11H H -0.227769 0.325413 0.248383 0.111 Uiso 0.414(8) 1 calc R U P H 2
C111 C -0.1943(11) 0.2016(7) 0.2209(6) 0.087(3) Uani 0.414(8) 1 d D U P H 2
H11C H -0.169231 0.168058 0.247056 0.104 Uiso 0.414(8) 1 calc R U P H 2
H11D H -0.281024 0.162627 0.197755 0.104 Uiso 0.414(8) 1 calc R U P H 2
C112 C -0.1106(9) 0.2124(8) 0.1650(5) 0.080(3) Uani 0.414(8) 1 d D U P H 2
H11E H -0.143301 0.237366 0.134479 0.096 Uiso 0.414(8) 1 calc R U P H 2
H11F H -0.112388 0.149354 0.135042 0.096 Uiso 0.414(8) 1 calc R U P H 2
C113 C 0.3910(5) 0.4996(4) 0.2496(3) 0.1025(15) Uani 1 1 d D U . . .
H11I H 0.370110 0.513330 0.209005 0.154 Uiso 1 1 calc R U . . .
H11J H 0.386461 0.547931 0.293178 0.154 Uiso 1 1 calc R U . . .
H11K H 0.332177 0.437207 0.246147 0.154 Uiso 1 1 calc R U . . .
C114 C 0.5184(5) 0.5004(3) 0.2504(3) 0.0889(13) Uani 1 1 d D U . . .
C115 C 0.5524(5) 0.4472(4) 0.1899(3) 0.1026(16) Uani 1 1 d D U . . .
H115 H 0.494041 0.410968 0.148108 0.123 Uiso 1 1 calc R U . . .
C116 C 0.6720(6) 0.4474(5) 0.1910(4) 0.1219(19) Uani 1 1 d D U . . .
H116 H 0.694248 0.410192 0.149820 0.146 Uiso 1 1 calc R U . . .
C117 C 0.7561(7) 0.4990(5) 0.2490(4) 0.138(2) Uani 1 1 d D U . . .
H117 H 0.837238 0.498211 0.248422 0.166 Uiso 1 1 calc R U . . .
C118 C 0.7270(6) 0.5525(4) 0.3085(4) 0.127(2) Uani 1 1 d D U . . .
H118 H 0.787940 0.589676 0.349128 0.153 Uiso 1 1 calc R U . . .
C119 C 0.6066(5) 0.5531(4) 0.3101(3) 0.1059(17) Uani 1 1 d D U . . .
H119 H 0.585758 0.589666 0.352163 0.127 Uiso 1 1 calc R U . . .
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'
Br Br -0.2901 2.4595 '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'
O O 0.0106 0.0060 '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
O5 Mg1 O6 98.4(10) . . ?
O1 Mg1 O2 99.2(5) . . ?
O5 Mg1 C1 99.6(7) . . ?
O6 Mg1 C1 118.4(8) . . ?
O1 Mg1 C1 117.9(5) . . ?
O2 Mg1 C1 107.2(2) . . ?
O5 Mg1 Br1 106.5(10) . . ?
O6 Mg1 Br1 98.3(9) . . ?
O1 Mg1 Br1 96.5(6) . . ?
O2 Mg1 Br1 100.0(3) . . ?
C1 Mg1 Br1 130.76(13) . . ?
O4 Mg2 O3 99.4(4) . . ?
O3 Mg2 O7 95.8(6) . . ?
O4 Mg2 C33 118.0(5) . . ?
O3 Mg2 C33 105.68(15) . . ?
O7 Mg2 C33 118.4(7) . . ?
O4 Mg2 Br2 96.6(5) . . ?
O3 Mg2 Br2 101.13(10) . . ?
O7 Mg2 Br2 98.4(8) . . ?
C33 Mg2 Br2 131.02(13) . . ?
C28 O1 C25 108.1(10) . . ?
C28 O1 Mg1 122.4(8) . . ?
C25 O1 Mg1 121.4(12) . . ?
C32 O2 C29 109.5(6) . . ?
C32 O2 Mg1 120.2(5) . . ?
C29 O2 Mg1 129.4(7) . . ?
C57 O3 C60 107.1(4) . . ?
C57 O3 Mg2 123.7(3) . . ?
C60 O3 Mg2 128.4(3) . . ?
C61 O4 C64 106.1(10) . . ?
C61 O4 Mg2 123.7(8) . . ?
C64 O4 Mg2 123.0(11) . . ?
C68 O5 C65 107.9(16) . . ?
C68 O5 Mg1 123.4(15) . . ?
C65 O5 Mg1 120.8(16) . . ?
C69 O6 C72 109.9(16) . . ?
C69 O6 Mg1 119.1(17) . . ?
C72 O6 Mg1 124.5(15) . . ?
C94 O7 C91 111.0(15) . . ?
C94 O7 Mg2 119.2(15) . . ?
C91 O7 Mg2 122.5(13) . . ?
C2 C1 C6 115.6(4) . . ?
C2 C1 Mg1 123.2(3) . . ?
C6 C1 Mg1 120.7(3) . . ?
C7 C2 C3 123.4(9) . . ?
C7 C2 C1 115.2(9) . . ?
C3 C2 C1 121.4(5) . . ?
C3 C2 C85 117.4(6) . . ?
C1 C2 C85 121.2(6) . . ?
C4 C3 C2 122.2(4) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C5 C4 C3 116.6(4) . . ?
C5 C4 C13 132.4(8) . . ?
C3 C4 C13 110.6(8) . . ?
C5 C4 C79 115.3(5) . . ?
C3 C4 C79 128.0(5) . . ?
C4 C5 C6 123.1(5) . . ?
C4 C5 H5 118.5 . . ?
C6 C5 H5 118.5 . . ?
C5 C6 C1 121.1(4) . . ?
C5 C6 C73 120.8(11) . . ?
C1 C6 C73 117.6(10) . . ?
C5 C6 C19 115.1(9) . . ?
C1 C6 C19 123.6(9) . . ?
C2 C7 C8 131.4(9) . . ?
C2 C7 C12 118.1(8) . . ?
C8 C7 C12 109.7(9) . . ?
C2 C7 H7 92.9 . . ?
C8 C7 H7 92.9 . . ?
C12 C7 H7 92.9 . . ?
C7 C8 C9 125.9(9) . . ?
C7 C8 H8A 105.8 . . ?
C9 C8 H8A 105.8 . . ?
C7 C8 H8B 105.8 . . ?
C9 C8 H8B 105.8 . . ?
H8A C8 H8B 106.2 . . ?
C8 C9 C10 106.8(9) . . ?
C8 C9 H9A 110.4 . . ?
C10 C9 H9A 110.4 . . ?
C8 C9 H9B 110.4 . . ?
C10 C9 H9B 110.4 . . ?
H9A C9 H9B 108.6 . . ?
C11 C10 C9 93.4(9) . . ?
C11 C10 H10A 113.0 . . ?
C9 C10 H10A 113.0 . . ?
C11 C10 H10B 113.0 . . ?
C9 C10 H10B 113.0 . . ?
H10A C10 H10B 110.4 . . ?
C12 C11 C10 111.5(10) . . ?
C12 C11 H11A 109.3 . . ?
C10 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
C10 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
C7 C12 C11 117.2(8) . . ?
C7 C12 H12A 108.0 . . ?
C11 C12 H12A 108.0 . . ?
C7 C12 H12B 108.0 . . ?
C11 C12 H12B 108.0 . . ?
H12A C12 H12B 107.2 . . ?
C4 C13 C14 127.0(10) . . ?
C4 C13 C18 114.9(10) . . ?
C14 C13 C18 118.1(10) . . ?
C4 C13 H13 90.6 . . ?
C14 C13 H13 90.6 . . ?
C18 C13 H13 90.6 . . ?
C13 C14 C15 118.1(10) . . ?
C13 C14 H14A 107.8 . . ?
C15 C14 H14A 107.8 . . ?
C13 C14 H14B 107.8 . . ?
C15 C14 H14B 107.8 . . ?
H14A C14 H14B 107.1 . . ?
C14 C15 C16 112.0(11) . . ?
C14 C15 H15A 109.2 . . ?
C16 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C17 C16 C15 108.6(11) . . ?
C17 C16 H16A 110.0 . . ?
C15 C16 H16A 110.0 . . ?
C17 C16 H16B 110.0 . . ?
C15 C16 H16B 110.0 . . ?
H16A C16 H16B 108.3 . . ?
C18 C17 C16 114.1(11) . . ?
C18 C17 H17A 108.7 . . ?
C16 C17 H17A 108.7 . . ?
C18 C17 H17B 108.7 . . ?
C16 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
C13 C18 C17 119.0(11) . . ?
C13 C18 H18A 107.6 . . ?
C17 C18 H18A 107.6 . . ?
C13 C18 H18B 107.6 . . ?
C17 C18 H18B 107.6 . . ?
H18A C18 H18B 107.0 . . ?
C20 C19 C24 110.6(10) . . ?
C20 C19 C6 110.6(12) . . ?
C24 C19 C6 116.3(11) . . ?
C20 C19 H19 106.2 . . ?
C24 C19 H19 106.2 . . ?
C6 C19 H19 106.2 . . ?
C21 C20 C19 112.4(10) . . ?
C21 C20 H20A 109.1 . . ?
C19 C20 H20A 109.1 . . ?
C21 C20 H20B 109.1 . . ?
C19 C20 H20B 109.1 . . ?
H20A C20 H20B 107.8 . . ?
C22 C21 C20 110.6(10) . . ?
C22 C21 H21A 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C21 C22 C23 112.2(10) . . ?
C21 C22 H22A 109.2 . . ?
C23 C22 H22A 109.2 . . ?
C21 C22 H22B 109.2 . . ?
C23 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C24 C23 C22 109.8(9) . . ?
C24 C23 H23A 109.7 . . ?
C22 C23 H23A 109.7 . . ?
C24 C23 H23B 109.7 . . ?
C22 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
C23 C24 C19 111.9(9) . . ?
C23 C24 H24A 109.2 . . ?
C19 C24 H24A 109.2 . . ?
C23 C24 H24B 109.2 . . ?
C19 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
O1 C25 C26 105.3(8) . . ?
O1 C25 H25A 110.7 . . ?
C26 C25 H25A 110.7 . . ?
O1 C25 H25B 110.7 . . ?
C26 C25 H25B 110.7 . . ?
H25A C25 H25B 108.8 . . ?
C25 C26 C27 102.3(8) . . ?
C25 C26 H26A 111.3 . . ?
C27 C26 H26A 111.3 . . ?
C25 C26 H26B 111.3 . . ?
C27 C26 H26B 111.3 . . ?
H26A C26 H26B 109.2 . . ?
C26 C27 C28 99.9(8) . . ?
C26 C27 H27A 111.8 . . ?
C28 C27 H27A 111.8 . . ?
C26 C27 H27B 111.8 . . ?
C28 C27 H27B 111.8 . . ?
H27A C27 H27B 109.5 . . ?
O1 C28 C27 105.5(8) . . ?
O1 C28 H28A 110.6 . . ?
C27 C28 H28A 110.7 . . ?
O1 C28 H28B 110.6 . . ?
C27 C28 H28B 110.6 . . ?
H28A C28 H28B 108.8 . . ?
O2 C29 C30 105.9(6) . . ?
O2 C29 H29A 110.5 . . ?
C30 C29 H29A 110.5 . . ?
O2 C29 H29B 110.5 . . ?
C30 C29 H29B 110.5 . . ?
H29A C29 H29B 108.7 . . ?
C29 C30 C31 104.0(6) . . ?
C29 C30 H30A 111.0 . . ?
C31 C30 H30A 111.0 . . ?
C29 C30 H30B 111.0 . . ?
C31 C30 H30B 111.0 . . ?
H30A C30 H30B 109.0 . . ?
C30 C31 C32 104.3(6) . . ?
C30 C31 H31A 110.9 . . ?
C32 C31 H31A 110.9 . . ?
C30 C31 H31B 110.9 . . ?
C32 C31 H31B 110.9 . . ?
H31A C31 H31B 108.9 . . ?
O2 C32 C31 104.3(6) . . ?
O2 C32 H32A 110.9 . . ?
C31 C32 H32A 110.9 . . ?
O2 C32 H32B 110.9 . . ?
C31 C32 H32B 110.9 . . ?
H32A C32 H32B 108.9 . . ?
C34 C33 C38 115.6(4) . . ?
C34 C33 Mg2 121.1(3) . . ?
C38 C33 Mg2 122.8(3) . . ?
C35 C34 C33 121.6(4) . . ?
C35 C34 C39 119.3(10) . . ?
C33 C34 C39 118.7(9) . . ?
C35 C34 C95 115.2(9) . . ?
C33 C34 C95 123.1(9) . . ?
C36 C35 C34 123.0(5) . . ?
C36 C35 H35 118.5 . . ?
C34 C35 H35 118.5 . . ?
C35 C36 C37 116.2(4) . . ?
C35 C36 C101 132.0(12) . . ?
C37 C36 C101 111.7(13) . . ?
C35 C36 C45 116.1(5) . . ?
C37 C36 C45 127.7(5) . . ?
C36 C37 C38 122.6(4) . . ?
C36 C37 H37 118.7 . . ?
C38 C37 H37 118.7 . . ?
C37 C38 C33 121.1(4) . . ?
C37 C38 C51 118.9(7) . . ?
C33 C38 C51 119.5(7) . . ?
C37 C38 C107 120.0(7) . . ?
C33 C38 C107 117.7(7) . . ?
C34 C39 C44 112.0(14) . . ?
C34 C39 C40 114.0(13) . . ?
C44 C39 C40 110.1(10) . . ?
C34 C39 H39 106.7 . . ?
C44 C39 H39 106.7 . . ?
C40 C39 H39 106.7 . . ?
C39 C40 C41 113.7(10) . . ?
C39 C40 H40A 108.8 . . ?
C41 C40 H40A 108.8 . . ?
C39 C40 H40B 108.8 . . ?
C41 C40 H40B 108.8 . . ?
H40A C40 H40B 107.7 . . ?
C42 C41 C40 109.3(8) . . ?
C42 C41 H41A 109.8 . . ?
C40 C41 H41A 109.8 . . ?
C42 C41 H41B 109.8 . . ?
C40 C41 H41B 109.8 . . ?
H41A C41 H41B 108.3 . . ?
C43 C42 C41 111.5(10) . . ?
C43 C42 H42A 109.3 . . ?
C41 C42 H42A 109.3 . . ?
C43 C42 H42B 109.3 . . ?
C41 C42 H42B 109.3 . . ?
H42A C42 H42B 108.0 . . ?
C42 C43 C44 110.1(10) . . ?
C42 C43 H43A 109.6 . . ?
C44 C43 H43A 109.6 . . ?
C42 C43 H43B 109.6 . . ?
C44 C43 H43B 109.6 . . ?
H43A C43 H43B 108.2 . . ?
C43 C44 C39 111.9(10) . . ?
C43 C44 H44A 109.2 . . ?
C39 C44 H44A 109.2 . . ?
C43 C44 H44B 109.2 . . ?
C39 C44 H44B 109.2 . . ?
H44A C44 H44B 107.9 . . ?
C46 C45 C50 113.9(7) . . ?
C46 C45 C36 110.2(8) . . ?
C50 C45 C36 112.8(7) . . ?
C46 C45 H45 106.4 . . ?
C50 C45 H45 106.4 . . ?
C36 C45 H45 106.4 . . ?
C45 C46 C47 112.0(8) . . ?
C45 C46 H46A 109.2 . . ?
C47 C46 H46A 109.2 . . ?
C45 C46 H46B 109.2 . . ?
C47 C46 H46B 109.2 . . ?
H46A C46 H46B 107.9 . . ?
C48 C47 C46 114.7(7) . . ?
C48 C47 H47A 108.6 . . ?
C46 C47 H47A 108.6 . . ?
C48 C47 H47B 108.6 . . ?
C46 C47 H47B 108.6 . . ?
H47A C47 H47B 107.6 . . ?
C47 C48 C49 108.8(8) . . ?
C47 C48 H48A 109.9 . . ?
C49 C48 H48A 109.9 . . ?
C47 C48 H48B 109.9 . . ?
C49 C48 H48B 109.9 . . ?
H48A C48 H48B 108.3 . . ?
C50 C49 C48 112.4(8) . . ?
C50 C49 H49A 109.1 . . ?
C48 C49 H49A 109.1 . . ?
C50 C49 H49B 109.1 . . ?
C48 C49 H49B 109.1 . . ?
H49A C49 H49B 107.9 . . ?
C45 C50 C49 113.8(8) . . ?
C45 C50 H50A 108.8 . . ?
C49 C50 H50A 108.8 . . ?
C45 C50 H50B 108.8 . . ?
C49 C50 H50B 108.8 . . ?
H50A C50 H50B 107.7 . . ?
C38 C51 C56 119.1(10) . . ?
C38 C51 C52 106.9(8) . . ?
C56 C51 C52 109.7(8) . . ?
C38 C51 H51 106.8 . . ?
C56 C51 H51 106.8 . . ?
C52 C51 H51 106.8 . . ?
C54 C52 C51 111.8(8) . . ?
C54 C52 H52A 109.2 . . ?
C51 C52 H52A 109.2 . . ?
C54 C52 H52B 109.2 . . ?
C51 C52 H52B 109.2 . . ?
H52A C52 H52B 107.9 . . ?
C54 C53 C55 111.1(8) . . ?
C54 C53 H53A 109.4 . . ?
C55 C53 H53A 109.4 . . ?
C54 C53 H53B 109.4 . . ?
C55 C53 H53B 109.4 . . ?
H53A C53 H53B 108.0 . . ?
C53 C54 C52 111.1(9) . . ?
C53 C54 H54A 109.4 . . ?
C52 C54 H54A 109.4 . . ?
C53 C54 H54B 109.4 . . ?
C52 C54 H54B 109.4 . . ?
H54A C54 H54B 108.0 . . ?
C53 C55 C56 110.3(8) . . ?
C53 C55 H55A 109.6 . . ?
C56 C55 H55A 109.6 . . ?
C53 C55 H55B 109.6 . . ?
C56 C55 H55B 109.6 . . ?
H55A C55 H55B 108.1 . . ?
C51 C56 C55 111.5(8) . . ?
C51 C56 H56A 109.3 . . ?
C55 C56 H56A 109.3 . . ?
C51 C56 H56B 109.3 . . ?
C55 C56 H56B 109.3 . . ?
H56A C56 H56B 108.0 . . ?
O3 C57 C58 106.5(5) . . ?
O3 C57 H57A 110.4 . . ?
C58 C57 H57A 110.4 . . ?
O3 C57 H57B 110.4 . . ?
C58 C57 H57B 110.4 . . ?
H57A C57 H57B 108.6 . . ?
C59 C58 C57 99.4(4) . . ?
C59 C58 H58A 111.9 . . ?
C57 C58 H58A 111.9 . . ?
C59 C58 H58B 111.9 . . ?
C57 C58 H58B 111.9 . . ?
H58A C58 H58B 109.6 . . ?
C58 C59 C60 101.8(4) . . ?
C58 C59 H59A 111.4 . . ?
C60 C59 H59A 111.4 . . ?
C58 C59 H59B 111.4 . . ?
C60 C59 H59B 111.4 . . ?
H59A C59 H59B 109.3 . . ?
O3 C60 C59 105.7(4) . . ?
O3 C60 H60A 110.6 . . ?
C59 C60 H60A 110.6 . . ?
O3 C60 H60B 110.6 . . ?
C59 C60 H60B 110.6 . . ?
H60A C60 H60B 108.7 . . ?
O4 C61 C62 106.8(9) . . ?
O4 C61 H61A 110.4 . . ?
C62 C61 H61A 110.4 . . ?
O4 C61 H61B 110.4 . . ?
C62 C61 H61B 110.4 . . ?
H61A C61 H61B 108.6 . . ?
C61 C62 C63 100.9(8) . . ?
C61 C62 H62A 111.6 . . ?
C63 C62 H62A 111.6 . . ?
C61 C62 H62B 111.6 . . ?
C63 C62 H62B 111.6 . . ?
H62A C62 H62B 109.4 . . ?
C64 C63 C62 101.1(7) . . ?
C64 C63 H63A 111.6 . . ?
C62 C63 H63A 111.6 . . ?
C64 C63 H63B 111.6 . . ?
C62 C63 H63B 111.6 . . ?
H63A C63 H63B 109.4 . . ?
O4 C64 C63 106.7(8) . . ?
O4 C64 H64A 110.4 . . ?
C63 C64 H64A 110.4 . . ?
O4 C64 H64B 110.4 . . ?
C63 C64 H64B 110.4 . . ?
H64A C64 H64B 108.6 . . ?
O5 C65 C66 107.7(14) . . ?
O5 C65 H65A 110.2 . . ?
C66 C65 H65A 110.2 . . ?
O5 C65 H65B 110.2 . . ?
C66 C65 H65B 110.2 . . ?
H65A C65 H65B 108.5 . . ?
C67 C66 C65 105.9(11) . . ?
C67 C66 H66A 110.5 . . ?
C65 C66 H66A 110.5 . . ?
C67 C66 H66B 110.5 . . ?
C65 C66 H66B 110.5 . . ?
H66A C66 H66B 108.7 . . ?
C68 C67 C66 106.1(11) . . ?
C68 C67 H67A 110.5 . . ?
C66 C67 H67A 110.5 . . ?
C68 C67 H67B 110.5 . . ?
C66 C67 H67B 110.5 . . ?
H67A C67 H67B 108.7 . . ?
O5 C68 C67 108.5(14) . . ?
O5 C68 H68A 110.0 . . ?
C67 C68 H68A 110.0 . . ?
O5 C68 H68B 110.0 . . ?
C67 C68 H68B 110.0 . . ?
H68A C68 H68B 108.4 . . ?
O6 C69 C70 106.2(14) . . ?
O6 C69 H69A 110.5 . . ?
C70 C69 H69A 110.5 . . ?
O6 C69 H69B 110.5 . . ?
C70 C69 H69B 110.5 . . ?
H69A C69 H69B 108.7 . . ?
C71 C70 C69 104.2(11) . . ?
C71 C70 H70A 110.9 . . ?
C69 C70 H70A 110.9 . . ?
C71 C70 H70B 110.9 . . ?
C69 C70 H70B 110.9 . . ?
H70A C70 H70B 108.9 . . ?
C70 C71 C72 102.1(10) . . ?
C70 C71 H71A 111.3 . . ?
C72 C71 H71A 111.3 . . ?
C70 C71 H71B 111.3 . . ?
C72 C71 H71B 111.3 . . ?
H71A C71 H71B 109.2 . . ?
O6 C72 C71 106.4(13) . . ?
O6 C72 H72A 110.5 . . ?
C71 C72 H72A 110.5 . . ?
O6 C72 H72B 110.5 . . ?
C71 C72 H72B 110.5 . . ?
H72A C72 H72B 108.6 . . ?
C6 C73 C74 110.6(14) . . ?
C6 C73 C78 114.3(14) . . ?
C74 C73 C78 110.6(11) . . ?
C6 C73 H73 107.0 . . ?
C74 C73 H73 107.0 . . ?
C78 C73 H73 107.0 . . ?
C75 C74 C73 111.8(11) . . ?
C75 C74 H74A 109.3 . . ?
C73 C74 H74A 109.3 . . ?
C75 C74 H74B 109.3 . . ?
C73 C74 H74B 109.3 . . ?
H74A C74 H74B 107.9 . . ?
C74 C75 C76 110.8(11) . . ?
C74 C75 H75A 109.5 . . ?
C76 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C76 C75 H75B 109.5 . . ?
H75A C75 H75B 108.1 . . ?
C77 C76 C75 110.3(11) . . ?
C77 C76 H76A 109.6 . . ?
C75 C76 H76A 109.6 . . ?
C77 C76 H76B 109.6 . . ?
C75 C76 H76B 109.6 . . ?
H76A C76 H76B 108.1 . . ?
C76 C77 C78 110.4(9) . . ?
C76 C77 H77A 109.6 . . ?
C78 C77 H77A 109.6 . . ?
C76 C77 H77B 109.6 . . ?
C78 C77 H77B 109.6 . . ?
H77A C77 H77B 108.1 . . ?
C73 C78 C77 113.1(11) . . ?
C73 C78 H78A 109.0 . . ?
C77 C78 H78A 109.0 . . ?
C73 C78 H78B 109.0 . . ?
C77 C78 H78B 109.0 . . ?
H78A C78 H78B 107.8 . . ?
C80 C79 C84 110.3(9) . . ?
C80 C79 C4 104.4(8) . . ?
C84 C79 C4 109.8(8) . . ?
C80 C79 H79 110.7 . . ?
C84 C79 H79 110.7 . . ?
C4 C79 H79 110.7 . . ?
C79 C80 C81 111.8(9) . . ?
C79 C80 H80A 109.3 . . ?
C81 C80 H80A 109.3 . . ?
C79 C80 H80B 109.3 . . ?
C81 C80 H80B 109.3 . . ?
H80A C80 H80B 107.9 . . ?
C82 C81 C80 112.2(9) . . ?
C82 C81 H81A 109.2 . . ?
C80 C81 H81A 109.2 . . ?
C82 C81 H81B 109.2 . . ?
C80 C81 H81B 109.2 . . ?
H81A C81 H81B 107.9 . . ?
C81 C82 C83 114.2(11) . . ?
C81 C82 H82A 108.7 . . ?
C83 C82 H82A 108.7 . . ?
C81 C82 H82B 108.7 . . ?
C83 C82 H82B 108.7 . . ?
H82A C82 H82B 107.6 . . ?
C84 C83 C82 112.7(10) . . ?
C84 C83 H83A 109.1 . . ?
C82 C83 H83A 109.1 . . ?
C84 C83 H83B 109.1 . . ?
C82 C83 H83B 109.1 . . ?
H83A C83 H83B 107.8 . . ?
C83 C84 C79 108.1(10) . . ?
C83 C84 H84A 110.1 . . ?
C79 C84 H84A 110.1 . . ?
C83 C84 H84B 110.1 . . ?
C79 C84 H84B 110.1 . . ?
H84A C84 H84B 108.4 . . ?
C90 C85 C86 91.5(8) . . ?
C90 C85 C2 111.2(10) . . ?
C86 C85 C2 106.1(9) . . ?
C90 C85 H85 115.1 . . ?
C86 C85 H85 115.1 . . ?
C2 C85 H85 115.1 . . ?
C87 C86 C85 105.4(8) . . ?
C87 C86 H86A 110.7 . . ?
C85 C86 H86A 110.7 . . ?
C87 C86 H86B 110.7 . . ?
C85 C86 H86B 110.7 . . ?
H86A C86 H86B 108.8 . . ?
C88 C87 C86 120.4(8) . . ?
C88 C87 H87A 107.2 . . ?
C86 C87 H87A 107.2 . . ?
C88 C87 H87B 107.2 . . ?
C86 C87 H87B 107.2 . . ?
H87A C87 H87B 106.9 . . ?
C87 C88 C89 112.2(8) . . ?
C87 C88 H88A 109.2 . . ?
C89 C88 H88A 109.2 . . ?
C87 C88 H88B 109.2 . . ?
C89 C88 H88B 109.2 . . ?
H88A C88 H88B 107.9 . . ?
C88 C89 C90 115.1(9) . . ?
C88 C89 H89A 108.5 . . ?
C90 C89 H89A 108.5 . . ?
C88 C89 H89B 108.5 . . ?
C90 C89 H89B 108.5 . . ?
H89A C89 H89B 107.5 . . ?
C89 C90 C85 108.2(10) . . ?
C89 C90 H90A 110.1 . . ?
C85 C90 H90A 110.1 . . ?
C89 C90 H90B 110.1 . . ?
C85 C90 H90B 110.1 . . ?
H90A C90 H90B 108.4 . . ?
O7 C91 C92 104.4(11) . . ?
O7 C91 H91A 110.9 . . ?
C92 C91 H91A 110.9 . . ?
O7 C91 H91B 110.9 . . ?
C92 C91 H91B 110.9 . . ?
H91A C91 H91B 108.9 . . ?
C93 C92 C91 103.5(10) . . ?
C93 C92 H92A 111.1 . . ?
C91 C92 H92A 111.1 . . ?
C93 C92 H92B 111.1 . . ?
C91 C92 H92B 111.1 . . ?
H92A C92 H92B 109.0 . . ?
C94 C93 C92 105.4(10) . . ?
C94 C93 H93A 110.7 . . ?
C92 C93 H93A 110.7 . . ?
C94 C93 H93B 110.7 . . ?
C92 C93 H93B 110.7 . . ?
H93A C93 H93B 108.8 . . ?
O7 C94 C93 106.0(13) . . ?
O7 C94 H94A 110.5 . . ?
C93 C94 H94A 110.5 . . ?
O7 C94 H94B 110.5 . . ?
C93 C94 H94B 110.5 . . ?
H94A C94 H94B 108.7 . . ?
C96 C95 C100 111.0(11) . . ?
C96 C95 C34 109.8(13) . . ?
C100 C95 C34 115.5(12) . . ?
C96 C95 H95 106.7 . . ?
C100 C95 H95 106.7 . . ?
C34 C95 H95 106.7 . . ?
C95 C96 C97 111.5(10) . . ?
C95 C96 H96A 109.3 . . ?
C97 C96 H96A 109.3 . . ?
C95 C96 H96B 109.3 . . ?
C97 C96 H96B 109.3 . . ?
H96A C96 H96B 108.0 . . ?
C98 C97 C96 109.3(10) . . ?
C98 C97 H97A 109.8 . . ?
C96 C97 H97A 109.8 . . ?
C98 C97 H97B 109.8 . . ?
C96 C97 H97B 109.8 . . ?
H97A C97 H97B 108.3 . . ?
C97 C98 C99 112.3(10) . . ?
C97 C98 H98A 109.2 . . ?
C99 C98 H98A 109.2 . . ?
C97 C98 H98B 109.2 . . ?
C99 C98 H98B 109.2 . . ?
H98A C98 H98B 107.9 . . ?
C100 C99 C98 110.1(9) . . ?
C100 C99 H99A 109.6 . . ?
C98 C99 H99A 109.6 . . ?
C100 C99 H99B 109.6 . . ?
C98 C99 H99B 109.6 . . ?
H99A C99 H99B 108.2 . . ?
C95 C100 C99 111.8(10) . . ?
C95 C100 H10C 109.3 . . ?
C99 C100 H10C 109.3 . . ?
C95 C100 H10D 109.3 . . ?
C99 C100 H10D 109.3 . . ?
H10C C100 H10D 107.9 . . ?
C36 C101 C106 128.2(12) . . ?
C36 C101 C102 110.3(12) . . ?
C106 C101 C102 118.9(10) . . ?
C36 C101 H101 95.3 . . ?
C106 C101 H101 95.3 . . ?
C102 C101 H101 95.3 . . ?
C101 C102 C103 116.0(9) . . ?
C101 C102 H10I 108.3 . . ?
C103 C102 H10I 108.3 . . ?
C101 C102 H10J 108.3 . . ?
C103 C102 H10J 108.3 . . ?
H10I C102 H10J 107.4 . . ?
C104 C103 C102 115.1(10) . . ?
C104 C103 H10K 108.5 . . ?
C102 C103 H10K 108.5 . . ?
C104 C103 H10L 108.5 . . ?
C102 C103 H10L 108.5 . . ?
H10K C103 H10L 107.5 . . ?
C103 C104 C105 113.1(10) . . ?
C103 C104 H10Q 109.0 . . ?
C105 C104 H10Q 109.0 . . ?
C103 C104 H10R 109.0 . . ?
C105 C104 H10R 109.0 . . ?
H10Q C104 H10R 107.8 . . ?
C106 C105 C104 111.2(10) . . ?
C106 C105 H10M 109.4 . . ?
C104 C105 H10M 109.4 . . ?
C106 C105 H10N 109.4 . . ?
C104 C105 H10N 109.4 . . ?
H10M C105 H10N 108.0 . . ?
C101 C106 C105 115.6(11) . . ?
C101 C106 H10O 108.4 . . ?
C105 C106 H10O 108.4 . . ?
C101 C106 H10P 108.4 . . ?
C105 C106 H10P 108.4 . . ?
H10O C106 H10P 107.4 . . ?
C112 C107 C108 108.9(9) . . ?
C112 C107 C38 106.5(10) . . ?
C108 C107 C38 116.7(12) . . ?
C112 C107 H107 108.2 . . ?
C108 C107 H107 108.2 . . ?
C38 C107 H107 108.2 . . ?
C109 C108 C107 109.4(10) . . ?
C109 C108 H10E 109.8 . . ?
C107 C108 H10E 109.8 . . ?
C109 C108 H10F 109.8 . . ?
C107 C108 H10F 109.8 . . ?
H10E C108 H10F 108.2 . . ?
C108 C109 C110 112.4(10) . . ?
C108 C109 H10G 109.1 . . ?
C110 C109 H10G 109.1 . . ?
C108 C109 H10H 109.1 . . ?
C110 C109 H10H 109.1 . . ?
H10G C109 H10H 107.9 . . ?
C111 C110 C109 111.2(10) . . ?
C111 C110 H11G 109.4 . . ?
C109 C110 H11G 109.4 . . ?
C111 C110 H11H 109.4 . . ?
C109 C110 H11H 109.4 . . ?
H11G C110 H11H 108.0 . . ?
C112 C111 C110 111.7(9) . . ?
C112 C111 H11C 109.3 . . ?
C110 C111 H11C 109.3 . . ?
C112 C111 H11D 109.3 . . ?
C110 C111 H11D 109.3 . . ?
H11C C111 H11D 107.9 . . ?
C111 C112 C107 112.8(10) . . ?
C111 C112 H11E 109.0 . . ?
C107 C112 H11E 109.0 . . ?
C111 C112 H11F 109.0 . . ?
C107 C112 H11F 109.0 . . ?
H11E C112 H11F 107.8 . . ?
C114 C113 H11I 109.5 . . ?
C114 C113 H11J 109.5 . . ?
H11I C113 H11J 109.5 . . ?
C114 C113 H11K 109.5 . . ?
H11I C113 H11K 109.5 . . ?
H11J C113 H11K 109.5 . . ?
C119 C114 C115 118.3(5) . . ?
C119 C114 C113 121.8(5) . . ?
C115 C114 C113 119.9(5) . . ?
C116 C115 C114 119.9(6) . . ?
C116 C115 H115 120.1 . . ?
C114 C115 H115 120.1 . . ?
C117 C116 C115 121.0(7) . . ?
C117 C116 H116 119.5 . . ?
C115 C116 H116 119.5 . . ?
C116 C117 C118 120.8(7) . . ?
C116 C117 H117 119.6 . . ?
C118 C117 H117 119.6 . . ?
C117 C118 C119 120.0(7) . . ?
C117 C118 H118 120.0 . . ?
C119 C118 H118 120.0 . . ?
C114 C119 C118 120.0(6) . . ?
C114 C119 H119 120.0 . . ?
C118 C119 H119 120.0 . . ?
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
Br1 Mg1 2.4719(15) . ?
Br2 Mg2 2.4737(16) . ?
Mg1 O5 2.01(3) . ?
Mg1 O6 2.03(3) . ?
Mg1 O1 2.036(15) . ?
Mg1 O2 2.037(8) . ?
Mg1 C1 2.166(4) . ?
Mg2 O4 2.002(15) . ?
Mg2 O3 2.031(3) . ?
Mg2 O7 2.08(2) . ?
Mg2 C33 2.163(4) . ?
O1 C28 1.440(11) . ?
O1 C25 1.442(11) . ?
O2 C32 1.464(9) . ?
O2 C29 1.465(8) . ?
O3 C57 1.424(6) . ?
O3 C60 1.472(6) . ?
O4 C61 1.448(11) . ?
O4 C64 1.451(11) . ?
O5 C68 1.441(15) . ?
O5 C65 1.454(15) . ?
O6 C69 1.436(14) . ?
O6 C72 1.438(14) . ?
O7 C94 1.441(14) . ?
O7 C91 1.443(14) . ?
C1 C2 1.413(6) . ?
C1 C6 1.415(6) . ?
C2 C7 1.363(14) . ?
C2 C3 1.398(6) . ?
C2 C85 1.658(14) . ?
C3 C4 1.382(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.376(7) . ?
C4 C13 1.452(14) . ?
C4 C79 1.567(10) . ?
C5 C6 1.389(6) . ?
C5 H5 0.9500 . ?
C6 C73 1.52(2) . ?
C6 C19 1.558(18) . ?
C7 C8 1.456(10) . ?
C7 C12 1.472(10) . ?
C7 H7 1.0000 . ?
C8 C9 1.481(10) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.530(11) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.526(11) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.514(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.488(11) . ?
C13 C18 1.494(11) . ?
C13 H13 1.0000 . ?
C14 C15 1.509(11) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.544(11) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.522(11) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.507(11) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.521(11) . ?
C19 C24 1.530(10) . ?
C19 H19 1.0000 . ?
C20 C21 1.521(11) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.514(11) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.531(10) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.529(10) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.486(11) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.497(11) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.510(10) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.496(9) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.497(9) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.501(9) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.409(6) . ?
C33 C38 1.414(6) . ?
C34 C35 1.395(6) . ?
C34 C39 1.50(2) . ?
C34 C95 1.575(19) . ?
C35 C36 1.375(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.389(7) . ?
C36 C101 1.398(15) . ?
C36 C45 1.573(11) . ?
C37 C38 1.401(6) . ?
C37 H37 0.9500 . ?
C38 C51 1.462(14) . ?
C38 C107 1.632(18) . ?
C39 C44 1.526(10) . ?
C39 C40 1.527(10) . ?
C39 H39 1.0000 . ?
C40 C41 1.534(9) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.531(10) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.520(11) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.522(10) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.470(9) . ?
C45 C50 1.501(10) . ?
C45 H45 1.0000 . ?
C46 C47 1.518(9) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.509(9) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.533(10) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.520(9) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C56 1.532(10) . ?
C51 C52 1.538(9) . ?
C51 H51 1.0000 . ?
C52 C54 1.535(9) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.524(10) . ?
C53 C55 1.529(10) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.542(9) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.526(7) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.505(6) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.506(7) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.492(10) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.498(11) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.486(11) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.509(13) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.506(14) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.506(13) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.512(13) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.507(13) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.522(12) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.528(10) . ?
C73 C78 1.529(11) . ?
C73 H73 1.0000 . ?
C74 C75 1.524(11) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.530(11) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 C77 1.530(11) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78 1.530(10) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C80 1.517(10) . ?
C79 C84 1.542(10) . ?
C79 H79 1.0000 . ?
C80 C81 1.529(10) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.498(11) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.525(11) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.523(10) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C90 1.555(11) . ?
C85 C86 1.581(10) . ?
C85 H85 1.0000 . ?
C86 C87 1.519(9) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 C88 1.485(10) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 C89 1.487(10) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.511(10) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C92 1.522(12) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 C93 1.497(12) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.496(12) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 C96 1.523(11) . ?
C95 C100 1.525(11) . ?
C95 H95 1.0000 . ?
C96 C97 1.530(11) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 C98 1.513(11) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 C99 1.530(11) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 C100 1.528(10) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 H10C 0.9900 . ?
C100 H10D 0.9900 . ?
C101 C106 1.471(11) . ?
C101 C102 1.495(10) . ?
C101 H101 1.0000 . ?
C102 C103 1.515(10) . ?
C102 H10I 0.9900 . ?
C102 H10J 0.9900 . ?
C103 C104 1.490(11) . ?
C103 H10K 0.9900 . ?
C103 H10L 0.9900 . ?
C104 C105 1.546(11) . ?
C104 H10Q 0.9900 . ?
C104 H10R 0.9900 . ?
C105 C106 1.526(11) . ?
C105 H10M 0.9900 . ?
C105 H10N 0.9900 . ?
C106 H10O 0.9900 . ?
C106 H10P 0.9900 . ?
C107 C112 1.535(11) . ?
C107 C108 1.539(11) . ?
C107 H107 1.0000 . ?
C108 C109 1.528(11) . ?
C108 H10E 0.9900 . ?
C108 H10F 0.9900 . ?
C109 C110 1.530(11) . ?
C109 H10G 0.9900 . ?
C109 H10H 0.9900 . ?
C110 C111 1.526(11) . ?
C110 H11G 0.9900 . ?
C110 H11H 0.9900 . ?
C111 C112 1.519(10) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C112 H11E 0.9900 . ?
C112 H11F 0.9900 . ?
C113 C114 1.479(7) . ?
C113 H11I 0.9800 . ?
C113 H11J 0.9800 . ?
C113 H11K 0.9800 . ?
C114 C119 1.386(6) . ?
C114 C115 1.394(6) . ?
C115 C116 1.394(7) . ?
C115 H115 0.9500 . ?
C116 C117 1.337(7) . ?
C116 H116 0.9500 . ?
C117 C118 1.355(8) . ?
C117 H117 0.9500 . ?
C118 C119 1.407(7) . ?
C118 H118 0.9500 . ?
C119 H119 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C7 177.4(6) . . . . ?
Mg1 C1 C2 C7 -11.2(7) . . . . ?
C6 C1 C2 C3 -1.4(6) . . . . ?
Mg1 C1 C2 C3 170.0(3) . . . . ?
C6 C1 C2 C85 -180.0(6) . . . . ?
Mg1 C1 C2 C85 -8.6(7) . . . . ?
C7 C2 C3 C4 -176.7(6) . . . . ?
C1 C2 C3 C4 2.0(7) . . . . ?
C85 C2 C3 C4 -179.4(6) . . . . ?
C2 C3 C4 C5 -1.5(7) . . . . ?
C2 C3 C4 C13 -174.9(7) . . . . ?
C2 C3 C4 C79 175.5(6) . . . . ?
C3 C4 C5 C6 0.5(7) . . . . ?
C13 C4 C5 C6 172.1(8) . . . . ?
C79 C4 C5 C6 -176.8(6) . . . . ?
C4 C5 C6 C1 0.0(7) . . . . ?
C4 C5 C6 C73 171.4(7) . . . . ?
C4 C5 C6 C19 -174.8(6) . . . . ?
C2 C1 C6 C5 0.4(6) . . . . ?
Mg1 C1 C6 C5 -171.2(3) . . . . ?
C2 C1 C6 C73 -171.3(8) . . . . ?
Mg1 C1 C6 C73 17.1(8) . . . . ?
C2 C1 C6 C19 174.8(6) . . . . ?
Mg1 C1 C6 C19 3.2(7) . . . . ?
C3 C2 C7 C8 86.2(19) . . . . ?
C1 C2 C7 C8 -92.5(19) . . . . ?
C3 C2 C7 C12 -82.3(15) . . . . ?
C1 C2 C7 C12 98.9(14) . . . . ?
C2 C7 C8 C9 -178.1(14) . . . . ?
C12 C7 C8 C9 -9(2) . . . . ?
C7 C8 C9 C10 44.7(18) . . . . ?
C8 C9 C10 C11 -70.8(13) . . . . ?
C9 C10 C11 C12 76.6(13) . . . . ?
C2 C7 C12 C11 179.9(12) . . . . ?
C8 C7 C12 C11 9.0(19) . . . . ?
C10 C11 C12 C7 -48.1(16) . . . . ?
C5 C4 C13 C14 -85.9(18) . . . . ?
C3 C4 C13 C14 86.1(17) . . . . ?
C5 C4 C13 C18 96.1(15) . . . . ?
C3 C4 C13 C18 -91.9(14) . . . . ?
C4 C13 C14 C15 163.3(14) . . . . ?
C18 C13 C14 C15 -19(2) . . . . ?
C13 C14 C15 C16 42(2) . . . . ?
C14 C15 C16 C17 -58.4(19) . . . . ?
C15 C16 C17 C18 54(2) . . . . ?
C4 C13 C18 C17 -167.7(14) . . . . ?
C14 C13 C18 C17 14(3) . . . . ?
C16 C17 C18 C13 -33(3) . . . . ?
C5 C6 C19 C20 -66.1(13) . . . . ?
C1 C6 C19 C20 119.2(12) . . . . ?
C5 C6 C19 C24 61.2(15) . . . . ?
C1 C6 C19 C24 -113.5(14) . . . . ?
C24 C19 C20 C21 54.6(19) . . . . ?
C6 C19 C20 C21 -175.1(12) . . . . ?
C19 C20 C21 C22 -55.0(18) . . . . ?
C20 C21 C22 C23 55.7(17) . . . . ?
C21 C22 C23 C24 -56.1(15) . . . . ?
C22 C23 C24 C19 55.5(15) . . . . ?
C20 C19 C24 C23 -55.0(19) . . . . ?
C6 C19 C24 C23 177.7(12) . . . . ?
C28 O1 C25 C26 12.5(18) . . . . ?
Mg1 O1 C25 C26 -136.9(12) . . . . ?
O1 C25 C26 C27 -35.1(16) . . . . ?
C25 C26 C27 C28 42.7(14) . . . . ?
C25 O1 C28 C27 15.0(17) . . . . ?
Mg1 O1 C28 C27 164.0(12) . . . . ?
C26 C27 C28 O1 -35.9(15) . . . . ?
C32 O2 C29 C30 -5.3(10) . . . . ?
Mg1 O2 C29 C30 -174.0(7) . . . . ?
O2 C29 C30 C31 24.7(11) . . . . ?
C29 C30 C31 C32 -34.5(11) . . . . ?
C29 O2 C32 C31 -16.1(11) . . . . ?
Mg1 O2 C32 C31 153.8(7) . . . . ?
C30 C31 C32 O2 31.2(11) . . . . ?
C38 C33 C34 C35 0.3(7) . . . . ?
Mg2 C33 C34 C35 -171.4(4) . . . . ?
C38 C33 C34 C39 -171.9(7) . . . . ?
Mg2 C33 C34 C39 16.3(8) . . . . ?
C38 C33 C34 C95 175.6(7) . . . . ?
Mg2 C33 C34 C95 3.8(8) . . . . ?
C33 C34 C35 C36 1.0(8) . . . . ?
C39 C34 C35 C36 173.1(7) . . . . ?
C95 C34 C35 C36 -174.6(6) . . . . ?
C34 C35 C36 C37 -0.5(7) . . . . ?
C34 C35 C36 C101 174.4(14) . . . . ?
C34 C35 C36 C45 177.9(6) . . . . ?
C35 C36 C37 C38 -1.2(7) . . . . ?
C101 C36 C37 C38 -177.2(10) . . . . ?
C45 C36 C37 C38 -179.4(6) . . . . ?
C36 C37 C38 C33 2.6(8) . . . . ?
C36 C37 C38 C51 -169.6(6) . . . . ?
C36 C37 C38 C107 169.5(7) . . . . ?
C34 C33 C38 C37 -2.0(7) . . . . ?
Mg2 C33 C38 C37 169.6(4) . . . . ?
C34 C33 C38 C51 170.1(6) . . . . ?
Mg2 C33 C38 C51 -18.3(8) . . . . ?
C34 C33 C38 C107 -169.3(6) . . . . ?
Mg2 C33 C38 C107 2.4(8) . . . . ?
C35 C34 C39 C44 43.2(16) . . . . ?
C33 C34 C39 C44 -144.3(12) . . . . ?
C35 C34 C39 C40 -82.7(14) . . . . ?
C33 C34 C39 C40 89.7(16) . . . . ?
C34 C39 C40 C41 -179.8(12) . . . . ?
C44 C39 C40 C41 53(2) . . . . ?
C39 C40 C41 C42 -54.0(16) . . . . ?
C40 C41 C42 C43 56.1(16) . . . . ?
C41 C42 C43 C44 -58.8(15) . . . . ?
C42 C43 C44 C39 57.8(16) . . . . ?
C34 C39 C44 C43 177.5(12) . . . . ?
C40 C39 C44 C43 -54(2) . . . . ?
C35 C36 C45 C46 123.8(8) . . . . ?
C37 C36 C45 C46 -58.0(10) . . . . ?
C35 C36 C45 C50 -107.7(10) . . . . ?
C37 C36 C45 C50 70.6(13) . . . . ?
C50 C45 C46 C47 48.4(13) . . . . ?
C36 C45 C46 C47 176.4(7) . . . . ?
C45 C46 C47 C48 -53.0(14) . . . . ?
C46 C47 C48 C49 54.2(14) . . . . ?
C47 C48 C49 C50 -52.3(13) . . . . ?
C46 C45 C50 C49 -48.7(14) . . . . ?
C36 C45 C50 C49 -175.4(8) . . . . ?
C48 C49 C50 C45 50.8(14) . . . . ?
C37 C38 C51 C56 34.8(13) . . . . ?
C33 C38 C51 C56 -137.5(9) . . . . ?
C37 C38 C51 C52 -90.1(10) . . . . ?
C33 C38 C51 C52 97.6(11) . . . . ?
C38 C51 C52 C54 -174.0(9) . . . . ?
C56 C51 C52 C54 55.5(15) . . . . ?
C55 C53 C54 C52 55.9(15) . . . . ?
C51 C52 C54 C53 -55.7(14) . . . . ?
C54 C53 C55 C56 -56.5(14) . . . . ?
C38 C51 C56 C55 -179.9(9) . . . . ?
C52 C51 C56 C55 -56.4(14) . . . . ?
C53 C55 C56 C51 57.4(12) . . . . ?
C60 O3 C57 C58 -18.4(7) . . . . ?
Mg2 O3 C57 C58 152.2(4) . . . . ?
O3 C57 C58 C59 38.5(7) . . . . ?
C57 C58 C59 C60 -42.6(7) . . . . ?
C57 O3 C60 C59 -9.4(7) . . . . ?
Mg2 O3 C60 C59 -179.4(4) . . . . ?
C58 C59 C60 O3 33.4(7) . . . . ?
C64 O4 C61 C62 13.4(16) . . . . ?
Mg2 O4 C61 C62 164.3(11) . . . . ?
O4 C61 C62 C63 -35.1(15) . . . . ?
C61 C62 C63 C64 42.1(14) . . . . ?
C61 O4 C64 C63 14.2(16) . . . . ?
Mg2 O4 C64 C63 -136.9(11) . . . . ?
C62 C63 C64 O4 -35.7(15) . . . . ?
C68 O5 C65 C66 20(4) . . . . ?
Mg1 O5 C65 C66 170(2) . . . . ?
O5 C65 C66 C67 -14(4) . . . . ?
C65 C66 C67 C68 3(4) . . . . ?
C65 O5 C68 C67 -18(4) . . . . ?
Mg1 O5 C68 C67 -167(2) . . . . ?
C66 C67 C68 O5 9(4) . . . . ?
C72 O6 C69 C70 -7(3) . . . . ?
Mg1 O6 C69 C70 146(2) . . . . ?
O6 C69 C70 C71 26(3) . . . . ?
C69 C70 C71 C72 -33(2) . . . . ?
C69 O6 C72 C71 -14(3) . . . . ?
Mg1 O6 C72 C71 -165.1(19) . . . . ?
C70 C71 C72 O6 29(2) . . . . ?
C5 C6 C73 C74 43.3(17) . . . . ?
C1 C6 C73 C74 -145.0(13) . . . . ?
C5 C6 C73 C78 -82.4(15) . . . . ?
C1 C6 C73 C78 89.4(18) . . . . ?
C6 C73 C74 C75 178.7(13) . . . . ?
C78 C73 C74 C75 -54(2) . . . . ?
C73 C74 C75 C76 57.2(18) . . . . ?
C74 C75 C76 C77 -58.4(18) . . . . ?
C75 C76 C77 C78 56.6(18) . . . . ?
C6 C73 C78 C77 178.4(13) . . . . ?
C74 C73 C78 C77 53(2) . . . . ?
C76 C77 C78 C73 -54.7(18) . . . . ?
C5 C4 C79 C80 -92.9(8) . . . . ?
C3 C4 C79 C80 90.1(9) . . . . ?
C5 C4 C79 C84 148.9(8) . . . . ?
C3 C4 C79 C84 -28.1(12) . . . . ?
C84 C79 C80 C81 -59.0(14) . . . . ?
C4 C79 C80 C81 -176.9(10) . . . . ?
C79 C80 C81 C82 51.3(18) . . . . ?
C80 C81 C82 C83 -47(2) . . . . ?
C81 C82 C83 C84 51(2) . . . . ?
C82 C83 C84 C79 -56.1(19) . . . . ?
C80 C79 C84 C83 60.5(15) . . . . ?
C4 C79 C84 C83 175.1(10) . . . . ?
C3 C2 C85 C90 -47.6(11) . . . . ?
C1 C2 C85 C90 131.0(9) . . . . ?
C3 C2 C85 C86 50.6(9) . . . . ?
C1 C2 C85 C86 -130.8(7) . . . . ?
C90 C85 C86 C87 -75.2(10) . . . . ?
C2 C85 C86 C87 172.1(7) . . . . ?
C85 C86 C87 C88 51.9(13) . . . . ?
C86 C87 C88 C89 -20.8(19) . . . . ?
C87 C88 C89 C90 22(2) . . . . ?
C88 C89 C90 C85 -58.2(16) . . . . ?
C86 C85 C90 C89 81.5(11) . . . . ?
C2 C85 C90 C89 -170.5(9) . . . . ?
C94 O7 C91 C92 -18(3) . . . . ?
Mg2 O7 C91 C92 -167.2(16) . . . . ?
O7 C91 C92 C93 29(2) . . . . ?
C91 C92 C93 C94 -30(2) . . . . ?
C91 O7 C94 C93 -1(3) . . . . ?
Mg2 O7 C94 C93 149.4(18) . . . . ?
C92 C93 C94 O7 20(3) . . . . ?
C35 C34 C95 C96 -64.3(14) . . . . ?
C33 C34 C95 C96 120.3(13) . . . . ?
C35 C34 C95 C100 62.1(16) . . . . ?
C33 C34 C95 C100 -113.4(15) . . . . ?
C100 C95 C96 C97 56(2) . . . . ?
C34 C95 C96 C97 -175.1(12) . . . . ?
C95 C96 C97 C98 -57.1(19) . . . . ?
C96 C97 C98 C99 57.6(18) . . . . ?
C97 C98 C99 C100 -56.5(16) . . . . ?
C96 C95 C100 C99 -55(2) . . . . ?
C34 C95 C100 C99 179.7(13) . . . . ?
C98 C99 C100 C95 54.2(16) . . . . ?
C35 C36 C101 C106 137(2) . . . . ?
C37 C36 C101 C106 -48(3) . . . . ?
C35 C36 C101 C102 -61(3) . . . . ?
C37 C36 C101 C102 114(2) . . . . ?
C36 C101 C102 C103 166(2) . . . . ?
C106 C101 C102 C103 -30(3) . . . . ?
C101 C102 C103 C104 37(3) . . . . ?
C102 C103 C104 C105 -48(3) . . . . ?
C103 C104 C105 C106 53(2) . . . . ?
C36 C101 C106 C105 -164(2) . . . . ?
C102 C101 C106 C105 36(3) . . . . ?
C104 C105 C106 C101 -46(3) . . . . ?
C37 C38 C107 C112 98.4(10) . . . . ?
C33 C38 C107 C112 -94.2(11) . . . . ?
C37 C38 C107 C108 -23.4(15) . . . . ?
C33 C38 C107 C108 144.0(10) . . . . ?
C112 C107 C108 C109 58.6(17) . . . . ?
C38 C107 C108 C109 179.1(10) . . . . ?
C107 C108 C109 C110 -58.4(15) . . . . ?
C108 C109 C110 C111 54.3(18) . . . . ?
C109 C110 C111 C112 -51.0(17) . . . . ?
C110 C111 C112 C107 54.1(15) . . . . ?
C108 C107 C112 C111 -57.7(17) . . . . ?
C38 C107 C112 C111 175.7(9) . . . . ?
C119 C114 C115 C116 0.7(7) . . . . ?
C113 C114 C115 C116 -179.5(5) . . . . ?
C114 C115 C116 C117 -1.0(9) . . . . ?
C115 C116 C117 C118 0.2(10) . . . . ?
C116 C117 C118 C119 0.9(10) . . . . ?
C115 C114 C119 C118 0.4(7) . . . . ?
C113 C114 C119 C118 -179.4(5) . . . . ?
C117 C118 C119 C114 -1.2(8) . . . . ?
