#------------------------------------------------------------------------------
#$Date: 2023-05-05 05:20:12 +0300 (Fri, 05 May 2023) $
#$Revision: 283307 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/21/7712127.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_7712127
loop_
_publ_author_name
'Ankur, ?'
'Sharma, Deepti'
'Andrews, Alex P.'
'Venugopal, Ajay'
_publ_section_title
;
 Reactivity of a quasi-four-coordinate butylmagnesium cation.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1533
_journal_page_last               1537
_journal_paper_doi               10.1039/d3dt00018d
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety         '2(C32 H12 B F24), C24 H48 Mg O6, 3(C4 H8 O)'
_chemical_formula_sum            'C100 H96 B2 F48 Mg O9'
_chemical_formula_weight         2399.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-10-30 deposited with the CCDC.	2023-01-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 123.418(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.124(2)
_cell_length_b                   17.614(2)
_cell_length_c                   24.717(3)
_cell_measurement_reflns_used    6329
_cell_measurement_temperature    142(2)
_cell_measurement_theta_max      21.03
_cell_measurement_theta_min      2.43
_cell_volume                     10583(2)
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_molecular_graphics    'ORTEP3- 2014.1(Farrugia, 1997) '
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      142(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker KAPPA APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            51561
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.750
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.157
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_meas      1.506
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_F_000             4888
_exptl_crystal_size_max          0.085
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.045
_refine_diff_density_max         0.926
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     873
_refine_ls_number_reflns         9322
_refine_ls_number_restraints     246
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1287
_refine_ls_R_factor_gt           0.0763
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0787P)²+54.8694P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1787
_refine_ls_wR_factor_ref         0.2166
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5670
_reflns_number_total             9322
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00018d2.cif
_cod_data_source_block           3a
_cod_depositor_comments
'Adding full bibliography for 7712126--7712130.cif.'
_cod_original_cell_volume        10583.1(19)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7712127
_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   0.987
_shelx_estimated_absorpt_t_max   0.993
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4967(2) 0.6663(3) 0.3677(2) 0.0488(13) Uani 1 1 d . U . . .
H1A H 0.461151 0.693645 0.344115 0.059 Uiso 1 1 calc R U . . .
H1B H 0.525972 0.701392 0.374254 0.059 Uiso 1 1 calc R U . . .
C2 C 0.5091(3) 0.6379(4) 0.4312(3) 0.0735(18) Uani 1 1 d . U . . .
H2A H 0.494888 0.672848 0.450043 0.088 Uiso 1 1 calc R U . . .
H2B H 0.549071 0.630432 0.462493 0.088 Uiso 1 1 calc R U . . .
C3 C 0.4788(3) 0.5639(4) 0.4119(3) 0.0769(19) Uani 1 1 d . U . . .
H3A H 0.439081 0.571735 0.392740 0.092 Uiso 1 1 calc R U . . .
H3B H 0.493717 0.529431 0.449628 0.092 Uiso 1 1 calc R U . . .
C4 C 0.4889(2) 0.5327(3) 0.3624(2) 0.0492(13) Uani 1 1 d . U . . .
H4A H 0.522883 0.501752 0.383609 0.059 Uiso 1 1 calc R U . . .
H4B H 0.457602 0.500732 0.330233 0.059 Uiso 1 1 calc R U . . .
C5 C 0.37509(17) 0.5953(3) 0.2085(2) 0.0444(12) Uani 1 1 d . U . . .
H5A H 0.385395 0.632223 0.243659 0.053 Uiso 1 1 calc R U . A 1
H5B H 0.373776 0.543865 0.223779 0.053 Uiso 1 1 calc R U . A 1
C7 C 0.3234(2) 0.5940(4) 0.0961(2) 0.0690(18) Uani 1 1 d . U . . .
H7A H 0.299984 0.627167 0.058178 0.083 Uiso 1 1 calc R U . B 1
H7B H 0.310833 0.540836 0.083586 0.083 Uiso 1 1 calc R U . B 1
C8 C 0.38207(16) 0.6014(3) 0.11826(18) 0.0358(10) Uani 1 1 d . U . . .
H8A H 0.392834 0.559508 0.100699 0.043 Uiso 1 1 calc R U . . .
H8B H 0.388464 0.650275 0.103713 0.043 Uiso 1 1 calc R U . . .
C9 C 0.5485(2) 0.7658(3) 0.2773(3) 0.0534(14) Uani 1 1 d . U . . .
H9A H 0.572122 0.759874 0.325033 0.064 Uiso 1 1 calc R U . . .
H9B H 0.570357 0.752392 0.259079 0.064 Uiso 1 1 calc R U . . .
C10 C 0.5288(2) 0.8425(3) 0.2606(5) 0.105(3) Uani 1 1 d . U . . .
H10A H 0.532436 0.861095 0.225297 0.126 Uiso 1 1 calc R U . . .
H10B H 0.550411 0.876200 0.298587 0.126 Uiso 1 1 calc R U . . .
C11 C 0.4522(2) 0.4317(3) 0.2112(3) 0.0502(13) Uani 1 1 d . U . . .
H11A H 0.432119 0.445995 0.164822 0.060 Uiso 1 1 calc R U . . .
H11B H 0.426799 0.435513 0.225896 0.060 Uiso 1 1 calc R U . . .
C12 C 0.4749(3) 0.3539(3) 0.2213(4) 0.132(4) Uani 1 1 d . U . . .
H12A H 0.450087 0.317003 0.222954 0.159 Uiso 1 1 calc R U . . .
H12B H 0.478863 0.339589 0.185349 0.159 Uiso 1 1 calc R U . . .
C13 C 0.29710(15) 0.1460(2) 0.26035(18) 0.0244(9) Uani 1 1 d . . . . .
C14 C 0.24730(15) 0.1772(2) 0.24566(18) 0.0253(9) Uani 1 1 d . . . . .
H14 H 0.231823 0.159290 0.268533 0.030 Uiso 1 1 calc R U . . .
C15 C 0.21961(16) 0.2331(2) 0.19916(19) 0.0283(9) Uani 1 1 d . . . . .
C16 C 0.24128(17) 0.2614(2) 0.1654(2) 0.0352(10) Uani 1 1 d . . . . .
H16 H 0.223031 0.300594 0.134238 0.042 Uiso 1 1 calc R U . . .
C17 C 0.29005(17) 0.2311(3) 0.1783(2) 0.0377(11) Uani 1 1 d . . . . .
C18 C 0.31697(17) 0.1750(2) 0.2247(2) 0.0326(10) Uani 1 1 d . . . . .
H18 H 0.350529 0.155462 0.232522 0.039 Uiso 1 1 calc R U . . .
C19 C 0.16470(17) 0.2592(2) 0.1820(2) 0.0359(10) Uani 1 1 d . . . . .
C20 C 0.3136(2) 0.2599(4) 0.1405(3) 0.0672(18) Uani 1 1 d . . . . .
C21 C 0.39201(16) 0.0693(2) 0.34383(18) 0.0262(9) Uani 1 1 d . . . . .
C22 C 0.42363(16) 0.1349(2) 0.36536(19) 0.0306(9) Uani 1 1 d . . . . .
H22 H 0.405532 0.182700 0.353667 0.037 Uiso 1 1 calc R U . . .
C23 C 0.48063(18) 0.1332(3) 0.4033(2) 0.0394(11) Uani 1 1 d . . . . .
C24 C 0.50805(18) 0.0652(3) 0.4213(2) 0.0443(12) Uani 1 1 d . . . . .
H24 H 0.547107 0.063872 0.447561 0.053 Uiso 1 1 calc R U . . .
C25 C 0.47796(17) -0.0016(3) 0.4008(2) 0.0381(11) Uani 1 1 d . . . . .
C26 C 0.42100(16) 0.0011(2) 0.36280(18) 0.0296(9) Uani 1 1 d . . . . .
H26 H 0.401000 -0.045216 0.349225 0.035 Uiso 1 1 calc R U . . .
C27 C 0.5080(2) -0.0749(3) 0.4202(3) 0.0546(14) Uani 1 1 d . . . . .
C28 C 0.51171(19) 0.2055(3) 0.4256(3) 0.0558(14) Uani 1 1 d . . . . .
C29 C 0.31922(14) 0.0751(2) 0.37034(17) 0.0228(8) Uani 1 1 d . . . . .
C30 C 0.31705(15) 0.0090(2) 0.40032(18) 0.0257(9) Uani 1 1 d . . . . .
H30 H 0.313118 -0.038577 0.380073 0.031 Uiso 1 1 calc R U . . .
C31 C 0.32046(15) 0.0105(2) 0.45865(19) 0.0272(9) Uani 1 1 d . . . . .
C32 C 0.32727(15) 0.0788(2) 0.49005(18) 0.0272(9) Uani 1 1 d . . . . .
H32 H 0.330129 0.080139 0.530221 0.033 Uiso 1 1 calc R U . . .
C33 C 0.32982(15) 0.1449(2) 0.46169(18) 0.0250(9) Uani 1 1 d . . . . .
C34 C 0.32541(15) 0.1430(2) 0.40296(18) 0.0246(9) Uani 1 1 d . . . . .
H34 H 0.326637 0.189378 0.384238 0.029 Uiso 1 1 calc R U . . .
C35 C 0.33884(19) 0.2177(2) 0.4967(2) 0.0372(11) Uani 1 1 d . . . . .
C36 C 0.31708(19) -0.0606(3) 0.4886(2) 0.0355(10) Uani 1 1 d . . . . .
C37 C 0.29257(15) 0.0012(2) 0.25934(17) 0.0237(8) Uani 1 1 d . . . . .
C38 C 0.24199(15) -0.0248(2) 0.24570(18) 0.0251(9) Uani 1 1 d . . . . .
H38 H 0.228038 -0.004439 0.269482 0.030 Uiso 1 1 calc R U . . .
C39 C 0.21130(16) -0.0793(2) 0.19877(19) 0.0304(9) Uani 1 1 d . . . . .
C40 C 0.23038(18) -0.1099(2) 0.1631(2) 0.0361(10) Uani 1 1 d . . . . .
H40 H 0.209790 -0.147606 0.131191 0.043 Uiso 1 1 calc R U . . .
C41 C 0.27987(17) -0.0845(2) 0.17484(19) 0.0339(10) Uani 1 1 d . . . . .
C42 C 0.31028(16) -0.0305(2) 0.22215(18) 0.0285(9) Uani 1 1 d . . . . .
H42 H 0.344428 -0.014404 0.229543 0.034 Uiso 1 1 calc R U . . .
C43 C 0.3001(2) -0.1155(3) 0.1356(2) 0.0506(14) Uani 1 1 d . . . . .
C44 C 0.15626(19) -0.1025(3) 0.1833(2) 0.0429(11) Uani 1 1 d . . . . .
C45 C 0.1501(4) 0.0224(5) 0.0277(3) 0.135(4) Uani 1 1 d . . . . .
H45A H 0.128305 0.002801 0.044388 0.162 Uiso 1 1 calc R U . . .
H45B H 0.173327 -0.019354 0.028753 0.162 Uiso 1 1 calc R U . . .
C46 C 0.1827(4) 0.0821(4) 0.0656(4) 0.138(4) Uani 1 1 d . . . . .
H46A H 0.221624 0.072389 0.081185 0.165 Uiso 1 1 calc R U . . .
H46B H 0.180206 0.088286 0.103699 0.165 Uiso 1 1 calc R U . . .
C47 C 0.1630(5) 0.1499(5) 0.0257(4) 0.160(5) Uani 1 1 d . . . . .
H47A H 0.144012 0.184079 0.039145 0.191 Uiso 1 1 calc R U . . .
H47B H 0.193731 0.177896 0.028521 0.191 Uiso 1 1 calc R U . . .
C48 C 0.1269(5) 0.1230(5) -0.0362(4) 0.178(6) Uani 1 1 d . . . . .
H48A H 0.092716 0.153450 -0.057136 0.214 Uiso 1 1 calc R U . . .
H48B H 0.143479 0.129547 -0.061729 0.214 Uiso 1 1 calc R U . . .
B1 B 0.32489(18) 0.0725(2) 0.3082(2) 0.0241(9) Uani 1 1 d . . . . .
F7 F 0.54268(16) -0.0816(2) 0.48452(18) 0.0954(13) Uani 1 1 d . . . . .
F8 F 0.47651(15) -0.1344(2) 0.4000(3) 0.133(2) Uani 1 1 d . . . . .
F9 F 0.54161(14) -0.0821(2) 0.39982(17) 0.0772(10) Uani 1 1 d . . . . .
F13 F 0.15192(13) 0.32806(18) 0.15654(19) 0.0784(11) Uani 1 1 d . . . . .
F14 F 0.15946(12) 0.2615(2) 0.23208(15) 0.0681(9) Uani 1 1 d . . . . .
F15 F 0.12457(11) 0.2143(2) 0.13944(17) 0.0808(11) Uani 1 1 d . . . . .
F16 F 0.14886(15) -0.0889(3) 0.2304(2) 0.1047(15) Uani 1 1 d . . . . .
F17 F 0.14603(14) -0.17547(18) 0.1713(2) 0.0853(12) Uani 1 1 d . . . . .
F18 F 0.11576(13) -0.0679(2) 0.1326(2) 0.1072(16) Uani 1 1 d . . . . .
Mg1 Mg 0.500000 0.59861(10) 0.250000 0.0223(4) Uani 1 2 d S T P . .
O1 O 0.49435(11) 0.59913(16) 0.33141(13) 0.0314(7) Uani 1 1 d . . . . .
O2 O 0.500000 0.4800(2) 0.250000 0.0312(9) Uani 1 2 d S T P . .
O3 O 0.41368(10) 0.59788(15) 0.18901(12) 0.0274(6) Uani 1 1 d . . . . .
O4 O 0.500000 0.7169(2) 0.250000 0.0343(10) Uani 1 2 d S T P . .
O5 O 0.11438(19) 0.0494(3) -0.0369(2) 0.0933(16) Uani 1 1 d . . . . .
F1 F 0.3474(3) 0.2771(2) 0.4712(3) 0.059(2) Uani 0.732(12) 1 d . U P C 1
F2 F 0.3797(4) 0.2149(3) 0.5576(3) 0.099(4) Uani 0.732(12) 1 d . U P C 1
F5 F 0.2951(3) 0.2378(4) 0.4982(5) 0.093(3) Uani 0.732(12) 1 d . U P C 1
F3 F 0.2689(4) -0.0702(5) 0.4813(7) 0.072(3) Uani 0.78(3) 1 d . U P D 1
F4 F 0.3548(5) -0.0620(4) 0.5539(3) 0.059(2) Uani 0.78(3) 1 d . U P D 1
F6 F 0.3272(5) -0.1242(5) 0.4674(4) 0.051(2) Uani 0.78(3) 1 d . U P D 1
F10 F 0.4830(4) 0.2672(5) 0.4162(5) 0.096(3) Uani 0.468(8) 1 d . U P E 1
F11 F 0.5457(3) 0.2150(4) 0.4068(4) 0.074(3) Uani 0.468(8) 1 d . U P E 1
F12 F 0.5492(4) 0.2068(5) 0.4905(4) 0.082(3) Uani 0.468(8) 1 d . U P E 1
F22 F 0.2759(2) 0.2615(3) 0.0765(2) 0.083(2) Uani 0.758(8) 1 d . . P F 1
F23 F 0.3276(4) 0.3317(4) 0.1527(3) 0.138(4) Uani 0.758(8) 1 d . . P F 1
F24 F 0.3530(3) 0.2198(5) 0.1473(4) 0.138(4) Uani 0.758(8) 1 d . U P F 1
F19 F 0.3202(10) -0.1822(9) 0.1483(8) 0.064(5) Uani 0.54(5) 1 d . . P G 1
F20 F 0.2686(9) -0.1070(10) 0.0788(11) 0.089(7) Uani 0.54(5) 1 d . . P G 1
F21 F 0.3439(6) -0.0704(10) 0.1420(7) 0.066(4) Uani 0.54(5) 1 d . . P G 1
C6 C 0.3205(4) 0.6159(10) 0.1481(5) 0.039(3) Uani 0.50(3) 1 d . U P H 1
H6A H 0.290164 0.588835 0.146995 0.047 Uiso 0.50(3) 1 calc R U P H 1
H6B H 0.313878 0.671174 0.146646 0.047 Uiso 0.50(3) 1 calc R U P H 1
C6' C 0.3216(4) 0.5718(14) 0.1503(5) 0.047(5) Uani 0.50(3) 1 d . . P H 2
H6'1 H 0.316605 0.516232 0.150315 0.057 Uiso 0.50(3) 1 calc R U P H 2
H6'2 H 0.290818 0.597454 0.149231 0.057 Uiso 0.50(3) 1 calc R U P H 2
F1' F 0.3859(9) 0.2492(11) 0.5099(13) 0.086(7) Uani 0.268(12) 1 d . U P C 2
F2' F 0.3426(10) 0.2132(8) 0.5496(8) 0.058(5) Uani 0.268(12) 1 d . U P C 2
F5' F 0.3006(9) 0.2651(9) 0.4636(7) 0.080(7) Uani 0.268(12) 1 d . U P C 2
F3' F 0.323(2) -0.0536(15) 0.5421(15) 0.064(8) Uani 0.22(3) 1 d . U P D 2
F6' F 0.2636(11) -0.0851(18) 0.4496(17) 0.067(7) Uani 0.22(3) 1 d . U P D 2
F4' F 0.3445(16) -0.111(2) 0.486(2) 0.061(8) Uani 0.22(3) 1 d . U P D 2
F10' F 0.4951(3) 0.2555(4) 0.3767(3) 0.078(2) Uani 0.532(8) 1 d . U P E 2
F11' F 0.5644(4) 0.1983(5) 0.4515(5) 0.103(3) Uani 0.532(8) 1 d . U P E 2
F12' F 0.5039(3) 0.2430(4) 0.4650(4) 0.084(2) Uani 0.532(8) 1 d . U P E 2
F22' F 0.2975(8) 0.3260(13) 0.1184(10) 0.088(7) Uani 0.242(8) 1 d . U P F 2
F23' F 0.3711(5) 0.2862(7) 0.1964(6) 0.050(4) Uani 0.242(8) 1 d . U P F 2
F24' F 0.3183(11) 0.2131(14) 0.1096(11) 0.102(8) Uani 0.242(8) 1 d . U P F 2
F19' F 0.2906(17) -0.1987(11) 0.1327(10) 0.085(6) Uani 0.46(5) 1 d . . P G 2
F20' F 0.2621(8) -0.1059(8) 0.0683(10) 0.044(4) Uani 0.46(5) 1 d . . P G 2
F21' F 0.3480(5) -0.112(3) 0.1597(15) 0.113(14) Uani 0.46(5) 1 d . . P G 2
C49 C 0.4695(3) 0.1375(4) 0.2327(4) 0.098(2) Uani 1 1 d . . . . .
H49A H 0.457691 0.164590 0.258162 0.118 Uiso 1 1 calc R U . . .
H49B H 0.452213 0.161988 0.189674 0.118 Uiso 1 1 calc R U . . .
C50 C 0.4549(3) 0.0585(4) 0.2260(4) 0.100(2) Uani 1 1 d . . . . .
H50A H 0.437196 0.047331 0.249688 0.120 Uiso 1 1 calc R U . . .
H50B H 0.428673 0.045830 0.179756 0.120 Uiso 1 1 calc R U . . .
O6 O 0.500000 0.0178(5) 0.250000 0.210(7) Uani 1 2 d S T P . .
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
O1 C1 C2 106.0(4) . . ?
C1 C2 C3 101.5(4) . . ?
C2 C3 C4 103.4(4) . . ?
O1 C4 C3 105.0(4) . . ?
O3 C5 C6' 106.2(5) . . ?
O3 C5 C6 104.5(6) . . ?
C6 C7 C8 106.1(6) . . ?
C6' C7 C8 107.9(5) . . ?
O3 C8 C7 106.1(3) . . ?
C10 C9 O4 106.8(4) . . ?
C9 C10 C10 107.6(4) . 2_655 ?
O2 C11 C12 104.7(4) . . ?
C12 C12 C11 107.4(4) 2_655 . ?
C18 C13 C14 115.1(4) . . ?
C18 C13 B1 122.4(3) . . ?
C14 C13 B1 121.9(3) . . ?
C15 C14 C13 122.7(4) . . ?
C14 C15 C16 120.3(4) . . ?
C14 C15 C19 120.0(4) . . ?
C16 C15 C19 119.5(4) . . ?
C17 C16 C15 118.3(4) . . ?
C16 C17 C18 120.5(4) . . ?
C16 C17 C20 119.0(4) . . ?
C18 C17 C20 120.4(4) . . ?
C17 C18 C13 123.0(4) . . ?
F15 C19 F13 106.0(4) . . ?
F15 C19 F14 104.8(4) . . ?
F13 C19 F14 105.5(4) . . ?
F15 C19 C15 112.6(4) . . ?
F13 C19 C15 113.4(4) . . ?
F14 C19 C15 113.7(4) . . ?
F24' C20 F22' 120.8(16) . . ?
F24 C20 F23 111.1(7) . . ?
F24 C20 F22 105.0(8) . . ?
F23 C20 F22 101.4(5) . . ?
F24' C20 C17 114.7(12) . . ?
F22' C20 C17 112.8(10) . . ?
F24 C20 C17 114.4(5) . . ?
F23 C20 C17 111.7(6) . . ?
F22 C20 C17 112.3(5) . . ?
F24' C20 F23' 109.5(13) . . ?
F22' C20 F23' 94.1(12) . . ?
C17 C20 F23' 100.7(6) . . ?
C22 C21 C26 116.0(4) . . ?
C22 C21 B1 121.3(4) . . ?
C26 C21 B1 122.1(3) . . ?
C23 C22 C21 122.4(4) . . ?
C24 C23 C22 120.3(4) . . ?
C24 C23 C28 120.2(4) . . ?
C22 C23 C28 119.5(4) . . ?
C23 C24 C25 119.1(4) . . ?
C24 C25 C26 119.9(4) . . ?
C24 C25 C27 118.6(4) . . ?
C26 C25 C27 121.5(4) . . ?
C25 C26 C21 122.4(4) . . ?
F8 C27 F9 106.8(5) . . ?
F8 C27 F7 107.2(5) . . ?
F9 C27 F7 102.1(4) . . ?
F8 C27 C25 114.3(4) . . ?
F9 C27 C25 112.7(4) . . ?
F7 C27 C25 112.7(5) . . ?
F12' C28 F11' 109.1(7) . . ?
F10 C28 F11 111.4(7) . . ?
F12' C28 F10' 102.4(6) . . ?
F11' C28 F10' 104.3(7) . . ?
F10 C28 F12 102.4(7) . . ?
F11 C28 F12 98.3(6) . . ?
F12' C28 C23 113.2(5) . . ?
F11' C28 C23 114.3(6) . . ?
F10 C28 C23 116.5(5) . . ?
F11 C28 C23 113.7(6) . . ?
F10' C28 C23 112.5(5) . . ?
F12 C28 C23 112.6(6) . . ?
C34 C29 C30 115.8(3) . . ?
C34 C29 B1 121.3(3) . . ?
C30 C29 B1 122.1(3) . . ?
C31 C30 C29 122.3(4) . . ?
C32 C31 C30 120.3(4) . . ?
C32 C31 C36 118.8(4) . . ?
C30 C31 C36 121.0(4) . . ?
C33 C32 C31 118.6(4) . . ?
C32 C33 C34 120.7(4) . . ?
C32 C33 C35 118.3(4) . . ?
C34 C33 C35 121.0(4) . . ?
C33 C34 C29 122.3(4) . . ?
F2' C35 F5' 104.8(11) . . ?
F2 C35 F1 106.8(6) . . ?
F2 C35 F5 104.7(6) . . ?
F1 C35 F5 103.7(5) . . ?
F2' C35 F1' 106.4(11) . . ?
F5' C35 F1' 107.6(14) . . ?
F2' C35 C33 116.0(7) . . ?
F5' C35 C33 112.5(7) . . ?
F2 C35 C33 113.2(4) . . ?
F1 C35 C33 115.3(4) . . ?
F5 C35 C33 112.2(4) . . ?
F1' C35 C33 109.1(7) . . ?
F4' C36 F3' 115(2) . . ?
F3 C36 F6 106.7(6) . . ?
F3 C36 F4 105.2(5) . . ?
F6 C36 F4 104.0(5) . . ?
F4' C36 F6' 104.9(18) . . ?
F3' C36 F6' 103.1(14) . . ?
F4' C36 C31 110.8(19) . . ?
F3' C36 C31 115.9(11) . . ?
F3 C36 C31 113.3(5) . . ?
F6 C36 C31 114.9(5) . . ?
F4 C36 C31 111.9(4) . . ?
F6' C36 C31 106.0(12) . . ?
C42 C37 C38 115.7(4) . . ?
C42 C37 B1 121.5(3) . . ?
C38 C37 B1 122.2(3) . . ?
C39 C38 C37 122.5(4) . . ?
C40 C39 C38 120.1(4) . . ?
C40 C39 C44 119.0(4) . . ?
C38 C39 C44 120.8(4) . . ?
C41 C40 C39 118.7(4) . . ?
C40 C41 C42 120.6(4) . . ?
C40 C41 C43 119.2(4) . . ?
C42 C41 C43 120.2(4) . . ?
C41 C42 C37 122.4(4) . . ?
F20 C43 F19 111.0(12) . . ?
F21' C43 F20' 122(2) . . ?
F20 C43 F21 97.0(11) . . ?
F19 C43 F21 103.1(9) . . ?
F21' C43 F19' 102.3(14) . . ?
F20' C43 F19' 93.3(11) . . ?
F21' C43 C41 115.8(8) . . ?
F20 C43 C41 113.4(9) . . ?
F19 C43 C41 118.0(7) . . ?
F20' C43 C41 112.9(9) . . ?
F21 C43 C41 111.8(7) . . ?
F19' C43 C41 105.1(10) . . ?
F18 C44 F16 105.3(5) . . ?
F18 C44 F17 105.4(4) . . ?
F16 C44 F17 104.5(4) . . ?
F18 C44 C39 113.3(4) . . ?
F16 C44 C39 113.7(4) . . ?
F17 C44 C39 113.8(4) . . ?
C46 C45 O5 108.2(7) . . ?
C45 C46 C47 107.4(7) . . ?
C48 C47 C46 104.2(7) . . ?
O5 C48 C47 112.5(8) . . ?
C37 B1 C29 113.6(3) . . ?
C37 B1 C13 102.7(3) . . ?
C29 B1 C13 113.0(3) . . ?
C37 B1 C21 113.7(3) . . ?
C29 B1 C21 101.7(3) . . ?
C13 B1 C21 112.6(3) . . ?
O4 Mg1 O2 180.0 . . ?
O4 Mg1 O3 90.35(9) . 2_655 ?
O2 Mg1 O3 89.65(9) . 2_655 ?
O4 Mg1 O3 90.35(9) . . ?
O2 Mg1 O3 89.65(9) . . ?
O3 Mg1 O3 179.30(18) 2_655 . ?
O4 Mg1 O1 89.75(9) . . ?
O2 Mg1 O1 90.25(9) . . ?
O3 Mg1 O1 90.38(10) 2_655 . ?
O3 Mg1 O1 89.62(10) . . ?
O4 Mg1 O1 89.75(9) . 2_655 ?
O2 Mg1 O1 90.25(9) . 2_655 ?
O3 Mg1 O1 89.62(10) 2_655 2_655 ?
O3 Mg1 O1 90.38(10) . 2_655 ?
O1 Mg1 O1 179.50(18) . 2_655 ?
C4 O1 C1 108.1(3) . . ?
C4 O1 Mg1 126.0(3) . . ?
C1 O1 Mg1 125.9(3) . . ?
C11 O2 C11 108.3(4) 2_655 . ?
C11 O2 Mg1 125.8(2) 2_655 . ?
C11 O2 Mg1 125.8(2) . . ?
C5 O3 C8 107.9(3) . . ?
C5 O3 Mg1 127.1(2) . . ?
C8 O3 Mg1 125.1(2) . . ?
C9 O4 C9 107.9(5) 2_655 . ?
C9 O4 Mg1 126.0(2) 2_655 . ?
C9 O4 Mg1 126.0(2) . . ?
C48 O5 C45 106.3(5) . . ?
C7 C6 C5 106.3(8) . . ?
C7 C6' C5 105.8(7) . . ?
C50 C49 C49 104.4(4) . 2_655 ?
O6 C50 C49 108.6(7) . . ?
C50 O6 C50 113.9(9) 2_655 . ?
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
C1 O1 1.464(5) . ?
C1 C2 1.490(7) . ?
C2 C3 1.496(9) . ?
C3 C4 1.511(7) . ?
C4 O1 1.455(5) . ?
C5 O3 1.447(5) . ?
C5 C6' 1.483(11) . ?
C5 C6 1.509(12) . ?
C7 C6 1.389(12) . ?
C7 C6' 1.425(11) . ?
C7 C8 1.485(6) . ?
C8 O3 1.461(4) . ?
C9 C10 1.437(7) . ?
C9 O4 1.464(5) . ?
C10 C10 1.456(12) 2_655 ?
C11 O2 1.453(5) . ?
C11 C12 1.481(8) . ?
C12 C12 1.364(13) 2_655 ?
C13 C18 1.391(5) . ?
C13 C14 1.399(5) . ?
C13 B1 1.635(6) . ?
C14 C15 1.385(5) . ?
C15 C16 1.387(6) . ?
C15 C19 1.484(6) . ?
C16 C17 1.380(6) . ?
C17 C18 1.384(6) . ?
C17 C20 1.518(7) . ?
C19 F15 1.320(5) . ?
C19 F13 1.322(5) . ?
C19 F14 1.328(5) . ?
C20 F24' 1.18(2) . ?
C20 F22' 1.26(2) . ?
C20 F24 1.277(8) . ?
C20 F23 1.312(9) . ?
C20 F22 1.340(8) . ?
C20 F23' 1.543(14) . ?
C21 C22 1.388(6) . ?
C21 C26 1.392(6) . ?
C21 B1 1.644(6) . ?
C22 C23 1.386(6) . ?
C23 C24 1.372(7) . ?
C23 C28 1.481(7) . ?
C24 C25 1.386(7) . ?
C25 C26 1.386(6) . ?
C25 C27 1.483(7) . ?
C27 F8 1.298(6) . ?
C27 F9 1.331(6) . ?
C27 F7 1.339(6) . ?
C28 F12' 1.295(9) . ?
C28 F11' 1.304(10) . ?
C28 F10 1.312(10) . ?
C28 F11 1.317(9) . ?
C28 F10' 1.351(8) . ?
C28 F12 1.356(9) . ?
C29 C34 1.397(5) . ?
C29 C30 1.400(5) . ?
C29 B1 1.635(6) . ?
C30 C31 1.390(5) . ?
C31 C32 1.385(5) . ?
C31 C36 1.486(6) . ?
C32 C33 1.382(5) . ?
C33 C34 1.385(5) . ?
C33 C35 1.488(6) . ?
C35 F2' 1.255(13) . ?
C35 F5' 1.265(14) . ?
C35 F2 1.309(7) . ?
C35 F1 1.313(6) . ?
C35 F5 1.342(7) . ?
C35 F1' 1.342(13) . ?
C36 F4' 1.22(4) . ?
C36 F3' 1.23(2) . ?
C36 F3 1.322(8) . ?
C36 F6 1.337(11) . ?
C36 F4 1.363(8) . ?
C36 F6' 1.37(3) . ?
C37 C42 1.394(5) . ?
C37 C38 1.395(5) . ?
C37 B1 1.633(6) . ?
C38 C39 1.387(5) . ?
C39 C40 1.384(6) . ?
C39 C44 1.486(6) . ?
C40 C41 1.379(6) . ?
C41 C42 1.385(6) . ?
C41 C43 1.490(6) . ?
C43 F21' 1.177(14) . ?
C43 F20 1.19(2) . ?
C43 F19 1.271(12) . ?
C43 F20' 1.41(2) . ?
C43 F21 1.434(12) . ?
C43 F19' 1.49(2) . ?
C44 F18 1.306(6) . ?
C44 F16 1.316(6) . ?
C44 F17 1.316(5) . ?
C45 C46 1.379(10) . ?
C45 O5 1.425(8) . ?
C46 C47 1.452(10) . ?
C47 C48 1.377(10) . ?
C48 O5 1.345(9) . ?
Mg1 O4 2.084(4) . ?
Mg1 O2 2.089(4) . ?
Mg1 O3 2.102(2) 2_655 ?
Mg1 O3 2.102(2) . ?
Mg1 O1 2.107(3) . ?
Mg1 O1 2.107(3) 2_655 ?
C49 C50 1.437(10) . ?
C49 C49 1.490(13) 2_655 ?
C50 O6 1.316(8) . ?
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
_geom_hbond_publ_flag
C2 H2A F12'^b 0.99 2.56 3.494(9) 158.1 5_666 yes
C4 H4A O5 0.99 2.45 3.409(7) 162.9 8_556 yes
C8 H8A O5 0.99 2.42 3.366(6) 160.4 7 yes
C8 H8B F2^a 0.99 2.59 3.551(7) 165.3 6_565 yes
C9 H9A F2^a 0.99 2.47 3.426(8) 162.2 5_666 yes
C10 H10B F21'^b 0.99 2.55 3.10(2) 115.0 2_665 yes
C12 H12A F23'^b 0.99 2.09 2.983(15) 149.5 . yes
C12 H12B F10'^b 0.99 2.53 3.459(13) 156.3 2_655 yes
C47 H47B F22^a 0.99 2.49 3.422(12) 157.6 . yes
C48 H48A F11^a 0.99 2.59 3.472(12) 148.6 8_455 yes
C49 H49B F11^a 0.99 2.59 3.501(12) 152.8 2_655 yes
C2 H2A F12'^b 0.99 2.56 3.494(9) 158.1 5_666 yes
C4 H4A O5 0.99 2.45 3.409(7) 162.9 8_556 yes
C8 H8A O5 0.99 2.42 3.366(6) 160.4 7 yes
C8 H8B F2^a 0.99 2.59 3.551(7) 165.3 6_565 yes
C9 H9A F2^a 0.99 2.47 3.426(8) 162.2 5_666 yes
C10 H10B F21'^b 0.99 2.55 3.10(2) 115.0 2_665 yes
C12 H12A F23'^b 0.99 2.09 2.983(15) 149.5 . yes
C12 H12B F10'^b 0.99 2.53 3.459(13) 156.3 2_655 yes
C47 H47B F22^a 0.99 2.49 3.422(12) 157.6 . yes
C48 H48A F11^a 0.99 2.59 3.472(12) 148.6 8_455 yes
C49 H49B F11^a 0.99 2.59 3.501(12) 152.8 2_655 yes
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
O1 C1 C2 C3 -34.6(6) . . . . ?
C1 C2 C3 C4 39.5(6) . . . . ?
C2 C3 C4 O1 -30.4(6) . . . . ?
C6 C7 C8 O3 22.4(10) . . . . ?
C6' C7 C8 O3 -11.1(12) . . . . ?
O4 C9 C10 C10 15.1(12) . . . 2_655 ?
O2 C11 C12 C12 23.0(14) . . . 2_655 ?
C18 C13 C14 C15 -0.1(6) . . . . ?
B1 C13 C14 C15 -171.7(4) . . . . ?
C13 C14 C15 C16 -0.9(6) . . . . ?
C13 C14 C15 C19 174.9(4) . . . . ?
C14 C15 C16 C17 1.6(6) . . . . ?
C19 C15 C16 C17 -174.2(4) . . . . ?
C15 C16 C17 C18 -1.3(7) . . . . ?
C15 C16 C17 C20 178.4(5) . . . . ?
C16 C17 C18 C13 0.3(7) . . . . ?
C20 C17 C18 C13 -179.4(5) . . . . ?
C14 C13 C18 C17 0.5(6) . . . . ?
B1 C13 C18 C17 171.9(4) . . . . ?
C14 C15 C19 F15 -82.7(5) . . . . ?
C16 C15 C19 F15 93.1(5) . . . . ?
C14 C15 C19 F13 156.9(4) . . . . ?
C16 C15 C19 F13 -27.3(6) . . . . ?
C14 C15 C19 F14 36.3(5) . . . . ?
C16 C15 C19 F14 -147.9(4) . . . . ?
C16 C17 C20 F24' -119.3(15) . . . . ?
C18 C17 C20 F24' 60.4(17) . . . . ?
C16 C17 C20 F22' 24.3(14) . . . . ?
C18 C17 C20 F22' -156.1(13) . . . . ?
C16 C17 C20 F24 -168.2(8) . . . . ?
C18 C17 C20 F24 11.4(11) . . . . ?
C16 C17 C20 F23 64.6(8) . . . . ?
C18 C17 C20 F23 -115.8(7) . . . . ?
C16 C17 C20 F22 -48.7(8) . . . . ?
C18 C17 C20 F22 131.0(5) . . . . ?
C16 C17 C20 F23' 123.4(6) . . . . ?
C18 C17 C20 F23' -57.0(8) . . . . ?
C26 C21 C22 C23 0.2(6) . . . . ?
B1 C21 C22 C23 170.9(4) . . . . ?
C21 C22 C23 C24 -0.4(7) . . . . ?
C21 C22 C23 C28 -178.8(4) . . . . ?
C22 C23 C24 C25 0.4(7) . . . . ?
C28 C23 C24 C25 178.8(5) . . . . ?
C23 C24 C25 C26 -0.3(7) . . . . ?
C23 C24 C25 C27 179.6(5) . . . . ?
C24 C25 C26 C21 0.2(6) . . . . ?
C27 C25 C26 C21 -179.8(4) . . . . ?
C22 C21 C26 C25 -0.1(6) . . . . ?
B1 C21 C26 C25 -170.8(4) . . . . ?
C24 C25 C27 F8 178.5(5) . . . . ?
C26 C25 C27 F8 -1.6(7) . . . . ?
C24 C25 C27 F9 -59.3(6) . . . . ?
C26 C25 C27 F9 120.6(5) . . . . ?
C24 C25 C27 F7 55.7(6) . . . . ?
C26 C25 C27 F7 -124.4(5) . . . . ?
C24 C23 C28 F12' -113.3(7) . . . . ?
C22 C23 C28 F12' 65.1(7) . . . . ?
C24 C23 C28 F11' 12.4(9) . . . . ?
C22 C23 C28 F11' -169.1(7) . . . . ?
C24 C23 C28 F10 -168.3(7) . . . . ?
C22 C23 C28 F10 10.2(9) . . . . ?
C24 C23 C28 F11 60.2(8) . . . . ?
C22 C23 C28 F11 -121.4(6) . . . . ?
C24 C23 C28 F10' 131.2(6) . . . . ?
C22 C23 C28 F10' -50.4(7) . . . . ?
C24 C23 C28 F12 -50.4(8) . . . . ?
C22 C23 C28 F12 128.1(6) . . . . ?
C34 C29 C30 C31 0.4(5) . . . . ?
B1 C29 C30 C31 170.2(4) . . . . ?
C29 C30 C31 C32 -1.2(6) . . . . ?
C29 C30 C31 C36 179.0(4) . . . . ?
C30 C31 C32 C33 0.9(6) . . . . ?
C36 C31 C32 C33 -179.3(4) . . . . ?
C31 C32 C33 C34 0.3(6) . . . . ?
C31 C32 C33 C35 -178.2(4) . . . . ?
C32 C33 C34 C29 -1.1(6) . . . . ?
C35 C33 C34 C29 177.3(4) . . . . ?
C30 C29 C34 C33 0.8(5) . . . . ?
B1 C29 C34 C33 -169.1(3) . . . . ?
C32 C33 C35 F2' -1.1(14) . . . . ?
C34 C33 C35 F2' -179.6(13) . . . . ?
C32 C33 C35 F5' -121.8(15) . . . . ?
C34 C33 C35 F5' 59.8(15) . . . . ?
C32 C33 C35 F2 48.9(8) . . . . ?
C34 C33 C35 F2 -129.6(8) . . . . ?
C32 C33 C35 F1 172.2(5) . . . . ?
C34 C33 C35 F1 -6.2(7) . . . . ?
C32 C33 C35 F5 -69.4(7) . . . . ?
C34 C33 C35 F5 112.2(7) . . . . ?
C32 C33 C35 F1' 118.9(15) . . . . ?
C34 C33 C35 F1' -59.6(15) . . . . ?
C32 C31 C36 F4' -137(2) . . . . ?
C30 C31 C36 F4' 43(2) . . . . ?
C32 C31 C36 F3' -4(3) . . . . ?
C30 C31 C36 F3' 176(3) . . . . ?
C32 C31 C36 F3 76.4(9) . . . . ?
C30 C31 C36 F3 -103.8(8) . . . . ?
C32 C31 C36 F6 -160.6(7) . . . . ?
C30 C31 C36 F6 19.2(8) . . . . ?
C32 C31 C36 F4 -42.4(8) . . . . ?
C30 C31 C36 F4 137.4(7) . . . . ?
C32 C31 C36 F6' 110(2) . . . . ?
C30 C31 C36 F6' -70(2) . . . . ?
C42 C37 C38 C39 0.7(5) . . . . ?
B1 C37 C38 C39 172.4(4) . . . . ?
C37 C38 C39 C40 -0.3(6) . . . . ?
C37 C38 C39 C44 -176.7(4) . . . . ?
C38 C39 C40 C41 -0.6(6) . . . . ?
C44 C39 C40 C41 175.8(4) . . . . ?
C39 C40 C41 C42 1.1(6) . . . . ?
C39 C40 C41 C43 -178.4(4) . . . . ?
C40 C41 C42 C37 -0.7(6) . . . . ?
C43 C41 C42 C37 178.8(4) . . . . ?
C38 C37 C42 C41 -0.2(6) . . . . ?
B1 C37 C42 C41 -172.0(4) . . . . ?
C40 C41 C43 F21' -156(3) . . . . ?
C42 C41 C43 F21' 24(3) . . . . ?
C40 C41 C43 F20 56.7(12) . . . . ?
C42 C41 C43 F20 -122.8(11) . . . . ?
C40 C41 C43 F19 -75.6(15) . . . . ?
C42 C41 C43 F19 105.0(15) . . . . ?
C40 C41 C43 F20' 56.0(8) . . . . ?
C42 C41 C43 F20' -123.4(7) . . . . ?
C40 C41 C43 F21 165.2(9) . . . . ?
C42 C41 C43 F21 -14.3(10) . . . . ?
C40 C41 C43 F19' -44.3(15) . . . . ?
C42 C41 C43 F19' 136.3(14) . . . . ?
C40 C39 C44 F18 -78.9(6) . . . . ?
C38 C39 C44 F18 97.5(5) . . . . ?
C40 C39 C44 F16 161.0(4) . . . . ?
C38 C39 C44 F16 -22.6(6) . . . . ?
C40 C39 C44 F17 41.5(6) . . . . ?
C38 C39 C44 F17 -142.1(4) . . . . ?
O5 C45 C46 C47 6.4(14) . . . . ?
C45 C46 C47 C48 -11.0(15) . . . . ?
C46 C47 C48 O5 12.1(16) . . . . ?
C42 C37 B1 C29 -151.6(3) . . . . ?
C38 C37 B1 C29 37.2(5) . . . . ?
C42 C37 B1 C13 86.0(4) . . . . ?
C38 C37 B1 C13 -85.3(4) . . . . ?
C42 C37 B1 C21 -35.9(5) . . . . ?
C38 C37 B1 C21 152.8(3) . . . . ?
C34 C29 B1 C37 -155.9(3) . . . . ?
C30 C29 B1 C37 34.9(5) . . . . ?
C34 C29 B1 C13 -39.4(5) . . . . ?
C30 C29 B1 C13 151.4(3) . . . . ?
C34 C29 B1 C21 81.5(4) . . . . ?
C30 C29 B1 C21 -87.7(4) . . . . ?
C18 C13 B1 C37 -87.8(4) . . . . ?
C14 C13 B1 C37 83.1(4) . . . . ?
C18 C13 B1 C29 149.4(4) . . . . ?
C14 C13 B1 C29 -39.7(5) . . . . ?
C18 C13 B1 C21 34.9(5) . . . . ?
C14 C13 B1 C21 -154.2(3) . . . . ?
C22 C21 B1 C37 154.3(3) . . . . ?
C26 C21 B1 C37 -35.5(5) . . . . ?
C22 C21 B1 C29 -83.2(4) . . . . ?
C26 C21 B1 C29 87.0(4) . . . . ?
C22 C21 B1 C13 38.1(5) . . . . ?
C26 C21 B1 C13 -151.8(3) . . . . ?
C3 C4 O1 C1 8.9(5) . . . . ?
C3 C4 O1 Mg1 -172.6(3) . . . . ?
C2 C1 O1 C4 16.2(5) . . . . ?
C2 C1 O1 Mg1 -162.3(3) . . . . ?
C12 C11 O2 C11 -8.1(5) . . . 2_655 ?
C12 C11 O2 Mg1 171.9(5) . . . . ?
C6' C5 O3 C8 18.3(10) . . . . ?
C6 C5 O3 C8 -12.9(8) . . . . ?
C6' C5 O3 Mg1 -162.7(10) . . . . ?
C6 C5 O3 Mg1 166.1(7) . . . . ?
C7 C8 O3 C5 -4.8(5) . . . . ?
C7 C8 O3 Mg1 176.2(4) . . . . ?
C10 C9 O4 C9 -5.8(5) . . . 2_655 ?
C10 C9 O4 Mg1 174.2(5) . . . . ?
C47 C48 O5 C45 -8.4(14) . . . . ?
C46 C45 O5 C48 0.8(13) . . . . ?
C8 C7 C6 C5 -30.5(13) . . . . ?
O3 C5 C6 C7 27.4(13) . . . . ?
C8 C7 C6' C5 22.2(16) . . . . ?
O3 C5 C6' C7 -25.1(16) . . . . ?
C49 C49 C50 O6 -2.8(12) 2_655 . . . ?
C49 C50 O6 C50 1.1(5) . . . 2_655 ?
