#------------------------------------------------------------------------------
#$Date: 2023-05-05 05:20:12 +0300 (Fri, 05 May 2023) $
#$Revision: 283307 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/21/7712130.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_7712130
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_sum            'C58 H56 B F24 Mg N3 O2'
_chemical_formula_weight         1318.17
_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                 106.948(5)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   54.944(5)
_cell_length_b                   17.9070(14)
_cell_length_c                   20.1401(16)
_cell_measurement_reflns_used    7868
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.4
_cell_measurement_theta_min      2.8
_cell_volume                     18955(3)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2016)'
_computing_data_collection       'APEX2 (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa Apex2 CCD'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1182
_diffrn_reflns_av_unetI/netI     0.0607
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       65
_diffrn_reflns_limit_h_min       -65
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            246170
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.029
_diffrn_source                   'Sealed tube'
_exptl_absorpt_coefficient_mu    0.141
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_description       block
_exptl_crystal_F_000             8088
_exptl_crystal_size_max          0.105
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.085
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1708
_refine_ls_number_reflns         16669
_refine_ls_number_restraints     5595
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.1606
_refine_ls_R_factor_gt           0.0722
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0251P)²+63.1278P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1264
_refine_ls_wR_factor_ref         0.1749
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8617
_reflns_number_total             16669
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00018d2.cif
_cod_data_source_block           2a
_cod_depositor_comments
'Adding full bibliography for 7712126--7712130.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7712130
_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   0.985
_shelx_estimated_absorpt_t_max   0.988
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 0.15590(11) 0.0775(3) -0.4226(3) 0.0884(18) Uani 1 1 d D U . . .
H1A H 0.143914 0.111703 -0.451367 0.133 Uiso 1 1 calc R U . . .
H1B H 0.171652 0.079973 -0.434104 0.133 Uiso 1 1 calc R U . . .
H1C H 0.158800 0.090647 -0.374727 0.133 Uiso 1 1 calc R U . . .
C2 C 0.12122(9) 0.0005(4) -0.4177(3) 0.0915(19) Uani 1 1 d D U . . .
H2A H 0.110072 0.037496 -0.445039 0.137 Uiso 1 1 calc R U . . .
H2B H 0.124173 0.011398 -0.369279 0.137 Uiso 1 1 calc R U . . .
H2C H 0.113530 -0.047919 -0.427802 0.137 Uiso 1 1 calc R U . . .
C3 C 0.14180(9) -0.0212(3) -0.5080(2) 0.0725(15) Uani 1 1 d D U . . .
H3A H 0.133852 0.019554 -0.538311 0.087 Uiso 1 1 calc R U . . .
H3B H 0.130446 -0.063843 -0.518753 0.087 Uiso 1 1 calc R U . . .
C4 C 0.16654(9) -0.0409(3) -0.5209(2) 0.0690(14) Uani 1 1 d D U . . .
H4A H 0.163479 -0.056445 -0.568793 0.083 Uiso 1 1 calc R U . . .
H4B H 0.177576 0.002490 -0.512975 0.083 Uiso 1 1 calc R U . . .
C5 C 0.16789(11) -0.1743(3) -0.5052(3) 0.0863(17) Uani 1 1 d D U . . .
H5A H 0.149824 -0.173716 -0.512492 0.129 Uiso 1 1 calc R U . . .
H5B H 0.175310 -0.214546 -0.474404 0.129 Uiso 1 1 calc R U . . .
H5C H 0.171364 -0.181241 -0.548788 0.129 Uiso 1 1 calc R U . . .
C6 C 0.20656(10) -0.1043(3) -0.4672(3) 0.0785(15) Uani 1 1 d D U . . .
H6A H 0.208999 -0.099060 -0.512764 0.094 Uiso 1 1 calc R U . . .
H6B H 0.213456 -0.152304 -0.448431 0.094 Uiso 1 1 calc R U . . .
C7 C 0.22055(9) -0.0436(3) -0.4210(2) 0.0745(15) Uani 1 1 d D U . . .
H7A H 0.238684 -0.049907 -0.413510 0.089 Uiso 1 1 calc R U . . .
H7B H 0.215654 0.004286 -0.443485 0.089 Uiso 1 1 calc R U . . .
C8 C 0.23024(9) -0.1011(3) -0.3068(3) 0.0750(15) Uani 1 1 d D U . . .
H8A H 0.226521 -0.149196 -0.328506 0.112 Uiso 1 1 calc R U . . .
H8B H 0.226099 -0.101339 -0.263672 0.112 Uiso 1 1 calc R U . . .
H8C H 0.248013 -0.090356 -0.298139 0.112 Uiso 1 1 calc R U . . .
C9 C 0.22231(9) 0.0290(3) -0.3186(3) 0.0769(15) Uani 1 1 d D U . . .
H9A H 0.218224 0.029657 -0.275386 0.115 Uiso 1 1 calc R U . . .
H9B H 0.213153 0.068011 -0.348127 0.115 Uiso 1 1 calc R U . . .
H9C H 0.240260 0.036628 -0.309951 0.115 Uiso 1 1 calc R U . . .
C10 C 0.13740(11) -0.1995(3) -0.3735(4) 0.103(2) Uani 1 1 d D U . . .
H10A H 0.128545 -0.164742 -0.409301 0.123 Uiso 1 1 calc R U . . .
H10B H 0.131136 -0.191434 -0.333723 0.123 Uiso 1 1 calc R U . . .
C11 C 0.13047(14) -0.2740(4) -0.3987(4) 0.136(3) Uani 1 1 d D U . . .
H11A H 0.137095 -0.283996 -0.436944 0.204 Uiso 1 1 calc R U . . .
H11B H 0.112273 -0.278450 -0.413802 0.204 Uiso 1 1 calc R U . . .
H11C H 0.137426 -0.309217 -0.362147 0.204 Uiso 1 1 calc R U . . .
C12 C 0.17644(13) -0.2150(3) -0.2870(3) 0.064(2) Uani 0.787(9) 1 d D U P A 1
H12A H 0.163871 -0.230577 -0.264526 0.077 Uiso 0.787(9) 1 calc R U P A 1
H12B H 0.187689 -0.179074 -0.257104 0.077 Uiso 0.787(9) 1 calc R U P A 1
C13 C 0.19142(19) -0.2812(4) -0.2981(5) 0.092(3) Uani 0.787(9) 1 d D U P A 1
H13A H 0.179984 -0.319763 -0.321539 0.138 Uiso 0.787(9) 1 calc R U P A 1
H13B H 0.201701 -0.299532 -0.254035 0.138 Uiso 0.787(9) 1 calc R U P A 1
H13C H 0.202195 -0.266802 -0.325825 0.138 Uiso 0.787(9) 1 calc R U P A 1
C12' C 0.1820(4) -0.2438(12) -0.3391(12) 0.081(5) Uani 0.213(9) 1 d D U P A 2
H12C H 0.195949 -0.232521 -0.357905 0.097 Uiso 0.213(9) 1 calc R U P A 2
H12D H 0.173507 -0.288245 -0.362264 0.097 Uiso 0.213(9) 1 calc R U P A 2
C13' C 0.1926(7) -0.259(2) -0.2611(12) 0.088(9) Uani 0.213(9) 1 d D U P A 2
H13D H 0.197461 -0.213193 -0.236665 0.132 Uiso 0.213(9) 1 calc R U P A 2
H13E H 0.207257 -0.291331 -0.252926 0.132 Uiso 0.213(9) 1 calc R U P A 2
H13F H 0.179849 -0.283540 -0.244805 0.132 Uiso 0.213(9) 1 calc R U P A 2
C14 C 0.16103(8) -0.0455(2) -0.2347(2) 0.0508(11) Uani 1 1 d . U . . .
H14 H 0.147797 -0.082462 -0.254924 0.061 Uiso 1 1 calc R U . . .
C15 C 0.14790(9) 0.0260(3) -0.2232(2) 0.0612(13) Uani 1 1 d . U . . .
C16 C 0.12475(11) 0.0226(4) -0.2100(3) 0.0929(18) Uani 1 1 d . U . . .
H16 H 0.117096 -0.023408 -0.208524 0.111 Uiso 1 1 calc R U . . .
C17 C 0.11265(15) 0.0881(6) -0.1989(4) 0.130(3) Uani 1 1 d . U . . .
H17 H 0.096731 0.086181 -0.191441 0.155 Uiso 1 1 calc R U . . .
C18 C 0.12433(18) 0.1537(5) -0.1990(4) 0.132(3) Uani 1 1 d . U . . .
H18 H 0.116594 0.196932 -0.189388 0.158 Uiso 1 1 calc R U . . .
C19 C 0.14701(15) 0.1596(4) -0.2128(3) 0.110(2) Uani 1 1 d . U . . .
H19 H 0.154400 0.206005 -0.214656 0.132 Uiso 1 1 calc R U . . .
C20 C 0.15886(12) 0.0940(3) -0.2240(3) 0.0805(16) Uani 1 1 d . U . . .
H20 H 0.174642 0.096800 -0.232160 0.097 Uiso 1 1 calc R U . . .
C21 C 0.17738(9) -0.0762(2) -0.1655(2) 0.0510(11) Uani 1 1 d . U . . .
C22 C 0.16791(11) -0.1271(3) -0.1273(2) 0.0698(14) Uani 1 1 d . U . . .
H22 H 0.151015 -0.142320 -0.142970 0.084 Uiso 1 1 calc R U . . .
C23 C 0.18407(14) -0.1556(3) -0.0647(3) 0.0810(16) Uani 1 1 d . U . . .
H23 H 0.177784 -0.189814 -0.039134 0.097 Uiso 1 1 calc R U . . .
C24 C 0.20867(14) -0.1335(3) -0.0416(3) 0.0888(18) Uani 1 1 d . U . . .
H24 H 0.219211 -0.153271 -0.000533 0.107 Uiso 1 1 calc R U . . .
C25 C 0.21806(11) -0.0828(3) -0.0776(3) 0.0804(16) Uani 1 1 d . U . . .
H25 H 0.234908 -0.067296 -0.061250 0.097 Uiso 1 1 calc R U . . .
C26 C 0.20225(9) -0.0543(3) -0.1392(2) 0.0637(13) Uani 1 1 d . U . . .
H26 H 0.208753 -0.019106 -0.163409 0.076 Uiso 1 1 calc R U . . .
N1 N 0.14568(7) 0.0013(2) -0.43435(17) 0.0595(10) Uani 1 1 d D U . . .
N2 N 0.17900(7) -0.1022(2) -0.47385(17) 0.0579(10) Uani 1 1 d D U . . .
N3 N 0.21510(6) -0.0438(2) -0.35280(18) 0.0547(9) Uani 1 1 d D U . . .
O1 O 0.17503(5) -0.03484(16) -0.28089(13) 0.0515(7) Uani 1 1 d . U . . .
O2 O 0.16387(6) -0.18090(16) -0.35342(15) 0.0595(8) Uani 1 1 d D U . . .
Mg1 Mg 0.17471(2) -0.07121(7) -0.36806(6) 0.0403(3) Uani 1 1 d D U . . .
C27 C 0.33316(7) 0.0210(2) -0.25816(19) 0.0388(9) Uani 1 1 d . U . . .
C28 C 0.35441(7) 0.0664(2) -0.2531(2) 0.0436(10) Uani 1 1 d . U . . .
H28 H 0.368891 0.059731 -0.215672 0.052 Uiso 1 1 calc R U . . .
C29 C 0.35463(8) 0.1207(2) -0.3015(2) 0.0502(11) Uani 1 1 d D U . . .
C30 C 0.33344(9) 0.1333(2) -0.3570(2) 0.0562(12) Uani 1 1 d . U . . .
H30 H 0.333645 0.169610 -0.389874 0.067 Uiso 1 1 calc R U . . .
C31 C 0.31205(8) 0.0913(2) -0.3630(2) 0.0525(11) Uani 1 1 d D U . . .
C32 C 0.31199(8) 0.0366(2) -0.3146(2) 0.0447(10) Uani 1 1 d . U . . .
H32 H 0.297209 0.009073 -0.319717 0.054 Uiso 1 1 calc R U . . .
C33 C 0.37810(10) 0.1649(3) -0.2957(3) 0.0710(14) Uani 1 1 d D U . . .
C34 C 0.28871(11) 0.1043(3) -0.4226(3) 0.0763(15) Uani 1 1 d D U . . .
C35 C 0.31165(7) -0.1070(2) -0.2265(2) 0.0389(9) Uani 1 1 d . U . . .
C36 C 0.30718(7) -0.1391(2) -0.2920(2) 0.0416(10) Uani 1 1 d . U . . .
H36 H 0.315010 -0.118554 -0.322972 0.050 Uiso 1 1 calc R U . . .
C37 C 0.29161(8) -0.2000(2) -0.3125(2) 0.0437(10) Uani 1 1 d D U . . .
C38 C 0.28005(8) -0.2332(2) -0.2680(2) 0.0468(10) Uani 1 1 d . U . . .
H38 H 0.269768 -0.275041 -0.281585 0.056 Uiso 1 1 calc R U . . .
C39 C 0.28404(8) -0.2033(2) -0.2031(2) 0.0447(10) Uani 1 1 d D U . . .
C40 C 0.29945(7) -0.1411(2) -0.1831(2) 0.0433(10) Uani 1 1 d . U . . .
H40 H 0.301702 -0.121471 -0.138956 0.052 Uiso 1 1 calc R U . . .
C41 C 0.28622(9) -0.2299(3) -0.3843(3) 0.0611(13) Uani 1 1 d D U . . .
C42 C 0.27183(10) -0.2372(3) -0.1533(3) 0.0676(14) Uani 1 1 d D U . . .
C43 C 0.32802(7) 0.00422(19) -0.13438(19) 0.0383(9) Uani 1 1 d . U . . .
C44 C 0.30366(7) 0.03146(17) -0.14008(19) 0.0429(10) Uani 1 1 d . U . . .
H44 H 0.290795 0.022566 -0.181025 0.051 Uiso 1 1 calc R U . . .
C45 C 0.29775(8) 0.0708(2) -0.0881(2) 0.0481(10) Uani 1 1 d D U . . .
C46 C 0.31632(9) 0.0845(2) -0.0265(2) 0.0576(12) Uani 1 1 d . U . . .
H46 H 0.312472 0.110303 0.009293 0.069 Uiso 1 1 calc R U . . .
C47 C 0.34054(8) 0.0595(2) -0.0189(2) 0.0522(11) Uani 1 1 d D U . . .
C48 C 0.34616(8) 0.0208(2) -0.0723(2) 0.0462(10) Uani 1 1 d . U . . .
H48 H 0.362828 0.005306 -0.066194 0.055 Uiso 1 1 calc R U . . .
C49 C 0.27165(10) 0.0995(3) -0.0975(3) 0.0705(14) Uani 1 1 d D U . . .
C50 C 0.36073(11) 0.0745(3) 0.0471(3) 0.0811(16) Uani 1 1 d D U . . .
C51 C 0.35974(7) -0.0896(2) -0.1759(2) 0.0409(10) Uani 1 1 d . U . . .
C52 C 0.36543(8) -0.1335(2) -0.1161(2) 0.0510(11) Uani 1 1 d . U . . .
H52 H 0.354869 -0.130916 -0.087573 0.061 Uiso 1 1 calc R U . . .
C53 C 0.38627(9) -0.1808(2) -0.0978(2) 0.0600(12) Uani 1 1 d D U . . .
C54 C 0.40208(9) -0.1870(3) -0.1392(3) 0.0630(13) Uani 1 1 d . U . . .
H54 H 0.416005 -0.219018 -0.127183 0.076 Uiso 1 1 calc R U . . .
C55 C 0.39696(8) -0.1452(2) -0.1984(2) 0.0527(11) Uani 1 1 d . U . . .
C56 C 0.37608(7) -0.0979(2) -0.2167(2) 0.0452(10) Uani 1 1 d . U . . .
H56 H 0.372892 -0.070786 -0.257700 0.054 Uiso 1 1 calc R U . . .
C57 C 0.41420(10) -0.1492(3) -0.2431(3) 0.0772(15) Uani 1 1 d D U . . .
C58 C 0.39176(13) -0.2248(4) -0.0325(3) 0.0894(18) Uani 1 1 d D U . . .
B1 B 0.33341(8) -0.0416(3) -0.1990(2) 0.0398(11) Uani 1 1 d . U . . .
F1 F 0.37321(16) 0.2331(5) -0.3139(9) 0.131(4) Uani 0.571(7) 1 d D U P B 3
F2 F 0.3941(2) 0.1650(7) -0.2329(4) 0.110(4) Uani 0.571(7) 1 d D U P B 3
F3 F 0.39055(17) 0.1357(7) -0.3353(7) 0.129(4) Uani 0.571(7) 1 d D U P B 3
F4 F 0.2694(2) 0.0647(9) -0.4232(8) 0.156(5) Uani 0.571(7) 1 d D U P B 3
F5 F 0.2812(2) 0.1745(5) -0.4261(7) 0.122(3) Uani 0.571(7) 1 d D U P B 3
F6 F 0.2935(2) 0.0934(11) -0.4824(4) 0.147(4) Uani 0.571(7) 1 d D U P B 3
F7 F 0.2832(4) -0.3020(6) -0.3932(12) 0.091(5) Uani 0.571(7) 1 d D U P B 3
F8 F 0.2641(2) -0.2006(11) -0.4215(12) 0.106(6) Uani 0.571(7) 1 d D U P B 3
F9 F 0.3025(3) -0.2085(8) -0.4172(8) 0.089(5) Uani 0.571(7) 1 d D U P B 3
F10 F 0.2610(2) -0.3020(4) -0.1729(6) 0.095(3) Uani 0.571(7) 1 d D U P B 3
F11 F 0.2531(2) -0.1935(5) -0.1459(7) 0.133(4) Uani 0.571(7) 1 d D U P B 3
F12 F 0.2878(2) -0.2472(8) -0.0919(4) 0.147(5) Uani 0.571(7) 1 d D U P B 3
F13 F 0.25598(15) 0.0959(6) -0.1610(4) 0.097(3) Uani 0.571(7) 1 d D U P B 3
F14 F 0.27315(13) 0.1765(3) -0.0863(4) 0.081(2) Uani 0.571(7) 1 d D U P B 3
F15 F 0.2602(3) 0.0758(6) -0.0538(6) 0.105(4) Uani 0.571(7) 1 d D U P B 3
F16 F 0.35189(17) 0.0895(10) 0.0986(4) 0.112(4) Uani 0.512(11) 1 d D U P C 3
F17 F 0.3767(3) 0.1236(9) 0.0424(5) 0.127(4) Uani 0.512(11) 1 d D U P C 3
F18 F 0.3749(3) 0.0116(7) 0.0684(6) 0.140(4) Uani 0.512(11) 1 d D U P C 3
F19 F 0.43426(18) -0.1079(7) -0.2178(6) 0.130(4) Uani 0.571(7) 1 d D U P B 3
F20 F 0.42458(17) -0.2199(4) -0.2372(5) 0.107(3) Uani 0.571(7) 1 d D U P B 3
F21 F 0.40438(19) -0.1392(8) -0.3069(5) 0.113(4) Uani 0.571(7) 1 d D U P B 3
F22 F 0.3739(2) -0.2248(8) -0.0013(8) 0.143(5) Uani 0.571(7) 1 d D U P B 3
F23 F 0.3957(2) -0.2967(5) -0.0428(7) 0.124(4) Uani 0.571(7) 1 d D U P B 3
F24 F 0.4125(2) -0.2035(6) 0.0144(7) 0.148(6) Uani 0.571(7) 1 d D U P B 3
F1' F 0.3825(3) 0.1854(10) -0.3532(5) 0.125(5) Uani 0.429(7) 1 d D U P B 4
F2' F 0.3787(3) 0.2308(7) -0.2624(9) 0.113(4) Uani 0.429(7) 1 d D U P B 4
F3' F 0.3994(2) 0.1346(8) -0.2596(10) 0.117(5) Uani 0.429(7) 1 d D U P B 4
F4' F 0.2814(3) 0.0405(6) -0.4560(7) 0.100(4) Uani 0.429(7) 1 d D U P B 4
F5' F 0.2690(2) 0.1225(12) -0.4027(5) 0.113(5) Uani 0.429(7) 1 d D U P B 4
F6' F 0.2914(3) 0.1503(11) -0.4677(8) 0.132(5) Uani 0.429(7) 1 d D U P B 4
F7' F 0.2871(4) -0.3056(6) -0.3798(14) 0.072(5) Uani 0.429(7) 1 d D U P B 4
F8' F 0.2643(3) -0.2143(14) -0.4307(15) 0.090(6) Uani 0.429(7) 1 d D U P B 4
F9' F 0.3049(4) -0.2136(11) -0.4121(12) 0.093(7) Uani 0.429(7) 1 d D U P B 4
F10' F 0.2871(3) -0.2900(7) -0.1163(7) 0.121(5) Uani 0.429(7) 1 d D U P B 4
F11' F 0.2513(3) -0.2727(9) -0.1829(7) 0.127(6) Uani 0.429(7) 1 d D U P B 4
F12' F 0.2678(3) -0.1958(6) -0.1072(6) 0.087(3) Uani 0.429(7) 1 d D U P B 4
F13' F 0.2655(2) 0.1568(9) -0.1315(10) 0.161(6) Uani 0.429(7) 1 d D U P B 4
F14' F 0.2657(3) 0.1041(10) -0.0403(6) 0.108(5) Uani 0.429(7) 1 d D U P B 4
F15' F 0.25475(19) 0.0469(8) -0.1300(8) 0.135(5) Uani 0.429(7) 1 d D U P B 4
F16' F 0.3597(3) 0.1494(5) 0.0653(6) 0.130(4) Uani 0.488(11) 1 d D U P C 4
F17' F 0.38363(15) 0.0682(10) 0.0457(5) 0.106(4) Uani 0.488(11) 1 d D U P C 4
F18' F 0.3582(3) 0.0390(9) 0.0995(5) 0.129(5) Uani 0.488(11) 1 d D U P C 4
F19' F 0.4358(2) -0.1792(10) -0.2216(7) 0.124(5) Uani 0.429(7) 1 d D U P B 4
F20' F 0.4021(3) -0.1791(8) -0.3042(7) 0.119(5) Uani 0.429(7) 1 d D U P B 4
F21' F 0.4190(3) -0.0792(5) -0.2665(8) 0.122(4) Uani 0.429(7) 1 d D U P B 4
F22' F 0.3702(3) -0.2504(8) -0.0228(10) 0.111(5) Uani 0.429(7) 1 d D U P B 4
F23' F 0.4069(3) -0.2795(9) -0.0276(9) 0.148(6) Uani 0.429(7) 1 d D U P B 4
F24' F 0.4017(3) -0.1803(9) 0.0223(9) 0.120(5) Uani 0.429(7) 1 d D U P B 4
C59 C 0.5591(2) -0.0589(8) 0.3418(9) 0.101(5) Uani 0.5 1 d D U P D -5
H59A H 0.556609 -0.010521 0.359177 0.151 Uiso 0.5 1 calc R U P D -5
H59B H 0.560862 -0.054003 0.295919 0.151 Uiso 0.5 1 calc R U P D -5
H59C H 0.574225 -0.081150 0.371816 0.151 Uiso 0.5 1 calc R U P D -5
C60 C 0.5327(2) -0.1059(7) 0.4092(5) 0.108(4) Uani 0.5 1 d D U P D -5
H60A H 0.516014 -0.124445 0.405567 0.161 Uiso 0.5 1 calc R U P D -5
H60B H 0.534308 -0.055678 0.426548 0.161 Uiso 0.5 1 calc R U P D -5
H60C H 0.545200 -0.136973 0.440341 0.161 Uiso 0.5 1 calc R U P D -5
C61 C 0.5443(4) -0.1806(8) 0.3186(9) 0.108(5) Uani 0.5 1 d D U P D -5
H61A H 0.545501 -0.215045 0.356540 0.129 Uiso 0.5 1 calc R U P D -5
H61B H 0.561159 -0.176094 0.312915 0.129 Uiso 0.5 1 calc R U P D -5
C62 C 0.5259(2) -0.2174(7) 0.2486(8) 0.100(4) Uani 0.5 1 d D U P D -5
H62A H 0.528543 -0.195167 0.207418 0.121 Uiso 0.5 1 calc R U P D -5
H62B H 0.528384 -0.270972 0.247614 0.121 Uiso 0.5 1 calc R U P D -5
C63 C 0.4975(3) -0.2281(6) 0.3207(6) 0.094(4) Uani 0.5 1 d D U P D -5
H63A H 0.503081 -0.279079 0.326757 0.142 Uiso 0.5 1 calc R U P D -5
H63B H 0.479921 -0.225398 0.319649 0.142 Uiso 0.5 1 calc R U P D -5
H63C H 0.507564 -0.198537 0.358496 0.142 Uiso 0.5 1 calc R U P D -5
C64 C 0.4798(2) -0.2279(7) 0.1948(8) 0.097(4) Uani 0.5 1 d D U P D -5
H64A H 0.475168 -0.279176 0.200776 0.117 Uiso 0.5 1 calc R U P D -5
H64B H 0.483499 -0.221901 0.150852 0.117 Uiso 0.5 1 calc R U P D -5
C65 C 0.4580(4) -0.1638(8) 0.2069(10) 0.114(6) Uani 0.5 1 d D U P D -5
H65A H 0.445227 -0.160311 0.162064 0.137 Uiso 0.5 1 calc R U P D -5
H65B H 0.449710 -0.188712 0.237210 0.137 Uiso 0.5 1 calc R U P D -5
C66 C 0.4531(2) -0.0720(8) 0.2952(6) 0.113(4) Uani 0.5 1 d D U P D -5
H66A H 0.456752 -0.021688 0.311470 0.169 Uiso 0.5 1 calc R U P D -5
H66B H 0.461795 -0.106173 0.331071 0.169 Uiso 0.5 1 calc R U P D -5
H66C H 0.435110 -0.080695 0.283461 0.169 Uiso 0.5 1 calc R U P D -5
C67 C 0.4493(2) -0.0260(8) 0.1820(9) 0.110(6) Uani 0.5 1 d D U P D -5
H67A H 0.431175 -0.031634 0.170506 0.165 Uiso 0.5 1 calc R U P D -5
H67B H 0.454579 -0.031851 0.140862 0.165 Uiso 0.5 1 calc R U P D -5
H67C H 0.454062 0.022682 0.201329 0.165 Uiso 0.5 1 calc R U P D -5
C68 C 0.4988(2) 0.0615(6) 0.3631(5) 0.077(3) Uani 0.5 1 d D U P D -5
H68A H 0.494431 0.017859 0.385786 0.092 Uiso 0.5 1 calc R U P D -5
H68B H 0.483996 0.093955 0.350576 0.092 Uiso 0.5 1 calc R U P D -5
C69 C 0.5203(3) 0.1020(7) 0.4139(7) 0.114(5) Uani 0.5 1 d D U P D -5
H69A H 0.533840 0.067499 0.433820 0.172 Uiso 0.5 1 calc R U P D -5
H69B H 0.514369 0.123467 0.449968 0.172 Uiso 0.5 1 calc R U P D -5
H69C H 0.526481 0.140928 0.390183 0.172 Uiso 0.5 1 calc R U P D -5
C70 C 0.5132(2) 0.0982(6) 0.2672(6) 0.090(4) Uani 0.5 1 d D U P D -5
H70A H 0.517589 0.079591 0.226937 0.108 Uiso 0.5 1 calc R U P D -5
H70B H 0.528468 0.119038 0.299106 0.108 Uiso 0.5 1 calc R U P D -5
C71 C 0.4932(4) 0.1592(7) 0.245(2) 0.128(8) Uani 0.5 1 d D U P D -5
H71A H 0.477535 0.137718 0.216962 0.192 Uiso 0.5 1 calc R U P D -5
H71B H 0.498940 0.195944 0.217913 0.192 Uiso 0.5 1 calc R U P D -5
H71C H 0.490559 0.182415 0.284976 0.192 Uiso 0.5 1 calc R U P D -5
C72 C 0.51540(19) -0.0072(5) 0.1217(5) 0.064(2) Uani 0.5 1 d . U P D -5
H72 H 0.518904 0.043263 0.140987 0.077 Uiso 0.5 1 calc R U P D -5
C73 C 0.53843(17) -0.0310(5) 0.0993(4) 0.063(2) Uani 0.5 1 d D U P D -5
C74 C 0.54535(18) -0.1051(6) 0.1032(4) 0.079(3) Uani 0.5 1 d D U P D -5
H74 H 0.535971 -0.140584 0.118967 0.095 Uiso 0.5 1 calc R U P D -5
C75 C 0.56670(19) -0.1264(6) 0.0832(5) 0.088(3) Uani 0.5 1 d D U P D -5
H75 H 0.571648 -0.176195 0.085995 0.105 Uiso 0.5 1 calc R U P D -5
C76 C 0.58027(19) -0.0741(6) 0.0597(5) 0.079(3) Uani 0.5 1 d D U P D -5
H76 H 0.594235 -0.089161 0.045744 0.095 Uiso 0.5 1 calc R U P D -5
C77 C 0.57391(19) -0.0016(7) 0.0561(5) 0.080(3) Uani 0.5 1 d D U P D -5
H77 H 0.583530 0.033331 0.040625 0.096 Uiso 0.5 1 calc R U P D -5
C78 C 0.5528(2) 0.0207(7) 0.0758(5) 0.078(3) Uani 0.5 1 d D U P D -5
H78 H 0.548323 0.070882 0.073164 0.093 Uiso 0.5 1 calc R U P D -5
C79 C 0.49152(19) -0.0023(6) 0.0609(5) 0.067(3) Uani 0.5 1 d D U P D -5
C80 C 0.4800(2) 0.0641(7) 0.0373(6) 0.102(4) Uani 0.5 1 d D U P D -5
H80 H 0.487864 0.108098 0.057119 0.122 Uiso 0.5 1 calc R U P D -5
C81 C 0.4571(2) 0.0687(8) -0.0150(6) 0.119(4) Uani 0.5 1 d D U P D -5
H81 H 0.449749 0.114698 -0.030371 0.143 Uiso 0.5 1 calc R U P D -5
C82 C 0.4456(3) 0.0026(9) -0.0435(7) 0.110(5) Uani 0.5 1 d D U P D -5
H82 H 0.430085 0.003605 -0.078025 0.132 Uiso 0.5 1 calc R U P D -5
C83 C 0.4572(2) -0.0639(7) -0.0207(6) 0.097(3) Uani 0.5 1 d D U P D -5
H83 H 0.449639 -0.108303 -0.040454 0.116 Uiso 0.5 1 calc R U P D -5
C84 C 0.4800(2) -0.0659(6) 0.0315(5) 0.086(3) Uani 0.5 1 d D U P D -5
H84 H 0.487574 -0.111669 0.046707 0.103 Uiso 0.5 1 calc R U P D -5
N4 N 0.53696(16) -0.1069(5) 0.3393(5) 0.078(2) Uani 0.5 1 d D U P D -5
N5 N 0.5003(3) -0.1992(4) 0.2547(8) 0.074(2) Uani 0.5 1 d D U P D -5
N6 N 0.46180(16) -0.0836(5) 0.2334(5) 0.085(3) Uani 0.5 1 d D U P D -5
O3 O 0.51142(13) -0.0517(4) 0.1733(3) 0.0717(18) Uani 0.5 1 d . U P D -5
O4 O 0.50431(12) 0.0379(3) 0.3001(3) 0.0647(17) Uani 0.5 1 d D U P D -5
Mg2 Mg 0.5029(3) -0.07101(15) 0.2517(19) 0.054(2) Uani 0.5 1 d D U P D -5
C85 C 0.47654(8) -0.4915(2) 0.2505(2) 0.0477(10) Uani 1 1 d . U . . .
C86 C 0.46075(8) -0.4620(2) 0.1889(2) 0.0518(11) Uani 1 1 d . U . . .
H86 H 0.463264 -0.476984 0.147165 0.062 Uiso 1 1 calc R U . . .
C87 C 0.44159(9) -0.4116(3) 0.1869(3) 0.0627(13) Uani 1 1 d D U . . .
C88 C 0.43709(10) -0.3876(3) 0.2465(3) 0.0738(15) Uani 1 1 d . U . . .
H88 H 0.423961 -0.354249 0.245002 0.089 Uiso 1 1 calc R U . . .
C89 C 0.45238(10) -0.4138(3) 0.3086(3) 0.0690(14) Uani 1 1 d D U . . .
C90 C 0.47191(9) -0.4643(3) 0.3105(2) 0.0618(12) Uani 1 1 d . U . . .
H90 H 0.482227 -0.480298 0.353417 0.074 Uiso 1 1 calc R U . . .
C91 C 0.42580(11) -0.3824(3) 0.1184(3) 0.0885(18) Uani 1 1 d D U . . .
C92 C 0.44834(13) -0.3875(4) 0.3748(4) 0.108(2) Uani 1 1 d D U . . .
C93 C 0.49222(8) -0.6034(2) 0.1826(2) 0.0455(10) Uani 1 1 d . U . . .
C94 C 0.50934(9) -0.6306(3) 0.1498(2) 0.0561(12) Uani 1 1 d . U . . .
H102 H 0.526291 -0.616171 0.166619 0.067 Uiso 1 1 calc R U . . .
C95 C 0.50252(9) -0.6780(3) 0.0935(2) 0.0605(12) Uani 1 1 d D U . . .
C96 C 0.47785(10) -0.7021(3) 0.0680(2) 0.0657(13) Uani 1 1 d . U . . .
H104 H 0.473146 -0.733761 0.029763 0.079 Uiso 1 1 calc R U . . .
C97 C 0.46015(8) -0.6784(3) 0.0999(2) 0.0558(12) Uani 1 1 d D U . . .
C98 C 0.46740(8) -0.6305(2) 0.1559(2) 0.0520(11) Uani 1 1 d . U . . .
H106 H 0.455199 -0.615502 0.176869 0.062 Uiso 1 1 calc R U . . .
C99 C 0.52183(12) -0.7028(4) 0.0594(3) 0.0959(19) Uani 1 1 d D U . . .
C100 C 0.43320(11) -0.7032(4) 0.0725(3) 0.0837(17) Uani 1 1 d D U . . .
B2 B 0.500000 -0.5475(4) 0.250000 0.0458(17) Uani 1 2 d S TU P . .
F25 F 0.4097(2) -0.3297(7) 0.1223(6) 0.139(4) Uani 0.607(7) 1 d D U P E 6
F26 F 0.43969(16) -0.3530(7) 0.0815(5) 0.118(3) Uani 0.607(7) 1 d D U P E 6
F27 F 0.4126(2) -0.4361(6) 0.0814(6) 0.150(5) Uani 0.607(7) 1 d D U P E 6
F28 F 0.4249(2) -0.3982(9) 0.3761(6) 0.165(4) Uani 0.607(7) 1 d D U P E 6
F29 F 0.4640(2) -0.4171(7) 0.4333(4) 0.136(3) Uani 0.607(7) 1 d D U P E 6
F30 F 0.4528(3) -0.3138(4) 0.3848(5) 0.133(3) Uani 0.607(7) 1 d D U P E 6
F31 F 0.5422(2) -0.6647(6) 0.0725(7) 0.138(4) Uani 0.607(7) 1 d D U P E 6
F32 F 0.51264(19) -0.7176(7) -0.0060(4) 0.133(4) Uani 0.607(7) 1 d D U P E 6
F33 F 0.53106(15) -0.7746(4) 0.0856(5) 0.124(3) Uani 0.607(7) 1 d D U P E 6
F34 F 0.4234(2) -0.7244(11) 0.1191(5) 0.152(4) Uani 0.607(7) 1 d D U P E 6
F35 F 0.41833(15) -0.6489(6) 0.0402(10) 0.159(4) Uani 0.607(7) 1 d D U P E 6
F36 F 0.42958(17) -0.7573(8) 0.0279(9) 0.147(4) Uani 0.607(7) 1 d D U P E 6
F25' F 0.4252(3) -0.4248(10) 0.0647(7) 0.125(6) Uani 0.393(7) 1 d D U P E 7
F26' F 0.4337(4) -0.3167(8) 0.1073(10) 0.165(7) Uani 0.393(7) 1 d D U P E 7
F27' F 0.4014(2) -0.3748(11) 0.1165(9) 0.138(5) Uani 0.393(7) 1 d D U P E 7
F28' F 0.4283(4) -0.3448(12) 0.3639(9) 0.175(7) Uani 0.393(7) 1 d D U P E 7
F29' F 0.4442(5) -0.4434(7) 0.4119(9) 0.151(5) Uani 0.393(7) 1 d D U P E 7
F30' F 0.4674(3) -0.3520(15) 0.4114(10) 0.182(7) Uani 0.393(7) 1 d D U P E 7
F31' F 0.5444(3) -0.7040(11) 0.0986(8) 0.135(6) Uani 0.393(7) 1 d D U P E 7
F32' F 0.5239(3) -0.6450(8) 0.0134(8) 0.130(4) Uani 0.393(7) 1 d D U P E 7
F33' F 0.5162(4) -0.7585(8) 0.0195(10) 0.148(6) Uani 0.393(7) 1 d D U P E 7
F34' F 0.4319(2) -0.7766(7) 0.0886(12) 0.130(5) Uani 0.393(7) 1 d D U P E 7
F35' F 0.4172(2) -0.6695(10) 0.0971(9) 0.107(5) Uani 0.393(7) 1 d D U P E 7
F36' F 0.4247(2) -0.7012(13) 0.0039(4) 0.108(4) Uani 0.393(7) 1 d D U P E 7
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
N1 C3 C4 111.3(4) . . ?
N2 C4 C3 109.7(4) . . ?
N2 C6 C7 111.4(4) . . ?
N3 C7 C6 111.6(4) . . ?
O2 C10 C11 117.3(6) . . ?
O2 C12 C13 109.3(6) . . ?
O2 C12' C13' 112(2) . . ?
O1 C14 C15 111.6(4) . . ?
O1 C14 C21 111.7(4) . . ?
C15 C14 C21 110.1(3) . . ?
C20 C15 C16 118.6(5) . . ?
C20 C15 C14 121.4(5) . . ?
C16 C15 C14 120.0(5) . . ?
C15 C16 C17 120.3(7) . . ?
C18 C17 C16 119.0(8) . . ?
C17 C18 C19 122.6(8) . . ?
C18 C19 C20 117.9(8) . . ?
C15 C20 C19 121.6(6) . . ?
C26 C21 C22 117.8(5) . . ?
C26 C21 C14 120.4(4) . . ?
C22 C21 C14 121.8(4) . . ?
C21 C22 C23 119.6(5) . . ?
C24 C23 C22 120.5(5) . . ?
C23 C24 C25 120.6(6) . . ?
C24 C25 C26 119.2(6) . . ?
C21 C26 C25 122.3(5) . . ?
C1 N1 C2 107.6(4) . . ?
C1 N1 C3 110.4(4) . . ?
C2 N1 C3 110.4(4) . . ?
C1 N1 Mg1 106.1(3) . . ?
C2 N1 Mg1 114.0(3) . . ?
C3 N1 Mg1 108.4(3) . . ?
C4 N2 C6 110.3(4) . . ?
C4 N2 C5 108.4(4) . . ?
C6 N2 C5 107.3(4) . . ?
C4 N2 Mg1 105.3(3) . . ?
C6 N2 Mg1 107.7(3) . . ?
C5 N2 Mg1 117.8(3) . . ?
C8 N3 C9 107.3(4) . . ?
C8 N3 C7 110.8(4) . . ?
C9 N3 C7 109.3(4) . . ?
C8 N3 Mg1 107.1(3) . . ?
C9 N3 Mg1 112.6(3) . . ?
C7 N3 Mg1 109.7(3) . . ?
C14 O1 Mg1 136.9(3) . . ?
C10 O2 C12 109.5(4) . . ?
C10 O2 C12' 116.7(11) . . ?
C10 O2 Mg1 119.0(3) . . ?
C12 O2 Mg1 116.5(3) . . ?
C12' O2 Mg1 122.6(11) . . ?
O1 Mg1 O2 96.87(13) . . ?
O1 Mg1 N1 99.92(14) . . ?
O2 Mg1 N1 117.10(15) . . ?
O1 Mg1 N3 93.33(14) . . ?
O2 Mg1 N3 120.28(14) . . ?
N1 Mg1 N3 118.61(15) . . ?
O1 Mg1 N2 171.21(15) . . ?
O2 Mg1 N2 90.84(13) . . ?
N1 Mg1 N2 80.17(13) . . ?
N3 Mg1 N2 79.07(14) . . ?
C32 C27 C28 114.9(4) . . ?
C32 C27 B1 124.0(3) . . ?
C28 C27 B1 121.0(3) . . ?
C29 C28 C27 122.4(4) . . ?
C30 C29 C28 120.6(4) . . ?
C30 C29 C33 119.0(4) . . ?
C28 C29 C33 120.3(4) . . ?
C31 C30 C29 118.8(4) . . ?
C30 C31 C32 120.3(4) . . ?
C30 C31 C34 119.8(4) . . ?
C32 C31 C34 119.9(4) . . ?
C31 C32 C27 122.9(4) . . ?
F1' C33 F3' 104.3(8) . . ?
F1 C33 F3 108.2(7) . . ?
F1 C33 F2 107.4(7) . . ?
F3 C33 F2 105.6(7) . . ?
F1' C33 F2' 102.2(8) . . ?
F3' C33 F2' 101.4(8) . . ?
F1 C33 C29 112.3(6) . . ?
F1' C33 C29 117.5(7) . . ?
F3' C33 C29 116.0(7) . . ?
F3 C33 C29 109.7(6) . . ?
F2 C33 C29 113.3(6) . . ?
F2' C33 C29 113.4(6) . . ?
F6' C34 F5' 109.8(8) . . ?
F4 C34 F5 106.4(8) . . ?
F4 C34 F6 107.2(8) . . ?
F5 C34 F6 103.6(7) . . ?
F6' C34 F4' 106.2(8) . . ?
F5' C34 F4' 102.4(8) . . ?
F6' C34 C31 115.2(7) . . ?
F4 C34 C31 115.9(5) . . ?
F5' C34 C31 112.7(6) . . ?
F5 C34 C31 111.9(6) . . ?
F6 C34 C31 110.9(6) . . ?
F4' C34 C31 109.5(6) . . ?
C40 C35 C36 115.5(4) . . ?
C40 C35 B1 122.4(3) . . ?
C36 C35 B1 121.4(3) . . ?
C37 C36 C35 122.3(4) . . ?
C36 C37 C38 120.8(4) . . ?
C36 C37 C41 120.5(4) . . ?
C38 C37 C41 118.6(4) . . ?
C39 C38 C37 118.5(4) . . ?
C38 C39 C40 120.5(4) . . ?
C38 C39 C42 120.3(4) . . ?
C40 C39 C42 119.2(4) . . ?
C39 C40 C35 122.4(4) . . ?
F7 C41 F9 107.2(9) . . ?
F7 C41 F8 104.7(9) . . ?
F9 C41 F8 104.1(9) . . ?
F8' C41 F9' 108.1(12) . . ?
F8' C41 F7' 105.5(12) . . ?
F9' C41 F7' 103.2(10) . . ?
F7 C41 C37 118.0(11) . . ?
F9 C41 C37 114.3(8) . . ?
F8' C41 C37 119.6(15) . . ?
F8 C41 C37 107.2(11) . . ?
F9' C41 C37 111.6(11) . . ?
F7' C41 C37 107.5(12) . . ?
F12' C42 F11' 108.4(9) . . ?
F12 C42 F10 106.6(7) . . ?
F12 C42 F11 107.7(8) . . ?
F10 C42 F11 104.9(7) . . ?
F12' C42 F10' 102.9(8) . . ?
F11' C42 F10' 103.4(8) . . ?
F12' C42 C39 118.0(6) . . ?
F11' C42 C39 113.4(8) . . ?
F12 C42 C39 112.6(6) . . ?
F10 C42 C39 114.2(6) . . ?
F11 C42 C39 110.4(5) . . ?
F10' C42 C39 109.4(8) . . ?
C48 C43 C44 114.8(4) . . ?
C48 C43 B1 125.2(4) . . ?
C44 C43 B1 120.0(3) . . ?
C45 C44 C43 123.3(4) . . ?
C44 C45 C46 119.9(4) . . ?
C44 C45 C49 121.0(4) . . ?
C46 C45 C49 119.1(4) . . ?
C47 C46 C45 118.7(4) . . ?
C46 C47 C48 120.4(4) . . ?
C46 C47 C50 119.1(4) . . ?
C48 C47 C50 120.5(4) . . ?
C43 C48 C47 122.9(4) . . ?
F13' C49 F14' 110.3(10) . . ?
F15 C49 F13 109.5(7) . . ?
F13' C49 F15' 106.0(8) . . ?
F14' C49 F15' 99.3(8) . . ?
F15 C49 F14 103.5(7) . . ?
F13 C49 F14 101.3(6) . . ?
F13' C49 C45 117.4(7) . . ?
F14' C49 C45 113.3(9) . . ?
F15 C49 C45 116.3(7) . . ?
F13 C49 C45 116.1(5) . . ?
F15' C49 C45 108.7(6) . . ?
F14 C49 C45 108.2(5) . . ?
F17' C50 F18' 108.7(8) . . ?
F17 C50 F16 110.4(7) . . ?
F17 C50 F18 104.6(7) . . ?
F16 C50 F18 103.4(7) . . ?
F17' C50 F16' 102.0(7) . . ?
F18' C50 F16' 103.9(7) . . ?
F17 C50 C47 114.3(6) . . ?
F17' C50 C47 116.6(6) . . ?
F18' C50 C47 114.7(7) . . ?
F16 C50 C47 113.4(6) . . ?
F18 C50 C47 109.8(6) . . ?
F16' C50 C47 109.4(6) . . ?
C56 C51 C52 115.4(4) . . ?
C56 C51 B1 124.1(4) . . ?
C52 C51 B1 120.1(4) . . ?
C53 C52 C51 122.3(4) . . ?
C54 C53 C52 120.5(4) . . ?
C54 C53 C58 119.6(5) . . ?
C52 C53 C58 119.9(5) . . ?
C55 C54 C53 118.7(4) . . ?
C54 C55 C56 120.7(4) . . ?
C54 C55 C57 119.9(4) . . ?
C56 C55 C57 119.5(4) . . ?
C55 C56 C51 122.4(4) . . ?
F21 C57 F19 112.6(8) . . ?
F19' C57 F20' 108.3(9) . . ?
F21 C57 F20 105.3(7) . . ?
F19 C57 F20 101.9(6) . . ?
F19' C57 F21' 104.5(8) . . ?
F20' C57 F21' 98.2(8) . . ?
F21 C57 C55 117.0(6) . . ?
F19' C57 C55 120.9(7) . . ?
F19 C57 C55 110.6(5) . . ?
F20' C57 C55 110.2(10) . . ?
F20 C57 C55 108.1(6) . . ?
F21' C57 C55 112.2(6) . . ?
F24 C58 F22 105.8(9) . . ?
F24 C58 F23 104.2(7) . . ?
F22 C58 F23 104.8(8) . . ?
F23' C58 F22' 108.2(11) . . ?
F23' C58 F24' 107.1(10) . . ?
F22' C58 F24' 104.4(11) . . ?
F23' C58 C53 115.8(10) . . ?
F24 C58 C53 113.2(8) . . ?
F22 C58 C53 115.9(8) . . ?
F23 C58 C53 111.9(8) . . ?
F22' C58 C53 110.6(9) . . ?
F24' C58 C53 110.0(9) . . ?
C51 B1 C27 112.9(3) . . ?
C51 B1 C43 112.8(3) . . ?
C27 B1 C43 105.8(3) . . ?
C51 B1 C35 102.5(3) . . ?
C27 B1 C35 113.0(3) . . ?
C43 B1 C35 110.0(3) . . ?
N4 C61 C62 117.3(11) . . ?
N5 C62 C61 101.9(13) . . ?
N5 C64 C65 92.9(11) . . ?
N6 C65 C64 130.1(13) . . ?
O4 C68 C69 114.2(9) . . ?
O4 C70 C71 111.5(13) . . ?
O3 C72 C79 110.7(8) . . ?
O3 C72 C73 112.9(8) . . ?
C79 C72 C73 112.1(7) . . ?
C74 C73 C78 119.1(10) . . ?
C74 C73 C72 119.5(9) . . ?
C78 C73 C72 121.3(9) . . ?
C73 C74 C75 119.1(10) . . ?
C76 C75 C74 120.2(11) . . ?
C77 C76 C75 121.4(11) . . ?
C76 C77 C78 119.3(11) . . ?
C77 C78 C73 120.8(11) . . ?
C84 C79 C80 118.1(11) . . ?
C84 C79 C72 119.3(10) . . ?
C80 C79 C72 122.4(10) . . ?
C79 C80 C81 122.7(13) . . ?
C82 C81 C80 117.9(14) . . ?
C83 C82 C81 119.6(15) . . ?
C82 C83 C84 120.5(13) . . ?
C79 C84 C83 121.1(11) . . ?
C61 N4 C59 103.9(12) . . ?
C61 N4 C60 114.1(11) . . ?
C59 N4 C60 108.3(11) . . ?
C61 N4 Mg2 105.4(9) . . ?
C59 N4 Mg2 110.4(9) . . ?
C60 N4 Mg2 114.4(12) . . ?
C63 N5 C62 110.5(12) . . ?
C63 N5 C64 110.8(12) . . ?
C62 N5 C64 111.8(11) . . ?
C63 N5 Mg2 113.3(13) . . ?
C62 N5 Mg2 98.7(10) . . ?
C64 N5 Mg2 111.2(10) . . ?
C66 N6 C67 107.1(11) . . ?
C66 N6 C65 112.6(11) . . ?
C67 N6 C65 114.9(11) . . ?
C66 N6 Mg2 114.6(12) . . ?
C67 N6 Mg2 106.9(10) . . ?
C65 N6 Mg2 100.7(9) . . ?
C72 O3 Mg2 155.4(7) . . ?
C70 O4 C68 111.9(8) . . ?
C70 O4 Mg2 116.3(12) . . ?
C68 O4 Mg2 131.7(12) . . ?
O3 Mg2 O4 103.6(8) . . ?
O3 Mg2 N6 113.0(12) . . ?
O4 Mg2 N6 93.9(10) . . ?
O3 Mg2 N4 111.7(11) . . ?
O4 Mg2 N4 89.5(9) . . ?
N6 Mg2 N4 132.9(18) . . ?
O3 Mg2 N5 104.3(14) . . ?
O4 Mg2 N5 151(2) . . ?
N6 Mg2 N5 80.4(7) . . ?
N4 Mg2 N5 74.9(6) . . ?
C86 C85 C90 114.5(4) . . ?
C86 C85 B2 121.0(3) . . ?
C90 C85 B2 124.3(4) . . ?
C87 C86 C85 123.1(4) . . ?
C88 C87 C86 120.9(5) . . ?
C88 C87 C91 119.8(5) . . ?
C86 C87 C91 119.2(5) . . ?
C87 C88 C89 118.4(5) . . ?
C88 C89 C90 120.6(5) . . ?
C88 C89 C92 119.8(5) . . ?
C90 C89 C92 119.6(5) . . ?
C85 C90 C89 122.4(5) . . ?
F26' C91 F25' 108.1(10) . . ?
F27 C91 F25 107.1(7) . . ?
F27 C91 F26 106.8(8) . . ?
F25 C91 F26 104.9(7) . . ?
F26' C91 F27' 106.7(9) . . ?
F25' C91 F27' 104.5(9) . . ?
F26' C91 C87 110.0(9) . . ?
F27 C91 C87 110.3(7) . . ?
F25' C91 C87 115.3(8) . . ?
F25 C91 C87 114.6(7) . . ?
F26 C91 C87 112.6(6) . . ?
F27' C91 C87 111.7(9) . . ?
F30' C92 F28' 108.7(10) . . ?
F30' C92 F29' 107.7(11) . . ?
F28' C92 F29' 105.4(10) . . ?
F28 C92 F30 106.1(8) . . ?
F28 C92 F29 107.8(8) . . ?
F30 C92 F29 102.3(8) . . ?
F30' C92 C89 111.5(10) . . ?
F28' C92 C89 112.0(10) . . ?
F29' C92 C89 111.3(9) . . ?
F28 C92 C89 112.0(7) . . ?
F30 C92 C89 112.1(7) . . ?
F29 C92 C89 115.6(6) . . ?
C94 C93 C98 114.6(4) . . ?
C94 C93 B2 124.0(3) . . ?
C98 C93 B2 121.3(3) . . ?
C95 C94 C93 123.3(4) . . ?
C96 C95 C94 120.3(4) . . ?
C96 C95 C99 119.5(5) . . ?
C94 C95 C99 120.2(5) . . ?
C95 C96 C97 118.8(4) . . ?
C96 C97 C98 119.8(4) . . ?
C96 C97 C100 119.8(4) . . ?
C98 C97 C100 120.4(4) . . ?
C97 C98 C93 123.1(4) . . ?
F31' C99 F33' 113.3(10) . . ?
F31 C99 F32 112.3(8) . . ?
F31' C99 F32' 99.9(9) . . ?
F33' C99 F32' 102.2(9) . . ?
F31 C99 F33 102.1(7) . . ?
F32 C99 F33 100.5(7) . . ?
F31' C99 C95 114.9(10) . . ?
F33' C99 C95 117.1(10) . . ?
F31 C99 C95 116.6(7) . . ?
F32 C99 C95 114.3(6) . . ?
F32' C99 C95 106.7(6) . . ?
F33 C99 C95 108.9(6) . . ?
F34 C100 F36 106.1(8) . . ?
F34 C100 F35 104.5(8) . . ?
F36 C100 F35 105.2(7) . . ?
F35' C100 F36' 108.5(8) . . ?
F35' C100 F34' 105.8(9) . . ?
F36' C100 F34' 104.3(8) . . ?
F34 C100 C97 114.0(6) . . ?
F35' C100 C97 116.0(7) . . ?
F36 C100 C97 114.4(6) . . ?
F35 C100 C97 111.7(6) . . ?
F36' C100 C97 112.9(7) . . ?
F34' C100 C97 108.4(8) . . ?
C85 B2 C85 104.4(5) 2_655 . ?
C85 B2 C93 111.3(2) 2_655 2_655 ?
C85 B2 C93 112.7(2) . 2_655 ?
C85 B2 C93 112.7(2) 2_655 . ?
C85 B2 C93 111.3(2) . . ?
C93 B2 C93 104.7(5) 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 N1 1.469(6) . ?
C2 N1 1.477(5) . ?
C3 N1 1.490(5) . ?
C3 C4 1.499(6) . ?
C4 N2 1.481(5) . ?
C5 N2 1.488(6) . ?
C6 N2 1.481(5) . ?
C6 C7 1.491(6) . ?
C7 N3 1.488(5) . ?
C8 N3 1.468(5) . ?
C9 N3 1.473(5) . ?
C10 O2 1.430(6) . ?
C10 C11 1.438(7) . ?
C12 O2 1.450(6) . ?
C12 C13 1.497(9) . ?
C12' O2 1.476(15) . ?
C12' C13' 1.534(19) . ?
C14 O1 1.382(5) . ?
C14 C15 1.519(6) . ?
C14 C21 1.523(6) . ?
C15 C20 1.362(7) . ?
C15 C16 1.374(7) . ?
C16 C17 1.399(9) . ?
C17 C18 1.339(10) . ?
C18 C19 1.357(10) . ?
C19 C20 1.393(8) . ?
C21 C26 1.371(6) . ?
C21 C22 1.388(6) . ?
C22 C23 1.409(7) . ?
C23 C24 1.354(8) . ?
C24 C25 1.354(7) . ?
C25 C26 1.387(6) . ?
N1 Mg1 2.184(4) . ?
N2 Mg1 2.279(4) . ?
N3 Mg1 2.205(4) . ?
O1 Mg1 1.868(3) . ?
O2 Mg1 2.098(3) . ?
C27 C32 1.397(5) . ?
C27 C28 1.402(5) . ?
C27 B1 1.632(6) . ?
C28 C29 1.380(5) . ?
C29 C30 1.377(6) . ?
C29 C33 1.488(6) . ?
C30 C31 1.371(6) . ?
C31 C32 1.383(5) . ?
C31 C34 1.497(6) . ?
C33 F1 1.281(8) . ?
C33 F1' 1.300(9) . ?
C33 F3' 1.301(10) . ?
C33 F3 1.302(8) . ?
C33 F2 1.314(8) . ?
C33 F2' 1.353(9) . ?
C34 F6' 1.265(9) . ?
C34 F4 1.274(8) . ?
C34 F5' 1.300(10) . ?
C34 F5 1.319(8) . ?
C34 F6 1.320(9) . ?
C34 F4' 1.328(10) . ?
C35 C40 1.389(5) . ?
C35 C36 1.394(5) . ?
C35 B1 1.650(6) . ?
C36 C37 1.373(5) . ?
C37 C38 1.377(5) . ?
C37 C41 1.488(6) . ?
C38 C39 1.368(5) . ?
C39 C40 1.386(5) . ?
C39 C42 1.490(6) . ?
C41 F7 1.307(11) . ?
C41 F9 1.316(9) . ?
C41 F8' 1.321(14) . ?
C41 F8 1.334(11) . ?
C41 F9' 1.339(12) . ?
C41 F7' 1.359(12) . ?
C42 F12' 1.257(9) . ?
C42 F11' 1.281(11) . ?
C42 F12 1.302(8) . ?
C42 F10 1.311(8) . ?
C42 F11 1.335(9) . ?
C42 F10' 1.336(10) . ?
C43 C48 1.384(5) . ?
C43 C44 1.398(5) . ?
C43 B1 1.637(6) . ?
C44 C45 1.377(5) . ?
C45 C46 1.380(6) . ?
C45 C49 1.483(6) . ?
C46 C47 1.371(6) . ?
C47 C48 1.388(5) . ?
C47 C50 1.488(6) . ?
C49 F13' 1.225(10) . ?
C49 F14' 1.287(12) . ?
C49 F15 1.291(10) . ?
C49 F13 1.319(8) . ?
C49 F15' 1.351(10) . ?
C49 F14 1.395(8) . ?
C50 F17 1.266(9) . ?
C50 F17' 1.272(9) . ?
C50 F18' 1.273(9) . ?
C50 F16 1.294(8) . ?
C50 F18 1.365(9) . ?
C50 F16' 1.395(9) . ?
C51 C56 1.390(5) . ?
C51 C52 1.395(5) . ?
C51 B1 1.630(6) . ?
C52 C53 1.385(6) . ?
C53 C54 1.373(6) . ?
C53 C58 1.487(7) . ?
C54 C55 1.365(6) . ?
C55 C56 1.387(5) . ?
C55 C57 1.487(7) . ?
C57 F21 1.252(9) . ?
C57 F19' 1.259(9) . ?
C57 F19 1.302(8) . ?
C57 F20' 1.329(12) . ?
C57 F20 1.379(8) . ?
C57 F21' 1.390(9) . ?
C58 F23' 1.272(14) . ?
C58 F24 1.308(10) . ?
C58 F22 1.311(11) . ?
C58 F23 1.333(9) . ?
C58 F22' 1.335(16) . ?
C58 F24' 1.340(16) . ?
C59 N4 1.478(10) . ?
C60 N4 1.492(9) . ?
C61 N4 1.474(13) . ?
C61 C62 1.617(15) . ?
C62 N5 1.478(13) . ?
C63 N5 1.477(13) . ?
C64 N5 1.481(13) . ?
C64 C65 1.728(16) . ?
C65 N6 1.525(12) . ?
C66 N6 1.472(10) . ?
C67 N6 1.481(12) . ?
C68 O4 1.450(9) . ?
C68 C69 1.506(12) . ?
C70 O4 1.425(10) . ?
C70 C71 1.521(14) . ?
C72 O3 1.377(10) . ?
C72 C79 1.514(13) . ?
C72 C73 1.523(12) . ?
C73 C74 1.376(11) . ?
C73 C78 1.389(12) . ?
C74 C75 1.399(11) . ?
C75 C76 1.365(11) . ?
C76 C77 1.341(12) . ?
C77 C78 1.387(13) . ?
C79 C84 1.352(11) . ?
C79 C80 1.365(12) . ?
C80 C81 1.388(13) . ?
C81 C82 1.385(14) . ?
C82 C83 1.366(14) . ?
C83 C84 1.383(12) . ?
N4 Mg2 2.258(19) . ?
N5 Mg2 2.303(8) . ?
N6 Mg2 2.191(18) . ?
O3 Mg2 1.81(4) . ?
O4 Mg2 2.172(19) . ?
C85 C86 1.394(6) . ?
C85 C90 1.395(6) . ?
C85 B2 1.635(6) . ?
C86 C87 1.379(6) . ?
C87 C88 1.363(7) . ?
C87 C91 1.494(7) . ?
C88 C89 1.371(7) . ?
C89 C90 1.395(6) . ?
C89 C92 1.491(8) . ?
C91 F26' 1.297(11) . ?
C91 F27 1.299(9) . ?
C91 F25' 1.312(11) . ?
C91 F25 1.312(8) . ?
C91 F26 1.320(9) . ?
C91 F27' 1.339(11) . ?
C92 F30' 1.265(12) . ?
C92 F28' 1.307(12) . ?
C92 F29' 1.308(12) . ?
C92 F28 1.308(10) . ?
C92 F30 1.346(9) . ?
C92 F29 1.349(10) . ?
C93 C94 1.386(6) . ?
C93 C98 1.399(6) . ?
C93 B2 1.640(6) . ?
C94 C95 1.377(6) . ?
C95 C96 1.371(6) . ?
C95 C99 1.490(7) . ?
C96 C97 1.379(6) . ?
C97 C98 1.381(6) . ?
C97 C100 1.489(7) . ?
C99 F31' 1.261(12) . ?
C99 F33' 1.262(11) . ?
C99 F31 1.272(9) . ?
C99 F32 1.295(9) . ?
C99 F32' 1.416(10) . ?
C99 F33 1.425(8) . ?
C100 F34 1.269(9) . ?
C100 F35' 1.280(10) . ?
C100 F36 1.297(8) . ?
C100 F35 1.314(9) . ?
C100 F36' 1.324(10) . ?
C100 F34' 1.361(10) . ?
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
C1 H1A F22'^d 0.96 2.60 3.442(15) 147.2 4_554 yes
C3 H3A F27^f 0.97 2.57 3.298(10) 131.7 4_554 yes
C5 H5C F9'^d 0.96 2.54 3.238(18) 129.5 7_544 yes
C9 H9A O1 0.96 2.61 3.128(6) 113.9 . yes
C10 H10B F2'^d 0.97 2.57 3.353(13) 138.1 4_544 yes
C11 H11A F17^c 0.96 2.62 3.351(12) 132.8 4_544 yes
C1 H1A F22'^d 0.96 2.60 3.442(15) 147.2 4_554 yes
C3 H3A F27^f 0.97 2.57 3.298(10) 131.7 4_554 yes
C5 H5C F9'^d 0.96 2.54 3.238(18) 129.5 7_544 yes
C9 H9A O1 0.96 2.61 3.128(6) 113.9 . yes
C10 H10B F2'^d 0.97 2.57 3.353(13) 138.1 4_544 yes
C11 H11A F17^c 0.96 2.62 3.351(12) 132.8 4_544 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
N1 C3 C4 N2 58.0(6) . . . . ?
N2 C6 C7 N3 52.6(6) . . . . ?
O1 C14 C15 C20 -34.0(6) . . . . ?
C21 C14 C15 C20 90.7(5) . . . . ?
O1 C14 C15 C16 147.6(4) . . . . ?
C21 C14 C15 C16 -87.7(5) . . . . ?
C20 C15 C16 C17 1.1(8) . . . . ?
C14 C15 C16 C17 179.5(5) . . . . ?
C15 C16 C17 C18 -2.1(11) . . . . ?
C16 C17 C18 C19 3.1(13) . . . . ?
C17 C18 C19 C20 -2.9(12) . . . . ?
C16 C15 C20 C19 -0.9(8) . . . . ?
C14 C15 C20 C19 -179.4(5) . . . . ?
C18 C19 C20 C15 1.8(9) . . . . ?
O1 C14 C21 C26 35.4(5) . . . . ?
C15 C14 C21 C26 -89.3(5) . . . . ?
O1 C14 C21 C22 -144.2(4) . . . . ?
C15 C14 C21 C22 91.1(5) . . . . ?
C26 C21 C22 C23 -1.6(7) . . . . ?
C14 C21 C22 C23 178.0(4) . . . . ?
C21 C22 C23 C24 0.2(8) . . . . ?
C22 C23 C24 C25 1.0(9) . . . . ?
C23 C24 C25 C26 -0.8(9) . . . . ?
C22 C21 C26 C25 1.9(7) . . . . ?
C14 C21 C26 C25 -177.7(4) . . . . ?
C24 C25 C26 C21 -0.7(8) . . . . ?
C4 C3 N1 C1 76.6(5) . . . . ?
C4 C3 N1 C2 -164.6(4) . . . . ?
C4 C3 N1 Mg1 -39.2(5) . . . . ?
C3 C4 N2 C6 -159.7(4) . . . . ?
C3 C4 N2 C5 83.0(5) . . . . ?
C3 C4 N2 Mg1 -43.9(4) . . . . ?
C7 C6 N2 C4 76.1(5) . . . . ?
C7 C6 N2 C5 -166.0(4) . . . . ?
C7 C6 N2 Mg1 -38.3(5) . . . . ?
C6 C7 N3 C8 79.9(5) . . . . ?
C6 C7 N3 C9 -162.1(4) . . . . ?
C6 C7 N3 Mg1 -38.2(5) . . . . ?
C15 C14 O1 Mg1 -117.5(4) . . . . ?
C21 C14 O1 Mg1 118.7(4) . . . . ?
C11 C10 O2 C12 -75.4(7) . . . . ?
C11 C10 O2 C12' -18.9(13) . . . . ?
C11 C10 O2 Mg1 147.1(5) . . . . ?
C13 C12 O2 C10 104.4(6) . . . . ?
C13 C12 O2 Mg1 -116.9(5) . . . . ?
C13' C12' O2 C10 -99(2) . . . . ?
C13' C12' O2 Mg1 95(2) . . . . ?
C14 O1 Mg1 O2 -36.2(4) . . . . ?
C14 O1 Mg1 N1 82.9(4) . . . . ?
C14 O1 Mg1 N3 -157.3(4) . . . . ?
C32 C27 C28 C29 -2.1(6) . . . . ?
B1 C27 C28 C29 -178.8(4) . . . . ?
C27 C28 C29 C30 1.1(6) . . . . ?
C27 C28 C29 C33 -176.9(4) . . . . ?
C28 C29 C30 C31 0.5(7) . . . . ?
C33 C29 C30 C31 178.5(4) . . . . ?
C29 C30 C31 C32 -0.9(7) . . . . ?
C29 C30 C31 C34 179.5(4) . . . . ?
C30 C31 C32 C27 -0.3(6) . . . . ?
C34 C31 C32 C27 179.3(4) . . . . ?
C28 C27 C32 C31 1.7(6) . . . . ?
B1 C27 C32 C31 178.3(4) . . . . ?
C30 C29 C33 F1 39.0(11) . . . . ?
C28 C29 C33 F1 -143.0(10) . . . . ?
C30 C29 C33 F1' -31.7(13) . . . . ?
C28 C29 C33 F1' 146.3(12) . . . . ?
C30 C29 C33 F3' -156.0(11) . . . . ?
C28 C29 C33 F3' 22.0(13) . . . . ?
C30 C29 C33 F3 -81.3(9) . . . . ?
C28 C29 C33 F3 96.7(9) . . . . ?
C30 C29 C33 F2 160.9(8) . . . . ?
C28 C29 C33 F2 -21.1(9) . . . . ?
C30 C29 C33 F2' 87.2(10) . . . . ?
C28 C29 C33 F2' -94.8(10) . . . . ?
C30 C31 C34 F6' 6.1(16) . . . . ?
C32 C31 C34 F6' -173.5(14) . . . . ?
C30 C31 C34 F4 -177.7(13) . . . . ?
C32 C31 C34 F4 2.6(14) . . . . ?
C30 C31 C34 F5' -121.0(12) . . . . ?
C32 C31 C34 F5' 59.4(12) . . . . ?
C30 C31 C34 F5 -55.5(11) . . . . ?
C32 C31 C34 F5 124.9(10) . . . . ?
C30 C31 C34 F6 59.7(12) . . . . ?
C32 C31 C34 F6 -119.9(11) . . . . ?
C30 C31 C34 F4' 125.7(10) . . . . ?
C32 C31 C34 F4' -54.0(11) . . . . ?
C40 C35 C36 C37 0.5(6) . . . . ?
B1 C35 C36 C37 171.4(4) . . . . ?
C35 C36 C37 C38 -1.4(6) . . . . ?
C35 C36 C37 C41 176.6(4) . . . . ?
C36 C37 C38 C39 1.2(6) . . . . ?
C41 C37 C38 C39 -176.8(4) . . . . ?
C37 C38 C39 C40 -0.2(6) . . . . ?
C37 C38 C39 C42 179.8(4) . . . . ?
C38 C39 C40 C35 -0.7(6) . . . . ?
C42 C39 C40 C35 179.3(4) . . . . ?
C36 C35 C40 C39 0.6(6) . . . . ?
B1 C35 C40 C39 -170.2(4) . . . . ?
C36 C37 C41 F7 145.9(10) . . . . ?
C38 C37 C41 F7 -36.1(11) . . . . ?
C36 C37 C41 F9 18.4(10) . . . . ?
C38 C37 C41 F9 -163.6(9) . . . . ?
C36 C37 C41 F8' -101.8(13) . . . . ?
C38 C37 C41 F8' 76.2(13) . . . . ?
C36 C37 C41 F8 -96.4(11) . . . . ?
C38 C37 C41 F8 81.6(11) . . . . ?
C36 C37 C41 F9' 25.7(12) . . . . ?
C38 C37 C41 F9' -156.3(11) . . . . ?
C36 C37 C41 F7' 138.1(11) . . . . ?
C38 C37 C41 F7' -43.9(11) . . . . ?
C38 C39 C42 F12' -154.0(9) . . . . ?
C40 C39 C42 F12' 26.0(10) . . . . ?
C38 C39 C42 F11' -25.7(11) . . . . ?
C40 C39 C42 F11' 154.2(10) . . . . ?
C38 C39 C42 F12 132.0(9) . . . . ?
C40 C39 C42 F12 -48.0(10) . . . . ?
C38 C39 C42 F10 10.2(8) . . . . ?
C40 C39 C42 F10 -169.8(7) . . . . ?
C38 C39 C42 F11 -107.6(8) . . . . ?
C40 C39 C42 F11 72.3(9) . . . . ?
C38 C39 C42 F10' 89.0(9) . . . . ?
C40 C39 C42 F10' -91.0(9) . . . . ?
C48 C43 C44 C45 -1.0(3) . . . . ?
B1 C43 C44 C45 -179.6(3) . . . . ?
C43 C44 C45 C46 -0.5(3) . . . . ?
C43 C44 C45 C49 178.9(3) . . . . ?
C44 C45 C46 C47 1.1(5) . . . . ?
C49 C45 C46 C47 -178.3(4) . . . . ?
C45 C46 C47 C48 -0.2(6) . . . . ?
C45 C46 C47 C50 179.5(4) . . . . ?
C44 C43 C48 C47 1.8(5) . . . . ?
B1 C43 C48 C47 -179.6(4) . . . . ?
C46 C47 C48 C43 -1.3(6) . . . . ?
C50 C47 C48 C43 178.9(4) . . . . ?
C44 C45 C49 F13' -78.9(13) . . . . ?
C46 C45 C49 F13' 100.5(13) . . . . ?
C44 C45 C49 F14' 150.6(8) . . . . ?
C46 C45 C49 F14' -30.0(10) . . . . ?
C44 C45 C49 F15 120.5(7) . . . . ?
C46 C45 C49 F15 -60.1(8) . . . . ?
C44 C45 C49 F13 -10.6(8) . . . . ?
C46 C45 C49 F13 168.8(7) . . . . ?
C44 C45 C49 F15' 41.3(9) . . . . ?
C46 C45 C49 F15' -139.3(9) . . . . ?
C44 C45 C49 F14 -123.6(5) . . . . ?
C46 C45 C49 F14 55.8(6) . . . . ?
C46 C47 C50 F17 -107.4(12) . . . . ?
C48 C47 C50 F17 72.4(12) . . . . ?
C46 C47 C50 F17' -162.3(11) . . . . ?
C48 C47 C50 F17' 17.5(12) . . . . ?
C46 C47 C50 F18' 69.1(12) . . . . ?
C48 C47 C50 F18' -111.2(12) . . . . ?
C46 C47 C50 F16 20.4(11) . . . . ?
C48 C47 C50 F16 -159.8(10) . . . . ?
C46 C47 C50 F18 135.5(10) . . . . ?
C48 C47 C50 F18 -44.8(11) . . . . ?
C46 C47 C50 F16' -47.2(11) . . . . ?
C48 C47 C50 F16' 132.5(10) . . . . ?
C56 C51 C52 C53 1.4(6) . . . . ?
B1 C51 C52 C53 173.7(4) . . . . ?
C51 C52 C53 C54 -1.0(7) . . . . ?
C51 C52 C53 C58 178.4(5) . . . . ?
C52 C53 C54 C55 0.5(7) . . . . ?
C58 C53 C54 C55 -178.9(5) . . . . ?
C53 C54 C55 C56 -0.5(7) . . . . ?
C53 C54 C55 C57 178.2(4) . . . . ?
C54 C55 C56 C51 1.1(6) . . . . ?
C57 C55 C56 C51 -177.7(4) . . . . ?
C52 C51 C56 C55 -1.5(6) . . . . ?
B1 C51 C56 C55 -173.4(4) . . . . ?
C54 C55 C57 F21 149.4(9) . . . . ?
C56 C55 C57 F21 -31.9(10) . . . . ?
C54 C55 C57 F19' -13.2(13) . . . . ?
C56 C55 C57 F19' 165.5(11) . . . . ?
C54 C55 C57 F19 -79.9(9) . . . . ?
C56 C55 C57 F19 98.8(9) . . . . ?
C54 C55 C57 F20' 114.4(9) . . . . ?
C56 C55 C57 F20' -66.9(9) . . . . ?
C54 C55 C57 F20 30.8(7) . . . . ?
C56 C55 C57 F20 -150.5(6) . . . . ?
C54 C55 C57 F21' -137.3(9) . . . . ?
C56 C55 C57 F21' 41.4(10) . . . . ?
C54 C53 C58 F23' -17.4(13) . . . . ?
C52 C53 C58 F23' 163.2(11) . . . . ?
C54 C53 C58 F24 67.5(10) . . . . ?
C52 C53 C58 F24 -111.9(9) . . . . ?
C54 C53 C58 F22 -170.0(9) . . . . ?
C52 C53 C58 F22 10.6(11) . . . . ?
C54 C53 C58 F23 -49.9(9) . . . . ?
C52 C53 C58 F23 130.7(7) . . . . ?
C54 C53 C58 F22' -140.9(9) . . . . ?
C52 C53 C58 F22' 39.7(11) . . . . ?
C54 C53 C58 F24' 104.2(10) . . . . ?
C52 C53 C58 F24' -75.2(10) . . . . ?
C56 C51 B1 C27 -22.4(5) . . . . ?
C52 C51 B1 C27 166.1(3) . . . . ?
C56 C51 B1 C43 -142.3(4) . . . . ?
C52 C51 B1 C43 46.2(5) . . . . ?
C56 C51 B1 C35 99.5(4) . . . . ?
C52 C51 B1 C35 -72.0(4) . . . . ?
C32 C27 B1 C51 139.4(4) . . . . ?
C28 C27 B1 C51 -44.2(5) . . . . ?
C32 C27 B1 C43 -96.8(4) . . . . ?
C28 C27 B1 C43 79.6(4) . . . . ?
C32 C27 B1 C35 23.6(5) . . . . ?
C28 C27 B1 C35 -160.1(3) . . . . ?
C48 C43 B1 C51 18.7(5) . . . . ?
C44 C43 B1 C51 -162.8(3) . . . . ?
C48 C43 B1 C27 -105.2(4) . . . . ?
C44 C43 B1 C27 73.3(3) . . . . ?
C48 C43 B1 C35 132.5(4) . . . . ?
C44 C43 B1 C35 -49.0(4) . . . . ?
C40 C35 B1 C51 91.6(4) . . . . ?
C36 C35 B1 C51 -78.7(4) . . . . ?
C40 C35 B1 C27 -146.6(4) . . . . ?
C36 C35 B1 C27 43.2(5) . . . . ?
C40 C35 B1 C43 -28.7(5) . . . . ?
C36 C35 B1 C43 161.1(3) . . . . ?
N4 C61 C62 N5 -41(2) . . . . ?
N5 C64 C65 N6 33(2) . . . . ?
O3 C72 C73 C74 30.4(10) . . . . ?
C79 C72 C73 C74 -95.5(9) . . . . ?
O3 C72 C73 C78 -148.8(8) . . . . ?
C79 C72 C73 C78 85.4(10) . . . . ?
C78 C73 C74 C75 -0.2(5) . . . . ?
C72 C73 C74 C75 -179.3(8) . . . . ?
C73 C74 C75 C76 -0.5(5) . . . . ?
C74 C75 C76 C77 1.1(10) . . . . ?
C75 C76 C77 C78 -1.0(13) . . . . ?
C76 C77 C78 C73 0.3(13) . . . . ?
C74 C73 C78 C77 0.3(10) . . . . ?
C72 C73 C78 C77 179.4(9) . . . . ?
O3 C72 C79 C84 -53.3(10) . . . . ?
C73 C72 C79 C84 73.7(10) . . . . ?
O3 C72 C79 C80 122.0(8) . . . . ?
C73 C72 C79 C80 -110.9(8) . . . . ?
C84 C79 C80 C81 0.3(5) . . . . ?
C72 C79 C80 C81 -175.1(8) . . . . ?
C79 C80 C81 C82 0.5(5) . . . . ?
C80 C81 C82 C83 -1.3(11) . . . . ?
C81 C82 C83 C84 1.3(15) . . . . ?
C80 C79 C84 C83 -0.3(10) . . . . ?
C72 C79 C84 C83 175.2(9) . . . . ?
C82 C83 C84 C79 -0.5(14) . . . . ?
C62 C61 N4 C59 -122.0(17) . . . . ?
C62 C61 N4 C60 120.4(16) . . . . ?
C62 C61 N4 Mg2 -6(2) . . . . ?
C61 C62 N5 C63 -56.2(13) . . . . ?
C61 C62 N5 C64 179.8(12) . . . . ?
C61 C62 N5 Mg2 62.7(15) . . . . ?
C65 C64 N5 C63 79.3(11) . . . . ?
C65 C64 N5 C62 -156.9(12) . . . . ?
C65 C64 N5 Mg2 -47.7(16) . . . . ?
C64 C65 N6 C66 -122.1(18) . . . . ?
C64 C65 N6 C67 114.9(18) . . . . ?
C64 C65 N6 Mg2 0(2) . . . . ?
C79 C72 O3 Mg2 -91.8(18) . . . . ?
C73 C72 O3 Mg2 141.6(15) . . . . ?
C71 C70 O4 C68 -62.2(17) . . . . ?
C71 C70 O4 Mg2 120.2(15) . . . . ?
C69 C68 O4 C70 -52.9(12) . . . . ?
C69 C68 O4 Mg2 124.2(10) . . . . ?
C72 O3 Mg2 O4 -16(2) . . . . ?
C72 O3 Mg2 N6 84.1(19) . . . . ?
C72 O3 Mg2 N4 -111.3(17) . . . . ?
C72 O3 Mg2 N5 169.6(17) . . . . ?
C90 C85 C86 C87 -1.8(6) . . . . ?
B2 C85 C86 C87 -176.5(4) . . . . ?
C85 C86 C87 C88 0.1(7) . . . . ?
C85 C86 C87 C91 179.4(4) . . . . ?
C86 C87 C88 C89 1.1(7) . . . . ?
C91 C87 C88 C89 -178.2(5) . . . . ?
C87 C88 C89 C90 -0.5(8) . . . . ?
C87 C88 C89 C92 178.7(5) . . . . ?
C86 C85 C90 C89 2.5(6) . . . . ?
B2 C85 C90 C89 176.9(4) . . . . ?
C88 C89 C90 C85 -1.4(8) . . . . ?
C92 C89 C90 C85 179.4(5) . . . . ?
C88 C87 C91 F26' 79.6(14) . . . . ?
C86 C87 C91 F26' -99.8(14) . . . . ?
C88 C87 C91 F27 -115.6(9) . . . . ?
C86 C87 C91 F27 65.1(10) . . . . ?
C88 C87 C91 F25' -157.8(12) . . . . ?
C86 C87 C91 F25' 22.8(13) . . . . ?
C88 C87 C91 F25 5.4(10) . . . . ?
C86 C87 C91 F25 -173.9(8) . . . . ?
C88 C87 C91 F26 125.2(8) . . . . ?
C86 C87 C91 F26 -54.1(9) . . . . ?
C88 C87 C91 F27' -38.7(12) . . . . ?
C86 C87 C91 F27' 141.9(10) . . . . ?
C88 C89 C92 F30' -116.7(16) . . . . ?
C90 C89 C92 F30' 62.6(17) . . . . ?
C88 C89 C92 F28' 5.4(15) . . . . ?
C90 C89 C92 F28' -175.4(14) . . . . ?
C88 C89 C92 F29' 123.1(14) . . . . ?
C90 C89 C92 F29' -57.7(14) . . . . ?
C88 C89 C92 F28 55.0(12) . . . . ?
C90 C89 C92 F28 -125.8(10) . . . . ?
C88 C89 C92 F30 -64.2(10) . . . . ?
C90 C89 C92 F30 115.0(9) . . . . ?
C88 C89 C92 F29 179.0(9) . . . . ?
C90 C89 C92 F29 -1.8(12) . . . . ?
C98 C93 C94 C95 2.6(6) . . . . ?
B2 C93 C94 C95 179.5(4) . . . . ?
C93 C94 C95 C96 -1.5(7) . . . . ?
C93 C94 C95 C99 177.9(5) . . . . ?
C94 C95 C96 C97 -0.4(7) . . . . ?
C99 C95 C96 C97 -179.8(5) . . . . ?
C95 C96 C97 C98 0.9(7) . . . . ?
C95 C96 C97 C100 179.3(5) . . . . ?
C96 C97 C98 C93 0.4(7) . . . . ?
C100 C97 C98 C93 -178.0(5) . . . . ?
C94 C93 C98 C97 -2.1(6) . . . . ?
B2 C93 C98 C97 -179.1(4) . . . . ?
C96 C95 C99 F31' -153.4(12) . . . . ?
C94 C95 C99 F31' 27.2(13) . . . . ?
C96 C95 C99 F33' -16.7(14) . . . . ?
C94 C95 C99 F33' 164.0(12) . . . . ?
C96 C95 C99 F31 162.0(9) . . . . ?
C94 C95 C99 F31 -17.3(11) . . . . ?
C96 C95 C99 F32 28.2(11) . . . . ?
C94 C95 C99 F32 -151.1(9) . . . . ?
C96 C95 C99 F32' 96.9(10) . . . . ?
C94 C95 C99 F32' -82.4(10) . . . . ?
C96 C95 C99 F33 -83.2(7) . . . . ?
C94 C95 C99 F33 97.5(7) . . . . ?
C96 C97 C100 F34 134.9(12) . . . . ?
C98 C97 C100 F34 -46.7(13) . . . . ?
C96 C97 C100 F35' -168.7(13) . . . . ?
C98 C97 C100 F35' 9.7(15) . . . . ?
C96 C97 C100 F36 12.6(13) . . . . ?
C98 C97 C100 F36 -169.0(11) . . . . ?
C96 C97 C100 F35 -106.9(11) . . . . ?
C98 C97 C100 F35 71.5(12) . . . . ?
C96 C97 C100 F36' -42.6(14) . . . . ?
C98 C97 C100 F36' 135.8(12) . . . . ?
C96 C97 C100 F34' 72.4(12) . . . . ?
C98 C97 C100 F34' -109.2(12) . . . . ?
C86 C85 B2 C85 84.6(4) . . . 2_655 ?
C90 C85 B2 C85 -89.6(4) . . . 2_655 ?
C86 C85 B2 C93 -154.5(4) . . . 2_655 ?
C90 C85 B2 C93 31.3(6) . . . 2_655 ?
C86 C85 B2 C93 -37.2(6) . . . . ?
C90 C85 B2 C93 148.6(4) . . . . ?
C94 C93 B2 C85 32.0(6) . . . 2_655 ?
C98 C93 B2 C85 -151.3(4) . . . 2_655 ?
C94 C93 B2 C85 148.8(4) . . . . ?
C98 C93 B2 C85 -34.5(6) . . . . ?
C94 C93 B2 C93 -89.2(4) . . . 2_655 ?
C98 C93 B2 C93 87.5(4) . . . 2_655 ?
