#------------------------------------------------------------------------------
#$Date: 2023-05-05 05:20:12 +0300 (Fri, 05 May 2023) $
#$Revision: 283307 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/21/7712129.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_7712129
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            'C126 H166 B4 F48 Mg4 N6 O12'
_chemical_formula_weight         3009.12
_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   mixed
_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                104.003(4)
_cell_angle_beta                 102.788(3)
_cell_angle_gamma                112.038(3)
_cell_formula_units_Z            1
_cell_length_a                   13.0441(13)
_cell_length_b                   16.924(2)
_cell_length_c                   19.3835(17)
_cell_measurement_reflns_used    9886
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.8
_cell_measurement_theta_min      2.8
_cell_volume                     3609.3(7)
_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'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1088
_diffrn_reflns_av_unetI/netI     0.0863
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            86138
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.702
_diffrn_source                   'Sealed tube'
_exptl_absorpt_coefficient_mu    0.145
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_description       block
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.038
_refine_diff_density_max         0.829
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1157
_refine_ls_number_reflns         12719
_refine_ls_number_restraints     1122
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1367
_refine_ls_R_factor_gt           0.0707
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0936P)²+4.4943P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1710
_refine_ls_wR_factor_ref         0.2136
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7211
_reflns_number_total             12719
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00018d2.cif
_cod_data_source_block           4a
_cod_depositor_comments
'Adding full bibliography for 7712126--7712130.cif.'
_cod_database_code               7712129
_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   0.984
_shelx_estimated_absorpt_t_max   0.995
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
C1 C 0.2543(4) 0.1404(4) 0.3069(3) 0.0482(13) Uani 1 1 d . . . . .
H1A H 0.282469 0.200838 0.342499 0.072 Uiso 1 1 calc R U . . .
H1B H 0.235676 0.097237 0.332019 0.072 Uiso 1 1 calc R U . . .
H1C H 0.184797 0.125855 0.266419 0.072 Uiso 1 1 calc R U . . .
C2 C 0.3773(5) 0.2076(3) 0.2416(3) 0.0449(12) Uani 1 1 d . . . . .
H2A H 0.309723 0.194209 0.200255 0.067 Uiso 1 1 calc R U . . .
H2B H 0.440302 0.208698 0.223358 0.067 Uiso 1 1 calc R U . . .
H2C H 0.402090 0.266052 0.279252 0.067 Uiso 1 1 calc R U . . .
C3 C 0.4520(4) 0.1563(3) 0.3382(2) 0.0332(10) Uani 1 1 d . . . . .
H3A H 0.427856 0.124928 0.371908 0.040 Uiso 1 1 calc R U . . .
H3B H 0.493483 0.221438 0.367279 0.040 Uiso 1 1 calc R U . . .
C4 C 0.5333(4) 0.1265(3) 0.3080(2) 0.0309(10) Uani 1 1 d . . . . .
H4A H 0.565017 0.163412 0.279525 0.037 Uiso 1 1 calc R U . . .
H4B H 0.598825 0.136493 0.350139 0.037 Uiso 1 1 calc R U . . .
C5 C 0.4485(4) -0.0314(3) 0.3034(2) 0.0346(10) Uani 1 1 d . . . . .
H5A H 0.430541 -0.003628 0.346151 0.042 Uiso 1 1 calc R U . . .
H5B H 0.517857 -0.039095 0.322948 0.042 Uiso 1 1 calc R U . . .
C6 C 0.3454(4) -0.1235(3) 0.2539(3) 0.0379(11) Uani 1 1 d . . . . .
H6A H 0.365820 -0.152883 0.213239 0.046 Uiso 1 1 calc R U . . .
H6B H 0.329022 -0.162063 0.283818 0.046 Uiso 1 1 calc R U . . .
C7 C 0.1802(4) -0.1018(4) 0.2768(3) 0.0460(12) Uani 1 1 d . . . . .
H7A H 0.153683 -0.155302 0.290103 0.069 Uiso 1 1 calc R U . . .
H7B H 0.113851 -0.092624 0.255216 0.069 Uiso 1 1 calc R U . . .
H7C H 0.234838 -0.049609 0.321457 0.069 Uiso 1 1 calc R U . . .
C8 C 0.1528(4) -0.1985(3) 0.1561(3) 0.0466(13) Uani 1 1 d . . . . .
H8A H 0.129927 -0.249153 0.173079 0.070 Uiso 1 1 calc R U . . .
H8B H 0.188078 -0.209426 0.118607 0.070 Uiso 1 1 calc R U . . .
H8C H 0.084465 -0.191509 0.134375 0.070 Uiso 1 1 calc R U . . .
C9 C 0.5470(4) 0.0104(3) 0.2160(2) 0.0374(11) Uani 1 1 d . . . . .
H9A H 0.561679 0.049167 0.186772 0.056 Uiso 1 1 calc R U . . .
H9B H 0.507176 -0.052393 0.182661 0.056 Uiso 1 1 calc R U . . .
H9C H 0.620591 0.022269 0.250928 0.056 Uiso 1 1 calc R U . . .
C10 C 0.0853(4) -0.2218(3) -0.0484(2) 0.0373(11) Uani 1 1 d . U . . .
H10A H 0.102728 -0.251598 -0.013752 0.045 Uiso 1 1 calc R U . . .
H10B H 0.158991 -0.178291 -0.048795 0.045 Uiso 1 1 calc R U . . .
C11 C 0.0101(4) -0.2910(4) -0.1268(3) 0.0523(13) Uani 1 1 d . U . . .
H11A H 0.038637 -0.270323 -0.164444 0.063 Uiso 1 1 calc R U . . .
H11B H 0.010455 -0.349191 -0.131129 0.063 Uiso 1 1 calc R U . . .
C12 C -0.1081(5) -0.2994(5) -0.1370(4) 0.089(2) Uani 1 1 d . U . . .
H12A H -0.134896 -0.283849 -0.180243 0.106 Uiso 1 1 calc R U . . .
H12B H -0.162569 -0.361827 -0.146256 0.106 Uiso 1 1 calc R U . . .
C13 C -0.1046(4) -0.2378(3) -0.0686(3) 0.0587(15) Uani 1 1 d . U . . .
H13A H -0.147464 -0.204295 -0.081555 0.070 Uiso 1 1 calc R U . . .
H13B H -0.140219 -0.271878 -0.039460 0.070 Uiso 1 1 calc R U . . .
C14 C 0.1412(3) 0.0407(3) -0.0787(2) 0.0250(9) Uani 1 1 d . . . . .
C15 C 0.1493(4) 0.1166(3) -0.1102(2) 0.0354(10) Uani 1 1 d . . . . .
H15A H 0.176703 0.172980 -0.069091 0.053 Uiso 1 1 calc R U . . .
H15B H 0.072768 0.101041 -0.143839 0.053 Uiso 1 1 calc R U . . .
H15C H 0.203359 0.123562 -0.137356 0.053 Uiso 1 1 calc R U . . .
C16 C 0.0809(4) -0.0507(3) -0.1457(2) 0.0339(10) Uani 1 1 d . . . . .
H16A H -0.000110 -0.065463 -0.169318 0.051 Uiso 1 1 calc R U . . .
H16B H 0.084740 -0.097973 -0.127604 0.051 Uiso 1 1 calc R U . . .
H16C H 0.120386 -0.045910 -0.181890 0.051 Uiso 1 1 calc R U . . .
C17 C 0.2646(3) 0.0579(3) -0.0285(2) 0.0261(9) Uani 1 1 d . . . . .
C18 C 0.3364(4) 0.0377(3) -0.0760(2) 0.0357(11) Uani 1 1 d . . . . .
H18A H 0.415190 0.057228 -0.043299 0.054 Uiso 1 1 calc R U . . .
H18B H 0.339001 0.070001 -0.110547 0.054 Uiso 1 1 calc R U . . .
H18C H 0.300527 -0.026700 -0.104040 0.054 Uiso 1 1 calc R U . . .
C19 C 0.3345(4) 0.1555(3) 0.0288(2) 0.0332(10) Uani 1 1 d . . . . .
H19A H 0.287659 0.168915 0.057256 0.050 Uiso 1 1 calc R U . . .
H19B H 0.354595 0.197243 0.002565 0.050 Uiso 1 1 calc R U . . .
H19C H 0.405373 0.161732 0.062768 0.050 Uiso 1 1 calc R U . . .
C20 C 0.1436(3) 0.3712(3) 0.5701(2) 0.0260(9) Uani 1 1 d . . . . .
C21 C 0.1759(4) 0.4640(3) 0.5864(2) 0.0337(10) Uani 1 1 d . . . . .
H21 H 0.199401 0.501652 0.636497 0.040 Uiso 1 1 calc R U . . .
C22 C 0.1743(4) 0.5020(3) 0.5306(3) 0.0394(11) Uani 1 1 d . . . . .
C23 C 0.1392(4) 0.4490(3) 0.4553(3) 0.0464(12) Uani 1 1 d . . . . .
H23 H 0.138179 0.474599 0.417975 0.056 Uiso 1 1 calc R U . . .
C24 C 0.1055(5) 0.3570(3) 0.4373(3) 0.0442(12) Uani 1 1 d . . . . .
C25 C 0.1073(4) 0.3190(3) 0.4931(2) 0.0362(11) Uani 1 1 d . . . . .
H25 H 0.083564 0.256590 0.478940 0.043 Uiso 1 1 calc R U . . .
C26 C 0.2117(6) 0.6024(4) 0.5511(3) 0.0641(17) Uani 1 1 d D . . . .
C27 C 0.0670(6) 0.2987(4) 0.3565(3) 0.0669(18) Uani 1 1 d D . . . .
C28 C -0.0020(3) 0.3024(3) 0.6339(2) 0.0242(9) Uani 1 1 d . . . . .
C29 C -0.0240(4) 0.3658(3) 0.6812(2) 0.0298(10) Uani 1 1 d . . . . .
H29 H 0.039832 0.418014 0.718172 0.036 Uiso 1 1 calc R U . . .
C30 C -0.1375(4) 0.3543(3) 0.6756(2) 0.0309(10) Uani 1 1 d . . . . .
C31 C -0.2351(4) 0.2770(3) 0.6219(2) 0.0287(9) Uani 1 1 d . . . . .
H31 H -0.311169 0.268432 0.618053 0.034 Uiso 1 1 calc R U . . .
C32 C -0.2157(3) 0.2129(3) 0.5742(2) 0.0248(9) Uani 1 1 d . . . . .
C33 C -0.1025(3) 0.2254(3) 0.5798(2) 0.0246(9) Uani 1 1 d . . . . .
H33 H -0.092793 0.181210 0.546542 0.029 Uiso 1 1 calc R U . . .
C34 C -0.3205(4) 0.1279(3) 0.5179(2) 0.0332(10) Uani 1 1 d D . . . .
C35 C -0.1534(4) 0.4256(3) 0.7270(3) 0.0470(13) Uani 1 1 d D . . . .
C36 C 0.1509(3) 0.2321(3) 0.6123(2) 0.0231(9) Uani 1 1 d . . . . .
C37 C 0.2432(4) 0.2334(3) 0.5863(2) 0.0293(10) Uani 1 1 d . . . . .
H37 H 0.287271 0.284667 0.576979 0.035 Uiso 1 1 calc R U . . .
C38 C 0.2716(4) 0.1612(3) 0.5740(2) 0.0337(10) Uani 1 1 d . . . . .
C39 C 0.2081(4) 0.0838(3) 0.5871(2) 0.0357(11) Uani 1 1 d . . . . .
H39 H 0.226059 0.034870 0.578198 0.043 Uiso 1 1 calc R U . . .
C40 C 0.1179(4) 0.0808(3) 0.6135(2) 0.0293(10) Uani 1 1 d . . . . .
C41 C 0.0906(3) 0.1536(3) 0.6264(2) 0.0262(9) Uani 1 1 d . . . . .
H41 H 0.029773 0.149941 0.645046 0.031 Uiso 1 1 calc R U . . .
C42 C 0.3702(4) 0.1641(3) 0.5463(3) 0.0480(13) Uani 1 1 d D . . . .
C43 C 0.0491(4) -0.0016(3) 0.6297(3) 0.0416(12) Uani 1 1 d D . . . .
C44 C 0.2311(3) 0.3867(3) 0.7178(2) 0.0267(9) Uani 1 1 d . . . . .
C45 C 0.3444(4) 0.4502(3) 0.7297(2) 0.0322(10) Uani 1 1 d . . . . .
H45 H 0.362120 0.462928 0.688503 0.039 Uiso 1 1 calc R U . . .
C46 C 0.4324(4) 0.4955(3) 0.8009(3) 0.0390(11) Uani 1 1 d . . . . .
C47 C 0.4110(4) 0.4785(3) 0.8631(3) 0.0414(12) Uani 1 1 d . . . . .
H47 H 0.469890 0.508789 0.910701 0.050 Uiso 1 1 calc R U . . .
C48 C 0.2990(4) 0.4149(3) 0.8533(2) 0.0371(11) Uani 1 1 d . . . . .
C49 C 0.2116(4) 0.3705(3) 0.7826(2) 0.0319(10) Uani 1 1 d . . . . .
H49 H 0.137265 0.328354 0.777690 0.038 Uiso 1 1 calc R U . . .
C50 C 0.5541(5) 0.5608(4) 0.8092(3) 0.0614(17) Uani 1 1 d D . . . .
C51 C 0.2773(5) 0.3949(4) 0.9203(3) 0.0536(14) Uani 1 1 d D . . . .
C56 C 0.4217(9) 0.7084(6) 0.1043(4) 0.140(4) Uani 1 1 d D . . . .
H56A H 0.447315 0.681484 0.065636 0.168 Uiso 1 1 calc R U . . .
H56B H 0.350334 0.711081 0.079730 0.168 Uiso 1 1 calc R U . . .
C57 C 0.4017(8) 0.6567(6) 0.1522(4) 0.128(3) Uani 1 1 d D . . . .
H57A H 0.398282 0.597568 0.129498 0.154 Uiso 1 1 calc R U . . .
H57B H 0.327735 0.647075 0.160184 0.154 Uiso 1 1 calc R U . . .
C58 C 0.5019(7) 0.7103(5) 0.2252(4) 0.107(3) Uani 1 1 d D . . . .
H58A H 0.476442 0.734289 0.265270 0.129 Uiso 1 1 calc R U . . .
H58B H 0.537661 0.673192 0.239944 0.129 Uiso 1 1 calc R U . . .
C59 C 0.5823(7) 0.7826(6) 0.2094(5) 0.102(2) Uani 1 1 d D . . . .
H59A H 0.624698 0.838425 0.253639 0.122 Uiso 1 1 calc R U . . .
H59B H 0.638561 0.765992 0.192510 0.122 Uiso 1 1 calc R U . . .
B1 B 0.3367(4) -0.0063(3) 0.0669(3) 0.0249(10) Uani 1 1 d . U . . .
B2 B 0.1305(4) 0.3231(3) 0.6334(3) 0.0255(10) Uani 1 1 d . . . . .
N1 N 0.3462(3) 0.1362(2) 0.27574(18) 0.0307(8) Uani 1 1 d . . . . .
N2 N 0.4724(3) 0.0292(2) 0.25861(18) 0.0287(8) Uani 1 1 d . . . . .
N3 N 0.2389(3) -0.1141(2) 0.22121(19) 0.0337(9) Uani 1 1 d . . . . .
O1 O 0.2388(2) -0.00522(17) 0.01204(14) 0.0231(6) Uani 1 1 d . . . . .
O2 O -0.0703(2) -0.03666(18) 0.03228(14) 0.0240(6) Uani 1 1 d . . . . .
O3 O 0.0175(2) -0.17600(18) -0.02562(15) 0.0304(7) Uani 1 1 d . . . . .
O5 O 0.5069(7) 0.7925(4) 0.1506(4) 0.138(2) Uani 1 1 d D . . . .
F7 F -0.2963(2) 0.08669(17) 0.46009(14) 0.0476(7) Uani 1 1 d D U . . .
F8 F -0.4092(2) 0.14388(18) 0.48738(13) 0.0452(7) Uani 1 1 d D U . . .
F9 F -0.3644(3) 0.06680(18) 0.54926(16) 0.0638(9) Uani 1 1 d D U . . .
F13 F 0.4347(4) 0.2425(3) 0.5451(4) 0.142(2) Uani 1 1 d D U . . .
F14 F 0.3328(3) 0.1039(3) 0.47664(19) 0.0949(13) Uani 1 1 d D U . . .
F15 F 0.4422(3) 0.1402(2) 0.58647(18) 0.0681(9) Uani 1 1 d D U . . .
F22 F 0.3449(3) 0.3581(3) 0.9497(2) 0.0856(11) Uani 1 1 d D U . . .
F23 F 0.3050(4) 0.4684(2) 0.97779(18) 0.0967(13) Uani 1 1 d D U . . .
F24 F 0.1678(3) 0.3353(2) 0.90688(15) 0.0642(9) Uani 1 1 d D U . . .
F1 F 0.2717(14) 0.6514(6) 0.6220(5) 0.124(5) Uani 0.591(10) 1 d D U P A 1
F2 F 0.2904(7) 0.6419(4) 0.5187(5) 0.081(3) Uani 0.591(10) 1 d D U P A 1
F3 F 0.1274(8) 0.6198(8) 0.5237(10) 0.124(5) Uani 0.591(10) 1 d D U P A 1
F4 F 0.1517(8) 0.3313(5) 0.3250(4) 0.098(3) Uani 0.608(11) 1 d D U P B 1
F5 F -0.0257(9) 0.2958(10) 0.3129(5) 0.108(5) Uani 0.608(11) 1 d D U P B 1
F6 F 0.0536(11) 0.2164(6) 0.3446(6) 0.089(5) Uani 0.608(11) 1 d D U P B 1
F10 F -0.1107(8) 0.4374(5) 0.7992(3) 0.090(2) Uani 0.765(10) 1 d D U P C 1
F11 F -0.0947(7) 0.5086(3) 0.7249(4) 0.080(2) Uani 0.765(10) 1 d D U P C 1
F12 F -0.2632(4) 0.4114(5) 0.7131(5) 0.099(3) Uani 0.765(10) 1 d D U P C 1
F16 F -0.0699(5) -0.0274(5) 0.6023(6) 0.077(3) Uani 0.589(10) 1 d D U P D 1
F17 F 0.0524(10) -0.0741(6) 0.5916(7) 0.087(4) Uani 0.589(10) 1 d D U P D 1
F18 F 0.0730(12) 0.0090(6) 0.6976(4) 0.104(5) Uani 0.589(10) 1 d D U P D 1
F19 F 0.5980(9) 0.5229(9) 0.7651(9) 0.115(5) Uani 0.555(15) 1 d D U P E 1
F20 F 0.6275(7) 0.5970(10) 0.8807(4) 0.089(4) Uani 0.555(15) 1 d D U P E 1
F21 F 0.5499(10) 0.6328(9) 0.7981(13) 0.145(6) Uani 0.555(15) 1 d D U P E 1
F1' F 0.3155(10) 0.6526(10) 0.5966(12) 0.120(6) Uani 0.409(10) 1 d D U P A 2
F2' F 0.169(2) 0.6248(11) 0.4968(8) 0.128(7) Uani 0.409(10) 1 d D U P A 2
F3' F 0.1511(11) 0.6278(6) 0.5970(8) 0.074(3) Uani 0.409(10) 1 d D U P A 2
F4' F 0.037(2) 0.3326(11) 0.3095(8) 0.124(8) Uani 0.392(11) 1 d D U P B 2
F5' F -0.0567(12) 0.2331(10) 0.3377(6) 0.107(5) Uani 0.392(11) 1 d D U P B 2
F6' F 0.099(2) 0.2386(14) 0.3426(13) 0.123(8) Uani 0.392(11) 1 d D U P B 2
F10' F -0.0581(14) 0.4982(13) 0.7699(13) 0.082(6) Uani 0.235(10) 1 d D U P C 2
F11' F -0.218(2) 0.4556(16) 0.6878(10) 0.084(6) Uani 0.235(10) 1 d D U P C 2
F12' F -0.213(2) 0.3920(12) 0.7688(12) 0.078(6) Uani 0.235(10) 1 d D U P C 2
F16' F -0.0083(14) 0.0090(7) 0.6732(10) 0.078(4) Uani 0.411(10) 1 d D U P D 2
F17' F -0.0060(15) -0.0757(9) 0.5735(7) 0.100(7) Uani 0.411(10) 1 d D U P D 2
F18' F 0.1287(8) -0.0233(8) 0.6750(8) 0.072(3) Uani 0.411(10) 1 d D U P D 2
F19' F 0.5704(9) 0.5694(10) 0.7476(6) 0.077(4) Uani 0.445(15) 1 d D U P E 2
F20' F 0.6369(9) 0.5429(13) 0.8446(15) 0.118(6) Uani 0.445(15) 1 d D U P E 2
F21' F 0.5862(14) 0.6466(7) 0.8460(9) 0.100(5) Uani 0.445(15) 1 d D U P E 2
Mg1 Mg 0.08039(11) -0.03654(8) 0.03200(7) 0.0213(3) Uani 1 1 d . U . . .
Mg2 Mg 0.29811(11) 0.00637(9) 0.18726(7) 0.0251(3) Uani 1 1 d . U . . .
O4 O 0.3688(4) 0.7631(3) 0.8151(3) 0.0508(15) Uani 0.710(7) 1 d D U P F 3
C52 C 0.3363(12) 0.8000(7) 0.8799(6) 0.061(2) Uani 0.710(7) 1 d D U P F 3
H52A H 0.263950 0.804923 0.862678 0.074 Uiso 0.710(7) 1 calc R U P F 3
H52B H 0.398688 0.859419 0.914494 0.074 Uiso 0.710(7) 1 calc R U P F 3
C53 C 0.3197(9) 0.7275(6) 0.9168(5) 0.059(2) Uani 0.710(7) 1 d D U P F 3
H53A H 0.392656 0.744967 0.956603 0.071 Uiso 0.710(7) 1 calc R U P F 3
H53B H 0.258960 0.722181 0.939150 0.071 Uiso 0.710(7) 1 calc R U P F 3
C54 C 0.2860(12) 0.6412(7) 0.8589(7) 0.106(3) Uani 0.710(7) 1 d D U P F 3
H54A H 0.204142 0.599526 0.847364 0.127 Uiso 0.710(7) 1 calc R U P F 3
H54B H 0.334775 0.613334 0.875666 0.127 Uiso 0.710(7) 1 calc R U P F 3
C55 C 0.3042(10) 0.6630(6) 0.7892(6) 0.086(3) Uani 0.710(7) 1 d D U P F 3
H55A H 0.349384 0.635083 0.769375 0.104 Uiso 0.710(7) 1 calc R U P F 3
H55B H 0.228860 0.640524 0.749721 0.104 Uiso 0.710(7) 1 calc R U P F 3
O4' O 0.331(2) 0.7728(13) 0.8615(11) 0.083(4) Uani 0.290(7) 1 d D U P F 4
C52' C 0.342(2) 0.7676(13) 0.9366(11) 0.074(4) Uani 0.290(7) 1 d D U P F 4
H52C H 0.331970 0.815913 0.968872 0.089 Uiso 0.290(7) 1 calc R U P F 4
H52D H 0.416750 0.770100 0.961168 0.089 Uiso 0.290(7) 1 calc R U P F 4
C53' C 0.2408(18) 0.6754(12) 0.9168(9) 0.064(4) Uani 0.290(7) 1 d D U P F 4
H53C H 0.170102 0.680205 0.919978 0.076 Uiso 0.290(7) 1 calc R U P F 4
H53D H 0.260450 0.644024 0.949473 0.076 Uiso 0.290(7) 1 calc R U P F 4
C54' C 0.2252(19) 0.6238(12) 0.8292(10) 0.071(4) Uani 0.290(7) 1 d D U P F 4
H54C H 0.265835 0.586115 0.828471 0.085 Uiso 0.290(7) 1 calc R U P F 4
H54D H 0.142226 0.584294 0.800084 0.085 Uiso 0.290(7) 1 calc R U P F 4
C55' C 0.272(3) 0.6889(15) 0.7951(11) 0.091(5) Uani 0.290(7) 1 d D U P F 4
H55C H 0.210020 0.689441 0.757084 0.109 Uiso 0.290(7) 1 calc R U P F 4
H55D H 0.327079 0.677858 0.772669 0.109 Uiso 0.290(7) 1 calc R U P F 4
O7 O 0.0809(11) 0.5986(7) 1.0039(9) 0.134(4) Uani 0.5 1 d D U P G -5
C60 C 0.1183(16) 0.5331(11) 0.9730(12) 0.120(5) Uani 0.5 1 d D U P G -5
H60A H 0.203342 0.556725 0.992331 0.144 Uiso 0.5 1 calc R U P G -5
H60B H 0.089635 0.510090 0.918041 0.144 Uiso 0.5 1 calc R U P G -5
C61 C 0.0553(18) 0.4609(11) 1.0051(15) 0.113(5) Uani 0.5 1 d D U P G -5
H61A H 0.040836 0.400543 0.974690 0.136 Uiso 0.5 1 calc R U P G -5
H61B H 0.102343 0.475613 1.056988 0.136 Uiso 0.5 1 calc R U P G -5
C62 C -0.0612(15) 0.4650(10) 1.0013(14) 0.129(5) Uani 0.5 1 d D U P G -5
H62A H -0.120610 0.427968 0.951281 0.155 Uiso 0.5 1 calc R U P G -5
H62B H -0.090711 0.444301 1.038627 0.155 Uiso 0.5 1 calc R U P G -5
C63 C -0.028(2) 0.5664(12) 1.0186(18) 0.140(7) Uani 0.5 1 d D U P G -5
H63A H -0.087459 0.574786 0.985397 0.168 Uiso 0.5 1 calc R U P G -5
H63B H -0.016706 0.596980 1.070941 0.168 Uiso 0.5 1 calc R U P G -5
O6 O 0.487(3) 0.4485(16) 0.5174(18) 0.228(8) Uani 0.5 1 d D U P H -6
C65 C 0.529(4) 0.535(3) 0.5760(13) 0.203(8) Uani 0.5 1 d D U P H -6
H65A H 0.601115 0.550482 0.615258 0.244 Uiso 0.5 1 calc R U P H -6
H65B H 0.469790 0.536936 0.598645 0.244 Uiso 0.5 1 calc R U P H -6
C66 C 0.548(3) 0.5953(13) 0.5286(19) 0.189(8) Uani 0.5 1 d D U P H -6
H66A H 0.629460 0.642163 0.549264 0.227 Uiso 0.5 1 calc R U P H -6
H66B H 0.497569 0.625088 0.529734 0.227 Uiso 0.5 1 calc R U P H -6
C67 C 0.520(4) 0.536(3) 0.4462(16) 0.198(8) Uani 0.5 1 d D U P H -6
H67A H 0.460175 0.542793 0.411795 0.238 Uiso 0.5 1 calc R U P H -6
H67B H 0.590060 0.554796 0.432620 0.238 Uiso 0.5 1 calc R U P H -6
C68 C 0.475(4) 0.436(2) 0.4400(16) 0.203(8) Uani 0.5 1 d D U P H -6
H68A H 0.393406 0.398971 0.406384 0.243 Uiso 0.5 1 calc R U P H -6
H68B H 0.523579 0.409755 0.423509 0.243 Uiso 0.5 1 calc R U P H -6
H12 H 0.148(3) -0.013(2) 0.1364(18) 0.018(2) Uiso 1 1 d . U . . .
H1D H 0.383(3) 0.057(3) 0.124(2) 0.025(4) Uiso 1 1 d . U . . .
H1E H 0.405(3) -0.011(2) 0.047(2) 0.023(4) Uiso 1 1 d . U . . .
H1F H 0.299(3) -0.067(3) 0.085(2) 0.025(4) Uiso 1 1 d . 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'
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 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 C4 111.0(3) . . ?
N1 C3 H3A 109.4 . . ?
C4 C3 H3A 109.4 . . ?
N1 C3 H3B 109.4 . . ?
C4 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
N2 C4 C3 111.9(3) . . ?
N2 C4 H4A 109.2 . . ?
C3 C4 H4A 109.2 . . ?
N2 C4 H4B 109.2 . . ?
C3 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
N2 C5 C6 109.9(3) . . ?
N2 C5 H5A 109.7 . . ?
C6 C5 H5A 109.7 . . ?
N2 C5 H5B 109.7 . . ?
C6 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
N3 C6 C5 111.2(4) . . ?
N3 C6 H6A 109.4 . . ?
C5 C6 H6A 109.4 . . ?
N3 C6 H6B 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O3 C10 C11 106.2(4) . . ?
O3 C10 H10A 110.5 . . ?
C11 C10 H10A 110.5 . . ?
O3 C10 H10B 110.5 . . ?
C11 C10 H10B 110.5 . . ?
H10A C10 H10B 108.7 . . ?
C12 C11 C10 105.4(4) . . ?
C12 C11 H11A 110.7 . . ?
C10 C11 H11A 110.7 . . ?
C12 C11 H11B 110.7 . . ?
C10 C11 H11B 110.7 . . ?
H11A C11 H11B 108.8 . . ?
C13 C12 C11 108.6(5) . . ?
C13 C12 H12A 110.0 . . ?
C11 C12 H12A 110.0 . . ?
C13 C12 H12B 110.0 . . ?
C11 C12 H12B 110.0 . . ?
H12A C12 H12B 108.4 . . ?
O3 C13 C12 106.8(4) . . ?
O3 C13 H13A 110.4 . . ?
C12 C13 H13A 110.4 . . ?
O3 C13 H13B 110.4 . . ?
C12 C13 H13B 110.4 . . ?
H13A C13 H13B 108.6 . . ?
O2 C14 C15 109.3(3) 2 . ?
O2 C14 C16 108.3(3) 2 . ?
C15 C14 C16 108.3(3) . . ?
O2 C14 C17 107.3(3) 2 . ?
C15 C14 C17 112.2(3) . . ?
C16 C14 C17 111.3(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O1 C17 C18 109.7(3) . . ?
O1 C17 C19 109.1(3) . . ?
C18 C17 C19 109.6(3) . . ?
O1 C17 C14 104.8(3) . . ?
C18 C17 C14 112.0(3) . . ?
C19 C17 C14 111.5(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 115.2(4) . . ?
C21 C20 B2 123.0(4) . . ?
C25 C20 B2 121.3(4) . . ?
C22 C21 C20 122.3(4) . . ?
C22 C21 H21 118.8 . . ?
C20 C21 H21 118.8 . . ?
C23 C22 C21 121.1(4) . . ?
C23 C22 C26 118.6(4) . . ?
C21 C22 C26 120.3(4) . . ?
C24 C23 C22 118.0(4) . . ?
C24 C23 H23 121.0 . . ?
C22 C23 H23 121.0 . . ?
C23 C24 C25 120.9(4) . . ?
C23 C24 C27 118.7(4) . . ?
C25 C24 C27 120.4(4) . . ?
C24 C25 C20 122.5(4) . . ?
C24 C25 H25 118.7 . . ?
C20 C25 H25 118.7 . . ?
F1' C26 F2' 120.1(13) . . ?
F3 C26 F1 113.3(11) . . ?
F3 C26 F2 101.1(7) . . ?
F1 C26 F2 100.4(8) . . ?
F1' C26 F3' 98.9(10) . . ?
F2' C26 F3' 95.9(11) . . ?
F1' C26 C22 114.4(9) . . ?
F3 C26 C22 112.9(7) . . ?
F2' C26 C22 114.4(9) . . ?
F1 C26 C22 115.2(6) . . ?
F2 C26 C22 112.4(6) . . ?
F3' C26 C22 109.1(6) . . ?
F6' C27 F4' 124.0(16) . . ?
F5 C27 F6 109.0(9) . . ?
F5 C27 F4 103.9(8) . . ?
F6 C27 F4 101.3(8) . . ?
F6' C27 F5' 93.5(12) . . ?
F4' C27 F5' 91.4(11) . . ?
F6' C27 C24 117.4(12) . . ?
F4' C27 C24 114.9(10) . . ?
F5 C27 C24 114.4(7) . . ?
F6 C27 C24 115.5(6) . . ?
F4 C27 C24 111.4(6) . . ?
F5' C27 C24 104.9(6) . . ?
C29 C28 C33 115.3(4) . . ?
C29 C28 B2 122.3(3) . . ?
C33 C28 B2 121.9(3) . . ?
C30 C29 C28 122.9(4) . . ?
C30 C29 H29 118.5 . . ?
C28 C29 H29 118.5 . . ?
C31 C30 C29 120.4(4) . . ?
C31 C30 C35 120.0(4) . . ?
C29 C30 C35 119.6(4) . . ?
C30 C31 C32 117.9(4) . . ?
C30 C31 H31 121.1 . . ?
C32 C31 H31 121.1 . . ?
C33 C32 C31 121.2(4) . . ?
C33 C32 C34 120.6(4) . . ?
C31 C32 C34 118.1(4) . . ?
C32 C33 C28 122.3(4) . . ?
C32 C33 H33 118.9 . . ?
C28 C33 H33 118.9 . . ?
F8 C34 F9 105.5(3) . . ?
F8 C34 F7 106.3(3) . . ?
F9 C34 F7 107.4(4) . . ?
F8 C34 C32 112.4(4) . . ?
F9 C34 C32 112.2(3) . . ?
F7 C34 C32 112.6(3) . . ?
F12 C35 F10 106.5(6) . . ?
F10' C35 F12' 109.7(14) . . ?
F10' C35 F11' 104.2(15) . . ?
F12' C35 F11' 105.2(14) . . ?
F12 C35 F11 105.8(6) . . ?
F10 C35 F11 103.3(5) . . ?
F10' C35 C30 115.3(8) . . ?
F12 C35 C30 114.6(4) . . ?
F10 C35 C30 113.1(4) . . ?
F12' C35 C30 110.9(8) . . ?
F11' C35 C30 111.0(8) . . ?
F11 C35 C30 112.6(4) . . ?
C41 C36 C37 115.2(4) . . ?
C41 C36 B2 124.3(3) . . ?
C37 C36 B2 120.0(3) . . ?
C38 C37 C36 122.6(4) . . ?
C38 C37 H37 118.7 . . ?
C36 C37 H37 118.7 . . ?
C39 C38 C37 120.4(4) . . ?
C39 C38 C42 117.9(4) . . ?
C37 C38 C42 121.7(4) . . ?
C40 C39 C38 118.5(4) . . ?
C40 C39 H39 120.8 . . ?
C38 C39 H39 120.8 . . ?
C39 C40 C41 120.8(4) . . ?
C39 C40 C43 119.6(4) . . ?
C41 C40 C43 119.6(4) . . ?
C40 C41 C36 122.4(4) . . ?
C40 C41 H41 118.8 . . ?
C36 C41 H41 118.8 . . ?
F13 C42 F15 106.9(5) . . ?
F13 C42 F14 106.6(5) . . ?
F15 C42 F14 102.7(4) . . ?
F13 C42 C38 114.1(4) . . ?
F15 C42 C38 113.1(4) . . ?
F14 C42 C38 112.5(4) . . ?
F17' C43 F16' 114.0(10) . . ?
F18 C43 F17 111.2(8) . . ?
F18 C43 F16 105.5(7) . . ?
F17 C43 F16 100.7(7) . . ?
F17' C43 F18' 99.5(9) . . ?
F16' C43 F18' 99.2(9) . . ?
F18 C43 C40 114.9(5) . . ?
F17' C43 C40 115.5(8) . . ?
F16' C43 C40 116.4(5) . . ?
F17 C43 C40 112.6(6) . . ?
F16 C43 C40 110.7(4) . . ?
F18' C43 C40 109.3(5) . . ?
C45 C44 C49 115.4(4) . . ?
C45 C44 B2 123.6(4) . . ?
C49 C44 B2 120.5(3) . . ?
C44 C45 C46 122.5(4) . . ?
C44 C45 H45 118.7 . . ?
C46 C45 H45 118.7 . . ?
C47 C46 C45 120.9(4) . . ?
C47 C46 C50 119.4(4) . . ?
C45 C46 C50 119.6(4) . . ?
C46 C47 C48 118.2(4) . . ?
C46 C47 H47 120.9 . . ?
C48 C47 H47 120.9 . . ?
C49 C48 C47 120.7(4) . . ?
C49 C48 C51 121.3(4) . . ?
C47 C48 C51 117.9(4) . . ?
C48 C49 C44 122.3(4) . . ?
C48 C49 H49 118.9 . . ?
C44 C49 H49 118.9 . . ?
F19 C50 F21 113.2(11) . . ?
F19' C50 F21' 97.5(9) . . ?
F19' C50 F20' 108.0(11) . . ?
F21' C50 F20' 105.5(10) . . ?
F19 C50 F20 109.7(8) . . ?
F21 C50 F20 101.4(9) . . ?
F19' C50 C46 116.3(6) . . ?
F19 C50 C46 112.3(6) . . ?
F21 C50 C46 108.1(7) . . ?
F21' C50 C46 115.1(8) . . ?
F20' C50 C46 112.9(6) . . ?
F20 C50 C46 111.7(5) . . ?
F23 C51 F24 107.8(5) . . ?
F23 C51 F22 103.4(4) . . ?
F24 C51 F22 104.4(4) . . ?
F23 C51 C48 113.3(4) . . ?
F24 C51 C48 114.5(4) . . ?
F22 C51 C48 112.6(5) . . ?
O5 C56 C57 105.3(6) . . ?
O5 C56 H56A 110.7 . . ?
C57 C56 H56A 110.7 . . ?
O5 C56 H56B 110.7 . . ?
C57 C56 H56B 110.7 . . ?
H56A C56 H56B 108.8 . . ?
C56 C57 C58 106.7(7) . . ?
C56 C57 H57A 110.4 . . ?
C58 C57 H57A 110.4 . . ?
C56 C57 H57B 110.4 . . ?
C58 C57 H57B 110.4 . . ?
H57A C57 H57B 108.6 . . ?
C59 C58 C57 103.5(6) . . ?
C59 C58 H58A 111.1 . . ?
C57 C58 H58A 111.1 . . ?
C59 C58 H58B 111.1 . . ?
C57 C58 H58B 111.1 . . ?
H58A C58 H58B 109.0 . . ?
O5 C59 C58 103.0(6) . . ?
O5 C59 H59A 111.2 . . ?
C58 C59 H59A 111.2 . . ?
O5 C59 H59B 111.2 . . ?
C58 C59 H59B 111.2 . . ?
H59A C59 H59B 109.1 . . ?
O1 B1 Mg2 108.1(3) . . ?
O1 B1 H1D 113.4(18) . . ?
Mg2 B1 H1D 51.4(17) . . ?
O1 B1 H1E 116.5(19) . . ?
Mg2 B1 H1E 135.4(19) . . ?
H1D B1 H1E 107(3) . . ?
O1 B1 H1F 108.4(19) . . ?
Mg2 B1 H1F 56.0(18) . . ?
H1D B1 H1F 103(2) . . ?
H1E B1 H1F 108(3) . . ?
C36 B2 C28 113.9(3) . . ?
C36 B2 C20 111.5(3) . . ?
C28 B2 C20 103.3(3) . . ?
C36 B2 C44 102.7(3) . . ?
C28 B2 C44 111.9(3) . . ?
C20 B2 C44 113.8(3) . . ?
C1 N1 C3 109.1(3) . . ?
C1 N1 C2 107.7(4) . . ?
C3 N1 C2 108.9(3) . . ?
C1 N1 Mg2 116.2(3) . . ?
C3 N1 Mg2 107.8(2) . . ?
C2 N1 Mg2 106.8(2) . . ?
C4 N2 C9 108.9(3) . . ?
C4 N2 C5 111.4(3) . . ?
C9 N2 C5 109.7(3) . . ?
C4 N2 Mg2 105.6(2) . . ?
C9 N2 Mg2 114.8(2) . . ?
C5 N2 Mg2 106.5(2) . . ?
C7 N3 C6 111.1(3) . . ?
C7 N3 C8 106.8(4) . . ?
C6 N3 C8 109.7(4) . . ?
C7 N3 Mg2 110.7(3) . . ?
C6 N3 Mg2 106.6(2) . . ?
C8 N3 Mg2 112.1(3) . . ?
C17 O1 B1 119.7(3) . . ?
C17 O1 Mg1 114.5(2) . . ?
B1 O1 Mg1 118.4(2) . . ?
C14 O2 Mg1 140.8(2) 2 . ?
C14 O2 Mg1 114.8(2) 2 2 ?
Mg1 O2 Mg1 99.16(11) . 2 ?
C13 O3 C10 106.9(3) . . ?
C13 O3 Mg1 123.8(3) . . ?
C10 O3 Mg1 126.9(2) . . ?
C56 O5 C59 107.9(6) . . ?
O2 Mg1 O2 80.83(11) . 2 ?
O2 Mg1 O1 159.95(12) . . ?
O2 Mg1 O1 79.24(10) 2 . ?
O2 Mg1 O3 98.57(12) . . ?
O2 Mg1 O3 115.81(12) 2 . ?
O1 Mg1 O3 92.10(11) . . ?
O2 Mg1 Mg1 40.53(8) . 2 ?
O2 Mg1 Mg1 40.31(8) 2 2 ?
O1 Mg1 Mg1 119.51(9) . 2 ?
O3 Mg1 Mg1 112.59(10) . 2 ?
O2 Mg1 Mg2 124.36(9) . . ?
O2 Mg1 Mg2 130.68(9) 2 . ?
O1 Mg1 Mg2 68.94(8) . . ?
O3 Mg1 Mg2 102.40(9) . . ?
Mg1 Mg1 Mg2 143.02(7) 2 . ?
O2 Mg1 H12 98.5(10) . . ?
O2 Mg1 H12 136.6(10) 2 . ?
O1 Mg1 H12 94.4(10) . . ?
O3 Mg1 H12 107.2(10) . . ?
Mg1 Mg1 H12 125.1(10) 2 . ?
Mg2 Mg1 H12 25.9(10) . . ?
N1 Mg2 N3 114.61(14) . . ?
N1 Mg2 N2 81.41(13) . . ?
N3 Mg2 N2 81.26(13) . . ?
N1 Mg2 B1 124.30(15) . . ?
N3 Mg2 B1 120.31(15) . . ?
N2 Mg2 B1 97.80(14) . . ?
N1 Mg2 Mg1 110.87(10) . . ?
N3 Mg2 Mg1 106.94(10) . . ?
N2 Mg2 Mg1 159.21(10) . . ?
B1 Mg2 Mg1 61.48(11) . . ?
N1 Mg2 H12 95.8(10) . . ?
N3 Mg2 H12 95.3(10) . . ?
N2 Mg2 H12 174.1(10) . . ?
B1 Mg2 H12 88.1(10) . . ?
Mg1 Mg2 H12 26.6(10) . . ?
N1 Mg2 H1D 97.9(11) . . ?
N3 Mg2 H1D 142.1(11) . . ?
N2 Mg2 H1D 85.2(11) . . ?
B1 Mg2 H1D 27.9(11) . . ?
Mg1 Mg2 H1D 76.7(11) . . ?
H12 Mg2 H1D 100.4(15) . . ?
N1 Mg2 H1F 151.3(11) . . ?
N3 Mg2 H1F 93.2(11) . . ?
N2 Mg2 H1F 96.9(10) . . ?
B1 Mg2 H1F 27.2(10) . . ?
Mg1 Mg2 H1F 64.1(10) . . ?
H12 Mg2 H1F 88.1(14) . . ?
H1D Mg2 H1F 53.5(15) . . ?
C55 O4 C52 106.7(7) . . ?
O4 C52 C53 101.9(7) . . ?
O4 C52 H52A 111.4 . . ?
C53 C52 H52A 111.4 . . ?
O4 C52 H52B 111.4 . . ?
C53 C52 H52B 111.4 . . ?
H52A C52 H52B 109.2 . . ?
C54 C53 C52 108.3(7) . . ?
C54 C53 H53A 110.0 . . ?
C52 C53 H53A 110.0 . . ?
C54 C53 H53B 110.0 . . ?
C52 C53 H53B 110.0 . . ?
H53A C53 H53B 108.4 . . ?
C53 C54 C55 106.1(8) . . ?
C53 C54 H54A 110.5 . . ?
C55 C54 H54A 110.5 . . ?
C53 C54 H54B 110.5 . . ?
C55 C54 H54B 110.5 . . ?
H54A C54 H54B 108.7 . . ?
O4 C55 C54 105.9(7) . . ?
O4 C55 H55A 110.6 . . ?
C54 C55 H55A 110.6 . . ?
O4 C55 H55B 110.6 . . ?
C54 C55 H55B 110.6 . . ?
H55A C55 H55B 108.7 . . ?
C55' O4' C52' 119.5(18) . . ?
O4' C52' C53' 100.8(15) . . ?
O4' C52' H52C 111.6 . . ?
C53' C52' H52C 111.6 . . ?
O4' C52' H52D 111.6 . . ?
C53' C52' H52D 111.6 . . ?
H52C C52' H52D 109.4 . . ?
C52' C53' C54' 101.7(11) . . ?
C52' C53' H53C 111.4 . . ?
C54' C53' H53C 111.4 . . ?
C52' C53' H53D 111.4 . . ?
C54' C53' H53D 111.4 . . ?
H53C C53' H53D 109.3 . . ?
C55' C54' C53' 110.8(12) . . ?
C55' C54' H54C 109.5 . . ?
C53' C54' H54C 109.5 . . ?
C55' C54' H54D 109.5 . . ?
C53' C54' H54D 109.5 . . ?
H54C C54' H54D 108.1 . . ?
C54' C55' O4' 100.0(15) . . ?
C54' C55' H55C 111.8 . . ?
O4' C55' H55C 111.8 . . ?
C54' C55' H55D 111.8 . . ?
O4' C55' H55D 111.8 . . ?
H55C C55' H55D 109.5 . . ?
C60 O7 C63 118.3(11) . . ?
O7 C60 C61 97.2(10) . . ?
O7 C60 H60A 112.3 . . ?
C61 C60 H60A 112.3 . . ?
O7 C60 H60B 112.3 . . ?
C61 C60 H60B 112.3 . . ?
H60A C60 H60B 109.9 . . ?
C62 C61 C60 104.8(12) . . ?
C62 C61 H61A 110.8 . . ?
C60 C61 H61A 110.8 . . ?
C62 C61 H61B 110.8 . . ?
C60 C61 H61B 110.8 . . ?
H61A C61 H61B 108.9 . . ?
C63 C62 C61 103.6(10) . . ?
C63 C62 H62A 111.1 . . ?
C61 C62 H62A 111.1 . . ?
C63 C62 H62B 111.1 . . ?
C61 C62 H62B 111.1 . . ?
H62A C62 H62B 109.0 . . ?
O7 C63 C62 101.7(11) . . ?
O7 C63 H63A 111.4 . . ?
C62 C63 H63A 111.4 . . ?
O7 C63 H63B 111.4 . . ?
C62 C63 H63B 111.4 . . ?
H63A C63 H63B 109.3 . . ?
C68 O6 C65 124.6(12) . . ?
O6 C65 C66 98.7(11) . . ?
O6 C65 H65A 112.0 . . ?
C66 C65 H65A 112.0 . . ?
O6 C65 H65B 112.0 . . ?
C66 C65 H65B 112.0 . . ?
H65A C65 H65B 109.7 . . ?
C65 C66 C67 109.1(11) . . ?
C65 C66 H66A 109.9 . . ?
C67 C66 H66A 109.9 . . ?
C65 C66 H66B 109.9 . . ?
C67 C66 H66B 109.9 . . ?
H66A C66 H66B 108.3 . . ?
C68 C67 C66 108.7(11) . . ?
C68 C67 H67A 110.0 . . ?
C66 C67 H67A 110.0 . . ?
C68 C67 H67B 110.0 . . ?
C66 C67 H67B 110.0 . . ?
H67A C67 H67B 108.3 . . ?
O6 C68 C67 98.8(11) . . ?
O6 C68 H68A 112.0 . . ?
C67 C68 H68A 112.0 . . ?
O6 C68 H68B 112.0 . . ?
C67 C68 H68B 112.0 . . ?
H68A C68 H68B 109.7 . . ?
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 1.473(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 N1 1.482(5) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 N1 1.482(5) . ?
C3 C4 1.503(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 N2 1.476(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 N2 1.487(5) . ?
C5 C6 1.514(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 N3 1.477(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 N3 1.472(6) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 N3 1.480(5) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 N2 1.480(5) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 O3 1.449(5) . ?
C10 C11 1.503(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.457(7) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.454(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 O3 1.437(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 O2 1.421(4) 2 ?
C14 C15 1.531(5) . ?
C14 C16 1.536(6) . ?
C14 C17 1.562(5) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 O1 1.457(4) . ?
C17 C18 1.521(5) . ?
C17 C19 1.526(6) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.395(6) . ?
C20 C25 1.403(6) . ?
C20 B2 1.635(6) . ?
C21 C22 1.387(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.380(6) . ?
C22 C26 1.499(7) . ?
C23 C24 1.377(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.385(6) . ?
C24 C27 1.486(7) . ?
C25 H25 0.9300 . ?
C26 F1' 1.257(13) . ?
C26 F3 1.280(10) . ?
C26 F2' 1.285(12) . ?
C26 F1 1.293(10) . ?
C26 F2 1.368(8) . ?
C26 F3' 1.408(10) . ?
C27 F6' 1.231(15) . ?
C27 F4' 1.255(13) . ?
C27 F5 1.289(10) . ?
C27 F6 1.292(10) . ?
C27 F4 1.380(9) . ?
C27 F5' 1.473(13) . ?
C28 C29 1.395(6) . ?
C28 C33 1.401(5) . ?
C28 B2 1.632(6) . ?
C29 C30 1.394(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.385(6) . ?
C30 C35 1.480(6) . ?
C31 C32 1.387(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.386(5) . ?
C32 C34 1.495(6) . ?
C33 H33 0.9300 . ?
C34 F8 1.331(5) . ?
C34 F9 1.334(5) . ?
C34 F7 1.336(5) . ?
C35 F10' 1.284(14) . ?
C35 F12 1.312(7) . ?
C35 F10 1.322(6) . ?
C35 F12' 1.326(13) . ?
C35 F11' 1.330(14) . ?
C35 F11 1.339(7) . ?
C36 C41 1.394(5) . ?
C36 C37 1.398(5) . ?
C36 B2 1.631(6) . ?
C37 C38 1.387(6) . ?
C37 H37 0.9300 . ?
C38 C39 1.381(6) . ?
C38 C42 1.489(6) . ?
C39 C40 1.372(6) . ?
C39 H39 0.9300 . ?
C40 C41 1.389(6) . ?
C40 C43 1.499(6) . ?
C41 H41 0.9300 . ?
C42 F13 1.286(6) . ?
C42 F15 1.328(5) . ?
C42 F14 1.330(6) . ?
C43 F18 1.234(7) . ?
C43 F17' 1.262(11) . ?
C43 F16' 1.269(9) . ?
C43 F17 1.290(9) . ?
C43 F16 1.378(7) . ?
C43 F18' 1.420(9) . ?
C44 C45 1.389(6) . ?
C44 C49 1.405(6) . ?
C44 B2 1.641(6) . ?
C45 C46 1.393(6) . ?
C45 H45 0.9300 . ?
C46 C47 1.367(6) . ?
C46 C50 1.501(7) . ?
C47 C48 1.389(6) . ?
C47 H47 0.9300 . ?
C48 C49 1.383(6) . ?
C48 C51 1.478(6) . ?
C49 H49 0.9300 . ?
C50 F19' 1.289(11) . ?
C50 F19 1.302(10) . ?
C50 F21 1.305(11) . ?
C50 F21' 1.305(11) . ?
C50 F20' 1.322(11) . ?
C50 F20 1.333(8) . ?
C51 F23 1.317(6) . ?
C51 F24 1.324(6) . ?
C51 F22 1.361(6) . ?
C56 O5 1.350(8) . ?
C56 C57 1.423(9) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 C58 1.485(9) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C59 1.433(9) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 O5 1.419(8) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
B1 O1 1.479(5) . ?
B1 Mg2 2.471(5) . ?
B1 H1D 1.18(4) . ?
B1 H1E 1.06(4) . ?
B1 H1F 1.14(4) . ?
N1 Mg2 2.198(4) . ?
N2 Mg2 2.219(4) . ?
N3 Mg2 2.208(4) . ?
O1 Mg1 2.081(3) . ?
O2 Mg1 1.966(3) . ?
O2 Mg1 1.975(3) 2 ?
O3 Mg1 2.087(3) . ?
Mg1 Mg1 3.001(2) 2 ?
Mg1 Mg2 3.3557(18) . ?
Mg1 H12 1.90(3) . ?
Mg2 H12 1.85(3) . ?
Mg2 H1D 1.97(4) . ?
Mg2 H1F 2.06(4) . ?
O4 C55 1.470(10) . ?
O4 C52 1.483(10) . ?
C52 C53 1.537(11) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C54 1.447(11) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 C55 1.528(12) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
O4' C55' 1.456(17) . ?
O4' C52' 1.458(18) . ?
C52' C53' 1.503(17) . ?
C52' H52C 0.9700 . ?
C52' H52D 0.9700 . ?
C53' C54' 1.639(16) . ?
C53' H53C 0.9700 . ?
C53' H53D 0.9700 . ?
C54' C55' 1.431(17) . ?
C54' H54C 0.9700 . ?
C54' H54D 0.9700 . ?
C55' H55C 0.9700 . ?
C55' H55D 0.9700 . ?
O7 C60 1.428(14) . ?
O7 C63 1.439(17) . ?
C60 C61 1.548(16) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 C62 1.534(16) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 C63 1.530(16) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
O6 C68 1.428(17) . ?
O6 C65 1.431(18) . ?
C65 C66 1.523(16) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 C67 1.543(16) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 C68 1.527(17) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
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
C3 H3A F8 0.97 2.58 3.154(5) 117.8 1_655 yes
C3 H3A F14 0.97 2.63 3.516(5) 152.0 . yes
C3 H3B F1'^b 0.97 2.40 3.196(12) 139.0 2_666 yes
C4 H4A O4^c 0.97 2.58 3.540(6) 170.6 2_666 yes
C9 H9B O5 0.96 2.54 3.387(8) 146.5 1_545 yes
C10 H10A O7^e 0.97 2.56 3.416(11) 147.2 1_544 yes
C10 H10B O1 0.97 2.56 3.192(5) 122.9 . yes
C11 H11A F4'^b 0.97 2.56 3.304(15) 133.8 2 yes
C11 H11B F10'^b 0.97 2.50 3.302(16) 139.7 1_544 yes
C12 H12B F20'^b 0.97 2.44 3.265(12) 142.5 1_444 yes
C57 H57A F20'^b 0.97 2.44 3.240(17) 139.1 2_666 yes
C57 H57B F12'^b 0.97 2.28 3.135(17) 147.2 2_566 yes
C60^e H60A^e F23 0.97 2.35 3.014(16) 125.1 . 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 -54.9(4) . . . . ?
N2 C5 C6 N3 -57.6(5) . . . . ?
O3 C10 C11 C12 -15.2(6) . . . . ?
C10 C11 C12 C13 0.5(8) . . . . ?
C11 C12 C13 O3 14.5(8) . . . . ?
O2 C14 C17 O1 45.4(4) 2 . . . ?
C15 C14 C17 O1 165.5(3) . . . . ?
C16 C14 C17 O1 -72.9(4) . . . . ?
O2 C14 C17 C18 164.3(3) 2 . . . ?
C15 C14 C17 C18 -75.6(4) . . . . ?
C16 C14 C17 C18 46.0(4) . . . . ?
O2 C14 C17 C19 -72.5(4) 2 . . . ?
C15 C14 C17 C19 47.6(4) . . . . ?
C16 C14 C17 C19 169.2(3) . . . . ?
C25 C20 C21 C22 -1.1(6) . . . . ?
B2 C20 C21 C22 -172.9(4) . . . . ?
C20 C21 C22 C23 0.6(7) . . . . ?
C20 C21 C22 C26 -179.1(5) . . . . ?
C21 C22 C23 C24 0.0(7) . . . . ?
C26 C22 C23 C24 179.8(5) . . . . ?
C22 C23 C24 C25 -0.1(8) . . . . ?
C22 C23 C24 C27 179.8(5) . . . . ?
C23 C24 C25 C20 -0.4(7) . . . . ?
C27 C24 C25 C20 179.6(5) . . . . ?
C21 C20 C25 C24 1.0(6) . . . . ?
B2 C20 C25 C24 172.9(4) . . . . ?
C23 C22 C26 F1' -120.6(12) . . . . ?
C21 C22 C26 F1' 59.1(13) . . . . ?
C23 C22 C26 F3 65.1(11) . . . . ?
C21 C22 C26 F3 -115.2(10) . . . . ?
C23 C22 C26 F2' 23.6(14) . . . . ?
C21 C22 C26 F2' -156.7(13) . . . . ?
C23 C22 C26 F1 -162.6(10) . . . . ?
C21 C22 C26 F1 17.1(12) . . . . ?
C23 C22 C26 F2 -48.5(8) . . . . ?
C21 C22 C26 F2 131.3(6) . . . . ?
C23 C22 C26 F3' 129.6(8) . . . . ?
C21 C22 C26 F3' -50.6(9) . . . . ?
C23 C24 C27 F6' 140.3(15) . . . . ?
C25 C24 C27 F6' -39.7(17) . . . . ?
C23 C24 C27 F4' -19.0(16) . . . . ?
C25 C24 C27 F4' 161.0(14) . . . . ?
C23 C24 C27 F5 -62.2(11) . . . . ?
C25 C24 C27 F5 117.8(10) . . . . ?
C23 C24 C27 F6 170.1(8) . . . . ?
C25 C24 C27 F6 -10.0(11) . . . . ?
C23 C24 C27 F4 55.2(8) . . . . ?
C25 C24 C27 F4 -124.8(7) . . . . ?
C23 C24 C27 F5' -117.6(9) . . . . ?
C25 C24 C27 F5' 62.3(10) . . . . ?
C33 C28 C29 C30 -0.2(6) . . . . ?
B2 C28 C29 C30 171.5(4) . . . . ?
C28 C29 C30 C31 0.7(6) . . . . ?
C28 C29 C30 C35 -178.7(4) . . . . ?
C29 C30 C31 C32 -0.6(6) . . . . ?
C35 C30 C31 C32 178.8(4) . . . . ?
C30 C31 C32 C33 0.0(6) . . . . ?
C30 C31 C32 C34 177.9(4) . . . . ?
C31 C32 C33 C28 0.5(6) . . . . ?
C34 C32 C33 C28 -177.3(4) . . . . ?
C29 C28 C33 C32 -0.4(5) . . . . ?
B2 C28 C33 C32 -172.2(3) . . . . ?
C33 C32 C34 F8 -142.9(4) . . . . ?
C31 C32 C34 F8 39.2(5) . . . . ?
C33 C32 C34 F9 98.3(4) . . . . ?
C31 C32 C34 F9 -79.6(5) . . . . ?
C33 C32 C34 F7 -22.9(5) . . . . ?
C31 C32 C34 F7 159.2(3) . . . . ?
C31 C30 C35 F10' -173.9(17) . . . . ?
C29 C30 C35 F10' 5.6(17) . . . . ?
C31 C30 C35 F12 -4.4(9) . . . . ?
C29 C30 C35 F12 175.0(7) . . . . ?
C31 C30 C35 F10 117.9(6) . . . . ?
C29 C30 C35 F10 -62.6(7) . . . . ?
C31 C30 C35 F12' 60.7(15) . . . . ?
C29 C30 C35 F12' -119.9(14) . . . . ?
C31 C30 C35 F11' -55.8(15) . . . . ?
C29 C30 C35 F11' 123.7(15) . . . . ?
C31 C30 C35 F11 -125.4(6) . . . . ?
C29 C30 C35 F11 54.0(7) . . . . ?
C41 C36 C37 C38 1.2(6) . . . . ?
B2 C36 C37 C38 174.0(4) . . . . ?
C36 C37 C38 C39 0.1(6) . . . . ?
C36 C37 C38 C42 180.0(4) . . . . ?
C37 C38 C39 C40 -0.9(6) . . . . ?
C42 C38 C39 C40 179.2(4) . . . . ?
C38 C39 C40 C41 0.4(6) . . . . ?
C38 C39 C40 C43 -178.7(4) . . . . ?
C39 C40 C41 C36 1.0(6) . . . . ?
C43 C40 C41 C36 -179.9(4) . . . . ?
C37 C36 C41 C40 -1.8(6) . . . . ?
B2 C36 C41 C40 -174.3(4) . . . . ?
C39 C38 C42 F13 -171.2(5) . . . . ?
C37 C38 C42 F13 8.9(7) . . . . ?
C39 C38 C42 F15 -48.7(6) . . . . ?
C37 C38 C42 F15 131.4(5) . . . . ?
C39 C38 C42 F14 67.1(6) . . . . ?
C37 C38 C42 F14 -112.7(5) . . . . ?
C39 C40 C43 F18 104.4(10) . . . . ?
C41 C40 C43 F18 -74.7(10) . . . . ?
C39 C40 C43 F17' -61.8(12) . . . . ?
C41 C40 C43 F17' 119.1(12) . . . . ?
C39 C40 C43 F16' 160.5(11) . . . . ?
C41 C40 C43 F16' -18.6(12) . . . . ?
C39 C40 C43 F17 -24.3(9) . . . . ?
C41 C40 C43 F17 156.6(8) . . . . ?
C39 C40 C43 F16 -136.2(6) . . . . ?
C41 C40 C43 F16 44.7(7) . . . . ?
C39 C40 C43 F18' 49.3(9) . . . . ?
C41 C40 C43 F18' -129.8(8) . . . . ?
C49 C44 C45 C46 -0.7(6) . . . . ?
B2 C44 C45 C46 -172.1(4) . . . . ?
C44 C45 C46 C47 0.6(7) . . . . ?
C44 C45 C46 C50 177.8(5) . . . . ?
C45 C46 C47 C48 0.0(7) . . . . ?
C50 C46 C47 C48 -177.2(5) . . . . ?
C46 C47 C48 C49 -0.4(7) . . . . ?
C46 C47 C48 C51 178.3(4) . . . . ?
C47 C48 C49 C44 0.3(7) . . . . ?
C51 C48 C49 C44 -178.4(4) . . . . ?
C45 C44 C49 C48 0.3(6) . . . . ?
B2 C44 C49 C48 171.9(4) . . . . ?
C47 C46 C50 F19' 175.7(11) . . . . ?
C45 C46 C50 F19' -1.5(13) . . . . ?
C47 C46 C50 F19 121.8(13) . . . . ?
C45 C46 C50 F19 -55.5(13) . . . . ?
C47 C46 C50 F21 -112.6(12) . . . . ?
C45 C46 C50 F21 70.2(13) . . . . ?
C47 C46 C50 F21' -71.2(12) . . . . ?
C45 C46 C50 F21' 111.6(11) . . . . ?
C47 C46 C50 F20' 50.1(16) . . . . ?
C45 C46 C50 F20' -127.2(15) . . . . ?
C47 C46 C50 F20 -1.9(12) . . . . ?
C45 C46 C50 F20 -179.1(10) . . . . ?
C49 C48 C51 F23 -127.0(5) . . . . ?
C47 C48 C51 F23 54.2(7) . . . . ?
C49 C48 C51 F24 -2.9(7) . . . . ?
C47 C48 C51 F24 178.4(4) . . . . ?
C49 C48 C51 F22 116.1(5) . . . . ?
C47 C48 C51 F22 -62.6(6) . . . . ?
O5 C56 C57 C58 -14.0(12) . . . . ?
C56 C57 C58 C59 -9.0(11) . . . . ?
C57 C58 C59 O5 27.3(9) . . . . ?
C41 C36 B2 C28 -28.1(5) . . . . ?
C37 C36 B2 C28 159.7(3) . . . . ?
C41 C36 B2 C20 -144.6(4) . . . . ?
C37 C36 B2 C20 43.2(5) . . . . ?
C41 C36 B2 C44 93.1(4) . . . . ?
C37 C36 B2 C44 -79.0(4) . . . . ?
C29 C28 B2 C36 149.6(4) . . . . ?
C33 C28 B2 C36 -39.3(5) . . . . ?
C29 C28 B2 C20 -89.3(4) . . . . ?
C33 C28 B2 C20 81.9(4) . . . . ?
C29 C28 B2 C44 33.6(5) . . . . ?
C33 C28 B2 C44 -155.3(3) . . . . ?
C21 C20 B2 C36 -154.3(4) . . . . ?
C25 C20 B2 C36 34.5(5) . . . . ?
C21 C20 B2 C28 83.0(4) . . . . ?
C25 C20 B2 C28 -88.3(4) . . . . ?
C21 C20 B2 C44 -38.6(5) . . . . ?
C25 C20 B2 C44 150.2(4) . . . . ?
C45 C44 B2 C36 90.6(4) . . . . ?
C49 C44 B2 C36 -80.4(4) . . . . ?
C45 C44 B2 C28 -146.8(4) . . . . ?
C49 C44 B2 C28 42.2(5) . . . . ?
C45 C44 B2 C20 -30.1(5) . . . . ?
C49 C44 B2 C20 158.9(4) . . . . ?
C4 C3 N1 C1 163.3(4) . . . . ?
C4 C3 N1 C2 -79.4(4) . . . . ?
C4 C3 N1 Mg2 36.2(4) . . . . ?
C3 C4 N2 C9 165.8(3) . . . . ?
C3 C4 N2 C5 -73.1(4) . . . . ?
C3 C4 N2 Mg2 42.1(4) . . . . ?
C6 C5 N2 C4 155.8(3) . . . . ?
C6 C5 N2 C9 -83.6(4) . . . . ?
C6 C5 N2 Mg2 41.2(4) . . . . ?
C5 C6 N3 C7 -79.6(4) . . . . ?
C5 C6 N3 C8 162.5(4) . . . . ?
C5 C6 N3 Mg2 41.0(4) . . . . ?
C18 C17 O1 B1 60.9(4) . . . . ?
C19 C17 O1 B1 -59.2(4) . . . . ?
C14 C17 O1 B1 -178.8(3) . . . . ?
C18 C17 O1 Mg1 -149.5(3) . . . . ?
C19 C17 O1 Mg1 90.4(3) . . . . ?
C14 C17 O1 Mg1 -29.1(3) . . . . ?
Mg2 B1 O1 C17 128.9(3) . . . . ?
Mg2 B1 O1 Mg1 -19.6(3) . . . . ?
C12 C13 O3 C10 -24.2(6) . . . . ?
C12 C13 O3 Mg1 139.6(4) . . . . ?
C11 C10 O3 C13 24.4(5) . . . . ?
C11 C10 O3 Mg1 -138.7(3) . . . . ?
C57 C56 O5 C59 32.6(12) . . . . ?
C58 C59 O5 C56 -38.5(10) . . . . ?
C55 O4 C52 C53 33.6(10) . . . . ?
O4 C52 C53 C54 -27.2(12) . . . . ?
C52 C53 C54 C55 10.5(13) . . . . ?
C52 O4 C55 C54 -28.2(11) . . . . ?
C53 C54 C55 O4 10.5(12) . . . . ?
C55' O4' C52' C53' -24(3) . . . . ?
O4' C52' C53' C54' 25(2) . . . . ?
C52' C53' C54' C55' -23(3) . . . . ?
C53' C54' C55' O4' 10(3) . . . . ?
C52' O4' C55' C54' 9(3) . . . . ?
C63 O7 C60 C61 -27(2) . . . . ?
O7 C60 C61 C62 36(2) . . . . ?
C60 C61 C62 C63 -35(3) . . . . ?
C60 O7 C63 C62 6(3) . . . . ?
C61 C62 C63 O7 19(3) . . . . ?
C68 O6 C65 C66 1(7) . . . . ?
O6 C65 C66 C67 -2(4) . . . . ?
C65 C66 C67 C68 3(4) . . . . ?
C65 O6 C68 C67 1(7) . . . . ?
C66 C67 C68 O6 -3(5) . . . . ?
