#------------------------------------------------------------------------------
#$Date: 2023-05-05 05:20:12 +0300 (Fri, 05 May 2023) $
#$Revision: 283307 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/21/7712128.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_7712128
loop_
_publ_author_name
'Ankur, ?'
'Sharma, Deepti'
'Andrews, Alex P.'
'Venugopal, Ajay'
_publ_section_title
;
 Reactivity of a quasi-four-coordinate butylmagnesium cation.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1533
_journal_page_last               1537
_journal_paper_doi               10.1039/d3dt00018d
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety         'C32 H12 B F24, 0.5(C18 H48 Mg2 N6)'
_chemical_formula_sum            'C41 H36 B F24 Mg N3'
_chemical_formula_weight         1061.85
_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                94.01(5)
_cell_angle_beta                 99.53(5)
_cell_angle_gamma                96.29(5)
_cell_formula_units_Z            2
_cell_length_a                   12.79(3)
_cell_length_b                   13.69(3)
_cell_length_c                   14.16(3)
_cell_measurement_reflns_used    2691
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      17.01
_cell_measurement_theta_min      2.35
_cell_volume                     2421(9)
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_molecular_graphics    'ORTEP3- 2014.1(Farrugia, 1997) '
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      140(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker KAPPA APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1354
_diffrn_reflns_av_unetI/netI     0.1334
_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       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            43978
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.990
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.162
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_meas      1.457
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_min          0.038
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     830
_refine_ls_number_reflns         8511
_refine_ls_number_restraints     293
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.2178
_refine_ls_R_factor_gt           0.0840
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1374P)²+2.2299P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2141
_refine_ls_wR_factor_ref         0.3082
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3297
_reflns_number_total             5511
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00018d2.cif
_cod_data_source_block           5a
_cod_depositor_comments
'Adding full bibliography for 7712126--7712130.cif.'
_cod_original_cell_volume        2419(8)
_cod_database_code               7712128
_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   0.988
_shelx_estimated_absorpt_t_max   0.994
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 0.0852(17) 0.2362(15) 0.6335(13) 0.145(6) Uani 0.684(13) 1 d D U P A 1
H1A H 0.059826 0.169110 0.601688 0.174 Uiso 1 1 calc DR U . A 1
H1B H 0.147346 0.229871 0.683609 0.174 Uiso 1 1 calc R U . A 1
C2 C 0.0084(16) 0.2629(14) 0.6791(14) 0.131(5) Uani 0.684(13) 1 d D U P A 1
H2A H 0.041140 0.282461 0.747144 0.157 Uiso 1 1 calc R U . A 1
H2B H -0.043546 0.203522 0.678504 0.157 Uiso 1 1 calc R U . A 1
C3 C -0.1675(13) 0.3029(17) 0.6274(14) 0.132(7) Uani 0.684(13) 1 d . U P A 1
H3A H -0.182710 0.256298 0.569655 0.198 Uiso 1 1 calc R U . A 1
H3B H -0.213442 0.355531 0.618957 0.198 Uiso 1 1 calc R U . A 1
H3C H -0.181473 0.268077 0.683111 0.198 Uiso 1 1 calc R U . A 1
C4 C -0.034(2) 0.4298(15) 0.7239(14) 0.145(8) Uani 0.684(13) 1 d . U P A 1
H4A H -0.062074 0.407208 0.779901 0.218 Uiso 1 1 calc R U . A 1
H4B H -0.068642 0.486217 0.701627 0.218 Uiso 1 1 calc R U . A 1
H4C H 0.043527 0.449602 0.741949 0.218 Uiso 1 1 calc R U . A 1
C6 C 0.1023(16) 0.2112(16) 0.4657(13) 0.159(6) Uani 0.684(13) 1 d D U P A 1
H6A H 0.149375 0.230203 0.419352 0.191 Uiso 1 1 calc R U . A 1
H6B H 0.123068 0.148729 0.489900 0.191 Uiso 1 1 calc DR U . A 1
C7 C -0.0002(17) 0.1926(14) 0.4165(15) 0.154(6) Uani 0.684(13) 1 d D U P A 1
H7A H -0.045530 0.158138 0.457158 0.185 Uiso 1 1 calc R U . A 1
H7B H -0.001492 0.148044 0.358006 0.185 Uiso 1 1 calc R U . A 1
C8 C -0.025(2) 0.3369(16) 0.3039(11) 0.173(9) Uani 0.684(13) 1 d . U P A 1
H8A H 0.050543 0.336206 0.300579 0.260 Uiso 1 1 calc R U . A 1
H8B H -0.041154 0.405345 0.309391 0.260 Uiso 1 1 calc R U . A 1
H8C H -0.068920 0.301669 0.245494 0.260 Uiso 1 1 calc R U . A 1
C8A C -0.1630(12) 0.2599(13) 0.3501(13) 0.143(7) Uani 0.684(13) 1 d . U P A 1
H8'1 H -0.192291 0.310791 0.311872 0.215 Uiso 1 1 calc R U . A 1
H8'2 H -0.200570 0.251844 0.404601 0.215 Uiso 1 1 calc R U . A 1
H8'3 H -0.172517 0.197264 0.309925 0.215 Uiso 1 1 calc R U . A 1
N1 N -0.0550(14) 0.3459(12) 0.6433(17) 0.088(4) Uani 0.684(13) 1 d . U P A 1
N3 N -0.0492(17) 0.2897(15) 0.3859(17) 0.089(5) Uani 0.684(13) 1 d . U P A 1
C1' C 0.147(3) 0.307(3) 0.6633(12) 0.140(6) Uani 0.316(13) 1 d D U P A 2
C2' C 0.057(3) 0.317(4) 0.700(3) 0.143(8) Uani 0.316(13) 1 d D U P A 2
C3' C -0.132(4) 0.250(4) 0.602(4) 0.169(14) Uani 0.316(13) 1 d D U P A 2
C4' C -0.100(5) 0.399(5) 0.690(4) 0.160(14) Uani 0.316(13) 1 d D U P A 2
C6' C 0.143(4) 0.231(4) 0.480(3) 0.161(8) Uani 0.316(13) 1 d D U P A 2
C7' C 0.076(4) 0.247(4) 0.399(4) 0.161(8) Uani 0.316(13) 1 d D U P A 2
C8' C -0.119(4) 0.206(3) 0.421(4) 0.163(12) Uani 0.316(13) 1 d D U P A 2
C8'' C 0.025(4) 0.276(4) 0.317(3) 0.157(9) Uani 0.316(13) 1 d D U P A 2
N1' N -0.047(3) 0.326(4) 0.644(4) 0.102(9) Uani 0.316(13) 1 d D U P A 2
N3' N -0.032(3) 0.268(4) 0.396(4) 0.089(9) Uani 0.316(13) 1 d D U P A 2
C5 C 0.2368(10) 0.3495(11) 0.5741(10) 0.167(5) Uani 1 1 d . U . . .
H5A H 0.247692 0.384640 0.517848 0.250 Uiso 1 1 calc R U . A 2
H5B H 0.288480 0.301756 0.584324 0.250 Uiso 1 1 calc R U . A 2
H5C H 0.246972 0.396911 0.630977 0.250 Uiso 1 1 calc R U . A 2
C9 C 0.5040(5) 0.2052(4) 0.6937(4) 0.0398(14) Uani 1 1 d . . . . .
C10 C 0.4445(5) 0.1126(4) 0.6619(4) 0.0442(15) Uani 1 1 d . . . . .
H10 H 0.431222 0.068218 0.708459 0.053 Uiso 1 1 calc R U . . .
C11 C 0.4035(5) 0.0828(4) 0.5638(5) 0.0483(16) Uani 1 1 d . . . . .
C12 C 0.4229(6) 0.1461(5) 0.4932(5) 0.0581(18) Uani 1 1 d . . . . .
H12 H 0.394271 0.127514 0.427311 0.070 Uiso 1 1 calc R U . . .
C13 C 0.4851(6) 0.2371(5) 0.5217(4) 0.0531(17) Uani 1 1 d . . . . .
C14 C 0.5223(5) 0.2663(5) 0.6191(4) 0.0475(16) Uani 1 1 d . . . . .
H14 H 0.561638 0.329878 0.636411 0.057 Uiso 1 1 calc R U . . .
C15 C 0.3334(6) -0.0130(5) 0.5376(6) 0.066(2) Uani 1 1 d . . . . .
C16 C 0.5078(8) 0.3070(7) 0.4486(6) 0.080(2) Uani 1 1 d . . . . .
C17 C 0.6774(4) 0.2104(4) 0.8350(4) 0.0365(14) Uani 1 1 d . . . . .
C18 C 0.7065(5) 0.1242(4) 0.7914(4) 0.0396(14) Uani 1 1 d . . . . .
H18 H 0.656915 0.087154 0.740628 0.048 Uiso 1 1 calc R U . . .
C19 C 0.8060(5) 0.0910(4) 0.8200(4) 0.0428(15) Uani 1 1 d . . . . .
C20 C 0.8816(5) 0.1448(5) 0.8948(5) 0.0524(17) Uani 1 1 d . . . . .
H20 H 0.948381 0.122063 0.915771 0.063 Uiso 1 1 calc R U . . .
C21 C 0.8565(5) 0.2305(5) 0.9365(4) 0.0501(16) Uani 1 1 d . . . . .
C22 C 0.7566(5) 0.2616(5) 0.9079(4) 0.0467(16) Uani 1 1 d . . . . .
H22 H 0.741222 0.320605 0.939388 0.056 Uiso 1 1 calc R U . . .
C23 C 0.8347(6) 0.0003(5) 0.7720(5) 0.0603(19) Uani 1 1 d . . . . .
C24 C 0.9414(8) 0.2945(9) 1.0120(7) 0.089(3) Uani 1 1 d D . . . .
C25 C 0.5516(5) 0.3616(4) 0.8244(4) 0.0429(15) Uani 1 1 d . . . . .
C26 C 0.6359(5) 0.4332(5) 0.8133(4) 0.0506(17) Uani 1 1 d . . . . .
H26 H 0.700439 0.411894 0.799383 0.061 Uiso 1 1 calc R U . . .
C27 C 0.6277(6) 0.5347(5) 0.8222(5) 0.0595(19) Uani 1 1 d . . . . .
C28 C 0.5359(6) 0.5684(5) 0.8419(5) 0.069(2) Uani 1 1 d . . . . .
H28 H 0.530807 0.637213 0.848973 0.082 Uiso 1 1 calc R U . . .
C29 C 0.4507(6) 0.5001(5) 0.8513(5) 0.0548(18) Uani 1 1 d . . . . .
C30 C 0.4577(5) 0.3986(5) 0.8446(4) 0.0474(16) Uani 1 1 d . . . . .
H30 H 0.398697 0.353958 0.853698 0.057 Uiso 1 1 calc R U . . .
C31 C 0.7231(8) 0.6041(7) 0.8065(9) 0.099(3) Uani 1 1 d D . . . .
C32 C 0.3456(7) 0.5333(6) 0.8687(7) 0.077(2) Uani 1 1 d D U . . .
C33 C 0.4838(5) 0.1872(4) 0.8833(4) 0.0399(15) Uani 1 1 d . . . . .
C34 C 0.5302(5) 0.1713(4) 0.9782(4) 0.0415(15) Uani 1 1 d . . . . .
H34 H 0.605100 0.188250 0.997766 0.050 Uiso 1 1 calc R U . . .
C35 C 0.4710(5) 0.1319(4) 1.0447(4) 0.0465(16) Uani 1 1 d . . . . .
C36 C 0.3607(5) 0.1068(5) 1.0188(5) 0.0556(18) Uani 1 1 d . . . . .
H36 H 0.319606 0.080928 1.063515 0.067 Uiso 1 1 calc R U . . .
C37 C 0.3125(5) 0.1206(5) 0.9265(5) 0.0574(18) Uani 1 1 d . . . . .
C38 C 0.3715(5) 0.1612(4) 0.8608(5) 0.0474(16) Uani 1 1 d . . . . .
H38 H 0.335135 0.171747 0.798895 0.057 Uiso 1 1 calc R U . . .
C39 C 0.1937(7) 0.0926(9) 0.8946(8) 0.094(3) Uani 1 1 d D U . . .
C40 C 0.5270(6) 0.1222(5) 1.1455(5) 0.0565(18) Uani 1 1 d D . . . .
B1 B 0.5547(5) 0.2412(5) 0.8082(5) 0.0351(16) Uani 1 1 d . . . . .
F1 F 0.8822(4) 0.0199(4) 0.6958(4) 0.1128(19) Uani 1 1 d . . . . .
F2 F 0.7508(4) -0.0661(3) 0.7351(4) 0.0988(16) Uani 1 1 d . . . . .
F3 F 0.9020(4) -0.0466(4) 0.8275(4) 0.1132(19) Uani 1 1 d . . . . .
F4 F 1.0050(4) 0.2416(4) 1.0655(4) 0.128(2) Uani 1 1 d . U . . .
F6 F 0.9039(6) 0.3539(7) 1.0679(7) 0.178(4) Uani 1 1 d . U . . .
F7 F 0.3593(4) -0.0815(3) 0.5976(3) 0.0933(15) Uani 1 1 d . . . . .
F8 F 0.3363(4) -0.0534(3) 0.4482(3) 0.0924(15) Uani 1 1 d . . . . .
F9 F 0.2291(4) -0.0042(3) 0.5378(4) 0.1049(17) Uani 1 1 d . . . . .
F14 F 0.8156(5) 0.5810(4) 0.8480(6) 0.142(2) Uani 1 1 d . . . . .
F15 F 0.7130(5) 0.6965(4) 0.8213(7) 0.161(3) Uani 1 1 d . U . . .
N2 N 0.1279(8) 0.2973(8) 0.5578(7) 0.128(3) Uani 1 1 d D U . . .
Mg1 Mg 0.00446(19) 0.39539(17) 0.51593(17) 0.0642(7) Uani 1 1 d . U . . .
F10 F 0.4620(7) 0.2784(5) 0.3617(4) 0.165(3) Uani 1 1 d . U . . .
F11 F 0.6066(6) 0.3178(7) 0.4395(6) 0.213(4) Uani 1 1 d . U . . .
F12 F 0.4824(8) 0.3924(4) 0.4632(4) 0.196(4) Uani 1 1 d . . . . .
F5 F 1.0069(7) 0.3546(6) 0.9733(5) 0.143(4) Uani 0.789(8) 1 d . . P B 1
F13 F 0.7387(5) 0.5962(5) 0.7114(6) 0.122(3) Uani 0.789(8) 1 d . . P B 1
F16 F 0.2977(9) 0.4804(8) 0.9265(9) 0.138(4) Uani 0.789(8) 1 d . U P B 1
F17 F 0.3617(8) 0.6169(6) 0.9259(8) 0.123(3) Uani 0.789(8) 1 d . U P B 1
F18 F 0.2753(8) 0.5356(13) 0.7876(7) 0.154(5) Uani 0.789(8) 1 d . . P B 1
F19 F 0.4701(9) 0.0739(9) 1.2008(7) 0.109(4) Uani 0.789(8) 1 d . . P B 1
F20 F 0.6134(7) 0.0739(7) 1.1484(6) 0.087(3) Uani 0.789(8) 1 d . . P B 1
F21 F 0.5687(8) 0.2087(5) 1.1965(5) 0.084(2) Uani 0.789(8) 1 d . . P B 1
F22 F 0.1418(5) 0.0614(10) 0.9613(6) 0.121(3) Uani 0.789(8) 1 d . . P B 1
F23 F 0.1413(8) 0.1616(12) 0.8561(12) 0.180(7) Uani 0.789(8) 1 d D . P B 1
F24 F 0.1716(11) 0.0176(14) 0.8203(13) 0.218(9) Uani 0.789(8) 1 d D . P B 1
F5' F 0.893(3) 0.267(3) 1.0865(19) 0.180(11) Uani 0.211(8) 1 d D U P B 2
F13' F 0.754(3) 0.645(3) 0.9021(16) 0.159(11) Uani 0.211(8) 1 d D U P B 2
F16' F 0.2616(16) 0.4653(15) 0.847(4) 0.105(14) Uani 0.211(8) 1 d D U P B 2
F17' F 0.338(2) 0.6293(12) 0.872(3) 0.072(8) Uani 0.211(8) 1 d D U P B 2
F18' F 0.324(2) 0.598(2) 0.804(2) 0.088(8) Uani 0.211(8) 1 d D U P B 2
F19' F 0.6321(13) 0.128(2) 1.157(2) 0.077(10) Uani 0.211(8) 1 d D U P B 2
F20' F 0.497(3) 0.191(2) 1.2028(18) 0.081(9) Uani 0.211(8) 1 d D . P B 2
F21' F 0.483(3) 0.0374(16) 1.169(2) 0.076(11) Uani 0.211(8) 1 d D U P B 2
F22' F 0.151(3) 0.175(2) 0.913(3) 0.122(15) Uani 0.211(8) 1 d D U P B 2
F23' F 0.165(3) 0.067(2) 0.8018(13) 0.076(7) Uani 0.211(8) 1 d D U P B 2
F24' F 0.164(3) 0.004(2) 0.921(3) 0.100(9) Uani 0.211(8) 1 d D U P B 2
H1 H 0.102(6) 0.513(6) 0.521(6) 0.120 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'
F F 0.0171 0.0103 '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'
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
C2 C1 N2 122.5(12) . . ?
C1 C2 N1 119.4(14) . . ?
C7 C6 N2 117.8(13) . . ?
C6 C7 N3 113.1(19) . . ?
C3 N1 C4 110.3(15) . . ?
C3 N1 C2 105.0(15) . . ?
C4 N1 C2 107.3(19) . . ?
C3 N1 Mg1 115.7(14) . . ?
C4 N1 Mg1 110.3(13) . . ?
C2 N1 Mg1 107.7(11) . . ?
C8 N3 C8A 97(2) . . ?
C8 N3 C7 121.9(18) . . ?
C8A N3 C7 106.4(16) . . ?
C8 N3 Mg1 108.7(14) . . ?
C8A N3 Mg1 120.6(13) . . ?
C7 N3 Mg1 103.2(14) . . ?
C2' C1' N2 113(3) . . ?
C2' C1' C5 147(3) . . ?
N2 C1' C5 49.1(11) . . ?
C1' C2' N1' 125(4) . . ?
C7' C6' N2 109(4) . . ?
C8'' C7' C6' 169(6) . . ?
C8'' C7' N3' 62.3(16) . . ?
C6' C7' N3' 125(5) . . ?
C8'' C7' Mg1 93(3) . . ?
C6' C7' Mg1 86(3) . . ?
N3' C7' Mg1 54(3) . . ?
C7' C8'' N3' 62.0(16) . . ?
C4' N1' C3' 104(4) . . ?
C4' N1' C2' 112(5) . . ?
C3' N1' C2' 129(5) . . ?
C4' N1' Mg1 106(4) . . ?
C3' N1' Mg1 104(4) . . ?
C2' N1' Mg1 100(4) . . ?
C7' N3' C8'' 56(3) . . ?
C7' N3' C8' 127(5) . . ?
C8'' N3' C8' 139(6) . . ?
C7' N3' Mg1 97(4) . . ?
C8'' N3' Mg1 117(4) . . ?
C8' N3' Mg1 104(3) . . ?
N2 C5 C1' 49.1(11) . . ?
C10 C9 C14 114.9(5) . . ?
C10 C9 B1 123.8(5) . . ?
C14 C9 B1 121.2(5) . . ?
C9 C10 C11 122.9(6) . . ?
C12 C11 C10 119.9(6) . . ?
C12 C11 C15 120.8(6) . . ?
C10 C11 C15 119.2(6) . . ?
C13 C12 C11 118.8(6) . . ?
C14 C13 C12 120.4(6) . . ?
C14 C13 C16 119.0(7) . . ?
C12 C13 C16 120.5(7) . . ?
C13 C14 C9 123.0(6) . . ?
F7 C15 F8 106.2(6) . . ?
F7 C15 F9 106.4(7) . . ?
F8 C15 F9 104.9(6) . . ?
F7 C15 C11 112.8(6) . . ?
F8 C15 C11 113.2(6) . . ?
F9 C15 C11 112.7(6) . . ?
F12 C16 F11 106.6(9) . . ?
F12 C16 F10 104.3(8) . . ?
F11 C16 F10 101.2(8) . . ?
F12 C16 C13 115.5(7) . . ?
F11 C16 C13 112.8(8) . . ?
F10 C16 C13 115.0(8) . . ?
C22 C17 C18 114.8(5) . . ?
C22 C17 B1 123.6(5) . . ?
C18 C17 B1 121.3(5) . . ?
C19 C18 C17 122.4(6) . . ?
C18 C19 C20 120.1(5) . . ?
C18 C19 C23 121.2(6) . . ?
C20 C19 C23 118.8(6) . . ?
C21 C20 C19 118.6(6) . . ?
C20 C21 C22 120.4(6) . . ?
C20 C21 C24 119.2(6) . . ?
C22 C21 C24 120.3(6) . . ?
C21 C22 C17 123.6(6) . . ?
F3 C23 F2 106.6(6) . . ?
F3 C23 F1 105.2(6) . . ?
F2 C23 F1 104.0(6) . . ?
F3 C23 C19 114.4(6) . . ?
F2 C23 C19 113.9(6) . . ?
F1 C23 C19 111.9(6) . . ?
F6 C24 F5 102.5(11) . . ?
F6 C24 F4 108.5(9) . . ?
F5 C24 F4 104.5(9) . . ?
F6 C24 F5' 55.7(17) . . ?
F4 C24 F5' 72(2) . . ?
F6 C24 C21 114.6(8) . . ?
F5 C24 C21 112.9(8) . . ?
F4 C24 C21 112.9(9) . . ?
F5' C24 C21 93.1(17) . . ?
C26 C25 C30 115.8(6) . . ?
C26 C25 B1 124.0(5) . . ?
C30 C25 B1 120.1(5) . . ?
C27 C26 C25 122.2(6) . . ?
C28 C27 C26 120.7(7) . . ?
C28 C27 C31 122.1(7) . . ?
C26 C27 C31 117.2(7) . . ?
C27 C28 C29 118.6(6) . . ?
C28 C29 C30 121.7(6) . . ?
C28 C29 C32 120.7(7) . . ?
C30 C29 C32 117.6(7) . . ?
C29 C30 C25 121.0(6) . . ?
F15 C31 F14 113.5(8) . . ?
F15 C31 F13 102.4(9) . . ?
F14 C31 F13 98.9(10) . . ?
F15 C31 F13' 64.2(19) . . ?
F14 C31 F13' 67.0(19) . . ?
F15 C31 C27 114.1(10) . . ?
F14 C31 C27 114.1(8) . . ?
F13 C31 C27 112.2(8) . . ?
F13' C31 C27 96.9(17) . . ?
F16' C32 F17' 122.8(18) . . ?
F16 C32 F17 95.5(10) . . ?
F16' C32 F18' 103(2) . . ?
F17' C32 F18' 44.2(16) . . ?
F16 C32 F18 107.7(10) . . ?
F17 C32 F18 113.7(10) . . ?
F16 C32 C29 114.2(8) . . ?
F16' C32 C29 115.5(12) . . ?
F17' C32 C29 117.6(15) . . ?
F17 C32 C29 111.1(8) . . ?
F18' C32 C29 104.8(15) . . ?
F18 C32 C29 113.4(8) . . ?
C38 C33 C34 114.5(5) . . ?
C38 C33 B1 123.1(5) . . ?
C34 C33 B1 122.2(5) . . ?
C35 C34 C33 123.3(6) . . ?
C36 C35 C34 120.0(6) . . ?
C36 C35 C40 120.6(6) . . ?
C34 C35 C40 119.3(6) . . ?
C37 C36 C35 118.5(6) . . ?
C36 C37 C38 121.4(6) . . ?
C36 C37 C39 120.3(7) . . ?
C38 C37 C39 118.3(7) . . ?
C37 C38 C33 122.3(6) . . ?
F22 C39 F23 105.9(10) . . ?
F23' C39 F24' 95(2) . . ?
F23' C39 F22' 107(2) . . ?
F24' C39 F22' 126(3) . . ?
F22 C39 F24 105.6(12) . . ?
F23 C39 F24 101.5(11) . . ?
F22 C39 C37 115.3(9) . . ?
F23 C39 C37 115.7(10) . . ?
F23' C39 C37 113.9(17) . . ?
F24' C39 C37 110.1(16) . . ?
F22' C39 C37 105(2) . . ?
F24 C39 C37 111.5(10) . . ?
F19' C40 F21' 112(2) . . ?
F19' C40 F20' 111(2) . . ?
F21' C40 F20' 105(2) . . ?
F19 C40 F20 103.3(8) . . ?
F19 C40 F21 105.9(8) . . ?
F20 C40 F21 101.9(8) . . ?
F19 C40 C35 116.2(8) . . ?
F19' C40 C35 115.4(15) . . ?
F21' C40 C35 105.2(17) . . ?
F20' C40 C35 107.0(14) . . ?
F20 C40 C35 113.4(6) . . ?
F21 C40 C35 114.6(6) . . ?
C25 B1 C17 112.5(5) . . ?
C25 B1 C9 107.6(5) . . ?
C17 B1 C9 110.0(4) . . ?
C25 B1 C33 107.9(5) . . ?
C17 B1 C33 106.7(5) . . ?
C9 B1 C33 112.3(5) . . ?
C24 F4 F5' 55.2(11) . . ?
F5' F6 C24 65.5(11) . . ?
C31 F14 F13' 59.5(11) . . ?
C31 F15 F13' 61.7(11) . . ?
C6' N2 C1' 140(3) . . ?
C6' N2 C5 95(2) . . ?
C1' N2 C5 82(2) . . ?
C5 N2 C1 122.3(12) . . ?
C5 N2 C6 114.1(11) . . ?
C1 N2 C6 98.6(12) . . ?
C6' N2 Mg1 113(2) . . ?
C1' N2 Mg1 104.8(16) . . ?
C5 N2 Mg1 112.7(8) . . ?
C1 N2 Mg1 104.7(7) . . ?
C6 N2 Mg1 101.7(8) . . ?
N1 Mg1 N2 83.1(5) . . ?
N1 Mg1 N3 113.2(7) . . ?
N2 Mg1 N3 85.9(6) . . ?
N2 Mg1 N1' 76.5(11) . . ?
N2 Mg1 N3' 76.0(13) . . ?
N1' Mg1 N3' 103.9(17) . . ?
N2 Mg1 C7' 51.4(10) . . ?
N1' Mg1 C7' 108.5(17) . . ?
N3' Mg1 C7' 29.9(8) . . ?
N1 Mg1 Mg1 116.2(4) . 2_566 ?
N2 Mg1 Mg1 137.9(3) . 2_566 ?
N3 Mg1 Mg1 115.3(5) . 2_566 ?
N1' Mg1 Mg1 123.4(13) . 2_566 ?
N3' Mg1 Mg1 124.4(13) . 2_566 ?
C7' Mg1 Mg1 128.1(11) . 2_566 ?
F6 F5' C24 58.8(12) . . ?
F6 F5' F4 96.9(16) . . ?
C24 F5' F4 53.1(12) . . ?
C31 F13' F15 54.1(11) . . ?
C31 F13' F14 53.6(11) . . ?
F15 F13' F14 95.6(14) . . ?
F18' F17' C32 68.3(13) . . ?
F17' F18' C32 67.5(13) . . ?
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 C2 1.331(15) . ?
C1 N2 1.538(17) . ?
C2 N1 1.533(19) . ?
C3 N1 1.47(2) . ?
C4 N1 1.53(2) . ?
C6 C7 1.367(17) . ?
C6 N2 1.659(19) . ?
C7 N3 1.59(3) . ?
C8 N3 1.43(2) . ?
C8A N3 1.46(2) . ?
N1 Mg1 2.19(2) . ?
N3 Mg1 2.22(3) . ?
C1' C2' 1.36(2) . ?
C1' N2 1.467(15) . ?
C1' C5 1.92(4) . ?
C2' N1' 1.454(16) . ?
C3' N1' 1.444(16) . ?
C4' N1' 1.442(16) . ?
C6' C7' 1.36(2) . ?
C6' N2 1.427(15) . ?
C7' C8'' 1.34(6) . ?
C7' N3' 1.428(16) . ?
C7' Mg1 2.84(5) . ?
C8' N3' 1.432(16) . ?
C8'' N3' 1.432(16) . ?
N1' Mg1 2.26(7) . ?
N3' Mg1 2.30(6) . ?
C5 N2 1.468(14) . ?
C9 C10 1.408(8) . ?
C9 C14 1.426(8) . ?
C9 B1 1.663(9) . ?
C10 C11 1.416(9) . ?
C11 C12 1.403(9) . ?
C11 C15 1.490(10) . ?
C12 C13 1.397(9) . ?
C13 C14 1.397(9) . ?
C13 C16 1.499(10) . ?
C15 F7 1.341(8) . ?
C15 F8 1.353(8) . ?
C15 F9 1.353(8) . ?
C16 F12 1.259(10) . ?
C16 F11 1.285(11) . ?
C16 F10 1.287(10) . ?
C17 C22 1.406(8) . ?
C17 C18 1.408(8) . ?
C17 B1 1.660(9) . ?
C18 C19 1.405(8) . ?
C19 C20 1.412(9) . ?
C19 C23 1.483(9) . ?
C20 C21 1.369(9) . ?
C21 C22 1.397(9) . ?
C21 C24 1.538(11) . ?
C23 F3 1.318(8) . ?
C23 F2 1.334(8) . ?
C23 F1 1.352(8) . ?
C24 F6 1.279(10) . ?
C24 F5 1.320(12) . ?
C24 F4 1.327(10) . ?
C24 F5' 1.361(15) . ?
C25 C26 1.413(9) . ?
C25 C30 1.416(8) . ?
C25 B1 1.653(9) . ?
C26 C27 1.404(9) . ?
C27 C28 1.370(10) . ?
C27 C31 1.518(12) . ?
C28 C29 1.387(10) . ?
C29 C30 1.399(9) . ?
C29 C32 1.516(10) . ?
C31 F15 1.292(10) . ?
C31 F14 1.312(10) . ?
C31 F13 1.392(13) . ?
C31 F13' 1.405(15) . ?
C32 F16 1.312(11) . ?
C32 F16' 1.322(14) . ?
C32 F17' 1.327(14) . ?
C32 F17 1.331(11) . ?
C32 F18' 1.335(14) . ?
C32 F18 1.341(12) . ?
C33 C38 1.417(9) . ?
C33 C34 1.418(8) . ?
C33 B1 1.667(9) . ?
C34 C35 1.402(8) . ?
C35 C36 1.396(9) . ?
C35 C40 1.509(10) . ?
C36 C37 1.385(9) . ?
C37 C38 1.399(9) . ?
C37 C39 1.509(11) . ?
C39 F22 1.311(11) . ?
C39 F23 1.314(15) . ?
C39 F23' 1.316(15) . ?
C39 F24' 1.335(14) . ?
C39 F22' 1.336(15) . ?
C39 F24 1.388(17) . ?
C40 F19 1.317(10) . ?
C40 F19' 1.320(15) . ?
C40 F21' 1.321(15) . ?
C40 F20' 1.329(14) . ?
C40 F20 1.345(10) . ?
C40 F21 1.350(10) . ?
F4 F5' 1.57(4) . ?
F6 F5' 1.24(4) . ?
F14 F13' 1.50(4) . ?
F15 F13' 1.44(4) . ?
N2 Mg1 2.217(9) . ?
Mg1 Mg1 2.941(7) 2_566 ?
F17' F18' 1.00(3) . ?
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
C8 H8C F5'^b 0.96 2.29 3.16(4) 149.0 1_454 yes
C8 H8C F5'^b 0.96 2.29 3.16(4) 149.0 1_454 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
N2 C1 C2 N1 12(3) . . . . ?
N2 C6 C7 N3 50(3) . . . . ?
C1 C2 N1 C3 125(2) . . . . ?
C1 C2 N1 C4 -117(2) . . . . ?
C1 C2 N1 Mg1 1(3) . . . . ?
C6 C7 N3 C8 80(3) . . . . ?
C6 C7 N3 C8A -170.1(19) . . . . ?
C6 C7 N3 Mg1 -42(2) . . . . ?
N2 C1' C2' N1' -5(7) . . . . ?
C5 C1' C2' N1' 44(10) . . . . ?
N2 C6' C7' C8'' 89(25) . . . . ?
N2 C6' C7' N3' -40(8) . . . . ?
N2 C6' C7' Mg1 0(4) . . . . ?
C6' C7' C8'' N3' -134(25) . . . . ?
Mg1 C7' C8'' N3' -45(3) . . . . ?
C1' C2' N1' C4' -139(6) . . . . ?
C1' C2' N1' C3' 90(9) . . . . ?
C1' C2' N1' Mg1 -27(6) . . . . ?
C6' C7' N3' C8'' 170(7) . . . . ?
Mg1 C7' N3' C8'' 118(4) . . . . ?
C8'' C7' N3' C8' 129(7) . . . . ?
C6' C7' N3' C8' -61(9) . . . . ?
Mg1 C7' N3' C8' -113(6) . . . . ?
C8'' C7' N3' Mg1 -118(4) . . . . ?
C6' C7' N3' Mg1 52(6) . . . . ?
C7' C8'' N3' C8' -109(8) . . . . ?
C7' C8'' N3' Mg1 79(4) . . . . ?
C14 C9 C10 C11 -1.4(8) . . . . ?
B1 C9 C10 C11 -178.9(5) . . . . ?
C9 C10 C11 C12 0.9(9) . . . . ?
C9 C10 C11 C15 -174.8(6) . . . . ?
C10 C11 C12 C13 1.6(9) . . . . ?
C15 C11 C12 C13 177.1(6) . . . . ?
C11 C12 C13 C14 -3.4(9) . . . . ?
C11 C12 C13 C16 180.0(7) . . . . ?
C12 C13 C14 C9 2.9(9) . . . . ?
C16 C13 C14 C9 179.5(7) . . . . ?
C10 C9 C14 C13 -0.4(8) . . . . ?
B1 C9 C14 C13 177.1(5) . . . . ?
C12 C11 C15 F7 151.6(6) . . . . ?
C10 C11 C15 F7 -32.8(9) . . . . ?
C12 C11 C15 F8 30.9(9) . . . . ?
C10 C11 C15 F8 -153.5(6) . . . . ?
C12 C11 C15 F9 -87.9(8) . . . . ?
C10 C11 C15 F9 87.7(8) . . . . ?
C14 C13 C16 F12 -51.9(12) . . . . ?
C12 C13 C16 F12 124.8(9) . . . . ?
C14 C13 C16 F11 71.2(10) . . . . ?
C12 C13 C16 F11 -112.1(10) . . . . ?
C14 C13 C16 F10 -173.5(8) . . . . ?
C12 C13 C16 F10 3.2(12) . . . . ?
C22 C17 C18 C19 1.3(8) . . . . ?
B1 C17 C18 C19 -173.1(5) . . . . ?
C17 C18 C19 C20 -0.3(8) . . . . ?
C17 C18 C19 C23 -179.5(6) . . . . ?
C18 C19 C20 C21 -1.6(9) . . . . ?
C23 C19 C20 C21 177.6(6) . . . . ?
C19 C20 C21 C22 2.4(9) . . . . ?
C19 C20 C21 C24 -174.8(7) . . . . ?
C20 C21 C22 C17 -1.4(10) . . . . ?
C24 C21 C22 C17 175.7(7) . . . . ?
C18 C17 C22 C21 -0.5(8) . . . . ?
B1 C17 C22 C21 173.8(6) . . . . ?
C18 C19 C23 F3 -151.1(6) . . . . ?
C20 C19 C23 F3 29.8(9) . . . . ?
C18 C19 C23 F2 -28.2(9) . . . . ?
C20 C19 C23 F2 152.7(6) . . . . ?
C18 C19 C23 F1 89.4(8) . . . . ?
C20 C19 C23 F1 -89.7(8) . . . . ?
C20 C21 C24 F6 -159.1(10) . . . . ?
C22 C21 C24 F6 23.8(15) . . . . ?
C20 C21 C24 F5 84.1(10) . . . . ?
C22 C21 C24 F5 -93.1(9) . . . . ?
C20 C21 C24 F4 -34.2(12) . . . . ?
C22 C21 C24 F4 148.6(7) . . . . ?
C20 C21 C24 F5' -106(2) . . . . ?
C22 C21 C24 F5' 77(2) . . . . ?
C30 C25 C26 C27 0.3(9) . . . . ?
B1 C25 C26 C27 176.2(6) . . . . ?
C25 C26 C27 C28 -0.2(10) . . . . ?
C25 C26 C27 C31 -178.7(7) . . . . ?
C26 C27 C28 C29 -1.1(11) . . . . ?
C31 C27 C28 C29 177.3(8) . . . . ?
C27 C28 C29 C30 2.3(10) . . . . ?
C27 C28 C29 C32 -177.3(7) . . . . ?
C28 C29 C30 C25 -2.3(10) . . . . ?
C32 C29 C30 C25 177.3(6) . . . . ?
C26 C25 C30 C29 0.9(8) . . . . ?
B1 C25 C30 C29 -175.1(5) . . . . ?
C28 C27 C31 F15 5.4(14) . . . . ?
C26 C27 C31 F15 -176.1(8) . . . . ?
C28 C27 C31 F14 138.1(9) . . . . ?
C26 C27 C31 F14 -43.5(13) . . . . ?
C28 C27 C31 F13 -110.5(10) . . . . ?
C26 C27 C31 F13 67.9(10) . . . . ?
C28 C27 C31 F13' 70(2) . . . . ?
C26 C27 C31 F13' -111(2) . . . . ?
C28 C29 C32 F16 -143.4(10) . . . . ?
C30 C29 C32 F16 36.9(12) . . . . ?
C28 C29 C32 F16' 160(3) . . . . ?
C30 C29 C32 F16' -20(3) . . . . ?
C28 C29 C32 F17' 2(2) . . . . ?
C30 C29 C32 F17' -178(2) . . . . ?
C28 C29 C32 F17 -36.8(12) . . . . ?
C30 C29 C32 F17 143.6(9) . . . . ?
C28 C29 C32 F18' 47(2) . . . . ?
C30 C29 C32 F18' -132(2) . . . . ?
C28 C29 C32 F18 92.7(13) . . . . ?
C30 C29 C32 F18 -86.9(13) . . . . ?
C38 C33 C34 C35 0.8(8) . . . . ?
B1 C33 C34 C35 175.8(5) . . . . ?
C33 C34 C35 C36 -0.5(8) . . . . ?
C33 C34 C35 C40 -177.2(5) . . . . ?
C34 C35 C36 C37 0.9(9) . . . . ?
C40 C35 C36 C37 177.6(6) . . . . ?
C35 C36 C37 C38 -1.8(10) . . . . ?
C35 C36 C37 C39 178.8(7) . . . . ?
C36 C37 C38 C33 2.3(10) . . . . ?
C39 C37 C38 C33 -178.3(7) . . . . ?
C34 C33 C38 C37 -1.7(8) . . . . ?
B1 C33 C38 C37 -176.7(5) . . . . ?
C36 C37 C39 F22 4.0(14) . . . . ?
C38 C37 C39 F22 -175.5(10) . . . . ?
C36 C37 C39 F23 128.2(13) . . . . ?
C38 C37 C39 F23 -51.2(16) . . . . ?
C36 C37 C39 F23' -151.2(19) . . . . ?
C38 C37 C39 F23' 29(2) . . . . ?
C36 C37 C39 F24' -46(2) . . . . ?
C38 C37 C39 F24' 135(2) . . . . ?
C36 C37 C39 F22' 92(2) . . . . ?
C38 C37 C39 F22' -87(2) . . . . ?
C36 C37 C39 F24 -116.5(14) . . . . ?
C38 C37 C39 F24 64.1(16) . . . . ?
C36 C35 C40 F19 11.3(11) . . . . ?
C34 C35 C40 F19 -172.1(8) . . . . ?
C36 C35 C40 F19' 166.3(17) . . . . ?
C34 C35 C40 F19' -17.0(18) . . . . ?
C36 C35 C40 F21' 42.2(19) . . . . ?
C34 C35 C40 F21' -141.2(18) . . . . ?
C36 C35 C40 F20' -69.1(19) . . . . ?
C34 C35 C40 F20' 107.6(19) . . . . ?
C36 C35 C40 F20 130.8(8) . . . . ?
C34 C35 C40 F20 -52.6(9) . . . . ?
C36 C35 C40 F21 -112.8(8) . . . . ?
C34 C35 C40 F21 63.8(9) . . . . ?
C26 C25 B1 C17 30.6(8) . . . . ?
C30 C25 B1 C17 -153.7(5) . . . . ?
C26 C25 B1 C9 -90.7(6) . . . . ?
C30 C25 B1 C9 85.0(6) . . . . ?
C26 C25 B1 C33 147.9(5) . . . . ?
C30 C25 B1 C33 -36.4(7) . . . . ?
C22 C17 B1 C25 33.0(7) . . . . ?
C18 C17 B1 C25 -153.1(5) . . . . ?
C22 C17 B1 C9 153.0(5) . . . . ?
C18 C17 B1 C9 -33.1(7) . . . . ?
C22 C17 B1 C33 -85.0(6) . . . . ?
C18 C17 B1 C33 88.9(6) . . . . ?
C10 C9 B1 C25 -146.6(5) . . . . ?
C14 C9 B1 C25 36.1(7) . . . . ?
C10 C9 B1 C17 90.6(6) . . . . ?
C14 C9 B1 C17 -86.7(6) . . . . ?
C10 C9 B1 C33 -28.0(7) . . . . ?
C14 C9 B1 C33 154.7(5) . . . . ?
C38 C33 B1 C25 85.6(6) . . . . ?
C34 C33 B1 C25 -88.9(6) . . . . ?
C38 C33 B1 C17 -153.3(5) . . . . ?
C34 C33 B1 C17 32.1(7) . . . . ?
C38 C33 B1 C9 -32.8(7) . . . . ?
C34 C33 B1 C9 152.7(5) . . . . ?
F6 C24 F4 F5' 42.6(16) . . . . ?
C21 C24 F4 F5' -86(2) . . . . ?
F4 C24 F6 F5' -51(2) . . . . ?
C21 C24 F6 F5' 76(2) . . . . ?
F15 C31 F14 F13' 45.6(18) . . . . ?
C27 C31 F14 F13' -87.3(19) . . . . ?
F14 C31 F15 F13' -46.9(18) . . . . ?
C27 C31 F15 F13' 86.0(19) . . . . ?
C7' C6' N2 C1' 159(4) . . . . ?
C7' C6' N2 C5 -117(4) . . . . ?
C7' C6' N2 Mg1 0(5) . . . . ?
C2' C1' N2 C6' -124(5) . . . . ?
C5 C1' N2 C6' 89(5) . . . . ?
C2' C1' N2 C5 147(4) . . . . ?
C2' C1' N2 Mg1 36(4) . . . . ?
C5 C1' N2 Mg1 -111.4(10) . . . . ?
C1' C5 N2 C6' -139(3) . . . . ?
C1' C5 N2 Mg1 102.8(18) . . . . ?
C2 C1 N2 C5 112(2) . . . . ?
C2 C1 N2 C6 -122(2) . . . . ?
C2 C1 N2 Mg1 -17(2) . . . . ?
C7 C6 N2 C5 -149.4(19) . . . . ?
C7 C6 N2 C1 79(2) . . . . ?
C7 C6 N2 Mg1 -28(2) . . . . ?
C24 F6 F5' F4 38.7(10) . . . . ?
F4 C24 F5' F6 129.1(15) . . . . ?
C21 C24 F5' F6 -117.9(12) . . . . ?
F6 C24 F5' F4 -129.1(15) . . . . ?
C21 C24 F5' F4 113.1(8) . . . . ?
C24 F4 F5' F6 -42.0(12) . . . . ?
F14 C31 F13' F15 133.3(14) . . . . ?
C27 C31 F13' F15 -113.4(10) . . . . ?
F15 C31 F13' F14 -133.3(14) . . . . ?
C27 C31 F13' F14 113.3(9) . . . . ?
C31 F15 F13' F14 36.0(10) . . . . ?
C31 F14 F13' F15 -36.3(10) . . . . ?
F16' C32 F17' F18' -73(4) . . . . ?
C29 C32 F17' F18' 83(3) . . . . ?
F16' C32 F18' F17' 124(3) . . . . ?
C29 C32 F18' F17' -115(2) . . . . ?
