#------------------------------------------------------------------------------
#$Date: 2023-05-05 05:20:12 +0300 (Fri, 05 May 2023) $
#$Revision: 283307 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/21/7712126.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_7712126
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         'C24 B F20, C13 H32 Mg N3'
_chemical_formula_sum            'C37 H32 B F20 Mg N3'
_chemical_formula_weight         933.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/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                 109.490(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9256(14)
_cell_length_b                   20.6814(18)
_cell_length_c                   13.6544(12)
_cell_measurement_reflns_used    9908
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      22.69
_cell_measurement_theta_min      2.53
_cell_volume                     3973.4(6)
_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  0.0414
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            55572
_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         2.444
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.172
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_meas      1.560
_exptl_crystal_density_method    NONE
_exptl_crystal_description       block
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         6997
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0426
_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)+(0.0537P)²+2.1942P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1321
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4550
_reflns_number_total             6997
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00018d2.cif
_cod_data_source_block           1b
_cod_depositor_comments
'Adding full bibliography for 7712126--7712130.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7712126
_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   0.971
_shelx_estimated_absorpt_t_max   0.986
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.8271(4) 0.3209(2) 0.9798(4) 0.151(2) Uani 1 1 d . . . . .
H1A H 0.858088 0.288219 0.950184 0.227 Uiso 1 1 calc R U . . .
H1B H 0.873949 0.340242 1.041177 0.227 Uiso 1 1 calc R U . . .
H1C H 0.776409 0.300629 0.999763 0.227 Uiso 1 1 calc R U . . .
C2 C 0.7386(4) 0.4221(3) 0.9420(4) 0.1135(16) Uani 1 1 d . . . . .
H2A H 0.746408 0.464180 0.911168 0.136 Uiso 1 1 calc R U . A 1
H2B H 0.769520 0.425486 1.018241 0.136 Uiso 1 1 calc R U . A 1
C4 C 0.8621(3) 0.3996(2) 0.8679(5) 0.1067(16) Uani 1 1 d . . . . .
H4A H 0.894516 0.434043 0.917397 0.128 Uiso 1 1 calc R U . B 1
H4B H 0.909668 0.365479 0.871416 0.128 Uiso 1 1 calc R U . B 1
C6 C 0.4991(3) 0.3620(2) 0.8020(5) 0.137(2) Uani 1 1 d . . . . .
H6A H 0.462402 0.352547 0.729337 0.206 Uiso 1 1 calc R U . . .
H6B H 0.516786 0.321386 0.840650 0.206 Uiso 1 1 calc R U . . .
H6C H 0.460440 0.388086 0.832712 0.206 Uiso 1 1 calc R U . . .
C7 C 0.5538(3) 0.45650(19) 0.7451(4) 0.1044(14) Uani 1 1 d . . . . .
H7A H 0.523209 0.444553 0.672023 0.157 Uiso 1 1 calc R U . . .
H7B H 0.508201 0.479599 0.769892 0.157 Uiso 1 1 calc R U . . .
H7C H 0.608479 0.484496 0.751656 0.157 Uiso 1 1 calc R U . . .
C8 C 0.8145(5) 0.3263(3) 0.6478(8) 0.223(4) Uani 1 1 d . . . . .
H8A H 0.844274 0.295872 0.704345 0.335 Uiso 1 1 calc R U . C 2
H8B H 0.766957 0.303544 0.590978 0.335 Uiso 1 1 calc R U . C 2
H8C H 0.863148 0.344769 0.622498 0.335 Uiso 1 1 calc R U . C 2
C9 C 0.7257(4) 0.4216(3) 0.5993(5) 0.1353(19) Uani 1 1 d . . . . .
H9A H 0.694055 0.457086 0.622373 0.203 Uiso 1 1 calc R U . . .
H9B H 0.775185 0.439168 0.574433 0.203 Uiso 1 1 calc R U . . .
H9C H 0.678994 0.397943 0.542914 0.203 Uiso 1 1 calc R U . . .
C14 C 0.29319(18) 0.31384(12) 0.2782(2) 0.0442(6) Uani 1 1 d . . . . .
C15 C 0.33870(18) 0.26347(12) 0.3420(2) 0.0468(6) Uani 1 1 d . . . . .
C16 C 0.41472(19) 0.27123(14) 0.4331(2) 0.0526(7) Uani 1 1 d . . . . .
C17 C 0.4486(2) 0.33134(15) 0.4641(2) 0.0572(7) Uani 1 1 d . . . . .
C18 C 0.4053(2) 0.38351(14) 0.4067(2) 0.0565(7) Uani 1 1 d . . . . .
C19 C 0.32926(19) 0.37359(12) 0.3180(2) 0.0494(7) Uani 1 1 d . . . . .
C20 C 0.11488(18) 0.34374(12) 0.2006(2) 0.0462(6) Uani 1 1 d . . . . .
C21 C 0.08048(19) 0.31330(13) 0.2714(2) 0.0503(7) Uani 1 1 d . . . . .
C22 C 0.0062(2) 0.33525(16) 0.3002(2) 0.0594(8) Uani 1 1 d . . . . .
C23 C -0.0349(2) 0.39328(17) 0.2628(3) 0.0668(9) Uani 1 1 d . . . . .
C24 C -0.0017(2) 0.42730(14) 0.1965(3) 0.0621(8) Uani 1 1 d . . . . .
C25 C 0.07135(19) 0.40258(13) 0.1671(2) 0.0513(7) Uani 1 1 d . . . . .
C26 C 0.22109(18) 0.34706(12) 0.0708(2) 0.0456(6) Uani 1 1 d . . . . .
C27 C 0.3044(2) 0.37342(13) 0.0660(2) 0.0512(7) Uani 1 1 d . . . . .
C28 C 0.3123(2) 0.40492(14) -0.0197(3) 0.0585(8) Uani 1 1 d . . . . .
C29 C 0.2356(3) 0.40979(14) -0.1084(2) 0.0610(8) Uani 1 1 d . . . . .
C30 C 0.1522(2) 0.38229(13) -0.1100(2) 0.0569(7) Uani 1 1 d . . . . .
C31 C 0.14716(19) 0.35225(13) -0.0226(2) 0.0495(7) Uani 1 1 d . . . . .
C32 C 0.17671(18) 0.23442(12) 0.1262(2) 0.0438(6) Uani 1 1 d . . . . .
C33 C 0.09117(18) 0.20186(13) 0.1020(2) 0.0493(7) Uani 1 1 d . . . . .
C34 C 0.0768(2) 0.13871(14) 0.0677(2) 0.0581(7) Uani 1 1 d . . . . .
C35 C 0.1499(2) 0.10479(14) 0.0533(2) 0.0639(8) Uani 1 1 d . . . . .
C36 C 0.2356(2) 0.13470(14) 0.0730(2) 0.0590(8) Uani 1 1 d . . . . .
C37 C 0.24673(19) 0.19754(13) 0.1073(2) 0.0504(7) Uani 1 1 d . . . . .
B1 B 0.2019(2) 0.30973(14) 0.1690(2) 0.0450(7) Uani 1 1 d . . . . .
F1 F 0.31109(11) 0.20167(7) 0.31848(12) 0.0580(4) Uani 1 1 d . . . . .
F2 F 0.45512(12) 0.21938(8) 0.49034(14) 0.0725(5) Uani 1 1 d . . . . .
F3 F 0.52253(14) 0.33990(10) 0.55267(15) 0.0862(6) Uani 1 1 d . . . . .
F4 F 0.43603(14) 0.44335(8) 0.43875(15) 0.0816(6) Uani 1 1 d . . . . .
F5 F 0.28807(12) 0.42774(7) 0.26587(13) 0.0628(4) Uani 1 1 d . . . . .
F6 F 0.11889(11) 0.25648(8) 0.31350(13) 0.0627(4) Uani 1 1 d . . . . .
F7 F -0.02758(13) 0.29967(10) 0.36281(15) 0.0806(5) Uani 1 1 d . . . . .
F8 F -0.10734(14) 0.41625(11) 0.28979(19) 0.1038(7) Uani 1 1 d . . . . .
F9 F -0.04120(14) 0.48409(9) 0.15747(18) 0.0924(6) Uani 1 1 d . . . . .
F10 F 0.09812(12) 0.44048(7) 0.10128(14) 0.0673(5) Uani 1 1 d . . . . .
F11 F 0.06155(11) 0.32709(8) -0.02964(12) 0.0612(4) Uani 1 1 d . . . . .
F12 F 0.07592(14) 0.38475(8) -0.19724(14) 0.0759(5) Uani 1 1 d . . . . .
F13 F 0.24358(17) 0.43888(9) -0.19276(15) 0.0908(6) Uani 1 1 d . . . . .
F14 F 0.39671(14) 0.43023(9) -0.01680(15) 0.0820(6) Uani 1 1 d . . . . .
F15 F 0.38609(11) 0.37016(8) 0.14830(13) 0.0663(5) Uani 1 1 d . . . . .
F16 F 0.33386(11) 0.22373(8) 0.12464(13) 0.0619(4) Uani 1 1 d . . . . .
F17 F 0.30884(14) 0.10135(9) 0.06090(17) 0.0855(6) Uani 1 1 d . . . . .
F18 F 0.13747(16) 0.04351(9) 0.01975(18) 0.0978(7) Uani 1 1 d . . . . .
F19 F -0.00860(13) 0.11115(9) 0.04745(17) 0.0842(6) Uani 1 1 d . . . . .
F20 F 0.01271(10) 0.23126(7) 0.10915(14) 0.0631(4) Uani 1 1 d . . . . .
Mg1 Mg 0.68012(7) 0.33333(5) 0.76424(9) 0.0663(3) Uani 1 1 d . . . . .
N1 N 0.7862(2) 0.37156(14) 0.9020(3) 0.0858(9) Uani 1 1 d . . . . .
N2 N 0.58588(18) 0.39813(12) 0.8071(2) 0.0649(7) Uani 1 1 d . . . . .
N3 N 0.7687(2) 0.37785(16) 0.6859(3) 0.0906(10) Uani 1 1 d . . . . .
C10 C 0.6327(14) 0.2359(9) 0.7689(16) 0.115(5) Uani 0.402(8) 1 d D U P D 1
H10C H 0.644307 0.224166 0.842366 0.138 Uiso 0.402(8) 1 calc R U P D 1
H10D H 0.563168 0.234590 0.732718 0.138 Uiso 0.402(8) 1 calc R U P D 1
C11 C 0.6776(11) 0.1855(6) 0.7219(13) 0.141(4) Uani 0.402(8) 1 d D U P D 1
H11C H 0.747238 0.187471 0.756941 0.169 Uiso 0.402(8) 1 calc R U P D 1
H11D H 0.664712 0.196673 0.647976 0.169 Uiso 0.402(8) 1 calc R U P D 1
C12 C 0.6461(19) 0.1169(7) 0.7271(17) 0.156(6) Uani 0.402(8) 1 d D U P D 1
H12C H 0.575756 0.118836 0.700622 0.187 Uiso 0.402(8) 1 calc R U P D 1
H12D H 0.664497 0.093629 0.673384 0.187 Uiso 0.402(8) 1 calc R U P D 1
C13 C 0.6694(13) 0.0720(10) 0.8161(13) 0.174(7) Uani 0.402(8) 1 d D U P D 1
H13D H 0.637149 0.030627 0.793478 0.262 Uiso 0.402(8) 1 calc R U P D 1
H13E H 0.738283 0.065003 0.843205 0.262 Uiso 0.402(8) 1 calc R U P D 1
H13F H 0.648341 0.090551 0.870811 0.262 Uiso 0.402(8) 1 calc R U P D 1
C10' C 0.6673(9) 0.2348(5) 0.7382(10) 0.109(4) Uani 0.598(8) 1 d D U P D 2
H10A H 0.625649 0.229511 0.665114 0.131 Uiso 0.598(8) 1 calc R U P D 2
H10B H 0.731122 0.219625 0.741149 0.131 Uiso 0.598(8) 1 calc R U P D 2
C11' C 0.6345(9) 0.1891(4) 0.7966(8) 0.148(3) Uani 0.598(8) 1 d D U P D 2
H11A H 0.567714 0.201655 0.784884 0.177 Uiso 0.598(8) 1 calc R U P D 2
H11B H 0.669726 0.199878 0.870016 0.177 Uiso 0.598(8) 1 calc R U P D 2
C12' C 0.6328(9) 0.1167(4) 0.7936(9) 0.127(3) Uani 0.598(8) 1 d D U P D 2
H12A H 0.689689 0.100313 0.849102 0.152 Uiso 0.598(8) 1 calc R U P D 2
H12B H 0.576202 0.101503 0.809380 0.152 Uiso 0.598(8) 1 calc R U P D 2
C13' C 0.6308(11) 0.0878(7) 0.6929(9) 0.160(5) Uani 0.598(8) 1 d D U P D 2
H13A H 0.629774 0.040557 0.697748 0.241 Uiso 0.598(8) 1 calc R U P D 2
H13B H 0.573746 0.102550 0.637481 0.241 Uiso 0.598(8) 1 calc R U P D 2
H13C H 0.687459 0.101358 0.677282 0.241 Uiso 0.598(8) 1 calc R U P D 2
C3 C 0.6329(5) 0.4088(4) 0.9178(5) 0.099(2) Uani 0.751(10) 1 d . . P E 1
H3A H 0.624758 0.370152 0.956767 0.118 Uiso 0.751(10) 1 calc R U P E 1
H3B H 0.603027 0.446003 0.940581 0.118 Uiso 0.751(10) 1 calc R U P E 1
C5 C 0.8304(4) 0.4262(3) 0.7653(6) 0.104(3) Uani 0.751(10) 1 d . . P D 1
H5A H 0.886252 0.438115 0.745367 0.125 Uiso 0.751(10) 1 calc R U P E 1
H5B H 0.793301 0.465945 0.764453 0.125 Uiso 0.751(10) 1 calc R U P E 1
C5' C 0.8642(10) 0.3726(8) 0.7698(14) 0.083(6) Uani 0.249(10) 1 d . . P D 2
H5'1 H 0.883372 0.326618 0.779921 0.100 Uiso 0.249(10) 1 calc R U P E 2
H5'2 H 0.912167 0.396038 0.747721 0.100 Uiso 0.249(10) 1 calc R U P E 2
C3' C 0.6609(16) 0.4410(12) 0.894(2) 0.097(7) Uani 0.249(10) 1 d . . P E 2
H3'1 H 0.669242 0.481562 0.859115 0.116 Uiso 0.249(10) 1 calc R U P E 2
H3'2 H 0.629992 0.453116 0.944915 0.116 Uiso 0.249(10) 1 calc R U P E 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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
C3' C2 N1 121.9(9) . . ?
N1 C2 C3 112.6(4) . . ?
C5 C4 N1 114.9(4) . . ?
C5' C4 N1 113.1(6) . . ?
N3 C8 C5' 52.6(6) . . ?
C15 C14 C19 112.4(2) . . ?
C15 C14 B1 127.9(2) . . ?
C19 C14 B1 119.7(2) . . ?
F1 C15 C14 121.1(2) . . ?
F1 C15 C16 114.7(2) . . ?
C14 C15 C16 124.2(2) . . ?
F2 C16 C17 120.1(3) . . ?
F2 C16 C15 120.2(3) . . ?
C17 C16 C15 119.7(3) . . ?
F3 C17 C16 120.6(3) . . ?
F3 C17 C18 120.0(3) . . ?
C16 C17 C18 119.4(3) . . ?
F4 C18 C17 119.9(3) . . ?
F4 C18 C19 121.2(3) . . ?
C17 C18 C19 118.9(3) . . ?
F5 C19 C18 115.8(2) . . ?
F5 C19 C14 118.8(2) . . ?
C18 C19 C14 125.4(3) . . ?
C25 C20 C21 112.8(2) . . ?
C25 C20 B1 127.6(2) . . ?
C21 C20 B1 119.6(2) . . ?
F6 C21 C22 115.8(3) . . ?
F6 C21 C20 119.3(2) . . ?
C22 C21 C20 124.9(3) . . ?
F7 C22 C23 120.1(3) . . ?
F7 C22 C21 120.7(3) . . ?
C23 C22 C21 119.2(3) . . ?
F8 C23 C24 120.3(3) . . ?
F8 C23 C22 120.7(3) . . ?
C24 C23 C22 119.0(3) . . ?
F9 C24 C23 120.4(3) . . ?
F9 C24 C25 119.6(3) . . ?
C23 C24 C25 120.0(3) . . ?
F10 C25 C24 114.6(2) . . ?
F10 C25 C20 121.4(2) . . ?
C24 C25 C20 124.0(3) . . ?
C27 C26 C31 112.3(2) . . ?
C27 C26 B1 128.7(2) . . ?
C31 C26 B1 118.9(2) . . ?
F15 C27 C28 114.8(2) . . ?
F15 C27 C26 121.1(2) . . ?
C28 C27 C26 124.1(3) . . ?
F14 C28 C29 119.7(3) . . ?
F14 C28 C27 120.0(3) . . ?
C29 C28 C27 120.3(3) . . ?
F13 C29 C30 121.1(3) . . ?
F13 C29 C28 120.5(3) . . ?
C30 C29 C28 118.3(3) . . ?
F12 C30 C29 119.8(3) . . ?
F12 C30 C31 120.8(3) . . ?
C29 C30 C31 119.4(3) . . ?
F11 C31 C30 115.9(3) . . ?
F11 C31 C26 118.7(2) . . ?
C30 C31 C26 125.4(3) . . ?
C33 C32 C37 112.4(2) . . ?
C33 C32 B1 128.6(2) . . ?
C37 C32 B1 119.0(2) . . ?
F20 C33 C34 114.2(2) . . ?
F20 C33 C32 121.1(2) . . ?
C34 C33 C32 124.7(3) . . ?
F19 C34 C35 120.2(3) . . ?
F19 C34 C33 120.2(3) . . ?
C35 C34 C33 119.6(3) . . ?
F18 C35 C36 120.7(3) . . ?
F18 C35 C34 120.6(3) . . ?
C36 C35 C34 118.7(3) . . ?
F17 C36 C35 119.2(3) . . ?
F17 C36 C37 121.0(3) . . ?
C35 C36 C37 119.8(3) . . ?
F16 C37 C36 116.0(2) . . ?
F16 C37 C32 119.1(2) . . ?
C36 C37 C32 124.8(3) . . ?
C14 B1 C26 113.2(2) . . ?
C14 B1 C20 103.0(2) . . ?
C26 B1 C20 112.1(2) . . ?
C14 B1 C32 112.8(2) . . ?
C26 B1 C32 103.4(2) . . ?
C20 B1 C32 112.6(2) . . ?
C10' Mg1 N2 128.9(3) . . ?
C10 Mg1 N2 108.9(4) . . ?
C10' Mg1 N3 111.8(3) . . ?
C10 Mg1 N3 132.6(4) . . ?
N2 Mg1 N3 115.48(12) . . ?
C10' Mg1 N1 120.6(4) . . ?
C10 Mg1 N1 118.1(6) . . ?
N2 Mg1 N1 83.76(12) . . ?
N3 Mg1 N1 83.33(14) . . ?
C10' Mg1 C5' 108.6(5) . . ?
N2 Mg1 C5' 121.8(4) . . ?
N3 Mg1 C5' 31.4(4) . . ?
N1 Mg1 C5' 56.8(4) . . ?
C2 N1 C1 112.0(4) . . ?
C2 N1 C4 110.8(3) . . ?
C1 N1 C4 109.2(4) . . ?
C2 N1 Mg1 106.2(2) . . ?
C1 N1 Mg1 112.0(3) . . ?
C4 N1 Mg1 106.5(3) . . ?
C3 N2 C7 115.4(4) . . ?
C3 N2 C6 103.7(4) . . ?
C7 N2 C6 106.2(3) . . ?
C7 N2 C3' 89.0(11) . . ?
C6 N2 C3' 134.6(10) . . ?
C3 N2 Mg1 104.1(3) . . ?
C7 N2 Mg1 118.2(2) . . ?
C6 N2 Mg1 108.3(2) . . ?
C3' N2 Mg1 100.7(7) . . ?
C8 N3 C9 107.3(5) . . ?
C8 N3 C5' 77.3(8) . . ?
C9 N3 C5' 135.3(7) . . ?
C8 N3 C5 119.1(5) . . ?
C9 N3 C5 99.6(4) . . ?
C8 N3 Mg1 107.6(3) . . ?
C9 N3 Mg1 119.3(3) . . ?
C5' N3 Mg1 100.0(6) . . ?
C5 N3 Mg1 104.5(3) . . ?
C11 C10 Mg1 116.4(12) . . ?
C10 C11 C12 116.5(18) . . ?
C13 C12 C11 129.8(19) . . ?
C11' C10' Mg1 125.9(9) . . ?
C10' C11' C12' 130.8(11) . . ?
C13' C12' C11' 114.9(11) . . ?
N2 C3 C2 111.0(5) . . ?
C4 C5 N3 111.4(5) . . ?
C4 C5' N3 111.4(10) . . ?
C4 C5' C8 154.0(9) . . ?
N3 C5' C8 50.1(6) . . ?
C4 C5' Mg1 79.5(6) . . ?
N3 C5' Mg1 48.6(4) . . ?
C8 C5' Mg1 74.5(5) . . ?
C2 C3' N2 122.6(14) . . ?
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 1.471(5) . ?
C2 C3' 1.19(2) . ?
C2 N1 1.468(6) . ?
C2 C3 1.525(9) . ?
C4 C5 1.432(8) . ?
C4 C5' 1.462(17) . ?
C4 N1 1.480(5) . ?
C6 N2 1.477(5) . ?
C7 N2 1.461(5) . ?
C8 N3 1.453(5) . ?
C8 C5' 1.848(19) . ?
C9 N3 1.457(6) . ?
C14 C15 1.382(4) . ?
C14 C19 1.385(4) . ?
C14 B1 1.652(4) . ?
C15 F1 1.348(3) . ?
C15 C16 1.385(4) . ?
C16 F2 1.345(3) . ?
C16 C17 1.355(4) . ?
C17 F3 1.350(3) . ?
C17 C18 1.363(4) . ?
C18 F4 1.341(3) . ?
C18 C19 1.371(4) . ?
C19 F5 1.359(3) . ?
C20 C25 1.383(4) . ?
C20 C21 1.387(4) . ?
C20 B1 1.656(4) . ?
C21 F6 1.349(3) . ?
C21 C22 1.372(4) . ?
C22 F7 1.347(3) . ?
C22 C23 1.367(4) . ?
C23 F8 1.341(3) . ?
C23 C24 1.363(5) . ?
C24 F9 1.342(3) . ?
C24 C25 1.380(4) . ?
C25 F10 1.349(3) . ?
C26 C27 1.379(4) . ?
C26 C31 1.384(4) . ?
C26 B1 1.653(4) . ?
C27 F15 1.356(3) . ?
C27 C28 1.379(4) . ?
C28 F14 1.353(3) . ?
C28 C29 1.364(4) . ?
C29 F13 1.339(3) . ?
C29 C30 1.363(4) . ?
C30 F12 1.346(3) . ?
C30 C31 1.370(4) . ?
C31 F11 1.353(3) . ?
C32 C33 1.382(4) . ?
C32 C37 1.386(4) . ?
C32 B1 1.662(4) . ?
C33 F20 1.352(3) . ?
C33 C34 1.380(4) . ?
C34 F19 1.338(3) . ?
C34 C35 1.366(4) . ?
C35 F18 1.339(3) . ?
C35 C36 1.363(4) . ?
C36 F17 1.349(3) . ?
C36 C37 1.372(4) . ?
C37 F16 1.355(3) . ?
Mg1 C10' 2.067(11) . ?
Mg1 C10 2.144(19) . ?
Mg1 N2 2.160(3) . ?
Mg1 N3 2.164(3) . ?
Mg1 N1 2.164(3) . ?
Mg1 C5' 2.843(13) . ?
N2 C3 1.455(7) . ?
N2 C3' 1.60(2) . ?
N3 C5' 1.505(16) . ?
N3 C5 1.534(7) . ?
C10 C11 1.495(13) . ?
C11 C12 1.502(13) . ?
C12 C13 1.477(14) . ?
C10' C11' 1.425(11) . ?
C11' C12' 1.498(10) . ?
C12' C13' 1.489(11) . ?
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
C4 H4A^a F10 0.99 2.61 3.362(5) 132.5 3_666 yes
C4 H4B^a F11 0.99 2.36 3.207(5) 143.6 1_656 yes
C6 H6A F16 0.98 2.53 3.332(6) 139.4 4_566 yes
C7 H7C F5 0.98 2.45 3.400(5) 164.4 3_666 yes
C8 H8C^b F19 0.98 2.62 3.597(6) 176.9 4_666 yes
C5^a H5B^a F5 0.99 2.48 3.455(7) 168.6 3_666 yes
C5'^b H5'2^b F12 0.99 2.32 3.049(13) 130.0 1_656 yes
C4 H4A^a F10 0.99 2.61 3.362(5) 132.5 3_666 yes
C4 H4B^a F11 0.99 2.36 3.207(5) 143.6 1_656 yes
C6 H6A F16 0.98 2.53 3.332(6) 139.4 4_566 yes
C7 H7C F5 0.98 2.45 3.400(5) 164.4 3_666 yes
C8 H8C^b F19 0.98 2.62 3.597(6) 176.9 4_666 yes
C5^a H5B^a F5 0.99 2.48 3.455(7) 168.6 3_666 yes
C5'^b H5'2^b F12 0.99 2.32 3.049(13) 130.0 1_656 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
C19 C14 C15 F1 177.4(2) . . . . ?
B1 C14 C15 F1 0.7(4) . . . . ?
C19 C14 C15 C16 -2.9(4) . . . . ?
B1 C14 C15 C16 -179.6(3) . . . . ?
F1 C15 C16 F2 0.1(4) . . . . ?
C14 C15 C16 F2 -179.7(2) . . . . ?
F1 C15 C16 C17 179.8(2) . . . . ?
C14 C15 C16 C17 0.0(4) . . . . ?
F2 C16 C17 F3 -0.4(4) . . . . ?
C15 C16 C17 F3 179.9(2) . . . . ?
F2 C16 C17 C18 -178.3(3) . . . . ?
C15 C16 C17 C18 2.0(4) . . . . ?
F3 C17 C18 F4 -0.4(4) . . . . ?
C16 C17 C18 F4 177.5(3) . . . . ?
F3 C17 C18 C19 -178.8(3) . . . . ?
C16 C17 C18 C19 -0.9(4) . . . . ?
F4 C18 C19 F5 0.1(4) . . . . ?
C17 C18 C19 F5 178.5(2) . . . . ?
F4 C18 C19 C14 179.2(3) . . . . ?
C17 C18 C19 C14 -2.4(5) . . . . ?
C15 C14 C19 F5 -176.8(2) . . . . ?
B1 C14 C19 F5 0.2(4) . . . . ?
C15 C14 C19 C18 4.1(4) . . . . ?
B1 C14 C19 C18 -178.9(3) . . . . ?
C25 C20 C21 F6 -177.7(2) . . . . ?
B1 C20 C21 F6 0.2(4) . . . . ?
C25 C20 C21 C22 5.0(4) . . . . ?
B1 C20 C21 C22 -177.1(3) . . . . ?
F6 C21 C22 F7 -3.1(4) . . . . ?
C20 C21 C22 F7 174.3(3) . . . . ?
F6 C21 C22 C23 178.4(3) . . . . ?
C20 C21 C22 C23 -4.2(5) . . . . ?
F7 C22 C23 F8 1.7(5) . . . . ?
C21 C22 C23 F8 -179.7(3) . . . . ?
F7 C22 C23 C24 -177.6(3) . . . . ?
C21 C22 C23 C24 0.9(5) . . . . ?
F8 C23 C24 F9 -0.1(5) . . . . ?
C22 C23 C24 F9 179.3(3) . . . . ?
F8 C23 C24 C25 -178.4(3) . . . . ?
C22 C23 C24 C25 1.0(5) . . . . ?
F9 C24 C25 F10 1.6(4) . . . . ?
C23 C24 C25 F10 180.0(3) . . . . ?
F9 C24 C25 C20 -178.1(3) . . . . ?
C23 C24 C25 C20 0.2(5) . . . . ?
C21 C20 C25 F10 177.3(2) . . . . ?
B1 C20 C25 F10 -0.3(4) . . . . ?
C21 C20 C25 C24 -3.0(4) . . . . ?
B1 C20 C25 C24 179.4(3) . . . . ?
C31 C26 C27 F15 -176.7(2) . . . . ?
B1 C26 C27 F15 1.0(4) . . . . ?
C31 C26 C27 C28 3.7(4) . . . . ?
B1 C26 C27 C28 -178.6(3) . . . . ?
F15 C27 C28 F14 -0.7(4) . . . . ?
C26 C27 C28 F14 178.9(2) . . . . ?
F15 C27 C28 C29 178.2(2) . . . . ?
C26 C27 C28 C29 -2.2(4) . . . . ?
F14 C28 C29 F13 0.6(4) . . . . ?
C27 C28 C29 F13 -178.3(2) . . . . ?
F14 C28 C29 C30 178.2(3) . . . . ?
C27 C28 C29 C30 -0.7(4) . . . . ?
F13 C29 C30 F12 -0.6(4) . . . . ?
C28 C29 C30 F12 -178.2(2) . . . . ?
F13 C29 C30 C31 179.2(2) . . . . ?
C28 C29 C30 C31 1.6(4) . . . . ?
F12 C30 C31 F11 -1.3(4) . . . . ?
C29 C30 C31 F11 178.9(2) . . . . ?
F12 C30 C31 C26 -180.0(2) . . . . ?
C29 C30 C31 C26 0.3(4) . . . . ?
C27 C26 C31 F11 178.6(2) . . . . ?
B1 C26 C31 F11 0.7(4) . . . . ?
C27 C26 C31 C30 -2.8(4) . . . . ?
B1 C26 C31 C30 179.3(3) . . . . ?
C37 C32 C33 F20 -175.9(2) . . . . ?
B1 C32 C33 F20 1.7(4) . . . . ?
C37 C32 C33 C34 3.1(4) . . . . ?
B1 C32 C33 C34 -179.3(3) . . . . ?
F20 C33 C34 F19 -1.8(4) . . . . ?
C32 C33 C34 F19 179.2(3) . . . . ?
F20 C33 C34 C35 177.4(3) . . . . ?
C32 C33 C34 C35 -1.7(5) . . . . ?
F19 C34 C35 F18 -0.7(5) . . . . ?
C33 C34 C35 F18 -179.8(3) . . . . ?
F19 C34 C35 C36 178.9(3) . . . . ?
C33 C34 C35 C36 -0.2(5) . . . . ?
F18 C35 C36 F17 -1.6(5) . . . . ?
C34 C35 C36 F17 178.8(3) . . . . ?
F18 C35 C36 C37 180.0(3) . . . . ?
C34 C35 C36 C37 0.4(5) . . . . ?
F17 C36 C37 F16 1.9(4) . . . . ?
C35 C36 C37 F16 -179.7(3) . . . . ?
F17 C36 C37 C32 -177.1(3) . . . . ?
C35 C36 C37 C32 1.3(5) . . . . ?
C33 C32 C37 F16 178.2(2) . . . . ?
B1 C32 C37 F16 0.3(4) . . . . ?
C33 C32 C37 C36 -2.9(4) . . . . ?
B1 C32 C37 C36 179.2(3) . . . . ?
C15 C14 B1 C26 -127.3(3) . . . . ?
C19 C14 B1 C26 56.2(3) . . . . ?
C15 C14 B1 C20 111.4(3) . . . . ?
C19 C14 B1 C20 -65.0(3) . . . . ?
C15 C14 B1 C32 -10.3(4) . . . . ?
C19 C14 B1 C32 173.3(2) . . . . ?
C27 C26 B1 C14 8.3(4) . . . . ?
C31 C26 B1 C14 -174.2(2) . . . . ?
C27 C26 B1 C20 124.3(3) . . . . ?
C31 C26 B1 C20 -58.1(3) . . . . ?
C27 C26 B1 C32 -114.1(3) . . . . ?
C31 C26 B1 C32 63.4(3) . . . . ?
C25 C20 B1 C14 110.5(3) . . . . ?
C21 C20 B1 C14 -67.0(3) . . . . ?
C25 C20 B1 C26 -11.6(4) . . . . ?
C21 C20 B1 C26 170.9(2) . . . . ?
C25 C20 B1 C32 -127.7(3) . . . . ?
C21 C20 B1 C32 54.8(3) . . . . ?
C33 C32 B1 C14 125.3(3) . . . . ?
C37 C32 B1 C14 -57.2(3) . . . . ?
C33 C32 B1 C26 -112.0(3) . . . . ?
C37 C32 B1 C26 65.6(3) . . . . ?
C33 C32 B1 C20 9.2(4) . . . . ?
C37 C32 B1 C20 -173.3(2) . . . . ?
C3' C2 N1 C1 -132.1(18) . . . . ?
C3 C2 N1 C1 -92.3(5) . . . . ?
C3' C2 N1 C4 105.7(18) . . . . ?
C3 C2 N1 C4 145.5(5) . . . . ?
C3' C2 N1 Mg1 -9.5(18) . . . . ?
C3 C2 N1 Mg1 30.3(5) . . . . ?
C5 C4 N1 C2 -83.1(5) . . . . ?
C5' C4 N1 C2 -137.5(8) . . . . ?
C5 C4 N1 C1 153.1(5) . . . . ?
C5' C4 N1 C1 98.7(9) . . . . ?
C5 C4 N1 Mg1 32.0(5) . . . . ?
C5' C4 N1 Mg1 -22.5(9) . . . . ?
C5' C8 N3 C9 133.8(7) . . . . ?
C5' C8 N3 Mg1 -96.6(7) . . . . ?
Mg1 C10 C11 C12 178.7(13) . . . . ?
C10 C11 C12 C13 -75(3) . . . . ?
Mg1 C10' C11' C12' -171.9(10) . . . . ?
C10' C11' C12' C13' -25.3(19) . . . . ?
C7 N2 C3 C2 -85.8(6) . . . . ?
C6 N2 C3 C2 158.6(5) . . . . ?
Mg1 N2 C3 C2 45.4(6) . . . . ?
N1 C2 C3 N2 -54.0(8) . . . . ?
N1 C4 C5 N3 -51.2(6) . . . . ?
C8 N3 C5 C4 -79.3(6) . . . . ?
C9 N3 C5 C4 164.6(4) . . . . ?
Mg1 N3 C5 C4 40.8(5) . . . . ?
N1 C4 C5' N3 53.7(13) . . . . ?
N1 C4 C5' C8 14(3) . . . . ?
N1 C4 C5' Mg1 16.5(6) . . . . ?
C8 N3 C5' C4 -158.5(12) . . . . ?
C9 N3 C5' C4 99.7(11) . . . . ?
Mg1 N3 C5' C4 -52.5(11) . . . . ?
C9 N3 C5' C8 -101.8(8) . . . . ?
Mg1 N3 C5' C8 106.0(4) . . . . ?
C8 N3 C5' Mg1 -106.0(4) . . . . ?
C9 N3 C5' Mg1 152.2(9) . . . . ?
N3 C8 C5' C4 51(3) . . . . ?
N3 C8 C5' Mg1 48.4(3) . . . . ?
N1 C2 C3' N2 25(3) . . . . ?
C7 N2 C3' C2 -143(2) . . . . ?
C6 N2 C3' C2 105(2) . . . . ?
Mg1 N2 C3' C2 -24(3) . . . . ?
