# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound3
_database_code_depnum_ccdc_archive 'CCDC 1837173'
_audit_update_record             
;
2018-04-16 deposited with the CCDC.
2018-05-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 B F20, C25 H41 Mg N4 O, C4 H8 O'
_chemical_formula_sum            'C53 H49 B F20 Mg N4 O2'
_chemical_formula_weight         1189.08
_chemical_absolute_configuration rm

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'
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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.435(2)
_cell_length_b                   27.598(6)
_cell_length_c                   10.589(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.636(14)
_cell_angle_gamma                90
_cell_volume                     2655.3(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4394
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      22.19

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      1.486
_exptl_crystal_density_method    NONE
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_F_000             1216
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.150
_shelx_estimated_absorpt_T_min   0.964
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.9650
_exptl_absorpt_correction_T_max  0.9929
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 0
_diffrn_reflns_number            28290
_diffrn_reflns_av_unetI/netI     0.1025
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.997
_diffrn_reflns_theta_max         27.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.893
_diffrn_reflns_point_group_measured_fraction_full 0.933
_reflns_number_total             11438
_reflns_number_gt                6980
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.752
_reflns_Friedel_fraction_max     0.783
_reflns_Friedel_fraction_full    0.863

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0777P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2514 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.2(2)
_refine_ls_number_reflns         11438
_refine_ls_number_parameters     730
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1136
_refine_ls_R_factor_gt           0.0574
_refine_ls_wR_factor_ref         0.1488
_refine_ls_wR_factor_gt          0.1264
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_restrained_S_all      0.945
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Mg1 Mg 0.8459(2) 0.80144(6) 0.46287(18) 0.0242(4) Uani 1 1 d . . . . .
F13 F 0.5089(4) 1.10034(13) 0.5617(4) 0.0525(10) Uani 1 1 d . . . . .
F18 F 1.2073(5) 0.90342(12) 1.2402(4) 0.0536(11) Uani 1 1 d . . . . .
F8 F 1.4931(5) 1.19439(13) 1.1674(5) 0.0737(15) Uani 1 1 d . . . . .
F9 F 1.2273(5) 1.16623(13) 1.2017(4) 0.0611(12) Uani 1 1 d . . . . .
F10 F 1.0595(4) 1.10162(11) 1.0406(3) 0.0427(9) Uani 1 1 d . . . . .
F16 F 1.3893(3) 0.99729(11) 0.9488(3) 0.0342(8) Uani 1 1 d . . . . .
F17 F 1.4350(4) 0.93145(12) 1.1410(4) 0.0517(10) Uani 1 1 d . . . . .
F19 F 0.9351(4) 0.94504(12) 1.1447(4) 0.0497(10) Uani 1 1 d . . . . .
F20 F 0.8877(4) 1.01013(11) 0.9562(3) 0.0393(9) Uani 1 1 d . . . . .
F15 F 0.8871(4) 0.98541(10) 0.6942(3) 0.0351(8) Uani 1 1 d . . . . .
F14 F 0.6059(4) 1.00681(12) 0.5730(4) 0.0458(9) Uani 1 1 d . . . . .
F12 F 0.7000(4) 1.17121(11) 0.6788(4) 0.0496(10) Uani 1 1 d . . . . .
F11 F 0.9803(4) 1.15176(10) 0.7996(4) 0.0413(9) Uani 1 1 d . . . . .
F1 F 1.2017(4) 0.94732(10) 0.7404(3) 0.0354(8) Uani 1 1 d . . . . .
F2 F 1.2891(5) 0.92907(13) 0.5273(4) 0.0538(11) Uani 1 1 d . . . . .
F3 F 1.3012(5) 1.00146(16) 0.3540(4) 0.0713(14) Uani 1 1 d . . . . .
F4 F 1.2178(5) 1.09277(14) 0.3981(4) 0.0558(11) Uani 1 1 d . . . . .
F5 F 1.1452(4) 1.11351(11) 0.6198(3) 0.0401(9) Uani 1 1 d . . . . .
F6 F 1.4256(4) 1.08837(13) 0.8090(4) 0.0457(9) Uani 1 1 d . . . . .
F7 F 1.5886(4) 1.15323(14) 0.9673(4) 0.0617(12) Uani 1 1 d . . . . .
O1 O 0.8513(5) 0.80558(14) 0.6403(4) 0.0356(10) Uani 1 1 d . . . . .
O2 O 0.6500(8) 1.0980(2) 0.3155(7) 0.093(2) Uani 1 1 d . . . . .
N2 N 0.6734(6) 0.74630(14) 0.4135(5) 0.0302(11) Uani 1 1 d . . . . .
N1 N 1.0724(5) 0.77728(17) 0.4762(5) 0.0354(12) Uani 1 1 d . . . . .
N3 N 0.7791(5) 0.87552(15) 0.3951(5) 0.0291(11) Uani 1 1 d . . . . .
C10 C 0.9161(7) 0.90606(19) 0.4366(7) 0.0403(16) Uani 1 1 d . . . . .
H10A H 0.9926 0.8923 0.4005 0.060 Uiso 1 1 calc R U . . .
H10B H 0.8939 0.9392 0.4037 0.060 Uiso 1 1 calc R U . . .
H10C H 0.9510 0.9066 0.5325 0.060 Uiso 1 1 calc R U . . .
N4 N 0.8272(5) 0.79225(14) 0.2475(5) 0.0258(10) Uani 1 1 d . . . . .
C6 C 0.5339(7) 0.7712(2) 0.4073(7) 0.0421(16) Uani 1 1 d . . . . .
H6A H 0.5385 0.7857 0.4928 0.063 Uiso 1 1 calc R U . . .
H6B H 0.5174 0.7967 0.3405 0.063 Uiso 1 1 calc R U . . .
H6C H 0.4528 0.7478 0.3845 0.063 Uiso 1 1 calc R U . . .
C13 C 0.8938(6) 0.83256(18) 0.7604(6) 0.0298(13) Uani 1 1 d . . . . .
H13 H 0.9379 0.8637 0.7412 0.036 Uiso 1 1 calc R U . . .
C14 C 1.0127(7) 0.8057(2) 0.8646(6) 0.0358(14) Uani 1 1 d . . . . .
C15 C 1.0165(8) 0.7549(2) 0.8691(7) 0.0454(17) Uani 1 1 d . . . . .
H15 H 0.9436 0.7365 0.8087 0.054 Uiso 1 1 calc R U . . .
C16 C 1.1287(8) 0.7315(2) 0.9634(7) 0.0475(18) Uani 1 1 d . . . . .
H16 H 1.1298 0.6971 0.9679 0.057 Uiso 1 1 calc R U . . .
C17 C 1.2369(8) 0.7574(2) 1.0493(7) 0.0463(17) Uani 1 1 d . . . . .
H17 H 1.3134 0.7409 1.1112 0.056 Uiso 1 1 calc R U . . .
C2 C 1.0872(8) 0.7260(2) 0.5179(8) 0.0510(19) Uani 1 1 d . . . . .
H2A H 1.0129 0.7065 0.4562 0.076 Uiso 1 1 calc R U . . .
H2B H 1.1856 0.7143 0.5191 0.076 Uiso 1 1 calc R U . . .
H2C H 1.0730 0.7232 0.6059 0.076 Uiso 1 1 calc R U . . .
C19 C 1.1220(7) 0.8304(2) 0.9540(7) 0.0432(17) Uani 1 1 d . . . . .
H19 H 1.1203 0.8649 0.9526 0.052 Uiso 1 1 calc R U . . .
C18 C 1.2348(8) 0.8073(3) 1.0460(7) 0.0507(18) Uani 1 1 d . . . . .
H18 H 1.3091 0.8255 1.1055 0.061 Uiso 1 1 calc R U . . .
C20 C 0.7593(7) 0.8451(2) 0.8057(6) 0.0356(14) Uani 1 1 d . . . . .
C25 C 0.6578(7) 0.8091(2) 0.8139(6) 0.0422(16) Uani 1 1 d . . . . .
H25 H 0.6751 0.7764 0.7944 0.051 Uiso 1 1 calc R U . . .
C24 C 0.5319(7) 0.8212(2) 0.8506(7) 0.0453(17) Uani 1 1 d . . . . .
H24 H 0.4632 0.7967 0.8564 0.054 Uiso 1 1 calc R U . . .
C23 C 0.5059(9) 0.8688(3) 0.8787(8) 0.056(2) Uani 1 1 d . . . . .
H23 H 0.4186 0.8770 0.9023 0.068 Uiso 1 1 calc R U . . .
C22 C 0.6061(9) 0.9045(2) 0.8727(8) 0.0526(19) Uani 1 1 d . . . . .
H22 H 0.5883 0.9371 0.8926 0.063 Uiso 1 1 calc R U . . .
C21 C 0.7339(8) 0.8925(2) 0.8373(7) 0.0446(17) Uani 1 1 d . . . . .
H21 H 0.8038 0.9170 0.8347 0.054 Uiso 1 1 calc R U . . .
C9 C 0.6674(8) 0.8974(2) 0.4512(7) 0.0480(18) Uani 1 1 d . . . . .
H9A H 0.7044 0.8983 0.5470 0.072 Uiso 1 1 calc R U . . .
H9B H 0.6462 0.9305 0.4175 0.072 Uiso 1 1 calc R U . . .
H9C H 0.5771 0.8780 0.4264 0.072 Uiso 1 1 calc R U . . .
C11 C 0.7239(7) 0.87398(19) 0.2496(6) 0.0348(15) Uani 1 1 d . . . . .
H11A H 0.7249 0.9071 0.2142 0.042 Uiso 1 1 calc R U . . .
H11B H 0.6208 0.8624 0.2248 0.042 Uiso 1 1 calc R U . . .
C12 C 0.8177(7) 0.84050(18) 0.1886(6) 0.0302(13) Uani 1 1 d . . . . .
H12A H 0.7730 0.8381 0.0928 0.036 Uiso 1 1 calc R U . . .
H12B H 0.9177 0.8543 0.2032 0.036 Uiso 1 1 calc R U . . .
C4 C 0.9615(7) 0.7660(2) 0.2361(7) 0.0407(16) Uani 1 1 d . . . . .
H4A H 0.9767 0.7721 0.1485 0.049 Uiso 1 1 calc R U . . .
H4B H 0.9477 0.7307 0.2447 0.049 Uiso 1 1 calc R U . . .
C3 C 1.0958(7) 0.7826(2) 0.3414(7) 0.0443(17) Uani 1 1 d . . . . .
H3A H 1.1822 0.7632 0.3362 0.053 Uiso 1 1 calc R U . . .
H3B H 1.1165 0.8170 0.3262 0.053 Uiso 1 1 calc R U . . .
C8 C 0.6919(7) 0.76277(19) 0.1890(6) 0.0367(15) Uani 1 1 d . . . . .
H8A H 0.7017 0.7467 0.1083 0.044 Uiso 1 1 calc R U . . .
H8B H 0.6050 0.7844 0.1647 0.044 Uiso 1 1 calc R U . . .
C7 C 0.6684(7) 0.7244(2) 0.2860(6) 0.0368(15) Uani 1 1 d . . . . .
H7A H 0.5719 0.7085 0.2502 0.044 Uiso 1 1 calc R U . . .
H7B H 0.7459 0.6993 0.2978 0.044 Uiso 1 1 calc R U . . .
C5 C 0.6936(8) 0.7080(2) 0.5164(7) 0.0417(16) Uani 1 1 d . . . . .
H5A H 0.6967 0.7230 0.6009 0.063 Uiso 1 1 calc R U . . .
H5B H 0.6112 0.6851 0.4927 0.063 Uiso 1 1 calc R U . . .
H5C H 0.7860 0.6907 0.5230 0.063 Uiso 1 1 calc R U . . .
C1 C 1.1864(7) 0.8066(3) 0.5708(8) 0.056(2) Uani 1 1 d . . . . .
H1A H 1.1772 0.8407 0.5438 0.084 Uiso 1 1 calc R U . . .
H1B H 1.1719 0.8037 0.6588 0.084 Uiso 1 1 calc R U . . .
H1C H 1.2846 0.7947 0.5720 0.084 Uiso 1 1 calc R U . . .
C41 C 0.6482(6) 1.0891(2) 0.6234(6) 0.0344(14) Uani 1 1 d . . . . .
C42 C 0.7004(7) 1.04237(18) 0.6292(6) 0.0319(14) Uani 1 1 d . . . . .
C43 C 0.8438(6) 1.03265(17) 0.6929(6) 0.0276(13) Uani 1 1 d . . . . .
C38 C 0.9484(6) 1.06662(17) 0.7571(6) 0.0262(13) Uani 1 1 d . . . . .
C44 C 1.1354(6) 1.00631(17) 0.9369(5) 0.0228(12) Uani 1 1 d . . . . .
C49 C 1.0272(7) 0.99118(19) 0.9946(6) 0.0299(13) Uani 1 1 d . . . . .
C48 C 1.0480(7) 0.95722(19) 1.0933(6) 0.0346(15) Uani 1 1 d . . . . .
C47 C 1.1838(8) 0.93646(19) 1.1419(6) 0.0365(16) Uani 1 1 d . . . . .
C35 C 1.4089(8) 1.1606(2) 1.0860(7) 0.0458(19) Uani 1 1 d . . . . .
C36 C 1.2763(9) 1.14745(19) 1.1031(6) 0.0439(18) Uani 1 1 d . . . . .
C37 C 1.1903(7) 1.11366(19) 1.0167(6) 0.0374(15) Uani 1 1 d . . . . .
C32 C 1.2298(6) 1.09249(17) 0.9137(5) 0.0261(12) Uani 1 1 d . . . . .
C45 C 1.2714(7) 0.98493(18) 0.9922(6) 0.0296(13) Uani 1 1 d . . . . .
C46 C 1.2985(7) 0.95087(19) 1.0921(6) 0.0336(14) Uani 1 1 d . . . . .
C40 C 0.7465(7) 1.12489(19) 0.6844(6) 0.0338(14) Uani 1 1 d . . . . .
C39 C 0.8917(7) 1.11340(18) 0.7470(6) 0.0340(14) Uani 1 1 d . . . . .
C26 C 1.1752(6) 1.03236(18) 0.6960(6) 0.0257(12) Uani 1 1 d . . . . .
C27 C 1.2087(6) 0.9862(2) 0.6610(6) 0.0295(13) Uani 1 1 d . . . . .
C28 C 1.2518(7) 0.9754(2) 0.5512(7) 0.0392(16) Uani 1 1 d . . . . .
C29 C 1.2566(8) 1.0112(2) 0.4614(6) 0.0433(17) Uani 1 1 d . . . . .
C30 C 1.2163(8) 1.0572(2) 0.4859(6) 0.0410(16) Uani 1 1 d . . . . .
C31 C 1.1796(6) 1.06662(19) 0.5998(6) 0.0298(13) Uani 1 1 d . . . . .
C33 C 1.3674(7) 1.1072(2) 0.9029(6) 0.0344(14) Uani 1 1 d . . . . .
C34 C 1.4563(7) 1.1404(2) 0.9853(7) 0.0423(17) Uani 1 1 d . . . . .
C51 C 0.6994(10) 1.0369(3) 0.1822(12) 0.093(3) Uani 1 1 d . . . . .
H51A H 0.6755 1.0504 0.0922 0.111 Uiso 1 1 calc R U . . .
H51B H 0.7004 1.0011 0.1768 0.111 Uiso 1 1 calc R U . . .
C50 C 0.5935(10) 1.0533(3) 0.2513(9) 0.071(2) Uani 1 1 d . . . . .
H50A H 0.4959 1.0586 0.1886 0.085 Uiso 1 1 calc R U . . .
H50B H 0.5832 1.0288 0.3165 0.085 Uiso 1 1 calc R U . . .
C52 C 0.8457(11) 1.0558(4) 0.2636(13) 0.099(4) Uani 1 1 d . . . . .
H52A H 0.8936 1.0324 0.3328 0.119 Uiso 1 1 calc R U . . .
H52B H 0.9128 1.0628 0.2084 0.119 Uiso 1 1 calc R U . . .
C53 C 0.8035(12) 1.1015(4) 0.3221(11) 0.090(3) Uani 1 1 d . . . . .
H53A H 0.8625 1.1049 0.4144 0.108 Uiso 1 1 calc R U . . .
H53B H 0.8218 1.1301 0.2723 0.108 Uiso 1 1 calc R U . . .
B1 B 1.1212(7) 1.04948(19) 0.8247(7) 0.0251(14) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Mg1 O1 1.869(4) . ?
Mg1 N2 2.186(5) . ?
Mg1 N3 2.202(4) . ?
Mg1 N1 2.207(5) . ?
Mg1 N4 2.253(5) . ?
F13 C41 1.336(7) . ?
F18 C47 1.356(6) . ?
F8 C35 1.368(7) . ?
F9 C36 1.354(8) . ?
F10 C37 1.366(8) . ?
F16 C45 1.356(7) . ?
F17 C46 1.362(7) . ?
F19 C48 1.361(7) . ?
F20 C49 1.373(7) . ?
F15 C43 1.365(6) . ?
F14 C42 1.352(7) . ?
F12 C40 1.348(6) . ?
F11 C39 1.371(6) . ?
F1 C27 1.376(6) . ?
F2 C28 1.368(7) . ?
F3 C29 1.342(7) . ?
F4 C30 1.356(7) . ?
F5 C31 1.364(6) . ?
F6 C33 1.361(7) . ?
F7 C34 1.359(8) . ?
O1 C13 1.434(7) . ?
O2 C50 1.441(11) . ?
O2 C53 1.435(11) . ?
N2 C7 1.468(7) . ?
N2 C6 1.471(8) . ?
N2 C5 1.493(7) . ?
N1 C2 1.477(8) . ?
N1 C1 1.495(9) . ?
N1 C3 1.509(8) . ?
N3 C9 1.472(8) . ?
N3 C11 1.488(8) . ?
N3 C10 1.506(8) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
N4 C12 1.463(6) . ?
N4 C4 1.492(7) . ?
N4 C8 1.500(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C13 C20 1.513(9) . ?
C13 C14 1.536(9) . ?
C13 H13 1.0000 . ?
C14 C19 1.378(9) . ?
C14 C15 1.404(8) . ?
C15 C16 1.401(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.372(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.375(9) . ?
C17 H17 0.9500 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C19 C18 1.390(10) . ?
C19 H19 0.9500 . ?
C18 H18 0.9500 . ?
C20 C21 1.387(8) . ?
C20 C25 1.398(9) . ?
C25 C24 1.386(9) . ?
C25 H25 0.9500 . ?
C24 C23 1.385(9) . ?
C24 H24 0.9500 . ?
C23 C22 1.377(11) . ?
C23 H23 0.9500 . ?
C22 C21 1.395(10) . ?
C22 H22 0.9500 . ?
C21 H21 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 C12 1.538(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C4 C3 1.516(10) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C8 C7 1.533(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C41 C42 1.377(8) . ?
C41 C40 1.389(9) . ?
C42 C43 1.366(8) . ?
C43 C38 1.398(8) . ?
C38 C39 1.391(7) . ?
C38 B1 1.663(9) . ?
C44 C49 1.387(8) . ?
C44 C45 1.390(8) . ?
C44 B1 1.662(8) . ?
C49 C48 1.378(8) . ?
C48 C47 1.371(9) . ?
C47 C46 1.383(9) . ?
C35 C36 1.361(10) . ?
C35 C34 1.380(10) . ?
C36 C37 1.401(9) . ?
C37 C32 1.375(8) . ?
C32 C33 1.395(8) . ?
C32 B1 1.681(8) . ?
C45 C46 1.387(8) . ?
C40 C39 1.388(9) . ?
C26 C27 1.388(8) . ?
C26 C31 1.398(8) . ?
C26 B1 1.648(9) . ?
C27 C28 1.364(8) . ?
C28 C29 1.381(9) . ?
C29 C30 1.369(9) . ?
C30 C31 1.366(9) . ?
C33 C34 1.383(9) . ?
C51 C50 1.460(12) . ?
C51 C52 1.510(13) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C52 C53 1.505(13) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mg1 N2 95.73(19) . . ?
O1 Mg1 N3 101.45(19) . . ?
N2 Mg1 N3 116.04(19) . . ?
O1 Mg1 N1 101.0(2) . . ?
N2 Mg1 N1 116.79(19) . . ?
N3 Mg1 N1 119.2(2) . . ?
O1 Mg1 N4 175.90(19) . . ?
N2 Mg1 N4 80.17(17) . . ?
N3 Mg1 N4 80.63(17) . . ?
N1 Mg1 N4 80.85(18) . . ?
C13 O1 Mg1 148.0(4) . . ?
C50 O2 C53 108.7(7) . . ?
C7 N2 C6 110.2(5) . . ?
C7 N2 C5 110.2(4) . . ?
C6 N2 C5 107.5(5) . . ?
C7 N2 Mg1 110.1(3) . . ?
C6 N2 Mg1 106.6(3) . . ?
C5 N2 Mg1 112.2(4) . . ?
C2 N1 C1 109.0(5) . . ?
C2 N1 C3 110.5(5) . . ?
C1 N1 C3 108.6(5) . . ?
C2 N1 Mg1 108.7(4) . . ?
C1 N1 Mg1 112.8(4) . . ?
C3 N1 Mg1 107.2(3) . . ?
C9 N3 C11 109.9(5) . . ?
C9 N3 C10 107.7(5) . . ?
C11 N3 C10 110.6(5) . . ?
C9 N3 Mg1 115.0(4) . . ?
C11 N3 Mg1 107.5(3) . . ?
C10 N3 Mg1 106.1(3) . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 N4 C4 111.2(4) . . ?
C12 N4 C8 111.7(4) . . ?
C4 N4 C8 110.5(4) . . ?
C12 N4 Mg1 108.0(3) . . ?
C4 N4 Mg1 107.5(4) . . ?
C8 N4 Mg1 107.8(3) . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O1 C13 C20 110.0(5) . . ?
O1 C13 C14 111.2(4) . . ?
C20 C13 C14 113.2(5) . . ?
O1 C13 H13 107.4 . . ?
C20 C13 H13 107.4 . . ?
C14 C13 H13 107.4 . . ?
C19 C14 C15 117.7(6) . . ?
C19 C14 C13 121.4(5) . . ?
C15 C14 C13 120.9(6) . . ?
C16 C15 C14 119.4(7) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C17 C16 C15 121.1(6) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C16 C17 C18 120.1(7) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
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 . . ?
C14 C19 C18 122.9(6) . . ?
C14 C19 H19 118.6 . . ?
C18 C19 H19 118.6 . . ?
C17 C18 C19 118.7(7) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
C21 C20 C25 119.2(6) . . ?
C21 C20 C13 120.4(5) . . ?
C25 C20 C13 120.3(5) . . ?
C24 C25 C20 120.0(6) . . ?
C24 C25 H25 120.0 . . ?
C20 C25 H25 120.0 . . ?
C23 C24 C25 120.2(7) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C22 C23 C24 120.3(7) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C23 C22 C21 119.8(6) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C20 C21 C22 120.4(6) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C11 C12 111.8(5) . . ?
N3 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
N3 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
N4 C12 C11 110.1(4) . . ?
N4 C12 H12A 109.6 . . ?
C11 C12 H12A 109.6 . . ?
N4 C12 H12B 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.2 . . ?
N4 C4 C3 110.7(5) . . ?
N4 C4 H4A 109.5 . . ?
C3 C4 H4A 109.5 . . ?
N4 C4 H4B 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
N1 C3 C4 111.1(5) . . ?
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 . . ?
N4 C8 C7 111.0(5) . . ?
N4 C8 H8A 109.4 . . ?
C7 C8 H8A 109.4 . . ?
N4 C8 H8B 109.4 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
N2 C7 C8 110.9(4) . . ?
N2 C7 H7A 109.5 . . ?
C8 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
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 . . ?
F13 C41 C42 122.1(5) . . ?
F13 C41 C40 120.5(5) . . ?
C42 C41 C40 117.3(5) . . ?
F14 C42 C43 121.6(5) . . ?
F14 C42 C41 118.4(5) . . ?
C43 C42 C41 120.1(5) . . ?
F15 C43 C42 116.5(5) . . ?
F15 C43 C38 117.7(5) . . ?
C42 C43 C38 125.7(5) . . ?
C39 C38 C43 112.2(5) . . ?
C39 C38 B1 127.6(5) . . ?
C43 C38 B1 120.0(4) . . ?
C49 C44 C45 113.1(5) . . ?
C49 C44 B1 127.1(5) . . ?
C45 C44 B1 119.5(5) . . ?
F20 C49 C48 114.3(5) . . ?
F20 C49 C44 121.0(5) . . ?
C48 C49 C44 124.6(6) . . ?
F19 C48 C47 120.0(5) . . ?
F19 C48 C49 120.3(6) . . ?
C47 C48 C49 119.7(6) . . ?
F18 C47 C48 120.7(6) . . ?
F18 C47 C46 120.2(6) . . ?
C48 C47 C46 119.0(5) . . ?
C36 C35 F8 119.8(7) . . ?
C36 C35 C34 119.7(6) . . ?
F8 C35 C34 120.5(7) . . ?
F9 C36 C35 121.1(6) . . ?
F9 C36 C37 120.0(7) . . ?
C35 C36 C37 118.9(6) . . ?
F10 C37 C32 119.7(5) . . ?
F10 C37 C36 115.7(6) . . ?
C32 C37 C36 124.6(6) . . ?
C37 C32 C33 113.5(5) . . ?
C37 C32 B1 119.4(5) . . ?
C33 C32 B1 126.9(5) . . ?
F16 C45 C46 115.4(5) . . ?
F16 C45 C44 119.9(5) . . ?
C46 C45 C44 124.6(6) . . ?
F17 C46 C47 119.9(5) . . ?
F17 C46 C45 121.2(6) . . ?
C47 C46 C45 118.9(5) . . ?
F12 C40 C39 120.3(5) . . ?
F12 C40 C41 119.0(6) . . ?
C39 C40 C41 120.6(5) . . ?
F11 C39 C40 115.6(5) . . ?
F11 C39 C38 120.4(5) . . ?
C40 C39 C38 124.0(5) . . ?
C27 C26 C31 111.9(5) . . ?
C27 C26 B1 128.9(5) . . ?
C31 C26 B1 119.0(5) . . ?
C28 C27 F1 115.2(5) . . ?
C28 C27 C26 124.8(5) . . ?
F1 C27 C26 120.0(5) . . ?
C27 C28 F2 120.8(6) . . ?
C27 C28 C29 120.2(5) . . ?
F2 C28 C29 119.0(6) . . ?
F3 C29 C30 120.9(6) . . ?
F3 C29 C28 121.0(6) . . ?
C30 C29 C28 118.1(6) . . ?
F4 C30 C29 119.1(6) . . ?
F4 C30 C31 121.3(6) . . ?
C29 C30 C31 119.6(6) . . ?
F5 C31 C30 116.4(5) . . ?
F5 C31 C26 118.3(5) . . ?
C30 C31 C26 125.3(5) . . ?
F6 C33 C34 114.8(6) . . ?
F6 C33 C32 121.1(5) . . ?
C34 C33 C32 124.1(6) . . ?
F7 C34 C35 120.3(6) . . ?
F7 C34 C33 120.5(7) . . ?
C35 C34 C33 119.2(6) . . ?
C50 C51 C52 104.5(9) . . ?
C50 C51 H51A 110.9 . . ?
C52 C51 H51A 110.9 . . ?
C50 C51 H51B 110.9 . . ?
C52 C51 H51B 110.9 . . ?
H51A C51 H51B 108.9 . . ?
O2 C50 C51 106.6(7) . . ?
O2 C50 H50A 110.4 . . ?
C51 C50 H50A 110.4 . . ?
O2 C50 H50B 110.4 . . ?
C51 C50 H50B 110.4 . . ?
H50A C50 H50B 108.6 . . ?
C53 C52 C51 102.8(8) . . ?
C53 C52 H52A 111.2 . . ?
C51 C52 H52A 111.2 . . ?
C53 C52 H52B 111.2 . . ?
C51 C52 H52B 111.2 . . ?
H52A C52 H52B 109.1 . . ?
O2 C53 C52 107.4(7) . . ?
O2 C53 H53A 110.2 . . ?
C52 C53 H53A 110.2 . . ?
O2 C53 H53B 110.2 . . ?
C52 C53 H53B 110.2 . . ?
H53A C53 H53B 108.5 . . ?
C26 B1 C44 113.7(4) . . ?
C26 B1 C38 102.2(5) . . ?
C44 B1 C38 113.1(4) . . ?
C26 B1 C32 112.9(5) . . ?
C44 B1 C32 100.7(4) . . ?
C38 B1 C32 114.8(4) . . ?

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 Mg1 O1 C13 -161.9(7) . . . . ?
N3 Mg1 O1 C13 -43.8(7) . . . . ?
N1 Mg1 O1 C13 79.3(7) . . . . ?
Mg1 O1 C13 C20 119.5(6) . . . . ?
Mg1 O1 C13 C14 -114.2(6) . . . . ?
O1 C13 C14 C19 145.5(6) . . . . ?
C20 C13 C14 C19 -90.0(7) . . . . ?
O1 C13 C14 C15 -32.2(8) . . . . ?
C20 C13 C14 C15 92.3(7) . . . . ?
C19 C14 C15 C16 0.6(10) . . . . ?
C13 C14 C15 C16 178.4(6) . . . . ?
C14 C15 C16 C17 -1.6(11) . . . . ?
C15 C16 C17 C18 1.5(11) . . . . ?
C15 C14 C19 C18 0.6(10) . . . . ?
C13 C14 C19 C18 -177.2(6) . . . . ?
C16 C17 C18 C19 -0.3(11) . . . . ?
C14 C19 C18 C17 -0.7(11) . . . . ?
O1 C13 C20 C21 -128.5(6) . . . . ?
C14 C13 C20 C21 106.3(6) . . . . ?
O1 C13 C20 C25 50.3(7) . . . . ?
C14 C13 C20 C25 -74.9(7) . . . . ?
C21 C20 C25 C24 1.3(10) . . . . ?
C13 C20 C25 C24 -177.5(6) . . . . ?
C20 C25 C24 C23 0.2(10) . . . . ?
C25 C24 C23 C22 -1.1(11) . . . . ?
C24 C23 C22 C21 0.4(12) . . . . ?
C25 C20 C21 C22 -2.0(10) . . . . ?
C13 C20 C21 C22 176.8(6) . . . . ?
C23 C22 C21 C20 1.2(11) . . . . ?
C9 N3 C11 C12 -165.7(5) . . . . ?
C10 N3 C11 C12 75.5(5) . . . . ?
Mg1 N3 C11 C12 -39.9(5) . . . . ?
C4 N4 C12 C11 -155.9(5) . . . . ?
C8 N4 C12 C11 80.1(6) . . . . ?
Mg1 N4 C12 C11 -38.2(5) . . . . ?
N3 C11 C12 N4 54.4(6) . . . . ?
C12 N4 C4 C3 80.3(6) . . . . ?
C8 N4 C4 C3 -155.0(5) . . . . ?
Mg1 N4 C4 C3 -37.6(5) . . . . ?
C2 N1 C3 C4 76.6(6) . . . . ?
C1 N1 C3 C4 -163.9(5) . . . . ?
Mg1 N1 C3 C4 -41.7(5) . . . . ?
N4 C4 C3 N1 55.0(6) . . . . ?
C12 N4 C8 C7 -154.0(5) . . . . ?
C4 N4 C8 C7 81.6(6) . . . . ?
Mg1 N4 C8 C7 -35.5(5) . . . . ?
C6 N2 C7 C8 77.7(6) . . . . ?
C5 N2 C7 C8 -163.9(5) . . . . ?
Mg1 N2 C7 C8 -39.6(6) . . . . ?
N4 C8 C7 N2 51.4(7) . . . . ?
F13 C41 C42 F14 -1.5(9) . . . . ?
C40 C41 C42 F14 178.6(5) . . . . ?
F13 C41 C42 C43 179.7(5) . . . . ?
C40 C41 C42 C43 -0.2(9) . . . . ?
F14 C42 C43 F15 1.4(9) . . . . ?
C41 C42 C43 F15 -179.9(5) . . . . ?
F14 C42 C43 C38 -178.0(5) . . . . ?
C41 C42 C43 C38 0.7(10) . . . . ?
F15 C43 C38 C39 179.0(5) . . . . ?
C42 C43 C38 C39 -1.6(9) . . . . ?
F15 C43 C38 B1 3.3(8) . . . . ?
C42 C43 C38 B1 -177.3(6) . . . . ?
C45 C44 C49 F20 177.2(5) . . . . ?
B1 C44 C49 F20 3.7(8) . . . . ?
C45 C44 C49 C48 -2.2(8) . . . . ?
B1 C44 C49 C48 -175.7(5) . . . . ?
F20 C49 C48 F19 -0.1(8) . . . . ?
C44 C49 C48 F19 179.4(5) . . . . ?
F20 C49 C48 C47 -178.6(5) . . . . ?
C44 C49 C48 C47 0.8(9) . . . . ?
F19 C48 C47 F18 0.6(8) . . . . ?
C49 C48 C47 F18 179.2(5) . . . . ?
F19 C48 C47 C46 -177.3(5) . . . . ?
C49 C48 C47 C46 1.3(8) . . . . ?
F8 C35 C36 F9 -1.8(9) . . . . ?
C34 C35 C36 F9 179.4(5) . . . . ?
F8 C35 C36 C37 178.5(5) . . . . ?
C34 C35 C36 C37 -0.3(9) . . . . ?
F9 C36 C37 F10 -0.6(8) . . . . ?
C35 C36 C37 F10 179.2(5) . . . . ?
F9 C36 C37 C32 179.9(5) . . . . ?
C35 C36 C37 C32 -0.3(9) . . . . ?
F10 C37 C32 C33 -178.4(5) . . . . ?
C36 C37 C32 C33 1.0(8) . . . . ?
F10 C37 C32 B1 -3.9(7) . . . . ?
C36 C37 C32 B1 175.6(5) . . . . ?
C49 C44 C45 F16 -177.9(5) . . . . ?
B1 C44 C45 F16 -3.9(7) . . . . ?
C49 C44 C45 C46 1.7(8) . . . . ?
B1 C44 C45 C46 175.8(5) . . . . ?
F18 C47 C46 F17 0.7(8) . . . . ?
C48 C47 C46 F17 178.6(5) . . . . ?
F18 C47 C46 C45 -179.6(5) . . . . ?
C48 C47 C46 C45 -1.7(8) . . . . ?
F16 C45 C46 F17 -0.4(7) . . . . ?
C44 C45 C46 F17 179.9(5) . . . . ?
F16 C45 C46 C47 179.8(5) . . . . ?
C44 C45 C46 C47 0.1(8) . . . . ?
F13 C41 C40 F12 -1.1(9) . . . . ?
C42 C41 C40 F12 178.8(6) . . . . ?
F13 C41 C40 C39 -179.2(6) . . . . ?
C42 C41 C40 C39 0.8(9) . . . . ?
F12 C40 C39 F11 -0.4(8) . . . . ?
C41 C40 C39 F11 177.6(5) . . . . ?
F12 C40 C39 C38 -179.9(6) . . . . ?
C41 C40 C39 C38 -1.9(10) . . . . ?
C43 C38 C39 F11 -177.3(5) . . . . ?
B1 C38 C39 F11 -2.0(9) . . . . ?
C43 C38 C39 C40 2.2(8) . . . . ?
B1 C38 C39 C40 177.5(6) . . . . ?
C31 C26 C27 C28 4.6(8) . . . . ?
B1 C26 C27 C28 179.5(6) . . . . ?
C31 C26 C27 F1 -176.3(5) . . . . ?
B1 C26 C27 F1 -1.5(9) . . . . ?
F1 C27 C28 F2 -2.0(8) . . . . ?
C26 C27 C28 F2 177.1(5) . . . . ?
F1 C27 C28 C29 177.2(5) . . . . ?
C26 C27 C28 C29 -3.7(10) . . . . ?
C27 C28 C29 F3 178.8(6) . . . . ?
F2 C28 C29 F3 -1.9(9) . . . . ?
C27 C28 C29 C30 -0.4(10) . . . . ?
F2 C28 C29 C30 178.8(6) . . . . ?
F3 C29 C30 F4 1.8(10) . . . . ?
C28 C29 C30 F4 -178.9(6) . . . . ?
F3 C29 C30 C31 -176.2(6) . . . . ?
C28 C29 C30 C31 3.0(10) . . . . ?
F4 C30 C31 F5 -0.1(9) . . . . ?
C29 C30 C31 F5 177.9(6) . . . . ?
F4 C30 C31 C26 -179.9(5) . . . . ?
C29 C30 C31 C26 -1.9(10) . . . . ?
C27 C26 C31 F5 178.4(5) . . . . ?
B1 C26 C31 F5 2.9(8) . . . . ?
C27 C26 C31 C30 -1.8(9) . . . . ?
B1 C26 C31 C30 -177.2(6) . . . . ?
C37 C32 C33 F6 177.6(5) . . . . ?
B1 C32 C33 F6 3.6(8) . . . . ?
C37 C32 C33 C34 -1.2(8) . . . . ?
B1 C32 C33 C34 -175.2(5) . . . . ?
C36 C35 C34 F7 -179.9(5) . . . . ?
F8 C35 C34 F7 1.3(9) . . . . ?
C36 C35 C34 C33 0.2(9) . . . . ?
F8 C35 C34 C33 -178.6(5) . . . . ?
F6 C33 C34 F7 1.9(8) . . . . ?
C32 C33 C34 F7 -179.3(5) . . . . ?
F6 C33 C34 C35 -178.3(5) . . . . ?
C32 C33 C34 C35 0.6(9) . . . . ?
C53 O2 C50 C51 -17.7(10) . . . . ?
C52 C51 C50 O2 30.1(11) . . . . ?
C50 C51 C52 C53 -30.4(11) . . . . ?
C50 O2 C53 C52 -2.2(11) . . . . ?
C51 C52 C53 O2 20.2(12) . . . . ?
C27 C26 B1 C44 10.5(8) . . . . ?
C31 C26 B1 C44 -174.9(5) . . . . ?
C27 C26 B1 C38 -111.7(6) . . . . ?
C31 C26 B1 C38 62.8(6) . . . . ?
C27 C26 B1 C32 124.5(6) . . . . ?
C31 C26 B1 C32 -61.0(7) . . . . ?
C49 C44 B1 C26 -129.4(6) . . . . ?
C45 C44 B1 C26 57.5(7) . . . . ?
C49 C44 B1 C38 -13.4(8) . . . . ?
C45 C44 B1 C38 173.5(5) . . . . ?
C49 C44 B1 C32 109.6(6) . . . . ?
C45 C44 B1 C32 -63.5(6) . . . . ?
C39 C38 B1 C26 -110.6(6) . . . . ?
C43 C38 B1 C26 64.4(6) . . . . ?
C39 C38 B1 C44 126.8(6) . . . . ?
C43 C38 B1 C44 -58.3(7) . . . . ?
C39 C38 B1 C32 11.9(8) . . . . ?
C43 C38 B1 C32 -173.1(5) . . . . ?
C37 C32 B1 C26 173.8(5) . . . . ?
C33 C32 B1 C26 -12.5(7) . . . . ?
C37 C32 B1 C44 -64.6(6) . . . . ?
C33 C32 B1 C44 109.1(6) . . . . ?
C37 C32 B1 C38 57.2(7) . . . . ?
C33 C32 B1 C38 -129.0(6) . . . . ?

_refine_diff_density_max         0.283
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.060

_shelxl_version_number           2014-3

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound2
_database_code_depnum_ccdc_archive 'CCDC 1837174'
_audit_update_record             
;
2018-04-16 deposited with the CCDC.
2018-05-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H78 Mg2 N8 O4, 2(C24 B F20)'
_chemical_formula_sum            'C82 H78 B2 F40 Mg2 N8 O4'
_chemical_formula_weight         2069.76

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'
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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.2624(4)
_cell_length_b                   22.4720(7)
_cell_length_c                   15.7828(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.5050(10)
_cell_angle_gamma                90
_cell_volume                     4345.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4029
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      22.33

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_F_000             2104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.169
_shelx_estimated_absorpt_T_min   0.975
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.975
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker KAPPA APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 0
_diffrn_reflns_number            36677
_diffrn_reflns_av_unetI/netI     0.1366
_diffrn_reflns_av_R_equivalents  0.1046
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.060
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8543
_reflns_number_gt                3815
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0250P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8543
_refine_ls_number_parameters     622
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1286
_refine_ls_R_factor_gt           0.0440
_refine_ls_wR_factor_ref         0.0853
_refine_ls_wR_factor_gt          0.0699
_refine_ls_goodness_of_fit_ref   0.805
_refine_ls_restrained_S_all      0.806
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.6210(2) 0.93280(12) 0.29928(18) 0.0328(7) Uani 1 1 d . . . . .
H1A H 0.6769 0.9355 0.3463 0.039 Uiso 1 1 calc R U . . .
H1B H 0.5680 0.9016 0.3138 0.039 Uiso 1 1 calc R U . . .
C2 C 0.5624(2) 0.99190(12) 0.28943(18) 0.0358(8) Uani 1 1 d . . . . .
H2A H 0.5279 1.0022 0.3431 0.043 Uiso 1 1 calc R U . . .
H2B H 0.6156 1.0235 0.2771 0.043 Uiso 1 1 calc R U . . .
C3 C 0.6886(2) 0.85045(11) 0.21385(18) 0.0329(7) Uani 1 1 d . . . . .
H3A H 0.7081 0.8342 0.2708 0.039 Uiso 1 1 calc R U . . .
H3B H 0.7495 0.8418 0.1766 0.039 Uiso 1 1 calc R U . . .
C4 C 0.5869(2) 0.82033(12) 0.17903(18) 0.0336(8) Uani 1 1 d . . . . .
H4A H 0.6026 0.7777 0.1693 0.040 Uiso 1 1 calc R U . . .
H4B H 0.5298 0.8228 0.2213 0.040 Uiso 1 1 calc R U . . .
C5 C 0.7794(2) 0.94719(12) 0.21142(19) 0.0360(8) Uani 1 1 d . . . . .
H5A H 0.7664 0.9905 0.2168 0.043 Uiso 1 1 calc R U . . .
H5B H 0.8037 0.9399 0.1533 0.043 Uiso 1 1 calc R U . . .
C6 C 0.8721(2) 0.93034(13) 0.2735(2) 0.0436(9) Uani 1 1 d . . . . .
H6A H 0.8475 0.9338 0.3322 0.052 Uiso 1 1 calc R U . . .
H6B H 0.8933 0.8884 0.2639 0.052 Uiso 1 1 calc R U . . .
C7 C 0.4472(2) 1.05011(12) 0.19124(19) 0.0458(9) Uani 1 1 d . . . . .
H7A H 0.5119 1.0705 0.1714 0.069 Uiso 1 1 calc R U . . .
H7B H 0.3915 1.0478 0.1449 0.069 Uiso 1 1 calc R U . . .
H7C H 0.4182 1.0723 0.2388 0.069 Uiso 1 1 calc R U . . .
C8 C 0.3790(2) 0.95893(13) 0.24925(19) 0.0457(9) Uani 1 1 d . . . . .
H8A H 0.3235 0.9571 0.2027 0.068 Uiso 1 1 calc R U . . .
H8B H 0.3977 0.9185 0.2680 0.068 Uiso 1 1 calc R U . . .
H8C H 0.3503 0.9814 0.2967 0.068 Uiso 1 1 calc R U . . .
C9 C 0.4403(2) 0.81965(12) 0.0738(2) 0.0472(9) Uani 1 1 d . . . . .
H9A H 0.4117 0.8372 0.0206 0.071 Uiso 1 1 calc R U . . .
H9B H 0.4508 0.7768 0.0661 0.071 Uiso 1 1 calc R U . . .
H9C H 0.3884 0.8263 0.1183 0.071 Uiso 1 1 calc R U . . .
C10 C 0.6228(2) 0.83711(13) 0.03027(18) 0.0443(8) Uani 1 1 d . . . . .
H10A H 0.6933 0.8555 0.0459 0.066 Uiso 1 1 calc R U . . .
H10B H 0.6326 0.7942 0.0225 0.066 Uiso 1 1 calc R U . . .
H10C H 0.5933 0.8547 -0.0227 0.066 Uiso 1 1 calc R U . . .
C11 C 1.0216(2) 0.95738(14) 0.1850(2) 0.0581(10) Uani 1 1 d . . . . .
H11A H 1.0839 0.9844 0.1815 0.087 Uiso 1 1 calc R U . . .
H11B H 1.0475 0.9161 0.1848 0.087 Uiso 1 1 calc R U . . .
H11C H 0.9708 0.9639 0.1363 0.087 Uiso 1 1 calc R U . . .
C12 C 1.0431(2) 0.96250(15) 0.3360(2) 0.0636(11) Uani 1 1 d . . . . .
H12A H 1.1060 0.9885 0.3286 0.095 Uiso 1 1 calc R U . . .
H12B H 1.0071 0.9737 0.3879 0.095 Uiso 1 1 calc R U . . .
H12C H 1.0677 0.9211 0.3403 0.095 Uiso 1 1 calc R U . . .
C13 C 0.6624(2) 1.02993(13) 0.0022(2) 0.0316(7) Uani 1 1 d . . . . .
C14 C 0.7713(2) 1.05794(13) -0.0110(2) 0.0470(9) Uani 1 1 d . U . . .
H14A H 0.8160 1.0294 -0.0424 0.056 Uiso 1 1 calc R U . . .
H14B H 0.7597 1.0934 -0.0475 0.056 Uiso 1 1 calc R U . . .
C15 C 0.8351(3) 1.07645(15) 0.0673(2) 0.0612(10) Uani 1 1 d . U . . .
H15A H 0.9017 1.0976 0.0507 0.073 Uiso 1 1 calc R U . . .
H15B H 0.8583 1.0404 0.0994 0.073 Uiso 1 1 calc R U . . .
C16 C 0.7723(3) 1.11604(15) 0.1240(2) 0.0615(11) Uani 1 1 d . . . . .
H16A H 0.7050 1.0951 0.1397 0.074 Uiso 1 1 calc R U . . .
H16B H 0.7500 1.1523 0.0921 0.074 Uiso 1 1 calc R U . . .
C17 C 0.8378(3) 1.13478(17) 0.2065(2) 0.0905(14) Uani 1 1 d . . . . .
H17A H 0.7924 1.1605 0.2406 0.136 Uiso 1 1 calc R U . . .
H17B H 0.8587 1.0992 0.2393 0.136 Uiso 1 1 calc R U . . .
H17C H 0.9037 1.1564 0.1916 0.136 Uiso 1 1 calc R U . . .
C18 C 1.1149(2) 0.68312(11) 0.01199(18) 0.0279(7) Uani 1 1 d . . . . .
C19 C 1.1649(3) 0.63915(13) 0.06189(19) 0.0367(8) Uani 1 1 d . U . . .
C20 C 1.2706(3) 0.61961(14) 0.0548(2) 0.0463(9) Uani 1 1 d . . . . .
C21 C 1.3323(3) 0.64313(16) -0.0059(2) 0.0477(9) Uani 1 1 d . . . . .
C22 C 1.2890(2) 0.68635(15) -0.0576(2) 0.0422(8) Uani 1 1 d . . . . .
C23 C 1.1832(2) 0.70513(12) -0.0476(2) 0.0338(8) Uani 1 1 d . . . . .
C24 C 0.8975(2) 0.65932(12) 0.03709(17) 0.0282(7) Uani 1 1 d . . . . .
C25 C 0.8996(2) 0.60240(13) 0.00609(19) 0.0367(8) Uani 1 1 d . . . . .
C26 C 0.8129(3) 0.56360(13) 0.0065(2) 0.0431(9) Uani 1 1 d . . . . .
C27 C 0.7165(3) 0.58179(15) 0.0375(2) 0.0465(9) Uani 1 1 d . . . . .
C28 C 0.7074(3) 0.63887(15) 0.0670(2) 0.0433(9) Uani 1 1 d . . . . .
C29 C 0.7969(2) 0.67534(13) 0.06687(19) 0.0353(8) Uani 1 1 d . . . . .
C30 C 0.9457(2) 0.76032(11) -0.02860(18) 0.0257(7) Uani 1 1 d . . . . .
C31 C 0.9117(2) 0.81747(12) -0.01056(19) 0.0294(7) Uani 1 1 d . . . . .
C32 C 0.8665(2) 0.85624(12) -0.0702(2) 0.0334(8) Uani 1 1 d . . . . .
C33 C 0.8505(2) 0.83870(14) -0.1524(2) 0.0387(8) Uani 1 1 d . . . . .
C34 C 0.8804(2) 0.78205(13) -0.1745(2) 0.0329(7) Uani 1 1 d . . . . .
C35 C 0.9251(2) 0.74541(12) -0.11255(19) 0.0279(7) Uani 1 1 d . . . . .
C36 C 1.0261(2) 0.73538(11) 0.13416(18) 0.0268(7) Uani 1 1 d . . . . .
C37 C 1.1033(2) 0.78092(12) 0.1456(2) 0.0317(7) Uani 1 1 d . . . . .
C38 C 1.1450(2) 0.80043(13) 0.2223(2) 0.0369(8) Uani 1 1 d . . . . .
C39 C 1.1114(3) 0.77486(14) 0.2949(2) 0.0421(9) Uani 1 1 d . . . . .
C40 C 1.0368(2) 0.72944(14) 0.2885(2) 0.0373(8) Uani 1 1 d . . . . .
C41 C 0.9966(2) 0.71104(12) 0.2102(2) 0.0301(7) Uani 1 1 d . . . . .
N1 N 0.67379(17) 0.91623(10) 0.22019(14) 0.0300(6) Uani 1 1 d . . . . .
N2 N 0.47757(17) 0.98880(10) 0.21968(14) 0.0324(6) Uani 1 1 d . . . . .
N3 N 0.54562(18) 0.84761(9) 0.09867(15) 0.0308(6) Uani 1 1 d . . . . .
N4 N 0.96608(19) 0.96880(10) 0.26317(18) 0.0415(7) Uani 1 1 d . . . . .
O1 O 0.65530(15) 0.99066(9) 0.05825(13) 0.0430(6) Uani 1 1 d . . . . .
O2 O 0.41595(16) 0.95246(8) 0.04407(13) 0.0457(6) Uani 1 1 d . . . . .
B1 B 0.9951(3) 0.70962(13) 0.0383(2) 0.0290(8) Uani 1 1 d . . . . .
F1 F 1.10736(14) 0.61314(7) 0.12336(11) 0.0486(5) Uani 1 1 d . U . . .
F2 F 1.31086(14) 0.57710(8) 0.10798(12) 0.0672(6) Uani 1 1 d . . . . .
F3 F 1.43517(14) 0.62442(9) -0.01506(13) 0.0766(7) Uani 1 1 d . . . . .
F4 F 1.34900(13) 0.71041(8) -0.11825(13) 0.0618(6) Uani 1 1 d . . . . .
F5 F 1.14940(12) 0.74866(7) -0.10208(10) 0.0427(5) Uani 1 1 d . . . . .
F6 F 0.99111(14) 0.58059(6) -0.02858(10) 0.0464(5) Uani 1 1 d . . . . .
F7 F 0.82350(15) 0.50795(7) -0.02350(12) 0.0670(6) Uani 1 1 d . . . . .
F8 F 0.63122(14) 0.54370(8) 0.03874(12) 0.0708(6) Uani 1 1 d . . . . .
F9 F 0.61237(14) 0.65831(8) 0.09662(12) 0.0623(6) Uani 1 1 d . . . . .
F10 F 0.78344(11) 0.73038(7) 0.09953(10) 0.0428(5) Uani 1 1 d . . . . .
F11 F 0.92054(12) 0.83942(6) 0.06970(10) 0.0400(4) Uani 1 1 d . . . . .
F12 F 0.83724(13) 0.91180(7) -0.04678(11) 0.0527(5) Uani 1 1 d . . . . .
F13 F 0.80620(13) 0.87587(7) -0.21067(11) 0.0573(5) Uani 1 1 d . . . . .
F14 F 0.86658(12) 0.76416(7) -0.25530(11) 0.0464(5) Uani 1 1 d . . . . .
F15 F 0.95185(11) 0.68983(6) -0.13918(9) 0.0357(4) Uani 1 1 d . . . . .
F16 F 1.14220(12) 0.80742(6) 0.07583(11) 0.0400(4) Uani 1 1 d . . . . .
F17 F 1.22011(13) 0.84452(7) 0.22639(11) 0.0536(5) Uani 1 1 d . . . . .
F18 F 1.15200(14) 0.79298(8) 0.37133(12) 0.0611(6) Uani 1 1 d . . . . .
F19 F 1.00496(14) 0.70188(7) 0.35953(11) 0.0528(5) Uani 1 1 d . . . . .
F20 F 0.92553(12) 0.66500(7) 0.21274(10) 0.0404(4) Uani 1 1 d . . . . .
Mg1 Mg 0.54751(7) 0.94319(4) 0.11502(6) 0.0319(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.479(3) . ?
C1 C2 1.515(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N2 1.482(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N1 1.493(3) . ?
C3 C4 1.501(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N3 1.478(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 N1 1.482(3) . ?
C5 C6 1.516(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N4 1.455(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 N2 1.491(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N2 1.476(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 N3 1.474(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 N3 1.485(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 N4 1.457(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 N4 1.462(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 O2 1.245(3) 3_675 ?
C13 O1 1.256(3) . ?
C13 C14 1.499(4) . ?
C14 C15 1.492(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.498(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.559(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C23 1.378(4) . ?
C18 C19 1.389(4) . ?
C18 B1 1.655(4) . ?
C19 F1 1.356(3) . ?
C19 C20 1.378(4) . ?
C20 F2 1.351(3) . ?
C20 C21 1.354(4) . ?
C21 F3 1.343(3) . ?
C21 C22 1.362(4) . ?
C22 F4 1.346(3) . ?
C22 C23 1.380(4) . ?
C23 F5 1.355(3) . ?
C24 C25 1.370(4) . ?
C24 C29 1.387(4) . ?
C24 B1 1.646(4) . ?
C25 F6 1.361(3) . ?
C25 C26 1.375(4) . ?
C26 F7 1.346(3) . ?
C26 C27 1.362(4) . ?
C27 F8 1.352(3) . ?
C27 C28 1.371(4) . ?
C28 F9 1.347(3) . ?
C28 C29 1.370(4) . ?
C29 F10 1.353(3) . ?
C30 C35 1.379(3) . ?
C30 C31 1.383(3) . ?
C30 B1 1.651(4) . ?
C31 F11 1.359(3) . ?
C31 C32 1.381(4) . ?
C32 F12 1.355(3) . ?
C32 C33 1.361(4) . ?
C33 F13 1.340(3) . ?
C33 C34 1.374(4) . ?
C34 F14 1.341(3) . ?
C34 C35 1.373(4) . ?
C35 F15 1.363(3) . ?
C36 C41 1.380(4) . ?
C36 C37 1.401(4) . ?
C36 B1 1.648(4) . ?
C37 F16 1.357(3) . ?
C37 C38 1.365(4) . ?
C38 F17 1.352(3) . ?
C38 C39 1.361(4) . ?
C39 F18 1.348(3) . ?
C39 C40 1.372(4) . ?
C40 F19 1.353(3) . ?
C40 C41 1.375(4) . ?
C41 F20 1.355(3) . ?
N1 Mg1 2.301(2) . ?
N2 Mg1 2.154(2) . ?
N3 Mg1 2.163(2) . ?
O1 Mg1 1.947(2) . ?
O2 C13 1.245(3) 3_675 ?
O2 Mg1 1.934(2) . ?

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 C2 110.9(2) . . ?
N1 C1 H1A 109.4 . . ?
C2 C1 H1A 109.4 . . ?
N1 C1 H1B 109.4 . . ?
C2 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
N2 C2 C1 110.4(2) . . ?
N2 C2 H2A 109.6 . . ?
C1 C2 H2A 109.6 . . ?
N2 C2 H2B 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
N1 C3 C4 111.7(2) . . ?
N1 C3 H3A 109.3 . . ?
C4 C3 H3A 109.3 . . ?
N1 C3 H3B 109.3 . . ?
C4 C3 H3B 109.3 . . ?
H3A C3 H3B 107.9 . . ?
N3 C4 C3 112.0(2) . . ?
N3 C4 H4A 109.2 . . ?
C3 C4 H4A 109.2 . . ?
N3 C4 H4B 109.2 . . ?
C3 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
N1 C5 C6 117.2(2) . . ?
N1 C5 H5A 108.0 . . ?
C6 C5 H5A 108.0 . . ?
N1 C5 H5B 108.0 . . ?
C6 C5 H5B 108.0 . . ?
H5A C5 H5B 107.3 . . ?
N4 C6 C5 110.8(2) . . ?
N4 C6 H6A 109.5 . . ?
C5 C6 H6A 109.5 . . ?
N4 C6 H6B 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N4 C11 H11A 109.5 . . ?
N4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O2 C13 O1 124.1(3) 3_675 . ?
O2 C13 C14 117.0(3) 3_675 . ?
O1 C13 C14 118.8(3) . . ?
C15 C14 C13 116.1(3) . . ?
C15 C14 H14A 108.3 . . ?
C13 C14 H14A 108.3 . . ?
C15 C14 H14B 108.3 . . ?
C13 C14 H14B 108.3 . . ?
H14A C14 H14B 107.4 . . ?
C14 C15 C16 113.3(3) . . ?
C14 C15 H15A 108.9 . . ?
C16 C15 H15A 108.9 . . ?
C14 C15 H15B 108.9 . . ?
C16 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
C15 C16 C17 113.6(3) . . ?
C15 C16 H16A 108.9 . . ?
C17 C16 H16A 108.9 . . ?
C15 C16 H16B 108.9 . . ?
C17 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 112.1(3) . . ?
C23 C18 B1 127.9(3) . . ?
C19 C18 B1 119.2(3) . . ?
F1 C19 C20 116.2(3) . . ?
F1 C19 C18 118.8(3) . . ?
C20 C19 C18 125.0(3) . . ?
F2 C20 C21 121.0(3) . . ?
F2 C20 C19 119.6(3) . . ?
C21 C20 C19 119.4(3) . . ?
F3 C21 C20 120.7(3) . . ?
F3 C21 C22 120.2(4) . . ?
C20 C21 C22 119.1(3) . . ?
F4 C22 C21 120.1(3) . . ?
F4 C22 C23 120.3(3) . . ?
C21 C22 C23 119.6(3) . . ?
F5 C23 C18 120.9(3) . . ?
F5 C23 C22 114.3(3) . . ?
C18 C23 C22 124.8(3) . . ?
C25 C24 C29 113.2(3) . . ?
C25 C24 B1 128.3(3) . . ?
C29 C24 B1 118.3(2) . . ?
F6 C25 C24 120.6(3) . . ?
F6 C25 C26 115.1(3) . . ?
C24 C25 C26 124.3(3) . . ?
F7 C26 C27 120.2(3) . . ?
F7 C26 C25 120.1(3) . . ?
C27 C26 C25 119.7(3) . . ?
F8 C27 C26 120.0(3) . . ?
F8 C27 C28 120.8(3) . . ?
C26 C27 C28 119.2(3) . . ?
F9 C28 C29 120.8(3) . . ?
F9 C28 C27 120.4(3) . . ?
C29 C28 C27 118.8(3) . . ?
F10 C29 C28 115.8(3) . . ?
F10 C29 C24 119.5(2) . . ?
C28 C29 C24 124.7(3) . . ?
C35 C30 C31 112.3(2) . . ?
C35 C30 B1 119.6(2) . . ?
C31 C30 B1 127.9(3) . . ?
F11 C31 C32 114.8(3) . . ?
F11 C31 C30 121.1(3) . . ?
C32 C31 C30 124.1(3) . . ?
F12 C32 C33 119.9(3) . . ?
F12 C32 C31 119.9(3) . . ?
C33 C32 C31 120.2(3) . . ?
F13 C33 C32 120.7(3) . . ?
F13 C33 C34 120.5(3) . . ?
C32 C33 C34 118.8(3) . . ?
F14 C34 C35 121.8(3) . . ?
F14 C34 C33 119.7(3) . . ?
C35 C34 C33 118.5(3) . . ?
F15 C35 C34 115.1(3) . . ?
F15 C35 C30 118.8(2) . . ?
C34 C35 C30 126.1(3) . . ?
C41 C36 C37 112.2(3) . . ?
C41 C36 B1 126.8(3) . . ?
C37 C36 B1 120.2(3) . . ?
F16 C37 C38 116.6(3) . . ?
F16 C37 C36 118.4(3) . . ?
C38 C37 C36 125.1(3) . . ?
F17 C38 C39 120.0(3) . . ?
F17 C38 C37 120.4(3) . . ?
C39 C38 C37 119.7(3) . . ?
F18 C39 C38 120.8(3) . . ?
F18 C39 C40 120.6(3) . . ?
C38 C39 C40 118.6(3) . . ?
F19 C40 C39 119.7(3) . . ?
F19 C40 C41 120.2(3) . . ?
C39 C40 C41 120.1(3) . . ?
F20 C41 C40 114.1(3) . . ?
F20 C41 C36 121.5(3) . . ?
C40 C41 C36 124.4(3) . . ?
C1 N1 C5 112.2(2) . . ?
C1 N1 C3 111.4(2) . . ?
C5 N1 C3 110.5(2) . . ?
C1 N1 Mg1 103.69(16) . . ?
C5 N1 Mg1 111.86(16) . . ?
C3 N1 Mg1 106.98(15) . . ?
C8 N2 C2 110.1(2) . . ?
C8 N2 C7 108.5(2) . . ?
C2 N2 C7 109.8(2) . . ?
C8 N2 Mg1 112.65(17) . . ?
C2 N2 Mg1 107.58(16) . . ?
C7 N2 Mg1 108.15(17) . . ?
C9 N3 C4 108.4(2) . . ?
C9 N3 C10 108.5(2) . . ?
C4 N3 C10 110.7(2) . . ?
C9 N3 Mg1 117.37(16) . . ?
C4 N3 Mg1 107.93(16) . . ?
C10 N3 Mg1 103.93(16) . . ?
C6 N4 C11 113.0(2) . . ?
C6 N4 C12 110.0(2) . . ?
C11 N4 C12 109.8(2) . . ?
C13 O1 Mg1 141.1(2) . . ?
C13 O2 Mg1 167.4(2) 3_675 . ?
C24 B1 C36 113.0(2) . . ?
C24 B1 C30 102.7(2) . . ?
C36 B1 C30 114.1(2) . . ?
C24 B1 C18 113.8(2) . . ?
C36 B1 C18 100.7(2) . . ?
C30 B1 C18 113.1(2) . . ?
O2 Mg1 O1 103.90(9) . . ?
O2 Mg1 N2 92.45(9) . . ?
O1 Mg1 N2 113.15(9) . . ?
O2 Mg1 N3 91.93(9) . . ?
O1 Mg1 N3 119.54(10) . . ?
N2 Mg1 N3 124.16(10) . . ?
O2 Mg1 N1 164.54(9) . . ?
O1 Mg1 N1 91.56(8) . . ?
N2 Mg1 N1 81.37(9) . . ?
N3 Mg1 N1 80.10(8) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1B F15 0.99 2.62 3.607(3) 171.9 4_576
C3 H3A F4 0.99 2.61 3.508(3) 151.6 4_576
C4 H4B F15 0.99 2.45 3.383(3) 155.9 4_576
C7 H7C F1 0.98 2.40 3.345(3) 163.0 2_655
C10 H10B F10 0.98 2.60 3.262(3) 125.0 .
C10 H10C F19 0.98 2.46 3.127(3) 124.7 4_575
C12 H12A F2 0.98 2.43 3.238(3) 139.2 2_755
C12 H12B F8 0.98 2.62 3.489(4) 147.9 2_655
C14 H14B F16 0.99 2.58 3.380(3) 137.8 3_775

_refine_diff_density_max         0.384
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.050

_shelxl_version_number           2014-3

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound1
_database_code_depnum_ccdc_archive 'CCDC 1837175'
_audit_update_record             
;
2018-04-16 deposited with the CCDC.
2018-05-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 B F20, C16 H39 Mg N4'
_chemical_formula_sum            'C40 H39 B F20 Mg N4'
_chemical_formula_weight         990.87

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'
N N 0.0061 0.0033 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.305(3)
_cell_length_b                   12.709(3)
_cell_length_c                   15.464(3)
_cell_angle_alpha                69.721(8)
_cell_angle_beta                 70.140(8)
_cell_angle_gamma                83.743(8)
_cell_volume                     2133.4(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9895
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      28.02

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      1.543
_exptl_crystal_density_method    NONE
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_F_000             1008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.165
_shelx_estimated_absorpt_T_min   0.968
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9685
_exptl_absorpt_correction_T_max  0.9936
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 0
_diffrn_reflns_number            33368
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.215
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             8295
_reflns_number_gt                6433
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0398P)²+0.9096P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8295
_refine_ls_number_parameters     595
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0354
_refine_ls_wR_factor_ref         0.0950
_refine_ls_wR_factor_gt          0.0848
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.70069(18) -0.31054(18) 0.42981(13) 0.0429(5) Uani 1 1 d . . . . .
H1A H 0.7355 -0.2819 0.4665 0.052 Uiso 1 1 calc R U . . .
H1B H 0.6772 -0.3897 0.4682 0.052 Uiso 1 1 calc R U . . .
C2 C 0.59585(17) -0.24238(18) 0.41672(14) 0.0436(5) Uani 1 1 d . . . . .
H2A H 0.5546 -0.2778 0.3888 0.052 Uiso 1 1 calc R U . . .
H2B H 0.5427 -0.2415 0.4810 0.052 Uiso 1 1 calc R U . . .
C3 C 0.52898(18) -0.0715(2) 0.32260(16) 0.0533(6) Uani 1 1 d . . . . .
H3A H 0.5502 0.0057 0.2795 0.080 Uiso 1 1 calc R U . . .
H3B H 0.5065 -0.1127 0.2881 0.080 Uiso 1 1 calc R U . . .
H3C H 0.4640 -0.0709 0.3806 0.080 Uiso 1 1 calc R U . . .
C4 C 0.65909(19) -0.0627(2) 0.40411(16) 0.0504(5) Uani 1 1 d . . . . .
H4A H 0.7253 -0.0979 0.4245 0.076 Uiso 1 1 calc R U . . .
H4B H 0.6794 0.0147 0.3608 0.076 Uiso 1 1 calc R U . . .
H4C H 0.5932 -0.0624 0.4616 0.076 Uiso 1 1 calc R U . . .
C5 C 0.90428(19) -0.32389(19) 0.34315(15) 0.0469(5) Uani 1 1 d . . . . .
H5A H 0.9552 -0.3509 0.2902 0.056 Uiso 1 1 calc R U . . .
H5B H 0.9006 -0.3826 0.4061 0.056 Uiso 1 1 calc R U . . .
C6 C 0.95409(18) -0.2182(2) 0.33725(14) 0.0486(6) Uani 1 1 d . . . . .
H6A H 0.9093 -0.1970 0.3953 0.058 Uiso 1 1 calc R U . . .
H6B H 1.0348 -0.2314 0.3373 0.058 Uiso 1 1 calc R U . . .
C7 C 1.04553(18) -0.1382(2) 0.16231(16) 0.0549(6) Uani 1 1 d . . . . .
H7A H 1.0360 -0.2101 0.1554 0.082 Uiso 1 1 calc R U . . .
H7B H 1.0424 -0.0769 0.1036 0.082 Uiso 1 1 calc R U . . .
H7C H 1.1203 -0.1362 0.1712 0.082 Uiso 1 1 calc R U . . .
C8 C 0.9682(2) -0.0162(2) 0.2566(2) 0.0629(7) Uani 1 1 d . . . . .
H8A H 0.9067 -0.0060 0.3131 0.094 Uiso 1 1 calc R U . . .
H8B H 1.0433 -0.0148 0.2650 0.094 Uiso 1 1 calc R U . . .
H8C H 0.9654 0.0445 0.1974 0.094 Uiso 1 1 calc R U . . .
C9 C 0.7578(2) -0.38702(16) 0.29737(15) 0.0480(5) Uani 1 1 d . . . . .
H9A H 0.6729 -0.3898 0.3132 0.058 Uiso 1 1 calc R U . . .
H9B H 0.7834 -0.4625 0.3298 0.058 Uiso 1 1 calc R U . . .
C10 C 0.8149(2) -0.35553(17) 0.18836(15) 0.0480(5) Uani 1 1 d . . . . .
H10A H 0.8997 -0.3615 0.1732 0.058 Uiso 1 1 calc R U . . .
H10B H 0.7896 -0.4087 0.1648 0.058 Uiso 1 1 calc R U . . .
C11 C 0.86633(19) -0.2029(2) 0.03625(14) 0.0509(6) Uani 1 1 d . . . . .
H11A H 0.8469 -0.1264 0.0022 0.076 Uiso 1 1 calc R U . . .
H11B H 0.9457 -0.2042 0.0372 0.076 Uiso 1 1 calc R U . . .
H11C H 0.8596 -0.2531 0.0023 0.076 Uiso 1 1 calc R U . . .
C12 C 0.66754(18) -0.23767(18) 0.13290(15) 0.0423(5) Uani 1 1 d . . . . .
H12A H 0.6494 -0.1607 0.0988 0.064 Uiso 1 1 calc R U . . .
H12B H 0.6624 -0.2869 0.0976 0.064 Uiso 1 1 calc R U . . .
H12C H 0.6123 -0.2633 0.1991 0.064 Uiso 1 1 calc R U . . .
C13 C 0.7783(2) 0.03627(17) 0.12465(15) 0.0470(5) Uani 1 1 d . . . . .
H13A H 0.7625 0.0877 0.1630 0.056 Uiso 1 1 calc R U . . .
H13B H 0.8569 0.0549 0.0770 0.056 Uiso 1 1 calc R U . . .
C14 C 0.6946(2) 0.06651(18) 0.06647(15) 0.0527(6) Uani 1 1 d . . . . .
H14A H 0.7220 0.0307 0.0153 0.063 Uiso 1 1 calc R U . . .
H14B H 0.6185 0.0326 0.1107 0.063 Uiso 1 1 calc R U . . .
C15 C 0.6766(3) 0.1904(2) 0.01763(18) 0.0779(9) Uani 1 1 d . . . . .
H15A H 0.7516 0.2253 -0.0286 0.093 Uiso 1 1 calc R U . . .
H15B H 0.6490 0.2276 0.0678 0.093 Uiso 1 1 calc R U . . .
C16 C 0.5899(3) 0.2103(3) -0.03706(19) 0.1092(15) Uani 1 1 d . . . . .
H16A H 0.5814 0.2911 -0.0671 0.164 Uiso 1 1 calc R U . . .
H16B H 0.6176 0.1751 -0.0878 0.164 Uiso 1 1 calc R U . . .
H16C H 0.5150 0.1774 0.0086 0.164 Uiso 1 1 calc R U . . .
C17 C 0.21864(14) 0.20488(13) 0.27259(11) 0.0228(3) Uani 1 1 d . . . . .
C18 C 0.25115(14) 0.14088(14) 0.21146(11) 0.0250(3) Uani 1 1 d . . . . .
C19 C 0.26714(15) 0.02664(14) 0.24216(13) 0.0293(4) Uani 1 1 d . . . . .
C20 C 0.24690(16) -0.03145(14) 0.33920(13) 0.0316(4) Uani 1 1 d . . . . .
C21 C 0.21335(16) 0.02694(15) 0.40372(12) 0.0315(4) Uani 1 1 d . . . . .
C22 C 0.20094(15) 0.14083(14) 0.36958(11) 0.0261(4) Uani 1 1 d . . . . .
C23 C 0.04439(14) 0.33238(13) 0.30533(11) 0.0245(3) Uani 1 1 d . . . . .
C24 C -0.02776(15) 0.28242(14) 0.27779(12) 0.0287(4) Uani 1 1 d . . . . .
C25 C -0.14465(16) 0.26536(15) 0.32456(14) 0.0342(4) Uani 1 1 d . . . . .
C26 C -0.19616(15) 0.29896(16) 0.40432(14) 0.0373(4) Uani 1 1 d . . . . .
C27 C -0.12960(16) 0.34725(15) 0.43590(12) 0.0352(4) Uani 1 1 d . . . . .
C28 C -0.01236(15) 0.36197(14) 0.38733(12) 0.0282(4) Uani 1 1 d . . . . .
C29 C 0.25866(14) 0.41177(14) 0.27765(11) 0.0243(3) Uani 1 1 d . . . . .
C30 C 0.23063(15) 0.52314(14) 0.26700(12) 0.0281(4) Uani 1 1 d . . . . .
C31 C 0.28889(17) 0.59545(15) 0.28481(12) 0.0342(4) Uani 1 1 d . . . . .
C32 C 0.38301(17) 0.55746(17) 0.31409(12) 0.0368(5) Uani 1 1 d . . . . .
C33 C 0.41789(15) 0.44966(17) 0.32361(12) 0.0345(4) Uani 1 1 d . . . . .
C34 C 0.35601(15) 0.37917(14) 0.30556(11) 0.0279(4) Uani 1 1 d . . . . .
C35 C 0.21521(14) 0.40783(13) 0.12782(11) 0.0236(3) Uani 1 1 d . . . . .
C36 C 0.14282(15) 0.47902(14) 0.08265(12) 0.0286(4) Uani 1 1 d . . . . .
C37 C 0.17674(18) 0.54445(15) -0.01469(13) 0.0360(4) Uani 1 1 d . . . . .
C38 C 0.28849(19) 0.53983(15) -0.07200(12) 0.0375(5) Uani 1 1 d . . . . .
C39 C 0.36472(16) 0.47150(15) -0.03124(12) 0.0337(4) Uani 1 1 d . . . . .
C40 C 0.32779(15) 0.40897(14) 0.06618(12) 0.0264(4) Uani 1 1 d . . . . .
N1 N 0.78727(13) -0.30481(13) 0.33454(10) 0.0344(4) Uani 1 1 d . . . . .
N2 N 0.62816(13) -0.12649(13) 0.35200(11) 0.0346(3) Uani 1 1 d . . . . .
N3 N 0.95172(13) -0.12499(15) 0.24796(12) 0.0410(4) Uani 1 1 d . . . . .
N4 N 0.78571(13) -0.24099(13) 0.13762(10) 0.0334(3) Uani 1 1 d . . . . .
B1 B 0.18469(16) 0.33874(15) 0.24578(12) 0.0227(4) Uani 1 1 d . . . . .
F1 F 0.26647(9) 0.18784(8) 0.11533(7) 0.0332(2) Uani 1 1 d . . . . .
F2 F 0.29892(10) -0.02895(9) 0.17781(8) 0.0432(3) Uani 1 1 d . . . . .
F3 F 0.25825(11) -0.14278(9) 0.37055(9) 0.0475(3) Uani 1 1 d . . . . .
F4 F 0.19309(11) -0.02836(9) 0.49955(7) 0.0474(3) Uani 1 1 d . . . . .
F5 F 0.16806(9) 0.19249(8) 0.43797(7) 0.0346(2) Uani 1 1 d . . . . .
F6 F 0.01765(9) 0.24750(9) 0.19968(7) 0.0356(2) Uani 1 1 d . . . . .
F7 F -0.20781(10) 0.21540(10) 0.29348(9) 0.0494(3) Uani 1 1 d . . . . .
F8 F -0.31066(9) 0.28487(11) 0.45046(9) 0.0550(3) Uani 1 1 d . . . . .
F9 F -0.17901(10) 0.38214(10) 0.51343(8) 0.0500(3) Uani 1 1 d . . . . .
F10 F 0.04560(9) 0.40754(9) 0.42658(7) 0.0368(2) Uani 1 1 d . . . . .
F11 F 0.13857(9) 0.56638(8) 0.23788(7) 0.0346(2) Uani 1 1 d . . . . .
F12 F 0.25393(11) 0.70143(9) 0.27428(8) 0.0485(3) Uani 1 1 d . . . . .
F13 F 0.44095(11) 0.62574(11) 0.33383(9) 0.0568(4) Uani 1 1 d . . . . .
F14 F 0.51098(10) 0.41217(11) 0.35189(8) 0.0484(3) Uani 1 1 d . . . . .
F15 F 0.39772(9) 0.27426(9) 0.31701(8) 0.0381(3) Uani 1 1 d . . . . .
F16 F 0.03162(9) 0.49174(9) 0.13331(7) 0.0373(2) Uani 1 1 d . . . . .
F17 F 0.10135(12) 0.61244(10) -0.05248(9) 0.0536(3) Uani 1 1 d . . . . .
F18 F 0.32328(13) 0.60109(11) -0.16705(8) 0.0586(4) Uani 1 1 d . . . . .
F19 F 0.47460(10) 0.46585(9) -0.08723(7) 0.0463(3) Uani 1 1 d . . . . .
F20 F 0.40758(8) 0.34554(8) 0.10233(7) 0.0324(2) Uani 1 1 d . . . . .
Mg1 Mg 0.78520(5) -0.12956(5) 0.22279(4) 0.02678(13) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.479(2) . ?
C1 C2 1.506(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N2 1.471(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N2 1.468(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 N2 1.477(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 N1 1.477(3) . ?
C5 C6 1.499(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N3 1.482(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 N3 1.479(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N3 1.476(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 N1 1.482(3) . ?
C9 C10 1.511(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N4 1.466(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N4 1.483(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 N4 1.476(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.524(3) . ?
C13 Mg1 2.141(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.521(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.524(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.386(2) . ?
C17 C22 1.389(2) . ?
C17 B1 1.648(2) . ?
C18 F1 1.3494(18) . ?
C18 C19 1.377(2) . ?
C19 F2 1.3435(19) . ?
C19 C20 1.370(3) . ?
C20 F3 1.336(2) . ?
C20 C21 1.372(3) . ?
C21 F4 1.3481(19) . ?
C21 C22 1.369(2) . ?
C22 F5 1.3586(18) . ?
C23 C28 1.382(2) . ?
C23 C24 1.393(2) . ?
C23 B1 1.653(2) . ?
C24 F6 1.352(2) . ?
C24 C25 1.375(3) . ?
C25 F7 1.346(2) . ?
C25 C26 1.371(3) . ?
C26 F8 1.345(2) . ?
C26 C27 1.369(3) . ?
C27 F9 1.348(2) . ?
C27 C28 1.380(3) . ?
C28 F10 1.357(2) . ?
C29 C34 1.383(2) . ?
C29 C30 1.386(2) . ?
C29 B1 1.655(2) . ?
C30 F11 1.352(2) . ?
C30 C31 1.374(2) . ?
C31 F12 1.340(2) . ?
C31 C32 1.365(3) . ?
C32 F13 1.349(2) . ?
C32 C33 1.363(3) . ?
C33 F14 1.344(2) . ?
C33 C34 1.388(2) . ?
C34 F15 1.350(2) . ?
C35 C36 1.382(2) . ?
C35 C40 1.388(2) . ?
C35 B1 1.654(2) . ?
C36 F16 1.350(2) . ?
C36 C37 1.383(2) . ?
C37 F17 1.339(2) . ?
C37 C38 1.368(3) . ?
C38 F18 1.342(2) . ?
C38 C39 1.370(3) . ?
C39 F19 1.345(2) . ?
C39 C40 1.375(2) . ?
C40 F20 1.3470(19) . ?
N1 Mg1 2.3016(16) . ?
N2 Mg1 2.2677(16) . ?
N3 Mg1 2.2220(17) . ?
N4 Mg1 2.2419(16) . ?

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 C2 110.99(15) . . ?
N1 C1 H1A 109.4 . . ?
C2 C1 H1A 109.4 . . ?
N1 C1 H1B 109.4 . . ?
C2 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
N2 C2 C1 111.26(16) . . ?
N2 C2 H2A 109.4 . . ?
C1 C2 H2A 109.4 . . ?
N2 C2 H2B 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 C6 110.97(17) . . ?
N1 C5 H5A 109.4 . . ?
C6 C5 H5A 109.4 . . ?
N1 C5 H5B 109.4 . . ?
C6 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
N3 C6 C5 111.31(16) . . ?
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 . . ?
N1 C9 C10 110.96(17) . . ?
N1 C9 H9A 109.4 . . ?
C10 C9 H9A 109.4 . . ?
N1 C9 H9B 109.4 . . ?
C10 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
N4 C10 C9 111.38(16) . . ?
N4 C10 H10A 109.4 . . ?
C9 C10 H10A 109.4 . . ?
N4 C10 H10B 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
N4 C11 H11A 109.5 . . ?
N4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 Mg1 121.82(15) . . ?
C14 C13 H13A 106.9 . . ?
Mg1 C13 H13A 106.9 . . ?
C14 C13 H13B 106.9 . . ?
Mg1 C13 H13B 106.9 . . ?
H13A C13 H13B 106.7 . . ?
C15 C14 C13 117.4(2) . . ?
C15 C14 H14A 107.9 . . ?
C13 C14 H14A 107.9 . . ?
C15 C14 H14B 107.9 . . ?
C13 C14 H14B 107.9 . . ?
H14A C14 H14B 107.2 . . ?
C14 C15 C16 112.7(3) . . ?
C14 C15 H15A 109.1 . . ?
C16 C15 H15A 109.1 . . ?
C14 C15 H15B 109.1 . . ?
C16 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 112.65(15) . . ?
C18 C17 B1 128.15(14) . . ?
C22 C17 B1 118.72(14) . . ?
F1 C18 C19 114.65(14) . . ?
F1 C18 C17 121.09(14) . . ?
C19 C18 C17 124.24(15) . . ?
F2 C19 C20 119.65(15) . . ?
F2 C19 C18 120.34(15) . . ?
C20 C19 C18 119.97(15) . . ?
F3 C20 C19 120.72(16) . . ?
F3 C20 C21 120.64(16) . . ?
C19 C20 C21 118.64(16) . . ?
F4 C21 C22 120.96(15) . . ?
F4 C21 C20 119.72(16) . . ?
C22 C21 C20 119.32(15) . . ?
F5 C22 C21 115.72(14) . . ?
F5 C22 C17 119.13(14) . . ?
C21 C22 C17 125.15(15) . . ?
C28 C23 C24 113.36(15) . . ?
C28 C23 B1 127.82(15) . . ?
C24 C23 B1 118.55(14) . . ?
F6 C24 C25 116.10(16) . . ?
F6 C24 C23 119.22(15) . . ?
C25 C24 C23 124.68(17) . . ?
F7 C25 C26 120.21(17) . . ?
F7 C25 C24 120.76(17) . . ?
C26 C25 C24 119.03(17) . . ?
F8 C26 C27 120.66(18) . . ?
F8 C26 C25 120.22(18) . . ?
C27 C26 C25 119.12(17) . . ?
F9 C27 C26 119.93(17) . . ?
F9 C27 C28 120.06(18) . . ?
C26 C27 C28 120.00(17) . . ?
F10 C28 C27 114.99(15) . . ?
F10 C28 C23 121.22(15) . . ?
C27 C28 C23 123.79(17) . . ?
C34 C29 C30 113.13(15) . . ?
C34 C29 B1 127.74(15) . . ?
C30 C29 B1 118.78(14) . . ?
F11 C30 C31 115.80(15) . . ?
F11 C30 C29 119.11(15) . . ?
C31 C30 C29 125.09(17) . . ?
F12 C31 C32 120.26(16) . . ?
F12 C31 C30 120.83(18) . . ?
C32 C31 C30 118.91(17) . . ?
F13 C32 C33 120.17(18) . . ?
F13 C32 C31 120.40(18) . . ?
C33 C32 C31 119.43(16) . . ?
F14 C33 C32 119.57(16) . . ?
F14 C33 C34 120.65(18) . . ?
C32 C33 C34 119.77(17) . . ?
F15 C34 C29 121.27(15) . . ?
F15 C34 C33 115.09(16) . . ?
C29 C34 C33 123.64(17) . . ?
C36 C35 C40 113.43(15) . . ?
C36 C35 B1 126.65(15) . . ?
C40 C35 B1 119.37(14) . . ?
F16 C36 C35 121.02(15) . . ?
F16 C36 C37 114.69(15) . . ?
C35 C36 C37 124.26(17) . . ?
F17 C37 C38 120.18(16) . . ?
F17 C37 C36 120.46(18) . . ?
C38 C37 C36 119.36(17) . . ?
F18 C38 C37 120.61(18) . . ?
F18 C38 C39 120.25(18) . . ?
C37 C38 C39 119.14(16) . . ?
F19 C39 C38 119.52(16) . . ?
F19 C39 C40 120.86(17) . . ?
C38 C39 C40 119.62(17) . . ?
F20 C40 C39 116.72(15) . . ?
F20 C40 C35 119.12(14) . . ?
C39 C40 C35 124.16(16) . . ?
C5 N1 C1 110.31(14) . . ?
C5 N1 C9 111.39(16) . . ?
C1 N1 C9 110.09(16) . . ?
C5 N1 Mg1 108.08(12) . . ?
C1 N1 Mg1 109.67(12) . . ?
C9 N1 Mg1 107.22(11) . . ?
C3 N2 C2 109.26(16) . . ?
C3 N2 C4 107.96(16) . . ?
C2 N2 C4 110.06(16) . . ?
C3 N2 Mg1 112.47(12) . . ?
C2 N2 Mg1 108.99(12) . . ?
C4 N2 Mg1 108.08(12) . . ?
C8 N3 C7 108.31(17) . . ?
C8 N3 C6 110.51(17) . . ?
C7 N3 C6 110.14(17) . . ?
C8 N3 Mg1 110.82(14) . . ?
C7 N3 Mg1 107.55(12) . . ?
C6 N3 Mg1 109.46(12) . . ?
C10 N4 C12 110.47(16) . . ?
C10 N4 C11 109.37(16) . . ?
C12 N4 C11 107.70(15) . . ?
C10 N4 Mg1 109.45(11) . . ?
C12 N4 Mg1 106.12(11) . . ?
C11 N4 Mg1 113.67(13) . . ?
C17 B1 C23 101.71(13) . . ?
C17 B1 C35 114.43(13) . . ?
C23 B1 C35 112.56(13) . . ?
C17 B1 C29 113.33(13) . . ?
C23 B1 C29 113.64(13) . . ?
C35 B1 C29 101.70(12) . . ?
C13 Mg1 N3 101.96(8) . . ?
C13 Mg1 N4 103.92(7) . . ?
N3 Mg1 N4 114.08(6) . . ?
C13 Mg1 N2 100.12(8) . . ?
N3 Mg1 N2 113.41(6) . . ?
N4 Mg1 N2 119.85(6) . . ?
C13 Mg1 N1 177.18(8) . . ?
N3 Mg1 N1 78.28(6) . . ?
N4 Mg1 N1 78.45(6) . . ?
N2 Mg1 N1 77.27(6) . . ?

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
C2 H2A F13 0.99 2.47 3.454(2) 175.0 1_545
C5 H5A F11 0.99 2.38 3.227(2) 142.6 1_645
C6 H6A F5 0.99 2.45 3.403(2) 162.3 2_656
C10 H10A F16 0.99 2.44 3.175(2) 130.7 1_645
C12 H12C F13 0.98 2.53 3.446(2) 155.4 1_545
C2 H2A F13 0.99 2.47 3.454(2) 175.0 1_545
C5 H5A F11 0.99 2.38 3.227(2) 142.6 1_645
C6 H6A F5 0.99 2.45 3.403(2) 162.3 2_656
C10 H10A F16 0.99 2.44 3.175(2) 130.7 1_645
C12 H12C F13 0.98 2.53 3.446(2) 155.4 1_545

_refine_diff_density_max         0.278
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.041

_shelxl_version_number           2014-3

