# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_1b
_database_code_depnum_ccdc_archive 'CCDC 2216372'
loop_
_audit_author_name
_audit_author_address
'Alex P. Andrews'
;IISER Thiruvananthapuram
India
;
_audit_update_record             
;
2022-10-30 deposited with the CCDC.	2023-01-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 B F20, C13 H32 Mg N3'
_chemical_formula_sum            'C37 H32 B F20 Mg N3'
_chemical_formula_weight         933.77

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.9256(14)
_cell_length_b                   20.6814(18)
_cell_length_c                   13.6544(12)
_cell_angle_alpha                90
_cell_angle_beta                 109.490(3)
_cell_angle_gamma                90
_cell_volume                     3973.4(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    9908
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      22.69

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      1.560
_exptl_crystal_density_method    NONE
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_F_000             1888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.172
_shelx_estimated_absorpt_T_min   0.971
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.971
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_diffrn_ambient_temperature      140(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            55572
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.444
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_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 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6997
_reflns_number_gt                4550
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP3- 2014.1(Farrugia, 1997) '
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0537P)²+2.1942P] 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         6997
_refine_ls_number_parameters     615
_refine_ls_number_restraints     102
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0426
_refine_ls_wR_factor_ref         0.1321
_refine_ls_wR_factor_gt          0.1062
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.050
_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 0.8271(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


_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 1.471(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_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_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) . . . . ?

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

_refine_diff_density_max         0.429
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.040

####################################################################### 
# 
# 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_3a
_database_code_depnum_ccdc_archive 'CCDC 2216374'
loop_
_audit_author_name
_audit_author_address
'Alex P. Andrews'
;IISER Thiruvananthapuram
India
;
_audit_update_record             
;
2022-10-30 deposited with the CCDC.	2023-01-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C32 H12 B F24), C24 H48 Mg O6, 3(C4 H8 O)'
_chemical_formula_sum            'C100 H96 B2 F48 Mg O9'
_chemical_formula_weight         2399.69

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   29.124(2)
_cell_length_b                   17.614(2)
_cell_length_c                   24.717(3)
_cell_angle_alpha                90
_cell_angle_beta                 123.418(5)
_cell_angle_gamma                90
_cell_volume                     10583.1(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    142(2)
_cell_measurement_reflns_used    6329
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      21.03

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      1.506
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_F_000             4888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.085
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.045
_exptl_absorpt_coefficient_mu    0.157
_shelx_estimated_absorpt_T_min   0.987
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.987
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_diffrn_ambient_temperature      142(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            51561
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.750
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_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 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9322
_reflns_number_gt                5670
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP3- 2014.1(Farrugia, 1997) '
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0787P)²+54.8694P] 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         9322
_refine_ls_number_parameters     873
_refine_ls_number_restraints     246
_refine_ls_R_factor_all          0.1287
_refine_ls_R_factor_gt           0.0763
_refine_ls_wR_factor_ref         0.2166
_refine_ls_wR_factor_gt          0.1787
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.001

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 0.4967(2) 0.6663(3) 0.3677(2) 0.0488(13) Uani 1 1 d . U . . .
H1A H 0.461151 0.693645 0.344115 0.059 Uiso 1 1 calc R U . . .
H1B H 0.525972 0.701392 0.374254 0.059 Uiso 1 1 calc R U . . .
C2 C 0.5091(3) 0.6379(4) 0.4312(3) 0.0735(18) Uani 1 1 d . U . . .
H2A H 0.494888 0.672848 0.450043 0.088 Uiso 1 1 calc R U . . .
H2B H 0.549071 0.630432 0.462493 0.088 Uiso 1 1 calc R U . . .
C3 C 0.4788(3) 0.5639(4) 0.4119(3) 0.0769(19) Uani 1 1 d . U . . .
H3A H 0.439081 0.571735 0.392740 0.092 Uiso 1 1 calc R U . . .
H3B H 0.493717 0.529431 0.449628 0.092 Uiso 1 1 calc R U . . .
C4 C 0.4889(2) 0.5327(3) 0.3624(2) 0.0492(13) Uani 1 1 d . U . . .
H4A H 0.522883 0.501752 0.383609 0.059 Uiso 1 1 calc R U . . .
H4B H 0.457602 0.500732 0.330233 0.059 Uiso 1 1 calc R U . . .
C5 C 0.37509(17) 0.5953(3) 0.2085(2) 0.0444(12) Uani 1 1 d . U . . .
H5A H 0.385395 0.632223 0.243659 0.053 Uiso 1 1 calc R U . A 1
H5B H 0.373776 0.543865 0.223779 0.053 Uiso 1 1 calc R U . A 1
C7 C 0.3234(2) 0.5940(4) 0.0961(2) 0.0690(18) Uani 1 1 d . U . . .
H7A H 0.299984 0.627167 0.058178 0.083 Uiso 1 1 calc R U . B 1
H7B H 0.310833 0.540836 0.083586 0.083 Uiso 1 1 calc R U . B 1
C8 C 0.38207(16) 0.6014(3) 0.11826(18) 0.0358(10) Uani 1 1 d . U . . .
H8A H 0.392834 0.559508 0.100699 0.043 Uiso 1 1 calc R U . . .
H8B H 0.388464 0.650275 0.103713 0.043 Uiso 1 1 calc R U . . .
C9 C 0.5485(2) 0.7658(3) 0.2773(3) 0.0534(14) Uani 1 1 d . U . . .
H9A H 0.572122 0.759874 0.325033 0.064 Uiso 1 1 calc R U . . .
H9B H 0.570357 0.752392 0.259079 0.064 Uiso 1 1 calc R U . . .
C10 C 0.5288(2) 0.8425(3) 0.2606(5) 0.105(3) Uani 1 1 d . U . . .
H10A H 0.532436 0.861095 0.225297 0.126 Uiso 1 1 calc R U . . .
H10B H 0.550411 0.876200 0.298587 0.126 Uiso 1 1 calc R U . . .
C11 C 0.4522(2) 0.4317(3) 0.2112(3) 0.0502(13) Uani 1 1 d . U . . .
H11A H 0.432119 0.445995 0.164822 0.060 Uiso 1 1 calc R U . . .
H11B H 0.426799 0.435513 0.225896 0.060 Uiso 1 1 calc R U . . .
C12 C 0.4749(3) 0.3539(3) 0.2213(4) 0.132(4) Uani 1 1 d . U . . .
H12A H 0.450087 0.317003 0.222954 0.159 Uiso 1 1 calc R U . . .
H12B H 0.478863 0.339589 0.185349 0.159 Uiso 1 1 calc R U . . .
C13 C 0.29710(15) 0.1460(2) 0.26035(18) 0.0244(9) Uani 1 1 d . . . . .
C14 C 0.24730(15) 0.1772(2) 0.24566(18) 0.0253(9) Uani 1 1 d . . . . .
H14 H 0.231823 0.159290 0.268533 0.030 Uiso 1 1 calc R U . . .
C15 C 0.21961(16) 0.2331(2) 0.19916(19) 0.0283(9) Uani 1 1 d . . . . .
C16 C 0.24128(17) 0.2614(2) 0.1654(2) 0.0352(10) Uani 1 1 d . . . . .
H16 H 0.223031 0.300594 0.134238 0.042 Uiso 1 1 calc R U . . .
C17 C 0.29005(17) 0.2311(3) 0.1783(2) 0.0377(11) Uani 1 1 d . . . . .
C18 C 0.31697(17) 0.1750(2) 0.2247(2) 0.0326(10) Uani 1 1 d . . . . .
H18 H 0.350529 0.155462 0.232522 0.039 Uiso 1 1 calc R U . . .
C19 C 0.16470(17) 0.2592(2) 0.1820(2) 0.0359(10) Uani 1 1 d . . . . .
C20 C 0.3136(2) 0.2599(4) 0.1405(3) 0.0672(18) Uani 1 1 d . . . . .
C21 C 0.39201(16) 0.0693(2) 0.34383(18) 0.0262(9) Uani 1 1 d . . . . .
C22 C 0.42363(16) 0.1349(2) 0.36536(19) 0.0306(9) Uani 1 1 d . . . . .
H22 H 0.405532 0.182700 0.353667 0.037 Uiso 1 1 calc R U . . .
C23 C 0.48063(18) 0.1332(3) 0.4033(2) 0.0394(11) Uani 1 1 d . . . . .
C24 C 0.50805(18) 0.0652(3) 0.4213(2) 0.0443(12) Uani 1 1 d . . . . .
H24 H 0.547107 0.063872 0.447561 0.053 Uiso 1 1 calc R U . . .
C25 C 0.47796(17) -0.0016(3) 0.4008(2) 0.0381(11) Uani 1 1 d . . . . .
C26 C 0.42100(16) 0.0011(2) 0.36280(18) 0.0296(9) Uani 1 1 d . . . . .
H26 H 0.401000 -0.045216 0.349225 0.035 Uiso 1 1 calc R U . . .
C27 C 0.5080(2) -0.0749(3) 0.4202(3) 0.0546(14) Uani 1 1 d . . . . .
C28 C 0.51171(19) 0.2055(3) 0.4256(3) 0.0558(14) Uani 1 1 d . . . . .
C29 C 0.31922(14) 0.0751(2) 0.37034(17) 0.0228(8) Uani 1 1 d . . . . .
C30 C 0.31705(15) 0.0090(2) 0.40032(18) 0.0257(9) Uani 1 1 d . . . . .
H30 H 0.313118 -0.038577 0.380073 0.031 Uiso 1 1 calc R U . . .
C31 C 0.32046(15) 0.0105(2) 0.45865(19) 0.0272(9) Uani 1 1 d . . . . .
C32 C 0.32727(15) 0.0788(2) 0.49005(18) 0.0272(9) Uani 1 1 d . . . . .
H32 H 0.330129 0.080139 0.530221 0.033 Uiso 1 1 calc R U . . .
C33 C 0.32982(15) 0.1449(2) 0.46169(18) 0.0250(9) Uani 1 1 d . . . . .
C34 C 0.32541(15) 0.1430(2) 0.40296(18) 0.0246(9) Uani 1 1 d . . . . .
H34 H 0.326637 0.189378 0.384238 0.029 Uiso 1 1 calc R U . . .
C35 C 0.33884(19) 0.2177(2) 0.4967(2) 0.0372(11) Uani 1 1 d . . . . .
C36 C 0.31708(19) -0.0606(3) 0.4886(2) 0.0355(10) Uani 1 1 d . . . . .
C37 C 0.29257(15) 0.0012(2) 0.25934(17) 0.0237(8) Uani 1 1 d . . . . .
C38 C 0.24199(15) -0.0248(2) 0.24570(18) 0.0251(9) Uani 1 1 d . . . . .
H38 H 0.228038 -0.004439 0.269482 0.030 Uiso 1 1 calc R U . . .
C39 C 0.21130(16) -0.0793(2) 0.19877(19) 0.0304(9) Uani 1 1 d . . . . .
C40 C 0.23038(18) -0.1099(2) 0.1631(2) 0.0361(10) Uani 1 1 d . . . . .
H40 H 0.209790 -0.147606 0.131191 0.043 Uiso 1 1 calc R U . . .
C41 C 0.27987(17) -0.0845(2) 0.17484(19) 0.0339(10) Uani 1 1 d . . . . .
C42 C 0.31028(16) -0.0305(2) 0.22215(18) 0.0285(9) Uani 1 1 d . . . . .
H42 H 0.344428 -0.014404 0.229543 0.034 Uiso 1 1 calc R U . . .
C43 C 0.3001(2) -0.1155(3) 0.1356(2) 0.0506(14) Uani 1 1 d . . . . .
C44 C 0.15626(19) -0.1025(3) 0.1833(2) 0.0429(11) Uani 1 1 d . . . . .
C45 C 0.1501(4) 0.0224(5) 0.0277(3) 0.135(4) Uani 1 1 d . . . . .
H45A H 0.128305 0.002801 0.044388 0.162 Uiso 1 1 calc R U . . .
H45B H 0.173327 -0.019354 0.028753 0.162 Uiso 1 1 calc R U . . .
C46 C 0.1827(4) 0.0821(4) 0.0656(4) 0.138(4) Uani 1 1 d . . . . .
H46A H 0.221624 0.072389 0.081185 0.165 Uiso 1 1 calc R U . . .
H46B H 0.180206 0.088286 0.103699 0.165 Uiso 1 1 calc R U . . .
C47 C 0.1630(5) 0.1499(5) 0.0257(4) 0.160(5) Uani 1 1 d . . . . .
H47A H 0.144012 0.184079 0.039145 0.191 Uiso 1 1 calc R U . . .
H47B H 0.193731 0.177896 0.028521 0.191 Uiso 1 1 calc R U . . .
C48 C 0.1269(5) 0.1230(5) -0.0362(4) 0.178(6) Uani 1 1 d . . . . .
H48A H 0.092716 0.153450 -0.057136 0.214 Uiso 1 1 calc R U . . .
H48B H 0.143479 0.129547 -0.061729 0.214 Uiso 1 1 calc R U . . .
B1 B 0.32489(18) 0.0725(2) 0.3082(2) 0.0241(9) Uani 1 1 d . . . . .
F7 F 0.54268(16) -0.0816(2) 0.48452(18) 0.0954(13) Uani 1 1 d . . . . .
F8 F 0.47651(15) -0.1344(2) 0.4000(3) 0.133(2) Uani 1 1 d . . . . .
F9 F 0.54161(14) -0.0821(2) 0.39982(17) 0.0772(10) Uani 1 1 d . . . . .
F13 F 0.15192(13) 0.32806(18) 0.15654(19) 0.0784(11) Uani 1 1 d . . . . .
F14 F 0.15946(12) 0.2615(2) 0.23208(15) 0.0681(9) Uani 1 1 d . . . . .
F15 F 0.12457(11) 0.2143(2) 0.13944(17) 0.0808(11) Uani 1 1 d . . . . .
F16 F 0.14886(15) -0.0889(3) 0.2304(2) 0.1047(15) Uani 1 1 d . . . . .
F17 F 0.14603(14) -0.17547(18) 0.1713(2) 0.0853(12) Uani 1 1 d . . . . .
F18 F 0.11576(13) -0.0679(2) 0.1326(2) 0.1072(16) Uani 1 1 d . . . . .
Mg1 Mg 0.500000 0.59861(10) 0.250000 0.0223(4) Uani 1 2 d S T P . .
O1 O 0.49435(11) 0.59913(16) 0.33141(13) 0.0314(7) Uani 1 1 d . . . . .
O2 O 0.500000 0.4800(2) 0.250000 0.0312(9) Uani 1 2 d S T P . .
O3 O 0.41368(10) 0.59788(15) 0.18901(12) 0.0274(6) Uani 1 1 d . . . . .
O4 O 0.500000 0.7169(2) 0.250000 0.0343(10) Uani 1 2 d S T P . .
O5 O 0.11438(19) 0.0494(3) -0.0369(2) 0.0933(16) Uani 1 1 d . . . . .
F1 F 0.3474(3) 0.2771(2) 0.4712(3) 0.059(2) Uani 0.732(12) 1 d . U P C 1
F2 F 0.3797(4) 0.2149(3) 0.5576(3) 0.099(4) Uani 0.732(12) 1 d . U P C 1
F5 F 0.2951(3) 0.2378(4) 0.4982(5) 0.093(3) Uani 0.732(12) 1 d . U P C 1
F3 F 0.2689(4) -0.0702(5) 0.4813(7) 0.072(3) Uani 0.78(3) 1 d . U P D 1
F4 F 0.3548(5) -0.0620(4) 0.5539(3) 0.059(2) Uani 0.78(3) 1 d . U P D 1
F6 F 0.3272(5) -0.1242(5) 0.4674(4) 0.051(2) Uani 0.78(3) 1 d . U P D 1
F10 F 0.4830(4) 0.2672(5) 0.4162(5) 0.096(3) Uani 0.468(8) 1 d . U P E 1
F11 F 0.5457(3) 0.2150(4) 0.4068(4) 0.074(3) Uani 0.468(8) 1 d . U P E 1
F12 F 0.5492(4) 0.2068(5) 0.4905(4) 0.082(3) Uani 0.468(8) 1 d . U P E 1
F22 F 0.2759(2) 0.2615(3) 0.0765(2) 0.083(2) Uani 0.758(8) 1 d . . P F 1
F23 F 0.3276(4) 0.3317(4) 0.1527(3) 0.138(4) Uani 0.758(8) 1 d . . P F 1
F24 F 0.3530(3) 0.2198(5) 0.1473(4) 0.138(4) Uani 0.758(8) 1 d . U P F 1
F19 F 0.3202(10) -0.1822(9) 0.1483(8) 0.064(5) Uani 0.54(5) 1 d . . P G 1
F20 F 0.2686(9) -0.1070(10) 0.0788(11) 0.089(7) Uani 0.54(5) 1 d . . P G 1
F21 F 0.3439(6) -0.0704(10) 0.1420(7) 0.066(4) Uani 0.54(5) 1 d . . P G 1
C6 C 0.3205(4) 0.6159(10) 0.1481(5) 0.039(3) Uani 0.50(3) 1 d . U P H 1
H6A H 0.290164 0.588835 0.146995 0.047 Uiso 0.50(3) 1 calc R U P H 1
H6B H 0.313878 0.671174 0.146646 0.047 Uiso 0.50(3) 1 calc R U P H 1
C6' C 0.3216(4) 0.5718(14) 0.1503(5) 0.047(5) Uani 0.50(3) 1 d . . P H 2
H6'1 H 0.316605 0.516232 0.150315 0.057 Uiso 0.50(3) 1 calc R U P H 2
H6'2 H 0.290818 0.597454 0.149231 0.057 Uiso 0.50(3) 1 calc R U P H 2
F1' F 0.3859(9) 0.2492(11) 0.5099(13) 0.086(7) Uani 0.268(12) 1 d . U P C 2
F2' F 0.3426(10) 0.2132(8) 0.5496(8) 0.058(5) Uani 0.268(12) 1 d . U P C 2
F5' F 0.3006(9) 0.2651(9) 0.4636(7) 0.080(7) Uani 0.268(12) 1 d . U P C 2
F3' F 0.323(2) -0.0536(15) 0.5421(15) 0.064(8) Uani 0.22(3) 1 d . U P D 2
F6' F 0.2636(11) -0.0851(18) 0.4496(17) 0.067(7) Uani 0.22(3) 1 d . U P D 2
F4' F 0.3445(16) -0.111(2) 0.486(2) 0.061(8) Uani 0.22(3) 1 d . U P D 2
F10' F 0.4951(3) 0.2555(4) 0.3767(3) 0.078(2) Uani 0.532(8) 1 d . U P E 2
F11' F 0.5644(4) 0.1983(5) 0.4515(5) 0.103(3) Uani 0.532(8) 1 d . U P E 2
F12' F 0.5039(3) 0.2430(4) 0.4650(4) 0.084(2) Uani 0.532(8) 1 d . U P E 2
F22' F 0.2975(8) 0.3260(13) 0.1184(10) 0.088(7) Uani 0.242(8) 1 d . U P F 2
F23' F 0.3711(5) 0.2862(7) 0.1964(6) 0.050(4) Uani 0.242(8) 1 d . U P F 2
F24' F 0.3183(11) 0.2131(14) 0.1096(11) 0.102(8) Uani 0.242(8) 1 d . U P F 2
F19' F 0.2906(17) -0.1987(11) 0.1327(10) 0.085(6) Uani 0.46(5) 1 d . . P G 2
F20' F 0.2621(8) -0.1059(8) 0.0683(10) 0.044(4) Uani 0.46(5) 1 d . . P G 2
F21' F 0.3480(5) -0.112(3) 0.1597(15) 0.113(14) Uani 0.46(5) 1 d . . P G 2
C49 C 0.4695(3) 0.1375(4) 0.2327(4) 0.098(2) Uani 1 1 d . . . . .
H49A H 0.457691 0.164590 0.258162 0.118 Uiso 1 1 calc R U . . .
H49B H 0.452213 0.161988 0.189674 0.118 Uiso 1 1 calc R U . . .
C50 C 0.4549(3) 0.0585(4) 0.2260(4) 0.100(2) Uani 1 1 d . . . . .
H50A H 0.437196 0.047331 0.249688 0.120 Uiso 1 1 calc R U . . .
H50B H 0.428673 0.045830 0.179756 0.120 Uiso 1 1 calc R U . . .
O6 O 0.500000 0.0178(5) 0.250000 0.210(7) Uani 1 2 d S T P . .


_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 O1 1.464(5) . ?
C1 C2 1.490(7) . ?
C2 C3 1.496(9) . ?
C3 C4 1.511(7) . ?
C4 O1 1.455(5) . ?
C5 O3 1.447(5) . ?
C5 C6' 1.483(11) . ?
C5 C6 1.509(12) . ?
C7 C6 1.389(12) . ?
C7 C6' 1.425(11) . ?
C7 C8 1.485(6) . ?
C8 O3 1.461(4) . ?
C9 C10 1.437(7) . ?
C9 O4 1.464(5) . ?
C10 C10 1.456(12) 2_655 ?
C11 O2 1.453(5) . ?
C11 C12 1.481(8) . ?
C12 C12 1.364(13) 2_655 ?
C13 C18 1.391(5) . ?
C13 C14 1.399(5) . ?
C13 B1 1.635(6) . ?
C14 C15 1.385(5) . ?
C15 C16 1.387(6) . ?
C15 C19 1.484(6) . ?
C16 C17 1.380(6) . ?
C17 C18 1.384(6) . ?
C17 C20 1.518(7) . ?
C19 F15 1.320(5) . ?
C19 F13 1.322(5) . ?
C19 F14 1.328(5) . ?
C20 F24' 1.18(2) . ?
C20 F22' 1.26(2) . ?
C20 F24 1.277(8) . ?
C20 F23 1.312(9) . ?
C20 F22 1.340(8) . ?
C20 F23' 1.543(14) . ?
C21 C22 1.388(6) . ?
C21 C26 1.392(6) . ?
C21 B1 1.644(6) . ?
C22 C23 1.386(6) . ?
C23 C24 1.372(7) . ?
C23 C28 1.481(7) . ?
C24 C25 1.386(7) . ?
C25 C26 1.386(6) . ?
C25 C27 1.483(7) . ?
C27 F8 1.298(6) . ?
C27 F9 1.331(6) . ?
C27 F7 1.339(6) . ?
C28 F12' 1.295(9) . ?
C28 F11' 1.304(10) . ?
C28 F10 1.312(10) . ?
C28 F11 1.317(9) . ?
C28 F10' 1.351(8) . ?
C28 F12 1.356(9) . ?
C29 C34 1.397(5) . ?
C29 C30 1.400(5) . ?
C29 B1 1.635(6) . ?
C30 C31 1.390(5) . ?
C31 C32 1.385(5) . ?
C31 C36 1.486(6) . ?
C32 C33 1.382(5) . ?
C33 C34 1.385(5) . ?
C33 C35 1.488(6) . ?
C35 F2' 1.255(13) . ?
C35 F5' 1.265(14) . ?
C35 F2 1.309(7) . ?
C35 F1 1.313(6) . ?
C35 F5 1.342(7) . ?
C35 F1' 1.342(13) . ?
C36 F4' 1.22(4) . ?
C36 F3' 1.23(2) . ?
C36 F3 1.322(8) . ?
C36 F6 1.337(11) . ?
C36 F4 1.363(8) . ?
C36 F6' 1.37(3) . ?
C37 C42 1.394(5) . ?
C37 C38 1.395(5) . ?
C37 B1 1.633(6) . ?
C38 C39 1.387(5) . ?
C39 C40 1.384(6) . ?
C39 C44 1.486(6) . ?
C40 C41 1.379(6) . ?
C41 C42 1.385(6) . ?
C41 C43 1.490(6) . ?
C43 F21' 1.177(14) . ?
C43 F20 1.19(2) . ?
C43 F19 1.271(12) . ?
C43 F20' 1.41(2) . ?
C43 F21 1.434(12) . ?
C43 F19' 1.49(2) . ?
C44 F18 1.306(6) . ?
C44 F16 1.316(6) . ?
C44 F17 1.316(5) . ?
C45 C46 1.379(10) . ?
C45 O5 1.425(8) . ?
C46 C47 1.452(10) . ?
C47 C48 1.377(10) . ?
C48 O5 1.345(9) . ?
Mg1 O4 2.084(4) . ?
Mg1 O2 2.089(4) . ?
Mg1 O3 2.102(2) 2_655 ?
Mg1 O3 2.102(2) . ?
Mg1 O1 2.107(3) . ?
Mg1 O1 2.107(3) 2_655 ?
C49 C50 1.437(10) . ?
C49 C49 1.490(13) 2_655 ?
C50 O6 1.316(8) . ?

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 C1 C2 106.0(4) . . ?
C1 C2 C3 101.5(4) . . ?
C2 C3 C4 103.4(4) . . ?
O1 C4 C3 105.0(4) . . ?
O3 C5 C6' 106.2(5) . . ?
O3 C5 C6 104.5(6) . . ?
C6 C7 C8 106.1(6) . . ?
C6' C7 C8 107.9(5) . . ?
O3 C8 C7 106.1(3) . . ?
C10 C9 O4 106.8(4) . . ?
C9 C10 C10 107.6(4) . 2_655 ?
O2 C11 C12 104.7(4) . . ?
C12 C12 C11 107.4(4) 2_655 . ?
C18 C13 C14 115.1(4) . . ?
C18 C13 B1 122.4(3) . . ?
C14 C13 B1 121.9(3) . . ?
C15 C14 C13 122.7(4) . . ?
C14 C15 C16 120.3(4) . . ?
C14 C15 C19 120.0(4) . . ?
C16 C15 C19 119.5(4) . . ?
C17 C16 C15 118.3(4) . . ?
C16 C17 C18 120.5(4) . . ?
C16 C17 C20 119.0(4) . . ?
C18 C17 C20 120.4(4) . . ?
C17 C18 C13 123.0(4) . . ?
F15 C19 F13 106.0(4) . . ?
F15 C19 F14 104.8(4) . . ?
F13 C19 F14 105.5(4) . . ?
F15 C19 C15 112.6(4) . . ?
F13 C19 C15 113.4(4) . . ?
F14 C19 C15 113.7(4) . . ?
F24' C20 F22' 120.8(16) . . ?
F24 C20 F23 111.1(7) . . ?
F24 C20 F22 105.0(8) . . ?
F23 C20 F22 101.4(5) . . ?
F24' C20 C17 114.7(12) . . ?
F22' C20 C17 112.8(10) . . ?
F24 C20 C17 114.4(5) . . ?
F23 C20 C17 111.7(6) . . ?
F22 C20 C17 112.3(5) . . ?
F24' C20 F23' 109.5(13) . . ?
F22' C20 F23' 94.1(12) . . ?
C17 C20 F23' 100.7(6) . . ?
C22 C21 C26 116.0(4) . . ?
C22 C21 B1 121.3(4) . . ?
C26 C21 B1 122.1(3) . . ?
C23 C22 C21 122.4(4) . . ?
C24 C23 C22 120.3(4) . . ?
C24 C23 C28 120.2(4) . . ?
C22 C23 C28 119.5(4) . . ?
C23 C24 C25 119.1(4) . . ?
C24 C25 C26 119.9(4) . . ?
C24 C25 C27 118.6(4) . . ?
C26 C25 C27 121.5(4) . . ?
C25 C26 C21 122.4(4) . . ?
F8 C27 F9 106.8(5) . . ?
F8 C27 F7 107.2(5) . . ?
F9 C27 F7 102.1(4) . . ?
F8 C27 C25 114.3(4) . . ?
F9 C27 C25 112.7(4) . . ?
F7 C27 C25 112.7(5) . . ?
F12' C28 F11' 109.1(7) . . ?
F10 C28 F11 111.4(7) . . ?
F12' C28 F10' 102.4(6) . . ?
F11' C28 F10' 104.3(7) . . ?
F10 C28 F12 102.4(7) . . ?
F11 C28 F12 98.3(6) . . ?
F12' C28 C23 113.2(5) . . ?
F11' C28 C23 114.3(6) . . ?
F10 C28 C23 116.5(5) . . ?
F11 C28 C23 113.7(6) . . ?
F10' C28 C23 112.5(5) . . ?
F12 C28 C23 112.6(6) . . ?
C34 C29 C30 115.8(3) . . ?
C34 C29 B1 121.3(3) . . ?
C30 C29 B1 122.1(3) . . ?
C31 C30 C29 122.3(4) . . ?
C32 C31 C30 120.3(4) . . ?
C32 C31 C36 118.8(4) . . ?
C30 C31 C36 121.0(4) . . ?
C33 C32 C31 118.6(4) . . ?
C32 C33 C34 120.7(4) . . ?
C32 C33 C35 118.3(4) . . ?
C34 C33 C35 121.0(4) . . ?
C33 C34 C29 122.3(4) . . ?
F2' C35 F5' 104.8(11) . . ?
F2 C35 F1 106.8(6) . . ?
F2 C35 F5 104.7(6) . . ?
F1 C35 F5 103.7(5) . . ?
F2' C35 F1' 106.4(11) . . ?
F5' C35 F1' 107.6(14) . . ?
F2' C35 C33 116.0(7) . . ?
F5' C35 C33 112.5(7) . . ?
F2 C35 C33 113.2(4) . . ?
F1 C35 C33 115.3(4) . . ?
F5 C35 C33 112.2(4) . . ?
F1' C35 C33 109.1(7) . . ?
F4' C36 F3' 115(2) . . ?
F3 C36 F6 106.7(6) . . ?
F3 C36 F4 105.2(5) . . ?
F6 C36 F4 104.0(5) . . ?
F4' C36 F6' 104.9(18) . . ?
F3' C36 F6' 103.1(14) . . ?
F4' C36 C31 110.8(19) . . ?
F3' C36 C31 115.9(11) . . ?
F3 C36 C31 113.3(5) . . ?
F6 C36 C31 114.9(5) . . ?
F4 C36 C31 111.9(4) . . ?
F6' C36 C31 106.0(12) . . ?
C42 C37 C38 115.7(4) . . ?
C42 C37 B1 121.5(3) . . ?
C38 C37 B1 122.2(3) . . ?
C39 C38 C37 122.5(4) . . ?
C40 C39 C38 120.1(4) . . ?
C40 C39 C44 119.0(4) . . ?
C38 C39 C44 120.8(4) . . ?
C41 C40 C39 118.7(4) . . ?
C40 C41 C42 120.6(4) . . ?
C40 C41 C43 119.2(4) . . ?
C42 C41 C43 120.2(4) . . ?
C41 C42 C37 122.4(4) . . ?
F20 C43 F19 111.0(12) . . ?
F21' C43 F20' 122(2) . . ?
F20 C43 F21 97.0(11) . . ?
F19 C43 F21 103.1(9) . . ?
F21' C43 F19' 102.3(14) . . ?
F20' C43 F19' 93.3(11) . . ?
F21' C43 C41 115.8(8) . . ?
F20 C43 C41 113.4(9) . . ?
F19 C43 C41 118.0(7) . . ?
F20' C43 C41 112.9(9) . . ?
F21 C43 C41 111.8(7) . . ?
F19' C43 C41 105.1(10) . . ?
F18 C44 F16 105.3(5) . . ?
F18 C44 F17 105.4(4) . . ?
F16 C44 F17 104.5(4) . . ?
F18 C44 C39 113.3(4) . . ?
F16 C44 C39 113.7(4) . . ?
F17 C44 C39 113.8(4) . . ?
C46 C45 O5 108.2(7) . . ?
C45 C46 C47 107.4(7) . . ?
C48 C47 C46 104.2(7) . . ?
O5 C48 C47 112.5(8) . . ?
C37 B1 C29 113.6(3) . . ?
C37 B1 C13 102.7(3) . . ?
C29 B1 C13 113.0(3) . . ?
C37 B1 C21 113.7(3) . . ?
C29 B1 C21 101.7(3) . . ?
C13 B1 C21 112.6(3) . . ?
O4 Mg1 O2 180.0 . . ?
O4 Mg1 O3 90.35(9) . 2_655 ?
O2 Mg1 O3 89.65(9) . 2_655 ?
O4 Mg1 O3 90.35(9) . . ?
O2 Mg1 O3 89.65(9) . . ?
O3 Mg1 O3 179.30(18) 2_655 . ?
O4 Mg1 O1 89.75(9) . . ?
O2 Mg1 O1 90.25(9) . . ?
O3 Mg1 O1 90.38(10) 2_655 . ?
O3 Mg1 O1 89.62(10) . . ?
O4 Mg1 O1 89.75(9) . 2_655 ?
O2 Mg1 O1 90.25(9) . 2_655 ?
O3 Mg1 O1 89.62(10) 2_655 2_655 ?
O3 Mg1 O1 90.38(10) . 2_655 ?
O1 Mg1 O1 179.50(18) . 2_655 ?
C4 O1 C1 108.1(3) . . ?
C4 O1 Mg1 126.0(3) . . ?
C1 O1 Mg1 125.9(3) . . ?
C11 O2 C11 108.3(4) 2_655 . ?
C11 O2 Mg1 125.8(2) 2_655 . ?
C11 O2 Mg1 125.8(2) . . ?
C5 O3 C8 107.9(3) . . ?
C5 O3 Mg1 127.1(2) . . ?
C8 O3 Mg1 125.1(2) . . ?
C9 O4 C9 107.9(5) 2_655 . ?
C9 O4 Mg1 126.0(2) 2_655 . ?
C9 O4 Mg1 126.0(2) . . ?
C48 O5 C45 106.3(5) . . ?
C7 C6 C5 106.3(8) . . ?
C7 C6' C5 105.8(7) . . ?
C50 C49 C49 104.4(4) . 2_655 ?
O6 C50 C49 108.6(7) . . ?
C50 O6 C50 113.9(9) 2_655 . ?

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
O1 C1 C2 C3 -34.6(6) . . . . ?
C1 C2 C3 C4 39.5(6) . . . . ?
C2 C3 C4 O1 -30.4(6) . . . . ?
C6 C7 C8 O3 22.4(10) . . . . ?
C6' C7 C8 O3 -11.1(12) . . . . ?
O4 C9 C10 C10 15.1(12) . . . 2_655 ?
O2 C11 C12 C12 23.0(14) . . . 2_655 ?
C18 C13 C14 C15 -0.1(6) . . . . ?
B1 C13 C14 C15 -171.7(4) . . . . ?
C13 C14 C15 C16 -0.9(6) . . . . ?
C13 C14 C15 C19 174.9(4) . . . . ?
C14 C15 C16 C17 1.6(6) . . . . ?
C19 C15 C16 C17 -174.2(4) . . . . ?
C15 C16 C17 C18 -1.3(7) . . . . ?
C15 C16 C17 C20 178.4(5) . . . . ?
C16 C17 C18 C13 0.3(7) . . . . ?
C20 C17 C18 C13 -179.4(5) . . . . ?
C14 C13 C18 C17 0.5(6) . . . . ?
B1 C13 C18 C17 171.9(4) . . . . ?
C14 C15 C19 F15 -82.7(5) . . . . ?
C16 C15 C19 F15 93.1(5) . . . . ?
C14 C15 C19 F13 156.9(4) . . . . ?
C16 C15 C19 F13 -27.3(6) . . . . ?
C14 C15 C19 F14 36.3(5) . . . . ?
C16 C15 C19 F14 -147.9(4) . . . . ?
C16 C17 C20 F24' -119.3(15) . . . . ?
C18 C17 C20 F24' 60.4(17) . . . . ?
C16 C17 C20 F22' 24.3(14) . . . . ?
C18 C17 C20 F22' -156.1(13) . . . . ?
C16 C17 C20 F24 -168.2(8) . . . . ?
C18 C17 C20 F24 11.4(11) . . . . ?
C16 C17 C20 F23 64.6(8) . . . . ?
C18 C17 C20 F23 -115.8(7) . . . . ?
C16 C17 C20 F22 -48.7(8) . . . . ?
C18 C17 C20 F22 131.0(5) . . . . ?
C16 C17 C20 F23' 123.4(6) . . . . ?
C18 C17 C20 F23' -57.0(8) . . . . ?
C26 C21 C22 C23 0.2(6) . . . . ?
B1 C21 C22 C23 170.9(4) . . . . ?
C21 C22 C23 C24 -0.4(7) . . . . ?
C21 C22 C23 C28 -178.8(4) . . . . ?
C22 C23 C24 C25 0.4(7) . . . . ?
C28 C23 C24 C25 178.8(5) . . . . ?
C23 C24 C25 C26 -0.3(7) . . . . ?
C23 C24 C25 C27 179.6(5) . . . . ?
C24 C25 C26 C21 0.2(6) . . . . ?
C27 C25 C26 C21 -179.8(4) . . . . ?
C22 C21 C26 C25 -0.1(6) . . . . ?
B1 C21 C26 C25 -170.8(4) . . . . ?
C24 C25 C27 F8 178.5(5) . . . . ?
C26 C25 C27 F8 -1.6(7) . . . . ?
C24 C25 C27 F9 -59.3(6) . . . . ?
C26 C25 C27 F9 120.6(5) . . . . ?
C24 C25 C27 F7 55.7(6) . . . . ?
C26 C25 C27 F7 -124.4(5) . . . . ?
C24 C23 C28 F12' -113.3(7) . . . . ?
C22 C23 C28 F12' 65.1(7) . . . . ?
C24 C23 C28 F11' 12.4(9) . . . . ?
C22 C23 C28 F11' -169.1(7) . . . . ?
C24 C23 C28 F10 -168.3(7) . . . . ?
C22 C23 C28 F10 10.2(9) . . . . ?
C24 C23 C28 F11 60.2(8) . . . . ?
C22 C23 C28 F11 -121.4(6) . . . . ?
C24 C23 C28 F10' 131.2(6) . . . . ?
C22 C23 C28 F10' -50.4(7) . . . . ?
C24 C23 C28 F12 -50.4(8) . . . . ?
C22 C23 C28 F12 128.1(6) . . . . ?
C34 C29 C30 C31 0.4(5) . . . . ?
B1 C29 C30 C31 170.2(4) . . . . ?
C29 C30 C31 C32 -1.2(6) . . . . ?
C29 C30 C31 C36 179.0(4) . . . . ?
C30 C31 C32 C33 0.9(6) . . . . ?
C36 C31 C32 C33 -179.3(4) . . . . ?
C31 C32 C33 C34 0.3(6) . . . . ?
C31 C32 C33 C35 -178.2(4) . . . . ?
C32 C33 C34 C29 -1.1(6) . . . . ?
C35 C33 C34 C29 177.3(4) . . . . ?
C30 C29 C34 C33 0.8(5) . . . . ?
B1 C29 C34 C33 -169.1(3) . . . . ?
C32 C33 C35 F2' -1.1(14) . . . . ?
C34 C33 C35 F2' -179.6(13) . . . . ?
C32 C33 C35 F5' -121.8(15) . . . . ?
C34 C33 C35 F5' 59.8(15) . . . . ?
C32 C33 C35 F2 48.9(8) . . . . ?
C34 C33 C35 F2 -129.6(8) . . . . ?
C32 C33 C35 F1 172.2(5) . . . . ?
C34 C33 C35 F1 -6.2(7) . . . . ?
C32 C33 C35 F5 -69.4(7) . . . . ?
C34 C33 C35 F5 112.2(7) . . . . ?
C32 C33 C35 F1' 118.9(15) . . . . ?
C34 C33 C35 F1' -59.6(15) . . . . ?
C32 C31 C36 F4' -137(2) . . . . ?
C30 C31 C36 F4' 43(2) . . . . ?
C32 C31 C36 F3' -4(3) . . . . ?
C30 C31 C36 F3' 176(3) . . . . ?
C32 C31 C36 F3 76.4(9) . . . . ?
C30 C31 C36 F3 -103.8(8) . . . . ?
C32 C31 C36 F6 -160.6(7) . . . . ?
C30 C31 C36 F6 19.2(8) . . . . ?
C32 C31 C36 F4 -42.4(8) . . . . ?
C30 C31 C36 F4 137.4(7) . . . . ?
C32 C31 C36 F6' 110(2) . . . . ?
C30 C31 C36 F6' -70(2) . . . . ?
C42 C37 C38 C39 0.7(5) . . . . ?
B1 C37 C38 C39 172.4(4) . . . . ?
C37 C38 C39 C40 -0.3(6) . . . . ?
C37 C38 C39 C44 -176.7(4) . . . . ?
C38 C39 C40 C41 -0.6(6) . . . . ?
C44 C39 C40 C41 175.8(4) . . . . ?
C39 C40 C41 C42 1.1(6) . . . . ?
C39 C40 C41 C43 -178.4(4) . . . . ?
C40 C41 C42 C37 -0.7(6) . . . . ?
C43 C41 C42 C37 178.8(4) . . . . ?
C38 C37 C42 C41 -0.2(6) . . . . ?
B1 C37 C42 C41 -172.0(4) . . . . ?
C40 C41 C43 F21' -156(3) . . . . ?
C42 C41 C43 F21' 24(3) . . . . ?
C40 C41 C43 F20 56.7(12) . . . . ?
C42 C41 C43 F20 -122.8(11) . . . . ?
C40 C41 C43 F19 -75.6(15) . . . . ?
C42 C41 C43 F19 105.0(15) . . . . ?
C40 C41 C43 F20' 56.0(8) . . . . ?
C42 C41 C43 F20' -123.4(7) . . . . ?
C40 C41 C43 F21 165.2(9) . . . . ?
C42 C41 C43 F21 -14.3(10) . . . . ?
C40 C41 C43 F19' -44.3(15) . . . . ?
C42 C41 C43 F19' 136.3(14) . . . . ?
C40 C39 C44 F18 -78.9(6) . . . . ?
C38 C39 C44 F18 97.5(5) . . . . ?
C40 C39 C44 F16 161.0(4) . . . . ?
C38 C39 C44 F16 -22.6(6) . . . . ?
C40 C39 C44 F17 41.5(6) . . . . ?
C38 C39 C44 F17 -142.1(4) . . . . ?
O5 C45 C46 C47 6.4(14) . . . . ?
C45 C46 C47 C48 -11.0(15) . . . . ?
C46 C47 C48 O5 12.1(16) . . . . ?
C42 C37 B1 C29 -151.6(3) . . . . ?
C38 C37 B1 C29 37.2(5) . . . . ?
C42 C37 B1 C13 86.0(4) . . . . ?
C38 C37 B1 C13 -85.3(4) . . . . ?
C42 C37 B1 C21 -35.9(5) . . . . ?
C38 C37 B1 C21 152.8(3) . . . . ?
C34 C29 B1 C37 -155.9(3) . . . . ?
C30 C29 B1 C37 34.9(5) . . . . ?
C34 C29 B1 C13 -39.4(5) . . . . ?
C30 C29 B1 C13 151.4(3) . . . . ?
C34 C29 B1 C21 81.5(4) . . . . ?
C30 C29 B1 C21 -87.7(4) . . . . ?
C18 C13 B1 C37 -87.8(4) . . . . ?
C14 C13 B1 C37 83.1(4) . . . . ?
C18 C13 B1 C29 149.4(4) . . . . ?
C14 C13 B1 C29 -39.7(5) . . . . ?
C18 C13 B1 C21 34.9(5) . . . . ?
C14 C13 B1 C21 -154.2(3) . . . . ?
C22 C21 B1 C37 154.3(3) . . . . ?
C26 C21 B1 C37 -35.5(5) . . . . ?
C22 C21 B1 C29 -83.2(4) . . . . ?
C26 C21 B1 C29 87.0(4) . . . . ?
C22 C21 B1 C13 38.1(5) . . . . ?
C26 C21 B1 C13 -151.8(3) . . . . ?
C3 C4 O1 C1 8.9(5) . . . . ?
C3 C4 O1 Mg1 -172.6(3) . . . . ?
C2 C1 O1 C4 16.2(5) . . . . ?
C2 C1 O1 Mg1 -162.3(3) . . . . ?
C12 C11 O2 C11 -8.1(5) . . . 2_655 ?
C12 C11 O2 Mg1 171.9(5) . . . . ?
C6' C5 O3 C8 18.3(10) . . . . ?
C6 C5 O3 C8 -12.9(8) . . . . ?
C6' C5 O3 Mg1 -162.7(10) . . . . ?
C6 C5 O3 Mg1 166.1(7) . . . . ?
C7 C8 O3 C5 -4.8(5) . . . . ?
C7 C8 O3 Mg1 176.2(4) . . . . ?
C10 C9 O4 C9 -5.8(5) . . . 2_655 ?
C10 C9 O4 Mg1 174.2(5) . . . . ?
C47 C48 O5 C45 -8.4(14) . . . . ?
C46 C45 O5 C48 0.8(13) . . . . ?
C8 C7 C6 C5 -30.5(13) . . . . ?
O3 C5 C6 C7 27.4(13) . . . . ?
C8 C7 C6' C5 22.2(16) . . . . ?
O3 C5 C6' C7 -25.1(16) . . . . ?
C49 C49 C50 O6 -2.8(12) 2_655 . . . ?
C49 C50 O6 C50 1.1(5) . . . 2_655 ?

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
C2 H2A F12'^b 0.99 2.56 3.494(9) 158.1 5_666 yes
C4 H4A O5 0.99 2.45 3.409(7) 162.9 8_556 yes
C8 H8A O5 0.99 2.42 3.366(6) 160.4 7 yes
C8 H8B F2^a 0.99 2.59 3.551(7) 165.3 6_565 yes
C9 H9A F2^a 0.99 2.47 3.426(8) 162.2 5_666 yes
C10 H10B F21'^b 0.99 2.55 3.10(2) 115.0 2_665 yes
C12 H12A F23'^b 0.99 2.09 2.983(15) 149.5 . yes
C12 H12B F10'^b 0.99 2.53 3.459(13) 156.3 2_655 yes
C47 H47B F22^a 0.99 2.49 3.422(12) 157.6 . yes
C48 H48A F11^a 0.99 2.59 3.472(12) 148.6 8_455 yes
C49 H49B F11^a 0.99 2.59 3.501(12) 152.8 2_655 yes
C2 H2A F12'^b 0.99 2.56 3.494(9) 158.1 5_666 yes
C4 H4A O5 0.99 2.45 3.409(7) 162.9 8_556 yes
C8 H8A O5 0.99 2.42 3.366(6) 160.4 7 yes
C8 H8B F2^a 0.99 2.59 3.551(7) 165.3 6_565 yes
C9 H9A F2^a 0.99 2.47 3.426(8) 162.2 5_666 yes
C10 H10B F21'^b 0.99 2.55 3.10(2) 115.0 2_665 yes
C12 H12A F23'^b 0.99 2.09 2.983(15) 149.5 . yes
C12 H12B F10'^b 0.99 2.53 3.459(13) 156.3 2_655 yes
C47 H47B F22^a 0.99 2.49 3.422(12) 157.6 . yes
C48 H48A F11^a 0.99 2.59 3.472(12) 148.6 8_455 yes
C49 H49B F11^a 0.99 2.59 3.501(12) 152.8 2_655 yes

_refine_diff_density_max         0.926
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.067

####################################################################### 
# 
# 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_5a
_database_code_depnum_ccdc_archive 'CCDC 2216376'
loop_
_audit_author_name
_audit_author_address
'Alex P. Andrews'
;IISER Thiruvananthapuram
India
;
_audit_update_record             
;
2022-10-30 deposited with the CCDC.	2023-01-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H12 B F24, 0.5(C18 H48 Mg2 N6)'
_chemical_formula_sum            'C41 H36 B F24 Mg N3'
_chemical_formula_weight         1061.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.79(3)
_cell_length_b                   13.69(3)
_cell_length_c                   14.16(3)
_cell_angle_alpha                94.01(5)
_cell_angle_beta                 99.53(5)
_cell_angle_gamma                96.29(5)
_cell_volume                     2419(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    2691
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      17.01

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      1.457
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_F_000             1072
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_min          0.038
_exptl_absorpt_coefficient_mu    0.162
_shelx_estimated_absorpt_T_min   0.988
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.989
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_diffrn_ambient_temperature      140(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            43978
_diffrn_reflns_av_unetI/netI     0.1334
_diffrn_reflns_av_R_equivalents  0.1354
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.990
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_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 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5511
_reflns_number_gt                3297
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP3- 2014.1(Farrugia, 1997) '
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.1374P)²+2.2299P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8511
_refine_ls_number_parameters     830
_refine_ls_number_restraints     293
_refine_ls_R_factor_all          0.2178
_refine_ls_R_factor_gt           0.0840
_refine_ls_wR_factor_ref         0.3082
_refine_ls_wR_factor_gt          0.2141
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0852(17) 0.2362(15) 0.6335(13) 0.145(6) Uani 0.684(13) 1 d D U P A 1
H1A H 0.059826 0.169110 0.601688 0.174 Uiso 1 1 calc DR U . A 1
H1B H 0.147346 0.229871 0.683609 0.174 Uiso 1 1 calc R U . A 1
C2 C 0.0084(16) 0.2629(14) 0.6791(14) 0.131(5) Uani 0.684(13) 1 d D U P A 1
H2A H 0.041140 0.282461 0.747144 0.157 Uiso 1 1 calc R U . A 1
H2B H -0.043546 0.203522 0.678504 0.157 Uiso 1 1 calc R U . A 1
C3 C -0.1675(13) 0.3029(17) 0.6274(14) 0.132(7) Uani 0.684(13) 1 d . U P A 1
H3A H -0.182710 0.256298 0.569655 0.198 Uiso 1 1 calc R U . A 1
H3B H -0.213442 0.355531 0.618957 0.198 Uiso 1 1 calc R U . A 1
H3C H -0.181473 0.268077 0.683111 0.198 Uiso 1 1 calc R U . A 1
C4 C -0.034(2) 0.4298(15) 0.7239(14) 0.145(8) Uani 0.684(13) 1 d . U P A 1
H4A H -0.062074 0.407208 0.779901 0.218 Uiso 1 1 calc R U . A 1
H4B H -0.068642 0.486217 0.701627 0.218 Uiso 1 1 calc R U . A 1
H4C H 0.043527 0.449602 0.741949 0.218 Uiso 1 1 calc R U . A 1
C6 C 0.1023(16) 0.2112(16) 0.4657(13) 0.159(6) Uani 0.684(13) 1 d D U P A 1
H6A H 0.149375 0.230203 0.419352 0.191 Uiso 1 1 calc R U . A 1
H6B H 0.123068 0.148729 0.489900 0.191 Uiso 1 1 calc DR U . A 1
C7 C -0.0002(17) 0.1926(14) 0.4165(15) 0.154(6) Uani 0.684(13) 1 d D U P A 1
H7A H -0.045530 0.158138 0.457158 0.185 Uiso 1 1 calc R U . A 1
H7B H -0.001492 0.148044 0.358006 0.185 Uiso 1 1 calc R U . A 1
C8 C -0.025(2) 0.3369(16) 0.3039(11) 0.173(9) Uani 0.684(13) 1 d . U P A 1
H8A H 0.050543 0.336206 0.300579 0.260 Uiso 1 1 calc R U . A 1
H8B H -0.041154 0.405345 0.309391 0.260 Uiso 1 1 calc R U . A 1
H8C H -0.068920 0.301669 0.245494 0.260 Uiso 1 1 calc R U . A 1
C8A C -0.1630(12) 0.2599(13) 0.3501(13) 0.143(7) Uani 0.684(13) 1 d . U P A 1
H8'1 H -0.192291 0.310791 0.311872 0.215 Uiso 1 1 calc R U . A 1
H8'2 H -0.200570 0.251844 0.404601 0.215 Uiso 1 1 calc R U . A 1
H8'3 H -0.172517 0.197264 0.309925 0.215 Uiso 1 1 calc R U . A 1
N1 N -0.0550(14) 0.3459(12) 0.6433(17) 0.088(4) Uani 0.684(13) 1 d . U P A 1
N3 N -0.0492(17) 0.2897(15) 0.3859(17) 0.089(5) Uani 0.684(13) 1 d . U P A 1
C1' C 0.147(3) 0.307(3) 0.6633(12) 0.140(6) Uani 0.316(13) 1 d D U P A 2
C2' C 0.057(3) 0.317(4) 0.700(3) 0.143(8) Uani 0.316(13) 1 d D U P A 2
C3' C -0.132(4) 0.250(4) 0.602(4) 0.169(14) Uani 0.316(13) 1 d D U P A 2
C4' C -0.100(5) 0.399(5) 0.690(4) 0.160(14) Uani 0.316(13) 1 d D U P A 2
C6' C 0.143(4) 0.231(4) 0.480(3) 0.161(8) Uani 0.316(13) 1 d D U P A 2
C7' C 0.076(4) 0.247(4) 0.399(4) 0.161(8) Uani 0.316(13) 1 d D U P A 2
C8' C -0.119(4) 0.206(3) 0.421(4) 0.163(12) Uani 0.316(13) 1 d D U P A 2
C8'' C 0.025(4) 0.276(4) 0.317(3) 0.157(9) Uani 0.316(13) 1 d D U P A 2
N1' N -0.047(3) 0.326(4) 0.644(4) 0.102(9) Uani 0.316(13) 1 d D U P A 2
N3' N -0.032(3) 0.268(4) 0.396(4) 0.089(9) Uani 0.316(13) 1 d D U P A 2
C5 C 0.2368(10) 0.3495(11) 0.5741(10) 0.167(5) Uani 1 1 d . U . . .
H5A H 0.247692 0.384640 0.517848 0.250 Uiso 1 1 calc R U . A 2
H5B H 0.288480 0.301756 0.584324 0.250 Uiso 1 1 calc R U . A 2
H5C H 0.246972 0.396911 0.630977 0.250 Uiso 1 1 calc R U . A 2
C9 C 0.5040(5) 0.2052(4) 0.6937(4) 0.0398(14) Uani 1 1 d . . . . .
C10 C 0.4445(5) 0.1126(4) 0.6619(4) 0.0442(15) Uani 1 1 d . . . . .
H10 H 0.431222 0.068218 0.708459 0.053 Uiso 1 1 calc R U . . .
C11 C 0.4035(5) 0.0828(4) 0.5638(5) 0.0483(16) Uani 1 1 d . . . . .
C12 C 0.4229(6) 0.1461(5) 0.4932(5) 0.0581(18) Uani 1 1 d . . . . .
H12 H 0.394271 0.127514 0.427311 0.070 Uiso 1 1 calc R U . . .
C13 C 0.4851(6) 0.2371(5) 0.5217(4) 0.0531(17) Uani 1 1 d . . . . .
C14 C 0.5223(5) 0.2663(5) 0.6191(4) 0.0475(16) Uani 1 1 d . . . . .
H14 H 0.561638 0.329878 0.636411 0.057 Uiso 1 1 calc R U . . .
C15 C 0.3334(6) -0.0130(5) 0.5376(6) 0.066(2) Uani 1 1 d . . . . .
C16 C 0.5078(8) 0.3070(7) 0.4486(6) 0.080(2) Uani 1 1 d . . . . .
C17 C 0.6774(4) 0.2104(4) 0.8350(4) 0.0365(14) Uani 1 1 d . . . . .
C18 C 0.7065(5) 0.1242(4) 0.7914(4) 0.0396(14) Uani 1 1 d . . . . .
H18 H 0.656915 0.087154 0.740628 0.048 Uiso 1 1 calc R U . . .
C19 C 0.8060(5) 0.0910(4) 0.8200(4) 0.0428(15) Uani 1 1 d . . . . .
C20 C 0.8816(5) 0.1448(5) 0.8948(5) 0.0524(17) Uani 1 1 d . . . . .
H20 H 0.948381 0.122063 0.915771 0.063 Uiso 1 1 calc R U . . .
C21 C 0.8565(5) 0.2305(5) 0.9365(4) 0.0501(16) Uani 1 1 d . . . . .
C22 C 0.7566(5) 0.2616(5) 0.9079(4) 0.0467(16) Uani 1 1 d . . . . .
H22 H 0.741222 0.320605 0.939388 0.056 Uiso 1 1 calc R U . . .
C23 C 0.8347(6) 0.0003(5) 0.7720(5) 0.0603(19) Uani 1 1 d . . . . .
C24 C 0.9414(8) 0.2945(9) 1.0120(7) 0.089(3) Uani 1 1 d D . . . .
C25 C 0.5516(5) 0.3616(4) 0.8244(4) 0.0429(15) Uani 1 1 d . . . . .
C26 C 0.6359(5) 0.4332(5) 0.8133(4) 0.0506(17) Uani 1 1 d . . . . .
H26 H 0.700439 0.411894 0.799383 0.061 Uiso 1 1 calc R U . . .
C27 C 0.6277(6) 0.5347(5) 0.8222(5) 0.0595(19) Uani 1 1 d . . . . .
C28 C 0.5359(6) 0.5684(5) 0.8419(5) 0.069(2) Uani 1 1 d . . . . .
H28 H 0.530807 0.637213 0.848973 0.082 Uiso 1 1 calc R U . . .
C29 C 0.4507(6) 0.5001(5) 0.8513(5) 0.0548(18) Uani 1 1 d . . . . .
C30 C 0.4577(5) 0.3986(5) 0.8446(4) 0.0474(16) Uani 1 1 d . . . . .
H30 H 0.398697 0.353958 0.853698 0.057 Uiso 1 1 calc R U . . .
C31 C 0.7231(8) 0.6041(7) 0.8065(9) 0.099(3) Uani 1 1 d D . . . .
C32 C 0.3456(7) 0.5333(6) 0.8687(7) 0.077(2) Uani 1 1 d D U . . .
C33 C 0.4838(5) 0.1872(4) 0.8833(4) 0.0399(15) Uani 1 1 d . . . . .
C34 C 0.5302(5) 0.1713(4) 0.9782(4) 0.0415(15) Uani 1 1 d . . . . .
H34 H 0.605100 0.188250 0.997766 0.050 Uiso 1 1 calc R U . . .
C35 C 0.4710(5) 0.1319(4) 1.0447(4) 0.0465(16) Uani 1 1 d . . . . .
C36 C 0.3607(5) 0.1068(5) 1.0188(5) 0.0556(18) Uani 1 1 d . . . . .
H36 H 0.319606 0.080928 1.063515 0.067 Uiso 1 1 calc R U . . .
C37 C 0.3125(5) 0.1206(5) 0.9265(5) 0.0574(18) Uani 1 1 d . . . . .
C38 C 0.3715(5) 0.1612(4) 0.8608(5) 0.0474(16) Uani 1 1 d . . . . .
H38 H 0.335135 0.171747 0.798895 0.057 Uiso 1 1 calc R U . . .
C39 C 0.1937(7) 0.0926(9) 0.8946(8) 0.094(3) Uani 1 1 d D U . . .
C40 C 0.5270(6) 0.1222(5) 1.1455(5) 0.0565(18) Uani 1 1 d D . . . .
B1 B 0.5547(5) 0.2412(5) 0.8082(5) 0.0351(16) Uani 1 1 d . . . . .
F1 F 0.8822(4) 0.0199(4) 0.6958(4) 0.1128(19) Uani 1 1 d . . . . .
F2 F 0.7508(4) -0.0661(3) 0.7351(4) 0.0988(16) Uani 1 1 d . . . . .
F3 F 0.9020(4) -0.0466(4) 0.8275(4) 0.1132(19) Uani 1 1 d . . . . .
F4 F 1.0050(4) 0.2416(4) 1.0655(4) 0.128(2) Uani 1 1 d . U . . .
F6 F 0.9039(6) 0.3539(7) 1.0679(7) 0.178(4) Uani 1 1 d . U . . .
F7 F 0.3593(4) -0.0815(3) 0.5976(3) 0.0933(15) Uani 1 1 d . . . . .
F8 F 0.3363(4) -0.0534(3) 0.4482(3) 0.0924(15) Uani 1 1 d . . . . .
F9 F 0.2291(4) -0.0042(3) 0.5378(4) 0.1049(17) Uani 1 1 d . . . . .
F14 F 0.8156(5) 0.5810(4) 0.8480(6) 0.142(2) Uani 1 1 d . . . . .
F15 F 0.7130(5) 0.6965(4) 0.8213(7) 0.161(3) Uani 1 1 d . U . . .
N2 N 0.1279(8) 0.2973(8) 0.5578(7) 0.128(3) Uani 1 1 d D U . . .
Mg1 Mg 0.00446(19) 0.39539(17) 0.51593(17) 0.0642(7) Uani 1 1 d . U . . .
F10 F 0.4620(7) 0.2784(5) 0.3617(4) 0.165(3) Uani 1 1 d . U . . .
F11 F 0.6066(6) 0.3178(7) 0.4395(6) 0.213(4) Uani 1 1 d . U . . .
F12 F 0.4824(8) 0.3924(4) 0.4632(4) 0.196(4) Uani 1 1 d . . . . .
F5 F 1.0069(7) 0.3546(6) 0.9733(5) 0.143(4) Uani 0.789(8) 1 d . . P B 1
F13 F 0.7387(5) 0.5962(5) 0.7114(6) 0.122(3) Uani 0.789(8) 1 d . . P B 1
F16 F 0.2977(9) 0.4804(8) 0.9265(9) 0.138(4) Uani 0.789(8) 1 d . U P B 1
F17 F 0.3617(8) 0.6169(6) 0.9259(8) 0.123(3) Uani 0.789(8) 1 d . U P B 1
F18 F 0.2753(8) 0.5356(13) 0.7876(7) 0.154(5) Uani 0.789(8) 1 d . . P B 1
F19 F 0.4701(9) 0.0739(9) 1.2008(7) 0.109(4) Uani 0.789(8) 1 d . . P B 1
F20 F 0.6134(7) 0.0739(7) 1.1484(6) 0.087(3) Uani 0.789(8) 1 d . . P B 1
F21 F 0.5687(8) 0.2087(5) 1.1965(5) 0.084(2) Uani 0.789(8) 1 d . . P B 1
F22 F 0.1418(5) 0.0614(10) 0.9613(6) 0.121(3) Uani 0.789(8) 1 d . . P B 1
F23 F 0.1413(8) 0.1616(12) 0.8561(12) 0.180(7) Uani 0.789(8) 1 d D . P B 1
F24 F 0.1716(11) 0.0176(14) 0.8203(13) 0.218(9) Uani 0.789(8) 1 d D . P B 1
F5' F 0.893(3) 0.267(3) 1.0865(19) 0.180(11) Uani 0.211(8) 1 d D U P B 2
F13' F 0.754(3) 0.645(3) 0.9021(16) 0.159(11) Uani 0.211(8) 1 d D U P B 2
F16' F 0.2616(16) 0.4653(15) 0.847(4) 0.105(14) Uani 0.211(8) 1 d D U P B 2
F17' F 0.338(2) 0.6293(12) 0.872(3) 0.072(8) Uani 0.211(8) 1 d D U P B 2
F18' F 0.324(2) 0.598(2) 0.804(2) 0.088(8) Uani 0.211(8) 1 d D U P B 2
F19' F 0.6321(13) 0.128(2) 1.157(2) 0.077(10) Uani 0.211(8) 1 d D U P B 2
F20' F 0.497(3) 0.191(2) 1.2028(18) 0.081(9) Uani 0.211(8) 1 d D . P B 2
F21' F 0.483(3) 0.0374(16) 1.169(2) 0.076(11) Uani 0.211(8) 1 d D U P B 2
F22' F 0.151(3) 0.175(2) 0.913(3) 0.122(15) Uani 0.211(8) 1 d D U P B 2
F23' F 0.165(3) 0.067(2) 0.8018(13) 0.076(7) Uani 0.211(8) 1 d D U P B 2
F24' F 0.164(3) 0.004(2) 0.921(3) 0.100(9) Uani 0.211(8) 1 d D U P B 2
H1 H 0.102(6) 0.513(6) 0.521(6) 0.120 Uiso 1 1 d . U . . .


_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 C2 1.331(15) . ?
C1 N2 1.538(17) . ?
C2 N1 1.533(19) . ?
C3 N1 1.47(2) . ?
C4 N1 1.53(2) . ?
C6 C7 1.367(17) . ?
C6 N2 1.659(19) . ?
C7 N3 1.59(3) . ?
C8 N3 1.43(2) . ?
C8A N3 1.46(2) . ?
N1 Mg1 2.19(2) . ?
N3 Mg1 2.22(3) . ?
C1' C2' 1.36(2) . ?
C1' N2 1.467(15) . ?
C1' C5 1.92(4) . ?
C2' N1' 1.454(16) . ?
C3' N1' 1.444(16) . ?
C4' N1' 1.442(16) . ?
C6' C7' 1.36(2) . ?
C6' N2 1.427(15) . ?
C7' C8'' 1.34(6) . ?
C7' N3' 1.428(16) . ?
C7' Mg1 2.84(5) . ?
C8' N3' 1.432(16) . ?
C8'' N3' 1.432(16) . ?
N1' Mg1 2.26(7) . ?
N3' Mg1 2.30(6) . ?
C5 N2 1.468(14) . ?
C9 C10 1.408(8) . ?
C9 C14 1.426(8) . ?
C9 B1 1.663(9) . ?
C10 C11 1.416(9) . ?
C11 C12 1.403(9) . ?
C11 C15 1.490(10) . ?
C12 C13 1.397(9) . ?
C13 C14 1.397(9) . ?
C13 C16 1.499(10) . ?
C15 F7 1.341(8) . ?
C15 F8 1.353(8) . ?
C15 F9 1.353(8) . ?
C16 F12 1.259(10) . ?
C16 F11 1.285(11) . ?
C16 F10 1.287(10) . ?
C17 C22 1.406(8) . ?
C17 C18 1.408(8) . ?
C17 B1 1.660(9) . ?
C18 C19 1.405(8) . ?
C19 C20 1.412(9) . ?
C19 C23 1.483(9) . ?
C20 C21 1.369(9) . ?
C21 C22 1.397(9) . ?
C21 C24 1.538(11) . ?
C23 F3 1.318(8) . ?
C23 F2 1.334(8) . ?
C23 F1 1.352(8) . ?
C24 F6 1.279(10) . ?
C24 F5 1.320(12) . ?
C24 F4 1.327(10) . ?
C24 F5' 1.361(15) . ?
C25 C26 1.413(9) . ?
C25 C30 1.416(8) . ?
C25 B1 1.653(9) . ?
C26 C27 1.404(9) . ?
C27 C28 1.370(10) . ?
C27 C31 1.518(12) . ?
C28 C29 1.387(10) . ?
C29 C30 1.399(9) . ?
C29 C32 1.516(10) . ?
C31 F15 1.292(10) . ?
C31 F14 1.312(10) . ?
C31 F13 1.392(13) . ?
C31 F13' 1.405(15) . ?
C32 F16 1.312(11) . ?
C32 F16' 1.322(14) . ?
C32 F17' 1.327(14) . ?
C32 F17 1.331(11) . ?
C32 F18' 1.335(14) . ?
C32 F18 1.341(12) . ?
C33 C38 1.417(9) . ?
C33 C34 1.418(8) . ?
C33 B1 1.667(9) . ?
C34 C35 1.402(8) . ?
C35 C36 1.396(9) . ?
C35 C40 1.509(10) . ?
C36 C37 1.385(9) . ?
C37 C38 1.399(9) . ?
C37 C39 1.509(11) . ?
C39 F22 1.311(11) . ?
C39 F23 1.314(15) . ?
C39 F23' 1.316(15) . ?
C39 F24' 1.335(14) . ?
C39 F22' 1.336(15) . ?
C39 F24 1.388(17) . ?
C40 F19 1.317(10) . ?
C40 F19' 1.320(15) . ?
C40 F21' 1.321(15) . ?
C40 F20' 1.329(14) . ?
C40 F20 1.345(10) . ?
C40 F21 1.350(10) . ?
F4 F5' 1.57(4) . ?
F6 F5' 1.24(4) . ?
F14 F13' 1.50(4) . ?
F15 F13' 1.44(4) . ?
N2 Mg1 2.217(9) . ?
Mg1 Mg1 2.941(7) 2_566 ?
F17' F18' 1.00(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 N2 122.5(12) . . ?
C1 C2 N1 119.4(14) . . ?
C7 C6 N2 117.8(13) . . ?
C6 C7 N3 113.1(19) . . ?
C3 N1 C4 110.3(15) . . ?
C3 N1 C2 105.0(15) . . ?
C4 N1 C2 107.3(19) . . ?
C3 N1 Mg1 115.7(14) . . ?
C4 N1 Mg1 110.3(13) . . ?
C2 N1 Mg1 107.7(11) . . ?
C8 N3 C8A 97(2) . . ?
C8 N3 C7 121.9(18) . . ?
C8A N3 C7 106.4(16) . . ?
C8 N3 Mg1 108.7(14) . . ?
C8A N3 Mg1 120.6(13) . . ?
C7 N3 Mg1 103.2(14) . . ?
C2' C1' N2 113(3) . . ?
C2' C1' C5 147(3) . . ?
N2 C1' C5 49.1(11) . . ?
C1' C2' N1' 125(4) . . ?
C7' C6' N2 109(4) . . ?
C8'' C7' C6' 169(6) . . ?
C8'' C7' N3' 62.3(16) . . ?
C6' C7' N3' 125(5) . . ?
C8'' C7' Mg1 93(3) . . ?
C6' C7' Mg1 86(3) . . ?
N3' C7' Mg1 54(3) . . ?
C7' C8'' N3' 62.0(16) . . ?
C4' N1' C3' 104(4) . . ?
C4' N1' C2' 112(5) . . ?
C3' N1' C2' 129(5) . . ?
C4' N1' Mg1 106(4) . . ?
C3' N1' Mg1 104(4) . . ?
C2' N1' Mg1 100(4) . . ?
C7' N3' C8'' 56(3) . . ?
C7' N3' C8' 127(5) . . ?
C8'' N3' C8' 139(6) . . ?
C7' N3' Mg1 97(4) . . ?
C8'' N3' Mg1 117(4) . . ?
C8' N3' Mg1 104(3) . . ?
N2 C5 C1' 49.1(11) . . ?
C10 C9 C14 114.9(5) . . ?
C10 C9 B1 123.8(5) . . ?
C14 C9 B1 121.2(5) . . ?
C9 C10 C11 122.9(6) . . ?
C12 C11 C10 119.9(6) . . ?
C12 C11 C15 120.8(6) . . ?
C10 C11 C15 119.2(6) . . ?
C13 C12 C11 118.8(6) . . ?
C14 C13 C12 120.4(6) . . ?
C14 C13 C16 119.0(7) . . ?
C12 C13 C16 120.5(7) . . ?
C13 C14 C9 123.0(6) . . ?
F7 C15 F8 106.2(6) . . ?
F7 C15 F9 106.4(7) . . ?
F8 C15 F9 104.9(6) . . ?
F7 C15 C11 112.8(6) . . ?
F8 C15 C11 113.2(6) . . ?
F9 C15 C11 112.7(6) . . ?
F12 C16 F11 106.6(9) . . ?
F12 C16 F10 104.3(8) . . ?
F11 C16 F10 101.2(8) . . ?
F12 C16 C13 115.5(7) . . ?
F11 C16 C13 112.8(8) . . ?
F10 C16 C13 115.0(8) . . ?
C22 C17 C18 114.8(5) . . ?
C22 C17 B1 123.6(5) . . ?
C18 C17 B1 121.3(5) . . ?
C19 C18 C17 122.4(6) . . ?
C18 C19 C20 120.1(5) . . ?
C18 C19 C23 121.2(6) . . ?
C20 C19 C23 118.8(6) . . ?
C21 C20 C19 118.6(6) . . ?
C20 C21 C22 120.4(6) . . ?
C20 C21 C24 119.2(6) . . ?
C22 C21 C24 120.3(6) . . ?
C21 C22 C17 123.6(6) . . ?
F3 C23 F2 106.6(6) . . ?
F3 C23 F1 105.2(6) . . ?
F2 C23 F1 104.0(6) . . ?
F3 C23 C19 114.4(6) . . ?
F2 C23 C19 113.9(6) . . ?
F1 C23 C19 111.9(6) . . ?
F6 C24 F5 102.5(11) . . ?
F6 C24 F4 108.5(9) . . ?
F5 C24 F4 104.5(9) . . ?
F6 C24 F5' 55.7(17) . . ?
F4 C24 F5' 72(2) . . ?
F6 C24 C21 114.6(8) . . ?
F5 C24 C21 112.9(8) . . ?
F4 C24 C21 112.9(9) . . ?
F5' C24 C21 93.1(17) . . ?
C26 C25 C30 115.8(6) . . ?
C26 C25 B1 124.0(5) . . ?
C30 C25 B1 120.1(5) . . ?
C27 C26 C25 122.2(6) . . ?
C28 C27 C26 120.7(7) . . ?
C28 C27 C31 122.1(7) . . ?
C26 C27 C31 117.2(7) . . ?
C27 C28 C29 118.6(6) . . ?
C28 C29 C30 121.7(6) . . ?
C28 C29 C32 120.7(7) . . ?
C30 C29 C32 117.6(7) . . ?
C29 C30 C25 121.0(6) . . ?
F15 C31 F14 113.5(8) . . ?
F15 C31 F13 102.4(9) . . ?
F14 C31 F13 98.9(10) . . ?
F15 C31 F13' 64.2(19) . . ?
F14 C31 F13' 67.0(19) . . ?
F15 C31 C27 114.1(10) . . ?
F14 C31 C27 114.1(8) . . ?
F13 C31 C27 112.2(8) . . ?
F13' C31 C27 96.9(17) . . ?
F16' C32 F17' 122.8(18) . . ?
F16 C32 F17 95.5(10) . . ?
F16' C32 F18' 103(2) . . ?
F17' C32 F18' 44.2(16) . . ?
F16 C32 F18 107.7(10) . . ?
F17 C32 F18 113.7(10) . . ?
F16 C32 C29 114.2(8) . . ?
F16' C32 C29 115.5(12) . . ?
F17' C32 C29 117.6(15) . . ?
F17 C32 C29 111.1(8) . . ?
F18' C32 C29 104.8(15) . . ?
F18 C32 C29 113.4(8) . . ?
C38 C33 C34 114.5(5) . . ?
C38 C33 B1 123.1(5) . . ?
C34 C33 B1 122.2(5) . . ?
C35 C34 C33 123.3(6) . . ?
C36 C35 C34 120.0(6) . . ?
C36 C35 C40 120.6(6) . . ?
C34 C35 C40 119.3(6) . . ?
C37 C36 C35 118.5(6) . . ?
C36 C37 C38 121.4(6) . . ?
C36 C37 C39 120.3(7) . . ?
C38 C37 C39 118.3(7) . . ?
C37 C38 C33 122.3(6) . . ?
F22 C39 F23 105.9(10) . . ?
F23' C39 F24' 95(2) . . ?
F23' C39 F22' 107(2) . . ?
F24' C39 F22' 126(3) . . ?
F22 C39 F24 105.6(12) . . ?
F23 C39 F24 101.5(11) . . ?
F22 C39 C37 115.3(9) . . ?
F23 C39 C37 115.7(10) . . ?
F23' C39 C37 113.9(17) . . ?
F24' C39 C37 110.1(16) . . ?
F22' C39 C37 105(2) . . ?
F24 C39 C37 111.5(10) . . ?
F19' C40 F21' 112(2) . . ?
F19' C40 F20' 111(2) . . ?
F21' C40 F20' 105(2) . . ?
F19 C40 F20 103.3(8) . . ?
F19 C40 F21 105.9(8) . . ?
F20 C40 F21 101.9(8) . . ?
F19 C40 C35 116.2(8) . . ?
F19' C40 C35 115.4(15) . . ?
F21' C40 C35 105.2(17) . . ?
F20' C40 C35 107.0(14) . . ?
F20 C40 C35 113.4(6) . . ?
F21 C40 C35 114.6(6) . . ?
C25 B1 C17 112.5(5) . . ?
C25 B1 C9 107.6(5) . . ?
C17 B1 C9 110.0(4) . . ?
C25 B1 C33 107.9(5) . . ?
C17 B1 C33 106.7(5) . . ?
C9 B1 C33 112.3(5) . . ?
C24 F4 F5' 55.2(11) . . ?
F5' F6 C24 65.5(11) . . ?
C31 F14 F13' 59.5(11) . . ?
C31 F15 F13' 61.7(11) . . ?
C6' N2 C1' 140(3) . . ?
C6' N2 C5 95(2) . . ?
C1' N2 C5 82(2) . . ?
C5 N2 C1 122.3(12) . . ?
C5 N2 C6 114.1(11) . . ?
C1 N2 C6 98.6(12) . . ?
C6' N2 Mg1 113(2) . . ?
C1' N2 Mg1 104.8(16) . . ?
C5 N2 Mg1 112.7(8) . . ?
C1 N2 Mg1 104.7(7) . . ?
C6 N2 Mg1 101.7(8) . . ?
N1 Mg1 N2 83.1(5) . . ?
N1 Mg1 N3 113.2(7) . . ?
N2 Mg1 N3 85.9(6) . . ?
N2 Mg1 N1' 76.5(11) . . ?
N2 Mg1 N3' 76.0(13) . . ?
N1' Mg1 N3' 103.9(17) . . ?
N2 Mg1 C7' 51.4(10) . . ?
N1' Mg1 C7' 108.5(17) . . ?
N3' Mg1 C7' 29.9(8) . . ?
N1 Mg1 Mg1 116.2(4) . 2_566 ?
N2 Mg1 Mg1 137.9(3) . 2_566 ?
N3 Mg1 Mg1 115.3(5) . 2_566 ?
N1' Mg1 Mg1 123.4(13) . 2_566 ?
N3' Mg1 Mg1 124.4(13) . 2_566 ?
C7' Mg1 Mg1 128.1(11) . 2_566 ?
F6 F5' C24 58.8(12) . . ?
F6 F5' F4 96.9(16) . . ?
C24 F5' F4 53.1(12) . . ?
C31 F13' F15 54.1(11) . . ?
C31 F13' F14 53.6(11) . . ?
F15 F13' F14 95.6(14) . . ?
F18' F17' C32 68.3(13) . . ?
F17' F18' C32 67.5(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C1 C2 N1 12(3) . . . . ?
N2 C6 C7 N3 50(3) . . . . ?
C1 C2 N1 C3 125(2) . . . . ?
C1 C2 N1 C4 -117(2) . . . . ?
C1 C2 N1 Mg1 1(3) . . . . ?
C6 C7 N3 C8 80(3) . . . . ?
C6 C7 N3 C8A -170.1(19) . . . . ?
C6 C7 N3 Mg1 -42(2) . . . . ?
N2 C1' C2' N1' -5(7) . . . . ?
C5 C1' C2' N1' 44(10) . . . . ?
N2 C6' C7' C8'' 89(25) . . . . ?
N2 C6' C7' N3' -40(8) . . . . ?
N2 C6' C7' Mg1 0(4) . . . . ?
C6' C7' C8'' N3' -134(25) . . . . ?
Mg1 C7' C8'' N3' -45(3) . . . . ?
C1' C2' N1' C4' -139(6) . . . . ?
C1' C2' N1' C3' 90(9) . . . . ?
C1' C2' N1' Mg1 -27(6) . . . . ?
C6' C7' N3' C8'' 170(7) . . . . ?
Mg1 C7' N3' C8'' 118(4) . . . . ?
C8'' C7' N3' C8' 129(7) . . . . ?
C6' C7' N3' C8' -61(9) . . . . ?
Mg1 C7' N3' C8' -113(6) . . . . ?
C8'' C7' N3' Mg1 -118(4) . . . . ?
C6' C7' N3' Mg1 52(6) . . . . ?
C7' C8'' N3' C8' -109(8) . . . . ?
C7' C8'' N3' Mg1 79(4) . . . . ?
C14 C9 C10 C11 -1.4(8) . . . . ?
B1 C9 C10 C11 -178.9(5) . . . . ?
C9 C10 C11 C12 0.9(9) . . . . ?
C9 C10 C11 C15 -174.8(6) . . . . ?
C10 C11 C12 C13 1.6(9) . . . . ?
C15 C11 C12 C13 177.1(6) . . . . ?
C11 C12 C13 C14 -3.4(9) . . . . ?
C11 C12 C13 C16 180.0(7) . . . . ?
C12 C13 C14 C9 2.9(9) . . . . ?
C16 C13 C14 C9 179.5(7) . . . . ?
C10 C9 C14 C13 -0.4(8) . . . . ?
B1 C9 C14 C13 177.1(5) . . . . ?
C12 C11 C15 F7 151.6(6) . . . . ?
C10 C11 C15 F7 -32.8(9) . . . . ?
C12 C11 C15 F8 30.9(9) . . . . ?
C10 C11 C15 F8 -153.5(6) . . . . ?
C12 C11 C15 F9 -87.9(8) . . . . ?
C10 C11 C15 F9 87.7(8) . . . . ?
C14 C13 C16 F12 -51.9(12) . . . . ?
C12 C13 C16 F12 124.8(9) . . . . ?
C14 C13 C16 F11 71.2(10) . . . . ?
C12 C13 C16 F11 -112.1(10) . . . . ?
C14 C13 C16 F10 -173.5(8) . . . . ?
C12 C13 C16 F10 3.2(12) . . . . ?
C22 C17 C18 C19 1.3(8) . . . . ?
B1 C17 C18 C19 -173.1(5) . . . . ?
C17 C18 C19 C20 -0.3(8) . . . . ?
C17 C18 C19 C23 -179.5(6) . . . . ?
C18 C19 C20 C21 -1.6(9) . . . . ?
C23 C19 C20 C21 177.6(6) . . . . ?
C19 C20 C21 C22 2.4(9) . . . . ?
C19 C20 C21 C24 -174.8(7) . . . . ?
C20 C21 C22 C17 -1.4(10) . . . . ?
C24 C21 C22 C17 175.7(7) . . . . ?
C18 C17 C22 C21 -0.5(8) . . . . ?
B1 C17 C22 C21 173.8(6) . . . . ?
C18 C19 C23 F3 -151.1(6) . . . . ?
C20 C19 C23 F3 29.8(9) . . . . ?
C18 C19 C23 F2 -28.2(9) . . . . ?
C20 C19 C23 F2 152.7(6) . . . . ?
C18 C19 C23 F1 89.4(8) . . . . ?
C20 C19 C23 F1 -89.7(8) . . . . ?
C20 C21 C24 F6 -159.1(10) . . . . ?
C22 C21 C24 F6 23.8(15) . . . . ?
C20 C21 C24 F5 84.1(10) . . . . ?
C22 C21 C24 F5 -93.1(9) . . . . ?
C20 C21 C24 F4 -34.2(12) . . . . ?
C22 C21 C24 F4 148.6(7) . . . . ?
C20 C21 C24 F5' -106(2) . . . . ?
C22 C21 C24 F5' 77(2) . . . . ?
C30 C25 C26 C27 0.3(9) . . . . ?
B1 C25 C26 C27 176.2(6) . . . . ?
C25 C26 C27 C28 -0.2(10) . . . . ?
C25 C26 C27 C31 -178.7(7) . . . . ?
C26 C27 C28 C29 -1.1(11) . . . . ?
C31 C27 C28 C29 177.3(8) . . . . ?
C27 C28 C29 C30 2.3(10) . . . . ?
C27 C28 C29 C32 -177.3(7) . . . . ?
C28 C29 C30 C25 -2.3(10) . . . . ?
C32 C29 C30 C25 177.3(6) . . . . ?
C26 C25 C30 C29 0.9(8) . . . . ?
B1 C25 C30 C29 -175.1(5) . . . . ?
C28 C27 C31 F15 5.4(14) . . . . ?
C26 C27 C31 F15 -176.1(8) . . . . ?
C28 C27 C31 F14 138.1(9) . . . . ?
C26 C27 C31 F14 -43.5(13) . . . . ?
C28 C27 C31 F13 -110.5(10) . . . . ?
C26 C27 C31 F13 67.9(10) . . . . ?
C28 C27 C31 F13' 70(2) . . . . ?
C26 C27 C31 F13' -111(2) . . . . ?
C28 C29 C32 F16 -143.4(10) . . . . ?
C30 C29 C32 F16 36.9(12) . . . . ?
C28 C29 C32 F16' 160(3) . . . . ?
C30 C29 C32 F16' -20(3) . . . . ?
C28 C29 C32 F17' 2(2) . . . . ?
C30 C29 C32 F17' -178(2) . . . . ?
C28 C29 C32 F17 -36.8(12) . . . . ?
C30 C29 C32 F17 143.6(9) . . . . ?
C28 C29 C32 F18' 47(2) . . . . ?
C30 C29 C32 F18' -132(2) . . . . ?
C28 C29 C32 F18 92.7(13) . . . . ?
C30 C29 C32 F18 -86.9(13) . . . . ?
C38 C33 C34 C35 0.8(8) . . . . ?
B1 C33 C34 C35 175.8(5) . . . . ?
C33 C34 C35 C36 -0.5(8) . . . . ?
C33 C34 C35 C40 -177.2(5) . . . . ?
C34 C35 C36 C37 0.9(9) . . . . ?
C40 C35 C36 C37 177.6(6) . . . . ?
C35 C36 C37 C38 -1.8(10) . . . . ?
C35 C36 C37 C39 178.8(7) . . . . ?
C36 C37 C38 C33 2.3(10) . . . . ?
C39 C37 C38 C33 -178.3(7) . . . . ?
C34 C33 C38 C37 -1.7(8) . . . . ?
B1 C33 C38 C37 -176.7(5) . . . . ?
C36 C37 C39 F22 4.0(14) . . . . ?
C38 C37 C39 F22 -175.5(10) . . . . ?
C36 C37 C39 F23 128.2(13) . . . . ?
C38 C37 C39 F23 -51.2(16) . . . . ?
C36 C37 C39 F23' -151.2(19) . . . . ?
C38 C37 C39 F23' 29(2) . . . . ?
C36 C37 C39 F24' -46(2) . . . . ?
C38 C37 C39 F24' 135(2) . . . . ?
C36 C37 C39 F22' 92(2) . . . . ?
C38 C37 C39 F22' -87(2) . . . . ?
C36 C37 C39 F24 -116.5(14) . . . . ?
C38 C37 C39 F24 64.1(16) . . . . ?
C36 C35 C40 F19 11.3(11) . . . . ?
C34 C35 C40 F19 -172.1(8) . . . . ?
C36 C35 C40 F19' 166.3(17) . . . . ?
C34 C35 C40 F19' -17.0(18) . . . . ?
C36 C35 C40 F21' 42.2(19) . . . . ?
C34 C35 C40 F21' -141.2(18) . . . . ?
C36 C35 C40 F20' -69.1(19) . . . . ?
C34 C35 C40 F20' 107.6(19) . . . . ?
C36 C35 C40 F20 130.8(8) . . . . ?
C34 C35 C40 F20 -52.6(9) . . . . ?
C36 C35 C40 F21 -112.8(8) . . . . ?
C34 C35 C40 F21 63.8(9) . . . . ?
C26 C25 B1 C17 30.6(8) . . . . ?
C30 C25 B1 C17 -153.7(5) . . . . ?
C26 C25 B1 C9 -90.7(6) . . . . ?
C30 C25 B1 C9 85.0(6) . . . . ?
C26 C25 B1 C33 147.9(5) . . . . ?
C30 C25 B1 C33 -36.4(7) . . . . ?
C22 C17 B1 C25 33.0(7) . . . . ?
C18 C17 B1 C25 -153.1(5) . . . . ?
C22 C17 B1 C9 153.0(5) . . . . ?
C18 C17 B1 C9 -33.1(7) . . . . ?
C22 C17 B1 C33 -85.0(6) . . . . ?
C18 C17 B1 C33 88.9(6) . . . . ?
C10 C9 B1 C25 -146.6(5) . . . . ?
C14 C9 B1 C25 36.1(7) . . . . ?
C10 C9 B1 C17 90.6(6) . . . . ?
C14 C9 B1 C17 -86.7(6) . . . . ?
C10 C9 B1 C33 -28.0(7) . . . . ?
C14 C9 B1 C33 154.7(5) . . . . ?
C38 C33 B1 C25 85.6(6) . . . . ?
C34 C33 B1 C25 -88.9(6) . . . . ?
C38 C33 B1 C17 -153.3(5) . . . . ?
C34 C33 B1 C17 32.1(7) . . . . ?
C38 C33 B1 C9 -32.8(7) . . . . ?
C34 C33 B1 C9 152.7(5) . . . . ?
F6 C24 F4 F5' 42.6(16) . . . . ?
C21 C24 F4 F5' -86(2) . . . . ?
F4 C24 F6 F5' -51(2) . . . . ?
C21 C24 F6 F5' 76(2) . . . . ?
F15 C31 F14 F13' 45.6(18) . . . . ?
C27 C31 F14 F13' -87.3(19) . . . . ?
F14 C31 F15 F13' -46.9(18) . . . . ?
C27 C31 F15 F13' 86.0(19) . . . . ?
C7' C6' N2 C1' 159(4) . . . . ?
C7' C6' N2 C5 -117(4) . . . . ?
C7' C6' N2 Mg1 0(5) . . . . ?
C2' C1' N2 C6' -124(5) . . . . ?
C5 C1' N2 C6' 89(5) . . . . ?
C2' C1' N2 C5 147(4) . . . . ?
C2' C1' N2 Mg1 36(4) . . . . ?
C5 C1' N2 Mg1 -111.4(10) . . . . ?
C1' C5 N2 C6' -139(3) . . . . ?
C1' C5 N2 Mg1 102.8(18) . . . . ?
C2 C1 N2 C5 112(2) . . . . ?
C2 C1 N2 C6 -122(2) . . . . ?
C2 C1 N2 Mg1 -17(2) . . . . ?
C7 C6 N2 C5 -149.4(19) . . . . ?
C7 C6 N2 C1 79(2) . . . . ?
C7 C6 N2 Mg1 -28(2) . . . . ?
C24 F6 F5' F4 38.7(10) . . . . ?
F4 C24 F5' F6 129.1(15) . . . . ?
C21 C24 F5' F6 -117.9(12) . . . . ?
F6 C24 F5' F4 -129.1(15) . . . . ?
C21 C24 F5' F4 113.1(8) . . . . ?
C24 F4 F5' F6 -42.0(12) . . . . ?
F14 C31 F13' F15 133.3(14) . . . . ?
C27 C31 F13' F15 -113.4(10) . . . . ?
F15 C31 F13' F14 -133.3(14) . . . . ?
C27 C31 F13' F14 113.3(9) . . . . ?
C31 F15 F13' F14 36.0(10) . . . . ?
C31 F14 F13' F15 -36.3(10) . . . . ?
F16' C32 F17' F18' -73(4) . . . . ?
C29 C32 F17' F18' 83(3) . . . . ?
F16' C32 F18' F17' 124(3) . . . . ?
C29 C32 F18' F17' -115(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C8 H8C F5'^b 0.96 2.29 3.16(4) 149.0 1_454 yes
C8 H8C F5'^b 0.96 2.29 3.16(4) 149.0 1_454 yes


_refine_diff_density_max         0.500
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.062

# start Validation Reply Form
_vrf_PLAT340_5a                  
;
PROBLEM: Low Bond Precision on  C-C Bonds
RESPONSE: The crystal is having heavy disorder and the resolution
 of the collected data was low.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_4a
_database_code_depnum_ccdc_archive 'CCDC 2216375'
loop_
_audit_author_name
_audit_author_address
'Alex P. Andrews'
;IISER Thiruvananthapuram
India
;
_audit_update_record             
;
2022-10-30 deposited with the CCDC.	2023-01-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C126 H166 B4 F48 Mg4 N6 O12'
_chemical_formula_weight         3009.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   13.0441(13)
_cell_length_b                   16.924(2)
_cell_length_c                   19.3835(17)
_cell_angle_alpha                104.003(4)
_cell_angle_beta                 102.788(3)
_cell_angle_gamma                112.038(3)
_cell_volume                     3609.3(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9886
_cell_measurement_theta_min      2.8
_cell_measurement_theta_max      24.8

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_F_000             1560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.038
_exptl_absorpt_coefficient_mu    0.145
_shelx_estimated_absorpt_T_min   0.984
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            86138
_diffrn_reflns_av_unetI/netI     0.0863
_diffrn_reflns_av_R_equivalents  0.1088
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.702
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_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 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12719
_reflns_number_gt                7211
_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, 2016)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'

_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)+(0.0936P)²+4.4943P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12719
_refine_ls_number_parameters     1157
_refine_ls_number_restraints     1122
_refine_ls_R_factor_all          0.1367
_refine_ls_R_factor_gt           0.0707
_refine_ls_wR_factor_ref         0.2136
_refine_ls_wR_factor_gt          0.1710
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.038
_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 0.2543(4) 0.1404(4) 0.3069(3) 0.0482(13) Uani 1 1 d . . . . .
H1A H 0.282469 0.200838 0.342499 0.072 Uiso 1 1 calc R U . . .
H1B H 0.235676 0.097237 0.332019 0.072 Uiso 1 1 calc R U . . .
H1C H 0.184797 0.125855 0.266419 0.072 Uiso 1 1 calc R U . . .
C2 C 0.3773(5) 0.2076(3) 0.2416(3) 0.0449(12) Uani 1 1 d . . . . .
H2A H 0.309723 0.194209 0.200255 0.067 Uiso 1 1 calc R U . . .
H2B H 0.440302 0.208698 0.223358 0.067 Uiso 1 1 calc R U . . .
H2C H 0.402090 0.266052 0.279252 0.067 Uiso 1 1 calc R U . . .
C3 C 0.4520(4) 0.1563(3) 0.3382(2) 0.0332(10) Uani 1 1 d . . . . .
H3A H 0.427856 0.124928 0.371908 0.040 Uiso 1 1 calc R U . . .
H3B H 0.493483 0.221438 0.367279 0.040 Uiso 1 1 calc R U . . .
C4 C 0.5333(4) 0.1265(3) 0.3080(2) 0.0309(10) Uani 1 1 d . . . . .
H4A H 0.565017 0.163412 0.279525 0.037 Uiso 1 1 calc R U . . .
H4B H 0.598825 0.136493 0.350139 0.037 Uiso 1 1 calc R U . . .
C5 C 0.4485(4) -0.0314(3) 0.3034(2) 0.0346(10) Uani 1 1 d . . . . .
H5A H 0.430541 -0.003628 0.346151 0.042 Uiso 1 1 calc R U . . .
H5B H 0.517857 -0.039095 0.322948 0.042 Uiso 1 1 calc R U . . .
C6 C 0.3454(4) -0.1235(3) 0.2539(3) 0.0379(11) Uani 1 1 d . . . . .
H6A H 0.365820 -0.152883 0.213239 0.046 Uiso 1 1 calc R U . . .
H6B H 0.329022 -0.162063 0.283818 0.046 Uiso 1 1 calc R U . . .
C7 C 0.1802(4) -0.1018(4) 0.2768(3) 0.0460(12) Uani 1 1 d . . . . .
H7A H 0.153683 -0.155302 0.290103 0.069 Uiso 1 1 calc R U . . .
H7B H 0.113851 -0.092624 0.255216 0.069 Uiso 1 1 calc R U . . .
H7C H 0.234838 -0.049609 0.321457 0.069 Uiso 1 1 calc R U . . .
C8 C 0.1528(4) -0.1985(3) 0.1561(3) 0.0466(13) Uani 1 1 d . . . . .
H8A H 0.129927 -0.249153 0.173079 0.070 Uiso 1 1 calc R U . . .
H8B H 0.188078 -0.209426 0.118607 0.070 Uiso 1 1 calc R U . . .
H8C H 0.084465 -0.191509 0.134375 0.070 Uiso 1 1 calc R U . . .
C9 C 0.5470(4) 0.0104(3) 0.2160(2) 0.0374(11) Uani 1 1 d . . . . .
H9A H 0.561679 0.049167 0.186772 0.056 Uiso 1 1 calc R U . . .
H9B H 0.507176 -0.052393 0.182661 0.056 Uiso 1 1 calc R U . . .
H9C H 0.620591 0.022269 0.250928 0.056 Uiso 1 1 calc R U . . .
C10 C 0.0853(4) -0.2218(3) -0.0484(2) 0.0373(11) Uani 1 1 d . U . . .
H10A H 0.102728 -0.251598 -0.013752 0.045 Uiso 1 1 calc R U . . .
H10B H 0.158991 -0.178291 -0.048795 0.045 Uiso 1 1 calc R U . . .
C11 C 0.0101(4) -0.2910(4) -0.1268(3) 0.0523(13) Uani 1 1 d . U . . .
H11A H 0.038637 -0.270323 -0.164444 0.063 Uiso 1 1 calc R U . . .
H11B H 0.010455 -0.349191 -0.131129 0.063 Uiso 1 1 calc R U . . .
C12 C -0.1081(5) -0.2994(5) -0.1370(4) 0.089(2) Uani 1 1 d . U . . .
H12A H -0.134896 -0.283849 -0.180243 0.106 Uiso 1 1 calc R U . . .
H12B H -0.162569 -0.361827 -0.146256 0.106 Uiso 1 1 calc R U . . .
C13 C -0.1046(4) -0.2378(3) -0.0686(3) 0.0587(15) Uani 1 1 d . U . . .
H13A H -0.147464 -0.204295 -0.081555 0.070 Uiso 1 1 calc R U . . .
H13B H -0.140219 -0.271878 -0.039460 0.070 Uiso 1 1 calc R U . . .
C14 C 0.1412(3) 0.0407(3) -0.0787(2) 0.0250(9) Uani 1 1 d . . . . .
C15 C 0.1493(4) 0.1166(3) -0.1102(2) 0.0354(10) Uani 1 1 d . . . . .
H15A H 0.176703 0.172980 -0.069091 0.053 Uiso 1 1 calc R U . . .
H15B H 0.072768 0.101041 -0.143839 0.053 Uiso 1 1 calc R U . . .
H15C H 0.203359 0.123562 -0.137356 0.053 Uiso 1 1 calc R U . . .
C16 C 0.0809(4) -0.0507(3) -0.1457(2) 0.0339(10) Uani 1 1 d . . . . .
H16A H -0.000110 -0.065463 -0.169318 0.051 Uiso 1 1 calc R U . . .
H16B H 0.084740 -0.097973 -0.127604 0.051 Uiso 1 1 calc R U . . .
H16C H 0.120386 -0.045910 -0.181890 0.051 Uiso 1 1 calc R U . . .
C17 C 0.2646(3) 0.0579(3) -0.0285(2) 0.0261(9) Uani 1 1 d . . . . .
C18 C 0.3364(4) 0.0377(3) -0.0760(2) 0.0357(11) Uani 1 1 d . . . . .
H18A H 0.415190 0.057228 -0.043299 0.054 Uiso 1 1 calc R U . . .
H18B H 0.339001 0.070001 -0.110547 0.054 Uiso 1 1 calc R U . . .
H18C H 0.300527 -0.026700 -0.104040 0.054 Uiso 1 1 calc R U . . .
C19 C 0.3345(4) 0.1555(3) 0.0288(2) 0.0332(10) Uani 1 1 d . . . . .
H19A H 0.287659 0.168915 0.057256 0.050 Uiso 1 1 calc R U . . .
H19B H 0.354595 0.197243 0.002565 0.050 Uiso 1 1 calc R U . . .
H19C H 0.405373 0.161732 0.062768 0.050 Uiso 1 1 calc R U . . .
C20 C 0.1436(3) 0.3712(3) 0.5701(2) 0.0260(9) Uani 1 1 d . . . . .
C21 C 0.1759(4) 0.4640(3) 0.5864(2) 0.0337(10) Uani 1 1 d . . . . .
H21 H 0.199401 0.501652 0.636497 0.040 Uiso 1 1 calc R U . . .
C22 C 0.1743(4) 0.5020(3) 0.5306(3) 0.0394(11) Uani 1 1 d . . . . .
C23 C 0.1392(4) 0.4490(3) 0.4553(3) 0.0464(12) Uani 1 1 d . . . . .
H23 H 0.138179 0.474599 0.417975 0.056 Uiso 1 1 calc R U . . .
C24 C 0.1055(5) 0.3570(3) 0.4373(3) 0.0442(12) Uani 1 1 d . . . . .
C25 C 0.1073(4) 0.3190(3) 0.4931(2) 0.0362(11) Uani 1 1 d . . . . .
H25 H 0.083564 0.256590 0.478940 0.043 Uiso 1 1 calc R U . . .
C26 C 0.2117(6) 0.6024(4) 0.5511(3) 0.0641(17) Uani 1 1 d D . . . .
C27 C 0.0670(6) 0.2987(4) 0.3565(3) 0.0669(18) Uani 1 1 d D . . . .
C28 C -0.0020(3) 0.3024(3) 0.6339(2) 0.0242(9) Uani 1 1 d . . . . .
C29 C -0.0240(4) 0.3658(3) 0.6812(2) 0.0298(10) Uani 1 1 d . . . . .
H29 H 0.039832 0.418014 0.718172 0.036 Uiso 1 1 calc R U . . .
C30 C -0.1375(4) 0.3543(3) 0.6756(2) 0.0309(10) Uani 1 1 d . . . . .
C31 C -0.2351(4) 0.2770(3) 0.6219(2) 0.0287(9) Uani 1 1 d . . . . .
H31 H -0.311169 0.268432 0.618053 0.034 Uiso 1 1 calc R U . . .
C32 C -0.2157(3) 0.2129(3) 0.5742(2) 0.0248(9) Uani 1 1 d . . . . .
C33 C -0.1025(3) 0.2254(3) 0.5798(2) 0.0246(9) Uani 1 1 d . . . . .
H33 H -0.092793 0.181210 0.546542 0.029 Uiso 1 1 calc R U . . .
C34 C -0.3205(4) 0.1279(3) 0.5179(2) 0.0332(10) Uani 1 1 d D . . . .
C35 C -0.1534(4) 0.4256(3) 0.7270(3) 0.0470(13) Uani 1 1 d D . . . .
C36 C 0.1509(3) 0.2321(3) 0.6123(2) 0.0231(9) Uani 1 1 d . . . . .
C37 C 0.2432(4) 0.2334(3) 0.5863(2) 0.0293(10) Uani 1 1 d . . . . .
H37 H 0.287271 0.284667 0.576979 0.035 Uiso 1 1 calc R U . . .
C38 C 0.2716(4) 0.1612(3) 0.5740(2) 0.0337(10) Uani 1 1 d . . . . .
C39 C 0.2081(4) 0.0838(3) 0.5871(2) 0.0357(11) Uani 1 1 d . . . . .
H39 H 0.226059 0.034870 0.578198 0.043 Uiso 1 1 calc R U . . .
C40 C 0.1179(4) 0.0808(3) 0.6135(2) 0.0293(10) Uani 1 1 d . . . . .
C41 C 0.0906(3) 0.1536(3) 0.6264(2) 0.0262(9) Uani 1 1 d . . . . .
H41 H 0.029773 0.149941 0.645046 0.031 Uiso 1 1 calc R U . . .
C42 C 0.3702(4) 0.1641(3) 0.5463(3) 0.0480(13) Uani 1 1 d D . . . .
C43 C 0.0491(4) -0.0016(3) 0.6297(3) 0.0416(12) Uani 1 1 d D . . . .
C44 C 0.2311(3) 0.3867(3) 0.7178(2) 0.0267(9) Uani 1 1 d . . . . .
C45 C 0.3444(4) 0.4502(3) 0.7297(2) 0.0322(10) Uani 1 1 d . . . . .
H45 H 0.362120 0.462928 0.688503 0.039 Uiso 1 1 calc R U . . .
C46 C 0.4324(4) 0.4955(3) 0.8009(3) 0.0390(11) Uani 1 1 d . . . . .
C47 C 0.4110(4) 0.4785(3) 0.8631(3) 0.0414(12) Uani 1 1 d . . . . .
H47 H 0.469890 0.508789 0.910701 0.050 Uiso 1 1 calc R U . . .
C48 C 0.2990(4) 0.4149(3) 0.8533(2) 0.0371(11) Uani 1 1 d . . . . .
C49 C 0.2116(4) 0.3705(3) 0.7826(2) 0.0319(10) Uani 1 1 d . . . . .
H49 H 0.137265 0.328354 0.777690 0.038 Uiso 1 1 calc R U . . .
C50 C 0.5541(5) 0.5608(4) 0.8092(3) 0.0614(17) Uani 1 1 d D . . . .
C51 C 0.2773(5) 0.3949(4) 0.9203(3) 0.0536(14) Uani 1 1 d D . . . .
C56 C 0.4217(9) 0.7084(6) 0.1043(4) 0.140(4) Uani 1 1 d D . . . .
H56A H 0.447315 0.681484 0.065636 0.168 Uiso 1 1 calc R U . . .
H56B H 0.350334 0.711081 0.079730 0.168 Uiso 1 1 calc R U . . .
C57 C 0.4017(8) 0.6567(6) 0.1522(4) 0.128(3) Uani 1 1 d D . . . .
H57A H 0.398282 0.597568 0.129498 0.154 Uiso 1 1 calc R U . . .
H57B H 0.327735 0.647075 0.160184 0.154 Uiso 1 1 calc R U . . .
C58 C 0.5019(7) 0.7103(5) 0.2252(4) 0.107(3) Uani 1 1 d D . . . .
H58A H 0.476442 0.734289 0.265270 0.129 Uiso 1 1 calc R U . . .
H58B H 0.537661 0.673192 0.239944 0.129 Uiso 1 1 calc R U . . .
C59 C 0.5823(7) 0.7826(6) 0.2094(5) 0.102(2) Uani 1 1 d D . . . .
H59A H 0.624698 0.838425 0.253639 0.122 Uiso 1 1 calc R U . . .
H59B H 0.638561 0.765992 0.192510 0.122 Uiso 1 1 calc R U . . .
B1 B 0.3367(4) -0.0063(3) 0.0669(3) 0.0249(10) Uani 1 1 d . U . . .
B2 B 0.1305(4) 0.3231(3) 0.6334(3) 0.0255(10) Uani 1 1 d . . . . .
N1 N 0.3462(3) 0.1362(2) 0.27574(18) 0.0307(8) Uani 1 1 d . . . . .
N2 N 0.4724(3) 0.0292(2) 0.25861(18) 0.0287(8) Uani 1 1 d . . . . .
N3 N 0.2389(3) -0.1141(2) 0.22121(19) 0.0337(9) Uani 1 1 d . . . . .
O1 O 0.2388(2) -0.00522(17) 0.01204(14) 0.0231(6) Uani 1 1 d . . . . .
O2 O -0.0703(2) -0.03666(18) 0.03228(14) 0.0240(6) Uani 1 1 d . . . . .
O3 O 0.0175(2) -0.17600(18) -0.02562(15) 0.0304(7) Uani 1 1 d . . . . .
O5 O 0.5069(7) 0.7925(4) 0.1506(4) 0.138(2) Uani 1 1 d D . . . .
F7 F -0.2963(2) 0.08669(17) 0.46009(14) 0.0476(7) Uani 1 1 d D U . . .
F8 F -0.4092(2) 0.14388(18) 0.48738(13) 0.0452(7) Uani 1 1 d D U . . .
F9 F -0.3644(3) 0.06680(18) 0.54926(16) 0.0638(9) Uani 1 1 d D U . . .
F13 F 0.4347(4) 0.2425(3) 0.5451(4) 0.142(2) Uani 1 1 d D U . . .
F14 F 0.3328(3) 0.1039(3) 0.47664(19) 0.0949(13) Uani 1 1 d D U . . .
F15 F 0.4422(3) 0.1402(2) 0.58647(18) 0.0681(9) Uani 1 1 d D U . . .
F22 F 0.3449(3) 0.3581(3) 0.9497(2) 0.0856(11) Uani 1 1 d D U . . .
F23 F 0.3050(4) 0.4684(2) 0.97779(18) 0.0967(13) Uani 1 1 d D U . . .
F24 F 0.1678(3) 0.3353(2) 0.90688(15) 0.0642(9) Uani 1 1 d D U . . .
F1 F 0.2717(14) 0.6514(6) 0.6220(5) 0.124(5) Uani 0.591(10) 1 d D U P A 1
F2 F 0.2904(7) 0.6419(4) 0.5187(5) 0.081(3) Uani 0.591(10) 1 d D U P A 1
F3 F 0.1274(8) 0.6198(8) 0.5237(10) 0.124(5) Uani 0.591(10) 1 d D U P A 1
F4 F 0.1517(8) 0.3313(5) 0.3250(4) 0.098(3) Uani 0.608(11) 1 d D U P B 1
F5 F -0.0257(9) 0.2958(10) 0.3129(5) 0.108(5) Uani 0.608(11) 1 d D U P B 1
F6 F 0.0536(11) 0.2164(6) 0.3446(6) 0.089(5) Uani 0.608(11) 1 d D U P B 1
F10 F -0.1107(8) 0.4374(5) 0.7992(3) 0.090(2) Uani 0.765(10) 1 d D U P C 1
F11 F -0.0947(7) 0.5086(3) 0.7249(4) 0.080(2) Uani 0.765(10) 1 d D U P C 1
F12 F -0.2632(4) 0.4114(5) 0.7131(5) 0.099(3) Uani 0.765(10) 1 d D U P C 1
F16 F -0.0699(5) -0.0274(5) 0.6023(6) 0.077(3) Uani 0.589(10) 1 d D U P D 1
F17 F 0.0524(10) -0.0741(6) 0.5916(7) 0.087(4) Uani 0.589(10) 1 d D U P D 1
F18 F 0.0730(12) 0.0090(6) 0.6976(4) 0.104(5) Uani 0.589(10) 1 d D U P D 1
F19 F 0.5980(9) 0.5229(9) 0.7651(9) 0.115(5) Uani 0.555(15) 1 d D U P E 1
F20 F 0.6275(7) 0.5970(10) 0.8807(4) 0.089(4) Uani 0.555(15) 1 d D U P E 1
F21 F 0.5499(10) 0.6328(9) 0.7981(13) 0.145(6) Uani 0.555(15) 1 d D U P E 1
F1' F 0.3155(10) 0.6526(10) 0.5966(12) 0.120(6) Uani 0.409(10) 1 d D U P A 2
F2' F 0.169(2) 0.6248(11) 0.4968(8) 0.128(7) Uani 0.409(10) 1 d D U P A 2
F3' F 0.1511(11) 0.6278(6) 0.5970(8) 0.074(3) Uani 0.409(10) 1 d D U P A 2
F4' F 0.037(2) 0.3326(11) 0.3095(8) 0.124(8) Uani 0.392(11) 1 d D U P B 2
F5' F -0.0567(12) 0.2331(10) 0.3377(6) 0.107(5) Uani 0.392(11) 1 d D U P B 2
F6' F 0.099(2) 0.2386(14) 0.3426(13) 0.123(8) Uani 0.392(11) 1 d D U P B 2
F10' F -0.0581(14) 0.4982(13) 0.7699(13) 0.082(6) Uani 0.235(10) 1 d D U P C 2
F11' F -0.218(2) 0.4556(16) 0.6878(10) 0.084(6) Uani 0.235(10) 1 d D U P C 2
F12' F -0.213(2) 0.3920(12) 0.7688(12) 0.078(6) Uani 0.235(10) 1 d D U P C 2
F16' F -0.0083(14) 0.0090(7) 0.6732(10) 0.078(4) Uani 0.411(10) 1 d D U P D 2
F17' F -0.0060(15) -0.0757(9) 0.5735(7) 0.100(7) Uani 0.411(10) 1 d D U P D 2
F18' F 0.1287(8) -0.0233(8) 0.6750(8) 0.072(3) Uani 0.411(10) 1 d D U P D 2
F19' F 0.5704(9) 0.5694(10) 0.7476(6) 0.077(4) Uani 0.445(15) 1 d D U P E 2
F20' F 0.6369(9) 0.5429(13) 0.8446(15) 0.118(6) Uani 0.445(15) 1 d D U P E 2
F21' F 0.5862(14) 0.6466(7) 0.8460(9) 0.100(5) Uani 0.445(15) 1 d D U P E 2
Mg1 Mg 0.08039(11) -0.03654(8) 0.03200(7) 0.0213(3) Uani 1 1 d . U . . .
Mg2 Mg 0.29811(11) 0.00637(9) 0.18726(7) 0.0251(3) Uani 1 1 d . U . . .
O4 O 0.3688(4) 0.7631(3) 0.8151(3) 0.0508(15) Uani 0.710(7) 1 d D U P F 3
C52 C 0.3363(12) 0.8000(7) 0.8799(6) 0.061(2) Uani 0.710(7) 1 d D U P F 3
H52A H 0.263950 0.804923 0.862678 0.074 Uiso 0.710(7) 1 calc R U P F 3
H52B H 0.398688 0.859419 0.914494 0.074 Uiso 0.710(7) 1 calc R U P F 3
C53 C 0.3197(9) 0.7275(6) 0.9168(5) 0.059(2) Uani 0.710(7) 1 d D U P F 3
H53A H 0.392656 0.744967 0.956603 0.071 Uiso 0.710(7) 1 calc R U P F 3
H53B H 0.258960 0.722181 0.939150 0.071 Uiso 0.710(7) 1 calc R U P F 3
C54 C 0.2860(12) 0.6412(7) 0.8589(7) 0.106(3) Uani 0.710(7) 1 d D U P F 3
H54A H 0.204142 0.599526 0.847364 0.127 Uiso 0.710(7) 1 calc R U P F 3
H54B H 0.334775 0.613334 0.875666 0.127 Uiso 0.710(7) 1 calc R U P F 3
C55 C 0.3042(10) 0.6630(6) 0.7892(6) 0.086(3) Uani 0.710(7) 1 d D U P F 3
H55A H 0.349384 0.635083 0.769375 0.104 Uiso 0.710(7) 1 calc R U P F 3
H55B H 0.228860 0.640524 0.749721 0.104 Uiso 0.710(7) 1 calc R U P F 3
O4' O 0.331(2) 0.7728(13) 0.8615(11) 0.083(4) Uani 0.290(7) 1 d D U P F 4
C52' C 0.342(2) 0.7676(13) 0.9366(11) 0.074(4) Uani 0.290(7) 1 d D U P F 4
H52C H 0.331970 0.815913 0.968872 0.089 Uiso 0.290(7) 1 calc R U P F 4
H52D H 0.416750 0.770100 0.961168 0.089 Uiso 0.290(7) 1 calc R U P F 4
C53' C 0.2408(18) 0.6754(12) 0.9168(9) 0.064(4) Uani 0.290(7) 1 d D U P F 4
H53C H 0.170102 0.680205 0.919978 0.076 Uiso 0.290(7) 1 calc R U P F 4
H53D H 0.260450 0.644024 0.949473 0.076 Uiso 0.290(7) 1 calc R U P F 4
C54' C 0.2252(19) 0.6238(12) 0.8292(10) 0.071(4) Uani 0.290(7) 1 d D U P F 4
H54C H 0.265835 0.586115 0.828471 0.085 Uiso 0.290(7) 1 calc R U P F 4
H54D H 0.142226 0.584294 0.800084 0.085 Uiso 0.290(7) 1 calc R U P F 4
C55' C 0.272(3) 0.6889(15) 0.7951(11) 0.091(5) Uani 0.290(7) 1 d D U P F 4
H55C H 0.210020 0.689441 0.757084 0.109 Uiso 0.290(7) 1 calc R U P F 4
H55D H 0.327079 0.677858 0.772669 0.109 Uiso 0.290(7) 1 calc R U P F 4
O7 O 0.0809(11) 0.5986(7) 1.0039(9) 0.134(4) Uani 0.5 1 d D U P G -5
C60 C 0.1183(16) 0.5331(11) 0.9730(12) 0.120(5) Uani 0.5 1 d D U P G -5
H60A H 0.203342 0.556725 0.992331 0.144 Uiso 0.5 1 calc R U P G -5
H60B H 0.089635 0.510090 0.918041 0.144 Uiso 0.5 1 calc R U P G -5
C61 C 0.0553(18) 0.4609(11) 1.0051(15) 0.113(5) Uani 0.5 1 d D U P G -5
H61A H 0.040836 0.400543 0.974690 0.136 Uiso 0.5 1 calc R U P G -5
H61B H 0.102343 0.475613 1.056988 0.136 Uiso 0.5 1 calc R U P G -5
C62 C -0.0612(15) 0.4650(10) 1.0013(14) 0.129(5) Uani 0.5 1 d D U P G -5
H62A H -0.120610 0.427968 0.951281 0.155 Uiso 0.5 1 calc R U P G -5
H62B H -0.090711 0.444301 1.038627 0.155 Uiso 0.5 1 calc R U P G -5
C63 C -0.028(2) 0.5664(12) 1.0186(18) 0.140(7) Uani 0.5 1 d D U P G -5
H63A H -0.087459 0.574786 0.985397 0.168 Uiso 0.5 1 calc R U P G -5
H63B H -0.016706 0.596980 1.070941 0.168 Uiso 0.5 1 calc R U P G -5
O6 O 0.487(3) 0.4485(16) 0.5174(18) 0.228(8) Uani 0.5 1 d D U P H -6
C65 C 0.529(4) 0.535(3) 0.5760(13) 0.203(8) Uani 0.5 1 d D U P H -6
H65A H 0.601115 0.550482 0.615258 0.244 Uiso 0.5 1 calc R U P H -6
H65B H 0.469790 0.536936 0.598645 0.244 Uiso 0.5 1 calc R U P H -6
C66 C 0.548(3) 0.5953(13) 0.5286(19) 0.189(8) Uani 0.5 1 d D U P H -6
H66A H 0.629460 0.642163 0.549264 0.227 Uiso 0.5 1 calc R U P H -6
H66B H 0.497569 0.625088 0.529734 0.227 Uiso 0.5 1 calc R U P H -6
C67 C 0.520(4) 0.536(3) 0.4462(16) 0.198(8) Uani 0.5 1 d D U P H -6
H67A H 0.460175 0.542793 0.411795 0.238 Uiso 0.5 1 calc R U P H -6
H67B H 0.590060 0.554796 0.432620 0.238 Uiso 0.5 1 calc R U P H -6
C68 C 0.475(4) 0.436(2) 0.4400(16) 0.203(8) Uani 0.5 1 d D U P H -6
H68A H 0.393406 0.398971 0.406384 0.243 Uiso 0.5 1 calc R U P H -6
H68B H 0.523579 0.409755 0.423509 0.243 Uiso 0.5 1 calc R U P H -6
H12 H 0.148(3) -0.013(2) 0.1364(18) 0.018(2) Uiso 1 1 d . U . . .
H1D H 0.383(3) 0.057(3) 0.124(2) 0.025(4) Uiso 1 1 d . U . . .
H1E H 0.405(3) -0.011(2) 0.047(2) 0.023(4) Uiso 1 1 d . U . . .
H1F H 0.299(3) -0.067(3) 0.085(2) 0.025(4) Uiso 1 1 d . U . . .


_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 1.473(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 N1 1.482(5) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 N1 1.482(5) . ?
C3 C4 1.503(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 N2 1.476(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 N2 1.487(5) . ?
C5 C6 1.514(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 N3 1.477(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 N3 1.472(6) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 N3 1.480(5) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 N2 1.480(5) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 O3 1.449(5) . ?
C10 C11 1.503(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.457(7) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.454(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 O3 1.437(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 O2 1.421(4) 2 ?
C14 C15 1.531(5) . ?
C14 C16 1.536(6) . ?
C14 C17 1.562(5) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 O1 1.457(4) . ?
C17 C18 1.521(5) . ?
C17 C19 1.526(6) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.395(6) . ?
C20 C25 1.403(6) . ?
C20 B2 1.635(6) . ?
C21 C22 1.387(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.380(6) . ?
C22 C26 1.499(7) . ?
C23 C24 1.377(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.385(6) . ?
C24 C27 1.486(7) . ?
C25 H25 0.9300 . ?
C26 F1' 1.257(13) . ?
C26 F3 1.280(10) . ?
C26 F2' 1.285(12) . ?
C26 F1 1.293(10) . ?
C26 F2 1.368(8) . ?
C26 F3' 1.408(10) . ?
C27 F6' 1.231(15) . ?
C27 F4' 1.255(13) . ?
C27 F5 1.289(10) . ?
C27 F6 1.292(10) . ?
C27 F4 1.380(9) . ?
C27 F5' 1.473(13) . ?
C28 C29 1.395(6) . ?
C28 C33 1.401(5) . ?
C28 B2 1.632(6) . ?
C29 C30 1.394(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.385(6) . ?
C30 C35 1.480(6) . ?
C31 C32 1.387(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.386(5) . ?
C32 C34 1.495(6) . ?
C33 H33 0.9300 . ?
C34 F8 1.331(5) . ?
C34 F9 1.334(5) . ?
C34 F7 1.336(5) . ?
C35 F10' 1.284(14) . ?
C35 F12 1.312(7) . ?
C35 F10 1.322(6) . ?
C35 F12' 1.326(13) . ?
C35 F11' 1.330(14) . ?
C35 F11 1.339(7) . ?
C36 C41 1.394(5) . ?
C36 C37 1.398(5) . ?
C36 B2 1.631(6) . ?
C37 C38 1.387(6) . ?
C37 H37 0.9300 . ?
C38 C39 1.381(6) . ?
C38 C42 1.489(6) . ?
C39 C40 1.372(6) . ?
C39 H39 0.9300 . ?
C40 C41 1.389(6) . ?
C40 C43 1.499(6) . ?
C41 H41 0.9300 . ?
C42 F13 1.286(6) . ?
C42 F15 1.328(5) . ?
C42 F14 1.330(6) . ?
C43 F18 1.234(7) . ?
C43 F17' 1.262(11) . ?
C43 F16' 1.269(9) . ?
C43 F17 1.290(9) . ?
C43 F16 1.378(7) . ?
C43 F18' 1.420(9) . ?
C44 C45 1.389(6) . ?
C44 C49 1.405(6) . ?
C44 B2 1.641(6) . ?
C45 C46 1.393(6) . ?
C45 H45 0.9300 . ?
C46 C47 1.367(6) . ?
C46 C50 1.501(7) . ?
C47 C48 1.389(6) . ?
C47 H47 0.9300 . ?
C48 C49 1.383(6) . ?
C48 C51 1.478(6) . ?
C49 H49 0.9300 . ?
C50 F19' 1.289(11) . ?
C50 F19 1.302(10) . ?
C50 F21 1.305(11) . ?
C50 F21' 1.305(11) . ?
C50 F20' 1.322(11) . ?
C50 F20 1.333(8) . ?
C51 F23 1.317(6) . ?
C51 F24 1.324(6) . ?
C51 F22 1.361(6) . ?
C56 O5 1.350(8) . ?
C56 C57 1.423(9) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 C58 1.485(9) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C59 1.433(9) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 O5 1.419(8) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
B1 O1 1.479(5) . ?
B1 Mg2 2.471(5) . ?
B1 H1D 1.18(4) . ?
B1 H1E 1.06(4) . ?
B1 H1F 1.14(4) . ?
N1 Mg2 2.198(4) . ?
N2 Mg2 2.219(4) . ?
N3 Mg2 2.208(4) . ?
O1 Mg1 2.081(3) . ?
O2 Mg1 1.966(3) . ?
O2 Mg1 1.975(3) 2 ?
O3 Mg1 2.087(3) . ?
Mg1 Mg1 3.001(2) 2 ?
Mg1 Mg2 3.3557(18) . ?
Mg1 H12 1.90(3) . ?
Mg2 H12 1.85(3) . ?
Mg2 H1D 1.97(4) . ?
Mg2 H1F 2.06(4) . ?
O4 C55 1.470(10) . ?
O4 C52 1.483(10) . ?
C52 C53 1.537(11) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C54 1.447(11) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 C55 1.528(12) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
O4' C55' 1.456(17) . ?
O4' C52' 1.458(18) . ?
C52' C53' 1.503(17) . ?
C52' H52C 0.9700 . ?
C52' H52D 0.9700 . ?
C53' C54' 1.639(16) . ?
C53' H53C 0.9700 . ?
C53' H53D 0.9700 . ?
C54' C55' 1.431(17) . ?
C54' H54C 0.9700 . ?
C54' H54D 0.9700 . ?
C55' H55C 0.9700 . ?
C55' H55D 0.9700 . ?
O7 C60 1.428(14) . ?
O7 C63 1.439(17) . ?
C60 C61 1.548(16) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 C62 1.534(16) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 C63 1.530(16) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
O6 C68 1.428(17) . ?
O6 C65 1.431(18) . ?
C65 C66 1.523(16) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 C67 1.543(16) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 C68 1.527(17) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 C4 111.0(3) . . ?
N1 C3 H3A 109.4 . . ?
C4 C3 H3A 109.4 . . ?
N1 C3 H3B 109.4 . . ?
C4 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
N2 C4 C3 111.9(3) . . ?
N2 C4 H4A 109.2 . . ?
C3 C4 H4A 109.2 . . ?
N2 C4 H4B 109.2 . . ?
C3 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
N2 C5 C6 109.9(3) . . ?
N2 C5 H5A 109.7 . . ?
C6 C5 H5A 109.7 . . ?
N2 C5 H5B 109.7 . . ?
C6 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
N3 C6 C5 111.2(4) . . ?
N3 C6 H6A 109.4 . . ?
C5 C6 H6A 109.4 . . ?
N3 C6 H6B 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O3 C10 C11 106.2(4) . . ?
O3 C10 H10A 110.5 . . ?
C11 C10 H10A 110.5 . . ?
O3 C10 H10B 110.5 . . ?
C11 C10 H10B 110.5 . . ?
H10A C10 H10B 108.7 . . ?
C12 C11 C10 105.4(4) . . ?
C12 C11 H11A 110.7 . . ?
C10 C11 H11A 110.7 . . ?
C12 C11 H11B 110.7 . . ?
C10 C11 H11B 110.7 . . ?
H11A C11 H11B 108.8 . . ?
C13 C12 C11 108.6(5) . . ?
C13 C12 H12A 110.0 . . ?
C11 C12 H12A 110.0 . . ?
C13 C12 H12B 110.0 . . ?
C11 C12 H12B 110.0 . . ?
H12A C12 H12B 108.4 . . ?
O3 C13 C12 106.8(4) . . ?
O3 C13 H13A 110.4 . . ?
C12 C13 H13A 110.4 . . ?
O3 C13 H13B 110.4 . . ?
C12 C13 H13B 110.4 . . ?
H13A C13 H13B 108.6 . . ?
O2 C14 C15 109.3(3) 2 . ?
O2 C14 C16 108.3(3) 2 . ?
C15 C14 C16 108.3(3) . . ?
O2 C14 C17 107.3(3) 2 . ?
C15 C14 C17 112.2(3) . . ?
C16 C14 C17 111.3(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O1 C17 C18 109.7(3) . . ?
O1 C17 C19 109.1(3) . . ?
C18 C17 C19 109.6(3) . . ?
O1 C17 C14 104.8(3) . . ?
C18 C17 C14 112.0(3) . . ?
C19 C17 C14 111.5(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 115.2(4) . . ?
C21 C20 B2 123.0(4) . . ?
C25 C20 B2 121.3(4) . . ?
C22 C21 C20 122.3(4) . . ?
C22 C21 H21 118.8 . . ?
C20 C21 H21 118.8 . . ?
C23 C22 C21 121.1(4) . . ?
C23 C22 C26 118.6(4) . . ?
C21 C22 C26 120.3(4) . . ?
C24 C23 C22 118.0(4) . . ?
C24 C23 H23 121.0 . . ?
C22 C23 H23 121.0 . . ?
C23 C24 C25 120.9(4) . . ?
C23 C24 C27 118.7(4) . . ?
C25 C24 C27 120.4(4) . . ?
C24 C25 C20 122.5(4) . . ?
C24 C25 H25 118.7 . . ?
C20 C25 H25 118.7 . . ?
F1' C26 F2' 120.1(13) . . ?
F3 C26 F1 113.3(11) . . ?
F3 C26 F2 101.1(7) . . ?
F1 C26 F2 100.4(8) . . ?
F1' C26 F3' 98.9(10) . . ?
F2' C26 F3' 95.9(11) . . ?
F1' C26 C22 114.4(9) . . ?
F3 C26 C22 112.9(7) . . ?
F2' C26 C22 114.4(9) . . ?
F1 C26 C22 115.2(6) . . ?
F2 C26 C22 112.4(6) . . ?
F3' C26 C22 109.1(6) . . ?
F6' C27 F4' 124.0(16) . . ?
F5 C27 F6 109.0(9) . . ?
F5 C27 F4 103.9(8) . . ?
F6 C27 F4 101.3(8) . . ?
F6' C27 F5' 93.5(12) . . ?
F4' C27 F5' 91.4(11) . . ?
F6' C27 C24 117.4(12) . . ?
F4' C27 C24 114.9(10) . . ?
F5 C27 C24 114.4(7) . . ?
F6 C27 C24 115.5(6) . . ?
F4 C27 C24 111.4(6) . . ?
F5' C27 C24 104.9(6) . . ?
C29 C28 C33 115.3(4) . . ?
C29 C28 B2 122.3(3) . . ?
C33 C28 B2 121.9(3) . . ?
C30 C29 C28 122.9(4) . . ?
C30 C29 H29 118.5 . . ?
C28 C29 H29 118.5 . . ?
C31 C30 C29 120.4(4) . . ?
C31 C30 C35 120.0(4) . . ?
C29 C30 C35 119.6(4) . . ?
C30 C31 C32 117.9(4) . . ?
C30 C31 H31 121.1 . . ?
C32 C31 H31 121.1 . . ?
C33 C32 C31 121.2(4) . . ?
C33 C32 C34 120.6(4) . . ?
C31 C32 C34 118.1(4) . . ?
C32 C33 C28 122.3(4) . . ?
C32 C33 H33 118.9 . . ?
C28 C33 H33 118.9 . . ?
F8 C34 F9 105.5(3) . . ?
F8 C34 F7 106.3(3) . . ?
F9 C34 F7 107.4(4) . . ?
F8 C34 C32 112.4(4) . . ?
F9 C34 C32 112.2(3) . . ?
F7 C34 C32 112.6(3) . . ?
F12 C35 F10 106.5(6) . . ?
F10' C35 F12' 109.7(14) . . ?
F10' C35 F11' 104.2(15) . . ?
F12' C35 F11' 105.2(14) . . ?
F12 C35 F11 105.8(6) . . ?
F10 C35 F11 103.3(5) . . ?
F10' C35 C30 115.3(8) . . ?
F12 C35 C30 114.6(4) . . ?
F10 C35 C30 113.1(4) . . ?
F12' C35 C30 110.9(8) . . ?
F11' C35 C30 111.0(8) . . ?
F11 C35 C30 112.6(4) . . ?
C41 C36 C37 115.2(4) . . ?
C41 C36 B2 124.3(3) . . ?
C37 C36 B2 120.0(3) . . ?
C38 C37 C36 122.6(4) . . ?
C38 C37 H37 118.7 . . ?
C36 C37 H37 118.7 . . ?
C39 C38 C37 120.4(4) . . ?
C39 C38 C42 117.9(4) . . ?
C37 C38 C42 121.7(4) . . ?
C40 C39 C38 118.5(4) . . ?
C40 C39 H39 120.8 . . ?
C38 C39 H39 120.8 . . ?
C39 C40 C41 120.8(4) . . ?
C39 C40 C43 119.6(4) . . ?
C41 C40 C43 119.6(4) . . ?
C40 C41 C36 122.4(4) . . ?
C40 C41 H41 118.8 . . ?
C36 C41 H41 118.8 . . ?
F13 C42 F15 106.9(5) . . ?
F13 C42 F14 106.6(5) . . ?
F15 C42 F14 102.7(4) . . ?
F13 C42 C38 114.1(4) . . ?
F15 C42 C38 113.1(4) . . ?
F14 C42 C38 112.5(4) . . ?
F17' C43 F16' 114.0(10) . . ?
F18 C43 F17 111.2(8) . . ?
F18 C43 F16 105.5(7) . . ?
F17 C43 F16 100.7(7) . . ?
F17' C43 F18' 99.5(9) . . ?
F16' C43 F18' 99.2(9) . . ?
F18 C43 C40 114.9(5) . . ?
F17' C43 C40 115.5(8) . . ?
F16' C43 C40 116.4(5) . . ?
F17 C43 C40 112.6(6) . . ?
F16 C43 C40 110.7(4) . . ?
F18' C43 C40 109.3(5) . . ?
C45 C44 C49 115.4(4) . . ?
C45 C44 B2 123.6(4) . . ?
C49 C44 B2 120.5(3) . . ?
C44 C45 C46 122.5(4) . . ?
C44 C45 H45 118.7 . . ?
C46 C45 H45 118.7 . . ?
C47 C46 C45 120.9(4) . . ?
C47 C46 C50 119.4(4) . . ?
C45 C46 C50 119.6(4) . . ?
C46 C47 C48 118.2(4) . . ?
C46 C47 H47 120.9 . . ?
C48 C47 H47 120.9 . . ?
C49 C48 C47 120.7(4) . . ?
C49 C48 C51 121.3(4) . . ?
C47 C48 C51 117.9(4) . . ?
C48 C49 C44 122.3(4) . . ?
C48 C49 H49 118.9 . . ?
C44 C49 H49 118.9 . . ?
F19 C50 F21 113.2(11) . . ?
F19' C50 F21' 97.5(9) . . ?
F19' C50 F20' 108.0(11) . . ?
F21' C50 F20' 105.5(10) . . ?
F19 C50 F20 109.7(8) . . ?
F21 C50 F20 101.4(9) . . ?
F19' C50 C46 116.3(6) . . ?
F19 C50 C46 112.3(6) . . ?
F21 C50 C46 108.1(7) . . ?
F21' C50 C46 115.1(8) . . ?
F20' C50 C46 112.9(6) . . ?
F20 C50 C46 111.7(5) . . ?
F23 C51 F24 107.8(5) . . ?
F23 C51 F22 103.4(4) . . ?
F24 C51 F22 104.4(4) . . ?
F23 C51 C48 113.3(4) . . ?
F24 C51 C48 114.5(4) . . ?
F22 C51 C48 112.6(5) . . ?
O5 C56 C57 105.3(6) . . ?
O5 C56 H56A 110.7 . . ?
C57 C56 H56A 110.7 . . ?
O5 C56 H56B 110.7 . . ?
C57 C56 H56B 110.7 . . ?
H56A C56 H56B 108.8 . . ?
C56 C57 C58 106.7(7) . . ?
C56 C57 H57A 110.4 . . ?
C58 C57 H57A 110.4 . . ?
C56 C57 H57B 110.4 . . ?
C58 C57 H57B 110.4 . . ?
H57A C57 H57B 108.6 . . ?
C59 C58 C57 103.5(6) . . ?
C59 C58 H58A 111.1 . . ?
C57 C58 H58A 111.1 . . ?
C59 C58 H58B 111.1 . . ?
C57 C58 H58B 111.1 . . ?
H58A C58 H58B 109.0 . . ?
O5 C59 C58 103.0(6) . . ?
O5 C59 H59A 111.2 . . ?
C58 C59 H59A 111.2 . . ?
O5 C59 H59B 111.2 . . ?
C58 C59 H59B 111.2 . . ?
H59A C59 H59B 109.1 . . ?
O1 B1 Mg2 108.1(3) . . ?
O1 B1 H1D 113.4(18) . . ?
Mg2 B1 H1D 51.4(17) . . ?
O1 B1 H1E 116.5(19) . . ?
Mg2 B1 H1E 135.4(19) . . ?
H1D B1 H1E 107(3) . . ?
O1 B1 H1F 108.4(19) . . ?
Mg2 B1 H1F 56.0(18) . . ?
H1D B1 H1F 103(2) . . ?
H1E B1 H1F 108(3) . . ?
C36 B2 C28 113.9(3) . . ?
C36 B2 C20 111.5(3) . . ?
C28 B2 C20 103.3(3) . . ?
C36 B2 C44 102.7(3) . . ?
C28 B2 C44 111.9(3) . . ?
C20 B2 C44 113.8(3) . . ?
C1 N1 C3 109.1(3) . . ?
C1 N1 C2 107.7(4) . . ?
C3 N1 C2 108.9(3) . . ?
C1 N1 Mg2 116.2(3) . . ?
C3 N1 Mg2 107.8(2) . . ?
C2 N1 Mg2 106.8(2) . . ?
C4 N2 C9 108.9(3) . . ?
C4 N2 C5 111.4(3) . . ?
C9 N2 C5 109.7(3) . . ?
C4 N2 Mg2 105.6(2) . . ?
C9 N2 Mg2 114.8(2) . . ?
C5 N2 Mg2 106.5(2) . . ?
C7 N3 C6 111.1(3) . . ?
C7 N3 C8 106.8(4) . . ?
C6 N3 C8 109.7(4) . . ?
C7 N3 Mg2 110.7(3) . . ?
C6 N3 Mg2 106.6(2) . . ?
C8 N3 Mg2 112.1(3) . . ?
C17 O1 B1 119.7(3) . . ?
C17 O1 Mg1 114.5(2) . . ?
B1 O1 Mg1 118.4(2) . . ?
C14 O2 Mg1 140.8(2) 2 . ?
C14 O2 Mg1 114.8(2) 2 2 ?
Mg1 O2 Mg1 99.16(11) . 2 ?
C13 O3 C10 106.9(3) . . ?
C13 O3 Mg1 123.8(3) . . ?
C10 O3 Mg1 126.9(2) . . ?
C56 O5 C59 107.9(6) . . ?
O2 Mg1 O2 80.83(11) . 2 ?
O2 Mg1 O1 159.95(12) . . ?
O2 Mg1 O1 79.24(10) 2 . ?
O2 Mg1 O3 98.57(12) . . ?
O2 Mg1 O3 115.81(12) 2 . ?
O1 Mg1 O3 92.10(11) . . ?
O2 Mg1 Mg1 40.53(8) . 2 ?
O2 Mg1 Mg1 40.31(8) 2 2 ?
O1 Mg1 Mg1 119.51(9) . 2 ?
O3 Mg1 Mg1 112.59(10) . 2 ?
O2 Mg1 Mg2 124.36(9) . . ?
O2 Mg1 Mg2 130.68(9) 2 . ?
O1 Mg1 Mg2 68.94(8) . . ?
O3 Mg1 Mg2 102.40(9) . . ?
Mg1 Mg1 Mg2 143.02(7) 2 . ?
O2 Mg1 H12 98.5(10) . . ?
O2 Mg1 H12 136.6(10) 2 . ?
O1 Mg1 H12 94.4(10) . . ?
O3 Mg1 H12 107.2(10) . . ?
Mg1 Mg1 H12 125.1(10) 2 . ?
Mg2 Mg1 H12 25.9(10) . . ?
N1 Mg2 N3 114.61(14) . . ?
N1 Mg2 N2 81.41(13) . . ?
N3 Mg2 N2 81.26(13) . . ?
N1 Mg2 B1 124.30(15) . . ?
N3 Mg2 B1 120.31(15) . . ?
N2 Mg2 B1 97.80(14) . . ?
N1 Mg2 Mg1 110.87(10) . . ?
N3 Mg2 Mg1 106.94(10) . . ?
N2 Mg2 Mg1 159.21(10) . . ?
B1 Mg2 Mg1 61.48(11) . . ?
N1 Mg2 H12 95.8(10) . . ?
N3 Mg2 H12 95.3(10) . . ?
N2 Mg2 H12 174.1(10) . . ?
B1 Mg2 H12 88.1(10) . . ?
Mg1 Mg2 H12 26.6(10) . . ?
N1 Mg2 H1D 97.9(11) . . ?
N3 Mg2 H1D 142.1(11) . . ?
N2 Mg2 H1D 85.2(11) . . ?
B1 Mg2 H1D 27.9(11) . . ?
Mg1 Mg2 H1D 76.7(11) . . ?
H12 Mg2 H1D 100.4(15) . . ?
N1 Mg2 H1F 151.3(11) . . ?
N3 Mg2 H1F 93.2(11) . . ?
N2 Mg2 H1F 96.9(10) . . ?
B1 Mg2 H1F 27.2(10) . . ?
Mg1 Mg2 H1F 64.1(10) . . ?
H12 Mg2 H1F 88.1(14) . . ?
H1D Mg2 H1F 53.5(15) . . ?
C55 O4 C52 106.7(7) . . ?
O4 C52 C53 101.9(7) . . ?
O4 C52 H52A 111.4 . . ?
C53 C52 H52A 111.4 . . ?
O4 C52 H52B 111.4 . . ?
C53 C52 H52B 111.4 . . ?
H52A C52 H52B 109.2 . . ?
C54 C53 C52 108.3(7) . . ?
C54 C53 H53A 110.0 . . ?
C52 C53 H53A 110.0 . . ?
C54 C53 H53B 110.0 . . ?
C52 C53 H53B 110.0 . . ?
H53A C53 H53B 108.4 . . ?
C53 C54 C55 106.1(8) . . ?
C53 C54 H54A 110.5 . . ?
C55 C54 H54A 110.5 . . ?
C53 C54 H54B 110.5 . . ?
C55 C54 H54B 110.5 . . ?
H54A C54 H54B 108.7 . . ?
O4 C55 C54 105.9(7) . . ?
O4 C55 H55A 110.6 . . ?
C54 C55 H55A 110.6 . . ?
O4 C55 H55B 110.6 . . ?
C54 C55 H55B 110.6 . . ?
H55A C55 H55B 108.7 . . ?
C55' O4' C52' 119.5(18) . . ?
O4' C52' C53' 100.8(15) . . ?
O4' C52' H52C 111.6 . . ?
C53' C52' H52C 111.6 . . ?
O4' C52' H52D 111.6 . . ?
C53' C52' H52D 111.6 . . ?
H52C C52' H52D 109.4 . . ?
C52' C53' C54' 101.7(11) . . ?
C52' C53' H53C 111.4 . . ?
C54' C53' H53C 111.4 . . ?
C52' C53' H53D 111.4 . . ?
C54' C53' H53D 111.4 . . ?
H53C C53' H53D 109.3 . . ?
C55' C54' C53' 110.8(12) . . ?
C55' C54' H54C 109.5 . . ?
C53' C54' H54C 109.5 . . ?
C55' C54' H54D 109.5 . . ?
C53' C54' H54D 109.5 . . ?
H54C C54' H54D 108.1 . . ?
C54' C55' O4' 100.0(15) . . ?
C54' C55' H55C 111.8 . . ?
O4' C55' H55C 111.8 . . ?
C54' C55' H55D 111.8 . . ?
O4' C55' H55D 111.8 . . ?
H55C C55' H55D 109.5 . . ?
C60 O7 C63 118.3(11) . . ?
O7 C60 C61 97.2(10) . . ?
O7 C60 H60A 112.3 . . ?
C61 C60 H60A 112.3 . . ?
O7 C60 H60B 112.3 . . ?
C61 C60 H60B 112.3 . . ?
H60A C60 H60B 109.9 . . ?
C62 C61 C60 104.8(12) . . ?
C62 C61 H61A 110.8 . . ?
C60 C61 H61A 110.8 . . ?
C62 C61 H61B 110.8 . . ?
C60 C61 H61B 110.8 . . ?
H61A C61 H61B 108.9 . . ?
C63 C62 C61 103.6(10) . . ?
C63 C62 H62A 111.1 . . ?
C61 C62 H62A 111.1 . . ?
C63 C62 H62B 111.1 . . ?
C61 C62 H62B 111.1 . . ?
H62A C62 H62B 109.0 . . ?
O7 C63 C62 101.7(11) . . ?
O7 C63 H63A 111.4 . . ?
C62 C63 H63A 111.4 . . ?
O7 C63 H63B 111.4 . . ?
C62 C63 H63B 111.4 . . ?
H63A C63 H63B 109.3 . . ?
C68 O6 C65 124.6(12) . . ?
O6 C65 C66 98.7(11) . . ?
O6 C65 H65A 112.0 . . ?
C66 C65 H65A 112.0 . . ?
O6 C65 H65B 112.0 . . ?
C66 C65 H65B 112.0 . . ?
H65A C65 H65B 109.7 . . ?
C65 C66 C67 109.1(11) . . ?
C65 C66 H66A 109.9 . . ?
C67 C66 H66A 109.9 . . ?
C65 C66 H66B 109.9 . . ?
C67 C66 H66B 109.9 . . ?
H66A C66 H66B 108.3 . . ?
C68 C67 C66 108.7(11) . . ?
C68 C67 H67A 110.0 . . ?
C66 C67 H67A 110.0 . . ?
C68 C67 H67B 110.0 . . ?
C66 C67 H67B 110.0 . . ?
H67A C67 H67B 108.3 . . ?
O6 C68 C67 98.8(11) . . ?
O6 C68 H68A 112.0 . . ?
C67 C68 H68A 112.0 . . ?
O6 C68 H68B 112.0 . . ?
C67 C68 H68B 112.0 . . ?
H68A C68 H68B 109.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C3 C4 N2 -54.9(4) . . . . ?
N2 C5 C6 N3 -57.6(5) . . . . ?
O3 C10 C11 C12 -15.2(6) . . . . ?
C10 C11 C12 C13 0.5(8) . . . . ?
C11 C12 C13 O3 14.5(8) . . . . ?
O2 C14 C17 O1 45.4(4) 2 . . . ?
C15 C14 C17 O1 165.5(3) . . . . ?
C16 C14 C17 O1 -72.9(4) . . . . ?
O2 C14 C17 C18 164.3(3) 2 . . . ?
C15 C14 C17 C18 -75.6(4) . . . . ?
C16 C14 C17 C18 46.0(4) . . . . ?
O2 C14 C17 C19 -72.5(4) 2 . . . ?
C15 C14 C17 C19 47.6(4) . . . . ?
C16 C14 C17 C19 169.2(3) . . . . ?
C25 C20 C21 C22 -1.1(6) . . . . ?
B2 C20 C21 C22 -172.9(4) . . . . ?
C20 C21 C22 C23 0.6(7) . . . . ?
C20 C21 C22 C26 -179.1(5) . . . . ?
C21 C22 C23 C24 0.0(7) . . . . ?
C26 C22 C23 C24 179.8(5) . . . . ?
C22 C23 C24 C25 -0.1(8) . . . . ?
C22 C23 C24 C27 179.8(5) . . . . ?
C23 C24 C25 C20 -0.4(7) . . . . ?
C27 C24 C25 C20 179.6(5) . . . . ?
C21 C20 C25 C24 1.0(6) . . . . ?
B2 C20 C25 C24 172.9(4) . . . . ?
C23 C22 C26 F1' -120.6(12) . . . . ?
C21 C22 C26 F1' 59.1(13) . . . . ?
C23 C22 C26 F3 65.1(11) . . . . ?
C21 C22 C26 F3 -115.2(10) . . . . ?
C23 C22 C26 F2' 23.6(14) . . . . ?
C21 C22 C26 F2' -156.7(13) . . . . ?
C23 C22 C26 F1 -162.6(10) . . . . ?
C21 C22 C26 F1 17.1(12) . . . . ?
C23 C22 C26 F2 -48.5(8) . . . . ?
C21 C22 C26 F2 131.3(6) . . . . ?
C23 C22 C26 F3' 129.6(8) . . . . ?
C21 C22 C26 F3' -50.6(9) . . . . ?
C23 C24 C27 F6' 140.3(15) . . . . ?
C25 C24 C27 F6' -39.7(17) . . . . ?
C23 C24 C27 F4' -19.0(16) . . . . ?
C25 C24 C27 F4' 161.0(14) . . . . ?
C23 C24 C27 F5 -62.2(11) . . . . ?
C25 C24 C27 F5 117.8(10) . . . . ?
C23 C24 C27 F6 170.1(8) . . . . ?
C25 C24 C27 F6 -10.0(11) . . . . ?
C23 C24 C27 F4 55.2(8) . . . . ?
C25 C24 C27 F4 -124.8(7) . . . . ?
C23 C24 C27 F5' -117.6(9) . . . . ?
C25 C24 C27 F5' 62.3(10) . . . . ?
C33 C28 C29 C30 -0.2(6) . . . . ?
B2 C28 C29 C30 171.5(4) . . . . ?
C28 C29 C30 C31 0.7(6) . . . . ?
C28 C29 C30 C35 -178.7(4) . . . . ?
C29 C30 C31 C32 -0.6(6) . . . . ?
C35 C30 C31 C32 178.8(4) . . . . ?
C30 C31 C32 C33 0.0(6) . . . . ?
C30 C31 C32 C34 177.9(4) . . . . ?
C31 C32 C33 C28 0.5(6) . . . . ?
C34 C32 C33 C28 -177.3(4) . . . . ?
C29 C28 C33 C32 -0.4(5) . . . . ?
B2 C28 C33 C32 -172.2(3) . . . . ?
C33 C32 C34 F8 -142.9(4) . . . . ?
C31 C32 C34 F8 39.2(5) . . . . ?
C33 C32 C34 F9 98.3(4) . . . . ?
C31 C32 C34 F9 -79.6(5) . . . . ?
C33 C32 C34 F7 -22.9(5) . . . . ?
C31 C32 C34 F7 159.2(3) . . . . ?
C31 C30 C35 F10' -173.9(17) . . . . ?
C29 C30 C35 F10' 5.6(17) . . . . ?
C31 C30 C35 F12 -4.4(9) . . . . ?
C29 C30 C35 F12 175.0(7) . . . . ?
C31 C30 C35 F10 117.9(6) . . . . ?
C29 C30 C35 F10 -62.6(7) . . . . ?
C31 C30 C35 F12' 60.7(15) . . . . ?
C29 C30 C35 F12' -119.9(14) . . . . ?
C31 C30 C35 F11' -55.8(15) . . . . ?
C29 C30 C35 F11' 123.7(15) . . . . ?
C31 C30 C35 F11 -125.4(6) . . . . ?
C29 C30 C35 F11 54.0(7) . . . . ?
C41 C36 C37 C38 1.2(6) . . . . ?
B2 C36 C37 C38 174.0(4) . . . . ?
C36 C37 C38 C39 0.1(6) . . . . ?
C36 C37 C38 C42 180.0(4) . . . . ?
C37 C38 C39 C40 -0.9(6) . . . . ?
C42 C38 C39 C40 179.2(4) . . . . ?
C38 C39 C40 C41 0.4(6) . . . . ?
C38 C39 C40 C43 -178.7(4) . . . . ?
C39 C40 C41 C36 1.0(6) . . . . ?
C43 C40 C41 C36 -179.9(4) . . . . ?
C37 C36 C41 C40 -1.8(6) . . . . ?
B2 C36 C41 C40 -174.3(4) . . . . ?
C39 C38 C42 F13 -171.2(5) . . . . ?
C37 C38 C42 F13 8.9(7) . . . . ?
C39 C38 C42 F15 -48.7(6) . . . . ?
C37 C38 C42 F15 131.4(5) . . . . ?
C39 C38 C42 F14 67.1(6) . . . . ?
C37 C38 C42 F14 -112.7(5) . . . . ?
C39 C40 C43 F18 104.4(10) . . . . ?
C41 C40 C43 F18 -74.7(10) . . . . ?
C39 C40 C43 F17' -61.8(12) . . . . ?
C41 C40 C43 F17' 119.1(12) . . . . ?
C39 C40 C43 F16' 160.5(11) . . . . ?
C41 C40 C43 F16' -18.6(12) . . . . ?
C39 C40 C43 F17 -24.3(9) . . . . ?
C41 C40 C43 F17 156.6(8) . . . . ?
C39 C40 C43 F16 -136.2(6) . . . . ?
C41 C40 C43 F16 44.7(7) . . . . ?
C39 C40 C43 F18' 49.3(9) . . . . ?
C41 C40 C43 F18' -129.8(8) . . . . ?
C49 C44 C45 C46 -0.7(6) . . . . ?
B2 C44 C45 C46 -172.1(4) . . . . ?
C44 C45 C46 C47 0.6(7) . . . . ?
C44 C45 C46 C50 177.8(5) . . . . ?
C45 C46 C47 C48 0.0(7) . . . . ?
C50 C46 C47 C48 -177.2(5) . . . . ?
C46 C47 C48 C49 -0.4(7) . . . . ?
C46 C47 C48 C51 178.3(4) . . . . ?
C47 C48 C49 C44 0.3(7) . . . . ?
C51 C48 C49 C44 -178.4(4) . . . . ?
C45 C44 C49 C48 0.3(6) . . . . ?
B2 C44 C49 C48 171.9(4) . . . . ?
C47 C46 C50 F19' 175.7(11) . . . . ?
C45 C46 C50 F19' -1.5(13) . . . . ?
C47 C46 C50 F19 121.8(13) . . . . ?
C45 C46 C50 F19 -55.5(13) . . . . ?
C47 C46 C50 F21 -112.6(12) . . . . ?
C45 C46 C50 F21 70.2(13) . . . . ?
C47 C46 C50 F21' -71.2(12) . . . . ?
C45 C46 C50 F21' 111.6(11) . . . . ?
C47 C46 C50 F20' 50.1(16) . . . . ?
C45 C46 C50 F20' -127.2(15) . . . . ?
C47 C46 C50 F20 -1.9(12) . . . . ?
C45 C46 C50 F20 -179.1(10) . . . . ?
C49 C48 C51 F23 -127.0(5) . . . . ?
C47 C48 C51 F23 54.2(7) . . . . ?
C49 C48 C51 F24 -2.9(7) . . . . ?
C47 C48 C51 F24 178.4(4) . . . . ?
C49 C48 C51 F22 116.1(5) . . . . ?
C47 C48 C51 F22 -62.6(6) . . . . ?
O5 C56 C57 C58 -14.0(12) . . . . ?
C56 C57 C58 C59 -9.0(11) . . . . ?
C57 C58 C59 O5 27.3(9) . . . . ?
C41 C36 B2 C28 -28.1(5) . . . . ?
C37 C36 B2 C28 159.7(3) . . . . ?
C41 C36 B2 C20 -144.6(4) . . . . ?
C37 C36 B2 C20 43.2(5) . . . . ?
C41 C36 B2 C44 93.1(4) . . . . ?
C37 C36 B2 C44 -79.0(4) . . . . ?
C29 C28 B2 C36 149.6(4) . . . . ?
C33 C28 B2 C36 -39.3(5) . . . . ?
C29 C28 B2 C20 -89.3(4) . . . . ?
C33 C28 B2 C20 81.9(4) . . . . ?
C29 C28 B2 C44 33.6(5) . . . . ?
C33 C28 B2 C44 -155.3(3) . . . . ?
C21 C20 B2 C36 -154.3(4) . . . . ?
C25 C20 B2 C36 34.5(5) . . . . ?
C21 C20 B2 C28 83.0(4) . . . . ?
C25 C20 B2 C28 -88.3(4) . . . . ?
C21 C20 B2 C44 -38.6(5) . . . . ?
C25 C20 B2 C44 150.2(4) . . . . ?
C45 C44 B2 C36 90.6(4) . . . . ?
C49 C44 B2 C36 -80.4(4) . . . . ?
C45 C44 B2 C28 -146.8(4) . . . . ?
C49 C44 B2 C28 42.2(5) . . . . ?
C45 C44 B2 C20 -30.1(5) . . . . ?
C49 C44 B2 C20 158.9(4) . . . . ?
C4 C3 N1 C1 163.3(4) . . . . ?
C4 C3 N1 C2 -79.4(4) . . . . ?
C4 C3 N1 Mg2 36.2(4) . . . . ?
C3 C4 N2 C9 165.8(3) . . . . ?
C3 C4 N2 C5 -73.1(4) . . . . ?
C3 C4 N2 Mg2 42.1(4) . . . . ?
C6 C5 N2 C4 155.8(3) . . . . ?
C6 C5 N2 C9 -83.6(4) . . . . ?
C6 C5 N2 Mg2 41.2(4) . . . . ?
C5 C6 N3 C7 -79.6(4) . . . . ?
C5 C6 N3 C8 162.5(4) . . . . ?
C5 C6 N3 Mg2 41.0(4) . . . . ?
C18 C17 O1 B1 60.9(4) . . . . ?
C19 C17 O1 B1 -59.2(4) . . . . ?
C14 C17 O1 B1 -178.8(3) . . . . ?
C18 C17 O1 Mg1 -149.5(3) . . . . ?
C19 C17 O1 Mg1 90.4(3) . . . . ?
C14 C17 O1 Mg1 -29.1(3) . . . . ?
Mg2 B1 O1 C17 128.9(3) . . . . ?
Mg2 B1 O1 Mg1 -19.6(3) . . . . ?
C12 C13 O3 C10 -24.2(6) . . . . ?
C12 C13 O3 Mg1 139.6(4) . . . . ?
C11 C10 O3 C13 24.4(5) . . . . ?
C11 C10 O3 Mg1 -138.7(3) . . . . ?
C57 C56 O5 C59 32.6(12) . . . . ?
C58 C59 O5 C56 -38.5(10) . . . . ?
C55 O4 C52 C53 33.6(10) . . . . ?
O4 C52 C53 C54 -27.2(12) . . . . ?
C52 C53 C54 C55 10.5(13) . . . . ?
C52 O4 C55 C54 -28.2(11) . . . . ?
C53 C54 C55 O4 10.5(12) . . . . ?
C55' O4' C52' C53' -24(3) . . . . ?
O4' C52' C53' C54' 25(2) . . . . ?
C52' C53' C54' C55' -23(3) . . . . ?
C53' C54' C55' O4' 10(3) . . . . ?
C52' O4' C55' C54' 9(3) . . . . ?
C63 O7 C60 C61 -27(2) . . . . ?
O7 C60 C61 C62 36(2) . . . . ?
C60 C61 C62 C63 -35(3) . . . . ?
C60 O7 C63 C62 6(3) . . . . ?
C61 C62 C63 O7 19(3) . . . . ?
C68 O6 C65 C66 1(7) . . . . ?
O6 C65 C66 C67 -2(4) . . . . ?
C65 C66 C67 C68 3(4) . . . . ?
C65 O6 C68 C67 1(7) . . . . ?
C66 C67 C68 O6 -3(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C3 H3A F8 0.97 2.58 3.154(5) 117.8 1_655 yes
C3 H3A F14 0.97 2.63 3.516(5) 152.0 . yes
C3 H3B F1'^b 0.97 2.40 3.196(12) 139.0 2_666 yes
C4 H4A O4^c 0.97 2.58 3.540(6) 170.6 2_666 yes
C9 H9B O5 0.96 2.54 3.387(8) 146.5 1_545 yes
C10 H10A O7^e 0.97 2.56 3.416(11) 147.2 1_544 yes
C10 H10B O1 0.97 2.56 3.192(5) 122.9 . yes
C11 H11A F4'^b 0.97 2.56 3.304(15) 133.8 2 yes
C11 H11B F10'^b 0.97 2.50 3.302(16) 139.7 1_544 yes
C12 H12B F20'^b 0.97 2.44 3.265(12) 142.5 1_444 yes
C57 H57A F20'^b 0.97 2.44 3.240(17) 139.1 2_666 yes
C57 H57B F12'^b 0.97 2.28 3.135(17) 147.2 2_566 yes
C60^e H60A^e F23 0.97 2.35 3.014(16) 125.1 . yes

_refine_diff_density_max         0.829
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.065

####################################################################### 
# 
# 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_2a
_database_code_depnum_ccdc_archive 'CCDC 2216373'
loop_
_audit_author_name
_audit_author_address
'Alex P. Andrews'
;IISER Thiruvananthapuram
India
;
_audit_update_record             
;
2022-10-30 deposited with the CCDC.	2023-01-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H56 B F24 Mg N3 O2'
_chemical_formula_weight         1318.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   54.944(5)
_cell_length_b                   17.9070(14)
_cell_length_c                   20.1401(16)
_cell_angle_alpha                90
_cell_angle_beta                 106.948(5)
_cell_angle_gamma                90
_cell_volume                     18955(3)
_cell_formula_units_Z            12
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7868
_cell_measurement_theta_min      2.8
_cell_measurement_theta_max      24.4

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_F_000             8088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.105
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.085
_exptl_absorpt_coefficient_mu    0.141
_shelx_estimated_absorpt_T_min   0.985
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa Apex2 CCD'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            246170
_diffrn_reflns_av_unetI/netI     0.0607
_diffrn_reflns_av_R_equivalents  0.1182
_diffrn_reflns_limit_h_min       -65
_diffrn_reflns_limit_h_max       65
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.029
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_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 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16669
_reflns_number_gt                8617
_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, 2016)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'

_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)+(0.0251P)²+63.1278P] 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         16669
_refine_ls_number_parameters     1708
_refine_ls_number_restraints     5595
_refine_ls_R_factor_all          0.1606
_refine_ls_R_factor_gt           0.0722
_refine_ls_wR_factor_ref         0.1749
_refine_ls_wR_factor_gt          0.1264
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.002
_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 0.15590(11) 0.0775(3) -0.4226(3) 0.0884(18) Uani 1 1 d D U . . .
H1A H 0.143914 0.111703 -0.451367 0.133 Uiso 1 1 calc R U . . .
H1B H 0.171652 0.079973 -0.434104 0.133 Uiso 1 1 calc R U . . .
H1C H 0.158800 0.090647 -0.374727 0.133 Uiso 1 1 calc R U . . .
C2 C 0.12122(9) 0.0005(4) -0.4177(3) 0.0915(19) Uani 1 1 d D U . . .
H2A H 0.110072 0.037496 -0.445039 0.137 Uiso 1 1 calc R U . . .
H2B H 0.124173 0.011398 -0.369279 0.137 Uiso 1 1 calc R U . . .
H2C H 0.113530 -0.047919 -0.427802 0.137 Uiso 1 1 calc R U . . .
C3 C 0.14180(9) -0.0212(3) -0.5080(2) 0.0725(15) Uani 1 1 d D U . . .
H3A H 0.133852 0.019554 -0.538311 0.087 Uiso 1 1 calc R U . . .
H3B H 0.130446 -0.063843 -0.518753 0.087 Uiso 1 1 calc R U . . .
C4 C 0.16654(9) -0.0409(3) -0.5209(2) 0.0690(14) Uani 1 1 d D U . . .
H4A H 0.163479 -0.056445 -0.568793 0.083 Uiso 1 1 calc R U . . .
H4B H 0.177576 0.002490 -0.512975 0.083 Uiso 1 1 calc R U . . .
C5 C 0.16789(11) -0.1743(3) -0.5052(3) 0.0863(17) Uani 1 1 d D U . . .
H5A H 0.149824 -0.173716 -0.512492 0.129 Uiso 1 1 calc R U . . .
H5B H 0.175310 -0.214546 -0.474404 0.129 Uiso 1 1 calc R U . . .
H5C H 0.171364 -0.181241 -0.548788 0.129 Uiso 1 1 calc R U . . .
C6 C 0.20656(10) -0.1043(3) -0.4672(3) 0.0785(15) Uani 1 1 d D U . . .
H6A H 0.208999 -0.099060 -0.512764 0.094 Uiso 1 1 calc R U . . .
H6B H 0.213456 -0.152304 -0.448431 0.094 Uiso 1 1 calc R U . . .
C7 C 0.22055(9) -0.0436(3) -0.4210(2) 0.0745(15) Uani 1 1 d D U . . .
H7A H 0.238684 -0.049907 -0.413510 0.089 Uiso 1 1 calc R U . . .
H7B H 0.215654 0.004286 -0.443485 0.089 Uiso 1 1 calc R U . . .
C8 C 0.23024(9) -0.1011(3) -0.3068(3) 0.0750(15) Uani 1 1 d D U . . .
H8A H 0.226521 -0.149196 -0.328506 0.112 Uiso 1 1 calc R U . . .
H8B H 0.226099 -0.101339 -0.263672 0.112 Uiso 1 1 calc R U . . .
H8C H 0.248013 -0.090356 -0.298139 0.112 Uiso 1 1 calc R U . . .
C9 C 0.22231(9) 0.0290(3) -0.3186(3) 0.0769(15) Uani 1 1 d D U . . .
H9A H 0.218224 0.029657 -0.275386 0.115 Uiso 1 1 calc R U . . .
H9B H 0.213153 0.068011 -0.348127 0.115 Uiso 1 1 calc R U . . .
H9C H 0.240260 0.036628 -0.309951 0.115 Uiso 1 1 calc R U . . .
C10 C 0.13740(11) -0.1995(3) -0.3735(4) 0.103(2) Uani 1 1 d D U . . .
H10A H 0.128545 -0.164742 -0.409301 0.123 Uiso 1 1 calc R U . . .
H10B H 0.131136 -0.191434 -0.333723 0.123 Uiso 1 1 calc R U . . .
C11 C 0.13047(14) -0.2740(4) -0.3987(4) 0.136(3) Uani 1 1 d D U . . .
H11A H 0.137095 -0.283996 -0.436944 0.204 Uiso 1 1 calc R U . . .
H11B H 0.112273 -0.278450 -0.413802 0.204 Uiso 1 1 calc R U . . .
H11C H 0.137426 -0.309217 -0.362147 0.204 Uiso 1 1 calc R U . . .
C12 C 0.17644(13) -0.2150(3) -0.2870(3) 0.064(2) Uani 0.787(9) 1 d D U P A 1
H12A H 0.163871 -0.230577 -0.264526 0.077 Uiso 0.787(9) 1 calc R U P A 1
H12B H 0.187689 -0.179074 -0.257104 0.077 Uiso 0.787(9) 1 calc R U P A 1
C13 C 0.19142(19) -0.2812(4) -0.2981(5) 0.092(3) Uani 0.787(9) 1 d D U P A 1
H13A H 0.179984 -0.319763 -0.321539 0.138 Uiso 0.787(9) 1 calc R U P A 1
H13B H 0.201701 -0.299532 -0.254035 0.138 Uiso 0.787(9) 1 calc R U P A 1
H13C H 0.202195 -0.266802 -0.325825 0.138 Uiso 0.787(9) 1 calc R U P A 1
C12' C 0.1820(4) -0.2438(12) -0.3391(12) 0.081(5) Uani 0.213(9) 1 d D U P A 2
H12C H 0.195949 -0.232521 -0.357905 0.097 Uiso 0.213(9) 1 calc R U P A 2
H12D H 0.173507 -0.288245 -0.362264 0.097 Uiso 0.213(9) 1 calc R U P A 2
C13' C 0.1926(7) -0.259(2) -0.2611(12) 0.088(9) Uani 0.213(9) 1 d D U P A 2
H13D H 0.197461 -0.213193 -0.236665 0.132 Uiso 0.213(9) 1 calc R U P A 2
H13E H 0.207257 -0.291331 -0.252926 0.132 Uiso 0.213(9) 1 calc R U P A 2
H13F H 0.179849 -0.283540 -0.244805 0.132 Uiso 0.213(9) 1 calc R U P A 2
C14 C 0.16103(8) -0.0455(2) -0.2347(2) 0.0508(11) Uani 1 1 d . U . . .
H14 H 0.147797 -0.082462 -0.254924 0.061 Uiso 1 1 calc R U . . .
C15 C 0.14790(9) 0.0260(3) -0.2232(2) 0.0612(13) Uani 1 1 d . U . . .
C16 C 0.12475(11) 0.0226(4) -0.2100(3) 0.0929(18) Uani 1 1 d . U . . .
H16 H 0.117096 -0.023408 -0.208524 0.111 Uiso 1 1 calc R U . . .
C17 C 0.11265(15) 0.0881(6) -0.1989(4) 0.130(3) Uani 1 1 d . U . . .
H17 H 0.096731 0.086181 -0.191441 0.155 Uiso 1 1 calc R U . . .
C18 C 0.12433(18) 0.1537(5) -0.1990(4) 0.132(3) Uani 1 1 d . U . . .
H18 H 0.116594 0.196932 -0.189388 0.158 Uiso 1 1 calc R U . . .
C19 C 0.14701(15) 0.1596(4) -0.2128(3) 0.110(2) Uani 1 1 d . U . . .
H19 H 0.154400 0.206005 -0.214656 0.132 Uiso 1 1 calc R U . . .
C20 C 0.15886(12) 0.0940(3) -0.2240(3) 0.0805(16) Uani 1 1 d . U . . .
H20 H 0.174642 0.096800 -0.232160 0.097 Uiso 1 1 calc R U . . .
C21 C 0.17738(9) -0.0762(2) -0.1655(2) 0.0510(11) Uani 1 1 d . U . . .
C22 C 0.16791(11) -0.1271(3) -0.1273(2) 0.0698(14) Uani 1 1 d . U . . .
H22 H 0.151015 -0.142320 -0.142970 0.084 Uiso 1 1 calc R U . . .
C23 C 0.18407(14) -0.1556(3) -0.0647(3) 0.0810(16) Uani 1 1 d . U . . .
H23 H 0.177784 -0.189814 -0.039134 0.097 Uiso 1 1 calc R U . . .
C24 C 0.20867(14) -0.1335(3) -0.0416(3) 0.0888(18) Uani 1 1 d . U . . .
H24 H 0.219211 -0.153271 -0.000533 0.107 Uiso 1 1 calc R U . . .
C25 C 0.21806(11) -0.0828(3) -0.0776(3) 0.0804(16) Uani 1 1 d . U . . .
H25 H 0.234908 -0.067296 -0.061250 0.097 Uiso 1 1 calc R U . . .
C26 C 0.20225(9) -0.0543(3) -0.1392(2) 0.0637(13) Uani 1 1 d . U . . .
H26 H 0.208753 -0.019106 -0.163409 0.076 Uiso 1 1 calc R U . . .
N1 N 0.14568(7) 0.0013(2) -0.43435(17) 0.0595(10) Uani 1 1 d D U . . .
N2 N 0.17900(7) -0.1022(2) -0.47385(17) 0.0579(10) Uani 1 1 d D U . . .
N3 N 0.21510(6) -0.0438(2) -0.35280(18) 0.0547(9) Uani 1 1 d D U . . .
O1 O 0.17503(5) -0.03484(16) -0.28089(13) 0.0515(7) Uani 1 1 d . U . . .
O2 O 0.16387(6) -0.18090(16) -0.35342(15) 0.0595(8) Uani 1 1 d D U . . .
Mg1 Mg 0.17471(2) -0.07121(7) -0.36806(6) 0.0403(3) Uani 1 1 d D U . . .
C27 C 0.33316(7) 0.0210(2) -0.25816(19) 0.0388(9) Uani 1 1 d . U . . .
C28 C 0.35441(7) 0.0664(2) -0.2531(2) 0.0436(10) Uani 1 1 d . U . . .
H28 H 0.368891 0.059731 -0.215672 0.052 Uiso 1 1 calc R U . . .
C29 C 0.35463(8) 0.1207(2) -0.3015(2) 0.0502(11) Uani 1 1 d D U . . .
C30 C 0.33344(9) 0.1333(2) -0.3570(2) 0.0562(12) Uani 1 1 d . U . . .
H30 H 0.333645 0.169610 -0.389874 0.067 Uiso 1 1 calc R U . . .
C31 C 0.31205(8) 0.0913(2) -0.3630(2) 0.0525(11) Uani 1 1 d D U . . .
C32 C 0.31199(8) 0.0366(2) -0.3146(2) 0.0447(10) Uani 1 1 d . U . . .
H32 H 0.297209 0.009073 -0.319717 0.054 Uiso 1 1 calc R U . . .
C33 C 0.37810(10) 0.1649(3) -0.2957(3) 0.0710(14) Uani 1 1 d D U . . .
C34 C 0.28871(11) 0.1043(3) -0.4226(3) 0.0763(15) Uani 1 1 d D U . . .
C35 C 0.31165(7) -0.1070(2) -0.2265(2) 0.0389(9) Uani 1 1 d . U . . .
C36 C 0.30718(7) -0.1391(2) -0.2920(2) 0.0416(10) Uani 1 1 d . U . . .
H36 H 0.315010 -0.118554 -0.322972 0.050 Uiso 1 1 calc R U . . .
C37 C 0.29161(8) -0.2000(2) -0.3125(2) 0.0437(10) Uani 1 1 d D U . . .
C38 C 0.28005(8) -0.2332(2) -0.2680(2) 0.0468(10) Uani 1 1 d . U . . .
H38 H 0.269768 -0.275041 -0.281585 0.056 Uiso 1 1 calc R U . . .
C39 C 0.28404(8) -0.2033(2) -0.2031(2) 0.0447(10) Uani 1 1 d D U . . .
C40 C 0.29945(7) -0.1411(2) -0.1831(2) 0.0433(10) Uani 1 1 d . U . . .
H40 H 0.301702 -0.121471 -0.138956 0.052 Uiso 1 1 calc R U . . .
C41 C 0.28622(9) -0.2299(3) -0.3843(3) 0.0611(13) Uani 1 1 d D U . . .
C42 C 0.27183(10) -0.2372(3) -0.1533(3) 0.0676(14) Uani 1 1 d D U . . .
C43 C 0.32802(7) 0.00422(19) -0.13438(19) 0.0383(9) Uani 1 1 d . U . . .
C44 C 0.30366(7) 0.03146(17) -0.14008(19) 0.0429(10) Uani 1 1 d . U . . .
H44 H 0.290795 0.022566 -0.181025 0.051 Uiso 1 1 calc R U . . .
C45 C 0.29775(8) 0.0708(2) -0.0881(2) 0.0481(10) Uani 1 1 d D U . . .
C46 C 0.31632(9) 0.0845(2) -0.0265(2) 0.0576(12) Uani 1 1 d . U . . .
H46 H 0.312472 0.110303 0.009293 0.069 Uiso 1 1 calc R U . . .
C47 C 0.34054(8) 0.0595(2) -0.0189(2) 0.0522(11) Uani 1 1 d D U . . .
C48 C 0.34616(8) 0.0208(2) -0.0723(2) 0.0462(10) Uani 1 1 d . U . . .
H48 H 0.362828 0.005306 -0.066194 0.055 Uiso 1 1 calc R U . . .
C49 C 0.27165(10) 0.0995(3) -0.0975(3) 0.0705(14) Uani 1 1 d D U . . .
C50 C 0.36073(11) 0.0745(3) 0.0471(3) 0.0811(16) Uani 1 1 d D U . . .
C51 C 0.35974(7) -0.0896(2) -0.1759(2) 0.0409(10) Uani 1 1 d . U . . .
C52 C 0.36543(8) -0.1335(2) -0.1161(2) 0.0510(11) Uani 1 1 d . U . . .
H52 H 0.354869 -0.130916 -0.087573 0.061 Uiso 1 1 calc R U . . .
C53 C 0.38627(9) -0.1808(2) -0.0978(2) 0.0600(12) Uani 1 1 d D U . . .
C54 C 0.40208(9) -0.1870(3) -0.1392(3) 0.0630(13) Uani 1 1 d . U . . .
H54 H 0.416005 -0.219018 -0.127183 0.076 Uiso 1 1 calc R U . . .
C55 C 0.39696(8) -0.1452(2) -0.1984(2) 0.0527(11) Uani 1 1 d . U . . .
C56 C 0.37608(7) -0.0979(2) -0.2167(2) 0.0452(10) Uani 1 1 d . U . . .
H56 H 0.372892 -0.070786 -0.257700 0.054 Uiso 1 1 calc R U . . .
C57 C 0.41420(10) -0.1492(3) -0.2431(3) 0.0772(15) Uani 1 1 d D U . . .
C58 C 0.39176(13) -0.2248(4) -0.0325(3) 0.0894(18) Uani 1 1 d D U . . .
B1 B 0.33341(8) -0.0416(3) -0.1990(2) 0.0398(11) Uani 1 1 d . U . . .
F1 F 0.37321(16) 0.2331(5) -0.3139(9) 0.131(4) Uani 0.571(7) 1 d D U P B 3
F2 F 0.3941(2) 0.1650(7) -0.2329(4) 0.110(4) Uani 0.571(7) 1 d D U P B 3
F3 F 0.39055(17) 0.1357(7) -0.3353(7) 0.129(4) Uani 0.571(7) 1 d D U P B 3
F4 F 0.2694(2) 0.0647(9) -0.4232(8) 0.156(5) Uani 0.571(7) 1 d D U P B 3
F5 F 0.2812(2) 0.1745(5) -0.4261(7) 0.122(3) Uani 0.571(7) 1 d D U P B 3
F6 F 0.2935(2) 0.0934(11) -0.4824(4) 0.147(4) Uani 0.571(7) 1 d D U P B 3
F7 F 0.2832(4) -0.3020(6) -0.3932(12) 0.091(5) Uani 0.571(7) 1 d D U P B 3
F8 F 0.2641(2) -0.2006(11) -0.4215(12) 0.106(6) Uani 0.571(7) 1 d D U P B 3
F9 F 0.3025(3) -0.2085(8) -0.4172(8) 0.089(5) Uani 0.571(7) 1 d D U P B 3
F10 F 0.2610(2) -0.3020(4) -0.1729(6) 0.095(3) Uani 0.571(7) 1 d D U P B 3
F11 F 0.2531(2) -0.1935(5) -0.1459(7) 0.133(4) Uani 0.571(7) 1 d D U P B 3
F12 F 0.2878(2) -0.2472(8) -0.0919(4) 0.147(5) Uani 0.571(7) 1 d D U P B 3
F13 F 0.25598(15) 0.0959(6) -0.1610(4) 0.097(3) Uani 0.571(7) 1 d D U P B 3
F14 F 0.27315(13) 0.1765(3) -0.0863(4) 0.081(2) Uani 0.571(7) 1 d D U P B 3
F15 F 0.2602(3) 0.0758(6) -0.0538(6) 0.105(4) Uani 0.571(7) 1 d D U P B 3
F16 F 0.35189(17) 0.0895(10) 0.0986(4) 0.112(4) Uani 0.512(11) 1 d D U P C 3
F17 F 0.3767(3) 0.1236(9) 0.0424(5) 0.127(4) Uani 0.512(11) 1 d D U P C 3
F18 F 0.3749(3) 0.0116(7) 0.0684(6) 0.140(4) Uani 0.512(11) 1 d D U P C 3
F19 F 0.43426(18) -0.1079(7) -0.2178(6) 0.130(4) Uani 0.571(7) 1 d D U P B 3
F20 F 0.42458(17) -0.2199(4) -0.2372(5) 0.107(3) Uani 0.571(7) 1 d D U P B 3
F21 F 0.40438(19) -0.1392(8) -0.3069(5) 0.113(4) Uani 0.571(7) 1 d D U P B 3
F22 F 0.3739(2) -0.2248(8) -0.0013(8) 0.143(5) Uani 0.571(7) 1 d D U P B 3
F23 F 0.3957(2) -0.2967(5) -0.0428(7) 0.124(4) Uani 0.571(7) 1 d D U P B 3
F24 F 0.4125(2) -0.2035(6) 0.0144(7) 0.148(6) Uani 0.571(7) 1 d D U P B 3
F1' F 0.3825(3) 0.1854(10) -0.3532(5) 0.125(5) Uani 0.429(7) 1 d D U P B 4
F2' F 0.3787(3) 0.2308(7) -0.2624(9) 0.113(4) Uani 0.429(7) 1 d D U P B 4
F3' F 0.3994(2) 0.1346(8) -0.2596(10) 0.117(5) Uani 0.429(7) 1 d D U P B 4
F4' F 0.2814(3) 0.0405(6) -0.4560(7) 0.100(4) Uani 0.429(7) 1 d D U P B 4
F5' F 0.2690(2) 0.1225(12) -0.4027(5) 0.113(5) Uani 0.429(7) 1 d D U P B 4
F6' F 0.2914(3) 0.1503(11) -0.4677(8) 0.132(5) Uani 0.429(7) 1 d D U P B 4
F7' F 0.2871(4) -0.3056(6) -0.3798(14) 0.072(5) Uani 0.429(7) 1 d D U P B 4
F8' F 0.2643(3) -0.2143(14) -0.4307(15) 0.090(6) Uani 0.429(7) 1 d D U P B 4
F9' F 0.3049(4) -0.2136(11) -0.4121(12) 0.093(7) Uani 0.429(7) 1 d D U P B 4
F10' F 0.2871(3) -0.2900(7) -0.1163(7) 0.121(5) Uani 0.429(7) 1 d D U P B 4
F11' F 0.2513(3) -0.2727(9) -0.1829(7) 0.127(6) Uani 0.429(7) 1 d D U P B 4
F12' F 0.2678(3) -0.1958(6) -0.1072(6) 0.087(3) Uani 0.429(7) 1 d D U P B 4
F13' F 0.2655(2) 0.1568(9) -0.1315(10) 0.161(6) Uani 0.429(7) 1 d D U P B 4
F14' F 0.2657(3) 0.1041(10) -0.0403(6) 0.108(5) Uani 0.429(7) 1 d D U P B 4
F15' F 0.25475(19) 0.0469(8) -0.1300(8) 0.135(5) Uani 0.429(7) 1 d D U P B 4
F16' F 0.3597(3) 0.1494(5) 0.0653(6) 0.130(4) Uani 0.488(11) 1 d D U P C 4
F17' F 0.38363(15) 0.0682(10) 0.0457(5) 0.106(4) Uani 0.488(11) 1 d D U P C 4
F18' F 0.3582(3) 0.0390(9) 0.0995(5) 0.129(5) Uani 0.488(11) 1 d D U P C 4
F19' F 0.4358(2) -0.1792(10) -0.2216(7) 0.124(5) Uani 0.429(7) 1 d D U P B 4
F20' F 0.4021(3) -0.1791(8) -0.3042(7) 0.119(5) Uani 0.429(7) 1 d D U P B 4
F21' F 0.4190(3) -0.0792(5) -0.2665(8) 0.122(4) Uani 0.429(7) 1 d D U P B 4
F22' F 0.3702(3) -0.2504(8) -0.0228(10) 0.111(5) Uani 0.429(7) 1 d D U P B 4
F23' F 0.4069(3) -0.2795(9) -0.0276(9) 0.148(6) Uani 0.429(7) 1 d D U P B 4
F24' F 0.4017(3) -0.1803(9) 0.0223(9) 0.120(5) Uani 0.429(7) 1 d D U P B 4
C59 C 0.5591(2) -0.0589(8) 0.3418(9) 0.101(5) Uani 0.5 1 d D U P D -5
H59A H 0.556609 -0.010521 0.359177 0.151 Uiso 0.5 1 calc R U P D -5
H59B H 0.560862 -0.054003 0.295919 0.151 Uiso 0.5 1 calc R U P D -5
H59C H 0.574225 -0.081150 0.371816 0.151 Uiso 0.5 1 calc R U P D -5
C60 C 0.5327(2) -0.1059(7) 0.4092(5) 0.108(4) Uani 0.5 1 d D U P D -5
H60A H 0.516014 -0.124445 0.405567 0.161 Uiso 0.5 1 calc R U P D -5
H60B H 0.534308 -0.055678 0.426548 0.161 Uiso 0.5 1 calc R U P D -5
H60C H 0.545200 -0.136973 0.440341 0.161 Uiso 0.5 1 calc R U P D -5
C61 C 0.5443(4) -0.1806(8) 0.3186(9) 0.108(5) Uani 0.5 1 d D U P D -5
H61A H 0.545501 -0.215045 0.356540 0.129 Uiso 0.5 1 calc R U P D -5
H61B H 0.561159 -0.176094 0.312915 0.129 Uiso 0.5 1 calc R U P D -5
C62 C 0.5259(2) -0.2174(7) 0.2486(8) 0.100(4) Uani 0.5 1 d D U P D -5
H62A H 0.528543 -0.195167 0.207418 0.121 Uiso 0.5 1 calc R U P D -5
H62B H 0.528384 -0.270972 0.247614 0.121 Uiso 0.5 1 calc R U P D -5
C63 C 0.4975(3) -0.2281(6) 0.3207(6) 0.094(4) Uani 0.5 1 d D U P D -5
H63A H 0.503081 -0.279079 0.326757 0.142 Uiso 0.5 1 calc R U P D -5
H63B H 0.479921 -0.225398 0.319649 0.142 Uiso 0.5 1 calc R U P D -5
H63C H 0.507564 -0.198537 0.358496 0.142 Uiso 0.5 1 calc R U P D -5
C64 C 0.4798(2) -0.2279(7) 0.1948(8) 0.097(4) Uani 0.5 1 d D U P D -5
H64A H 0.475168 -0.279176 0.200776 0.117 Uiso 0.5 1 calc R U P D -5
H64B H 0.483499 -0.221901 0.150852 0.117 Uiso 0.5 1 calc R U P D -5
C65 C 0.4580(4) -0.1638(8) 0.2069(10) 0.114(6) Uani 0.5 1 d D U P D -5
H65A H 0.445227 -0.160311 0.162064 0.137 Uiso 0.5 1 calc R U P D -5
H65B H 0.449710 -0.188712 0.237210 0.137 Uiso 0.5 1 calc R U P D -5
C66 C 0.4531(2) -0.0720(8) 0.2952(6) 0.113(4) Uani 0.5 1 d D U P D -5
H66A H 0.456752 -0.021688 0.311470 0.169 Uiso 0.5 1 calc R U P D -5
H66B H 0.461795 -0.106173 0.331071 0.169 Uiso 0.5 1 calc R U P D -5
H66C H 0.435110 -0.080695 0.283461 0.169 Uiso 0.5 1 calc R U P D -5
C67 C 0.4493(2) -0.0260(8) 0.1820(9) 0.110(6) Uani 0.5 1 d D U P D -5
H67A H 0.431175 -0.031634 0.170506 0.165 Uiso 0.5 1 calc R U P D -5
H67B H 0.454579 -0.031851 0.140862 0.165 Uiso 0.5 1 calc R U P D -5
H67C H 0.454062 0.022682 0.201329 0.165 Uiso 0.5 1 calc R U P D -5
C68 C 0.4988(2) 0.0615(6) 0.3631(5) 0.077(3) Uani 0.5 1 d D U P D -5
H68A H 0.494431 0.017859 0.385786 0.092 Uiso 0.5 1 calc R U P D -5
H68B H 0.483996 0.093955 0.350576 0.092 Uiso 0.5 1 calc R U P D -5
C69 C 0.5203(3) 0.1020(7) 0.4139(7) 0.114(5) Uani 0.5 1 d D U P D -5
H69A H 0.533840 0.067499 0.433820 0.172 Uiso 0.5 1 calc R U P D -5
H69B H 0.514369 0.123467 0.449968 0.172 Uiso 0.5 1 calc R U P D -5
H69C H 0.526481 0.140928 0.390183 0.172 Uiso 0.5 1 calc R U P D -5
C70 C 0.5132(2) 0.0982(6) 0.2672(6) 0.090(4) Uani 0.5 1 d D U P D -5
H70A H 0.517589 0.079591 0.226937 0.108 Uiso 0.5 1 calc R U P D -5
H70B H 0.528468 0.119038 0.299106 0.108 Uiso 0.5 1 calc R U P D -5
C71 C 0.4932(4) 0.1592(7) 0.245(2) 0.128(8) Uani 0.5 1 d D U P D -5
H71A H 0.477535 0.137718 0.216962 0.192 Uiso 0.5 1 calc R U P D -5
H71B H 0.498940 0.195944 0.217913 0.192 Uiso 0.5 1 calc R U P D -5
H71C H 0.490559 0.182415 0.284976 0.192 Uiso 0.5 1 calc R U P D -5
C72 C 0.51540(19) -0.0072(5) 0.1217(5) 0.064(2) Uani 0.5 1 d . U P D -5
H72 H 0.518904 0.043263 0.140987 0.077 Uiso 0.5 1 calc R U P D -5
C73 C 0.53843(17) -0.0310(5) 0.0993(4) 0.063(2) Uani 0.5 1 d D U P D -5
C74 C 0.54535(18) -0.1051(6) 0.1032(4) 0.079(3) Uani 0.5 1 d D U P D -5
H74 H 0.535971 -0.140584 0.118967 0.095 Uiso 0.5 1 calc R U P D -5
C75 C 0.56670(19) -0.1264(6) 0.0832(5) 0.088(3) Uani 0.5 1 d D U P D -5
H75 H 0.571648 -0.176195 0.085995 0.105 Uiso 0.5 1 calc R U P D -5
C76 C 0.58027(19) -0.0741(6) 0.0597(5) 0.079(3) Uani 0.5 1 d D U P D -5
H76 H 0.594235 -0.089161 0.045744 0.095 Uiso 0.5 1 calc R U P D -5
C77 C 0.57391(19) -0.0016(7) 0.0561(5) 0.080(3) Uani 0.5 1 d D U P D -5
H77 H 0.583530 0.033331 0.040625 0.096 Uiso 0.5 1 calc R U P D -5
C78 C 0.5528(2) 0.0207(7) 0.0758(5) 0.078(3) Uani 0.5 1 d D U P D -5
H78 H 0.548323 0.070882 0.073164 0.093 Uiso 0.5 1 calc R U P D -5
C79 C 0.49152(19) -0.0023(6) 0.0609(5) 0.067(3) Uani 0.5 1 d D U P D -5
C80 C 0.4800(2) 0.0641(7) 0.0373(6) 0.102(4) Uani 0.5 1 d D U P D -5
H80 H 0.487864 0.108098 0.057119 0.122 Uiso 0.5 1 calc R U P D -5
C81 C 0.4571(2) 0.0687(8) -0.0150(6) 0.119(4) Uani 0.5 1 d D U P D -5
H81 H 0.449749 0.114698 -0.030371 0.143 Uiso 0.5 1 calc R U P D -5
C82 C 0.4456(3) 0.0026(9) -0.0435(7) 0.110(5) Uani 0.5 1 d D U P D -5
H82 H 0.430085 0.003605 -0.078025 0.132 Uiso 0.5 1 calc R U P D -5
C83 C 0.4572(2) -0.0639(7) -0.0207(6) 0.097(3) Uani 0.5 1 d D U P D -5
H83 H 0.449639 -0.108303 -0.040454 0.116 Uiso 0.5 1 calc R U P D -5
C84 C 0.4800(2) -0.0659(6) 0.0315(5) 0.086(3) Uani 0.5 1 d D U P D -5
H84 H 0.487574 -0.111669 0.046707 0.103 Uiso 0.5 1 calc R U P D -5
N4 N 0.53696(16) -0.1069(5) 0.3393(5) 0.078(2) Uani 0.5 1 d D U P D -5
N5 N 0.5003(3) -0.1992(4) 0.2547(8) 0.074(2) Uani 0.5 1 d D U P D -5
N6 N 0.46180(16) -0.0836(5) 0.2334(5) 0.085(3) Uani 0.5 1 d D U P D -5
O3 O 0.51142(13) -0.0517(4) 0.1733(3) 0.0717(18) Uani 0.5 1 d . U P D -5
O4 O 0.50431(12) 0.0379(3) 0.3001(3) 0.0647(17) Uani 0.5 1 d D U P D -5
Mg2 Mg 0.5029(3) -0.07101(15) 0.2517(19) 0.054(2) Uani 0.5 1 d D U P D -5
C85 C 0.47654(8) -0.4915(2) 0.2505(2) 0.0477(10) Uani 1 1 d . U . . .
C86 C 0.46075(8) -0.4620(2) 0.1889(2) 0.0518(11) Uani 1 1 d . U . . .
H86 H 0.463264 -0.476984 0.147165 0.062 Uiso 1 1 calc R U . . .
C87 C 0.44159(9) -0.4116(3) 0.1869(3) 0.0627(13) Uani 1 1 d D U . . .
C88 C 0.43709(10) -0.3876(3) 0.2465(3) 0.0738(15) Uani 1 1 d . U . . .
H88 H 0.423961 -0.354249 0.245002 0.089 Uiso 1 1 calc R U . . .
C89 C 0.45238(10) -0.4138(3) 0.3086(3) 0.0690(14) Uani 1 1 d D U . . .
C90 C 0.47191(9) -0.4643(3) 0.3105(2) 0.0618(12) Uani 1 1 d . U . . .
H90 H 0.482227 -0.480298 0.353417 0.074 Uiso 1 1 calc R U . . .
C91 C 0.42580(11) -0.3824(3) 0.1184(3) 0.0885(18) Uani 1 1 d D U . . .
C92 C 0.44834(13) -0.3875(4) 0.3748(4) 0.108(2) Uani 1 1 d D U . . .
C93 C 0.49222(8) -0.6034(2) 0.1826(2) 0.0455(10) Uani 1 1 d . U . . .
C94 C 0.50934(9) -0.6306(3) 0.1498(2) 0.0561(12) Uani 1 1 d . U . . .
H102 H 0.526291 -0.616171 0.166619 0.067 Uiso 1 1 calc R U . . .
C95 C 0.50252(9) -0.6780(3) 0.0935(2) 0.0605(12) Uani 1 1 d D U . . .
C96 C 0.47785(10) -0.7021(3) 0.0680(2) 0.0657(13) Uani 1 1 d . U . . .
H104 H 0.473146 -0.733761 0.029763 0.079 Uiso 1 1 calc R U . . .
C97 C 0.46015(8) -0.6784(3) 0.0999(2) 0.0558(12) Uani 1 1 d D U . . .
C98 C 0.46740(8) -0.6305(2) 0.1559(2) 0.0520(11) Uani 1 1 d . U . . .
H106 H 0.455199 -0.615502 0.176869 0.062 Uiso 1 1 calc R U . . .
C99 C 0.52183(12) -0.7028(4) 0.0594(3) 0.0959(19) Uani 1 1 d D U . . .
C100 C 0.43320(11) -0.7032(4) 0.0725(3) 0.0837(17) Uani 1 1 d D U . . .
B2 B 0.500000 -0.5475(4) 0.250000 0.0458(17) Uani 1 2 d S TU P . .
F25 F 0.4097(2) -0.3297(7) 0.1223(6) 0.139(4) Uani 0.607(7) 1 d D U P E 6
F26 F 0.43969(16) -0.3530(7) 0.0815(5) 0.118(3) Uani 0.607(7) 1 d D U P E 6
F27 F 0.4126(2) -0.4361(6) 0.0814(6) 0.150(5) Uani 0.607(7) 1 d D U P E 6
F28 F 0.4249(2) -0.3982(9) 0.3761(6) 0.165(4) Uani 0.607(7) 1 d D U P E 6
F29 F 0.4640(2) -0.4171(7) 0.4333(4) 0.136(3) Uani 0.607(7) 1 d D U P E 6
F30 F 0.4528(3) -0.3138(4) 0.3848(5) 0.133(3) Uani 0.607(7) 1 d D U P E 6
F31 F 0.5422(2) -0.6647(6) 0.0725(7) 0.138(4) Uani 0.607(7) 1 d D U P E 6
F32 F 0.51264(19) -0.7176(7) -0.0060(4) 0.133(4) Uani 0.607(7) 1 d D U P E 6
F33 F 0.53106(15) -0.7746(4) 0.0856(5) 0.124(3) Uani 0.607(7) 1 d D U P E 6
F34 F 0.4234(2) -0.7244(11) 0.1191(5) 0.152(4) Uani 0.607(7) 1 d D U P E 6
F35 F 0.41833(15) -0.6489(6) 0.0402(10) 0.159(4) Uani 0.607(7) 1 d D U P E 6
F36 F 0.42958(17) -0.7573(8) 0.0279(9) 0.147(4) Uani 0.607(7) 1 d D U P E 6
F25' F 0.4252(3) -0.4248(10) 0.0647(7) 0.125(6) Uani 0.393(7) 1 d D U P E 7
F26' F 0.4337(4) -0.3167(8) 0.1073(10) 0.165(7) Uani 0.393(7) 1 d D U P E 7
F27' F 0.4014(2) -0.3748(11) 0.1165(9) 0.138(5) Uani 0.393(7) 1 d D U P E 7
F28' F 0.4283(4) -0.3448(12) 0.3639(9) 0.175(7) Uani 0.393(7) 1 d D U P E 7
F29' F 0.4442(5) -0.4434(7) 0.4119(9) 0.151(5) Uani 0.393(7) 1 d D U P E 7
F30' F 0.4674(3) -0.3520(15) 0.4114(10) 0.182(7) Uani 0.393(7) 1 d D U P E 7
F31' F 0.5444(3) -0.7040(11) 0.0986(8) 0.135(6) Uani 0.393(7) 1 d D U P E 7
F32' F 0.5239(3) -0.6450(8) 0.0134(8) 0.130(4) Uani 0.393(7) 1 d D U P E 7
F33' F 0.5162(4) -0.7585(8) 0.0195(10) 0.148(6) Uani 0.393(7) 1 d D U P E 7
F34' F 0.4319(2) -0.7766(7) 0.0886(12) 0.130(5) Uani 0.393(7) 1 d D U P E 7
F35' F 0.4172(2) -0.6695(10) 0.0971(9) 0.107(5) Uani 0.393(7) 1 d D U P E 7
F36' F 0.4247(2) -0.7012(13) 0.0039(4) 0.108(4) Uani 0.393(7) 1 d D U P E 7


_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 1.469(6) . ?
C2 N1 1.477(5) . ?
C3 N1 1.490(5) . ?
C3 C4 1.499(6) . ?
C4 N2 1.481(5) . ?
C5 N2 1.488(6) . ?
C6 N2 1.481(5) . ?
C6 C7 1.491(6) . ?
C7 N3 1.488(5) . ?
C8 N3 1.468(5) . ?
C9 N3 1.473(5) . ?
C10 O2 1.430(6) . ?
C10 C11 1.438(7) . ?
C12 O2 1.450(6) . ?
C12 C13 1.497(9) . ?
C12' O2 1.476(15) . ?
C12' C13' 1.534(19) . ?
C14 O1 1.382(5) . ?
C14 C15 1.519(6) . ?
C14 C21 1.523(6) . ?
C15 C20 1.362(7) . ?
C15 C16 1.374(7) . ?
C16 C17 1.399(9) . ?
C17 C18 1.339(10) . ?
C18 C19 1.357(10) . ?
C19 C20 1.393(8) . ?
C21 C26 1.371(6) . ?
C21 C22 1.388(6) . ?
C22 C23 1.409(7) . ?
C23 C24 1.354(8) . ?
C24 C25 1.354(7) . ?
C25 C26 1.387(6) . ?
N1 Mg1 2.184(4) . ?
N2 Mg1 2.279(4) . ?
N3 Mg1 2.205(4) . ?
O1 Mg1 1.868(3) . ?
O2 Mg1 2.098(3) . ?
C27 C32 1.397(5) . ?
C27 C28 1.402(5) . ?
C27 B1 1.632(6) . ?
C28 C29 1.380(5) . ?
C29 C30 1.377(6) . ?
C29 C33 1.488(6) . ?
C30 C31 1.371(6) . ?
C31 C32 1.383(5) . ?
C31 C34 1.497(6) . ?
C33 F1 1.281(8) . ?
C33 F1' 1.300(9) . ?
C33 F3' 1.301(10) . ?
C33 F3 1.302(8) . ?
C33 F2 1.314(8) . ?
C33 F2' 1.353(9) . ?
C34 F6' 1.265(9) . ?
C34 F4 1.274(8) . ?
C34 F5' 1.300(10) . ?
C34 F5 1.319(8) . ?
C34 F6 1.320(9) . ?
C34 F4' 1.328(10) . ?
C35 C40 1.389(5) . ?
C35 C36 1.394(5) . ?
C35 B1 1.650(6) . ?
C36 C37 1.373(5) . ?
C37 C38 1.377(5) . ?
C37 C41 1.488(6) . ?
C38 C39 1.368(5) . ?
C39 C40 1.386(5) . ?
C39 C42 1.490(6) . ?
C41 F7 1.307(11) . ?
C41 F9 1.316(9) . ?
C41 F8' 1.321(14) . ?
C41 F8 1.334(11) . ?
C41 F9' 1.339(12) . ?
C41 F7' 1.359(12) . ?
C42 F12' 1.257(9) . ?
C42 F11' 1.281(11) . ?
C42 F12 1.302(8) . ?
C42 F10 1.311(8) . ?
C42 F11 1.335(9) . ?
C42 F10' 1.336(10) . ?
C43 C48 1.384(5) . ?
C43 C44 1.398(5) . ?
C43 B1 1.637(6) . ?
C44 C45 1.377(5) . ?
C45 C46 1.380(6) . ?
C45 C49 1.483(6) . ?
C46 C47 1.371(6) . ?
C47 C48 1.388(5) . ?
C47 C50 1.488(6) . ?
C49 F13' 1.225(10) . ?
C49 F14' 1.287(12) . ?
C49 F15 1.291(10) . ?
C49 F13 1.319(8) . ?
C49 F15' 1.351(10) . ?
C49 F14 1.395(8) . ?
C50 F17 1.266(9) . ?
C50 F17' 1.272(9) . ?
C50 F18' 1.273(9) . ?
C50 F16 1.294(8) . ?
C50 F18 1.365(9) . ?
C50 F16' 1.395(9) . ?
C51 C56 1.390(5) . ?
C51 C52 1.395(5) . ?
C51 B1 1.630(6) . ?
C52 C53 1.385(6) . ?
C53 C54 1.373(6) . ?
C53 C58 1.487(7) . ?
C54 C55 1.365(6) . ?
C55 C56 1.387(5) . ?
C55 C57 1.487(7) . ?
C57 F21 1.252(9) . ?
C57 F19' 1.259(9) . ?
C57 F19 1.302(8) . ?
C57 F20' 1.329(12) . ?
C57 F20 1.379(8) . ?
C57 F21' 1.390(9) . ?
C58 F23' 1.272(14) . ?
C58 F24 1.308(10) . ?
C58 F22 1.311(11) . ?
C58 F23 1.333(9) . ?
C58 F22' 1.335(16) . ?
C58 F24' 1.340(16) . ?
C59 N4 1.478(10) . ?
C60 N4 1.492(9) . ?
C61 N4 1.474(13) . ?
C61 C62 1.617(15) . ?
C62 N5 1.478(13) . ?
C63 N5 1.477(13) . ?
C64 N5 1.481(13) . ?
C64 C65 1.728(16) . ?
C65 N6 1.525(12) . ?
C66 N6 1.472(10) . ?
C67 N6 1.481(12) . ?
C68 O4 1.450(9) . ?
C68 C69 1.506(12) . ?
C70 O4 1.425(10) . ?
C70 C71 1.521(14) . ?
C72 O3 1.377(10) . ?
C72 C79 1.514(13) . ?
C72 C73 1.523(12) . ?
C73 C74 1.376(11) . ?
C73 C78 1.389(12) . ?
C74 C75 1.399(11) . ?
C75 C76 1.365(11) . ?
C76 C77 1.341(12) . ?
C77 C78 1.387(13) . ?
C79 C84 1.352(11) . ?
C79 C80 1.365(12) . ?
C80 C81 1.388(13) . ?
C81 C82 1.385(14) . ?
C82 C83 1.366(14) . ?
C83 C84 1.383(12) . ?
N4 Mg2 2.258(19) . ?
N5 Mg2 2.303(8) . ?
N6 Mg2 2.191(18) . ?
O3 Mg2 1.81(4) . ?
O4 Mg2 2.172(19) . ?
C85 C86 1.394(6) . ?
C85 C90 1.395(6) . ?
C85 B2 1.635(6) . ?
C86 C87 1.379(6) . ?
C87 C88 1.363(7) . ?
C87 C91 1.494(7) . ?
C88 C89 1.371(7) . ?
C89 C90 1.395(6) . ?
C89 C92 1.491(8) . ?
C91 F26' 1.297(11) . ?
C91 F27 1.299(9) . ?
C91 F25' 1.312(11) . ?
C91 F25 1.312(8) . ?
C91 F26 1.320(9) . ?
C91 F27' 1.339(11) . ?
C92 F30' 1.265(12) . ?
C92 F28' 1.307(12) . ?
C92 F29' 1.308(12) . ?
C92 F28 1.308(10) . ?
C92 F30 1.346(9) . ?
C92 F29 1.349(10) . ?
C93 C94 1.386(6) . ?
C93 C98 1.399(6) . ?
C93 B2 1.640(6) . ?
C94 C95 1.377(6) . ?
C95 C96 1.371(6) . ?
C95 C99 1.490(7) . ?
C96 C97 1.379(6) . ?
C97 C98 1.381(6) . ?
C97 C100 1.489(7) . ?
C99 F31' 1.261(12) . ?
C99 F33' 1.262(11) . ?
C99 F31 1.272(9) . ?
C99 F32 1.295(9) . ?
C99 F32' 1.416(10) . ?
C99 F33 1.425(8) . ?
C100 F34 1.269(9) . ?
C100 F35' 1.280(10) . ?
C100 F36 1.297(8) . ?
C100 F35 1.314(9) . ?
C100 F36' 1.324(10) . ?
C100 F34' 1.361(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C3 C4 111.3(4) . . ?
N2 C4 C3 109.7(4) . . ?
N2 C6 C7 111.4(4) . . ?
N3 C7 C6 111.6(4) . . ?
O2 C10 C11 117.3(6) . . ?
O2 C12 C13 109.3(6) . . ?
O2 C12' C13' 112(2) . . ?
O1 C14 C15 111.6(4) . . ?
O1 C14 C21 111.7(4) . . ?
C15 C14 C21 110.1(3) . . ?
C20 C15 C16 118.6(5) . . ?
C20 C15 C14 121.4(5) . . ?
C16 C15 C14 120.0(5) . . ?
C15 C16 C17 120.3(7) . . ?
C18 C17 C16 119.0(8) . . ?
C17 C18 C19 122.6(8) . . ?
C18 C19 C20 117.9(8) . . ?
C15 C20 C19 121.6(6) . . ?
C26 C21 C22 117.8(5) . . ?
C26 C21 C14 120.4(4) . . ?
C22 C21 C14 121.8(4) . . ?
C21 C22 C23 119.6(5) . . ?
C24 C23 C22 120.5(5) . . ?
C23 C24 C25 120.6(6) . . ?
C24 C25 C26 119.2(6) . . ?
C21 C26 C25 122.3(5) . . ?
C1 N1 C2 107.6(4) . . ?
C1 N1 C3 110.4(4) . . ?
C2 N1 C3 110.4(4) . . ?
C1 N1 Mg1 106.1(3) . . ?
C2 N1 Mg1 114.0(3) . . ?
C3 N1 Mg1 108.4(3) . . ?
C4 N2 C6 110.3(4) . . ?
C4 N2 C5 108.4(4) . . ?
C6 N2 C5 107.3(4) . . ?
C4 N2 Mg1 105.3(3) . . ?
C6 N2 Mg1 107.7(3) . . ?
C5 N2 Mg1 117.8(3) . . ?
C8 N3 C9 107.3(4) . . ?
C8 N3 C7 110.8(4) . . ?
C9 N3 C7 109.3(4) . . ?
C8 N3 Mg1 107.1(3) . . ?
C9 N3 Mg1 112.6(3) . . ?
C7 N3 Mg1 109.7(3) . . ?
C14 O1 Mg1 136.9(3) . . ?
C10 O2 C12 109.5(4) . . ?
C10 O2 C12' 116.7(11) . . ?
C10 O2 Mg1 119.0(3) . . ?
C12 O2 Mg1 116.5(3) . . ?
C12' O2 Mg1 122.6(11) . . ?
O1 Mg1 O2 96.87(13) . . ?
O1 Mg1 N1 99.92(14) . . ?
O2 Mg1 N1 117.10(15) . . ?
O1 Mg1 N3 93.33(14) . . ?
O2 Mg1 N3 120.28(14) . . ?
N1 Mg1 N3 118.61(15) . . ?
O1 Mg1 N2 171.21(15) . . ?
O2 Mg1 N2 90.84(13) . . ?
N1 Mg1 N2 80.17(13) . . ?
N3 Mg1 N2 79.07(14) . . ?
C32 C27 C28 114.9(4) . . ?
C32 C27 B1 124.0(3) . . ?
C28 C27 B1 121.0(3) . . ?
C29 C28 C27 122.4(4) . . ?
C30 C29 C28 120.6(4) . . ?
C30 C29 C33 119.0(4) . . ?
C28 C29 C33 120.3(4) . . ?
C31 C30 C29 118.8(4) . . ?
C30 C31 C32 120.3(4) . . ?
C30 C31 C34 119.8(4) . . ?
C32 C31 C34 119.9(4) . . ?
C31 C32 C27 122.9(4) . . ?
F1' C33 F3' 104.3(8) . . ?
F1 C33 F3 108.2(7) . . ?
F1 C33 F2 107.4(7) . . ?
F3 C33 F2 105.6(7) . . ?
F1' C33 F2' 102.2(8) . . ?
F3' C33 F2' 101.4(8) . . ?
F1 C33 C29 112.3(6) . . ?
F1' C33 C29 117.5(7) . . ?
F3' C33 C29 116.0(7) . . ?
F3 C33 C29 109.7(6) . . ?
F2 C33 C29 113.3(6) . . ?
F2' C33 C29 113.4(6) . . ?
F6' C34 F5' 109.8(8) . . ?
F4 C34 F5 106.4(8) . . ?
F4 C34 F6 107.2(8) . . ?
F5 C34 F6 103.6(7) . . ?
F6' C34 F4' 106.2(8) . . ?
F5' C34 F4' 102.4(8) . . ?
F6' C34 C31 115.2(7) . . ?
F4 C34 C31 115.9(5) . . ?
F5' C34 C31 112.7(6) . . ?
F5 C34 C31 111.9(6) . . ?
F6 C34 C31 110.9(6) . . ?
F4' C34 C31 109.5(6) . . ?
C40 C35 C36 115.5(4) . . ?
C40 C35 B1 122.4(3) . . ?
C36 C35 B1 121.4(3) . . ?
C37 C36 C35 122.3(4) . . ?
C36 C37 C38 120.8(4) . . ?
C36 C37 C41 120.5(4) . . ?
C38 C37 C41 118.6(4) . . ?
C39 C38 C37 118.5(4) . . ?
C38 C39 C40 120.5(4) . . ?
C38 C39 C42 120.3(4) . . ?
C40 C39 C42 119.2(4) . . ?
C39 C40 C35 122.4(4) . . ?
F7 C41 F9 107.2(9) . . ?
F7 C41 F8 104.7(9) . . ?
F9 C41 F8 104.1(9) . . ?
F8' C41 F9' 108.1(12) . . ?
F8' C41 F7' 105.5(12) . . ?
F9' C41 F7' 103.2(10) . . ?
F7 C41 C37 118.0(11) . . ?
F9 C41 C37 114.3(8) . . ?
F8' C41 C37 119.6(15) . . ?
F8 C41 C37 107.2(11) . . ?
F9' C41 C37 111.6(11) . . ?
F7' C41 C37 107.5(12) . . ?
F12' C42 F11' 108.4(9) . . ?
F12 C42 F10 106.6(7) . . ?
F12 C42 F11 107.7(8) . . ?
F10 C42 F11 104.9(7) . . ?
F12' C42 F10' 102.9(8) . . ?
F11' C42 F10' 103.4(8) . . ?
F12' C42 C39 118.0(6) . . ?
F11' C42 C39 113.4(8) . . ?
F12 C42 C39 112.6(6) . . ?
F10 C42 C39 114.2(6) . . ?
F11 C42 C39 110.4(5) . . ?
F10' C42 C39 109.4(8) . . ?
C48 C43 C44 114.8(4) . . ?
C48 C43 B1 125.2(4) . . ?
C44 C43 B1 120.0(3) . . ?
C45 C44 C43 123.3(4) . . ?
C44 C45 C46 119.9(4) . . ?
C44 C45 C49 121.0(4) . . ?
C46 C45 C49 119.1(4) . . ?
C47 C46 C45 118.7(4) . . ?
C46 C47 C48 120.4(4) . . ?
C46 C47 C50 119.1(4) . . ?
C48 C47 C50 120.5(4) . . ?
C43 C48 C47 122.9(4) . . ?
F13' C49 F14' 110.3(10) . . ?
F15 C49 F13 109.5(7) . . ?
F13' C49 F15' 106.0(8) . . ?
F14' C49 F15' 99.3(8) . . ?
F15 C49 F14 103.5(7) . . ?
F13 C49 F14 101.3(6) . . ?
F13' C49 C45 117.4(7) . . ?
F14' C49 C45 113.3(9) . . ?
F15 C49 C45 116.3(7) . . ?
F13 C49 C45 116.1(5) . . ?
F15' C49 C45 108.7(6) . . ?
F14 C49 C45 108.2(5) . . ?
F17' C50 F18' 108.7(8) . . ?
F17 C50 F16 110.4(7) . . ?
F17 C50 F18 104.6(7) . . ?
F16 C50 F18 103.4(7) . . ?
F17' C50 F16' 102.0(7) . . ?
F18' C50 F16' 103.9(7) . . ?
F17 C50 C47 114.3(6) . . ?
F17' C50 C47 116.6(6) . . ?
F18' C50 C47 114.7(7) . . ?
F16 C50 C47 113.4(6) . . ?
F18 C50 C47 109.8(6) . . ?
F16' C50 C47 109.4(6) . . ?
C56 C51 C52 115.4(4) . . ?
C56 C51 B1 124.1(4) . . ?
C52 C51 B1 120.1(4) . . ?
C53 C52 C51 122.3(4) . . ?
C54 C53 C52 120.5(4) . . ?
C54 C53 C58 119.6(5) . . ?
C52 C53 C58 119.9(5) . . ?
C55 C54 C53 118.7(4) . . ?
C54 C55 C56 120.7(4) . . ?
C54 C55 C57 119.9(4) . . ?
C56 C55 C57 119.5(4) . . ?
C55 C56 C51 122.4(4) . . ?
F21 C57 F19 112.6(8) . . ?
F19' C57 F20' 108.3(9) . . ?
F21 C57 F20 105.3(7) . . ?
F19 C57 F20 101.9(6) . . ?
F19' C57 F21' 104.5(8) . . ?
F20' C57 F21' 98.2(8) . . ?
F21 C57 C55 117.0(6) . . ?
F19' C57 C55 120.9(7) . . ?
F19 C57 C55 110.6(5) . . ?
F20' C57 C55 110.2(10) . . ?
F20 C57 C55 108.1(6) . . ?
F21' C57 C55 112.2(6) . . ?
F24 C58 F22 105.8(9) . . ?
F24 C58 F23 104.2(7) . . ?
F22 C58 F23 104.8(8) . . ?
F23' C58 F22' 108.2(11) . . ?
F23' C58 F24' 107.1(10) . . ?
F22' C58 F24' 104.4(11) . . ?
F23' C58 C53 115.8(10) . . ?
F24 C58 C53 113.2(8) . . ?
F22 C58 C53 115.9(8) . . ?
F23 C58 C53 111.9(8) . . ?
F22' C58 C53 110.6(9) . . ?
F24' C58 C53 110.0(9) . . ?
C51 B1 C27 112.9(3) . . ?
C51 B1 C43 112.8(3) . . ?
C27 B1 C43 105.8(3) . . ?
C51 B1 C35 102.5(3) . . ?
C27 B1 C35 113.0(3) . . ?
C43 B1 C35 110.0(3) . . ?
N4 C61 C62 117.3(11) . . ?
N5 C62 C61 101.9(13) . . ?
N5 C64 C65 92.9(11) . . ?
N6 C65 C64 130.1(13) . . ?
O4 C68 C69 114.2(9) . . ?
O4 C70 C71 111.5(13) . . ?
O3 C72 C79 110.7(8) . . ?
O3 C72 C73 112.9(8) . . ?
C79 C72 C73 112.1(7) . . ?
C74 C73 C78 119.1(10) . . ?
C74 C73 C72 119.5(9) . . ?
C78 C73 C72 121.3(9) . . ?
C73 C74 C75 119.1(10) . . ?
C76 C75 C74 120.2(11) . . ?
C77 C76 C75 121.4(11) . . ?
C76 C77 C78 119.3(11) . . ?
C77 C78 C73 120.8(11) . . ?
C84 C79 C80 118.1(11) . . ?
C84 C79 C72 119.3(10) . . ?
C80 C79 C72 122.4(10) . . ?
C79 C80 C81 122.7(13) . . ?
C82 C81 C80 117.9(14) . . ?
C83 C82 C81 119.6(15) . . ?
C82 C83 C84 120.5(13) . . ?
C79 C84 C83 121.1(11) . . ?
C61 N4 C59 103.9(12) . . ?
C61 N4 C60 114.1(11) . . ?
C59 N4 C60 108.3(11) . . ?
C61 N4 Mg2 105.4(9) . . ?
C59 N4 Mg2 110.4(9) . . ?
C60 N4 Mg2 114.4(12) . . ?
C63 N5 C62 110.5(12) . . ?
C63 N5 C64 110.8(12) . . ?
C62 N5 C64 111.8(11) . . ?
C63 N5 Mg2 113.3(13) . . ?
C62 N5 Mg2 98.7(10) . . ?
C64 N5 Mg2 111.2(10) . . ?
C66 N6 C67 107.1(11) . . ?
C66 N6 C65 112.6(11) . . ?
C67 N6 C65 114.9(11) . . ?
C66 N6 Mg2 114.6(12) . . ?
C67 N6 Mg2 106.9(10) . . ?
C65 N6 Mg2 100.7(9) . . ?
C72 O3 Mg2 155.4(7) . . ?
C70 O4 C68 111.9(8) . . ?
C70 O4 Mg2 116.3(12) . . ?
C68 O4 Mg2 131.7(12) . . ?
O3 Mg2 O4 103.6(8) . . ?
O3 Mg2 N6 113.0(12) . . ?
O4 Mg2 N6 93.9(10) . . ?
O3 Mg2 N4 111.7(11) . . ?
O4 Mg2 N4 89.5(9) . . ?
N6 Mg2 N4 132.9(18) . . ?
O3 Mg2 N5 104.3(14) . . ?
O4 Mg2 N5 151(2) . . ?
N6 Mg2 N5 80.4(7) . . ?
N4 Mg2 N5 74.9(6) . . ?
C86 C85 C90 114.5(4) . . ?
C86 C85 B2 121.0(3) . . ?
C90 C85 B2 124.3(4) . . ?
C87 C86 C85 123.1(4) . . ?
C88 C87 C86 120.9(5) . . ?
C88 C87 C91 119.8(5) . . ?
C86 C87 C91 119.2(5) . . ?
C87 C88 C89 118.4(5) . . ?
C88 C89 C90 120.6(5) . . ?
C88 C89 C92 119.8(5) . . ?
C90 C89 C92 119.6(5) . . ?
C85 C90 C89 122.4(5) . . ?
F26' C91 F25' 108.1(10) . . ?
F27 C91 F25 107.1(7) . . ?
F27 C91 F26 106.8(8) . . ?
F25 C91 F26 104.9(7) . . ?
F26' C91 F27' 106.7(9) . . ?
F25' C91 F27' 104.5(9) . . ?
F26' C91 C87 110.0(9) . . ?
F27 C91 C87 110.3(7) . . ?
F25' C91 C87 115.3(8) . . ?
F25 C91 C87 114.6(7) . . ?
F26 C91 C87 112.6(6) . . ?
F27' C91 C87 111.7(9) . . ?
F30' C92 F28' 108.7(10) . . ?
F30' C92 F29' 107.7(11) . . ?
F28' C92 F29' 105.4(10) . . ?
F28 C92 F30 106.1(8) . . ?
F28 C92 F29 107.8(8) . . ?
F30 C92 F29 102.3(8) . . ?
F30' C92 C89 111.5(10) . . ?
F28' C92 C89 112.0(10) . . ?
F29' C92 C89 111.3(9) . . ?
F28 C92 C89 112.0(7) . . ?
F30 C92 C89 112.1(7) . . ?
F29 C92 C89 115.6(6) . . ?
C94 C93 C98 114.6(4) . . ?
C94 C93 B2 124.0(3) . . ?
C98 C93 B2 121.3(3) . . ?
C95 C94 C93 123.3(4) . . ?
C96 C95 C94 120.3(4) . . ?
C96 C95 C99 119.5(5) . . ?
C94 C95 C99 120.2(5) . . ?
C95 C96 C97 118.8(4) . . ?
C96 C97 C98 119.8(4) . . ?
C96 C97 C100 119.8(4) . . ?
C98 C97 C100 120.4(4) . . ?
C97 C98 C93 123.1(4) . . ?
F31' C99 F33' 113.3(10) . . ?
F31 C99 F32 112.3(8) . . ?
F31' C99 F32' 99.9(9) . . ?
F33' C99 F32' 102.2(9) . . ?
F31 C99 F33 102.1(7) . . ?
F32 C99 F33 100.5(7) . . ?
F31' C99 C95 114.9(10) . . ?
F33' C99 C95 117.1(10) . . ?
F31 C99 C95 116.6(7) . . ?
F32 C99 C95 114.3(6) . . ?
F32' C99 C95 106.7(6) . . ?
F33 C99 C95 108.9(6) . . ?
F34 C100 F36 106.1(8) . . ?
F34 C100 F35 104.5(8) . . ?
F36 C100 F35 105.2(7) . . ?
F35' C100 F36' 108.5(8) . . ?
F35' C100 F34' 105.8(9) . . ?
F36' C100 F34' 104.3(8) . . ?
F34 C100 C97 114.0(6) . . ?
F35' C100 C97 116.0(7) . . ?
F36 C100 C97 114.4(6) . . ?
F35 C100 C97 111.7(6) . . ?
F36' C100 C97 112.9(7) . . ?
F34' C100 C97 108.4(8) . . ?
C85 B2 C85 104.4(5) 2_655 . ?
C85 B2 C93 111.3(2) 2_655 2_655 ?
C85 B2 C93 112.7(2) . 2_655 ?
C85 B2 C93 112.7(2) 2_655 . ?
C85 B2 C93 111.3(2) . . ?
C93 B2 C93 104.7(5) 2_655 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C3 C4 N2 58.0(6) . . . . ?
N2 C6 C7 N3 52.6(6) . . . . ?
O1 C14 C15 C20 -34.0(6) . . . . ?
C21 C14 C15 C20 90.7(5) . . . . ?
O1 C14 C15 C16 147.6(4) . . . . ?
C21 C14 C15 C16 -87.7(5) . . . . ?
C20 C15 C16 C17 1.1(8) . . . . ?
C14 C15 C16 C17 179.5(5) . . . . ?
C15 C16 C17 C18 -2.1(11) . . . . ?
C16 C17 C18 C19 3.1(13) . . . . ?
C17 C18 C19 C20 -2.9(12) . . . . ?
C16 C15 C20 C19 -0.9(8) . . . . ?
C14 C15 C20 C19 -179.4(5) . . . . ?
C18 C19 C20 C15 1.8(9) . . . . ?
O1 C14 C21 C26 35.4(5) . . . . ?
C15 C14 C21 C26 -89.3(5) . . . . ?
O1 C14 C21 C22 -144.2(4) . . . . ?
C15 C14 C21 C22 91.1(5) . . . . ?
C26 C21 C22 C23 -1.6(7) . . . . ?
C14 C21 C22 C23 178.0(4) . . . . ?
C21 C22 C23 C24 0.2(8) . . . . ?
C22 C23 C24 C25 1.0(9) . . . . ?
C23 C24 C25 C26 -0.8(9) . . . . ?
C22 C21 C26 C25 1.9(7) . . . . ?
C14 C21 C26 C25 -177.7(4) . . . . ?
C24 C25 C26 C21 -0.7(8) . . . . ?
C4 C3 N1 C1 76.6(5) . . . . ?
C4 C3 N1 C2 -164.6(4) . . . . ?
C4 C3 N1 Mg1 -39.2(5) . . . . ?
C3 C4 N2 C6 -159.7(4) . . . . ?
C3 C4 N2 C5 83.0(5) . . . . ?
C3 C4 N2 Mg1 -43.9(4) . . . . ?
C7 C6 N2 C4 76.1(5) . . . . ?
C7 C6 N2 C5 -166.0(4) . . . . ?
C7 C6 N2 Mg1 -38.3(5) . . . . ?
C6 C7 N3 C8 79.9(5) . . . . ?
C6 C7 N3 C9 -162.1(4) . . . . ?
C6 C7 N3 Mg1 -38.2(5) . . . . ?
C15 C14 O1 Mg1 -117.5(4) . . . . ?
C21 C14 O1 Mg1 118.7(4) . . . . ?
C11 C10 O2 C12 -75.4(7) . . . . ?
C11 C10 O2 C12' -18.9(13) . . . . ?
C11 C10 O2 Mg1 147.1(5) . . . . ?
C13 C12 O2 C10 104.4(6) . . . . ?
C13 C12 O2 Mg1 -116.9(5) . . . . ?
C13' C12' O2 C10 -99(2) . . . . ?
C13' C12' O2 Mg1 95(2) . . . . ?
C14 O1 Mg1 O2 -36.2(4) . . . . ?
C14 O1 Mg1 N1 82.9(4) . . . . ?
C14 O1 Mg1 N3 -157.3(4) . . . . ?
C32 C27 C28 C29 -2.1(6) . . . . ?
B1 C27 C28 C29 -178.8(4) . . . . ?
C27 C28 C29 C30 1.1(6) . . . . ?
C27 C28 C29 C33 -176.9(4) . . . . ?
C28 C29 C30 C31 0.5(7) . . . . ?
C33 C29 C30 C31 178.5(4) . . . . ?
C29 C30 C31 C32 -0.9(7) . . . . ?
C29 C30 C31 C34 179.5(4) . . . . ?
C30 C31 C32 C27 -0.3(6) . . . . ?
C34 C31 C32 C27 179.3(4) . . . . ?
C28 C27 C32 C31 1.7(6) . . . . ?
B1 C27 C32 C31 178.3(4) . . . . ?
C30 C29 C33 F1 39.0(11) . . . . ?
C28 C29 C33 F1 -143.0(10) . . . . ?
C30 C29 C33 F1' -31.7(13) . . . . ?
C28 C29 C33 F1' 146.3(12) . . . . ?
C30 C29 C33 F3' -156.0(11) . . . . ?
C28 C29 C33 F3' 22.0(13) . . . . ?
C30 C29 C33 F3 -81.3(9) . . . . ?
C28 C29 C33 F3 96.7(9) . . . . ?
C30 C29 C33 F2 160.9(8) . . . . ?
C28 C29 C33 F2 -21.1(9) . . . . ?
C30 C29 C33 F2' 87.2(10) . . . . ?
C28 C29 C33 F2' -94.8(10) . . . . ?
C30 C31 C34 F6' 6.1(16) . . . . ?
C32 C31 C34 F6' -173.5(14) . . . . ?
C30 C31 C34 F4 -177.7(13) . . . . ?
C32 C31 C34 F4 2.6(14) . . . . ?
C30 C31 C34 F5' -121.0(12) . . . . ?
C32 C31 C34 F5' 59.4(12) . . . . ?
C30 C31 C34 F5 -55.5(11) . . . . ?
C32 C31 C34 F5 124.9(10) . . . . ?
C30 C31 C34 F6 59.7(12) . . . . ?
C32 C31 C34 F6 -119.9(11) . . . . ?
C30 C31 C34 F4' 125.7(10) . . . . ?
C32 C31 C34 F4' -54.0(11) . . . . ?
C40 C35 C36 C37 0.5(6) . . . . ?
B1 C35 C36 C37 171.4(4) . . . . ?
C35 C36 C37 C38 -1.4(6) . . . . ?
C35 C36 C37 C41 176.6(4) . . . . ?
C36 C37 C38 C39 1.2(6) . . . . ?
C41 C37 C38 C39 -176.8(4) . . . . ?
C37 C38 C39 C40 -0.2(6) . . . . ?
C37 C38 C39 C42 179.8(4) . . . . ?
C38 C39 C40 C35 -0.7(6) . . . . ?
C42 C39 C40 C35 179.3(4) . . . . ?
C36 C35 C40 C39 0.6(6) . . . . ?
B1 C35 C40 C39 -170.2(4) . . . . ?
C36 C37 C41 F7 145.9(10) . . . . ?
C38 C37 C41 F7 -36.1(11) . . . . ?
C36 C37 C41 F9 18.4(10) . . . . ?
C38 C37 C41 F9 -163.6(9) . . . . ?
C36 C37 C41 F8' -101.8(13) . . . . ?
C38 C37 C41 F8' 76.2(13) . . . . ?
C36 C37 C41 F8 -96.4(11) . . . . ?
C38 C37 C41 F8 81.6(11) . . . . ?
C36 C37 C41 F9' 25.7(12) . . . . ?
C38 C37 C41 F9' -156.3(11) . . . . ?
C36 C37 C41 F7' 138.1(11) . . . . ?
C38 C37 C41 F7' -43.9(11) . . . . ?
C38 C39 C42 F12' -154.0(9) . . . . ?
C40 C39 C42 F12' 26.0(10) . . . . ?
C38 C39 C42 F11' -25.7(11) . . . . ?
C40 C39 C42 F11' 154.2(10) . . . . ?
C38 C39 C42 F12 132.0(9) . . . . ?
C40 C39 C42 F12 -48.0(10) . . . . ?
C38 C39 C42 F10 10.2(8) . . . . ?
C40 C39 C42 F10 -169.8(7) . . . . ?
C38 C39 C42 F11 -107.6(8) . . . . ?
C40 C39 C42 F11 72.3(9) . . . . ?
C38 C39 C42 F10' 89.0(9) . . . . ?
C40 C39 C42 F10' -91.0(9) . . . . ?
C48 C43 C44 C45 -1.0(3) . . . . ?
B1 C43 C44 C45 -179.6(3) . . . . ?
C43 C44 C45 C46 -0.5(3) . . . . ?
C43 C44 C45 C49 178.9(3) . . . . ?
C44 C45 C46 C47 1.1(5) . . . . ?
C49 C45 C46 C47 -178.3(4) . . . . ?
C45 C46 C47 C48 -0.2(6) . . . . ?
C45 C46 C47 C50 179.5(4) . . . . ?
C44 C43 C48 C47 1.8(5) . . . . ?
B1 C43 C48 C47 -179.6(4) . . . . ?
C46 C47 C48 C43 -1.3(6) . . . . ?
C50 C47 C48 C43 178.9(4) . . . . ?
C44 C45 C49 F13' -78.9(13) . . . . ?
C46 C45 C49 F13' 100.5(13) . . . . ?
C44 C45 C49 F14' 150.6(8) . . . . ?
C46 C45 C49 F14' -30.0(10) . . . . ?
C44 C45 C49 F15 120.5(7) . . . . ?
C46 C45 C49 F15 -60.1(8) . . . . ?
C44 C45 C49 F13 -10.6(8) . . . . ?
C46 C45 C49 F13 168.8(7) . . . . ?
C44 C45 C49 F15' 41.3(9) . . . . ?
C46 C45 C49 F15' -139.3(9) . . . . ?
C44 C45 C49 F14 -123.6(5) . . . . ?
C46 C45 C49 F14 55.8(6) . . . . ?
C46 C47 C50 F17 -107.4(12) . . . . ?
C48 C47 C50 F17 72.4(12) . . . . ?
C46 C47 C50 F17' -162.3(11) . . . . ?
C48 C47 C50 F17' 17.5(12) . . . . ?
C46 C47 C50 F18' 69.1(12) . . . . ?
C48 C47 C50 F18' -111.2(12) . . . . ?
C46 C47 C50 F16 20.4(11) . . . . ?
C48 C47 C50 F16 -159.8(10) . . . . ?
C46 C47 C50 F18 135.5(10) . . . . ?
C48 C47 C50 F18 -44.8(11) . . . . ?
C46 C47 C50 F16' -47.2(11) . . . . ?
C48 C47 C50 F16' 132.5(10) . . . . ?
C56 C51 C52 C53 1.4(6) . . . . ?
B1 C51 C52 C53 173.7(4) . . . . ?
C51 C52 C53 C54 -1.0(7) . . . . ?
C51 C52 C53 C58 178.4(5) . . . . ?
C52 C53 C54 C55 0.5(7) . . . . ?
C58 C53 C54 C55 -178.9(5) . . . . ?
C53 C54 C55 C56 -0.5(7) . . . . ?
C53 C54 C55 C57 178.2(4) . . . . ?
C54 C55 C56 C51 1.1(6) . . . . ?
C57 C55 C56 C51 -177.7(4) . . . . ?
C52 C51 C56 C55 -1.5(6) . . . . ?
B1 C51 C56 C55 -173.4(4) . . . . ?
C54 C55 C57 F21 149.4(9) . . . . ?
C56 C55 C57 F21 -31.9(10) . . . . ?
C54 C55 C57 F19' -13.2(13) . . . . ?
C56 C55 C57 F19' 165.5(11) . . . . ?
C54 C55 C57 F19 -79.9(9) . . . . ?
C56 C55 C57 F19 98.8(9) . . . . ?
C54 C55 C57 F20' 114.4(9) . . . . ?
C56 C55 C57 F20' -66.9(9) . . . . ?
C54 C55 C57 F20 30.8(7) . . . . ?
C56 C55 C57 F20 -150.5(6) . . . . ?
C54 C55 C57 F21' -137.3(9) . . . . ?
C56 C55 C57 F21' 41.4(10) . . . . ?
C54 C53 C58 F23' -17.4(13) . . . . ?
C52 C53 C58 F23' 163.2(11) . . . . ?
C54 C53 C58 F24 67.5(10) . . . . ?
C52 C53 C58 F24 -111.9(9) . . . . ?
C54 C53 C58 F22 -170.0(9) . . . . ?
C52 C53 C58 F22 10.6(11) . . . . ?
C54 C53 C58 F23 -49.9(9) . . . . ?
C52 C53 C58 F23 130.7(7) . . . . ?
C54 C53 C58 F22' -140.9(9) . . . . ?
C52 C53 C58 F22' 39.7(11) . . . . ?
C54 C53 C58 F24' 104.2(10) . . . . ?
C52 C53 C58 F24' -75.2(10) . . . . ?
C56 C51 B1 C27 -22.4(5) . . . . ?
C52 C51 B1 C27 166.1(3) . . . . ?
C56 C51 B1 C43 -142.3(4) . . . . ?
C52 C51 B1 C43 46.2(5) . . . . ?
C56 C51 B1 C35 99.5(4) . . . . ?
C52 C51 B1 C35 -72.0(4) . . . . ?
C32 C27 B1 C51 139.4(4) . . . . ?
C28 C27 B1 C51 -44.2(5) . . . . ?
C32 C27 B1 C43 -96.8(4) . . . . ?
C28 C27 B1 C43 79.6(4) . . . . ?
C32 C27 B1 C35 23.6(5) . . . . ?
C28 C27 B1 C35 -160.1(3) . . . . ?
C48 C43 B1 C51 18.7(5) . . . . ?
C44 C43 B1 C51 -162.8(3) . . . . ?
C48 C43 B1 C27 -105.2(4) . . . . ?
C44 C43 B1 C27 73.3(3) . . . . ?
C48 C43 B1 C35 132.5(4) . . . . ?
C44 C43 B1 C35 -49.0(4) . . . . ?
C40 C35 B1 C51 91.6(4) . . . . ?
C36 C35 B1 C51 -78.7(4) . . . . ?
C40 C35 B1 C27 -146.6(4) . . . . ?
C36 C35 B1 C27 43.2(5) . . . . ?
C40 C35 B1 C43 -28.7(5) . . . . ?
C36 C35 B1 C43 161.1(3) . . . . ?
N4 C61 C62 N5 -41(2) . . . . ?
N5 C64 C65 N6 33(2) . . . . ?
O3 C72 C73 C74 30.4(10) . . . . ?
C79 C72 C73 C74 -95.5(9) . . . . ?
O3 C72 C73 C78 -148.8(8) . . . . ?
C79 C72 C73 C78 85.4(10) . . . . ?
C78 C73 C74 C75 -0.2(5) . . . . ?
C72 C73 C74 C75 -179.3(8) . . . . ?
C73 C74 C75 C76 -0.5(5) . . . . ?
C74 C75 C76 C77 1.1(10) . . . . ?
C75 C76 C77 C78 -1.0(13) . . . . ?
C76 C77 C78 C73 0.3(13) . . . . ?
C74 C73 C78 C77 0.3(10) . . . . ?
C72 C73 C78 C77 179.4(9) . . . . ?
O3 C72 C79 C84 -53.3(10) . . . . ?
C73 C72 C79 C84 73.7(10) . . . . ?
O3 C72 C79 C80 122.0(8) . . . . ?
C73 C72 C79 C80 -110.9(8) . . . . ?
C84 C79 C80 C81 0.3(5) . . . . ?
C72 C79 C80 C81 -175.1(8) . . . . ?
C79 C80 C81 C82 0.5(5) . . . . ?
C80 C81 C82 C83 -1.3(11) . . . . ?
C81 C82 C83 C84 1.3(15) . . . . ?
C80 C79 C84 C83 -0.3(10) . . . . ?
C72 C79 C84 C83 175.2(9) . . . . ?
C82 C83 C84 C79 -0.5(14) . . . . ?
C62 C61 N4 C59 -122.0(17) . . . . ?
C62 C61 N4 C60 120.4(16) . . . . ?
C62 C61 N4 Mg2 -6(2) . . . . ?
C61 C62 N5 C63 -56.2(13) . . . . ?
C61 C62 N5 C64 179.8(12) . . . . ?
C61 C62 N5 Mg2 62.7(15) . . . . ?
C65 C64 N5 C63 79.3(11) . . . . ?
C65 C64 N5 C62 -156.9(12) . . . . ?
C65 C64 N5 Mg2 -47.7(16) . . . . ?
C64 C65 N6 C66 -122.1(18) . . . . ?
C64 C65 N6 C67 114.9(18) . . . . ?
C64 C65 N6 Mg2 0(2) . . . . ?
C79 C72 O3 Mg2 -91.8(18) . . . . ?
C73 C72 O3 Mg2 141.6(15) . . . . ?
C71 C70 O4 C68 -62.2(17) . . . . ?
C71 C70 O4 Mg2 120.2(15) . . . . ?
C69 C68 O4 C70 -52.9(12) . . . . ?
C69 C68 O4 Mg2 124.2(10) . . . . ?
C72 O3 Mg2 O4 -16(2) . . . . ?
C72 O3 Mg2 N6 84.1(19) . . . . ?
C72 O3 Mg2 N4 -111.3(17) . . . . ?
C72 O3 Mg2 N5 169.6(17) . . . . ?
C90 C85 C86 C87 -1.8(6) . . . . ?
B2 C85 C86 C87 -176.5(4) . . . . ?
C85 C86 C87 C88 0.1(7) . . . . ?
C85 C86 C87 C91 179.4(4) . . . . ?
C86 C87 C88 C89 1.1(7) . . . . ?
C91 C87 C88 C89 -178.2(5) . . . . ?
C87 C88 C89 C90 -0.5(8) . . . . ?
C87 C88 C89 C92 178.7(5) . . . . ?
C86 C85 C90 C89 2.5(6) . . . . ?
B2 C85 C90 C89 176.9(4) . . . . ?
C88 C89 C90 C85 -1.4(8) . . . . ?
C92 C89 C90 C85 179.4(5) . . . . ?
C88 C87 C91 F26' 79.6(14) . . . . ?
C86 C87 C91 F26' -99.8(14) . . . . ?
C88 C87 C91 F27 -115.6(9) . . . . ?
C86 C87 C91 F27 65.1(10) . . . . ?
C88 C87 C91 F25' -157.8(12) . . . . ?
C86 C87 C91 F25' 22.8(13) . . . . ?
C88 C87 C91 F25 5.4(10) . . . . ?
C86 C87 C91 F25 -173.9(8) . . . . ?
C88 C87 C91 F26 125.2(8) . . . . ?
C86 C87 C91 F26 -54.1(9) . . . . ?
C88 C87 C91 F27' -38.7(12) . . . . ?
C86 C87 C91 F27' 141.9(10) . . . . ?
C88 C89 C92 F30' -116.7(16) . . . . ?
C90 C89 C92 F30' 62.6(17) . . . . ?
C88 C89 C92 F28' 5.4(15) . . . . ?
C90 C89 C92 F28' -175.4(14) . . . . ?
C88 C89 C92 F29' 123.1(14) . . . . ?
C90 C89 C92 F29' -57.7(14) . . . . ?
C88 C89 C92 F28 55.0(12) . . . . ?
C90 C89 C92 F28 -125.8(10) . . . . ?
C88 C89 C92 F30 -64.2(10) . . . . ?
C90 C89 C92 F30 115.0(9) . . . . ?
C88 C89 C92 F29 179.0(9) . . . . ?
C90 C89 C92 F29 -1.8(12) . . . . ?
C98 C93 C94 C95 2.6(6) . . . . ?
B2 C93 C94 C95 179.5(4) . . . . ?
C93 C94 C95 C96 -1.5(7) . . . . ?
C93 C94 C95 C99 177.9(5) . . . . ?
C94 C95 C96 C97 -0.4(7) . . . . ?
C99 C95 C96 C97 -179.8(5) . . . . ?
C95 C96 C97 C98 0.9(7) . . . . ?
C95 C96 C97 C100 179.3(5) . . . . ?
C96 C97 C98 C93 0.4(7) . . . . ?
C100 C97 C98 C93 -178.0(5) . . . . ?
C94 C93 C98 C97 -2.1(6) . . . . ?
B2 C93 C98 C97 -179.1(4) . . . . ?
C96 C95 C99 F31' -153.4(12) . . . . ?
C94 C95 C99 F31' 27.2(13) . . . . ?
C96 C95 C99 F33' -16.7(14) . . . . ?
C94 C95 C99 F33' 164.0(12) . . . . ?
C96 C95 C99 F31 162.0(9) . . . . ?
C94 C95 C99 F31 -17.3(11) . . . . ?
C96 C95 C99 F32 28.2(11) . . . . ?
C94 C95 C99 F32 -151.1(9) . . . . ?
C96 C95 C99 F32' 96.9(10) . . . . ?
C94 C95 C99 F32' -82.4(10) . . . . ?
C96 C95 C99 F33 -83.2(7) . . . . ?
C94 C95 C99 F33 97.5(7) . . . . ?
C96 C97 C100 F34 134.9(12) . . . . ?
C98 C97 C100 F34 -46.7(13) . . . . ?
C96 C97 C100 F35' -168.7(13) . . . . ?
C98 C97 C100 F35' 9.7(15) . . . . ?
C96 C97 C100 F36 12.6(13) . . . . ?
C98 C97 C100 F36 -169.0(11) . . . . ?
C96 C97 C100 F35 -106.9(11) . . . . ?
C98 C97 C100 F35 71.5(12) . . . . ?
C96 C97 C100 F36' -42.6(14) . . . . ?
C98 C97 C100 F36' 135.8(12) . . . . ?
C96 C97 C100 F34' 72.4(12) . . . . ?
C98 C97 C100 F34' -109.2(12) . . . . ?
C86 C85 B2 C85 84.6(4) . . . 2_655 ?
C90 C85 B2 C85 -89.6(4) . . . 2_655 ?
C86 C85 B2 C93 -154.5(4) . . . 2_655 ?
C90 C85 B2 C93 31.3(6) . . . 2_655 ?
C86 C85 B2 C93 -37.2(6) . . . . ?
C90 C85 B2 C93 148.6(4) . . . . ?
C94 C93 B2 C85 32.0(6) . . . 2_655 ?
C98 C93 B2 C85 -151.3(4) . . . 2_655 ?
C94 C93 B2 C85 148.8(4) . . . . ?
C98 C93 B2 C85 -34.5(6) . . . . ?
C94 C93 B2 C93 -89.2(4) . . . 2_655 ?
C98 C93 B2 C93 87.5(4) . . . 2_655 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1A F22'^d 0.96 2.60 3.442(15) 147.2 4_554 yes
C3 H3A F27^f 0.97 2.57 3.298(10) 131.7 4_554 yes
C5 H5C F9'^d 0.96 2.54 3.238(18) 129.5 7_544 yes
C9 H9A O1 0.96 2.61 3.128(6) 113.9 . yes
C10 H10B F2'^d 0.97 2.57 3.353(13) 138.1 4_544 yes
C11 H11A F17^c 0.96 2.62 3.351(12) 132.8 4_544 yes
C1 H1A F22'^d 0.96 2.60 3.442(15) 147.2 4_554 yes
C3 H3A F27^f 0.97 2.57 3.298(10) 131.7 4_554 yes
C5 H5C F9'^d 0.96 2.54 3.238(18) 129.5 7_544 yes
C9 H9A O1 0.96 2.61 3.128(6) 113.9 . yes
C10 H10B F2'^d 0.97 2.57 3.353(13) 138.1 4_544 yes
C11 H11A F17^c 0.96 2.62 3.351(12) 132.8 4_544 yes

_refine_diff_density_max         0.288
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.046

