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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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data_kcl-101disorder_pl
_database_code_depnum_ccdc_archive 'CCDC 1856167'
_audit_update_record             
;
2018-10-31 deposited with the CCDC.
2018-12-11 downloaded from the CCDC.
;
_audit_creation_date             2018-07-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H3 F18 Mg O6, C11 H24 N O'
_chemical_formula_sum            'C26 H27 F18 Mg N O7'
_chemical_formula_weight         831.79
_chemical_melting_point          ?
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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.4523(8)
_cell_length_b                   18.8574(16)
_cell_length_c                   18.6567(16)
_cell_angle_alpha                90
_cell_angle_beta                 91.129(2)
_cell_angle_gamma                90
_cell_volume                     3324.8(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9805
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.219
_cell_measurement_theta_min      2.397
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.937
_exptl_absorpt_coefficient_mu    0.199
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6503
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1109 before and 0.0482 after correction. The Ratio of minimum to maximum transmission is 0.8727. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.331
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.055
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24991
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.405
_diffrn_reflns_theta_min         2.160
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture, CMOS detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4551
_reflns_number_total             6109
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'APEX3 (Bruker AXS, 2016)'
_computing_data_collection       'APEX3 (Bruker AXS, 2016)'
_computing_data_reduction        'APEX3 (Bruker AXS, 2016)'
_computing_molecular_graphics    'Diamond v4 (Brandenburg, 2012)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         6109
_refine_ls_number_restraints     92
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0445
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0530P)²+2.7868P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1188
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C35-C34 = C36-C35 = C37-C36 = C34-C33
 1.5 with sigma of 0.05
 C35-C37
 2.6 with sigma of 0.05
3. Rigid body (RIGU) restrains
 C37, C36, C35, C34, C33, C32, C31, C30, C28, C27, N2, O8, N2, C29
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Others
 Fixed Sof: O7(0.757) N1(0.757) C21(0.757) H21A(0.757) H21B(0.757) C20(0.757)
 H20A(0.757) H20B(0.757) C26(0.757) H26A(0.757) H26B(0.757) H26C(0.757)
 C22(0.757) H22A(0.757) H22B(0.757) C18(0.757) H18A(0.757) H18B(0.757)
 C25(0.757) H25A(0.757) H25B(0.757) H25C(0.757) C16(0.757) H16A(0.757)
 H16B(0.757) C17(0.757) H17A(0.757) H17B(0.757) C19(0.757) H19A(0.757)
 H19B(0.757) C24(0.757) H24A(0.757) H24B(0.757) C23(0.757) H23A(0.757)
 H23B(0.757) O8(0.243) N2(0.243) C29(0.243) H29A(0.243) H29B(0.243) C27(0.243)
 H27A(0.243) H27B(0.243) C34(0.243) H34A(0.243) H34B(0.243) C28(0.243)
 H28A(0.243) H28B(0.243) C31(0.243) H31A(0.243) H31B(0.243) H31C(0.243)
 C30(0.243) H30A(0.243) H30B(0.243) C33(0.243) H33A(0.243) H33B(0.243)
 C32(0.243) H32A(0.243) H32B(0.243) C35(0.243) H35A(0.243) H35B(0.243)
 C36(0.243) H36A(0.243) H36B(0.243) C37(0.243) H37A(0.243) H37B(0.243)
 H37C(0.243)
5.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C20(H20A,H20B), C22(H22A,H22B), C18(H18A,H18B), C16(H16A,
 H16B), C17(H17A,H17B), C19(H19A,H19B), C24(H24A,H24B), C23(H23A,H23B),
 C29(H29A,H29B), C27(H27A,H27B), C34(H34A,H34B), C28(H28A,H28B), C30(H30A,H30B),
  C33(H33A,H33B), C32(H32A,H32B), C35(H35A,H35B), C36(H36A,H36B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C13(H13), C8(H8)
5.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C25(H25A,H25B,H25C), C31(H31A,H31B,H31C), C37(H37A,H37B,
 H37C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.64573(8) 0.74677(4) 0.70538(4) 0.02340(19) Uani 1 1 d . . . . .
F7 F 0.78772(15) 0.58875(8) 0.52008(8) 0.0378(4) Uani 1 1 d . . . . .
F8 F 1.00362(15) 0.58804(9) 0.55718(8) 0.0428(4) Uani 1 1 d . . . . .
F1 F 0.36986(17) 0.87805(8) 0.54050(8) 0.0436(4) Uani 1 1 d . . . . .
F9 F 0.84183(18) 0.54524(8) 0.62342(8) 0.0450(4) Uani 1 1 d . . . . .
F16 F 0.76042(18) 0.49431(8) 0.81850(10) 0.0499(5) Uani 1 1 d . . . . .
F4 F 0.54062(17) 0.89912(11) 0.90069(9) 0.0579(5) Uani 1 1 d . . . . .
F17 F 0.8079(2) 0.57880(9) 0.89149(9) 0.0540(5) Uani 1 1 d . . . . .
F2 F 0.53884(19) 0.94915(10) 0.56082(9) 0.0575(5) Uani 1 1 d . . . . .
F10 F 1.18058(17) 0.80551(11) 0.63978(9) 0.0593(5) Uani 1 1 d . . . . .
F18 F 0.92208(17) 0.56825(10) 0.79485(11) 0.0579(5) Uani 1 1 d . . . . .
F11 F 1.14434(19) 0.79223(11) 0.75138(9) 0.0622(6) Uani 1 1 d . . . . .
F5 F 0.35284(19) 0.93873(10) 0.85381(8) 0.0569(5) Uani 1 1 d . . . . .
F13 F 0.27106(19) 0.58672(11) 0.65414(9) 0.0620(6) Uani 1 1 d . . . . .
F14 F 0.29021(18) 0.53103(10) 0.75367(11) 0.0628(6) Uani 1 1 d . . . . .
F6 F 0.3627(2) 0.83174(10) 0.88593(10) 0.0709(6) Uani 1 1 d . . . . .
F12 F 1.06157(19) 0.88143(10) 0.69677(13) 0.0676(6) Uani 1 1 d . . . . .
F15 F 0.20788(17) 0.63592(12) 0.75003(12) 0.0666(6) Uani 1 1 d . . . . .
F3 F 0.3390(2) 0.96708(11) 0.60760(9) 0.0747(7) Uani 1 1 d . . . . .
O1 O 0.55326(17) 0.82022(8) 0.63815(8) 0.0253(4) Uani 1 1 d . . . . .
O3 O 0.71801(16) 0.68193(9) 0.62476(9) 0.0255(4) Uani 1 1 d . . . . .
O2 O 0.57534(17) 0.80803(9) 0.78792(8) 0.0261(4) Uani 1 1 d . . . . .
O4 O 0.84079(17) 0.79575(9) 0.70169(9) 0.0280(4) Uani 1 1 d . . . . .
O5 O 0.46480(16) 0.68620(9) 0.70756(9) 0.0277(4) Uani 1 1 d . . . . .
O6 O 0.73320(16) 0.67274(9) 0.77516(9) 0.0259(4) Uani 1 1 d . . . . .
C3 C 0.4429(2) 0.89429(13) 0.72298(12) 0.0232(5) Uani 1 1 d . . . . .
H3 H 0.3824 0.9342 0.7280 0.028 Uiso 1 1 calc R . . . .
C4 C 0.4910(2) 0.85887(12) 0.78361(12) 0.0218(5) Uani 1 1 d . . . . .
C13 C 0.5557(3) 0.58416(13) 0.76752(13) 0.0265(5) Uani 1 1 d . . . . .
H13 H 0.5342 0.5366 0.7799 0.032 Uiso 1 1 calc R . . . .
C1 C 0.4812(2) 0.87268(12) 0.65488(12) 0.0225(5) Uani 1 1 d . . . . .
C14 C 0.6892(3) 0.61140(13) 0.78454(12) 0.0249(5) Uani 1 1 d . . . . .
C11 C 0.4534(2) 0.62522(13) 0.73274(13) 0.0263(5) Uani 1 1 d . . . . .
C9 C 0.9489(3) 0.77150(13) 0.67363(13) 0.0272(6) Uani 1 1 d . . . . .
C6 C 0.8456(2) 0.66899(13) 0.61406(12) 0.0248(5) Uani 1 1 d . . . . .
C8 C 0.9625(3) 0.71016(14) 0.63290(13) 0.0287(6) Uani 1 1 d . . . . .
H8 H 1.0536 0.6961 0.6176 0.034 Uiso 1 1 calc R . . . .
C5 C 0.4359(2) 0.88275(13) 0.85600(13) 0.0266(5) Uani 1 1 d . . . . .
C2 C 0.4310(3) 0.91786(13) 0.59081(13) 0.0290(6) Uani 1 1 d . . . . .
C15 C 0.7952(3) 0.56194(14) 0.82211(14) 0.0319(6) Uani 1 1 d . . . . .
C7 C 0.8709(3) 0.59750(14) 0.57823(14) 0.0311(6) Uani 1 1 d . . . . .
C10 C 1.0844(3) 0.81356(16) 0.68940(14) 0.0361(6) Uani 1 1 d . . . . .
C12 C 0.3059(3) 0.59333(16) 0.72265(14) 0.0373(7) Uani 1 1 d . . . . .
O7 O 0.5811(12) 0.4538(5) 0.5686(5) 0.0456(17) Uani 0.757 1 d . . P A 1
N1 N 0.6195(4) 0.30328(18) 0.55059(16) 0.0274(8) Uani 0.757 1 d . . P A 1
C21 C 0.4043(5) 0.2214(3) 0.5673(2) 0.0324(11) Uani 0.757 1 d . . P A 1
H21A H 0.3783 0.2452 0.6124 0.039 Uiso 0.757 1 calc R . P A 1
H21B H 0.4654 0.1803 0.5794 0.039 Uiso 0.757 1 calc R . P A 1
C20 C 0.4831(5) 0.2726(2) 0.5198(2) 0.0273(9) Uani 0.757 1 d . . P A 1
H20A H 0.4188 0.3125 0.5075 0.033 Uiso 0.757 1 calc R . P A 1
H20B H 0.5050 0.2479 0.4745 0.033 Uiso 0.757 1 calc R . P A 1
C26 C 0.7282(5) 0.2463(3) 0.5588(2) 0.0387(11) Uani 0.757 1 d . . P A 1
H26A H 0.6935 0.2097 0.5913 0.058 Uiso 0.757 1 calc GR . P A 1
H26B H 0.8160 0.2667 0.5787 0.058 Uiso 0.757 1 calc GR . P A 1
H26C H 0.7465 0.2253 0.5119 0.058 Uiso 0.757 1 calc GR . P A 1
C22 C 0.2712(4) 0.1964(2) 0.52721(18) 0.0331(8) Uani 0.757 1 d . . P A 1
H22A H 0.2989 0.1722 0.4825 0.040 Uiso 0.757 1 calc R . P A 1
H22B H 0.2132 0.2382 0.5136 0.040 Uiso 0.757 1 calc R . P A 1
C18 C 0.6021(5) 0.3390(2) 0.62222(18) 0.0384(9) Uani 0.757 1 d . . P A 1
H18A H 0.5537 0.3062 0.6551 0.046 Uiso 0.757 1 calc R . P A 1
H18B H 0.6966 0.3498 0.6433 0.046 Uiso 0.757 1 calc R . P A 1
C25 C 0.0834(4) 0.0758(2) 0.4619(2) 0.0407(9) Uani 0.757 1 d . . P A 1
H25A H 0.1318 0.1045 0.4261 0.061 Uiso 0.757 1 calc GR . P A 1
H25B H -0.0033 0.0558 0.4405 0.061 Uiso 0.757 1 calc GR . P A 1
H25C H 0.1458 0.0373 0.4781 0.061 Uiso 0.757 1 calc GR . P A 1
C16 C 0.5927(5) 0.4245(2) 0.4986(2) 0.0395(10) Uani 0.757 1 d . . P A 1
H16A H 0.6383 0.4596 0.4670 0.047 Uiso 0.757 1 calc R . P A 1
H16B H 0.4967 0.4148 0.4787 0.047 Uiso 0.757 1 calc R . P A 1
C17 C 0.6763(4) 0.35785(19) 0.49867(18) 0.0337(8) Uani 0.757 1 d . . P A 1
H17A H 0.7759 0.3688 0.5119 0.040 Uiso 0.757 1 calc R . P A 1
H17B H 0.6748 0.3376 0.4497 0.040 Uiso 0.757 1 calc R . P A 1
C19 C 0.5195(5) 0.4052(2) 0.6155(2) 0.0490(11) Uani 0.757 1 d . . P A 1
H19A H 0.4226 0.3937 0.5979 0.059 Uiso 0.757 1 calc R . P A 1
H19B H 0.5117 0.4273 0.6634 0.059 Uiso 0.757 1 calc R . P A 1
C24 C 0.0458(5) 0.1223(3) 0.5257(3) 0.0411(11) Uani 0.757 1 d . . P A 1
H24A H -0.0191 0.0959 0.5570 0.049 Uiso 0.757 1 calc R . P A 1
H24B H -0.0045 0.1651 0.5081 0.049 Uiso 0.757 1 calc R . P A 1
C23 C 0.1817(6) 0.1459(3) 0.5714(3) 0.0511(13) Uani 0.757 1 d . . P A 1
H23A H 0.1522 0.1698 0.6159 0.061 Uiso 0.757 1 calc R . P A 1
H23B H 0.2383 0.1036 0.5849 0.061 Uiso 0.757 1 calc R . P A 1
O8 O 0.607(4) 0.4604(17) 0.5761(15) 0.037(4) Uani 0.243 1 d . U P B 2
N2 N 0.5480(11) 0.3097(6) 0.5528(5) 0.0211(18) Uani 0.243 1 d . U P B 2
C29 C 0.5593(10) 0.3634(5) 0.4937(5) 0.0226(17) Uani 0.243 1 d . U P B 2
H29A H 0.4637 0.3816 0.4813 0.027 Uiso 0.243 1 calc R . P B 2
H29B H 0.5971 0.3400 0.4506 0.027 Uiso 0.243 1 calc R . P B 2
C27 C 0.6142(11) 0.4108(6) 0.6357(6) 0.028(2) Uani 0.243 1 d . U P B 2
H27A H 0.5871 0.4354 0.6803 0.034 Uiso 0.243 1 calc R . P B 2
H27B H 0.7125 0.3935 0.6421 0.034 Uiso 0.243 1 calc R . P B 2
C34 C 0.2940(15) 0.1478(8) 0.5625(8) 0.054(3) Uani 0.243 1 d D U P B 2
H34A H 0.3361 0.1246 0.5204 0.065 Uiso 0.243 1 calc R . P B 2
H34B H 0.2817 0.1108 0.5995 0.065 Uiso 0.243 1 calc R . P B 2
C28 C 0.5140(12) 0.3469(6) 0.6223(5) 0.0234(18) Uani 0.243 1 d . U P B 2
H28A H 0.5237 0.3130 0.6626 0.028 Uiso 0.243 1 calc R . P B 2
H28B H 0.4148 0.3637 0.6202 0.028 Uiso 0.243 1 calc R . P B 2
C31 C 0.6852(16) 0.2716(8) 0.5592(8) 0.026(3) Uani 0.243 1 d . U P B 2
H31A H 0.7067 0.2492 0.5133 0.039 Uiso 0.243 1 calc GR . P B 2
H31B H 0.6791 0.2351 0.5965 0.039 Uiso 0.243 1 calc GR . P B 2
H31C H 0.7603 0.3054 0.5722 0.039 Uiso 0.243 1 calc GR . P B 2
C30 C 0.6550(13) 0.4257(8) 0.5143(7) 0.029(3) Uani 0.243 1 d . U P B 2
H30A H 0.7525 0.4082 0.5232 0.035 Uiso 0.243 1 calc R . P B 2
H30B H 0.6573 0.4598 0.4740 0.035 Uiso 0.243 1 calc R . P B 2
C33 C 0.399(2) 0.2024(9) 0.5915(9) 0.045(3) Uani 0.243 1 d D U P B 2
H33A H 0.3590 0.2261 0.6339 0.054 Uiso 0.243 1 calc R . P B 2
H33B H 0.4876 0.1783 0.6068 0.054 Uiso 0.243 1 calc R . P B 2
C32 C 0.4310(14) 0.2568(9) 0.5355(8) 0.028(3) Uani 0.243 1 d . U P B 2
H32A H 0.3431 0.2837 0.5250 0.034 Uiso 0.243 1 calc R . P B 2
H32B H 0.4561 0.2314 0.4911 0.034 Uiso 0.243 1 calc R . P B 2
C35 C 0.1629(18) 0.1726(11) 0.5426(11) 0.068(4) Uani 0.243 1 d D U P B 2
H35A H 0.1637 0.1976 0.4959 0.081 Uiso 0.243 1 calc R . P B 2
H35B H 0.1220 0.2038 0.5795 0.081 Uiso 0.243 1 calc R . P B 2
C36 C 0.083(2) 0.0963(14) 0.5373(19) 0.107(9) Uani 0.243 1 d D U P B 2
H36A H 0.1088 0.0673 0.4954 0.129 Uiso 0.243 1 calc R . P B 2
H36B H 0.0861 0.0683 0.5821 0.129 Uiso 0.243 1 calc R . P B 2
C37 C -0.043(2) 0.1366(14) 0.5271(17) 0.130(9) Uani 0.243 1 d D U P B 2
H37A H -0.0456 0.1745 0.5630 0.195 Uiso 0.243 1 calc GR . P B 2
H37B H -0.1254 0.1057 0.5325 0.195 Uiso 0.243 1 calc GR . P B 2
H37C H -0.0444 0.1574 0.4790 0.195 Uiso 0.243 1 calc GR . P B 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
Mg1 O1 2.0524(17) . ?
Mg1 O3 2.0651(18) . ?
Mg1 O2 2.0468(18) . ?
Mg1 O4 2.0645(18) . ?
Mg1 O5 2.0577(18) . ?
Mg1 O6 2.0701(18) . ?
F7 C7 1.337(3) . ?
F8 C7 1.334(3) . ?
F1 C2 1.326(3) . ?
F9 C7 1.329(3) . ?
F16 C15 1.318(3) . ?
F4 C5 1.318(3) . ?
F17 C15 1.336(3) . ?
F2 C2 1.313(3) . ?
F10 C10 1.319(3) . ?
F18 C15 1.317(3) . ?
F11 C10 1.339(3) . ?
F5 C5 1.316(3) . ?
F13 C12 1.319(3) . ?
F14 C12 1.319(3) . ?
F6 C5 1.316(3) . ?
F12 C10 1.306(3) . ?
F15 C12 1.335(3) . ?
F3 C2 1.314(3) . ?
O1 C1 1.245(3) . ?
O3 C6 1.250(3) . ?
O2 C4 1.248(3) . ?
O4 C9 1.244(3) . ?
O5 C11 1.248(3) . ?
O6 C14 1.243(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(3) . ?
C3 C1 1.389(3) . ?
C4 C5 1.525(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.393(3) . ?
C13 C11 1.390(3) . ?
C1 C2 1.535(3) . ?
C14 C15 1.529(3) . ?
C11 C12 1.527(3) . ?
C9 C8 1.391(4) . ?
C9 C10 1.530(3) . ?
C6 C8 1.390(3) . ?
C6 C7 1.526(4) . ?
C8 H8 0.9500 . ?
O7 C16 1.424(10) . ?
O7 C19 1.402(10) . ?
N1 C20 1.516(5) . ?
N1 C26 1.492(5) . ?
N1 C18 1.508(5) . ?
N1 C17 1.518(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C20 1.515(6) . ?
C21 C22 1.526(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.526(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.477(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C24 1.526(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.485(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C23 1.591(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
O8 C27 1.45(3) . ?
O8 C30 1.41(3) . ?
N2 C29 1.503(14) . ?
N2 C28 1.514(14) . ?
N2 C31 1.485(16) . ?
N2 C32 1.519(15) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.526(16) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.549(14) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C33 1.52(2) . ?
C34 C35 1.37(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C32 1.50(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.63(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.42(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mg1 O3 95.60(7) . . ?
O1 Mg1 O4 92.73(7) . . ?
O1 Mg1 O5 92.44(7) . . ?
O1 Mg1 O6 178.15(8) . . ?
O3 Mg1 O6 85.70(7) . . ?
O2 Mg1 O1 86.45(7) . . ?
O2 Mg1 O3 177.87(8) . . ?
O2 Mg1 O4 94.38(7) . . ?
O2 Mg1 O5 90.91(7) . . ?
O2 Mg1 O6 92.24(7) . . ?
O4 Mg1 O3 86.11(7) . . ?
O4 Mg1 O6 88.67(7) . . ?
O5 Mg1 O3 88.43(7) . . ?
O5 Mg1 O4 172.82(8) . . ?
O5 Mg1 O6 86.27(7) . . ?
C1 O1 Mg1 127.73(15) . . ?
C6 O3 Mg1 124.46(15) . . ?
C4 O2 Mg1 126.98(15) . . ?
C9 O4 Mg1 126.22(16) . . ?
C11 O5 Mg1 126.65(15) . . ?
C14 O6 Mg1 125.83(15) . . ?
C4 C3 H3 119.4 . . ?
C4 C3 C1 121.3(2) . . ?
C1 C3 H3 119.4 . . ?
O2 C4 C3 128.5(2) . . ?
O2 C4 C5 113.5(2) . . ?
C3 C4 C5 118.0(2) . . ?
C14 C13 H13 119.3 . . ?
C11 C13 H13 119.3 . . ?
C11 C13 C14 121.3(2) . . ?
O1 C1 C3 128.1(2) . . ?
O1 C1 C2 114.1(2) . . ?
C3 C1 C2 117.9(2) . . ?
O6 C14 C13 128.0(2) . . ?
O6 C14 C15 114.4(2) . . ?
C13 C14 C15 117.5(2) . . ?
O5 C11 C13 128.7(2) . . ?
O5 C11 C12 113.7(2) . . ?
C13 C11 C12 117.6(2) . . ?
O4 C9 C8 128.4(2) . . ?
O4 C9 C10 114.8(2) . . ?
C8 C9 C10 116.7(2) . . ?
O3 C6 C8 128.0(2) . . ?
O3 C6 C7 113.7(2) . . ?
C8 C6 C7 118.3(2) . . ?
C9 C8 H8 119.3 . . ?
C6 C8 C9 121.4(2) . . ?
C6 C8 H8 119.3 . . ?
F4 C5 C4 111.32(19) . . ?
F5 C5 F4 105.8(2) . . ?
F5 C5 C4 115.1(2) . . ?
F6 C5 F4 107.3(2) . . ?
F6 C5 F5 106.4(2) . . ?
F6 C5 C4 110.6(2) . . ?
F1 C2 C1 111.1(2) . . ?
F2 C2 F1 106.5(2) . . ?
F2 C2 F3 107.9(2) . . ?
F2 C2 C1 110.5(2) . . ?
F3 C2 F1 106.7(2) . . ?
F3 C2 C1 113.7(2) . . ?
F16 C15 F17 107.3(2) . . ?
F16 C15 C14 113.9(2) . . ?
F17 C15 C14 110.1(2) . . ?
F18 C15 F16 107.2(2) . . ?
F18 C15 F17 106.7(2) . . ?
F18 C15 C14 111.2(2) . . ?
F7 C7 C6 111.7(2) . . ?
F8 C7 F7 106.6(2) . . ?
F8 C7 C6 113.8(2) . . ?
F9 C7 F7 107.3(2) . . ?
F9 C7 F8 107.1(2) . . ?
F9 C7 C6 109.9(2) . . ?
F10 C10 F11 106.6(2) . . ?
F10 C10 C9 113.0(2) . . ?
F11 C10 C9 110.4(2) . . ?
F12 C10 F10 107.7(2) . . ?
F12 C10 F11 105.7(2) . . ?
F12 C10 C9 112.9(2) . . ?
F13 C12 F15 105.4(2) . . ?
F13 C12 C11 111.5(2) . . ?
F14 C12 F13 108.2(2) . . ?
F14 C12 F15 106.4(2) . . ?
F14 C12 C11 114.0(2) . . ?
F15 C12 C11 110.8(2) . . ?
C19 O7 C16 111.1(5) . . ?
C20 N1 C17 109.0(3) . . ?
C26 N1 C20 110.1(3) . . ?
C26 N1 C18 108.5(3) . . ?
C26 N1 C17 107.6(3) . . ?
C18 N1 C20 113.5(3) . . ?
C18 N1 C17 108.0(3) . . ?
H21A C21 H21B 108.3 . . ?
C20 C21 H21A 109.9 . . ?
C20 C21 H21B 109.9 . . ?
C20 C21 C22 108.7(4) . . ?
C22 C21 H21A 109.9 . . ?
C22 C21 H21B 109.9 . . ?
N1 C20 H20A 108.2 . . ?
N1 C20 H20B 108.2 . . ?
C21 C20 N1 116.5(3) . . ?
C21 C20 H20A 108.2 . . ?
C21 C20 H20B 108.2 . . ?
H20A C20 H20B 107.3 . . ?
N1 C26 H26A 109.5 . . ?
N1 C26 H26B 109.5 . . ?
N1 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C21 C22 H22A 109.0 . . ?
C21 C22 H22B 109.0 . . ?
C21 C22 C23 112.9(4) . . ?
H22A C22 H22B 107.8 . . ?
C23 C22 H22A 109.0 . . ?
C23 C22 H22B 109.0 . . ?
N1 C18 H18A 109.3 . . ?
N1 C18 H18B 109.3 . . ?
H18A C18 H18B 107.9 . . ?
C19 C18 N1 111.7(3) . . ?
C19 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
O7 C16 H16A 109.2 . . ?
O7 C16 H16B 109.2 . . ?
O7 C16 C17 112.2(6) . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
N1 C17 H17A 109.1 . . ?
N1 C17 H17B 109.1 . . ?
C16 C17 N1 112.3(3) . . ?
C16 C17 H17A 109.1 . . ?
C16 C17 H17B 109.1 . . ?
H17A C17 H17B 107.9 . . ?
O7 C19 C18 112.3(6) . . ?
O7 C19 H19A 109.1 . . ?
O7 C19 H19B 109.1 . . ?
C18 C19 H19A 109.1 . . ?
C18 C19 H19B 109.1 . . ?
H19A C19 H19B 107.9 . . ?
C25 C24 H24A 109.1 . . ?
C25 C24 H24B 109.1 . . ?
C25 C24 C23 112.4(4) . . ?
H24A C24 H24B 107.9 . . ?
C23 C24 H24A 109.1 . . ?
C23 C24 H24B 109.1 . . ?
C22 C23 C24 109.6(4) . . ?
C22 C23 H23A 109.7 . . ?
C22 C23 H23B 109.7 . . ?
C24 C23 H23A 109.7 . . ?
C24 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
C30 O8 C27 108(2) . . ?
C29 N2 C28 109.5(9) . . ?
C29 N2 C32 110.5(10) . . ?
C28 N2 C32 108.7(9) . . ?
C31 N2 C29 108.1(9) . . ?
C31 N2 C28 110.8(10) . . ?
C31 N2 C32 109.3(10) . . ?
N2 C29 H29A 109.1 . . ?
N2 C29 H29B 109.1 . . ?
N2 C29 C30 112.6(8) . . ?
H29A C29 H29B 107.8 . . ?
C30 C29 H29A 109.1 . . ?
C30 C29 H29B 109.1 . . ?
O8 C27 H27A 109.5 . . ?
O8 C27 H27B 109.5 . . ?
O8 C27 C28 110.9(13) . . ?
H27A C27 H27B 108.0 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H34A C34 H34B 107.3 . . ?
C33 C34 H34A 108.2 . . ?
C33 C34 H34B 108.2 . . ?
C35 C34 H34A 108.2 . . ?
C35 C34 H34B 108.2 . . ?
C35 C34 C33 116.4(15) . . ?
N2 C28 C27 111.1(9) . . ?
N2 C28 H28A 109.4 . . ?
N2 C28 H28B 109.4 . . ?
C27 C28 H28A 109.4 . . ?
C27 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
N2 C31 H31A 109.5 . . ?
N2 C31 H31B 109.5 . . ?
N2 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O8 C30 C29 111.4(14) . . ?
O8 C30 H30A 109.3 . . ?
O8 C30 H30B 109.3 . . ?
C29 C30 H30A 109.3 . . ?
C29 C30 H30B 109.3 . . ?
H30A C30 H30B 108.0 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 108.1 . . ?
C32 C33 C34 110.7(14) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
N2 C32 H32A 108.0 . . ?
N2 C32 H32B 108.0 . . ?
C33 C32 N2 117.2(13) . . ?
C33 C32 H32A 108.0 . . ?
C33 C32 H32B 108.0 . . ?
H32A C32 H32B 107.2 . . ?
C34 C35 H35A 112.2 . . ?
C34 C35 H35B 112.2 . . ?
C34 C35 C36 97.6(17) . . ?
H35A C35 H35B 109.8 . . ?
C36 C35 H35A 112.2 . . ?
C36 C35 H35B 112.2 . . ?
C35 C36 H36A 114.4 . . ?
C35 C36 H36B 114.4 . . ?
H36A C36 H36B 111.5 . . ?
C37 C36 C35 85.6(18) . . ?
C37 C36 H36A 114.4 . . ?
C37 C36 H36B 114.4 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

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
Mg1 O1 C1 C3 -1.2(3) . . . . ?
Mg1 O1 C1 C2 178.54(15) . . . . ?
Mg1 O3 C6 C8 -24.8(3) . . . . ?
Mg1 O3 C6 C7 152.84(16) . . . . ?
Mg1 O2 C4 C3 -12.1(3) . . . . ?
Mg1 O2 C4 C5 167.39(15) . . . . ?
Mg1 O4 C9 C8 6.5(4) . . . . ?
Mg1 O4 C9 C10 -170.49(16) . . . . ?
Mg1 O5 C11 C13 2.7(4) . . . . ?
Mg1 O5 C11 C12 -177.13(16) . . . . ?
Mg1 O6 C14 C13 -19.1(3) . . . . ?
Mg1 O6 C14 C15 163.44(15) . . . . ?
O1 C1 C2 F1 50.5(3) . . . . ?
O1 C1 C2 F2 -67.6(3) . . . . ?
O1 C1 C2 F3 170.9(2) . . . . ?
O3 C6 C8 C9 5.7(4) . . . . ?
O3 C6 C7 F7 49.8(3) . . . . ?
O3 C6 C7 F8 170.6(2) . . . . ?
O3 C6 C7 F9 -69.2(3) . . . . ?
O2 C4 C5 F4 56.1(3) . . . . ?
O2 C4 C5 F5 176.4(2) . . . . ?
O2 C4 C5 F6 -63.1(3) . . . . ?
O4 C9 C8 C6 4.6(4) . . . . ?
O4 C9 C10 F10 -154.9(2) . . . . ?
O4 C9 C10 F11 85.8(3) . . . . ?
O4 C9 C10 F12 -32.3(3) . . . . ?
O5 C11 C12 F13 61.8(3) . . . . ?
O5 C11 C12 F14 -175.3(2) . . . . ?
O5 C11 C12 F15 -55.3(3) . . . . ?
O6 C14 C15 F16 -166.5(2) . . . . ?
O6 C14 C15 F17 72.9(3) . . . . ?
O6 C14 C15 F18 -45.2(3) . . . . ?
C3 C4 C5 F4 -124.4(2) . . . . ?
C3 C4 C5 F5 -4.1(3) . . . . ?
C3 C4 C5 F6 116.4(2) . . . . ?
C3 C1 C2 F1 -129.8(2) . . . . ?
C3 C1 C2 F2 112.2(2) . . . . ?
C3 C1 C2 F3 -9.3(3) . . . . ?
C4 C3 C1 O1 3.6(4) . . . . ?
C4 C3 C1 C2 -176.1(2) . . . . ?
C13 C14 C15 F16 15.8(3) . . . . ?
C13 C14 C15 F17 -104.8(3) . . . . ?
C13 C14 C15 F18 137.1(2) . . . . ?
C13 C11 C12 F13 -118.1(3) . . . . ?
C13 C11 C12 F14 4.8(4) . . . . ?
C13 C11 C12 F15 124.9(3) . . . . ?
C1 C3 C4 O2 3.6(4) . . . . ?
C1 C3 C4 C5 -175.8(2) . . . . ?
C14 C13 C11 O5 5.9(4) . . . . ?
C14 C13 C11 C12 -174.3(2) . . . . ?
C11 C13 C14 O6 3.3(4) . . . . ?
C11 C13 C14 C15 -179.4(2) . . . . ?
C8 C9 C10 F10 27.7(3) . . . . ?
C8 C9 C10 F11 -91.6(3) . . . . ?
C8 C9 C10 F12 150.3(2) . . . . ?
C8 C6 C7 F7 -132.3(2) . . . . ?
C8 C6 C7 F8 -11.5(3) . . . . ?
C8 C6 C7 F9 108.7(2) . . . . ?
C7 C6 C8 C9 -171.8(2) . . . . ?
C10 C9 C8 C6 -178.4(2) . . . . ?
O7 C16 C17 N1 54.3(6) . . . . ?
N1 C18 C19 O7 -58.0(6) . . . . ?
C21 C22 C23 C24 -179.9(4) . . . . ?
C20 N1 C18 C19 -69.3(4) . . . . ?
C20 N1 C17 C16 73.4(4) . . . . ?
C20 C21 C22 C23 -178.4(4) . . . . ?
C26 N1 C20 C21 67.1(4) . . . . ?
C26 N1 C18 C19 168.0(4) . . . . ?
C26 N1 C17 C16 -167.2(3) . . . . ?
C22 C21 C20 N1 -179.8(3) . . . . ?
C18 N1 C20 C21 -54.7(5) . . . . ?
C18 N1 C17 C16 -50.3(4) . . . . ?
C25 C24 C23 C22 67.7(5) . . . . ?
C16 O7 C19 C18 59.6(9) . . . . ?
C17 N1 C20 C21 -175.1(3) . . . . ?
C17 N1 C18 C19 51.7(5) . . . . ?
C19 O7 C16 C17 -57.7(9) . . . . ?
O8 C27 C28 N2 56.7(19) . . . . ?
N2 C29 C30 O8 -58(2) . . . . ?
C29 N2 C28 C27 -48.9(11) . . . . ?
C29 N2 C32 C33 -175.9(13) . . . . ?
C27 O8 C30 C29 63(2) . . . . ?
C34 C33 C32 N2 -172.5(12) . . . . ?
C34 C35 C36 C37 173(2) . . . . ?
C28 N2 C29 C30 49.4(11) . . . . ?
C28 N2 C32 C33 -55.6(16) . . . . ?
C31 N2 C29 C30 -71.4(12) . . . . ?
C31 N2 C28 C27 70.2(13) . . . . ?
C31 N2 C32 C33 65.4(16) . . . . ?
C30 O8 C27 C28 -63(2) . . . . ?
C33 C34 C35 C36 -165.7(17) . . . . ?
C32 N2 C29 C30 169.1(10) . . . . ?
C32 N2 C28 C27 -169.7(11) . . . . ?
C35 C34 C33 C32 -63(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_kcl-108
_database_code_depnum_ccdc_archive 'CCDC 1856169'
_audit_update_record             
;
2018-10-31 deposited with the CCDC.
2018-12-11 downloaded from the CCDC.
;
_audit_creation_date             2018-07-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H3 F18 Mg O6, C9 H14 N'
_chemical_formula_sum            'C24 H17 F18 Mg N O6'
_chemical_formula_weight         781.70
_chemical_melting_point          ?
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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5379(7)
_cell_length_b                   10.9322(8)
_cell_length_c                   15.1147(10)
_cell_angle_alpha                81.6170(10)
_cell_angle_beta                 86.0020(10)
_cell_angle_gamma                72.5640(10)
_cell_volume                     1486.97(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9935
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.173
_cell_measurement_theta_min      2.243
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.852
_exptl_absorpt_coefficient_mu    0.214
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1307 before and 0.0464 after correction. The Ratio of minimum to maximum transmission is 0.9337. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.774
_exptl_crystal_size_mid          0.583
_exptl_crystal_size_min          0.114
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            44959
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.190
_diffrn_reflns_theta_min         2.239
_diffrn_ambient_temperature      99.96
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture, CMOS detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9339
_reflns_number_total             11358
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'APEX3 (Bruker AXS, 2016)'
_computing_data_collection       'APEX3 (Bruker AXS, 2016)'
_computing_data_reduction        'APEX3 (Bruker AXS, 2016)'
_computing_molecular_graphics    'Diamond v4 (Brandenburg, 2012)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_refine_diff_density_max         0.904
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         11358
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0387
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0534P)²+0.5195P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1081
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F18) \\sim Ueq, Uanis(F19) \\sim Ueq, Uanis(F20) \\sim Ueq, Uanis(F16)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3. Others
 Fixed Sof: F17(0.75) F21(0.75) F19(0.75) F18(0.25) F16(0.25) F20(0.25)
4.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B)
4.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C22(H22), C17(H17), C4(H4), C1(H1), C2(H2), C5(H5), C3(H3)
4.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Mg01 Mg 0.27787(4) 0.61281(3) 0.30054(2) 0.01174(7) Uani 1 1 d . . . . .
F1 F 0.30382(8) 0.92514(7) 0.50501(5) 0.02540(15) Uani 1 1 d . . . . .
F3 F 0.48891(8) 0.89116(7) 0.41291(5) 0.02176(14) Uani 1 1 d . . . . .
F6 F 0.73023(8) 0.28157(7) 0.14179(5) 0.02366(14) Uani 1 1 d . . . . .
F2 F 0.51154(8) 0.79260(7) 0.54778(5) 0.02480(15) Uani 1 1 d . . . . .
F11 F -0.11760(9) 0.51308(8) 0.10600(6) 0.03134(18) Uani 1 1 d . . . . .
F8 F 0.34914(10) 0.82570(8) 0.01724(5) 0.03192(18) Uani 1 1 d . . . . .
O1 O 0.24385(8) 0.52286(7) 0.42570(5) 0.01472(13) Uani 1 1 d . . . . .
F12 F -0.00199(11) 0.35763(8) 0.20253(6) 0.03337(19) Uani 1 1 d . . . . .
F13 F -0.29466(8) 0.88216(8) 0.24691(6) 0.03105(18) Uani 1 1 d . . . . .
F14 F -0.13623(9) 0.98908(7) 0.22514(6) 0.03227(18) Uani 1 1 d . . . . .
F9 F 0.55101(10) 0.68724(8) -0.01714(5) 0.03277(19) Uani 1 1 d . . . . .
O6 O 0.07670(8) 0.75677(7) 0.29949(5) 0.01535(14) Uani 1 1 d . . . . .
F4 F 0.72497(9) 0.26315(8) 0.28473(5) 0.03326(19) Uani 1 1 d . . . . .
O5 O 0.16814(8) 0.51782(7) 0.23601(5) 0.01572(14) Uani 1 1 d . . . . .
F10 F 0.11426(10) 0.42563(9) 0.08885(6) 0.0358(2) Uani 1 1 d . . . . .
F7 F 0.56285(9) 0.21375(7) 0.21623(7) 0.03225(19) Uani 1 1 d . . . . .
F15 F -0.18332(9) 0.90855(8) 0.35796(6) 0.03147(18) Uani 1 1 d . . . . .
O4 O 0.35019(8) 0.70160(7) 0.18480(5) 0.01569(14) Uani 1 1 d . . . . .
O2 O 0.35721(8) 0.73050(7) 0.36703(5) 0.01458(13) Uani 1 1 d . . . . .
F5 F 0.55014(11) 0.81927(8) 0.07614(6) 0.03390(19) Uani 1 1 d . . . . .
O3 O 0.46026(8) 0.45504(7) 0.28301(5) 0.01500(13) Uani 1 1 d . . . . .
F17 F 0.28309(18) 0.33836(15) 0.57596(13) 0.0399(5) Uani 0.75 1 d . . P A 1
F21 F 0.08119(17) 0.48694(19) 0.58246(12) 0.0381(4) Uani 0.75 1 d . . P A 1
N1 N 0.76491(9) 0.91744(8) 0.70484(6) 0.01460(15) Uani 1 1 d . . . . .
F19 F 0.2605(3) 0.4850(2) 0.65890(10) 0.0514(6) Uani 0.75 1 d . U P A 1
C13 C 0.27465(11) 0.54429(9) 0.49990(6) 0.01296(16) Uani 1 1 d . . . . .
C11 C 0.37242(10) 0.72432(9) 0.44899(6) 0.01197(16) Uani 1 1 d . . . . .
C21 C 0.04334(11) 0.55820(9) 0.20364(6) 0.01304(16) Uani 1 1 d . . . . .
C23 C -0.03936(10) 0.76306(9) 0.26220(7) 0.01296(16) Uani 1 1 d . . . . .
C12 C 0.34090(12) 0.63535(10) 0.51809(7) 0.01582(17) Uani 1 1 d . . . . .
H12 H 0.3648 0.6370 0.5778 0.019 Uiso 1 1 calc R . . . .
C16 C 0.44767(11) 0.65113(10) 0.13032(6) 0.01460(17) Uani 1 1 d . . . . .
C22 C -0.06511(11) 0.67498(10) 0.21248(7) 0.01432(17) Uani 1 1 d . . . . .
H22 H -0.1566 0.6941 0.1844 0.017 Uiso 1 1 calc R . . . .
C14 C 0.22551(12) 0.46219(10) 0.58067(7) 0.01583(17) Uani 1 1 d . . . . .
C17 C 0.53794(12) 0.52352(10) 0.13573(7) 0.01705(18) Uani 1 1 d . . . . .
H17 H 0.6011 0.4959 0.0865 0.020 Uiso 1 1 calc R . . . .
C4 C 0.83327(12) 0.75293(11) 0.61036(8) 0.0198(2) Uani 1 1 d . . . . .
H4 H 0.8171 0.6802 0.5900 0.024 Uiso 1 1 calc R . . . .
C1 C 0.87597(12) 0.96406(10) 0.67097(7) 0.01693(18) Uani 1 1 d . . . . .
H1 H 0.8894 1.0374 0.6920 0.020 Uiso 1 1 calc R . . . .
C10 C 0.42224(11) 0.83343(10) 0.47869(7) 0.01492(17) Uani 1 1 d . . . . .
C2 C 0.97004(12) 0.90563(11) 0.60587(8) 0.0199(2) Uani 1 1 d . . . . .
H2 H 1.0498 0.9371 0.5829 0.024 Uiso 1 1 calc R . . . .
C6 C 0.66715(12) 0.97925(10) 0.77714(8) 0.01904(19) Uani 1 1 d . . . . .
H6A H 0.5659 0.9764 0.7698 0.023 Uiso 1 1 calc R . . . .
H6B H 0.6649 1.0711 0.7723 0.023 Uiso 1 1 calc R . . . .
C18 C 0.53641(10) 0.43622(10) 0.21268(7) 0.01364(16) Uani 1 1 d . . . . .
C20 C 0.00780(12) 0.46380(10) 0.14916(7) 0.01858(19) Uani 1 1 d . . . . .
C5 C 0.74398(12) 0.81311(10) 0.67639(8) 0.01756(18) Uani 1 1 d . . . . .
H5 H 0.6664 0.7807 0.7023 0.021 Uiso 1 1 calc R . . . .
C3 C 0.94737(12) 0.80022(11) 0.57406(8) 0.0206(2) Uani 1 1 d . . . . .
H3 H 1.0095 0.7609 0.5278 0.025 Uiso 1 1 calc R . . . .
C24 C -0.16594(11) 0.88641(10) 0.27276(8) 0.01843(19) Uani 1 1 d . . . . .
C7 C 0.72031(13) 0.91074(11) 0.86930(7) 0.0201(2) Uani 1 1 d . . . . .
H7A H 0.7271 0.8181 0.8723 0.024 Uiso 1 1 calc R . . . .
H7B H 0.6461 0.9474 0.9150 0.024 Uiso 1 1 calc R . . . .
C8 C 0.86881(14) 0.92152(11) 0.89259(8) 0.0220(2) Uani 1 1 d . . . . .
H8A H 0.8657 1.0138 0.8844 0.026 Uiso 1 1 calc R . . . .
H8B H 0.9456 0.8767 0.8511 0.026 Uiso 1 1 calc R . . . .
C19 C 0.64117(11) 0.29781(10) 0.21339(7) 0.01626(18) Uani 1 1 d . . . . .
C15 C 0.47436(14) 0.74576(11) 0.05003(7) 0.0213(2) Uani 1 1 d . . . . .
C9 C 0.90920(19) 0.86272(14) 0.98866(9) 0.0338(3) Uani 1 1 d . . . . .
H9A H 0.9118 0.7715 0.9971 0.051 Uiso 1 1 calc GR . . . .
H9B H 0.8357 0.9094 1.0300 0.051 Uiso 1 1 calc GR . . . .
H9C H 1.0061 0.8695 1.0006 0.051 Uiso 1 1 calc GR . . . .
F18 F 0.3141(6) 0.4288(7) 0.6445(4) 0.0615(17) Uani 0.25 1 d . U P A -1
F16 F 0.2164(9) 0.3494(6) 0.5628(4) 0.0606(17) Uani 0.25 1 d . U P A -1
F20 F 0.1033(7) 0.5192(6) 0.6126(5) 0.067(2) Uani 0.25 1 d . U P A -1


_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
Mg01 O1 2.0529(8) . ?
Mg01 O6 2.0848(8) . ?
Mg01 O5 2.0528(8) . ?
Mg01 O4 2.0533(8) . ?
Mg01 O2 2.0747(8) . ?
Mg01 O3 2.0838(8) . ?
F1 C10 1.3469(12) . ?
F3 C10 1.3268(12) . ?
F6 C19 1.3273(12) . ?
F2 C10 1.3325(12) . ?
F11 C20 1.3291(13) . ?
F8 C15 1.3291(15) . ?
O1 C13 1.2502(12) . ?
F12 C20 1.3372(14) . ?
F13 C24 1.3298(13) . ?
F14 C24 1.3360(13) . ?
F9 C15 1.3342(13) . ?
O6 C23 1.2562(12) . ?
F4 C19 1.3284(13) . ?
O5 C21 1.2467(12) . ?
F10 C20 1.3282(14) . ?
F7 C19 1.3415(13) . ?
F15 C24 1.3347(14) . ?
O4 C16 1.2512(12) . ?
O2 C11 1.2469(12) . ?
F5 C15 1.3432(14) . ?
O3 C18 1.2516(12) . ?
F17 C14 1.3102(19) . ?
F17 F18 1.628(8) . ?
F17 F16 0.651(8) . ?
F21 C14 1.3201(18) . ?
F21 F16 1.710(7) . ?
F21 F20 0.694(8) . ?
N1 C1 1.3475(13) . ?
N1 C6 1.4886(14) . ?
N1 C5 1.3480(13) . ?
F19 C14 1.3277(18) . ?
F19 F18 0.722(7) . ?
F19 F20 1.616(8) . ?
C13 C12 1.3953(14) . ?
C13 C14 1.5390(14) . ?
C11 C12 1.4009(14) . ?
C11 C10 1.5413(13) . ?
C21 C22 1.3988(14) . ?
C21 C20 1.5344(14) . ?
C23 C22 1.3895(14) . ?
C23 C24 1.5368(14) . ?
C16 C17 1.3967(15) . ?
C16 C15 1.5351(15) . ?
C14 F18 1.266(5) . ?
C14 F16 1.329(6) . ?
C14 F20 1.247(6) . ?
C17 C18 1.3950(15) . ?
C4 C5 1.3752(16) . ?
C4 C3 1.3870(16) . ?
C1 C2 1.3776(16) . ?
C2 C3 1.3897(16) . ?
C6 C7 1.5247(16) . ?
C18 C19 1.5424(14) . ?
C7 C8 1.5250(17) . ?
C8 C9 1.5256(18) . ?

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 Mg01 O6 94.81(3) . . ?
O1 Mg01 O4 168.90(4) . . ?
O1 Mg01 O2 85.55(3) . . ?
O1 Mg01 O3 88.88(3) . . ?
O5 Mg01 O1 94.59(3) . . ?
O5 Mg01 O6 84.60(3) . . ?
O5 Mg01 O4 94.56(3) . . ?
O5 Mg01 O2 171.04(4) . . ?
O5 Mg01 O3 84.44(3) . . ?
O4 Mg01 O6 92.29(3) . . ?
O4 Mg01 O2 86.38(3) . . ?
O4 Mg01 O3 85.76(3) . . ?
O2 Mg01 O6 86.47(3) . . ?
O2 Mg01 O3 104.52(3) . . ?
O3 Mg01 O6 168.67(3) . . ?
C13 O1 Mg01 128.68(7) . . ?
C23 O6 Mg01 128.40(7) . . ?
C21 O5 Mg01 129.40(7) . . ?
C16 O4 Mg01 127.78(7) . . ?
C11 O2 Mg01 128.39(7) . . ?
C18 O3 Mg01 126.47(7) . . ?
C14 F17 F18 49.6(2) . . ?
F16 F17 C14 77.3(6) . . ?
F16 F17 F18 118.9(7) . . ?
C14 F21 F16 50.0(2) . . ?
F20 F21 C14 68.6(5) . . ?
F20 F21 F16 111.3(6) . . ?
C1 N1 C6 119.44(9) . . ?
C1 N1 C5 121.03(9) . . ?
C5 N1 C6 119.48(9) . . ?
C14 F19 F20 48.9(2) . . ?
F18 F19 C14 69.2(5) . . ?
F18 F19 F20 113.2(6) . . ?
O1 C13 C12 128.52(9) . . ?
O1 C13 C14 114.33(9) . . ?
C12 C13 C14 117.08(9) . . ?
O2 C11 C12 128.12(9) . . ?
O2 C11 C10 116.03(8) . . ?
C12 C11 C10 115.72(8) . . ?
O5 C21 C22 128.22(9) . . ?
O5 C21 C20 113.89(9) . . ?
C22 C21 C20 117.88(9) . . ?
O6 C23 C22 128.34(9) . . ?
O6 C23 C24 114.25(8) . . ?
C22 C23 C24 117.39(9) . . ?
C13 C12 C11 120.50(9) . . ?
O4 C16 C17 128.54(9) . . ?
O4 C16 C15 114.33(9) . . ?
C17 C16 C15 117.05(9) . . ?
C23 C22 C21 120.21(9) . . ?
F17 C14 F21 107.55(14) . . ?
F17 C14 F19 107.57(15) . . ?
F17 C14 C13 111.24(11) . . ?
F17 C14 F16 28.6(3) . . ?
F21 C14 F19 106.62(15) . . ?
F21 C14 C13 109.98(11) . . ?
F21 C14 F16 80.4(4) . . ?
F19 C14 C13 113.60(10) . . ?
F19 C14 F16 125.4(3) . . ?
F18 C14 F17 78.4(4) . . ?
F18 C14 F21 129.8(3) . . ?
F18 C14 F19 32.2(3) . . ?
F18 C14 C13 113.7(3) . . ?
F18 C14 F16 102.6(5) . . ?
F16 C14 C13 114.0(3) . . ?
F20 C14 F17 128.7(3) . . ?
F20 C14 F21 31.2(4) . . ?
F20 C14 F19 77.7(4) . . ?
F20 C14 C13 112.5(3) . . ?
F20 C14 F18 106.5(5) . . ?
F20 C14 F16 106.7(5) . . ?
C18 C17 C16 120.73(9) . . ?
C5 C4 C3 118.86(10) . . ?
N1 C1 C2 120.17(10) . . ?
F1 C10 C11 109.40(8) . . ?
F3 C10 F1 106.80(9) . . ?
F3 C10 F2 108.27(8) . . ?
F3 C10 C11 112.45(8) . . ?
F2 C10 F1 106.81(8) . . ?
F2 C10 C11 112.79(8) . . ?
C1 C2 C3 119.46(10) . . ?
N1 C6 C7 111.21(9) . . ?
O3 C18 C17 128.40(9) . . ?
O3 C18 C19 114.33(9) . . ?
C17 C18 C19 117.27(9) . . ?
F11 C20 F12 107.29(9) . . ?
F11 C20 C21 113.69(9) . . ?
F12 C20 C21 110.44(9) . . ?
F10 C20 F11 107.58(9) . . ?
F10 C20 F12 106.99(10) . . ?
F10 C20 C21 110.57(9) . . ?
N1 C5 C4 120.95(10) . . ?
C4 C3 C2 119.49(10) . . ?
F13 C24 F14 107.73(10) . . ?
F13 C24 F15 107.23(9) . . ?
F13 C24 C23 113.64(9) . . ?
F14 C24 C23 110.33(9) . . ?
F15 C24 F14 106.89(9) . . ?
F15 C24 C23 110.73(9) . . ?
C6 C7 C8 114.27(9) . . ?
C7 C8 C9 111.87(11) . . ?
F6 C19 F4 107.30(9) . . ?
F6 C19 F7 106.62(9) . . ?
F6 C19 C18 113.95(9) . . ?
F4 C19 F7 107.58(10) . . ?
F4 C19 C18 111.32(8) . . ?
F7 C19 C18 109.76(8) . . ?
F8 C15 F9 107.48(10) . . ?
F8 C15 F5 106.95(10) . . ?
F8 C15 C16 111.90(10) . . ?
F9 C15 F5 107.39(10) . . ?
F9 C15 C16 113.43(9) . . ?
F5 C15 C16 109.40(9) . . ?
F19 F18 F17 125.2(6) . . ?
F19 F18 C14 78.6(5) . . ?
C14 F18 F17 52.0(3) . . ?
F17 F16 F21 121.2(7) . . ?
F17 F16 C14 74.1(6) . . ?
C14 F16 F21 49.6(2) . . ?
F21 F20 F19 129.0(7) . . ?
F21 F20 C14 80.2(6) . . ?
C14 F20 F19 53.4(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_kcl-105-first_pl
_database_code_depnum_ccdc_archive 'CCDC 1856170'
_audit_update_record             
;
2018-10-31 deposited with the CCDC.
2018-12-11 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT097_kcl-105-first_pl    
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       1.33 eA-3
RESPONSE: The structure is disordered, and could not be modelled without over-use of restraints and a large increase in parameters.
;
_vrf_PLAT213_kcl-105-first_pl    
;
PROBLEM: Atom F6              has ADP max/min Ratio .....        4.2 prolat
RESPONSE: The CF3 groups are disordered by rotation.
;
# Added during the CSD deposition process: Wednesday 31 October 2018 12:28 PM
# end Validation Reply Form

_audit_creation_date             2018-07-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H3 F18 Mg O6, C10 H22 N'
_chemical_formula_sum            'C25 H25 F18 Mg N O6'
_chemical_formula_weight         801.77
_chemical_melting_point          ?
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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.549(2)
_cell_length_b                   18.597(2)
_cell_length_c                   20.171(2)
_cell_angle_alpha                90
_cell_angle_beta                 111.444(2)
_cell_angle_gamma                90
_cell_volume                     6476.4(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.297
_cell_measurement_theta_min      2.329
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.948
_exptl_absorpt_coefficient_mu    0.199
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0882 before and 0.0422 after correction. The Ratio of minimum to maximum transmission is 0.9114. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3232
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.191
_exptl_crystal_size_min          0.089
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            54735
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.329
_diffrn_reflns_theta_min         2.190
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture, CMOS detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11802
_reflns_number_total             16076
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'APEX3 (Bruker AXS, 2016)'
_computing_data_collection       'APEX3 (Bruker AXS, 2016)'
_computing_data_reduction        'APEX3 (Bruker AXS, 2016)'
_computing_molecular_graphics    'Diamond v4 (Brandenburg, 2012)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_refine_diff_density_max         1.325
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1082
_refine_ls_number_reflns         16076
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0663
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1136P)²+8.1300P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1783
_refine_ls_wR_factor_ref         0.2035
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F33-F31
 2.15 with sigma of 0.05
3. Uiso/Uaniso restraints and constraints
Uanis(F11) \\sim Ueq, Uanis(F12) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F10)
\\sim Ueq, Uanis(F16) \\sim Ueq, Uanis(F31) \\sim Ueq, Uanis(F5) \\sim Ueq,
Uanis(F14) \\sim Ueq, Uanis(F33) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(F34) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
4. Others
 Sof(F31)=Sof(F32)=Sof(F33)=1-FVAR(1)
 Sof(F28)=Sof(F29)=Sof(F30)=FVAR(1)
 Sof(F10)=Sof(F11)=Sof(F12)=1-FVAR(2)
 Sof(F7)=Sof(F8)=Sof(F9)=FVAR(2)
 Sof(F16)=Sof(F17)=Sof(F18)=1-FVAR(3)
 Sof(F13)=Sof(F14)=Sof(F15)=FVAR(3)
 Sof(F4)=Sof(F5)=Sof(F6)=1-FVAR(4)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(4)
 Sof(N3)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(C56)=
 Sof(H56A)=Sof(H56B)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(C53)=Sof(H53A)=Sof(H53B)=
 Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(C57)=
 Sof(H57A)=Sof(H57B)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(C59)=Sof(H59A)=Sof(H59B)=
 Sof(H59C)=1-FVAR(5)
 Sof(N1)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(C40)=
 Sof(H40A)=Sof(H40B)=Sof(H40C)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(C34)=Sof(H34A)=
 Sof(H34B)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(C35)=
 Sof(H35A)=Sof(H35B)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(C39)=Sof(H39A)=Sof(H39B)=
 Sof(H39C)=FVAR(5)
5.a Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C36(H36A,H36B), C32(H32A,H32B), C34(H34A,H34B), C31(H31A,
 H31B), C33(H33A,H33B), C35(H35A,H35B), C38(H38A,H38B), C43(H43A,H43B),
 C42(H42A,H42B), C46(H46A,H46B), C41(H41A,H41B), C48(H48A,H48B), C45(H45A,H45B),
  C47(H47A,H47B), C44(H44A,H44B), C54(H54A,H54B), C50(H50A,H50B), C56(H56A,
 H56B), C51(H51A,H51B), C53(H53A,H53B), C58(H58A,H58B), C57(H57A,H57B),
 C52(H52A,H52B)
5.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C3(H3), C8(H8), C28(H28), C23(H23), C18(H18)
5.c Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C39(H39A,H39B,H39C), C3AA(H3AA,H3AB,H3AC), C49(H49A,H49B,
 H49C), C55(H55A,H55B,H55C), C59(H59A,H59B,H59C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.73009(4) 0.77337(4) 0.54571(4) 0.01853(17) Uani 1 1 d . . . . .
F22 F 0.53747(9) 0.65173(10) 0.61092(9) 0.0381(4) Uani 1 1 d . . . . .
F25 F 0.85339(10) 0.54228(9) 0.70539(10) 0.0405(4) Uani 1 1 d . . . . .
F23 F 0.52912(10) 0.61058(11) 0.50938(9) 0.0425(4) Uani 1 1 d . . . . .
F26 F 0.89071(12) 0.57577(12) 0.62312(11) 0.0564(6) Uani 1 1 d . . . . .
F24 F 0.58364(11) 0.54736(10) 0.60336(14) 0.0564(6) Uani 1 1 d . . . . .
F27 F 0.92245(12) 0.63710(10) 0.71845(14) 0.0695(8) Uani 1 1 d . . . . .
F1 F 0.9896(2) 0.79763(18) 0.4881(3) 0.0577(13) Uani 0.832(13) 1 d . . P A 1
F19 F 0.51055(14) 0.89135(13) 0.37274(11) 0.0653(6) Uani 1 1 d . . . . .
F7 F 0.76136(15) 0.60133(12) 0.36730(11) 0.0477(7) Uani 0.882(5) 1 d . . P B 1
F20 F 0.61052(16) 0.92198(12) 0.35157(10) 0.0624(6) Uani 1 1 d . . . . .
F2 F 0.9209(2) 0.89125(16) 0.4767(3) 0.0519(12) Uani 0.832(13) 1 d . . P A 1
F8 F 0.7569(2) 0.55594(11) 0.46129(15) 0.0622(10) Uani 0.882(5) 1 d . . P B 1
F21 F 0.56046(18) 0.99642(11) 0.40289(11) 0.0791(9) Uani 1 1 d . . . . .
F9 F 0.86617(13) 0.57380(14) 0.4507(2) 0.0744(13) Uani 0.882(5) 1 d . . P B 1
F3 F 0.9828(3) 0.8512(4) 0.5792(2) 0.085(2) Uani 0.832(13) 1 d . . P A 1
F13 F 0.7591(3) 0.9691(5) 0.7073(4) 0.076(3) Uani 0.565(15) 1 d . . P C 1
F14 F 0.6553(6) 0.9195(4) 0.7014(5) 0.070(3) Uani 0.565(15) 1 d . U P C 1
F15 F 0.6540(7) 1.0173(3) 0.6482(2) 0.076(3) Uani 0.565(15) 1 d . . P C 1
O4 O 0.65364(10) 0.83399(9) 0.46638(9) 0.0232(3) Uani 1 1 d . . . . .
O2 O 0.73655(9) 0.69519(9) 0.47498(9) 0.0218(3) Uani 1 1 d . . . . .
O1 O 0.82461(9) 0.81889(9) 0.53108(9) 0.0222(3) Uani 1 1 d . . . . .
O3 O 0.72227(10) 0.85092(9) 0.61472(9) 0.0237(3) Uani 1 1 d . . . . .
O5 O 0.64461(9) 0.71143(9) 0.55950(9) 0.0233(3) Uani 1 1 d . . . . .
O6 O 0.80661(9) 0.70962(8) 0.62465(9) 0.0217(3) Uani 1 1 d . . . . .
F16 F 0.7350(9) 1.0005(5) 0.6783(6) 0.081(4) Uani 0.435(15) 1 d . U P C 2
F10 F 0.8281(12) 0.5546(7) 0.4893(8) 0.044(5) Uani 0.118(5) 1 d . U P B 2
F17 F 0.6191(5) 0.9803(8) 0.6572(4) 0.079(4) Uani 0.435(15) 1 d . . P C 2
F11 F 0.7334(9) 0.5793(9) 0.4003(11) 0.048(5) Uani 0.118(5) 1 d . U P B 2
F18 F 0.7027(7) 0.9124(4) 0.7230(3) 0.054(3) Uani 0.435(15) 1 d . . P C 2
F12 F 0.8426(13) 0.5946(10) 0.4016(12) 0.050(5) Uani 0.118(5) 1 d . U P B 2
F4 F 0.9391(8) 0.8971(6) 0.5215(15) 0.045(5) Uani 0.168(13) 1 d . U P A 2
F5 F 0.9667(13) 0.8165(14) 0.4635(10) 0.054(5) Uani 0.168(13) 1 d . U P A 2
F6 F 1.0017(9) 0.8134(11) 0.5718(13) 0.057(7) Uani 0.168(13) 1 d . . P A 2
C13 C 0.72124(13) 0.61348(12) 0.62335(13) 0.0215(4) Uani 1 1 d . . . . .
H13 H 0.7191 0.5654 0.6384 0.026 Uiso 1 1 calc R . . . .
C4 C 0.79869(13) 0.67676(12) 0.46845(12) 0.0202(4) Uani 1 1 d . . . . .
C11 C 0.65257(13) 0.65073(12) 0.58657(12) 0.0207(4) Uani 1 1 d . . . . .
C1 C 0.87121(13) 0.78672(12) 0.51017(12) 0.0206(4) Uani 1 1 d . . . . .
C3 C 0.86602(13) 0.71660(13) 0.48358(13) 0.0225(5) Uani 1 1 d . . . . .
H3 H 0.9092 0.6961 0.4758 0.027 Uiso 1 1 calc R . . . .
C14 C 0.79255(13) 0.64660(12) 0.63788(12) 0.0199(4) Uani 1 1 d . . . . .
C6 C 0.68448(15) 0.90786(13) 0.60024(13) 0.0240(5) Uani 1 1 d . . . . .
C9 C 0.62898(16) 0.89520(13) 0.47168(14) 0.0276(5) Uani 1 1 d . . . . .
C8 C 0.64021(17) 0.93485(14) 0.53288(15) 0.0329(6) Uani 1 1 d . . . . .
H8 H 0.6174 0.9812 0.5290 0.039 Uiso 1 1 calc R . . . .
C2 C 0.94289(15) 0.83132(14) 0.51416(14) 0.0279(5) Uani 1 1 d . . . . .
C12 C 0.57549(15) 0.61383(14) 0.57810(15) 0.0288(5) Uani 1 1 d . . . . .
C15 C 0.86519(14) 0.60035(13) 0.67345(14) 0.0276(5) Uani 1 1 d . . . . .
C5 C 0.79728(15) 0.60074(13) 0.43801(14) 0.0266(5) Uani 1 1 d . . . . .
C7 C 0.68684(16) 0.95282(14) 0.66481(14) 0.0301(5) Uani 1 1 d . . . . .
C10 C 0.5776(2) 0.92832(17) 0.39974(16) 0.0462(8) Uani 1 1 d . . . . .
Mg2 Mg 0.72949(4) 0.73578(4) 0.05288(4) 0.01735(16) Uani 1 1 d . . . . .
F43 F 0.85008(9) 0.97152(8) 0.19869(9) 0.0334(4) Uani 1 1 d . . . . .
F37 F 0.92083(10) 0.61129(8) -0.01066(10) 0.0360(4) Uani 1 1 d . . . . .
F38 F 0.98186(10) 0.65095(11) 0.09452(9) 0.0422(4) Uani 1 1 d . . . . .
F46 F 0.57823(10) 0.95944(9) 0.10940(11) 0.0436(4) Uani 1 1 d . . . . .
F39 F 0.99427(10) 0.70282(9) 0.00405(11) 0.0397(4) Uani 1 1 d . . . . .
F44 F 0.92052(10) 0.88891(10) 0.17840(12) 0.0472(5) Uani 1 1 d . . . . .
F40 F 0.84172(12) 0.94979(9) -0.00817(10) 0.0468(5) Uani 1 1 d . . . . .
F45 F 0.88097(10) 0.87877(10) 0.26508(9) 0.0434(4) Uani 1 1 d . . . . .
F41 F 0.73512(10) 0.92804(9) -0.09405(11) 0.0461(5) Uani 1 1 d . . . . .
F42 F 0.84288(13) 0.90152(10) -0.10382(11) 0.0493(5) Uani 1 1 d . . . . .
F28 F 0.7158(4) 0.5743(6) 0.2224(5) 0.0353(17) Uani 0.62(3) 1 d . . P D 1
F47 F 0.52486(10) 0.85624(11) 0.09320(13) 0.0524(5) Uani 1 1 d . . . . .
F48 F 0.53558(13) 0.91318(15) 0.00523(11) 0.0688(7) Uani 1 1 d . . . . .
F29 F 0.7134(6) 0.4895(6) 0.1618(5) 0.057(2) Uani 0.62(3) 1 d . . P D 1
F34 F 0.58100(19) 0.50928(11) -0.10056(11) 0.0803(8) Uani 1 1 d . U . . .
F35 F 0.54175(16) 0.61277(13) -0.14174(12) 0.0800(9) Uani 1 1 d . . . . .
F30 F 0.6047(5) 0.5309(8) 0.1483(5) 0.058(3) Uani 0.62(3) 1 d . . P D 1
F36 F 0.65010(19) 0.57832(17) -0.13785(13) 0.0879(9) Uani 1 1 d . . . . .
O9 O 0.82799(9) 0.69006(8) 0.04614(9) 0.0215(3) Uani 1 1 d . . . . .
O8 O 0.66197(10) 0.67471(9) -0.03073(8) 0.0218(3) Uani 1 1 d . . . . .
O7 O 0.71228(10) 0.65745(8) 0.11718(8) 0.0208(3) Uani 1 1 d . . . . .
O10 O 0.74235(9) 0.81508(9) -0.01431(9) 0.0218(3) Uani 1 1 d . . . . .
O11 O 0.80127(9) 0.79674(8) 0.13661(9) 0.0205(3) Uani 1 1 d . . . . .
O12 O 0.64180(9) 0.79914(9) 0.05978(9) 0.0215(3) Uani 1 1 d . . . . .
F31 F 0.7011(14) 0.5820(13) 0.2207(10) 0.060(4) Uani 0.38(3) 1 d D U P D 2
F32 F 0.683(2) 0.4825(8) 0.1517(9) 0.076(7) Uani 0.38(3) 1 d . . P D 2
F33 F 0.6004(8) 0.5581(11) 0.1614(9) 0.055(3) Uani 0.38(3) 1 d D U P D 2
C28 C 0.71758(13) 0.89640(12) 0.12695(13) 0.0203(4) Uani 1 1 d . . . . .
H28 H 0.7158 0.9455 0.1393 0.024 Uiso 1 1 calc R . . . .
C21 C 0.87356(12) 0.71827(11) 0.02135(11) 0.0172(4) Uani 1 1 d . . . . .
C24 C 0.80289(13) 0.82835(11) -0.02585(11) 0.0177(4) Uani 1 1 d . . . . .
C23 C 0.86828(13) 0.78520(12) -0.01137(12) 0.0203(4) Uani 1 1 d . . . . .
H23 H 0.9100 0.8016 -0.0240 0.024 Uiso 1 1 calc R . . . .
C29 C 0.64909(13) 0.86023(12) 0.08670(12) 0.0197(4) Uani 1 1 d . . . . .
C26 C 0.78820(13) 0.86025(12) 0.14872(12) 0.0187(4) Uani 1 1 d . . . . .
C16 C 0.68001(13) 0.59812(12) 0.09894(12) 0.0193(4) Uani 1 1 d . . . . .
C19 C 0.64095(15) 0.61083(13) -0.02879(13) 0.0248(5) Uani 1 1 d . . . . .
C22 C 0.94386(14) 0.67096(13) 0.02728(13) 0.0225(5) Uani 1 1 d . . . . .
C18 C 0.64717(16) 0.56996(13) 0.03024(13) 0.0290(5) Uani 1 1 d . . . . .
H18 H 0.6288 0.5218 0.0240 0.035 Uiso 1 1 calc R . . . .
C27 C 0.86040(14) 0.90138(13) 0.19644(15) 0.0272(5) Uani 1 1 d . . . . .
C25 C 0.80491(14) 0.90267(12) -0.05880(13) 0.0243(5) Uani 1 1 d . . . . .
C17 C 0.67454(15) 0.55028(13) 0.15911(13) 0.0260(5) Uani 1 1 d . . . . .
C30 C 0.57135(15) 0.89838(15) 0.07354(15) 0.0309(6) Uani 1 1 d . . . . .
C20 C 0.6033(2) 0.57635(16) -0.10257(15) 0.0428(8) Uani 1 1 d . . . . .
N1 N 0.47684(14) 1.18640(14) 0.20621(13) 0.0185(5) Uani 0.868(4) 1 d . . P E 1
C37 C 0.34381(19) 1.2372(2) 0.19596(16) 0.0263(6) Uani 0.868(4) 1 d . . P E 1
H37A H 0.3243 1.1873 0.1933 0.032 Uiso 0.868(4) 1 calc R . P E 1
H37B H 0.3305 1.2553 0.1468 0.032 Uiso 0.868(4) 1 calc R . P E 1
C36 C 0.43093(17) 1.23796(16) 0.23437(15) 0.0246(6) Uani 0.868(4) 1 d . . P E 1
H36A H 0.4424 1.2266 0.2852 0.030 Uiso 0.868(4) 1 calc R . P E 1
H36B H 0.4497 1.2874 0.2321 0.030 Uiso 0.868(4) 1 calc R . P E 1
C40 C 0.45261(18) 1.19462(19) 0.12798(18) 0.0293(7) Uani 0.868(4) 1 d . . P E 1
H40A H 0.3990 1.1783 0.1049 0.044 Uiso 0.868(4) 1 calc GR . P E 1
H40B H 0.4865 1.1657 0.1109 0.044 Uiso 0.868(4) 1 calc GR . P E 1
H40C H 0.4564 1.2453 0.1164 0.044 Uiso 0.868(4) 1 calc GR . P E 1
C32 C 0.61657(16) 1.15321(16) 0.22875(18) 0.0294(7) Uani 0.868(4) 1 d . . P E 1
H32A H 0.6707 1.1672 0.2567 0.035 Uiso 0.868(4) 1 calc R . P E 1
H32B H 0.6092 1.1553 0.1776 0.035 Uiso 0.868(4) 1 calc R . P E 1
C34 C 0.51808(18) 1.05632(16) 0.2108(2) 0.0327(8) Uani 0.868(4) 1 d . . P E 1
H34A H 0.5059 1.0539 0.1588 0.039 Uiso 0.868(4) 1 calc R . P E 1
H34B H 0.5093 1.0080 0.2271 0.039 Uiso 0.868(4) 1 calc R . P E 1
C31 C 0.56160(15) 1.20589(15) 0.24357(16) 0.0255(6) Uani 0.868(4) 1 d . . P E 1
H31A H 0.5735 1.2077 0.2956 0.031 Uiso 0.868(4) 1 calc R . P E 1
H31B H 0.5706 1.2545 0.2281 0.031 Uiso 0.868(4) 1 calc R . P E 1
C33 C 0.6026(2) 1.07680(18) 0.2481(2) 0.0337(8) Uani 0.868(4) 1 d . . P E 1
H33A H 0.6357 1.0431 0.2338 0.040 Uiso 0.868(4) 1 calc R . P E 1
H33B H 0.6169 1.0730 0.3003 0.040 Uiso 0.868(4) 1 calc R . P E 1
C35 C 0.46413(17) 1.10987(15) 0.22575(16) 0.0264(6) Uani 0.868(4) 1 d . . P E 1
H35A H 0.4721 1.1080 0.2770 0.032 Uiso 0.868(4) 1 calc R . P E 1
H35B H 0.4099 1.0958 0.1984 0.032 Uiso 0.868(4) 1 calc R . P E 1
C38 C 0.30579(19) 1.2846(2) 0.23595(17) 0.0332(7) Uani 0.868(4) 1 d . . P E 1
H38A H 0.3144 1.2633 0.2832 0.040 Uiso 0.868(4) 1 calc R . P E 1
H38B H 0.3300 1.3329 0.2435 0.040 Uiso 0.868(4) 1 calc R . P E 1
C39 C 0.2192(2) 1.2917(3) 0.1943(2) 0.0593(14) Uani 0.868(4) 1 d . . P E 1
H39A H 0.2107 1.3125 0.1474 0.089 Uiso 0.868(4) 1 calc GR . P E 1
H39B H 0.1963 1.3231 0.2203 0.089 Uiso 0.868(4) 1 calc GR . P E 1
H39C H 0.1950 1.2442 0.1883 0.089 Uiso 0.868(4) 1 calc GR . P E 1
N2 N 0.47569(12) 0.31125(12) 0.69244(12) 0.0286(5) Uani 1 1 d . . . . .
C43 C 0.54090(18) 0.45608(15) 0.72946(15) 0.0360(6) Uani 1 1 d . . . . .
H43A H 0.5123 0.4732 0.7594 0.043 Uiso 1 1 calc R . . . .
H43B H 0.5758 0.4952 0.7264 0.043 Uiso 1 1 calc R . . . .
C42 C 0.48398(16) 0.43847(15) 0.65559(15) 0.0329(6) Uani 1 1 d . . . . .
H42A H 0.4528 0.4817 0.6346 0.040 Uiso 1 1 calc R . . . .
H42B H 0.5127 0.4244 0.6248 0.040 Uiso 1 1 calc R . . . .
C46 C 0.41926(17) 0.25415(16) 0.69825(17) 0.0372(6) Uani 1 1 d . . . . .
H46A H 0.3814 0.2446 0.6498 0.045 Uiso 1 1 calc R . . . .
H46B H 0.4487 0.2092 0.7155 0.045 Uiso 1 1 calc R . . . .
C41 C 0.43142(16) 0.37853(15) 0.65829(15) 0.0332(6) Uani 1 1 d . . . . .
H41A H 0.3960 0.3671 0.6093 0.040 Uiso 1 1 calc R . . . .
H41B H 0.3995 0.3944 0.6856 0.040 Uiso 1 1 calc R . . . .
C48 C 0.3212(2) 0.20972(19) 0.74514(18) 0.0452(7) Uani 1 1 d . . . . .
H48A H 0.3523 0.1651 0.7581 0.054 Uiso 1 1 calc R . . . .
H48B H 0.3001 0.2189 0.7829 0.054 Uiso 1 1 calc R . . . .
C3AA C 0.51419(19) 0.28015(17) 0.64514(18) 0.0416(7) Uani 1 1 d . . . . .
H3AA H 0.5413 0.2358 0.6664 0.062 Uiso 1 1 calc GR . . . .
H3AB H 0.5515 0.3149 0.6399 0.062 Uiso 1 1 calc GR . . . .
H3AC H 0.4750 0.2695 0.5983 0.062 Uiso 1 1 calc GR . . . .
C45 C 0.53488(18) 0.32837(17) 0.76484(16) 0.0409(7) Uani 1 1 d . . . . .
H45A H 0.5664 0.2849 0.7841 0.049 Uiso 1 1 calc R . . . .
H45B H 0.5077 0.3410 0.7973 0.049 Uiso 1 1 calc R . . . .
C47 C 0.3748(2) 0.27066(19) 0.74573(17) 0.0443(7) Uani 1 1 d . . . . .
H47A H 0.4116 0.2788 0.7950 0.053 Uiso 1 1 calc R . . . .
H47B H 0.3444 0.3152 0.7291 0.053 Uiso 1 1 calc R . . . .
C44 C 0.58885(18) 0.39018(19) 0.76387(18) 0.0467(8) Uani 1 1 d . . . . .
H44A H 0.6235 0.4018 0.8132 0.056 Uiso 1 1 calc R . . . .
H44B H 0.6214 0.3758 0.7367 0.056 Uiso 1 1 calc R . . . .
C49 C 0.2553(2) 0.1967(2) 0.67754(19) 0.0540(9) Uani 1 1 d . . . . .
H49A H 0.2750 0.1855 0.6398 0.081 Uiso 1 1 calc GR . . . .
H49B H 0.2228 0.2398 0.6645 0.081 Uiso 1 1 calc GR . . . .
H49C H 0.2246 0.1561 0.6836 0.081 Uiso 1 1 calc GR . . . .
N3 N 0.4834(10) 1.1701(9) 0.1729(11) 0.026(4) Uiso 0.132(4) 1 d . . P E 2
C54 C 0.4721(12) 1.0896(11) 0.1760(11) 0.032(5) Uiso 0.132(4) 1 d . . P E 2
H54A H 0.4900 1.0654 0.1410 0.039 Uiso 0.132(4) 1 calc R . P E 2
H54B H 0.4162 1.0791 0.1626 0.039 Uiso 0.132(4) 1 calc R . P E 2
C50 C 0.5718(13) 1.1872(12) 0.1972(12) 0.036(5) Uiso 0.132(4) 1 d . . P E 2
H50A H 0.5937 1.1638 0.1646 0.043 Uiso 0.132(4) 1 calc R . P E 2
H50B H 0.5796 1.2398 0.1957 0.043 Uiso 0.132(4) 1 calc R . P E 2
C56 C 0.4530(11) 1.2103(12) 0.2175(10) 0.013(3) Uiso 0.132(4) 1 d . . P E 2
H56A H 0.4721 1.2603 0.2205 0.016 Uiso 0.132(4) 1 calc R . P E 2
H56B H 0.4743 1.1897 0.2661 0.016 Uiso 0.132(4) 1 calc R . P E 2
C51 C 0.6122(18) 1.1602(16) 0.2713(18) 0.055(7) Uiso 0.132(4) 1 d . . P E 2
H51A H 0.5922 1.1858 0.3040 0.066 Uiso 0.132(4) 1 calc R . P E 2
H51B H 0.6683 1.1705 0.2865 0.066 Uiso 0.132(4) 1 calc R . P E 2
C53 C 0.5167(15) 1.0596(14) 0.2504(16) 0.042(6) Uiso 0.132(4) 1 d . . P E 2
H53A H 0.4934 1.0782 0.2840 0.050 Uiso 0.132(4) 1 calc R . P E 2
H53B H 0.5120 1.0065 0.2493 0.050 Uiso 0.132(4) 1 calc R . P E 2
C55 C 0.4513(18) 1.1914(17) 0.0991(18) 0.048(8) Uiso 0.132(4) 1 d . . P E 2
H55A H 0.4878 1.1792 0.0759 0.072 Uiso 0.132(4) 1 calc GR . P E 2
H55B H 0.4419 1.2433 0.0960 0.072 Uiso 0.132(4) 1 calc GR . P E 2
H55C H 0.4023 1.1659 0.0753 0.072 Uiso 0.132(4) 1 calc GR . P E 2
C58 C 0.3299(16) 1.2509(15) 0.2389(14) 0.040(6) Uiso 0.132(4) 1 d . . P E 2
H58A H 0.3460 1.3019 0.2411 0.048 Uiso 0.132(4) 1 calc R . P E 2
H58B H 0.3533 1.2308 0.2875 0.048 Uiso 0.132(4) 1 calc R . P E 2
C57 C 0.3607(16) 1.2127(16) 0.1929(15) 0.037(7) Uiso 0.132(4) 1 d . . P E 2
H57A H 0.3395 1.2349 0.1450 0.044 Uiso 0.132(4) 1 calc R . P E 2
H57B H 0.3414 1.1626 0.1881 0.044 Uiso 0.132(4) 1 calc R . P E 2
C52 C 0.6003(15) 1.0797(14) 0.2763(14) 0.029(6) Uiso 0.132(4) 1 d . . P E 2
H52A H 0.6255 1.0539 0.2477 0.035 Uiso 0.132(4) 1 calc R . P E 2
H52B H 0.6255 1.0642 0.3264 0.035 Uiso 0.132(4) 1 calc R . P E 2
C59 C 0.242(2) 1.2481(19) 0.2162(18) 0.062(8) Uiso 0.132(4) 1 d . . P E 2
H59A H 0.2184 1.2697 0.1688 0.093 Uiso 0.132(4) 1 calc GR . P E 2
H59B H 0.2265 1.2749 0.2504 0.093 Uiso 0.132(4) 1 calc GR . P E 2
H59C H 0.2256 1.1980 0.2146 0.093 Uiso 0.132(4) 1 calc GR . 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
Mg1 O4 2.0454(18) . ?
Mg1 O2 2.0709(17) . ?
Mg1 O1 2.0631(18) . ?
Mg1 O3 2.0460(18) . ?
Mg1 O5 2.0592(18) . ?
Mg1 O6 2.0744(18) . ?
F22 C12 1.332(3) . ?
F25 C15 1.316(3) . ?
F23 C12 1.339(3) . ?
F26 C15 1.347(3) . ?
F24 C12 1.324(3) . ?
F27 C15 1.309(3) . ?
F1 C2 1.324(4) . ?
F19 C10 1.350(5) . ?
F7 C5 1.335(3) . ?
F20 C10 1.328(4) . ?
F2 C2 1.325(4) . ?
F8 C5 1.316(4) . ?
F21 C10 1.313(3) . ?
F9 C5 1.308(3) . ?
F3 C2 1.303(5) . ?
F13 C7 1.336(5) . ?
F14 C7 1.259(5) . ?
F15 C7 1.331(5) . ?
O4 C9 1.246(3) . ?
O2 C4 1.255(3) . ?
O1 C1 1.245(3) . ?
O3 C6 1.244(3) . ?
O5 C11 1.239(3) . ?
O6 C14 1.250(3) . ?
F16 C7 1.217(7) . ?
F10 C5 1.304(14) . ?
F17 C7 1.312(6) . ?
F11 C5 1.218(15) . ?
F18 C7 1.334(6) . ?
F12 C5 1.308(16) . ?
F4 C2 1.237(12) . ?
F5 C2 1.284(16) . ?
F6 C2 1.314(15) . ?
C13 H13 0.9500 . ?
C13 C11 1.401(3) . ?
C13 C14 1.390(3) . ?
C4 C3 1.387(3) . ?
C4 C5 1.538(3) . ?
C11 C12 1.538(3) . ?
C1 C3 1.400(3) . ?
C1 C2 1.544(3) . ?
C3 H3 0.9500 . ?
C14 C15 1.537(3) . ?
C6 C8 1.399(4) . ?
C6 C7 1.535(3) . ?
C9 C8 1.387(4) . ?
C9 C10 1.543(4) . ?
C8 H8 0.9500 . ?
Mg2 O9 2.0643(18) . ?
Mg2 O8 2.0393(18) . ?
Mg2 O7 2.0517(17) . ?
Mg2 O10 2.0748(17) . ?
Mg2 O11 2.0655(17) . ?
Mg2 O12 2.0540(18) . ?
F43 C27 1.322(3) . ?
F37 C22 1.327(3) . ?
F38 C22 1.333(3) . ?
F46 C30 1.327(3) . ?
F39 C22 1.329(3) . ?
F44 C27 1.314(3) . ?
F40 C25 1.329(3) . ?
F45 C27 1.361(3) . ?
F41 C25 1.316(3) . ?
F42 C25 1.337(3) . ?
F28 C17 1.305(10) . ?
F47 C30 1.329(3) . ?
F48 C30 1.321(4) . ?
F29 C17 1.331(9) . ?
F34 C20 1.319(4) . ?
F35 C20 1.314(4) . ?
F30 C17 1.285(8) . ?
F36 C20 1.309(4) . ?
O9 C21 1.244(3) . ?
O8 C19 1.255(3) . ?
O7 C16 1.245(3) . ?
O10 C24 1.252(3) . ?
O11 C26 1.247(3) . ?
O12 C29 1.245(3) . ?
F31 C17 1.299(19) . ?
F32 C17 1.287(15) . ?
F33 C17 1.400(14) . ?
C28 H28 0.9500 . ?
C28 C29 1.404(3) . ?
C28 C26 1.393(3) . ?
C21 C23 1.395(3) . ?
C21 C22 1.541(3) . ?
C24 C23 1.393(3) . ?
C24 C25 1.540(3) . ?
C23 H23 0.9500 . ?
C29 C30 1.541(3) . ?
C26 C27 1.537(3) . ?
C16 C18 1.396(3) . ?
C16 C17 1.538(3) . ?
C19 C18 1.381(3) . ?
C19 C20 1.534(3) . ?
C18 H18 0.9500 . ?
N1 C36 1.523(3) . ?
N1 C40 1.482(4) . ?
N1 C31 1.518(3) . ?
N1 C35 1.518(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C36 1.515(4) . ?
C37 C38 1.531(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C31 1.520(4) . ?
C32 C33 1.521(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C33 1.519(4) . ?
C34 C35 1.518(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.522(5) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
N2 C46 1.525(4) . ?
N2 C41 1.517(4) . ?
N2 C3AA 1.501(4) . ?
N2 C45 1.506(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C42 1.514(4) . ?
C43 C44 1.524(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C41 1.495(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.506(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C47 1.505(5) . ?
C48 C49 1.481(5) . ?
C3AA H3AA 0.9800 . ?
C3AA H3AB 0.9800 . ?
C3AA H3AC 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C44 1.529(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
N3 C54 1.52(3) . ?
N3 C50 1.56(3) . ?
N3 C56 1.43(3) . ?
N3 C55 1.44(3) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C53 1.53(3) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.49(4) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.60(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.52(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C52 1.49(4) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C57 1.44(4) . ?
C58 C59 1.52(4) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?

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
O4 Mg1 O2 92.65(7) . . ?
O4 Mg1 O1 92.54(7) . . ?
O4 Mg1 O3 86.70(7) . . ?
O4 Mg1 O5 93.79(7) . . ?
O4 Mg1 O6 178.58(8) . . ?
O2 Mg1 O6 86.09(7) . . ?
O1 Mg1 O2 85.60(7) . . ?
O1 Mg1 O6 88.02(7) . . ?
O3 Mg1 O2 179.26(8) . . ?
O3 Mg1 O1 94.78(7) . . ?
O3 Mg1 O5 93.03(8) . . ?
O3 Mg1 O6 94.56(7) . . ?
O5 Mg1 O2 86.66(7) . . ?
O5 Mg1 O1 170.21(7) . . ?
O5 Mg1 O6 85.48(7) . . ?
C9 O4 Mg1 127.43(17) . . ?
C4 O2 Mg1 123.43(15) . . ?
C1 O1 Mg1 125.66(15) . . ?
C6 O3 Mg1 127.89(16) . . ?
C11 O5 Mg1 126.55(15) . . ?
C14 O6 Mg1 124.18(15) . . ?
C11 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C14 C13 C11 120.2(2) . . ?
O2 C4 C3 128.2(2) . . ?
O2 C4 C5 114.3(2) . . ?
C3 C4 C5 117.5(2) . . ?
O5 C11 C13 128.5(2) . . ?
O5 C11 C12 113.7(2) . . ?
C13 C11 C12 117.8(2) . . ?
O1 C1 C3 128.2(2) . . ?
O1 C1 C2 114.5(2) . . ?
C3 C1 C2 117.2(2) . . ?
C4 C3 C1 120.8(2) . . ?
C4 C3 H3 119.6 . . ?
C1 C3 H3 119.6 . . ?
O6 C14 C13 128.8(2) . . ?
O6 C14 C15 114.1(2) . . ?
C13 C14 C15 117.0(2) . . ?
O3 C6 C8 127.9(2) . . ?
O3 C6 C7 115.2(2) . . ?
C8 C6 C7 117.0(2) . . ?
O4 C9 C8 128.4(2) . . ?
O4 C9 C10 113.8(2) . . ?
C8 C9 C10 117.7(2) . . ?
C6 C8 H8 119.4 . . ?
C9 C8 C6 121.2(2) . . ?
C9 C8 H8 119.4 . . ?
F1 C2 F2 106.3(3) . . ?
F1 C2 C1 113.7(2) . . ?
F2 C2 C1 110.0(2) . . ?
F3 C2 F1 108.7(3) . . ?
F3 C2 F2 106.3(3) . . ?
F3 C2 C1 111.5(3) . . ?
F4 C2 F5 111.0(12) . . ?
F4 C2 F6 102.1(10) . . ?
F4 C2 C1 116.9(6) . . ?
F5 C2 F6 103.5(13) . . ?
F5 C2 C1 112.6(8) . . ?
F6 C2 C1 109.3(8) . . ?
F22 C12 F23 106.4(2) . . ?
F22 C12 C11 110.4(2) . . ?
F23 C12 C11 110.8(2) . . ?
F24 C12 F22 108.0(2) . . ?
F24 C12 F23 107.2(2) . . ?
F24 C12 C11 113.8(2) . . ?
F25 C15 F26 104.9(2) . . ?
F25 C15 C14 114.4(2) . . ?
F26 C15 C14 109.1(2) . . ?
F27 C15 F25 109.1(2) . . ?
F27 C15 F26 106.3(2) . . ?
F27 C15 C14 112.5(2) . . ?
F7 C5 C4 110.4(2) . . ?
F8 C5 F7 105.0(3) . . ?
F8 C5 C4 111.6(2) . . ?
F9 C5 F7 106.4(3) . . ?
F9 C5 F8 109.3(3) . . ?
F9 C5 C4 113.7(2) . . ?
F10 C5 F12 101.7(13) . . ?
F10 C5 C4 110.4(7) . . ?
F11 C5 F10 108.9(13) . . ?
F11 C5 F12 107.4(14) . . ?
F11 C5 C4 115.0(6) . . ?
F12 C5 C4 112.6(8) . . ?
F13 C7 C6 112.3(3) . . ?
F14 C7 F13 107.9(5) . . ?
F14 C7 F15 108.8(5) . . ?
F14 C7 C6 110.8(3) . . ?
F15 C7 F13 102.5(4) . . ?
F15 C7 C6 114.1(3) . . ?
F16 C7 F17 109.6(6) . . ?
F16 C7 F18 107.9(6) . . ?
F16 C7 C6 112.2(4) . . ?
F17 C7 F18 102.5(5) . . ?
F17 C7 C6 112.6(4) . . ?
F18 C7 C6 111.6(3) . . ?
F19 C10 C9 109.7(3) . . ?
F20 C10 F19 105.2(3) . . ?
F20 C10 C9 111.2(3) . . ?
F21 C10 F19 107.8(3) . . ?
F21 C10 F20 107.8(3) . . ?
F21 C10 C9 114.6(2) . . ?
O9 Mg2 O10 86.21(7) . . ?
O9 Mg2 O11 87.62(7) . . ?
O8 Mg2 O9 90.40(7) . . ?
O8 Mg2 O7 86.38(7) . . ?
O8 Mg2 O10 92.19(7) . . ?
O8 Mg2 O11 177.95(8) . . ?
O8 Mg2 O12 96.51(7) . . ?
O7 Mg2 O9 95.46(7) . . ?
O7 Mg2 O10 177.80(8) . . ?
O7 Mg2 O11 94.33(7) . . ?
O7 Mg2 O12 93.11(7) . . ?
O11 Mg2 O10 87.16(7) . . ?
O12 Mg2 O9 169.31(7) . . ?
O12 Mg2 O10 85.39(7) . . ?
O12 Mg2 O11 85.38(7) . . ?
C21 O9 Mg2 126.89(15) . . ?
C19 O8 Mg2 127.23(15) . . ?
C16 O7 Mg2 127.70(15) . . ?
C24 O10 Mg2 125.93(14) . . ?
C26 O11 Mg2 124.50(15) . . ?
C29 O12 Mg2 126.19(15) . . ?
C29 C28 H28 120.0 . . ?
C26 C28 H28 120.0 . . ?
C26 C28 C29 119.9(2) . . ?
O9 C21 C23 128.7(2) . . ?
O9 C21 C22 114.07(19) . . ?
C23 C21 C22 117.2(2) . . ?
O10 C24 C23 128.2(2) . . ?
O10 C24 C25 114.98(19) . . ?
C23 C24 C25 116.8(2) . . ?
C21 C23 H23 119.4 . . ?
C24 C23 C21 121.2(2) . . ?
C24 C23 H23 119.4 . . ?
O12 C29 C28 128.3(2) . . ?
O12 C29 C30 113.5(2) . . ?
C28 C29 C30 118.1(2) . . ?
O11 C26 C28 128.5(2) . . ?
O11 C26 C27 113.99(19) . . ?
C28 C26 C27 117.4(2) . . ?
O7 C16 C18 127.9(2) . . ?
O7 C16 C17 116.3(2) . . ?
C18 C16 C17 115.8(2) . . ?
O8 C19 C18 128.2(2) . . ?
O8 C19 C20 113.7(2) . . ?
C18 C19 C20 118.1(2) . . ?
F37 C22 F38 107.0(2) . . ?
F37 C22 F39 106.8(2) . . ?
F37 C22 C21 110.36(19) . . ?
F38 C22 C21 110.86(19) . . ?
F39 C22 F38 107.8(2) . . ?
F39 C22 C21 113.75(19) . . ?
C16 C18 H18 119.4 . . ?
C19 C18 C16 121.2(2) . . ?
C19 C18 H18 119.4 . . ?
F43 C27 F45 105.1(2) . . ?
F43 C27 C26 114.1(2) . . ?
F44 C27 F43 109.4(2) . . ?
F44 C27 F45 106.1(2) . . ?
F44 C27 C26 111.8(2) . . ?
F45 C27 C26 109.8(2) . . ?
F40 C25 F42 106.4(2) . . ?
F40 C25 C24 110.3(2) . . ?
F41 C25 F40 107.8(2) . . ?
F41 C25 F42 107.3(2) . . ?
F41 C25 C24 112.37(19) . . ?
F42 C25 C24 112.4(2) . . ?
F28 C17 F29 97.8(8) . . ?
F28 C17 C16 112.9(5) . . ?
F29 C17 C16 109.5(5) . . ?
F30 C17 F28 117.2(9) . . ?
F30 C17 F29 105.5(6) . . ?
F30 C17 C16 112.4(4) . . ?
F31 C17 F33 87.4(18) . . ?
F31 C17 C16 112.4(10) . . ?
F32 C17 F31 122.4(17) . . ?
F32 C17 F33 106.0(10) . . ?
F32 C17 C16 115.3(7) . . ?
F33 C17 C16 108.3(6) . . ?
F46 C30 F47 106.6(2) . . ?
F46 C30 C29 113.7(2) . . ?
F47 C30 C29 110.2(2) . . ?
F48 C30 F46 107.6(2) . . ?
F48 C30 F47 107.5(2) . . ?
F48 C30 C29 110.9(2) . . ?
F34 C20 C19 113.7(2) . . ?
F35 C20 F34 107.0(3) . . ?
F35 C20 C19 110.8(3) . . ?
F36 C20 F34 108.7(3) . . ?
F36 C20 F35 105.2(3) . . ?
F36 C20 C19 111.0(3) . . ?
C40 N1 C36 109.8(2) . . ?
C40 N1 C31 111.1(2) . . ?
C40 N1 C35 111.0(2) . . ?
C31 N1 C36 106.5(2) . . ?
C35 N1 C36 109.4(2) . . ?
C35 N1 C31 109.0(2) . . ?
H37A C37 H37B 108.2 . . ?
C36 C37 H37A 109.8 . . ?
C36 C37 H37B 109.8 . . ?
C36 C37 C38 109.6(3) . . ?
C38 C37 H37A 109.8 . . ?
C38 C37 H37B 109.8 . . ?
N1 C36 H36A 108.3 . . ?
N1 C36 H36B 108.3 . . ?
C37 C36 N1 116.1(2) . . ?
C37 C36 H36A 108.3 . . ?
C37 C36 H36B 108.3 . . ?
H36A C36 H36B 107.4 . . ?
N1 C40 H40A 109.5 . . ?
N1 C40 H40B 109.5 . . ?
N1 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
H32A C32 H32B 108.0 . . ?
C31 C32 H32A 109.4 . . ?
C31 C32 H32B 109.4 . . ?
C31 C32 C33 111.3(3) . . ?
C33 C32 H32A 109.4 . . ?
C33 C32 H32B 109.4 . . ?
H34A C34 H34B 107.9 . . ?
C33 C34 H34A 109.2 . . ?
C33 C34 H34B 109.2 . . ?
C35 C34 H34A 109.2 . . ?
C35 C34 H34B 109.2 . . ?
C35 C34 C33 112.0(3) . . ?
N1 C31 C32 113.3(2) . . ?
N1 C31 H31A 108.9 . . ?
N1 C31 H31B 108.9 . . ?
C32 C31 H31A 108.9 . . ?
C32 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
C32 C33 H33A 109.6 . . ?
C32 C33 H33B 109.6 . . ?
C34 C33 C32 110.4(3) . . ?
C34 C33 H33A 109.6 . . ?
C34 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
N1 C35 H35A 109.0 . . ?
N1 C35 H35B 109.0 . . ?
C34 C35 N1 112.8(3) . . ?
C34 C35 H35A 109.0 . . ?
C34 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 108.1 . . ?
C39 C38 C37 110.8(3) . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 N2 C46 109.7(2) . . ?
C3AA N2 C46 106.3(2) . . ?
C3AA N2 C41 109.5(2) . . ?
C3AA N2 C45 110.5(2) . . ?
C45 N2 C46 110.5(2) . . ?
C45 N2 C41 110.3(2) . . ?
H43A C43 H43B 108.1 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 C44 110.8(2) . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
H42A C42 H42B 108.1 . . ?
C41 C42 C43 110.8(2) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
N2 C46 H46A 108.0 . . ?
N2 C46 H46B 108.0 . . ?
H46A C46 H46B 107.2 . . ?
C47 C46 N2 117.2(3) . . ?
C47 C46 H46A 108.0 . . ?
C47 C46 H46B 108.0 . . ?
N2 C41 H41A 109.1 . . ?
N2 C41 H41B 109.1 . . ?
C42 C41 N2 112.3(2) . . ?
C42 C41 H41A 109.1 . . ?
C42 C41 H41B 109.1 . . ?
H41A C41 H41B 107.9 . . ?
H48A C48 H48B 107.3 . . ?
C47 C48 H48A 108.1 . . ?
C47 C48 H48B 108.1 . . ?
C49 C48 H48A 108.1 . . ?
C49 C48 H48B 108.1 . . ?
C49 C48 C47 116.8(3) . . ?
N2 C3AA H3AA 109.5 . . ?
N2 C3AA H3AB 109.5 . . ?
N2 C3AA H3AC 109.5 . . ?
H3AA C3AA H3AB 109.5 . . ?
H3AA C3AA H3AC 109.5 . . ?
H3AB C3AA H3AC 109.5 . . ?
N2 C45 H45A 108.9 . . ?
N2 C45 H45B 108.9 . . ?
N2 C45 C44 113.3(3) . . ?
H45A C45 H45B 107.7 . . ?
C44 C45 H45A 108.9 . . ?
C44 C45 H45B 108.9 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C48 C47 C46 110.8(3) . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
H47A C47 H47B 108.1 . . ?
C43 C44 C45 109.5(3) . . ?
C43 C44 H44A 109.8 . . ?
C43 C44 H44B 109.8 . . ?
C45 C44 H44A 109.8 . . ?
C45 C44 H44B 109.8 . . ?
H44A C44 H44B 108.2 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C54 N3 C50 109.5(16) . . ?
C56 N3 C54 113.4(16) . . ?
C56 N3 C50 107.8(16) . . ?
C56 N3 C55 113.3(18) . . ?
C55 N3 C54 107.5(19) . . ?
C55 N3 C50 105.0(19) . . ?
N3 C54 H54A 109.3 . . ?
N3 C54 H54B 109.3 . . ?
N3 C54 C53 111.5(18) . . ?
H54A C54 H54B 108.0 . . ?
C53 C54 H54A 109.3 . . ?
C53 C54 H54B 109.3 . . ?
N3 C50 H50A 109.8 . . ?
N3 C50 H50B 109.8 . . ?
H50A C50 H50B 108.3 . . ?
C51 C50 N3 109(2) . . ?
C51 C50 H50A 109.8 . . ?
C51 C50 H50B 109.8 . . ?
N3 C56 H56A 108.2 . . ?
N3 C56 H56B 108.2 . . ?
N3 C56 C57 116.3(17) . . ?
H56A C56 H56B 107.4 . . ?
C57 C56 H56A 108.2 . . ?
C57 C56 H56B 108.2 . . ?
C50 C51 H51A 109.3 . . ?
C50 C51 H51B 109.3 . . ?
C50 C51 C52 111(2) . . ?
H51A C51 H51B 108.0 . . ?
C52 C51 H51A 109.3 . . ?
C52 C51 H51B 109.3 . . ?
C54 C53 H53A 109.2 . . ?
C54 C53 H53B 109.2 . . ?
H53A C53 H53B 107.9 . . ?
C52 C53 C54 112(2) . . ?
C52 C53 H53A 109.2 . . ?
C52 C53 H53B 109.2 . . ?
N3 C55 H55A 109.5 . . ?
N3 C55 H55B 109.5 . . ?
N3 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
H58A C58 H58B 107.5 . . ?
C57 C58 H58A 108.6 . . ?
C57 C58 H58B 108.6 . . ?
C57 C58 C59 115(2) . . ?
C59 C58 H58A 108.6 . . ?
C59 C58 H58B 108.6 . . ?
C56 C57 H57A 108.2 . . ?
C56 C57 H57B 108.2 . . ?
C58 C57 C56 116(2) . . ?
C58 C57 H57A 108.2 . . ?
C58 C57 H57B 108.2 . . ?
H57A C57 H57B 107.3 . . ?
C51 C52 H52A 109.1 . . ?
C51 C52 H52B 109.1 . . ?
C53 C52 C51 112(2) . . ?
C53 C52 H52A 109.1 . . ?
C53 C52 H52B 109.1 . . ?
H52A C52 H52B 107.9 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?

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
Mg1 O4 C9 C8 -7.3(4) . . . . ?
Mg1 O4 C9 C10 174.6(2) . . . . ?
Mg1 O2 C4 C3 -25.2(3) . . . . ?
Mg1 O2 C4 C5 156.42(15) . . . . ?
Mg1 O1 C1 C3 8.7(3) . . . . ?
Mg1 O1 C1 C2 -171.77(15) . . . . ?
Mg1 O3 C6 C8 -2.9(4) . . . . ?
Mg1 O3 C6 C7 176.50(16) . . . . ?
Mg1 O5 C11 C13 10.1(4) . . . . ?
Mg1 O5 C11 C12 -170.60(16) . . . . ?
Mg1 O6 C14 C13 -23.2(3) . . . . ?
Mg1 O6 C14 C15 155.22(16) . . . . ?
O4 C9 C8 C6 0.5(5) . . . . ?
O4 C9 C10 F19 68.0(3) . . . . ?
O4 C9 C10 F20 -47.9(4) . . . . ?
O4 C9 C10 F21 -170.5(3) . . . . ?
O2 C4 C3 C1 0.4(4) . . . . ?
O2 C4 C5 F7 79.8(3) . . . . ?
O2 C4 C5 F8 -36.7(3) . . . . ?
O2 C4 C5 F9 -160.8(3) . . . . ?
O2 C4 C5 F10 -97.1(11) . . . . ?
O2 C4 C5 F11 26.6(13) . . . . ?
O2 C4 C5 F12 150.0(12) . . . . ?
O1 C1 C3 C4 9.0(4) . . . . ?
O1 C1 C2 F1 -176.5(4) . . . . ?
O1 C1 C2 F2 -57.4(4) . . . . ?
O1 C1 C2 F3 60.2(5) . . . . ?
O1 C1 C2 F4 -15.9(15) . . . . ?
O1 C1 C2 F5 -146.2(14) . . . . ?
O1 C1 C2 F6 99.3(14) . . . . ?
O3 C6 C8 C9 5.1(5) . . . . ?
O3 C6 C7 F13 56.2(6) . . . . ?
O3 C6 C7 F14 -64.5(7) . . . . ?
O3 C6 C7 F15 172.3(7) . . . . ?
O3 C6 C7 F16 97.0(9) . . . . ?
O3 C6 C7 F17 -138.8(8) . . . . ?
O3 C6 C7 F18 -24.2(7) . . . . ?
O5 C11 C12 F22 -62.1(3) . . . . ?
O5 C11 C12 F23 55.5(3) . . . . ?
O5 C11 C12 F24 176.3(2) . . . . ?
O6 C14 C15 F25 161.8(2) . . . . ?
O6 C14 C15 F26 -81.0(3) . . . . ?
O6 C14 C15 F27 36.7(3) . . . . ?
C13 C11 C12 F22 117.3(2) . . . . ?
C13 C11 C12 F23 -125.2(2) . . . . ?
C13 C11 C12 F24 -4.3(3) . . . . ?
C13 C14 C15 F25 -19.6(3) . . . . ?
C13 C14 C15 F26 97.6(3) . . . . ?
C13 C14 C15 F27 -144.7(3) . . . . ?
C11 C13 C14 O6 2.8(4) . . . . ?
C11 C13 C14 C15 -175.5(2) . . . . ?
C3 C4 C5 F7 -98.8(3) . . . . ?
C3 C4 C5 F8 144.8(3) . . . . ?
C3 C4 C5 F9 20.6(4) . . . . ?
C3 C4 C5 F10 84.3(11) . . . . ?
C3 C4 C5 F11 -152.0(13) . . . . ?
C3 C4 C5 F12 -28.6(12) . . . . ?
C3 C1 C2 F1 3.0(4) . . . . ?
C3 C1 C2 F2 122.1(3) . . . . ?
C3 C1 C2 F3 -120.2(5) . . . . ?
C3 C1 C2 F4 163.6(14) . . . . ?
C3 C1 C2 F5 33.4(14) . . . . ?
C3 C1 C2 F6 -81.1(14) . . . . ?
C14 C13 C11 O5 4.7(4) . . . . ?
C14 C13 C11 C12 -174.5(2) . . . . ?
C8 C6 C7 F13 -124.3(6) . . . . ?
C8 C6 C7 F14 115.0(7) . . . . ?
C8 C6 C7 F15 -8.2(7) . . . . ?
C8 C6 C7 F16 -83.5(9) . . . . ?
C8 C6 C7 F17 40.7(9) . . . . ?
C8 C6 C7 F18 155.3(6) . . . . ?
C8 C9 C10 F19 -110.3(3) . . . . ?
C8 C9 C10 F20 133.7(3) . . . . ?
C8 C9 C10 F21 11.1(5) . . . . ?
C2 C1 C3 C4 -170.5(2) . . . . ?
C5 C4 C3 C1 178.8(2) . . . . ?
C7 C6 C8 C9 -174.3(3) . . . . ?
C10 C9 C8 C6 178.5(3) . . . . ?
Mg2 O9 C21 C23 -3.9(3) . . . . ?
Mg2 O9 C21 C22 177.32(14) . . . . ?
Mg2 O8 C19 C18 11.4(4) . . . . ?
Mg2 O8 C19 C20 -169.19(19) . . . . ?
Mg2 O7 C16 C18 -0.2(4) . . . . ?
Mg2 O7 C16 C17 -179.33(16) . . . . ?
Mg2 O10 C24 C23 16.4(3) . . . . ?
Mg2 O10 C24 C25 -162.18(15) . . . . ?
Mg2 O11 C26 C28 22.3(3) . . . . ?
Mg2 O11 C26 C27 -160.22(16) . . . . ?
Mg2 O12 C29 C28 -9.7(3) . . . . ?
Mg2 O12 C29 C30 171.21(16) . . . . ?
O9 C21 C23 C24 -5.6(4) . . . . ?
O9 C21 C22 F37 63.2(3) . . . . ?
O9 C21 C22 F38 -55.1(3) . . . . ?
O9 C21 C22 F39 -176.7(2) . . . . ?
O8 C19 C18 C16 0.1(5) . . . . ?
O8 C19 C20 F34 -179.8(3) . . . . ?
O8 C19 C20 F35 -59.2(4) . . . . ?
O8 C19 C20 F36 57.3(4) . . . . ?
O7 C16 C18 C19 -6.2(4) . . . . ?
O7 C16 C17 F28 -10.3(6) . . . . ?
O7 C16 C17 F29 -118.1(6) . . . . ?
O7 C16 C17 F30 125.1(9) . . . . ?
O7 C16 C17 F31 4.0(13) . . . . ?
O7 C16 C17 F32 -142.7(18) . . . . ?
O7 C16 C17 F33 98.8(10) . . . . ?
O10 C24 C23 C21 -1.4(4) . . . . ?
O10 C24 C25 F40 95.7(2) . . . . ?
O10 C24 C25 F41 -24.6(3) . . . . ?
O10 C24 C25 F42 -145.8(2) . . . . ?
O11 C26 C27 F43 168.1(2) . . . . ?
O11 C26 C27 F44 43.2(3) . . . . ?
O11 C26 C27 F45 -74.2(3) . . . . ?
O12 C29 C30 F46 172.0(2) . . . . ?
O12 C29 C30 F47 52.4(3) . . . . ?
O12 C29 C30 F48 -66.6(3) . . . . ?
C28 C29 C30 F46 -7.2(3) . . . . ?
C28 C29 C30 F47 -126.8(2) . . . . ?
C28 C29 C30 F48 114.2(3) . . . . ?
C28 C26 C27 F43 -14.2(3) . . . . ?
C28 C26 C27 F44 -139.0(2) . . . . ?
C28 C26 C27 F45 103.5(2) . . . . ?
C23 C21 C22 F37 -115.7(2) . . . . ?
C23 C21 C22 F38 125.9(2) . . . . ?
C23 C21 C22 F39 4.3(3) . . . . ?
C23 C24 C25 F40 -83.1(3) . . . . ?
C23 C24 C25 F41 156.6(2) . . . . ?
C23 C24 C25 F42 35.4(3) . . . . ?
C29 C28 C26 O11 1.0(4) . . . . ?
C29 C28 C26 C27 -176.4(2) . . . . ?
C26 C28 C29 O12 -8.2(4) . . . . ?
C26 C28 C29 C30 170.8(2) . . . . ?
C22 C21 C23 C24 173.2(2) . . . . ?
C18 C16 C17 F28 170.5(5) . . . . ?
C18 C16 C17 F29 62.7(6) . . . . ?
C18 C16 C17 F30 -54.2(9) . . . . ?
C18 C16 C17 F31 -175.2(13) . . . . ?
C18 C16 C17 F32 38.1(18) . . . . ?
C18 C16 C17 F33 -80.4(10) . . . . ?
C18 C19 C20 F34 -0.4(5) . . . . ?
C18 C19 C20 F35 120.2(3) . . . . ?
C18 C19 C20 F36 -123.3(3) . . . . ?
C25 C24 C23 C21 177.2(2) . . . . ?
C17 C16 C18 C19 172.9(2) . . . . ?
C20 C19 C18 C16 -179.3(3) . . . . ?
C36 N1 C31 C32 172.5(2) . . . . ?
C36 N1 C35 C34 -170.3(2) . . . . ?
C36 C37 C38 C39 173.6(3) . . . . ?
C40 N1 C36 C37 49.9(3) . . . . ?
C40 N1 C31 C32 -68.0(3) . . . . ?
C40 N1 C35 C34 68.4(3) . . . . ?
C31 N1 C36 C37 170.2(2) . . . . ?
C31 N1 C35 C34 -54.2(3) . . . . ?
C31 C32 C33 C34 54.0(4) . . . . ?
C33 C32 C31 N1 -55.8(4) . . . . ?
C33 C34 C35 N1 55.7(4) . . . . ?
C35 N1 C36 C37 -72.1(3) . . . . ?
C35 N1 C31 C32 54.6(3) . . . . ?
C35 C34 C33 C32 -54.4(5) . . . . ?
C38 C37 C36 N1 173.1(3) . . . . ?
N2 C46 C47 C48 179.4(3) . . . . ?
N2 C45 C44 C43 54.6(4) . . . . ?
C43 C42 C41 N2 -57.1(3) . . . . ?
C42 C43 C44 C45 -56.0(4) . . . . ?
C46 N2 C41 C42 176.1(2) . . . . ?
C46 N2 C45 C44 -174.7(3) . . . . ?
C41 N2 C46 C47 -64.2(3) . . . . ?
C41 N2 C45 C44 -53.3(3) . . . . ?
C3AA N2 C46 C47 177.6(3) . . . . ?
C3AA N2 C41 C42 -67.7(3) . . . . ?
C3AA N2 C45 C44 68.0(3) . . . . ?
C45 N2 C46 C47 57.7(3) . . . . ?
C45 N2 C41 C42 54.1(3) . . . . ?
C44 C43 C42 C41 58.1(3) . . . . ?
C49 C48 C47 C46 -67.5(4) . . . . ?
N3 C54 C53 C52 -54(3) . . . . ?
N3 C50 C51 C52 58(3) . . . . ?
N3 C56 C57 C58 178(2) . . . . ?
C54 N3 C50 C51 -59(2) . . . . ?
C54 N3 C56 C57 -70(2) . . . . ?
C54 C53 C52 C51 52(3) . . . . ?
C50 N3 C54 C53 56(2) . . . . ?
C50 N3 C56 C57 168.8(17) . . . . ?
C50 C51 C52 C53 -56(3) . . . . ?
C56 N3 C54 C53 -64(2) . . . . ?
C56 N3 C50 C51 65(2) . . . . ?
C55 N3 C54 C53 170(2) . . . . ?
C55 N3 C50 C51 -174(2) . . . . ?
C55 N3 C56 C57 53(2) . . . . ?
C59 C58 C57 C56 -176(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_kcl-40_pl
_database_code_depnum_ccdc_archive 'CCDC 1856168'
_audit_update_record             
;
2018-10-31 deposited with the CCDC.
2018-12-11 downloaded from the CCDC.
;
_audit_creation_date             2018-07-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H3 F18 Mg O6, C8 H15 N2'
_chemical_formula_sum            'C23 H18 F18 Mg N2 O6'
_chemical_formula_weight         784.70
_chemical_melting_point          ?
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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0058(8)
_cell_length_b                   17.6783(15)
_cell_length_c                   20.1473(17)
_cell_angle_alpha                74.180(2)
_cell_angle_beta                 86.894(2)
_cell_angle_gamma                89.008(2)
_cell_volume                     3081.6(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.96
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.950
_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1156 before and 0.0532 after correction. The Ratio of minimum to maximum transmission is 0.9295. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.249
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.055
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            77620
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.257
_diffrn_reflns_theta_min         2.265
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture, CMOS detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7954
_reflns_number_total             11140
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'APEX3 (Bruker AXS, 2016)'
_computing_data_collection       'APEX3 (Bruker AXS, 2016)'
_computing_data_reduction        'APEX3 (Bruker AXS, 2016)'
_computing_molecular_graphics    'Diamond v4 (Brandenburg, 2012)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_refine_diff_density_max         0.907
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     968
_refine_ls_number_reflns         11140
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0538
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0418P)²+5.8115P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1239
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C47) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(F13) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F15) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F4) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(F2) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(F6) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(F14) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F5) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(F1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F3) \\sim Ueq: with sigma of 0.004 and sigma for terminal atoms of 0.01
3. Rigid body (RIGU) restrains
 C47, C46, C45, C44, C43
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F10, F11, F12, F13, F14, F15
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F1, F2, F3, F4, F5, F6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: F10(0.859) F11(0.859) F12(0.859) F1(0.679) F2(0.679) F3(0.679)
 F4(0.321) F5(0.321) F6(0.321) F13(0.141) F14(0.141) F15(0.141) C45(0.835)
 H45A(0.835) H45B(0.835) H44C(0.835) H44D(0.835) H44A(0.165) H44B(0.165)
 H46D(0.835) H46E(0.835) H46F(0.835) H46A(0.165) H46B(0.165) H46C(0.165)
 C47(0.165) H47A(0.165) H47B(0.165)
5.a Secondary CH2 refined with riding coordinates:
 C43(H43A,H43B), C45(H45A,H45B), C44(H44C,H44D), C44(H44A,H44B), C47(H47A,
 H47B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B)
5.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C13(H13), C3(H3), C23(H23), C18(H18), C28(H28), C39(H39), C40(H40),
 C41(H41), C31(H31), C32(H32), C33(H33)
5.c Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C), C46(H46D,H46E,H46F), C46(H46A,H46B,H46C), C34(H34A,H34B,
 H34C), C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.56506(11) 0.19683(6) 0.19557(5) 0.0169(2) Uani 1 1 d . . . . .
F7 F 0.7073(2) 0.34971(10) 0.33433(9) 0.0281(4) Uani 1 1 d . . . . .
F8 F 0.9398(2) 0.32123(12) 0.33287(11) 0.0368(5) Uani 1 1 d . . . . .
F22 F 0.1972(2) 0.36952(12) 0.23113(10) 0.0374(5) Uani 1 1 d . . . . .
F9 F 0.8470(2) 0.40055(10) 0.24396(10) 0.0347(5) Uani 1 1 d . . . . .
F23 F 0.2491(2) 0.46450(11) 0.14141(10) 0.0362(5) Uani 1 1 d . . . . .
F19 F 0.6950(2) 0.47281(11) 0.01137(11) 0.0400(5) Uani 1 1 d . . . . .
F24 F 0.1310(2) 0.36380(13) 0.13241(11) 0.0426(5) Uani 1 1 d . . . . .
F16 F 0.5171(3) 0.03437(13) 0.05545(11) 0.0486(6) Uani 1 1 d . . . . .
F20 F 0.8629(2) 0.39143(14) 0.05485(12) 0.0564(7) Uani 1 1 d . . . . .
F21 F 0.7342(3) 0.37097(13) -0.02414(11) 0.0573(7) Uani 1 1 d . . . . .
F10 F 0.2680(3) -0.05491(16) 0.35447(12) 0.0416(7) Uani 0.859 1 d . U P A 1
F17 F 0.2878(3) 0.05681(18) 0.06969(13) 0.0693(8) Uani 1 1 d . . . . .
F11 F 0.4505(4) -0.0135(2) 0.39836(17) 0.0491(10) Uani 0.859 1 d . U P A 1
F18 F 0.3817(3) -0.05413(14) 0.12398(12) 0.0663(8) Uani 1 1 d . . . . .
F12 F 0.2527(4) 0.05453(16) 0.37888(14) 0.0497(8) Uani 0.859 1 d . U P A 1
F1 F 1.1482(4) 0.1403(3) 0.2245(3) 0.0664(15) Uani 0.679 1 d . U P B 1
F2 F 1.0168(4) 0.0606(2) 0.1878(3) 0.0611(11) Uani 0.679 1 d . U P B 1
F3 F 1.0736(5) 0.1714(3) 0.1250(2) 0.0855(15) Uani 0.679 1 d . U P B 1
O3 O 0.4627(2) 0.11836(11) 0.27902(10) 0.0171(5) Uani 1 1 d . . . . .
O1 O 0.7707(2) 0.14247(11) 0.19700(10) 0.0188(5) Uani 1 1 d . . . . .
O4 O 0.4887(2) 0.12818(12) 0.13886(10) 0.0206(5) Uani 1 1 d . . . . .
O5 O 0.6516(2) 0.27713(12) 0.10796(10) 0.0211(5) Uani 1 1 d . . . . .
O6 O 0.3871(2) 0.27326(12) 0.18690(10) 0.0195(5) Uani 1 1 d . . . . .
O2 O 0.6521(2) 0.25644(12) 0.25813(10) 0.0198(5) Uani 1 1 d . . . . .
F4 F 1.0375(8) 0.0531(4) 0.2355(4) 0.0389(18) Uani 0.321 1 d . U P B 2
F5 F 1.0185(9) 0.1098(6) 0.1324(5) 0.054(2) Uani 0.321 1 d . U P B 2
F6 F 1.1450(10) 0.1605(5) 0.1874(4) 0.033(2) Uani 0.321 1 d . U P B 2
F13 F 0.400(2) 0.0187(12) 0.4008(11) 0.039(5) Uani 0.141 1 d . U P A -1
F14 F 0.382(3) -0.0714(10) 0.3618(9) 0.054(5) Uani 0.141 1 d . U P A -1
F15 F 0.210(3) 0.0138(17) 0.3591(12) 0.080(7) Uani 0.141 1 d . U P A -1
C14 C 0.3850(3) 0.34389(17) 0.15299(15) 0.0169(7) Uani 1 1 d . . . . .
C6 C 0.4097(3) 0.05257(17) 0.28171(16) 0.0174(7) Uani 1 1 d . . . . .
C4 C 0.7871(3) 0.26692(17) 0.26428(15) 0.0186(7) Uani 1 1 d . . . . .
C8 C 0.4014(3) 0.01745(18) 0.22797(16) 0.0202(7) Uani 1 1 d . . . . .
H8 H 0.3708 -0.0358 0.2377 0.024 Uiso 1 1 calc R . . . .
C5 C 0.8207(4) 0.33488(18) 0.29424(16) 0.0234(7) Uani 1 1 d . . . . .
C15 C 0.2399(4) 0.38668(19) 0.16453(16) 0.0237(7) Uani 1 1 d . . . . .
C1 C 0.8888(3) 0.16810(17) 0.21222(16) 0.0199(7) Uani 1 1 d . . . . .
C11 C 0.6174(3) 0.34836(18) 0.08658(15) 0.0186(7) Uani 1 1 d . . . . .
C9 C 0.4376(3) 0.05951(18) 0.16066(16) 0.0211(7) Uani 1 1 d . . . . .
C13 C 0.4922(3) 0.38584(18) 0.10587(15) 0.0208(7) Uani 1 1 d . . . . .
H13 H 0.4798 0.4408 0.0866 0.025 Uiso 1 1 calc R . . . .
C3 C 0.9077(3) 0.22658(17) 0.24479(17) 0.0214(7) Uani 1 1 d . . . . .
H3 H 1.0052 0.2393 0.2540 0.026 Uiso 1 1 calc R . . . .
C12 C 0.7278(4) 0.39620(19) 0.03224(17) 0.0259(8) Uani 1 1 d . . . . .
C7 C 0.3448(4) 0.00785(19) 0.35274(17) 0.0239(7) Uani 1 1 d . . . . .
C10 C 0.4058(4) 0.0226(2) 0.10266(19) 0.0346(9) Uani 1 1 d . . . . .
C2 C 1.0304(4) 0.1299(2) 0.1904(2) 0.0302(8) Uani 1 1 d . . . . .
Mg2 Mg 0.60735(11) 0.73802(6) 0.31401(5) 0.0181(2) Uani 1 1 d . . . . .
F40 F 0.7366(2) 1.01844(10) 0.33165(10) 0.0330(5) Uani 1 1 d . . . . .
F25 F 0.9591(2) 0.48121(10) 0.35669(11) 0.0332(5) Uani 1 1 d . . . . .
F31 F 0.1045(2) 0.75716(11) 0.24963(10) 0.0329(5) Uani 1 1 d . . . . .
F34 F 0.4506(2) 0.60926(12) 0.54185(9) 0.0342(5) Uani 1 1 d . . . . .
F32 F 0.0248(2) 0.79638(12) 0.33643(10) 0.0354(5) Uani 1 1 d . . . . .
F35 F 0.2182(2) 0.61962(12) 0.52600(10) 0.0393(5) Uani 1 1 d . . . . .
F41 F 0.7409(3) 0.92309(11) 0.42381(10) 0.0404(5) Uani 1 1 d . . . . .
F33 F 0.1568(2) 0.87253(11) 0.25420(11) 0.0394(5) Uani 1 1 d . . . . .
F36 F 0.3497(3) 0.53878(11) 0.48557(10) 0.0428(6) Uani 1 1 d . . . . .
F42 F 0.9364(2) 0.95180(13) 0.35727(13) 0.0498(6) Uani 1 1 d . . . . .
F37 F 0.6957(3) 0.89153(14) 0.08604(10) 0.0498(6) Uani 1 1 d . . . . .
F26 F 0.9808(2) 0.56044(14) 0.41845(12) 0.0523(6) Uani 1 1 d . . . . .
F27 F 1.0572(2) 0.59373(12) 0.31280(13) 0.0537(7) Uani 1 1 d . . . . .
F38 F 0.9124(3) 0.84848(16) 0.11334(11) 0.0554(7) Uani 1 1 d . . . . .
F28 F 0.5006(3) 0.46322(14) 0.26164(16) 0.0691(8) Uani 1 1 d . . . . .
F39 F 0.8527(4) 0.96817(15) 0.10872(12) 0.0785(10) Uani 1 1 d . . . . .
F29 F 0.3570(3) 0.56193(14) 0.22811(17) 0.0846(11) Uani 1 1 d . . . . .
F30 F 0.3503(3) 0.49952(17) 0.33207(18) 0.0836(9) Uani 1 1 d . . . . .
O7 O 0.7901(2) 0.66513(12) 0.33416(11) 0.0202(5) Uani 1 1 d . . . . .
O9 O 0.4015(2) 0.79153(12) 0.29587(10) 0.0205(5) Uani 1 1 d . . . . .
O11 O 0.6941(2) 0.79958(12) 0.21961(11) 0.0221(5) Uani 1 1 d . . . . .
O12 O 0.6895(2) 0.82584(12) 0.35118(10) 0.0197(5) Uani 1 1 d . . . . .
O10 O 0.5193(2) 0.68399(12) 0.41155(10) 0.0210(5) Uani 1 1 d . . . . .
O8 O 0.5189(2) 0.65132(12) 0.27828(11) 0.0235(5) Uani 1 1 d . . . . .
C16 C 0.7985(3) 0.59405(17) 0.33481(15) 0.0188(7) Uani 1 1 d . . . . .
C21 C 0.2828(3) 0.76565(17) 0.32849(16) 0.0176(7) Uani 1 1 d . . . . .
C24 C 0.3843(3) 0.67281(17) 0.42824(15) 0.0184(7) Uani 1 1 d . . . . .
C29 C 0.7438(3) 0.89009(18) 0.31636(16) 0.0206(7) Uani 1 1 d . . . . .
C23 C 0.2641(3) 0.70901(17) 0.39176(16) 0.0201(7) Uani 1 1 d . . . . .
H23 H 0.1662 0.6948 0.4105 0.024 Uiso 1 1 calc R . . . .
C22 C 0.1411(3) 0.79879(18) 0.29229(16) 0.0217(7) Uani 1 1 d . . . . .
C19 C 0.5588(4) 0.58069(18) 0.29122(17) 0.0240(7) Uani 1 1 d . . . . .
C18 C 0.6910(4) 0.54802(18) 0.31807(17) 0.0241(7) Uani 1 1 d . . . . .
H18 H 0.7083 0.4933 0.3251 0.029 Uiso 1 1 calc R . . . .
C26 C 0.7500(3) 0.86684(18) 0.20343(16) 0.0226(7) Uani 1 1 d . . . . .
C25 C 0.3502(4) 0.61019(19) 0.49584(16) 0.0235(7) Uani 1 1 d . . . . .
C17 C 0.9497(4) 0.55691(18) 0.35525(17) 0.0241(7) Uani 1 1 d . . . . .
C30 C 0.7896(4) 0.94621(18) 0.35761(18) 0.0269(8) Uani 1 1 d . . . . .
C28 C 0.7720(4) 0.91537(18) 0.24549(17) 0.0256(8) Uani 1 1 d . . . . .
H28 H 0.8074 0.9673 0.2253 0.031 Uiso 1 1 calc R . . . .
C27 C 0.8040(4) 0.8949(2) 0.12755(18) 0.0370(9) Uani 1 1 d . . . . .
C20 C 0.4444(5) 0.5267(2) 0.2754(2) 0.0417(10) Uani 1 1 d . . . . .
N4 N 0.2934(3) 0.80309(16) 0.03238(14) 0.0302(7) Uani 1 1 d . . . . .
N3 N 0.4940(3) 0.74974(17) 0.07688(14) 0.0314(7) Uani 1 1 d . . . . .
C39 C 0.4333(4) 0.78675(19) 0.01864(17) 0.0299(8) Uani 1 1 d . . . . .
H39 H 0.4823 0.7995 -0.0259 0.036 Uiso 1 1 calc R . . . .
C40 C 0.2627(4) 0.7751(2) 0.10218(17) 0.0352(9) Uani 1 1 d . . . . .
H40 H 0.1703 0.7786 0.1262 0.042 Uiso 1 1 calc R . . . .
C41 C 0.3875(5) 0.7417(2) 0.13005(18) 0.0377(9) Uani 1 1 d . . . . .
H41 H 0.4003 0.7172 0.1776 0.045 Uiso 1 1 calc R . . . .
C42 C 0.1873(5) 0.8422(3) -0.01839(19) 0.0494(11) Uani 1 1 d . . . . .
H42A H 0.2381 0.8587 -0.0643 0.074 Uiso 1 1 calc GR . . . .
H42B H 0.1457 0.8885 -0.0060 0.074 Uiso 1 1 calc GR . . . .
H42C H 0.1069 0.8058 -0.0189 0.074 Uiso 1 1 calc GR . . . .
C43 C 0.6483(5) 0.7212(3) 0.0825(2) 0.0481(11) Uani 1 1 d . U . . .
H43A H 0.6827 0.7228 0.1279 0.058 Uiso 1 1 calc R . . . .
H43B H 0.7115 0.7576 0.0464 0.058 Uiso 1 1 calc R . . . .
C45 C 0.8542(6) 0.6205(4) 0.0715(3) 0.0658(16) Uani 0.835 1 d . U P C 2
H45A H 0.8709 0.5706 0.0588 0.079 Uiso 0.835 1 calc R . P C 2
H45B H 0.9061 0.6631 0.0360 0.079 Uiso 0.835 1 calc R . P C 2
C44 C 0.6706(7) 0.6402(4) 0.0753(4) 0.095(2) Uani 1 1 d . U . . .
H44C H 0.6259 0.6357 0.0327 0.114 Uiso 0.835 1 calc R . P C 2
H44D H 0.6211 0.6018 0.1152 0.114 Uiso 0.835 1 calc R . P C 2
H44A H 0.7106 0.6464 0.0273 0.114 Uiso 0.165 1 calc R . P C 1
H44B H 0.5699 0.6175 0.0781 0.114 Uiso 0.165 1 calc R . P C 1
C46 C 0.9119(7) 0.6140(4) 0.1382(3) 0.0976(19) Uani 1 1 d . U . . .
H46D H 1.0145 0.5945 0.1387 0.146 Uiso 0.835 1 calc GR . P C 2
H46E H 0.8506 0.5773 0.1740 0.146 Uiso 0.835 1 calc GR . P C 2
H46F H 0.9099 0.6658 0.1472 0.146 Uiso 0.835 1 calc GR . P C 2
H46A H 0.9928 0.5753 0.1445 0.146 Uiso 0.165 1 calc GR . P C 1
H46B H 0.8940 0.6306 0.1805 0.146 Uiso 0.165 1 calc GR . P C 1
H46C H 0.9395 0.6598 0.0998 0.146 Uiso 0.165 1 calc GR . P C 1
C47 C 0.766(3) 0.5760(15) 0.1216(13) 0.043(4) Uani 0.165 1 d . U P C 1
H47A H 0.7928 0.5351 0.0978 0.052 Uiso 0.165 1 calc R . P C 1
H47B H 0.7089 0.5507 0.1652 0.052 Uiso 0.165 1 calc R . P C 1
N1 N 0.5839(3) 0.78397(15) 0.56972(13) 0.0228(6) Uani 1 1 d . . . D -2
N2 N 0.7420(3) 0.70274(16) 0.54314(13) 0.0243(6) Uani 1 1 d . . . D -2
C31 C 0.6520(4) 0.76230(19) 0.51762(16) 0.0228(7) Uani 1 1 d . . . D -2
H31 H 0.6383 0.7857 0.4700 0.027 Uiso 1 1 calc R . . D -2
C32 C 0.7315(4) 0.6859(2) 0.61391(16) 0.0281(8) Uani 1 1 d . . . D -2
H32 H 0.7845 0.6461 0.6453 0.034 Uiso 1 1 calc R . . D -2
C33 C 0.6323(4) 0.7364(2) 0.63032(16) 0.0284(8) Uani 1 1 d . . . D -2
H33 H 0.6014 0.7386 0.6756 0.034 Uiso 1 1 calc R . . D -2
C35 C 0.4683(4) 0.84503(19) 0.56325(17) 0.0272(8) Uani 1 1 d . . . D -2
H35A H 0.5065 0.8946 0.5313 0.033 Uiso 1 1 calc R . . D -2
H35B H 0.4462 0.8546 0.6090 0.033 Uiso 1 1 calc R . . D -2
C36 C 0.3272(4) 0.82264(19) 0.53686(17) 0.0263(8) Uani 1 1 d . . . D -2
H36A H 0.2999 0.7683 0.5631 0.032 Uiso 1 1 calc R . . D -2
H36B H 0.3446 0.8236 0.4877 0.032 Uiso 1 1 calc R . . D -2
C37 C 0.1989(4) 0.8775(2) 0.54346(18) 0.0322(8) Uani 1 1 d . . . D -2
H37A H 0.1842 0.8782 0.5923 0.039 Uiso 1 1 calc R . . D -2
H37B H 0.2248 0.9315 0.5158 0.039 Uiso 1 1 calc R . . D -2
C34 C 0.8316(4) 0.6594(2) 0.50258(18) 0.0348(9) Uani 1 1 d . . . D -2
H34A H 0.7847 0.6087 0.5065 0.052 Uiso 1 1 calc GR . . D -2
H34B H 0.9316 0.6507 0.5201 0.052 Uiso 1 1 calc GR . . D -2
H34C H 0.8383 0.6900 0.4540 0.052 Uiso 1 1 calc GR . . D -2
C38 C 0.0547(4) 0.8535(3) 0.5195(2) 0.0485(11) Uani 1 1 d . . . D -2
H38A H 0.0676 0.8541 0.4708 0.073 Uiso 1 1 calc GR . . D -2
H38B H -0.0243 0.8905 0.5250 0.073 Uiso 1 1 calc GR . . D -2
H38C H 0.0275 0.8004 0.5473 0.073 Uiso 1 1 calc GR . . D -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
Mg1 O3 2.051(2) . ?
Mg1 O1 2.070(2) . ?
Mg1 O4 2.030(2) . ?
Mg1 O5 2.064(2) . ?
Mg1 O6 2.062(2) . ?
Mg1 O2 2.043(2) . ?
F7 C5 1.334(4) . ?
F8 C5 1.340(4) . ?
F22 C15 1.329(4) . ?
F9 C5 1.332(4) . ?
F23 C15 1.329(4) . ?
F19 C12 1.337(4) . ?
F24 C15 1.330(4) . ?
F16 C10 1.323(4) . ?
F20 C12 1.315(4) . ?
F21 C12 1.327(4) . ?
F10 F14 1.07(2) . ?
F10 F15 1.34(3) . ?
F10 C7 1.309(4) . ?
F17 C10 1.331(5) . ?
F11 F13 0.73(2) . ?
F11 F14 1.566(19) . ?
F11 C7 1.337(5) . ?
F18 C10 1.325(4) . ?
F12 F13 1.49(2) . ?
F12 F15 1.00(3) . ?
F12 C7 1.346(4) . ?
F1 C2 1.336(5) . ?
F2 C2 1.248(4) . ?
F3 C2 1.361(5) . ?
O3 C6 1.251(3) . ?
O1 C1 1.248(4) . ?
O4 C9 1.259(4) . ?
O5 C11 1.253(4) . ?
O6 C14 1.250(3) . ?
O2 C4 1.251(4) . ?
F4 C2 1.416(8) . ?
F5 C2 1.320(8) . ?
F6 C2 1.164(9) . ?
F13 C7 1.17(2) . ?
F14 C7 1.400(17) . ?
F15 C7 1.22(2) . ?
C14 C15 1.537(4) . ?
C14 C13 1.387(4) . ?
C6 C8 1.393(4) . ?
C6 C7 1.524(4) . ?
C4 C5 1.525(4) . ?
C4 C3 1.387(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.382(4) . ?
C1 C3 1.384(4) . ?
C1 C2 1.532(4) . ?
C11 C13 1.389(4) . ?
C11 C12 1.519(4) . ?
C9 C10 1.527(5) . ?
C13 H13 0.9500 . ?
C3 H3 0.9500 . ?
Mg2 O7 2.061(2) . ?
Mg2 O9 2.071(2) . ?
Mg2 O11 2.038(2) . ?
Mg2 O12 2.062(2) . ?
Mg2 O10 2.058(2) . ?
Mg2 O8 2.051(2) . ?
F40 C30 1.332(4) . ?
F25 C17 1.332(4) . ?
F31 C22 1.331(4) . ?
F34 C25 1.326(4) . ?
F32 C22 1.330(4) . ?
F35 C25 1.335(4) . ?
F41 C30 1.336(4) . ?
F33 C22 1.326(4) . ?
F36 C25 1.334(4) . ?
F42 C30 1.326(4) . ?
F37 C27 1.331(4) . ?
F26 C17 1.337(4) . ?
F27 C17 1.312(4) . ?
F38 C27 1.334(4) . ?
F28 C20 1.314(4) . ?
F39 C27 1.321(4) . ?
F29 C20 1.287(4) . ?
F30 C20 1.364(5) . ?
O7 C16 1.254(3) . ?
O9 C21 1.249(4) . ?
O11 C26 1.251(4) . ?
O12 C29 1.252(4) . ?
O10 C24 1.248(4) . ?
O8 C19 1.254(4) . ?
C16 C18 1.387(4) . ?
C16 C17 1.529(4) . ?
C21 C23 1.394(4) . ?
C21 C22 1.532(4) . ?
C24 C23 1.388(4) . ?
C24 C25 1.523(4) . ?
C29 C30 1.532(4) . ?
C29 C28 1.386(4) . ?
C23 H23 0.9500 . ?
C19 C18 1.385(4) . ?
C19 C20 1.520(5) . ?
C18 H18 0.9500 . ?
C26 C28 1.383(5) . ?
C26 C27 1.528(5) . ?
C28 H28 0.9500 . ?
N4 C39 1.319(5) . ?
N4 C40 1.372(4) . ?
N4 C42 1.461(5) . ?
N3 C39 1.320(4) . ?
N3 C41 1.378(5) . ?
N3 C43 1.469(5) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C40 C41 1.338(5) . ?
C41 H41 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.487(6) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C44 1.686(8) . ?
C45 C46 1.440(8) . ?
C44 H44C 0.9900 . ?
C44 H44D 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C47 1.54(2) . ?
C46 H46D 0.9800 . ?
C46 H46E 0.9800 . ?
C46 H46F 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C46 C47 1.58(3) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
N1 C31 1.329(4) . ?
N1 C33 1.369(4) . ?
N1 C35 1.471(4) . ?
N2 C31 1.323(4) . ?
N2 C32 1.373(4) . ?
N2 C34 1.467(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.343(5) . ?
C33 H33 0.9500 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.504(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.520(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.516(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?

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
O3 Mg1 O1 98.66(9) . . ?
O3 Mg1 O5 175.34(10) . . ?
O3 Mg1 O6 91.70(9) . . ?
O4 Mg1 O3 85.83(9) . . ?
O4 Mg1 O1 89.91(9) . . ?
O4 Mg1 O5 91.58(9) . . ?
O4 Mg1 O6 97.93(9) . . ?
O4 Mg1 O2 174.45(10) . . ?
O5 Mg1 O1 85.19(9) . . ?
O6 Mg1 O1 167.46(9) . . ?
O6 Mg1 O5 84.82(9) . . ?
O2 Mg1 O3 91.18(9) . . ?
O2 Mg1 O1 85.91(9) . . ?
O2 Mg1 O5 91.71(9) . . ?
O2 Mg1 O6 86.82(9) . . ?
F14 F10 F15 124.5(15) . . ?
F14 F10 C7 71.3(9) . . ?
C7 F10 F15 54.9(11) . . ?
F13 F11 F14 113(2) . . ?
F13 F11 C7 61.0(17) . . ?
C7 F11 F14 57.0(7) . . ?
F15 F12 F13 101.5(16) . . ?
F15 F12 C7 60.6(14) . . ?
C7 F12 F13 48.4(8) . . ?
C6 O3 Mg1 127.86(19) . . ?
C1 O1 Mg1 125.37(19) . . ?
C9 O4 Mg1 127.5(2) . . ?
C11 O5 Mg1 126.98(19) . . ?
C14 O6 Mg1 126.97(19) . . ?
C4 O2 Mg1 126.41(19) . . ?
F11 F13 F12 143(2) . . ?
F11 F13 C7 86(2) . . ?
C7 F13 F12 59.2(10) . . ?
F10 F14 F11 106.9(13) . . ?
F10 F14 C7 62.3(10) . . ?
C7 F14 F11 53.2(6) . . ?
F12 F15 F10 129(2) . . ?
F12 F15 C7 73.7(16) . . ?
C7 F15 F10 61.3(12) . . ?
O6 C14 C15 113.6(3) . . ?
O6 C14 C13 128.6(3) . . ?
C13 C14 C15 117.8(3) . . ?
O3 C6 C8 127.8(3) . . ?
O3 C6 C7 114.5(3) . . ?
C8 C6 C7 117.7(3) . . ?
O2 C4 C5 114.9(3) . . ?
O2 C4 C3 127.9(3) . . ?
C3 C4 C5 117.1(3) . . ?
C6 C8 H8 119.8 . . ?
C9 C8 C6 120.4(3) . . ?
C9 C8 H8 119.8 . . ?
F7 C5 F8 106.7(3) . . ?
F7 C5 C4 112.0(3) . . ?
F8 C5 C4 112.7(3) . . ?
F9 C5 F7 107.2(2) . . ?
F9 C5 F8 107.3(3) . . ?
F9 C5 C4 110.7(3) . . ?
F22 C15 F23 107.3(3) . . ?
F22 C15 F24 106.9(3) . . ?
F22 C15 C14 111.4(2) . . ?
F23 C15 F24 107.5(3) . . ?
F23 C15 C14 113.6(3) . . ?
F24 C15 C14 109.9(3) . . ?
O1 C1 C3 128.6(3) . . ?
O1 C1 C2 114.7(3) . . ?
C3 C1 C2 116.7(3) . . ?
O5 C11 C13 127.6(3) . . ?
O5 C11 C12 113.8(3) . . ?
C13 C11 C12 118.7(3) . . ?
O4 C9 C8 128.4(3) . . ?
O4 C9 C10 113.1(3) . . ?
C8 C9 C10 118.4(3) . . ?
C14 C13 C11 120.7(3) . . ?
C14 C13 H13 119.6 . . ?
C11 C13 H13 119.6 . . ?
C4 C3 H3 119.4 . . ?
C1 C3 C4 121.2(3) . . ?
C1 C3 H3 119.4 . . ?
F19 C12 C11 114.0(3) . . ?
F20 C12 F19 106.3(3) . . ?
F20 C12 F21 107.4(3) . . ?
F20 C12 C11 111.7(3) . . ?
F21 C12 F19 106.1(3) . . ?
F21 C12 C11 111.0(3) . . ?
F10 C7 F11 107.8(3) . . ?
F10 C7 F12 106.2(3) . . ?
F10 C7 F14 46.4(9) . . ?
F10 C7 C6 115.4(3) . . ?
F11 C7 F12 104.8(3) . . ?
F11 C7 F14 69.8(9) . . ?
F11 C7 C6 111.5(3) . . ?
F12 C7 F14 141.4(8) . . ?
F12 C7 C6 110.4(3) . . ?
F13 C7 F10 124.0(10) . . ?
F13 C7 F11 33.2(10) . . ?
F13 C7 F12 72.4(11) . . ?
F13 C7 F14 99.6(13) . . ?
F13 C7 F15 109.7(16) . . ?
F13 C7 C6 117.0(10) . . ?
F14 C7 C6 106.8(7) . . ?
F15 C7 F10 63.8(14) . . ?
F15 C7 F11 132.8(11) . . ?
F15 C7 F12 45.7(14) . . ?
F15 C7 F14 109.0(16) . . ?
F15 C7 C6 113.5(11) . . ?
F16 C10 F17 105.7(3) . . ?
F16 C10 F18 107.3(3) . . ?
F16 C10 C9 111.2(3) . . ?
F17 C10 C9 110.1(3) . . ?
F18 C10 F17 108.3(3) . . ?
F18 C10 C9 113.8(3) . . ?
F1 C2 F3 100.6(4) . . ?
F1 C2 C1 112.8(3) . . ?
F2 C2 F1 113.0(4) . . ?
F2 C2 F3 105.4(4) . . ?
F2 C2 C1 115.5(3) . . ?
F3 C2 C1 108.0(3) . . ?
F4 C2 C1 106.7(4) . . ?
F5 C2 F4 97.6(6) . . ?
F5 C2 C1 113.0(4) . . ?
F6 C2 F4 109.1(6) . . ?
F6 C2 F5 107.8(6) . . ?
F6 C2 C1 120.1(5) . . ?
O7 Mg2 O9 169.02(10) . . ?
O7 Mg2 O12 96.21(9) . . ?
O11 Mg2 O7 93.27(9) . . ?
O11 Mg2 O9 92.30(9) . . ?
O11 Mg2 O12 86.58(9) . . ?
O11 Mg2 O10 175.50(10) . . ?
O11 Mg2 O8 94.45(9) . . ?
O12 Mg2 O9 93.57(9) . . ?
O10 Mg2 O7 88.97(9) . . ?
O10 Mg2 O9 86.16(9) . . ?
O10 Mg2 O12 89.29(9) . . ?
O8 Mg2 O7 85.28(9) . . ?
O8 Mg2 O9 84.85(9) . . ?
O8 Mg2 O12 178.15(10) . . ?
O8 Mg2 O10 89.63(9) . . ?
C16 O7 Mg2 127.4(2) . . ?
C21 O9 Mg2 124.77(19) . . ?
C26 O11 Mg2 127.6(2) . . ?
C29 O12 Mg2 127.0(2) . . ?
C24 O10 Mg2 125.7(2) . . ?
C19 O8 Mg2 127.3(2) . . ?
O7 C16 C18 128.2(3) . . ?
O7 C16 C17 113.4(3) . . ?
C18 C16 C17 118.4(3) . . ?
O9 C21 C23 128.3(3) . . ?
O9 C21 C22 115.0(3) . . ?
C23 C21 C22 116.7(3) . . ?
O10 C24 C23 127.7(3) . . ?
O10 C24 C25 115.0(3) . . ?
C23 C24 C25 117.3(3) . . ?
O12 C29 C30 115.8(3) . . ?
O12 C29 C28 128.0(3) . . ?
C28 C29 C30 116.2(3) . . ?
C21 C23 H23 119.0 . . ?
C24 C23 C21 121.9(3) . . ?
C24 C23 H23 119.0 . . ?
F31 C22 C21 110.4(2) . . ?
F32 C22 F31 106.8(2) . . ?
F32 C22 C21 112.6(3) . . ?
F33 C22 F31 106.4(3) . . ?
F33 C22 F32 107.7(3) . . ?
F33 C22 C21 112.6(3) . . ?
O8 C19 C18 127.7(3) . . ?
O8 C19 C20 114.0(3) . . ?
C18 C19 C20 118.3(3) . . ?
C16 C18 H18 119.5 . . ?
C19 C18 C16 121.0(3) . . ?
C19 C18 H18 119.5 . . ?
O11 C26 C28 128.3(3) . . ?
O11 C26 C27 113.4(3) . . ?
C28 C26 C27 118.3(3) . . ?
F34 C25 F35 106.5(3) . . ?
F34 C25 F36 107.2(3) . . ?
F34 C25 C24 111.9(3) . . ?
F35 C25 C24 113.5(3) . . ?
F36 C25 F35 106.7(3) . . ?
F36 C25 C24 110.8(2) . . ?
F25 C17 F26 105.9(3) . . ?
F25 C17 C16 113.8(3) . . ?
F26 C17 C16 111.3(3) . . ?
F27 C17 F25 107.3(3) . . ?
F27 C17 F26 106.8(3) . . ?
F27 C17 C16 111.3(3) . . ?
F40 C30 F41 106.8(3) . . ?
F40 C30 C29 111.6(3) . . ?
F41 C30 C29 112.7(3) . . ?
F42 C30 F40 107.3(3) . . ?
F42 C30 F41 106.6(3) . . ?
F42 C30 C29 111.4(3) . . ?
C29 C28 H28 119.2 . . ?
C26 C28 C29 121.6(3) . . ?
C26 C28 H28 119.2 . . ?
F37 C27 F38 105.9(3) . . ?
F37 C27 C26 111.2(3) . . ?
F38 C27 C26 110.7(3) . . ?
F39 C27 F37 106.5(3) . . ?
F39 C27 F38 108.3(3) . . ?
F39 C27 C26 113.8(3) . . ?
F28 C20 F30 105.0(3) . . ?
F28 C20 C19 114.4(3) . . ?
F29 C20 F28 110.1(3) . . ?
F29 C20 F30 103.5(4) . . ?
F29 C20 C19 113.5(3) . . ?
F30 C20 C19 109.3(3) . . ?
C39 N4 C40 108.6(3) . . ?
C39 N4 C42 125.8(3) . . ?
C40 N4 C42 125.6(3) . . ?
C39 N3 C41 108.2(3) . . ?
C39 N3 C43 125.0(3) . . ?
C41 N3 C43 126.8(3) . . ?
N4 C39 N3 108.9(3) . . ?
N4 C39 H39 125.5 . . ?
N3 C39 H39 125.5 . . ?
N4 C40 H40 126.5 . . ?
C41 C40 N4 107.1(3) . . ?
C41 C40 H40 126.5 . . ?
N3 C41 H41 126.4 . . ?
C40 C41 N3 107.2(3) . . ?
C40 C41 H41 126.4 . . ?
N4 C42 H42A 109.5 . . ?
N4 C42 H42B 109.5 . . ?
N4 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N3 C43 H43A 108.6 . . ?
N3 C43 H43B 108.6 . . ?
N3 C43 C44 114.8(4) . . ?
H43A C43 H43B 107.6 . . ?
C44 C43 H43A 108.6 . . ?
C44 C43 H43B 108.6 . . ?
H45A C45 H45B 108.3 . . ?
C44 C45 H45A 109.9 . . ?
C44 C45 H45B 109.9 . . ?
C46 C45 H45A 109.9 . . ?
C46 C45 H45B 109.9 . . ?
C46 C45 C44 108.9(5) . . ?
C43 C44 C45 109.3(5) . . ?
C43 C44 H44C 109.8 . . ?
C43 C44 H44D 109.8 . . ?
C43 C44 H44A 106.0 . . ?
C43 C44 H44B 106.0 . . ?
C43 C44 C47 125.2(10) . . ?
C45 C44 H44C 109.8 . . ?
C45 C44 H44D 109.8 . . ?
H44C C44 H44D 108.3 . . ?
H44A C44 H44B 106.3 . . ?
C47 C44 H44A 106.0 . . ?
C47 C44 H44B 106.0 . . ?
C45 C46 H46D 109.5 . . ?
C45 C46 H46E 109.5 . . ?
C45 C46 H46F 109.5 . . ?
H46D C46 H46E 109.5 . . ?
H46D C46 H46F 109.5 . . ?
H46E C46 H46F 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.4 . . ?
C47 C46 H46A 109.4 . . ?
C47 C46 H46B 109.5 . . ?
C47 C46 H46C 109.5 . . ?
C44 C47 C46 109.5(16) . . ?
C44 C47 H47A 109.8 . . ?
C44 C47 H47B 109.8 . . ?
C46 C47 H47A 109.8 . . ?
C46 C47 H47B 109.8 . . ?
H47A C47 H47B 108.2 . . ?
C31 N1 C33 108.4(3) . . ?
C31 N1 C35 125.6(3) . . ?
C33 N1 C35 125.9(3) . . ?
C31 N2 C32 108.5(3) . . ?
C31 N2 C34 125.5(3) . . ?
C32 N2 C34 125.9(3) . . ?
N1 C31 H31 125.7 . . ?
N2 C31 N1 108.7(3) . . ?
N2 C31 H31 125.7 . . ?
N2 C32 H32 126.4 . . ?
C33 C32 N2 107.1(3) . . ?
C33 C32 H32 126.4 . . ?
N1 C33 H33 126.4 . . ?
C32 C33 N1 107.3(3) . . ?
C32 C33 H33 126.4 . . ?
N1 C35 H35A 109.1 . . ?
N1 C35 H35B 109.1 . . ?
N1 C35 C36 112.5(3) . . ?
H35A C35 H35B 107.8 . . ?
C36 C35 H35A 109.1 . . ?
C36 C35 H35B 109.1 . . ?
C35 C36 H36A 109.1 . . ?
C35 C36 H36B 109.1 . . ?
C35 C36 C37 112.4(3) . . ?
H36A C36 H36B 107.9 . . ?
C37 C36 H36A 109.1 . . ?
C37 C36 H36B 109.1 . . ?
C36 C37 H37A 109.0 . . ?
C36 C37 H37B 109.0 . . ?
H37A C37 H37B 107.8 . . ?
C38 C37 C36 112.7(3) . . ?
C38 C37 H37A 109.0 . . ?
C38 C37 H37B 109.0 . . ?
N2 C34 H34A 109.5 . . ?
N2 C34 H34B 109.5 . . ?
N2 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

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
Mg1 O3 C6 C8 -2.8(4) . . . . ?
Mg1 O3 C6 C7 178.37(19) . . . . ?
Mg1 O1 C1 C3 15.0(4) . . . . ?
Mg1 O1 C1 C2 -163.9(2) . . . . ?
Mg1 O4 C9 C8 9.7(5) . . . . ?
Mg1 O4 C9 C10 -173.9(2) . . . . ?
Mg1 O5 C11 C13 -16.8(4) . . . . ?
Mg1 O5 C11 C12 164.6(2) . . . . ?
Mg1 O6 C14 C15 -173.08(18) . . . . ?
Mg1 O6 C14 C13 9.5(4) . . . . ?
Mg1 O2 C4 C5 160.11(19) . . . . ?
Mg1 O2 C4 C3 -17.1(4) . . . . ?
F10 F14 C7 F11 143.3(9) . . . . ?
F10 F14 C7 F12 54.7(16) . . . . ?
F10 F14 C7 F13 128.5(12) . . . . ?
F10 F14 C7 F15 13.6(15) . . . . ?
F10 F14 C7 C6 -109.4(7) . . . . ?
F10 F15 C7 F11 -90.6(16) . . . . ?
F10 F15 C7 F12 -155.9(15) . . . . ?
F10 F15 C7 F13 -119.1(12) . . . . ?
F10 F15 C7 F14 -10.9(12) . . . . ?
F10 F15 C7 C6 107.9(7) . . . . ?
F11 F13 C7 F10 69(2) . . . . ?
F11 F13 C7 F12 167.1(19) . . . . ?
F11 F13 C7 F14 26.0(19) . . . . ?
F11 F13 C7 F15 140.3(19) . . . . ?
F11 F13 C7 C6 -88.5(17) . . . . ?
F11 F14 C7 F10 -143.3(9) . . . . ?
F11 F14 C7 F12 -88.6(13) . . . . ?
F11 F14 C7 F13 -14.8(11) . . . . ?
F11 F14 C7 F15 -129.7(13) . . . . ?
F11 F14 C7 C6 107.3(4) . . . . ?
F12 F13 C7 F10 -97.9(9) . . . . ?
F12 F13 C7 F11 -167.1(19) . . . . ?
F12 F13 C7 F14 -141.0(9) . . . . ?
F12 F13 C7 F15 -26.7(15) . . . . ?
F12 F13 C7 C6 104.4(6) . . . . ?
F12 F15 C7 F10 155.9(15) . . . . ?
F12 F15 C7 F11 65(2) . . . . ?
F12 F15 C7 F13 36.8(18) . . . . ?
F12 F15 C7 F14 145.0(12) . . . . ?
F12 F15 C7 C6 -96.2(12) . . . . ?
O3 C6 C8 C9 -8.5(5) . . . . ?
O3 C6 C7 F10 169.5(3) . . . . ?
O3 C6 C7 F11 -67.0(4) . . . . ?
O3 C6 C7 F12 49.2(4) . . . . ?
O3 C6 C7 F13 -30.9(13) . . . . ?
O3 C6 C7 F14 -141.4(10) . . . . ?
O3 C6 C7 F15 98.5(16) . . . . ?
O1 C1 C3 C4 -1.3(5) . . . . ?
O1 C1 C2 F1 -161.0(4) . . . . ?
O1 C1 C2 F2 -28.9(5) . . . . ?
O1 C1 C2 F3 88.7(4) . . . . ?
O1 C1 C2 F4 -72.8(5) . . . . ?
O1 C1 C2 F5 33.3(6) . . . . ?
O1 C1 C2 F6 162.4(6) . . . . ?
O4 C9 C10 F16 45.4(4) . . . . ?
O4 C9 C10 F17 -71.4(4) . . . . ?
O4 C9 C10 F18 166.8(3) . . . . ?
O5 C11 C13 C14 -1.4(5) . . . . ?
O5 C11 C12 F19 -177.4(3) . . . . ?
O5 C11 C12 F20 -56.9(4) . . . . ?
O5 C11 C12 F21 62.9(4) . . . . ?
O6 C14 C15 F22 44.4(4) . . . . ?
O6 C14 C15 F23 165.8(3) . . . . ?
O6 C14 C15 F24 -73.8(3) . . . . ?
O6 C14 C13 C11 5.4(5) . . . . ?
O2 C4 C5 F7 26.4(4) . . . . ?
O2 C4 C5 F8 146.7(3) . . . . ?
O2 C4 C5 F9 -93.2(3) . . . . ?
O2 C4 C3 C1 2.2(5) . . . . ?
F13 F11 F14 F10 -8(2) . . . . ?
F13 F11 F14 C7 26(2) . . . . ?
F13 F11 C7 F10 -125.5(19) . . . . ?
F13 F11 C7 F12 -12.7(19) . . . . ?
F13 F11 C7 F14 -153(2) . . . . ?
F13 F11 C7 F15 -55(3) . . . . ?
F13 F11 C7 C6 106.8(19) . . . . ?
F13 F12 F15 F10 1(3) . . . . ?
F13 F12 F15 C7 -26.9(13) . . . . ?
F13 F12 C7 F10 121.3(10) . . . . ?
F13 F12 C7 F11 7.3(11) . . . . ?
F13 F12 C7 F14 83.3(18) . . . . ?
F13 F12 C7 F15 143.7(18) . . . . ?
F13 F12 C7 C6 -112.9(10) . . . . ?
F14 F10 F15 F12 -14(3) . . . . ?
F14 F10 F15 C7 16.5(17) . . . . ?
F14 F10 C7 F11 -36.1(10) . . . . ?
F14 F10 C7 F12 -147.9(10) . . . . ?
F14 F10 C7 F13 -68.6(17) . . . . ?
F14 F10 C7 F15 -165.7(16) . . . . ?
F14 F10 C7 C6 89.4(10) . . . . ?
F14 F11 F13 F12 -6(4) . . . . ?
F14 F11 F13 C7 -24.8(17) . . . . ?
F14 F11 C7 F10 27.0(8) . . . . ?
F14 F11 C7 F12 139.8(9) . . . . ?
F14 F11 C7 F13 153(2) . . . . ?
F14 F11 C7 F15 98(2) . . . . ?
F14 F11 C7 C6 -100.7(8) . . . . ?
F15 F10 F14 F11 15.8(19) . . . . ?
F15 F10 F14 C7 -14.2(15) . . . . ?
F15 F10 C7 F11 129.6(12) . . . . ?
F15 F10 C7 F12 17.7(12) . . . . ?
F15 F10 C7 F13 97.0(18) . . . . ?
F15 F10 C7 F14 165.7(16) . . . . ?
F15 F10 C7 C6 -105.0(12) . . . . ?
F15 F12 F13 F11 10(4) . . . . ?
F15 F12 F13 C7 31.7(15) . . . . ?
F15 F12 C7 F10 -22.5(15) . . . . ?
F15 F12 C7 F11 -136.4(15) . . . . ?
F15 F12 C7 F13 -143.7(18) . . . . ?
F15 F12 C7 F14 -60(2) . . . . ?
F15 F12 C7 C6 103.3(15) . . . . ?
C6 C8 C9 O4 4.8(5) . . . . ?
C6 C8 C9 C10 -171.4(3) . . . . ?
C8 C6 C7 F10 -9.4(4) . . . . ?
C8 C6 C7 F11 114.1(4) . . . . ?
C8 C6 C7 F12 -129.8(3) . . . . ?
C8 C6 C7 F13 150.2(13) . . . . ?
C8 C6 C7 F14 39.7(10) . . . . ?
C8 C6 C7 F15 -80.4(16) . . . . ?
C8 C9 C10 F16 -137.8(3) . . . . ?
C8 C9 C10 F17 105.3(4) . . . . ?
C8 C9 C10 F18 -16.5(5) . . . . ?
C5 C4 C3 C1 -174.9(3) . . . . ?
C15 C14 C13 C11 -171.9(3) . . . . ?
C13 C14 C15 F22 -137.9(3) . . . . ?
C13 C14 C15 F23 -16.5(4) . . . . ?
C13 C14 C15 F24 103.9(3) . . . . ?
C13 C11 C12 F19 3.9(4) . . . . ?
C13 C11 C12 F20 124.4(3) . . . . ?
C13 C11 C12 F21 -115.8(3) . . . . ?
C3 C4 C5 F7 -156.1(3) . . . . ?
C3 C4 C5 F8 -35.7(4) . . . . ?
C3 C4 C5 F9 84.3(3) . . . . ?
C3 C1 C2 F1 20.0(5) . . . . ?
C3 C1 C2 F2 152.1(4) . . . . ?
C3 C1 C2 F3 -90.3(4) . . . . ?
C3 C1 C2 F4 108.2(5) . . . . ?
C3 C1 C2 F5 -145.7(6) . . . . ?
C3 C1 C2 F6 -16.6(7) . . . . ?
C12 C11 C13 C14 177.1(3) . . . . ?
C7 F10 F14 F11 30.0(7) . . . . ?
C7 F10 F15 F12 -30.5(19) . . . . ?
C7 F11 F13 F12 19(3) . . . . ?
C7 F11 F14 F10 -33.6(9) . . . . ?
C7 F12 F13 F11 -22(3) . . . . ?
C7 F12 F15 F10 27.6(17) . . . . ?
C7 C6 C8 C9 170.3(3) . . . . ?
C2 C1 C3 C4 177.6(3) . . . . ?
Mg2 O7 C16 C18 4.4(5) . . . . ?
Mg2 O7 C16 C17 -177.22(19) . . . . ?
Mg2 O9 C21 C23 16.4(4) . . . . ?
Mg2 O9 C21 C22 -161.13(19) . . . . ?
Mg2 O11 C26 C28 2.5(5) . . . . ?
Mg2 O11 C26 C27 -179.9(2) . . . . ?
Mg2 O12 C29 C30 177.19(19) . . . . ?
Mg2 O12 C29 C28 -5.3(5) . . . . ?
Mg2 O10 C24 C23 -16.9(4) . . . . ?
Mg2 O10 C24 C25 161.30(19) . . . . ?
Mg2 O8 C19 C18 -16.9(5) . . . . ?
Mg2 O8 C19 C20 162.4(2) . . . . ?
O7 C16 C18 C19 6.2(5) . . . . ?
O7 C16 C17 F25 179.4(3) . . . . ?
O7 C16 C17 F26 59.9(4) . . . . ?
O7 C16 C17 F27 -59.2(4) . . . . ?
O9 C21 C23 C24 0.3(5) . . . . ?
O9 C21 C22 F31 86.3(3) . . . . ?
O9 C21 C22 F32 -154.5(3) . . . . ?
O9 C21 C22 F33 -32.5(4) . . . . ?
O11 C26 C28 C29 5.9(5) . . . . ?
O11 C26 C27 F37 54.8(4) . . . . ?
O11 C26 C27 F38 -62.7(4) . . . . ?
O11 C26 C27 F39 175.1(3) . . . . ?
O12 C29 C30 F40 -131.0(3) . . . . ?
O12 C29 C30 F41 -10.8(4) . . . . ?
O12 C29 C30 F42 109.0(3) . . . . ?
O12 C29 C28 C26 -4.3(5) . . . . ?
O10 C24 C23 C21 -0.2(5) . . . . ?
O10 C24 C25 F34 34.8(4) . . . . ?
O10 C24 C25 F35 155.3(3) . . . . ?
O10 C24 C25 F36 -84.8(3) . . . . ?
O8 C19 C18 C16 0.6(5) . . . . ?
O8 C19 C20 F28 153.9(3) . . . . ?
O8 C19 C20 F29 26.3(5) . . . . ?
O8 C19 C20 F30 -88.6(4) . . . . ?
C23 C21 C22 F31 -91.5(3) . . . . ?
C23 C21 C22 F32 27.7(4) . . . . ?
C23 C21 C22 F33 149.7(3) . . . . ?
C23 C24 C25 F34 -146.8(3) . . . . ?
C23 C24 C25 F35 -26.3(4) . . . . ?
C23 C24 C25 F36 93.6(3) . . . . ?
C22 C21 C23 C24 177.8(3) . . . . ?
C18 C16 C17 F25 -2.0(4) . . . . ?
C18 C16 C17 F26 -121.6(3) . . . . ?
C18 C16 C17 F27 119.4(3) . . . . ?
C18 C19 C20 F28 -26.7(5) . . . . ?
C18 C19 C20 F29 -154.3(4) . . . . ?
C18 C19 C20 F30 90.8(4) . . . . ?
C25 C24 C23 C21 -178.4(3) . . . . ?
C17 C16 C18 C19 -172.1(3) . . . . ?
C30 C29 C28 C26 173.3(3) . . . . ?
C28 C29 C30 F40 51.1(4) . . . . ?
C28 C29 C30 F41 171.4(3) . . . . ?
C28 C29 C30 F42 -68.8(4) . . . . ?
C28 C26 C27 F37 -127.3(3) . . . . ?
C28 C26 C27 F38 115.2(3) . . . . ?
C28 C26 C27 F39 -7.1(5) . . . . ?
C27 C26 C28 C29 -171.6(3) . . . . ?
C20 C19 C18 C16 -178.7(3) . . . . ?
N4 C40 C41 N3 0.1(4) . . . . ?
N3 C43 C44 C45 172.1(4) . . . . ?
N3 C43 C44 C47 -135.7(13) . . . . ?
C39 N4 C40 C41 0.2(4) . . . . ?
C39 N3 C41 C40 -0.3(4) . . . . ?
C39 N3 C43 C44 -88.6(5) . . . . ?
C40 N4 C39 N3 -0.4(4) . . . . ?
C41 N3 C39 N4 0.4(4) . . . . ?
C41 N3 C43 C44 90.0(5) . . . . ?
C42 N4 C39 N3 -178.6(3) . . . . ?
C42 N4 C40 C41 178.4(4) . . . . ?
C43 N3 C39 N4 179.3(3) . . . . ?
C43 N3 C41 C40 -179.1(3) . . . . ?
C43 C44 C47 C46 -39.6(19) . . . . ?
C46 C45 C44 C43 69.2(7) . . . . ?
N1 C35 C36 C37 168.7(3) . . . . ?
N2 C32 C33 N1 -0.5(4) . . . . ?
C31 N1 C33 C32 0.4(4) . . . . ?
C31 N1 C35 C36 66.4(4) . . . . ?
C31 N2 C32 C33 0.5(4) . . . . ?
C32 N2 C31 N1 -0.2(4) . . . . ?
C33 N1 C31 N2 -0.1(4) . . . . ?
C33 N1 C35 C36 -108.9(3) . . . . ?
C35 N1 C31 N2 -176.1(3) . . . . ?
C35 N1 C33 C32 176.4(3) . . . . ?
C35 C36 C37 C38 -177.8(3) . . . . ?
C34 N2 C31 N1 176.8(3) . . . . ?
C34 N2 C32 C33 -176.5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
