# 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).
# 
# 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_s18msh17
_database_code_depnum_ccdc_archive 'CCDC 1838032'
_audit_update_record             
;
2018-04-18 deposited with the CCDC.
2018-08-15 downloaded from the CCDC.
;
_audit_creation_date             2018-02-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'Al C16 F36 O4, C36 H49 Mg N2, C3 H7'
_chemical_formula_sum            'C55 H56 Al F36 Mg N2 O4'
_chemical_formula_weight         1544.30
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'colorless plate'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   10.7692(2)
_cell_length_b                   15.7438(5)
_cell_length_c                   19.8667(4)
_cell_angle_alpha                83.048(2)
_cell_angle_beta                 88.150(2)
_cell_angle_gamma                74.609(2)
_cell_volume                     3223.69(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    20772
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.9400
_cell_measurement_theta_min      4.8140
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.756
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72391
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1562
_exptl_crystal_size_max          0.402
_exptl_crystal_size_mid          0.293
_exptl_crystal_size_min          0.067
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            41540
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.275
_diffrn_reflns_theta_min         2.931
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11348
_reflns_number_total             12877
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.787
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1292
_refine_ls_number_reflns         12877
_refine_ls_number_restraints     4327
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0666
_refine_ls_restrained_S_all      1.303
_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)+(0.1287P)²+2.1355P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1912
_refine_ls_wR_factor_ref         0.1998
_refine_special_details          
;
The asymmetric unit in this structure comprises one organometallic cation, 
one [Al{OC(CF3)3 }4]- anion and half of a molecule of hexane. The 
cation is entirely ordered, and the solvent moiety was easily modelled 
to take account of 50:50 disorder. Both solvent components are proximate 
to the crystallographic inversion centre at 1/2, 1/2, 1/2 which serves 
to generate the complete hexane portions in each case. Unsurprisingly, 
the tert-butoxy groups in the aluminate were not immune to the disorder 
so typical of these large spherical anions. In this instance, the 
functionality based on O4 was found to be ordered, Two of the -OC(CF3)3 
moieties were completely disordered (60:40 ratio), and were modelled 
using the FragmentDB plugin for Olex2, which is a GUI-specific 
implementation of the invaluable DSR refinement package by Kratzert et al.[1]

In the dendrite based on O2, only the CF3 groups were disordered (once 
again in a 60:40 split). Distance, ADP and rigid-bond restraints applied 
in this region mirrored those applied in the fully disordered 
-OC(CF3)3 regions. Some of the errors pertaining to the restraints 
within the anion exceed the sigma thresholds included in the refinement.  
Overall, however, a model for the electron density is presented, such 
that the credibility of the metrics at the business end of the 
structure (cation) are as irreproachable as any permitted by an 
X-ray experiment.

[1] Kratzert, D., Holstein, J.J. & Krossing, I. (2015). J. Appl. Cryst. 48, 933-938. 


;
_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
 C2_3-C1_3 = C2_4-C1_4 = C3_4-C1_4 = C4_3-C1_3 = C4_4-C1_4 = C3_3-C1_3
 1.54 with sigma of 0.005
 C1_1-C2_1 \\sim C1_1-C3_1 \\sim C1_1-C4_1
 C1_2-C2_2 \\sim C1_2-C3_2 \\sim C1_2-C4_2
 C1_3-C2_3 \\sim C1_3-C3_3 \\sim C1_3-C4_3
 C1_4-C2_4 \\sim C1_4-C3_4 \\sim C1_4-C4_4
 C1_5-C2_5 \\sim C1_5-C3_5 \\sim C1_5-C4_5
 with sigma of 0.02
 F1_1-C2_1 \\sim F2_1-C2_1 \\sim F3_1-C2_1 \\sim F4_1-C3_1 \\sim F5_1-C3_1
\\sim F6_1-C3_1 \\sim F7_1-
 C4_1 \\sim F8_1-C4_1 \\sim F9_1-C4_1
 F1_2-C2_2 \\sim F2_2-C2_2 \\sim F3_2-C2_2 \\sim F4_2-C3_2 \\sim F5_2-C3_2
\\sim F6_2-C3_2 \\sim F7_2-
 C4_2 \\sim F8_2-C4_2 \\sim F9_2-C4_2
 F1_3-C2_3 \\sim F2_3-C2_3 \\sim F3_3-C2_3 \\sim F4_3-C3_3 \\sim F5_3-C3_3
\\sim F6_3-C3_3 \\sim F7_3-
 C4_3 \\sim F8_3-C4_3 \\sim F9_3-C4_3
 F1_4-C2_4 \\sim F2_4-C2_4 \\sim F3_4-C2_4 \\sim F4_4-C3_4 \\sim F5_4-C3_4
\\sim F6_4-C3_4 \\sim F7_4-
 C4_4 \\sim F8_4-C4_4 \\sim F9_4-C4_4
 F1_5-C2_5 \\sim F2_5-C2_5 \\sim F3_5-C2_5 \\sim F4_5-C3_5 \\sim F5_5-C3_5
\\sim F6_5-C3_5 \\sim F7_5-
 C4_5 \\sim F8_5-C4_5 \\sim F9_5-C4_5
 with sigma of 0.02
 C2_1-C3_1 \\sim C3_1-C4_1 \\sim C2_1-C4_1
 C2_2-C3_2 \\sim C3_2-C4_2 \\sim C2_2-C4_2
 C2_3-C3_3 \\sim C3_3-C4_3 \\sim C2_3-C4_3
 C2_4-C3_4 \\sim C3_4-C4_4 \\sim C2_4-C4_4
 C2_5-C3_5 \\sim C3_5-C4_5 \\sim C2_5-C4_5
 with sigma of 0.04
 C2_1-C3_1 \\sim C4_1-?
 O1_2-C2_2 \\sim O1_2-C3_2 \\sim O1_2-C4_2
 O1_3-C2_3 \\sim O1_3-C3_3 \\sim O1_3-C4_3
 O1_4-C2_4 \\sim O1_4-C3_4 \\sim O1_4-C4_4
 O1_5-C2_5 \\sim O1_5-C3_5 \\sim O1_5-C4_5
 with sigma of 0.04
 F1_1-F2_1 \\sim F2_1-F3_1 \\sim F3_1-F1_1 \\sim F4_1-F5_1 \\sim F5_1-F6_1
\\sim F6_1-F4_1 \\sim F7_1-
 F8_1 \\sim F8_1-F9_1 \\sim F9_1-F7_1
 F1_2-F2_2 \\sim F2_2-F3_2 \\sim F3_2-F1_2 \\sim F4_2-F5_2 \\sim F5_2-F6_2
\\sim F6_2-F4_2 \\sim F7_2-
 F8_2 \\sim F8_2-F9_2 \\sim F9_2-F7_2
 F1_3-F2_3 \\sim F2_3-F3_3 \\sim F3_3-F1_3 \\sim F4_3-F5_3 \\sim F5_3-F6_3
\\sim F6_3-F4_3 \\sim F7_3-
 F8_3 \\sim F8_3-F9_3 \\sim F9_3-F7_3
 F1_4-F2_4 \\sim F2_4-F3_4 \\sim F3_4-F1_4 \\sim F4_4-F5_4 \\sim F5_4-F6_4
\\sim F6_4-F4_4 \\sim F7_4-
 F8_4 \\sim F8_4-F9_4 \\sim F9_4-F7_4
 F1_5-F2_5 \\sim F2_5-F3_5 \\sim F3_5-F1_5 \\sim F4_5-F5_5 \\sim F5_5-F6_5
\\sim F6_5-F4_5 \\sim F7_5-
 F8_5 \\sim F8_5-F9_5 \\sim F9_5-F7_5
 with sigma of 0.04
 F1_1-C1_1 \\sim F2_1-C1_1 \\sim F3_1-C1_1 \\sim F4_1-C1_1 \\sim F5_1-C1_1
\\sim F6_1-C1_1 \\sim F7_1-
 C1_1 \\sim F8_1-C1_1 \\sim F9_1-C1_1
 F1_2-C1_2 \\sim F2_2-C1_2 \\sim F3_2-C1_2 \\sim F4_2-C1_2 \\sim F5_2-C1_2
\\sim F6_2-C1_2 \\sim F7_2-
 C1_2 \\sim F8_2-C1_2 \\sim F9_2-C1_2
 F1_3-C1_3 \\sim F2_3-C1_3 \\sim F3_3-C1_3 \\sim F4_3-C1_3 \\sim F5_3-C1_3
\\sim F6_3-C1_3 \\sim F7_3-
 C1_3 \\sim F8_3-C1_3 \\sim F9_3-C1_3
 F1_4-C1_4 \\sim F2_4-C1_4 \\sim F3_4-C1_4 \\sim F4_4-C1_4 \\sim F5_4-C1_4
\\sim F6_4-C1_4 \\sim F7_4-
 C1_4 \\sim F8_4-C1_4 \\sim F9_4-C1_4
 F1_5-C1_5 \\sim F2_5-C1_5 \\sim F3_5-C1_5 \\sim F4_5-C1_5 \\sim F5_5-C1_5
\\sim F6_5-C1_5 \\sim F7_5-
 C1_5 \\sim F8_5-C1_5 \\sim F9_5-C1_5
 with sigma of 0.1
 Al1-O1_4 \\sim Al1-O1_3 \\sim Al1-O4 \\sim Al1-O2_1 \\sim Al1-O1_5 \\sim
Al1-O1_2
 with sigma of 0.01
 O1_2-C1_2 \\sim O1_5-C1_5 \\sim O2_1-C1_1 \\sim O1_3-C1_3 \\sim O1_4-C1_4
\\sim O4-C37
 with sigma of 0.01
 F6A-F4A \\sim F6A-F5A \\sim F5A-F4A
 with sigma of 0.01
 C3A-F6A \\sim C3A-F4A \\sim C3A-F5A
 with sigma of 0.01
 C4A-F8A \\sim C4A-F9A \\sim C4A-F7A
 with sigma of 0.01
 F2A-F3A \\sim F3A-F1A
 with sigma of 0.01
 C2A-F2A \\sim C2A-F3A \\sim C2A-F1A
 with sigma of 0.01
 C4A-C1_1 \\sim C4_1-C1_1 \\sim C2A-C1_1 \\sim C2_1-C1_1 \\sim C3A-C1_1 \\sim
C3_1-C1_1
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C1_1 \\sim C2_1 \\sim F1_1 \\sim F2_1 \\sim F3_1 \\sim C3_1 \\sim F4_1 \\sim
F5_1 \\sim F6_1 \\sim C4_1 \\sim F7_1 \\sim F8_1 \\sim F9_1 \\sim O1_2 \\sim
C1_2 \\sim C2_2 \\sim F1_2 \\sim F2_2 \\sim F3_2 \\sim C3_2 \\sim F4_2 \\sim
F5_2 \\sim F6_2 \\sim C4_2 \\sim F7_2 \\sim F8_2 \\sim F9_2 \\sim O1_3 \\sim
C1_3 \\sim C2_3 \\sim F1_3 \\sim F2_3 \\sim F3_3 \\sim C3_3 \\sim F4_3 \\sim
F5_3 \\sim F6_3 \\sim C4_3 \\sim F7_3 \\sim F8_3 \\sim F9_3 \\sim O1_4 \\sim
C1_4 \\sim C2_4 \\sim F1_4 \\sim F2_4 \\sim F3_4 \\sim C3_4 \\sim F4_4 \\sim
F5_4 \\sim F6_4 \\sim C4_4 \\sim F7_4 \\sim F8_4 \\sim F9_4 \\sim O1_5 \\sim
C1_5 \\sim C2_5 \\sim F1_5 \\sim F2_5 \\sim F3_5 \\sim C3_5 \\sim F4_5 \\sim
F5_5 \\sim F6_5 \\sim C4_5 \\sim F7_5 \\sim F8_5 \\sim F9_5: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C4A \\sim F8A \\sim F9A \\sim F7A \\sim F2A \\sim F3A \\sim C2A \\sim F1A \\sim
F5A \\sim F4A \\sim F6A \\sim C3A \\sim C1_1: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 F6A, C3A, F4A, C2A, F2A, F3A, F1A, F8A, C4A, F5A, F9A, F7A, C1_1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1_2, C1_2, C2_2, F1_2, F2_2, F3_2, C3_2, F4_2, F5_2, F6_2, C4_2, F7_2, F8_2,
 F9_2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1_3, C1_3, C2_3, F1_3, F2_3, F3_3, C3_3, F4_3, F5_3, F6_3, C4_3, F7_3, F8_3,
 F9_3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1_4, C1_4, C2_4, F1_4, F2_4, F3_4, C3_4, F4_4, F5_4, F6_4, C4_4, F7_4, F8_4,
 F9_4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1_5, C1_5, C2_5, F1_5, F2_5, F3_5, C3_5, F4_5, F5_5, F6_5, C4_5, F7_5, F8_5,
 F9_5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C56(0.5) H56A(0.5) H56B(0.5) C57(0.5) H57A(0.5) H57B(0.5) C58(0.5)
 H58A(0.5) H58B(0.5) H58C(0.5) F6A(0.4) C3A(0.4) F4A(0.4) C2A(0.4) F2A(0.4)
 F3A(0.4) F1A(0.4) F8A(0.4) C4A(0.4) F5A(0.4) F9A(0.4) F7A(0.4) C58A(0.5)
 H58D(0.5) H58E(0.5) H58F(0.5) C57A(0.5) H57C(0.5) H57D(0.5) C56A(0.5)
 H56C(0.5) H56D(0.5) F1(0.6) F2(0.6) F3(0.6) F4(0.6) F5(0.6) F6(0.6) F7(0.6)
 F8(0.6) F9(0.6) C2(0.6) C3(0.6) C4(0.6) F1(0.6) F2(0.6) F3(0.6) F4(0.6)
 F5(0.6) F6(0.6) F7(0.6) F8(0.6) F9(0.6) O1(0.6) C1(0.6) C2(0.6) C3(0.6)
 C4(0.6) F1(0.6) F2(0.6) F3(0.6) F4(0.6) F5(0.6) F6(0.6) F7(0.6) F8(0.6)
 F9(0.6) O1(0.6) C1(0.6) C2(0.6) C3(0.6) C4(0.6) F1(0.4) F2(0.4) F3(0.4)
 F4(0.4) F5(0.4) F6(0.4) F7(0.4) F8(0.4) F9(0.4) O1(0.4) C1(0.4) C2(0.4)
 C3(0.4) C4(0.4) F1(0.4) F2(0.4) F3(0.4) F4(0.4) F5(0.4) F6(0.4) F7(0.4)
 F8(0.4) F9(0.4) O1(0.4) C1(0.4) C2(0.4) C3(0.4) C4(0.4)
6.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27)
6.b Secondary CH2 refined with riding coordinates:
 C56(H56A,H56B), C57(H57A,H57B), C57A(H57C,H57D), C56A(H56C,H56D)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C30(H30),
 C31(H31), C33(H33), C34(H34), C35(H35)
6.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C36(H36A,H36B,H36C), C58(H58A,
 H58B,H58C), C58A(H58D,H58E,H58F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Al1 Al 0.59989(5) 0.70475(4) 0.78735(3) 0.02355(15) Uani 1 1 d D . . . .
F1 F 0.64420(17) 1.01094(11) 0.77642(9) 0.0507(4) Uani 1 1 d . . . . .
F2 F 0.74548(15) 0.87350(12) 0.79824(9) 0.0523(4) Uani 1 1 d . . . . .
F3 F 0.69088(17) 0.92870(12) 0.69603(8) 0.0519(4) Uani 1 1 d . . . . .
F4 F 0.4163(2) 1.00668(16) 0.84436(11) 0.0716(6) Uani 1 1 d . . . . .
F5 F 0.56231(18) 0.89499(13) 0.88849(8) 0.0527(4) Uani 1 1 d . . . . .
F6 F 0.3830(2) 0.8776(2) 0.85918(11) 0.0866(8) Uani 1 1 d . . . . .
F7 F 0.30722(16) 0.95518(13) 0.73221(10) 0.0589(5) Uani 1 1 d . . . . .
F8 F 0.45185(19) 0.92836(13) 0.65590(8) 0.0573(4) Uani 1 1 d . . . . .
F9 F 0.42739(18) 1.04344(11) 0.70666(10) 0.0563(4) Uani 1 1 d . . . . .
O4 O 0.5442(2) 0.81640(12) 0.76194(11) 0.0532(5) Uani 1 1 d D . . . .
C37 C 0.5248(2) 0.90202(14) 0.77045(11) 0.0321(4) Uani 1 1 d D . . . .
C38 C 0.6535(2) 0.92845(17) 0.76037(12) 0.0371(5) Uani 1 1 d . . . . .
C39 C 0.4705(3) 0.9218(2) 0.84175(14) 0.0468(6) Uani 1 1 d . . . . .
C40 C 0.4263(3) 0.95770(17) 0.71539(14) 0.0415(5) Uani 1 1 d . . . . .
Mg1 Mg 0.76113(7) 0.16875(5) 0.73647(3) 0.03349(19) Uani 1 1 d . . . . .
N1 N 0.87552(17) 0.10389(11) 0.81282(8) 0.0263(3) Uani 1 1 d . . . . .
N2 N 0.85119(17) 0.10622(12) 0.66019(8) 0.0256(3) Uani 1 1 d . . . . .
C1 C 0.9513(2) 0.02356(14) 0.80403(10) 0.0275(4) Uani 1 1 d . . . . .
C2 C 0.9677(2) -0.01273(13) 0.74219(10) 0.0278(4) Uani 1 1 d . . . . .
H2 H 1.0099 -0.0743 0.7459 0.033 Uiso 1 1 calc R . . . .
C3 C 0.9324(2) 0.02621(14) 0.67566(10) 0.0269(4) Uani 1 1 d . . . . .
C4 C 1.0280(3) -0.03496(16) 0.86232(11) 0.0384(5) Uani 1 1 d . . . . .
H4A H 1.0346 0.0011 0.8983 0.058 Uiso 1 1 calc GR . . . .
H4B H 1.1145 -0.0635 0.8466 0.058 Uiso 1 1 calc GR . . . .
H4C H 0.9848 -0.0805 0.8800 0.058 Uiso 1 1 calc GR . . . .
C5 C 0.9940(3) -0.02960(17) 0.62091(12) 0.0399(5) Uani 1 1 d . . . . .
H5A H 0.9835 0.0074 0.5770 0.060 Uiso 1 1 calc GR . . . .
H5B H 0.9527 -0.0778 0.6194 0.060 Uiso 1 1 calc GR . . . .
H5C H 1.0860 -0.0547 0.6307 0.060 Uiso 1 1 calc GR . . . .
C6 C 0.8805(2) 0.14012(14) 0.87595(10) 0.0287(4) Uani 1 1 d . . . . .
C7 C 0.8137(2) 0.11448(14) 0.93363(11) 0.0310(4) Uani 1 1 d . . . . .
C8 C 0.8157(3) 0.15609(16) 0.99173(11) 0.0369(5) Uani 1 1 d . . . . .
H8 H 0.7707 0.1400 1.0310 0.044 Uiso 1 1 calc R . . . .
C9 C 0.8819(3) 0.22011(17) 0.99334(12) 0.0414(5) Uani 1 1 d . . . . .
H9 H 0.8822 0.2474 1.0334 0.050 Uiso 1 1 calc R . . . .
C10 C 0.9475(3) 0.24418(17) 0.93649(13) 0.0401(5) Uani 1 1 d . . . . .
H10 H 0.9932 0.2879 0.9380 0.048 Uiso 1 1 calc R . . . .
C11 C 0.9478(2) 0.20548(15) 0.87685(11) 0.0329(4) Uani 1 1 d . . . . .
C12 C 0.7383(2) 0.04488(16) 0.93587(11) 0.0349(5) Uani 1 1 d . . . . .
H12 H 0.7530 0.0182 0.8922 0.042 Uiso 1 1 calc R . . . .
C13 C 0.7829(3) -0.02984(18) 0.99404(13) 0.0451(6) Uani 1 1 d . . . . .
H13A H 0.7620 -0.0060 1.0376 0.068 Uiso 1 1 calc GR . . . .
H13B H 0.8761 -0.0550 0.9909 0.068 Uiso 1 1 calc GR . . . .
H13C H 0.7389 -0.0763 0.9908 0.068 Uiso 1 1 calc GR . . . .
C14 C 0.5937(3) 0.0874(2) 0.94279(14) 0.0464(6) Uani 1 1 d . . . . .
H14A H 0.5479 0.0410 0.9491 0.070 Uiso 1 1 calc GR . . . .
H14B H 0.5623 0.1275 0.9016 0.070 Uiso 1 1 calc GR . . . .
H14C H 0.5786 0.1211 0.9820 0.070 Uiso 1 1 calc GR . . . .
C15 C 1.0232(3) 0.23225(16) 0.81572(12) 0.0389(5) Uani 1 1 d . . . . .
H15 H 0.9735 0.2310 0.7743 0.047 Uiso 1 1 calc R . . . .
C16 C 1.0406(4) 0.3260(2) 0.81360(16) 0.0534(7) Uani 1 1 d . . . . .
H16A H 0.9565 0.3682 0.8184 0.080 Uiso 1 1 calc GR . . . .
H16B H 1.0794 0.3419 0.7702 0.080 Uiso 1 1 calc GR . . . .
H16C H 1.0970 0.3278 0.8508 0.080 Uiso 1 1 calc GR . . . .
C17 C 1.1534(3) 0.1660(2) 0.81154(18) 0.0559(7) Uani 1 1 d . . . . .
H17A H 1.2012 0.1856 0.7726 0.084 Uiso 1 1 calc GR . . . .
H17B H 1.1411 0.1077 0.8061 0.084 Uiso 1 1 calc GR . . . .
H17C H 1.2019 0.1619 0.8532 0.084 Uiso 1 1 calc GR . . . .
C18 C 0.8435(2) 0.14802(14) 0.59101(10) 0.0276(4) Uani 1 1 d . . . . .
C19 C 0.7487(2) 0.14141(15) 0.54620(11) 0.0317(4) Uani 1 1 d . . . . .
C20 C 0.7441(3) 0.18513(18) 0.48042(12) 0.0397(5) Uani 1 1 d . . . . .
H20 H 0.6810 0.1807 0.4496 0.048 Uiso 1 1 calc R . . . .
C21 C 0.8295(3) 0.2347(2) 0.45932(12) 0.0462(6) Uani 1 1 d . . . . .
H21 H 0.8258 0.2634 0.4142 0.055 Uiso 1 1 calc R . . . .
C22 C 0.9203(3) 0.2424(2) 0.50414(13) 0.0450(6) Uani 1 1 d . . . . .
H22 H 0.9781 0.2771 0.4895 0.054 Uiso 1 1 calc R . . . .
C23 C 0.9289(2) 0.20014(16) 0.57039(11) 0.0339(5) Uani 1 1 d . . . . .
C24 C 0.6535(3) 0.08682(18) 0.56636(11) 0.0402(5) Uani 1 1 d . . . . .
H24 H 0.6582 0.0707 0.6166 0.048 Uiso 1 1 calc R . . . .
C25 C 0.6862(4) 0.0016(2) 0.53321(18) 0.0583(8) Uani 1 1 d . . . . .
H25A H 0.6833 0.0159 0.4838 0.087 Uiso 1 1 calc GR . . . .
H25B H 0.6236 -0.0323 0.5474 0.087 Uiso 1 1 calc GR . . . .
H25C H 0.7728 -0.0339 0.5470 0.087 Uiso 1 1 calc GR . . . .
C26 C 0.5148(3) 0.1376(2) 0.54786(16) 0.0538(7) Uani 1 1 d . . . . .
H26A H 0.4937 0.1946 0.5664 0.081 Uiso 1 1 calc GR . . . .
H26B H 0.4562 0.1028 0.5670 0.081 Uiso 1 1 calc GR . . . .
H26C H 0.5056 0.1478 0.4984 0.081 Uiso 1 1 calc GR . . . .
C27 C 1.0325(3) 0.2093(2) 0.61708(12) 0.0431(6) Uani 1 1 d . . . . .
H27 H 1.0106 0.1889 0.6645 0.052 Uiso 1 1 calc R . . . .
C28 C 1.0398(4) 0.3046(3) 0.6149(2) 0.0669(9) Uani 1 1 d . . . . .
H28A H 1.0721 0.3236 0.5705 0.100 Uiso 1 1 calc GR . . . .
H28B H 1.0981 0.3087 0.6505 0.100 Uiso 1 1 calc GR . . . .
H28C H 0.9537 0.3430 0.6222 0.100 Uiso 1 1 calc GR . . . .
C29 C 1.1633(3) 0.1517(3) 0.6001(2) 0.0663(9) Uani 1 1 d . . . . .
H29A H 1.2285 0.1607 0.6298 0.099 Uiso 1 1 calc GR . . . .
H29B H 1.1842 0.1677 0.5527 0.099 Uiso 1 1 calc GR . . . .
H29C H 1.1619 0.0892 0.6069 0.099 Uiso 1 1 calc GR . . . .
C30 C 0.6816(3) 0.32812(17) 0.68568(15) 0.0472(6) Uani 1 1 d . . . . .
H30 H 0.7354 0.3531 0.6550 0.057 Uiso 1 1 calc R . . . .
C31 C 0.6846(3) 0.33560(17) 0.75556(16) 0.0472(6) Uani 1 1 d . . . . .
H31 H 0.7427 0.3644 0.7719 0.057 Uiso 1 1 calc R . . . .
C32 C 0.6038(3) 0.30146(16) 0.80108(14) 0.0420(5) Uani 1 1 d . . . . .
C33 C 0.5258(3) 0.25450(19) 0.77604(16) 0.0500(6) Uani 1 1 d . . . . .
H33 H 0.4730 0.2284 0.8066 0.060 Uiso 1 1 calc R . . . .
C34 C 0.5234(3) 0.2449(2) 0.70752(17) 0.0523(7) Uani 1 1 d . . . . .
H34 H 0.4703 0.2120 0.6917 0.063 Uiso 1 1 calc R . . . .
C35 C 0.5992(3) 0.28382(18) 0.66237(14) 0.0481(6) Uani 1 1 d . . . . .
H35 H 0.5945 0.2800 0.6152 0.058 Uiso 1 1 calc R . . . .
C36 C 0.5987(4) 0.3196(2) 0.87397(16) 0.0605(8) Uani 1 1 d . . . . .
H36A H 0.5452 0.3799 0.8776 0.091 Uiso 1 1 calc GR . . . .
H36B H 0.6860 0.3141 0.8899 0.091 Uiso 1 1 calc GR . . . .
H36C H 0.5615 0.2768 0.9019 0.091 Uiso 1 1 calc GR . . . .
C56 C 0.5705(8) 0.4793(8) 0.4917(4) 0.0614(19) Uani 0.5 1 d . . P A 1
H56A H 0.6193 0.4604 0.5348 0.074 Uiso 0.5 1 calc R . P A 1
H56B H 0.5760 0.4255 0.4694 0.074 Uiso 0.5 1 calc R . P A 1
C57 C 0.6329(12) 0.5380(7) 0.4477(6) 0.077(3) Uani 0.5 1 d . . P A 1
H57A H 0.6197 0.5944 0.4677 0.093 Uiso 0.5 1 calc R . P A 1
H57B H 0.5896 0.5520 0.4030 0.093 Uiso 0.5 1 calc R . P A 1
C58 C 0.7756(9) 0.5005(7) 0.4369(5) 0.073(2) Uani 0.5 1 d . . P A 1
H58A H 0.8079 0.5418 0.4046 0.109 Uiso 0.5 1 calc GR . P A 1
H58B H 0.7905 0.4434 0.4187 0.109 Uiso 0.5 1 calc GR . P A 1
H58C H 0.8209 0.4918 0.4802 0.109 Uiso 0.5 1 calc GR . P A 1
F6A F 0.8326(12) 0.4824(9) 0.9545(5) 0.066(3) Uani 0.4 1 d D U P B 2
C3A C 0.8038(9) 0.5423(5) 0.8980(4) 0.080(2) Uani 0.4 1 d D U P B 2
F4A F 0.7200(13) 0.5169(9) 0.8594(5) 0.062(3) Uani 0.4 1 d D U P B 2
C2A C 0.6387(8) 0.6333(6) 0.9718(4) 0.101(3) Uani 0.4 1 d D U P B 2
F2A F 0.5505(9) 0.7104(7) 0.9637(4) 0.081(2) Uani 0.4 1 d D U P B 2
F3A F 0.6876(11) 0.6213(8) 1.0337(5) 0.109(4) Uani 0.4 1 d D U P B 2
F1A F 0.5889(15) 0.5654(11) 0.9661(8) 0.121(4) Uani 0.4 1 d D U P B 2
F8A F 0.9215(11) 0.6116(9) 0.9866(6) 0.085(3) Uani 0.4 1 d D U P B 2
C4A C 0.8525(8) 0.6762(6) 0.9324(5) 0.093(3) Uani 0.4 1 d D U P B 2
F5A F 0.9118(11) 0.5451(8) 0.8610(6) 0.101(3) Uani 0.4 1 d D U P B 2
F9A F 0.7839(15) 0.7527(9) 0.9663(7) 0.115(4) Uani 0.4 1 d D U P B 2
F7A F 0.8964(10) 0.7022(8) 0.8646(5) 0.084(2) Uani 0.4 1 d D U P B 2
C58A C 0.7288(16) 0.5563(11) 0.4169(8) 0.111(4) Uani 0.5 1 d . . P C 2
H58D H 0.6965 0.5607 0.3707 0.166 Uiso 0.5 1 calc GR . P C 2
H58E H 0.8230 0.5356 0.4169 0.166 Uiso 0.5 1 calc GR . P C 2
H58F H 0.7022 0.6148 0.4332 0.166 Uiso 0.5 1 calc GR . P C 2
C57A C 0.6718(14) 0.4887(12) 0.4649(7) 0.101(4) Uani 0.5 1 d . . P C 2
H57C H 0.6844 0.4328 0.4443 0.121 Uiso 0.5 1 calc R . P C 2
H57D H 0.7170 0.4748 0.5091 0.121 Uiso 0.5 1 calc R . P C 2
C56A C 0.5314(11) 0.5291(8) 0.4752(4) 0.069(2) Uani 0.5 1 d . . P C 2
H56C H 0.4869 0.5399 0.4309 0.083 Uiso 0.5 1 calc R . P C 2
H56D H 0.5200 0.5872 0.4923 0.083 Uiso 0.5 1 calc R . P C 2
F1_1 F 0.7289(13) 0.5100(8) 0.8694(5) 0.105(4) Uani 0.6 1 d D U P B 1
F2_1 F 0.6042(6) 0.5418(4) 0.9473(4) 0.0775(16) Uani 0.6 1 d D U P B 1
F3_1 F 0.7993(9) 0.4866(7) 0.9687(5) 0.080(3) Uani 0.6 1 d D U P B 1
F4_1 F 0.9359(7) 0.5735(5) 0.8654(5) 0.107(3) Uani 0.6 1 d D U P B 1
F5_1 F 0.9107(7) 0.7071(5) 0.8930(3) 0.0845(18) Uani 0.6 1 d D U P B 1
F6_1 F 0.9571(6) 0.6068(6) 0.9592(4) 0.093(2) Uani 0.6 1 d D U P B 1
F7_1 F 0.7329(8) 0.7512(4) 0.9861(3) 0.084(2) Uani 0.6 1 d D U P B 1
F8_1 F 0.7500(8) 0.6246(5) 1.0379(3) 0.102(2) Uani 0.6 1 d D U P B 1
F9_1 F 0.5764(8) 0.7114(6) 0.9895(3) 0.103(3) Uani 0.6 1 d D U P B 1
O2_1 O 0.6763(2) 0.68901(13) 0.86350(10) 0.0527(5) Uani 1 1 d D . . . .
C1_1 C 0.7406(2) 0.63710(15) 0.91649(11) 0.0358(5) Uani 1 1 d D U . . .
C2_1 C 0.7178(4) 0.5425(3) 0.9264(2) 0.0411(9) Uani 0.6 1 d D U P B 1
C3_1 C 0.8859(4) 0.6286(3) 0.9069(3) 0.0547(12) Uani 0.6 1 d D U P B 1
C4_1 C 0.6950(6) 0.6809(3) 0.9819(2) 0.0544(12) Uani 0.6 1 d D U P B 1
F1_2 F 0.7616(7) 0.6910(6) 0.5514(3) 0.0761(16) Uani 0.6 1 d D U P D 1
F2_2 F 0.7023(5) 0.7942(3) 0.6161(2) 0.0638(10) Uani 0.6 1 d D U P D 1
F3_2 F 0.5811(5) 0.7105(4) 0.6049(3) 0.0837(16) Uani 0.6 1 d D U P D 1
F4_2 F 0.9643(4) 0.6835(3) 0.6366(2) 0.0755(11) Uani 0.6 1 d D U P D 1
F5_2 F 0.8692(4) 0.7363(3) 0.7239(2) 0.0734(10) Uani 0.6 1 d D U P D 1
F6_2 F 0.9699(5) 0.6003(4) 0.7281(3) 0.0805(16) Uani 0.6 1 d D U P D 1
F7_2 F 0.8987(4) 0.5356(3) 0.6064(2) 0.0706(10) Uani 0.6 1 d D U P D 1
F8_2 F 0.6999(5) 0.5358(3) 0.6223(2) 0.0779(11) Uani 0.6 1 d D U P D 1
F9_2 F 0.8340(4) 0.4901(2) 0.7054(2) 0.0638(9) Uani 0.6 1 d D U P D 1
O1_2 O 0.6888(4) 0.6473(2) 0.72491(17) 0.0399(7) Uani 0.6 1 d D U P D 1
C1_2 C 0.7669(6) 0.6460(5) 0.6712(3) 0.0278(13) Uani 0.6 1 d D U P D 1
C2_2 C 0.7009(6) 0.7097(4) 0.6091(3) 0.0475(15) Uani 0.6 1 d D U P D 1
C3_2 C 0.8923(5) 0.6686(4) 0.6895(3) 0.0500(11) Uani 0.6 1 d D U P D 1
C4_2 C 0.8031(6) 0.5501(4) 0.6517(3) 0.0516(12) Uani 0.6 1 d D U P D 1
F1_3 F 0.3068(5) 0.6489(4) 0.9022(2) 0.0922(13) Uani 0.6 1 d D U P D 1
F2_3 F 0.3780(7) 0.5208(4) 0.8722(4) 0.0746(18) Uani 0.6 1 d D U P D 1
F3_3 F 0.1867(4) 0.5984(4) 0.8431(3) 0.1003(16) Uani 0.6 1 d D U P D 1
F4_3 F 0.5059(5) 0.5107(3) 0.7558(3) 0.0894(14) Uani 0.6 1 d D U P D 1
F5_3 F 0.3072(7) 0.5260(4) 0.7362(3) 0.1084(18) Uani 0.6 1 d D U P D 1
F6_3 F 0.4169(6) 0.6055(4) 0.6755(2) 0.0904(13) Uani 0.6 1 d D U P D 1
F7_3 F 0.2125(8) 0.7752(5) 0.8040(5) 0.105(2) Uani 0.6 1 d D U P D 1
F8_3 F 0.3031(10) 0.7693(8) 0.7075(6) 0.091(3) Uani 0.6 1 d D U P D 1
F9_3 F 0.1531(8) 0.7138(7) 0.7365(6) 0.114(3) Uani 0.6 1 d D U P D 1
O1_3 O 0.4707(3) 0.6619(3) 0.8045(2) 0.0354(8) Uani 0.6 1 d D U P D 1
C1_3 C 0.3649(5) 0.6392(4) 0.7882(3) 0.0366(17) Uani 0.6 1 d D U P D 1
C2_3 C 0.3063(6) 0.6008(5) 0.8527(4) 0.0638(17) Uani 0.6 1 d D U P D 1
C3_3 C 0.3979(7) 0.5694(4) 0.7374(3) 0.0653(17) Uani 0.6 1 d D U P D 1
C4_3 C 0.2620(9) 0.7223(6) 0.7583(6) 0.074(3) Uani 0.6 1 d D U P D 1
F1_4 F 0.2461(9) 0.7952(6) 0.7900(5) 0.0644(18) Uani 0.4 1 d D U P D 2
F2_4 F 0.1752(11) 0.7044(9) 0.7217(5) 0.089(4) Uani 0.4 1 d D U P D 2
F3_4 F 0.3301(12) 0.7617(11) 0.6967(5) 0.058(2) Uani 0.4 1 d D U P D 2
F4_4 F 0.4462(5) 0.4972(3) 0.7578(4) 0.0623(15) Uani 0.4 1 d D U P D 2
F5_4 F 0.3448(6) 0.5924(4) 0.6797(3) 0.0678(13) Uani 0.4 1 d D U P D 2
F6_4 F 0.2416(5) 0.5415(4) 0.7648(4) 0.0741(17) Uani 0.4 1 d D U P D 2
F7_4 F 0.3820(14) 0.5453(7) 0.8873(6) 0.090(3) Uani 0.4 1 d D U P D 2
F8_4 F 0.2017(5) 0.6416(6) 0.8694(4) 0.088(2) Uani 0.4 1 d D U P D 2
F9_4 F 0.3694(5) 0.6784(4) 0.8965(3) 0.0666(13) Uani 0.4 1 d D U P D 2
O1_4 O 0.4854(5) 0.6492(4) 0.7780(3) 0.0304(12) Uani 0.4 1 d D U P D 2
C1_4 C 0.3616(7) 0.6461(6) 0.7835(4) 0.032(2) Uani 0.4 1 d D U P D 2
C2_4 C 0.2683(10) 0.7316(7) 0.7493(5) 0.042(2) Uani 0.4 1 d D U P D 2
C3_4 C 0.3475(7) 0.5681(5) 0.7467(4) 0.0481(18) Uani 0.4 1 d D U P D 2
C4_4 C 0.3276(8) 0.6270(7) 0.8587(4) 0.057(2) Uani 0.4 1 d D U P D 2
F1_5 F 0.9627(8) 0.6358(8) 0.6100(4) 0.126(3) Uani 0.4 1 d D U P D 2
F2_5 F 0.9209(9) 0.7257(7) 0.6857(5) 0.136(4) Uani 0.4 1 d D U P D 2
F3_5 F 0.9691(12) 0.5662(9) 0.7091(7) 0.147(5) Uani 0.4 1 d D U P D 2
F4_5 F 0.7671(14) 0.7796(7) 0.6093(8) 0.152(5) Uani 0.4 1 d D U P D 2
F5_5 F 0.7127(13) 0.6798(8) 0.5556(5) 0.120(4) Uani 0.4 1 d D U P D 2
F6_5 F 0.5807(10) 0.7381(10) 0.6251(5) 0.139(5) Uani 0.4 1 d D U P D 2
F7_5 F 0.6347(8) 0.5595(6) 0.6528(4) 0.109(3) Uani 0.4 1 d D U P D 2
F8_5 F 0.8344(11) 0.5136(5) 0.6247(5) 0.122(3) Uani 0.4 1 d D U P D 2
F9_5 F 0.7747(12) 0.5112(6) 0.7321(5) 0.128(3) Uani 0.4 1 d D U P D 2
O1_5 O 0.7241(5) 0.6759(4) 0.7326(3) 0.0440(13) Uani 0.4 1 d D U P D 2
C1_5 C 0.7727(12) 0.6491(9) 0.6735(5) 0.049(3) Uani 0.4 1 d D U P D 2
C2_5 C 0.9186(11) 0.6448(9) 0.6716(6) 0.104(4) Uani 0.4 1 d D U P D 2
C3_5 C 0.7061(13) 0.7134(10) 0.6135(6) 0.099(4) Uani 0.4 1 d D U P D 2
C4_5 C 0.7553(11) 0.5564(7) 0.6699(5) 0.086(3) Uani 0.4 1 d D U P 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
Al1 O4 1.7174(18) . ?
Al1 O2_1 1.7058(18) . ?
Al1 O1_2 1.735(3) . ?
Al1 O1_3 1.709(3) . ?
Al1 O1_4 1.716(4) . ?
Al1 O1_5 1.697(4) . ?
F1 C38 1.352(3) . ?
F2 C38 1.316(3) . ?
F3 C38 1.328(3) . ?
F4 C39 1.315(4) . ?
F5 C39 1.327(3) . ?
F6 C39 1.327(4) . ?
F7 C40 1.324(3) . ?
F8 C40 1.315(3) . ?
F9 C40 1.343(3) . ?
O4 C37 1.339(3) . ?
C37 C38 1.550(3) . ?
C37 C39 1.550(3) . ?
C37 C40 1.562(3) . ?
Mg1 N1 1.9847(18) . ?
Mg1 N2 1.9915(18) . ?
Mg1 C30 2.520(3) . ?
Mg1 C31 2.607(3) . ?
Mg1 C32 2.741(3) . ?
Mg1 C33 2.679(3) . ?
Mg1 C34 2.574(3) . ?
Mg1 C35 2.517(3) . ?
N1 C1 1.339(3) . ?
N1 C6 1.447(2) . ?
N2 C3 1.336(3) . ?
N2 C18 1.445(2) . ?
C1 C2 1.403(3) . ?
C1 C4 1.507(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.407(3) . ?
C3 C5 1.507(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.408(3) . ?
C6 C11 1.410(3) . ?
C7 C8 1.398(3) . ?
C7 C12 1.523(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.380(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.396(3) . ?
C11 C15 1.518(3) . ?
C12 H12 1.0000 . ?
C12 C13 1.535(3) . ?
C12 C14 1.532(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.532(4) . ?
C15 C17 1.516(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.408(3) . ?
C18 C23 1.408(3) . ?
C19 C20 1.397(3) . ?
C19 C24 1.520(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.381(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.395(3) . ?
C23 C27 1.520(3) . ?
C24 H24 1.0000 . ?
C24 C25 1.519(4) . ?
C24 C26 1.528(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 1.0000 . ?
C27 C28 1.518(5) . ?
C27 C29 1.512(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30 0.9500 . ?
C30 C31 1.409(4) . ?
C30 C35 1.386(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.394(4) . ?
C32 C33 1.395(4) . ?
C32 C36 1.506(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.389(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.390(5) . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C56 C56 1.527(18) 2_666 ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.471(16) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.512(15) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
F6A C3A 1.362(10) . ?
C3A F4A 1.368(11) . ?
C3A F5A 1.364(10) . ?
C3A C1_1 1.550(7) . ?
C2A F2A 1.324(9) . ?
C2A F3A 1.327(9) . ?
C2A F1A 1.334(9) . ?
C2A C1_1 1.535(7) . ?
F8A C4A 1.460(9) . ?
C4A F9A 1.464(9) . ?
C4A F7A 1.461(9) . ?
C4A C1_1 1.547(7) . ?
C58A H58D 0.9800 . ?
C58A H58E 0.9800 . ?
C58A H58F 0.9800 . ?
C58A C57A 1.58(2) . ?
C57A H57C 0.9900 . ?
C57A H57D 0.9900 . ?
C57A C56A 1.494(17) . ?
C56A C56A 1.529(19) 2_666 ?
C56A H56C 0.9900 . ?
C56A H56D 0.9900 . ?
F1_1 C2_1 1.287(10) . ?
F2_1 C2_1 1.282(7) . ?
F3_1 C2_1 1.307(8) . ?
F4_1 C3_1 1.273(8) . ?
F5_1 C3_1 1.328(7) . ?
F6_1 C3_1 1.270(8) . ?
F7_1 C4_1 1.290(8) . ?
F8_1 C4_1 1.378(7) . ?
F9_1 C4_1 1.250(8) . ?
O2_1 C1_1 1.339(3) . ?
C1_1 C2_1 1.562(4) . ?
C1_1 C3_1 1.542(4) . ?
C1_1 C4_1 1.550(4) . ?
F1_2 C2_2 1.325(7) . ?
F2_2 C2_2 1.358(7) . ?
F3_2 C2_2 1.292(7) . ?
F4_2 C3_2 1.321(6) . ?
F5_2 C3_2 1.299(6) . ?
F6_2 C3_2 1.344(7) . ?
F7_2 C4_2 1.336(7) . ?
F8_2 C4_2 1.355(7) . ?
F9_2 C4_2 1.324(6) . ?
O1_2 C1_2 1.336(5) . ?
C1_2 C2_2 1.553(7) . ?
C1_2 C3_2 1.549(7) . ?
C1_2 C4_2 1.550(8) . ?
F1_3 C2_3 1.313(8) . ?
F2_3 C2_3 1.310(8) . ?
F3_3 C2_3 1.319(7) . ?
F4_3 C3_3 1.310(8) . ?
F5_3 C3_3 1.334(7) . ?
F6_3 C3_3 1.325(8) . ?
F7_3 C4_3 1.311(10) . ?
F8_3 C4_3 1.313(10) . ?
F9_3 C4_3 1.308(9) . ?
O1_3 C1_3 1.341(5) . ?
C1_3 C2_3 1.538(4) . ?
C1_3 C3_3 1.545(4) . ?
C1_3 C4_3 1.542(4) . ?
F1_4 C2_4 1.331(10) . ?
F2_4 C2_4 1.345(10) . ?
F3_4 C2_4 1.328(10) . ?
F4_4 C3_4 1.323(8) . ?
F5_4 C3_4 1.340(9) . ?
F6_4 C3_4 1.341(8) . ?
F7_4 C4_4 1.328(11) . ?
F8_4 C4_4 1.329(9) . ?
F9_4 C4_4 1.336(9) . ?
O1_4 C1_4 1.347(6) . ?
C1_4 C2_4 1.545(5) . ?
C1_4 C3_4 1.546(5) . ?
C1_4 C4_4 1.540(5) . ?
F1_5 C2_5 1.308(11) . ?
F2_5 C2_5 1.343(12) . ?
F3_5 C2_5 1.352(12) . ?
F4_5 C3_5 1.364(12) . ?
F5_5 C3_5 1.317(12) . ?
F6_5 C3_5 1.323(12) . ?
F7_5 C4_5 1.340(11) . ?
F8_5 C4_5 1.334(10) . ?
F9_5 C4_5 1.341(11) . ?
O1_5 C1_5 1.340(7) . ?
C1_5 C2_5 1.554(12) . ?
C1_5 C3_5 1.529(12) . ?
C1_5 C4_5 1.531(12) . ?

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 Al1 O1_2 112.65(14) . . ?
O2_1 Al1 O4 109.44(10) . . ?
O2_1 Al1 O1_2 114.76(16) . . ?
O2_1 Al1 O1_3 104.16(16) . . ?
O2_1 Al1 O1_4 118.8(2) . . ?
O1_3 Al1 O4 108.60(17) . . ?
O1_3 Al1 O1_2 106.7(2) . . ?
O1_4 Al1 O4 112.0(2) . . ?
O1_5 Al1 O4 101.0(2) . . ?
O1_5 Al1 O2_1 102.6(2) . . ?
O1_5 Al1 O1_4 111.2(3) . . ?
C37 O4 Al1 153.14(17) . . ?
O4 C37 C38 109.5(2) . . ?
O4 C37 C39 112.1(2) . . ?
O4 C37 C40 107.59(19) . . ?
C38 C37 C40 109.29(19) . . ?
C39 C37 C38 109.03(19) . . ?
C39 C37 C40 109.3(2) . . ?
F1 C38 C37 112.6(2) . . ?
F2 C38 F1 107.2(2) . . ?
F2 C38 F3 108.5(2) . . ?
F2 C38 C37 111.27(19) . . ?
F3 C38 F1 106.1(2) . . ?
F3 C38 C37 111.0(2) . . ?
F4 C39 F5 108.2(2) . . ?
F4 C39 F6 108.2(3) . . ?
F4 C39 C37 112.4(2) . . ?
F5 C39 F6 106.7(2) . . ?
F5 C39 C37 111.2(2) . . ?
F6 C39 C37 109.9(2) . . ?
F7 C40 F9 107.1(2) . . ?
F7 C40 C37 111.2(2) . . ?
F8 C40 F7 108.0(2) . . ?
F8 C40 F9 106.6(2) . . ?
F8 C40 C37 111.6(2) . . ?
F9 C40 C37 112.2(2) . . ?
N1 Mg1 N2 100.05(8) . . ?
N1 Mg1 C30 135.90(10) . . ?
N1 Mg1 C31 108.37(9) . . ?
N1 Mg1 C32 99.93(8) . . ?
N1 Mg1 C33 113.53(9) . . ?
N1 Mg1 C34 141.95(10) . . ?
N1 Mg1 C35 163.77(9) . . ?
N2 Mg1 C30 104.21(9) . . ?
N2 Mg1 C31 133.05(9) . . ?
N2 Mg1 C32 158.48(8) . . ?
N2 Mg1 C33 141.27(9) . . ?
N2 Mg1 C34 111.26(10) . . ?
N2 Mg1 C35 95.03(9) . . ?
C30 Mg1 C31 31.86(10) . . ?
C30 Mg1 C32 55.13(9) . . ?
C30 Mg1 C33 64.52(9) . . ?
C30 Mg1 C34 56.48(10) . . ?
C31 Mg1 C32 30.09(9) . . ?
C31 Mg1 C33 53.73(10) . . ?
C33 Mg1 C32 29.80(10) . . ?
C34 Mg1 C31 64.85(10) . . ?
C34 Mg1 C32 54.34(10) . . ?
C34 Mg1 C33 30.60(10) . . ?
C35 Mg1 C30 31.96(10) . . ?
C35 Mg1 C31 56.10(10) . . ?
C35 Mg1 C32 64.35(9) . . ?
C35 Mg1 C33 54.94(10) . . ?
C35 Mg1 C34 31.67(10) . . ?
C1 N1 Mg1 117.33(14) . . ?
C1 N1 C6 119.79(17) . . ?
C6 N1 Mg1 122.88(13) . . ?
C3 N2 Mg1 117.56(13) . . ?
C3 N2 C18 119.45(17) . . ?
C18 N2 Mg1 122.58(13) . . ?
N1 C1 C2 124.52(18) . . ?
N1 C1 C4 120.64(18) . . ?
C2 C1 C4 114.84(18) . . ?
C1 C2 H2 114.4 . . ?
C1 C2 C3 131.21(19) . . ?
C3 C2 H2 114.4 . . ?
N2 C3 C2 124.26(18) . . ?
N2 C3 C5 120.97(19) . . ?
C2 C3 C5 114.78(19) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 120.84(19) . . ?
C7 C6 C11 121.01(19) . . ?
C11 C6 N1 118.05(19) . . ?
C6 C7 C12 123.64(19) . . ?
C8 C7 C6 118.0(2) . . ?
C8 C7 C12 118.4(2) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.6(2) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.8(2) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.2(2) . . ?
C11 C10 H10 119.4 . . ?
C6 C11 C15 121.71(19) . . ?
C10 C11 C6 118.5(2) . . ?
C10 C11 C15 119.8(2) . . ?
C7 C12 H12 108.2 . . ?
C7 C12 C13 112.0(2) . . ?
C7 C12 C14 110.7(2) . . ?
C13 C12 H12 108.2 . . ?
C14 C12 H12 108.2 . . ?
C14 C12 C13 109.5(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15 107.3 . . ?
C11 C15 C16 113.7(2) . . ?
C16 C15 H15 107.3 . . ?
C17 C15 C11 110.9(2) . . ?
C17 C15 H15 107.3 . . ?
C17 C15 C16 109.8(2) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N2 121.32(19) . . ?
C23 C18 N2 118.18(19) . . ?
C23 C18 C19 120.40(19) . . ?
C18 C19 C24 122.35(19) . . ?
C20 C19 C18 118.7(2) . . ?
C20 C19 C24 119.0(2) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.2(2) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.6(2) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.4(2) . . ?
C23 C22 H22 119.3 . . ?
C18 C23 C27 122.2(2) . . ?
C22 C23 C18 118.6(2) . . ?
C22 C23 C27 119.1(2) . . ?
C19 C24 H24 108.2 . . ?
C19 C24 C26 112.6(2) . . ?
C25 C24 C19 111.4(2) . . ?
C25 C24 H24 108.2 . . ?
C25 C24 C26 108.2(2) . . ?
C26 C24 H24 108.2 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27 107.9 . . ?
C28 C27 C23 112.4(3) . . ?
C28 C27 H27 107.9 . . ?
C29 C27 C23 111.3(2) . . ?
C29 C27 H27 107.9 . . ?
C29 C27 C28 109.2(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Mg1 C30 H30 119.2 . . ?
C31 C30 Mg1 77.48(15) . . ?
C31 C30 H30 120.4 . . ?
C35 C30 Mg1 73.89(15) . . ?
C35 C30 H30 120.4 . . ?
C35 C30 C31 119.1(3) . . ?
Mg1 C31 H31 120.6 . . ?
C30 C31 Mg1 70.67(15) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 Mg1 80.29(15) . . ?
C32 C31 C30 121.2(3) . . ?
C32 C31 H31 119.4 . . ?
C31 C32 Mg1 69.62(14) . . ?
C31 C32 C33 117.9(3) . . ?
C31 C32 C36 119.7(3) . . ?
C33 C32 Mg1 72.62(15) . . ?
C33 C32 C36 122.3(3) . . ?
C36 C32 Mg1 131.22(18) . . ?
Mg1 C33 H33 124.3 . . ?
C32 C33 Mg1 77.58(16) . . ?
C32 C33 H33 119.2 . . ?
C34 C33 Mg1 70.52(16) . . ?
C34 C33 C32 121.7(3) . . ?
C34 C33 H33 119.2 . . ?
Mg1 C34 H34 120.0 . . ?
C33 C34 Mg1 78.88(17) . . ?
C33 C34 H34 120.3 . . ?
C33 C34 C35 119.5(3) . . ?
C35 C34 Mg1 71.90(16) . . ?
C35 C34 H34 120.3 . . ?
Mg1 C35 H35 120.8 . . ?
C30 C35 Mg1 74.15(15) . . ?
C30 C35 C34 120.5(3) . . ?
C30 C35 H35 119.8 . . ?
C34 C35 Mg1 76.43(16) . . ?
C34 C35 H35 119.8 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C56 C56 H56A 108.5 2_666 . ?
C56 C56 H56B 108.5 2_666 . ?
H56A C56 H56B 107.5 . . ?
C57 C56 C56 114.9(14) . 2_666 ?
C57 C56 H56A 108.5 . . ?
C57 C56 H56B 108.5 . . ?
C56 C57 H57A 108.5 . . ?
C56 C57 H57B 108.5 . . ?
C56 C57 C58 115.0(12) . . ?
H57A C57 H57B 107.5 . . ?
C58 C57 H57A 108.5 . . ?
C58 C57 H57B 108.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
F6A C3A F4A 108.1(7) . . ?
F6A C3A F5A 111.2(7) . . ?
F6A C3A C1_1 111.5(8) . . ?
F4A C3A C1_1 109.2(8) . . ?
F5A C3A F4A 109.1(7) . . ?
F5A C3A C1_1 107.7(8) . . ?
F2A C2A F3A 108.7(8) . . ?
F2A C2A F1A 112.1(12) . . ?
F2A C2A C1_1 106.9(6) . . ?
F3A C2A F1A 107.1(8) . . ?
F3A C2A C1_1 112.3(8) . . ?
F1A C2A C1_1 109.8(9) . . ?
F8A C4A F9A 104.9(10) . . ?
F8A C4A F7A 129.6(9) . . ?
F8A C4A C1_1 102.7(7) . . ?
F9A C4A C1_1 101.3(8) . . ?
F7A C4A F9A 112.3(10) . . ?
F7A C4A C1_1 102.0(6) . . ?
H58D C58A H58E 109.5 . . ?
H58D C58A H58F 109.5 . . ?
H58E C58A H58F 109.5 . . ?
C57A C58A H58D 109.5 . . ?
C57A C58A H58E 109.5 . . ?
C57A C58A H58F 109.5 . . ?
C58A C57A H57C 109.9 . . ?
C58A C57A H57D 109.9 . . ?
H57C C57A H57D 108.3 . . ?
C56A C57A C58A 108.9(15) . . ?
C56A C57A H57C 109.9 . . ?
C56A C57A H57D 109.9 . . ?
C57A C56A C56A 113.1(16) . 2_666 ?
C57A C56A H56C 109.0 . . ?
C57A C56A H56D 109.0 . . ?
C56A C56A H56C 109.0 2_666 . ?
C56A C56A H56D 109.0 2_666 . ?
H56C C56A H56D 107.8 . . ?
C1_1 O2_1 Al1 152.23(18) . . ?
C2A C1_1 C3A 109.5(5) . . ?
C2A C1_1 C4A 117.6(6) . . ?
C4A C1_1 C3A 106.3(5) . . ?
O2_1 C1_1 C3A 111.0(3) . . ?
O2_1 C1_1 C2A 105.3(4) . . ?
O2_1 C1_1 C4A 107.2(4) . . ?
O2_1 C1_1 C2_1 113.1(2) . . ?
O2_1 C1_1 C3_1 109.2(3) . . ?
O2_1 C1_1 C4_1 108.8(3) . . ?
C3_1 C1_1 C2_1 109.2(3) . . ?
C3_1 C1_1 C4_1 108.9(3) . . ?
C4_1 C1_1 C2_1 107.6(3) . . ?
F1_1 C2_1 F3_1 107.4(8) . . ?
F1_1 C2_1 C1_1 110.3(6) . . ?
F2_1 C2_1 F1_1 104.9(7) . . ?
F2_1 C2_1 F3_1 107.3(6) . . ?
F2_1 C2_1 C1_1 113.5(4) . . ?
F3_1 C2_1 C1_1 113.0(5) . . ?
F4_1 C3_1 F5_1 114.2(6) . . ?
F4_1 C3_1 C1_1 111.7(5) . . ?
F5_1 C3_1 C1_1 112.1(5) . . ?
F6_1 C3_1 F4_1 106.1(7) . . ?
F6_1 C3_1 F5_1 93.8(6) . . ?
F6_1 C3_1 C1_1 117.9(5) . . ?
F7_1 C4_1 F8_1 103.5(6) . . ?
F7_1 C4_1 C1_1 113.4(5) . . ?
F8_1 C4_1 C1_1 109.9(4) . . ?
F9_1 C4_1 F7_1 99.9(7) . . ?
F9_1 C4_1 F8_1 111.6(6) . . ?
F9_1 C4_1 C1_1 117.3(5) . . ?
C1_2 O1_2 Al1 149.3(4) . . ?
O1_2 C1_2 C2_2 112.4(5) . . ?
O1_2 C1_2 C3_2 110.6(4) . . ?
O1_2 C1_2 C4_2 107.0(5) . . ?
C3_2 C1_2 C2_2 110.2(5) . . ?
C3_2 C1_2 C4_2 108.2(5) . . ?
C4_2 C1_2 C2_2 108.2(4) . . ?
F1_2 C2_2 F2_2 106.1(5) . . ?
F1_2 C2_2 C1_2 112.5(6) . . ?
F2_2 C2_2 C1_2 109.9(5) . . ?
F3_2 C2_2 F1_2 110.6(6) . . ?
F3_2 C2_2 F2_2 106.2(6) . . ?
F3_2 C2_2 C1_2 111.2(5) . . ?
F4_2 C3_2 F6_2 104.0(5) . . ?
F4_2 C3_2 C1_2 114.0(4) . . ?
F5_2 C3_2 F4_2 108.6(5) . . ?
F5_2 C3_2 F6_2 106.6(5) . . ?
F5_2 C3_2 C1_2 112.0(4) . . ?
F6_2 C3_2 C1_2 111.0(5) . . ?
F7_2 C4_2 F8_2 106.3(5) . . ?
F7_2 C4_2 C1_2 113.0(4) . . ?
F8_2 C4_2 C1_2 108.9(5) . . ?
F9_2 C4_2 F7_2 109.2(5) . . ?
F9_2 C4_2 F8_2 107.1(5) . . ?
F9_2 C4_2 C1_2 112.0(5) . . ?
C1_3 O1_3 Al1 154.4(4) . . ?
O1_3 C1_3 C2_3 109.6(5) . . ?
O1_3 C1_3 C3_3 110.7(5) . . ?
O1_3 C1_3 C4_3 109.9(6) . . ?
C2_3 C1_3 C3_3 109.3(5) . . ?
C2_3 C1_3 C4_3 106.7(6) . . ?
C4_3 C1_3 C3_3 110.6(6) . . ?
F1_3 C2_3 F3_3 108.4(6) . . ?
F1_3 C2_3 C1_3 110.2(5) . . ?
F2_3 C2_3 F1_3 107.0(6) . . ?
F2_3 C2_3 F3_3 110.0(6) . . ?
F2_3 C2_3 C1_3 109.1(6) . . ?
F3_3 C2_3 C1_3 112.1(5) . . ?
F4_3 C3_3 F5_3 107.4(6) . . ?
F4_3 C3_3 F6_3 106.4(6) . . ?
F4_3 C3_3 C1_3 109.2(5) . . ?
F5_3 C3_3 C1_3 111.8(5) . . ?
F6_3 C3_3 F5_3 110.0(6) . . ?
F6_3 C3_3 C1_3 111.7(5) . . ?
F7_3 C4_3 F8_3 108.1(9) . . ?
F7_3 C4_3 C1_3 112.5(8) . . ?
F8_3 C4_3 C1_3 114.1(9) . . ?
F9_3 C4_3 F7_3 96.9(9) . . ?
F9_3 C4_3 F8_3 104.1(9) . . ?
F9_3 C4_3 C1_3 119.5(8) . . ?
C1_4 O1_4 Al1 149.1(5) . . ?
O1_4 C1_4 C2_4 112.2(7) . . ?
O1_4 C1_4 C3_4 107.8(6) . . ?
O1_4 C1_4 C4_4 109.7(6) . . ?
C2_4 C1_4 C3_4 107.5(7) . . ?
C4_4 C1_4 C2_4 111.6(7) . . ?
C4_4 C1_4 C3_4 107.8(7) . . ?
F1_4 C2_4 F2_4 124.0(11) . . ?
F1_4 C2_4 C1_4 110.3(8) . . ?
F2_4 C2_4 C1_4 105.3(9) . . ?
F3_4 C2_4 F1_4 104.4(10) . . ?
F3_4 C2_4 F2_4 104.7(9) . . ?
F3_4 C2_4 C1_4 107.0(10) . . ?
F4_4 C3_4 F5_4 106.1(7) . . ?
F4_4 C3_4 F6_4 106.4(6) . . ?
F4_4 C3_4 C1_4 112.7(7) . . ?
F5_4 C3_4 F6_4 109.0(7) . . ?
F5_4 C3_4 C1_4 108.9(6) . . ?
F6_4 C3_4 C1_4 113.4(6) . . ?
F7_4 C4_4 F8_4 106.8(9) . . ?
F7_4 C4_4 F9_4 103.7(8) . . ?
F7_4 C4_4 C1_4 115.1(9) . . ?
F8_4 C4_4 F9_4 106.9(7) . . ?
F8_4 C4_4 C1_4 112.9(7) . . ?
F9_4 C4_4 C1_4 110.7(6) . . ?
C1_5 O1_5 Al1 151.9(7) . . ?
O1_5 C1_5 C2_5 108.5(9) . . ?
O1_5 C1_5 C3_5 111.2(10) . . ?
O1_5 C1_5 C4_5 108.1(8) . . ?
C3_5 C1_5 C2_5 108.9(9) . . ?
C3_5 C1_5 C4_5 110.5(10) . . ?
C4_5 C1_5 C2_5 109.5(10) . . ?
F1_5 C2_5 F2_5 108.0(11) . . ?
F1_5 C2_5 F3_5 106.2(11) . . ?
F1_5 C2_5 C1_5 109.6(9) . . ?
F2_5 C2_5 F3_5 127.3(13) . . ?
F2_5 C2_5 C1_5 103.2(9) . . ?
F3_5 C2_5 C1_5 101.6(10) . . ?
F4_5 C3_5 C1_5 103.2(11) . . ?
F5_5 C3_5 F4_5 111.1(13) . . ?
F5_5 C3_5 F6_5 102.8(11) . . ?
F5_5 C3_5 C1_5 115.4(11) . . ?
F6_5 C3_5 F4_5 115.4(13) . . ?
F6_5 C3_5 C1_5 109.4(11) . . ?
F7_5 C4_5 F9_5 106.0(9) . . ?
F7_5 C4_5 C1_5 111.8(9) . . ?
F8_5 C4_5 F7_5 107.6(10) . . ?
F8_5 C4_5 F9_5 111.2(10) . . ?
F8_5 C4_5 C1_5 111.8(8) . . ?
F9_5 C4_5 C1_5 108.3(9) . . ?

_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_s17msh154
_database_code_depnum_ccdc_archive 'CCDC 1838034'
_audit_update_record             
;
2018-06-07 deposited with the CCDC.
2018-08-15 downloaded from the CCDC.
;
_audit_creation_date             2018-06-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C35 H47 Ca N2, Al C16 F36 O4'
_chemical_formula_sum            'C51 H47 Al Ca F36 N2 O4'
_chemical_formula_weight         1502.96
_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 0.0181 0.0091 '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'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.3641 1.2855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   20.9248(10)
_cell_length_b                   24.8726(10)
_cell_length_c                   12.2476(6)
_cell_angle_alpha                90
_cell_angle_beta                 103.767(5)
_cell_angle_gamma                90
_cell_volume                     6191.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4632
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      68.1170
_cell_measurement_theta_min      4.2250
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.431
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3024
_exptl_crystal_size_max          0.141
_exptl_crystal_size_mid          0.054
_exptl_crystal_size_min          0.031
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20064
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.507
_diffrn_reflns_theta_min         2.808
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4170
_reflns_number_total             5829
_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       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     671
_refine_ls_number_reflns         5829
_refine_ls_number_restraints     455
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0764
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1170P)²+15.4038P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2013
_refine_ls_wR_factor_ref         0.2255
_refine_special_details          
;
The asymmetric unit in s17msh154 comprises half of a cation and half 
of a [Al{OC(CF3)3 }4]- anion. The calcium centre, C3 C16, H3 and H16 
in the former are coincident with a crystallographic 2-fold rotation 
axis. The orientation of the isopropyl group based on C10 is such 
that an interaction between Ca1 and H12C is facilitated. Although 
the hydrogen atoms attached to C12 have been included at calculated 
positions, their associated Uiso values indicate credibility with 
respect to their locations. However, a comparison between the 
C4-C5-C10-C12 and C4-C9-C13-C15 torsion angles [111.6 and 125.8
degrees, respectively] provides perhaps more solid proof of 
conformational adaptation to permit an agostic contact to H1C. 

Unsurprisingly, disorder was rampant in the half of the anion present 
in the asymmetric unit, which presents has an aluminium centre with 
half site-occupancy, one complete  -OC(CF3)3 moiety, and two half 
-OC(CF3)3 fragments. The metal centre is coincident with a 
crystallographic mirror plane, as are the oxygen atoms and the 
carbons to which they are bound in each of the two dendrite halves. 
All three -CCF3 groups in residue 4 are disordered in a 50:50 ratio, 
either side of the mirror. In residue 3, one of the -CCF3 units is 
bisected by the mirror and the fluorines therein are also disordered, 
while the other -CCF3 moiety is disordered in a 55:45 ratio. The 
complete -OC(CF3)3 was also modelled for disorder, (55:45 ratio), 
and was modelled using the FragmentDB plugin for Olex2, which is a 
GUI-specific implementation of the invaluable DSR refinement package 
by Kratzert et al.

There are some small solvent accessible voids in the unit cell,
but no evidence of appreciable electron-density associated with same.

F-DB ref:    Kratzert, D., Holstein, J.J. & Krossing, I. (2015). 
                  J. Appl. Cryst. 48, 933-938. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H) groups, All C(H,H,H) groups
2. Restrained distances
 O1_2-C1_2
 1.35 with sigma of 0.02
 C1_2-C2_2 \\sim C1_2-C3_2 \\sim C1_2-C4_2
 with sigma of 0.02
 F1_2-C2_2 \\sim F2_2-C2_2 \\sim F3_2-C2_2 \\sim F4_2-C3_2 \\sim F5_2-C3_2
\\sim F6_2-C3_2 \\sim F7_2-
 C4_2 \\sim F8_2-C4_2 \\sim F9_2-C4_2
 with sigma of 0.02
 C2_2-C3_2 \\sim C3_2-C4_2 \\sim C2_2-C4_2
 with sigma of 0.04
 O1_2-C2_2 \\sim O1_2-C3_2 \\sim O1_2-C4_2
 with sigma of 0.04
 F1_2-F2_2 \\sim F2_2-F3_2 \\sim F3_2-F1_2 \\sim F4_2-F5_2 \\sim F5_2-F6_2
\\sim F6_2-F4_2 \\sim F7_2-
 F8_2 \\sim F8_2-F9_2 \\sim F9_2-F7_2
 with sigma of 0.04
 F1_2-C1_2 \\sim F2_2-C1_2 \\sim F3_2-C1_2 \\sim F4_2-C1_2 \\sim F5_2-C1_2
\\sim F6_2-C1_2 \\sim F7_2-
 C1_2 \\sim F8_2-C1_2 \\sim F9_2-C1_2
 with sigma of 0.1
 F3A-C2A \\sim F3_3-C2_3 \\sim F1A-C2A \\sim F1_3-C2_3 \\sim F2A-C2A \\sim
F2_3-C2_3
 with sigma of 0.01
 C2A-C1_3 \\sim C2_3-C1_3
 with sigma of 0.005
 F1-C3_3 \\sim F5_3-C3_3 \\sim F3-C3_3 \\sim F4_3-C3_3
 with sigma of 0.005
 F2_4-C2_4 \\sim F1_4-C2_4 \\sim F3_4-C2_4 \\sim F4_4-C3_4 \\sim F6_4-C3_4
\\sim F5_4-C3_4 \\sim F8_4-
 C4_4 \\sim F9_4-C4_4 \\sim F7_4-C4_4
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
O1_2 \\sim C1_2 \\sim C2_2 \\sim F1_2 \\sim F2_2 \\sim F3_2 \\sim C3_2 \\sim
F4_2 \\sim F5_2 \\sim F6_2 \\sim C4_2 \\sim F7_2 \\sim F8_2 \\sim F9_2: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08
F4_3 \\sim F1 \\sim F5_3 \\sim F3: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.01
Uanis(C1_1) = Uanis(C1_2)
4. Rigid body (RIGU) restrains
 F1_2, F2_2, F3_2, F4_2, F5_2, F6_2, F7_2, F8_2, F9_2, O1_2, C1_2, C2_2, C3_2,
 C4_2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F1A, F2A, F3A, C2A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F1_3, F2_3, F3_3, C2_3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F4_4, F5_4, F6_4, C3_4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F7_4, F8_4, F9_4, C4_4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: F1A(0.45) F2A(0.45) F3A(0.45) C2A(0.45) F1(0.25) F3(0.5) F1(0.55)
 F2(0.55) F3(0.55) F4(0.55) F5(0.55) F6(0.55) F7(0.55) F8(0.55) F9(0.55)
 O1(0.55) C1(0.55) C2(0.55) C3(0.55) C4(0.55) F1(0.45) F2(0.45) F3(0.45)
 F4(0.45) F5(0.45) F6(0.45) F7(0.45) F8(0.45) F9(0.45) O1(0.45) C1(0.45)
 C2(0.45) C3(0.45) C4(0.45) F1(0.55) F2(0.55) F3(0.55) F4(0.25) F5(0.5)
 C2(0.55) F2(0.5) F3(0.5) F4(0.5) F5(0.5) F6(0.5) F7(0.5) F8(0.5) F9(0.5)
 C2(0.5) C3(0.5) C4(0.5)
6.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C16(H16), C17(H17), C18(H18)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C8(H8)
6.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,
 H14C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Ca1 Ca 0.5000 0.82275(4) 0.5000 0.0572(4) Uani 1 2 d S T P . .
N1 N 0.44359(13) 0.75194(10) 0.5402(2) 0.0321(6) Uani 1 1 d . . . . .
C1 C 0.39920(18) 0.66362(15) 0.5725(3) 0.0426(8) Uani 1 1 d . . . . .
H1A H 0.4039 0.6672 0.6521 0.064 Uiso 1 1 calc GR . . . .
H1B H 0.4065 0.6269 0.5549 0.064 Uiso 1 1 calc GR . . . .
H1C H 0.3556 0.6742 0.5337 0.064 Uiso 1 1 calc GR . . . .
C2 C 0.44887(15) 0.69913(13) 0.5362(3) 0.0320(7) Uani 1 1 d . . . . .
C3 C 0.5000 0.67381(18) 0.5000 0.0338(10) Uani 1 2 d S T P . .
H3 H 0.5000 0.6364 0.5000 0.041 Uiso 1 2 calc RS T P . .
C4 C 0.39077(16) 0.78029(13) 0.5681(3) 0.0335(7) Uani 1 1 d . . . . .
C5 C 0.33659(16) 0.79579(14) 0.4808(3) 0.0350(7) Uani 1 1 d . . . . .
C6 C 0.29261(18) 0.83341(15) 0.5049(3) 0.0430(8) Uani 1 1 d . . . . .
H6 H 0.2569 0.8442 0.4483 0.052 Uiso 1 1 calc R . . . .
C7 C 0.3011(2) 0.85513(16) 0.6116(3) 0.0504(10) Uani 1 1 d . . . . .
H7 H 0.2722 0.8812 0.6256 0.061 Uiso 1 1 calc R . . . .
C8 C 0.3526(2) 0.83785(17) 0.6969(3) 0.0511(10) Uani 1 1 d . . . . .
H8 H 0.3569 0.8515 0.7689 0.061 Uiso 1 1 calc R . . . .
C9 C 0.39818(18) 0.80056(15) 0.6781(3) 0.0398(8) Uani 1 1 d . . . . .
C10 C 0.32679(17) 0.77147(15) 0.3635(3) 0.0390(8) Uani 1 1 d . . . . .
H10 H 0.3384 0.7333 0.3737 0.047 Uiso 1 1 calc R . . . .
C11 C 0.25595(19) 0.77403(17) 0.2959(3) 0.0488(9) Uani 1 1 d . . . . .
H11A H 0.2275 0.7604 0.3404 0.073 Uiso 1 1 calc GR . . . .
H11B H 0.2511 0.7527 0.2291 0.073 Uiso 1 1 calc GR . . . .
H11C H 0.2445 0.8106 0.2754 0.073 Uiso 1 1 calc GR . . . .
C12 C 0.3722(2) 0.7961(2) 0.2967(3) 0.0567(11) Uani 1 1 d . . . . .
H12A H 0.3687 0.8345 0.2979 0.085 Uiso 1 1 calc GR . . . .
H12B H 0.3597 0.7836 0.2204 0.085 Uiso 1 1 calc GR . . . .
H12C H 0.4167 0.7856 0.3295 0.11(2) Uiso 1 1 calc GR . . . .
C13 C 0.45150(19) 0.77987(17) 0.7756(3) 0.0473(9) Uani 1 1 d . . . . .
H13 H 0.4798 0.7557 0.7449 0.057 Uiso 1 1 calc R . . . .
C14 C 0.4216(2) 0.7474(2) 0.8563(4) 0.0658(13) Uani 1 1 d . . . . .
H14A H 0.3916 0.7697 0.8845 0.099 Uiso 1 1 calc GR . . . .
H14B H 0.4559 0.7350 0.9179 0.099 Uiso 1 1 calc GR . . . .
H14C H 0.3983 0.7171 0.8175 0.099 Uiso 1 1 calc GR . . . .
C15 C 0.4947(2) 0.82483(19) 0.8387(3) 0.0561(11) Uani 1 1 d . . . . .
H15A H 0.5151 0.8439 0.7877 0.084 Uiso 1 1 calc GR . . . .
H15B H 0.5282 0.8097 0.8983 0.084 Uiso 1 1 calc GR . . . .
H15C H 0.4682 0.8492 0.8697 0.084 Uiso 1 1 calc GR . . . .
C16 C 0.5484(4) 0.9272(2) 0.5960(6) 0.0860(19) Uani 1 1 d . . . . .
H16 H 0.5831 0.9288 0.6656 0.103 Uiso 1 1 calc R . . . .
C17 C 0.5648(3) 0.92706(18) 0.4947(7) 0.0848(18) Uani 1 1 d . . . . .
H17 H 0.6111 0.9286 0.4914 0.102 Uiso 1 1 calc R . . . .
C18 C 0.5169(4) 0.92710(19) 0.3992(6) 0.0877(19) Uani 1 1 d . . . . .
H18 H 0.5285 0.9286 0.3262 0.105 Uiso 1 1 calc R . . . .
Al1 Al 0.20547(7) 1.0000 -0.00614(11) 0.0328(3) Uani 1 2 d S T P . .
F1A F 0.3431(7) 1.0870(4) 0.0223(12) 0.142(4) Uani 0.45 1 d D U . A 2
F2A F 0.4406(5) 1.0458(7) 0.0433(16) 0.148(5) Uani 0.45 1 d D U . A 2
F3A F 0.3749(5) 1.0284(4) 0.1635(8) 0.126(3) Uani 0.45 1 d D U . A 2
C2A C 0.3797(5) 1.0436(4) 0.0603(9) 0.112(5) Uani 0.45 1 d D U . A 2
F1 F 0.4209(5) 1.0241(6) -0.1374(19) 0.087(4) Uani 0.25 1 d D U . A 2
F3 F 0.3552(5) 0.9508(2) -0.1776(9) 0.104(2) Uani 0.5 1 d D U . A 2
F1_1 F 0.1695(5) 0.8100(3) -0.0844(10) 0.128(3) Uani 0.55 1 d . . . B 1
F2_1 F 0.2135(4) 0.8691(3) 0.0386(6) 0.108(2) Uani 0.55 1 d . . . B 1
F3_1 F 0.2413(5) 0.8559(6) -0.1085(8) 0.145(5) Uani 0.55 1 d . . . B 1
F4_1 F 0.0449(4) 0.8491(4) -0.1819(9) 0.121(3) Uani 0.55 1 d . . . B 1
F5_1 F 0.0700(4) 0.8705(6) -0.0108(11) 0.094(3) Uani 0.55 1 d . . . B 1
F6_1 F 0.0297(3) 0.9267(4) -0.1215(8) 0.103(3) Uani 0.55 1 d . . . B 1
F7_1 F 0.1968(7) 0.9376(6) -0.2436(10) 0.114(5) Uani 0.55 1 d . . . B 1
F8_1 F 0.0906(6) 0.9362(5) -0.2979(9) 0.154(5) Uani 0.55 1 d . . . B 1
F9_1 F 0.1387(8) 0.8701(7) -0.3019(10) 0.125(6) Uani 0.55 1 d . . . B 1
O1_1 O 0.1533(4) 0.9520(3) -0.0763(6) 0.0558(18) Uani 0.55 1 d . . . B 1
C1_1 C 0.1409(8) 0.9008(7) -0.1197(14) 0.0568(13) Uani 0.55 1 d . . . B 1
C2_1 C 0.0714(5) 0.8900(4) -0.1050(10) 0.071(2) Uani 0.55 1 d . . . B 1
C3_1 C 0.1889(5) 0.8556(5) -0.0719(11) 0.080(3) Uani 0.55 1 d . . . B 1
C4_1 C 0.1381(6) 0.9116(6) -0.2459(12) 0.085(3) Uani 0.55 1 d . . . B 1
F1_2 F 0.0655(7) 0.9540(7) -0.2565(11) 0.172(5) Uani 0.45 1 d D U . B 2
F2_2 F 0.0254(6) 0.8824(6) -0.2036(13) 0.141(5) Uani 0.45 1 d D U . B 2
F3_2 F 0.0476(5) 0.9487(4) -0.0807(10) 0.098(3) Uani 0.45 1 d D U . B 2
F4_2 F 0.1896(5) 0.8377(3) 0.0243(9) 0.113(3) Uani 0.45 1 d D U . B 2
F5_2 F 0.0914(9) 0.8619(9) 0.0166(17) 0.149(7) Uani 0.45 1 d D U . B 2
F6_2 F 0.1201(8) 0.8080(4) -0.1204(11) 0.154(5) Uani 0.45 1 d D U . B 2
F7_2 F 0.2268(6) 0.8663(6) -0.1688(10) 0.129(4) Uani 0.45 1 d D U . B 2
F8_2 F 0.1320(9) 0.8556(7) -0.2853(16) 0.131(6) Uani 0.45 1 d D U . B 2
F9_2 F 0.1801(10) 0.9342(7) -0.2736(14) 0.118(5) Uani 0.45 1 d D U . B 2
O1_2 O 0.1747(4) 0.9381(3) -0.0369(7) 0.050(2) Uani 0.45 1 d D U . B 2
C1_2 C 0.1377(8) 0.9043(8) -0.1142(15) 0.0568(13) Uani 0.45 1 d D U . B 2
C2_2 C 0.0661(7) 0.9224(6) -0.1627(11) 0.111(4) Uani 0.45 1 d D U . B 2
C3_2 C 0.1340(7) 0.8519(5) -0.0500(12) 0.119(4) Uani 0.45 1 d D U . B 2
C4_2 C 0.1682(7) 0.8921(6) -0.2124(11) 0.098(4) Uani 0.45 1 d D U . B 2
F1_3 F 0.3612(5) 1.0973(3) -0.0417(6) 0.110(3) Uani 0.55 1 d D U . A 1
F2_3 F 0.4343(5) 1.0601(5) 0.0779(9) 0.106(3) Uani 0.55 1 d D U . A 1
F3_3 F 0.3450(4) 1.0717(3) 0.1139(6) 0.103(2) Uani 0.55 1 d D U . A 1
F4_3 F 0.4294(3) 1.0000 -0.1210(18) 0.092(4) Uani 0.5 2 d DS TU P A 1
F5_3 F 0.3259(4) 0.9698(3) -0.2132(5) 0.092(2) Uani 0.5 1 d D U . A -1
O1_3 O 0.28023(19) 1.0000 -0.0391(4) 0.0709(14) Uani 1 2 d S T P A .
C1_3 C 0.3458(3) 1.0000 -0.0223(5) 0.0487(13) Uani 1 2 d DS T P . .
C2_3 C 0.3704(4) 1.0550(3) 0.0285(6) 0.075(3) Uani 0.55 1 d D U . A 1
C3_3 C 0.3644(3) 1.0000 -0.1354(7) 0.0702(19) Uani 1 2 d DS T P A .
F1_4 F 0.3025(3) 1.0000 0.3609(5) 0.132(2) Uani 1 2 d DS T P . .
F2_4 F 0.2250(6) 1.0431(4) 0.4113(6) 0.106(3) Uani 0.5 1 d D . . B -2
F3_4 F 0.2686(5) 1.0768(5) 0.2915(10) 0.081(3) Uani 0.5 1 d D . . B -2
F4_4 F 0.1951(6) 1.0614(4) 0.3785(8) 0.112(4) Uani 0.5 1 d D U . B 5
F5_4 F 0.1531(7) 1.0857(5) 0.2266(15) 0.130(5) Uani 0.5 1 d D U . B 5
F6_4 F 0.2467(6) 1.0842(5) 0.2510(12) 0.112(5) Uani 0.5 1 d D U . B 5
F7_4 F 0.1302(6) 1.0770(4) 0.2029(10) 0.099(3) Uani 0.5 1 d D U . B -2
F8_4 F 0.1016(3) 1.0149(5) 0.2990(5) 0.118(5) Uani 0.5 1 d D U . B -2
F9_4 F 0.0923(3) 1.0142(5) 0.1221(5) 0.105(4) Uani 0.5 1 d D U . B -2
O1_4 O 0.2196(2) 1.0000 0.1377(3) 0.0665(12) Uani 1 2 d S T P B .
C1_4 C 0.1995(3) 1.0000 0.2329(4) 0.0424(12) Uani 1 2 d S T P . .
C2_4 C 0.2511(4) 1.0312(3) 0.3276(7) 0.080(3) Uani 0.5 1 d D . . B -2
C3_4 C 0.2012(5) 1.0545(4) 0.2762(8) 0.089(3) Uani 0.5 1 d D U . B 5
C4_4 C 0.1310(4) 1.0254(4) 0.2192(5) 0.091(3) Uani 0.5 1 d D U . 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
Ca1 N1 2.239(3) 2_656 ?
Ca1 N1 2.239(3) . ?
Ca1 C16 2.932(5) . ?
Ca1 C16 2.932(5) 2_656 ?
Ca1 C17 2.935(5) . ?
Ca1 C17 2.935(5) 2_656 ?
Ca1 C18 2.932(5) . ?
Ca1 C18 2.932(5) 2_656 ?
N1 C2 1.320(4) . ?
N1 C4 1.420(4) . ?
C1 C2 1.510(5) . ?
C2 C3 1.401(4) . ?
C3 C2 1.401(4) 2_656 ?
C4 C5 1.414(5) . ?
C4 C9 1.412(5) . ?
C5 C6 1.392(5) . ?
C5 C10 1.527(5) . ?
C6 C7 1.386(5) . ?
C7 C8 1.379(6) . ?
C8 C9 1.388(5) . ?
C9 C13 1.517(5) . ?
C10 C11 1.518(5) . ?
C10 C12 1.522(5) . ?
C13 C14 1.522(6) . ?
C13 C15 1.528(6) . ?
C16 C17 1.363(9) . ?
C16 C18 1.383(10) 2_656 ?
C17 C18 1.347(9) . ?
C18 C16 1.383(10) 2_656 ?
Al1 O1_1 1.706(7) 6_575 ?
Al1 O1_1 1.706(7) . ?
Al1 O1_2 1.678(9) 6_575 ?
Al1 O1_2 1.678(9) . ?
Al1 O1_3 1.706(4) . ?
Al1 O1_4 1.715(4) . ?
F1A C2A 1.340(8) . ?
F2A C2A 1.341(8) . ?
F3A C2A 1.345(8) . ?
C2A C1_3 1.537(8) . ?
F1 F3 1.485(15) 6_575 ?
F1 C3_3 1.332(6) . ?
F3 C3_3 1.324(5) . ?
F1_1 C3_1 1.204(14) . ?
F2_1 C3_1 1.370(13) . ?
F3_1 C3_1 1.280(15) . ?
F4_1 C2_1 1.409(14) . ?
F5_1 C2_1 1.259(16) . ?
F6_1 C2_1 1.245(13) . ?
F7_1 C4_1 1.384(16) . ?
F8_1 C4_1 1.212(15) . ?
F9_1 C4_1 1.240(18) . ?
O1_1 C1_1 1.378(18) . ?
C1_1 C2_1 1.531(18) . ?
C1_1 C3_1 1.528(19) . ?
C1_1 C4_1 1.56(2) . ?
F1_2 C2_2 1.389(13) . ?
F2_2 C2_2 1.327(13) . ?
F3_2 C2_2 1.331(12) . ?
F4_2 C3_2 1.342(13) . ?
F5_2 C3_2 1.367(14) . ?
F6_2 C3_2 1.380(12) . ?
F7_2 C4_2 1.374(13) . ?
F8_2 C4_2 1.369(13) . ?
F9_2 C4_2 1.345(14) . ?
O1_2 C1_2 1.36(2) . ?
C1_2 C2_2 1.542(17) . ?
C1_2 C3_2 1.533(17) . ?
C1_2 C4_2 1.519(17) . ?
F1_3 C2_3 1.343(7) . ?
F2_3 C2_3 1.336(7) . ?
F3_3 C2_3 1.346(7) . ?
F4_3 C3_3 1.330(6) . ?
F5_3 C3_3 1.326(5) . ?
O1_3 C1_3 1.339(6) . ?
C1_3 C2A 1.537(8) 6_575 ?
C1_3 C2_3 1.540(8) 6_575 ?
C1_3 C2_3 1.540(8) . ?
C1_3 C3_3 1.525(10) . ?
C3_3 F1 1.332(6) 6_575 ?
C3_3 F3 1.324(5) 6_575 ?
F1_4 C2_4 1.311(4) . ?
F2_4 C2_4 1.305(5) . ?
F3_4 C2_4 1.299(5) . ?
F4_4 C3_4 1.300(5) . ?
F5_4 C3_4 1.302(5) . ?
F6_4 C3_4 1.300(5) . ?
F7_4 C4_4 1.298(5) . ?
F8_4 C4_4 1.300(5) . ?
F9_4 C4_4 1.300(5) . ?
O1_4 C1_4 1.331(6) . ?
C1_4 C2_4 1.586(11) . ?
C1_4 C3_4 1.452(10) 6_575 ?
C1_4 C3_4 1.452(10) . ?
C1_4 C4_4 1.539(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ca1 N1 76.26(14) 2_656 . ?
N1 Ca1 C16 139.39(18) . . ?
N1 Ca1 C16 129.46(17) 2_656 . ?
N1 Ca1 C16 129.46(17) . 2_656 ?
N1 Ca1 C16 139.39(18) 2_656 2_656 ?
N1 Ca1 C17 114.84(14) . 2_656 ?
N1 Ca1 C17 166.05(17) 2_656 2_656 ?
N1 Ca1 C17 166.05(17) . . ?
N1 Ca1 C17 114.84(14) 2_656 . ?
N1 Ca1 C18 155.76(18) 2_656 2_656 ?
N1 Ca1 C18 118.74(16) . 2_656 ?
N1 Ca1 C18 155.76(18) . . ?
N1 Ca1 C18 118.74(16) 2_656 . ?
C16 Ca1 C16 55.1(2) 2_656 . ?
C16 Ca1 C17 26.86(18) . . ?
C16 Ca1 C17 47.54(17) 2_656 . ?
C16 Ca1 C17 26.86(18) 2_656 2_656 ?
C16 Ca1 C17 47.54(17) . 2_656 ?
C16 Ca1 C18 27.29(19) . 2_656 ?
C16 Ca1 C18 27.29(19) 2_656 . ?
C16 Ca1 C18 47.09(18) 2_656 2_656 ?
C17 Ca1 C17 55.8(2) . 2_656 ?
C18 Ca1 C16 47.09(18) . . ?
C18 Ca1 C17 26.54(18) . . ?
C18 Ca1 C17 26.54(18) 2_656 2_656 ?
C18 Ca1 C17 47.90(18) . 2_656 ?
C18 Ca1 C17 47.90(18) 2_656 . ?
C18 Ca1 C18 55.4(2) . 2_656 ?
C2 N1 Ca1 136.2(2) . . ?
C2 N1 C4 125.4(3) . . ?
C4 N1 Ca1 98.26(19) . . ?
N1 C2 C1 120.1(3) . . ?
N1 C2 C3 122.4(3) . . ?
C3 C2 C1 117.5(3) . . ?
C2 C3 C2 126.6(4) . 2_656 ?
C5 C4 N1 118.9(3) . . ?
C9 C4 N1 119.5(3) . . ?
C9 C4 C5 120.7(3) . . ?
C4 C5 C10 120.5(3) . . ?
C6 C5 C4 118.3(3) . . ?
C6 C5 C10 121.2(3) . . ?
C7 C6 C5 121.2(3) . . ?
C8 C7 C6 119.7(3) . . ?
C7 C8 C9 121.8(4) . . ?
C4 C9 C13 121.5(3) . . ?
C8 C9 C4 118.2(3) . . ?
C8 C9 C13 120.1(3) . . ?
C11 C10 C5 113.1(3) . . ?
C11 C10 C12 110.1(3) . . ?
C12 C10 C5 112.7(3) . . ?
C9 C13 C14 110.6(3) . . ?
C9 C13 C15 112.7(3) . . ?
C14 C13 C15 110.2(3) . . ?
C17 C16 Ca1 76.7(3) . . ?
C17 C16 C18 120.3(6) . 2_656 ?
C18 C16 Ca1 76.3(3) 2_656 . ?
C16 C17 Ca1 76.4(3) . . ?
C18 C17 Ca1 76.6(3) . . ?
C18 C17 C16 119.7(6) . . ?
C16 C18 Ca1 76.4(3) 2_656 . ?
C17 C18 Ca1 76.9(3) . . ?
C17 C18 C16 120.1(6) . 2_656 ?
O1_1 Al1 O1_1 88.9(5) . 6_575 ?
O1_1 Al1 O1_3 113.2(3) . . ?
O1_1 Al1 O1_4 116.8(3) 6_575 . ?
O1_1 Al1 O1_4 116.8(3) . . ?
O1_2 Al1 O1_2 133.4(5) . 6_575 ?
O1_2 Al1 O1_3 105.8(3) 6_575 . ?
O1_2 Al1 O1_3 105.8(3) . . ?
O1_2 Al1 O1_4 101.2(3) . . ?
O1_2 Al1 O1_4 101.2(3) 6_575 . ?
O1_3 Al1 O1_1 113.2(3) . 6_575 ?
O1_3 Al1 O1_4 107.4(2) . . ?
F1A C2A F2A 113.5(14) . . ?
F1A C2A F3A 113.0(12) . . ?
F1A C2A C1_3 101.8(7) . . ?
F2A C2A F3A 116.2(13) . . ?
F2A C2A C1_3 103.4(9) . . ?
F3A C2A C1_3 107.1(7) . . ?
C3_3 F1 F3 55.8(4) . 6_575 ?
C1_1 O1_1 Al1 151.5(9) . . ?
O1_1 C1_1 C2_1 102.3(11) . . ?
O1_1 C1_1 C3_1 119.0(13) . . ?
O1_1 C1_1 C4_1 100.6(12) . . ?
C2_1 C1_1 C4_1 109.5(12) . . ?
C3_1 C1_1 C2_1 112.4(12) . . ?
C3_1 C1_1 C4_1 111.9(12) . . ?
F4_1 C2_1 C1_1 106.4(10) . . ?
F5_1 C2_1 F4_1 104.0(10) . . ?
F5_1 C2_1 C1_1 114.0(10) . . ?
F6_1 C2_1 F4_1 105.7(9) . . ?
F6_1 C2_1 F5_1 105.2(11) . . ?
F6_1 C2_1 C1_1 120.1(11) . . ?
F1_1 C3_1 F2_1 113.1(12) . . ?
F1_1 C3_1 F3_1 104.5(11) . . ?
F1_1 C3_1 C1_1 118.4(12) . . ?
F2_1 C3_1 C1_1 104.9(9) . . ?
F3_1 C3_1 F2_1 101.1(10) . . ?
F3_1 C3_1 C1_1 113.7(12) . . ?
F7_1 C4_1 C1_1 103.6(12) . . ?
F8_1 C4_1 F7_1 112.8(14) . . ?
F8_1 C4_1 F9_1 104.1(15) . . ?
F8_1 C4_1 C1_1 116.3(11) . . ?
F9_1 C4_1 F7_1 105.9(13) . . ?
F9_1 C4_1 C1_1 113.9(14) . . ?
C1_2 O1_2 Al1 147.9(9) . . ?
O1_2 C1_2 C2_2 115.3(13) . . ?
O1_2 C1_2 C3_2 104.9(12) . . ?
O1_2 C1_2 C4_2 113.5(13) . . ?
C3_2 C1_2 C2_2 106.4(13) . . ?
C4_2 C1_2 C2_2 107.8(12) . . ?
C4_2 C1_2 C3_2 108.6(13) . . ?
F1_2 C2_2 C1_2 107.4(12) . . ?
F2_2 C2_2 F1_2 103.5(12) . . ?
F2_2 C2_2 F3_2 112.1(12) . . ?
F2_2 C2_2 C1_2 113.8(13) . . ?
F3_2 C2_2 F1_2 113.6(14) . . ?
F3_2 C2_2 C1_2 106.5(12) . . ?
F4_2 C3_2 F5_2 103.1(13) . . ?
F4_2 C3_2 F6_2 103.5(12) . . ?
F4_2 C3_2 C1_2 115.4(13) . . ?
F5_2 C3_2 F6_2 116.5(15) . . ?
F5_2 C3_2 C1_2 105.8(14) . . ?
F6_2 C3_2 C1_2 112.4(13) . . ?
F7_2 C4_2 C1_2 106.8(11) . . ?
F8_2 C4_2 F7_2 104.3(13) . . ?
F8_2 C4_2 C1_2 112.2(15) . . ?
F9_2 C4_2 F7_2 108.3(15) . . ?
F9_2 C4_2 F8_2 107.4(14) . . ?
F9_2 C4_2 C1_2 117.0(14) . . ?
C1_3 O1_3 Al1 158.1(4) . . ?
C2A C1_3 C2A 89.8(9) 6_575 . ?
O1_3 C1_3 C2A 113.3(6) . 6_575 ?
O1_3 C1_3 C2A 113.3(6) . . ?
O1_3 C1_3 C2_3 107.1(4) . . ?
O1_3 C1_3 C2_3 107.1(4) . 6_575 ?
O1_3 C1_3 C3_3 109.5(5) . . ?
C2_3 C1_3 C2_3 125.4(8) . 6_575 ?
C3_3 C1_3 C2A 114.9(5) . 6_575 ?
C3_3 C1_3 C2A 114.9(5) . . ?
C3_3 C1_3 C2_3 103.6(4) . 6_575 ?
C3_3 C1_3 C2_3 103.6(4) . . ?
F1_3 C2_3 F3_3 103.5(8) . . ?
F1_3 C2_3 C1_3 116.9(6) . . ?
F2_3 C2_3 F1_3 101.1(9) . . ?
F2_3 C2_3 F3_3 99.0(7) . . ?
F2_3 C2_3 C1_3 117.9(7) . . ?
F3_3 C2_3 C1_3 115.7(6) . . ?
F1 C3_3 F1 53.4(15) . 6_575 ?
F1 C3_3 C1_3 115.9(11) 6_575 . ?
F1 C3_3 C1_3 115.9(11) . . ?
F3 C3_3 F1 117.1(11) . . ?
F3 C3_3 F1 68.0(8) 6_575 . ?
F3 C3_3 F1 117.1(11) 6_575 6_575 ?
F3 C3_3 F1 68.0(8) . 6_575 ?
F3 C3_3 F3 135.0(12) 6_575 . ?
F3 C3_3 C1_3 108.0(6) 6_575 . ?
F3 C3_3 C1_3 108.0(6) . . ?
F4_3 C3_3 C1_3 110.7(11) . . ?
F5_3 C3_3 F4_3 121.5(9) . . ?
F5_3 C3_3 C1_3 114.3(5) . . ?
C1_4 O1_4 Al1 152.5(4) . . ?
O1_4 C1_4 C2_4 109.8(5) . . ?
O1_4 C1_4 C3_4 109.6(4) . 6_575 ?
O1_4 C1_4 C3_4 109.6(4) . . ?
O1_4 C1_4 C4_4 112.6(4) . . ?
C3_4 C1_4 C3_4 137.8(8) . 6_575 ?
C4_4 C1_4 C2_4 109.4(4) . . ?
F1_4 C2_4 C1_4 107.6(6) . . ?
F2_4 C2_4 F1_4 110.8(9) . . ?
F2_4 C2_4 C1_4 110.3(7) . . ?
F3_4 C2_4 F1_4 110.2(9) . . ?
F3_4 C2_4 F2_4 105.9(9) . . ?
F3_4 C2_4 C1_4 112.1(7) . . ?
F4_4 C3_4 F5_4 97.4(12) . . ?
F4_4 C3_4 F6_4 113.5(12) . . ?
F4_4 C3_4 C1_4 118.5(9) . . ?
F5_4 C3_4 C1_4 116.0(10) . . ?
F6_4 C3_4 F5_4 94.5(12) . . ?
F6_4 C3_4 C1_4 113.5(10) . . ?
F7_4 C4_4 F8_4 108.8(11) . . ?
F7_4 C4_4 F9_4 95.2(10) . . ?
F7_4 C4_4 C1_4 113.6(7) . . ?
F8_4 C4_4 C1_4 115.5(7) . . ?
F9_4 C4_4 F8_4 109.9(7) . . ?
F9_4 C4_4 C1_4 112.0(7) . . ?

_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_e14msh7
_database_code_depnum_ccdc_archive 'CCDC 1838033'
_audit_update_record             
;
2018-06-07 deposited with the CCDC.
2018-08-15 downloaded from the CCDC.
;
_audit_creation_date             2018-06-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C47 H53 F6 Mg N2, Al C16 F36 O4, C6 H4 F2'
_chemical_formula_sum            'C69 H57 Al F44 Mg N2 O4'
_chemical_formula_weight         1865.45
_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'
Al Al 0.0645 0.0514 '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                   19.3502(3)
_cell_length_b                   21.2981(3)
_cell_length_c                   19.3981(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.0273(16)
_cell_angle_gamma                90
_cell_volume                     7818.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15368
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.8360
_cell_measurement_theta_min      3.7020
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.187
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.956
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3752
_exptl_crystal_size_max          0.385
_exptl_crystal_size_mid          0.3555
_exptl_crystal_size_min          0.1976
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            62004
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.314
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 16.1468
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9420
_reflns_number_total             15646
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.043
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.077
_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     1178
_refine_ls_number_reflns         15646
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.1373
_refine_ls_R_factor_gt           0.0835
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1136P)²+14.5032P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2148
_refine_ls_wR_factor_ref         0.2543
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Mg1-F5 \\sim Mg1-F5A
 with sigma of 0.005
 F5-C42 \\sim F5A-C42A
 with sigma of 0.005
3. Restrained planarity
 C46, C44, F6, C43, F5, C45, C47, C42
 with sigma of 0.1
 F5A, F6A, C42A, C43A, C44A, C45A, C46A, C47A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C46 \\sim C44 \\sim F6 \\sim C43 \\sim F5 \\sim C45 \\sim C47: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.01
F5A \\sim F6A \\sim C43A \\sim C44A \\sim C45A \\sim C46A \\sim C47A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.01
O4 \\sim O4A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C42) = Uanis(C42A)
5. Others
 Fixed Sof: F5A(0.5) F6A(0.5) C42A(0.5) C47A(0.5) H47A(0.5) C46A(0.5)
 H46A(0.5) C45A(0.5) C44A(0.5) H44A(0.5) C43A(0.5) H43A(0.5) O4(0.6) O4A(0.4)
 O3(0.6) O3A(0.4) F43(0.65) H64(0.35) H65(0.65) H67(0.35) H68(0.65) F6(0.5)
 F5(0.5) F43A(0.35) F44(0.65) F44A(0.35) C42(0.5) C47(0.5) H47(0.5) C46(0.5)
 H46(0.5) C45(0.5) C44(0.5) H44(0.5) C43(0.5) H43(0.5)
6.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C31(H31),
 C32(H32), C34(H34), C35(H35), C37(H37), C38(H38), C40(H40), C41(H41),
 C47A(H47A), C46A(H46A), C44A(H44A), C43A(H43A), C64(H64), C65(H65), C66(H66),
 C67(H67), C68(H68), C69(H69), C47(H47), C46(H46), C44(H44), C43(H43)
6.c Fitted hexagon refined as free rotating group:
 C42A(C47A,C46A,C45A,C44A,C43A), C42(C47,C46,C45,C44,C43)
6.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.16956(6) 0.72073(6) 0.44666(7) 0.0262(3) Uani 1 1 d D . . . .
F1 F 0.11247(14) 0.73743(14) 0.34817(13) 0.0518(7) Uani 1 1 d . . . . .
F2 F -0.11740(16) 0.87830(15) 0.24132(16) 0.0649(9) Uani 1 1 d . . . . .
F3 F 0.25056(16) 0.76952(14) 0.41242(17) 0.0616(8) Uani 1 1 d . . . . .
F4 F 0.3654(2) 0.9226(2) 0.2448(2) 0.1005(14) Uani 1 1 d . . . . .
F5A F 0.2374(5) 0.6529(5) 0.4230(4) 0.051(2) Uani 0.5 1 d D U P A 4
F6A F 0.3710(6) 0.5430(5) 0.2361(5) 0.106(3) Uani 0.5 1 d . U P A 4
N1 N 0.15750(16) 0.78934(14) 0.51415(16) 0.0255(7) Uani 1 1 d . . . . .
N2 N 0.11155(15) 0.65531(14) 0.48388(16) 0.0240(7) Uani 1 1 d . . . . .
C1 C 0.0976(2) 0.8372(2) 0.6014(2) 0.0389(10) Uani 1 1 d . . . . .
H1A H 0.1388 0.8395 0.6404 0.058 Uiso 1 1 calc GR . . . .
H1B H 0.0551 0.8293 0.6201 0.058 Uiso 1 1 calc GR . . . .
H1C H 0.0923 0.8771 0.5756 0.058 Uiso 1 1 calc GR . . . .
C2 C 0.10753(19) 0.78496(17) 0.55250(19) 0.0257(8) Uani 1 1 d . . . . .
C3 C 0.06350(19) 0.73244(18) 0.5523(2) 0.0274(8) Uani 1 1 d . . . . .
H3 H 0.0239 0.7393 0.5732 0.033 Uiso 1 1 calc R . . . .
C4 C 0.06851(18) 0.67149(18) 0.52632(19) 0.0252(8) Uani 1 1 d . . . . .
C5 C 0.0222(2) 0.62326(19) 0.5507(2) 0.0326(9) Uani 1 1 d . . . . .
H5A H -0.0200 0.6163 0.5138 0.049 Uiso 1 1 calc GR . . . .
H5B H 0.0082 0.6382 0.5936 0.049 Uiso 1 1 calc GR . . . .
H5C H 0.0484 0.5837 0.5608 0.049 Uiso 1 1 calc GR . . . .
C6 C 0.1168(2) 0.58977(17) 0.4665(2) 0.0262(8) Uani 1 1 d . . . . .
C7 C 0.0666(2) 0.56198(18) 0.4122(2) 0.0306(9) Uani 1 1 d . . . . .
C8 C 0.0767(2) 0.4995(2) 0.3956(2) 0.0382(10) Uani 1 1 d . . . . .
H8 H 0.0436 0.4800 0.3587 0.046 Uiso 1 1 calc R . . . .
C9 C 0.1330(2) 0.4652(2) 0.4311(3) 0.0417(11) Uani 1 1 d . . . . .
H9 H 0.1385 0.4226 0.4188 0.050 Uiso 1 1 calc R . . . .
C10 C 0.1816(2) 0.49268(19) 0.4845(2) 0.0380(10) Uani 1 1 d . . . . .
H10 H 0.2201 0.4685 0.5093 0.046 Uiso 1 1 calc R . . . .
C11 C 0.1751(2) 0.55536(19) 0.5027(2) 0.0328(9) Uani 1 1 d . . . . .
C12 C 0.0026(2) 0.5968(2) 0.3712(2) 0.0374(10) Uani 1 1 d . . . . .
H12 H 0.0010 0.6388 0.3938 0.045 Uiso 1 1 calc R . . . .
C13 C -0.0664(2) 0.5629(3) 0.3730(3) 0.0524(13) Uani 1 1 d . . . . .
H13A H -0.0690 0.5241 0.3454 0.079 Uiso 1 1 calc GR . . . .
H13B H -0.1063 0.5901 0.3528 0.079 Uiso 1 1 calc GR . . . .
H13C H -0.0681 0.5528 0.4219 0.079 Uiso 1 1 calc GR . . . .
C14 C 0.0089(3) 0.6078(3) 0.2948(3) 0.0563(13) Uani 1 1 d . . . . .
H14A H 0.0533 0.6297 0.2941 0.084 Uiso 1 1 calc GR . . . .
H14B H -0.0310 0.6334 0.2707 0.084 Uiso 1 1 calc GR . . . .
H14C H 0.0084 0.5673 0.2706 0.084 Uiso 1 1 calc GR . . . .
C15 C 0.2295(2) 0.5852(2) 0.5620(2) 0.0384(10) Uani 1 1 d . . . . .
H15 H 0.2321 0.6309 0.5506 0.046 Uiso 1 1 calc R . . . .
C16 C 0.2073(3) 0.5807(3) 0.6322(3) 0.0673(16) Uani 1 1 d . . . . .
H16A H 0.2014 0.5365 0.6436 0.101 Uiso 1 1 calc GR . . . .
H16B H 0.1625 0.6030 0.6294 0.101 Uiso 1 1 calc GR . . . .
H16C H 0.2437 0.5998 0.6690 0.101 Uiso 1 1 calc GR . . . .
C17 C 0.3036(2) 0.5581(2) 0.5687(3) 0.0571(14) Uani 1 1 d . . . . .
H17A H 0.3373 0.5829 0.6027 0.086 Uiso 1 1 calc GR . . . .
H17B H 0.3170 0.5595 0.5226 0.086 Uiso 1 1 calc GR . . . .
H17C H 0.3042 0.5145 0.5849 0.086 Uiso 1 1 calc GR . . . .
C18 C 0.20672(19) 0.84122(17) 0.5302(2) 0.0267(8) Uani 1 1 d . . . . .
C19 C 0.1932(2) 0.89870(19) 0.4951(2) 0.0324(9) Uani 1 1 d . . . . .
C20 C 0.2442(2) 0.94574(19) 0.5108(2) 0.0373(10) Uani 1 1 d . . . . .
H20 H 0.2360 0.9850 0.4872 0.045 Uiso 1 1 calc R . . . .
C21 C 0.3061(2) 0.9369(2) 0.5596(2) 0.0376(10) Uani 1 1 d . . . . .
H21 H 0.3400 0.9697 0.5696 0.045 Uiso 1 1 calc R . . . .
C22 C 0.3185(2) 0.8801(2) 0.5939(2) 0.0354(9) Uani 1 1 d . . . . .
H22 H 0.3613 0.8740 0.6275 0.042 Uiso 1 1 calc R . . . .
C23 C 0.2693(2) 0.83122(18) 0.5802(2) 0.0299(9) Uani 1 1 d . . . . .
C24 C 0.1250(2) 0.9122(2) 0.4416(3) 0.0445(11) Uani 1 1 d . . . . .
H24 H 0.0939 0.8744 0.4388 0.053 Uiso 1 1 calc R . . . .
C25 C 0.1382(3) 0.9248(3) 0.3693(3) 0.0631(15) Uani 1 1 d . . . . .
H25A H 0.1675 0.9625 0.3706 0.095 Uiso 1 1 calc GR . . . .
H25B H 0.0930 0.9312 0.3363 0.095 Uiso 1 1 calc GR . . . .
H25C H 0.1628 0.8888 0.3540 0.095 Uiso 1 1 calc GR . . . .
C26 C 0.0852(3) 0.9685(3) 0.4656(3) 0.0674(16) Uani 1 1 d . . . . .
H26A H 0.1129 1.0069 0.4646 0.101 Uiso 1 1 calc GR . . . .
H26B H 0.0785 0.9611 0.5136 0.101 Uiso 1 1 calc GR . . . .
H26C H 0.0391 0.9732 0.4336 0.101 Uiso 1 1 calc GR . . . .
C27 C 0.2853(2) 0.7691(2) 0.6194(2) 0.0376(10) Uani 1 1 d . . . . .
H27 H 0.2417 0.7426 0.6078 0.045 Uiso 1 1 calc R . . . .
C28 C 0.3440(3) 0.7343(2) 0.5946(3) 0.0494(12) Uani 1 1 d . . . . .
H28A H 0.3310 0.7284 0.5435 0.074 Uiso 1 1 calc GR . . . .
H28B H 0.3512 0.6933 0.6179 0.074 Uiso 1 1 calc GR . . . .
H28C H 0.3877 0.7588 0.6065 0.074 Uiso 1 1 calc GR . . . .
C29 C 0.3034(3) 0.7780(3) 0.6991(3) 0.0565(13) Uani 1 1 d . . . . .
H29A H 0.3469 0.8028 0.7122 0.085 Uiso 1 1 calc GR . . . .
H29B H 0.3104 0.7369 0.7222 0.085 Uiso 1 1 calc GR . . . .
H29C H 0.2646 0.8001 0.7142 0.085 Uiso 1 1 calc GR . . . .
C30 C 0.0523(2) 0.7738(2) 0.3212(2) 0.0386(10) Uani 1 1 d . . . . .
C31 C 0.0036(2) 0.7815(2) 0.3618(2) 0.0394(10) Uani 1 1 d . . . . .
H31 H 0.0093 0.7628 0.4071 0.047 Uiso 1 1 calc R . . . .
C32 C -0.0546(2) 0.8180(2) 0.3341(2) 0.0440(11) Uani 1 1 d . . . . .
H32 H -0.0904 0.8250 0.3601 0.053 Uiso 1 1 calc R . . . .
C33 C -0.0601(2) 0.8440(2) 0.2687(2) 0.0447(11) Uani 1 1 d . . . . .
C34 C -0.0105(3) 0.8352(3) 0.2287(2) 0.0500(12) Uani 1 1 d . . . . .
H34 H -0.0159 0.8538 0.1834 0.060 Uiso 1 1 calc R . . . .
C35 C 0.0477(2) 0.7987(3) 0.2558(2) 0.0488(12) Uani 1 1 d . . . . .
H35 H 0.0833 0.7912 0.2297 0.059 Uiso 1 1 calc R . . . .
C36 C 0.2796(2) 0.8090(2) 0.3683(2) 0.0379(10) Uani 1 1 d . . . . .
C37 C 0.2609(3) 0.7993(3) 0.2976(3) 0.0534(13) Uani 1 1 d . . . . .
H37 H 0.2288 0.7671 0.2782 0.064 Uiso 1 1 calc R . . . .
C38 C 0.2909(3) 0.8388(3) 0.2553(3) 0.0629(16) Uani 1 1 d . . . . .
H38 H 0.2794 0.8345 0.2054 0.075 Uiso 1 1 calc R . . . .
C39 C 0.3370(3) 0.8838(3) 0.2861(3) 0.0547(14) Uani 1 1 d . . . . .
C40 C 0.3558(3) 0.8918(2) 0.3578(3) 0.0500(12) Uani 1 1 d . . . . .
H40 H 0.3886 0.9233 0.3778 0.060 Uiso 1 1 calc R . . . .
C41 C 0.3258(2) 0.8527(2) 0.4002(2) 0.0392(10) Uani 1 1 d . . . . .
H41 H 0.3373 0.8565 0.4500 0.047 Uiso 1 1 calc R . . . .
C42A C 0.2704(6) 0.6251(6) 0.3770(4) 0.037(2) Uani 0.5 1 d D . P A 4
C47A C 0.3317(7) 0.6512(5) 0.3626(5) 0.046(3) Uani 0.5 1 d G U P A 4
H47A H 0.3506 0.6886 0.3858 0.055 Uiso 0.5 1 calc R . P A 4
C46A C 0.3654(5) 0.6225(5) 0.3143(6) 0.061(3) Uani 0.5 1 d G U P A 4
H46A H 0.4073 0.6403 0.3044 0.073 Uiso 0.5 1 calc R . P A 4
C45A C 0.3377(6) 0.5678(6) 0.2803(5) 0.074(3) Uani 0.5 1 d G U P A 4
C44A C 0.2764(6) 0.5417(6) 0.2947(6) 0.068(3) Uani 0.5 1 d G U P A 4
H44A H 0.2575 0.5043 0.2715 0.082 Uiso 0.5 1 calc R . P A 4
C43A C 0.2427(5) 0.5704(7) 0.3431(6) 0.055(4) Uani 0.5 1 d G U P A 4
H43A H 0.2008 0.5526 0.3529 0.065 Uiso 0.5 1 calc R . P A 4
Al1 Al 0.35694(6) 0.22072(6) 0.51880(6) 0.0294(3) Uani 1 1 d . . . . .
F7 F 0.4230(3) 0.45550(16) 0.5073(3) 0.1096(16) Uani 1 1 d . . . . .
F8 F 0.4640(2) 0.3954(2) 0.5953(2) 0.0964(13) Uani 1 1 d . . . . .
F9 F 0.35305(18) 0.40664(15) 0.56204(18) 0.0684(9) Uani 1 1 d . . . . .
F10 F 0.48423(15) 0.29243(14) 0.42409(16) 0.0564(8) Uani 1 1 d . . . . .
F11 F 0.52395(19) 0.37864(17) 0.4731(3) 0.0948(13) Uani 1 1 d . . . . .
F12 F 0.52021(15) 0.29684(18) 0.53490(17) 0.0713(9) Uani 1 1 d . . . . .
F13 F 0.3942(3) 0.3942(2) 0.3769(2) 0.1126(17) Uani 1 1 d . . . . .
F14 F 0.3058(2) 0.3911(2) 0.4243(2) 0.1035(15) Uani 1 1 d . . . . .
F15 F 0.34449(18) 0.3067(2) 0.38075(17) 0.0806(11) Uani 1 1 d . . . . .
F16 F 0.50508(19) 0.07000(17) 0.4000(2) 0.0864(11) Uani 1 1 d . . . . .
F17 F 0.48765(18) 0.16720(16) 0.36203(17) 0.0717(9) Uani 1 1 d . . . . .
F18 F 0.52858(16) 0.14693(19) 0.47310(18) 0.0798(11) Uani 1 1 d . . . . .
F19 F 0.3503(2) 0.1748(2) 0.32207(18) 0.0836(11) Uani 1 1 d . . . . .
F20 F 0.29118(17) 0.1045(2) 0.3682(2) 0.0910(13) Uani 1 1 d . . . . .
F21 F 0.37822(19) 0.0778(2) 0.31550(18) 0.0865(12) Uani 1 1 d . . . . .
F22 F 0.3910(3) 0.01664(17) 0.4397(3) 0.1199(18) Uani 1 1 d . . . . .
F23 F 0.3395(2) 0.07808(15) 0.5007(2) 0.0899(13) Uani 1 1 d . . . . .
F24 F 0.4571(3) 0.0655(2) 0.5289(2) 0.1014(14) Uani 1 1 d . . . . .
F25 F 0.1795(4) 0.3058(2) 0.4074(3) 0.158(3) Uani 1 1 d . . . . .
F26 F 0.0973(3) 0.2316(4) 0.3912(2) 0.155(3) Uani 1 1 d . . . . .
F27 F 0.1952(3) 0.2163(2) 0.3617(3) 0.1193(18) Uani 1 1 d . . . . .
F28 F 0.1015(2) 0.1592(3) 0.5038(2) 0.1130(17) Uani 1 1 d . . . . .
F29 F 0.1681(2) 0.1201(2) 0.4410(3) 0.1195(17) Uani 1 1 d . . . . .
F30 F 0.2024(3) 0.1292(3) 0.5517(3) 0.170(3) Uani 1 1 d . . . . .
F31 F 0.1886(2) 0.2450(3) 0.6037(2) 0.1141(16) Uani 1 1 d . . . . .
F32 F 0.2208(2) 0.3172(2) 0.5441(3) 0.1027(14) Uani 1 1 d . . . . .
F33 F 0.11323(18) 0.2860(2) 0.5214(2) 0.1015(14) Uani 1 1 d . . . . .
F34 F 0.4226(2) 0.1065(2) 0.76010(19) 0.0968(13) Uani 1 1 d . . . . .
F35 F 0.4759(3) 0.0929(2) 0.6725(2) 0.1071(14) Uani 1 1 d . . . . .
F36 F 0.3632(3) 0.08140(18) 0.6608(2) 0.1042(14) Uani 1 1 d . . . . .
F37 F 0.3803(3) 0.2233(3) 0.77576(19) 0.1226(18) Uani 1 1 d . . . . .
F38 F 0.2981(2) 0.1759(2) 0.7035(2) 0.0965(12) Uani 1 1 d . . . . .
F39 F 0.3317(2) 0.26938(18) 0.6799(2) 0.0903(12) Uani 1 1 d . . . . .
F40 F 0.5191(3) 0.2076(2) 0.6458(4) 0.148(2) Uani 1 1 d . . . . .
F41 F 0.5139(2) 0.1985(3) 0.7532(3) 0.1295(19) Uani 1 1 d . . . . .
F42 F 0.4674(3) 0.28169(19) 0.6922(3) 0.1170(16) Uani 1 1 d . . . . .
O2 O 0.39711(17) 0.18068(14) 0.46117(16) 0.0440(8) Uani 1 1 d . . . . .
O4 O 0.3704(4) 0.1848(4) 0.5993(4) 0.0474(18) Uani 0.6 1 d . U P B 1
O4A O 0.4022(6) 0.1966(8) 0.6015(7) 0.057(3) Uani 0.4 1 d . U P B 2
O1 O 0.38244(17) 0.29710(15) 0.51852(18) 0.0486(8) Uani 1 1 d . . . . .
O3 O 0.2679(3) 0.2135(3) 0.4776(4) 0.0438(16) Uani 0.6 1 d . . P B 4
O3A O 0.2700(5) 0.2150(5) 0.5166(6) 0.043(2) Uani 0.4 1 d . . P B 5
C48 C 0.4105(2) 0.3454(2) 0.4896(2) 0.0370(10) Uani 1 1 d . . . . .
C49 C 0.4126(3) 0.4017(3) 0.5400(3) 0.0630(15) Uani 1 1 d . . . . .
C50 C 0.4862(2) 0.3286(2) 0.4803(3) 0.0483(12) Uani 1 1 d . . . . .
C51 C 0.3646(3) 0.3612(3) 0.4165(3) 0.0711(18) Uani 1 1 d . . . . .
C52 C 0.4070(2) 0.1277(2) 0.4279(2) 0.0396(10) Uani 1 1 d . . . . .
C53 C 0.4850(3) 0.1268(3) 0.4163(3) 0.0660(16) Uani 1 1 d . . . . .
C54 C 0.3565(3) 0.1200(3) 0.3578(3) 0.0687(17) Uani 1 1 d . . . . .
C55 C 0.4007(5) 0.0687(3) 0.4756(4) 0.086(2) Uani 1 1 d . . . . .
C56 C 0.1989(2) 0.2207(3) 0.4848(3) 0.0602(16) Uani 1 1 d . . . . .
C57 C 0.1663(5) 0.2445(4) 0.4096(5) 0.105(3) Uani 1 1 d . . . . .
C58 C 0.1678(4) 0.1584(3) 0.5002(4) 0.0787(19) Uani 1 1 d . . . . .
C59 C 0.1801(3) 0.2704(3) 0.5385(4) 0.0742(18) Uani 1 1 d . . . . .
C60 C 0.4074(3) 0.1858(2) 0.6694(2) 0.0473(12) Uani 1 1 d . . . . .
C61 C 0.4176(4) 0.1134(3) 0.6922(4) 0.0752(18) Uani 1 1 d . . . . .
C62 C 0.3543(4) 0.2138(3) 0.7090(3) 0.0700(17) Uani 1 1 d . . . . .
C63 C 0.4785(4) 0.2190(4) 0.6921(5) 0.091(2) Uani 1 1 d . . . . .
F43 F 0.7495(3) 0.6102(3) 0.3155(3) 0.0882(18) Uani 0.65 1 d . . P C 1
C64 C 0.6297(4) 0.4956(3) 0.1713(3) 0.0675(16) Uani 1 1 d . . . . .
H64 H 0.6030 0.4678 0.1377 0.081 Uiso 0.35 1 calc R . P D 2
C65 C 0.5959(4) 0.5299(4) 0.2136(4) 0.0760(19) Uani 1 1 d . . . . .
H65 H 0.5461 0.5265 0.2088 0.091 Uiso 0.65 1 calc R . P E 1
C66 C 0.6341(4) 0.5690(3) 0.2628(3) 0.0761(19) Uani 1 1 d . . . . .
H66 H 0.6116 0.5928 0.2933 0.091 Uiso 1 1 calc R . . . .
C67 C 0.7063(4) 0.5734(3) 0.2674(3) 0.0677(16) Uani 1 1 d . . . . .
H67 H 0.7338 0.6008 0.3009 0.081 Uiso 0.35 1 calc R . P C 2
C68 C 0.7379(3) 0.5387(3) 0.2244(3) 0.0600(14) Uani 1 1 d . . . . .
H68 H 0.7875 0.5416 0.2281 0.072 Uiso 0.65 1 calc R . P F 1
C69 C 0.6991(3) 0.4999(3) 0.1760(3) 0.0606(14) Uani 1 1 d . . . . .
H69 H 0.7213 0.4759 0.1455 0.073 Uiso 1 1 calc R . . . .
F6 F 0.3929(4) 0.5119(5) 0.2763(5) 0.092(3) Uani 0.5 1 d . U P A 3
F5 F 0.2154(5) 0.6540(4) 0.3925(5) 0.058(3) Uani 0.5 1 d D U P A 3
F43A F 0.8064(7) 0.5475(9) 0.2379(7) 0.132(6) Uani 0.35 1 d . . P G 2
F44 F 0.5872(3) 0.4571(3) 0.1260(3) 0.0906(18) Uani 0.65 1 d . . P H 1
F44A F 0.5270(8) 0.5203(10) 0.1966(9) 0.161(7) Uani 0.35 1 d . . P I 2
C42 C 0.2590(7) 0.6199(7) 0.3618(5) 0.037(2) Uani 0.5 1 d D . P A 3
C47 C 0.3272(8) 0.6411(5) 0.3627(6) 0.069(5) Uani 0.5 1 d G U P A 3
H47 H 0.3421 0.6807 0.3829 0.083 Uiso 0.5 1 calc R . P A 3
C46 C 0.3734(5) 0.6043(6) 0.3341(6) 0.072(4) Uani 0.5 1 d G U P A 3
H46 H 0.4200 0.6188 0.3347 0.087 Uiso 0.5 1 calc R . P A 3
C45 C 0.3515(6) 0.5463(5) 0.3045(4) 0.072(3) Uani 0.5 1 d G U P A 3
C44 C 0.2834(6) 0.5251(5) 0.3036(6) 0.064(3) Uani 0.5 1 d G U P A 3
H44 H 0.2685 0.4855 0.2834 0.076 Uiso 0.5 1 calc R . P A 3
C43 C 0.2372(5) 0.5620(7) 0.3323(6) 0.050(4) Uani 0.5 1 d G U P A 3
H43 H 0.1906 0.5475 0.3316 0.060 Uiso 0.5 1 calc R . P A 3


_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 F1 2.029(3) . ?
Mg1 F3 2.100(3) . ?
Mg1 F5A 2.067(4) . ?
Mg1 N1 2.008(3) . ?
Mg1 N2 2.015(3) . ?
Mg1 F5 2.073(4) . ?
F1 C30 1.406(5) . ?
F2 C33 1.342(5) . ?
F3 C36 1.399(5) . ?
F4 C39 1.346(6) . ?
F5A C42A 1.338(5) . ?
F6A C45A 1.288(9) . ?
N1 C2 1.340(5) . ?
N1 C18 1.450(5) . ?
N2 C4 1.333(5) . ?
N2 C6 1.444(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.501(5) . ?
C2 C3 1.406(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.403(5) . ?
C4 C5 1.503(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.406(6) . ?
C6 C11 1.405(6) . ?
C7 C8 1.393(6) . ?
C7 C12 1.518(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.372(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.375(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.393(6) . ?
C11 C15 1.527(6) . ?
C12 H12 1.0000 . ?
C12 C13 1.524(6) . ?
C12 C14 1.530(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.513(7) . ?
C15 C17 1.527(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.399(5) . ?
C18 C23 1.402(5) . ?
C19 C20 1.395(6) . ?
C19 C24 1.527(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.376(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.377(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.398(6) . ?
C23 C27 1.525(6) . ?
C24 H24 1.0000 . ?
C24 C25 1.501(7) . ?
C24 C26 1.548(7) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 1.0000 . ?
C27 C28 1.516(7) . ?
C27 C29 1.525(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.358(6) . ?
C30 C35 1.360(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.382(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.368(7) . ?
C33 C34 1.366(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.379(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.359(6) . ?
C36 C41 1.348(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.384(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.360(8) . ?
C39 C40 1.373(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.379(6) . ?
C41 H41 0.9500 . ?
C42A C47A 1.3900 . ?
C42A C43A 1.3900 . ?
C47A H47A 0.9500 . ?
C47A C46A 1.3900 . ?
C46A H46A 0.9500 . ?
C46A C45A 1.3900 . ?
C45A C44A 1.3900 . ?
C44A H44A 0.9500 . ?
C44A C43A 1.3900 . ?
C43A H43A 0.9500 . ?
Al1 O2 1.715(3) . ?
Al1 O4 1.710(8) . ?
Al1 O4A 1.737(13) . ?
Al1 O1 1.700(3) . ?
Al1 O3 1.749(6) . ?
Al1 O3A 1.679(9) . ?
F7 C49 1.345(7) . ?
F8 C49 1.308(7) . ?
F9 C49 1.315(6) . ?
F10 C50 1.329(6) . ?
F11 C50 1.316(6) . ?
F12 C50 1.311(6) . ?
F13 C51 1.264(7) . ?
F14 C51 1.340(6) . ?
F15 C51 1.366(8) . ?
F16 C53 1.328(7) . ?
F17 C53 1.369(7) . ?
F18 C53 1.312(6) . ?
F19 C54 1.349(8) . ?
F20 C54 1.362(7) . ?
F21 C54 1.342(7) . ?
F22 C55 1.303(7) . ?
F23 C55 1.385(8) . ?
F24 C55 1.340(9) . ?
F25 C57 1.332(10) . ?
F26 C57 1.335(11) . ?
F27 C57 1.325(8) . ?
F28 C58 1.300(7) . ?
F29 C58 1.411(8) . ?
F30 C58 1.247(8) . ?
F31 C59 1.352(8) . ?
F32 C59 1.262(7) . ?
F33 C59 1.310(7) . ?
F34 C61 1.308(7) . ?
F35 C61 1.339(8) . ?
F36 C61 1.295(7) . ?
F37 C62 1.304(7) . ?
F38 C62 1.341(8) . ?
F39 C62 1.345(7) . ?
F40 C63 1.333(9) . ?
F41 C63 1.313(9) . ?
F42 C63 1.352(8) . ?
O2 C52 1.333(5) . ?
O4 C60 1.398(9) . ?
O4A C60 1.320(14) . ?
O1 C48 1.340(5) . ?
O3 C56 1.380(8) . ?
O3A C56 1.391(11) . ?
C48 C49 1.542(7) . ?
C48 C50 1.555(6) . ?
C48 C51 1.545(7) . ?
C52 C53 1.572(7) . ?
C52 C54 1.510(7) . ?
C52 C55 1.581(8) . ?
C56 C57 1.549(10) . ?
C56 C58 1.510(8) . ?
C56 C59 1.581(10) . ?
C60 C61 1.604(9) . ?
C60 C62 1.526(8) . ?
C60 C63 1.528(10) . ?
F43 C67 1.364(8) . ?
C64 H64 0.9500 . ?
C64 C65 1.363(10) . ?
C64 C69 1.330(9) . ?
C64 F44 1.349(8) . ?
C65 H65 0.9500 . ?
C65 C66 1.364(10) . ?
C65 F44A 1.319(16) . ?
C66 H66 0.9500 . ?
C66 C67 1.385(9) . ?
C67 H67 0.9500 . ?
C67 C68 1.351(8) . ?
C68 H68 0.9500 . ?
C68 C69 1.355(8) . ?
C68 F43A 1.310(14) . ?
C69 H69 0.9500 . ?
F6 C45 1.288(9) . ?
F5 C42 1.343(5) . ?
C42 C47 1.3900 . ?
C42 C43 1.3900 . ?
C47 H47 0.9500 . ?
C47 C46 1.3900 . ?
C46 H46 0.9500 . ?
C46 C45 1.3900 . ?
C45 C44 1.3900 . ?
C44 H44 0.9500 . ?
C44 C43 1.3900 . ?
C43 H43 0.9500 . ?

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
F1 Mg1 F3 84.90(13) . . ?
F1 Mg1 F5A 99.2(2) . . ?
F1 Mg1 F5 81.4(3) . . ?
F5A Mg1 F3 74.0(4) . . ?
N1 Mg1 F1 111.84(13) . . ?
N1 Mg1 F3 92.40(13) . . ?
N1 Mg1 F5A 145.0(3) . . ?
N1 Mg1 N2 96.92(13) . . ?
N1 Mg1 F5 161.7(3) . . ?
N2 Mg1 F1 102.94(13) . . ?
N2 Mg1 F3 164.48(14) . . ?
N2 Mg1 F5A 91.3(4) . . ?
N2 Mg1 F5 92.1(3) . . ?
F5 Mg1 F3 75.7(3) . . ?
C30 F1 Mg1 133.9(2) . . ?
C36 F3 Mg1 155.8(3) . . ?
C42A F5A Mg1 150.5(5) . . ?
C2 N1 Mg1 120.4(2) . . ?
C2 N1 C18 116.9(3) . . ?
C18 N1 Mg1 122.3(2) . . ?
C4 N2 Mg1 120.6(2) . . ?
C4 N2 C6 118.5(3) . . ?
C6 N2 Mg1 120.9(2) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 120.1(3) . . ?
N1 C2 C3 124.1(3) . . ?
C3 C2 C1 115.7(3) . . ?
C2 C3 H3 114.7 . . ?
C4 C3 C2 130.5(3) . . ?
C4 C3 H3 114.7 . . ?
N2 C4 C3 124.1(3) . . ?
N2 C4 C5 120.5(3) . . ?
C3 C4 C5 115.4(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N2 120.7(3) . . ?
C11 C6 N2 118.4(3) . . ?
C11 C6 C7 120.8(4) . . ?
C6 C7 C12 123.2(4) . . ?
C8 C7 C6 117.9(4) . . ?
C8 C7 C12 118.9(4) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.8(4) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 119.9(4) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 121.0(4) . . ?
C11 C10 H10 119.5 . . ?
C6 C11 C15 121.0(4) . . ?
C10 C11 C6 118.6(4) . . ?
C10 C11 C15 120.4(4) . . ?
C7 C12 H12 107.7 . . ?
C7 C12 C13 112.3(4) . . ?
C7 C12 C14 111.2(4) . . ?
C13 C12 H12 107.7 . . ?
C13 C12 C14 109.9(4) . . ?
C14 C12 H12 107.7 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15 107.3 . . ?
C11 C15 C17 113.2(4) . . ?
C16 C15 C11 111.8(4) . . ?
C16 C15 H15 107.3 . . ?
C16 C15 C17 109.7(4) . . ?
C17 C15 H15 107.3 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N1 121.0(3) . . ?
C19 C18 C23 121.1(3) . . ?
C23 C18 N1 117.8(3) . . ?
C18 C19 C24 122.9(4) . . ?
C20 C19 C18 118.1(4) . . ?
C20 C19 C24 119.1(4) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 C19 121.8(4) . . ?
C21 C20 H20 119.1 . . ?
C20 C21 H21 120.3 . . ?
C20 C21 C22 119.4(4) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.3(4) . . ?
C23 C22 H22 119.3 . . ?
C18 C23 C27 122.2(3) . . ?
C22 C23 C18 118.3(4) . . ?
C22 C23 C27 119.5(4) . . ?
C19 C24 H24 108.1 . . ?
C19 C24 C26 110.8(4) . . ?
C25 C24 C19 112.1(4) . . ?
C25 C24 H24 108.1 . . ?
C25 C24 C26 109.6(4) . . ?
C26 C24 H24 108.1 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27 107.7 . . ?
C23 C27 C29 112.2(4) . . ?
C28 C27 C23 110.7(4) . . ?
C28 C27 H27 107.7 . . ?
C28 C27 C29 110.7(4) . . ?
C29 C27 H27 107.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 F1 118.1(4) . . ?
C31 C30 C35 125.1(4) . . ?
C35 C30 F1 116.8(4) . . ?
C30 C31 H31 121.6 . . ?
C30 C31 C32 116.7(4) . . ?
C32 C31 H31 121.6 . . ?
C31 C32 H32 120.4 . . ?
C33 C32 C31 119.2(4) . . ?
C33 C32 H32 120.4 . . ?
F2 C33 C32 119.0(4) . . ?
F2 C33 C34 118.1(4) . . ?
C34 C33 C32 122.9(4) . . ?
C33 C34 H34 120.8 . . ?
C33 C34 C35 118.4(4) . . ?
C35 C34 H34 120.8 . . ?
C30 C35 C34 117.7(4) . . ?
C30 C35 H35 121.1 . . ?
C34 C35 H35 121.1 . . ?
C37 C36 F3 118.0(4) . . ?
C41 C36 F3 116.5(4) . . ?
C41 C36 C37 125.4(4) . . ?
C36 C37 H37 121.6 . . ?
C36 C37 C38 116.7(5) . . ?
C38 C37 H37 121.6 . . ?
C37 C38 H38 120.5 . . ?
C39 C38 C37 119.0(5) . . ?
C39 C38 H38 120.5 . . ?
F4 C39 C38 118.9(5) . . ?
F4 C39 C40 118.2(5) . . ?
C38 C39 C40 122.9(5) . . ?
C39 C40 H40 120.9 . . ?
C39 C40 C41 118.3(5) . . ?
C41 C40 H40 120.9 . . ?
C36 C41 C40 117.7(4) . . ?
C36 C41 H41 121.2 . . ?
C40 C41 H41 121.2 . . ?
F5A C42A C47A 120.2(12) . . ?
F5A C42A C43A 119.8(12) . . ?
C47A C42A C43A 120.0 . . ?
C42A C47A H47A 120.0 . . ?
C46A C47A C42A 120.0 . . ?
C46A C47A H47A 120.0 . . ?
C47A C46A H46A 120.0 . . ?
C47A C46A C45A 120.0 . . ?
C45A C46A H46A 120.0 . . ?
F6A C45A C46A 117.5(9) . . ?
F6A C45A C44A 122.5(9) . . ?
C46A C45A C44A 120.0 . . ?
C45A C44A H44A 120.0 . . ?
C45A C44A C43A 120.0 . . ?
C43A C44A H44A 120.0 . . ?
C42A C43A H43A 120.0 . . ?
C44A C43A C42A 120.0 . . ?
C44A C43A H43A 120.0 . . ?
O2 Al1 O4A 104.2(5) . . ?
O2 Al1 O3 101.3(3) . . ?
O4 Al1 O2 111.7(3) . . ?
O1 Al1 O2 107.60(16) . . ?
O1 Al1 O4 116.3(3) . . ?
O1 Al1 O4A 101.3(5) . . ?
O1 Al1 O3 110.0(3) . . ?
O3A Al1 O2 122.4(4) . . ?
O3A Al1 O1 111.1(4) . . ?
C52 O2 Al1 150.1(3) . . ?
C60 O4 Al1 146.1(5) . . ?
C60 O4A Al1 153.1(10) . . ?
C48 O1 Al1 151.5(3) . . ?
C56 O3 Al1 145.7(6) . . ?
C56 O3A Al1 153.9(8) . . ?
O1 C48 C49 106.9(4) . . ?
O1 C48 C50 110.2(4) . . ?
O1 C48 C51 110.2(4) . . ?
C49 C48 C50 110.5(4) . . ?
C49 C48 C51 110.3(4) . . ?
C51 C48 C50 108.7(4) . . ?
F7 C49 C48 110.6(5) . . ?
F8 C49 F7 108.1(5) . . ?
F8 C49 F9 107.9(5) . . ?
F8 C49 C48 110.9(5) . . ?
F9 C49 F7 108.1(5) . . ?
F9 C49 C48 111.1(5) . . ?
F10 C50 C48 111.1(4) . . ?
F11 C50 F10 107.7(4) . . ?
F11 C50 C48 112.5(4) . . ?
F12 C50 F10 106.7(4) . . ?
F12 C50 F11 107.9(4) . . ?
F12 C50 C48 110.6(4) . . ?
F13 C51 F14 108.0(5) . . ?
F13 C51 F15 106.3(5) . . ?
F13 C51 C48 115.5(6) . . ?
F14 C51 F15 107.7(6) . . ?
F14 C51 C48 109.9(5) . . ?
F15 C51 C48 109.2(5) . . ?
O2 C52 C53 108.6(4) . . ?
O2 C52 C54 113.4(4) . . ?
O2 C52 C55 110.6(4) . . ?
C53 C52 C55 105.6(5) . . ?
C54 C52 C53 109.3(4) . . ?
C54 C52 C55 109.1(5) . . ?
F16 C53 F17 109.3(5) . . ?
F16 C53 C52 112.5(5) . . ?
F17 C53 C52 107.0(4) . . ?
F18 C53 F16 109.2(5) . . ?
F18 C53 F17 108.7(5) . . ?
F18 C53 C52 110.1(5) . . ?
F19 C54 F20 107.5(5) . . ?
F19 C54 C52 109.9(5) . . ?
F20 C54 C52 109.8(5) . . ?
F21 C54 F19 105.7(5) . . ?
F21 C54 F20 110.2(5) . . ?
F21 C54 C52 113.4(5) . . ?
F22 C55 F23 105.8(6) . . ?
F22 C55 F24 111.9(7) . . ?
F22 C55 C52 112.6(5) . . ?
F23 C55 C52 105.6(6) . . ?
F24 C55 F23 110.8(5) . . ?
F24 C55 C52 110.0(5) . . ?
O3 C56 C57 98.9(5) . . ?
O3 C56 C58 110.9(6) . . ?
O3 C56 C59 120.1(6) . . ?
O3A C56 C57 128.2(6) . . ?
O3A C56 C58 103.5(6) . . ?
O3A C56 C59 96.2(6) . . ?
C57 C56 C59 107.3(5) . . ?
C58 C56 C57 111.9(6) . . ?
C58 C56 C59 107.5(5) . . ?
F25 C57 F26 112.3(7) . . ?
F25 C57 C56 107.9(8) . . ?
F26 C57 C56 111.8(5) . . ?
F27 C57 F25 108.1(6) . . ?
F27 C57 F26 105.3(8) . . ?
F27 C57 C56 111.3(6) . . ?
F28 C58 F29 102.9(5) . . ?
F28 C58 C56 116.0(6) . . ?
F29 C58 C56 106.1(6) . . ?
F30 C58 F28 109.5(6) . . ?
F30 C58 F29 105.7(7) . . ?
F30 C58 C56 115.3(6) . . ?
F31 C59 C56 110.4(5) . . ?
F32 C59 F31 106.5(6) . . ?
F32 C59 F33 112.7(6) . . ?
F32 C59 C56 111.2(5) . . ?
F33 C59 F31 105.1(5) . . ?
F33 C59 C56 110.7(6) . . ?
O4 C60 C61 105.2(5) . . ?
O4 C60 C62 103.5(5) . . ?
O4 C60 C63 122.4(5) . . ?
O4A C60 C61 115.0(8) . . ?
O4A C60 C62 121.0(8) . . ?
O4A C60 C63 94.8(7) . . ?
C62 C60 C61 107.0(5) . . ?
C62 C60 C63 109.5(5) . . ?
C63 C60 C61 108.3(5) . . ?
F34 C61 F35 111.1(6) . . ?
F34 C61 C60 111.4(5) . . ?
F35 C61 C60 107.3(5) . . ?
F36 C61 F34 107.2(6) . . ?
F36 C61 F35 110.2(6) . . ?
F36 C61 C60 109.6(5) . . ?
F37 C62 F38 108.1(6) . . ?
F37 C62 F39 107.7(6) . . ?
F37 C62 C60 113.6(5) . . ?
F38 C62 F39 108.0(5) . . ?
F38 C62 C60 110.2(5) . . ?
F39 C62 C60 109.1(5) . . ?
F40 C63 F42 107.3(6) . . ?
F40 C63 C60 110.0(7) . . ?
F41 C63 F40 106.1(7) . . ?
F41 C63 F42 112.4(8) . . ?
F41 C63 C60 112.0(6) . . ?
F42 C63 C60 108.9(6) . . ?
C65 C64 H64 119.1 . . ?
C69 C64 H64 119.1 . . ?
C69 C64 C65 121.8(6) . . ?
C69 C64 F44 123.7(7) . . ?
F44 C64 C65 114.5(7) . . ?
C64 C65 H65 120.3 . . ?
C64 C65 C66 119.4(6) . . ?
C66 C65 H65 120.3 . . ?
F44A C65 C64 110.7(12) . . ?
F44A C65 C66 129.8(12) . . ?
C65 C66 H66 120.7 . . ?
C65 C66 C67 118.6(6) . . ?
C67 C66 H66 120.7 . . ?
F43 C67 C66 123.3(7) . . ?
C66 C67 H67 119.9 . . ?
C68 C67 F43 116.5(6) . . ?
C68 C67 C66 120.2(6) . . ?
C68 C67 H67 119.9 . . ?
C67 C68 H68 119.8 . . ?
C67 C68 C69 120.4(6) . . ?
C69 C68 H68 119.8 . . ?
F43A C68 C67 111.5(9) . . ?
F43A C68 C69 128.1(10) . . ?
C64 C69 C68 119.6(6) . . ?
C64 C69 H69 120.2 . . ?
C68 C69 H69 120.2 . . ?
C42 F5 Mg1 165.9(11) . . ?
F5 C42 C47 120.1(12) . . ?
F5 C42 C43 119.8(12) . . ?
C47 C42 C43 120.0 . . ?
C42 C47 H47 120.0 . . ?
C46 C47 C42 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C46 H46 120.0 . . ?
C45 C46 C47 120.0 . . ?
C45 C46 H46 120.0 . . ?
F6 C45 C46 121.2(10) . . ?
F6 C45 C44 118.8(10) . . ?
C46 C45 C44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C43 C44 C45 120.0 . . ?
C43 C44 H44 120.0 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.0 . . ?
C44 C43 H43 120.0 . . ?

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 F1 C30 C31 -31.1(6) . . . . ?
Mg1 F1 C30 C35 148.9(4) . . . . ?
Mg1 F3 C36 C37 -47.6(9) . . . . ?
Mg1 F3 C36 C41 134.3(6) . . . . ?
Mg1 F5A C42A C47A 81(2) . . . . ?
Mg1 F5A C42A C43A -98(2) . . . . ?
Mg1 N1 C2 C1 -178.4(3) . . . . ?
Mg1 N1 C2 C3 3.9(5) . . . . ?
Mg1 N1 C18 C19 96.3(4) . . . . ?
Mg1 N1 C18 C23 -81.6(4) . . . . ?
Mg1 N2 C4 C3 -4.7(5) . . . . ?
Mg1 N2 C4 C5 176.5(3) . . . . ?
Mg1 N2 C6 C7 -98.5(4) . . . . ?
Mg1 N2 C6 C11 78.2(4) . . . . ?
Mg1 F5 C42 C47 -3(3) . . . . ?
Mg1 F5 C42 C43 174(3) . . . . ?
F1 C30 C31 C32 179.5(4) . . . . ?
F1 C30 C35 C34 -179.2(4) . . . . ?
F2 C33 C34 C35 -178.4(4) . . . . ?
F3 C36 C37 C38 -179.5(4) . . . . ?
F3 C36 C41 C40 179.2(4) . . . . ?
F4 C39 C40 C41 178.9(5) . . . . ?
F5A C42A C47A C46A -179.3(7) . . . . ?
F5A C42A C43A C44A 179.3(6) . . . . ?
F6A C45A C44A C43A 179.9(12) . . . . ?
N1 C2 C3 C4 13.7(6) . . . . ?
N1 C18 C19 C20 -177.3(4) . . . . ?
N1 C18 C19 C24 3.8(6) . . . . ?
N1 C18 C23 C22 177.4(3) . . . . ?
N1 C18 C23 C27 -2.3(6) . . . . ?
N2 C6 C7 C8 176.8(3) . . . . ?
N2 C6 C7 C12 -3.3(6) . . . . ?
N2 C6 C11 C10 -177.9(3) . . . . ?
N2 C6 C11 C15 3.6(5) . . . . ?
C1 C2 C3 C4 -164.2(4) . . . . ?
C2 N1 C18 C19 -91.2(4) . . . . ?
C2 N1 C18 C23 90.9(4) . . . . ?
C2 C3 C4 N2 -13.2(6) . . . . ?
C2 C3 C4 C5 165.6(4) . . . . ?
C4 N2 C6 C7 82.8(4) . . . . ?
C4 N2 C6 C11 -100.4(4) . . . . ?
C6 N2 C4 C3 173.9(3) . . . . ?
C6 N2 C4 C5 -4.8(5) . . . . ?
C6 C7 C8 C9 0.6(6) . . . . ?
C6 C7 C12 C13 -125.1(4) . . . . ?
C6 C7 C12 C14 111.2(4) . . . . ?
C6 C11 C15 C16 85.9(5) . . . . ?
C6 C11 C15 C17 -149.6(4) . . . . ?
C7 C6 C11 C10 -1.2(6) . . . . ?
C7 C6 C11 C15 -179.6(4) . . . . ?
C7 C8 C9 C10 -0.2(6) . . . . ?
C8 C7 C12 C13 54.8(5) . . . . ?
C8 C7 C12 C14 -68.8(5) . . . . ?
C8 C9 C10 C11 -0.9(7) . . . . ?
C9 C10 C11 C6 1.6(6) . . . . ?
C9 C10 C11 C15 -179.9(4) . . . . ?
C10 C11 C15 C16 -92.6(5) . . . . ?
C10 C11 C15 C17 31.9(6) . . . . ?
C11 C6 C7 C8 0.1(5) . . . . ?
C11 C6 C7 C12 -180.0(4) . . . . ?
C12 C7 C8 C9 -179.4(4) . . . . ?
C18 N1 C2 C1 8.9(5) . . . . ?
C18 N1 C2 C3 -168.8(3) . . . . ?
C18 C19 C20 C21 -0.4(6) . . . . ?
C18 C19 C24 C25 -117.2(5) . . . . ?
C18 C19 C24 C26 120.0(5) . . . . ?
C18 C23 C27 C28 109.4(4) . . . . ?
C18 C23 C27 C29 -126.5(4) . . . . ?
C19 C18 C23 C22 -0.5(6) . . . . ?
C19 C18 C23 C27 179.8(4) . . . . ?
C19 C20 C21 C22 0.2(7) . . . . ?
C20 C19 C24 C25 63.9(6) . . . . ?
C20 C19 C24 C26 -58.9(6) . . . . ?
C20 C21 C22 C23 -0.2(6) . . . . ?
C21 C22 C23 C18 0.3(6) . . . . ?
C21 C22 C23 C27 180.0(4) . . . . ?
C22 C23 C27 C28 -70.3(5) . . . . ?
C22 C23 C27 C29 53.9(5) . . . . ?
C23 C18 C19 C20 0.6(6) . . . . ?
C23 C18 C19 C24 -178.4(4) . . . . ?
C24 C19 C20 C21 178.6(4) . . . . ?
C30 C31 C32 C33 -0.1(7) . . . . ?
C31 C30 C35 C34 0.8(8) . . . . ?
C31 C32 C33 F2 178.6(4) . . . . ?
C31 C32 C33 C34 0.5(7) . . . . ?
C32 C33 C34 C35 -0.2(8) . . . . ?
C33 C34 C35 C30 -0.4(8) . . . . ?
C35 C30 C31 C32 -0.5(7) . . . . ?
C36 C37 C38 C39 0.6(8) . . . . ?
C37 C36 C41 C40 1.3(7) . . . . ?
C37 C38 C39 F4 -179.2(5) . . . . ?
C37 C38 C39 C40 0.6(8) . . . . ?
C38 C39 C40 C41 -0.8(8) . . . . ?
C39 C40 C41 C36 0.0(7) . . . . ?
C41 C36 C37 C38 -1.5(8) . . . . ?
C42A C47A C46A C45A 0.0 . . . . ?
C47A C42A C43A C44A 0.0 . . . . ?
C47A C46A C45A F6A -179.9(12) . . . . ?
C47A C46A C45A C44A 0.0 . . . . ?
C46A C45A C44A C43A 0.0 . . . . ?
C45A C44A C43A C42A 0.0 . . . . ?
C43A C42A C47A C46A 0.0 . . . . ?
Al1 O2 C52 C53 -148.1(5) . . . . ?
Al1 O2 C52 C54 90.2(7) . . . . ?
Al1 O2 C52 C55 -32.7(9) . . . . ?
Al1 O4 C60 O4A -32.0(15) . . . . ?
Al1 O4 C60 C61 -147.0(11) . . . . ?
Al1 O4 C60 C62 100.8(12) . . . . ?
Al1 O4 C60 C63 -23.1(15) . . . . ?
Al1 O4A C60 O4 40.0(13) . . . . ?
Al1 O4A C60 C61 115(2) . . . . ?
Al1 O4A C60 C62 -16(3) . . . . ?
Al1 O4A C60 C63 -133(2) . . . . ?
Al1 O1 C48 C49 -177.3(6) . . . . ?
Al1 O1 C48 C50 -57.2(8) . . . . ?
Al1 O1 C48 C51 62.8(8) . . . . ?
Al1 O3 C56 O3A -17.9(9) . . . . ?
Al1 O3 C56 C57 142.8(9) . . . . ?
Al1 O3 C56 C58 -99.6(11) . . . . ?
Al1 O3 C56 C59 26.8(12) . . . . ?
Al1 O3A C56 O3 24.2(12) . . . . ?
Al1 O3A C56 C57 0(2) . . . . ?
Al1 O3A C56 C58 132.2(18) . . . . ?
Al1 O3A C56 C59 -118.0(18) . . . . ?
O2 Al1 O4 C60 103.9(12) . . . . ?
O2 Al1 O4A C60 -154(2) . . . . ?
O2 Al1 O1 C48 16.6(7) . . . . ?
O2 Al1 O3 C56 167.4(9) . . . . ?
O2 Al1 O3A C56 -60(2) . . . . ?
O2 C52 C53 F16 164.1(5) . . . . ?
O2 C52 C53 F17 -75.9(5) . . . . ?
O2 C52 C53 F18 42.1(6) . . . . ?
O2 C52 C54 F19 43.7(6) . . . . ?
O2 C52 C54 F20 -74.4(6) . . . . ?
O2 C52 C54 F21 161.8(5) . . . . ?
O2 C52 C55 F22 162.7(6) . . . . ?
O2 C52 C55 F23 47.7(6) . . . . ?
O2 C52 C55 F24 -71.8(6) . . . . ?
O4 Al1 O2 C52 54.9(7) . . . . ?
O4 Al1 O4A C60 -40.9(14) . . . . ?
O4 Al1 O1 C48 142.7(7) . . . . ?
O4 Al1 O3 C56 49.5(11) . . . . ?
O4 Al1 O3A C56 -173.8(19) . . . . ?
O4 C60 C61 F34 -152.4(6) . . . . ?
O4 C60 C61 F35 85.7(6) . . . . ?
O4 C60 C61 F36 -33.9(7) . . . . ?
O4 C60 C62 F37 -175.3(6) . . . . ?
O4 C60 C62 F38 63.3(6) . . . . ?
O4 C60 C62 F39 -55.1(6) . . . . ?
O4 C60 C63 F40 -42.3(9) . . . . ?
O4 C60 C63 F41 -160.0(7) . . . . ?
O4 C60 C63 F42 75.0(9) . . . . ?
O4A Al1 O2 C52 76.7(8) . . . . ?
O4A Al1 O4 C60 30.2(14) . . . . ?
O4A Al1 O1 C48 125.6(8) . . . . ?
O4A Al1 O3 C56 47.2(13) . . . . ?
O4A Al1 O3A C56 179.3(19) . . . . ?
O4A C60 C61 F34 179.7(7) . . . . ?
O4A C60 C61 F35 57.9(8) . . . . ?
O4A C60 C61 F36 -61.8(9) . . . . ?
O4A C60 C62 F37 -151.7(9) . . . . ?
O4A C60 C62 F38 86.9(9) . . . . ?
O4A C60 C62 F39 -31.5(10) . . . . ?
O4A C60 C63 F40 -38.1(10) . . . . ?
O4A C60 C63 F41 -155.9(10) . . . . ?
O4A C60 C63 F42 79.1(10) . . . . ?
O1 Al1 O2 C52 -176.4(6) . . . . ?
O1 Al1 O4 C60 -20.1(13) . . . . ?
O1 Al1 O4A C60 94(2) . . . . ?
O1 Al1 O3 C56 -79.0(10) . . . . ?
O1 Al1 O3A C56 69.1(19) . . . . ?
O1 C48 C49 F7 -164.4(5) . . . . ?
O1 C48 C49 F8 75.7(5) . . . . ?
O1 C48 C49 F9 -44.4(6) . . . . ?
O1 C48 C50 F10 78.8(5) . . . . ?
O1 C48 C50 F11 -160.3(4) . . . . ?
O1 C48 C50 F12 -39.6(5) . . . . ?
O1 C48 C51 F13 -162.5(5) . . . . ?
O1 C48 C51 F14 75.0(6) . . . . ?
O1 C48 C51 F15 -42.8(5) . . . . ?
O3 Al1 O2 C52 -61.0(7) . . . . ?
O3 Al1 O4 C60 -145.1(11) . . . . ?
O3 Al1 O4A C60 -35(3) . . . . ?
O3 Al1 O1 C48 -92.9(7) . . . . ?
O3 Al1 O3A C56 -23.4(12) . . . . ?
O3 C56 C57 F25 -81.6(7) . . . . ?
O3 C56 C57 F26 154.3(7) . . . . ?
O3 C56 C57 F27 36.9(9) . . . . ?
O3 C56 C58 F28 -176.0(6) . . . . ?
O3 C56 C58 F29 -62.5(7) . . . . ?
O3 C56 C58 F30 54.1(9) . . . . ?
O3 C56 C59 F31 -86.0(7) . . . . ?
O3 C56 C59 F32 31.9(8) . . . . ?
O3 C56 C59 F33 158.0(6) . . . . ?
O3A Al1 O2 C52 -46.0(8) . . . . ?
O3A Al1 O4 C60 -132.3(12) . . . . ?
O3A Al1 O4A C60 -22(3) . . . . ?
O3A Al1 O1 C48 -119.8(7) . . . . ?
O3A Al1 O3 C56 18.2(9) . . . . ?
O3A C56 C57 F25 -68.9(10) . . . . ?
O3A C56 C57 F26 167.0(8) . . . . ?
O3A C56 C57 F27 49.6(12) . . . . ?
O3A C56 C58 F28 151.9(7) . . . . ?
O3A C56 C58 F29 -94.6(7) . . . . ?
O3A C56 C58 F30 22.0(10) . . . . ?
O3A C56 C59 F31 -64.3(7) . . . . ?
O3A C56 C59 F32 53.6(7) . . . . ?
O3A C56 C59 F33 179.7(6) . . . . ?
C49 C48 C50 F10 -163.3(4) . . . . ?
C49 C48 C50 F11 -42.4(6) . . . . ?
C49 C48 C50 F12 78.3(5) . . . . ?
C49 C48 C51 F13 79.7(6) . . . . ?
C49 C48 C51 F14 -42.7(7) . . . . ?
C49 C48 C51 F15 -160.6(4) . . . . ?
C50 C48 C49 F7 75.6(6) . . . . ?
C50 C48 C49 F8 -44.2(6) . . . . ?
C50 C48 C49 F9 -164.3(4) . . . . ?
C50 C48 C51 F13 -41.6(7) . . . . ?
C50 C48 C51 F14 -164.0(5) . . . . ?
C50 C48 C51 F15 78.1(5) . . . . ?
C51 C48 C49 F7 -44.6(6) . . . . ?
C51 C48 C49 F8 -164.5(5) . . . . ?
C51 C48 C49 F9 75.5(6) . . . . ?
C51 C48 C50 F10 -42.1(6) . . . . ?
C51 C48 C50 F11 78.8(6) . . . . ?
C51 C48 C50 F12 -160.5(5) . . . . ?
C53 C52 C54 F19 -77.7(6) . . . . ?
C53 C52 C54 F20 164.3(5) . . . . ?
C53 C52 C54 F21 40.4(7) . . . . ?
C53 C52 C55 F22 -79.9(7) . . . . ?
C53 C52 C55 F23 165.1(5) . . . . ?
C53 C52 C55 F24 45.5(6) . . . . ?
C54 C52 C53 F16 -71.8(6) . . . . ?
C54 C52 C53 F17 48.3(6) . . . . ?
C54 C52 C53 F18 166.2(5) . . . . ?
C54 C52 C55 F22 37.4(8) . . . . ?
C54 C52 C55 F23 -77.6(6) . . . . ?
C54 C52 C55 F24 162.8(5) . . . . ?
C55 C52 C53 F16 45.4(6) . . . . ?
C55 C52 C53 F17 165.4(4) . . . . ?
C55 C52 C53 F18 -76.6(6) . . . . ?
C55 C52 C54 F19 167.4(5) . . . . ?
C55 C52 C54 F20 49.4(6) . . . . ?
C55 C52 C54 F21 -74.5(6) . . . . ?
C57 C56 C58 F28 -66.7(8) . . . . ?
C57 C56 C58 F29 46.8(7) . . . . ?
C57 C56 C58 F30 163.4(7) . . . . ?
C57 C56 C59 F31 162.5(6) . . . . ?
C57 C56 C59 F32 -79.6(7) . . . . ?
C57 C56 C59 F33 46.5(7) . . . . ?
C58 C56 C57 F25 161.6(6) . . . . ?
C58 C56 C57 F26 37.5(9) . . . . ?
C58 C56 C57 F27 -80.0(8) . . . . ?
C58 C56 C59 F31 42.0(7) . . . . ?
C58 C56 C59 F32 159.9(6) . . . . ?
C58 C56 C59 F33 -74.0(6) . . . . ?
C59 C56 C57 F25 43.8(7) . . . . ?
C59 C56 C57 F26 -80.2(8) . . . . ?
C59 C56 C57 F27 162.3(7) . . . . ?
C59 C56 C58 F28 50.8(8) . . . . ?
C59 C56 C58 F29 164.4(5) . . . . ?
C59 C56 C58 F30 -79.0(8) . . . . ?
C61 C60 C62 F37 73.9(7) . . . . ?
C61 C60 C62 F38 -47.5(6) . . . . ?
C61 C60 C62 F39 -165.9(5) . . . . ?
C61 C60 C63 F40 80.2(7) . . . . ?
C61 C60 C63 F41 -37.5(8) . . . . ?
C61 C60 C63 F42 -162.5(6) . . . . ?
C62 C60 C61 F34 -42.8(7) . . . . ?
C62 C60 C61 F35 -164.7(5) . . . . ?
C62 C60 C61 F36 75.7(6) . . . . ?
C62 C60 C63 F40 -163.5(5) . . . . ?
C62 C60 C63 F41 78.8(7) . . . . ?
C62 C60 C63 F42 -46.2(8) . . . . ?
C63 C60 C61 F34 75.1(7) . . . . ?
C63 C60 C61 F35 -46.7(7) . . . . ?
C63 C60 C61 F36 -166.4(6) . . . . ?
C63 C60 C62 F37 -43.2(8) . . . . ?
C63 C60 C62 F38 -164.7(5) . . . . ?
C63 C60 C62 F39 77.0(6) . . . . ?
F43 C67 C68 C69 178.7(5) . . . . ?
F43 C67 C68 F43A 0.1(10) . . . . ?
C64 C65 C66 C67 1.1(9) . . . . ?
C65 C64 C69 C68 0.8(9) . . . . ?
C65 C66 C67 F43 -178.8(6) . . . . ?
C65 C66 C67 C68 -0.9(9) . . . . ?
C66 C67 C68 C69 0.6(9) . . . . ?
C66 C67 C68 F43A -177.9(9) . . . . ?
C67 C68 C69 C64 -0.6(8) . . . . ?
C69 C64 C65 C66 -1.1(9) . . . . ?
C69 C64 C65 F44A 176.5(10) . . . . ?
F6 C45 C44 C43 -178.5(5) . . . . ?
F5 C42 C47 C46 176.7(9) . . . . ?
F5 C42 C43 C44 -176.7(9) . . . . ?
F43A C68 C69 C64 177.7(10) . . . . ?
F44 C64 C65 C66 178.1(6) . . . . ?
F44 C64 C65 F44A -4.3(12) . . . . ?
F44 C64 C69 C68 -178.3(6) . . . . ?
F44A C65 C66 C67 -175.9(12) . . . . ?
C42 C47 C46 C45 0.0 . . . . ?
C47 C42 C43 C44 0.0 . . . . ?
C47 C46 C45 F6 178.5(6) . . . . ?
C47 C46 C45 C44 0.0 . . . . ?
C46 C45 C44 C43 0.0 . . . . ?
C45 C44 C43 C42 0.0 . . . . ?
C43 C42 C47 C46 0.0 . . . . ?

_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_s17msh114
_database_code_depnum_ccdc_archive 'CCDC 1838035'
_audit_update_record             
;
2018-04-18 deposited with the CCDC.
2018-08-15 downloaded from the CCDC.
;
_audit_creation_date             2017-10-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C41 H64 Ca N2 O3, Al C16 F36 O4'
_chemical_formula_sum            'C58 H66 Al Ca F36 N2 O7.25'
_chemical_formula_weight         1658.18
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'colorless needles'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.3641 1.2855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   12.7913(3)
_cell_length_b                   15.0553(3)
_cell_length_c                   20.0086(4)
_cell_angle_alpha                73.743(2)
_cell_angle_beta                 72.551(2)
_cell_angle_gamma                88.127(2)
_cell_volume                     3523.38(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    25525
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.0130
_cell_measurement_theta_min      3.6240
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.228
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1686
_exptl_crystal_size_max          0.319
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            48376
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.161
_diffrn_reflns_theta_min         3.319
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12824
_reflns_number_total             14062
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1348
_refine_ls_number_reflns         14062
_refine_ls_number_restraints     1989
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0439
_refine_ls_restrained_S_all      1.109
_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)+(0.0718P)²+1.3575P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1233
_refine_special_details          
;
This structure contains one cation, one anion and a small amount 
of diffuse solvent in the asymmetric unit.  
The hydrogen atoms attached to C34 in the former were located, 
and refined subject to being equidistant from the parent atom. 
The anion exhibited extensive 60:40 disorder pertaining to three 
of the -OC(CF3)3 groups, which was modelled using the excellent DSR 
(Disordered Structure Refinement) routine made available by Daniel 
Kratzert et al. as the Fragment DB module,for implementation in via 
Olex2. Overall, the lattice contains some small voids, centred 
around the unit cell corners. These 'pockets' appear to contain a 
small amount of diffuse solvent, which was treated using the 
solvent mask algorithm in Olex2. Based on the electron density 
evident before employing the solvent mask, in addition to the 
analysis afforded by said algorithm, an allowance of one quarter 
of a molecule of THF has been made, per asymmetric unit, in the 
formula as presented herein. 

;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H30A,H30B} of C30, {H31A,H31B} of C31, {H36C,H36D} of
  C36A, {H35C,H35D} of C35A, {H32A,H32B} of C32, {H33A,H33B} of C33, {H35A,
  H35B} of C35, {H36A,H36B} of C36, {H38A,H38B} of C38, {H39A,H39B} of C39,
  {H40A,H40B} of C40, {H41A,H41B} of C41, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, {H17A,H17B} of C17
2. Restrained distances
 O1_5-C1_5
 O1_7-C1_7
 O1_6-C1_6
 1.35 with sigma of 0.02
 C36-C35 = C36A-C35A = C37-C36 = C37-C36A = C35-C34 = C35A-C34
 1.51 with sigma of 0.01
 C1_5-C2_5 \\sim C1_5-C3_5 \\sim C1_5-C4_5
 C1_7-C2_7 \\sim C1_7-C3_7 \\sim C1_7-C4_7
 C1_6-C2_6 \\sim C1_6-C3_6 \\sim C1_6-C4_6
 with sigma of 0.02
 F1_5-C2_5 \\sim F2_5-C2_5 \\sim F3_5-C2_5 \\sim F4_5-C3_5 \\sim F5_5-C3_5
\\sim F6_5-C3_5 \\sim F7_5-
 C4_5 \\sim F8_5-C4_5 \\sim F9_5-C4_5
 F1_7-C2_7 \\sim F2_7-C2_7 \\sim F3_7-C2_7 \\sim F4_7-C3_7 \\sim F5_7-C3_7
\\sim F6_7-C3_7 \\sim F7_7-
 C4_7 \\sim F8_7-C4_7 \\sim F9_7-C4_7
 F1_6-C2_6 \\sim F2_6-C2_6 \\sim F3_6-C2_6 \\sim F4_6-C3_6 \\sim F5_6-C3_6
\\sim F6_6-C3_6 \\sim F7_6-
 C4_6 \\sim F8_6-C4_6 \\sim F9_6-C4_6
 with sigma of 0.02
 C2_5-C3_5 \\sim C3_5-C4_5 \\sim C2_5-C4_5
 C2_7-C3_7 \\sim C3_7-C4_7 \\sim C2_7-C4_7
 C2_6-C3_6 \\sim C3_6-C4_6 \\sim C2_6-C4_6
 with sigma of 0.02
 O1_5-C2_5 \\sim O1_5-C3_5 \\sim O1_5-C4_5
 O1_7-C2_7 \\sim O1_7-C3_7 \\sim O1_7-C4_7
 O1_6-C2_6 \\sim O1_6-C3_6 \\sim O1_6-C4_6
 with sigma of 0.02
 F1_5-F2_5 \\sim F2_5-F3_5 \\sim F3_5-F1_5 \\sim F4_5-F5_5 \\sim F5_5-F6_5
\\sim F6_5-F4_5 \\sim F7_5-
 F8_5 \\sim F8_5-F9_5 \\sim F9_5-F7_5
 F1_7-F2_7 \\sim F2_7-F3_7 \\sim F3_7-F1_7 \\sim F4_7-F5_7 \\sim F5_7-F6_7
\\sim F6_7-F4_7 \\sim F7_7-
 F8_7 \\sim F8_7-F9_7 \\sim F9_7-F7_7
 F1_6-F2_6 \\sim F2_6-F3_6 \\sim F3_6-F1_6 \\sim F4_6-F5_6 \\sim F5_6-F6_6
\\sim F6_6-F4_6 \\sim F7_6-
 F8_6 \\sim F8_6-F9_6 \\sim F9_6-F7_6
 with sigma of 0.02
 F1_5-C1_5 \\sim F2_5-C1_5 \\sim F3_5-C1_5 \\sim F4_5-C1_5 \\sim F5_5-C1_5
\\sim F6_5-C1_5 \\sim F7_5-
 C1_5 \\sim F8_5-C1_5 \\sim F9_5-C1_5
 F1_7-C1_7 \\sim F2_7-C1_7 \\sim F3_7-C1_7 \\sim F4_7-C1_7 \\sim F5_7-C1_7
\\sim F6_7-C1_7 \\sim F7_7-
 C1_7 \\sim F8_7-C1_7 \\sim F9_7-C1_7
 F1_6-C1_6 \\sim F2_6-C1_6 \\sim F3_6-C1_6 \\sim F4_6-C1_6 \\sim F5_6-C1_6
\\sim F6_6-C1_6 \\sim F7_6-
 C1_6 \\sim F8_6-C1_6 \\sim F9_6-C1_6
 with sigma of 0.08
3. Uiso/Uaniso restraints and constraints
O1_5 \\sim C1_5 \\sim C2_5 \\sim F1_5 \\sim F2_5 \\sim F3_5 \\sim C3_5 \\sim
F4_5 \\sim F5_5 \\sim F6_5 \\sim C4_5 \\sim F7_5 \\sim F8_5 \\sim F9_5 \\sim
O1_7 \\sim C1_7 \\sim C2_7 \\sim F1_7 \\sim F2_7 \\sim F3_7 \\sim C3_7 \\sim
F4_7 \\sim F5_7 \\sim F6_7 \\sim C4_7 \\sim F7_7 \\sim F8_7 \\sim F9_7 \\sim
O1_6 \\sim C1_6 \\sim C2_6 \\sim F1_6 \\sim F2_6 \\sim F3_6 \\sim C3_6 \\sim
F4_6 \\sim F5_6 \\sim F6_6 \\sim C4_6 \\sim F7_6 \\sim F8_6 \\sim F9_6: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 O1_2, C1_2, C2_2, F1_2, F2_2, F3_2, C3_2, F4_2, F5_2, F6_2, C4_2, F7_2, F8_2,
 F9_2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1_4, C1_4, C2_4, F1_4, F2_4, F3_4, C3_4, F4_4, F5_4, F6_4, C4_4, F7_4, F8_4,
 F9_4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C34, C35, C36, C37
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C37, C36A, C35A, C34
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1_5, C1_5, C2_5, F1_5, F2_5, F3_5, C3_5, F4_5, F5_5, F6_5, C4_5, F7_5, F8_5,
 F9_5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1_7, C1_7, C2_7, F1_7, F2_7, F3_7, C3_7, F4_7, F5_7, F6_7, C4_7, F7_7, F8_7,
 F9_7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1_6, C1_6, C2_6, F1_6, F2_6, F3_6, C3_6, F4_6, F5_6, F6_6, C4_6, F7_6, F8_6,
 F9_6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: H34A(0.35) H34B(0.35) H34C(0.65) H34D(0.65) C35(0.35) H35A(0.35)
 H35B(0.35) C36(0.35) H36A(0.35) H36B(0.35) H37A(0.35) H37B(0.35) H37C(0.65)
 H37D(0.65) O4(0.6) C36A(0.65) H36C(0.65) H36D(0.65) C35A(0.65) H35C(0.65)
 H35D(0.65) F2(0.6) F5(0.6) F1(0.6) F4(0.6) F6(0.6) F3(0.6) F7(0.6) F8(0.6)
 F9(0.6) O1(0.6) C3(0.6) C1(0.6) C2(0.6) C4(0.6) F2(0.6) F1(0.6) F6(0.6)
 F8(0.6) F7(0.6) F3(0.6) F5(0.6) F4(0.6) C4(0.6) C2(0.6) C1(0.6) C3(0.6)
 F9(0.6) F2(0.6) F1(0.6) F3(0.6) F6(0.6) F4(0.6) F5(0.6) C4(0.6) F8(0.6)
 F9(0.6) F7(0.6) C3(0.6) C1(0.6) C2(0.6) O1(0.6) O1(0.4) C1(0.4) C2(0.4)
 F1(0.4) F2(0.4) F3(0.4) C3(0.4) F4(0.4) F5(0.4) F6(0.4) C4(0.4) F7(0.4)
 F8(0.4) F9(0.4) O1(0.4) C1(0.4) C2(0.4) F1(0.4) F2(0.4) F3(0.4) C3(0.4)
 F4(0.4) F5(0.4) F6(0.4) C4(0.4) F7(0.4) F8(0.4) F9(0.4) O1(0.4) C1(0.4)
 C2(0.4) F1(0.4) F2(0.4) F3(0.4) C3(0.4) F4(0.4) F5(0.4) F6(0.4) C4(0.4)
 F7(0.4) F8(0.4) F9(0.4)
6.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27)
6.b Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,
 H34B), C34(H34C,H34D), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B),
 C37(H37C,H37D), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B),
  C36A(H36C,H36D), C35A(H35C,H35D)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22)
6.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Ca1 Ca 0.40555(2) 0.19709(2) 0.24083(2) 0.02275(8) Uani 1 1 d . . . . .
O1 O 0.56638(10) 0.16077(9) 0.27276(7) 0.0336(3) Uani 1 1 d . . . . .
O2 O 0.37881(14) 0.34091(9) 0.16158(8) 0.0461(3) Uani 1 1 d . . . . .
O3 O 0.36386(10) 0.29402(8) 0.32155(7) 0.0323(2) Uani 1 1 d . . . . .
N1 N 0.43180(13) 0.11247(9) 0.15419(7) 0.0305(3) Uani 1 1 d . . . . .
N2 N 0.30163(10) 0.06091(8) 0.31472(7) 0.0218(2) Uani 1 1 d . . . . .
C1 C 0.50925(19) -0.02493(13) 0.11661(10) 0.0438(4) Uani 1 1 d . . . . .
H1A H 0.4914 0.0002 0.0708 0.066 Uiso 1 1 calc GR . . . .
H1B H 0.4914 -0.0919 0.1346 0.066 Uiso 1 1 calc GR . . . .
H1C H 0.5877 -0.0130 0.1080 0.066 Uiso 1 1 calc GR . . . .
C2 C 0.44270(14) 0.02140(11) 0.17320(9) 0.0294(3) Uani 1 1 d . . . . .
C3 C 0.39717(13) -0.03918(10) 0.24391(9) 0.0267(3) Uani 1 1 d . . . . .
H3 H 0.4213 -0.1005 0.2506 0.032 Uiso 1 1 calc R . . . .
C4 C 0.32169(12) -0.02279(10) 0.30596(8) 0.0231(3) Uani 1 1 d . . . . .
C5 C 0.26112(15) -0.10833(11) 0.36415(10) 0.0337(3) Uani 1 1 d . . . . .
H5A H 0.2806 -0.1150 0.4090 0.050 Uiso 1 1 calc GR . . . .
H5B H 0.2818 -0.1632 0.3470 0.050 Uiso 1 1 calc GR . . . .
H5C H 0.1818 -0.1021 0.3741 0.050 Uiso 1 1 calc GR . . . .
C6 C 0.46098(19) 0.15924(11) 0.07719(9) 0.0393(4) Uani 1 1 d . . . . .
C7 C 0.3804(2) 0.16356(13) 0.04122(10) 0.0455(5) Uani 1 1 d . . . . .
C8 C 0.4087(3) 0.21109(15) -0.03342(11) 0.0587(7) Uani 1 1 d . . . . .
H8 H 0.3557 0.2145 -0.0585 0.070 Uiso 1 1 calc R . . . .
C9 C 0.5118(3) 0.25290(16) -0.07105(11) 0.0669(8) Uani 1 1 d . . . . .
H9 H 0.5295 0.2839 -0.1218 0.080 Uiso 1 1 calc R . . . .
C10 C 0.5890(3) 0.24990(15) -0.03546(11) 0.0609(7) Uani 1 1 d . . . . .
H10 H 0.6594 0.2799 -0.0618 0.073 Uiso 1 1 calc R . . . .
C11 C 0.5656(2) 0.20313(13) 0.03928(10) 0.0461(5) Uani 1 1 d . . . . .
C12 C 0.2665(2) 0.11884(16) 0.08064(11) 0.0519(5) Uani 1 1 d . . . . .
H12 H 0.2519 0.1131 0.1337 0.062 Uiso 1 1 calc R . . . .
C13 C 0.1747(3) 0.1751(2) 0.05626(18) 0.0724(8) Uani 1 1 d . . . . .
H13A H 0.1844 0.2397 0.0555 0.109 Uiso 1 1 calc GR . . . .
H13B H 0.1032 0.1489 0.0906 0.109 Uiso 1 1 calc GR . . . .
H13C H 0.1784 0.1724 0.0072 0.109 Uiso 1 1 calc GR . . . .
C14 C 0.2565(3) 0.0213(2) 0.0738(2) 0.0803(9) Uani 1 1 d . . . . .
H14A H 0.2782 0.0235 0.0220 0.120 Uiso 1 1 calc GR . . . .
H14B H 0.1803 -0.0034 0.0973 0.120 Uiso 1 1 calc GR . . . .
H14C H 0.3046 -0.0187 0.0976 0.120 Uiso 1 1 calc GR . . . .
C15 C 0.6537(2) 0.20274(15) 0.07558(11) 0.0500(5) Uani 1 1 d . . . . .
H15 H 0.6246 0.1626 0.1270 0.060 Uiso 1 1 calc R . . . .
C16 C 0.7608(3) 0.1625(2) 0.03925(17) 0.0737(8) Uani 1 1 d . . . . .
H16A H 0.7449 0.0999 0.0378 0.111 Uiso 1 1 calc GR . . . .
H16B H 0.8123 0.1597 0.0674 0.111 Uiso 1 1 calc GR . . . .
H16C H 0.7936 0.2021 -0.0106 0.111 Uiso 1 1 calc GR . . . .
C17 C 0.6777(3) 0.3004(2) 0.07901(19) 0.0727(8) Uani 1 1 d . . . . .
H17A H 0.698(4) 0.340(3) 0.035(3) 0.109 Uiso 1 1 d R . . . .
H17B H 0.737(4) 0.293(3) 0.097(3) 0.109 Uiso 1 1 d R . . . .
C18 C 0.21161(12) 0.07289(10) 0.37394(8) 0.0228(3) Uani 1 1 d . . . . .
C19 C 0.11378(13) 0.10434(11) 0.35887(9) 0.0274(3) Uani 1 1 d . . . . .
C20 C 0.02918(13) 0.12638(12) 0.41344(10) 0.0321(3) Uani 1 1 d . . . . .
H20 H -0.0374 0.1465 0.4038 0.039 Uiso 1 1 calc R . . . .
C21 C 0.04041(14) 0.11939(12) 0.48134(10) 0.0340(3) Uani 1 1 d . . . . .
H21 H -0.0173 0.1361 0.5176 0.041 Uiso 1 1 calc R . . . .
C22 C 0.13614(14) 0.08796(12) 0.49607(9) 0.0321(3) Uani 1 1 d . . . . .
H22 H 0.1436 0.0832 0.5427 0.038 Uiso 1 1 calc R . . . .
C23 C 0.22219(12) 0.06298(10) 0.44365(8) 0.0256(3) Uani 1 1 d . . . . .
C24 C 0.09956(15) 0.11467(14) 0.28436(10) 0.0362(4) Uani 1 1 d . . . . .
H24 H 0.1720 0.1059 0.2506 0.043 Uiso 1 1 calc R . . . .
C25 C 0.0169(3) 0.03987(18) 0.28922(16) 0.0654(7) Uani 1 1 d . . . . .
H25A H 0.0438 -0.0215 0.3060 0.098 Uiso 1 1 calc GR . . . .
H25B H 0.0080 0.0479 0.2409 0.098 Uiso 1 1 calc GR . . . .
H25C H -0.0541 0.0455 0.3238 0.098 Uiso 1 1 calc GR . . . .
C26 C 0.0634(3) 0.21017(16) 0.25215(14) 0.0583(6) Uani 1 1 d . . . . .
H26A H -0.0086 0.2196 0.2837 0.088 Uiso 1 1 calc GR . . . .
H26B H 0.0585 0.2148 0.2034 0.088 Uiso 1 1 calc GR . . . .
H26C H 0.1171 0.2576 0.2486 0.088 Uiso 1 1 calc GR . . . .
C27 C 0.32365(13) 0.02597(12) 0.46416(9) 0.0295(3) Uani 1 1 d . . . . .
H27 H 0.3729 0.0056 0.4225 0.035 Uiso 1 1 calc R . . . .
C28 C 0.29308(16) -0.05849(15) 0.53199(11) 0.0428(4) Uani 1 1 d . . . . .
H28A H 0.2514 -0.0388 0.5747 0.064 Uiso 1 1 calc GR . . . .
H28B H 0.3601 -0.0864 0.5401 0.064 Uiso 1 1 calc GR . . . .
H28C H 0.2482 -0.1041 0.5244 0.064 Uiso 1 1 calc GR . . . .
C29 C 0.38649(17) 0.10090(15) 0.47682(13) 0.0453(4) Uani 1 1 d . . . . .
H29A H 0.4112 0.1519 0.4317 0.068 Uiso 1 1 calc GR . . . .
H29B H 0.4503 0.0747 0.4912 0.068 Uiso 1 1 calc GR . . . .
H29C H 0.3384 0.1243 0.5157 0.068 Uiso 1 1 calc GR . . . .
C30 C 0.59478(16) 0.06528(13) 0.29557(12) 0.0407(4) Uani 1 1 d . . . . .
H30A H 0.5555 0.0247 0.2786 0.049 Uiso 1 1 calc R . . . .
H30B H 0.5761 0.0426 0.3494 0.049 Uiso 1 1 calc R . . . .
C31 C 0.71727(17) 0.06734(15) 0.26020(14) 0.0476(5) Uani 1 1 d . . . . .
H31A H 0.7341 0.0568 0.2115 0.057 Uiso 1 1 calc R . . . .
H31B H 0.7513 0.0195 0.2910 0.057 Uiso 1 1 calc R . . . .
C32 C 0.75815(17) 0.16419(15) 0.25365(16) 0.0541(6) Uani 1 1 d . . . . .
H32A H 0.8037 0.1615 0.2863 0.065 Uiso 1 1 calc R . . . .
H32B H 0.8023 0.1954 0.2028 0.065 Uiso 1 1 calc R . . . .
C33 C 0.65470(16) 0.21494(14) 0.27634(13) 0.0442(4) Uani 1 1 d . . . . .
H33A H 0.6414 0.2195 0.3266 0.053 Uiso 1 1 calc R . . . .
H33B H 0.6613 0.2783 0.2428 0.053 Uiso 1 1 calc R . . . .
C34 C 0.4120(3) 0.43199(15) 0.16108(15) 0.0619(6) Uani 1 1 d D U . . .
H34A H 0.4812 0.4309 0.1738 0.074 Uiso 0.35 1 calc R . P A 3
H34B H 0.3543 0.4568 0.1955 0.074 Uiso 0.35 1 calc R . P A 3
H34C H 0.4930 0.4415 0.1429 0.074 Uiso 0.65 1 calc R . P B 4
H34D H 0.3862 0.4393 0.2110 0.074 Uiso 0.65 1 calc R . P B 4
C35 C 0.4275(9) 0.4872(6) 0.0841(4) 0.074(2) Uani 0.35 1 d D U P C 3
H35A H 0.4108 0.5525 0.0817 0.089 Uiso 0.35 1 calc R . P C 3
H35B H 0.5043 0.4858 0.0540 0.089 Uiso 0.35 1 calc R . P C 3
C36 C 0.3514(13) 0.4451(7) 0.0566(7) 0.105(4) Uani 0.35 1 d D U P C 3
H36A H 0.2837 0.4796 0.0589 0.125 Uiso 0.35 1 calc R . P C 3
H36B H 0.3869 0.4437 0.0056 0.125 Uiso 0.35 1 calc R . P C 3
C37 C 0.3276(3) 0.35306(17) 0.10542(17) 0.0749(9) Uani 1 1 d D U . . .
H37A H 0.2472 0.3416 0.1278 0.090 Uiso 0.35 1 calc R . P C 3
H37B H 0.3544 0.3075 0.0777 0.090 Uiso 0.35 1 calc R . P C 3
H37C H 0.2663 0.3061 0.1205 0.090 Uiso 0.65 1 calc R . P C 4
H37D H 0.3813 0.3473 0.0597 0.090 Uiso 0.65 1 calc R . P C 4
C38 C 0.25061(15) 0.31475(13) 0.35348(11) 0.0371(4) Uani 1 1 d . . . . .
H38A H 0.2028 0.2571 0.3757 0.045 Uiso 1 1 calc R . . . .
H38B H 0.2226 0.3568 0.3157 0.045 Uiso 1 1 calc R . . . .
C39 C 0.25342(18) 0.36049(17) 0.41077(13) 0.0501(5) Uani 1 1 d . . . . .
H39A H 0.2485 0.3141 0.4579 0.060 Uiso 1 1 calc R . . . .
H39B H 0.1932 0.4031 0.4183 0.060 Uiso 1 1 calc R . . . .
C40 C 0.36410(19) 0.41282(17) 0.37789(15) 0.0544(6) Uani 1 1 d . . . . .
H40A H 0.3907 0.4258 0.4160 0.065 Uiso 1 1 calc R . . . .
H40B H 0.3611 0.4720 0.3414 0.065 Uiso 1 1 calc R . . . .
C41 C 0.43633(16) 0.34667(14) 0.34225(11) 0.0388(4) Uani 1 1 d . . . . .
H41A H 0.4955 0.3813 0.2987 0.047 Uiso 1 1 calc R . . . .
H41B H 0.4700 0.3049 0.3769 0.047 Uiso 1 1 calc R . . . .
Al1 Al 0.14975(4) 0.41120(3) 0.71293(2) 0.02329(10) Uani 1 1 d . . . . .
O4 O 0.2647(8) 0.3563(8) 0.6772(7) 0.0335(18) Uani 0.6 1 d . . P D 1
C36A C 0.2877(5) 0.4449(3) 0.0952(4) 0.0820(15) Uani 0.65 1 d D U P C 4
H36C H 0.2121 0.4432 0.1282 0.098 Uiso 0.65 1 calc R . P C 4
H36D H 0.2869 0.4714 0.0441 0.098 Uiso 0.65 1 calc R . P C 4
C35A C 0.3614(7) 0.4998(3) 0.1119(4) 0.0940(19) Uani 0.65 1 d D U P C 4
H35C H 0.3208 0.5447 0.1366 0.113 Uiso 0.65 1 calc R . P C 4
H35D H 0.4182 0.5342 0.0668 0.113 Uiso 0.65 1 calc R . P C 4
O1_1 O 0.16335(10) 0.43518(9) 0.78954(6) 0.0329(3) Uani 1 1 d . . . . .
F3_1 F -0.01207(13) 0.56503(11) 0.89635(8) 0.0627(4) Uani 1 1 d . . . . .
F1_1 F 0.00098(12) 0.55173(10) 0.79023(7) 0.0538(3) Uani 1 1 d . . . . .
F9_1 F 0.00542(15) 0.38420(12) 0.97552(7) 0.0699(4) Uani 1 1 d . . . . .
F8_1 F 0.06483(15) 0.29752(9) 0.90528(8) 0.0651(4) Uani 1 1 d . . . . .
F5_1 F 0.24077(15) 0.38750(11) 0.91475(9) 0.0668(4) Uani 1 1 d . . . . .
F2_1 F 0.13083(14) 0.62205(9) 0.80559(8) 0.0604(4) Uani 1 1 d . . . . .
F4_1 F 0.29241(12) 0.51892(11) 0.83573(8) 0.0579(3) Uani 1 1 d . . . . .
F6_1 F 0.17187(14) 0.51170(11) 0.93864(7) 0.0615(4) Uani 1 1 d . . . . .
F7_1 F -0.06538(12) 0.38627(12) 0.89063(8) 0.0627(4) Uani 1 1 d . . . . .
C2_1 C 0.05783(19) 0.55050(14) 0.83636(11) 0.0428(4) Uani 1 1 d . . . . .
C1_1 C 0.11507(15) 0.45783(12) 0.85170(9) 0.0318(3) Uani 1 1 d . . . . .
C3_1 C 0.2056(2) 0.46944(15) 0.88595(11) 0.0450(5) Uani 1 1 d . . . . .
C4_1 C 0.0282(2) 0.38024(15) 0.90697(11) 0.0479(5) Uani 1 1 d . . . . .
F2_2 F 0.0470(3) 0.19221(18) 0.67307(19) 0.0769(8) Uani 0.6 1 d . U P D 1
F5_2 F -0.1749(5) 0.1787(4) 0.7617(3) 0.0723(15) Uani 0.6 1 d . U P D 1
F1_2 F 0.0886(3) 0.3288(3) 0.60134(18) 0.0666(10) Uani 0.6 1 d . U P D 1
F4_2 F -0.0533(4) 0.1806(3) 0.8132(2) 0.0910(12) Uani 0.6 1 d . U P D 1
F6_2 F -0.1838(3) 0.2737(4) 0.82917(17) 0.1052(14) Uani 0.6 1 d . U P D 1
F3_2 F -0.0624(5) 0.2565(6) 0.6193(4) 0.0697(15) Uani 0.6 1 d . U P D 1
F7_2 F -0.0722(4) 0.4467(2) 0.6254(2) 0.0828(10) Uani 0.6 1 d . U P D 1
F8_2 F -0.1440(5) 0.4436(5) 0.7374(4) 0.1059(19) Uani 0.6 1 d . U P D 1
F9_2 F -0.2148(7) 0.3550(7) 0.6908(5) 0.093(2) Uani 0.6 1 d . U P D 1
O1_2 O 0.0346(9) 0.3472(9) 0.7377(7) 0.0338(17) Uani 0.6 1 d . U P D 1
C3_2 C -0.1160(6) 0.2369(6) 0.7826(4) 0.0662(19) Uani 0.6 1 d . U P D 1
C1_2 C -0.0442(6) 0.3153(5) 0.7164(3) 0.0323(12) Uani 0.6 1 d . U P D 1
C2_2 C 0.0049(4) 0.2735(3) 0.6505(2) 0.0469(9) Uani 0.6 1 d . U P D 1
C4_2 C -0.1187(4) 0.3926(4) 0.6899(3) 0.0630(11) Uani 0.6 1 d . U P D 1
F2_3 F 0.3856(4) 0.3033(3) 0.56551(16) 0.0850(12) Uani 0.6 1 d . . P D 1
F1_3 F 0.2913(3) 0.1803(2) 0.6412(2) 0.0899(10) Uani 0.6 1 d . . P D 1
F6_3 F 0.4140(4) 0.4019(3) 0.7315(3) 0.0935(15) Uani 0.6 1 d . . P D 1
F8_3 F 0.2966(4) 0.2498(3) 0.82118(17) 0.0954(12) Uani 0.6 1 d . . P D 1
F7_3 F 0.3549(8) 0.1448(6) 0.7686(5) 0.091(3) Uani 0.6 1 d . . P D 1
F3_3 F 0.4684(8) 0.2007(7) 0.6252(7) 0.101(3) Uani 0.6 1 d . . P D 1
F5_3 F 0.5127(7) 0.2867(7) 0.7204(7) 0.090(2) Uani 0.6 1 d . . P D 1
F4_3 F 0.4973(3) 0.3890(3) 0.6239(3) 0.1182(17) Uani 0.6 1 d . . P D 1
C4_3 C 0.2935(5) 0.2140(4) 0.7656(3) 0.0561(12) Uani 0.6 1 d . . P D 1
C2_3 C 0.3751(8) 0.2432(5) 0.6300(4) 0.0686(18) Uani 0.6 1 d . . P D 1
C1_3 C 0.3375(8) 0.2935(7) 0.6921(4) 0.0384(17) Uani 0.6 1 d . . P D 1
C3_3 C 0.4409(6) 0.3399(6) 0.6957(6) 0.079(2) Uani 0.6 1 d . . P D 1
F9_3 F 0.1911(3) 0.1906(3) 0.7770(2) 0.0775(10) Uani 0.6 1 d . . P D 1
F2_4 F 0.2245(6) 0.4761(4) 0.5163(4) 0.0835(19) Uani 0.6 1 d . U P D 1
F1_4 F 0.3619(3) 0.5186(2) 0.53624(17) 0.0633(8) Uani 0.6 1 d . U P D 1
F3_4 F 0.2962(7) 0.6135(6) 0.4625(5) 0.077(2) Uani 0.6 1 d . U P D 1
F6_4 F 0.0277(5) 0.6530(7) 0.6186(5) 0.0527(16) Uani 0.6 1 d . U P D 1
F4_4 F 0.0599(2) 0.5997(2) 0.52605(15) 0.0599(6) Uani 0.6 1 d . U P D 1
F5_4 F 0.1485(8) 0.7210(5) 0.5150(3) 0.0541(14) Uani 0.6 1 d . U P D 1
C4_4 C 0.2659(2) 0.6436(2) 0.61041(16) 0.0319(5) Uani 0.6 1 d . U P D 1
F8_4 F 0.2050(3) 0.6952(3) 0.6485(2) 0.0535(8) Uani 0.6 1 d . U P D 1
F9_4 F 0.3401(8) 0.7012(4) 0.5546(5) 0.0504(12) Uani 0.6 1 d . U P D 1
F7_4 F 0.3189(7) 0.5967(6) 0.6531(4) 0.0633(19) Uani 0.6 1 d . U P D 1
C3_4 C 0.1067(3) 0.6398(2) 0.56086(17) 0.0340(6) Uani 0.6 1 d . U P D 1
C1_4 C 0.1935(6) 0.5785(6) 0.5903(4) 0.0211(12) Uani 0.6 1 d . U P D 1
C2_4 C 0.2716(4) 0.5460(3) 0.5253(2) 0.0454(8) Uani 0.6 1 d . U P D 1
O1_4 O 0.1393(8) 0.5099(6) 0.6470(4) 0.0208(10) Uani 0.6 1 d . U P D 1
O1_5 O 0.2586(13) 0.3481(12) 0.6826(10) 0.037(3) Uani 0.4 1 d D U P D 2
C1_5 C 0.3359(13) 0.2845(11) 0.6920(7) 0.048(3) Uani 0.4 1 d D U P D 2
C2_5 C 0.2758(7) 0.1977(5) 0.7458(5) 0.070(2) Uani 0.4 1 d D U P D 2
F1_5 F 0.2205(5) 0.1534(3) 0.7192(4) 0.0940(16) Uani 0.4 1 d D U P D 2
F2_5 F 0.3388(11) 0.1328(8) 0.7765(6) 0.067(2) Uani 0.4 1 d D U P D 2
F3_5 F 0.2063(5) 0.2203(3) 0.8059(3) 0.0807(16) Uani 0.4 1 d D U P D 2
C3_5 C 0.4153(9) 0.3228(7) 0.7213(5) 0.075(3) Uani 0.4 1 d D U P D 2
F4_5 F 0.4499(6) 0.4105(4) 0.6834(5) 0.097(2) Uani 0.4 1 d D U P D 2
F5_5 F 0.3759(5) 0.3191(4) 0.7911(3) 0.0910(15) Uani 0.4 1 d D U P D 2
F6_5 F 0.5036(12) 0.2708(10) 0.7135(9) 0.099(4) Uani 0.4 1 d D U P D 2
C4_5 C 0.3923(8) 0.2717(7) 0.6175(5) 0.076(3) Uani 0.4 1 d D U P D 2
F7_5 F 0.4629(5) 0.3364(4) 0.5750(3) 0.0943(16) Uani 0.4 1 d D U P D 2
F8_5 F 0.4415(12) 0.1885(7) 0.6304(9) 0.096(4) Uani 0.4 1 d D U P D 2
F9_5 F 0.3164(6) 0.2557(5) 0.5870(3) 0.0893(16) Uani 0.4 1 d D U P D 2
O1_7 O 0.0174(13) 0.3483(13) 0.7401(9) 0.029(2) Uani 0.4 1 d D U P D 2
C1_7 C -0.0675(9) 0.3196(8) 0.7214(6) 0.048(2) Uani 0.4 1 d D U P D 2
C2_7 C -0.1572(6) 0.3864(5) 0.7336(5) 0.0739(18) Uani 0.4 1 d D U P D 2
F1_7 F -0.2112(4) 0.3743(4) 0.8042(3) 0.0982(15) Uani 0.4 1 d D U P D 2
F2_7 F -0.2311(10) 0.3786(9) 0.7001(7) 0.097(4) Uani 0.4 1 d D U P D 2
F3_7 F -0.1181(7) 0.4736(4) 0.7087(5) 0.087(2) Uani 0.4 1 d D U P D 2
C3_7 C -0.0257(7) 0.3186(6) 0.6431(4) 0.084(2) Uani 0.4 1 d D U P D 2
F4_7 F 0.0750(7) 0.2861(6) 0.6273(4) 0.101(2) Uani 0.4 1 d D U P D 2
F5_7 F -0.0186(6) 0.4067(4) 0.5997(3) 0.111(2) Uani 0.4 1 d D U P D 2
F6_7 F -0.0923(8) 0.2726(7) 0.6232(6) 0.085(3) Uani 0.4 1 d D U P D 2
C4_7 C -0.1061(9) 0.2233(6) 0.7734(5) 0.048(2) Uani 0.4 1 d D U P D 2
F7_7 F -0.0367(5) 0.1609(3) 0.7540(3) 0.0939(15) Uani 0.4 1 d D U P D 2
F8_7 F -0.2046(7) 0.2051(7) 0.7711(6) 0.075(2) Uani 0.4 1 d D U P D 2
F9_7 F -0.1120(6) 0.2175(3) 0.8415(2) 0.0712(14) Uani 0.4 1 d D U P D 2
O1_6 O 0.1597(11) 0.5126(10) 0.6439(7) 0.030(3) Uani 0.4 1 d D U P D 2
C1_6 C 0.2084(9) 0.5857(9) 0.5848(7) 0.030(2) Uani 0.4 1 d D U P D 2
C2_6 C 0.3214(5) 0.6035(4) 0.5895(3) 0.0580(14) Uani 0.4 1 d D U P D 2
F1_6 F 0.3907(4) 0.5417(3) 0.5631(3) 0.0742(13) Uani 0.4 1 d D U P D 2
F2_6 F 0.3578(14) 0.6879(7) 0.5481(8) 0.065(3) Uani 0.4 1 d D U P D 2
F3_6 F 0.3223(8) 0.5878(9) 0.6567(5) 0.059(3) Uani 0.4 1 d D U P D 2
C3_6 C 0.1359(5) 0.6669(4) 0.5907(3) 0.0535(13) Uani 0.4 1 d D U P D 2
F4_6 F 0.0296(7) 0.6465(9) 0.6075(7) 0.055(3) Uani 0.4 1 d D U P D 2
F5_6 F 0.1582(5) 0.7037(4) 0.6406(3) 0.0663(14) Uani 0.4 1 d D U P D 2
F6_6 F 0.1585(10) 0.7355(7) 0.5272(4) 0.052(2) Uani 0.4 1 d D U P D 2
C4_6 C 0.2148(7) 0.5564(5) 0.5175(3) 0.0633(17) Uani 0.4 1 d D U P D 2
F7_6 F 0.1131(4) 0.5623(4) 0.5070(2) 0.0798(14) Uani 0.4 1 d D U P D 2
F8_6 F 0.2819(8) 0.6098(8) 0.4567(6) 0.059(2) Uani 0.4 1 d D U P D 2
F9_6 F 0.2409(12) 0.4683(7) 0.5269(7) 0.089(3) Uani 0.4 1 d D U P 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
Ca1 O1 2.3364(12) . ?
Ca1 O2 2.3821(13) . ?
Ca1 O3 2.4032(11) . ?
Ca1 N1 2.3664(13) . ?
Ca1 N2 2.3364(12) . ?
O1 C30 1.451(2) . ?
O1 C33 1.445(2) . ?
O2 C34 1.445(2) . ?
O2 C37 1.429(3) . ?
O3 C38 1.460(2) . ?
O3 C41 1.456(2) . ?
N1 C2 1.331(2) . ?
N1 C6 1.440(2) . ?
N2 C4 1.3267(19) . ?
N2 C18 1.4320(19) . ?
C1 C2 1.523(2) . ?
C2 C3 1.411(2) . ?
C3 C4 1.404(2) . ?
C4 C5 1.516(2) . ?
C6 C7 1.414(3) . ?
C6 C11 1.404(3) . ?
C7 C8 1.403(3) . ?
C7 C12 1.509(4) . ?
C8 C9 1.376(4) . ?
C9 C10 1.373(4) . ?
C10 C11 1.406(3) . ?
C11 C15 1.512(4) . ?
C12 C13 1.542(4) . ?
C12 C14 1.525(4) . ?
C15 C16 1.539(4) . ?
C15 C17 1.535(3) . ?
C18 C19 1.410(2) . ?
C18 C23 1.408(2) . ?
C19 C20 1.394(2) . ?
C19 C24 1.520(2) . ?
C20 C21 1.383(3) . ?
C21 C22 1.382(3) . ?
C22 C23 1.398(2) . ?
C23 C27 1.519(2) . ?
C24 C25 1.533(3) . ?
C24 C26 1.521(3) . ?
C27 C28 1.536(2) . ?
C27 C29 1.525(2) . ?
C30 C31 1.511(3) . ?
C31 C32 1.523(3) . ?
C32 C33 1.520(3) . ?
C34 C35 1.489(7) . ?
C34 C35A 1.485(5) . ?
C35 C36 1.486(9) . ?
C36 C37 1.434(7) . ?
C37 C36A 1.440(5) . ?
C38 C39 1.503(3) . ?
C39 C40 1.511(3) . ?
C40 C41 1.515(3) . ?
Al1 O4 1.726(10) . ?
Al1 O1_1 1.7276(12) . ?
Al1 O1_2 1.652(11) . ?
Al1 O1_4 1.720(8) . ?
Al1 O1_5 1.715(15) . ?
Al1 O1_7 1.824(15) . ?
Al1 O1_6 1.727(14) . ?
O4 C1_3 1.341(11) . ?
C36A C35A 1.442(7) . ?
O1_1 C1_1 1.344(2) . ?
F3_1 C2_1 1.334(2) . ?
F1_1 C2_1 1.332(2) . ?
F9_1 C4_1 1.332(2) . ?
F8_1 C4_1 1.322(3) . ?
F5_1 C3_1 1.333(3) . ?
F2_1 C2_1 1.327(3) . ?
F4_1 C3_1 1.328(3) . ?
F6_1 C3_1 1.337(2) . ?
F7_1 C4_1 1.326(3) . ?
C2_1 C1_1 1.551(3) . ?
C1_1 C3_1 1.549(3) . ?
C1_1 C4_1 1.565(3) . ?
F2_2 C2_2 1.337(6) . ?
F5_2 C3_2 1.395(9) . ?
F1_2 C2_2 1.333(5) . ?
F4_2 C3_2 1.303(10) . ?
F6_2 C3_2 1.304(10) . ?
F3_2 C2_2 1.273(7) . ?
F7_2 C4_2 1.290(7) . ?
F8_2 C4_2 1.342(7) . ?
F9_2 C4_2 1.364(9) . ?
O1_2 C1_2 1.354(10) . ?
C3_2 C1_2 1.566(9) . ?
C1_2 C2_2 1.571(7) . ?
C1_2 C4_2 1.558(8) . ?
F2_3 C2_3 1.323(8) . ?
F1_3 C2_3 1.377(9) . ?
F6_3 C3_3 1.307(9) . ?
F8_3 C4_3 1.376(6) . ?
F7_3 C4_3 1.283(8) . ?
F3_3 C2_3 1.327(11) . ?
F5_3 C3_3 1.315(11) . ?
F4_3 C3_3 1.396(11) . ?
C4_3 C1_3 1.573(9) . ?
C4_3 F9_3 1.302(7) . ?
C2_3 C1_3 1.579(9) . ?
C1_3 C3_3 1.546(10) . ?
F2_4 C2_4 1.309(8) . ?
F1_4 C2_4 1.274(6) . ?
F3_4 C2_4 1.334(8) . ?
F6_4 C3_4 1.346(8) . ?
F4_4 C3_4 1.311(4) . ?
F5_4 C3_4 1.321(7) . ?
C4_4 F8_4 1.315(5) . ?
C4_4 F9_4 1.334(9) . ?
C4_4 F7_4 1.290(9) . ?
C4_4 C1_4 1.575(7) . ?
C3_4 C1_4 1.566(8) . ?
C1_4 C2_4 1.574(7) . ?
C1_4 O1_4 1.325(9) . ?
O1_5 C1_5 1.371(17) . ?
C1_5 C2_5 1.496(13) . ?
C1_5 C3_5 1.514(13) . ?
C1_5 C4_5 1.511(13) . ?
C2_5 F1_5 1.296(9) . ?
C2_5 F2_5 1.376(10) . ?
C2_5 F3_5 1.387(9) . ?
C3_5 F4_5 1.338(10) . ?
C3_5 F5_5 1.322(10) . ?
C3_5 F6_5 1.347(12) . ?
C4_5 F7_5 1.273(10) . ?
C4_5 F8_5 1.377(10) . ?
C4_5 F9_5 1.353(11) . ?
O1_7 C1_7 1.366(14) . ?
C1_7 C2_7 1.511(11) . ?
C1_7 C3_7 1.500(11) . ?
C1_7 C4_7 1.525(11) . ?
C2_7 F1_7 1.336(10) . ?
C2_7 F2_7 1.335(10) . ?
C2_7 F3_7 1.323(9) . ?
C3_7 F4_7 1.342(10) . ?
C3_7 F5_7 1.355(9) . ?
C3_7 F6_7 1.327(9) . ?
C4_7 F7_7 1.328(9) . ?
C4_7 F8_7 1.314(11) . ?
C4_7 F9_7 1.319(10) . ?
O1_6 C1_6 1.368(14) . ?
C1_6 C2_6 1.514(11) . ?
C1_6 C3_6 1.519(11) . ?
C1_6 C4_6 1.509(11) . ?
C2_6 F1_6 1.367(7) . ?
C2_6 F2_6 1.317(10) . ?
C2_6 F3_6 1.302(10) . ?
C3_6 F4_6 1.324(9) . ?
C3_6 F5_6 1.370(8) . ?
C3_6 F6_6 1.352(9) . ?
C4_6 F7_6 1.375(8) . ?
C4_6 F8_6 1.317(10) . ?
C4_6 F9_6 1.332(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ca1 O2 124.63(5) . . ?
O1 Ca1 O3 88.44(4) . . ?
O1 Ca1 N1 98.10(5) . . ?
O1 Ca1 N2 97.57(4) . . ?
O2 Ca1 O3 78.45(5) . . ?
N1 Ca1 O2 95.64(5) . . ?
N1 Ca1 O3 172.97(5) . . ?
N2 Ca1 O2 137.66(5) . . ?
N2 Ca1 O3 101.57(4) . . ?
N2 Ca1 N1 80.18(5) . . ?
C30 O1 Ca1 121.00(10) . . ?
C33 O1 Ca1 134.21(11) . . ?
C33 O1 C30 104.79(14) . . ?
C34 O2 Ca1 126.32(13) . . ?
C37 O2 Ca1 126.33(13) . . ?
C37 O2 C34 107.34(17) . . ?
C38 O3 Ca1 120.56(9) . . ?
C41 O3 Ca1 130.47(10) . . ?
C41 O3 C38 108.75(12) . . ?
C2 N1 Ca1 120.72(10) . . ?
C2 N1 C6 116.94(13) . . ?
C6 N1 Ca1 120.90(10) . . ?
C4 N2 Ca1 125.13(10) . . ?
C4 N2 C18 120.24(12) . . ?
C18 N2 Ca1 114.62(9) . . ?
N1 C2 C1 120.00(15) . . ?
N1 C2 C3 125.18(14) . . ?
C3 C2 C1 114.82(14) . . ?
C4 C3 C2 129.96(14) . . ?
N2 C4 C3 123.87(14) . . ?
N2 C4 C5 120.60(14) . . ?
C3 C4 C5 115.53(13) . . ?
C7 C6 N1 118.54(18) . . ?
C11 C6 N1 120.77(19) . . ?
C11 C6 C7 120.63(18) . . ?
C6 C7 C12 122.01(17) . . ?
C8 C7 C6 118.2(2) . . ?
C8 C7 C12 119.8(2) . . ?
C9 C8 C7 121.4(3) . . ?
C10 C9 C8 120.1(2) . . ?
C9 C10 C11 121.2(3) . . ?
C6 C11 C10 118.5(2) . . ?
C6 C11 C15 122.75(17) . . ?
C10 C11 C15 118.7(2) . . ?
C7 C12 C13 114.2(2) . . ?
C7 C12 C14 112.2(2) . . ?
C14 C12 C13 108.3(2) . . ?
C11 C15 C16 113.5(2) . . ?
C11 C15 C17 110.9(2) . . ?
C17 C15 C16 110.1(2) . . ?
C19 C18 N2 117.90(13) . . ?
C23 C18 N2 121.86(13) . . ?
C23 C18 C19 119.94(14) . . ?
C18 C19 C24 121.08(14) . . ?
C20 C19 C18 119.10(15) . . ?
C20 C19 C24 119.81(15) . . ?
C21 C20 C19 121.19(15) . . ?
C22 C21 C20 119.53(15) . . ?
C21 C22 C23 121.33(16) . . ?
C18 C23 C27 122.45(14) . . ?
C22 C23 C18 118.87(14) . . ?
C22 C23 C27 118.68(14) . . ?
C19 C24 C25 110.47(17) . . ?
C19 C24 C26 112.14(16) . . ?
C26 C24 C25 109.87(18) . . ?
C23 C27 C28 110.92(14) . . ?
C23 C27 C29 111.25(14) . . ?
C29 C27 C28 110.42(16) . . ?
O1 C30 C31 104.65(15) . . ?
C30 C31 C32 104.35(16) . . ?
C33 C32 C31 104.85(16) . . ?
O1 C33 C32 105.91(16) . . ?
O2 C34 C35 102.6(4) . . ?
O2 C34 C35A 106.7(3) . . ?
C36 C35 C34 107.3(6) . . ?
C37 C36 C35 103.4(6) . . ?
O2 C37 C36 110.8(4) . . ?
O2 C37 C36A 105.6(3) . . ?
O3 C38 C39 105.75(15) . . ?
C38 C39 C40 102.14(17) . . ?
C39 C40 C41 102.91(16) . . ?
O3 C41 C40 105.55(15) . . ?
O4 Al1 O1_1 107.8(4) . . ?
O1_1 Al1 O1_7 107.2(5) . . ?
O1_2 Al1 O4 113.1(6) . . ?
O1_2 Al1 O1_1 108.0(4) . . ?
O1_2 Al1 O1_4 107.0(5) . . ?
O1_4 Al1 O4 108.7(5) . . ?
O1_4 Al1 O1_1 112.3(3) . . ?
O1_5 Al1 O1_1 107.3(6) . . ?
O1_5 Al1 O1_7 113.1(9) . . ?
O1_5 Al1 O1_6 106.9(7) . . ?
O1_6 Al1 O1_1 110.3(5) . . ?
O1_6 Al1 O1_7 112.0(7) . . ?
C1_3 O4 Al1 146.1(9) . . ?
C37 C36A C35A 106.6(4) . . ?
C36A C35A C34 105.1(4) . . ?
C1_1 O1_1 Al1 148.02(12) . . ?
F3_1 C2_1 C1_1 113.18(16) . . ?
F1_1 C2_1 F3_1 107.16(18) . . ?
F1_1 C2_1 C1_1 110.28(15) . . ?
F2_1 C2_1 F3_1 107.68(17) . . ?
F2_1 C2_1 F1_1 107.17(17) . . ?
F2_1 C2_1 C1_1 111.10(18) . . ?
O1_1 C1_1 C2_1 111.09(14) . . ?
O1_1 C1_1 C3_1 107.83(16) . . ?
O1_1 C1_1 C4_1 111.01(14) . . ?
C2_1 C1_1 C4_1 108.90(17) . . ?
C3_1 C1_1 C2_1 108.71(15) . . ?
C3_1 C1_1 C4_1 109.26(15) . . ?
F5_1 C3_1 F6_1 107.60(16) . . ?
F5_1 C3_1 C1_1 111.00(17) . . ?
F4_1 C3_1 F5_1 106.7(2) . . ?
F4_1 C3_1 F6_1 107.38(17) . . ?
F4_1 C3_1 C1_1 110.93(16) . . ?
F6_1 C3_1 C1_1 112.92(18) . . ?
F9_1 C4_1 C1_1 112.44(17) . . ?
F8_1 C4_1 F9_1 107.41(19) . . ?
F8_1 C4_1 F7_1 107.74(18) . . ?
F8_1 C4_1 C1_1 110.23(18) . . ?
F7_1 C4_1 F9_1 107.5(2) . . ?
F7_1 C4_1 C1_1 111.26(17) . . ?
C1_2 O1_2 Al1 147.1(9) . . ?
F5_2 C3_2 C1_2 113.1(7) . . ?
F4_2 C3_2 F5_2 103.0(7) . . ?
F4_2 C3_2 F6_2 111.3(7) . . ?
F4_2 C3_2 C1_2 110.2(6) . . ?
F6_2 C3_2 F5_2 109.4(6) . . ?
F6_2 C3_2 C1_2 109.8(7) . . ?
O1_2 C1_2 C3_2 108.2(7) . . ?
O1_2 C1_2 C2_2 112.4(7) . . ?
O1_2 C1_2 C4_2 112.8(7) . . ?
C3_2 C1_2 C2_2 108.3(6) . . ?
C4_2 C1_2 C3_2 109.8(6) . . ?
C4_2 C1_2 C2_2 105.4(5) . . ?
F2_2 C2_2 C1_2 110.1(4) . . ?
F1_2 C2_2 F2_2 105.8(4) . . ?
F1_2 C2_2 C1_2 109.5(4) . . ?
F3_2 C2_2 F2_2 104.9(5) . . ?
F3_2 C2_2 F1_2 109.8(5) . . ?
F3_2 C2_2 C1_2 116.2(6) . . ?
F7_2 C4_2 F8_2 108.6(6) . . ?
F7_2 C4_2 F9_2 108.9(6) . . ?
F7_2 C4_2 C1_2 113.3(5) . . ?
F8_2 C4_2 F9_2 107.3(6) . . ?
F8_2 C4_2 C1_2 107.8(5) . . ?
F9_2 C4_2 C1_2 110.8(6) . . ?
F8_3 C4_3 C1_3 107.1(5) . . ?
F7_3 C4_3 F8_3 106.6(5) . . ?
F7_3 C4_3 C1_3 112.4(7) . . ?
F7_3 C4_3 F9_3 113.1(7) . . ?
F9_3 C4_3 F8_3 106.9(5) . . ?
F9_3 C4_3 C1_3 110.4(5) . . ?
F2_3 C2_3 F1_3 106.1(6) . . ?
F2_3 C2_3 F3_3 107.3(8) . . ?
F2_3 C2_3 C1_3 110.0(6) . . ?
F1_3 C2_3 C1_3 107.3(6) . . ?
F3_3 C2_3 F1_3 109.7(7) . . ?
F3_3 C2_3 C1_3 116.1(9) . . ?
O4 C1_3 C4_3 115.2(7) . . ?
O4 C1_3 C2_3 109.9(8) . . ?
O4 C1_3 C3_3 111.2(8) . . ?
C4_3 C1_3 C2_3 105.7(7) . . ?
C3_3 C1_3 C4_3 106.8(7) . . ?
C3_3 C1_3 C2_3 107.8(7) . . ?
F6_3 C3_3 F5_3 108.9(8) . . ?
F6_3 C3_3 F4_3 105.8(8) . . ?
F6_3 C3_3 C1_3 110.8(6) . . ?
F5_3 C3_3 F4_3 105.8(7) . . ?
F5_3 C3_3 C1_3 118.6(9) . . ?
F4_3 C3_3 C1_3 106.0(7) . . ?
F8_4 C4_4 F9_4 106.3(5) . . ?
F8_4 C4_4 C1_4 111.5(3) . . ?
F9_4 C4_4 C1_4 116.4(5) . . ?
F7_4 C4_4 F8_4 103.6(4) . . ?
F7_4 C4_4 F9_4 106.2(6) . . ?
F7_4 C4_4 C1_4 111.8(5) . . ?
F6_4 C3_4 C1_4 107.8(5) . . ?
F4_4 C3_4 F6_4 107.6(5) . . ?
F4_4 C3_4 F5_4 106.3(4) . . ?
F4_4 C3_4 C1_4 112.4(3) . . ?
F5_4 C3_4 F6_4 109.2(6) . . ?
F5_4 C3_4 C1_4 113.3(6) . . ?
C3_4 C1_4 C4_4 107.1(5) . . ?
C3_4 C1_4 C2_4 107.5(5) . . ?
C2_4 C1_4 C4_4 106.7(5) . . ?
O1_4 C1_4 C4_4 113.4(6) . . ?
O1_4 C1_4 C3_4 107.6(6) . . ?
O1_4 C1_4 C2_4 114.2(6) . . ?
F2_4 C2_4 F3_4 107.8(7) . . ?
F2_4 C2_4 C1_4 110.3(5) . . ?
F1_4 C2_4 F2_4 106.6(5) . . ?
F1_4 C2_4 F3_4 107.3(5) . . ?
F1_4 C2_4 C1_4 112.7(4) . . ?
F3_4 C2_4 C1_4 111.9(6) . . ?
C1_4 O1_4 Al1 145.8(8) . . ?
C1_5 O1_5 Al1 153.9(13) . . ?
O1_5 C1_5 C2_5 106.8(11) . . ?
O1_5 C1_5 C3_5 108.3(11) . . ?
O1_5 C1_5 C4_5 106.2(11) . . ?
C2_5 C1_5 C3_5 111.0(10) . . ?
C2_5 C1_5 C4_5 112.6(10) . . ?
C4_5 C1_5 C3_5 111.6(10) . . ?
F1_5 C2_5 C1_5 113.7(8) . . ?
F1_5 C2_5 F2_5 105.2(7) . . ?
F1_5 C2_5 F3_5 110.0(8) . . ?
F2_5 C2_5 C1_5 116.1(11) . . ?
F2_5 C2_5 F3_5 102.6(7) . . ?
F3_5 C2_5 C1_5 108.6(8) . . ?
F4_5 C3_5 C1_5 112.0(9) . . ?
F4_5 C3_5 F6_5 107.7(10) . . ?
F5_5 C3_5 C1_5 114.1(9) . . ?
F5_5 C3_5 F4_5 108.2(8) . . ?
F5_5 C3_5 F6_5 107.6(10) . . ?
F6_5 C3_5 C1_5 107.0(12) . . ?
F7_5 C4_5 C1_5 114.6(8) . . ?
F7_5 C4_5 F8_5 110.4(10) . . ?
F7_5 C4_5 F9_5 112.4(9) . . ?
F8_5 C4_5 C1_5 105.6(11) . . ?
F9_5 C4_5 C1_5 109.8(9) . . ?
F9_5 C4_5 F8_5 103.2(9) . . ?
C1_7 O1_7 Al1 149.5(12) . . ?
O1_7 C1_7 C2_7 107.3(10) . . ?
O1_7 C1_7 C3_7 108.4(9) . . ?
O1_7 C1_7 C4_7 106.0(10) . . ?
C2_7 C1_7 C4_7 110.3(7) . . ?
C3_7 C1_7 C2_7 112.2(8) . . ?
C3_7 C1_7 C4_7 112.3(8) . . ?
F1_7 C2_7 C1_7 112.9(7) . . ?
F2_7 C2_7 C1_7 111.5(10) . . ?
F2_7 C2_7 F1_7 107.6(8) . . ?
F3_7 C2_7 C1_7 112.0(8) . . ?
F3_7 C2_7 F1_7 105.2(8) . . ?
F3_7 C2_7 F2_7 107.3(8) . . ?
F4_7 C3_7 C1_7 111.7(7) . . ?
F4_7 C3_7 F5_7 107.4(7) . . ?
F5_7 C3_7 C1_7 108.7(7) . . ?
F6_7 C3_7 C1_7 114.0(8) . . ?
F6_7 C3_7 F4_7 109.8(8) . . ?
F6_7 C3_7 F5_7 104.8(7) . . ?
F7_7 C4_7 C1_7 110.6(8) . . ?
F8_7 C4_7 C1_7 107.1(9) . . ?
F8_7 C4_7 F7_7 111.4(8) . . ?
F8_7 C4_7 F9_7 108.7(9) . . ?
F9_7 C4_7 C1_7 112.9(8) . . ?
F9_7 C4_7 F7_7 106.3(8) . . ?
C1_6 O1_6 Al1 158.3(11) . . ?
O1_6 C1_6 C2_6 106.4(9) . . ?
O1_6 C1_6 C3_6 106.8(10) . . ?
O1_6 C1_6 C4_6 107.0(9) . . ?
C2_6 C1_6 C3_6 112.6(8) . . ?
C4_6 C1_6 C2_6 111.6(8) . . ?
C4_6 C1_6 C3_6 112.0(8) . . ?
F1_6 C2_6 C1_6 109.1(6) . . ?
F2_6 C2_6 C1_6 108.3(10) . . ?
F2_6 C2_6 F1_6 108.6(8) . . ?
F3_6 C2_6 C1_6 112.3(7) . . ?
F3_6 C2_6 F1_6 104.5(7) . . ?
F3_6 C2_6 F2_6 113.9(9) . . ?
F4_6 C3_6 C1_6 114.8(8) . . ?
F4_6 C3_6 F5_6 111.4(7) . . ?
F4_6 C3_6 F6_6 104.0(8) . . ?
F5_6 C3_6 C1_6 107.3(6) . . ?
F6_6 C3_6 C1_6 112.5(8) . . ?
F6_6 C3_6 F5_6 106.6(6) . . ?
F7_6 C4_6 C1_6 108.7(6) . . ?
F8_6 C4_6 C1_6 114.1(9) . . ?
F8_6 C4_6 F7_6 105.4(7) . . ?
F8_6 C4_6 F9_6 110.6(9) . . ?
F9_6 C4_6 C1_6 110.3(9) . . ?
F9_6 C4_6 F7_6 107.4(8) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 149.8 12.1 ?


_olex2_submission_special_instructions 'No special instructions were received'
#===end
####################################################################### 
# 
# 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_s18msh72
_database_code_depnum_ccdc_archive 'CCDC 1853497'
_audit_update_record             
;
2018-07-04 deposited with the CCDC.
2018-08-15 downloaded from the CCDC.
;
_audit_creation_date             2018-06-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'2(C35 H47 Mg N2), Al C16 F36 O4, Al C16 F36 O4'
_chemical_formula_sum            'C102 H94 Al2 F72 Mg2 N4 O8'
_chemical_formula_weight         2974.39
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'colorless block'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   27.1738(4)
_cell_length_b                   16.4638(2)
_cell_length_c                   28.1140(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.064(2)
_cell_angle_gamma                90
_cell_volume                     12252.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22424
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      72.5370
_cell_measurement_theta_min      3.2370
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.824
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81120
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5984
_exptl_crystal_size_max          0.177
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.083
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            104604
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.076
_diffrn_reflns_theta_min         2.570
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15166
_reflns_number_total             23244
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.057
_refine_diff_density_min         -0.821
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.239
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2741
_refine_ls_number_reflns         23244
_refine_ls_number_restraints     11047
_refine_ls_R_factor_all          0.1327
_refine_ls_R_factor_gt           0.0984
_refine_ls_restrained_S_all      1.567
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2891
_refine_ls_wR_factor_ref         0.3292
_refine_special_details          
;
The asymmetric unit in s18msh72 comprises 2 cations and 2 [Al{OC(CF3)3 }4]- 
anions. The cations are entirely ordered. Unsurprisingly, all 8 -OC(CF3)3 
moieties in the aluminates were prey to the disorder so typical of these 
large spherical anions. Thus, the disorder model incorporates 2 disordered 
residues per -OC(CF3)3  entity. The pairings and disorder ratios are, 
respectively, as follows:  residues 1 and 10 (80:20 split), 2 and 15 (63:37 split), 
3 and 16 (75:25 split), 4 and 11 (67:33 split), 5 and 13 (55:45 split), 
6 and 9 (60:40 split), 7 and 14 (70:30 split) plus 8 and 12 (77:23 split) . 
All were modelled using the excellent FragmentDB plugin for Olex2, which 
is a GUI-specific implementation of the invaluable DSR refinement package 
by Kratzert et al.F-DB ref Al-O distances were also restrained to being 
similar throughout.

It is a little disappointing that, given the data and crystal quality,
the residuals are not lower in this structure. Void analysis did not offer
any compelling evidence for solvent in the lattice.

F-DB ref:    Kratzert, D., Holstein, J.J. & Krossing, I. (2015). J. Appl. Cryst. 48, 933-938.  
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1_9-C2_9 \\sim C1_9-C3_9 \\sim C1_9-C4_9
 with sigma of 0.02
 C2_9-C3_9 \\sim C3_9-C4_9 \\sim C2_9-C4_9
 with sigma of 0.04
 O1_9-C2_9 \\sim O1_9-C3_9 \\sim O1_9-C4_9
 with sigma of 0.04
 F1_9-C2_9 \\sim F2_9-C2_9 \\sim F3_9-C2_9 \\sim F4_9-C3_9 \\sim F5_9-C3_9
\\sim F6_9-C3_9 \\sim F7_9-
 C4_9 \\sim F8_9-C4_9 \\sim F9_9-C4_9
 with sigma of 0.02
 F1_9-F2_9 \\sim F2_9-F3_9 \\sim F3_9-F1_9 \\sim F4_9-F5_9 \\sim F5_9-F6_9
\\sim F6_9-F4_9 \\sim F7_9-
 F8_9 \\sim F8_9-F9_9 \\sim F9_9-F7_9
 with sigma of 0.04
 F1_9-C1_9 \\sim F2_9-C1_9 \\sim F3_9-C1_9 \\sim F4_9-C1_9 \\sim F5_9-C1_9
\\sim F6_9-C1_9 \\sim F7_9-
 C1_9 \\sim F8_9-C1_9 \\sim F9_9-C1_9
 with sigma of 0.1
 C1_7-C2_7 \\sim C1_7-C3_7 \\sim C1_7-C4_7
 with sigma of 0.02
 C2_7-C3_7 \\sim C3_7-C4_7 \\sim C2_7-C4_7
 with sigma of 0.04
 O1_7-C2_7 \\sim O1_7-C3_7 \\sim O1_7-C4_7
 with sigma of 0.04
 F1_7-C2_7 \\sim F2_7-C2_7 \\sim F3_7-C2_7 \\sim F4_7-C3_7 \\sim F5_7-C3_7
\\sim F6_7-C3_7 \\sim F7_7-
 C4_7 \\sim F8_7-C4_7 \\sim F9_7-C4_7
 with sigma of 0.02
 F1_7-F2_7 \\sim F2_7-F3_7 \\sim F3_7-F1_7 \\sim F4_7-F5_7 \\sim F5_7-F6_7
\\sim F6_7-F4_7 \\sim F7_7-
 F8_7 \\sim F8_7-F9_7 \\sim F9_7-F7_7
 with sigma of 0.04
 F1_7-C1_7 \\sim F2_7-C1_7 \\sim F3_7-C1_7 \\sim F4_7-C1_7 \\sim F5_7-C1_7
\\sim F6_7-C1_7 \\sim F7_7-
 C1_7 \\sim F8_7-C1_7 \\sim F9_7-C1_7
 with sigma of 0.1
 C1_9-C2_9 \\sim C1_9-C3_9 \\sim C1_9-C4_9
 C1_10-C2_10 \\sim C1_10-C3_10 \\sim C1_10-C4_10
 C1_11-C2_11 \\sim C1_11-C3_11 \\sim C1_11-C4_11
 C1_12-C2_12 \\sim C1_12-C3_12 \\sim C1_12-C4_12
 C1_13-C2_13 \\sim C1_13-C3_13 \\sim C1_13-C4_13
 C1_15-C2_15 \\sim C1_15-C3_15 \\sim C1_15-C4_15
 C1_14-C2_14 \\sim C1_14-C3_14 \\sim C1_14-C4_14
 C1_16-C2_16 \\sim C1_16-C3_16 \\sim C1_16-C4_16
 with sigma of 0.02
 F1_9-C2_9 \\sim F2_9-C2_9 \\sim F3_9-C2_9 \\sim F4_9-C3_9 \\sim F5_9-C3_9
\\sim F6_9-C3_9 \\sim F7_9-
 C4_9 \\sim F8_9-C4_9 \\sim F9_9-C4_9
 F1_10-C2_10 \\sim F2_10-C2_10 \\sim F3_10-C2_10 \\sim F4_10-C3_10 \\sim
F5_10-C3_10 \\sim F6_10-
 C3_10 \\sim F7_10-C4_10 \\sim F8_10-C4_10 \\sim F9_10-C4_10
 F1_11-C2_11 \\sim F2_11-C2_11 \\sim F3_11-C2_11 \\sim F4_11-C3_11 \\sim
F5_11-C3_11 \\sim F6_11-
 C3_11 \\sim F7_11-C4_11 \\sim F8_11-C4_11 \\sim F9_11-C4_11
 F1_12-C2_12 \\sim F2_12-C2_12 \\sim F3_12-C2_12 \\sim F4_12-C3_12 \\sim
F5_12-C3_12 \\sim F6_12-
 C3_12 \\sim F7_12-C4_12 \\sim F8_12-C4_12 \\sim F9_12-C4_12
 F1_13-C2_13 \\sim F2_13-C2_13 \\sim F3_13-C2_13 \\sim F4_13-C3_13 \\sim
F5_13-C3_13 \\sim F6_13-
 C3_13 \\sim F7_13-C4_13 \\sim F8_13-C4_13 \\sim F9_13-C4_13
 F1_15-C2_15 \\sim F2_15-C2_15 \\sim F3_15-C2_15 \\sim F4_15-C3_15 \\sim
F5_15-C3_15 \\sim F6_15-
 C3_15 \\sim F7_15-C4_15 \\sim F8_15-C4_15 \\sim F9_15-C4_15
 F1_14-C2_14 \\sim F2_14-C2_14 \\sim F3_14-C2_14 \\sim F4_14-C3_14 \\sim
F5_14-C3_14 \\sim F6_14-
 C3_14 \\sim F7_14-C4_14 \\sim F8_14-C4_14 \\sim F9_14-C4_14
 F1_16-C2_16 \\sim F2_16-C2_16 \\sim F3_16-C2_16 \\sim F4_16-C3_16 \\sim
F5_16-C3_16 \\sim F6_16-
 C3_16 \\sim F7_16-C4_16 \\sim F8_16-C4_16 \\sim F9_16-C4_16
 with sigma of 0.02
 C2_9-C3_9 \\sim C3_9-C4_9 \\sim C2_9-C4_9
 C2_10-C3_10 \\sim C3_10-C4_10 \\sim C2_10-C4_10
 C2_11-C3_11 \\sim C3_11-C4_11 \\sim C2_11-C4_11
 C2_12-C3_12 \\sim C3_12-C4_12 \\sim C2_12-C4_12
 C2_13-C3_13 \\sim C3_13-C4_13 \\sim C2_13-C4_13
 C2_15-C3_15 \\sim C3_15-C4_15 \\sim C2_15-C4_15
 C2_14-C3_14 \\sim C3_14-C4_14 \\sim C2_14-C4_14
 C2_16-C3_16 \\sim C3_16-C4_16 \\sim C2_16-C4_16
 with sigma of 0.04
 O1_9-C2_9 \\sim O1_9-C3_9 \\sim O1_9-C4_9
 O1_10-C2_10 \\sim O1_10-C3_10 \\sim O1_10-C4_10
 O1_11-C2_11 \\sim O1_11-C3_11 \\sim O1_11-C4_11
 O1_12-C2_12 \\sim O1_12-C3_12 \\sim O1_12-C4_12
 O1_13-C2_13 \\sim O1_13-C3_13 \\sim O1_13-C4_13
 O1_15-C2_15 \\sim O1_15-C3_15 \\sim O1_15-C4_15
 O1_14-C2_14 \\sim O1_14-C3_14 \\sim O1_14-C4_14
 O1_16-C2_16 \\sim O1_16-C3_16 \\sim O1_16-C4_16
 with sigma of 0.04
 F1_9-F2_9 \\sim F2_9-F3_9 \\sim F3_9-F1_9 \\sim F4_9-F5_9 \\sim F5_9-F6_9
\\sim F6_9-F4_9 \\sim F7_9-
 F8_9 \\sim F8_9-F9_9 \\sim F9_9-F7_9
 F1_10-F2_10 \\sim F2_10-F3_10 \\sim F3_10-F1_10 \\sim F4_10-F5_10 \\sim
F5_10-F6_10 \\sim F6_10-
 F4_10 \\sim F7_10-F8_10 \\sim F8_10-F9_10 \\sim F9_10-F7_10
 F1_11-F2_11 \\sim F2_11-F3_11 \\sim F3_11-F1_11 \\sim F4_11-F5_11 \\sim
F5_11-F6_11 \\sim F6_11-
 F4_11 \\sim F7_11-F8_11 \\sim F8_11-F9_11 \\sim F9_11-F7_11
 F1_12-F2_12 \\sim F2_12-F3_12 \\sim F3_12-F1_12 \\sim F4_12-F5_12 \\sim
F5_12-F6_12 \\sim F6_12-
 F4_12 \\sim F7_12-F8_12 \\sim F8_12-F9_12 \\sim F9_12-F7_12
 F1_13-F2_13 \\sim F2_13-F3_13 \\sim F3_13-F1_13 \\sim F4_13-F5_13 \\sim
F5_13-F6_13 \\sim F6_13-
 F4_13 \\sim F7_13-F8_13 \\sim F8_13-F9_13 \\sim F9_13-F7_13
 F1_15-F2_15 \\sim F2_15-F3_15 \\sim F3_15-F1_15 \\sim F4_15-F5_15 \\sim
F5_15-F6_15 \\sim F6_15-
 F4_15 \\sim F7_15-F8_15 \\sim F8_15-F9_15 \\sim F9_15-F7_15
 F1_14-F2_14 \\sim F2_14-F3_14 \\sim F3_14-F1_14 \\sim F4_14-F5_14 \\sim
F5_14-F6_14 \\sim F6_14-
 F4_14 \\sim F7_14-F8_14 \\sim F8_14-F9_14 \\sim F9_14-F7_14
 F1_16-F2_16 \\sim F2_16-F3_16 \\sim F3_16-F1_16 \\sim F4_16-F5_16 \\sim
F5_16-F6_16 \\sim F6_16-
 F4_16 \\sim F7_16-F8_16 \\sim F8_16-F9_16 \\sim F9_16-F7_16
 with sigma of 0.04
 O1_9-C1_9
 O1_10-C1_10
 O1_11-C1_11
 O1_12-C1_12
 O1_13-C1_13
 O1_15-C1_15
 O1_14-C1_14
 O1_16-C1_16
 with sigma of 0.02
 F1_9-C1_9 \\sim F2_9-C1_9 \\sim F3_9-C1_9 \\sim F4_9-C1_9 \\sim F5_9-C1_9
\\sim F6_9-C1_9 \\sim F7_9-
 C1_9 \\sim F8_9-C1_9 \\sim F9_9-C1_9
 F1_10-C1_10 \\sim F2_10-C1_10 \\sim F3_10-C1_10 \\sim F4_10-C1_10 \\sim
F5_10-C1_10 \\sim F6_10-
 C1_10 \\sim F7_10-C1_10 \\sim F8_10-C1_10 \\sim F9_10-C1_10
 F1_11-C1_11 \\sim F2_11-C1_11 \\sim F3_11-C1_11 \\sim F4_11-C1_11 \\sim
F5_11-C1_11 \\sim F6_11-
 C1_11 \\sim F7_11-C1_11 \\sim F8_11-C1_11 \\sim F9_11-C1_11
 F1_12-C1_12 \\sim F2_12-C1_12 \\sim F3_12-C1_12 \\sim F4_12-C1_12 \\sim
F5_12-C1_12 \\sim F6_12-
 C1_12 \\sim F7_12-C1_12 \\sim F8_12-C1_12 \\sim F9_12-C1_12
 F1_13-C1_13 \\sim F2_13-C1_13 \\sim F3_13-C1_13 \\sim F4_13-C1_13 \\sim
F5_13-C1_13 \\sim F6_13-
 C1_13 \\sim F7_13-C1_13 \\sim F8_13-C1_13 \\sim F9_13-C1_13
 F1_15-C1_15 \\sim F2_15-C1_15 \\sim F3_15-C1_15 \\sim F4_15-C1_15 \\sim
F5_15-C1_15 \\sim F6_15-
 C1_15 \\sim F7_15-C1_15 \\sim F8_15-C1_15 \\sim F9_15-C1_15
 F1_14-C1_14 \\sim F2_14-C1_14 \\sim F3_14-C1_14 \\sim F4_14-C1_14 \\sim
F5_14-C1_14 \\sim F6_14-
 C1_14 \\sim F7_14-C1_14 \\sim F8_14-C1_14 \\sim F9_14-C1_14
 F1_16-C1_16 \\sim F2_16-C1_16 \\sim F3_16-C1_16 \\sim F4_16-C1_16 \\sim
F5_16-C1_16 \\sim F6_16-
 C1_16 \\sim F7_16-C1_16 \\sim F8_16-C1_16 \\sim F9_16-C1_16
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
O1_9 \\sim C1_9 \\sim C2_9 \\sim F1_9 \\sim F2_9 \\sim F3_9 \\sim C3_9 \\sim
F4_9 \\sim F5_9 \\sim F6_9 \\sim C4_9 \\sim F7_9 \\sim F8_9 \\sim F9_9 \\sim
O1_10 \\sim C1_10 \\sim C2_10 \\sim F1_10 \\sim F2_10 \\sim F3_10 \\sim C3_10
\\sim F4_10 \\sim F5_10 \\sim F6_10 \\sim C4_10 \\sim F7_10 \\sim F8_10 \\sim
F9_10 \\sim O1_11 \\sim C1_11 \\sim C2_11 \\sim F1_11 \\sim F2_11 \\sim F3_11
\\sim C3_11 \\sim F4_11 \\sim F5_11 \\sim F6_11 \\sim C4_11 \\sim F7_11 \\sim
F8_11 \\sim F9_11 \\sim O1_12 \\sim C1_12 \\sim C2_12 \\sim F1_12 \\sim F2_12
\\sim F3_12 \\sim C3_12 \\sim F4_12 \\sim F5_12 \\sim F6_12 \\sim C4_12 \\sim
F7_12 \\sim F8_12 \\sim F9_12 \\sim O1_13 \\sim C1_13 \\sim C2_13 \\sim F1_13
\\sim F2_13 \\sim F3_13 \\sim C3_13 \\sim F4_13 \\sim F5_13 \\sim F6_13 \\sim
C4_13 \\sim F7_13 \\sim F8_13 \\sim F9_13 \\sim O1_15 \\sim C1_15 \\sim C2_15
\\sim F1_15 \\sim F2_15 \\sim F3_15 \\sim C3_15 \\sim F4_15 \\sim F5_15 \\sim
F6_15 \\sim C4_15 \\sim F7_15 \\sim F8_15 \\sim F9_15 \\sim O1_14 \\sim C1_14
\\sim C2_14 \\sim F1_14 \\sim F2_14 \\sim F3_14 \\sim C3_14 \\sim F4_14 \\sim
F5_14 \\sim F6_14 \\sim C4_14 \\sim F7_14 \\sim F8_14 \\sim F9_14 \\sim O1_16
\\sim C1_16 \\sim C2_16 \\sim F1_16 \\sim F2_16 \\sim F3_16 \\sim C3_16 \\sim
F4_16 \\sim F5_16 \\sim F6_16 \\sim C4_16 \\sim F7_16 \\sim F8_16 \\sim F9_16:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 C1_1, F1_1, F2_1, F3_1, F4_1, F5_1, F6_1, F7_1, F9_1, C3_1, C2_1, C4_1, F8_1,
 O1_1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_2, F1_2, F2_2, F3_2, F4_2, F5_2, F6_2, F7_2, F9_2, C3_2, C2_2, C4_2, F8_2,
 O1_2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_3, F1_3, F2_3, F3_3, F4_3, F5_3, F6_3, F7_3, F9_3, C3_3, C2_3, C4_3, F8_3,
 O1_3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_4, F1_4, F2_4, F3_4, F4_4, F5_4, F6_4, F7_4, F9_4, C3_4, C2_4, C4_4, F8_4,
 O1_4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_5, F1_5, F2_5, F3_5, F4_5, F5_5, F6_5, F7_5, F9_5, C3_5, C2_5, C4_5, F8_5,
 O1_5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_6, F1_6, F2_6, F3_6, F4_6, F5_6, F6_6, F7_6, F9_6, O1_6, C2_6, C3_6, C4_6,
 F8_6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F1_7, F2_7, F3_7, F4_7, F5_7, F6_7, F7_7, F8_7, F9_7, O1_7, C1_7, C2_7, C3_7,
 C4_7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F1_8, F2_8, F3_8, F4_8, F5_8, F6_8, F7_8, F8_8, F9_8, O1_8, C1_8, C2_8, C3_8,
 C4_8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1_9, C1_9, C2_9, F1_9, F2_9, F3_9, C3_9, F4_9, F5_9, F6_9, C4_9, F7_9, F8_9,
 F9_9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1_10, C1_10, C2_10, F1_10, F2_10, F3_10, C3_10, F4_10, F5_10, F6_10, C4_10,
 F7_10, F8_10, F9_10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1_11, C1_11, C2_11, F1_11, F2_11, F3_11, C3_11, F4_11, F5_11, F6_11, C4_11,
 F7_11, F8_11, F9_11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1_12, C1_12, C2_12, F1_12, F2_12, F3_12, C3_12, F4_12, F5_12, F6_12, C4_12,
 F7_12, F8_12, F9_12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1_13, C1_13, C2_13, F1_13, F2_13, F3_13, C3_13, F4_13, F5_13, F6_13, C4_13,
 F7_13, F8_13, F9_13
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1_15, C1_15, C2_15, F1_15, F2_15, F3_15, C3_15, F4_15, F5_15, F6_15, C4_15,
 F7_15, F8_15, F9_15
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1_9, C1_9, C2_9, F1_9, F2_9, F3_9, C3_9, F4_9, F5_9, F6_9, C4_9, F7_9, F8_9,
 F9_9
 O1_10, C1_10, C2_10, F1_10, F2_10, F3_10, C3_10, F4_10, F5_10, F6_10, C4_10,
 F7_10, F8_10, F9_10
 O1_11, C1_11, C2_11, F1_11, F2_11, F3_11, C3_11, F4_11, F5_11, F6_11, C4_11,
 F7_11, F8_11, F9_11
 O1_12, C1_12, C2_12, F1_12, F2_12, F3_12, C3_12, F4_12, F5_12, F6_12, C4_12,
 F7_12, F8_12, F9_12
 O1_13, C1_13, C2_13, F1_13, F2_13, F3_13, C3_13, F4_13, F5_13, F6_13, C4_13,
 F7_13, F8_13, F9_13
 O1_15, C1_15, C2_15, F1_15, F2_15, F3_15, C3_15, F4_15, F5_15, F6_15, C4_15,
 F7_15, F8_15, F9_15
 O1_14, C1_14, C2_14, F1_14, F2_14, F3_14, C3_14, F4_14, F5_14, F6_14, C4_14,
 F7_14, F8_14, F9_14
 O1_16, C1_16, C2_16, F1_16, F2_16, F3_16, C3_16, F4_16, F5_16, F6_16, C4_16,
 F7_16, F8_16, F9_16
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1_14, C1_14, C2_14, F1_14, F2_14, F3_14, C3_14, F4_14, F5_14, F6_14, C4_14,
 F7_14, F8_14, F9_14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1_16, C1_16, C2_16, F1_16, F2_16, F3_16, C3_16, F4_16, F5_16, F6_16, C4_16,
 F7_16, F8_16, F9_16
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O1)=Sof(C1)=Sof(C2)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(C3)=Sof(F4)=Sof(F5)=
 Sof(F6)=Sof(C4)=Sof(F7)=Sof(F8)=Sof(F9)=1-FVAR(1)
 Sof(C1)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=Sof(F7)=Sof(F9)=
 Sof(C3)=Sof(C2)=Sof(C4)=Sof(F8)=Sof(O1)=FVAR(1)
 Sof(O1)=Sof(C1)=Sof(C2)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(C3)=Sof(F4)=Sof(F5)=
 Sof(F6)=Sof(C4)=Sof(F7)=Sof(F8)=Sof(F9)=1-FVAR(2)
 Sof(C1)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=Sof(F7)=Sof(F9)=
 Sof(C3)=Sof(C2)=Sof(C4)=Sof(F8)=Sof(O1)=FVAR(2)
 Fixed Sof: C1(0.63) F1(0.63) F2(0.63) F3(0.63) F4(0.63) F5(0.63) F6(0.63)
 F7(0.63) F9(0.63) C3(0.63) C2(0.63) C4(0.63) F8(0.63) O1(0.63) C1(0.75)
 F1(0.75) F2(0.75) F3(0.75) F4(0.75) F5(0.75) F6(0.75) F7(0.75) F9(0.75)
 C3(0.75) C2(0.75) C4(0.75) F8(0.75) O1(0.75) C1(0.67) F1(0.67) F2(0.67)
 F3(0.67) F4(0.67) F5(0.67) F6(0.67) F7(0.67) F9(0.67) C3(0.67) C2(0.67)
 C4(0.67) F8(0.67) O1(0.67) C1(0.6) F1(0.6) F2(0.6) F3(0.6) F4(0.6) F5(0.6)
 F6(0.6) F7(0.6) F9(0.6) O1(0.6) C2(0.6) C3(0.6) C4(0.6) F8(0.6) F1(0.7)
 F2(0.7) F3(0.7) F4(0.7) F5(0.7) F6(0.7) F7(0.7) F8(0.7) F9(0.7) O1(0.7)
 C1(0.7) C2(0.7) C3(0.7) C4(0.7) F1(0.77) F2(0.77) F3(0.77) F4(0.75) F5(0.77)
 F6(0.77) F7(0.77) F8(0.77) F9(0.77) O1(0.77) C1(0.77) C2(0.77) C3(0.77)
 C4(0.77) O1(0.4) C1(0.4) C2(0.4) F1(0.4) F2(0.4) F3(0.4) C3(0.4) F4(0.4)
 F5(0.4) F6(0.4) C4(0.4) F7(0.4) F8(0.4) F9(0.4) O1(0.33) C1(0.33) C2(0.33)
 F1(0.33) F2(0.33) F3(0.33) C3(0.33) F4(0.33) F5(0.33) F6(0.33) C4(0.33)
 F7(0.33) F8(0.33) F9(0.33) O1(0.23) C1(0.23) C2(0.23) F1(0.23) F2(0.23)
 F3(0.23) C3(0.23) F4(0.23) F5(0.23) F6(0.23) C4(0.23) F7(0.23) F8(0.23)
 F9(0.23) O1(0.37) C1(0.37) C2(0.37) F1(0.37) F2(0.37) F3(0.37) C3(0.37)
 F4(0.37) F5(0.37) F6(0.37) C4(0.37) F7(0.37) F8(0.37) F9(0.37) O1(0.3) C1(0.3)
 C2(0.3) F1(0.3) F2(0.3) F3(0.3) C3(0.3) F4(0.3) F5(0.3) F6(0.3) C4(0.3)
 F7(0.3) F8(0.3) F9(0.3) O1(0.25) C1(0.25) C2(0.25) F1(0.25) F2(0.25) F3(0.25)
 C3(0.25) F4(0.25) F5(0.25) F6(0.25) C4(0.25) F7(0.25) F8(0.25) F9(0.25)
6.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27), C47(H47), C50(H50), C59(H59), C62(H62)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C30(H30),
 C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C37(H37), C43(H43), C44(H44),
  C45(H45), C55(H55), C56(H56), C57(H57), C65(H65), C66(H66), C67(H67),
 C68(H68), C69(H69), C70(H70)
6.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C39(H39A,H39B,H39C), C40(H40A,
 H40B,H40C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C51(H51A,H51B,H51C),
 C52(H52A,H52B,H52C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C), C63(H63A,H63B,
 H63C), C64(H64A,H64B,H64C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.40443(5) -0.15648(10) 0.82334(5) 0.0572(4) Uani 1 1 d . . . . .
N1 N 0.43911(11) -0.09751(18) 0.88293(10) 0.0439(7) Uani 1 1 d . . . . .
N2 N 0.44888(11) -0.1305(2) 0.77891(11) 0.0449(7) Uani 1 1 d . . . . .
C1 C 0.49933(17) 0.0070(3) 0.92265(15) 0.0568(10) Uani 1 1 d . . . . .
H1A H 0.4802 0.0574 0.9227 0.085 Uiso 1 1 calc GR . . . .
H1B H 0.5340 0.0200 0.9208 0.085 Uiso 1 1 calc GR . . . .
H1C H 0.4998 -0.0234 0.9527 0.085 Uiso 1 1 calc GR . . . .
C2 C 0.47482(14) -0.0436(2) 0.87937(14) 0.0457(8) Uani 1 1 d . . . . .
C3 C 0.49217(14) -0.0300(2) 0.83688(14) 0.0476(8) Uani 1 1 d . . . . .
H3 H 0.5136 0.0160 0.8383 0.057 Uiso 1 1 calc R . . . .
C4 C 0.48355(14) -0.0725(2) 0.79232(14) 0.0479(8) Uani 1 1 d . . . . .
C5 C 0.5173(2) -0.0494(3) 0.75869(19) 0.0690(12) Uani 1 1 d . . . . .
H5A H 0.5216 -0.0962 0.7385 0.104 Uiso 1 1 calc GR . . . .
H5B H 0.5503 -0.0324 0.7781 0.104 Uiso 1 1 calc GR . . . .
H5C H 0.5019 -0.0045 0.7376 0.104 Uiso 1 1 calc GR . . . .
C6 C 0.43071(15) -0.1177(2) 0.93028(13) 0.0469(8) Uani 1 1 d . . . . .
C7 C 0.39629(16) -0.0741(2) 0.95087(13) 0.0515(9) Uani 1 1 d . . . . .
C8 C 0.38859(18) -0.0991(3) 0.99601(15) 0.0580(10) Uani 1 1 d . . . . .
H8 H 0.3648 -0.0709 1.0099 0.070 Uiso 1 1 calc R . . . .
C9 C 0.41434(19) -0.1630(3) 1.02079(16) 0.0627(11) Uani 1 1 d . . . . .
H9 H 0.4094 -0.1774 1.0521 0.075 Uiso 1 1 calc R . . . .
C10 C 0.44754(18) -0.2066(3) 1.00014(16) 0.0606(11) Uani 1 1 d . . . . .
H10 H 0.4651 -0.2513 1.0175 0.073 Uiso 1 1 calc R . . . .
C11 C 0.45598(16) -0.1866(2) 0.95410(14) 0.0510(9) Uani 1 1 d . . . . .
C12 C 0.36727(18) -0.0016(3) 0.92636(15) 0.0601(10) Uani 1 1 d . . . . .
H12 H 0.3751 0.0053 0.8935 0.072 Uiso 1 1 calc R . . . .
C13 C 0.3827(2) 0.0765(3) 0.9558(2) 0.0768(14) Uani 1 1 d . . . . .
H13A H 0.3762 0.0702 0.9885 0.115 Uiso 1 1 calc GR . . . .
H13B H 0.3629 0.1222 0.9392 0.115 Uiso 1 1 calc GR . . . .
H13C H 0.4187 0.0869 0.9585 0.115 Uiso 1 1 calc GR . . . .
C14 C 0.3097(2) -0.0131(4) 0.9191(2) 0.0847(16) Uani 1 1 d . . . . .
H14A H 0.3000 -0.0662 0.9041 0.127 Uiso 1 1 calc GR . . . .
H14B H 0.2921 0.0298 0.8977 0.127 Uiso 1 1 calc GR . . . .
H14C H 0.3005 -0.0103 0.9508 0.127 Uiso 1 1 calc GR . . . .
C15 C 0.49059(19) -0.2368(3) 0.93078(17) 0.0614(11) Uani 1 1 d . . . . .
H15 H 0.4773 -0.2346 0.8946 0.074 Uiso 1 1 calc R . . . .
C16 C 0.5444(2) -0.2022(3) 0.9420(2) 0.0786(14) Uani 1 1 d . . . . .
H16A H 0.5431 -0.1442 0.9341 0.118 Uiso 1 1 calc GR . . . .
H16B H 0.5645 -0.2307 0.9223 0.118 Uiso 1 1 calc GR . . . .
H16C H 0.5599 -0.2097 0.9767 0.118 Uiso 1 1 calc GR . . . .
C17 C 0.4933(2) -0.3255(3) 0.9459(2) 0.0771(14) Uani 1 1 d . . . . .
H17A H 0.5106 -0.3301 0.9804 0.116 Uiso 1 1 calc GR . . . .
H17B H 0.5120 -0.3561 0.9259 0.116 Uiso 1 1 calc GR . . . .
H17C H 0.4590 -0.3475 0.9412 0.116 Uiso 1 1 calc GR . . . .
C18 C 0.44990(15) -0.1797(3) 0.73707(14) 0.0492(8) Uani 1 1 d . . . . .
C19 C 0.41665(16) -0.1640(3) 0.69202(14) 0.0578(10) Uani 1 1 d . . . . .
C20 C 0.4166(2) -0.2178(3) 0.65325(16) 0.0690(12) Uani 1 1 d . . . . .
H20 H 0.3946 -0.2080 0.6224 0.083 Uiso 1 1 calc R . . . .
C21 C 0.4482(2) -0.2853(3) 0.65912(17) 0.0708(13) Uani 1 1 d . . . . .
H21 H 0.4473 -0.3218 0.6328 0.085 Uiso 1 1 calc R . . . .
C22 C 0.4805(2) -0.2983(3) 0.70293(18) 0.0686(12) Uani 1 1 d . . . . .
H22 H 0.5022 -0.3442 0.7066 0.082 Uiso 1 1 calc R . . . .
C23 C 0.48287(17) -0.2470(3) 0.74250(16) 0.0590(10) Uani 1 1 d . . . . .
C24 C 0.5207(2) -0.2652(3) 0.79070(18) 0.0708(13) Uani 1 1 d . . . . .
H24 H 0.5173 -0.2221 0.8148 0.085 Uiso 1 1 calc R . . . .
C25 C 0.5116(2) -0.3451(4) 0.8113(2) 0.0894(17) Uani 1 1 d . . . . .
H25A H 0.4769 -0.3473 0.8157 0.134 Uiso 1 1 calc GR . . . .
H25B H 0.5352 -0.3525 0.8429 0.134 Uiso 1 1 calc GR . . . .
H25C H 0.5167 -0.3882 0.7889 0.134 Uiso 1 1 calc GR . . . .
C26 C 0.5752(2) -0.2619(4) 0.7824(3) 0.0961(19) Uani 1 1 d . . . . .
H26A H 0.5799 -0.3062 0.7605 0.144 Uiso 1 1 calc GR . . . .
H26B H 0.5995 -0.2678 0.8137 0.144 Uiso 1 1 calc GR . . . .
H26C H 0.5805 -0.2097 0.7676 0.144 Uiso 1 1 calc GR . . . .
C27 C 0.38279(19) -0.0904(4) 0.68364(16) 0.0706(13) Uani 1 1 d . . . . .
H27 H 0.3802 -0.0686 0.7162 0.085 Uiso 1 1 calc R . . . .
C28 C 0.4049(3) -0.0235(4) 0.6567(3) 0.105(2) Uani 1 1 d . . . . .
H28A H 0.4368 -0.0042 0.6773 0.157 Uiso 1 1 calc GR . . . .
H28B H 0.3810 0.0218 0.6494 0.157 Uiso 1 1 calc GR . . . .
H28C H 0.4110 -0.0453 0.6261 0.157 Uiso 1 1 calc GR . . . .
C29 C 0.3291(2) -0.1107(5) 0.6544(2) 0.111(2) Uani 1 1 d . . . . .
H29A H 0.3297 -0.1200 0.6201 0.167 Uiso 1 1 calc GR . . . .
H29B H 0.3064 -0.0652 0.6567 0.167 Uiso 1 1 calc GR . . . .
H29C H 0.3170 -0.1597 0.6679 0.167 Uiso 1 1 calc GR . . . .
C30 C 0.3435(2) -0.2534(4) 0.7663(2) 0.0868(19) Uani 1 1 d . . . . .
H30 H 0.3462 -0.2658 0.7340 0.104 Uiso 1 1 calc R . . . .
C31 C 0.3158(2) -0.1873(4) 0.7744(3) 0.0937(19) Uani 1 1 d . . . . .
H31 H 0.2993 -0.1544 0.7478 0.112 Uiso 1 1 calc R . . . .
C32 C 0.3119(2) -0.1688(5) 0.8207(3) 0.100(2) Uani 1 1 d . . . . .
H32 H 0.2937 -0.1218 0.8261 0.121 Uiso 1 1 calc R . . . .
C33 C 0.3331(2) -0.2155(5) 0.8583(3) 0.0876(19) Uani 1 1 d . . . . .
H33 H 0.3284 -0.2024 0.8899 0.105 Uiso 1 1 calc R . . . .
C34 C 0.3619(3) -0.2821(4) 0.8527(2) 0.0923(19) Uani 1 1 d . . . . .
H34 H 0.3776 -0.3140 0.8801 0.111 Uiso 1 1 calc R . . . .
C35 C 0.3676(2) -0.3025(4) 0.8048(3) 0.0886(17) Uani 1 1 d . . . . .
H35 H 0.3873 -0.3480 0.7995 0.106 Uiso 1 1 calc R . . . .
Mg2 Mg 0.29242(5) 0.08433(9) 0.42190(5) 0.0534(3) Uani 1 1 d . . . . .
N3 N 0.25685(12) 0.02418(19) 0.46514(11) 0.0450(7) Uani 1 1 d . . . . .
N4 N 0.36240(12) 0.0529(2) 0.45411(12) 0.0521(8) Uani 1 1 d . . . . .
C36 C 0.28052(15) -0.0347(3) 0.49333(14) 0.0509(9) Uani 1 1 d . . . . .
C37 C 0.33230(16) -0.0530(3) 0.49932(16) 0.0553(9) Uani 1 1 d . . . . .
H37 H 0.3427 -0.1026 0.5159 0.066 Uiso 1 1 calc R . . . .
C38 C 0.37056(16) -0.0102(3) 0.48489(16) 0.0558(9) Uani 1 1 d . . . . .
C39 C 0.25241(19) -0.0873(3) 0.52227(19) 0.0726(13) Uani 1 1 d . . . . .
H39A H 0.2175 -0.0681 0.5174 0.109 Uiso 1 1 calc GR . . . .
H39B H 0.2690 -0.0841 0.5570 0.109 Uiso 1 1 calc GR . . . .
H39C H 0.2525 -0.1437 0.5112 0.109 Uiso 1 1 calc GR . . . .
C40 C 0.42340(19) -0.0384(4) 0.5064(3) 0.0885(18) Uani 1 1 d . . . . .
H40A H 0.4470 -0.0095 0.4907 0.133 Uiso 1 1 calc GR . . . .
H40B H 0.4258 -0.0970 0.5009 0.133 Uiso 1 1 calc GR . . . .
H40C H 0.4319 -0.0273 0.5415 0.133 Uiso 1 1 calc GR . . . .
C41 C 0.20612(14) 0.0456(3) 0.46677(13) 0.0486(8) Uani 1 1 d . . . . .
C42 C 0.19781(17) 0.1146(3) 0.49327(15) 0.0583(10) Uani 1 1 d . . . . .
C43 C 0.1490(2) 0.1355(4) 0.49395(18) 0.0724(13) Uani 1 1 d . . . . .
H43 H 0.1432 0.1813 0.5125 0.087 Uiso 1 1 calc R . . . .
C44 C 0.1086(2) 0.0921(4) 0.4686(2) 0.0770(14) Uani 1 1 d . . . . .
H44 H 0.0753 0.1084 0.4696 0.092 Uiso 1 1 calc R . . . .
C45 C 0.11570(18) 0.0257(4) 0.4421(2) 0.0723(13) Uani 1 1 d . . . . .
H45 H 0.0872 -0.0040 0.4248 0.087 Uiso 1 1 calc R . . . .
C46 C 0.16459(16) 0.0003(3) 0.43979(17) 0.0587(10) Uani 1 1 d . . . . .
C47 C 0.2425(2) 0.1643(3) 0.52165(18) 0.0722(13) Uani 1 1 d . . . . .
H47 H 0.2699 0.1600 0.5033 0.087 Uiso 1 1 calc R . . . .
C48 C 0.2305(3) 0.2540(4) 0.5245(2) 0.0915(17) Uani 1 1 d . . . . .
H48A H 0.2144 0.2739 0.4918 0.137 Uiso 1 1 calc GR . . . .
H48B H 0.2619 0.2842 0.5369 0.137 Uiso 1 1 calc GR . . . .
H48C H 0.2076 0.2617 0.5465 0.137 Uiso 1 1 calc GR . . . .
C49 C 0.2636(3) 0.1288(5) 0.5723(2) 0.104(2) Uani 1 1 d . . . . .
H49A H 0.2362 0.1223 0.5894 0.155 Uiso 1 1 calc GR . . . .
H49B H 0.2892 0.1656 0.5909 0.155 Uiso 1 1 calc GR . . . .
H49C H 0.2789 0.0758 0.5691 0.155 Uiso 1 1 calc GR . . . .
C50 C 0.17109(18) -0.0728(3) 0.40939(19) 0.0647(11) Uani 1 1 d . . . . .
H50 H 0.2081 -0.0833 0.4139 0.078 Uiso 1 1 calc R . . . .
C51 C 0.1489(3) -0.0592(4) 0.3551(2) 0.0885(17) Uani 1 1 d . . . . .
H51A H 0.1131 -0.0449 0.3501 0.133 Uiso 1 1 calc GR . . . .
H51B H 0.1523 -0.1090 0.3370 0.133 Uiso 1 1 calc GR . . . .
H51C H 0.1671 -0.0149 0.3433 0.133 Uiso 1 1 calc GR . . . .
C52 C 0.1467(2) -0.1495(3) 0.4250(2) 0.0783(14) Uani 1 1 d . . . . .
H52A H 0.1593 -0.1582 0.4602 0.117 Uiso 1 1 calc GR . . . .
H52B H 0.1553 -0.1965 0.4071 0.117 Uiso 1 1 calc GR . . . .
H52C H 0.1099 -0.1427 0.4179 0.117 Uiso 1 1 calc GR . . . .
C53 C 0.40469(16) 0.1010(3) 0.44672(17) 0.0616(11) Uani 1 1 d . . . . .
C54 C 0.4182(2) 0.1699(3) 0.4758(2) 0.0768(14) Uani 1 1 d . . . . .
C55 C 0.4576(2) 0.2174(4) 0.4661(3) 0.098(2) Uani 1 1 d . . . . .
H55 H 0.4686 0.2639 0.4857 0.118 Uiso 1 1 calc R . . . .
C56 C 0.4809(2) 0.1974(4) 0.4280(3) 0.098(2) Uani 1 1 d . . . . .
H56 H 0.5069 0.2311 0.4214 0.117 Uiso 1 1 calc R . . . .
C57 C 0.4669(2) 0.1319(5) 0.4011(3) 0.0915(18) Uani 1 1 d . . . . .
H57 H 0.4837 0.1191 0.3759 0.110 Uiso 1 1 calc R . . . .
C58 C 0.42816(19) 0.0809(4) 0.40859(19) 0.0773(15) Uani 1 1 d . . . . .
C59 C 0.4149(2) 0.0049(5) 0.3778(2) 0.0891(19) Uani 1 1 d . . . . .
H59 H 0.3845 -0.0206 0.3862 0.107 Uiso 1 1 calc R . . . .
C60 C 0.4019(4) 0.0251(7) 0.3224(3) 0.150(4) Uani 1 1 d . . . . .
H60A H 0.4060 0.0835 0.3179 0.225 Uiso 1 1 calc GR . . . .
H60B H 0.3668 0.0095 0.3082 0.225 Uiso 1 1 calc GR . . . .
H60C H 0.4246 -0.0050 0.3062 0.225 Uiso 1 1 calc GR . . . .
C61 C 0.4553(4) -0.0543(6) 0.3865(4) 0.142(3) Uani 1 1 d . . . . .
H61A H 0.4850 -0.0312 0.3772 0.213 Uiso 1 1 calc GR . . . .
H61B H 0.4443 -0.1030 0.3669 0.213 Uiso 1 1 calc GR . . . .
H61C H 0.4638 -0.0689 0.4212 0.213 Uiso 1 1 calc GR . . . .
C62 C 0.3924(3) 0.1925(3) 0.5166(3) 0.0894(17) Uani 1 1 d . . . . .
H62 H 0.3596 0.1622 0.5105 0.107 Uiso 1 1 calc R . . . .
C63 C 0.3800(4) 0.2812(4) 0.5178(3) 0.113(2) Uani 1 1 d . . . . .
H63A H 0.4109 0.3119 0.5311 0.170 Uiso 1 1 calc GR . . . .
H63B H 0.3559 0.2896 0.5385 0.170 Uiso 1 1 calc GR . . . .
H63C H 0.3651 0.3000 0.4846 0.170 Uiso 1 1 calc GR . . . .
C64 C 0.4226(5) 0.1668(7) 0.5665(4) 0.181(6) Uani 1 1 d . . . . .
H64A H 0.4356 0.1117 0.5645 0.271 Uiso 1 1 calc GR . . . .
H64B H 0.4008 0.1677 0.5899 0.271 Uiso 1 1 calc GR . . . .
H64C H 0.4509 0.2044 0.5773 0.271 Uiso 1 1 calc GR . . . .
C65 C 0.2123(2) 0.1442(4) 0.3604(2) 0.0831(16) Uani 1 1 d . . . . .
H65 H 0.1781 0.1307 0.3593 0.100 Uiso 1 1 calc R . . . .
C66 C 0.2375(3) 0.1007(6) 0.3327(2) 0.109(2) Uani 1 1 d . . . . .
H66 H 0.2214 0.0561 0.3140 0.130 Uiso 1 1 calc R . . . .
C67 C 0.2836(4) 0.1193(6) 0.3314(2) 0.116(3) Uani 1 1 d . . . . .
H67 H 0.3003 0.0878 0.3115 0.139 Uiso 1 1 calc R . . . .
C68 C 0.3082(3) 0.1799(6) 0.3565(3) 0.114(3) Uani 1 1 d . . . . .
H68 H 0.3414 0.1926 0.3532 0.137 Uiso 1 1 calc R . . . .
C69 C 0.2853(4) 0.2281(4) 0.3894(3) 0.119(3) Uani 1 1 d . . . . .
H69 H 0.3028 0.2705 0.4091 0.143 Uiso 1 1 calc R . . . .
C70 C 0.2336(3) 0.2061(4) 0.3896(3) 0.0951(19) Uani 1 1 d . . . . .
H70 H 0.2153 0.2342 0.4095 0.114 Uiso 1 1 calc R . . . .
Al1 Al 0.19535(5) 0.09086(8) 1.11499(4) 0.0508(3) Uani 1 1 d . . . . .
Al2 Al 0.40047(4) 0.32044(7) 0.78508(4) 0.0444(3) Uani 1 1 d . . . . .
C1_1 F 0.2670(3) 0.1845(7) 1.2240(3) 0.165(3) Uani 0.811(5) 1 d . U P A 1
F1_1 F 0.1204(3) 0.2570(4) 1.1758(3) 0.127(2) Uani 0.811(5) 1 d . U P A 1
F2_1 F 0.1706(4) 0.3517(4) 1.2095(3) 0.154(3) Uani 0.811(5) 1 d . U P A 1
F3_1 F 0.2196(3) 0.3839(3) 1.1379(2) 0.124(2) Uani 0.811(5) 1 d . U P A 1
F4_1 F 0.2233(2) 0.2870(3) 1.09025(16) 0.0956(14) Uani 0.811(5) 1 d . U P A 1
F5_1 F 0.1530(3) 0.3259(5) 1.1009(3) 0.121(2) Uani 0.811(5) 1 d . U P A 1
F6_1 F 0.2915(2) 0.2409(5) 1.1691(3) 0.134(2) Uani 0.811(5) 1 d . U P A 1
F7_1 F 0.2688(4) 0.3066(7) 1.2257(3) 0.206(4) Uani 0.811(5) 1 d . U P A 1
F9_1 F 0.1743(3) 0.2319(4) 1.2380(2) 0.132(2) Uani 0.811(5) 1 d . U P A 1
C3_1 O 0.1896(2) 0.1769(4) 1.1456(2) 0.0780(16) Uani 0.811(5) 1 d . U P A 1
C2_1 C 0.2046(3) 0.2490(5) 1.1662(2) 0.0706(16) Uani 0.811(5) 1 d . U P A 1
C4_1 C 0.1999(3) 0.3124(5) 1.1236(3) 0.0829(18) Uani 0.811(5) 1 d . U P A 1
F8_1 C 0.1658(5) 0.2697(6) 1.1967(4) 0.105(2) Uani 0.811(5) 1 d . U P A 1
O1_1 C 0.2580(4) 0.2456(9) 1.1980(4) 0.126(3) Uani 0.811(5) 1 d . U P A 1
C1_2 F 0.0587(4) -0.0691(6) 1.0938(4) 0.142(3) Uani 0.63 1 d . U P A 1
F1_2 F 0.0592(5) -0.0067(8) 1.1906(5) 0.182(5) Uani 0.63 1 d . U P A 1
F2_2 F 0.1098(6) 0.0764(9) 1.2082(7) 0.204(6) Uani 0.63 1 d . U P A 1
F3_2 F 0.1929(3) -0.1175(6) 1.1797(3) 0.100(2) Uani 0.63 1 d . U P A 1
F4_2 F 0.2001(5) 0.0089(8) 1.2170(3) 0.154(5) Uani 0.63 1 d . U P A 1
F5_2 F 0.1497(4) -0.0889(7) 1.2323(3) 0.152(3) Uani 0.63 1 d . U P A 1
F6_2 F 0.1313(6) -0.1172(10) 1.0972(5) 0.166(5) Uani 0.63 1 d . U P A 1
F7_2 F 0.0913(6) -0.1556(9) 1.1501(6) 0.161(5) Uani 0.63 1 d . U P A 1
F9_2 F 0.0615(8) 0.0771(9) 1.1297(8) 0.182(6) Uani 0.63 1 d . U P A 1
C3_2 O 0.1518(4) 0.0176(5) 1.1232(3) 0.072(2) Uani 0.63 1 d . U P A 1
C2_2 C 0.1282(5) -0.0198(8) 1.1522(5) 0.082(2) Uani 0.63 1 d . U P A 1
C4_2 C 0.1691(5) -0.0652(8) 1.1974(4) 0.094(2) Uani 0.63 1 d . U P A 1
F8_2 C 0.0921(7) 0.0290(10) 1.1735(8) 0.144(4) Uani 0.63 1 d . U P A 1
O1_2 C 0.0980(5) -0.0902(8) 1.1207(6) 0.111(3) Uani 0.63 1 d . U P A 1
C1_3 F 0.0729(4) 0.1658(6) 0.9707(3) 0.148(3) Uani 0.75 1 d . U P A 1
F1_3 F 0.0929(3) 0.0097(4) 1.0148(3) 0.1195(19) Uani 0.75 1 d . U P A 1
F2_3 F 0.1089(4) 0.0315(7) 0.9433(3) 0.165(4) Uani 0.75 1 d . U P A 1
F3_3 F 0.2132(3) 0.0805(4) 0.9610(2) 0.1211(19) Uani 0.75 1 d . U P A 1
F4_3 F 0.1255(4) 0.2472(5) 1.0084(5) 0.159(3) Uani 0.75 1 d . U P A 1
F5_3 F 0.2149(3) 0.1972(5) 0.9880(2) 0.123(2) Uani 0.75 1 d . U P A 1
F6_3 F 0.1555(3) 0.1566(5) 0.92837(17) 0.123(2) Uani 0.75 1 d . U P A 1
F7_3 F 0.0941(3) 0.1629(5) 1.0484(3) 0.113(2) Uani 0.75 1 d . U P A 1
F9_3 F 0.1632(4) -0.0287(5) 0.9980(3) 0.139(3) Uani 0.75 1 d . U P A 1
C3_3 O 0.1856(2) 0.1047(4) 1.05261(16) 0.0635(13) Uani 0.75 1 d . U P A 1
C2_3 C 0.1543(3) 0.1117(5) 1.0085(3) 0.0715(17) Uani 0.75 1 d . U P A 1
C4_3 C 0.1282(4) 0.0277(6) 0.9905(4) 0.097(2) Uani 0.75 1 d . U P A 1
F8_3 C 0.1121(4) 0.1756(6) 1.0079(3) 0.097(2) Uani 0.75 1 d . U P A 1
O1_3 C 0.1851(4) 0.1389(6) 0.9719(3) 0.095(2) Uani 0.75 1 d . U P A 1
C1_4 F 0.3168(2) -0.1078(3) 1.0879(3) 0.0897(16) Uani 0.67 1 d . U P A 1
F1_4 F 0.3125(3) 0.1271(4) 1.0806(3) 0.115(2) Uani 0.67 1 d . U P A 1
F2_4 F 0.3703(2) 0.0350(4) 1.0935(3) 0.114(2) Uani 0.67 1 d . U P A 1
F3_4 F 0.3614(3) 0.1146(5) 1.1494(3) 0.134(2) Uani 0.67 1 d . U P A 1
F4_4 F 0.3239(3) 0.0187(6) 1.2108(3) 0.140(3) Uani 0.67 1 d . U P A 1
F5_4 F 0.2976(4) -0.1014(8) 1.1796(3) 0.126(3) Uani 0.67 1 d . U P A 1
F6_4 F 0.3700(3) -0.0529(8) 1.1742(4) 0.137(3) Uani 0.67 1 d . U P A 1
F7_4 F 0.2764(2) -0.0151(3) 1.04133(19) 0.0844(14) Uani 0.67 1 d . U P A 1
F9_4 F 0.2389(2) -0.0829(4) 1.0860(3) 0.0838(16) Uani 0.67 1 d . U P A 1
C3_4 O 0.2569(3) 0.0594(5) 1.1337(4) 0.066(2) Uani 0.67 1 d . U P A 1
C2_4 C 0.2968(4) 0.0150(6) 1.1268(4) 0.067(2) Uani 0.67 1 d . U P A 1
C4_4 C 0.3247(5) -0.0265(10) 1.1741(5) 0.114(3) Uani 0.67 1 d . U P A 1
F8_4 C 0.3331(4) 0.0745(6) 1.1088(4) 0.090(2) Uani 0.67 1 d . U P A 1
O1_4 C 0.2831(3) -0.0504(6) 1.0845(4) 0.0708(19) Uani 0.67 1 d . U P A 1
C1_5 F 0.3367(4) 0.3154(7) 0.9173(4) 0.117(3) Uani 0.540(13) 1 d . U P B 1
F1_5 F 0.2997(5) 0.4074(9) 0.8368(8) 0.157(6) Uani 0.540(13) 1 d . U P B 1
F2_5 F 0.3399(5) 0.5096(6) 0.8308(6) 0.143(4) Uani 0.540(13) 1 d . U P B 1
F3_5 F 0.3279(6) 0.4873(8) 0.9019(7) 0.166(5) Uani 0.540(13) 1 d . U P B 1
F4_5 F 0.4382(5) 0.4826(6) 0.8442(4) 0.126(3) Uani 0.540(13) 1 d . U P B 1
F5_5 F 0.4729(6) 0.4157(9) 0.9083(7) 0.137(4) Uani 0.540(13) 1 d . U P B 1
F6_5 F 0.4271(5) 0.5119(6) 0.9151(5) 0.140(4) Uani 0.540(13) 1 d . U P B 1
F7_5 F 0.4102(5) 0.2817(6) 0.9244(4) 0.124(3) Uani 0.540(13) 1 d . U P B 1
F9_5 F 0.3929(6) 0.3904(8) 0.9603(3) 0.146(4) Uani 0.540(13) 1 d . U P B 1
C3_5 O 0.3831(4) 0.3466(6) 0.8380(3) 0.063(2) Uani 0.540(13) 1 d . U P B 1
C2_5 C 0.3839(6) 0.3975(9) 0.8746(6) 0.064(3) Uani 0.540(13) 1 d . U P B 1
C4_5 C 0.4279(7) 0.4539(10) 0.8847(6) 0.103(4) Uani 0.540(13) 1 d . U P B 1
F8_5 C 0.3328(8) 0.4538(11) 0.8567(9) 0.116(4) Uani 0.540(13) 1 d . U P B 1
O1_5 C 0.3811(7) 0.3473(9) 0.9207(5) 0.091(3) Uani 0.540(13) 1 d . U P B 1
C1_6 F 0.3085(3) 0.3326(6) 0.6619(4) 0.091(2) Uani 0.6 1 d . U P B 1
F1_6 F 0.2960(2) 0.4031(4) 0.7424(2) 0.0912(15) Uani 0.6 1 d . U P B 1
F2_6 F 0.2791(2) 0.4888(4) 0.6846(3) 0.0986(19) Uani 0.6 1 d . U P B 1
F3_6 F 0.3249(3) 0.5196(5) 0.7546(3) 0.107(2) Uani 0.6 1 d . U P B 1
F4_6 F 0.3641(3) 0.5692(4) 0.6747(4) 0.134(3) Uani 0.6 1 d . U P B 1
F5_6 F 0.4266(3) 0.4949(5) 0.6708(3) 0.112(2) Uani 0.6 1 d . U P B 1
F6_6 F 0.4175(3) 0.5397(5) 0.7402(3) 0.114(2) Uani 0.6 1 d . U P B 1
F7_6 F 0.3815(4) 0.3478(7) 0.6439(3) 0.132(3) Uani 0.6 1 d . U P B 1
F9_6 F 0.3267(4) 0.4411(6) 0.6181(3) 0.124(3) Uani 0.6 1 d . U P B 1
O1_6 O 0.3939(3) 0.3899(8) 0.7392(4) 0.076(3) Uani 0.6 1 d . U P B 1
C2_6 C 0.3914(5) 0.5103(6) 0.6979(4) 0.086(2) Uani 0.6 1 d . U P B 1
C3_6 C 0.3634(4) 0.4343(7) 0.7035(4) 0.062(2) Uani 0.6 1 d . U P B 1
C4_6 C 0.3148(5) 0.4631(9) 0.7229(5) 0.085(2) Uani 0.6 1 d . U P B 1
F8_6 C 0.3442(6) 0.3909(9) 0.6548(5) 0.092(3) Uani 0.6 1 d . U P B 1
F1_7 F 0.5111(3) 0.4030(6) 0.7489(4) 0.185(4) Uani 0.7 1 d D U P B 1
F2_7 F 0.5227(4) 0.4201(5) 0.8237(5) 0.213(5) Uani 0.7 1 d D U P B 1
F3_7 F 0.5803(2) 0.3761(4) 0.7930(3) 0.122(2) Uani 0.7 1 d D U P B 1
F4_7 F 0.5454(6) 0.2874(7) 0.8800(4) 0.191(5) Uani 0.7 1 d D U P B 1
F5_7 F 0.5880(2) 0.2277(5) 0.8329(4) 0.157(3) Uani 0.7 1 d D U P B 1
F6_7 F 0.5239(3) 0.1822(5) 0.8533(3) 0.153(3) Uani 0.7 1 d D U P B 1
F7_7 F 0.4748(6) 0.2503(12) 0.7129(5) 0.226(7) Uani 0.7 1 d D U P B 1
F8_7 F 0.5081(5) 0.1582(6) 0.7600(5) 0.197(4) Uani 0.7 1 d D U P B 1
F9_7 F 0.5519(4) 0.2436(7) 0.7345(5) 0.192(5) Uani 0.7 1 d D U P B 1
O1_7 O 0.4625(2) 0.2929(5) 0.8015(3) 0.0717(18) Uani 0.7 1 d D U P B 1
C1_7 C 0.5101(3) 0.2878(4) 0.7954(3) 0.0613(17) Uani 0.7 1 d D U P B 1
C2_7 C 0.5335(4) 0.3707(6) 0.7935(4) 0.109(3) Uani 0.7 1 d D U P B 1
C3_7 C 0.5425(3) 0.2437(6) 0.8393(4) 0.115(3) Uani 0.7 1 d D U P B 1
C4_7 C 0.5124(5) 0.2398(7) 0.7497(5) 0.129(4) Uani 0.7 1 d D U P B 1
F1_8 F 0.28092(18) 0.2543(4) 0.7921(2) 0.0939(15) Uani 0.77 1 d . U P B 1
F2_8 F 0.3243(2) 0.1808(3) 0.84735(16) 0.0956(13) Uani 0.77 1 d . U P B 1
F3_8 F 0.2657(3) 0.1273(6) 0.7916(3) 0.142(3) Uani 0.77 1 d . U P B 1
F4_8 F 0.41125(18) 0.1261(3) 0.83092(17) 0.0754(12) Uani 0.77 1 d . U P B 1
F5_8 F 0.3631(2) 0.0326(2) 0.79761(17) 0.0862(12) Uani 0.77 1 d . U P B 1
F6_8 F 0.4073(3) 0.0799(4) 0.7601(2) 0.113(2) Uani 0.77 1 d . U P B 1
F7_8 F 0.2771(3) 0.1987(5) 0.6985(2) 0.084(2) Uani 0.77 1 d . U P B 1
F8_8 F 0.3412(2) 0.1533(4) 0.68489(16) 0.0957(14) Uani 0.77 1 d . U P B 1
F9_8 F 0.2960(2) 0.0699(3) 0.7124(2) 0.1046(17) Uani 0.77 1 d . U P B 1
O1_8 O 0.36688(19) 0.2355(3) 0.7653(2) 0.0717(12) Uani 0.77 1 d . U P B 1
C1_8 C 0.3410(2) 0.1676(4) 0.7684(2) 0.0501(12) Uani 0.77 1 d . U P B 1
C2_8 C 0.3020(2) 0.1771(5) 0.8003(2) 0.0711(15) Uani 0.77 1 d . U P B 1
C3_8 C 0.3799(2) 0.1015(4) 0.7896(2) 0.0621(13) Uani 0.77 1 d . U P B 1
C4_8 C 0.3145(2) 0.1493(4) 0.7163(2) 0.0609(13) Uani 0.77 1 d . U P B 1
O1_9 O 0.3749(5) 0.3813(11) 0.7377(6) 0.083(4) Uani 0.4 1 d D U P B 2
C1_9 C 0.3671(6) 0.4265(10) 0.6976(7) 0.071(3) Uani 0.4 1 d D U P B 2
C2_9 C 0.3465(6) 0.3694(8) 0.6554(5) 0.080(4) Uani 0.4 1 d D U P B 2
F1_9 F 0.3781(5) 0.3048(6) 0.6617(4) 0.114(4) Uani 0.4 1 d D U P B 2
F2_9 F 0.3481(6) 0.4031(7) 0.6126(4) 0.106(4) Uani 0.4 1 d D U P B 2
F3_9 F 0.2965(5) 0.3533(10) 0.6487(6) 0.094(4) Uani 0.4 1 d D U P B 2
C3_9 C 0.3270(5) 0.4883(8) 0.7001(5) 0.097(3) Uani 0.4 1 d D U P B 2
F4_9 F 0.3454(5) 0.5533(6) 0.7273(4) 0.115(3) Uani 0.4 1 d D U P B 2
F5_9 F 0.2891(6) 0.4589(10) 0.7186(7) 0.134(4) Uani 0.4 1 d D U P B 2
F6_9 F 0.3052(5) 0.5202(8) 0.6560(4) 0.141(4) Uani 0.4 1 d D U P B 2
C4_9 C 0.4124(6) 0.4717(9) 0.6885(5) 0.110(4) Uani 0.4 1 d D U P B 2
F7_9 F 0.4389(5) 0.5066(11) 0.7299(5) 0.151(5) Uani 0.4 1 d D U P B 2
F8_9 F 0.3970(7) 0.5349(8) 0.6571(5) 0.134(4) Uani 0.4 1 d D U P B 2
F9_9 F 0.4438(5) 0.4192(9) 0.6732(5) 0.148(4) Uani 0.4 1 d D U P B 2
O1_10 O 0.2085(9) 0.1887(13) 1.1419(10) 0.078(6) Uani 0.189(5) 1 d D U P A 2
C1_10 C 0.2048(8) 0.2495(14) 1.1721(9) 0.105(5) Uani 0.189(5) 1 d D U P A 2
C2_10 C 0.2450(8) 0.3123(12) 1.1710(9) 0.137(7) Uani 0.189(5) 1 d D U P A 2
F1_10 F 0.2946(8) 0.2890(16) 1.1882(10) 0.132(7) Uani 0.189(5) 1 d D U P A 2
F2_10 F 0.2352(11) 0.3765(14) 1.1975(12) 0.157(9) Uani 0.189(5) 1 d D U P A 2
F3_10 F 0.2444(12) 0.3327(17) 1.1237(9) 0.150(8) Uani 0.189(5) 1 d D U P A 2
C3_10 C 0.1528(8) 0.2886(13) 1.1598(9) 0.126(6) Uani 0.189(5) 1 d D U P A 2
F4_10 F 0.1187(8) 0.2270(12) 1.1522(8) 0.102(6) Uani 0.189(5) 1 d D U P A 2
F5_10 F 0.1530(16) 0.3369(18) 1.1209(11) 0.142(9) Uani 0.189(5) 1 d D U P A 2
F6_10 F 0.1443(10) 0.3328(18) 1.1976(10) 0.125(8) Uani 0.189(5) 1 d D U P A 2
C4_10 C 0.2121(9) 0.2119(12) 1.2224(8) 0.136(7) Uani 0.189(5) 1 d D U P A 2
F7_10 F 0.1671(10) 0.1785(17) 1.2266(11) 0.152(8) Uani 0.189(5) 1 d D U P A 2
F8_10 F 0.2319(13) 0.2662(13) 1.2577(10) 0.158(9) Uani 0.189(5) 1 d D U P A 2
F9_10 F 0.2463(10) 0.1504(12) 1.2254(6) 0.112(7) Uani 0.189(5) 1 d D U P A 2
O1_11 O 0.2478(6) 0.0319(8) 1.1332(8) 0.062(4) Uani 0.33 1 d D U P A 2
C1_11 C 0.2961(8) 0.0105(11) 1.1376(6) 0.075(4) Uani 0.33 1 d D U P A 2
C2_11 C 0.2995(7) -0.0329(10) 1.0907(6) 0.109(5) Uani 0.33 1 d D U P A 2
F1_11 F 0.3001(6) 0.0271(9) 1.0554(5) 0.121(4) Uani 0.33 1 d D U P A 2
F2_11 F 0.3426(6) -0.0789(10) 1.1015(7) 0.130(5) Uani 0.33 1 d D U P A 2
F3_11 F 0.2611(7) -0.0873(11) 1.0789(6) 0.119(5) Uani 0.33 1 d D U P A 2
C3_11 C 0.3102(6) -0.0467(9) 1.1814(5) 0.087(4) Uani 0.33 1 d D U P A 2
F4_11 F 0.2968(5) -0.0081(7) 1.2196(4) 0.089(3) Uani 0.33 1 d D U P A 2
F5_11 F 0.2846(9) -0.1142(9) 1.1629(7) 0.134(7) Uani 0.33 1 d D U P A 2
F6_11 F 0.3608(6) -0.0537(16) 1.1962(6) 0.129(6) Uani 0.33 1 d D U P A 2
C4_11 C 0.3311(6) 0.0825(10) 1.1424(6) 0.111(4) Uani 0.33 1 d D U P A 2
F7_11 F 0.3421(6) 0.1043(8) 1.1909(5) 0.130(4) Uani 0.33 1 d D U P A 2
F8_11 F 0.3736(6) 0.0644(11) 1.1265(8) 0.142(5) Uani 0.33 1 d D U P A 2
F9_11 F 0.3091(6) 0.1440(8) 1.1114(6) 0.116(4) Uani 0.33 1 d D U P A 2
O1_12 O 0.3594(5) 0.2403(8) 0.7882(5) 0.052(3) Uani 0.23 1 d D U P B 2
C1_12 C 0.3387(8) 0.1677(13) 0.7734(7) 0.080(4) Uani 0.23 1 d D U P B 2
C2_12 C 0.3451(6) 0.1080(9) 0.8156(6) 0.099(4) Uani 0.23 1 d D U P B 2
F1_12 F 0.3104(4) 0.1330(8) 0.8430(5) 0.068(3) Uani 0.23 1 d D U P B 2
F2_12 F 0.3296(5) 0.0324(7) 0.7996(5) 0.082(4) Uani 0.23 1 d D U P B 2
F3_12 F 0.3934(5) 0.1012(10) 0.8379(6) 0.076(4) Uani 0.23 1 d D U P B 2
C3_12 C 0.3583(7) 0.1333(10) 0.7311(6) 0.105(4) Uani 0.23 1 d D U P B 2
F4_12 F 0.3606(4) 0.1938(6) 0.6977(4) 0.058(3) Uani 0.23 1 d D U P B 2
F5_12 F 0.4055(6) 0.0990(12) 0.7494(8) 0.091(5) Uani 0.23 1 d D U P B 2
F6_12 F 0.3196(7) 0.0862(11) 0.7040(6) 0.089(5) Uani 0.23 1 d D U P B 2
C4_12 C 0.2813(7) 0.1667(10) 0.7571(6) 0.107(4) Uani 0.23 1 d D U P B 2
F7_12 F 0.2681(10) 0.1855(17) 0.7087(6) 0.076(5) Uani 0.23 1 d D U P B 2
F8_12 F 0.2688(6) 0.0901(9) 0.7712(6) 0.087(4) Uani 0.23 1 d D U P B 2
F9_12 F 0.2670(5) 0.2152(8) 0.7908(5) 0.069(3) Uani 0.23 1 d D U P B 2
O1_13 O 0.3902(5) 0.3816(8) 0.8321(3) 0.073(3) Uani 0.460(13) 1 d D U P B 2
C1_13 C 0.3905(6) 0.4005(10) 0.8780(7) 0.068(3) Uani 0.460(13) 1 d D U P B 2
C2_13 C 0.3847(5) 0.3266(9) 0.9082(5) 0.094(4) Uani 0.460(13) 1 d D U P B 2
F1_13 F 0.3365(5) 0.2968(9) 0.8949(5) 0.130(4) Uani 0.460(13) 1 d D U P B 2
F2_13 F 0.3975(5) 0.3415(9) 0.9568(4) 0.127(4) Uani 0.460(13) 1 d D U P B 2
F3_13 F 0.4179(5) 0.2694(6) 0.9001(5) 0.112(3) Uani 0.460(13) 1 d D U P B 2
C3_13 C 0.4403(6) 0.4402(9) 0.9018(5) 0.109(4) Uani 0.460(13) 1 d D U P B 2
F4_13 F 0.4515(6) 0.4975(9) 0.8708(6) 0.149(5) Uani 0.460(13) 1 d D U P B 2
F5_13 F 0.4738(6) 0.3781(9) 0.9122(5) 0.116(4) Uani 0.460(13) 1 d D U P B 2
F6_13 F 0.4398(6) 0.4802(9) 0.9437(5) 0.144(5) Uani 0.460(13) 1 d D U P B 2
C4_13 C 0.3469(5) 0.4552(8) 0.8802(5) 0.092(4) Uani 0.460(13) 1 d D U P B 2
F7_13 F 0.3528(7) 0.5300(7) 0.8629(6) 0.139(5) Uani 0.460(13) 1 d D U P B 2
F8_13 F 0.3395(5) 0.4643(9) 0.9265(4) 0.120(4) Uani 0.460(13) 1 d D U P B 2
F9_13 F 0.3006(5) 0.4324(12) 0.8547(5) 0.126(4) Uani 0.460(13) 1 d D U P B 2
O1_15 O 0.1465(7) 0.0430(9) 1.1341(7) 0.086(5) Uani 0.37 1 d D U P A 2
C1_15 C 0.1240(7) -0.0116(10) 1.1572(7) 0.094(4) Uani 0.37 1 d D U P A 2
C2_15 C 0.1262(7) -0.0999(9) 1.1446(6) 0.114(4) Uani 0.37 1 d D U P A 2
F1_15 F 0.1692(7) -0.1337(14) 1.1730(8) 0.164(7) Uani 0.37 1 d D U P A 2
F2_15 F 0.0871(8) -0.1388(12) 1.1599(7) 0.129(6) Uani 0.37 1 d D U P A 2
F3_15 F 0.1223(8) -0.1306(9) 1.0987(5) 0.096(5) Uani 0.37 1 d D U P A 2
C3_15 C 0.0677(6) 0.0077(11) 1.1421(7) 0.126(5) Uani 0.37 1 d D U P A 2
F4_15 F 0.0658(12) 0.0887(11) 1.1458(10) 0.144(7) Uani 0.37 1 d D U P A 2
F5_15 F 0.0477(7) -0.0243(11) 1.0975(7) 0.151(6) Uani 0.37 1 d D U P A 2
F6_15 F 0.0413(8) -0.0296(13) 1.1698(8) 0.163(7) Uani 0.37 1 d D U P A 2
C4_15 C 0.1479(6) 0.0041(9) 1.2108(6) 0.117(4) Uani 0.37 1 d D U P A 2
F7_15 F 0.1348(6) 0.0800(8) 1.2190(6) 0.109(4) Uani 0.37 1 d D U P A 2
F8_15 F 0.1253(7) -0.0460(9) 1.2364(6) 0.146(5) Uani 0.37 1 d D U P A 2
F9_15 F 0.1976(7) -0.0191(11) 1.2210(9) 0.140(6) Uani 0.37 1 d D U P A 2
O1_14 O 0.4619(5) 0.3101(10) 0.7836(6) 0.071(4) Uani 0.3 1 d D U P B 2
C1_14 C 0.5070(8) 0.2748(11) 0.7906(6) 0.084(4) Uani 0.3 1 d D U P B 2
C2_14 C 0.5449(6) 0.3338(11) 0.7786(6) 0.120(5) Uani 0.3 1 d D U P B 2
F1_14 F 0.5322(8) 0.3343(15) 0.7284(5) 0.160(6) Uani 0.3 1 d D U P B 2
F2_14 F 0.5922(4) 0.3086(12) 0.7973(6) 0.131(5) Uani 0.3 1 d D U P B 2
F3_14 F 0.5365(8) 0.4049(12) 0.7994(7) 0.142(6) Uani 0.3 1 d D U P B 2
C3_14 C 0.5255(6) 0.2431(10) 0.8419(6) 0.104(5) Uani 0.3 1 d D U P B 2
F4_14 F 0.4853(5) 0.2133(10) 0.8571(5) 0.128(5) Uani 0.3 1 d D U P B 2
F5_14 F 0.5508(10) 0.3099(13) 0.8672(9) 0.154(7) Uani 0.3 1 d D U P B 2
F6_14 F 0.5584(7) 0.1788(10) 0.8442(5) 0.117(4) Uani 0.3 1 d D U P B 2
C4_14 C 0.5001(6) 0.2049(10) 0.7533(6) 0.094(4) Uani 0.3 1 d D U P B 2
F7_14 F 0.4800(7) 0.1379(10) 0.7702(7) 0.132(5) Uani 0.3 1 d D U P B 2
F8_14 F 0.5452(5) 0.1844(12) 0.7434(6) 0.117(4) Uani 0.3 1 d D U P B 2
F9_14 F 0.4652(6) 0.2300(11) 0.7141(7) 0.092(4) Uani 0.3 1 d D U P B 2
O1_16 O 0.1755(12) 0.114(2) 1.0595(9) 0.145(10) Uani 0.25 1 d D U P A 2
C1_16 C 0.1547(9) 0.1156(12) 1.0115(10) 0.137(6) Uani 0.25 1 d D U P A 2
C2_16 C 0.1780(10) 0.1869(14) 0.9909(10) 0.183(8) Uani 0.25 1 d D U P A 2
F1_16 F 0.1485(13) 0.2507(17) 0.9996(15) 0.199(10) Uani 0.25 1 d D U P A 2
F2_16 F 0.1793(15) 0.1970(19) 0.9431(9) 0.213(10) Uani 0.25 1 d D U P A 2
F3_16 F 0.2267(11) 0.203(2) 1.0165(11) 0.206(10) Uani 0.25 1 d D U P A 2
C3_16 C 0.1602(9) 0.0344(11) 0.9886(7) 0.133(6) Uani 0.25 1 d D U P A 2
F4_16 F 0.1634(11) -0.0240(11) 1.0246(7) 0.129(7) Uani 0.25 1 d D U P A 2
F5_16 F 0.2044(8) 0.0197(14) 0.9753(7) 0.144(6) Uani 0.25 1 d D U P A 2
F6_16 F 0.1198(9) 0.0095(11) 0.9533(8) 0.112(6) Uani 0.25 1 d D U P A 2
C4_16 C 0.0983(9) 0.1268(16) 1.0074(9) 0.162(7) Uani 0.25 1 d D U P A 2
F7_16 F 0.0771(11) 0.0592(16) 1.0220(10) 0.176(8) Uani 0.25 1 d D U P A 2
F8_16 F 0.0747(16) 0.137(2) 0.9598(8) 0.188(11) Uani 0.25 1 d D U P A 2
F9_16 F 0.0934(15) 0.1917(16) 1.0357(9) 0.164(10) Uani 0.25 1 d D U P A 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 N1 1.981(3) . ?
Mg1 N2 1.971(3) . ?
Mg1 C2 2.869(4) . ?
Mg1 C4 2.853(4) . ?
Mg1 C30 2.582(5) . ?
Mg1 C31 2.541(5) . ?
Mg1 C32 2.507(6) . ?
Mg1 C33 2.554(5) . ?
Mg1 C34 2.593(6) . ?
Mg1 C35 2.611(6) . ?
N1 C2 1.336(5) . ?
N1 C6 1.439(5) . ?
N2 C4 1.334(5) . ?
N2 C18 1.433(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.500(5) . ?
C2 C3 1.397(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.407(6) . ?
C4 C5 1.508(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.403(6) . ?
C6 C11 1.414(6) . ?
C7 C8 1.394(6) . ?
C7 C12 1.509(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.364(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.380(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.404(6) . ?
C11 C15 1.509(6) . ?
C12 H12 1.0000 . ?
C12 C13 1.534(7) . ?
C12 C14 1.542(8) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.534(7) . ?
C15 C17 1.517(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.403(6) . ?
C18 C23 1.412(6) . ?
C19 C20 1.405(6) . ?
C19 C27 1.508(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.391(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.358(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(6) . ?
C23 C24 1.534(6) . ?
C24 H24 1.0000 . ?
C24 C25 1.480(8) . ?
C24 C26 1.551(8) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 1.0000 . ?
C27 C28 1.534(9) . ?
C27 C29 1.541(8) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30 0.9500 . ?
C30 C31 1.372(9) . ?
C30 C35 1.392(9) . ?
C31 H31 0.9500 . ?
C31 C32 1.361(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.329(10) . ?
C33 H33 0.9500 . ?
C33 C34 1.377(10) . ?
C34 H34 0.9500 . ?
C34 C35 1.429(9) . ?
C35 H35 0.9500 . ?
Mg2 N3 1.981(3) . ?
Mg2 N4 1.981(4) . ?
Mg2 C65 2.645(5) . ?
Mg2 C66 2.626(7) . ?
Mg2 C67 2.566(6) . ?
Mg2 C68 2.529(6) . ?
Mg2 C69 2.529(6) . ?
Mg2 C70 2.597(6) . ?
N3 C36 1.323(5) . ?
N3 C41 1.433(5) . ?
N4 C38 1.338(5) . ?
N4 C53 1.448(5) . ?
C36 C37 1.411(6) . ?
C36 C39 1.508(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.390(6) . ?
C38 C40 1.500(6) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.405(6) . ?
C41 C46 1.421(6) . ?
C42 C43 1.375(7) . ?
C42 C47 1.531(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.367(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.362(8) . ?
C45 H45 0.9500 . ?
C45 C46 1.408(6) . ?
C46 C50 1.509(7) . ?
C47 H47 1.0000 . ?
C47 C48 1.518(8) . ?
C47 C49 1.526(8) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50 1.0000 . ?
C50 C51 1.525(8) . ?
C50 C52 1.536(7) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.398(7) . ?
C53 C58 1.405(7) . ?
C54 C55 1.400(8) . ?
C54 C62 1.520(9) . ?
C55 H55 0.9500 . ?
C55 C56 1.403(10) . ?
C56 H56 0.9500 . ?
C56 C57 1.321(10) . ?
C57 H57 0.9500 . ?
C57 C58 1.399(7) . ?
C58 C59 1.518(9) . ?
C59 H59 1.0000 . ?
C59 C60 1.553(10) . ?
C59 C61 1.446(11) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62 1.0000 . ?
C62 C63 1.501(9) . ?
C62 C64 1.516(12) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65 0.9500 . ?
C65 C66 1.354(10) . ?
C65 C70 1.353(9) . ?
C66 H66 0.9500 . ?
C66 C67 1.298(11) . ?
C67 H67 0.9500 . ?
C67 C68 1.314(12) . ?
C68 H68 0.9500 . ?
C68 C69 1.459(12) . ?
C69 H69 0.9500 . ?
C69 C70 1.452(11) . ?
C70 H70 0.9500 . ?
Al1 C3_1 1.683(5) . ?
Al1 C3_2 1.740(9) . ?
Al1 C3_3 1.729(5) . ?
Al1 C3_4 1.716(8) . ?
Al1 O1_10 1.782(19) . ?
Al1 O1_11 1.704(16) . ?
Al1 O1_15 1.730(14) . ?
Al1 O1_16 1.58(2) . ?
Al2 C3_5 1.714(8) . ?
Al2 O1_6 1.703(9) . ?
Al2 O1_7 1.706(6) . ?
Al2 O1_8 1.693(5) . ?
Al2 O1_9 1.685(13) . ?
Al2 O1_12 1.743(12) . ?
Al2 O1_13 1.735(9) . ?
Al2 O1_14 1.688(14) . ?
C1_1 O1_1 1.236(15) . ?
F1_1 F8_1 1.260(12) . ?
F2_1 F8_1 1.395(11) . ?
F3_1 C4_1 1.317(9) . ?
F4_1 C4_1 1.313(8) . ?
F5_1 C4_1 1.310(11) . ?
F6_1 O1_1 1.349(13) . ?
F7_1 O1_1 1.265(14) . ?
F9_1 F8_1 1.292(11) . ?
C3_1 C2_1 1.342(8) . ?
C2_1 C4_1 1.573(11) . ?
C2_1 F8_1 1.541(10) . ?
C2_1 O1_1 1.524(13) . ?
C1_2 O1_2 1.213(16) . ?
F1_2 F8_2 1.253(17) . ?
F2_2 F8_2 1.26(2) . ?
F3_2 C4_2 1.246(14) . ?
F4_2 C4_2 1.514(17) . ?
F5_2 C4_2 1.277(12) . ?
F6_2 O1_2 1.312(19) . ?
F7_2 O1_2 1.39(2) . ?
F9_2 F8_2 1.54(3) . ?
C3_2 C2_2 1.302(14) . ?
C2_2 C4_2 1.663(18) . ?
C2_2 F8_2 1.492(17) . ?
C2_2 O1_2 1.572(18) . ?
C1_3 F8_3 1.321(13) . ?
F1_3 C4_3 1.330(12) . ?
F2_3 C4_3 1.313(12) . ?
F3_3 O1_3 1.306(11) . ?
F4_3 F8_3 1.233(14) . ?
F5_3 O1_3 1.271(12) . ?
F6_3 O1_3 1.337(10) . ?
F7_3 F8_3 1.353(12) . ?
F9_3 C4_3 1.312(12) . ?
C3_3 C2_3 1.342(8) . ?
C2_3 C4_3 1.582(13) . ?
C2_3 F8_3 1.554(11) . ?
C2_3 O1_3 1.532(12) . ?
C1_4 O1_4 1.305(10) . ?
F1_4 F8_4 1.221(13) . ?
F2_4 F8_4 1.349(11) . ?
F3_4 F8_4 1.391(13) . ?
F4_4 C4_4 1.277(15) . ?
F5_4 C4_4 1.463(18) . ?
F6_4 C4_4 1.305(14) . ?
F7_4 O1_4 1.321(10) . ?
F9_4 O1_4 1.325(10) . ?
C3_4 C2_4 1.356(11) . ?
C2_4 C4_4 1.533(14) . ?
C2_4 F8_4 1.555(14) . ?
C2_4 O1_4 1.586(14) . ?
C1_5 O1_5 1.300(17) . ?
F1_5 F8_5 1.22(2) . ?
F2_5 F8_5 1.21(2) . ?
F3_5 F8_5 1.42(2) . ?
F4_5 C4_5 1.320(18) . ?
F5_5 C4_5 1.40(2) . ?
F6_5 C4_5 1.285(17) . ?
F7_5 O1_5 1.329(18) . ?
F9_5 O1_5 1.299(16) . ?
C3_5 C2_5 1.324(17) . ?
C2_5 C4_5 1.491(16) . ?
C2_5 F8_5 1.65(2) . ?
C2_5 O1_5 1.55(2) . ?
C1_6 F8_6 1.411(16) . ?
F1_6 C4_6 1.292(17) . ?
F2_6 C4_6 1.344(13) . ?
F3_6 C4_6 1.275(14) . ?
F4_6 C2_6 1.304(12) . ?
F5_6 C2_6 1.374(15) . ?
F6_6 C2_6 1.329(12) . ?
F7_6 F8_6 1.328(17) . ?
F9_6 F8_6 1.322(16) . ?
O1_6 C3_6 1.361(14) . ?
C2_6 C3_6 1.492(15) . ?
C3_6 C4_6 1.609(18) . ?
C3_6 F8_6 1.529(16) . ?
F1_7 C2_7 1.372(11) . ?
F2_7 C2_7 1.256(11) . ?
F3_7 C2_7 1.281(10) . ?
F4_7 C3_7 1.340(12) . ?
F5_7 C3_7 1.315(10) . ?
F6_7 C3_7 1.234(10) . ?
F7_7 C4_7 1.291(12) . ?
F8_7 C4_7 1.385(11) . ?
F9_7 C4_7 1.243(10) . ?
O1_7 C1_7 1.344(9) . ?
C1_7 C2_7 1.512(11) . ?
C1_7 C3_7 1.529(11) . ?
C1_7 C4_7 1.522(12) . ?
F1_8 C2_8 1.391(9) . ?
F2_8 C2_8 1.325(8) . ?
F3_8 C2_8 1.264(9) . ?
F4_8 C3_8 1.339(7) . ?
F5_8 C3_8 1.263(8) . ?
F6_8 C3_8 1.283(9) . ?
F7_8 C4_8 1.309(9) . ?
F8_8 C4_8 1.266(8) . ?
F9_8 C4_8 1.396(9) . ?
O1_8 C1_8 1.335(8) . ?
C1_8 C2_8 1.544(9) . ?
C1_8 C3_8 1.539(8) . ?
C1_8 C4_8 1.509(8) . ?
O1_9 C1_9 1.327(19) . ?
C1_9 C2_9 1.518(14) . ?
C1_9 C3_9 1.503(14) . ?
C1_9 C4_9 1.510(15) . ?
C2_9 F1_9 1.353(12) . ?
C2_9 F2_9 1.337(13) . ?
C2_9 F3_9 1.355(13) . ?
C3_9 F4_9 1.344(11) . ?
C3_9 F5_9 1.344(13) . ?
C3_9 F6_9 1.354(12) . ?
C4_9 F7_9 1.351(12) . ?
C4_9 F8_9 1.367(13) . ?
C4_9 F9_9 1.352(13) . ?
O1_10 C1_10 1.33(2) . ?
C1_10 C2_10 1.509(15) . ?
C1_10 C3_10 1.518(15) . ?
C1_10 C4_10 1.516(15) . ?
C2_10 F1_10 1.382(14) . ?
C2_10 F2_10 1.354(14) . ?
C2_10 F3_10 1.366(14) . ?
C3_10 F4_10 1.356(14) . ?
C3_10 F5_10 1.355(14) . ?
C3_10 F6_10 1.349(14) . ?
C4_10 F7_10 1.370(14) . ?
C4_10 F8_10 1.353(14) . ?
C4_10 F9_10 1.363(14) . ?
O1_11 C1_11 1.338(19) . ?
C1_11 C2_11 1.522(15) . ?
C1_11 C3_11 1.528(15) . ?
C1_11 C4_11 1.506(15) . ?
C2_11 F1_11 1.404(13) . ?
C2_11 F2_11 1.370(13) . ?
C2_11 F3_11 1.357(13) . ?
C3_11 F4_11 1.365(13) . ?
C3_11 F5_11 1.351(13) . ?
C3_11 F6_11 1.350(13) . ?
C4_11 F7_11 1.377(13) . ?
C4_11 F8_11 1.362(13) . ?
C4_11 F9_11 1.379(13) . ?
O1_12 C1_12 1.35(2) . ?
C1_12 C2_12 1.519(15) . ?
C1_12 C3_12 1.518(15) . ?
C1_12 C4_12 1.523(16) . ?
C2_12 F1_12 1.409(13) . ?
C2_12 F2_12 1.357(13) . ?
C2_12 F3_12 1.327(13) . ?
C3_12 F4_12 1.380(13) . ?
C3_12 F5_12 1.390(13) . ?
C3_12 F6_12 1.388(13) . ?
C4_12 F7_12 1.363(13) . ?
C4_12 F8_12 1.386(13) . ?
C4_12 F9_12 1.360(13) . ?
O1_13 C1_13 1.324(18) . ?
C1_13 C2_13 1.513(15) . ?
C1_13 C3_13 1.517(14) . ?
C1_13 C4_13 1.500(14) . ?
C2_13 F1_13 1.369(12) . ?
C2_13 F2_13 1.354(12) . ?
C2_13 F3_13 1.357(12) . ?
C3_13 F4_13 1.365(12) . ?
C3_13 F5_13 1.356(13) . ?
C3_13 F6_13 1.352(12) . ?
C4_13 F7_13 1.347(12) . ?
C4_13 F8_13 1.369(11) . ?
C4_13 F9_13 1.353(13) . ?
O1_15 C1_15 1.334(19) . ?
C1_15 C2_15 1.500(15) . ?
C1_15 C3_15 1.526(15) . ?
C1_15 C4_15 1.524(15) . ?
C2_15 F1_15 1.377(13) . ?
C2_15 F2_15 1.389(13) . ?
C2_15 F3_15 1.367(13) . ?
C3_15 F4_15 1.338(14) . ?
C3_15 F5_15 1.356(13) . ?
C3_15 F6_15 1.325(13) . ?
C4_15 F7_15 1.333(13) . ?
C4_15 F8_15 1.332(12) . ?
C4_15 F9_15 1.371(13) . ?
O1_14 C1_14 1.329(19) . ?
C1_14 C2_14 1.508(15) . ?
C1_14 C3_14 1.512(15) . ?
C1_14 C4_14 1.539(15) . ?
C2_14 F1_14 1.375(13) . ?
C2_14 F2_14 1.340(13) . ?
C2_14 F3_14 1.352(13) . ?
C3_14 F4_14 1.351(13) . ?
C3_14 F5_14 1.402(13) . ?
C3_14 F6_14 1.376(13) . ?
C4_14 F7_14 1.363(13) . ?
C4_14 F8_14 1.359(13) . ?
C4_14 F9_14 1.344(13) . ?
O1_16 C1_16 1.34(2) . ?
C1_16 C2_16 1.511(15) . ?
C1_16 C3_16 1.506(15) . ?
C1_16 C4_16 1.522(15) . ?
C2_16 F1_16 1.376(14) . ?
C2_16 F2_16 1.361(14) . ?
C2_16 F3_16 1.382(14) . ?
C3_16 F4_16 1.385(14) . ?
C3_16 F5_16 1.360(14) . ?
C3_16 F6_16 1.365(14) . ?
C4_16 F7_16 1.357(14) . ?
C4_16 F8_16 1.356(14) . ?
C4_16 F9_16 1.356(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Mg1 C2 24.15(12) . . ?
N1 Mg1 C4 76.92(13) . . ?
N1 Mg1 C30 160.82(17) . . ?
N1 Mg1 C31 140.10(19) . . ?
N1 Mg1 C32 110.34(19) . . ?
N1 Mg1 C33 96.78(17) . . ?
N1 Mg1 C34 106.44(18) . . ?
N1 Mg1 C35 135.0(2) . . ?
N2 Mg1 N1 100.79(14) . . ?
N2 Mg1 C2 77.26(13) . . ?
N2 Mg1 C4 24.37(12) . . ?
N2 Mg1 C30 98.00(16) . . ?
N2 Mg1 C31 110.03(19) . . ?
N2 Mg1 C32 138.8(2) . . ?
N2 Mg1 C33 162.41(17) . . ?
N2 Mg1 C34 139.1(2) . . ?
N2 Mg1 C35 109.59(19) . . ?
C4 Mg1 C2 53.06(12) . . ?
C30 Mg1 C2 175.01(17) . . ?
C30 Mg1 C4 122.11(16) . . ?
C30 Mg1 C34 55.6(2) . . ?
C30 Mg1 C35 31.1(2) . . ?
C31 Mg1 C2 149.24(19) . . ?
C31 Mg1 C4 128.3(2) . . ?
C31 Mg1 C30 31.1(2) . . ?
C31 Mg1 C33 54.8(2) . . ?
C31 Mg1 C34 65.0(2) . . ?
C31 Mg1 C35 55.6(2) . . ?
C32 Mg1 C2 127.51(18) . . ?
C32 Mg1 C4 148.2(2) . . ?
C32 Mg1 C30 55.4(2) . . ?
C32 Mg1 C31 31.3(2) . . ?
C32 Mg1 C33 30.4(2) . . ?
C32 Mg1 C34 55.2(3) . . ?
C32 Mg1 C35 65.3(2) . . ?
C33 Mg1 C2 120.30(16) . . ?
C33 Mg1 C4 172.45(18) . . ?
C33 Mg1 C30 64.42(19) . . ?
C33 Mg1 C34 31.0(2) . . ?
C33 Mg1 C35 55.7(2) . . ?
C34 Mg1 C2 129.19(17) . . ?
C34 Mg1 C4 154.7(2) . . ?
C34 Mg1 C35 31.9(2) . . ?
C35 Mg1 C2 152.10(19) . . ?
C35 Mg1 C4 131.78(18) . . ?
C2 N1 Mg1 118.5(2) . . ?
C2 N1 C6 119.5(3) . . ?
C6 N1 Mg1 121.6(2) . . ?
C4 N2 Mg1 118.1(3) . . ?
C4 N2 C18 119.5(3) . . ?
C18 N2 Mg1 121.8(3) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 Mg1 37.35(17) . . ?
N1 C2 C1 120.3(4) . . ?
N1 C2 C3 124.1(3) . . ?
C1 C2 Mg1 157.4(3) . . ?
C3 C2 Mg1 86.9(2) . . ?
C3 C2 C1 115.5(3) . . ?
C2 C3 H3 114.3 . . ?
C2 C3 C4 131.4(3) . . ?
C4 C3 H3 114.3 . . ?
N2 C4 Mg1 37.55(17) . . ?
N2 C4 C3 124.9(3) . . ?
N2 C4 C5 119.6(4) . . ?
C3 C4 Mg1 87.4(2) . . ?
C3 C4 C5 115.5(4) . . ?
C5 C4 Mg1 157.2(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 121.5(3) . . ?
C7 C6 C11 120.8(4) . . ?
C11 C6 N1 117.5(3) . . ?
C6 C7 C12 123.0(3) . . ?
C8 C7 C6 118.4(4) . . ?
C8 C7 C12 118.6(4) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.8(4) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.7(4) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 119.2 . . ?
C9 C10 C11 121.6(4) . . ?
C11 C10 H10 119.2 . . ?
C6 C11 C15 121.2(4) . . ?
C10 C11 C6 117.5(4) . . ?
C10 C11 C15 121.3(4) . . ?
C7 C12 H12 108.2 . . ?
C7 C12 C13 111.5(4) . . ?
C7 C12 C14 111.9(4) . . ?
C13 C12 H12 108.2 . . ?
C13 C12 C14 108.6(4) . . ?
C14 C12 H12 108.2 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15 107.7 . . ?
C11 C15 C16 111.4(4) . . ?
C11 C15 C17 113.7(4) . . ?
C16 C15 H15 107.7 . . ?
C17 C15 H15 107.7 . . ?
C17 C15 C16 108.5(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N2 120.6(4) . . ?
C19 C18 C23 120.3(4) . . ?
C23 C18 N2 119.0(3) . . ?
C18 C19 C20 118.2(4) . . ?
C18 C19 C27 122.3(4) . . ?
C20 C19 C27 119.5(4) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.3(4) . . ?
C21 C20 H20 119.3 . . ?
C20 C21 H21 120.4 . . ?
C22 C21 C20 119.3(4) . . ?
C22 C21 H21 120.4 . . ?
C21 C22 H22 118.8 . . ?
C21 C22 C23 122.4(5) . . ?
C23 C22 H22 118.8 . . ?
C18 C23 C24 122.0(4) . . ?
C22 C23 C18 118.6(4) . . ?
C22 C23 C24 119.4(4) . . ?
C23 C24 H24 108.4 . . ?
C23 C24 C26 109.4(5) . . ?
C25 C24 C23 112.4(5) . . ?
C25 C24 H24 108.4 . . ?
C25 C24 C26 109.8(5) . . ?
C26 C24 H24 108.4 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C27 H27 108.2 . . ?
C19 C27 C28 111.2(4) . . ?
C19 C27 C29 112.3(5) . . ?
C28 C27 H27 108.2 . . ?
C28 C27 C29 108.8(5) . . ?
C29 C27 H27 108.2 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Mg1 C30 H30 123.4 . . ?
C31 C30 Mg1 72.8(3) . . ?
C31 C30 H30 119.7 . . ?
C31 C30 C35 120.7(6) . . ?
C35 C30 Mg1 75.6(3) . . ?
C35 C30 H30 119.7 . . ?
Mg1 C31 H31 122.2 . . ?
C30 C31 Mg1 76.1(3) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 Mg1 73.0(3) . . ?
C32 C31 C30 120.0(8) . . ?
C32 C31 H31 120.0 . . ?
Mg1 C32 H32 119.0 . . ?
C31 C32 Mg1 75.7(3) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 Mg1 76.7(4) . . ?
C33 C32 C31 121.2(7) . . ?
C33 C32 H32 119.4 . . ?
Mg1 C33 H33 123.3 . . ?
C32 C33 Mg1 72.8(3) . . ?
C32 C33 H33 119.2 . . ?
C32 C33 C34 121.6(6) . . ?
C34 C33 Mg1 76.1(3) . . ?
C34 C33 H33 119.2 . . ?
Mg1 C34 H34 123.2 . . ?
C33 C34 Mg1 72.9(3) . . ?
C33 C34 H34 120.6 . . ?
C33 C34 C35 118.7(7) . . ?
C35 C34 Mg1 74.7(3) . . ?
C35 C34 H34 120.6 . . ?
Mg1 C35 H35 123.6 . . ?
C30 C35 Mg1 73.3(3) . . ?
C30 C35 C34 117.7(6) . . ?
C30 C35 H35 121.2 . . ?
C34 C35 Mg1 73.4(3) . . ?
C34 C35 H35 121.2 . . ?
N3 Mg2 N4 98.05(14) . . ?
N3 Mg2 C65 98.28(17) . . ?
N3 Mg2 C66 112.8(2) . . ?
N3 Mg2 C67 140.5(3) . . ?
N3 Mg2 C68 160.7(2) . . ?
N3 Mg2 C69 133.0(3) . . ?
N3 Mg2 C70 104.69(19) . . ?
N4 Mg2 C65 163.52(18) . . ?
N4 Mg2 C66 137.9(2) . . ?
N4 Mg2 C67 112.1(3) . . ?
N4 Mg2 C68 101.0(2) . . ?
N4 Mg2 C69 113.4(2) . . ?
N4 Mg2 C70 144.4(2) . . ?
C66 Mg2 C65 29.8(2) . . ?
C67 Mg2 C65 52.4(3) . . ?
C67 Mg2 C66 28.9(2) . . ?
C67 Mg2 C70 64.4(3) . . ?
C68 Mg2 C65 62.8(2) . . ?
C68 Mg2 C66 52.8(3) . . ?
C68 Mg2 C67 29.9(3) . . ?
C68 Mg2 C70 57.2(2) . . ?
C69 Mg2 C65 55.3(2) . . ?
C69 Mg2 C66 65.0(3) . . ?
C69 Mg2 C67 56.6(3) . . ?
C69 Mg2 C68 33.5(3) . . ?
C69 Mg2 C70 32.9(3) . . ?
C70 Mg2 C65 29.9(2) . . ?
C70 Mg2 C66 54.2(3) . . ?
C36 N3 Mg2 119.7(3) . . ?
C36 N3 C41 120.1(3) . . ?
C41 N3 Mg2 120.2(2) . . ?
C38 N4 Mg2 120.0(3) . . ?
C38 N4 C53 119.7(4) . . ?
C53 N4 Mg2 120.2(3) . . ?
N3 C36 C37 124.3(4) . . ?
N3 C36 C39 120.4(4) . . ?
C37 C36 C39 115.2(4) . . ?
C36 C37 H37 114.8 . . ?
C38 C37 C36 130.4(4) . . ?
C38 C37 H37 114.8 . . ?
N4 C38 C37 123.8(4) . . ?
N4 C38 C40 120.3(4) . . ?
C37 C38 C40 115.9(4) . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 N3 119.1(4) . . ?
C42 C41 C46 120.3(4) . . ?
C46 C41 N3 120.5(4) . . ?
C41 C42 C47 120.3(4) . . ?
C43 C42 C41 118.8(4) . . ?
C43 C42 C47 120.9(4) . . ?
C42 C43 H43 119.2 . . ?
C44 C43 C42 121.7(5) . . ?
C44 C43 H43 119.2 . . ?
C43 C44 H44 119.7 . . ?
C45 C44 C43 120.6(5) . . ?
C45 C44 H44 119.7 . . ?
C44 C45 H45 119.5 . . ?
C44 C45 C46 121.0(5) . . ?
C46 C45 H45 119.5 . . ?
C41 C46 C50 122.7(4) . . ?
C45 C46 C41 117.6(4) . . ?
C45 C46 C50 119.7(4) . . ?
C42 C47 H47 106.8 . . ?
C48 C47 C42 113.1(5) . . ?
C48 C47 H47 106.8 . . ?
C48 C47 C49 111.3(5) . . ?
C49 C47 C42 111.6(5) . . ?
C49 C47 H47 106.8 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C46 C50 H50 108.0 . . ?
C46 C50 C51 112.3(5) . . ?
C46 C50 C52 112.3(4) . . ?
C51 C50 H50 108.0 . . ?
C51 C50 C52 108.0(4) . . ?
C52 C50 H50 108.0 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 N4 118.1(4) . . ?
C54 C53 C58 122.2(5) . . ?
C58 C53 N4 119.5(4) . . ?
C53 C54 C55 116.8(6) . . ?
C53 C54 C62 122.3(5) . . ?
C55 C54 C62 120.9(6) . . ?
C54 C55 H55 119.6 . . ?
C54 C55 C56 120.9(6) . . ?
C56 C55 H55 119.6 . . ?
C55 C56 H56 119.8 . . ?
C57 C56 C55 120.5(6) . . ?
C57 C56 H56 119.8 . . ?
C56 C57 H57 118.9 . . ?
C56 C57 C58 122.3(6) . . ?
C58 C57 H57 118.9 . . ?
C53 C58 C59 122.6(4) . . ?
C57 C58 C53 117.3(6) . . ?
C57 C58 C59 120.0(5) . . ?
C58 C59 H59 108.2 . . ?
C58 C59 C60 111.5(7) . . ?
C60 C59 H59 108.2 . . ?
C61 C59 C58 112.7(5) . . ?
C61 C59 H59 108.2 . . ?
C61 C59 C60 107.8(7) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C54 C62 H62 107.1 . . ?
C63 C62 C54 113.5(6) . . ?
C63 C62 H62 107.1 . . ?
C63 C62 C64 109.1(6) . . ?
C64 C62 C54 112.6(6) . . ?
C64 C62 H62 107.1 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
Mg2 C65 H65 126.0 . . ?
C66 C65 Mg2 74.3(4) . . ?
C66 C65 H65 118.5 . . ?
C70 C65 Mg2 73.1(3) . . ?
C70 C65 H65 118.5 . . ?
C70 C65 C66 123.1(7) . . ?
Mg2 C66 H66 122.7 . . ?
C65 C66 Mg2 75.9(4) . . ?
C65 C66 H66 119.8 . . ?
C67 C66 Mg2 73.0(4) . . ?
C67 C66 C65 120.5(9) . . ?
C67 C66 H66 119.8 . . ?
Mg2 C67 H67 120.8 . . ?
C66 C67 Mg2 78.1(4) . . ?
C66 C67 H67 118.6 . . ?
C66 C67 C68 122.8(9) . . ?
C68 C67 Mg2 73.5(4) . . ?
C68 C67 H67 118.6 . . ?
Mg2 C68 H68 121.9 . . ?
C67 C68 Mg2 76.6(4) . . ?
C67 C68 H68 119.5 . . ?
C67 C68 C69 120.9(8) . . ?
C69 C68 Mg2 73.2(3) . . ?
C69 C68 H68 119.5 . . ?
Mg2 C69 H69 119.3 . . ?
C68 C69 Mg2 73.3(4) . . ?
C68 C69 H69 122.6 . . ?
C70 C69 Mg2 76.1(3) . . ?
C70 C69 C68 114.8(7) . . ?
C70 C69 H69 122.6 . . ?
Mg2 C70 H70 122.2 . . ?
C65 C70 Mg2 77.0(3) . . ?
C65 C70 C69 117.8(7) . . ?
C65 C70 H70 121.1 . . ?
C69 C70 Mg2 71.0(3) . . ?
C69 C70 H70 121.1 . . ?
C3_1 Al1 C3_2 111.8(4) . . ?
C3_1 Al1 C3_3 113.4(3) . . ?
C3_1 Al1 C3_4 107.1(4) . . ?
C3_3 Al1 C3_2 105.9(4) . . ?
C3_4 Al1 C3_2 113.2(4) . . ?
C3_4 Al1 C3_3 105.4(4) . . ?
O1_11 Al1 O1_10 108.2(11) . . ?
O1_11 Al1 O1_15 107.2(8) . . ?
O1_15 Al1 O1_10 112.0(8) . . ?
O1_16 Al1 O1_10 101.3(16) . . ?
O1_16 Al1 O1_11 120.5(14) . . ?
O1_16 Al1 O1_15 107.6(14) . . ?
O1_6 Al2 C3_5 119.1(6) . . ?
O1_6 Al2 O1_7 108.2(4) . . ?
O1_7 Al2 C3_5 106.3(4) . . ?
O1_8 Al2 C3_5 105.0(4) . . ?
O1_8 Al2 O1_6 110.5(5) . . ?
O1_8 Al2 O1_7 107.2(4) . . ?
O1_9 Al2 O1_12 109.6(7) . . ?
O1_9 Al2 O1_13 98.5(8) . . ?
O1_9 Al2 O1_14 105.9(7) . . ?
O1_13 Al2 O1_12 100.7(6) . . ?
O1_14 Al2 O1_12 124.9(8) . . ?
O1_14 Al2 O1_13 114.0(8) . . ?
C2_1 C3_1 Al1 155.5(6) . . ?
C3_1 C2_1 C4_1 107.1(6) . . ?
C3_1 C2_1 F8_1 104.9(7) . . ?
C3_1 C2_1 O1_1 112.1(8) . . ?
F8_1 C2_1 C4_1 109.2(7) . . ?
O1_1 C2_1 C4_1 112.0(8) . . ?
O1_1 C2_1 F8_1 111.2(8) . . ?
F3_1 C4_1 C2_1 113.8(7) . . ?
F4_1 C4_1 F3_1 105.9(6) . . ?
F4_1 C4_1 C2_1 111.3(6) . . ?
F5_1 C4_1 F3_1 106.3(7) . . ?
F5_1 C4_1 F4_1 106.4(7) . . ?
F5_1 C4_1 C2_1 112.7(6) . . ?
F1_1 F8_1 F2_1 107.8(10) . . ?
F1_1 F8_1 F9_1 107.1(8) . . ?
F1_1 F8_1 C2_1 115.2(8) . . ?
F2_1 F8_1 C2_1 108.9(8) . . ?
F9_1 F8_1 F2_1 104.3(8) . . ?
F9_1 F8_1 C2_1 112.9(9) . . ?
C1_1 O1_1 F6_1 103.9(12) . . ?
C1_1 O1_1 F7_1 107.1(10) . . ?
C1_1 O1_1 C2_1 114.3(11) . . ?
F6_1 O1_1 C2_1 109.3(8) . . ?
F7_1 O1_1 F6_1 108.8(11) . . ?
F7_1 O1_1 C2_1 112.9(11) . . ?
C2_2 C3_2 Al1 149.0(9) . . ?
C3_2 C2_2 C4_2 110.6(11) . . ?
C3_2 C2_2 F8_2 117.2(12) . . ?
C3_2 C2_2 O1_2 105.4(11) . . ?
F8_2 C2_2 C4_2 108.8(13) . . ?
F8_2 C2_2 O1_2 108.4(13) . . ?
O1_2 C2_2 C4_2 105.8(11) . . ?
F3_2 C4_2 F4_2 113.9(11) . . ?
F3_2 C4_2 F5_2 115.9(11) . . ?
F3_2 C4_2 C2_2 108.9(9) . . ?
F4_2 C4_2 C2_2 98.0(9) . . ?
F5_2 C4_2 F4_2 104.9(10) . . ?
F5_2 C4_2 C2_2 113.8(11) . . ?
F1_2 F8_2 F2_2 99.9(15) . . ?
F1_2 F8_2 F9_2 104.1(18) . . ?
F1_2 F8_2 C2_2 119.5(15) . . ?
F2_2 F8_2 F9_2 110.1(16) . . ?
F2_2 F8_2 C2_2 118.5(18) . . ?
C2_2 F8_2 F9_2 104.0(14) . . ?
C1_2 O1_2 F6_2 113.1(16) . . ?
C1_2 O1_2 F7_2 112.2(15) . . ?
C1_2 O1_2 C2_2 114.5(12) . . ?
F6_2 O1_2 F7_2 103.5(13) . . ?
F6_2 O1_2 C2_2 101.7(13) . . ?
F7_2 O1_2 C2_2 111.0(14) . . ?
C2_3 C3_3 Al1 150.3(6) . . ?
C3_3 C2_3 C4_3 111.4(7) . . ?
C3_3 C2_3 F8_3 112.4(6) . . ?
C3_3 C2_3 O1_3 108.4(7) . . ?
F8_3 C2_3 C4_3 108.2(8) . . ?
O1_3 C2_3 C4_3 108.3(7) . . ?
O1_3 C2_3 F8_3 108.0(7) . . ?
F1_3 C4_3 C2_3 110.7(8) . . ?
F2_3 C4_3 F1_3 111.1(10) . . ?
F2_3 C4_3 C2_3 109.2(9) . . ?
F9_3 C4_3 F1_3 109.8(10) . . ?
F9_3 C4_3 F2_3 107.8(10) . . ?
F9_3 C4_3 C2_3 108.1(9) . . ?
C1_3 F8_3 F7_3 105.6(10) . . ?
C1_3 F8_3 C2_3 112.7(8) . . ?
F4_3 F8_3 C1_3 108.0(10) . . ?
F4_3 F8_3 F7_3 107.5(9) . . ?
F4_3 F8_3 C2_3 115.6(10) . . ?
F7_3 F8_3 C2_3 106.9(7) . . ?
F3_3 O1_3 F6_3 102.1(8) . . ?
F3_3 O1_3 C2_3 112.3(8) . . ?
F5_3 O1_3 F3_3 106.2(9) . . ?
F5_3 O1_3 F6_3 111.3(8) . . ?
F5_3 O1_3 C2_3 112.5(8) . . ?
F6_3 O1_3 C2_3 111.8(8) . . ?
C2_4 C3_4 Al1 151.0(8) . . ?
C3_4 C2_4 C4_4 111.9(9) . . ?
C3_4 C2_4 F8_4 107.1(8) . . ?
C3_4 C2_4 O1_4 114.4(8) . . ?
C4_4 C2_4 F8_4 109.7(10) . . ?
C4_4 C2_4 O1_4 109.5(9) . . ?
F8_4 C2_4 O1_4 104.0(8) . . ?
F4_4 C4_4 F5_4 107.7(13) . . ?
F4_4 C4_4 F6_4 112.4(12) . . ?
F4_4 C4_4 C2_4 110.1(11) . . ?
F5_4 C4_4 C2_4 107.8(10) . . ?
F6_4 C4_4 F5_4 102.6(12) . . ?
F6_4 C4_4 C2_4 115.6(11) . . ?
F1_4 F8_4 F2_4 113.8(10) . . ?
F1_4 F8_4 F3_4 106.5(9) . . ?
F1_4 F8_4 C2_4 115.1(9) . . ?
F2_4 F8_4 F3_4 100.2(9) . . ?
F2_4 F8_4 C2_4 112.1(8) . . ?
F3_4 F8_4 C2_4 107.7(9) . . ?
C1_4 O1_4 F7_4 109.5(8) . . ?
C1_4 O1_4 F9_4 109.4(8) . . ?
C1_4 O1_4 C2_4 113.3(8) . . ?
F7_4 O1_4 F9_4 105.6(8) . . ?
F7_4 O1_4 C2_4 110.6(8) . . ?
F9_4 O1_4 C2_4 108.2(7) . . ?
C2_5 C3_5 Al2 151.1(9) . . ?
C3_5 C2_5 C4_5 114.4(13) . . ?
C3_5 C2_5 F8_5 104.7(14) . . ?
C3_5 C2_5 O1_5 108.5(11) . . ?
C4_5 C2_5 F8_5 107.0(13) . . ?
C4_5 C2_5 O1_5 111.2(14) . . ?
O1_5 C2_5 F8_5 110.9(13) . . ?
F4_5 C4_5 F5_5 103.8(14) . . ?
F4_5 C4_5 C2_5 112.1(13) . . ?
F5_5 C4_5 C2_5 112.8(14) . . ?
F6_5 C4_5 F4_5 110.2(13) . . ?
F6_5 C4_5 F5_5 99.4(14) . . ?
F6_5 C4_5 C2_5 117.1(14) . . ?
F1_5 F8_5 F3_5 116.6(19) . . ?
F1_5 F8_5 C2_5 105.8(14) . . ?
F2_5 F8_5 F1_5 114(2) . . ?
F2_5 F8_5 F3_5 107.6(15) . . ?
F2_5 F8_5 C2_5 111.7(16) . . ?
F3_5 F8_5 C2_5 100.8(16) . . ?
C1_5 O1_5 F7_5 101.7(12) . . ?
C1_5 O1_5 C2_5 112.0(14) . . ?
F7_5 O1_5 C2_5 110.9(12) . . ?
F9_5 O1_5 C1_5 109.1(12) . . ?
F9_5 O1_5 F7_5 110.4(15) . . ?
F9_5 O1_5 C2_5 112.1(12) . . ?
C3_6 O1_6 Al2 149.4(8) . . ?
F4_6 C2_6 F5_6 104.4(9) . . ?
F4_6 C2_6 F6_6 107.7(10) . . ?
F4_6 C2_6 C3_6 115.4(10) . . ?
F5_6 C2_6 C3_6 109.9(10) . . ?
F6_6 C2_6 F5_6 105.4(10) . . ?
F6_6 C2_6 C3_6 113.2(9) . . ?
O1_6 C3_6 C2_6 106.7(9) . . ?
O1_6 C3_6 C4_6 108.6(10) . . ?
O1_6 C3_6 F8_6 115.9(12) . . ?
C2_6 C3_6 C4_6 105.5(10) . . ?
C2_6 C3_6 F8_6 112.1(10) . . ?
F8_6 C3_6 C4_6 107.5(10) . . ?
F1_6 C4_6 F2_6 107.3(10) . . ?
F1_6 C4_6 C3_6 110.7(10) . . ?
F2_6 C4_6 C3_6 108.7(11) . . ?
F3_6 C4_6 F1_6 107.7(11) . . ?
F3_6 C4_6 F2_6 109.4(11) . . ?
F3_6 C4_6 C3_6 112.8(10) . . ?
C1_6 F8_6 C3_6 107.2(12) . . ?
F7_6 F8_6 C1_6 104.7(12) . . ?
F7_6 F8_6 C3_6 109.4(12) . . ?
F9_6 F8_6 C1_6 113.5(12) . . ?
F9_6 F8_6 F7_6 108.3(12) . . ?
F9_6 F8_6 C3_6 113.4(12) . . ?
C1_7 O1_7 Al2 154.3(5) . . ?
O1_7 C1_7 C2_7 111.8(7) . . ?
O1_7 C1_7 C3_7 108.7(6) . . ?
O1_7 C1_7 C4_7 111.5(8) . . ?
C2_7 C1_7 C3_7 106.7(7) . . ?
C2_7 C1_7 C4_7 110.0(8) . . ?
C4_7 C1_7 C3_7 108.0(8) . . ?
F1_7 C2_7 C1_7 106.2(8) . . ?
F2_7 C2_7 F1_7 104.1(10) . . ?
F2_7 C2_7 F3_7 110.4(10) . . ?
F2_7 C2_7 C1_7 113.4(8) . . ?
F3_7 C2_7 F1_7 101.5(9) . . ?
F3_7 C2_7 C1_7 119.3(8) . . ?
F4_7 C3_7 C1_7 110.3(9) . . ?
F5_7 C3_7 F4_7 110.3(11) . . ?
F5_7 C3_7 C1_7 111.9(9) . . ?
F6_7 C3_7 F4_7 96.8(11) . . ?
F6_7 C3_7 F5_7 110.1(9) . . ?
F6_7 C3_7 C1_7 116.5(8) . . ?
F7_7 C4_7 F8_7 102.1(12) . . ?
F7_7 C4_7 C1_7 115.4(12) . . ?
F8_7 C4_7 C1_7 107.8(9) . . ?
F9_7 C4_7 F7_7 107.9(13) . . ?
F9_7 C4_7 F8_7 104.1(11) . . ?
F9_7 C4_7 C1_7 117.9(10) . . ?
C1_8 O1_8 Al2 157.5(5) . . ?
O1_8 C1_8 C2_8 113.2(6) . . ?
O1_8 C1_8 C3_8 106.9(5) . . ?
O1_8 C1_8 C4_8 104.3(5) . . ?
C3_8 C1_8 C2_8 110.4(5) . . ?
C4_8 C1_8 C2_8 110.2(5) . . ?
C4_8 C1_8 C3_8 111.7(5) . . ?
F1_8 C2_8 C1_8 107.9(6) . . ?
F2_8 C2_8 F1_8 101.6(6) . . ?
F2_8 C2_8 C1_8 111.4(5) . . ?
F3_8 C2_8 F1_8 106.6(7) . . ?
F3_8 C2_8 F2_8 112.7(6) . . ?
F3_8 C2_8 C1_8 115.4(7) . . ?
F4_8 C3_8 C1_8 111.7(5) . . ?
F5_8 C3_8 F4_8 107.5(5) . . ?
F5_8 C3_8 F6_8 98.8(6) . . ?
F5_8 C3_8 C1_8 117.3(6) . . ?
F6_8 C3_8 F4_8 107.2(6) . . ?
F6_8 C3_8 C1_8 113.3(5) . . ?
F7_8 C4_8 F9_8 108.4(6) . . ?
F7_8 C4_8 C1_8 114.0(6) . . ?
F8_8 C4_8 F7_8 102.6(5) . . ?
F8_8 C4_8 F9_8 104.3(6) . . ?
F8_8 C4_8 C1_8 116.3(6) . . ?
F9_8 C4_8 C1_8 110.3(5) . . ?
C1_9 O1_9 Al2 164.3(14) . . ?
O1_9 C1_9 C2_9 106.0(14) . . ?
O1_9 C1_9 C3_9 108.6(13) . . ?
O1_9 C1_9 C4_9 116.2(14) . . ?
C3_9 C1_9 C2_9 108.2(12) . . ?
C3_9 C1_9 C4_9 107.5(12) . . ?
C4_9 C1_9 C2_9 110.1(12) . . ?
F1_9 C2_9 C1_9 105.9(12) . . ?
F1_9 C2_9 F3_9 116.9(14) . . ?
F2_9 C2_9 C1_9 111.5(12) . . ?
F2_9 C2_9 F1_9 107.1(12) . . ?
F2_9 C2_9 F3_9 101.0(12) . . ?
F3_9 C2_9 C1_9 114.3(14) . . ?
F4_9 C3_9 C1_9 112.7(11) . . ?
F4_9 C3_9 F5_9 106.6(12) . . ?
F4_9 C3_9 F6_9 104.0(11) . . ?
F5_9 C3_9 C1_9 113.6(13) . . ?
F5_9 C3_9 F6_9 106.2(13) . . ?
F6_9 C3_9 C1_9 113.0(13) . . ?
F7_9 C4_9 C1_9 111.0(13) . . ?
F7_9 C4_9 F8_9 105.0(13) . . ?
F7_9 C4_9 F9_9 107.1(13) . . ?
F8_9 C4_9 C1_9 110.1(13) . . ?
F9_9 C4_9 C1_9 109.7(12) . . ?
F9_9 C4_9 F8_9 113.8(15) . . ?
C1_10 O1_10 Al1 156.0(15) . . ?
O1_10 C1_10 C2_10 109.9(16) . . ?
O1_10 C1_10 C3_10 112.1(17) . . ?
O1_10 C1_10 C4_10 105.9(17) . . ?
C2_10 C1_10 C3_10 110.2(15) . . ?
C2_10 C1_10 C4_10 110.8(16) . . ?
C4_10 C1_10 C3_10 107.8(16) . . ?
F1_10 C2_10 C1_10 117.2(19) . . ?
F2_10 C2_10 C1_10 106.9(17) . . ?
F2_10 C2_10 F1_10 108.7(18) . . ?
F2_10 C2_10 F3_10 112.5(19) . . ?
F3_10 C2_10 C1_10 109.9(19) . . ?
F3_10 C2_10 F1_10 101.9(17) . . ?
F4_10 C3_10 C1_10 106.6(17) . . ?
F5_10 C3_10 C1_10 105(2) . . ?
F5_10 C3_10 F4_10 116(2) . . ?
F6_10 C3_10 C1_10 111(2) . . ?
F6_10 C3_10 F4_10 107.2(17) . . ?
F6_10 C3_10 F5_10 110.6(19) . . ?
F7_10 C4_10 C1_10 108.2(19) . . ?
F8_10 C4_10 C1_10 111.1(19) . . ?
F8_10 C4_10 F7_10 114.6(19) . . ?
F8_10 C4_10 F9_10 107.1(17) . . ?
F9_10 C4_10 C1_10 107.8(17) . . ?
F9_10 C4_10 F7_10 107.8(18) . . ?
C1_11 O1_11 Al1 156.1(13) . . ?
O1_11 C1_11 C2_11 107.1(15) . . ?
O1_11 C1_11 C3_11 107.4(14) . . ?
O1_11 C1_11 C4_11 112.8(14) . . ?
C2_11 C1_11 C3_11 110.8(13) . . ?
C4_11 C1_11 C2_11 106.6(13) . . ?
C4_11 C1_11 C3_11 112.1(13) . . ?
F1_11 C2_11 C1_11 107.2(13) . . ?
F2_11 C2_11 C1_11 106.6(15) . . ?
F2_11 C2_11 F1_11 113.5(14) . . ?
F3_11 C2_11 C1_11 109.2(15) . . ?
F3_11 C2_11 F1_11 114.9(15) . . ?
F3_11 C2_11 F2_11 105.2(14) . . ?
F4_11 C3_11 C1_11 106.5(12) . . ?
F5_11 C3_11 C1_11 100.6(13) . . ?
F5_11 C3_11 F4_11 118.7(16) . . ?
F6_11 C3_11 C1_11 110.7(15) . . ?
F6_11 C3_11 F4_11 103.4(13) . . ?
F6_11 C3_11 F5_11 116.6(17) . . ?
F7_11 C4_11 C1_11 106.5(12) . . ?
F7_11 C4_11 F9_11 113.6(14) . . ?
F8_11 C4_11 C1_11 111.4(15) . . ?
F8_11 C4_11 F7_11 111.7(15) . . ?
F8_11 C4_11 F9_11 103.5(13) . . ?
F9_11 C4_11 C1_11 110.3(13) . . ?
C1_12 O1_12 Al2 152.2(12) . . ?
O1_12 C1_12 C2_12 111.5(14) . . ?
O1_12 C1_12 C3_12 112.1(14) . . ?
O1_12 C1_12 C4_12 115.6(15) . . ?
C2_12 C1_12 C4_12 99.0(13) . . ?
C3_12 C1_12 C2_12 111.8(14) . . ?
C3_12 C1_12 C4_12 106.0(14) . . ?
F1_12 C2_12 C1_12 105.3(12) . . ?
F2_12 C2_12 C1_12 111.4(14) . . ?
F2_12 C2_12 F1_12 104.6(13) . . ?
F3_12 C2_12 C1_12 110.5(14) . . ?
F3_12 C2_12 F1_12 118.6(14) . . ?
F3_12 C2_12 F2_12 106.3(13) . . ?
F4_12 C3_12 C1_12 110.0(14) . . ?
F4_12 C3_12 F5_12 111.3(13) . . ?
F4_12 C3_12 F6_12 100.1(12) . . ?
F5_12 C3_12 C1_12 108.6(16) . . ?
F6_12 C3_12 C1_12 106.4(15) . . ?
F6_12 C3_12 F5_12 119.9(16) . . ?
F7_12 C4_12 C1_12 108.5(16) . . ?
F7_12 C4_12 F8_12 117.8(16) . . ?
F8_12 C4_12 C1_12 103.0(14) . . ?
F9_12 C4_12 C1_12 102.5(14) . . ?
F9_12 C4_12 F7_12 120.6(17) . . ?
F9_12 C4_12 F8_12 102.0(13) . . ?
C1_13 O1_13 Al2 155.8(11) . . ?
O1_13 C1_13 C2_13 112.2(13) . . ?
O1_13 C1_13 C3_13 109.8(12) . . ?
O1_13 C1_13 C4_13 110.6(12) . . ?
C2_13 C1_13 C3_13 107.1(12) . . ?
C4_13 C1_13 C2_13 106.1(12) . . ?
C4_13 C1_13 C3_13 111.0(13) . . ?
F1_13 C2_13 C1_13 110.4(12) . . ?
F2_13 C2_13 C1_13 112.6(12) . . ?
F2_13 C2_13 F1_13 110.6(11) . . ?
F2_13 C2_13 F3_13 105.5(11) . . ?
F3_13 C2_13 C1_13 108.0(11) . . ?
F3_13 C2_13 F1_13 109.6(12) . . ?
F4_13 C3_13 C1_13 108.8(12) . . ?
F5_13 C3_13 C1_13 105.0(13) . . ?
F5_13 C3_13 F4_13 115.0(14) . . ?
F6_13 C3_13 C1_13 114.2(13) . . ?
F6_13 C3_13 F4_13 105.6(12) . . ?
F6_13 C3_13 F5_13 108.5(13) . . ?
F7_13 C4_13 C1_13 111.9(11) . . ?
F7_13 C4_13 F8_13 107.4(12) . . ?
F7_13 C4_13 F9_13 103.6(12) . . ?
F8_13 C4_13 C1_13 113.1(11) . . ?
F9_13 C4_13 C1_13 117.3(12) . . ?
F9_13 C4_13 F8_13 102.4(11) . . ?
C1_15 O1_15 Al1 157.7(16) . . ?
O1_15 C1_15 C2_15 119.5(14) . . ?
O1_15 C1_15 C3_15 105.4(14) . . ?
O1_15 C1_15 C4_15 103.2(13) . . ?
C2_15 C1_15 C3_15 103.1(13) . . ?
C2_15 C1_15 C4_15 111.5(13) . . ?
C4_15 C1_15 C3_15 114.5(14) . . ?
F1_15 C2_15 C1_15 109.2(15) . . ?
F1_15 C2_15 F2_15 103.9(15) . . ?
F2_15 C2_15 C1_15 107.5(14) . . ?
F3_15 C2_15 C1_15 125.6(14) . . ?
F3_15 C2_15 F1_15 105.8(15) . . ?
F3_15 C2_15 F2_15 102.7(12) . . ?
F4_15 C3_15 C1_15 103.9(17) . . ?
F4_15 C3_15 F5_15 116.4(18) . . ?
F5_15 C3_15 C1_15 110.1(15) . . ?
F6_15 C3_15 C1_15 112.5(17) . . ?
F6_15 C3_15 F4_15 112.4(17) . . ?
F6_15 C3_15 F5_15 101.9(15) . . ?
F7_15 C4_15 C1_15 105.0(13) . . ?
F7_15 C4_15 F9_15 120.9(15) . . ?
F8_15 C4_15 C1_15 106.6(14) . . ?
F8_15 C4_15 F7_15 108.2(13) . . ?
F8_15 C4_15 F9_15 105.6(14) . . ?
F9_15 C4_15 C1_15 109.8(15) . . ?
C1_14 O1_14 Al2 157.5(13) . . ?
O1_14 C1_14 C2_14 109.8(14) . . ?
O1_14 C1_14 C3_14 112.8(14) . . ?
O1_14 C1_14 C4_14 105.2(14) . . ?
C2_14 C1_14 C3_14 109.7(13) . . ?
C2_14 C1_14 C4_14 108.3(13) . . ?
C3_14 C1_14 C4_14 110.9(13) . . ?
F1_14 C2_14 C1_14 102.0(13) . . ?
F2_14 C2_14 C1_14 110.9(14) . . ?
F2_14 C2_14 F1_14 113.6(15) . . ?
F2_14 C2_14 F3_14 109.8(16) . . ?
F3_14 C2_14 C1_14 105.8(15) . . ?
F3_14 C2_14 F1_14 114.3(16) . . ?
F4_14 C3_14 C1_14 107.9(14) . . ?
F4_14 C3_14 F5_14 117.7(16) . . ?
F4_14 C3_14 F6_14 105.5(14) . . ?
F5_14 C3_14 C1_14 103.5(15) . . ?
F6_14 C3_14 C1_14 112.5(14) . . ?
F6_14 C3_14 F5_14 109.9(16) . . ?
F7_14 C4_14 C1_14 111.3(14) . . ?
F8_14 C4_14 C1_14 110.4(14) . . ?
F8_14 C4_14 F7_14 108.7(14) . . ?
F9_14 C4_14 C1_14 106.4(15) . . ?
F9_14 C4_14 F7_14 105.7(13) . . ?
F9_14 C4_14 F8_14 114.3(15) . . ?
C1_16 O1_16 Al1 167(3) . . ?
O1_16 C1_16 C2_16 106.6(18) . . ?
O1_16 C1_16 C3_16 110.4(18) . . ?
O1_16 C1_16 C4_16 105.6(18) . . ?
C2_16 C1_16 C4_16 112.4(17) . . ?
C3_16 C1_16 C2_16 115.8(17) . . ?
C3_16 C1_16 C4_16 105.7(15) . . ?
F1_16 C2_16 C1_16 102.2(19) . . ?
F1_16 C2_16 F3_16 107(2) . . ?
F2_16 C2_16 C1_16 125(2) . . ?
F2_16 C2_16 F1_16 103.2(19) . . ?
F2_16 C2_16 F3_16 104.9(19) . . ?
F3_16 C2_16 C1_16 113(2) . . ?
F4_16 C3_16 C1_16 107.4(17) . . ?
F5_16 C3_16 C1_16 117.1(17) . . ?
F5_16 C3_16 F4_16 99.4(16) . . ?
F5_16 C3_16 F6_16 111.2(18) . . ?
F6_16 C3_16 C1_16 115.9(18) . . ?
F6_16 C3_16 F4_16 103.3(16) . . ?
F7_16 C4_16 C1_16 111(2) . . ?
F8_16 C4_16 C1_16 109(2) . . ?
F8_16 C4_16 F7_16 105.1(19) . . ?
F9_16 C4_16 C1_16 106(2) . . ?
F9_16 C4_16 F7_16 111(2) . . ?
F9_16 C4_16 F8_16 113(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_s17msh108
_database_code_depnum_ccdc_archive 'CCDC 1853499'
_audit_update_record             
;
2018-07-04 deposited with the CCDC.
2018-08-15 downloaded from the CCDC.
;
_audit_creation_date             2017-10-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C53 H68 Mg N2 P, Al C16 F36 O4'
_chemical_formula_sum            'C69 H68 Al F36 Mg N2 O4 P'
_chemical_formula_weight         1755.51
_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 0.0181 0.0091 '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'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.5387(2)
_cell_length_b                   35.7529(6)
_cell_length_c                   16.0778(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.266(2)
_cell_angle_gamma                90
_cell_volume                     7632.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14842
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.3520
_cell_measurement_theta_min      3.7410
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.753
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86028
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       tabloid
_exptl_crystal_F_000             3568
_exptl_crystal_size_max          0.164
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.081
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            54773
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.181
_diffrn_reflns_theta_min         3.063
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11722
_reflns_number_total             15127
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.513
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1544
_refine_ls_number_reflns         15127
_refine_ls_number_restraints     3635
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0692
_refine_ls_restrained_S_all      1.214
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1044P)²+8.0528P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1857
_refine_ls_wR_factor_ref         0.2017
_refine_special_details          
;
This structure contains one cation and one anion in the asymmetric unit.  
The hydrogen atoms attached to C34 in the former were located, and 
refined subject to being equidistant from the parent atom. 
The anion exhibited extensive 65:35 disorder of all atomic positions 
with the exception of the  aluminium centre. This disorder was 
treated using the excellent DSR (Disordered Structure Refinement) 
routine made available by Daniel Kratzert et al., which 
was implemented via Olex-2.

;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O1_5-C1_5
 O1_6-C1_6
 O1_7-C1_7
 O1_8-C1_8
 1.35 with sigma of 0.02
 C1_5-C2_5 \\sim C1_5-C3_5 \\sim C1_5-C4_5
 C1_6-C2_6 \\sim C1_6-C3_6 \\sim C1_6-C4_6
 C1_7-C2_7 \\sim C1_7-C3_7 \\sim C1_7-C4_7
 C1_8-C2_8 \\sim C1_8-C3_8 \\sim C1_8-C4_8
 with sigma of 0.02
 F1_5-C2_5 \\sim F2_5-C2_5 \\sim F3_5-C2_5 \\sim F4_5-C3_5 \\sim F5_5-C3_5
\\sim F6_5-C3_5 \\sim F7_5-
 C4_5 \\sim F8_5-C4_5 \\sim F9_5-C4_5
 F1_6-C2_6 \\sim F2_6-C2_6 \\sim F3_6-C2_6 \\sim F4_6-C3_6 \\sim F5_6-C3_6
\\sim F6_6-C3_6 \\sim F7_6-
 C4_6 \\sim F8_6-C4_6 \\sim F9_6-C4_6
 F1_7-C2_7 \\sim F2_7-C2_7 \\sim F3_7-C2_7 \\sim F4_7-C3_7 \\sim F5_7-C3_7
\\sim F6_7-C3_7 \\sim F7_7-
 C4_7 \\sim F8_7-C4_7 \\sim F9_7-C4_7
 F1_8-C2_8 \\sim F2_8-C2_8 \\sim F3_8-C2_8 \\sim F4_8-C3_8 \\sim F5_8-C3_8
\\sim F6_8-C3_8 \\sim F7_8-
 C4_8 \\sim F8_8-C4_8 \\sim F9_8-C4_8
 with sigma of 0.02
 C2_5-C3_5 \\sim C3_5-C4_5 \\sim C2_5-C4_5
 C2_6-C3_6 \\sim C3_6-C4_6 \\sim C2_6-C4_6
 C2_7-C3_7 \\sim C3_7-C4_7 \\sim C2_7-C4_7
 C2_8-C3_8 \\sim C3_8-C4_8 \\sim C2_8-C4_8
 with sigma of 0.02
 O1_5-C2_5 \\sim O1_5-C3_5 \\sim O1_5-C4_5
 O1_6-C2_6 \\sim O1_6-C3_6 \\sim O1_6-C4_6
 O1_7-C2_7 \\sim O1_7-C3_7 \\sim O1_7-C4_7
 O1_8-C2_8 \\sim O1_8-C3_8 \\sim O1_8-C4_8
 with sigma of 0.02
 F1_5-F2_5 \\sim F2_5-F3_5 \\sim F3_5-F1_5 \\sim F4_5-F5_5 \\sim F5_5-F6_5
\\sim F6_5-F4_5 \\sim F7_5-
 F8_5 \\sim F8_5-F9_5 \\sim F9_5-F7_5
 F1_6-F2_6 \\sim F2_6-F3_6 \\sim F3_6-F1_6 \\sim F4_6-F5_6 \\sim F5_6-F6_6
\\sim F6_6-F4_6 \\sim F7_6-
 F8_6 \\sim F8_6-F9_6 \\sim F9_6-F7_6
 F1_7-F2_7 \\sim F2_7-F3_7 \\sim F3_7-F1_7 \\sim F4_7-F5_7 \\sim F5_7-F6_7
\\sim F6_7-F4_7 \\sim F7_7-
 F8_7 \\sim F8_7-F9_7 \\sim F9_7-F7_7
 F1_8-F2_8 \\sim F2_8-F3_8 \\sim F3_8-F1_8 \\sim F4_8-F5_8 \\sim F5_8-F6_8
\\sim F6_8-F4_8 \\sim F7_8-
 F8_8 \\sim F8_8-F9_8 \\sim F9_8-F7_8
 with sigma of 0.02
 F1_5-C1_5 \\sim F2_5-C1_5 \\sim F3_5-C1_5 \\sim F4_5-C1_5 \\sim F5_5-C1_5
\\sim F6_5-C1_5 \\sim F7_5-
 C1_5 \\sim F8_5-C1_5 \\sim F9_5-C1_5
 F1_6-C1_6 \\sim F2_6-C1_6 \\sim F3_6-C1_6 \\sim F4_6-C1_6 \\sim F5_6-C1_6
\\sim F6_6-C1_6 \\sim F7_6-
 C1_6 \\sim F8_6-C1_6 \\sim F9_6-C1_6
 F1_7-C1_7 \\sim F2_7-C1_7 \\sim F3_7-C1_7 \\sim F4_7-C1_7 \\sim F5_7-C1_7
\\sim F6_7-C1_7 \\sim F7_7-
 C1_7 \\sim F8_7-C1_7 \\sim F9_7-C1_7
 F1_8-C1_8 \\sim F2_8-C1_8 \\sim F3_8-C1_8 \\sim F4_8-C1_8 \\sim F5_8-C1_8
\\sim F6_8-C1_8 \\sim F7_8-
 C1_8 \\sim F8_8-C1_8 \\sim F9_8-C1_8
 with sigma of 0.1
 C34-H34A \\sim C34-H34C \\sim C34-H34B
 with sigma of 0.005
 Al1-O1_2 \\sim Al1-O1_6 \\sim Al1-O1_1 \\sim Al1-O1_5 \\sim Al1-O1_3 \\sim
Al1-O1_8 \\sim Al1-O1_7 ~
 Al1-O1_4
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
O1_5 \\sim C1_5 \\sim C2_5 \\sim F1_5 \\sim F2_5 \\sim F3_5 \\sim C3_5 \\sim
F4_5 \\sim F5_5 \\sim F6_5 \\sim C4_5 \\sim F7_5 \\sim F8_5 \\sim F9_5 \\sim
O1_6 \\sim C1_6 \\sim C2_6 \\sim F1_6 \\sim F2_6 \\sim F3_6 \\sim C3_6 \\sim
F4_6 \\sim F5_6 \\sim F6_6 \\sim C4_6 \\sim F7_6 \\sim F8_6 \\sim F9_6 \\sim
O1_7 \\sim C1_7 \\sim C2_7 \\sim F1_7 \\sim F2_7 \\sim F3_7 \\sim C3_7 \\sim
F4_7 \\sim F5_7 \\sim F6_7 \\sim C4_7 \\sim F7_7 \\sim F8_7 \\sim F9_7 \\sim
O1_8 \\sim C1_8 \\sim C2_8 \\sim F1_8 \\sim F2_8 \\sim F3_8 \\sim C3_8 \\sim
F4_8 \\sim F5_8 \\sim F6_8 \\sim C4_8 \\sim F7_8 \\sim F8_8 \\sim F9_8: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08
O1_1 \\sim C1_1 \\sim C2_1 \\sim F1_1 \\sim F2_1 \\sim F3_1 \\sim C3_1 \\sim
F4_1 \\sim F5_1 \\sim F6_1 \\sim C4_1 \\sim F7_1 \\sim F8_1 \\sim F9_1: within
2A with sigma of 0.03 and sigma for terminal atoms of 0.01
O1_2 \\sim C1_2 \\sim C2_2 \\sim F1_2 \\sim F2_2 \\sim F3_2 \\sim C3_2 \\sim
F4_2 \\sim F5_2 \\sim F6_2 \\sim C4_2 \\sim F7_2 \\sim F8_2 \\sim F9_2: within
2A with sigma of 0.03 and sigma for terminal atoms of 0.01
O1_3 \\sim C1_3 \\sim C2_3 \\sim F1_3 \\sim F2_3 \\sim F3_3 \\sim C3_3 \\sim
F4_3 \\sim F5_3 \\sim F6_3 \\sim C4_3 \\sim F7_3 \\sim F8_3 \\sim F9_3: within
2A with sigma of 0.03 and sigma for terminal atoms of 0.01
O1_4 \\sim C1_4 \\sim C2_4 \\sim F1_4 \\sim F2_4 \\sim F3_4 \\sim C3_4 \\sim
F4_4 \\sim F5_4 \\sim F6_4 \\sim C4_4 \\sim F7_4 \\sim F8_4 \\sim F9_4: within
2A with sigma of 0.03 and sigma for terminal atoms of 0.01
Uanis(O1_5) = Uanis(O1_1)
Uanis(O1_4) = Uanis(O1_7)
4. Rigid body (RIGU) restrains
 O1_5, C1_5, C2_5, F1_5, F2_5, F3_5, C3_5, F4_5, F5_5, F6_5, C4_5, F7_5, F8_5,
 F9_5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1_6, C1_6, C2_6, F1_6, F2_6, F3_6, C3_6, F4_6, F5_6, F6_6, C4_6, F7_6, F8_6,
 F9_6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1_7, C1_7, C2_7, F1_7, F2_7, F3_7, C3_7, F4_7, F5_7, F6_7, C4_7, F7_7, F8_7,
 F9_7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1_8, C1_8, C2_8, F1_8, F2_8, F3_8, C3_8, F4_8, F5_8, F6_8, C4_8, F7_8, F8_8,
 F9_8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1_1, C1_1, C2_1, F1_1, F2_1, F3_1, C3_1, F4_1, F5_1, F6_1, C4_1, F7_1, F8_1,
 F9_1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1_2, C1_2, C2_2, F1_2, F2_2, F3_2, C3_2, F4_2, F5_2, F6_2, C4_2, F7_2, F8_2,
 F9_2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1_3, C1_3, C2_3, F1_3, F2_3, F3_3, C3_3, F4_3, F5_3, F6_3, C4_3, F7_3, F8_3,
 F9_3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1_4, C1_4, C2_4, F1_4, F2_4, F3_4, C3_4, F4_4, F5_4, F6_4, C4_4, F7_4, F8_4,
 F9_4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: O1(0.65) C1(0.65) C2(0.65) F1(0.65) F2(0.65) F3(0.65) C3(0.65)
 F4(0.65) F5(0.65) F6(0.65) C4(0.65) F7(0.65) F8(0.65) F9(0.65) O1(0.65)
 C1(0.65) C2(0.65) F1(0.65) F2(0.65) F3(0.65) C3(0.65) F4(0.65) F5(0.65)
 F6(0.65) C4(0.65) F7(0.65) F8(0.65) F9(0.65) O1(0.65) C1(0.65) C2(0.65)
 F1(0.65) F2(0.65) F3(0.65) C3(0.65) F4(0.65) F5(0.65) F6(0.65) C4(0.65)
 F7(0.65) F8(0.65) F9(0.65) O1(0.65) C1(0.65) C2(0.65) F1(0.65) F2(0.65)
 F3(0.65) C3(0.65) F4(0.65) F5(0.65) F6(0.65) C4(0.65) F7(0.65) F8(0.65)
 F9(0.65) O1(0.35) C1(0.35) C2(0.35) F1(0.35) F2(0.35) F3(0.35) C3(0.35)
 F4(0.35) F5(0.35) F6(0.35) C4(0.35) F7(0.35) F8(0.35) F9(0.35) O1(0.35)
 C1(0.35) C2(0.35) F1(0.35) F2(0.35) F3(0.35) C3(0.35) F4(0.35) F5(0.35)
 F6(0.35) C4(0.35) F7(0.35) F8(0.35) F9(0.35) O1(0.35) C1(0.35) C2(0.35)
 F1(0.35) F2(0.35) F3(0.35) C3(0.35) F4(0.35) F5(0.35) F6(0.35) C4(0.35)
 F7(0.35) F8(0.35) F9(0.35) O1(0.35) C1(0.35) C2(0.35) F1(0.35) F2(0.35)
 F3(0.35) C3(0.35) F4(0.35) F5(0.35) F6(0.35) C4(0.35) F7(0.35) F8(0.35)
 F9(0.35)
6.a Ternary CH refined with riding coordinates:
 C18(H18), C21(H21), C30(H30), C33(H33)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C14(H14), C15(H15), C16(H16), C26(H26), C27(H27), C28(H28), C37(H37),
 C38(H38), C39(H39), C40(H40), C41(H41), C43(H43), C44(H44), C45(H45), C46(H46),
  C47(H47), C49(H49), C50(H50), C52(H52), C53(H53), C54(H54)
6.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C),
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C), C35(H35A,H35B,H35C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
P1 P 0.17107(5) 0.07214(2) 0.50720(5) 0.03212(16) Uani 1 1 d . . . . .
Mg1 Mg 0.29409(7) 0.13022(2) 0.49932(6) 0.0328(2) Uani 1 1 d . . . . .
N1 N 0.28120(17) 0.18369(6) 0.52974(15) 0.0324(5) Uani 1 1 d . . . . .
N2 N 0.41576(16) 0.13474(6) 0.44803(14) 0.0277(4) Uani 1 1 d . . . . .
C1 C 0.3542(2) 0.20843(8) 0.52540(18) 0.0332(6) Uani 1 1 d . . . . .
C2 C 0.4393(2) 0.19858(8) 0.49281(19) 0.0339(6) Uani 1 1 d . . . . .
H2 H 0.4873 0.2182 0.4975 0.041 Uiso 1 1 calc R . . . .
C3 C 0.4700(2) 0.16631(7) 0.45476(17) 0.0295(5) Uani 1 1 d . . . . .
C4 C 0.3584(3) 0.25032(8) 0.5571(2) 0.0437(7) Uani 1 1 d . . . . .
C5 C 0.2708(3) 0.26410(10) 0.5970(3) 0.0625(11) Uani 1 1 d . . . . .
H5A H 0.2097 0.2659 0.5531 0.094 Uiso 1 1 calc GR . . . .
H5B H 0.2873 0.2888 0.6226 0.094 Uiso 1 1 calc GR . . . .
H5C H 0.2596 0.2464 0.6408 0.094 Uiso 1 1 calc GR . . . .
C6 C 0.3667(3) 0.27696(9) 0.4838(3) 0.0577(9) Uani 1 1 d . . . . .
H6A H 0.4274 0.2710 0.4618 0.087 Uiso 1 1 calc GR . . . .
H6B H 0.3707 0.3028 0.5044 0.087 Uiso 1 1 calc GR . . . .
H6C H 0.3073 0.2741 0.4384 0.087 Uiso 1 1 calc GR . . . .
C7 C 0.4545(3) 0.25458(11) 0.6265(3) 0.0549(9) Uani 1 1 d . . . . .
H7A H 0.4500 0.2381 0.6742 0.082 Uiso 1 1 calc GR . . . .
H7B H 0.4608 0.2806 0.6462 0.082 Uiso 1 1 calc GR . . . .
H7C H 0.5137 0.2478 0.6030 0.082 Uiso 1 1 calc GR . . . .
C8 C 0.5687(2) 0.17266(8) 0.41997(19) 0.0364(6) Uani 1 1 d . . . . .
C9 C 0.5431(3) 0.20070(10) 0.3467(2) 0.0516(8) Uani 1 1 d . . . . .
H9A H 0.4925 0.1898 0.3012 0.077 Uiso 1 1 calc GR . . . .
H9B H 0.6041 0.2065 0.3249 0.077 Uiso 1 1 calc GR . . . .
H9C H 0.5164 0.2237 0.3671 0.077 Uiso 1 1 calc GR . . . .
C10 C 0.6508(2) 0.18906(10) 0.4910(2) 0.0473(8) Uani 1 1 d . . . . .
H10A H 0.6285 0.2134 0.5088 0.071 Uiso 1 1 calc GR . . . .
H10B H 0.7134 0.1923 0.4699 0.071 Uiso 1 1 calc GR . . . .
H10C H 0.6626 0.1719 0.5396 0.071 Uiso 1 1 calc GR . . . .
C11 C 0.6176(2) 0.13845(9) 0.3862(2) 0.0438(7) Uani 1 1 d . . . . .
H11A H 0.6325 0.1195 0.4309 0.066 Uiso 1 1 calc GR . . . .
H11B H 0.6802 0.1461 0.3691 0.066 Uiso 1 1 calc GR . . . .
H11C H 0.5712 0.1280 0.3372 0.066 Uiso 1 1 calc GR . . . .
C12 C 0.1844(2) 0.19342(8) 0.5464(2) 0.0393(7) Uani 1 1 d . . . . .
C13 C 0.1136(2) 0.21169(9) 0.4832(2) 0.0474(8) Uani 1 1 d . . . . .
C14 C 0.0200(3) 0.22047(11) 0.5016(3) 0.0642(11) Uani 1 1 d . . . . .
H14 H -0.0283 0.2333 0.4606 0.077 Uiso 1 1 calc R . . . .
C15 C -0.0035(3) 0.21093(13) 0.5777(3) 0.0711(13) Uani 1 1 d . . . . .
H15 H -0.0666 0.2183 0.5899 0.085 Uiso 1 1 calc R . . . .
C16 C 0.0629(3) 0.19082(13) 0.6372(3) 0.0635(11) Uani 1 1 d . . . . .
H16 H 0.0439 0.1836 0.6887 0.076 Uiso 1 1 calc R . . . .
C17 C 0.1577(3) 0.18095(10) 0.6225(2) 0.0493(8) Uani 1 1 d . . . . .
C18 C 0.1390(3) 0.22101(10) 0.3980(3) 0.0533(9) Uani 1 1 d . . . . .
H18 H 0.2124 0.2272 0.4084 0.064 Uiso 1 1 calc R . . . .
C19 C 0.0831(5) 0.25446(15) 0.3525(4) 0.0910(17) Uani 1 1 d . . . . .
H19A H 0.0117 0.2482 0.3342 0.136 Uiso 1 1 calc GR . . . .
H19B H 0.1119 0.2608 0.3029 0.136 Uiso 1 1 calc GR . . . .
H19C H 0.0899 0.2759 0.3912 0.136 Uiso 1 1 calc GR . . . .
C20 C 0.1236(4) 0.18694(13) 0.3399(3) 0.0700(12) Uani 1 1 d . . . . .
H20A H 0.1659 0.1663 0.3667 0.105 Uiso 1 1 calc GR . . . .
H20B H 0.1423 0.1932 0.2857 0.105 Uiso 1 1 calc GR . . . .
H20C H 0.0527 0.1793 0.3300 0.105 Uiso 1 1 calc GR . . . .
C21 C 0.2301(3) 0.15742(12) 0.6860(2) 0.0552(9) Uani 1 1 d . . . . .
H21 H 0.2614 0.1388 0.6525 0.066 Uiso 1 1 calc R . . . .
C22 C 0.1789(4) 0.13528(15) 0.7462(3) 0.0750(13) Uani 1 1 d . . . . .
H22A H 0.1526 0.1525 0.7840 0.113 Uiso 1 1 calc GR . . . .
H22B H 0.2278 0.1183 0.7800 0.113 Uiso 1 1 calc GR . . . .
H22C H 0.1233 0.1207 0.7134 0.113 Uiso 1 1 calc GR . . . .
C23 C 0.3150(4) 0.18030(16) 0.7367(3) 0.0766(13) Uani 1 1 d . . . . .
H23A H 0.3515 0.1931 0.6979 0.115 Uiso 1 1 calc GR . . . .
H23B H 0.3613 0.1638 0.7743 0.115 Uiso 1 1 calc GR . . . .
H23C H 0.2873 0.1989 0.7706 0.115 Uiso 1 1 calc GR . . . .
C24 C 0.44073(19) 0.10075(7) 0.40873(17) 0.0283(5) Uani 1 1 d . . . . .
C25 C 0.4022(2) 0.09394(8) 0.32295(18) 0.0331(6) Uani 1 1 d . . . . .
C26 C 0.4228(2) 0.05962(8) 0.28861(19) 0.0371(6) Uani 1 1 d . . . . .
H26 H 0.3980 0.0548 0.2302 0.045 Uiso 1 1 calc R . . . .
C27 C 0.4786(2) 0.03276(8) 0.3380(2) 0.0361(6) Uani 1 1 d . . . . .
H27 H 0.4915 0.0095 0.3138 0.043 Uiso 1 1 calc R . . . .
C28 C 0.5159(2) 0.03966(8) 0.42291(19) 0.0338(6) Uani 1 1 d . . . . .
H28 H 0.5544 0.0209 0.4565 0.041 Uiso 1 1 calc R . . . .
C29 C 0.49835(19) 0.07348(7) 0.46026(17) 0.0287(5) Uani 1 1 d . . . . .
C30 C 0.3401(3) 0.12281(9) 0.26581(19) 0.0421(7) Uani 1 1 d . . . . .
H30 H 0.3462 0.1472 0.2966 0.051 Uiso 1 1 calc R . . . .
C31 C 0.2287(3) 0.11152(11) 0.2467(3) 0.0567(9) Uani 1 1 d . . . . .
H31A H 0.2206 0.0882 0.2140 0.085 Uiso 1 1 calc GR . . . .
H31B H 0.1889 0.1313 0.2138 0.085 Uiso 1 1 calc GR . . . .
H31C H 0.2053 0.1078 0.3001 0.085 Uiso 1 1 calc GR . . . .
C32 C 0.3772(4) 0.12831(12) 0.1828(2) 0.0642(11) Uani 1 1 d . . . . .
H32A H 0.4484 0.1355 0.1952 0.096 Uiso 1 1 calc GR . . . .
H32B H 0.3376 0.1480 0.1494 0.096 Uiso 1 1 calc GR . . . .
H32C H 0.3694 0.1049 0.1505 0.096 Uiso 1 1 calc GR . . . .
C33 C 0.5439(2) 0.08200(8) 0.55257(18) 0.0320(6) Uani 1 1 d . . . . .
H33 H 0.5657 0.1088 0.5562 0.038 Uiso 1 1 calc R . . . .
C34 C 0.4676(2) 0.07685(11) 0.6100(2) 0.0453(7) Uani 1 1 d D . . . .
C35 C 0.6363(2) 0.05789(9) 0.5866(2) 0.0409(7) Uani 1 1 d . . . . .
H35A H 0.6153 0.0319 0.5915 0.061 Uiso 1 1 calc GR . . . .
H35B H 0.6693 0.0671 0.6425 0.061 Uiso 1 1 calc GR . . . .
H35C H 0.6835 0.0592 0.5476 0.061 Uiso 1 1 calc GR . . . .
C36 C 0.0503(2) 0.08669(8) 0.52990(19) 0.0341(6) Uani 1 1 d . . . . .
C37 C 0.0016(2) 0.11670(9) 0.4845(2) 0.0423(7) Uani 1 1 d . . . . .
H37 H 0.0323 0.1293 0.4441 0.051 Uiso 1 1 calc R . . . .
C38 C -0.0915(2) 0.12816(10) 0.4983(3) 0.0492(8) Uani 1 1 d . . . . .
H38 H -0.1250 0.1486 0.4670 0.059 Uiso 1 1 calc R . . . .
C39 C -0.1360(2) 0.10997(10) 0.5572(2) 0.0476(8) Uani 1 1 d . . . . .
H39 H -0.1996 0.1181 0.5668 0.057 Uiso 1 1 calc R . . . .
C40 C -0.0881(2) 0.07989(11) 0.6025(2) 0.0475(8) Uani 1 1 d . . . . .
H40 H -0.1190 0.0674 0.6430 0.057 Uiso 1 1 calc R . . . .
C41 C 0.0051(2) 0.06799(9) 0.5887(2) 0.0409(7) Uani 1 1 d . . . . .
H41 H 0.0378 0.0472 0.6192 0.049 Uiso 1 1 calc R . . . .
C42 C 0.1399(2) 0.04748(8) 0.40642(19) 0.0345(6) Uani 1 1 d . . . . .
C43 C 0.0416(2) 0.04381(10) 0.3611(2) 0.0435(7) Uani 1 1 d . . . . .
H43 H -0.0126 0.0543 0.3830 0.052 Uiso 1 1 calc R . . . .
C44 C 0.0226(3) 0.02513(11) 0.2848(2) 0.0530(8) Uani 1 1 d . . . . .
H44 H -0.0446 0.0227 0.2542 0.064 Uiso 1 1 calc R . . . .
C45 C 0.1017(3) 0.00983(10) 0.2526(2) 0.0492(8) Uani 1 1 d . . . . .
H45 H 0.0886 -0.0027 0.1995 0.059 Uiso 1 1 calc R . . . .
C46 C 0.1990(3) 0.01286(9) 0.2975(2) 0.0444(7) Uani 1 1 d . . . . .
H46 H 0.2526 0.0018 0.2759 0.053 Uiso 1 1 calc R . . . .
C47 C 0.2189(2) 0.03186(9) 0.3738(2) 0.0392(6) Uani 1 1 d . . . . .
H47 H 0.2863 0.0343 0.4040 0.047 Uiso 1 1 calc R . . . .
C48 C 0.2142(2) 0.03550(9) 0.58475(19) 0.0361(6) Uani 1 1 d . . . . .
C49 C 0.2007(2) -0.00249(9) 0.5641(2) 0.0423(7) Uani 1 1 d . . . . .
H49 H 0.1716 -0.0097 0.5078 0.051 Uiso 1 1 calc R . . . .
C50 C 0.2300(3) -0.02956(11) 0.6261(2) 0.0510(8) Uani 1 1 d . . . . .
H50 H 0.2218 -0.0553 0.6118 0.061 Uiso 1 1 calc R . . . .
C52 C 0.2840(3) 0.01812(13) 0.7288(2) 0.0565(9) Uani 1 1 d . . . . .
H52 H 0.3122 0.0251 0.7855 0.068 Uiso 1 1 calc R . . . .
C53 C 0.2562(3) 0.04534(10) 0.6677(2) 0.0462(7) Uani 1 1 d . . . . .
H53 H 0.2660 0.0710 0.6825 0.055 Uiso 1 1 calc R . . . .
Al1 Al 0.79407(6) 0.12131(2) 0.96826(5) 0.03042(18) Uani 1 1 d D . . . .
C54 C 0.2709(3) -0.01915(12) 0.7079(3) 0.0579(10) Uani 1 1 d . . . . .
H54 H 0.2902 -0.0377 0.7501 0.069 Uiso 1 1 calc R . . . .
H34A H 0.498(3) 0.0792(10) 0.6712(15) 0.045(10) Uiso 1 1 d D . . . .
H34B H 0.419(3) 0.0981(9) 0.603(3) 0.063(12) Uiso 1 1 d D . . . .
H34C H 0.433(4) 0.0523(9) 0.600(3) 0.082(16) Uiso 1 1 d D . . . .
O1_1 O 0.9162(2) 0.10733(15) 0.9847(2) 0.0404(9) Uani 0.65 1 d D U P A 1
C1_1 C 0.9941(5) 0.0987(2) 0.9496(4) 0.0424(14) Uani 0.65 1 d . U P A 1
C2_1 C 1.0751(7) 0.1300(3) 0.9725(6) 0.0648(18) Uani 0.65 1 d . U P A 1
F1_1 F 1.0335(3) 0.16331(11) 0.9563(3) 0.0705(10) Uani 0.65 1 d . U P A 1
F2_1 F 1.1154(3) 0.12882(16) 1.0555(2) 0.0829(13) Uani 0.65 1 d . U P A 1
F3_1 F 1.1501(3) 0.12576(18) 0.9307(3) 0.0888(14) Uani 0.65 1 d . U P A 1
C3_1 C 1.0375(6) 0.0615(2) 0.9907(4) 0.0720(15) Uani 0.65 1 d . U P A 1
F4_1 F 1.0377(4) 0.06054(15) 1.0720(3) 0.0757(13) Uani 0.65 1 d . U P A 1
F5_1 F 1.1306(4) 0.05481(17) 0.9798(3) 0.1085(17) Uani 0.65 1 d . U P A 1
F6_1 F 0.9786(5) 0.03292(12) 0.9563(3) 0.0906(14) Uani 0.65 1 d . U P A 1
C4_1 C 0.9668(5) 0.09419(17) 0.8520(4) 0.0454(11) Uani 0.65 1 d . U P A 1
F7_1 F 1.0356(5) 0.07394(17) 0.8215(4) 0.0643(13) Uani 0.65 1 d . U P A 1
F8_1 F 0.8787(2) 0.07711(10) 0.8289(2) 0.0539(7) Uani 0.65 1 d . U P A 1
F9_1 F 0.9603(2) 0.12695(9) 0.81361(18) 0.0491(7) Uani 0.65 1 d . U P A 1
O1_2 O 0.7663(3) 0.13940(11) 1.0604(2) 0.0395(8) Uani 0.65 1 d D U P A 1
C1_2 C 0.8028(7) 0.1579(3) 1.1334(6) 0.0489(17) Uani 0.65 1 d . U P A 1
C2_2 C 0.8557(13) 0.1305(4) 1.2004(7) 0.103(2) Uani 0.65 1 d . U P A 1
F1_2 F 0.8846(7) 0.10092(19) 1.1816(4) 0.118(2) Uani 0.65 1 d . U P A 1
F2_2 F 0.7483(6) 0.11545(17) 1.2258(3) 0.131(2) Uani 0.65 1 d . U P A 1
F3_2 F 0.8903(5) 0.14366(16) 1.2749(3) 0.0927(15) Uani 0.65 1 d . U P A 1
C3_2 C 0.8810(8) 0.1876(3) 1.1233(5) 0.0818(17) Uani 0.65 1 d . U P A 1
F4_2 F 0.9058(4) 0.21020(14) 1.1870(3) 0.0741(12) Uani 0.65 1 d . U P A 1
F5_2 F 0.8849(4) 0.19790(13) 1.0533(2) 0.0874(14) Uani 0.65 1 d . U P A 1
F6_2 F 0.9788(4) 0.1633(2) 1.1368(4) 0.1170(18) Uani 0.65 1 d . U P A 1
C4_2 C 0.7167(8) 0.1791(3) 1.1588(6) 0.0922(18) Uani 0.65 1 d . U P A 1
F7_2 F 0.6324(5) 0.1652(2) 1.1395(5) 0.114(2) Uani 0.65 1 d . U P A 1
F8_2 F 0.7365(4) 0.19168(14) 1.2378(3) 0.0919(14) Uani 0.65 1 d . U P A 1
F9_2 F 0.7082(6) 0.21226(16) 1.1073(4) 0.1095(17) Uani 0.65 1 d . U P A 1
O1_3 O 0.7042(2) 0.08712(8) 0.9335(2) 0.0363(7) Uani 0.65 1 d D U P A 1
C1_3 C 0.5867(6) 0.04228(19) 0.8727(4) 0.0673(14) Uani 0.65 1 d . U P A 1
C2_3 C 0.7230(7) 0.0251(2) 0.9947(6) 0.0826(17) Uani 0.65 1 d . U P A 1
F1_3 F 0.5531(4) 0.00744(11) 0.8804(3) 0.0811(12) Uani 0.65 1 d . U P A 1
F2_3 F 0.6350(3) 0.04228(11) 0.8088(2) 0.0628(9) Uani 0.65 1 d . U P A 1
F3_3 F 0.5023(3) 0.06641(13) 0.8483(3) 0.0797(12) Uani 0.65 1 d . U P A 1
C3_3 C 0.5824(6) 0.0690(2) 1.0161(5) 0.0745(15) Uani 0.65 1 d . U P A 1
F4_3 F 0.7958(3) 0.04008(13) 1.0529(3) 0.0856(13) Uani 0.65 1 d . U P A 1
F5_3 F 0.7650(6) 0.0088(2) 0.9356(6) 0.105(2) Uani 0.65 1 d . U P A 1
F6_3 F 0.6734(4) 0.00122(14) 1.0380(4) 0.0980(16) Uani 0.65 1 d . U P A 1
C4_3 C 0.6524(7) 0.0573(2) 0.9543(5) 0.0428(15) Uani 0.65 1 d . U P A 1
F7_3 F 0.5058(4) 0.04546(13) 1.0126(4) 0.0905(14) Uani 0.65 1 d . U P A 1
F8_3 F 0.5444(4) 0.10178(15) 0.9970(4) 0.0720(13) Uani 0.65 1 d . U P A 1
F9_3 F 0.6393(4) 0.07036(14) 1.0967(2) 0.0872(13) Uani 0.65 1 d . U P A 1
O1_4 O 0.7766(2) 0.15427(10) 0.8873(2) 0.0345(7) Uani 0.65 1 d D U P A 1
C1_4 C 0.7074(5) 0.17438(18) 0.8292(4) 0.0372(12) Uani 0.65 1 d . U P A 1
C2_4 C 0.6266(6) 0.1924(2) 0.8742(4) 0.0633(13) Uani 0.65 1 d . U P A 1
F1_4 F 0.5498(3) 0.20720(11) 0.8189(2) 0.0638(9) Uani 0.65 1 d . U P A 1
F2_4 F 0.6682(5) 0.2205(2) 0.9223(4) 0.0966(18) Uani 0.65 1 d . U P A 1
F3_4 F 0.6042(4) 0.16846(12) 0.6897(3) 0.0678(11) Uani 0.65 1 d . U P A 1
C3_4 C 0.7629(6) 0.2069(2) 0.7976(6) 0.0871(18) Uani 0.65 1 d . U P A 1
F4_4 F 0.7065(5) 0.12438(15) 0.7349(3) 0.1067(18) Uani 0.65 1 d . U P A 1
F5_4 F 0.5798(4) 0.13025(13) 0.7844(3) 0.0911(14) Uani 0.65 1 d . U P A 1
F6_4 F 0.8337(4) 0.22125(18) 0.8471(5) 0.126(2) Uani 0.65 1 d . U P A 1
C4_4 C 0.6544(7) 0.14952(19) 0.7563(5) 0.0665(15) Uani 0.65 1 d . U P A 1
F7_4 F 0.8182(5) 0.1909(2) 0.7380(5) 0.120(2) Uani 0.65 1 d . U P A 1
F8_4 F 0.5963(3) 0.17021(15) 0.9253(3) 0.0886(13) Uani 0.65 1 d . U P A 1
F9_4 F 0.7056(3) 0.23114(12) 0.7500(3) 0.0918(15) Uani 0.65 1 d . U P A 1
O1_5 O 0.9109(4) 0.1067(3) 0.9528(5) 0.0404(9) Uani 0.35 1 d D U P A 2
C1_5 C 1.0123(8) 0.0966(3) 0.9735(6) 0.038(2) Uani 0.35 1 d D U P A 2
C2_5 C 1.0445(6) 0.0728(2) 0.9043(5) 0.052(2) Uani 0.35 1 d D U P A 2
F1_5 F 1.0149(5) 0.03731(17) 0.9097(5) 0.0671(17) Uani 0.35 1 d D U P A 2
F2_5 F 1.1458(4) 0.0715(2) 0.9119(5) 0.0720(19) Uani 0.35 1 d D U P A 2
F3_5 F 1.0083(7) 0.0857(3) 0.8278(6) 0.064(3) Uani 0.35 1 d D U P A 2
C3_5 C 1.0772(8) 0.1327(3) 0.9886(7) 0.047(3) Uani 0.35 1 d D U P A 2
F4_5 F 1.0396(5) 0.15764(19) 1.0352(5) 0.0701(18) Uani 0.35 1 d D U P A 2
F5_5 F 1.0859(6) 0.1491(2) 0.9181(4) 0.0707(18) Uani 0.35 1 d D U P A 2
F6_5 F 1.1715(5) 0.1262(2) 1.0311(5) 0.0676(17) Uani 0.35 1 d D U P A 2
C4_5 C 1.0307(8) 0.0738(3) 1.0580(6) 0.052(3) Uani 0.35 1 d D U P A 2
F7_5 F 1.0300(5) 0.09529(18) 1.1250(3) 0.0576(14) Uani 0.35 1 d D U P A 2
F8_5 F 1.1183(5) 0.0558(2) 1.0727(4) 0.0679(17) Uani 0.35 1 d D U P A 2
F9_5 F 0.9596(5) 0.04857(18) 1.0571(4) 0.0640(16) Uani 0.35 1 d D U P A 2
O1_6 O 0.8210(6) 0.1431(2) 1.0659(3) 0.0461(17) Uani 0.35 1 d D U P A 2
C1_6 C 0.7961(10) 0.1534(3) 1.1401(9) 0.043(3) Uani 0.35 1 d D U P A 2
C2_6 C 0.6788(7) 0.1520(3) 1.1297(6) 0.073(3) Uani 0.35 1 d D U P A 2
F1_6 F 0.6453(6) 0.1174(2) 1.1364(6) 0.092(2) Uani 0.35 1 d D U P A 2
F2_6 F 0.6454(8) 0.1722(3) 1.1876(6) 0.100(3) Uani 0.35 1 d D U P A 2
F3_6 F 0.6365(6) 0.1653(3) 1.0549(5) 0.092(3) Uani 0.35 1 d D U P A 2
C3_6 C 0.8358(8) 0.1927(2) 1.1647(6) 0.071(3) Uani 0.35 1 d D U P A 2
F4_6 F 0.9316(6) 0.1966(3) 1.1589(7) 0.080(2) Uani 0.35 1 d D U P A 2
F5_6 F 0.7871(6) 0.21906(18) 1.1109(5) 0.075(2) Uani 0.35 1 d D U P A 2
F6_6 F 0.8339(8) 0.1995(3) 1.2464(5) 0.101(3) Uani 0.35 1 d D U P A 2
C4_6 C 0.8392(7) 0.1247(3) 1.2104(6) 0.043(2) Uani 0.35 1 d D U P A 2
F7_6 F 0.9371(5) 0.1308(2) 1.2370(6) 0.080(2) Uani 0.35 1 d D U P A 2
F8_6 F 0.7948(7) 0.1244(3) 1.2761(5) 0.090(3) Uani 0.35 1 d D U P A 2
F9_6 F 0.8325(6) 0.0897(2) 1.1802(5) 0.0579(17) Uani 0.35 1 d D U P A 2
O1_7 O 0.7403(5) 0.14707(19) 0.8825(4) 0.0345(7) Uani 0.35 1 d D U P A 2
C1_7 C 0.7395(8) 0.1747(3) 0.8337(7) 0.042(2) Uani 0.35 1 d D U P A 2
C2_7 C 0.8077(7) 0.1657(3) 0.7681(6) 0.076(3) Uani 0.35 1 d D U P A 2
F1_7 F 0.9042(5) 0.1686(3) 0.8023(5) 0.088(2) Uani 0.35 1 d D U P A 2
F2_7 F 0.7840(10) 0.1861(4) 0.7010(6) 0.119(4) Uani 0.35 1 d D U P A 2
F3_7 F 0.7888(9) 0.1313(3) 0.7414(6) 0.103(3) Uani 0.35 1 d D U P A 2
C3_7 C 0.6296(7) 0.1812(3) 0.7879(6) 0.068(2) Uani 0.35 1 d D U P A 2
F4_7 F 0.5689(6) 0.1783(3) 0.8430(5) 0.101(3) Uani 0.35 1 d D U P A 2
F5_7 F 0.6001(8) 0.1549(3) 0.7292(6) 0.082(2) Uani 0.35 1 d D U P A 2
F6_7 F 0.6187(7) 0.2141(2) 0.7518(6) 0.108(3) Uani 0.35 1 d D U P A 2
C4_7 C 0.7809(8) 0.2105(2) 0.8848(6) 0.076(3) Uani 0.35 1 d D U P A 2
F7_7 F 0.7168(7) 0.2243(3) 0.9277(8) 0.102(3) Uani 0.35 1 d D U P A 2
F8_7 F 0.7955(9) 0.2380(2) 0.8378(6) 0.114(4) Uani 0.35 1 d D U P A 2
F9_7 F 0.8639(5) 0.20265(19) 0.9403(5) 0.076(2) Uani 0.35 1 d D U P A 2
O1_8 O 0.7265(5) 0.08233(14) 0.9849(5) 0.0470(15) Uani 0.35 1 d D U P A 2
C1_8 C 0.6643(11) 0.0551(4) 0.9513(9) 0.052(3) Uani 0.35 1 d D U P A 2
C2_8 C 0.5572(7) 0.0699(3) 0.9163(7) 0.085(3) Uani 0.35 1 d D U P A 2
F1_8 F 0.5623(7) 0.0858(3) 0.8396(5) 0.099(3) Uani 0.35 1 d D U P A 2
F2_8 F 0.4913(7) 0.0423(3) 0.9025(8) 0.120(3) Uani 0.35 1 d D U P A 2
F3_8 F 0.5260(9) 0.0952(3) 0.9619(6) 0.093(3) Uani 0.35 1 d D U P A 2
C3_8 C 0.6621(8) 0.0256(3) 1.0214(7) 0.085(3) Uani 0.35 1 d D U P A 2
F4_8 F 0.7518(7) 0.0186(3) 1.0670(5) 0.089(2) Uani 0.35 1 d D U P A 2
F5_8 F 0.5991(7) 0.0374(3) 1.0692(6) 0.105(3) Uani 0.35 1 d D U P A 2
F6_8 F 0.6298(10) -0.0076(2) 0.9850(7) 0.118(4) Uani 0.35 1 d D U P A 2
C4_8 C 0.7059(9) 0.0361(3) 0.8775(6) 0.083(3) Uani 0.35 1 d D U P A 2
F7_8 F 0.7795(10) 0.0136(4) 0.9091(8) 0.098(4) Uani 0.35 1 d D U P A 2
F8_8 F 0.6381(8) 0.0173(3) 0.8251(6) 0.104(3) Uani 0.35 1 d D U P A 2
F9_8 F 0.7429(6) 0.0611(2) 0.8299(4) 0.0723(19) Uani 0.35 1 d D U P A 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
P1 Mg1 2.6805(12) . ?
P1 C36 1.819(3) . ?
P1 C42 1.820(3) . ?
P1 C48 1.824(3) . ?
Mg1 N1 1.989(2) . ?
Mg1 N2 1.988(2) . ?
N1 C1 1.338(4) . ?
N1 C12 1.431(4) . ?
N2 C3 1.340(4) . ?
N2 C24 1.440(3) . ?
C1 C2 1.400(4) . ?
C1 C4 1.579(4) . ?
C2 C3 1.406(4) . ?
C3 C8 1.563(4) . ?
C4 C5 1.536(5) . ?
C4 C6 1.536(5) . ?
C4 C7 1.547(5) . ?
C8 C9 1.535(4) . ?
C8 C10 1.546(4) . ?
C8 C11 1.539(4) . ?
C12 C13 1.413(5) . ?
C12 C17 1.415(5) . ?
C13 C14 1.393(5) . ?
C13 C18 1.512(6) . ?
C14 C15 1.367(7) . ?
C15 C16 1.380(7) . ?
C16 C17 1.394(5) . ?
C17 C21 1.523(6) . ?
C18 C19 1.524(5) . ?
C18 C20 1.525(6) . ?
C21 C22 1.517(5) . ?
C21 C23 1.513(6) . ?
C24 C25 1.397(4) . ?
C24 C29 1.412(4) . ?
C25 C26 1.396(4) . ?
C25 C30 1.521(4) . ?
C26 C27 1.374(4) . ?
C27 C28 1.382(4) . ?
C28 C29 1.391(4) . ?
C29 C33 1.522(4) . ?
C30 C31 1.534(5) . ?
C30 C32 1.528(5) . ?
C33 C34 1.525(4) . ?
C33 C35 1.530(4) . ?
C36 C37 1.389(4) . ?
C36 C41 1.393(4) . ?
C37 C38 1.384(5) . ?
C38 C39 1.381(5) . ?
C39 C40 1.386(5) . ?
C40 C41 1.390(4) . ?
C42 C43 1.394(4) . ?
C42 C47 1.397(4) . ?
C43 C44 1.376(5) . ?
C44 C45 1.390(5) . ?
C45 C46 1.377(5) . ?
C46 C47 1.382(5) . ?
C48 C49 1.401(5) . ?
C48 C53 1.389(5) . ?
C49 C50 1.390(5) . ?
C50 C54 1.375(6) . ?
C52 C53 1.382(5) . ?
C52 C54 1.378(6) . ?
Al1 O1_1 1.697(3) . ?
Al1 O1_2 1.724(3) . ?
Al1 O1_3 1.739(3) . ?
Al1 O1_4 1.737(3) . ?
Al1 O1_5 1.730(4) . ?
Al1 O1_6 1.726(4) . ?
Al1 O1_7 1.699(4) . ?
Al1 O1_8 1.716(3) . ?
O1_1 C1_1 1.326(8) . ?
C1_1 C2_1 1.561(11) . ?
C1_1 C3_1 1.547(9) . ?
C1_1 C4_1 1.549(9) . ?
C2_1 F1_1 1.322(12) . ?
C2_1 F2_1 1.341(10) . ?
C2_1 F3_1 1.331(10) . ?
C3_1 F4_1 1.307(8) . ?
C3_1 F5_1 1.328(8) . ?
C3_1 F6_1 1.347(10) . ?
C4_1 F7_1 1.346(7) . ?
C4_1 F8_1 1.326(7) . ?
C4_1 F9_1 1.318(7) . ?
O1_2 C1_2 1.355(9) . ?
C1_2 C2_2 1.527(15) . ?
C1_2 C3_2 1.530(11) . ?
C1_2 C4_2 1.512(14) . ?
C2_2 F1_2 1.187(14) . ?
C2_2 F2_2 1.674(17) . ?
C2_2 F3_2 1.287(12) . ?
C3_2 F4_2 1.296(8) . ?
C3_2 F5_2 1.195(9) . ?
C3_2 F6_2 1.564(13) . ?
C4_2 F7_2 1.228(11) . ?
C4_2 F8_2 1.324(9) . ?
C4_2 F9_2 1.438(12) . ?
O1_3 C4_3 1.354(8) . ?
C1_3 F1_3 1.340(7) . ?
C1_3 F2_3 1.322(8) . ?
C1_3 F3_3 1.425(9) . ?
C1_3 C4_3 1.531(11) . ?
C2_3 F4_3 1.331(9) . ?
C2_3 F5_3 1.333(13) . ?
C2_3 F6_3 1.358(9) . ?
C2_3 C4_3 1.555(11) . ?
C3_3 C4_3 1.558(11) . ?
C3_3 F7_3 1.328(8) . ?
C3_3 F8_3 1.294(10) . ?
C3_3 F9_3 1.373(9) . ?
O1_4 C1_4 1.387(7) . ?
C1_4 C2_4 1.564(10) . ?
C1_4 C3_4 1.524(9) . ?
C1_4 C4_4 1.534(9) . ?
C2_4 F1_4 1.339(7) . ?
C2_4 F2_4 1.325(10) . ?
C2_4 F8_4 1.265(9) . ?
F3_4 C4_4 1.334(8) . ?
C3_4 F6_4 1.232(10) . ?
C3_4 F7_4 1.444(13) . ?
C3_4 F9_4 1.307(8) . ?
F4_4 C4_4 1.232(9) . ?
F5_4 C4_4 1.370(10) . ?
O1_5 C1_5 1.395(11) . ?
C1_5 C2_5 1.531(11) . ?
C1_5 C3_5 1.552(12) . ?
C1_5 C4_5 1.562(11) . ?
C2_5 F1_5 1.338(9) . ?
C2_5 F2_5 1.354(9) . ?
C2_5 F3_5 1.316(10) . ?
C3_5 F4_5 1.329(11) . ?
C3_5 F5_5 1.303(11) . ?
C3_5 F6_5 1.345(11) . ?
C4_5 F7_5 1.325(10) . ?
C4_5 F8_5 1.330(10) . ?
C4_5 F9_5 1.317(10) . ?
O1_6 C1_6 1.353(14) . ?
C1_6 C2_6 1.565(13) . ?
C1_6 C3_6 1.530(12) . ?
C1_6 C4_6 1.553(12) . ?
C2_6 F1_6 1.328(11) . ?
C2_6 F2_6 1.326(10) . ?
C2_6 F3_6 1.315(10) . ?
C3_6 F4_6 1.325(11) . ?
C3_6 F5_6 1.360(10) . ?
C3_6 F6_6 1.342(10) . ?
C4_6 F7_6 1.329(10) . ?
C4_6 F8_6 1.314(10) . ?
C4_6 F9_6 1.338(10) . ?
O1_7 C1_7 1.261(13) . ?
C1_7 C2_7 1.564(12) . ?
C1_7 C3_7 1.543(11) . ?
C1_7 C4_7 1.562(11) . ?
C2_7 F1_7 1.320(10) . ?
C2_7 F2_7 1.291(11) . ?
C2_7 F3_7 1.310(11) . ?
C3_7 F4_7 1.326(10) . ?
C3_7 F5_7 1.338(10) . ?
C3_7 F6_7 1.307(10) . ?
C4_7 F7_7 1.306(11) . ?
C4_7 F8_7 1.280(10) . ?
C4_7 F9_7 1.322(10) . ?
O1_8 C1_8 1.331(16) . ?
C1_8 C2_8 1.541(13) . ?
C1_8 C3_8 1.549(13) . ?
C1_8 C4_8 1.566(13) . ?
C2_8 F1_8 1.371(11) . ?
C2_8 F2_8 1.320(10) . ?
C2_8 F3_8 1.289(11) . ?
C3_8 F4_8 1.314(11) . ?
C3_8 F5_8 1.323(11) . ?
C3_8 F6_8 1.356(11) . ?
C4_8 F7_8 1.303(12) . ?
C4_8 F8_8 1.303(10) . ?
C4_8 F9_8 1.335(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C36 P1 Mg1 112.27(10) . . ?
C36 P1 C42 104.83(13) . . ?
C36 P1 C48 104.37(13) . . ?
C42 P1 Mg1 111.80(10) . . ?
C42 P1 C48 104.36(14) . . ?
C48 P1 Mg1 118.04(10) . . ?
N1 Mg1 P1 130.37(8) . . ?
N2 Mg1 P1 130.96(7) . . ?
N2 Mg1 N1 98.25(10) . . ?
C1 N1 Mg1 121.40(19) . . ?
C1 N1 C12 124.2(2) . . ?
C12 N1 Mg1 114.02(18) . . ?
C3 N2 Mg1 121.38(18) . . ?
C3 N2 C24 125.1(2) . . ?
C24 N2 Mg1 113.46(16) . . ?
N1 C1 C2 121.6(2) . . ?
N1 C1 C4 126.2(3) . . ?
C2 C1 C4 112.2(3) . . ?
C1 C2 C3 134.7(3) . . ?
N2 C3 C2 121.5(2) . . ?
N2 C3 C8 126.0(2) . . ?
C2 C3 C8 112.5(2) . . ?
C5 C4 C1 117.2(3) . . ?
C5 C4 C6 107.4(3) . . ?
C5 C4 C7 106.0(3) . . ?
C6 C4 C1 110.1(3) . . ?
C6 C4 C7 108.4(3) . . ?
C7 C4 C1 107.3(3) . . ?
C9 C8 C3 106.8(2) . . ?
C9 C8 C10 110.0(3) . . ?
C9 C8 C11 107.3(3) . . ?
C10 C8 C3 109.4(2) . . ?
C11 C8 C3 117.9(2) . . ?
C11 C8 C10 105.4(3) . . ?
C13 C12 N1 119.7(3) . . ?
C13 C12 C17 121.1(3) . . ?
C17 C12 N1 118.9(3) . . ?
C12 C13 C18 120.7(3) . . ?
C14 C13 C12 117.9(4) . . ?
C14 C13 C18 121.3(4) . . ?
C15 C14 C13 121.0(4) . . ?
C14 C15 C16 121.1(4) . . ?
C15 C16 C17 120.8(4) . . ?
C12 C17 C21 121.0(3) . . ?
C16 C17 C12 117.8(4) . . ?
C16 C17 C21 121.3(4) . . ?
C13 C18 C19 115.4(4) . . ?
C13 C18 C20 110.5(3) . . ?
C19 C18 C20 109.7(4) . . ?
C22 C21 C17 113.7(4) . . ?
C23 C21 C17 112.6(4) . . ?
C23 C21 C22 109.4(4) . . ?
C25 C24 N2 120.4(2) . . ?
C25 C24 C29 121.1(2) . . ?
C29 C24 N2 118.4(2) . . ?
C24 C25 C30 122.2(3) . . ?
C26 C25 C24 118.6(3) . . ?
C26 C25 C30 119.2(3) . . ?
C27 C26 C25 121.0(3) . . ?
C26 C27 C28 120.0(3) . . ?
C27 C28 C29 121.4(3) . . ?
C24 C29 C33 120.4(2) . . ?
C28 C29 C24 117.9(3) . . ?
C28 C29 C33 121.6(2) . . ?
C25 C30 C31 110.4(3) . . ?
C25 C30 C32 112.2(3) . . ?
C32 C30 C31 109.7(3) . . ?
C29 C33 C34 111.9(2) . . ?
C29 C33 C35 112.5(2) . . ?
C34 C33 C35 108.6(2) . . ?
C37 C36 P1 117.9(2) . . ?
C37 C36 C41 120.0(3) . . ?
C41 C36 P1 122.0(2) . . ?
C38 C37 C36 119.9(3) . . ?
C39 C38 C37 120.2(3) . . ?
C38 C39 C40 120.3(3) . . ?
C39 C40 C41 119.9(3) . . ?
C40 C41 C36 119.7(3) . . ?
C43 C42 P1 122.9(2) . . ?
C43 C42 C47 119.3(3) . . ?
C47 C42 P1 117.8(2) . . ?
C44 C43 C42 120.3(3) . . ?
C43 C44 C45 120.0(3) . . ?
C46 C45 C44 120.1(3) . . ?
C45 C46 C47 120.3(3) . . ?
C46 C47 C42 119.9(3) . . ?
C49 C48 P1 121.7(2) . . ?
C53 C48 P1 119.4(3) . . ?
C53 C48 C49 118.9(3) . . ?
C50 C49 C48 120.0(3) . . ?
C54 C50 C49 120.1(4) . . ?
C54 C52 C53 120.2(4) . . ?
C52 C53 C48 120.5(4) . . ?
O1_1 Al1 O1_2 110.26(19) . . ?
O1_1 Al1 O1_3 116.3(2) . . ?
O1_1 Al1 O1_4 107.6(2) . . ?
O1_2 Al1 O1_3 106.48(19) . . ?
O1_2 Al1 O1_4 111.6(2) . . ?
O1_4 Al1 O1_3 104.57(17) . . ?
O1_6 Al1 O1_5 103.3(4) . . ?
O1_7 Al1 O1_5 107.8(4) . . ?
O1_7 Al1 O1_6 118.3(4) . . ?
O1_7 Al1 O1_8 114.2(3) . . ?
O1_8 Al1 O1_5 107.9(5) . . ?
O1_8 Al1 O1_6 104.4(4) . . ?
C50 C54 C52 120.3(3) . . ?
C1_1 O1_1 Al1 146.5(4) . . ?
O1_1 C1_1 C2_1 108.2(6) . . ?
O1_1 C1_1 C3_1 106.7(6) . . ?
O1_1 C1_1 C4_1 113.8(5) . . ?
C3_1 C1_1 C2_1 108.9(7) . . ?
C3_1 C1_1 C4_1 109.9(6) . . ?
C4_1 C1_1 C2_1 109.3(6) . . ?
F1_1 C2_1 C1_1 110.4(7) . . ?
F1_1 C2_1 F2_1 107.4(8) . . ?
F1_1 C2_1 F3_1 109.9(8) . . ?
F2_1 C2_1 C1_1 110.1(7) . . ?
F3_1 C2_1 C1_1 111.7(8) . . ?
F3_1 C2_1 F2_1 107.2(7) . . ?
F4_1 C3_1 C1_1 112.1(6) . . ?
F4_1 C3_1 F5_1 108.1(6) . . ?
F4_1 C3_1 F6_1 106.0(7) . . ?
F5_1 C3_1 C1_1 113.0(7) . . ?
F5_1 C3_1 F6_1 108.0(6) . . ?
F6_1 C3_1 C1_1 109.3(6) . . ?
F7_1 C4_1 C1_1 112.3(6) . . ?
F8_1 C4_1 C1_1 110.8(5) . . ?
F8_1 C4_1 F7_1 107.4(6) . . ?
F9_1 C4_1 C1_1 111.3(5) . . ?
F9_1 C4_1 F7_1 107.2(5) . . ?
F9_1 C4_1 F8_1 107.7(5) . . ?
C1_2 O1_2 Al1 145.5(5) . . ?
O1_2 C1_2 C2_2 109.9(8) . . ?
O1_2 C1_2 C3_2 112.9(7) . . ?
O1_2 C1_2 C4_2 107.9(7) . . ?
C2_2 C1_2 C3_2 106.4(9) . . ?
C4_2 C1_2 C2_2 114.3(9) . . ?
C4_2 C1_2 C3_2 105.4(8) . . ?
C1_2 C2_2 F2_2 93.9(10) . . ?
F1_2 C2_2 C1_2 121.6(10) . . ?
F1_2 C2_2 F2_2 97.0(10) . . ?
F1_2 C2_2 F3_2 119.0(13) . . ?
F3_2 C2_2 C1_2 117.2(11) . . ?
F3_2 C2_2 F2_2 93.8(9) . . ?
C1_2 C3_2 F6_2 100.6(8) . . ?
F4_2 C3_2 C1_2 115.3(7) . . ?
F4_2 C3_2 F6_2 98.9(7) . . ?
F5_2 C3_2 C1_2 118.2(7) . . ?
F5_2 C3_2 F4_2 120.0(8) . . ?
F5_2 C3_2 F6_2 96.3(7) . . ?
F7_2 C4_2 C1_2 117.2(8) . . ?
F7_2 C4_2 F8_2 112.6(8) . . ?
F7_2 C4_2 F9_2 102.9(9) . . ?
F8_2 C4_2 C1_2 114.0(9) . . ?
F8_2 C4_2 F9_2 104.5(7) . . ?
F9_2 C4_2 C1_2 103.7(7) . . ?
C4_3 O1_3 Al1 146.9(5) . . ?
F1_3 C1_3 F3_3 108.7(6) . . ?
F1_3 C1_3 C4_3 113.5(6) . . ?
F2_3 C1_3 F1_3 107.4(6) . . ?
F2_3 C1_3 F3_3 106.1(6) . . ?
F2_3 C1_3 C4_3 111.9(6) . . ?
F3_3 C1_3 C4_3 108.9(6) . . ?
F4_3 C2_3 F5_3 108.5(8) . . ?
F4_3 C2_3 F6_3 105.4(7) . . ?
F4_3 C2_3 C4_3 107.8(7) . . ?
F5_3 C2_3 F6_3 114.4(8) . . ?
F5_3 C2_3 C4_3 109.7(7) . . ?
F6_3 C2_3 C4_3 110.7(8) . . ?
F7_3 C3_3 C4_3 111.8(6) . . ?
F7_3 C3_3 F9_3 110.6(6) . . ?
F8_3 C3_3 C4_3 110.9(6) . . ?
F8_3 C3_3 F7_3 107.0(7) . . ?
F8_3 C3_3 F9_3 108.3(7) . . ?
F9_3 C3_3 C4_3 108.2(7) . . ?
O1_3 C4_3 C1_3 107.8(6) . . ?
O1_3 C4_3 C2_3 112.4(7) . . ?
O1_3 C4_3 C3_3 110.8(6) . . ?
C1_3 C4_3 C2_3 107.8(7) . . ?
C1_3 C4_3 C3_3 108.4(7) . . ?
C2_3 C4_3 C3_3 109.4(7) . . ?
C1_4 O1_4 Al1 146.3(4) . . ?
O1_4 C1_4 C2_4 110.0(5) . . ?
O1_4 C1_4 C3_4 108.0(5) . . ?
O1_4 C1_4 C4_4 111.6(5) . . ?
C3_4 C1_4 C2_4 106.1(6) . . ?
C3_4 C1_4 C4_4 112.0(7) . . ?
C4_4 C1_4 C2_4 109.0(6) . . ?
F1_4 C2_4 C1_4 112.2(6) . . ?
F2_4 C2_4 C1_4 109.0(7) . . ?
F2_4 C2_4 F1_4 105.9(6) . . ?
F8_4 C2_4 C1_4 112.8(5) . . ?
F8_4 C2_4 F1_4 111.8(7) . . ?
F8_4 C2_4 F2_4 104.5(7) . . ?
F6_4 C3_4 C1_4 118.3(7) . . ?
F6_4 C3_4 F7_4 99.0(8) . . ?
F6_4 C3_4 F9_4 113.5(7) . . ?
F7_4 C3_4 C1_4 105.8(7) . . ?
F9_4 C3_4 C1_4 115.2(6) . . ?
F9_4 C3_4 F7_4 101.5(7) . . ?
F3_4 C4_4 C1_4 114.1(6) . . ?
F3_4 C4_4 F5_4 103.1(7) . . ?
F4_4 C4_4 C1_4 115.3(7) . . ?
F4_4 C4_4 F3_4 112.1(6) . . ?
F4_4 C4_4 F5_4 103.0(7) . . ?
F5_4 C4_4 C1_4 107.7(6) . . ?
C1_5 O1_5 Al1 158.2(7) . . ?
O1_5 C1_5 C2_5 112.1(8) . . ?
O1_5 C1_5 C3_5 108.9(9) . . ?
O1_5 C1_5 C4_5 108.9(8) . . ?
C2_5 C1_5 C3_5 110.1(8) . . ?
C2_5 C1_5 C4_5 108.8(8) . . ?
C3_5 C1_5 C4_5 108.0(8) . . ?
F1_5 C2_5 C1_5 110.4(7) . . ?
F1_5 C2_5 F2_5 105.8(7) . . ?
F2_5 C2_5 C1_5 112.4(7) . . ?
F3_5 C2_5 C1_5 112.2(8) . . ?
F3_5 C2_5 F1_5 109.3(8) . . ?
F3_5 C2_5 F2_5 106.4(8) . . ?
F4_5 C3_5 C1_5 112.3(9) . . ?
F4_5 C3_5 F6_5 105.0(8) . . ?
F5_5 C3_5 C1_5 112.5(8) . . ?
F5_5 C3_5 F4_5 107.3(9) . . ?
F5_5 C3_5 F6_5 106.3(9) . . ?
F6_5 C3_5 C1_5 112.9(9) . . ?
F7_5 C4_5 C1_5 112.3(8) . . ?
F7_5 C4_5 F8_5 106.6(8) . . ?
F8_5 C4_5 C1_5 113.1(8) . . ?
F9_5 C4_5 C1_5 110.9(8) . . ?
F9_5 C4_5 F7_5 106.5(8) . . ?
F9_5 C4_5 F8_5 107.1(8) . . ?
C1_6 O1_6 Al1 151.7(8) . . ?
O1_6 C1_6 C2_6 108.6(10) . . ?
O1_6 C1_6 C3_6 110.0(9) . . ?
O1_6 C1_6 C4_6 109.8(9) . . ?
C3_6 C1_6 C2_6 110.8(9) . . ?
C3_6 C1_6 C4_6 110.9(9) . . ?
C4_6 C1_6 C2_6 106.7(9) . . ?
F1_6 C2_6 C1_6 112.0(8) . . ?
F2_6 C2_6 C1_6 112.7(9) . . ?
F2_6 C2_6 F1_6 106.3(9) . . ?
F3_6 C2_6 C1_6 109.8(9) . . ?
F3_6 C2_6 F1_6 108.5(9) . . ?
F3_6 C2_6 F2_6 107.4(8) . . ?
F4_6 C3_6 C1_6 112.2(9) . . ?
F4_6 C3_6 F5_6 104.1(8) . . ?
F4_6 C3_6 F6_6 104.8(9) . . ?
F5_6 C3_6 C1_6 111.8(8) . . ?
F6_6 C3_6 C1_6 110.3(9) . . ?
F6_6 C3_6 F5_6 113.4(8) . . ?
F7_6 C4_6 C1_6 109.6(8) . . ?
F7_6 C4_6 F9_6 105.3(8) . . ?
F8_6 C4_6 C1_6 115.1(9) . . ?
F8_6 C4_6 F7_6 109.0(9) . . ?
F8_6 C4_6 F9_6 106.0(8) . . ?
F9_6 C4_6 C1_6 111.4(9) . . ?
C1_7 O1_7 Al1 151.7(6) . . ?
O1_7 C1_7 C2_7 108.8(9) . . ?
O1_7 C1_7 C3_7 107.8(8) . . ?
O1_7 C1_7 C4_7 110.8(9) . . ?
C3_7 C1_7 C2_7 110.5(8) . . ?
C3_7 C1_7 C4_7 109.9(8) . . ?
C4_7 C1_7 C2_7 109.0(8) . . ?
F1_7 C2_7 C1_7 111.7(8) . . ?
F2_7 C2_7 C1_7 111.3(11) . . ?
F2_7 C2_7 F1_7 111.6(9) . . ?
F2_7 C2_7 F3_7 104.7(9) . . ?
F3_7 C2_7 C1_7 108.2(8) . . ?
F3_7 C2_7 F1_7 109.0(9) . . ?
F4_7 C3_7 C1_7 109.5(8) . . ?
F4_7 C3_7 F5_7 106.0(9) . . ?
F5_7 C3_7 C1_7 111.0(8) . . ?
F6_7 C3_7 C1_7 111.3(9) . . ?
F6_7 C3_7 F4_7 109.7(9) . . ?
F6_7 C3_7 F5_7 109.2(8) . . ?
F7_7 C4_7 C1_7 112.3(9) . . ?
F7_7 C4_7 F9_7 106.7(9) . . ?
F8_7 C4_7 C1_7 113.6(9) . . ?
F8_7 C4_7 F7_7 102.5(9) . . ?
F8_7 C4_7 F9_7 110.6(9) . . ?
F9_7 C4_7 C1_7 110.6(8) . . ?
C1_8 O1_8 Al1 147.6(8) . . ?
O1_8 C1_8 C2_8 112.0(10) . . ?
O1_8 C1_8 C3_8 107.6(10) . . ?
O1_8 C1_8 C4_8 109.4(10) . . ?
C2_8 C1_8 C3_8 110.4(10) . . ?
C2_8 C1_8 C4_8 108.9(10) . . ?
C3_8 C1_8 C4_8 108.4(10) . . ?
F1_8 C2_8 C1_8 105.2(9) . . ?
F2_8 C2_8 C1_8 111.2(10) . . ?
F2_8 C2_8 F1_8 108.1(9) . . ?
F3_8 C2_8 C1_8 115.0(10) . . ?
F3_8 C2_8 F1_8 107.4(10) . . ?
F3_8 C2_8 F2_8 109.6(10) . . ?
F4_8 C3_8 C1_8 112.8(10) . . ?
F4_8 C3_8 F5_8 111.5(9) . . ?
F4_8 C3_8 F6_8 105.0(9) . . ?
F5_8 C3_8 C1_8 108.2(9) . . ?
F5_8 C3_8 F6_8 109.8(9) . . ?
F6_8 C3_8 C1_8 109.4(10) . . ?
F7_8 C4_8 C1_8 109.5(10) . . ?
F7_8 C4_8 F9_8 107.1(10) . . ?
F8_8 C4_8 C1_8 113.6(10) . . ?
F8_8 C4_8 F7_8 108.8(10) . . ?
F8_8 C4_8 F9_8 105.6(9) . . ?
F9_8 C4_8 C1_8 112.0(9) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
#===end
####################################################################### 
# 
# 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_s18msh23
_database_code_depnum_ccdc_archive 'CCDC 1853498'
_audit_update_record             
;
2018-07-04 deposited with the CCDC.
2018-08-15 downloaded from the CCDC.
;
_audit_creation_date             2018-02-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C47 H56 Mg N2 P, Al C16 F36 O4'
_chemical_formula_sum            'C66.50 H60 Al F36 Mg N2 O4 P'
_chemical_formula_weight         1717.42
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'Colorless plate'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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                   10.8232(3)
_cell_length_b                   18.2376(6)
_cell_length_c                   19.4282(4)
_cell_angle_alpha                98.276(2)
_cell_angle_beta                 93.426(2)
_cell_angle_gamma                100.177(2)
_cell_volume                     3720.95(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13153
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      69.8410
_cell_measurement_theta_min      4.1580
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.785
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84166
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1738
_exptl_crystal_size_max          0.229
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.052
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            48476
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_min         3.119
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10665
_reflns_number_total             13135
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.719
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1512
_refine_ls_number_reflns         13135
_refine_ls_number_restraints     3101
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0904
_refine_ls_restrained_S_all      1.172
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1821P)²+2.8459P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2642
_refine_ls_wR_factor_ref         0.2780
_refine_special_details          
;
The asymmetric unit in this structure comprises one cationic magnesium complex, 
one one [Al{OC(CF3)3}4]- anion and a portion of disordered solvent proximate 
to a crystallographic inversion centre.
C29 in the cation was found to be disordered in a 65:35 ratio and, in the 
final least-squares, the distances of both associated fractional-occupancy 
carbons (from C27) were refined subject to being similar. The phenyl ring 
based on C42 exhibited disorder, in a similar ratio to C29. Both disordered 
rings were refined as rigid hexagons and with the inclusion of ADP restraints. 
P-C bond distances involving these C42/C42A were refined with a restraint of 
being similar.
All four of the -OC(CF3)3 groups in the anion were bedeviled by disorder, 
and each ultimately refined over 2 positions. The associated disorder ratios 
(per dendrite) were 55:45, 65:35, 65:35 and 75:25. Residual electron density 
maxima are is in this region, and are probably indicative of disorder above 
that which has been (or could realistically be) modelled. The FragmentDB plugin 
for Olex2, which is a GUI-specific implementation of the invaluable DSR 
refinement package by Kratzert et al.F-DB ref was invaluable in dealing with 
the [Al{OC(CF3)3}4]-  moiety in this structure.
The solvent was also disordered in this structure and there was evidence in the 
electron density of a portion of hexane overlaying with a toluene fragment. 
Ultimately, this region was treated using the solvent mask algorithm available 
on Olex2, after considering the data quality (from a plate-like crystal) and in 
preference to adding additional restraints to the existing model. Allowance for 
the presence of half of a molecule of toluene, per asymmetric unit, has been 
made in the formula as presented herein to account for solvent presence in 
the lattice.
While the final residuals and Goodness-of-fit for this structure are not the 
finest - but the model is unambiguous, and represents what can be achieved 
from a less than ideally shaped crystal using a modern diffractometer.

F-DB ref:    
Kratzert, D., Holstein, J.J. & Krossing, I. (2015). J. Appl. Cryst. 48, 933-938. 

;
_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
 O1_5-C1_5
 O1_6-C1_6
 O1_7-C1_7
 O1_8-C1_8
 1.35 with sigma of 0.02
 C3_3-C4_3 \\sim C2_3-C4_3 \\sim C1_3-C4_3
 with sigma of 0.005
 C1_5-C2_5 \\sim C1_5-C3_5 \\sim C1_5-C4_5
 C1_6-C2_6 \\sim C1_6-C3_6 \\sim C1_6-C4_6
 C1_7-C2_7 \\sim C1_7-C3_7 \\sim C1_7-C4_7
 C1_8-C2_8 \\sim C1_8-C3_8 \\sim C1_8-C4_8
 with sigma of 0.02
 F1_5-C2_5 \\sim F2_5-C2_5 \\sim F3_5-C2_5 \\sim F4_5-C3_5 \\sim F5_5-C3_5
\\sim F6_5-C3_5 \\sim F7_5-
 C4_5 \\sim F8_5-C4_5 \\sim F9_5-C4_5
 F1_6-C2_6 \\sim F2_6-C2_6 \\sim F3_6-C2_6 \\sim F4_6-C3_6 \\sim F5_6-C3_6
\\sim F6_6-C3_6 \\sim F7_6-
 C4_6 \\sim F8_6-C4_6 \\sim F9_6-C4_6
 F1_7-C2_7 \\sim F2_7-C2_7 \\sim F3_7-C2_7 \\sim F4_7-C3_7 \\sim F5_7-C3_7
\\sim F6_7-C3_7 \\sim F7_7-
 C4_7 \\sim F8_7-C4_7 \\sim F9_7-C4_7
 F1_8-C2_8 \\sim F2_8-C2_8 \\sim F3_8-C2_8 \\sim F4_8-C3_8 \\sim F5_8-C3_8
\\sim F6_8-C3_8 \\sim F7_8-
 C4_8 \\sim F8_8-C4_8 \\sim F9_8-C4_8
 with sigma of 0.02
 C2_5-C3_5 \\sim C3_5-C4_5 \\sim C2_5-C4_5
 C2_6-C3_6 \\sim C3_6-C4_6 \\sim C2_6-C4_6
 C2_7-C3_7 \\sim C3_7-C4_7 \\sim C2_7-C4_7
 C2_8-C3_8 \\sim C3_8-C4_8 \\sim C2_8-C4_8
 with sigma of 0.04
 O1_5-C2_5 \\sim O1_5-C3_5 \\sim O1_5-C4_5
 O1_6-C2_6 \\sim O1_6-C3_6 \\sim O1_6-C4_6
 O1_7-C2_7 \\sim O1_7-C3_7 \\sim O1_7-C4_7
 O1_8-C2_8 \\sim O1_8-C3_8 \\sim O1_8-C4_8
 with sigma of 0.04
 F1_5-F2_5 \\sim F2_5-F3_5 \\sim F3_5-F1_5 \\sim F4_5-F5_5 \\sim F5_5-F6_5
\\sim F6_5-F4_5 \\sim F7_5-
 F8_5 \\sim F8_5-F9_5 \\sim F9_5-F7_5
 F1_6-F2_6 \\sim F2_6-F3_6 \\sim F3_6-F1_6 \\sim F4_6-F5_6 \\sim F5_6-F6_6
\\sim F6_6-F4_6 \\sim F7_6-
 F8_6 \\sim F8_6-F9_6 \\sim F9_6-F7_6
 F1_7-F2_7 \\sim F2_7-F3_7 \\sim F3_7-F1_7 \\sim F4_7-F5_7 \\sim F5_7-F6_7
\\sim F6_7-F4_7 \\sim F7_7-
 F8_7 \\sim F8_7-F9_7 \\sim F9_7-F7_7
 F1_8-F2_8 \\sim F2_8-F3_8 \\sim F3_8-F1_8 \\sim F4_8-F5_8 \\sim F5_8-F6_8
\\sim F6_8-F4_8 \\sim F7_8-
 F8_8 \\sim F8_8-F9_8 \\sim F9_8-F7_8
 with sigma of 0.04
 F1_5-C1_5 \\sim F2_5-C1_5 \\sim F3_5-C1_5 \\sim F4_5-C1_5 \\sim F5_5-C1_5
\\sim F6_5-C1_5 \\sim F7_5-
 C1_5 \\sim F8_5-C1_5 \\sim F9_5-C1_5
 F1_6-C1_6 \\sim F2_6-C1_6 \\sim F3_6-C1_6 \\sim F4_6-C1_6 \\sim F5_6-C1_6
\\sim F6_6-C1_6 \\sim F7_6-
 C1_6 \\sim F8_6-C1_6 \\sim F9_6-C1_6
 F1_7-C1_7 \\sim F2_7-C1_7 \\sim F3_7-C1_7 \\sim F4_7-C1_7 \\sim F5_7-C1_7
\\sim F6_7-C1_7 \\sim F7_7-
 C1_7 \\sim F8_7-C1_7 \\sim F9_7-C1_7
 F1_8-C1_8 \\sim F2_8-C1_8 \\sim F3_8-C1_8 \\sim F4_8-C1_8 \\sim F5_8-C1_8
\\sim F6_8-C1_8 \\sim F7_8-
 C1_8 \\sim F8_8-C1_8 \\sim F9_8-C1_8
 with sigma of 0.1
 Al1-O1_3 \\sim Al1-O1_7 \\sim Al1-O1_4 \\sim Al1-O1_6 \\sim Al1-O1_8 \\sim
Al1-O1_1 \\sim Al1-O1_2 ~
 Al1-O1_5
 with sigma of 0.005
 O1_4-C1_4 \\sim O1_6-C1_6 \\sim O1_2-C4_2 \\sim O1_5-C1_5 \\sim O1_3-C4_3
\\sim O1_7-C1_7 \\sim O1_1-
 C4_1 \\sim O1_8-C1_8
 with sigma of 0.005
 C29A-C27 \\sim C29-C27
 with sigma of 0.005
 P1-C42 \\sim P1-C42A
 with sigma of 0.005
3. Restrained planarity
 C42, C43, C44, C45, C46, C47
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
O1_5 \\sim C1_5 \\sim C2_5 \\sim F1_5 \\sim F2_5 \\sim F3_5 \\sim C3_5 \\sim
F4_5 \\sim F5_5 \\sim F6_5 \\sim C4_5 \\sim F7_5 \\sim F8_5 \\sim F9_5 \\sim
O1_6 \\sim C1_6 \\sim C2_6 \\sim F1_6 \\sim F2_6 \\sim F3_6 \\sim C3_6 \\sim
F4_6 \\sim F5_6 \\sim F6_6 \\sim C4_6 \\sim F7_6 \\sim F8_6 \\sim F9_6 \\sim
O1_7 \\sim C1_7 \\sim C2_7 \\sim F1_7 \\sim F2_7 \\sim F3_7 \\sim C3_7 \\sim
F4_7 \\sim F5_7 \\sim F6_7 \\sim C4_7 \\sim F7_7 \\sim F8_7 \\sim F9_7 \\sim
O1_8 \\sim C1_8 \\sim C2_8 \\sim F1_8 \\sim F2_8 \\sim F3_8 \\sim C3_8 \\sim
F4_8 \\sim F5_8 \\sim F6_8 \\sim C4_8 \\sim F7_8 \\sim F8_8 \\sim F9_8: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C42A \\sim C47A \\sim C46A \\sim C45A \\sim C44A \\sim C43A: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.01
C43 \\sim C42 \\sim C47 \\sim C46 \\sim C45 \\sim C44: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.01
Uanis(F2_4) = Uanis(F9_6)
Uanis(C4_1) = Uanis(C1_8)
Uanis(O1_1) = Uanis(O1_8)
5. Rigid body (RIGU) restrains
 O1_3, C1_3, C2_3, F1_3, F2_3, F3_3, C3_3, F4_3, F5_3, F6_3, C4_3, F7_3, F8_3,
 F9_3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1_5, C1_5, C2_5, F1_5, F2_5, F3_5, C3_5, F4_5, F5_5, F6_5, C4_5, F7_5, F8_5,
 F9_5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1_6, C1_6, C2_6, F1_6, F2_6, F3_6, C3_6, F4_6, F5_6, F6_6, C4_6, F7_6, F8_6,
 F9_6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1_7, C1_7, C2_7, F1_7, F2_7, F3_7, C3_7, F4_7, F5_7, F6_7, C4_7, F7_7, F8_7,
 F9_7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1_8, C1_8, C2_8, F1_8, F2_8, F3_8, C3_8, F4_8, F5_8, F6_8, C4_8, F7_8, F8_8,
 F9_8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: H27(0.65) H27A(0.35) C42(0.65) C47(0.65) H47(0.65) C46(0.65)
 H46(0.65) C45(0.65) H45(0.65) C44(0.65) H44(0.65) C43(0.65) H43(0.65)
 C29(0.65) H29A(0.65) H29B(0.65) H29C(0.65) C29A(0.35) H29D(0.35) H29E(0.35)
 H29F(0.35) C42A(0.35) C47A(0.35) H47A(0.35) C46A(0.35) H46A(0.35) C45A(0.35)
 H45A(0.35) C44A(0.35) H44A(0.35) C43A(0.35) H43A(0.35) F1(0.75) F2(0.75)
 F3(0.75) F4(0.75) F5(0.75) F6(0.75) F7(0.75) F8(0.75) F9(0.75) O1(0.75)
 C1(0.75) C2(0.75) C3(0.75) C4(0.75) F1(0.65) F2(0.65) F3(0.65) F4(0.65)
 F5(0.65) F6(0.65) F7(0.65) F8(0.65) F9(0.65) O1(0.65) C1(0.65) C2(0.65)
 C3(0.65) C4(0.65) F1(0.55) F2(0.55) F3(0.55) F4(0.55) F5(0.55) F6(0.55)
 F7(0.55) F8(0.55) F9(0.55) O1(0.55) C1(0.55) C2(0.55) C3(0.55) C4(0.55)
 F1(0.65) F2(0.65) F3(0.65) F4(0.65) F5(0.65) F6(0.65) F7(0.65) F8(0.65)
 F9(0.65) O1(0.65) C1(0.65) C2(0.65) C3(0.65) C4(0.65) O1(0.35) C1(0.35)
 C2(0.35) F1(0.35) F2(0.35) F3(0.35) C3(0.35) F4(0.35) F5(0.35) F6(0.35)
 C4(0.35) F7(0.35) F8(0.35) F9(0.35) O1(0.35) C1(0.35) C2(0.35) F1(0.35)
 F2(0.35) F3(0.35) C3(0.35) F4(0.35) F5(0.35) F6(0.35) C4(0.35) F7(0.35)
 F8(0.35) F9(0.35) O1(0.45) C1(0.45) C2(0.45) F1(0.45) F2(0.45) F3(0.45)
 C3(0.45) F4(0.45) F5(0.45) F6(0.45) C4(0.45) F7(0.45) F8(0.45) F9(0.45)
 O1(0.25) C1(0.25) C2(0.25) F1(0.25) F2(0.25) F3(0.25) C3(0.25) F4(0.25)
 F5(0.25) F6(0.25) C4(0.25) F7(0.25) F8(0.25) F9(0.25)
7.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27), C27(H27A)
7.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C31(H31),
 C32(H32), C33(H33), C34(H34), C35(H35), C37(H37), C38(H38), C39(H39), C40(H40),
  C41(H41), C47(H47), C46(H46), C45(H45), C44(H44), C43(H43), C47A(H47A),
 C46A(H46A), C45A(H45A), C44A(H44A), C43A(H43A)
7.c Fitted hexagon refined as free rotating group:
 C42(C47,C46,C45,C44,C43), C42A(C47A,C46A,C45A,C44A,C43A)
7.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C29A(H29D,H29E,H29F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
P1 P 0.27373(8) 0.19663(4) 0.21470(5) 0.0395(2) Uani 1 1 d D . . . .
Mg1 Mg 0.35762(11) 0.34123(6) 0.23843(6) 0.0409(3) Uani 1 1 d . . . . .
N1 N 0.3996(2) 0.41949(15) 0.17856(14) 0.0361(6) Uani 1 1 d . . . . .
N2 N 0.4258(3) 0.40439(15) 0.32905(14) 0.0376(6) Uani 1 1 d . . . . .
C1 C 0.4659(4) 0.5506(2) 0.1589(2) 0.0533(9) Uani 1 1 d . . . . .
H1A H 0.5328 0.5408 0.1307 0.080 Uiso 1 1 calc GR . . . .
H1B H 0.4891 0.6000 0.1862 0.080 Uiso 1 1 calc GR . . . .
H1C H 0.3905 0.5481 0.1293 0.080 Uiso 1 1 calc GR . . . .
C2 C 0.4427(3) 0.49218(17) 0.20716(17) 0.0369(7) Uani 1 1 d . . . . .
C3 C 0.4691(3) 0.51742(19) 0.27787(18) 0.0421(7) Uani 1 1 d . . . . .
H3 H 0.4933 0.5695 0.2897 0.050 Uiso 1 1 calc R . . . .
C4 C 0.4658(3) 0.47797(19) 0.33517(17) 0.0395(7) Uani 1 1 d . . . . .
C5 C 0.5125(4) 0.5244(2) 0.4051(2) 0.0533(9) Uani 1 1 d . . . . .
H5A H 0.4451 0.5456 0.4249 0.080 Uiso 1 1 calc GR . . . .
H5B H 0.5802 0.5643 0.3995 0.080 Uiso 1 1 calc GR . . . .
H5C H 0.5422 0.4930 0.4356 0.080 Uiso 1 1 calc GR . . . .
C6 C 0.3837(3) 0.40014(18) 0.10416(18) 0.0407(7) Uani 1 1 d . . . . .
C7 C 0.4804(4) 0.3768(2) 0.0675(2) 0.0499(8) Uani 1 1 d . . . . .
C8 C 0.4573(5) 0.3522(2) -0.0039(2) 0.0614(11) Uani 1 1 d . . . . .
H8 H 0.5214 0.3366 -0.0287 0.074 Uiso 1 1 calc R . . . .
C9 C 0.3436(5) 0.3504(2) -0.0385(2) 0.0628(11) Uani 1 1 d . . . . .
H9 H 0.3300 0.3325 -0.0862 0.075 Uiso 1 1 calc R . . . .
C10 C 0.2490(5) 0.3751(2) -0.0030(2) 0.0600(10) Uani 1 1 d . . . . .
H10 H 0.1723 0.3752 -0.0272 0.072 Uiso 1 1 calc R . . . .
C11 C 0.2658(4) 0.3997(2) 0.06812(19) 0.0483(8) Uani 1 1 d . . . . .
C12 C 0.6084(4) 0.3778(3) 0.1048(3) 0.0665(12) Uani 1 1 d . . . . .
H12 H 0.6104 0.4057 0.1520 0.080 Uiso 1 1 calc R . . . .
C13 C 0.7155(5) 0.4195(4) 0.0686(4) 0.101(2) Uani 1 1 d . . . . .
H13A H 0.7159 0.3934 0.0220 0.152 Uiso 1 1 calc GR . . . .
H13B H 0.7947 0.4210 0.0944 0.152 Uiso 1 1 calc GR . . . .
H13C H 0.7030 0.4700 0.0667 0.152 Uiso 1 1 calc GR . . . .
C14 C 0.6277(6) 0.2994(4) 0.1118(4) 0.0956(18) Uani 1 1 d . . . . .
H14A H 0.5665 0.2773 0.1403 0.143 Uiso 1 1 calc GR . . . .
H14B H 0.7109 0.3018 0.1332 0.143 Uiso 1 1 calc GR . . . .
H14C H 0.6181 0.2692 0.0664 0.143 Uiso 1 1 calc GR . . . .
C15 C 0.1597(4) 0.4254(3) 0.1076(2) 0.0605(10) Uani 1 1 d . . . . .
H15 H 0.1994 0.4586 0.1503 0.073 Uiso 1 1 calc R . . . .
C16 C 0.0845(5) 0.4713(3) 0.0683(3) 0.0748(13) Uani 1 1 d . . . . .
H16A H 0.1405 0.5132 0.0556 0.112 Uiso 1 1 calc GR . . . .
H16B H 0.0245 0.4896 0.0976 0.112 Uiso 1 1 calc GR . . . .
H16C H 0.0408 0.4401 0.0269 0.112 Uiso 1 1 calc GR . . . .
C17 C 0.0750(6) 0.3606(4) 0.1301(4) 0.0914(18) Uani 1 1 d . . . . .
H17A H 0.0237 0.3310 0.0903 0.137 Uiso 1 1 calc GR . . . .
H17B H 0.0218 0.3795 0.1635 0.137 Uiso 1 1 calc GR . . . .
H17C H 0.1251 0.3298 0.1510 0.137 Uiso 1 1 calc GR . . . .
C18 C 0.4325(3) 0.36583(19) 0.38872(17) 0.0403(7) Uani 1 1 d . . . . .
C19 C 0.5476(4) 0.3477(2) 0.41120(19) 0.0465(8) Uani 1 1 d . . . . .
C20 C 0.5491(4) 0.3065(2) 0.4666(2) 0.0551(9) Uani 1 1 d . . . . .
H20 H 0.6248 0.2954 0.4834 0.066 Uiso 1 1 calc R . . . .
C21 C 0.4398(5) 0.2820(2) 0.4967(2) 0.0599(10) Uani 1 1 d . . . . .
H21 H 0.4423 0.2538 0.5329 0.072 Uiso 1 1 calc R . . . .
C22 C 0.3277(4) 0.2992(2) 0.4734(2) 0.0575(10) Uani 1 1 d . . . . .
H22 H 0.2548 0.2823 0.4941 0.069 Uiso 1 1 calc R . . . .
C23 C 0.3209(4) 0.3414(2) 0.41931(19) 0.0479(8) Uani 1 1 d . . . . .
C24 C 0.6665(4) 0.3707(2) 0.3755(2) 0.0556(10) Uani 1 1 d . . . . .
H24 H 0.6619 0.4189 0.3595 0.067 Uiso 1 1 calc R . . . .
C25 C 0.6727(5) 0.3133(4) 0.3117(3) 0.0921(18) Uani 1 1 d . . . . .
H25A H 0.6869 0.2671 0.3261 0.138 Uiso 1 1 calc GR . . . .
H25B H 0.7405 0.3324 0.2856 0.138 Uiso 1 1 calc GR . . . .
H25C H 0.5946 0.3040 0.2829 0.138 Uiso 1 1 calc GR . . . .
C26 C 0.7874(5) 0.3822(4) 0.4237(4) 0.0900(18) Uani 1 1 d . . . . .
H26A H 0.7841 0.4195 0.4634 0.135 Uiso 1 1 calc GR . . . .
H26B H 0.8585 0.3988 0.3988 0.135 Uiso 1 1 calc GR . . . .
H26C H 0.7955 0.3354 0.4391 0.135 Uiso 1 1 calc GR . . . .
C27 C 0.1964(4) 0.3618(3) 0.3988(3) 0.0660(12) Uani 1 1 d D . . . .
H27 H 0.1950 0.3662 0.3491 0.079 Uiso 0.65 1 calc R . P A 1
H27A H 0.1332 0.3260 0.4171 0.079 Uiso 0.35 1 calc R . P B 2
C28 C 0.1871(5) 0.4386(3) 0.4380(4) 0.0860(17) Uani 1 1 d . . . . .
H28A H 0.1981 0.4382 0.4874 0.129 Uiso 1 1 calc GR . . . .
H28B H 0.1059 0.4499 0.4263 0.129 Uiso 1 1 calc GR . . . .
H28C H 0.2516 0.4764 0.4253 0.129 Uiso 1 1 calc GR . . . .
C30 C 0.3829(3) 0.14622(18) 0.2544(2) 0.0425(7) Uani 1 1 d . . . . .
C31 C 0.4135(4) 0.1627(2) 0.3252(2) 0.0556(9) Uani 1 1 d . . . . .
H31 H 0.3807 0.2004 0.3515 0.067 Uiso 1 1 calc R . . . .
C32 C 0.4928(5) 0.1238(3) 0.3581(3) 0.0632(11) Uani 1 1 d . . . . .
H32 H 0.5129 0.1352 0.4061 0.076 Uiso 1 1 calc R . . . .
C33 C 0.5414(4) 0.0682(2) 0.3191(3) 0.0608(11) Uani 1 1 d . . . . .
H33 H 0.5934 0.0413 0.3408 0.073 Uiso 1 1 calc R . . . .
C34 C 0.5136(4) 0.0529(3) 0.2493(3) 0.0683(12) Uani 1 1 d . . . . .
H34 H 0.5479 0.0157 0.2233 0.082 Uiso 1 1 calc R . . . .
C35 C 0.4341(4) 0.0916(2) 0.2154(2) 0.0569(9) Uani 1 1 d . . . . .
H35 H 0.4161 0.0807 0.1672 0.068 Uiso 1 1 calc R . . . .
C36 C 0.2396(3) 0.1537(2) 0.1240(2) 0.0458(8) Uani 1 1 d . . . . .
C37 C 0.2698(4) 0.1941(2) 0.0710(2) 0.0595(10) Uani 1 1 d . . . . .
H37 H 0.3103 0.2442 0.0814 0.071 Uiso 1 1 calc R . . . .
C38 C 0.2399(6) 0.1602(3) 0.0017(3) 0.0775(14) Uani 1 1 d . . . . .
H38 H 0.2609 0.1875 -0.0342 0.093 Uiso 1 1 calc R . . . .
C39 C 0.1795(5) 0.0867(3) -0.0134(3) 0.0740(13) Uani 1 1 d . . . . .
H39 H 0.1586 0.0644 -0.0597 0.089 Uiso 1 1 calc R . . . .
C40 C 0.1494(5) 0.0457(3) 0.0386(3) 0.0731(13) Uani 1 1 d . . . . .
H40 H 0.1104 -0.0048 0.0276 0.088 Uiso 1 1 calc R . . . .
C41 C 0.1766(4) 0.0790(2) 0.1071(3) 0.0617(11) Uani 1 1 d . . . . .
H41 H 0.1529 0.0515 0.1425 0.074 Uiso 1 1 calc R . . . .
C42 C 0.1212(5) 0.1708(4) 0.2493(4) 0.052(3) Uani 0.65 1 d D U P C 1
C47 C 0.0226(8) 0.2050(5) 0.2293(5) 0.078(3) Uani 0.65 1 d G U P C 1
H47 H 0.0360 0.2418 0.2007 0.094 Uiso 0.65 1 calc R . P C 1
C46 C -0.0959(6) 0.1840(5) 0.2521(5) 0.105(5) Uani 0.65 1 d G U P C 1
H46 H -0.1619 0.2069 0.2388 0.125 Uiso 0.65 1 calc R . P C 1
C45 C -0.1159(4) 0.1289(5) 0.2948(4) 0.090(3) Uani 0.65 1 d G U P C 1
H45 H -0.1952 0.1149 0.3101 0.109 Uiso 0.65 1 calc R . P C 1
C44 C -0.0173(5) 0.0947(4) 0.3148(4) 0.085(2) Uani 0.65 1 d G U P C 1
H44 H -0.0307 0.0578 0.3434 0.102 Uiso 0.65 1 calc R . P C 1
C43 C 0.1012(4) 0.1156(4) 0.2920(4) 0.0657(19) Uani 0.65 1 d G U P C 1
H43 H 0.1672 0.0928 0.3053 0.079 Uiso 0.65 1 calc R . P C 1
C29 C 0.0855(7) 0.3001(5) 0.4070(5) 0.081(2) Uani 0.65 1 d D . P D 1
H29A H 0.1078 0.2516 0.3943 0.121 Uiso 0.65 1 calc GR . P D 1
H29B H 0.0138 0.3040 0.3772 0.121 Uiso 0.65 1 calc GR . P D 1
H29C H 0.0652 0.3058 0.4547 0.121 Uiso 0.65 1 calc GR . P D 1
C29A C 0.1439(11) 0.3633(7) 0.3250(5) 0.055(3) Uani 0.35 1 d D . P D 2
H29D H 0.0535 0.3536 0.3225 0.9(12) Uiso 0.35 1 calc GR . P D 2
H29E H 0.1716 0.3253 0.2933 0.03(2) Uiso 0.35 1 calc GR . P D 2
H29F H 0.1733 0.4120 0.3124 0.6(6) Uiso 0.35 1 calc GR . P D 2
Al1 Al 0.96039(8) 0.21693(5) 0.70533(5) 0.0393(3) Uani 1 1 d D . . . .
C42A C 0.1287(7) 0.1705(7) 0.2568(6) 0.047(5) Uani 0.35 1 d D U P C 2
C47A C 0.0192(10) 0.1819(8) 0.2221(6) 0.051(4) Uani 0.35 1 d G U P C 2
H47A H 0.0214 0.1958 0.1779 0.061 Uiso 0.35 1 calc R . P C 2
C46A C -0.0934(8) 0.1725(8) 0.2535(7) 0.066(5) Uani 0.35 1 d G U P C 2
H46A H -0.1666 0.1801 0.2302 0.079 Uiso 0.35 1 calc R . P C 2
C45A C -0.0967(7) 0.1517(8) 0.3195(7) 0.089(5) Uani 0.35 1 d G U P C 2
H45A H -0.1721 0.1454 0.3404 0.107 Uiso 0.35 1 calc R . P C 2
C44A C 0.0127(10) 0.1403(8) 0.3542(6) 0.082(4) Uani 0.35 1 d G U P C 2
H44A H 0.0105 0.1263 0.3984 0.099 Uiso 0.35 1 calc R . P C 2
C43A C 0.1254(7) 0.1497(6) 0.3229(6) 0.065(3) Uani 0.35 1 d G U P C 2
H43A H 0.1986 0.1420 0.3461 0.078 Uiso 0.35 1 calc R . P C 2
F1_1 F 1.3372(11) 0.1339(8) 0.6245(7) 0.186(6) Uani 0.75 1 d . . P E 1
F2_1 F 1.1676(6) 0.1652(4) 0.5883(2) 0.0935(15) Uani 0.75 1 d . . P E 1
F3_1 F 1.2889(5) 0.2902(3) 0.6655(3) 0.0982(14) Uani 0.75 1 d . . P E 1
F4_1 F 1.4143(5) 0.2549(3) 0.7349(4) 0.126(2) Uani 0.75 1 d . . P E 1
F5_1 F 1.2642(5) 0.2996(3) 0.7754(3) 0.1078(16) Uani 0.75 1 d . . P E 1
F6_1 F 1.2798(7) 0.1760(5) 0.8283(3) 0.114(2) Uani 0.75 1 d . . P E 1
F7_1 F 1.1719(5) 0.0701(3) 0.7672(3) 0.1043(15) Uani 0.75 1 d . . P E 1
F8_1 F 1.1838(6) 0.0639(3) 0.6278(3) 0.1058(17) Uani 0.75 1 d . . P E 1
F9_1 F 1.3690(6) 0.1100(4) 0.7514(4) 0.114(2) Uani 0.75 1 d . . P E 1
O1_1 O 1.0931(5) 0.1806(5) 0.7207(6) 0.0674(13) Uani 0.75 1 d D . P E 1
C1_1 C 1.2242(6) 0.1361(4) 0.6345(3) 0.0602(14) Uani 0.75 1 d . . P E 1
C2_1 C 1.2569(9) 0.1307(5) 0.7642(4) 0.083(2) Uani 0.75 1 d . . P E 1
C3_1 C 1.3042(8) 0.2570(5) 0.7219(5) 0.081(2) Uani 0.75 1 d . . P E 1
C4_1 C 1.2125(5) 0.1749(4) 0.7101(4) 0.0645(15) Uani 0.75 1 d D . P E 1
F1_2 F 0.7386(7) -0.0084(3) 0.5672(5) 0.114(2) Uani 0.65 1 d . . P E 1
F2_2 F 0.6325(9) 0.1053(7) 0.6528(6) 0.108(3) Uani 0.65 1 d . . P E 1
F3_2 F 0.6459(7) 0.2010(4) 0.6044(5) 0.111(2) Uani 0.65 1 d . . P E 1
F4_2 F 0.9269(7) 0.0332(4) 0.5621(4) 0.106(2) Uani 0.65 1 d . . P E 1
F5_2 F 0.7642(7) 0.0757(4) 0.4589(3) 0.109(2) Uani 0.65 1 d . . P E 1
F6_2 F 0.8480(8) 0.0445(3) 0.6582(3) 0.118(2) Uani 0.65 1 d . . P E 1
F7_2 F 0.7743(8) 0.1920(4) 0.4853(4) 0.106(2) Uani 0.65 1 d . . P E 1
F8_2 F 0.5798(6) 0.0940(6) 0.5442(4) 0.139(3) Uani 0.65 1 d . . P E 1
F9_2 F 0.9415(7) 0.1506(4) 0.4950(3) 0.0982(18) Uani 0.65 1 d . . P E 1
O1_2 O 0.8816(5) 0.1797(3) 0.6245(2) 0.0645(13) Uani 0.65 1 d D . P E 1
C1_2 C 0.6604(12) 0.1321(7) 0.5936(6) 0.078(3) Uani 0.65 1 d . . P E 1
C2_2 C 0.8271(10) 0.1380(6) 0.5058(5) 0.078(2) Uani 0.65 1 d . . P E 1
C3_2 C 0.8278(10) 0.0475(6) 0.5911(6) 0.081(2) Uani 0.65 1 d . . P E 1
C4_2 C 0.8000(8) 0.1257(4) 0.5823(4) 0.055(2) Uani 0.65 1 d D . P E 1
F1_3 F 0.6252(9) 0.1552(9) 0.8123(7) 0.148(4) Uani 0.55 1 d . U P E 1
F2_3 F 0.6926(14) 0.2843(8) 0.8307(8) 0.146(5) Uani 0.55 1 d . U P E 1
F3_3 F 0.797(2) 0.0717(8) 0.8045(7) 0.161(5) Uani 0.55 1 d . U P E 1
F4_3 F 0.8126(13) 0.1124(6) 0.9114(5) 0.139(4) Uani 0.55 1 d . U P E 1
F5_3 F 0.9513(14) 0.1063(6) 0.8465(7) 0.135(4) Uani 0.55 1 d . U P E 1
F6_3 F 1.0493(10) 0.2628(8) 0.8640(5) 0.151(4) Uani 0.55 1 d . U P E 1
F7_3 F 0.9318(16) 0.3262(5) 0.8766(6) 0.167(4) Uani 0.55 1 d . U P E 1
F8_3 F 0.6604(17) 0.2145(10) 0.9024(8) 0.131(5) Uani 0.55 1 d . U P E 1
F9_3 F 0.9370(9) 0.2582(6) 0.9468(3) 0.130(3) Uani 0.55 1 d . U P E 1
O1_3 O 0.8570(7) 0.2075(7) 0.7680(3) 0.051(2) Uani 0.55 1 d D U P E 1
C1_3 C 0.8421(14) 0.1235(6) 0.8500(6) 0.090(3) Uani 0.55 1 d D U P E 1
C2_3 C 0.9406(13) 0.2605(7) 0.8856(6) 0.097(3) Uani 0.55 1 d D U P E 1
C3_3 C 0.7037(10) 0.2142(8) 0.8433(7) 0.091(3) Uani 0.55 1 d D U P E 1
C4_3 C 0.8407(8) 0.2042(5) 0.8353(3) 0.054(2) Uani 0.55 1 d D U P E 1
F1_4 F 0.7768(5) 0.3365(4) 0.6874(4) 0.1048(18) Uani 0.65 1 d . . P E 1
F2_4 F 0.859(2) 0.4182(8) 0.7714(8) 0.119(3) Uani 0.65 1 d . . P E 1
F3_4 F 0.8276(7) 0.4494(5) 0.6723(5) 0.121(3) Uani 0.65 1 d . . P E 1
F4_4 F 1.2044(6) 0.4447(4) 0.6990(7) 0.162(4) Uani 0.65 1 d . . P E 1
F5_4 F 1.0656(9) 0.5117(3) 0.7208(5) 0.140(3) Uani 0.65 1 d . . P E 1
F6_4 F 1.1128(10) 0.4348(5) 0.7914(6) 0.135(3) Uani 0.65 1 d . . P E 1
F7_4 F 0.8955(11) 0.3362(5) 0.5709(3) 0.144(3) Uani 0.65 1 d . . P E 1
F8_4 F 1.0978(11) 0.3446(6) 0.5871(4) 0.141(4) Uani 0.65 1 d . . P E 1
F9_4 F 1.0168(9) 0.4431(5) 0.5869(4) 0.115(3) Uani 0.65 1 d . . P E 1
O1_4 O 1.0106(7) 0.3111(2) 0.7026(4) 0.0551(17) Uani 0.65 1 d D . P E 1
C1_4 C 0.9949(10) 0.3779(3) 0.6860(5) 0.061(2) Uani 0.65 1 d D . P E 1
C2_4 C 0.8615(13) 0.3968(6) 0.7037(6) 0.075(3) Uani 0.65 1 d . . P E 1
C3_4 C 1.0942(11) 0.4428(6) 0.7263(7) 0.097(3) Uani 0.65 1 d . . P E 1
C4_4 C 1.0067(15) 0.3761(7) 0.6078(7) 0.101(4) Uani 0.65 1 d . . P E 1
O1_5 O 0.8766(8) 0.1458(4) 0.6441(4) 0.051(2) Uani 0.35 1 d D U P E 2
C1_5 C 0.7932(13) 0.1301(8) 0.5877(6) 0.063(4) Uani 0.35 1 d D U P E 2
C2_5 C 0.7844(11) 0.0445(7) 0.5599(7) 0.090(4) Uani 0.35 1 d D U P E 2
F1_5 F 0.8837(10) 0.0371(9) 0.5237(7) 0.130(4) Uani 0.35 1 d D U P E 2
F2_5 F 0.6843(9) 0.0189(7) 0.5154(7) 0.118(4) Uani 0.35 1 d D U P E 2
F3_5 F 0.7812(11) 0.0078(7) 0.6143(7) 0.107(3) Uani 0.35 1 d D U P E 2
C3_5 C 0.6613(14) 0.1433(8) 0.6083(8) 0.070(4) Uani 0.35 1 d D U P E 2
F4_5 F 0.6718(9) 0.2064(6) 0.6520(6) 0.086(3) Uani 0.35 1 d D U P E 2
F5_5 F 0.5975(15) 0.0863(9) 0.6330(10) 0.095(4) Uani 0.35 1 d D U P E 2
F6_5 F 0.5897(8) 0.1491(7) 0.5524(5) 0.073(2) Uani 0.35 1 d D U P E 2
C4_5 C 0.8367(11) 0.1799(8) 0.5316(7) 0.087(3) Uani 0.35 1 d D U P E 2
F7_5 F 0.8115(9) 0.2474(6) 0.5460(5) 0.093(2) Uani 0.35 1 d D U P E 2
F8_5 F 0.7807(12) 0.1439(10) 0.4707(6) 0.107(4) Uani 0.35 1 d D U P E 2
F9_5 F 0.9604(9) 0.1878(9) 0.5311(7) 0.111(4) Uani 0.35 1 d D U P E 2
O1_6 O 0.9774(16) 0.3057(4) 0.6842(9) 0.067(4) Uani 0.35 1 d D U P E 2
C1_6 C 1.0131(15) 0.3807(5) 0.7012(8) 0.073(4) Uani 0.35 1 d D U P E 2
C2_6 C 1.1150(13) 0.4012(8) 0.7631(8) 0.096(4) Uani 0.35 1 d D U P E 2
F1_6 F 1.0792(11) 0.3654(7) 0.8149(5) 0.111(3) Uani 0.35 1 d D U P E 2
F2_6 F 1.1303(17) 0.4745(7) 0.7881(10) 0.125(5) Uani 0.35 1 d D U P E 2
F3_6 F 1.2235(10) 0.3859(7) 0.7471(7) 0.114(3) Uani 0.35 1 d D U P E 2
C3_6 C 1.0679(14) 0.4068(7) 0.6347(8) 0.089(4) Uani 0.35 1 d D U P E 2
F4_6 F 0.9736(13) 0.3996(9) 0.5869(7) 0.105(4) Uani 0.35 1 d D U P E 2
F5_6 F 1.1582(16) 0.3707(11) 0.6191(10) 0.131(6) Uani 0.35 1 d D U P E 2
F6_6 F 1.1179(13) 0.4788(5) 0.6466(7) 0.115(4) Uani 0.35 1 d D U P E 2
C4_6 C 0.8934(17) 0.4139(8) 0.7150(10) 0.094(4) Uani 0.35 1 d D U P E 2
F7_6 F 0.8039(13) 0.3857(8) 0.6644(9) 0.114(4) Uani 0.35 1 d D U P E 2
F8_6 F 0.9200(13) 0.4868(5) 0.7177(8) 0.114(4) Uani 0.35 1 d D U P E 2
F9_6 F 0.857(4) 0.3977(17) 0.7753(13) 0.119(3) Uani 0.35 1 d D U P E 2
O1_7 O 0.8897(10) 0.2150(11) 0.7818(4) 0.076(4) Uani 0.45 1 d D U P E 2
C1_7 C 0.8320(10) 0.1942(6) 0.8370(4) 0.059(3) Uani 0.45 1 d D U P E 2
C2_7 C 0.9366(11) 0.1845(7) 0.8918(6) 0.099(3) Uani 0.45 1 d D U P E 2
F1_7 F 1.0421(9) 0.2337(7) 0.8963(6) 0.119(4) Uani 0.45 1 d D U P E 2
F2_7 F 0.9001(12) 0.1876(9) 0.9544(5) 0.146(4) Uani 0.45 1 d D U P E 2
F3_7 F 0.9787(12) 0.1228(8) 0.8728(7) 0.122(4) Uani 0.45 1 d D U P E 2
C3_7 C 0.7389(9) 0.1152(5) 0.8199(5) 0.067(2) Uani 0.45 1 d D U P E 2
F4_7 F 0.6362(10) 0.1221(6) 0.7876(7) 0.111(3) Uani 0.45 1 d D U P E 2
F5_7 F 0.7930(9) 0.0709(6) 0.7762(5) 0.082(3) Uani 0.45 1 d D U P E 2
F6_7 F 0.7179(8) 0.0842(4) 0.8737(5) 0.0877(19) Uani 0.45 1 d D U P E 2
C4_7 C 0.7530(12) 0.2549(7) 0.8642(7) 0.100(3) Uani 0.45 1 d D U P E 2
F7_7 F 0.6705(19) 0.2542(11) 0.8089(9) 0.148(6) Uani 0.45 1 d D U P E 2
F8_7 F 0.6970(17) 0.2334(9) 0.9185(7) 0.101(4) Uani 0.45 1 d D U P E 2
F9_7 F 0.8293(14) 0.3185(5) 0.8921(8) 0.166(5) Uani 0.45 1 d D U P E 2
O1_8 O 1.1024(16) 0.1914(17) 0.7233(19) 0.0674(13) Uani 0.25 1 d D U P E 2
C1_8 C 1.1976(13) 0.1541(9) 0.7127(10) 0.0645(15) Uani 0.25 1 d D U P E 2
C2_8 C 1.2724(15) 0.1871(10) 0.6542(9) 0.101(4) Uani 0.25 1 d D U P E 2
F1_8 F 1.3495(17) 0.2493(10) 0.6883(12) 0.118(5) Uani 0.25 1 d D U P E 2
F2_8 F 1.3452(12) 0.1477(7) 0.6171(7) 0.049(2) Uani 0.25 1 d D U P E 2
F3_8 F 1.1885(16) 0.2073(13) 0.6147(10) 0.115(5) Uani 0.25 1 d D U P E 2
C3_8 C 1.1433(13) 0.0683(9) 0.6885(8) 0.096(4) Uani 0.25 1 d D U P E 2
F4_8 F 1.0467(12) 0.0466(9) 0.7251(9) 0.116(5) Uani 0.25 1 d D U P E 2
F5_8 F 1.1017(11) 0.0675(8) 0.6217(7) 0.097(4) Uani 0.25 1 d D U P E 2
F6_8 F 1.2280(12) 0.0259(9) 0.7017(10) 0.121(5) Uani 0.25 1 d D U P E 2
C4_8 C 1.2940(15) 0.1720(11) 0.7782(9) 0.110(5) Uani 0.25 1 d D U P E 2
F7_8 F 1.240(2) 0.1267(13) 0.8191(10) 0.137(6) Uani 0.25 1 d D U P E 2
F8_8 F 1.4049(15) 0.1584(13) 0.7583(12) 0.142(7) Uani 0.25 1 d D U P E 2
F9_8 F 1.3207(13) 0.2456(10) 0.8005(10) 0.129(5) Uani 0.25 1 d D U P E 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 Mg1 2.5972(13) . ?
P1 C30 1.821(3) . ?
P1 C36 1.811(4) . ?
P1 C42 1.829(3) . ?
P1 C42A 1.834(4) . ?
Mg1 N1 1.977(3) . ?
Mg1 N2 1.983(3) . ?
N1 C2 1.350(4) . ?
N1 C6 1.430(4) . ?
N2 C4 1.321(4) . ?
N2 C18 1.444(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.516(4) . ?
C2 C3 1.380(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.409(5) . ?
C4 C5 1.502(5) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.395(5) . ?
C6 C11 1.416(5) . ?
C7 C8 1.388(6) . ?
C7 C12 1.521(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.360(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.374(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.380(6) . ?
C11 C15 1.523(6) . ?
C12 H12 0.9800 . ?
C12 C13 1.536(7) . ?
C12 C14 1.504(8) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15 0.9800 . ?
C15 C16 1.514(6) . ?
C15 C17 1.498(8) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.406(5) . ?
C18 C23 1.408(5) . ?
C19 C20 1.399(5) . ?
C19 C24 1.521(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.383(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.373(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.395(5) . ?
C23 C27 1.506(6) . ?
C24 H24 0.9800 . ?
C24 C25 1.517(8) . ?
C24 C26 1.528(6) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27 0.9800 . ?
C27 H27A 0.9800 . ?
C27 C28 1.519(8) . ?
C27 C29 1.527(8) . ?
C27 C29A 1.517(8) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C30 C31 1.372(6) . ?
C30 C35 1.379(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.389(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.376(7) . ?
C33 H33 0.9300 . ?
C33 C34 1.348(7) . ?
C34 H34 0.9300 . ?
C34 C35 1.398(6) . ?
C35 H35 0.9300 . ?
C36 C37 1.372(6) . ?
C36 C41 1.396(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.392(7) . ?
C38 H38 0.9300 . ?
C38 C39 1.365(7) . ?
C39 H39 0.9300 . ?
C39 C40 1.362(8) . ?
C40 H40 0.9300 . ?
C40 C41 1.373(7) . ?
C41 H41 0.9300 . ?
C42 C47 1.3900 . ?
C42 C43 1.3900 . ?
C47 H47 0.9300 . ?
C47 C46 1.3900 . ?
C46 H46 0.9300 . ?
C46 C45 1.3900 . ?
C45 H45 0.9300 . ?
C45 C44 1.3900 . ?
C44 H44 0.9300 . ?
C44 C43 1.3900 . ?
C43 H43 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C29A H29D 0.9600 . ?
C29A H29E 0.9600 . ?
C29A H29F 0.9600 . ?
Al1 O1_1 1.712(3) . ?
Al1 O1_2 1.727(3) . ?
Al1 O1_3 1.709(3) . ?
Al1 O1_4 1.716(3) . ?
Al1 O1_5 1.712(4) . ?
Al1 O1_6 1.709(4) . ?
Al1 O1_7 1.714(4) . ?
Al1 O1_8 1.714(4) . ?
C42A C47A 1.3900 . ?
C42A C43A 1.3900 . ?
C47A H47A 0.9300 . ?
C47A C46A 1.3900 . ?
C46A H46A 0.9300 . ?
C46A C45A 1.3900 . ?
C45A H45A 0.9300 . ?
C45A C44A 1.3900 . ?
C44A H44A 0.9300 . ?
C44A C43A 1.3900 . ?
C43A H43A 0.9300 . ?
F1_1 C1_1 1.256(12) . ?
F2_1 C1_1 1.285(8) . ?
F3_1 C3_1 1.340(11) . ?
F4_1 C3_1 1.212(10) . ?
F5_1 C3_1 1.346(11) . ?
F6_1 C2_1 1.374(9) . ?
F7_1 C2_1 1.318(10) . ?
F8_1 C1_1 1.296(8) . ?
F9_1 C2_1 1.360(10) . ?
O1_1 C4_1 1.341(4) . ?
C1_1 C4_1 1.558(9) . ?
C2_1 C4_1 1.518(11) . ?
C3_1 C4_1 1.622(11) . ?
F1_2 C3_2 1.284(11) . ?
F2_2 C1_2 1.343(15) . ?
F3_2 C1_2 1.283(13) . ?
F4_2 C3_2 1.290(13) . ?
F5_2 C2_2 1.392(12) . ?
F6_2 C3_2 1.319(12) . ?
F7_2 C2_2 1.318(11) . ?
F8_2 C1_2 1.288(13) . ?
F9_2 C2_2 1.255(12) . ?
O1_2 C4_2 1.340(4) . ?
C1_2 C4_2 1.562(13) . ?
C2_2 C4_2 1.573(14) . ?
C3_2 C4_2 1.540(13) . ?
F1_3 C3_3 1.292(19) . ?
F2_3 C3_3 1.360(17) . ?
F3_3 C1_3 1.208(18) . ?
F4_3 C1_3 1.287(12) . ?
F5_3 C1_3 1.278(18) . ?
F6_3 C2_3 1.267(17) . ?
F7_3 C2_3 1.253(17) . ?
F8_3 C3_3 1.265(17) . ?
F9_3 C2_3 1.199(13) . ?
O1_3 C4_3 1.339(5) . ?
C1_3 C4_3 1.541(7) . ?
C2_3 C4_3 1.540(7) . ?
C3_3 C4_3 1.540(7) . ?
F1_4 C2_4 1.288(14) . ?
F2_4 C2_4 1.320(17) . ?
F3_4 C2_4 1.300(11) . ?
F4_4 C3_4 1.331(13) . ?
F5_4 C3_4 1.363(12) . ?
F6_4 C3_4 1.301(15) . ?
F7_4 C4_4 1.389(19) . ?
F8_4 C4_4 1.282(14) . ?
F9_4 C4_4 1.331(12) . ?
O1_4 C1_4 1.341(4) . ?
C1_4 C2_4 1.588(13) . ?
C1_4 C3_4 1.533(15) . ?
C1_4 C4_4 1.528(16) . ?
O1_5 C1_5 1.340(5) . ?
C1_5 C2_5 1.561(14) . ?
C1_5 C3_5 1.554(14) . ?
C1_5 C4_5 1.559(14) . ?
C2_5 F1_5 1.336(12) . ?
C2_5 F2_5 1.317(12) . ?
C2_5 F3_5 1.329(13) . ?
C3_5 F4_5 1.310(13) . ?
C3_5 F5_5 1.311(14) . ?
C3_5 F6_5 1.325(13) . ?
C4_5 F7_5 1.302(13) . ?
C4_5 F8_5 1.322(12) . ?
C4_5 F9_5 1.321(12) . ?
O1_6 C1_6 1.340(5) . ?
C1_6 C2_6 1.539(14) . ?
C1_6 C3_6 1.554(14) . ?
C1_6 C4_6 1.545(14) . ?
C2_6 F1_6 1.318(13) . ?
C2_6 F2_6 1.333(13) . ?
C2_6 F3_6 1.299(13) . ?
C3_6 F4_6 1.313(13) . ?
C3_6 F5_6 1.298(13) . ?
C3_6 F6_6 1.311(12) . ?
C4_6 F7_6 1.317(13) . ?
C4_6 F8_6 1.302(13) . ?
C4_6 F9_6 1.314(14) . ?
O1_7 C1_7 1.340(5) . ?
C1_7 C2_7 1.558(12) . ?
C1_7 C3_7 1.584(12) . ?
C1_7 C4_7 1.567(12) . ?
C2_7 F1_7 1.311(11) . ?
C2_7 F2_7 1.297(11) . ?
C2_7 F3_7 1.300(12) . ?
C3_7 F4_7 1.278(11) . ?
C3_7 F5_7 1.322(11) . ?
C3_7 F6_7 1.271(10) . ?
C4_7 F7_7 1.353(13) . ?
C4_7 F8_7 1.321(12) . ?
C4_7 F9_7 1.323(12) . ?
O1_8 C1_8 1.341(5) . ?
C1_8 C2_8 1.563(14) . ?
C1_8 C3_8 1.565(14) . ?
C1_8 C4_8 1.554(14) . ?
C2_8 F1_8 1.345(14) . ?
C2_8 F2_8 1.332(13) . ?
C2_8 F3_8 1.292(13) . ?
C3_8 F4_8 1.335(13) . ?
C3_8 F5_8 1.345(13) . ?
C3_8 F6_8 1.335(12) . ?
C4_8 F7_8 1.313(14) . ?
C4_8 F8_8 1.336(13) . ?
C4_8 F9_8 1.324(13) . ?

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
C30 P1 Mg1 111.13(11) . . ?
C30 P1 C42 107.5(3) . . ?
C30 P1 C42A 103.3(4) . . ?
C36 P1 Mg1 116.34(12) . . ?
C36 P1 C30 107.27(17) . . ?
C36 P1 C42 101.6(3) . . ?
C36 P1 C42A 106.0(4) . . ?
C42 P1 Mg1 112.3(2) . . ?
C42A P1 Mg1 111.9(4) . . ?
N1 Mg1 P1 134.47(10) . . ?
N1 Mg1 N2 97.51(12) . . ?
N2 Mg1 P1 127.44(9) . . ?
C2 N1 Mg1 120.6(2) . . ?
C2 N1 C6 118.9(3) . . ?
C6 N1 Mg1 120.5(2) . . ?
C4 N2 Mg1 122.3(2) . . ?
C4 N2 C18 120.9(3) . . ?
C18 N2 Mg1 116.7(2) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 118.4(3) . . ?
N1 C2 C3 124.5(3) . . ?
C3 C2 C1 117.1(3) . . ?
C2 C3 H3 114.4 . . ?
C2 C3 C4 131.2(3) . . ?
C4 C3 H3 114.4 . . ?
N2 C4 C3 123.1(3) . . ?
N2 C4 C5 120.9(3) . . ?
C3 C4 C5 116.0(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 120.5(3) . . ?
C7 C6 C11 119.8(3) . . ?
C11 C6 N1 119.6(3) . . ?
C6 C7 C12 120.8(3) . . ?
C8 C7 C6 118.6(4) . . ?
C8 C7 C12 120.6(4) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.8(4) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.8(4) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 121.1(4) . . ?
C11 C10 H10 119.5 . . ?
C6 C11 C15 120.3(3) . . ?
C10 C11 C6 118.8(4) . . ?
C10 C11 C15 120.9(4) . . ?
C7 C12 H12 107.5 . . ?
C7 C12 C13 111.4(5) . . ?
C13 C12 H12 107.5 . . ?
C14 C12 C7 111.6(4) . . ?
C14 C12 H12 107.5 . . ?
C14 C12 C13 111.2(5) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15 106.7 . . ?
C16 C15 C11 113.6(4) . . ?
C16 C15 H15 106.7 . . ?
C17 C15 C11 111.7(4) . . ?
C17 C15 H15 106.7 . . ?
C17 C15 C16 111.0(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N2 119.5(3) . . ?
C19 C18 C23 121.3(3) . . ?
C23 C18 N2 119.0(3) . . ?
C18 C19 C24 121.0(3) . . ?
C20 C19 C18 118.0(4) . . ?
C20 C19 C24 121.0(3) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.1(4) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.2(4) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.3(4) . . ?
C23 C22 H22 119.4 . . ?
C18 C23 C27 123.2(3) . . ?
C22 C23 C18 118.2(4) . . ?
C22 C23 C27 118.6(4) . . ?
C19 C24 H24 107.7 . . ?
C19 C24 C26 113.4(4) . . ?
C25 C24 C19 110.5(4) . . ?
C25 C24 H24 107.7 . . ?
C25 C24 C26 109.7(5) . . ?
C26 C24 H24 107.7 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27 107.1 . . ?
C23 C27 H27A 105.0 . . ?
C23 C27 C28 110.2(4) . . ?
C23 C27 C29 111.9(5) . . ?
C23 C27 C29A 125.9(5) . . ?
C28 C27 H27 107.1 . . ?
C28 C27 H27A 105.0 . . ?
C28 C27 C29 113.2(5) . . ?
C29 C27 H27 107.1 . . ?
C29A C27 H27A 105.0 . . ?
C29A C27 C28 103.9(6) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C31 C30 P1 118.8(3) . . ?
C31 C30 C35 119.5(3) . . ?
C35 C30 P1 121.8(3) . . ?
C30 C31 H31 119.6 . . ?
C30 C31 C32 120.7(4) . . ?
C32 C31 H31 119.6 . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.5(4) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 119.9(4) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 119.4 . . ?
C33 C34 C35 121.3(4) . . ?
C35 C34 H34 119.4 . . ?
C30 C35 C34 119.0(4) . . ?
C30 C35 H35 120.5 . . ?
C34 C35 H35 120.5 . . ?
C37 C36 P1 121.4(3) . . ?
C37 C36 C41 118.8(4) . . ?
C41 C36 P1 119.7(3) . . ?
C36 C37 H37 119.9 . . ?
C36 C37 C38 120.2(4) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 120.1 . . ?
C39 C38 C37 119.7(5) . . ?
C39 C38 H38 120.1 . . ?
C38 C39 H39 119.6 . . ?
C40 C39 C38 120.8(5) . . ?
C40 C39 H39 119.6 . . ?
C39 C40 H40 120.1 . . ?
C39 C40 C41 119.8(4) . . ?
C41 C40 H40 120.1 . . ?
C36 C41 H41 119.8 . . ?
C40 C41 C36 120.5(4) . . ?
C40 C41 H41 119.8 . . ?
C47 C42 P1 118.6(4) . . ?
C47 C42 C43 120.0 . . ?
C43 C42 P1 121.3(4) . . ?
C42 C47 H47 120.0 . . ?
C46 C47 C42 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C46 H46 120.0 . . ?
C47 C46 C45 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C45 H45 120.0 . . ?
C44 C45 C46 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C44 H44 120.0 . . ?
C45 C44 C43 120.0 . . ?
C43 C44 H44 120.0 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.0 . . ?
C44 C43 H43 120.0 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C29A H29D 109.5 . . ?
C27 C29A H29E 109.5 . . ?
C27 C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
O1_1 Al1 O1_2 112.7(4) . . ?
O1_1 Al1 O1_4 106.4(4) . . ?
O1_3 Al1 O1_1 113.7(5) . . ?
O1_3 Al1 O1_2 109.1(4) . . ?
O1_3 Al1 O1_4 109.1(5) . . ?
O1_4 Al1 O1_2 105.4(3) . . ?
O1_5 Al1 O1_7 108.1(6) . . ?
O1_5 Al1 O1_8 106.1(11) . . ?
O1_6 Al1 O1_5 116.1(6) . . ?
O1_6 Al1 O1_7 109.4(10) . . ?
O1_6 Al1 O1_8 112.4(13) . . ?
O1_7 Al1 O1_8 104.0(13) . . ?
C47A C42A P1 115.3(7) . . ?
C47A C42A C43A 120.0 . . ?
C43A C42A P1 124.2(7) . . ?
C42A C47A H47A 120.0 . . ?
C42A C47A C46A 120.0 . . ?
C46A C47A H47A 120.0 . . ?
C47A C46A H46A 120.0 . . ?
C45A C46A C47A 120.0 . . ?
C45A C46A H46A 120.0 . . ?
C46A C45A H45A 120.0 . . ?
C46A C45A C44A 120.0 . . ?
C44A C45A H45A 120.0 . . ?
C45A C44A H44A 120.0 . . ?
C43A C44A C45A 120.0 . . ?
C43A C44A H44A 120.0 . . ?
C42A C43A H43A 120.0 . . ?
C44A C43A C42A 120.0 . . ?
C44A C43A H43A 120.0 . . ?
C4_1 O1_1 Al1 151.7(9) . . ?
F1_1 C1_1 F2_1 113.6(9) . . ?
F1_1 C1_1 F8_1 97.3(8) . . ?
F1_1 C1_1 C4_1 111.1(8) . . ?
F2_1 C1_1 F8_1 111.3(6) . . ?
F2_1 C1_1 C4_1 112.1(5) . . ?
F8_1 C1_1 C4_1 110.7(6) . . ?
F6_1 C2_1 C4_1 109.5(7) . . ?
F7_1 C2_1 F6_1 110.3(8) . . ?
F7_1 C2_1 F9_1 109.2(7) . . ?
F7_1 C2_1 C4_1 110.5(7) . . ?
F9_1 C2_1 F6_1 104.6(7) . . ?
F9_1 C2_1 C4_1 112.5(7) . . ?
F3_1 C3_1 F5_1 106.6(8) . . ?
F3_1 C3_1 C4_1 109.1(6) . . ?
F4_1 C3_1 F3_1 110.7(8) . . ?
F4_1 C3_1 F5_1 109.3(7) . . ?
F4_1 C3_1 C4_1 113.7(8) . . ?
F5_1 C3_1 C4_1 107.2(7) . . ?
O1_1 C4_1 C1_1 111.8(7) . . ?
O1_1 C4_1 C2_1 107.1(7) . . ?
O1_1 C4_1 C3_1 111.5(6) . . ?
C1_1 C4_1 C3_1 107.4(6) . . ?
C2_1 C4_1 C1_1 111.4(6) . . ?
C2_1 C4_1 C3_1 107.6(6) . . ?
C4_2 O1_2 Al1 151.1(6) . . ?
F2_2 C1_2 C4_2 107.5(10) . . ?
F3_2 C1_2 F2_2 105.2(11) . . ?
F3_2 C1_2 F8_2 110.1(11) . . ?
F3_2 C1_2 C4_2 111.8(10) . . ?
F8_2 C1_2 F2_2 107.6(11) . . ?
F8_2 C1_2 C4_2 114.1(9) . . ?
F5_2 C2_2 C4_2 109.4(8) . . ?
F7_2 C2_2 F5_2 100.9(8) . . ?
F7_2 C2_2 C4_2 112.6(8) . . ?
F9_2 C2_2 F5_2 109.5(8) . . ?
F9_2 C2_2 F7_2 108.5(10) . . ?
F9_2 C2_2 C4_2 115.0(8) . . ?
F1_2 C3_2 F4_2 106.1(9) . . ?
F1_2 C3_2 F6_2 105.9(10) . . ?
F1_2 C3_2 C4_2 115.2(8) . . ?
F4_2 C3_2 F6_2 107.0(9) . . ?
F4_2 C3_2 C4_2 112.8(9) . . ?
F6_2 C3_2 C4_2 109.2(8) . . ?
O1_2 C4_2 C1_2 111.8(8) . . ?
O1_2 C4_2 C2_2 105.8(7) . . ?
O1_2 C4_2 C3_2 110.1(7) . . ?
C1_2 C4_2 C2_2 109.2(7) . . ?
C3_2 C4_2 C1_2 112.4(8) . . ?
C3_2 C4_2 C2_2 107.1(8) . . ?
C4_3 O1_3 Al1 147.4(7) . . ?
F3_3 C1_3 F4_3 113.6(13) . . ?
F3_3 C1_3 F5_3 91.7(13) . . ?
F3_3 C1_3 C4_3 117.7(12) . . ?
F4_3 C1_3 C4_3 114.3(8) . . ?
F5_3 C1_3 F4_3 104.2(12) . . ?
F5_3 C1_3 C4_3 112.2(10) . . ?
F6_3 C2_3 C4_3 111.0(10) . . ?
F7_3 C2_3 F6_3 95.6(13) . . ?
F7_3 C2_3 C4_3 108.8(12) . . ?
F9_3 C2_3 F6_3 114.5(13) . . ?
F9_3 C2_3 F7_3 107.3(13) . . ?
F9_3 C2_3 C4_3 117.2(10) . . ?
F1_3 C3_3 F2_3 120.9(15) . . ?
F1_3 C3_3 C4_3 110.9(11) . . ?
F2_3 C3_3 C4_3 108.7(10) . . ?
F8_3 C3_3 F1_3 95.9(12) . . ?
F8_3 C3_3 F2_3 100.8(14) . . ?
F8_3 C3_3 C4_3 119.7(13) . . ?
O1_3 C4_3 C1_3 109.7(9) . . ?
O1_3 C4_3 C2_3 113.1(8) . . ?
O1_3 C4_3 C3_3 104.8(7) . . ?
C2_3 C4_3 C1_3 109.6(9) . . ?
C2_3 C4_3 C3_3 115.0(10) . . ?
C3_3 C4_3 C1_3 104.2(9) . . ?
C1_4 O1_4 Al1 153.0(7) . . ?
O1_4 C1_4 C2_4 112.3(8) . . ?
O1_4 C1_4 C3_4 111.7(8) . . ?
O1_4 C1_4 C4_4 108.5(7) . . ?
C3_4 C1_4 C2_4 106.5(7) . . ?
C4_4 C1_4 C2_4 109.0(8) . . ?
C4_4 C1_4 C3_4 108.8(9) . . ?
F1_4 C2_4 F2_4 105.9(11) . . ?
F1_4 C2_4 F3_4 108.6(12) . . ?
F1_4 C2_4 C1_4 109.2(7) . . ?
F2_4 C2_4 C1_4 111.0(14) . . ?
F3_4 C2_4 F2_4 107.2(10) . . ?
F3_4 C2_4 C1_4 114.5(8) . . ?
F4_4 C3_4 F5_4 104.0(9) . . ?
F4_4 C3_4 C1_4 110.6(9) . . ?
F5_4 C3_4 C1_4 112.4(10) . . ?
F6_4 C3_4 F4_4 107.0(12) . . ?
F6_4 C3_4 F5_4 111.1(10) . . ?
F6_4 C3_4 C1_4 111.4(10) . . ?
F7_4 C4_4 C1_4 109.3(11) . . ?
F8_4 C4_4 F7_4 108.5(12) . . ?
F8_4 C4_4 F9_4 109.5(11) . . ?
F8_4 C4_4 C1_4 112.2(10) . . ?
F9_4 C4_4 F7_4 102.4(11) . . ?
F9_4 C4_4 C1_4 114.4(10) . . ?
C1_5 O1_5 Al1 144.3(9) . . ?
O1_5 C1_5 C2_5 105.7(10) . . ?
O1_5 C1_5 C3_5 110.5(11) . . ?
O1_5 C1_5 C4_5 110.9(11) . . ?
C3_5 C1_5 C2_5 108.8(10) . . ?
C3_5 C1_5 C4_5 109.3(10) . . ?
C4_5 C1_5 C2_5 111.6(11) . . ?
F1_5 C2_5 C1_5 108.0(12) . . ?
F2_5 C2_5 C1_5 110.6(9) . . ?
F2_5 C2_5 F1_5 105.9(11) . . ?
F2_5 C2_5 F3_5 111.5(13) . . ?
F3_5 C2_5 C1_5 108.3(11) . . ?
F3_5 C2_5 F1_5 112.6(12) . . ?
F4_5 C3_5 C1_5 110.5(12) . . ?
F4_5 C3_5 F5_5 111.4(15) . . ?
F4_5 C3_5 F6_5 107.5(12) . . ?
F5_5 C3_5 C1_5 113.0(14) . . ?
F5_5 C3_5 F6_5 103.9(13) . . ?
F6_5 C3_5 C1_5 110.3(11) . . ?
F7_5 C4_5 C1_5 111.9(11) . . ?
F7_5 C4_5 F8_5 112.0(13) . . ?
F7_5 C4_5 F9_5 106.9(12) . . ?
F8_5 C4_5 C1_5 107.1(11) . . ?
F9_5 C4_5 C1_5 108.6(11) . . ?
F9_5 C4_5 F8_5 110.3(12) . . ?
C1_6 O1_6 Al1 151.1(13) . . ?
O1_6 C1_6 C2_6 111.0(12) . . ?
O1_6 C1_6 C3_6 104.6(11) . . ?
O1_6 C1_6 C4_6 107.6(13) . . ?
C2_6 C1_6 C3_6 110.1(11) . . ?
C2_6 C1_6 C4_6 113.7(11) . . ?
C4_6 C1_6 C3_6 109.3(11) . . ?
F1_6 C2_6 C1_6 110.5(11) . . ?
F1_6 C2_6 F2_6 106.0(13) . . ?
F2_6 C2_6 C1_6 109.8(13) . . ?
F3_6 C2_6 C1_6 113.4(13) . . ?
F3_6 C2_6 F1_6 108.2(13) . . ?
F3_6 C2_6 F2_6 108.6(14) . . ?
F4_6 C3_6 C1_6 107.8(12) . . ?
F5_6 C3_6 C1_6 108.2(13) . . ?
F5_6 C3_6 F4_6 117.4(15) . . ?
F5_6 C3_6 F6_6 106.8(13) . . ?
F6_6 C3_6 C1_6 110.9(11) . . ?
F6_6 C3_6 F4_6 105.7(12) . . ?
F7_6 C4_6 C1_6 110.5(14) . . ?
F8_6 C4_6 C1_6 109.3(12) . . ?
F8_6 C4_6 F7_6 108.7(14) . . ?
F8_6 C4_6 F9_6 109.7(17) . . ?
F9_6 C4_6 C1_6 108(2) . . ?
F9_6 C4_6 F7_6 111(2) . . ?
C1_7 O1_7 Al1 165.2(16) . . ?
O1_7 C1_7 C2_7 107.0(9) . . ?
O1_7 C1_7 C3_7 113.6(11) . . ?
O1_7 C1_7 C4_7 108.9(10) . . ?
C2_7 C1_7 C3_7 106.0(8) . . ?
C2_7 C1_7 C4_7 113.8(9) . . ?
C4_7 C1_7 C3_7 107.7(8) . . ?
F1_7 C2_7 C1_7 115.2(9) . . ?
F2_7 C2_7 C1_7 112.7(10) . . ?
F2_7 C2_7 F1_7 106.4(11) . . ?
F2_7 C2_7 F3_7 111.5(13) . . ?
F3_7 C2_7 C1_7 110.8(9) . . ?
F3_7 C2_7 F1_7 99.5(12) . . ?
F4_7 C3_7 C1_7 110.2(9) . . ?
F4_7 C3_7 F5_7 106.6(10) . . ?
F5_7 C3_7 C1_7 106.8(8) . . ?
F6_7 C3_7 C1_7 113.0(8) . . ?
F6_7 C3_7 F4_7 111.3(10) . . ?
F6_7 C3_7 F5_7 108.6(9) . . ?
F7_7 C4_7 C1_7 103.6(12) . . ?
F8_7 C4_7 C1_7 107.9(11) . . ?
F8_7 C4_7 F7_7 112.7(14) . . ?
F8_7 C4_7 F9_7 102.6(12) . . ?
F9_7 C4_7 C1_7 110.0(10) . . ?
F9_7 C4_7 F7_7 119.7(15) . . ?
C1_8 O1_8 Al1 157(2) . . ?
O1_8 C1_8 C2_8 107.6(18) . . ?
O1_8 C1_8 C3_8 109.5(16) . . ?
O1_8 C1_8 C4_8 110.3(13) . . ?
C2_8 C1_8 C3_8 109.8(12) . . ?
C4_8 C1_8 C2_8 104.5(12) . . ?
C4_8 C1_8 C3_8 114.7(12) . . ?
F1_8 C2_8 C1_8 104.0(15) . . ?
F2_8 C2_8 C1_8 121.2(14) . . ?
F2_8 C2_8 F1_8 106.1(14) . . ?
F3_8 C2_8 C1_8 104.5(14) . . ?
F3_8 C2_8 F1_8 108.6(17) . . ?
F3_8 C2_8 F2_8 111.8(14) . . ?
F4_8 C3_8 C1_8 109.5(13) . . ?
F4_8 C3_8 F5_8 110.1(13) . . ?
F4_8 C3_8 F6_8 105.6(13) . . ?
F5_8 C3_8 C1_8 101.5(12) . . ?
F6_8 C3_8 C1_8 111.4(13) . . ?
F6_8 C3_8 F5_8 118.7(14) . . ?
F7_8 C4_8 C1_8 102.2(15) . . ?
F7_8 C4_8 F8_8 114.8(17) . . ?
F7_8 C4_8 F9_8 119.4(18) . . ?
F8_8 C4_8 C1_8 108.4(14) . . ?
F9_8 C4_8 C1_8 110.2(14) . . ?
F9_8 C4_8 F8_8 101.7(14) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.500 0.000 0.000 243.3 49.3 ?


_olex2_submission_special_instructions 'No special instructions were received'
