#------------------------------------------------------------------------------
#$Date: 2019-11-24 01:44:37 +0100 (Sun 24 de Nov de 2019) $
#$Revision: 236318 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/65/7236576.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7236576
loop_
_publ_author_name
'Zhao-Karger, Zhirong'
'Gil Bardaji, Maria Elisa'
'Fuhr, Olaf'
'Fichtner, Maximilian'
_publ_section_title
;
 A new class of non-corrosive, highly efficient electrolytes for
 rechargeable magnesium batteries
;
_journal_issue                   22
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              10815
_journal_paper_doi               10.1039/C7TA02237A
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         'C12 H30 Mg O6, 2(C12 H4 B F24 O4)'
_chemical_formula_sum            'C36 H38 B2 F48 Mg O14'
_chemical_formula_weight         1652.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2017-01-12
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_audit_update_record
;
2017-03-12 deposited with the CCDC.
2017-04-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.575(4)
_cell_angle_gamma                90
_cell_formula_units_Z            20
_cell_length_a                   22.0442(11)
_cell_length_b                   66.069(3)
_cell_length_c                   22.1563(11)
_cell_measurement_reflns_used    31556
_cell_measurement_temperature    130.15
_cell_measurement_theta_max      60.60
_cell_measurement_theta_min      2.20
_cell_volume                     30928(3)
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      130.15
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            DECTRIS
_diffrn_measured_fraction_theta_full 0.652
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device       '4-circle goniometer'
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '2.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'secondary plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 0.652
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       67
_diffrn_reflns_limit_k_min       -70
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36942
_diffrn_reflns_point_group_measured_fraction_full 0.652
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         55.097
_diffrn_reflns_theta_min         2.195
_diffrn_source                   'Cu Genix 3D'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_target            Cu
_diffrn_source_type              'microfocus sealed X-ray tube'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    2.141
_exptl_absorpt_correction_T_max  0.8382
_exptl_absorpt_correction_T_min  0.6407
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_description       block
_exptl_crystal_F_000             16400
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.220
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2130
_refine_ls_number_reflns         18274
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.1321
_refine_ls_R_factor_gt           0.1032
_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)+(0.0297P)²+760.9955P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2149
_refine_ls_wR_factor_ref         0.2278
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13195
_reflns_number_total             18274
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ta02237a2.cif
_cod_data_source_block           mgb-hfip-1a
_cod_database_code               7236576
_shelxl_version_number           2013-4
_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.
;
_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
 O20-C39 = O20-C40 = O21-C41 = O21-C42 = O19-C38 = O19-C37 = O18-C36 = O18-C35
 1.43 with sigma of 0.02
 O17-C34 = O17-C33 = O16-C32 = O16-C31
 1.43 with sigma of 0.02
 C36-C37 = C41-C40 = C32-C33
 1.54 with sigma of 0.02
 C53-C52 = C49-C48 = C44-C45
 1.54 with sigma of 0.02
 O23-C46 = O23-C45 = O22-C44 = O22-C43 = O24-C47 = O24-C48 = O25-C49 = O25-C50
 1.43 with sigma of 0.02
 O27-C54 = O27-C53 = O26-C52 = O26-C51
 1.43 with sigma of 0.02
 C21-C20 = C24-C25 = C29-C28
 1.54 with sigma of 0.02
 O15-C30 = O14-C28 = O15-C29 = O10-C19 = O10-C20 = O11-C21 = O11-C22 = O12-C23
 1.43 with sigma of 0.02
 O12-C24 = O13-C25 = O13-C26
 1.43 with sigma of 0.02
 C16-C17 = C8-C9 = C13-C12
 1.54 with sigma of 0.02
 O8-C15 = O9-C18 = O5-C10 = O6-C11 = O7-C14 = O14-C27
 1.43 with sigma of 0.02
 C16-C15
 2.5 with sigma of 0.02
 O4-C7
 1.43 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uiso(O20) = Uiso(O16) = Uiso(O17) = Uiso(O19) = Uiso(O21) = Uiso(O18)
Uiso(C38) = Uiso(C35) = Uiso(C42) = Uiso(C39) = Uiso(C34) = Uiso(C31)
Uiso(C36) = Uiso(C37) = Uiso(C33) = Uiso(C32) = Uiso(C40) = Uiso(C41)
Uiso(C47) = Uiso(C51) = Uiso(C46) = Uiso(C54) = Uiso(C43) = Uiso(C50)
Uiso(C48) = Uiso(C49) = Uiso(C44) = Uiso(C45) = Uiso(C52) = Uiso(C53)
Uiso(O24) = Uiso(O22) = Uiso(O25) = Uiso(O27) = Uiso(O26) = Uiso(O23)
Uiso(O10) = Uiso(O11) = Uiso(O12) = Uiso(O13) = Uiso(O14) = Uiso(O15)
Uiso(C28) = Uiso(C29) = Uiso(C25) = Uiso(C24) = Uiso(C21) = Uiso(C20)
Uiso(C30) = Uiso(C27) = Uiso(C19) = Uiso(C22) = Uiso(C23) = Uiso(C26)
Uiso(O6) = Uiso(O5) = Uiso(O8) = Uiso(O7) = Uiso(O9) = Uiso(O4)
Uiso(C13) = Uiso(C12) = Uiso(C8) = Uiso(C9) = Uiso(C17) = Uiso(C16)
Uiso(C14) = Uiso(C11) = Uiso(C7) = Uiso(C10) = Uiso(C18) = Uiso(C15)
4. Others
 Fixed Sof: O4(0.5) O5(0.5) O6(0.5) O7(0.5) O8(0.5) O9(0.5) C7(0.5) H7A(0.5)
 H7B(0.5) H7C(0.5) C8(0.5) H8A(0.5) H8B(0.5) C9(0.5) H9A(0.5) H9B(0.5) C10(0.5)
 H10A(0.5) H10B(0.5) H10C(0.5) C11(0.5) H11A(0.5) H11B(0.5) H11C(0.5) C12(0.5)
 H12A(0.5) H12B(0.5) C13(0.5) H13A(0.5) H13B(0.5) C14(0.5) H14A(0.5) H14B(0.5)
 H14C(0.5) C15(0.5) H15A(0.5) H15B(0.5) H15C(0.5) C16(0.5) H16A(0.5) H16B(0.5)
 C17(0.5) H17A(0.5) H17B(0.5) C18(0.5) H18A(0.5) H18B(0.5) H18C(0.5) O10(0.5)
 O11(0.5) O12(0.5) O13(0.5) O14(0.5) O15(0.5) C19(0.5) H19A(0.5) H19B(0.5)
 H19C(0.5) C20(0.5) H20A(0.5) H20B(0.5) C21(0.5) H21A(0.5) H21B(0.5) C22(0.5)
 H22A(0.5) H22B(0.5) H22C(0.5) C23(0.5) H23A(0.5) H23B(0.5) H23C(0.5) C24(0.5)
 H24A(0.5) H24B(0.5) C25(0.5) H25A(0.5) H25B(0.5) C26(0.5) H26A(0.5) H26B(0.5)
 H26C(0.5) C27(0.5) H27A(0.5) H27B(0.5) H27C(0.5) C28(0.5) H28A(0.5) H28B(0.5)
 C29(0.5) H29A(0.5) H29B(0.5) C30(0.5) H30A(0.5) H30B(0.5) H30C(0.5) O16(0.5)
 O17(0.5) O18(0.5) O19(0.5) O20(0.5) O21(0.5) C31(0.5) H31A(0.5) H31B(0.5)
 H31C(0.5) C32(0.5) H32A(0.5) H32B(0.5) C33(0.5) H33A(0.5) H33B(0.5) C34(0.5)
 H34A(0.5) H34B(0.5) H34C(0.5) C35(0.5) H35A(0.5) H35B(0.5) H35C(0.5) C36(0.5)
 H36A(0.5) H36B(0.5) C37(0.5) H37A(0.5) H37B(0.5) C38(0.5) H38A(0.5) H38B(0.5)
 H38C(0.5) C39(0.5) H39A(0.5) H39B(0.5) H39C(0.5) C40(0.5) H40A(0.5) H40B(0.5)
 C41(0.5) H41A(0.5) H41B(0.5) C42(0.5) H42A(0.5) H42B(0.5) H42C(0.5) O22(0.5)
 O23(0.5) O24(0.5) O25(0.5) O26(0.5) O27(0.5) C43(0.5) H43A(0.5) H43B(0.5)
 H43C(0.5) C44(0.5) H44A(0.5) H44B(0.5) C45(0.5) H45A(0.5) H45B(0.5) C46(0.5)
 H46A(0.5) H46B(0.5) H46C(0.5) C47(0.5) H47A(0.5) H47B(0.5) H47C(0.5) C48(0.5)
 H48A(0.5) H48B(0.5) C49(0.5) H49A(0.5) H49B(0.5) C50(0.5) H50A(0.5) H50B(0.5)
 H50C(0.5) C51(0.5) H51A(0.5) H51B(0.5) H51C(0.5) C52(0.5) H52A(0.5) H52B(0.5)
 C53(0.5) H53A(0.5) H53B(0.5) C54(0.5) H54A(0.5) H54B(0.5) H54C(0.5) F73A(0.5)
 F74A(0.5) F75A(0.5) F76A(0.5) F77A(0.5) F78A(0.5) F79A(0.5) F80A(0.5)
 F81A(0.5) F82A(0.5) F83A(0.5) F84A(0.5) C91A(0.5) H91A(0.5) C92A(0.5)
 C93A(0.5) C94A(0.5) H94A(0.5) C95A(0.5) C96A(0.5) F25A(0.5) F26A(0.5)
 F27A(0.5) F28A(0.5) F29A(0.5) F30A(0.5) C67A(0.5) H67A(0.5) C68A(0.5)
 C69A(0.5) F49A(0.5) F50A(0.5) F51A(0.5) F52A(0.5) F53A(0.5) F54A(0.5)
 F61A(0.5) F62A(0.5) F63A(0.5) F64A(0.5) F65A(0.5) F66A(0.5) C79A(0.5)
 H79A(0.5) C80A(0.5) C81A(0.5) H85(0.5) H85A(0.5) C86A(0.5) C87A(0.5) C109(0.5)
 H109(0.5) C110(0.5) C111(0.5) F109(0.5) F110(0.5) F111(0.5) F112(0.5)
 F113(0.5) F114(0.5) C91B(0.5) H91B(0.5) F76B(0.5) F77B(0.5) C93B(0.5)
 F78B(0.5) F73B(0.5) F75B(0.5) C92B(0.5) F74B(0.5) F83B(0.5) F82B(0.5)
 C96B(0.5) C94B(0.5) H94B(0.5) F79B(0.5) F81B(0.5) F80B(0.5) C95B(0.5)
 F84B(0.5) F54B(0.5) F50B(0.5) F49B(0.5) F53B(0.5) F52B(0.5) F51B(0.5)
 C79B(0.5) H79B(0.5) C80B(0.5) C81B(0.5) F66B(0.5) F64B(0.5) F65B(0.5)
 C87B(0.5) F62B(0.5) F63B(0.5) F61B(0.5) C86B(0.5) F25B(0.5) F30B(0.5)
 F26B(0.5) F28B(0.5) F29B(0.5) F27B(0.5) C67B(0.5) H67B(0.5) C69B(0.5)
 C68B(0.5) F13B(0.5) F09B(0.5) F14B(0.5) F10B(0.5) F11B(0.5) C11B(0.5)
 C10B(0.5) F12B(0.5) C09B(0.5) H09B(0.5)
5.a Ternary CH refined with riding coordinates:
 C55(H55), C58(H58), C61(H61), C64(H64), C91A(H91A), C94A(H94A), C97(H97),
 C100(H100), C67A(H67A), C70(H70), C73(H73), C76(H76), C79A(H79A), C82(H82),
 C85(H85), C85(H85A), C88(H88), C103(H103), C106(H106), C109(H109), C112(H112),
 C91B(H91B), C94B(H94B), C79B(H79B), C67B(H67B), C09B(H09B)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C4(H4A,H4B), C6(H6A,H6B), C8(H8A,H8B), C9(H9A,H9B), C12(H12A,
 H12B), C13(H13A,H13B), C16(H16A,H16B), C17(H17A,H17B), C20(H20A,H20B),
 C21(H21A,H21B), C24(H24A,H24B), C25(H25A,H25B), C28(H28A,H28B), C29(H29A,H29B),
  C32(H32A,H32B), C33(H33A,H33B), C36(H36A,H36B), C37(H37A,H37B), C40(H40A,
 H40B), C41(H41A,H41B), C44(H44A,H44B), C45(H45A,H45B), C48(H48A,H48B),
 C49(H49A,H49B), C52(H52A,H52B), C53(H53A,H53B)
5.c Me refined with riding coordinates:
 C7(H7A,H7B,H7C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C14(H14A,H14B,
 H14C), C15(H15A,H15B,H15C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C22(H22A,
 H22B,H22C), C23(H23A,H23B,H23C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C),
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C34(H34A,H34B,H34C), C35(H35A,H35B,
 H35C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C42(H42A,H42B,H42C), C43(H43A,
 H43B,H43C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C50(H50A,H50B,H50C),
 C51(H51A,H51B,H51C), C54(H54A,H54B,H54C)
5.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.0000 0.25216(6) 0.7500 0.0212(9) Uani 1 2 d S T P . .
O1 O -0.0582(3) 0.27646(9) 0.7154(3) 0.0293(15) Uani 1 1 d . . . . .
O2 O 0.0257(3) 0.24888(9) 0.6677(3) 0.0317(15) Uani 1 1 d . . . . .
O3 O -0.0733(3) 0.23149(10) 0.7233(3) 0.0418(18) Uani 1 1 d . . . . .
C1 C -0.1274(5) 0.27644(18) 0.6926(5) 0.050(3) Uani 1 1 d . . . . .
H1A H -0.1421 0.2634 0.6723 0.076 Uiso 1 1 calc GR . . . .
H1B H -0.1416 0.2874 0.6621 0.076 Uiso 1 1 calc GR . . . .
H1C H -0.1449 0.2784 0.7282 0.076 Uiso 1 1 calc GR . . . .
C2 C -0.0355(5) 0.29548(14) 0.7439(5) 0.038(2) Uani 1 1 d . . . . .
H2A H -0.0465 0.2971 0.7840 0.045 Uiso 1 1 calc R . . . .
H2B H -0.0547 0.3068 0.7155 0.045 Uiso 1 1 calc R . . . .
C3 C 0.0129(5) 0.26202(15) 0.6138(4) 0.039(3) Uani 1 1 d . . . . .
H3A H -0.0219 0.2712 0.6144 0.058 Uiso 1 1 calc GR . . . .
H3B H 0.0009 0.2539 0.5753 0.058 Uiso 1 1 calc GR . . . .
H3C H 0.0508 0.2699 0.6151 0.058 Uiso 1 1 calc GR . . . .
C4 C 0.0833(5) 0.23751(17) 0.6744(5) 0.051(3) Uani 1 1 d . . . . .
H4A H 0.1203 0.2467 0.6863 0.061 Uiso 1 1 calc R . . . .
H4B H 0.0822 0.2309 0.6341 0.061 Uiso 1 1 calc R . . . .
C5 C -0.0958(6) 0.22030(19) 0.6652(6) 0.064(4) Uani 1 1 d . . . . .
H5A H -0.0832 0.2273 0.6317 0.096 Uiso 1 1 calc GR . . . .
H5B H -0.1421 0.2193 0.6537 0.096 Uiso 1 1 calc GR . . . .
H5C H -0.0775 0.2067 0.6707 0.096 Uiso 1 1 calc GR . . . .
C6 C -0.0886(6) 0.22208(17) 0.7762(5) 0.059(3) Uani 1 1 d . . . . .
H6A H -0.0590 0.2108 0.7927 0.070 Uiso 1 1 calc R . . . .
H6B H -0.1322 0.2166 0.7626 0.070 Uiso 1 1 calc R . . . .
Mg2 Mg 0.0000 0.05014(6) 0.7500 0.0194(9) Uani 1 2 d S T P . .
O4 O -0.0942(6) 0.04362(18) 0.7318(6) 0.0253(13) Uiso 0.5 1 d D . . A -1
O5 O 0.0022(6) 0.01929(14) 0.7655(4) 0.0253(13) Uiso 0.5 1 d D . . A -1
O6 O 0.0173(6) 0.05707(18) 0.8445(5) 0.0253(13) Uiso 0.5 1 d D . . A -1
O7 O 0.0140(5) 0.08103(14) 0.7512(7) 0.0253(13) Uiso 0.5 1 d D . . A -1
O8 O 0.0963(6) 0.05039(18) 0.7540(5) 0.0253(13) Uiso 0.5 1 d D . . A -1
O9 O -0.0013(5) 0.04920(19) 0.6553(5) 0.0253(13) Uiso 0.5 1 d D . . A -1
C7 C -0.1441(8) 0.0579(3) 0.7325(10) 0.037(2) Uiso 0.5 1 d D . . A -1
H7A H -0.1353 0.0710 0.7156 0.056 Uiso 0.5 1 calc R . . A -1
H7B H -0.1459 0.0598 0.7758 0.056 Uiso 0.5 1 calc R . . A -1
H7C H -0.1848 0.0527 0.7065 0.056 Uiso 0.5 1 calc R . . A -1
C8 C -0.1072(9) 0.0245(3) 0.7566(10) 0.037(2) Uiso 0.5 1 d D . . A -1
H8A H -0.1510 0.0201 0.7353 0.045 Uiso 0.5 1 calc R . . A -1
H8B H -0.1021 0.0256 0.8023 0.045 Uiso 0.5 1 calc R . . A -1
C9 C -0.0599(10) 0.0095(3) 0.7444(11) 0.037(2) Uiso 0.5 1 d D . . A -1
H9A H -0.0601 -0.0032 0.7681 0.045 Uiso 0.5 1 calc R . . A -1
H9B H -0.0705 0.0062 0.6989 0.045 Uiso 0.5 1 calc R . . A -1
C10 C 0.0533(9) 0.0055(3) 0.7706(10) 0.037(2) Uiso 0.5 1 d D . . A -1
H10A H 0.0936 0.0127 0.7848 0.056 Uiso 0.5 1 calc R . . A -1
H10B H 0.0494 -0.0007 0.7294 0.056 Uiso 0.5 1 calc R . . A -1
H10C H 0.0519 -0.0052 0.8011 0.056 Uiso 0.5 1 calc R . . A -1
C11 C 0.0153(11) 0.0429(3) 0.8933(9) 0.037(2) Uiso 0.5 1 d D . . A -1
H11A H 0.0321 0.0298 0.8846 0.056 Uiso 0.5 1 calc R . . A -1
H11B H -0.0285 0.0412 0.8944 0.056 Uiso 0.5 1 calc R . . A -1
H11C H 0.0411 0.0480 0.9341 0.056 Uiso 0.5 1 calc R . . A -1
C12 C -0.0068(10) 0.0762(3) 0.8558(9) 0.037(2) Uiso 0.5 1 d D . . A -1
H12A H 0.0133 0.0805 0.8998 0.045 Uiso 0.5 1 calc R . . A -1
H12B H -0.0531 0.0753 0.8492 0.045 Uiso 0.5 1 calc R . . A -1
C13 C 0.0078(14) 0.0915(4) 0.8102(10) 0.037(2) Uiso 0.5 1 d D . . A -1
H13A H -0.0264 0.1017 0.7986 0.045 Uiso 0.5 1 calc R . . A -1
H13B H 0.0478 0.0986 0.8312 0.045 Uiso 0.5 1 calc R . . A -1
C14 C -0.0163(13) 0.0943(4) 0.6993(9) 0.037(2) Uiso 0.5 1 d D . . A -1
H14A H -0.0136 0.0882 0.6597 0.056 Uiso 0.5 1 calc R . . A -1
H14B H 0.0051 0.1074 0.7052 0.056 Uiso 0.5 1 calc R . . A -1
H14C H -0.0608 0.0961 0.6977 0.056 Uiso 0.5 1 calc R . . A -1
C15 C 0.1476(8) 0.0561(3) 0.8097(7) 0.037(2) Uiso 0.5 1 d D . . A -1
H15A H 0.1363 0.0522 0.8478 0.056 Uiso 0.5 1 calc R . . A -1
H15B H 0.1540 0.0708 0.8097 0.056 Uiso 0.5 1 calc R . . A -1
H15C H 0.1866 0.0492 0.8088 0.056 Uiso 0.5 1 calc R . . A -1
C16 C 0.1087(9) 0.0557(3) 0.6942(7) 0.037(2) Uiso 0.5 1 d D . . A -1
H16A H 0.1516 0.0513 0.6942 0.045 Uiso 0.5 1 calc R . . A -1
H16B H 0.1050 0.0704 0.6869 0.045 Uiso 0.5 1 calc R . . A -1
C17 C 0.0586(8) 0.0444(3) 0.6446(9) 0.037(2) Uiso 0.5 1 d D . . A -1
H17A H 0.0589 0.0488 0.6019 0.045 Uiso 0.5 1 calc R . . A -1
H17B H 0.0664 0.0297 0.6483 0.045 Uiso 0.5 1 calc R . . A -1
C18 C -0.0543(9) 0.0438(3) 0.6023(8) 0.037(2) Uiso 0.5 1 d D . . A -1
H18A H -0.0939 0.0473 0.6116 0.056 Uiso 0.5 1 calc R . . A -1
H18B H -0.0534 0.0292 0.5944 0.056 Uiso 0.5 1 calc R . . A -1
H18C H -0.0515 0.0513 0.5649 0.056 Uiso 0.5 1 calc R . . A -1
Mg3 Mg 0.0000 0.15146(6) 0.2500 0.0222(9) Uani 1 2 d S T P . .
O10 O -0.0035(10) 0.1281(3) 0.3078(10) 0.096(3) Uiso 0.5 1 d D . . B -1
O11 O 0.0880(11) 0.1476(3) 0.3145(10) 0.096(3) Uiso 0.5 1 d D . . B -1
O12 O 0.0382(11) 0.1313(3) 0.1986(11) 0.096(3) Uiso 0.5 1 d D . . B -1
O13 O 0.0329(10) 0.1712(3) 0.1849(11) 0.096(3) Uiso 0.5 1 d D . . B -1
O14 O -0.0728(11) 0.1564(3) 0.1734(11) 0.096(3) Uiso 0.5 1 d D . . B -1
O15 O -0.0518(10) 0.1721(3) 0.2797(10) 0.096(3) Uiso 0.5 1 d D . . B -1
C19 C -0.0714(11) 0.1217(5) 0.3034(15) 0.089(4) Uiso 0.5 1 d D . . B -1
H19A H -0.0986 0.1241 0.2605 0.133 Uiso 0.5 1 calc R . . B -1
H19B H -0.0870 0.1296 0.3332 0.133 Uiso 0.5 1 calc R . . B -1
H19C H -0.0721 0.1073 0.3136 0.133 Uiso 0.5 1 calc R . . B -1
C20 C 0.0465(12) 0.1262(5) 0.3661(13) 0.092(4) Uiso 0.5 1 d D . . B -1
H20A H 0.0591 0.1118 0.3706 0.110 Uiso 0.5 1 calc R . . B -1
H20B H 0.0277 0.1293 0.4006 0.110 Uiso 0.5 1 calc R . . B -1
C21 C 0.1064(14) 0.1385(5) 0.3779(13) 0.092(4) Uiso 0.5 1 d D . . B -1
H21A H 0.1110 0.1486 0.4119 0.110 Uiso 0.5 1 calc R . . B -1
H21B H 0.1449 0.1300 0.3860 0.110 Uiso 0.5 1 calc R . . B -1
C22 C 0.1365(14) 0.1636(4) 0.3215(15) 0.089(4) Uiso 0.5 1 d D . . B -1
H22A H 0.1294 0.1709 0.2817 0.133 Uiso 0.5 1 calc R . . B -1
H22B H 0.1787 0.1574 0.3328 0.133 Uiso 0.5 1 calc R . . B -1
H22C H 0.1337 0.1730 0.3547 0.133 Uiso 0.5 1 calc R . . B -1
C23 C 0.0517(15) 0.1104(4) 0.2176(15) 0.089(4) Uiso 0.5 1 d D . . B -1
H23A H 0.0137 0.1041 0.2241 0.133 Uiso 0.5 1 calc R . . B -1
H23B H 0.0861 0.1099 0.2570 0.133 Uiso 0.5 1 calc R . . B -1
H23C H 0.0642 0.1031 0.1847 0.133 Uiso 0.5 1 calc R . . B -1
C24 C 0.0896(12) 0.1423(4) 0.1875(14) 0.092(4) Uiso 0.5 1 d D . . B -1
H24A H 0.1148 0.1336 0.1675 0.110 Uiso 0.5 1 calc R . . B -1
H24B H 0.1177 0.1477 0.2275 0.110 Uiso 0.5 1 calc R . . B -1
C25 C 0.0591(15) 0.1596(4) 0.1438(13) 0.092(4) Uiso 0.5 1 d D . . B -1
H25A H 0.0908 0.1674 0.1296 0.110 Uiso 0.5 1 calc R . . B -1
H25B H 0.0258 0.1546 0.1066 0.110 Uiso 0.5 1 calc R . . B -1
C26 C -0.0199(13) 0.1858(4) 0.1646(15) 0.089(4) Uiso 0.5 1 d D . . B -1
H26A H -0.0288 0.1917 0.2017 0.133 Uiso 0.5 1 calc R . . B -1
H26B H -0.0577 0.1787 0.1391 0.133 Uiso 0.5 1 calc R . . B -1
H26C H -0.0083 0.1965 0.1396 0.133 Uiso 0.5 1 calc R . . B -1
C27 C -0.0812(16) 0.1391(5) 0.1266(15) 0.089(4) Uiso 0.5 1 d D . . B -1
H27A H -0.0416 0.1314 0.1349 0.133 Uiso 0.5 1 calc R . . B -1
H27B H -0.0920 0.1446 0.0837 0.133 Uiso 0.5 1 calc R . . B -1
H27C H -0.1152 0.1302 0.1308 0.133 Uiso 0.5 1 calc R . . B -1
C28 C -0.1173(15) 0.1724(4) 0.1813(13) 0.092(4) Uiso 0.5 1 d D . . B -1
H28A H -0.1599 0.1702 0.1518 0.110 Uiso 0.5 1 calc R . . B -1
H28B H -0.1021 0.1859 0.1734 0.110 Uiso 0.5 1 calc R . . B -1
C29 C -0.1193(11) 0.1705(5) 0.2514(12) 0.092(4) Uiso 0.5 1 d D . . B -1
H29A H -0.1429 0.1817 0.2639 0.110 Uiso 0.5 1 calc R . . B -1
H29B H -0.1364 0.1573 0.2601 0.110 Uiso 0.5 1 calc R . . B -1
C30 C -0.0277(15) 0.1844(5) 0.3384(12) 0.089(4) Uiso 0.5 1 d D . . B -1
H30A H 0.0187 0.1841 0.3519 0.133 Uiso 0.5 1 calc R . . B -1
H30B H -0.0439 0.1788 0.3718 0.133 Uiso 0.5 1 calc R . . B -1
H30C H -0.0422 0.1985 0.3299 0.133 Uiso 0.5 1 calc R . . B -1
Mg4 Mg 0.5000 0.04875(6) 0.2500 0.0204(9) Uani 1 2 d S T P . .
O16 O 0.4763(5) 0.0708(2) 0.3037(6) 0.0290(13) Uiso 0.5 1 d D . . C -1
O17 O 0.5698(6) 0.04583(18) 0.3325(6) 0.0290(13) Uiso 0.5 1 d D . . C -1
O18 O 0.5473(6) 0.06839(19) 0.2044(6) 0.0290(13) Uiso 0.5 1 d D . . C -1
O19 O 0.5443(6) 0.02923(18) 0.2015(6) 0.0290(13) Uiso 0.5 1 d D . . C -1
O20 O 0.4455(6) 0.02621(19) 0.2712(6) 0.0290(13) Uiso 0.5 1 d D . . C -1
O21 O 0.4160(6) 0.05140(19) 0.1785(6) 0.0290(13) Uiso 0.5 1 d D . . C -1
C31 C 0.4140(8) 0.0800(3) 0.2938(10) 0.046(3) Uiso 0.5 1 d D . . C -1
H31A H 0.3930 0.0811 0.2486 0.069 Uiso 0.5 1 calc R . . C -1
H31B H 0.4187 0.0935 0.3129 0.069 Uiso 0.5 1 calc R . . C -1
H31C H 0.3883 0.0715 0.3134 0.069 Uiso 0.5 1 calc R . . C -1
C32 C 0.5069(8) 0.0692(3) 0.3701(8) 0.043(2) Uiso 0.5 1 d D . . C -1
H32A H 0.4858 0.0589 0.3895 0.052 Uiso 0.5 1 calc R . . C -1
H32B H 0.5064 0.0823 0.3914 0.052 Uiso 0.5 1 calc R . . C -1
C33 C 0.5736(9) 0.0629(3) 0.3745(11) 0.043(2) Uiso 0.5 1 d D . . C -1
H33A H 0.5968 0.0742 0.3620 0.052 Uiso 0.5 1 calc R . . C -1
H33B H 0.5962 0.0589 0.4183 0.052 Uiso 0.5 1 calc R . . C -1
C34 C 0.6280(10) 0.0354(4) 0.3447(11) 0.046(3) Uiso 0.5 1 d D . . C -1
H34A H 0.6235 0.0240 0.3154 0.069 Uiso 0.5 1 calc R . . C -1
H34B H 0.6400 0.0303 0.3881 0.069 Uiso 0.5 1 calc R . . C -1
H34C H 0.6607 0.0447 0.3392 0.069 Uiso 0.5 1 calc R . . C -1
C35 C 0.5601(11) 0.0895(3) 0.2187(10) 0.046(3) Uiso 0.5 1 d D . . C -1
H35A H 0.5271 0.0951 0.2355 0.069 Uiso 0.5 1 calc R . . C -1
H35B H 0.5604 0.0968 0.1803 0.069 Uiso 0.5 1 calc R . . C -1
H35C H 0.6014 0.0909 0.2501 0.069 Uiso 0.5 1 calc R . . C -1
C36 C 0.5931(9) 0.0589(3) 0.1795(10) 0.043(2) Uiso 0.5 1 d D . . C -1
H36A H 0.6331 0.0567 0.2133 0.052 Uiso 0.5 1 calc R . . C -1
H36B H 0.6020 0.0674 0.1463 0.052 Uiso 0.5 1 calc R . . C -1
C37 C 0.5649(10) 0.0385(3) 0.1520(8) 0.043(2) Uiso 0.5 1 d D . . C -1
H37A H 0.5288 0.0405 0.1139 0.052 Uiso 0.5 1 calc R . . C -1
H37B H 0.5972 0.0300 0.1409 0.052 Uiso 0.5 1 calc R . . C -1
C38 C 0.5276(10) 0.0083(3) 0.1869(11) 0.046(3) Uiso 0.5 1 d D . . C -1
H38A H 0.5137 0.0022 0.2211 0.069 Uiso 0.5 1 calc R . . C -1
H38B H 0.5646 0.0009 0.1823 0.069 Uiso 0.5 1 calc R . . C -1
H38C H 0.4933 0.0075 0.1476 0.069 Uiso 0.5 1 calc R . . C -1
C39 C 0.4553(10) 0.0177(3) 0.3343(8) 0.046(3) Uiso 0.5 1 d D . . C -1
H39A H 0.5008 0.0162 0.3547 0.069 Uiso 0.5 1 calc R . . C -1
H39B H 0.4346 0.0045 0.3310 0.069 Uiso 0.5 1 calc R . . C -1
H39C H 0.4371 0.0268 0.3594 0.069 Uiso 0.5 1 calc R . . C -1
C40 C 0.3784(8) 0.0284(3) 0.2416(8) 0.043(2) Uiso 0.5 1 d D . . C -1
H40A H 0.3603 0.0385 0.2647 0.052 Uiso 0.5 1 calc R . . C -1
H40B H 0.3566 0.0153 0.2417 0.052 Uiso 0.5 1 calc R . . C -1
C41 C 0.3699(11) 0.0355(3) 0.1745(9) 0.043(2) Uiso 0.5 1 d D . . C -1
H41A H 0.3775 0.0242 0.1482 0.052 Uiso 0.5 1 calc R . . C -1
H41B H 0.3265 0.0407 0.1558 0.052 Uiso 0.5 1 calc R . . C -1
C42 C 0.4042(11) 0.0620(4) 0.1198(9) 0.046(3) Uiso 0.5 1 d D . . C -1
H42A H 0.4359 0.0727 0.1236 0.069 Uiso 0.5 1 calc R . . C -1
H42B H 0.3619 0.0681 0.1091 0.069 Uiso 0.5 1 calc R . . C -1
H42C H 0.4068 0.0525 0.0866 0.069 Uiso 0.5 1 calc R . . C -1
Mg5 Mg 1.0000 0.35067(6) 0.2500 0.0254(9) Uani 1 2 d S T P . .
O22 O 1.0929(6) 0.3526(2) 0.2399(5) 0.0300(13) Uiso 0.5 1 d D . . D -1
O23 O 0.9897(5) 0.3492(2) 0.1511(6) 0.0300(13) Uiso 0.5 1 d D . . D -1
O24 O 1.0144(5) 0.38156(15) 0.2555(6) 0.0300(13) Uiso 0.5 1 d D . . D -1
O25 O 1.0293(6) 0.35820(18) 0.3408(5) 0.0300(13) Uiso 0.5 1 d D . . D -1
O26 O 0.9091(6) 0.34371(18) 0.2399(6) 0.0300(13) Uiso 0.5 1 d D . . D -1
O27 O 1.0075(6) 0.31989(14) 0.2638(5) 0.0300(13) Uiso 0.5 1 d D . . D -1
C43 C 1.1484(9) 0.3585(3) 0.2894(10) 0.045(3) Uiso 0.5 1 d D . . D -1
H43A H 1.1414 0.3559 0.3304 0.068 Uiso 0.5 1 calc R . . D -1
H43B H 1.1565 0.3730 0.2855 0.068 Uiso 0.5 1 calc R . . D -1
H43C H 1.1849 0.3507 0.2858 0.068 Uiso 0.5 1 calc R . . D -1
C44 C 1.1020(9) 0.3563(3) 0.1801(7) 0.045(2) Uiso 0.5 1 d D . . D -1
H44A H 1.1418 0.3499 0.1775 0.054 Uiso 0.5 1 calc R . . D -1
H44B H 1.1047 0.3710 0.1731 0.054 Uiso 0.5 1 calc R . . D -1
C45 C 1.0460(8) 0.3473(3) 0.1309(9) 0.045(2) Uiso 0.5 1 d D . . D -1
H45A H 1.0400 0.3544 0.0903 0.054 Uiso 0.5 1 calc R . . D -1
H45B H 1.0541 0.3328 0.1245 0.054 Uiso 0.5 1 calc R . . D -1
C46 C 0.9322(9) 0.3439(3) 0.1028(9) 0.045(3) Uiso 0.5 1 d D . . D -1
H46A H 0.8958 0.3456 0.1194 0.068 Uiso 0.5 1 calc R . . D -1
H46B H 0.9346 0.3299 0.0899 0.068 Uiso 0.5 1 calc R . . D -1
H46C H 0.9272 0.3529 0.0663 0.068 Uiso 0.5 1 calc R . . D -1
C47 C 0.9923(11) 0.3931(4) 0.1988(9) 0.045(3) Uiso 0.5 1 d D . . D -1
H47A H 0.9858 0.3841 0.1623 0.068 Uiso 0.5 1 calc R . . D -1
H47B H 1.0237 0.4034 0.1973 0.068 Uiso 0.5 1 calc R . . D -1
H47C H 0.9522 0.3996 0.1979 0.068 Uiso 0.5 1 calc R . . D -1
C48 C 1.0253(12) 0.3934(3) 0.3116(9) 0.045(2) Uiso 0.5 1 d D . . D -1
H48A H 0.9988 0.4058 0.3050 0.054 Uiso 0.5 1 calc R . . D -1
H48B H 1.0704 0.3972 0.3291 0.054 Uiso 0.5 1 calc R . . D -1
C49 C 1.0036(10) 0.3773(2) 0.3535(10) 0.045(2) Uiso 0.5 1 d D . . D -1
H49A H 1.0201 0.3808 0.3986 0.054 Uiso 0.5 1 calc R . . D -1
H49B H 0.9568 0.3767 0.3422 0.054 Uiso 0.5 1 calc R . . D -1
C50 C 1.0396(11) 0.3442(3) 0.3932(9) 0.045(3) Uiso 0.5 1 d D . . D -1
H50A H 1.0570 0.3315 0.3823 0.068 Uiso 0.5 1 calc R . . D -1
H50B H 0.9992 0.3415 0.4020 0.068 Uiso 0.5 1 calc R . . D -1
H50C H 1.0694 0.3501 0.4305 0.068 Uiso 0.5 1 calc R . . D -1
C51 C 0.8612(10) 0.3578(3) 0.2448(11) 0.045(3) Uiso 0.5 1 d D . . D -1
H51A H 0.8681 0.3708 0.2267 0.068 Uiso 0.5 1 calc R . . D -1
H51B H 0.8632 0.3596 0.2892 0.068 Uiso 0.5 1 calc R . . D -1
H51C H 0.8194 0.3525 0.2218 0.068 Uiso 0.5 1 calc R . . D -1
C52 C 0.9019(10) 0.3241(2) 0.2656(10) 0.045(2) Uiso 0.5 1 d D . . D -1
H52A H 0.8577 0.3194 0.2483 0.054 Uiso 0.5 1 calc R . . D -1
H52B H 0.9115 0.3250 0.3119 0.054 Uiso 0.5 1 calc R . . D -1
C53 C 0.9480(10) 0.3090(4) 0.2477(15) 0.045(2) Uiso 0.5 1 d D . . D -1
H53A H 0.9517 0.2963 0.2723 0.054 Uiso 0.5 1 calc R . . D -1
H53B H 0.9338 0.3057 0.2023 0.054 Uiso 0.5 1 calc R . . D -1
C54 C 1.0591(12) 0.3073(4) 0.2610(15) 0.045(3) Uiso 0.5 1 d D . . D -1
H54A H 1.0983 0.3152 0.2722 0.068 Uiso 0.5 1 calc R . . D -1
H54B H 1.0515 0.3019 0.2183 0.068 Uiso 0.5 1 calc R . . D -1
H54C H 1.0631 0.2960 0.2908 0.068 Uiso 0.5 1 calc R . . D -1
B1 B 0.8956(5) 0.25215(17) 0.3922(5) 0.030(3) Uani 1 1 d . . . . .
O28 O 0.8938(3) 0.25772(9) 0.3272(3) 0.0296(15) Uani 1 1 d . . . . .
O29 O 0.8442(3) 0.26136(9) 0.4123(3) 0.0277(15) Uani 1 1 d . . . . .
O30 O 0.8885(3) 0.23021(9) 0.3936(3) 0.0253(14) Uani 1 1 d . . . . .
O31 O 0.9561(3) 0.25947(9) 0.4341(2) 0.0238(14) Uani 1 1 d . . . . .
C55 C 0.8559(4) 0.24722(15) 0.2756(4) 0.033(2) Uani 1 1 d . . . . .
H55 H 0.8367 0.2353 0.2913 0.039 Uiso 1 1 calc R . . . .
C56 C 0.8992(5) 0.23946(16) 0.2370(4) 0.039(3) Uani 1 1 d . . . . .
C57 C 0.8034(5) 0.26073(16) 0.2381(5) 0.038(3) Uani 1 1 d . . . . .
C58 C 0.8516(4) 0.27965(13) 0.4444(4) 0.031(2) Uani 1 1 d . . . . .
H58 H 0.8978 0.2828 0.4601 0.037 Uiso 1 1 calc R . . . .
C59 C 0.8189(5) 0.29674(16) 0.4025(6) 0.047(3) Uani 1 1 d . . . . .
C60 C 0.8262(5) 0.27666(16) 0.5012(5) 0.043(3) Uani 1 1 d . . . . .
C61 C 0.8570(4) 0.22073(14) 0.4319(4) 0.031(2) Uani 1 1 d . . . . .
H61 H 0.8349 0.2314 0.4499 0.037 Uiso 1 1 calc R . . . .
C62 C 0.9034(5) 0.20991(15) 0.4860(5) 0.036(3) Uani 1 1 d . . . . .
C63 C 0.8078(5) 0.20680(16) 0.3923(5) 0.042(3) Uani 1 1 d . . . . .
C64 C 1.0102(4) 0.26108(13) 0.4135(4) 0.025(2) Uani 1 1 d . . . . .
H64 H 0.9976 0.2592 0.3668 0.030 Uiso 1 1 calc R . . . .
C65 C 1.0364(4) 0.28203(16) 0.4285(4) 0.034(2) Uani 1 1 d . . . . .
C66 C 1.0572(5) 0.24470(15) 0.4433(4) 0.033(2) Uani 1 1 d . . . . .
F1 F 0.9451(3) 0.22835(10) 0.2737(3) 0.0548(17) Uani 1 1 d . . . . .
F2 F 0.8675(3) 0.22791(10) 0.1895(3) 0.0593(18) Uani 1 1 d . . . . .
F3 F 0.9260(3) 0.25440(9) 0.2145(3) 0.0499(16) Uani 1 1 d . . . . .
F4 F 0.7687(3) 0.25185(10) 0.1855(3) 0.0641(19) Uani 1 1 d . . . . .
F5 F 0.8243(3) 0.27819(9) 0.2212(3) 0.0555(17) Uani 1 1 d . . . . .
F6 F 0.7640(3) 0.26529(11) 0.2708(3) 0.0626(19) Uani 1 1 d . . . . .
F7 F 0.8241(3) 0.31417(9) 0.4326(3) 0.068(2) Uani 1 1 d . . . . .
F8 F 0.7577(3) 0.29348(10) 0.3752(3) 0.0589(18) Uani 1 1 d . . . . .
F9 F 0.8448(3) 0.29925(9) 0.3548(3) 0.0590(18) Uani 1 1 d . . . . .
F10 F 0.8349(3) 0.29305(9) 0.5380(3) 0.0603(18) Uani 1 1 d . . . . .
F11 F 0.8554(3) 0.26125(10) 0.5363(3) 0.0545(17) Uani 1 1 d . . . . .
F12 F 0.7643(3) 0.27248(9) 0.4851(3) 0.0529(16) Uani 1 1 d . . . . .
F13 F 0.9474(3) 0.22277(9) 0.5198(2) 0.0456(15) Uani 1 1 d . . . . .
F14 F 0.8746(3) 0.20168(9) 0.5260(3) 0.0566(17) Uani 1 1 d . . . . .
F15 F 0.9358(3) 0.19502(9) 0.4671(3) 0.0533(16) Uani 1 1 d . . . . .
F16 F 0.7769(3) 0.19618(9) 0.4242(3) 0.0532(16) Uani 1 1 d . . . . .
F17 F 0.8325(3) 0.19355(10) 0.3596(3) 0.0583(18) Uani 1 1 d . . . . .
F18 F 0.7652(3) 0.21743(11) 0.3485(3) 0.0632(19) Uani 1 1 d . . . . .
F19 F 1.0543(3) 0.28636(8) 0.4903(2) 0.0453(15) Uani 1 1 d . . . . .
F20 F 0.9915(3) 0.29590(8) 0.4018(3) 0.0487(16) Uani 1 1 d . . . . .
F21 F 1.0858(3) 0.28580(10) 0.4067(3) 0.0573(17) Uani 1 1 d . . . . .
F22 F 1.1115(3) 0.24656(10) 0.4284(3) 0.0546(17) Uani 1 1 d . . . . .
F23 F 1.0725(2) 0.24488(8) 0.5068(2) 0.0406(14) Uani 1 1 d . . . . .
F24 F 1.0333(3) 0.22651(8) 0.4250(3) 0.0487(16) Uani 1 1 d . . . . .
F73A F 0.6465(6) 0.11532(16) 0.5605(5) 0.038(3) Uiso 0.5 1 d . . . E 1
F74A F 0.5706(6) 0.09831(18) 0.5808(6) 0.046(3) Uiso 0.5 1 d . . . E 1
F75A F 0.5887(6) 0.09510(16) 0.4913(5) 0.037(3) Uiso 0.5 1 d . . . E 1
F76A F 0.7532(6) 0.09544(19) 0.5638(6) 0.050(3) Uiso 0.5 1 d . . . E 1
F77A F 0.6993(6) 0.07597(17) 0.4902(5) 0.041(3) Uiso 0.5 1 d . . . E 1
F78A F 0.7552(8) 0.0631(3) 0.5777(8) 0.057(5) Uiso 0.5 1 d . . . E 1
F79A F 0.4803(7) 0.0629(2) 0.5049(8) 0.051(4) Uiso 0.5 1 d . . . F 1
F80A F 0.4429(5) 0.07686(17) 0.5754(5) 0.040(3) Uiso 0.5 1 d . . . F 1
F81A F 0.4007(6) 0.05037(19) 0.5262(6) 0.052(3) Uiso 0.5 1 d . . . F 1
F82A F 0.4505(5) 0.05370(17) 0.6819(5) 0.035(3) Uiso 0.5 1 d . . . F 1
F83A F 0.4219(5) 0.02632(18) 0.6284(5) 0.039(3) Uiso 0.5 1 d . . . F 1
F84A F 0.5127(8) 0.0286(2) 0.6938(8) 0.049(5) Uiso 0.5 1 d . . . F 1
F85 F 0.5613(3) 0.02255(9) 0.4795(3) 0.0463(15) Uani 1 1 d . . . . .
F86 F 0.5732(3) -0.00525(8) 0.5307(3) 0.0482(15) Uani 1 1 d . . . . .
F87 F 0.6335(3) 0.00177(9) 0.4732(3) 0.0555(17) Uani 1 1 d . . . . .
F88 F 0.7432(2) 0.01719(8) 0.6507(3) 0.0492(16) Uani 1 1 d . . . . .
F89 F 0.6753(3) -0.00646(8) 0.6411(3) 0.0448(15) Uani 1 1 d . . . . .
F90 F 0.7299(3) -0.00423(9) 0.5760(3) 0.0478(15) Uani 1 1 d . . . . .
F91 F 0.6500(3) 0.09134(8) 0.7292(3) 0.0462(15) Uani 1 1 d . . . . .
F92 F 0.7403(3) 0.07917(8) 0.7774(3) 0.0445(15) Uani 1 1 d . . . . .
F93 F 0.6655(3) 0.07885(10) 0.8209(3) 0.0541(17) Uani 1 1 d . . . . .
F94 F 0.7493(3) 0.03637(8) 0.7805(3) 0.0434(15) Uani 1 1 d . . . . .
F95 F 0.6598(3) 0.02095(8) 0.7512(3) 0.0546(17) Uani 1 1 d . . . . .
F96 F 0.6832(3) 0.03910(10) 0.8344(3) 0.0523(16) Uani 1 1 d . . . . .
O40 O 0.6380(3) 0.06170(9) 0.5690(3) 0.0367(17) Uani 1 1 d . . . . .
O41 O 0.5593(3) 0.05753(9) 0.6266(3) 0.0359(17) Uani 1 1 d . . . . .
O42 O 0.6150(3) 0.02943(8) 0.6037(3) 0.0239(14) Uani 1 1 d . . . . .
O43 O 0.6693(3) 0.05529(9) 0.6789(3) 0.0271(15) Uani 1 1 d . . . . .
C91A C 0.6613(10) 0.0802(3) 0.5804(8) 0.014(5) Uiso 0.5 1 d . . . E 1
H91A H 0.6774 0.0822 0.6270 0.017 Uiso 0.5 1 calc R . . E 1
C92A C 0.6155(12) 0.0976(3) 0.5519(10) 0.025(5) Uiso 0.5 1 d . . . E 1
C93A C 0.7175(10) 0.0789(3) 0.5534(8) 0.018(4) Uiso 0.5 1 d . . . E 1
C94A C 0.4982(9) 0.0457(3) 0.6021(9) 0.016(5) Uiso 0.5 1 d . . . F 1
H94A H 0.5084 0.0336 0.5797 0.019 Uiso 0.5 1 calc R . . F 1
C95A C 0.4554(10) 0.0595(3) 0.5514(9) 0.029(5) Uiso 0.5 1 d . . . F 1
C96A C 0.4725(10) 0.0378(3) 0.6535(12) 0.023(5) Uiso 0.5 1 d . . . F 1
C97 C 0.6500(4) 0.02080(13) 0.5668(4) 0.026(2) Uani 1 1 d . . . . .
H97 H 0.6720 0.0317 0.5501 0.031 Uiso 1 1 calc R . . . .
C98 C 0.6058(5) 0.00986(15) 0.5130(5) 0.034(2) Uani 1 1 d . . . . .
C99 C 0.6998(4) 0.00656(14) 0.6091(5) 0.033(2) Uani 1 1 d . . . . .
C100 C 0.6555(4) 0.05595(13) 0.7365(4) 0.028(2) Uani 1 1 d . . . . .
H100 H 0.6087 0.0550 0.7292 0.033 Uiso 1 1 calc R . . . .
C101 C 0.6792(5) 0.07628(15) 0.7673(5) 0.036(3) Uani 1 1 d . . . . .
C102 C 0.6872(5) 0.03806(15) 0.7751(4) 0.035(2) Uani 1 1 d . . . . .
B4 B 0.6200(5) 0.05096(16) 0.6194(5) 0.030(3) Uani 1 1 d . . . . .
F25A F 0.4362(6) 0.15147(19) 0.2047(5) 0.036(3) Uiso 0.5 1 d . . . G 1
F26A F 0.3838(6) 0.1239(2) 0.1729(6) 0.045(3) Uiso 0.5 1 d . . . G 1
F27A F 0.4470(9) 0.1271(3) 0.2667(9) 0.051(6) Uiso 0.5 1 d . . . G 1
F28A F 0.3266(6) 0.17452(19) 0.1846(6) 0.040(3) Uiso 0.5 1 d . . . G 1
F29A F 0.2531(8) 0.1608(2) 0.2216(8) 0.059(4) Uiso 0.5 1 d . . . G 1
F30A F 0.2789(6) 0.1472(2) 0.1444(6) 0.054(3) Uiso 0.5 1 d . . . G 1
F31 F 0.3144(4) 0.21650(10) 0.3912(4) 0.092(3) Uani 1 1 d . . . . .
F32 F 0.2404(3) 0.19762(11) 0.3348(4) 0.091(3) Uani 1 1 d . . . . .
F33 F 0.3322(4) 0.19840(11) 0.3183(4) 0.079(2) Uani 1 1 d . . . . .
F34 F 0.2337(4) 0.17620(13) 0.4430(5) 0.098(3) Uani 1 1 d . . . . .
F35 F 0.3204(4) 0.16642(14) 0.5017(4) 0.090(3) Uani 1 1 d . . . . .
F36 F 0.3006(4) 0.19822(13) 0.4917(4) 0.103(3) Uani 1 1 d . . . . .
F37 F 0.3943(3) 0.11755(9) 0.4896(3) 0.0526(17) Uani 1 1 d . . . . .
F38 F 0.3187(3) 0.09592(9) 0.4735(3) 0.0505(16) Uani 1 1 d . . . . .
F39 F 0.3855(3) 0.09405(9) 0.4209(3) 0.0482(16) Uani 1 1 d . . . . .
F40 F 0.2731(3) 0.09501(10) 0.3208(3) 0.0570(17) Uani 1 1 d . . . . .
F41 F 0.2237(3) 0.12356(10) 0.3073(3) 0.0581(18) Uani 1 1 d . . . . .
F42 F 0.2149(3) 0.10345(10) 0.3805(3) 0.0620(19) Uani 1 1 d . . . . .
F43 F 0.5706(3) 0.17676(10) 0.4116(3) 0.0614(19) Uani 1 1 d . . . . .
F44 F 0.5288(3) 0.17748(9) 0.4885(3) 0.0503(16) Uani 1 1 d . . . . .
F45 F 0.4789(3) 0.19021(8) 0.3993(3) 0.0495(16) Uani 1 1 d . . . . .
F46 F 0.4945(3) 0.12001(9) 0.4083(3) 0.0625(19) Uani 1 1 d . . . . .
F47 F 0.5211(3) 0.13548(9) 0.4967(3) 0.0525(16) Uani 1 1 d . . . . .
F48 F 0.5804(3) 0.13742(9) 0.4357(3) 0.0536(17) Uani 1 1 d . . . . .
O32 O 0.3750(3) 0.15673(9) 0.3037(3) 0.0337(16) Uani 1 1 d . . . . .
O33 O 0.3140(3) 0.16272(9) 0.3780(3) 0.0353(16) Uani 1 1 d . . . . .
O34 O 0.3480(3) 0.12967(9) 0.3605(3) 0.0280(15) Uani 1 1 d . . . . .
O35 O 0.4239(3) 0.15568(9) 0.4138(3) 0.0280(15) Uani 1 1 d . . . . .
C67A C 0.3524(11) 0.1441(3) 0.2442(10) 0.021(6) Uiso 0.5 1 d . . . G 1
H67A H 0.3296 0.1322 0.2553 0.026 Uiso 0.5 1 calc R . . G 1
C68A C 0.4069(13) 0.1354(4) 0.2228(12) 0.029(6) Uiso 0.5 1 d . . . G 1
C69A C 0.3024(9) 0.1574(3) 0.2018(8) 0.020(4) Uiso 0.5 1 d . . . G 1
C70 C 0.3255(5) 0.18087(15) 0.4086(6) 0.044(3) Uani 1 1 d . . . . .
H70 H 0.3722 0.1822 0.4275 0.052 Uiso 1 1 calc R . . . .
C71 C 0.3025(7) 0.19869(18) 0.3624(7) 0.065(4) Uani 1 1 d . . . . .
C72 C 0.2950(7) 0.1806(2) 0.4616(7) 0.070(4) Uani 1 1 d . . . . .
C73 C 0.3115(4) 0.12141(13) 0.3963(4) 0.028(2) Uani 1 1 d . . . . .
H73 H 0.2951 0.1324 0.4184 0.034 Uiso 1 1 calc R . . . .
C74 C 0.3530(5) 0.10698(14) 0.4448(5) 0.037(3) Uani 1 1 d . . . . .
C75 C 0.2566(5) 0.11032(18) 0.3515(5) 0.046(3) Uani 1 1 d . . . . .
C76 C 0.4833(4) 0.15515(13) 0.4039(4) 0.028(2) Uani 1 1 d . . . . .
H76 H 0.4778 0.1538 0.3577 0.033 Uiso 1 1 calc R . . . .
C77 C 0.5159(5) 0.17476(15) 0.4261(5) 0.040(3) Uani 1 1 d . . . . .
C78 C 0.5191(5) 0.13700(15) 0.4370(5) 0.039(3) Uani 1 1 d . . . . .
B2 B 0.3656(5) 0.15089(17) 0.3638(5) 0.029(3) Uani 1 1 d . . . . .
F49A F 0.7480(5) 0.00395(16) 0.3435(6) 0.033(3) Uiso 0.5 1 d . . . H 1
F50A F 0.8178(5) -0.01590(17) 0.4010(6) 0.038(3) Uiso 0.5 1 d . . . H 1
F51A F 0.8366(6) 0.0014(2) 0.3265(7) 0.044(4) Uiso 0.5 1 d . . . H 1
F52A F 0.8334(8) 0.0367(3) 0.5090(8) 0.046(5) Uiso 0.5 1 d . . . H 1
F53A F 0.7442(6) 0.02267(18) 0.4530(6) 0.041(3) Uiso 0.5 1 d . . . H 1
F54A F 0.8203(6) 0.00405(19) 0.5081(6) 0.046(3) Uiso 0.5 1 d . . . H 1
F55 F 1.0052(3) 0.07971(9) 0.4141(3) 0.0605(19) Uani 1 1 d . . . . .
F56 F 1.0358(3) 0.06373(9) 0.5014(3) 0.0504(16) Uani 1 1 d . . . . .
F57 F 1.0893(3) 0.06183(11) 0.4355(3) 0.0615(19) Uani 1 1 d . . . . .
F58 F 1.0346(3) 0.02119(10) 0.4913(3) 0.0597(18) Uani 1 1 d . . . . .
F59 F 1.0775(3) 0.02229(11) 0.4156(3) 0.0637(19) Uani 1 1 d . . . . .
F60 F 0.9857(3) 0.00916(9) 0.4006(3) 0.0527(16) Uani 1 1 d . . . . .
F61A F 0.9368(13) 0.0736(4) 0.2629(12) 0.080(11) Uiso 0.5 1 d . . . I 1
F62A F 0.8775(7) 0.0736(2) 0.1762(6) 0.055(4) Uiso 0.5 1 d . . . I 1
F63A F 0.9339(7) 0.0470(2) 0.2077(6) 0.046(4) Uiso 0.5 1 d . . . I 1
F64A F 0.7773(7) 0.0484(2) 0.1551(6) 0.053(4) Uiso 0.5 1 d . . . J 1
F65A F 0.7579(9) 0.0348(2) 0.2389(9) 0.054(5) Uiso 0.5 1 d . . . J 1
F66A F 0.8284(6) 0.02253(18) 0.1968(6) 0.038(3) Uiso 0.5 1 d . . . J 1
F67 F 0.8942(3) 0.10701(9) 0.4255(3) 0.0586(18) Uani 1 1 d . . . . .
F68 F 0.8283(3) 0.10481(10) 0.4811(3) 0.0637(19) Uani 1 1 d . . . . .
F69 F 0.9054(3) 0.08365(10) 0.4940(3) 0.066(2) Uani 1 1 d . . . . .
F70 F 0.7821(3) 0.10471(9) 0.3245(3) 0.0574(17) Uani 1 1 d . . . . .
F71 F 0.7252(3) 0.09784(10) 0.3862(3) 0.0624(19) Uani 1 1 d . . . . .
F72 F 0.7323(3) 0.07646(10) 0.3149(3) 0.0566(17) Uani 1 1 d . . . . .
O36 O 0.8237(3) 0.03812(9) 0.3911(3) 0.0329(16) Uani 1 1 d . . . . .
O37 O 0.9333(3) 0.04483(9) 0.4215(3) 0.0291(15) Uani 1 1 d . . . . .
O38 O 0.8805(3) 0.04254(9) 0.3120(3) 0.0343(16) Uani 1 1 d . . . . .
O39 O 0.8571(3) 0.07053(9) 0.3686(3) 0.0280(15) Uani 1 1 d . . . . .
C79A C 0.8345(10) 0.0196(3) 0.4150(11) 0.022(7) Uiso 0.5 1 d . . . H 1
H79A H 0.8814 0.0176 0.4315 0.026 Uiso 0.5 1 calc R . . H 1
C80A C 0.8072(11) 0.0020(3) 0.3698(13) 0.027(5) Uiso 0.5 1 d . . . H 1
C81A C 0.8079(9) 0.0206(3) 0.4701(11) 0.021(5) Uiso 0.5 1 d . . . H 1
C82 C 0.9917(4) 0.04467(15) 0.4092(5) 0.034(2) Uani 1 1 d . . . . .
H82 H 0.9843 0.0459 0.3627 0.040 Uiso 1 1 calc R . . . .
C83 C 1.0307(5) 0.06261(18) 0.4405(5) 0.043(3) Uani 1 1 d . . . . .
C84 C 1.0236(5) 0.02474(16) 0.4299(5) 0.043(3) Uani 1 1 d . . . . .
C85 C 0.8472(5) 0.05194(16) 0.2556(4) 0.043(3) Uani 1 1 d . . . . .
H85 H 0.8216 0.0631 0.2664 0.052 Uiso 0.5 1 calc R . . K 1
H85A H 0.8285 0.0648 0.2663 0.052 Uiso 0.5 1 calc R . . L 2
C86A C 0.9077(13) 0.0631(4) 0.2291(11) 0.032(6) Uiso 0.5 1 d . . . I 1
C87A C 0.8063(11) 0.0395(3) 0.2125(10) 0.030(6) Uiso 0.5 1 d . . . J 1
C88 C 0.8211(5) 0.07952(14) 0.4028(4) 0.034(2) Uani 1 1 d . . . . .
H88 H 0.8045 0.0687 0.4255 0.041 Uiso 1 1 calc R . . . .
C89 C 0.8613(6) 0.09389(16) 0.4506(5) 0.049(3) Uani 1 1 d . . . . .
C90 C 0.7662(5) 0.09003(16) 0.3582(5) 0.042(3) Uani 1 1 d . . . . .
B3 B 0.8730(5) 0.04902(16) 0.3728(5) 0.030(3) Uani 1 1 d . . . . .
B5 B 0.8684(5) 0.14853(16) 0.8661(5) 0.025(2) Uani 1 1 d . . . . .
O44 O 0.8216(3) 0.14343(8) 0.8063(3) 0.0257(14) Uani 1 1 d . . . . .
O45 O 0.8711(3) 0.17018(8) 0.8802(3) 0.0268(14) Uani 1 1 d . . . . .
O46 O 0.8499(3) 0.13800(9) 0.9165(3) 0.0305(15) Uani 1 1 d . . . . .
O47 O 0.9315(3) 0.14247(9) 0.8621(3) 0.0292(15) Uani 1 1 d . . . . .
C103 C 0.8379(4) 0.14339(13) 0.7498(4) 0.025(2) Uani 1 1 d . . . . .
H103 H 0.8848 0.1449 0.7598 0.031 Uiso 1 1 calc R . . . .
C104 C 0.8193(5) 0.12337(16) 0.7174(5) 0.038(3) Uani 1 1 d . . . . .
C105 C 0.8065(4) 0.16146(15) 0.7100(4) 0.031(2) Uani 1 1 d . . . . .
C106 C 0.8363(4) 0.17930(13) 0.9156(4) 0.028(2) Uani 1 1 d . . . . .
H106 H 0.8142 0.1685 0.9329 0.034 Uiso 1 1 calc R . . . .
C107 C 0.8820(5) 0.18997(17) 0.9700(5) 0.044(3) Uani 1 1 d . . . . .
C108 C 0.7867(5) 0.19317(14) 0.8745(4) 0.031(2) Uani 1 1 d . . . . .
C109 C 0.8253(13) 0.1186(4) 0.9066(12) 0.037(8) Uiso 0.5 1 d . . . M 1
H109 H 0.8066 0.1164 0.8603 0.044 Uiso 0.5 1 calc R . . M 1
C110 C 0.7717(11) 0.1207(3) 0.9373(9) 0.025(5) Uiso 0.5 1 d . . . M 1
C111 C 0.8749(16) 0.1010(4) 0.9342(14) 0.046(7) Uiso 0.5 1 d . . . M 1
C112 C 0.9857(4) 0.15230(13) 0.8974(4) 0.026(2) Uani 1 1 d . . . . .
H112 H 0.9725 0.1641 0.9190 0.032 Uiso 1 1 calc R . . . .
C113 C 1.0244(5) 0.13803(15) 0.9475(5) 0.040(3) Uani 1 1 d . . . . .
C114 C 1.0203(5) 0.16041(15) 0.8525(5) 0.036(2) Uani 1 1 d . . . . .
F97 F 0.7566(3) 0.11981(9) 0.7025(3) 0.0479(15) Uani 1 1 d . . . . .
F98 F 0.8465(3) 0.10816(8) 0.7561(3) 0.0512(16) Uani 1 1 d . . . . .
F99 F 0.8364(3) 0.12146(9) 0.6650(3) 0.0540(17) Uani 1 1 d . . . . .
F100 F 0.7443(3) 0.16242(8) 0.7023(3) 0.0436(15) Uani 1 1 d . . . . .
F101 F 0.8142(3) 0.16085(9) 0.6523(3) 0.0486(16) Uani 1 1 d . . . . .
F102 F 0.8317(3) 0.17879(8) 0.7362(3) 0.0536(17) Uani 1 1 d . . . . .
F103 F 0.9195(3) 0.17658(10) 1.0087(3) 0.0582(18) Uani 1 1 d . . . . .
F104 F 0.8530(3) 0.20071(9) 1.0051(3) 0.0532(17) Uani 1 1 d . . . . .
F105 F 0.9197(3) 0.20248(9) 0.9516(3) 0.0504(16) Uani 1 1 d . . . . .
F106 F 0.7504(3) 0.20195(9) 0.9049(3) 0.0508(16) Uani 1 1 d . . . . .
F107 F 0.8120(3) 0.20773(8) 0.8478(3) 0.0487(16) Uani 1 1 d . . . . .
F108 F 0.7478(3) 0.18269(8) 0.8274(3) 0.0480(15) Uani 1 1 d . . . . .
F109 F 0.7347(7) 0.1040(2) 0.9292(6) 0.055(4) Uiso 0.5 1 d . . . M 1
F110 F 0.7318(8) 0.1370(3) 0.9165(8) 0.057(5) Uiso 0.5 1 d . . . M 1
F111 F 0.7915(6) 0.12298(19) 1.0015(6) 0.046(3) Uiso 0.5 1 d . . . M 1
F112 F 0.9126(7) 0.1007(2) 0.9014(7) 0.050(4) Uiso 0.5 1 d . . . M 1
F113 F 0.8997(6) 0.10394(18) 0.9925(6) 0.044(3) Uiso 0.5 1 d . . . M 1
F114 F 0.8392(7) 0.0840(2) 0.9243(6) 0.051(4) Uiso 0.5 1 d . . . M 1
F115 F 1.0413(3) 0.12127(9) 0.9230(3) 0.0602(19) Uani 1 1 d . . . . .
F116 F 0.9936(3) 0.13271(10) 0.9877(3) 0.0633(19) Uani 1 1 d . . . . .
F117 F 1.0784(3) 0.14699(10) 0.9814(3) 0.066(2) Uani 1 1 d . . . . .
F118 F 1.0719(3) 0.17072(10) 0.8823(3) 0.0577(18) Uani 1 1 d . . . . .
F119 F 1.0384(3) 0.14571(9) 0.8195(3) 0.0492(16) Uani 1 1 d . . . . .
F120 F 0.9828(3) 0.17273(8) 0.8108(3) 0.0454(15) Uani 1 1 d . . . . .
C91B C 0.6868(11) 0.0790(3) 0.5820(9) 0.021(5) Uiso 0.5 1 d . . . E 2
H91B H 0.6997 0.0820 0.6281 0.025 Uiso 0.5 1 calc R . . E 2
F76B F 0.7872(6) 0.08864(19) 0.5811(6) 0.052(3) Uiso 0.5 1 d . . . E 2
F77B F 0.7318(6) 0.07203(17) 0.5001(5) 0.040(3) Uiso 0.5 1 d . . . E 2
C93B C 0.7459(12) 0.0735(4) 0.5621(10) 0.027(5) Uiso 0.5 1 d . . . E 2
F78B F 0.7691(7) 0.0570(2) 0.5876(7) 0.047(5) Uiso 0.5 1 d . . . E 2
F73B F 0.6858(6) 0.11331(18) 0.5557(6) 0.051(3) Uiso 0.5 1 d . . . E 2
F75B F 0.6224(6) 0.09441(18) 0.4882(5) 0.045(3) Uiso 0.5 1 d . . . E 2
C92B C 0.6486(10) 0.0966(3) 0.5470(8) 0.024(4) Uiso 0.5 1 d . . . E 2
F74B F 0.6020(8) 0.1014(2) 0.5744(7) 0.053(4) Uiso 0.5 1 d . . . E 2
F83B F 0.4147(6) 0.03541(19) 0.6005(6) 0.049(3) Uiso 0.5 1 d . . . F 2
F82B F 0.4498(6) 0.0622(2) 0.6567(6) 0.047(3) Uiso 0.5 1 d . . . F 2
C96B C 0.4669(8) 0.0455(3) 0.6300(9) 0.017(4) Uiso 0.5 1 d . . . F 2
C94B C 0.5084(9) 0.0507(3) 0.5863(9) 0.021(5) Uiso 0.5 1 d . . . F 2
H94B H 0.5189 0.0379 0.5675 0.025 Uiso 0.5 1 calc R . . F 2
F79B F 0.5081(7) 0.0673(2) 0.4936(6) 0.054(4) Uiso 0.5 1 d . . . F 2
F81B F 0.4176(6) 0.05706(18) 0.4998(6) 0.047(3) Uiso 0.5 1 d . . . F 2
F80B F 0.4632(6) 0.08282(19) 0.5544(6) 0.049(3) Uiso 0.5 1 d . . . F 2
C95B C 0.4743(11) 0.0655(4) 0.5317(13) 0.037(6) Uiso 0.5 1 d . . . F 2
F84B F 0.5002(10) 0.0338(3) 0.6809(10) 0.063(6) Uiso 0.5 1 d . . . F 2
F54B F 0.8338(5) 0.01092(18) 0.5359(6) 0.042(3) Uiso 0.5 1 d . . . H 2
F50B F 0.8124(6) -0.01344(19) 0.4327(7) 0.051(3) Uiso 0.5 1 d . . . H 2
F49B F 0.7417(6) 0.00532(18) 0.3722(6) 0.044(3) Uiso 0.5 1 d . . . H 2
F53B F 0.7521(5) 0.02732(18) 0.4809(6) 0.037(3) Uiso 0.5 1 d . . . H 2
F52B F 0.8388(8) 0.0429(3) 0.5198(8) 0.053(6) Uiso 0.5 1 d . . . H 2
F51B F 0.8322(8) -0.0011(2) 0.3516(8) 0.053(4) Uiso 0.5 1 d . . . H 2
C79B C 0.8362(10) 0.0213(3) 0.4353(11) 0.017(6) Uiso 0.5 1 d . . . H 2
H79B H 0.8830 0.0190 0.4486 0.021 Uiso 0.5 1 calc R . . H 2
C80B C 0.8065(10) 0.0035(3) 0.3976(12) 0.033(6) Uiso 0.5 1 d . . . H 2
C81B C 0.8165(10) 0.0263(4) 0.4960(11) 0.024(5) Uiso 0.5 1 d . . . H 2
F66B F 0.8131(6) 0.01813(19) 0.2142(6) 0.045(4) Uiso 0.5 1 d . . . I 2
F64B F 0.7560(6) 0.04415(17) 0.1694(5) 0.035(3) Uiso 0.5 1 d . . . I 2
F65B F 0.7518(8) 0.0321(2) 0.2580(8) 0.055(5) Uiso 0.5 1 d . . . I 2
C87B C 0.7874(15) 0.0357(4) 0.2237(12) 0.034(6) Uiso 0.5 1 d . . . I 2
F62B F 0.8581(6) 0.0654(2) 0.1671(6) 0.042(3) Uiso 0.5 1 d . . . I 2
F63B F 0.9176(7) 0.0400(2) 0.2056(7) 0.052(4) Uiso 0.5 1 d . . . I 2
F61B F 0.9399(10) 0.0689(3) 0.2605(10) 0.043(6) Uiso 0.5 1 d . . . I 2
C86B C 0.8862(9) 0.0567(3) 0.2201(8) 0.014(4) Uiso 0.5 1 d . . . I 2
F25B F 0.4148(7) 0.1581(2) 0.1975(6) 0.051(4) Uiso 0.5 1 d . . . G 2
F30B F 0.2548(6) 0.15372(19) 0.1585(6) 0.047(3) Uiso 0.5 1 d . . . G 2
F26B F 0.3589(7) 0.1318(2) 0.1646(6) 0.054(4) Uiso 0.5 1 d . . . G 2
F28B F 0.3105(6) 0.1803(2) 0.2007(6) 0.047(3) Uiso 0.5 1 d . . . G 2
F29B F 0.2474(6) 0.1668(2) 0.2446(7) 0.048(4) Uiso 0.5 1 d . . . G 2
F27B F 0.4316(11) 0.1296(3) 0.2538(11) 0.061(7) Uiso 0.5 1 d . . . G 2
C67B C 0.3380(10) 0.1485(3) 0.2526(9) 0.020(6) Uiso 0.5 1 d . . . G 2
H67B H 0.3179 0.1361 0.2645 0.023 Uiso 0.5 1 calc R . . G 2
C69B C 0.2828(15) 0.1639(4) 0.2148(12) 0.047(7) Uiso 0.5 1 d . . . G 2
C68B C 0.3853(11) 0.1420(3) 0.2169(9) 0.022(5) Uiso 0.5 1 d . . . G 2
F13B F 0.8719(7) 0.10630(18) 0.9993(6) 0.044(3) Uiso 0.5 1 d . . . M 2
F09B F 0.7077(6) 0.11081(17) 0.9131(5) 0.035(3) Uiso 0.5 1 d . . . M 2
F14B F 0.8105(7) 0.08696(19) 0.9331(6) 0.048(3) Uiso 0.5 1 d . . . M 2
F10B F 0.7219(7) 0.1426(2) 0.9021(8) 0.050(5) Uiso 0.5 1 d . . . M 2
F11B F 0.7628(6) 0.12841(18) 0.9900(5) 0.038(3) Uiso 0.5 1 d . . . M 2
C11B C 0.8466(10) 0.1035(3) 0.9369(9) 0.022(5) Uiso 0.5 1 d . . . M 2
C10B C 0.7471(11) 0.1261(4) 0.9266(9) 0.020(5) Uiso 0.5 1 d . . . M 2
F12B F 0.8903(9) 0.0993(3) 0.9105(9) 0.061(5) Uiso 0.5 1 d . . . M 2
C09B C 0.8063(10) 0.1214(3) 0.9058(9) 0.014(6) Uiso 0.5 1 d . . . M 2
H09B H 0.7921 0.1187 0.8594 0.016 Uiso 0.5 1 calc R . . M 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
B B 0.0090 0.0039 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 1 -1 0.0861
2 4 2 0.1224
4 -1 3 0.1082
2 -4 1 0.0993
2 1 -4 0.0464
0 1 0 0.1117
0 4 2 0.1177
-4 0 1 0.0947
-2 -4 3 0.0414
0 -1 0 0.1387
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
O1 Mg1 O1 77.7(4) . 2_556
O1 Mg1 O2 96.4(3) 2_556 .
O1 Mg1 O2 92.9(2) 2_556 2_556
O1 Mg1 O2 92.9(2) . .
O1 Mg1 O2 96.4(3) . 2_556
O1 Mg1 O3 166.6(3) . 2_556
O1 Mg1 O3 166.6(3) 2_556 .
O1 Mg1 O3 93.2(3) . .
O1 Mg1 O3 93.2(3) 2_556 2_556
O2 Mg1 O2 168.0(4) 2_556 .
O3 Mg1 O2 78.2(3) . 2_556
O3 Mg1 O2 93.8(3) 2_556 2_556
O3 Mg1 O2 93.8(3) . .
O3 Mg1 O2 78.2(3) 2_556 .
O3 Mg1 O3 97.4(4) 2_556 .
C1 O1 Mg1 127.2(6) . .
C2 O1 Mg1 114.6(5) . .
C2 O1 C1 110.6(7) . .
C3 O2 Mg1 129.1(5) . .
C3 O2 C4 111.0(7) . .
C4 O2 Mg1 114.6(5) . .
C5 O3 Mg1 129.4(6) . .
C5 O3 C6 113.6(8) . .
C6 O3 Mg1 113.3(6) . .
O1 C2 C2 107.0(6) . 2_556
O2 C4 C6 108.5(8) . 2_556
O3 C6 C4 108.4(9) . 2_556
O4 Mg2 O5 78.4(5) . .
O4 Mg2 O6 97.4(5) . .
O4 Mg2 O7 110.5(4) . .
O4 Mg2 O8 165.4(5) . .
O4 Mg2 O9 94.2(5) . .
O5 Mg2 O6 93.5(4) . .
O5 Mg2 O8 91.4(5) . .
O5 Mg2 O9 97.5(4) . .
O6 Mg2 O8 93.6(5) . .
O6 Mg2 O9 165.3(5) . .
O7 Mg2 O5 167.9(5) . .
O7 Mg2 O6 77.5(5) . .
O7 Mg2 O8 81.1(4) . .
O7 Mg2 O9 90.1(5) . .
O9 Mg2 O8 76.5(5) . .
C7 O4 Mg2 126.1(11) . .
C8 O4 Mg2 114.3(10) . .
C8 O4 C7 109.5(13) . .
C9 O5 Mg2 114.0(11) . .
C10 O5 Mg2 128.7(12) . .
C10 O5 C9 112.7(12) . .
C11 O6 Mg2 125.4(11) . .
C12 O6 Mg2 114.0(10) . .
C12 O6 C11 110.7(13) . .
C13 O7 Mg2 114.2(10) . .
C14 O7 Mg2 123.6(14) . .
C14 O7 C13 106.1(13) . .
C15 O8 Mg2 124.5(11) . .
C15 O8 C16 113.6(13) . .
C16 O8 Mg2 114.2(10) . .
C17 O9 Mg2 114.9(10) . .
C17 O9 C18 112.2(14) . .
C18 O9 Mg2 126.8(12) . .
O4 C8 C9 106.6(16) . .
O5 C9 C8 106.3(16) . .
O6 C12 C13 108.1(17) . .
O7 C13 C12 110.9(18) . .
O8 C16 C17 104.8(15) . .
O9 C17 C16 106.6(15) . .
O10 Mg3 O11 70.4(8) . .
O10 Mg3 O12 87.3(8) . .
O10 Mg3 O13 160.2(8) . .
O10 Mg3 C24 108.1(9) . .
O11 Mg3 O12 81.5(9) . .
O11 Mg3 O13 96.1(8) . .
O11 Mg3 C24 70.0(9) . .
O12 Mg3 O13 76.2(8) . .
O12 Mg3 C24 29.9(6) . .
O13 Mg3 C24 52.6(7) . .
O14 Mg3 O10 119.8(9) . .
O14 Mg3 O11 166.3(9) . .
O14 Mg3 O12 89.6(9) . .
O14 Mg3 O13 71.6(9) . .
O14 Mg3 O15 76.8(9) . .
O14 Mg3 C24 97.2(9) . .
O15 Mg3 O10 100.5(9) . .
O15 Mg3 O11 111.5(9) . .
O15 Mg3 O12 166.4(9) . .
O15 Mg3 O13 97.9(7) . .
O15 Mg3 C24 149.5(9) . .
C19 O10 Mg3 112.6(18) . .
C20 O10 Mg3 118.5(17) . .
C20 O10 C19 121(2) . .
C21 O11 Mg3 131.0(18) . .
C21 O11 C22 101(2) . .
C22 O11 Mg3 119.4(18) . .
C23 O12 Mg3 122.1(19) . .
C24 O12 Mg3 103.5(18) . .
C24 O12 C23 115(2) . .
C25 O13 Mg3 111.4(17) . .
C25 O13 C26 125(2) . .
C26 O13 Mg3 101.9(18) . .
C27 O14 Mg3 111.5(18) . .
C28 O14 Mg3 114.5(17) . .
C28 O14 C27 131(2) . .
C29 O15 Mg3 114.9(18) . .
C29 O15 C30 119(2) . .
C30 O15 Mg3 124.1(18) . .
O10 C20 C21 121(2) . .
O11 C21 C20 94(2) . .
O12 C24 Mg3 46.6(13) . .
O12 C24 C25 105(2) . .
C25 C24 Mg3 84.7(16) . .
O13 C25 C24 100(2) . .
O14 C28 C29 105(2) . .
O15 C29 C28 96(2) . .
O16 Mg4 O18 94.8(4) . .
O16 Mg4 O19 167.1(5) . .
O16 Mg4 O20 96.9(5) . .
O16 Mg4 O21 93.6(5) . .
O17 Mg4 O16 78.3(5) . .
O17 Mg4 O18 98.0(5) . .
O17 Mg4 O19 93.4(5) . .
O17 Mg4 O20 93.9(5) . .
O17 Mg4 O21 167.5(5) . .
O19 Mg4 O18 76.4(5) . .
O20 Mg4 O18 164.7(5) . .
O20 Mg4 O19 93.4(4) . .
O20 Mg4 O21 77.4(5) . .
O21 Mg4 O18 92.2(5) . .
O21 Mg4 O19 96.1(5) . .
C31 O16 Mg4 126.5(11) . .
C32 O16 Mg4 114.7(11) . .
C32 O16 C31 109.5(14) . .
C33 O17 Mg4 113.2(11) . .
C34 O17 Mg4 129.1(12) . .
C34 O17 C33 111.9(15) . .
C35 O18 Mg4 125.8(12) . .
C36 O18 Mg4 114.6(11) . .
C36 O18 C35 113.4(15) . .
C37 O19 Mg4 115.2(11) . .
C37 O19 C38 110.7(15) . .
C38 O19 Mg4 125.4(12) . .
C39 O20 Mg4 124.1(12) . .
C40 O20 Mg4 114.4(10) . .
C40 O20 C39 109.0(14) . .
C41 O21 Mg4 116.4(11) . .
C42 O21 Mg4 128.8(12) . .
C42 O21 C41 110.9(14) . .
O16 C32 C33 104.7(15) . .
O17 C33 C32 107.3(15) . .
O18 C36 C37 106.8(14) . .
O19 C37 C36 104.5(14) . .
O20 C40 C41 107.5(15) . .
O21 C41 C40 105.9(15) . .
O22 Mg5 O23 73.6(4) . .
O24 Mg5 O22 79.0(5) . .
O24 Mg5 O23 94.3(5) . .
O25 Mg5 O22 92.7(5) . .
O25 Mg5 O23 162.6(6) . .
O25 Mg5 O24 72.1(5) . .
O25 Mg5 O26 101.3(5) . .
O25 Mg5 O27 96.2(5) . .
O26 Mg5 O22 164.5(5) . .
O26 Mg5 O23 93.7(5) . .
O26 Mg5 O24 111.4(5) . .
O26 Mg5 O27 79.9(5) . .
O27 Mg5 O22 92.1(5) . .
O27 Mg5 O23 95.0(5) . .
O27 Mg5 O24 164.8(4) . .
C43 O22 Mg5 124.7(12) . .
C44 O22 Mg5 120.4(10) . .
C44 O22 C43 110.5(15) . .
C45 O23 Mg5 118.3(10) . .
C45 O23 C46 113.4(15) . .
C46 O23 Mg5 125.6(12) . .
C47 O24 Mg5 117.8(13) . .
C48 O24 Mg5 125.3(12) . .
C48 O24 C47 113.7(12) . .
C49 O25 Mg5 112.5(11) . .
C49 O25 C50 112.5(14) . .
C50 O25 Mg5 125.4(12) . .
C51 O26 Mg5 125.3(12) . .
C51 O26 C52 112.6(14) . .
C52 O26 Mg5 112.5(11) . .
C53 O27 Mg5 115.2(14) . .
C54 O27 Mg5 127.1(15) . .
C54 O27 C53 112.2(12) . .
O22 C44 C45 107.7(15) . .
O23 C45 C44 109.7(15) . .
O24 C48 C49 97.9(15) . .
O25 C49 C48 106.0(15) . .
O26 C52 C53 108.8(18) . .
O27 C53 C52 103.4(18) . .
O29 B1 O28 112.7(8) . .
O29 B1 O31 108.2(8) . .
O30 B1 O28 107.2(8) . .
O30 B1 O29 108.0(8) . .
O30 B1 O31 113.3(8) . .
O31 B1 O28 107.4(8) . .
C55 O28 B1 121.2(7) . .
C58 O29 B1 122.0(7) . .
C61 O30 B1 122.4(7) . .
C64 O31 B1 121.6(7) . .
O28 C55 C56 107.5(7) . .
O28 C55 C57 110.1(8) . .
C57 C55 C56 113.0(8) . .
F1 C56 C55 109.2(8) . .
F1 C56 F2 107.8(9) . .
F2 C56 C55 111.4(8) . .
F3 C56 C55 112.1(8) . .
F3 C56 F1 107.5(8) . .
F3 C56 F2 108.7(8) . .
F4 C57 C55 112.3(9) . .
F4 C57 F5 107.0(8) . .
F5 C57 C55 113.2(8) . .
F6 C57 C55 110.8(8) . .
F6 C57 F4 106.2(8) . .
F6 C57 F5 107.0(9) . .
O29 C58 C59 111.7(8) . .
O29 C58 C60 107.0(7) . .
C59 C58 C60 112.4(9) . .
F7 C59 C58 112.7(9) . .
F7 C59 F8 107.5(8) . .
F7 C59 F9 107.1(9) . .
F8 C59 C58 113.8(9) . .
F8 C59 F9 105.3(9) . .
F9 C59 C58 110.0(8) . .
F10 C60 C58 112.1(9) . .
F10 C60 F12 106.6(8) . .
F11 C60 C58 110.5(8) . .
F11 C60 F10 107.6(9) . .
F11 C60 F12 106.5(9) . .
F12 C60 C58 113.2(9) . .
O30 C61 C62 110.7(8) . .
O30 C61 C63 108.9(8) . .
C63 C61 C62 112.7(8) . .
F13 C62 C61 111.0(8) . .
F13 C62 F15 105.8(8) . .
F14 C62 C61 112.0(8) . .
F14 C62 F13 106.9(8) . .
F14 C62 F15 107.5(8) . .
F15 C62 C61 113.3(8) . .
F16 C63 C61 114.3(9) . .
F16 C63 F17 107.1(9) . .
F16 C63 F18 107.8(9) . .
F17 C63 C61 112.2(9) . .
F18 C63 C61 110.0(9) . .
F18 C63 F17 105.0(9) . .
O31 C64 C65 108.0(7) . .
O31 C64 C66 110.2(7) . .
C65 C64 C66 113.0(8) . .
F19 C65 C64 113.9(8) . .
F19 C65 F20 105.5(8) . .
F20 C65 C64 109.9(7) . .
F21 C65 C64 113.3(8) . .
F21 C65 F19 107.2(7) . .
F21 C65 F20 106.6(8) . .
F22 C66 C64 112.2(8) . .
F22 C66 F23 106.3(7) . .
F23 C66 C64 112.6(7) . .
F24 C66 C64 110.6(8) . .
F24 C66 F22 108.3(8) . .
F24 C66 F23 106.6(8) . .
C91A O40 B4 118.5(10) . .
B4 O40 C91B 122.9(9) . .
B4 O41 C94A 123.8(9) . .
C94B O41 B4 117.4(10) . .
C97 O42 B4 121.4(7) . .
C100 O43 B4 121.8(7) . .
O40 C91A C92A 115.9(16) . .
O40 C91A C93A 100.9(13) . .
C93A C91A C92A 113.1(16) . .
F73A C92A C91A 110.1(17) . .
F74A C92A F73A 109(2) . .
F74A C92A C91A 108.8(16) . .
F75A C92A F73A 108.4(16) . .
F75A C92A F74A 108.6(18) . .
F75A C92A C91A 112.2(19) . .
F76A C93A F77A 106.4(14) . .
F76A C93A F78A 107.4(19) . .
F76A C93A C91A 113.2(16) . .
F77A C93A C91A 112.3(16) . .
F78A C93A F77A 105.6(16) . .
F78A C93A C91A 111.4(16) . .
O41 C94A C95A 104.7(15) . .
C96A C94A O41 113.4(14) . .
C96A C94A C95A 118.2(19) . .
F79A C95A F80A 110.2(19) . .
F79A C95A C94A 111.4(17) . .
F80A C95A C94A 111.9(15) . .
F81A C95A F79A 106.3(16) . .
F81A C95A F80A 107.2(16) . .
F81A C95A C94A 109.6(17) . .
F82A C96A C94A 109.6(19) . .
F83A C96A F82A 105.3(15) . .
F83A C96A C94A 109.5(18) . .
F84A C96A F82A 108.8(18) . .
F84A C96A F83A 111.5(19) . .
F84A C96A C94A 111.9(17) . .
O42 C97 C98 108.7(7) . .
O42 C97 C99 108.1(7) . .
C98 C97 C99 112.3(8) . .
F85 C98 F86 105.0(8) . .
F85 C98 C97 110.3(8) . .
F86 C98 C97 113.9(8) . .
F87 C98 F85 106.8(8) . .
F87 C98 F86 106.3(8) . .
F87 C98 C97 114.0(8) . .
F88 C99 F90 107.1(8) . .
F88 C99 C97 110.3(8) . .
F89 C99 F88 107.1(8) . .
F89 C99 F90 107.0(8) . .
F89 C99 C97 113.1(8) . .
F90 C99 C97 111.9(8) . .
O43 C100 C101 107.4(7) . .
O43 C100 C102 108.0(8) . .
C102 C100 C101 113.0(8) . .
F91 C101 C100 109.2(7) . .
F92 C101 F91 106.4(8) . .
F92 C101 F93 108.4(8) . .
F92 C101 C100 114.0(8) . .
F93 C101 F91 106.2(8) . .
F93 C101 C100 112.2(8) . .
F94 C102 F96 105.4(7) . .
F94 C102 C100 114.2(8) . .
F95 C102 F94 107.7(8) . .
F95 C102 F96 106.6(8) . .
F95 C102 C100 111.0(8) . .
F96 C102 C100 111.4(8) . .
O40 B4 O43 107.2(8) . .
O41 B4 O40 113.2(8) . .
O41 B4 O42 107.8(8) . .
O41 B4 O43 108.0(8) . .
O42 B4 O40 108.0(8) . .
O42 B4 O43 112.8(7) . .
B2 O32 C67A 123.4(10) . .
C67B O32 B2 117.7(11) . .
C70 O33 B2 121.5(7) . .
C73 O34 B2 122.7(7) . .
C76 O35 B2 122.4(7) . .
O32 C67A C68A 112.5(15) . .
C69A C67A O32 102.8(16) . .
C69A C67A C68A 122(2) . .
F25A C68A C67A 106(2) . .
F26A C68A F25A 107.9(18) . .
F26A C68A C67A 109(2) . .
F27A C68A F25A 106.7(18) . .
F27A C68A F26A 115(2) . .
F27A C68A C67A 111.7(19) . .
F28A C69A F30A 102.5(14) . .
F28A C69A C67A 112.7(16) . .
F29A C69A F28A 112.6(18) . .
F29A C69A F30A 105.1(15) . .
F29A C69A C67A 115.0(17) . .
F30A C69A C67A 107.6(16) . .
O33 C70 C71 111.1(10) . .
O33 C70 C72 108.4(9) . .
C72 C70 C71 112.9(10) . .
F31 C71 F32 107.6(10) . .
F31 C71 C70 111.9(11) . .
F32 C71 C70 111.2(11) . .
F33 C71 F31 107.2(11) . .
F33 C71 F32 108.8(12) . .
F33 C71 C70 109.9(10) . .
F34 C72 F36 106.8(11) . .
F34 C72 C70 113.6(12) . .
F35 C72 F34 104.8(12) . .
F35 C72 F36 109.1(13) . .
F35 C72 C70 109.9(10) . .
F36 C72 C70 112.4(11) . .
O34 C73 C74 108.5(8) . .
O34 C73 C75 107.4(7) . .
C75 C73 C74 111.3(8) . .
F37 C74 C73 109.9(7) . .
F38 C74 F37 106.9(8) . .
F38 C74 C73 111.6(9) . .
F39 C74 F37 107.7(9) . .
F39 C74 F38 106.5(7) . .
F39 C74 C73 114.0(8) . .
F40 C75 F41 106.8(9) . .
F40 C75 F42 108.3(9) . .
F40 C75 C73 114.8(9) . .
F41 C75 C73 108.8(8) . .
F42 C75 F41 105.4(9) . .
F42 C75 C73 112.2(9) . .
O35 C76 C77 108.2(8) . .
O35 C76 C78 109.3(8) . .
C77 C76 C78 113.2(8) . .
F43 C77 F44 107.1(8) . .
F43 C77 C76 112.8(8) . .
F44 C77 C76 113.3(8) . .
F45 C77 F43 107.1(8) . .
F45 C77 F44 106.2(8) . .
F45 C77 C76 109.9(8) . .
F46 C78 F48 106.2(8) . .
F46 C78 C76 110.8(8) . .
F47 C78 F46 108.1(9) . .
F47 C78 F48 105.9(8) . .
F47 C78 C76 114.4(9) . .
F48 C78 C76 111.1(8) . .
O32 B2 O33 111.8(8) . .
O32 B2 O35 108.0(8) . .
O34 B2 O32 108.4(8) . .
O34 B2 O33 107.9(8) . .
O34 B2 O35 114.2(8) . .
O35 B2 O33 106.6(8) . .
C79A O36 B3 120.2(11) . .
C79B O36 B3 123.5(10) . .
C82 O37 B3 123.3(7) . .
C85 O38 B3 121.4(7) . .
C88 O39 B3 123.4(7) . .
O36 C79A C80A 116.3(18) . .
O36 C79A C81A 102.3(16) . .
C81A C79A C80A 113.2(19) . .
F49A C80A F50A 108.9(17) . .
F49A C80A F51A 109(2) . .
F49A C80A C79A 112(2) . .
F50A C80A C79A 110.4(19) . .
F51A C80A F50A 107(2) . .
F51A C80A C79A 108.7(17) . .
F52A C81A C79A 111.1(17) . .
F53A C81A F52A 107.8(16) . .
F53A C81A F54A 105.2(15) . .
F53A C81A C79A 113.2(17) . .
F54A C81A F52A 104.9(18) . .
F54A C81A C79A 114.1(17) . .
O37 C82 C83 110.0(8) . .
O37 C82 C84 109.1(8) . .
C84 C82 C83 113.1(8) . .
F55 C83 F56 107.8(9) . .
F55 C83 F57 107.2(9) . .
F55 C83 C82 110.7(8) . .
F56 C83 F57 106.6(8) . .
F56 C83 C82 112.6(9) . .
F57 C83 C82 111.8(9) . .
F58 C84 F60 105.1(8) . .
F58 C84 C82 113.5(9) . .
F59 C84 F58 108.0(8) . .
F59 C84 F60 105.2(9) . .
F59 C84 C82 114.1(8) . .
F60 C84 C82 110.2(8) . .
O38 C85 C86A 103.2(10) . .
O38 C85 C87B 103.9(11) . .
C87A C85 O38 115.2(12) . .
C87A C85 C86A 115.1(16) . .
C86B C85 O38 111.2(10) . .
C86B C85 C87B 116.8(15) . .
F61A C86A F62A 108(2) . .
F61A C86A F63A 121(3) . .
F61A C86A C85 113(2) . .
F62A C86A C85 105.7(18) . .
F63A C86A F62A 104.6(18) . .
F63A C86A C85 103.0(18) . .
F64A C87A F65A 105.8(17) . .
F66A C87A F64A 103.2(17) . .
F66A C87A F65A 108(2) . .
F66A C87A C85 118.4(18) . .
C85 C87A F64A 115.2(18) . .
C85 C87A F65A 105.7(16) . .
O39 C88 C89 110.1(9) . .
O39 C88 C90 108.7(8) . .
C90 C88 C89 112.0(8) . .
F67 C89 C88 113.1(9) . .
F68 C89 F67 107.2(9) . .
F68 C89 F69 107.4(9) . .
F68 C89 C88 113.6(10) . .
F69 C89 F67 104.7(9) . .
F69 C89 C88 110.3(9) . .
F70 C90 F71 107.5(8) . .
F70 C90 F72 105.3(8) . .
F70 C90 C88 114.5(9) . .
F71 C90 F72 105.7(9) . .
F71 C90 C88 113.5(9) . .
F72 C90 C88 109.6(8) . .
O36 B3 O37 107.0(8) . .
O36 B3 O38 113.6(8) . .
O36 B3 O39 108.3(8) . .
O38 B3 O37 107.5(8) . .
O39 B3 O37 112.2(8) . .
O39 B3 O38 108.3(8) . .
O44 B5 O47 108.4(7) . .
O45 B5 O44 113.1(7) . .
O45 B5 O46 107.8(8) . .
O45 B5 O47 107.2(7) . .
O46 B5 O44 107.6(7) . .
O46 B5 O47 112.8(7) . .
C103 O44 B5 121.0(7) . .
C106 O45 B5 123.5(7) . .
C109 O46 B5 119.9(12) . .
C09B O46 B5 123.7(10) . .
C112 O47 B5 120.9(7) . .
O44 C103 C104 109.0(7) . .
O44 C103 C105 109.0(7) . .
C104 C103 C105 113.2(8) . .
F97 C104 C103 113.0(8) . .
F98 C104 C103 109.9(8) . .
F98 C104 F97 105.4(8) . .
F99 C104 C103 113.3(8) . .
F99 C104 F97 107.3(8) . .
F99 C104 F98 107.5(8) . .
F100 C105 C103 113.0(7) . .
F100 C105 F101 106.5(7) . .
F101 C105 C103 111.6(8) . .
F102 C105 C103 110.9(8) . .
F102 C105 F100 107.5(8) . .
F102 C105 F101 107.0(8) . .
O45 C106 C107 107.8(7) . .
O45 C106 C108 110.2(8) . .
C107 C106 C108 113.6(8) . .
F103 C107 C106 110.6(9) . .
F103 C107 F104 106.7(9) . .
F104 C107 C106 112.9(8) . .
F105 C107 C106 112.5(9) . .
F105 C107 F103 106.6(8) . .
F105 C107 F104 107.1(9) . .
F106 C108 C106 113.5(8) . .
F106 C108 F107 107.5(8) . .
F106 C108 F108 106.2(8) . .
F107 C108 C106 112.4(8) . .
F107 C108 F108 106.4(7) . .
F108 C108 C106 110.3(7) . .
O46 C109 C110 99.4(18) . .
O46 C109 C111 115(2) . .
C110 C109 C111 115(2) . .
F109 C110 C109 112.2(18) . .
F109 C110 F110 107(2) . .
F109 C110 F111 103.1(15) . .
F110 C110 C109 115.0(18) . .
F111 C110 C109 114.5(19) . .
F111 C110 F110 104.2(16) . .
F112 C111 C109 107(2) . .
F112 C111 F113 115(3) . .
F112 C111 F114 110(3) . .
F113 C111 C109 109(2) . .
F113 C111 F114 111(2) . .
F114 C111 C109 104(2) . .
O47 C112 C113 109.5(7) . .
O47 C112 C114 108.0(7) . .
C114 C112 C113 114.7(8) . .
F115 C113 C112 112.5(8) . .
F115 C113 F117 106.7(8) . .
F116 C113 C112 111.8(8) . .
F116 C113 F115 108.2(9) . .
F116 C113 F117 106.5(9) . .
F117 C113 C112 110.9(8) . .
F118 C114 C112 112.0(8) . .
F118 C114 F119 107.3(8) . .
F119 C114 C112 112.6(8) . .
F120 C114 C112 110.1(8) . .
F120 C114 F118 107.9(8) . .
F120 C114 F119 106.7(8) . .
C93B C91B O40 112.3(15) . .
C92B C91B O40 102.6(15) . .
C92B C91B C93B 115(2) . .
F76B C93B C91B 107.0(18) . .
F77B C93B C91B 110(2) . .
F77B C93B F76B 108.6(18) . .
F78B C93B C91B 110.0(18) . .
F78B C93B F76B 110.5(19) . .
F78B C93B F77B 110.2(18) . .
F73B C92B C91B 109.2(17) . .
F73B C92B F74B 104.2(14) . .
F75B C92B C91B 117.5(16) . .
F75B C92B F73B 108.4(15) . .
F75B C92B F74B 107.5(18) . .
F74B C92B C91B 109.3(16) . .
F83B C96B F82B 108.2(14) . .
F83B C96B C94B 112.8(15) . .
F83B C96B F84B 107.7(19) . .
F82B C96B C94B 112.3(16) . .
F82B C96B F84B 104.2(15) . .
F84B C96B C94B 111.1(16) . .
O41 C94B C96B 101.3(14) . .
O41 C94B C95B 116.1(18) . .
C96B C94B C95B 112.5(17) . .
F79B C95B C94B 109.0(18) . .
F79B C95B F81B 108(2) . .
F79B C95B F80B 113(2) . .
F81B C95B C94B 108.0(19) . .
F80B C95B C94B 111(2) . .
F80B C95B F81B 108.2(19) . .
O36 C79B C80B 104.9(17) . .
O36 C79B C81B 111.9(15) . .
C80B C79B C81B 118(2) . .
F50B C80B F49B 103.0(16) . .
F50B C80B C79B 112(2) . .
F49B C80B C79B 113.6(18) . .
F51B C80B F50B 105.0(17) . .
F51B C80B F49B 109(2) . .
F51B C80B C79B 113.2(19) . .
F54B C81B F53B 106.4(17) . .
F54B C81B C79B 108.2(18) . .
F53B C81B C79B 109(2) . .
F52B C81B F54B 113(2) . .
F52B C81B F53B 108.4(17) . .
F52B C81B C79B 111.9(18) . .
F66B C87B C85 108(2) . .
F64B C87B C85 104.9(19) . .
F64B C87B F66B 110.9(19) . .
F65B C87B C85 114.4(17) . .
F65B C87B F66B 107(2) . .
F65B C87B F64B 112(3) . .
C85 C86B F63B 113.0(16) . .
C85 C86B F61B 107.5(14) . .
F62B C86B C85 114.2(15) . .
F62B C86B F63B 106.6(14) . .
F62B C86B F61B 113.2(18) . .
F63B C86B F61B 101.7(15) . .
O32 C67B C69B 112.1(18) . .
O32 C67B C68B 102.4(15) . .
C68B C67B C69B 115.3(18) . .
F30B C69B C67B 104(2) . .
F28B C69B F30B 107(2) . .
F28B C69B C67B 108(2) . .
F29B C69B F30B 113(3) . .
F29B C69B F28B 115(3) . .
F29B C69B C67B 109(2) . .
F25B C68B F27B 108.0(18) . .
F25B C68B C67B 113.3(17) . .
F26B C68B F25B 104.4(16) . .
F26B C68B F27B 106(2) . .
F26B C68B C67B 113.6(18) . .
F27B C68B C67B 110.9(18) . .
F13B C11B C09B 112.2(16) . .
F14B C11B F13B 103.8(15) . .
F14B C11B C09B 110.2(17) . .
F12B C11B F13B 110(2) . .
F12B C11B F14B 107.4(16) . .
F12B C11B C09B 112.3(17) . .
F09B C10B F11B 106.4(16) . .
F09B C10B C09B 110.0(19) . .
F10B C10B F09B 112(2) . .
F10B C10B F11B 107.1(19) . .
F10B C10B C09B 110.4(16) . .
F11B C10B C09B 110(2) . .
O46 C09B C11B 104.0(15) . .
O46 C09B C10B 112.6(16) . .
C11B C09B C10B 117.2(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O1 2.062(6) .
Mg1 O1 2.062(6) 2_556
Mg1 O2 2.069(6) 2_556
Mg1 O2 2.069(6) .
Mg1 O3 2.069(7) .
Mg1 O3 2.068(7) 2_556
O1 C1 1.464(11) .
O1 C2 1.432(11) .
O2 C3 1.437(11) .
O2 C4 1.447(11) .
O3 C5 1.445(12) .
O3 C6 1.450(12) .
C2 C2 1.51(2) 2_556
C4 C6 1.476(15) 2_556
C6 C4 1.475(15) 2_556
Mg2 O4 2.045(12) .
Mg2 O5 2.065(10) .
Mg2 O6 2.069(12) .
Mg2 O7 2.063(10) .
Mg2 O8 2.099(13) .
Mg2 O9 2.091(12) .
O4 C7 1.455(16) .
O4 C8 1.44(2) .
O5 C9 1.47(2) .
O5 C10 1.429(17) .
O6 C11 1.442(16) .
O6 C12 1.42(2) .
O7 C13 1.52(3) .
O7 C14 1.447(17) .
O8 C15 1.465(15) .
O8 C16 1.47(2) .
O9 C17 1.44(2) .
O9 C18 1.445(16) .
C8 C9 1.518(17) .
C12 C13 1.526(17) .
C16 C17 1.513(16) .
Mg3 O10 2.02(2) .
Mg3 O11 2.07(2) .
Mg3 O12 2.08(2) .
Mg3 O13 2.21(2) .
Mg3 O14 2.00(2) .
Mg3 O15 2.00(2) .
Mg3 C24 2.78(3) .
O10 C19 1.533(18) .
O10 C20 1.444(18) .
O11 C21 1.474(19) .
O11 C22 1.480(18) .
O12 C23 1.448(18) .
O12 C24 1.426(18) .
O13 C25 1.433(18) .
O13 C26 1.479(18) .
O14 C27 1.520(18) .
O14 C28 1.483(18) .
O15 C29 1.444(18) .
O15 C30 1.501(19) .
C20 C21 1.507(19) .
C24 C25 1.522(19) .
C28 C29 1.571(19) .
Mg4 O16 2.042(13) .
Mg4 O17 2.036(13) .
Mg4 O18 2.097(13) .
Mg4 O19 2.090(13) .
Mg4 O20 2.050(13) .
Mg4 O21 2.072(13) .
O16 C31 1.460(16) .
O16 C32 1.436(16) .
O17 C33 1.448(16) .
O17 C34 1.411(17) .
O18 C35 1.440(16) .
O18 C36 1.426(16) .
O19 C37 1.437(16) .
O19 C38 1.446(16) .
O20 C39 1.464(16) .
O20 C40 1.445(16) .
O21 C41 1.450(16) .
O21 C42 1.436(16) .
C32 C33 1.502(17) .
C36 C37 1.535(17) .
C40 C41 1.517(17) .
Mg5 O22 2.126(13) .
Mg5 O23 2.139(12) .
Mg5 O24 2.064(10) .
Mg5 O25 1.992(12) .
Mg5 O26 2.004(12) .
Mg5 O27 2.056(10) .
O22 C43 1.444(16) .
O22 C44 1.416(16) .
O23 C45 1.439(16) .
O23 C46 1.451(16) .
O24 C47 1.431(16) .
O24 C48 1.430(17) .
O25 C49 1.444(16) .
O25 C50 1.451(16) .
O26 C51 1.435(16) .
O26 C52 1.440(16) .
O27 C53 1.448(17) .
O27 C54 1.425(17) .
C44 C45 1.516(17) .
C48 C49 1.574(18) .
C52 C53 1.56(2) .
B1 O28 1.477(12) .
B1 O29 1.463(13) .
B1 O30 1.460(13) .
B1 O31 1.474(12) .
O28 C55 1.393(10) .
O29 C58 1.388(11) .
O30 C61 1.388(11) .
O31 C64 1.396(10) .
C55 C56 1.539(14) .
C55 C57 1.510(13) .
C56 F1 1.325(11) .
C56 F2 1.326(11) .
C56 F3 1.320(12) .
C57 F4 1.334(11) .
C57 F5 1.335(12) .
C57 F6 1.314(12) .
C58 C59 1.508(14) .
C58 C60 1.527(14) .
C59 F7 1.319(12) .
C59 F8 1.330(12) .
C59 F9 1.348(13) .
C60 F10 1.337(11) .
C60 F11 1.330(12) .
C60 F12 1.339(12) .
C61 C62 1.515(13) .
C61 C63 1.501(14) .
C62 F13 1.345(11) .
C62 F14 1.343(11) .
C62 F15 1.350(11) .
C63 F16 1.315(12) .
C63 F17 1.347(12) .
C63 F18 1.339(12) .
C64 C65 1.500(13) .
C64 C66 1.513(13) .
C65 F19 1.343(10) .
C65 F20 1.354(11) .
C65 F21 1.335(11) .
C66 F22 1.336(11) .
C66 F23 1.350(10) .
C66 F24 1.328(11) .
F73A C92A 1.34(2) .
F74A C92A 1.32(3) .
F75A C92A 1.31(2) .
F76A C93A 1.33(2) .
F77A C93A 1.36(2) .
F78A C93A 1.35(3) .
F79A C95A 1.32(3) .
F80A C95A 1.33(2) .
F81A C95A 1.32(2) .
F82A C96A 1.38(2) .
F83A C96A 1.33(2) .
F84A C96A 1.23(3) .
F85 C98 1.341(11) .
F86 C98 1.352(11) .
F87 C98 1.320(11) .
F88 C99 1.325(11) .
F89 C99 1.325(11) .
F90 C99 1.328(11) .
F91 C101 1.344(11) .
F92 C101 1.314(11) .
F93 C101 1.317(11) .
F94 C102 1.344(11) .
F95 C102 1.319(11) .
F96 C102 1.344(11) .
O40 C91A 1.322(18) .
O40 B4 1.469(13) .
O40 C91B 1.54(2) .
O41 C94A 1.52(2) .
O41 B4 1.459(13) .
O41 C94B 1.301(19) .
O42 C97 1.396(10) .
O42 B4 1.461(12) .
O43 C100 1.395(11) .
O43 B4 1.477(11) .
C91A C92A 1.54(3) .
C91A C93A 1.52(3) .
C94A C95A 1.54(3) .
C94A C96A 1.50(3) .
C97 C98 1.494(13) .
C97 C99 1.543(12) .
C100 C101 1.530(13) .
C100 C102 1.508(13) .
F25A C68A 1.36(2) .
F26A C68A 1.32(2) .
F27A C68A 1.24(4) .
F28A C69A 1.35(2) .
F29A C69A 1.30(3) .
F30A C69A 1.40(2) .
F31 C71 1.329(14) .
F32 C71 1.334(15) .
F33 C71 1.322(15) .
F34 C72 1.328(16) .
F35 C72 1.302(15) .
F36 C72 1.330(15) .
F37 C74 1.337(11) .
F38 C74 1.337(11) .
F39 C74 1.318(11) .
F40 C75 1.327(13) .
F41 C75 1.359(12) .
F42 C75 1.339(12) .
F43 C77 1.340(12) .
F44 C77 1.341(11) .
F45 C77 1.336(11) .
F46 C78 1.327(12) .
F47 C78 1.315(12) .
F48 C78 1.361(12) .
O32 C67A 1.52(2) .
O32 B2 1.458(12) .
O32 C67B 1.31(2) .
O33 C70 1.365(12) .
O33 B2 1.486(13) .
O34 C73 1.393(10) .
O34 B2 1.451(12) .
O35 C76 1.387(11) .
O35 B2 1.471(12) .
C67A C68A 1.52(3) .
C67A C69A 1.51(3) .
C70 C71 1.548(15) .
C70 C72 1.510(17) .
C73 C74 1.529(13) .
C73 C75 1.518(14) .
C76 C77 1.496(13) .
C76 C78 1.506(13) .
F49A C80A 1.28(2) .
F50A C80A 1.36(2) .
F51A C80A 1.30(3) .
F52A C81A 1.38(3) .
F53A C81A 1.35(2) .
F54A C81A 1.36(2) .
F55 C83 1.322(12) .
F56 C83 1.323(11) .
F57 C83 1.328(12) .
F58 C84 1.333(11) .
F59 C84 1.324(12) .
F60 C84 1.368(12) .
F61A C86A 1.08(4) .
F62A C86A 1.36(3) .
F63A C86A 1.36(3) .
F64A C87A 1.38(2) .
F65A C87A 1.39(3) .
F66A C87A 1.31(2) .
F67 C89 1.347(13) .
F68 C89 1.335(13) .
F69 C89 1.340(12) .
F70 C90 1.331(12) .
F71 C90 1.338(12) .
F72 C90 1.368(12) .
O36 C79A 1.33(2) .
O36 B3 1.455(12) .
O36 C79B 1.45(2) .
O37 C82 1.390(11) .
O37 B3 1.480(12) .
O38 C85 1.401(11) .
O38 B3 1.468(13) .
O39 C88 1.377(11) .
O39 B3 1.461(12) .
C79A C80A 1.54(3) .
C79A C81A 1.50(3) .
C82 C83 1.511(14) .
C82 C84 1.501(14) .
C85 C86A 1.77(3) .
C85 C87A 1.38(2) .
C85 C87B 1.69(3) .
C85 C86B 1.36(2) .
C88 C89 1.508(14) .
C88 C90 1.497(14) .
B5 O44 1.468(12) .
B5 O45 1.462(12) .
B5 O46 1.467(12) .
B5 O47 1.476(12) .
O44 C103 1.396(10) .
O45 C106 1.382(11) .
O46 C109 1.38(3) .
O46 C09B 1.43(2) .
O47 C112 1.388(10) .
C103 C104 1.505(13) .
C103 C105 1.528(13) .
C104 F97 1.346(11) .
C104 F98 1.347(12) .
C104 F99 1.325(11) .
C105 F100 1.335(10) .
C105 F101 1.337(10) .
C105 F102 1.331(11) .
C106 C107 1.508(13) .
C106 C108 1.516(12) .
C107 F103 1.340(12) .
C107 F104 1.342(12) .
C107 F105 1.316(12) .
C108 F106 1.319(11) .
C108 F107 1.332(11) .
C108 F108 1.339(11) .
C109 C110 1.53(3) .
C109 C111 1.59(4) .
C110 F109 1.36(2) .
C110 F110 1.38(3) .
C110 F111 1.37(2) .
C111 F112 1.25(4) .
C111 F113 1.27(3) .
C111 F114 1.35(3) .
C112 C113 1.519(13) .
C112 C114 1.513(14) .
C113 F115 1.332(11) .
C113 F116 1.314(13) .
C113 F117 1.349(11) .
C114 F118 1.329(11) .
C114 F119 1.342(11) .
C114 F120 1.329(11) .
C91B C93B 1.53(3) .
C91B C92B 1.51(3) .
F76B C93B 1.34(2) .
F77B C93B 1.32(2) .
C93B F78B 1.27(3) .
F73B C92B 1.36(2) .
F75B C92B 1.27(2) .
C92B F74B 1.37(3) .
F83B C96B 1.33(2) .
F82B C96B 1.36(2) .
C96B C94B 1.55(3) .
C96B F84B 1.39(3) .
C94B C95B 1.57(3) .
F79B C95B 1.28(3) .
F81B C95B 1.37(3) .
F80B C95B 1.30(3) .
F54B C81B 1.33(2) .
F50B C80B 1.35(2) .
F49B C80B 1.38(2) .
F53B C81B 1.36(2) .
F52B C81B 1.26(3) .
F51B C80B 1.34(3) .
C79B C80B 1.48(3) .
C79B C81B 1.56(3) .
F66B C87B 1.34(3) .
F64B C87B 1.33(3) .
F65B C87B 1.26(4) .
F62B C86B 1.30(2) .
F63B C86B 1.39(2) .
F61B C86B 1.50(3) .
F25B C68B 1.38(2) .
F30B C69B 1.40(3) .
F26B C68B 1.32(2) .
F28B C69B 1.33(3) .
F29B C69B 1.17(4) .
F27B C68B 1.38(3) .
C67B C69B 1.62(3) .
C67B C68B 1.54(3) .
F13B C11B 1.35(2) .
F09B C10B 1.31(2) .
F14B C11B 1.34(2) .
F10B C10B 1.27(3) .
F11B C10B 1.36(2) .
C11B F12B 1.29(3) .
C11B C09B 1.52(3) .
C10B C09B 1.53(3) .
