#------------------------------------------------------------------------------
#$Date: 2022-09-08 01:01:21 +0300 (Thu, 08 Sep 2022) $
#$Revision: 277714 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/06/7130687.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_7130687
loop_
_publ_author_name
'Okokhere-Edeghoghon, Bibian'
'Hill, Michael S.'
'Mahon, Mary F.'
'McMullin, Claire L.'
_publ_section_title
;
 Diverse reactivity of a magnesium silanide toward ketones
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC03966D
_journal_year                    2022
_chemical_formula_moiety         'C63 H70 F2 Mg N2 O2 Si'
_chemical_formula_sum            'C63 H70 F2 Mg N2 O2 Si'
_chemical_formula_weight         977.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-11-19
_audit_creation_method
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6427)
;
_audit_update_record
;
2022-04-18 deposited with the CCDC.	2022-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.878(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.7577(7)
_cell_length_b                   13.5109(3)
_cell_length_c                   22.2296(8)
_cell_measurement_reflns_used    6001
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.7790
_cell_measurement_theta_min      3.9500
_cell_volume                     5383.4(3)
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_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 0.989
_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           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_unetI/netI     0.0607
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            38292
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.050
_diffrn_reflns_theta_min         3.938
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.909
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86031
_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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_description       plate
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.127
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.062
_refine_diff_density_max         1.616
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     691
_refine_ls_number_reflns         10654
_refine_ls_number_restraints     186
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0604
_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)+(0.0862P)²+1.7216P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1544
_refine_ls_wR_factor_ref         0.1750
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7393
_reflns_number_total             10654
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc03966d2.cif
_cod_data_source_block           s21msh106-cpd4
_cod_database_code               7130687
_shelxl_version_number           2014-3
_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
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F1-C40 \\sim F1A-C34A
 with sigma of 0.005
 F1-C41 \\sim C33A-F1A
 with sigma of 0.005
 F1-C39 \\sim C35A-F1A
 with sigma of 0.005
 C36-C34 \\sim C36A-C34A
 with sigma of 0.04
 C33-F1A \\sim C33A-F1A
 with sigma of 0.04
 C35-F1A \\sim C35A-F1A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim C31A \\sim C32A
\\sim C33A \\sim C34A \\sim C35A \\sim C36A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.01 within 2A
4. Others
 Fixed Sof: H40(0.15) F1(0.85) C31(0.85) C36(0.85) H36(0.85) C35(0.85)
 H35(0.85) C34(0.85) H34(0.85) C33(0.85) H33(0.85) C32(0.85) H32(0.85)
 F1A(0.15) C31A(0.15) C36A(0.15) H36A(0.15) C35A(0.15) H35A(0.15) C34A(0.15)
 C33A(0.15) H33A(0.15) C32A(0.15) H32A(0.15)
5.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27), C55(H55)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C38(H38),
 C39(H39), C40(H40), C41(H41), C42(H42), C45(H45), C46(H46), C47(H47), C48(H48),
  C49(H49), C51(H51), C52(H52), C54(H54), C59(H59), C60(H60), C61(H61),
 C62(H62), C63(H63), C36(H36), C35(H35), C34(H34), C33(H33), C32(H32),
 C36A(H36A), C35A(H35A), C33A(H33A), C32A(H32A)
5.c Fitted hexagon refined as free rotating group:
 C31(C36,C35,C34,C33,C32), C31A(C36A,C35A,C34A,C33A,C32A)
5.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), C56(H56A,H56B,H56C), C57(H57A,
 H57B,H57C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
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
Si1 Si 0.26641(4) 0.35567(6) 0.52497(4) 0.03175(18) Uani 1 1 d . . . . .
Mg1 Mg 0.27217(5) 0.73954(6) 0.52568(4) 0.02436(19) Uani 1 1 d . . . . .
F2 F 0.17040(14) 0.24848(19) 0.67456(13) 0.0766(7) Uani 1 1 d . . . . .
O1 O 0.23339(12) 0.68400(14) 0.43541(9) 0.0358(4) Uani 1 1 d . . . . .
O2 O 0.27652(11) 0.61831(14) 0.56941(9) 0.0321(4) Uani 1 1 d . . . . .
N1 N 0.20893(12) 0.84657(15) 0.54244(11) 0.0259(4) Uani 1 1 d . . . . .
N2 N 0.35419(12) 0.83483(16) 0.52922(11) 0.0268(5) Uani 1 1 d . . . . .
C1 C 0.20168(16) 0.9973(2) 0.60224(15) 0.0358(6) Uani 1 1 d . . . . .
H1A H 0.1531 1.0117 0.5669 0.054 Uiso 1 1 calc R U . . .
H1B H 0.2299 1.0582 0.6167 0.054 Uiso 1 1 calc R U . . .
H1C H 0.1953 0.9676 0.6392 0.054 Uiso 1 1 calc R U . . .
C2 C 0.24320(15) 0.92637(19) 0.57721(13) 0.0284(5) Uani 1 1 d . . . . .
C3 C 0.31767(15) 0.95219(19) 0.59225(14) 0.0299(5) Uani 1 1 d . . . . .
H3 H 0.3382 1.0010 0.6251 0.036 Uiso 1 1 calc R U . . .
C4 C 0.36621(14) 0.91613(19) 0.56554(14) 0.0285(5) Uani 1 1 d . . . . .
C5 C 0.43465(17) 0.9787(2) 0.58022(18) 0.0432(7) Uani 1 1 d . . . . .
H5A H 0.4674 0.9749 0.6271 0.065 Uiso 1 1 calc R U . . .
H5B H 0.4198 1.0470 0.5683 0.065 Uiso 1 1 calc R U . . .
H5C H 0.4608 0.9546 0.5547 0.065 Uiso 1 1 calc R U . . .
C6 C 0.39764(14) 0.8186(2) 0.49163(13) 0.0287(5) Uani 1 1 d . . . . .
C7 C 0.37592(15) 0.8661(2) 0.42971(14) 0.0327(6) Uani 1 1 d . . . . .
C8 C 0.41601(17) 0.8463(2) 0.39227(15) 0.0375(6) Uani 1 1 d . . . . .
H8 H 0.4021 0.8773 0.3509 0.045 Uiso 1 1 calc R U . . .
C9 C 0.47554(17) 0.7820(3) 0.41489(16) 0.0423(7) Uani 1 1 d . . . . .
H9 H 0.5022 0.7697 0.3892 0.051 Uiso 1 1 calc R U . . .
C10 C 0.49604(17) 0.7357(3) 0.47514(16) 0.0429(7) Uani 1 1 d . . . . .
H10 H 0.5367 0.6918 0.4901 0.051 Uiso 1 1 calc R U . . .
C11 C 0.45777(15) 0.7525(2) 0.51459(14) 0.0343(6) Uani 1 1 d . . . . .
C12 C 0.48583(17) 0.7011(2) 0.58151(15) 0.0388(7) Uani 1 1 d . . . . .
H12 H 0.4473 0.7080 0.5987 0.047 Uiso 1 1 calc R U . . .
C13 C 0.4998(2) 0.5912(3) 0.57650(19) 0.0508(8) Uani 1 1 d . . . . .
H13A H 0.4576 0.5625 0.5397 0.076 Uiso 1 1 calc R U . . .
H13B H 0.5061 0.5584 0.6173 0.076 Uiso 1 1 calc R U . . .
H13C H 0.5445 0.5827 0.5693 0.076 Uiso 1 1 calc R U . . .
C14 C 0.5578(2) 0.7488(3) 0.63134(17) 0.0567(9) Uani 1 1 d . . . . .
H14A H 0.5954 0.7465 0.6140 0.085 Uiso 1 1 calc R U . . .
H14B H 0.5755 0.7129 0.6730 0.085 Uiso 1 1 calc R U . . .
H14C H 0.5481 0.8171 0.6386 0.085 Uiso 1 1 calc R U . . .
C15 C 0.31161(17) 0.9381(2) 0.40269(15) 0.0403(7) Uani 1 1 d . . . . .
H15 H 0.2882 0.9412 0.4342 0.048 Uiso 1 1 calc R U . . .
C16 C 0.3391(2) 1.0425(3) 0.3967(2) 0.0625(10) Uani 1 1 d . . . . .
H16A H 0.3753 1.0643 0.4398 0.094 Uiso 1 1 calc R U . . .
H16B H 0.2971 1.0879 0.3806 0.094 Uiso 1 1 calc R U . . .
H16C H 0.3622 1.0412 0.3658 0.094 Uiso 1 1 calc R U . . .
C17 C 0.2526(2) 0.9061(3) 0.33573(18) 0.0545(9) Uani 1 1 d . . . . .
H17A H 0.2749 0.9002 0.3045 0.082 Uiso 1 1 calc R U . . .
H17B H 0.2130 0.9549 0.3198 0.082 Uiso 1 1 calc R U . . .
H17C H 0.2323 0.8426 0.3402 0.082 Uiso 1 1 calc R U . . .
C18 C 0.12926(14) 0.83893(19) 0.52217(14) 0.0283(5) Uani 1 1 d . . . . .
C19 C 0.08137(16) 0.8730(2) 0.45877(15) 0.0341(6) Uani 1 1 d . . . . .
C20 C 0.00501(17) 0.8702(2) 0.44082(17) 0.0440(7) Uani 1 1 d . . . . .
H20 H -0.0277 0.8945 0.3990 0.053 Uiso 1 1 calc R U . . .
C21 C -0.02412(17) 0.8330(2) 0.48237(18) 0.0464(8) Uani 1 1 d . . . . .
H21 H -0.0760 0.8332 0.4694 0.056 Uiso 1 1 calc R U . . .
C22 C 0.02293(16) 0.7954(2) 0.54299(17) 0.0408(7) Uani 1 1 d . . . . .
H22 H 0.0027 0.7679 0.5707 0.049 Uiso 1 1 calc R U . . .
C23 C 0.10079(15) 0.7971(2) 0.56446(15) 0.0335(6) Uani 1 1 d . . . . .
C24 C 0.14961(17) 0.7526(3) 0.63147(15) 0.0408(7) Uani 1 1 d . . . . .
H24 H 0.2023 0.7661 0.6407 0.049 Uiso 1 1 calc R U . . .
C25 C 0.1342(2) 0.7984(3) 0.68757(18) 0.0584(10) Uani 1 1 d . . . . .
H25A H 0.1428 0.8693 0.6890 0.088 Uiso 1 1 calc R U . . .
H25B H 0.1673 0.7691 0.7295 0.088 Uiso 1 1 calc R U . . .
H25C H 0.0828 0.7859 0.6797 0.088 Uiso 1 1 calc R U . . .
C26 C 0.1392(2) 0.6409(3) 0.63081(18) 0.0507(8) Uani 1 1 d . . . . .
H26A H 0.0873 0.6259 0.6199 0.076 Uiso 1 1 calc R U . . .
H26B H 0.1704 0.6141 0.6742 0.076 Uiso 1 1 calc R U . . .
H26C H 0.1532 0.6115 0.5979 0.076 Uiso 1 1 calc R U . . .
C27 C 0.11132(17) 0.9121(2) 0.41084(15) 0.0388(7) Uani 1 1 d . . . . .
H27 H 0.1613 0.8823 0.4236 0.047 Uiso 1 1 calc R U . . .
C28 C 0.1216(2) 1.0234(3) 0.4161(2) 0.0592(10) Uani 1 1 d . . . . .
H28A H 0.0739 1.0551 0.4053 0.089 Uiso 1 1 calc R U . . .
H28B H 0.1417 1.0455 0.3854 0.089 Uiso 1 1 calc R U . . .
H28C H 0.1559 1.0408 0.4610 0.089 Uiso 1 1 calc R U . . .
C29 C 0.0634(2) 0.8815(3) 0.33925(17) 0.0520(8) Uani 1 1 d . . . . .
H29A H 0.0541 0.8108 0.3374 0.078 Uiso 1 1 calc R U . . .
H29B H 0.0893 0.8974 0.3119 0.078 Uiso 1 1 calc R U . . .
H29C H 0.0163 0.9168 0.3229 0.078 Uiso 1 1 calc R U . . .
C30 C 0.19717(16) 0.62715(19) 0.38934(13) 0.0313(6) Uani 1 1 d . . . . .
C37 C 0.23502(16) 0.5798(2) 0.35263(14) 0.0319(6) Uani 1 1 d . . . . .
C38 C 0.30100(17) 0.6230(2) 0.35540(15) 0.0392(7) Uani 1 1 d . . . . .
H38 H 0.3196 0.6811 0.3801 0.047 Uiso 1 1 calc R U . . .
C39 C 0.33820(19) 0.5802(3) 0.32206(16) 0.0451(8) Uani 1 1 d D . . . .
H39 H 0.3817 0.6095 0.3228 0.054 Uiso 1 1 calc R U . . .
C40 C 0.31091(19) 0.4938(3) 0.28754(16) 0.0455(8) Uani 1 1 d D . . . .
H40 H 0.3365 0.4651 0.2646 0.055 Uiso 0.15 1 calc R U P A 2
C41 C 0.24802(19) 0.4479(2) 0.28512(16) 0.0425(7) Uani 1 1 d D . . . .
H41 H 0.2314 0.3883 0.2618 0.051 Uiso 1 1 calc R U . . .
C42 C 0.20952(17) 0.4913(2) 0.31783(14) 0.0361(6) Uani 1 1 d . . . . .
H42 H 0.1661 0.4612 0.3166 0.043 Uiso 1 1 calc R U . . .
C43 C 0.31063(15) 0.5702(2) 0.62623(13) 0.0307(6) Uani 1 1 d . . . . .
C44 C 0.37466(16) 0.6239(2) 0.67761(13) 0.0335(6) Uani 1 1 d . . . . .
C45 C 0.36987(17) 0.7252(2) 0.68542(14) 0.0363(6) Uani 1 1 d . . . . .
H45 H 0.3239 0.7570 0.6616 0.044 Uiso 1 1 calc R U . . .
C46 C 0.42993(19) 0.7813(3) 0.72690(15) 0.0469(8) Uani 1 1 d . . . . .
H46 H 0.4244 0.8498 0.7308 0.056 Uiso 1 1 calc R U . . .
C47 C 0.4983(2) 0.7363(3) 0.76264(16) 0.0531(9) Uani 1 1 d . . . . .
H47 H 0.5398 0.7739 0.7902 0.064 Uiso 1 1 calc R U . . .
C48 C 0.50422(18) 0.6347(3) 0.75705(16) 0.0505(9) Uani 1 1 d . . . . .
H48 H 0.5498 0.6031 0.7823 0.061 Uiso 1 1 calc R U . . .
C49 C 0.44396(17) 0.5790(3) 0.71485(15) 0.0420(7) Uani 1 1 d . . . . .
H49 H 0.4495 0.5105 0.7111 0.050 Uiso 1 1 calc R U . . .
C50 C 0.28608(16) 0.4777(2) 0.63443(14) 0.0328(6) Uani 1 1 d . . . . .
C51 C 0.31215(18) 0.4287(2) 0.69777(16) 0.0406(7) Uani 1 1 d . . . . .
H51 H 0.3556 0.4522 0.7329 0.049 Uiso 1 1 calc R U . . .
C52 C 0.27613(19) 0.3498(3) 0.70846(17) 0.0458(8) Uani 1 1 d . . . . .
H52 H 0.2959 0.3168 0.7495 0.055 Uiso 1 1 calc R U . . .
C53 C 0.20762(19) 0.3178(2) 0.65621(18) 0.0452(8) Uani 1 1 d . . . . .
C54 C 0.17923(17) 0.3549(2) 0.59535(16) 0.0386(7) Uani 1 1 d . . . . .
H54 H 0.1311 0.3367 0.5648 0.046 Uiso 1 1 calc R U . . .
C55 C 0.22465(16) 0.4264(2) 0.57565(14) 0.0321(6) Uani 1 1 d . . . . .
H55 H 0.1907 0.4778 0.5469 0.038 Uiso 1 1 calc R U . . .
C56 C 0.30957(19) 0.2376(2) 0.56752(17) 0.0481(8) Uani 1 1 d . . . . .
H56A H 0.2706 0.1918 0.5649 0.072 Uiso 1 1 calc R U . . .
H56B H 0.3418 0.2510 0.6137 0.072 Uiso 1 1 calc R U . . .
H56C H 0.3387 0.2088 0.5461 0.072 Uiso 1 1 calc R U . . .
C57 C 0.33724(17) 0.4316(2) 0.51150(17) 0.0426(7) Uani 1 1 d . . . . .
H57A H 0.3486 0.4014 0.4772 0.064 Uiso 1 1 calc R U . . .
H57B H 0.3823 0.4352 0.5524 0.064 Uiso 1 1 calc R U . . .
H57C H 0.3178 0.4977 0.4978 0.064 Uiso 1 1 calc R U . . .
C58 C 0.19183(16) 0.3235(2) 0.44068(15) 0.0341(6) Uani 1 1 d . . . . .
C59 C 0.11838(16) 0.3557(2) 0.41595(16) 0.0379(6) Uani 1 1 d . . . . .
H59 H 0.1023 0.3926 0.4433 0.045 Uiso 1 1 calc R U . . .
C60 C 0.06817(18) 0.3341(2) 0.35136(17) 0.0445(7) Uani 1 1 d . . . . .
H60 H 0.0189 0.3575 0.3353 0.053 Uiso 1 1 calc R U . . .
C61 C 0.0903(2) 0.2788(2) 0.31092(17) 0.0496(8) Uani 1 1 d . . . . .
H61 H 0.0561 0.2641 0.2673 0.060 Uiso 1 1 calc R U . . .
C62 C 0.1628(2) 0.2446(2) 0.33441(17) 0.0473(8) Uani 1 1 d . . . . .
H62 H 0.1781 0.2065 0.3070 0.057 Uiso 1 1 calc R U . . .
C63 C 0.21269(18) 0.2669(2) 0.39839(16) 0.0404(7) Uani 1 1 d . . . . .
H63 H 0.2619 0.2434 0.4140 0.049 Uiso 1 1 calc R U . . .
F1 F 0.34619(14) 0.4528(2) 0.25434(12) 0.0584(6) Uani 0.85 1 d D . P B 1
C31 C 0.11723(14) 0.6106(6) 0.3742(2) 0.0323(11) Uani 0.85 1 d G U P C 1
C36 C 0.0642(2) 0.5931(5) 0.3100(2) 0.0367(9) Uani 0.85 1 d DG U P C 1
H36 H 0.0785 0.5908 0.2748 0.044 Uiso 0.85 1 calc R U P C 1
C35 C -0.01009(17) 0.5789(3) 0.29802(13) 0.0456(10) Uani 0.85 1 d DG U P C 1
H35 H -0.0460 0.5670 0.2546 0.055 Uiso 0.85 1 calc R U P C 1
C34 C -0.03132(13) 0.5822(3) 0.35019(14) 0.0476(10) Uani 0.85 1 d DG U P C 1
H34 H -0.0816 0.5726 0.3421 0.057 Uiso 0.85 1 calc R U P C 1
C33 C 0.02172(19) 0.5998(3) 0.41437(12) 0.0459(10) Uani 0.85 1 d DG U P C 1
H33 H 0.0074 0.6020 0.4497 0.055 Uiso 0.85 1 calc R U P C 1
C32 C 0.09600(17) 0.6140(5) 0.42639(17) 0.0371(9) Uani 0.85 1 d G U P C 1
H32 H 0.1319 0.6258 0.4698 0.045 Uiso 0.85 1 calc R U P C 1
F1A F -0.1047(6) 0.5702(11) 0.3098(8) 0.075(5) Uani 0.15 1 d D . P C 2
C31A C 0.1190(7) 0.603(4) 0.3683(17) 0.032(3) Uani 0.15 1 d G U P C 2
C36A C 0.0726(11) 0.588(3) 0.3016(15) 0.040(3) Uani 0.15 1 d DG U P C 2
H36A H 0.0933 0.5811 0.2707 0.048 Uiso 0.15 1 calc R U P C 2
C35A C -0.0042(10) 0.584(2) 0.2806(10) 0.048(3) Uani 0.15 1 d DG U P C 2
H35A H -0.0356 0.5743 0.2355 0.057 Uiso 0.15 1 calc R U P C 2
C34A C -0.0348(6) 0.5947(18) 0.3263(7) 0.048(3) Uani 0.15 1 d DG U P C 2
C33A C 0.0116(9) 0.609(2) 0.3930(8) 0.041(3) Uani 0.15 1 d DG U P C 2
H33A H -0.0091 0.6163 0.4239 0.050 Uiso 0.15 1 calc R U P C 2
C32A C 0.0885(9) 0.613(3) 0.4140(12) 0.040(3) Uani 0.15 1 d G U P C 2
H32A H 0.1198 0.6232 0.4591 0.049 Uiso 0.15 1 calc R U P C 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'
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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C56 Si1 C55 110.33(14) . . ?
C56 Si1 C58 107.84(14) . . ?
C57 Si1 C55 111.12(13) . . ?
C57 Si1 C56 109.80(16) . . ?
C57 Si1 C58 107.10(14) . . ?
C58 Si1 C55 110.54(13) . . ?
O1 Mg1 N1 116.69(10) . . ?
O1 Mg1 N2 103.96(9) . . ?
O2 Mg1 O1 96.19(9) . . ?
O2 Mg1 N1 114.74(9) . . ?
O2 Mg1 N2 131.50(10) . . ?
N2 Mg1 N1 94.75(9) . . ?
C30 O1 Mg1 156.93(18) . . ?
C43 O2 Mg1 144.19(19) . . ?
C2 N1 Mg1 118.50(17) . . ?
C2 N1 C18 117.3(2) . . ?
C18 N1 Mg1 124.11(16) . . ?
C4 N2 Mg1 118.79(16) . . ?
C4 N2 C6 118.7(2) . . ?
C6 N2 Mg1 122.43(17) . . ?
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 120.3(2) . . ?
N1 C2 C3 124.2(2) . . ?
C3 C2 C1 115.5(2) . . ?
C2 C3 H3 115.0 . . ?
C2 C3 C4 129.9(2) . . ?
C4 C3 H3 115.0 . . ?
N2 C4 C3 124.3(2) . . ?
N2 C4 C5 120.7(2) . . ?
C3 C4 C5 114.9(2) . . ?
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 118.9(2) . . ?
C11 C6 N2 120.4(2) . . ?
C11 C6 C7 120.6(2) . . ?
C6 C7 C15 122.7(2) . . ?
C8 C7 C6 118.6(3) . . ?
C8 C7 C15 118.7(3) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.1(3) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 119.9(3) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.5(3) . . ?
C11 C10 H10 119.3 . . ?
C6 C11 C12 123.5(2) . . ?
C10 C11 C6 118.4(3) . . ?
C10 C11 C12 118.0(3) . . ?
C11 C12 H12 108.2 . . ?
C11 C12 C13 112.1(3) . . ?
C11 C12 C14 111.2(3) . . ?
C13 C12 H12 108.2 . . ?
C13 C12 C14 108.8(3) . . ?
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 . . ?
C7 C15 H15 108.1 . . ?
C7 C15 C16 110.9(3) . . ?
C7 C15 C17 112.1(3) . . ?
C16 C15 H15 108.1 . . ?
C17 C15 H15 108.1 . . ?
C17 C15 C16 109.3(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 118.3(2) . . ?
C23 C18 N1 120.7(2) . . ?
C23 C18 C19 120.9(2) . . ?
C18 C19 C27 121.5(2) . . ?
C20 C19 C18 118.1(3) . . ?
C20 C19 C27 120.4(3) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 C19 121.9(3) . . ?
C21 C20 H20 119.0 . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.6(3) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.3(3) . . ?
C23 C22 H22 119.4 . . ?
C18 C23 C22 118.0(3) . . ?
C18 C23 C24 123.3(2) . . ?
C22 C23 C24 118.7(3) . . ?
C23 C24 H24 108.0 . . ?
C23 C24 C25 112.2(3) . . ?
C23 C24 C26 110.8(3) . . ?
C25 C24 H24 108.0 . . ?
C26 C24 H24 108.0 . . ?
C26 C24 C25 109.6(3) . . ?
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 107.1 . . ?
C19 C27 C28 111.8(3) . . ?
C19 C27 C29 112.6(3) . . ?
C28 C27 H27 107.1 . . ?
C28 C27 C29 110.7(3) . . ?
C29 C27 H27 107.1 . . ?
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 . . ?
O1 C30 C37 118.6(3) . . ?
O1 C30 C31 118.0(3) . . ?
O1 C30 C31A 125.0(16) . . ?
C37 C30 C31 123.4(3) . . ?
C31A C30 C37 116.4(16) . . ?
C38 C37 C30 118.4(3) . . ?
C42 C37 C30 122.1(3) . . ?
C42 C37 C38 119.4(3) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.0(3) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 120.5 . . ?
C38 C39 C40 119.0(3) . . ?
C40 C39 H39 120.5 . . ?
C39 C40 H40 118.6 . . ?
C41 C40 C39 122.8(3) . . ?
C41 C40 H40 118.6 . . ?
F1 C40 C39 119.3(3) . . ?
F1 C40 C41 117.9(3) . . ?
C40 C41 H41 120.7 . . ?
C40 C41 C42 118.5(3) . . ?
C42 C41 H41 120.7 . . ?
C37 C42 H42 119.9 . . ?
C41 C42 C37 120.2(3) . . ?
C41 C42 H42 119.9 . . ?
O2 C43 C44 114.8(2) . . ?
O2 C43 C50 120.3(3) . . ?
C50 C43 C44 124.9(3) . . ?
C45 C44 C43 119.7(3) . . ?
C45 C44 C49 116.9(3) . . ?
C49 C44 C43 123.0(3) . . ?
C44 C45 H45 118.7 . . ?
C46 C45 C44 122.7(3) . . ?
C46 C45 H45 118.7 . . ?
C45 C46 H46 120.1 . . ?
C45 C46 C47 119.8(3) . . ?
C47 C46 H46 120.1 . . ?
C46 C47 H47 120.6 . . ?
C46 C47 C48 118.8(3) . . ?
C48 C47 H47 120.6 . . ?
C47 C48 H48 119.5 . . ?
C47 C48 C49 121.1(3) . . ?
C49 C48 H48 119.5 . . ?
C44 C49 H49 119.7 . . ?
C48 C49 C44 120.7(3) . . ?
C48 C49 H49 119.7 . . ?
C43 C50 C51 123.0(3) . . ?
C43 C50 C55 119.7(2) . . ?
C51 C50 C55 117.2(3) . . ?
C50 C51 H51 118.9 . . ?
C52 C51 C50 122.3(3) . . ?
C52 C51 H51 118.9 . . ?
C51 C52 H52 120.6 . . ?
C51 C52 C53 118.8(3) . . ?
C53 C52 H52 120.6 . . ?
F2 C53 C52 114.3(3) . . ?
C54 C53 F2 121.2(3) . . ?
C54 C53 C52 124.4(3) . . ?
C53 C54 H54 120.3 . . ?
C53 C54 C55 119.5(3) . . ?
C55 C54 H54 120.3 . . ?
Si1 C55 H55 108.3 . . ?
C50 C55 Si1 110.32(18) . . ?
C50 C55 H55 108.3 . . ?
C54 C55 Si1 107.99(19) . . ?
C54 C55 C50 113.6(2) . . ?
C54 C55 H55 108.3 . . ?
Si1 C56 H56A 109.5 . . ?
Si1 C56 H56B 109.5 . . ?
Si1 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si1 C57 H57A 109.5 . . ?
Si1 C57 H57B 109.5 . . ?
Si1 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 Si1 124.9(2) . . ?
C59 C58 C63 117.3(3) . . ?
C63 C58 Si1 117.7(2) . . ?
C58 C59 H59 119.4 . . ?
C58 C59 C60 121.1(3) . . ?
C60 C59 H59 119.4 . . ?
C59 C60 H60 119.8 . . ?
C61 C60 C59 120.3(3) . . ?
C61 C60 H60 119.8 . . ?
C60 C61 H61 120.0 . . ?
C60 C61 C62 119.9(3) . . ?
C62 C61 H61 120.0 . . ?
C61 C62 H62 120.2 . . ?
C63 C62 C61 119.6(3) . . ?
C63 C62 H62 120.2 . . ?
C58 C63 H63 119.1 . . ?
C62 C63 C58 121.8(3) . . ?
C62 C63 H63 119.1 . . ?
C36 C31 C30 121.9(3) . . ?
C36 C31 C32 120.0 . . ?
C32 C31 C30 118.1(3) . . ?
C31 C36 H36 120.0 . . ?
C31 C36 C35 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C35 H35 120.0 . . ?
C34 C35 C36 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C34 H34 120.0 . . ?
C35 C34 C33 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C33 H33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C32 C33 H33 120.0 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 H32 120.0 . . ?
C36A C31A C30 120.7(19) . . ?
C36A C31A C32A 120.0 . . ?
C32A C31A C30 118(2) . . ?
C31A C36A H36A 120.0 . . ?
C31A C36A C35A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C34A C35A C36A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
F1A C34A C35A 119.9(5) . . ?
F1A C34A C33A 118.5(4) . . ?
C35A C34A C33A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
C32A C33A C34A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
C33A C32A C31A 120.0 . . ?
C33A C32A H32A 120.0 . . ?
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
Si1 C55 1.910(3) . ?
Si1 C56 1.867(3) . ?
Si1 C57 1.858(3) . ?
Si1 C58 1.884(3) . ?
Mg1 O1 1.971(2) . ?
Mg1 O2 1.888(2) . ?
Mg1 N1 2.045(2) . ?
Mg1 N2 2.045(2) . ?
F2 C53 1.356(4) . ?
O1 C30 1.239(3) . ?
O2 C43 1.325(3) . ?
N1 C2 1.333(3) . ?
N1 C18 1.447(3) . ?
N2 C4 1.324(3) . ?
N2 C6 1.445(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C1 C2 1.512(3) . ?
C2 C3 1.409(4) . ?
C3 H3 0.9400 . ?
C3 C4 1.410(4) . ?
C4 C5 1.510(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C6 C7 1.412(4) . ?
C6 C11 1.400(4) . ?
C7 C8 1.395(4) . ?
C7 C15 1.510(4) . ?
C8 H8 0.9400 . ?
C8 C9 1.376(4) . ?
C9 H9 0.9400 . ?
C9 C10 1.376(4) . ?
C10 H10 0.9400 . ?
C10 C11 1.396(4) . ?
C11 C12 1.519(4) . ?
C12 H12 0.9900 . ?
C12 C13 1.523(4) . ?
C12 C14 1.529(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C15 H15 0.9900 . ?
C15 C16 1.537(5) . ?
C15 C17 1.517(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 C19 1.404(4) . ?
C18 C23 1.402(4) . ?
C19 C20 1.389(4) . ?
C19 C27 1.515(4) . ?
C20 H20 0.9400 . ?
C20 C21 1.373(5) . ?
C21 H21 0.9400 . ?
C21 C22 1.373(5) . ?
C22 H22 0.9400 . ?
C22 C23 1.406(4) . ?
C23 C24 1.517(4) . ?
C24 H24 0.9900 . ?
C24 C25 1.533(4) . ?
C24 C26 1.523(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 H26C 0.9700 . ?
C27 H27 0.9900 . ?
C27 C28 1.516(5) . ?
C27 C29 1.527(4) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C30 C37 1.465(4) . ?
C30 C31 1.487(4) . ?
C30 C31A 1.451(14) . ?
C37 C38 1.406(4) . ?
C37 C42 1.398(4) . ?
C38 H38 0.9400 . ?
C38 C39 1.372(4) . ?
C39 H39 0.9400 . ?
C39 C40 1.376(5) . ?
C40 H40 0.9400 . ?
C40 C41 1.370(5) . ?
C40 F1 1.331(3) . ?
C41 H41 0.9400 . ?
C41 C42 1.384(4) . ?
C42 H42 0.9400 . ?
C43 C44 1.489(4) . ?
C43 C50 1.380(4) . ?
C44 C45 1.388(4) . ?
C44 C49 1.405(4) . ?
C45 H45 0.9400 . ?
C45 C46 1.383(4) . ?
C46 H46 0.9400 . ?
C46 C47 1.387(5) . ?
C47 H47 0.9400 . ?
C47 C48 1.387(5) . ?
C48 H48 0.9400 . ?
C48 C49 1.387(5) . ?
C49 H49 0.9400 . ?
C50 C51 1.441(4) . ?
C50 C55 1.525(4) . ?
C51 H51 0.9400 . ?
C51 C52 1.357(4) . ?
C52 H52 0.9400 . ?
C52 C53 1.430(5) . ?
C53 C54 1.326(4) . ?
C54 H54 0.9400 . ?
C54 C55 1.504(4) . ?
C55 H55 0.9900 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 H56C 0.9700 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 H57C 0.9700 . ?
C58 C59 1.388(4) . ?
C58 C63 1.402(4) . ?
C59 H59 0.9400 . ?
C59 C60 1.390(5) . ?
C60 H60 0.9400 . ?
C60 C61 1.374(5) . ?
C61 H61 0.9400 . ?
C61 C62 1.383(5) . ?
C62 H62 0.9400 . ?
C62 C63 1.380(5) . ?
C63 H63 0.9400 . ?
C31 C36 1.3900 . ?
C31 C32 1.3900 . ?
C36 H36 0.9400 . ?
C36 C35 1.3900 . ?
C35 H35 0.9400 . ?
C35 C34 1.3900 . ?
C34 H34 0.9400 . ?
C34 C33 1.3900 . ?
C33 H33 0.9400 . ?
C33 C32 1.3900 . ?
C32 H32 0.9400 . ?
F1A C34A 1.314(5) . ?
C31A C36A 1.3900 . ?
C31A C32A 1.3900 . ?
C36A H36A 0.9400 . ?
C36A C35A 1.3900 . ?
C35A H35A 0.9400 . ?
C35A C34A 1.3900 . ?
C34A C33A 1.3900 . ?
C33A H33A 0.9400 . ?
C33A C32A 1.3900 . ?
C32A H32A 0.9400 . ?
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
Si1 C58 C59 C60 175.4(2) . . . . ?
Si1 C58 C63 C62 -176.2(2) . . . . ?
Mg1 O1 C30 C37 -130.2(5) . . . . ?
Mg1 O1 C30 C31 49.8(7) . . . . ?
Mg1 O1 C30 C31A 50(2) . . . . ?
Mg1 O2 C43 C44 -5.9(4) . . . . ?
Mg1 O2 C43 C50 173.9(2) . . . . ?
Mg1 N1 C2 C1 -168.0(2) . . . . ?
Mg1 N1 C2 C3 13.2(4) . . . . ?
Mg1 N1 C18 C19 -89.0(3) . . . . ?
Mg1 N1 C18 C23 89.9(3) . . . . ?
Mg1 N2 C4 C3 -12.6(4) . . . . ?
Mg1 N2 C4 C5 168.5(2) . . . . ?
Mg1 N2 C6 C7 96.1(3) . . . . ?
Mg1 N2 C6 C11 -80.4(3) . . . . ?
F2 C53 C54 C55 -175.8(3) . . . . ?
O1 Mg1 O2 C43 153.5(3) . . . . ?
O1 C30 C37 C38 -20.5(4) . . . . ?
O1 C30 C37 C42 156.5(3) . . . . ?
O1 C30 C31 C36 147.2(3) . . . . ?
O1 C30 C31 C32 -32.2(5) . . . . ?
O1 C30 C31A C36A 143.9(15) . . . . ?
O1 C30 C31A C32A -24(3) . . . . ?
O2 C43 C44 C45 39.7(3) . . . . ?
O2 C43 C44 C49 -133.5(3) . . . . ?
O2 C43 C50 C51 -169.3(2) . . . . ?
O2 C43 C50 C55 6.2(4) . . . . ?
N1 Mg1 O2 C43 -83.3(3) . . . . ?
N1 C2 C3 C4 13.9(5) . . . . ?
N1 C18 C19 C20 -176.7(2) . . . . ?
N1 C18 C19 C27 3.1(4) . . . . ?
N1 C18 C23 C22 177.5(2) . . . . ?
N1 C18 C23 C24 -3.3(4) . . . . ?
N2 Mg1 O2 C43 38.6(3) . . . . ?
N2 C6 C7 C8 -176.9(2) . . . . ?
N2 C6 C7 C15 3.6(4) . . . . ?
N2 C6 C11 C10 177.1(3) . . . . ?
N2 C6 C11 C12 -5.6(4) . . . . ?
C1 C2 C3 C4 -164.9(3) . . . . ?
C2 N1 C18 C19 94.6(3) . . . . ?
C2 N1 C18 C23 -86.4(3) . . . . ?
C2 C3 C4 N2 -14.3(5) . . . . ?
C2 C3 C4 C5 164.7(3) . . . . ?
C4 N2 C6 C7 -81.6(3) . . . . ?
C4 N2 C6 C11 102.0(3) . . . . ?
C6 N2 C4 C3 165.1(3) . . . . ?
C6 N2 C4 C5 -13.8(4) . . . . ?
C6 C7 C8 C9 -0.1(4) . . . . ?
C6 C7 C15 C16 115.3(3) . . . . ?
C6 C7 C15 C17 -122.2(3) . . . . ?
C6 C11 C12 C13 134.3(3) . . . . ?
C6 C11 C12 C14 -103.6(3) . . . . ?
C7 C6 C11 C10 0.7(4) . . . . ?
C7 C6 C11 C12 178.0(3) . . . . ?
C7 C8 C9 C10 0.4(5) . . . . ?
C8 C7 C15 C16 -64.2(4) . . . . ?
C8 C7 C15 C17 58.3(4) . . . . ?
C8 C9 C10 C11 -0.1(5) . . . . ?
C9 C10 C11 C6 -0.4(5) . . . . ?
C9 C10 C11 C12 -177.9(3) . . . . ?
C10 C11 C12 C13 -48.4(4) . . . . ?
C10 C11 C12 C14 73.7(4) . . . . ?
C11 C6 C7 C8 -0.5(4) . . . . ?
C11 C6 C7 C15 -179.9(3) . . . . ?
C15 C7 C8 C9 179.4(3) . . . . ?
C18 N1 C2 C1 8.5(4) . . . . ?
C18 N1 C2 C3 -170.3(3) . . . . ?
C18 C19 C20 C21 -1.8(5) . . . . ?
C18 C19 C27 C28 -93.0(4) . . . . ?
C18 C19 C27 C29 141.7(3) . . . . ?
C18 C23 C24 C25 125.4(3) . . . . ?
C18 C23 C24 C26 -111.7(3) . . . . ?
C19 C18 C23 C22 -3.5(4) . . . . ?
C19 C18 C23 C24 175.6(3) . . . . ?
C19 C20 C21 C22 -1.3(5) . . . . ?
C20 C19 C27 C28 86.8(4) . . . . ?
C20 C19 C27 C29 -38.5(4) . . . . ?
C20 C21 C22 C23 2.1(5) . . . . ?
C21 C22 C23 C18 0.3(5) . . . . ?
C21 C22 C23 C24 -178.9(3) . . . . ?
C22 C23 C24 C25 -55.4(4) . . . . ?
C22 C23 C24 C26 67.5(3) . . . . ?
C23 C18 C19 C20 4.3(4) . . . . ?
C23 C18 C19 C27 -175.9(3) . . . . ?
C27 C19 C20 C21 178.3(3) . . . . ?
C30 C37 C38 C39 179.5(3) . . . . ?
C30 C37 C42 C41 -178.4(3) . . . . ?
C30 C31 C36 C35 -179.4(6) . . . . ?
C30 C31 C32 C33 179.5(6) . . . . ?
C30 C31A C36A C35A -167(4) . . . . ?
C30 C31A C32A C33A 168(3) . . . . ?
C37 C30 C31 C36 -32.7(6) . . . . ?
C37 C30 C31 C32 147.8(3) . . . . ?
C37 C30 C31A C36A -36(3) . . . . ?
C37 C30 C31A C32A 156.1(13) . . . . ?
C37 C38 C39 C40 -1.6(5) . . . . ?
C38 C37 C42 C41 -1.5(4) . . . . ?
C38 C39 C40 C41 -0.3(5) . . . . ?
C38 C39 C40 F1 179.1(3) . . . . ?
C39 C40 C41 C42 1.2(5) . . . . ?
C40 C41 C42 C37 -0.3(5) . . . . ?
C42 C37 C38 C39 2.4(5) . . . . ?
C43 C44 C45 C46 -172.7(3) . . . . ?
C43 C44 C49 C48 173.1(3) . . . . ?
C43 C50 C51 C52 164.4(3) . . . . ?
C43 C50 C55 Si1 85.8(3) . . . . ?
C43 C50 C55 C54 -152.8(2) . . . . ?
C44 C43 C50 C51 10.5(4) . . . . ?
C44 C43 C50 C55 -174.0(2) . . . . ?
C44 C45 C46 C47 0.0(4) . . . . ?
C45 C44 C49 C48 -0.2(4) . . . . ?
C45 C46 C47 C48 -1.6(5) . . . . ?
C46 C47 C48 C49 2.2(5) . . . . ?
C47 C48 C49 C44 -1.4(5) . . . . ?
C49 C44 C45 C46 0.9(4) . . . . ?
C50 C43 C44 C45 -140.1(3) . . . . ?
C50 C43 C44 C49 46.8(4) . . . . ?
C50 C51 C52 C53 -3.7(5) . . . . ?
C51 C50 C55 Si1 -98.4(2) . . . . ?
C51 C50 C55 C54 23.0(3) . . . . ?
C51 C52 C53 F2 -170.7(3) . . . . ?
C51 C52 C53 C54 5.8(5) . . . . ?
C52 C53 C54 C55 7.9(5) . . . . ?
C53 C54 C55 Si1 101.0(3) . . . . ?
C53 C54 C55 C50 -21.6(4) . . . . ?
C55 Si1 C58 C59 6.4(3) . . . . ?
C55 Si1 C58 C63 -176.8(2) . . . . ?
C55 C50 C51 C52 -11.3(4) . . . . ?
C56 Si1 C58 C59 127.1(3) . . . . ?
C56 Si1 C58 C63 -56.1(3) . . . . ?
C57 Si1 C58 C59 -114.8(3) . . . . ?
C57 Si1 C58 C63 62.0(3) . . . . ?
C58 C59 C60 C61 1.1(5) . . . . ?
C59 C58 C63 C62 0.8(4) . . . . ?
C59 C60 C61 C62 -0.3(5) . . . . ?
C60 C61 C62 C63 -0.3(5) . . . . ?
C61 C62 C63 C58 0.0(5) . . . . ?
C63 C58 C59 C60 -1.3(4) . . . . ?
F1 C40 C41 C42 -178.1(3) . . . . ?
C31 C30 C37 C38 159.5(4) . . . . ?
C31 C30 C37 C42 -23.5(5) . . . . ?
C31 C30 C31A C36A 143(18) . . . . ?
C31 C30 C31A C32A -25(15) . . . . ?
C31 C36 C35 C34 0.0 . . . . ?
C36 C31 C32 C33 0.0 . . . . ?
C36 C35 C34 C33 0.0 . . . . ?
C35 C34 C33 C32 0.0 . . . . ?
C34 C33 C32 C31 0.0 . . . . ?
C32 C31 C36 C35 0.0 . . . . ?
F1A C34A C33A C32A 166(2) . . . . ?
C31A C30 C37 C38 160(2) . . . . ?
C31A C30 C37 C42 -23(2) . . . . ?
C31A C30 C31 C36 -34(17) . . . . ?
C31A C30 C31 C32 147(17) . . . . ?
C31A C36A C35A C34A 0.0 . . . . ?
C36A C31A C32A C33A 0.0 . . . . ?
C36A C35A C34A F1A -165(2) . . . . ?
C36A C35A C34A C33A 0.0 . . . . ?
C35A C34A C33A C32A 0.0 . . . . ?
C34A C33A C32A C31A 0.0 . . . . ?
C32A C31A C36A C35A 0.0 . . . . ?
