#------------------------------------------------------------------------------
#$Date: 2023-07-20 01:54:16 +0300 (Thu, 20 Jul 2023) $
#$Revision: 285278 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/34/7713493.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_7713493
loop_
_publ_author_name
'Pascoe, Liam M.'
'Lim, Li Feng'
'Kallmeier, Fabian'
'Cox, Nicholas'
'Brothers, Penelope Jane'
'Hicks, Jamie'
_publ_section_title
;
 One- and two-electron reductions of a bulky BODIPY compound
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02048G
_journal_year                    2023
_chemical_formula_moiety         'C92 H114 B2 F2 Mg N4 O2, 5(C6 H6)'
_chemical_formula_sum            'C122 H144 B2 F2 Mg N4 O2'
_chemical_formula_weight         1782.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-06-29
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-06-29 deposited with the CCDC.	2023-07-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.278(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2816(2)
_cell_length_b                   36.4512(8)
_cell_length_c                   26.0374(5)
_cell_measurement_reflns_used    6111
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      72.5390
_cell_measurement_theta_min      4.0790
_cell_volume                     10643.1(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 16.2595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -34.00  63.00   1.00    4.00    --   37.05 -19.00-180.00   97
  2  ω     35.00  90.00   1.00    4.00    --   37.05-125.00  30.00   55
  3  ω     28.00 104.00   1.00    4.00    --   37.05  57.00  90.00   76
  4  ω    -34.00  58.00   1.00    4.00    --   37.05 -19.00 120.00   92
  5  ω     46.00 130.00   1.00   20.00    --  111.00 -38.00  90.00   84
  6  ω     44.00 109.00   1.00   20.00    --  111.00 -77.00  30.00   65
  7  ω     43.00 130.00   1.00   20.00    --  111.00 -38.00   0.00   87
  8  ω    104.00 178.00   1.00   20.00    --  111.00 111.00 150.00   74
  9  ω     56.00 106.00   1.00   20.00    --  111.00 -92.00 120.00   50
 10  ω     49.00 105.00   1.00   20.00    --  111.00 -92.00-120.00   56
 11  ω     96.00 178.00   1.00   20.00    --  111.00  50.00-120.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_av_unetI/netI     0.1101
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            40055
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.898
_diffrn_reflns_theta_min         4.019
_exptl_absorpt_coefficient_mu    0.566
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_description       plate
_exptl_crystal_F_000             3840
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.710
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1303
_refine_ls_number_reflns         20866
_refine_ls_number_restraints     328
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1563
_refine_ls_R_factor_gt           0.0925
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1485P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2435
_refine_ls_wR_factor_ref         0.2897
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11002
_reflns_number_total             20866
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02048g2.cif
_cod_data_source_block           4
_cod_database_code               7713493
_shelx_shelxl_version_number     2019/3
_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.
;
_shelx_estimated_absorpt_t_max   0.972
_shelx_estimated_absorpt_t_min   0.849
_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
 C16-C18A = C18-C16 = C17-C16 = C16-C17A
 1.53 with sigma of 0.008
 C89A-C90A = C90-C89 = C90A-C91A = C91-C90 = C91A-C92A = C92-C91
 1.53 with sigma of 0.008
 O2-C89A = O2-C89 = O2-C92A = O2-C92
 1.4 with sigma of 0.008
 C17-C18 = C17A-C18A
 2.5 with sigma of 0.008
3. Uiso/Uaniso restraints and constraints
C18 \\sim C18A \\sim C16 \\sim C17A \\sim C17: within 2A with sigma of 0.005
and sigma for terminal atoms of 0.01 within 2A
C89 \\sim C90 \\sim C91 \\sim C92 \\sim C89A \\sim C90A \\sim C91A \\sim C92A:
within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
C93 \\sim C98 \\sim C97 \\sim C96 \\sim C95 \\sim C94: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01 within 2A
C100: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01 within
2A
C101 \\sim C100 \\sim C99 \\sim C104 \\sim C103 \\sim C102: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
C125 \\sim C123 \\sim C128 \\sim C127 \\sim C126 \\sim C124: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
C118 \\sim C119 \\sim C120 \\sim C121 \\sim C122 \\sim C117: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
C129 \\sim C130 \\sim C131 \\sim C132 \\sim C133 \\sim C134: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
4. Others
 Sof(H16A)=Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C18A)=Sof(H18D)=
 Sof(H18E)=Sof(H18F)=1-FVAR(1)
 Sof(H16)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C18)=Sof(H18A)=Sof(H18B)=
 Sof(H18C)=FVAR(1)
 Sof(C91A)=Sof(H91C)=Sof(H91D)=Sof(C89A)=Sof(H89C)=Sof(H89D)=Sof(C90A)=
 Sof(H90C)=Sof(H90D)=Sof(C92A)=Sof(H92C)=Sof(H92D)=1-FVAR(2)
 Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(C92)=Sof(H92A)=Sof(H92B)=Sof(C91)=Sof(H91A)=
 Sof(H91B)=Sof(C90)=Sof(H90A)=Sof(H90B)=FVAR(2)
 Sof(C125)=Sof(H125)=Sof(C124)=Sof(H124)=Sof(C126)=Sof(H126)=Sof(C127)=
 Sof(H127)=Sof(C128)=Sof(H128)=Sof(C123)=Sof(H123)=1-FVAR(3)
 Sof(C100)=Sof(H100)=Sof(C99)=Sof(H99)=Sof(C104)=Sof(H104)=Sof(C103)=Sof(H103)=
 Sof(C102)=Sof(H102)=Sof(C101)=Sof(H101)=FVAR(3)
 Fixed Sof: C118(0.5) H118(0.5) C119(0.5) H119(0.5) C120(0.5) H120(0.5)
 C121(0.5) H121(0.5) C122(0.5) H122(0.5) C117(0.5) H117(0.5) C129(0.5)
 H129(0.5) C130(0.5) H130(0.5) C131(0.5) H131(0.5) C132(0.5) H132(0.5)
 C133(0.5) H133(0.5) C134(0.5) H134(0.5)
5.a Ternary CH refined with riding coordinates:
 C7(H7), C49(H49), C31(H31), C73(H73), C58(H58), C28(H28), C61(H61), C16(H16),
 C16(H16A), C19(H19), C70(H70)
5.b Secondary CH2 refined with riding coordinates:
 C89(H89A,H89B), C92(H92A,H92B), C88(H88A,H88B), C85(H85A,H85B), C86(H86A,
 H86B), C87(H87A,H87B), C91(H91A,H91B), C90(H90A,H90B), C91A(H91C,H91D),
 C89A(H89C,H89D), C90A(H90C,H90D), C92A(H92C,H92D)
5.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C50(H50), C3(H3), C44(H44), C45(H45), C2(H2), C78(H78), C36(H36),
 C38(H38), C24(H24), C66(H66), C80(H80), C25(H25), C26(H26), C68(H68), C12(H12),
  C56(H56), C67(H67), C14(H14), C13(H13), C54(H54), C55(H55), C113(H113),
 C114(H114), C115(H115), C116(H116), C111(H111), C112(H112), C110(H110),
 C105(H105), C106(H106), C107(H107), C108(H108), C109(H109), C95(H95), C94(H94),
  C93(H93), C98(H98), C97(H97), C96(H96), C118(H118), C119(H119), C120(H120),
 C121(H121), C122(H122), C117(H117), C100(H100), C99(H99), C104(H104),
 C103(H103), C102(H102), C101(H101), C125(H125), C124(H124), C126(H126),
 C127(H127), C128(H128), C123(H123), C129(H129), C130(H130), C131(H131),
 C132(H132), C133(H133), C134(H134)
5.d Fitted hexagon refined as free rotating group:
 C113(C114,C115,C116,C111,C112), C110(C105,C106,C107,C108,C109), C95(C94,C93,
 C98,C97,C96), C118(C119,C120,C121,C122,C117), C100(C99,C104,C103,C102,C101),
 C125(C124,C126,C127,C128,C123), C129(C130,C131,C132,C133,C134)
5.e Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C), C84(H84A,H84B,H84C), C40(H40A,H40B,H40C), C82(H82A,H82B,
 H82C), C62(H62A,H62B,H62C), C83(H83A,H83B,H83C), C41(H41A,H41B,H41C), C63(H63A,
 H63B,H63C), C32(H32A,H32B,H32C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C),
 C29(H29A,H29B,H29C), C33(H33A,H33B,H33C), C71(H71A,H71B,H71C), C30(H30A,H30B,
 H30C), C72(H72A,H72B,H72C), C74(H74A,H74B,H74C), C75(H75A,H75B,H75C), C59(H59A,
 H59B,H59C), C60(H60A,H60B,H60C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C17A(H17D,H17E,H17F), C18A(H18D,H18E,H18F)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg01 Mg 0.73066(10) 0.36446(3) 0.25008(4) 0.0218(2) Uani 1 1 d . . . . .
F1 F 0.58235(18) 0.37026(7) 0.47650(8) 0.0316(5) Uani 1 1 d . . . . .
F2 F 0.87856(18) 0.36624(7) 0.02727(8) 0.0319(5) Uani 1 1 d . . . . .
O2 O 0.8623(3) 0.32623(8) 0.24199(11) 0.0363(6) Uani 1 1 d D . . . .
O1 O 0.6070(3) 0.32375(8) 0.25691(12) 0.0359(6) Uani 1 1 d . . . . .
N2 N 0.6579(2) 0.38431(8) 0.39595(10) 0.0181(5) Uani 1 1 d . . . . .
N4 N 0.7999(2) 0.38341(8) 0.10614(10) 0.0176(5) Uani 1 1 d . . . . .
N3 N 0.9982(2) 0.40251(8) 0.08971(10) 0.0193(6) Uani 1 1 d . . . . .
N1 N 0.4604(2) 0.40471(8) 0.41203(10) 0.0197(6) Uani 1 1 d . . . . .
C48 C 0.8146(3) 0.40203(9) 0.15473(12) 0.0176(6) Uani 1 1 d . . . . .
C46 C 1.0104(3) 0.42226(10) 0.13696(12) 0.0212(7) Uani 1 1 d . . . . .
C9 C 0.7795(3) 0.37162(10) 0.40527(13) 0.0203(7) Uani 1 1 d . . . . .
C6 C 0.6433(3) 0.40150(9) 0.34621(12) 0.0180(6) Uani 1 1 d . . . . .
C5 C 0.5391(3) 0.41934(10) 0.32965(13) 0.0203(7) Uani 1 1 d . . . . .
C4 C 0.4469(3) 0.42242(10) 0.36276(12) 0.0207(7) Uani 1 1 d . . . . .
C34 C 0.5222(3) 0.44004(10) 0.27992(12) 0.0212(7) Uani 1 1 d . . . . .
C47 C 0.9176(3) 0.42072(9) 0.17006(12) 0.0184(6) Uani 1 1 d . . . . .
C8 C 0.8348(3) 0.37937(10) 0.36340(13) 0.0229(7) Uani 1 1 d . . . . .
H8 H 0.916772 0.374615 0.360855 0.027 Uiso 1 1 calc R U . . .
C76 C 0.9308(3) 0.44414(10) 0.21713(12) 0.0212(7) Uani 1 1 d . . . . .
C7 C 0.7536(3) 0.39606(10) 0.32210(12) 0.0207(7) Uani 1 1 d . . . . .
H7 H 0.785827 0.420744 0.314275 0.025 Uiso 1 1 calc R U . . .
C22 C 0.8291(3) 0.35410(10) 0.45463(13) 0.0236(7) Uani 1 1 d . . . . .
C64 C 0.6324(3) 0.35388(10) 0.04693(13) 0.0241(7) Uani 1 1 d . . . . .
C49 C 0.7047(3) 0.39700(10) 0.17911(12) 0.0201(6) Uani 1 1 d . . . . .
H49 H 0.672134 0.421595 0.187173 0.024 Uiso 1 1 calc R U . . .
C51 C 0.6800(3) 0.37074(10) 0.09716(12) 0.0201(7) Uani 1 1 d . . . . .
C50 C 0.6232(3) 0.37937(10) 0.13860(13) 0.0217(7) Uani 1 1 d . . . . .
H50 H 0.541238 0.374651 0.141206 0.026 Uiso 1 1 calc R U . . .
C43 C 1.1006(3) 0.40919(10) 0.06473(12) 0.0223(7) Uani 1 1 d . . . . .
C77 C 1.0018(3) 0.43347(11) 0.26219(13) 0.0254(7) Uani 1 1 d . . . . .
C35 C 0.4491(3) 0.42644(11) 0.23701(13) 0.0250(7) Uani 1 1 d . . . . .
C65 C 0.5822(3) 0.37731(11) 0.00737(14) 0.0270(8) Uani 1 1 d . . . . .
C10 C 0.3332(3) 0.39810(11) 0.48739(14) 0.0270(8) Uani 1 1 d . . . . .
C1 C 0.3576(3) 0.41249(10) 0.43628(13) 0.0236(7) Uani 1 1 d . . . . .
C3 C 0.3392(3) 0.44043(11) 0.35753(13) 0.0258(7) Uani 1 1 d . . . . .
H3 H 0.306777 0.454338 0.328485 0.031 Uiso 1 1 calc R U . . .
C44 C 1.1727(3) 0.43205(11) 0.09537(14) 0.0281(8) Uani 1 1 d . . . . .
H44 H 1.247715 0.441066 0.087582 0.034 Uiso 1 1 calc R U . . .
C45 C 1.1185(3) 0.44043(11) 0.14098(13) 0.0259(7) Uani 1 1 d . . . . .
H45 H 1.150642 0.455587 0.168767 0.031 Uiso 1 1 calc R U . . .
C52 C 1.1235(3) 0.39198(11) 0.01516(13) 0.0249(7) Uani 1 1 d . . . . .
C81 C 0.8763(3) 0.47887(11) 0.21497(14) 0.0276(8) Uani 1 1 d . . . . .
C39 C 0.5738(3) 0.47478(11) 0.27714(13) 0.0266(7) Uani 1 1 d . . . . .
C11 C 0.3457(3) 0.42106(13) 0.53034(14) 0.0329(9) Uani 1 1 d . . . . .
C23 C 0.8793(3) 0.37658(11) 0.49516(13) 0.0268(8) Uani 1 1 d . . . . .
C2 C 0.2853(3) 0.43436(11) 0.40381(14) 0.0276(8) Uani 1 1 d . . . . .
H2 H 0.210695 0.444031 0.410960 0.033 Uiso 1 1 calc R U . . .
C15 C 0.2847(3) 0.36274(12) 0.49066(16) 0.0329(9) Uani 1 1 d . . . . .
C27 C 0.8326(3) 0.31592(11) 0.45918(15) 0.0295(8) Uani 1 1 d . . . . .
C57 C 1.1703(3) 0.35614(11) 0.01569(15) 0.0303(8) Uani 1 1 d . . . . .
C78 C 1.0138(3) 0.45714(13) 0.30465(14) 0.0320(9) Uani 1 1 d . . . . .
H78 H 1.061449 0.449805 0.335265 0.038 Uiso 1 1 calc R U . . .
C36 C 0.4323(3) 0.44763(12) 0.19182(14) 0.0312(8) Uani 1 1 d . . . . .
H36 H 0.382982 0.438435 0.162746 0.037 Uiso 1 1 calc R U . . .
C53 C 1.1034(3) 0.41194(13) -0.03078(15) 0.0356(9) Uani 1 1 d . . . . .
C37 C 0.4856(4) 0.48145(13) 0.18857(15) 0.0361(9) Uani 1 1 d . . . . .
C69 C 0.6377(4) 0.31610(12) 0.03941(16) 0.0331(8) Uani 1 1 d . . . . .
C42 C 0.3869(3) 0.39020(12) 0.23773(14) 0.0335(9) Uani 1 1 d . . . . .
H42A H 0.442681 0.370521 0.231458 0.050 Uiso 1 1 calc R U . . .
H42B H 0.319237 0.389804 0.210698 0.050 Uiso 1 1 calc R U . . .
H42C H 0.357964 0.386559 0.271515 0.050 Uiso 1 1 calc R U . . .
C31 C 0.8778(3) 0.41809(12) 0.49094(15) 0.0336(9) Uani 1 1 d . . . . .
H31 H 0.811962 0.425144 0.463866 0.040 Uiso 1 1 calc R U . . .
C38 C 0.5550(4) 0.49485(12) 0.23128(15) 0.0347(9) Uani 1 1 d . . . . .
H38 H 0.591041 0.518311 0.229482 0.042 Uiso 1 1 calc R U . . .
C24 C 0.9352(4) 0.35983(13) 0.53951(15) 0.0350(9) Uani 1 1 d . . . . .
H24 H 0.969959 0.374599 0.567215 0.042 Uiso 1 1 calc R U . . .
C66 C 0.5359(4) 0.36152(13) -0.03979(15) 0.0381(9) Uani 1 1 d . . . . .
H66 H 0.500576 0.376866 -0.066737 0.046 Uiso 1 1 calc R U . . .
C73 C 0.5792(4) 0.41836(12) 0.01324(15) 0.0356(9) Uani 1 1 d . . . . .
H73 H 0.613742 0.424407 0.049257 0.043 Uiso 1 1 calc R U . . .
C79 C 0.9579(4) 0.49101(13) 0.30327(16) 0.0389(10) Uani 1 1 d . . . . .
C80 C 0.8899(4) 0.50158(12) 0.25774(16) 0.0362(9) Uani 1 1 d . . . . .
H80 H 0.852112 0.524909 0.256062 0.043 Uiso 1 1 calc R U . . .
C58 C 1.1933(4) 0.33451(13) 0.06447(17) 0.0395(10) Uani 1 1 d . . . . .
H58 H 1.141886 0.345039 0.089755 0.047 Uiso 1 1 calc R U . . .
C84 C 1.0662(3) 0.39696(12) 0.26673(15) 0.0348(9) Uani 1 1 d . . . . .
H84A H 1.008686 0.377326 0.270931 0.052 Uiso 1 1 calc R U . . .
H84B H 1.126548 0.397401 0.296791 0.052 Uiso 1 1 calc R U . . .
H84C H 1.104898 0.392534 0.235397 0.052 Uiso 1 1 calc R U . . .
B2 B 0.8909(3) 0.38326(11) 0.07329(14) 0.0199(7) Uani 1 1 d . . . . .
C40 C 0.6451(4) 0.49099(11) 0.32383(15) 0.0348(9) Uani 1 1 d . . . . .
H40A H 0.600631 0.488442 0.353913 0.052 Uiso 1 1 calc R U . . .
H40B H 0.659836 0.517037 0.317667 0.052 Uiso 1 1 calc R U . . .
H40C H 0.721467 0.478057 0.330348 0.052 Uiso 1 1 calc R U . . .
C82 C 0.8070(4) 0.49179(12) 0.16574(16) 0.0365(9) Uani 1 1 d . . . . .
H82A H 0.856071 0.489119 0.137134 0.055 Uiso 1 1 calc R U . . .
H82B H 0.785416 0.517640 0.169248 0.055 Uiso 1 1 calc R U . . .
H82C H 0.734428 0.477047 0.158708 0.055 Uiso 1 1 calc R U . . .
C25 C 0.9406(4) 0.32238(13) 0.54374(16) 0.0418(10) Uani 1 1 d . . . . .
H25 H 0.980360 0.311528 0.574038 0.050 Uiso 1 1 calc R U . . .
B1 B 0.5674(3) 0.38591(11) 0.42974(14) 0.0194(7) Uani 1 1 d . . . . .
C28 C 0.7752(4) 0.29063(12) 0.41722(18) 0.0422(10) Uani 1 1 d . . . . .
H28 H 0.758590 0.305679 0.385117 0.051 Uiso 1 1 calc R U . . .
C61 C 1.0540(4) 0.45063(14) -0.03170(16) 0.0407(10) Uani 1 1 d . . . . .
H61 H 1.012974 0.453870 0.000160 0.049 Uiso 1 1 calc R U . . .
C16 C 0.2724(4) 0.33796(12) 0.44420(19) 0.0446(10) Uani 1 1 d D U . . .
H16 H 0.297971 0.352678 0.414939 0.054 Uiso 0.337(16) 1 calc R U P A 1
H16A H 0.332034 0.345980 0.420791 0.054 Uiso 0.663(16) 1 calc R U P A 2
C19 C 0.4032(4) 0.45877(14) 0.52876(17) 0.0446(11) Uani 1 1 d . . . . .
H19 H 0.431850 0.461729 0.493992 0.054 Uiso 1 1 calc R U . . .
C26 C 0.8893(4) 0.30038(13) 0.50471(17) 0.0404(10) Uani 1 1 d . . . . .
H26 H 0.892254 0.274463 0.508517 0.049 Uiso 1 1 calc R U . . .
C70 C 0.6950(5) 0.29094(13) 0.08034(19) 0.0455(11) Uani 1 1 d . . . . .
H70 H 0.708840 0.305576 0.112928 0.055 Uiso 1 1 calc R U . . .
C68 C 0.5908(5) 0.30177(13) -0.00889(18) 0.0471(11) Uani 1 1 d . . . . .
H68 H 0.593918 0.276075 -0.014717 0.056 Uiso 1 1 calc R U . . .
C12 C 0.3047(4) 0.40893(16) 0.57666(15) 0.0451(12) Uani 1 1 d . . . . .
H12 H 0.311148 0.424543 0.606047 0.054 Uiso 1 1 calc R U . . .
C56 C 1.2000(4) 0.34139(15) -0.03106(18) 0.0463(11) Uani 1 1 d . . . . .
H56 H 1.232815 0.317401 -0.031485 0.056 Uiso 1 1 calc R U . . .
C67 C 0.5406(4) 0.32430(14) -0.04775(17) 0.0468(11) Uani 1 1 d . . . . .
H67 H 0.509264 0.314148 -0.080009 0.056 Uiso 1 1 calc R U . . .
C14 C 0.2471(4) 0.35153(15) 0.53773(19) 0.0463(12) Uani 1 1 d . . . . .
H14 H 0.215349 0.327593 0.540865 0.056 Uiso 1 1 calc R U . . .
C13 C 0.2559(4) 0.37493(16) 0.57949(17) 0.0505(13) Uani 1 1 d . . . . .
H13 H 0.227376 0.367231 0.610765 0.061 Uiso 1 1 calc R U . . .
C62 C 1.1547(5) 0.47847(15) -0.02936(18) 0.0509(12) Uani 1 1 d . . . . .
H62A H 1.206403 0.475516 0.003141 0.076 Uiso 1 1 calc R U . . .
H62B H 1.121261 0.503311 -0.031207 0.076 Uiso 1 1 calc R U . . .
H62C H 1.201278 0.474532 -0.058510 0.076 Uiso 1 1 calc R U . . .
C89 C 0.924(3) 0.3210(6) 0.1977(7) 0.0519(17) Uani 0.369(10) 1 d D U P B 1
H89A H 0.988584 0.339364 0.196767 0.062 Uiso 0.369(10) 1 calc R U P B 1
H89B H 0.869091 0.322974 0.165565 0.062 Uiso 0.369(10) 1 calc R U P B 1
C54 C 1.1347(5) 0.39627(16) -0.07670(17) 0.0503(13) Uani 1 1 d . . . . .
H54 H 1.123417 0.409685 -0.108139 0.060 Uiso 1 1 calc R U . . .
C92 C 0.904(3) 0.3017(7) 0.2822(6) 0.0540(19) Uani 0.369(10) 1 d D U P B 1
H92A H 0.835911 0.290015 0.296628 0.065 Uiso 0.369(10) 1 calc R U P B 1
H92B H 0.951710 0.315216 0.310271 0.065 Uiso 0.369(10) 1 calc R U P B 1
C88 C 0.5725(5) 0.29722(14) 0.2168(2) 0.0520(12) Uani 1 1 d . . . . .
H88A H 0.628645 0.276247 0.219023 0.062 Uiso 1 1 calc R U . . .
H88B H 0.570792 0.308548 0.182202 0.062 Uiso 1 1 calc R U . . .
C55 C 1.1823(5) 0.36106(17) -0.07602(18) 0.0564(14) Uani 1 1 d . . . . .
H55 H 1.202885 0.350504 -0.107213 0.068 Uiso 1 1 calc R U . . .
C85 C 0.5489(5) 0.31379(17) 0.30162(18) 0.0565(15) Uani 1 1 d . . . . .
H85A H 0.523850 0.336033 0.319381 0.068 Uiso 1 1 calc R U . . .
H85B H 0.603768 0.299468 0.326261 0.068 Uiso 1 1 calc R U . . .
C83 C 0.9739(5) 0.51688(16) 0.34892(19) 0.0560(14) Uani 1 1 d . . . . .
H83A H 1.004429 0.503218 0.380002 0.084 Uiso 1 1 calc R U . . .
H83B H 0.896980 0.527981 0.354071 0.084 Uiso 1 1 calc R U . . .
H83C H 1.030700 0.536191 0.342273 0.084 Uiso 1 1 calc R U . . .
C41 C 0.4655(5) 0.50390(18) 0.1398(2) 0.0628(16) Uani 1 1 d . . . . .
H41A H 0.467026 0.487777 0.109714 0.094 Uiso 1 1 calc R U . . .
H41B H 0.528606 0.522365 0.139642 0.094 Uiso 1 1 calc R U . . .
H41C H 0.387859 0.516139 0.138189 0.094 Uiso 1 1 calc R U . . .
C113 C 0.2930(3) 0.40533(11) 0.73375(12) 0.0619(15) Uani 1 1 d G . . . .
H113 H 0.230495 0.407981 0.706428 0.074 Uiso 1 1 calc R U . . .
C114 C 0.2665(2) 0.40267(11) 0.78451(14) 0.0591(14) Uani 1 1 d G . . . .
H114 H 0.185898 0.403507 0.791885 0.071 Uiso 1 1 calc R U . . .
C115 C 0.3579(3) 0.39880(12) 0.82448(10) 0.0633(15) Uani 1 1 d G . . . .
H115 H 0.339795 0.396982 0.859177 0.076 Uiso 1 1 calc R U . . .
C116 C 0.4758(3) 0.39758(13) 0.81369(12) 0.0717(19) Uani 1 1 d G . . . .
H116 H 0.538290 0.394931 0.841012 0.086 Uiso 1 1 calc R U . . .
C111 C 0.5023(3) 0.40024(13) 0.76293(14) 0.079(2) Uani 1 1 d G . . . .
H111 H 0.582889 0.399405 0.755556 0.095 Uiso 1 1 calc R U . . .
C112 C 0.4109(4) 0.40411(12) 0.72296(10) 0.0724(19) Uani 1 1 d G . . . .
H112 H 0.428994 0.405930 0.688263 0.087 Uiso 1 1 calc R U . . .
C63 C 0.9623(4) 0.45840(17) -0.07810(19) 0.0564(14) Uani 1 1 d . . . . .
H63A H 1.000819 0.456662 -0.109977 0.085 Uiso 1 1 calc R U . . .
H63B H 0.929746 0.483128 -0.075032 0.085 Uiso 1 1 calc R U . . .
H63C H 0.897624 0.440389 -0.079043 0.085 Uiso 1 1 calc R U . . .
C32 C 0.9961(5) 0.43151(17) 0.4733(3) 0.0660(16) Uani 1 1 d . . . . .
H32A H 1.061214 0.426812 0.500597 0.099 Uiso 1 1 calc R U . . .
H32B H 0.990964 0.457899 0.466151 0.099 Uiso 1 1 calc R U . . .
H32C H 1.011535 0.418384 0.441846 0.099 Uiso 1 1 calc R U . . .
C20 C 0.3129(5) 0.48887(16) 0.5348(2) 0.0613(14) Uani 1 1 d . . . . .
H20A H 0.249626 0.487803 0.505861 0.092 Uiso 1 1 calc R U . . .
H20B H 0.352576 0.512795 0.534980 0.092 Uiso 1 1 calc R U . . .
H20C H 0.278258 0.485448 0.567341 0.092 Uiso 1 1 calc R U . . .
C21 C 0.5121(4) 0.46172(17) 0.5694(2) 0.0564(13) Uani 1 1 d . . . . .
H21A H 0.487118 0.457973 0.603914 0.085 Uiso 1 1 calc R U . . .
H21B H 0.547997 0.486100 0.567560 0.085 Uiso 1 1 calc R U . . .
H21C H 0.570729 0.442964 0.562715 0.085 Uiso 1 1 calc R U . . .
C29 C 0.8585(6) 0.25949(14) 0.4049(2) 0.0664(17) Uani 1 1 d . . . . .
H29A H 0.934939 0.269762 0.397301 0.100 Uiso 1 1 calc R U . . .
H29B H 0.822205 0.245798 0.374789 0.100 Uiso 1 1 calc R U . . .
H29C H 0.871650 0.242972 0.434652 0.100 Uiso 1 1 calc R U . . .
C33 C 0.8540(7) 0.43589(17) 0.5408(2) 0.0722(19) Uani 1 1 d . . . . .
H33A H 0.783772 0.424578 0.553351 0.108 Uiso 1 1 calc R U . . .
H33B H 0.839371 0.462156 0.535090 0.108 Uiso 1 1 calc R U . . .
H33C H 0.923257 0.432567 0.566569 0.108 Uiso 1 1 calc R U . . .
C71 C 0.6155(7) 0.25914(15) 0.0912(2) 0.0730(19) Uani 1 1 d . . . . .
H71A H 0.539012 0.268506 0.100139 0.109 Uiso 1 1 calc R U . . .
H71B H 0.654075 0.244663 0.120005 0.109 Uiso 1 1 calc R U . . .
H71C H 0.601916 0.243620 0.060341 0.109 Uiso 1 1 calc R U . . .
C30 C 0.6549(6) 0.27670(17) 0.4314(2) 0.0685(18) Uani 1 1 d . . . . .
H30A H 0.666838 0.263721 0.464564 0.103 Uiso 1 1 calc R U . . .
H30B H 0.619846 0.259931 0.404545 0.103 Uiso 1 1 calc R U . . .
H30C H 0.601191 0.297546 0.434323 0.103 Uiso 1 1 calc R U . . .
C86 C 0.4428(6) 0.29121(18) 0.2823(3) 0.0730(19) Uani 1 1 d . . . . .
H86A H 0.443676 0.267522 0.300970 0.088 Uiso 1 1 calc R U . . .
H86B H 0.368141 0.304360 0.287398 0.088 Uiso 1 1 calc R U . . .
C110 C 0.5139(3) 0.33142(13) 0.64595(15) 0.078(2) Uani 1 1 d G . . . .
H110 H 0.441543 0.342962 0.652444 0.094 Uiso 1 1 calc R U . . .
C105 C 0.5803(4) 0.31197(14) 0.68504(12) 0.077(2) Uani 1 1 d G . . . .
H105 H 0.553203 0.310206 0.718242 0.092 Uiso 1 1 calc R U . . .
C106 C 0.6862(3) 0.29509(12) 0.67554(15) 0.0687(17) Uani 1 1 d G . . . .
H106 H 0.731499 0.281789 0.702250 0.082 Uiso 1 1 calc R U . . .
C107 C 0.7258(3) 0.29766(13) 0.62695(16) 0.082(2) Uani 1 1 d G . . . .
H107 H 0.798137 0.286126 0.620460 0.099 Uiso 1 1 calc R U . . .
C108 C 0.6594(3) 0.31712(15) 0.58787(12) 0.085(2) Uani 1 1 d G . . . .
H108 H 0.686479 0.318882 0.554661 0.102 Uiso 1 1 calc R U . . .
C109 C 0.5535(3) 0.33400(13) 0.59737(13) 0.0689(18) Uani 1 1 d G . . . .
H109 H 0.508182 0.347300 0.570652 0.083 Uiso 1 1 calc R U . . .
C72 C 0.8181(6) 0.27748(18) 0.0675(3) 0.0722(19) Uani 1 1 d . . . . .
H72A H 0.808821 0.264265 0.034555 0.108 Uiso 1 1 calc R U . . .
H72B H 0.852696 0.261031 0.094945 0.108 Uiso 1 1 calc R U . . .
H72C H 0.870899 0.298588 0.064957 0.108 Uiso 1 1 calc R U . . .
C74 C 0.4542(5) 0.43325(18) 0.0059(4) 0.087(3) Uani 1 1 d . . . . .
H74A H 0.418767 0.428276 -0.029477 0.131 Uiso 1 1 calc R U . . .
H74B H 0.456000 0.459787 0.011967 0.131 Uiso 1 1 calc R U . . .
H74C H 0.406383 0.421394 0.030405 0.131 Uiso 1 1 calc R U . . .
C87 C 0.4512(6) 0.28511(19) 0.2268(3) 0.0748(19) Uani 1 1 d . . . . .
H87A H 0.389597 0.299540 0.205627 0.090 Uiso 1 1 calc R U . . .
H87B H 0.439578 0.258824 0.218100 0.090 Uiso 1 1 calc R U . . .
C75 C 0.6544(6) 0.43756(17) -0.0237(3) 0.0741(19) Uani 1 1 d . . . . .
H75A H 0.733599 0.426255 -0.021218 0.111 Uiso 1 1 calc R U . . .
H75B H 0.662282 0.463586 -0.014449 0.111 Uiso 1 1 calc R U . . .
H75C H 0.615718 0.435236 -0.059084 0.111 Uiso 1 1 calc R U . . .
C59 C 1.1631(7) 0.29422(17) 0.0587(3) 0.084(2) Uani 1 1 d . . . . .
H59A H 1.080069 0.291501 0.043621 0.126 Uiso 1 1 calc R U . . .
H59B H 1.173526 0.282422 0.092726 0.126 Uiso 1 1 calc R U . . .
H59C H 1.215998 0.282625 0.036062 0.126 Uiso 1 1 calc R U . . .
C60 C 1.3216(5) 0.3392(2) 0.0872(3) 0.088(2) Uani 1 1 d . . . . .
H60A H 1.374670 0.330229 0.062583 0.132 Uiso 1 1 calc R U . . .
H60B H 1.335538 0.325086 0.119396 0.132 Uiso 1 1 calc R U . . .
H60C H 1.337723 0.365176 0.094462 0.132 Uiso 1 1 calc R U . . .
C17 C 0.1447(8) 0.3247(5) 0.4267(8) 0.054(3) Uani 0.337(16) 1 d D U P A 1
H17A H 0.116567 0.309299 0.453718 0.081 Uiso 0.337(16) 1 calc R U P A 1
H17B H 0.144344 0.310505 0.394771 0.081 Uiso 0.337(16) 1 calc R U P A 1
H17C H 0.091875 0.345999 0.420534 0.081 Uiso 0.337(16) 1 calc R U P A 1
C91 C 0.9811(16) 0.2724(5) 0.2605(5) 0.0549(16) Uani 0.369(10) 1 d D U P B 1
H91A H 1.063966 0.273382 0.277467 0.066 Uiso 0.369(10) 1 calc R U P B 1
H91B H 0.948170 0.247618 0.265103 0.066 Uiso 0.369(10) 1 calc R U P B 1
C95 C 0.8165(5) 0.35680(11) -0.1378(2) 0.0959(18) Uani 1 1 d G U . . .
H95 H 0.831273 0.382390 -0.139723 0.115 Uiso 1 1 calc R U . . .
C94 C 0.8624(5) 0.33702(16) -0.09448(16) 0.0895(17) Uani 1 1 d G U . . .
H94 H 0.908655 0.349100 -0.066817 0.107 Uiso 1 1 calc R U . . .
C93 C 0.8408(5) 0.29958(15) -0.09165(17) 0.0993(18) Uani 1 1 d G U . . .
H93 H 0.872168 0.286065 -0.062054 0.119 Uiso 1 1 calc R U . . .
C98 C 0.7731(6) 0.28191(11) -0.1321(2) 0.1027(19) Uani 1 1 d G U . . .
H98 H 0.758297 0.256318 -0.130197 0.123 Uiso 1 1 calc R U . . .
C97 C 0.7271(5) 0.30168(15) -0.17544(18) 0.0977(18) Uani 1 1 d G U . . .
H97 H 0.680914 0.289606 -0.203103 0.117 Uiso 1 1 calc R U . . .
C96 C 0.7488(5) 0.33913(14) -0.17827(17) 0.0962(18) Uani 1 1 d G U . . .
H96 H 0.717401 0.352642 -0.207867 0.115 Uiso 1 1 calc R U . . .
C118 C 0.1059(13) 0.3161(3) 0.6975(2) 0.070(2) Uani 0.5 1 d G U P C 1
H118 H 0.081578 0.320414 0.661961 0.084 Uiso 0.5 1 calc R U P C 1
C119 C 0.0227(7) 0.3177(3) 0.7331(6) 0.074(2) Uani 0.5 1 d G U P C 1
H119 H -0.058354 0.323083 0.721894 0.089 Uiso 0.5 1 calc R U P C 1
C120 C 0.0583(11) 0.3114(3) 0.7852(5) 0.074(3) Uani 0.5 1 d G U P C 1
H120 H 0.001449 0.312515 0.809548 0.089 Uiso 0.5 1 calc R U P C 1
C121 C 0.1769(14) 0.3036(3) 0.8017(2) 0.073(2) Uani 0.5 1 d G U P C 1
H121 H 0.201183 0.299278 0.837269 0.087 Uiso 0.5 1 calc R U P C 1
C122 C 0.2600(7) 0.3020(3) 0.7661(6) 0.069(2) Uani 0.5 1 d G U P C 1
H122 H 0.341116 0.296608 0.777336 0.083 Uiso 0.5 1 calc R U P C 1
C117 C 0.2245(11) 0.3083(3) 0.7140(5) 0.067(2) Uani 0.5 1 d G U P C 1
H117 H 0.281316 0.307177 0.689683 0.080 Uiso 0.5 1 calc R U P C 1
C18 C 0.3544(14) 0.3040(4) 0.4498(9) 0.062(3) Uani 0.337(16) 1 d D U P A 1
H18A H 0.437948 0.311935 0.453308 0.093 Uiso 0.337(16) 1 calc R U P A 1
H18B H 0.338713 0.288477 0.419068 0.093 Uiso 0.337(16) 1 calc R U P A 1
H18C H 0.338813 0.290057 0.480495 0.093 Uiso 0.337(16) 1 calc R U P A 1
C100 C 0.8134(7) 0.4028(2) 0.6986(4) 0.069(3) Uani 0.62(2) 1 d G U P D 1
H100 H 0.830713 0.379930 0.683441 0.083 Uiso 0.62(2) 1 calc R U P D 1
C99 C 0.7224(8) 0.4248(3) 0.6752(3) 0.061(2) Uani 0.62(2) 1 d G U P D 1
H99 H 0.677448 0.417010 0.644166 0.073 Uiso 0.62(2) 1 calc R U P D 1
C104 C 0.6971(7) 0.4582(3) 0.6974(4) 0.065(3) Uani 0.62(2) 1 d G U P D 1
H104 H 0.634864 0.473235 0.681451 0.078 Uiso 0.62(2) 1 calc R U P D 1
C103 C 0.7628(9) 0.4696(3) 0.7429(4) 0.069(3) Uani 0.62(2) 1 d G U P D 1
H103 H 0.745545 0.492380 0.758012 0.082 Uiso 0.62(2) 1 calc R U P D 1
C102 C 0.8539(9) 0.4475(3) 0.7662(3) 0.076(3) Uani 0.62(2) 1 d G U P D 1
H102 H 0.898811 0.455301 0.797287 0.091 Uiso 0.62(2) 1 calc R U P D 1
C101 C 0.8792(6) 0.4141(3) 0.7441(5) 0.078(3) Uani 0.62(2) 1 d G U P D 1
H101 H 0.941397 0.399076 0.760003 0.093 Uiso 0.62(2) 1 calc R U P D 1
C90 C 0.9758(15) 0.2823(4) 0.2040(5) 0.0564(15) Uani 0.369(10) 1 d D U P B 1
H90A H 0.924542 0.264729 0.182889 0.068 Uiso 0.369(10) 1 calc R U P B 1
H90B H 1.056694 0.281592 0.192677 0.068 Uiso 0.369(10) 1 calc R U P B 1
C17A C 0.1489(6) 0.3423(3) 0.4149(3) 0.052(2) Uani 0.663(16) 1 d D U P A 2
H17D H 0.088332 0.335709 0.437627 0.078 Uiso 0.663(16) 1 calc R U P A 2
H17E H 0.141431 0.326047 0.384719 0.078 Uiso 0.663(16) 1 calc R U P A 2
H17F H 0.137243 0.367760 0.403604 0.078 Uiso 0.663(16) 1 calc R U P A 2
C18A C 0.2990(11) 0.2983(2) 0.4590(4) 0.068(2) Uani 0.663(16) 1 d D U P A 2
H18D H 0.368990 0.297259 0.484777 0.102 Uiso 0.663(16) 1 calc R U P A 2
H18E H 0.314937 0.284434 0.428241 0.102 Uiso 0.663(16) 1 calc R U P A 2
H18F H 0.230196 0.287619 0.473478 0.102 Uiso 0.663(16) 1 calc R U P A 2
C91A C 1.0150(9) 0.2850(3) 0.2698(3) 0.0590(15) Uani 0.631(10) 1 d D U P B 2
H91C H 1.076824 0.293763 0.296958 0.071 Uiso 0.631(10) 1 calc R U P B 2
H91D H 1.015813 0.257846 0.269884 0.071 Uiso 0.631(10) 1 calc R U P B 2
C89A C 0.9258(14) 0.3188(4) 0.1980(4) 0.0503(14) Uani 0.631(10) 1 d D U P B 2
H89C H 0.944442 0.341982 0.180780 0.060 Uiso 0.631(10) 1 calc R U P B 2
H89D H 0.877040 0.303204 0.172711 0.060 Uiso 0.631(10) 1 calc R U P B 2
C90A C 1.0402(8) 0.2990(3) 0.2184(3) 0.0553(14) Uani 0.631(10) 1 d D U P B 2
H90C H 1.057369 0.278596 0.195287 0.066 Uiso 0.631(10) 1 calc R U P B 2
H90D H 1.108817 0.316105 0.221890 0.066 Uiso 0.631(10) 1 calc R U P B 2
C92A C 0.8939(13) 0.2989(4) 0.2803(5) 0.0527(17) Uani 0.631(10) 1 d D U P B 2
H92C H 0.834823 0.278699 0.277510 0.063 Uiso 0.631(10) 1 calc R U P B 2
H92D H 0.897543 0.309591 0.315425 0.063 Uiso 0.631(10) 1 calc R U P B 2
C125 C 0.763(2) 0.4246(5) 0.6852(6) 0.083(4) Uani 0.38(2) 1 d G U P D 2
H125 H 0.740861 0.412311 0.653435 0.099 Uiso 0.38(2) 1 calc R U P D 2
C124 C 0.7148(17) 0.4587(5) 0.6944(6) 0.077(4) Uani 0.38(2) 1 d G U P D 2
H124 H 0.659242 0.469743 0.668973 0.092 Uiso 0.38(2) 1 calc R U P D 2
C126 C 0.7477(16) 0.4767(4) 0.7409(7) 0.072(4) Uani 0.38(2) 1 d G U P D 2
H126 H 0.714559 0.500032 0.747165 0.087 Uiso 0.38(2) 1 calc R U P D 2
C127 C 0.8290(15) 0.4606(5) 0.7781(6) 0.074(4) Uani 0.38(2) 1 d G U P D 2
H127 H 0.851495 0.472890 0.809820 0.089 Uiso 0.38(2) 1 calc R U P D 2
C128 C 0.8775(13) 0.4265(5) 0.7688(8) 0.081(4) Uani 0.38(2) 1 d G U P D 2
H128 H 0.933114 0.415458 0.794282 0.097 Uiso 0.38(2) 1 calc R U P D 2
C123 C 0.8447(17) 0.4085(4) 0.7224(8) 0.084(4) Uani 0.38(2) 1 d G U P D 2
H123 H 0.877799 0.385168 0.716090 0.101 Uiso 0.38(2) 1 calc R U P D 2
C129 C 0.0480(12) 0.3178(3) 0.7047(4) 0.080(3) Uani 0.5 1 d G U P E 2
H129 H -0.010447 0.322126 0.676210 0.095 Uiso 0.5 1 calc R U P E 2
C130 C 0.0146(7) 0.3159(4) 0.7544(6) 0.080(3) Uani 0.5 1 d G U P E 2
H130 H -0.066688 0.318957 0.759976 0.096 Uiso 0.5 1 calc R U P E 2
C131 C 0.1001(13) 0.3095(4) 0.7961(3) 0.079(3) Uani 0.5 1 d G U P E 2
H131 H 0.077232 0.308256 0.830121 0.095 Uiso 0.5 1 calc R U P E 2
C132 C 0.2190(11) 0.3051(4) 0.7880(4) 0.075(3) Uani 0.5 1 d G U P E 2
H132 H 0.277394 0.300723 0.816501 0.090 Uiso 0.5 1 calc R U P E 2
C133 C 0.2524(8) 0.3069(3) 0.7383(6) 0.075(3) Uani 0.5 1 d G U P E 2
H133 H 0.333638 0.303891 0.732735 0.090 Uiso 0.5 1 calc R U P E 2
C134 C 0.1669(15) 0.3133(3) 0.6966(3) 0.076(3) Uani 0.5 1 d G U P E 2
H134 H 0.189719 0.314593 0.662589 0.091 Uiso 0.5 1 calc R U P E 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'
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'
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
O2 Mg01 C7 115.05(13) . . ?
O2 Mg01 C49 108.11(12) . . ?
O1 Mg01 O2 91.39(13) . . ?
O1 Mg01 C7 108.83(13) . . ?
O1 Mg01 C49 115.76(13) . . ?
C49 Mg01 C7 115.46(13) . . ?
C89 O2 Mg01 126.6(7) . . ?
C92 O2 Mg01 122.5(7) . . ?
C92 O2 C89 111.0(9) . . ?
C89A O2 Mg01 129.3(4) . . ?
C92A O2 Mg01 121.8(4) . . ?
C92A O2 C89A 108.5(6) . . ?
C88 O1 Mg01 123.5(3) . . ?
C85 O1 Mg01 128.5(3) . . ?
C85 O1 C88 107.7(4) . . ?
C6 N2 C9 107.8(2) . . ?
B1 N2 C9 130.1(3) . . ?
B1 N2 C6 121.5(3) . . ?
C51 N4 C48 108.4(2) . . ?
B2 N4 C48 121.2(3) . . ?
B2 N4 C51 130.0(3) . . ?
C46 N3 B2 120.6(3) . . ?
C43 N3 C46 107.8(3) . . ?
C43 N3 B2 131.3(3) . . ?
C1 N1 C4 107.4(3) . . ?
C1 N1 B1 131.6(3) . . ?
B1 N1 C4 120.8(3) . . ?
N4 C48 C49 107.6(3) . . ?
C47 C48 N4 120.5(3) . . ?
C47 C48 C49 131.9(3) . . ?
N3 C46 C47 119.7(3) . . ?
C45 C46 N3 108.0(3) . . ?
C45 C46 C47 132.3(3) . . ?
N2 C9 C22 122.9(3) . . ?
C8 C9 N2 108.3(3) . . ?
C8 C9 C22 128.8(3) . . ?
N2 C6 C7 108.0(3) . . ?
C5 C6 N2 120.1(3) . . ?
C5 C6 C7 131.9(3) . . ?
C6 C5 C4 120.3(3) . . ?
C6 C5 C34 122.4(3) . . ?
C4 C5 C34 116.9(3) . . ?
C5 C4 N1 119.6(3) . . ?
C3 C4 N1 108.1(3) . . ?
C3 C4 C5 132.3(3) . . ?
C35 C34 C5 121.3(3) . . ?
C39 C34 C5 119.2(3) . . ?
C39 C34 C35 119.3(3) . . ?
C48 C47 C46 119.9(3) . . ?
C48 C47 C76 122.1(3) . . ?
C46 C47 C76 117.4(3) . . ?
C9 C8 H8 124.0 . . ?
C9 C8 C7 111.9(3) . . ?
C7 C8 H8 124.0 . . ?
C77 C76 C47 121.8(3) . . ?
C77 C76 C81 119.4(3) . . ?
C81 C76 C47 118.7(3) . . ?
Mg01 C7 H7 108.1 . . ?
C6 C7 Mg01 114.3(2) . . ?
C6 C7 H7 108.1 . . ?
C8 C7 Mg01 114.5(2) . . ?
C8 C7 C6 103.5(3) . . ?
C8 C7 H7 108.1 . . ?
C23 C22 C9 118.7(3) . . ?
C27 C22 C9 120.3(3) . . ?
C27 C22 C23 120.8(3) . . ?
C65 C64 C51 118.0(3) . . ?
C69 C64 C51 120.9(3) . . ?
C69 C64 C65 121.1(3) . . ?
Mg01 C49 H49 109.1 . . ?
C48 C49 Mg01 113.1(2) . . ?
C48 C49 H49 109.1 . . ?
C48 C49 C50 103.7(3) . . ?
C50 C49 Mg01 112.6(2) . . ?
C50 C49 H49 109.1 . . ?
N4 C51 C64 121.5(3) . . ?
C50 C51 N4 108.6(3) . . ?
C50 C51 C64 129.8(3) . . ?
C49 C50 H50 124.4 . . ?
C51 C50 C49 111.1(3) . . ?
C51 C50 H50 124.4 . . ?
N3 C43 C52 124.0(3) . . ?
C44 C43 N3 107.7(3) . . ?
C44 C43 C52 128.3(3) . . ?
C76 C77 C84 122.3(3) . . ?
C78 C77 C76 119.2(4) . . ?
C78 C77 C84 118.5(3) . . ?
C34 C35 C42 122.5(3) . . ?
C36 C35 C34 119.1(4) . . ?
C36 C35 C42 118.4(3) . . ?
C64 C65 C73 122.7(3) . . ?
C66 C65 C64 118.2(4) . . ?
C66 C65 C73 119.1(4) . . ?
C11 C10 C1 119.7(4) . . ?
C11 C10 C15 120.5(3) . . ?
C15 C10 C1 119.3(4) . . ?
N1 C1 C10 125.0(3) . . ?
C2 C1 N1 107.8(3) . . ?
C2 C1 C10 127.2(3) . . ?
C4 C3 H3 126.4 . . ?
C4 C3 C2 107.2(3) . . ?
C2 C3 H3 126.4 . . ?
C43 C44 H44 125.2 . . ?
C43 C44 C45 109.6(3) . . ?
C45 C44 H44 125.2 . . ?
C46 C45 C44 106.8(3) . . ?
C46 C45 H45 126.6 . . ?
C44 C45 H45 126.6 . . ?
C57 C52 C43 119.0(3) . . ?
C53 C52 C43 119.8(4) . . ?
C53 C52 C57 121.1(3) . . ?
C76 C81 C82 120.1(3) . . ?
C80 C81 C76 119.8(4) . . ?
C80 C81 C82 120.1(4) . . ?
C34 C39 C40 120.2(3) . . ?
C38 C39 C34 119.6(4) . . ?
C38 C39 C40 120.2(4) . . ?
C10 C11 C19 121.8(3) . . ?
C10 C11 C12 119.0(4) . . ?
C12 C11 C19 119.1(4) . . ?
C22 C23 C31 121.8(3) . . ?
C24 C23 C22 118.4(4) . . ?
C24 C23 C31 119.8(4) . . ?
C1 C2 C3 109.5(3) . . ?
C1 C2 H2 125.3 . . ?
C3 C2 H2 125.3 . . ?
C10 C15 C16 120.3(3) . . ?
C14 C15 C10 118.5(4) . . ?
C14 C15 C16 121.2(4) . . ?
C22 C27 C28 122.5(3) . . ?
C22 C27 C26 118.7(4) . . ?
C26 C27 C28 118.8(4) . . ?
C52 C57 C58 121.9(3) . . ?
C56 C57 C52 118.1(4) . . ?
C56 C57 C58 119.9(4) . . ?
C77 C78 H78 119.1 . . ?
C79 C78 C77 121.7(4) . . ?
C79 C78 H78 119.1 . . ?
C35 C36 H36 119.2 . . ?
C37 C36 C35 121.6(4) . . ?
C37 C36 H36 119.2 . . ?
C52 C53 C61 121.5(3) . . ?
C52 C53 C54 119.0(4) . . ?
C54 C53 C61 119.4(4) . . ?
C36 C37 C41 120.7(4) . . ?
C38 C37 C36 118.8(4) . . ?
C38 C37 C41 120.5(5) . . ?
C64 C69 C70 121.8(4) . . ?
C64 C69 C68 118.3(4) . . ?
C68 C69 C70 119.9(4) . . ?
C35 C42 H42A 109.5 . . ?
C35 C42 H42B 109.5 . . ?
C35 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C23 C31 H31 108.0 . . ?
C23 C31 C32 109.6(4) . . ?
C32 C31 H31 108.0 . . ?
C33 C31 C23 111.7(4) . . ?
C33 C31 H31 108.0 . . ?
C33 C31 C32 111.3(5) . . ?
C39 C38 H38 119.2 . . ?
C37 C38 C39 121.6(4) . . ?
C37 C38 H38 119.2 . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 121.0(4) . . ?
C25 C24 H24 119.5 . . ?
C65 C66 H66 119.3 . . ?
C67 C66 C65 121.3(4) . . ?
C67 C66 H66 119.3 . . ?
C65 C73 H73 107.7 . . ?
C65 C73 C75 111.9(4) . . ?
C74 C73 C65 112.2(4) . . ?
C74 C73 H73 107.7 . . ?
C74 C73 C75 109.5(5) . . ?
C75 C73 H73 107.7 . . ?
C78 C79 C80 118.4(4) . . ?
C78 C79 C83 121.4(4) . . ?
C80 C79 C83 120.2(5) . . ?
C81 C80 C79 121.5(4) . . ?
C81 C80 H80 119.3 . . ?
C79 C80 H80 119.3 . . ?
C57 C58 H58 107.3 . . ?
C57 C58 C59 114.4(5) . . ?
C57 C58 C60 110.1(4) . . ?
C59 C58 H58 107.3 . . ?
C59 C58 C60 110.1(5) . . ?
C60 C58 H58 107.3 . . ?
C77 C84 H84A 109.5 . . ?
C77 C84 H84B 109.5 . . ?
C77 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
F2 B2 N4 122.2(3) . . ?
F2 B2 N3 119.9(3) . . ?
N4 B2 N3 118.0(3) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.7(4) . . ?
C26 C25 H25 119.6 . . ?
F1 B1 N2 121.2(3) . . ?
F1 B1 N1 121.3(3) . . ?
N2 B1 N1 117.5(3) . . ?
C27 C28 H28 107.1 . . ?
C27 C28 C29 112.2(4) . . ?
C27 C28 C30 110.3(4) . . ?
C29 C28 H28 107.1 . . ?
C29 C28 C30 112.7(5) . . ?
C30 C28 H28 107.1 . . ?
C53 C61 H61 107.4 . . ?
C53 C61 C62 110.4(4) . . ?
C53 C61 C63 113.6(4) . . ?
C62 C61 H61 107.4 . . ?
C62 C61 C63 110.3(4) . . ?
C63 C61 H61 107.4 . . ?
C15 C16 H16 106.4 . . ?
C15 C16 H16A 107.8 . . ?
C15 C16 C17 115.3(8) . . ?
C15 C16 C18 113.8(8) . . ?
C15 C16 C17A 109.9(5) . . ?
C15 C16 C18A 111.7(6) . . ?
C17 C16 H16 106.4 . . ?
C17 C16 C18 108.0(6) . . ?
C18 C16 H16 106.4 . . ?
C17A C16 H16A 107.8 . . ?
C18A C16 H16A 107.8 . . ?
C18A C16 C17A 111.7(5) . . ?
C11 C19 H19 107.6 . . ?
C11 C19 C21 110.8(4) . . ?
C20 C19 C11 111.0(4) . . ?
C20 C19 H19 107.6 . . ?
C20 C19 C21 112.0(4) . . ?
C21 C19 H19 107.6 . . ?
C27 C26 H26 119.8 . . ?
C25 C26 C27 120.4(4) . . ?
C25 C26 H26 119.8 . . ?
C69 C70 H70 107.0 . . ?
C69 C70 C71 112.6(4) . . ?
C69 C70 C72 111.7(5) . . ?
C71 C70 H70 107.0 . . ?
C71 C70 C72 111.3(5) . . ?
C72 C70 H70 107.0 . . ?
C69 C68 H68 119.4 . . ?
C67 C68 C69 121.2(4) . . ?
C67 C68 H68 119.4 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.3(5) . . ?
C13 C12 H12 119.9 . . ?
C57 C56 H56 119.5 . . ?
C55 C56 C57 121.0(5) . . ?
C55 C56 H56 119.5 . . ?
C66 C67 C68 119.9(4) . . ?
C66 C67 H67 120.1 . . ?
C68 C67 H67 120.1 . . ?
C15 C14 H14 119.8 . . ?
C13 C14 C15 120.5(5) . . ?
C13 C14 H14 119.8 . . ?
C12 C13 C14 121.0(4) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O2 C89 H89A 110.8 . . ?
O2 C89 H89B 110.8 . . ?
O2 C89 C90 104.6(10) . . ?
H89A C89 H89B 108.9 . . ?
C90 C89 H89A 110.8 . . ?
C90 C89 H89B 110.8 . . ?
C53 C54 H54 120.1 . . ?
C55 C54 C53 119.8(5) . . ?
C55 C54 H54 120.1 . . ?
O2 C92 H92A 109.9 . . ?
O2 C92 H92B 109.9 . . ?
O2 C92 C91 109.1(11) . . ?
H92A C92 H92B 108.3 . . ?
C91 C92 H92A 109.9 . . ?
C91 C92 H92B 109.9 . . ?
O1 C88 H88A 110.8 . . ?
O1 C88 H88B 110.8 . . ?
O1 C88 C87 104.6(5) . . ?
H88A C88 H88B 108.9 . . ?
C87 C88 H88A 110.8 . . ?
C87 C88 H88B 110.8 . . ?
C56 C55 C54 121.0(4) . . ?
C56 C55 H55 119.5 . . ?
C54 C55 H55 119.5 . . ?
O1 C85 H85A 110.4 . . ?
O1 C85 H85B 110.4 . . ?
O1 C85 C86 106.6(4) . . ?
H85A C85 H85B 108.6 . . ?
C86 C85 H85A 110.4 . . ?
C86 C85 H85B 110.4 . . ?
C79 C83 H83A 109.5 . . ?
C79 C83 H83B 109.5 . . ?
C79 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C114 C113 H113 120.0 . . ?
C114 C113 C112 120.0 . . ?
C112 C113 H113 120.0 . . ?
C113 C114 H114 120.0 . . ?
C115 C114 C113 120.0 . . ?
C115 C114 H114 120.0 . . ?
C114 C115 H115 120.0 . . ?
C114 C115 C116 120.0 . . ?
C116 C115 H115 120.0 . . ?
C115 C116 H116 120.0 . . ?
C111 C116 C115 120.0 . . ?
C111 C116 H116 120.0 . . ?
C116 C111 H111 120.0 . . ?
C116 C111 C112 120.0 . . ?
C112 C111 H111 120.0 . . ?
C113 C112 H112 120.0 . . ?
C111 C112 C113 120.0 . . ?
C111 C112 H112 120.0 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C85 C86 H86A 110.5 . . ?
C85 C86 H86B 110.5 . . ?
H86A C86 H86B 108.7 . . ?
C87 C86 C85 106.1(5) . . ?
C87 C86 H86A 110.5 . . ?
C87 C86 H86B 110.5 . . ?
C105 C110 H110 120.0 . . ?
C105 C110 C109 120.0 . . ?
C109 C110 H110 120.0 . . ?
C110 C105 H105 120.0 . . ?
C110 C105 C106 120.0 . . ?
C106 C105 H105 120.0 . . ?
C105 C106 H106 120.0 . . ?
C105 C106 C107 120.0 . . ?
C107 C106 H106 120.0 . . ?
C106 C107 H107 120.0 . . ?
C108 C107 C106 120.0 . . ?
C108 C107 H107 120.0 . . ?
C107 C108 H108 120.0 . . ?
C107 C108 C109 120.0 . . ?
C109 C108 H108 120.0 . . ?
C110 C109 H109 120.0 . . ?
C108 C109 C110 120.0 . . ?
C108 C109 H109 120.0 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C88 C87 H87A 110.4 . . ?
C88 C87 H87B 110.4 . . ?
C86 C87 C88 106.6(5) . . ?
C86 C87 H87A 110.4 . . ?
C86 C87 H87B 110.4 . . ?
H87A C87 H87B 108.6 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C92 C91 H91A 111.1 . . ?
C92 C91 H91B 111.1 . . ?
H91A C91 H91B 109.1 . . ?
C90 C91 C92 103.3(11) . . ?
C90 C91 H91A 111.1 . . ?
C90 C91 H91B 111.1 . . ?
C94 C95 H95 120.0 . . ?
C94 C95 C96 120.0 . . ?
C96 C95 H95 120.0 . . ?
C95 C94 H94 120.0 . . ?
C93 C94 C95 120.0 . . ?
C93 C94 H94 120.0 . . ?
C94 C93 H93 120.0 . . ?
C94 C93 C98 120.0 . . ?
C98 C93 H93 120.0 . . ?
C93 C98 H98 120.0 . . ?
C93 C98 C97 120.0 . . ?
C97 C98 H98 120.0 . . ?
C98 C97 H97 120.0 . . ?
C96 C97 C98 120.0 . . ?
C96 C97 H97 120.0 . . ?
C95 C96 H96 120.0 . . ?
C97 C96 C95 120.0 . . ?
C97 C96 H96 120.0 . . ?
C119 C118 H118 120.0 . . ?
C119 C118 C117 120.0 . . ?
C117 C118 H118 120.0 . . ?
C118 C119 H119 120.0 . . ?
C120 C119 C118 120.0 . . ?
C120 C119 H119 120.0 . . ?
C119 C120 H120 120.0 . . ?
C119 C120 C121 120.0 . . ?
C121 C120 H120 120.0 . . ?
C120 C121 H121 120.0 . . ?
C122 C121 C120 120.0 . . ?
C122 C121 H121 120.0 . . ?
C121 C122 H122 120.0 . . ?
C121 C122 C117 120.0 . . ?
C117 C122 H122 120.0 . . ?
C118 C117 H117 120.0 . . ?
C122 C117 C118 120.0 . . ?
C122 C117 H117 120.0 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C99 C100 H100 120.0 . . ?
C99 C100 C101 120.0 . . ?
C101 C100 H100 120.0 . . ?
C100 C99 H99 120.0 . . ?
C100 C99 C104 120.0 . . ?
C104 C99 H99 120.0 . . ?
C99 C104 H104 120.0 . . ?
C103 C104 C99 120.0 . . ?
C103 C104 H104 120.0 . . ?
C104 C103 H103 120.0 . . ?
C104 C103 C102 120.0 . . ?
C102 C103 H103 120.0 . . ?
C103 C102 H102 120.0 . . ?
C101 C102 C103 120.0 . . ?
C101 C102 H102 120.0 . . ?
C100 C101 H101 120.0 . . ?
C102 C101 C100 120.0 . . ?
C102 C101 H101 120.0 . . ?
C89 C90 H90A 110.2 . . ?
C89 C90 H90B 110.2 . . ?
C91 C90 C89 107.4(11) . . ?
C91 C90 H90A 110.2 . . ?
C91 C90 H90B 110.2 . . ?
H90A C90 H90B 108.5 . . ?
C16 C17A H17D 109.5 . . ?
C16 C17A H17E 109.5 . . ?
C16 C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C16 C18A H18D 109.5 . . ?
C16 C18A H18E 109.5 . . ?
C16 C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
H91C C91A H91D 108.4 . . ?
C90A C91A H91C 110.0 . . ?
C90A C91A H91D 110.0 . . ?
C90A C91A C92A 108.3(7) . . ?
C92A C91A H91C 110.0 . . ?
C92A C91A H91D 110.0 . . ?
O2 C89A H89C 110.4 . . ?
O2 C89A H89D 110.4 . . ?
O2 C89A C90A 106.7(7) . . ?
H89C C89A H89D 108.6 . . ?
C90A C89A H89C 110.4 . . ?
C90A C89A H89D 110.4 . . ?
C91A C90A C89A 103.8(7) . . ?
C91A C90A H90C 111.0 . . ?
C91A C90A H90D 111.0 . . ?
C89A C90A H90C 111.0 . . ?
C89A C90A H90D 111.0 . . ?
H90C C90A H90D 109.0 . . ?
O2 C92A C91A 105.6(7) . . ?
O2 C92A H92C 110.6 . . ?
O2 C92A H92D 110.6 . . ?
C91A C92A H92C 110.6 . . ?
C91A C92A H92D 110.6 . . ?
H92C C92A H92D 108.8 . . ?
C124 C125 H125 120.0 . . ?
C124 C125 C123 120.0 . . ?
C123 C125 H125 120.0 . . ?
C125 C124 H124 120.0 . . ?
C126 C124 C125 120.0 . . ?
C126 C124 H124 120.0 . . ?
C124 C126 H126 120.0 . . ?
C124 C126 C127 120.0 . . ?
C127 C126 H126 120.0 . . ?
C126 C127 H127 120.0 . . ?
C126 C127 C128 120.0 . . ?
C128 C127 H127 120.0 . . ?
C127 C128 H128 120.0 . . ?
C123 C128 C127 120.0 . . ?
C123 C128 H128 120.0 . . ?
C125 C123 H123 120.0 . . ?
C128 C123 C125 120.0 . . ?
C128 C123 H123 120.0 . . ?
C130 C129 H129 120.0 . . ?
C130 C129 C134 120.0 . . ?
C134 C129 H129 120.0 . . ?
C129 C130 H130 120.0 . . ?
C131 C130 C129 120.0 . . ?
C131 C130 H130 120.0 . . ?
C130 C131 H131 120.0 . . ?
C130 C131 C132 120.0 . . ?
C132 C131 H131 120.0 . . ?
C131 C132 H132 120.0 . . ?
C131 C132 C133 120.0 . . ?
C133 C132 H132 120.0 . . ?
C132 C133 H133 120.0 . . ?
C132 C133 C134 120.0 . . ?
C134 C133 H133 120.0 . . ?
C129 C134 H134 120.0 . . ?
C133 C134 C129 120.0 . . ?
C133 C134 H134 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
Mg01 O2 2.064(3) . ?
Mg01 O1 2.058(3) . ?
Mg01 C7 2.192(4) . ?
Mg01 C49 2.189(4) . ?
F1 B1 1.338(4) . ?
F2 B2 1.343(4) . ?
O2 C89 1.425(8) . ?
O2 C92 1.419(8) . ?
O2 C89A 1.441(6) . ?
O2 C92A 1.428(6) . ?
O1 C88 1.445(5) . ?
O1 C85 1.443(5) . ?
N2 C9 1.443(4) . ?
N2 C6 1.432(4) . ?
N2 B1 1.420(4) . ?
N4 C48 1.429(4) . ?
N4 C51 1.424(4) . ?
N4 B2 1.407(4) . ?
N3 C46 1.419(4) . ?
N3 C43 1.407(4) . ?
N3 B2 1.424(4) . ?
N1 C4 1.429(4) . ?
N1 C1 1.408(4) . ?
N1 B1 1.421(4) . ?
C48 C47 1.368(4) . ?
C48 C49 1.465(4) . ?
C46 C47 1.428(4) . ?
C46 C45 1.382(5) . ?
C9 C8 1.344(5) . ?
C9 C22 1.488(4) . ?
C6 C5 1.371(4) . ?
C6 C7 1.467(4) . ?
C5 C4 1.425(4) . ?
C5 C34 1.493(4) . ?
C4 C3 1.375(4) . ?
C34 C35 1.405(5) . ?
C34 C39 1.399(5) . ?
C47 C76 1.488(4) . ?
C8 H8 0.9500 . ?
C8 C7 1.467(4) . ?
C76 C77 1.402(5) . ?
C76 C81 1.406(5) . ?
C7 H7 1.0000 . ?
C22 C23 1.405(5) . ?
C22 C27 1.397(5) . ?
C64 C51 1.491(5) . ?
C64 C65 1.409(5) . ?
C64 C69 1.393(6) . ?
C49 H49 1.0000 . ?
C49 C50 1.470(4) . ?
C51 C50 1.351(5) . ?
C50 H50 0.9500 . ?
C43 C44 1.361(5) . ?
C43 C52 1.483(4) . ?
C77 C78 1.397(5) . ?
C77 C84 1.514(6) . ?
C35 C36 1.403(5) . ?
C35 C42 1.497(6) . ?
C65 C66 1.404(5) . ?
C65 C73 1.505(6) . ?
C10 C1 1.484(4) . ?
C10 C11 1.392(6) . ?
C10 C15 1.406(6) . ?
C1 C2 1.365(5) . ?
C3 H3 0.9500 . ?
C3 C2 1.425(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.427(5) . ?
C45 H45 0.9500 . ?
C52 C57 1.408(6) . ?
C52 C53 1.397(6) . ?
C81 C80 1.383(5) . ?
C81 C82 1.502(5) . ?
C39 C38 1.397(5) . ?
C39 C40 1.504(5) . ?
C11 C19 1.522(7) . ?
C11 C12 1.409(5) . ?
C23 C31 1.517(6) . ?
C23 C24 1.394(5) . ?
C2 H2 0.9500 . ?
C15 C16 1.504(6) . ?
C15 C14 1.401(6) . ?
C27 C28 1.519(6) . ?
C27 C26 1.404(5) . ?
C57 C58 1.493(6) . ?
C57 C56 1.405(5) . ?
C78 H78 0.9500 . ?
C78 C79 1.385(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.378(6) . ?
C53 C61 1.516(6) . ?
C53 C54 1.405(5) . ?
C37 C38 1.378(6) . ?
C37 C41 1.508(6) . ?
C69 C70 1.498(6) . ?
C69 C68 1.410(6) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C31 H31 1.0000 . ?
C31 C32 1.539(7) . ?
C31 C33 1.502(6) . ?
C38 H38 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.370(6) . ?
C66 H66 0.9500 . ?
C66 C67 1.374(7) . ?
C73 H73 1.0000 . ?
C73 C74 1.503(7) . ?
C73 C75 1.520(7) . ?
C79 C80 1.394(6) . ?
C79 C83 1.512(5) . ?
C80 H80 0.9500 . ?
C58 H58 1.0000 . ?
C58 C59 1.511(7) . ?
C58 C60 1.513(7) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C25 H25 0.9500 . ?
C25 C26 1.372(6) . ?
C28 H28 1.0000 . ?
C28 C29 1.530(7) . ?
C28 C30 1.531(7) . ?
C61 H61 1.0000 . ?
C61 C62 1.519(7) . ?
C61 C63 1.528(6) . ?
C16 H16 1.0000 . ?
C16 H16A 1.0000 . ?
C16 C17 1.540(7) . ?
C16 C18 1.543(7) . ?
C16 C17A 1.521(6) . ?
C16 C18A 1.517(6) . ?
C19 H19 1.0000 . ?
C19 C20 1.516(7) . ?
C19 C21 1.536(6) . ?
C26 H26 0.9500 . ?
C70 H70 1.0000 . ?
C70 C71 1.511(7) . ?
C70 C72 1.543(8) . ?
C68 H68 0.9500 . ?
C68 C67 1.376(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.361(8) . ?
C56 H56 0.9500 . ?
C56 C55 1.369(8) . ?
C67 H67 0.9500 . ?
C14 H14 0.9500 . ?
C14 C13 1.377(8) . ?
C13 H13 0.9500 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.526(8) . ?
C54 H54 0.9500 . ?
C54 C55 1.391(8) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 C91 1.519(8) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 C87 1.488(8) . ?
C55 H55 0.9500 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.494(7) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C113 H113 0.9500 . ?
C113 C114 1.3900 . ?
C113 C112 1.3900 . ?
C114 H114 0.9500 . ?
C114 C115 1.3900 . ?
C115 H115 0.9500 . ?
C115 C116 1.3900 . ?
C116 H116 0.9500 . ?
C116 C111 1.3900 . ?
C111 H111 0.9500 . ?
C111 C112 1.3900 . ?
C112 H112 0.9500 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C87 1.476(9) . ?
C110 H110 0.9500 . ?
C110 C105 1.3900 . ?
C110 C109 1.3900 . ?
C105 H105 0.9500 . ?
C105 C106 1.3900 . ?
C106 H106 0.9500 . ?
C106 C107 1.3900 . ?
C107 H107 0.9500 . ?
C107 C108 1.3900 . ?
C108 H108 0.9500 . ?
C108 C109 1.3900 . ?
C109 H109 0.9500 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C90 1.509(8) . ?
C95 H95 0.9500 . ?
C95 C94 1.3900 . ?
C95 C96 1.3900 . ?
C94 H94 0.9500 . ?
C94 C93 1.3900 . ?
C93 H93 0.9500 . ?
C93 C98 1.3900 . ?
C98 H98 0.9500 . ?
C98 C97 1.3900 . ?
C97 H97 0.9500 . ?
C97 C96 1.3900 . ?
C96 H96 0.9500 . ?
C118 H118 0.9500 . ?
C118 C119 1.3900 . ?
C118 C117 1.3900 . ?
C119 H119 0.9500 . ?
C119 C120 1.3900 . ?
C120 H120 0.9500 . ?
C120 C121 1.3900 . ?
C121 H121 0.9500 . ?
C121 C122 1.3900 . ?
C122 H122 0.9500 . ?
C122 C117 1.3900 . ?
C117 H117 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C100 H100 0.9500 . ?
C100 C99 1.3900 . ?
C100 C101 1.3900 . ?
C99 H99 0.9500 . ?
C99 C104 1.3900 . ?
C104 H104 0.9500 . ?
C104 C103 1.3900 . ?
C103 H103 0.9500 . ?
C103 C102 1.3900 . ?
C102 H102 0.9500 . ?
C102 C101 1.3900 . ?
C101 H101 0.9500 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C91A H91C 0.9900 . ?
C91A H91D 0.9900 . ?
C91A C90A 1.488(7) . ?
C91A C92A 1.511(7) . ?
C89A H89C 0.9900 . ?
C89A H89D 0.9900 . ?
C89A C90A 1.523(8) . ?
C90A H90C 0.9900 . ?
C90A H90D 0.9900 . ?
C92A H92C 0.9900 . ?
C92A H92D 0.9900 . ?
C125 H125 0.9500 . ?
C125 C124 1.3900 . ?
C125 C123 1.3900 . ?
C124 H124 0.9500 . ?
C124 C126 1.3900 . ?
C126 H126 0.9500 . ?
C126 C127 1.3900 . ?
C127 H127 0.9500 . ?
C127 C128 1.3900 . ?
C128 H128 0.9500 . ?
C128 C123 1.3900 . ?
C123 H123 0.9500 . ?
C129 H129 0.9500 . ?
C129 C130 1.3900 . ?
C129 C134 1.3900 . ?
C130 H130 0.9500 . ?
C130 C131 1.3900 . ?
C131 H131 0.9500 . ?
C131 C132 1.3900 . ?
C132 H132 0.9500 . ?
C132 C133 1.3900 . ?
C133 H133 0.9500 . ?
C133 C134 1.3900 . ?
C134 H134 0.9500 . ?
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
Mg01 O2 C89 C90 -160.4(11) . . . . ?
Mg01 O2 C92 C91 168.5(14) . . . . ?
Mg01 O2 C89A C90A 159.4(6) . . . . ?
Mg01 O2 C92A C91A -162.0(8) . . . . ?
Mg01 O1 C88 C87 -155.6(4) . . . . ?
Mg01 O1 C85 C86 162.9(4) . . . . ?
Mg01 C49 C50 C51 -116.1(3) . . . . ?
O2 C89 C90 C91 -21(3) . . . . ?
O2 C92 C91 C90 -1(3) . . . . ?
O2 C89A C90A C91A 19.1(15) . . . . ?
O1 C88 C87 C86 -25.2(7) . . . . ?
O1 C85 C86 C87 6.6(8) . . . . ?
N2 C9 C8 C7 -2.8(4) . . . . ?
N2 C9 C22 C23 -88.1(4) . . . . ?
N2 C9 C22 C27 96.0(4) . . . . ?
N2 C6 C5 C4 3.0(5) . . . . ?
N2 C6 C5 C34 175.4(3) . . . . ?
N2 C6 C7 Mg01 118.1(2) . . . . ?
N2 C6 C7 C8 -7.1(4) . . . . ?
N4 C48 C47 C46 1.2(5) . . . . ?
N4 C48 C47 C76 172.4(3) . . . . ?
N4 C48 C49 Mg01 114.5(3) . . . . ?
N4 C48 C49 C50 -7.8(4) . . . . ?
N4 C51 C50 C49 -2.7(4) . . . . ?
N3 C46 C47 C48 -3.9(5) . . . . ?
N3 C46 C47 C76 -175.5(3) . . . . ?
N3 C46 C45 C44 0.6(4) . . . . ?
N3 C43 C44 C45 0.3(5) . . . . ?
N3 C43 C52 C57 -81.2(4) . . . . ?
N3 C43 C52 C53 101.5(4) . . . . ?
N1 C4 C3 C2 0.6(4) . . . . ?
N1 C1 C2 C3 1.2(5) . . . . ?
C48 N4 C51 C64 173.0(3) . . . . ?
C48 N4 C51 C50 -2.5(4) . . . . ?
C48 N4 B2 F2 -179.3(3) . . . . ?
C48 N4 B2 N3 -0.5(5) . . . . ?
C48 C47 C76 C77 107.4(4) . . . . ?
C48 C47 C76 C81 -76.6(4) . . . . ?
C48 C49 C50 C51 6.6(4) . . . . ?
C46 N3 C43 C44 0.1(4) . . . . ?
C46 N3 C43 C52 177.2(3) . . . . ?
C46 N3 B2 F2 176.7(3) . . . . ?
C46 N3 B2 N4 -2.2(5) . . . . ?
C46 C47 C76 C77 -81.1(4) . . . . ?
C46 C47 C76 C81 94.9(4) . . . . ?
C9 N2 C6 C5 -173.5(3) . . . . ?
C9 N2 C6 C7 5.8(4) . . . . ?
C9 N2 B1 F1 -9.0(6) . . . . ?
C9 N2 B1 N1 171.1(3) . . . . ?
C9 C8 C7 Mg01 -118.8(3) . . . . ?
C9 C8 C7 C6 6.2(4) . . . . ?
C9 C22 C23 C31 3.5(5) . . . . ?
C9 C22 C23 C24 -174.3(3) . . . . ?
C9 C22 C27 C28 -6.7(6) . . . . ?
C9 C22 C27 C26 174.5(4) . . . . ?
C6 N2 C9 C8 -1.9(4) . . . . ?
C6 N2 C9 C22 176.6(3) . . . . ?
C6 N2 B1 F1 -179.0(3) . . . . ?
C6 N2 B1 N1 1.1(5) . . . . ?
C6 C5 C4 N1 -4.2(5) . . . . ?
C6 C5 C4 C3 175.2(4) . . . . ?
C6 C5 C34 C35 107.2(4) . . . . ?
C6 C5 C34 C39 -77.2(5) . . . . ?
C5 C6 C7 Mg01 -62.7(5) . . . . ?
C5 C6 C7 C8 172.1(4) . . . . ?
C5 C4 C3 C2 -178.8(4) . . . . ?
C5 C34 C35 C36 177.5(3) . . . . ?
C5 C34 C35 C42 -1.9(5) . . . . ?
C5 C34 C39 C38 -177.8(3) . . . . ?
C5 C34 C39 C40 -0.1(5) . . . . ?
C4 N1 C1 C10 177.5(4) . . . . ?
C4 N1 C1 C2 -0.8(4) . . . . ?
C4 N1 B1 F1 177.8(3) . . . . ?
C4 N1 B1 N2 -2.3(5) . . . . ?
C4 C5 C34 C35 -80.2(4) . . . . ?
C4 C5 C34 C39 95.5(4) . . . . ?
C4 C3 C2 C1 -1.1(5) . . . . ?
C34 C5 C4 N1 -177.0(3) . . . . ?
C34 C5 C4 C3 2.4(6) . . . . ?
C34 C35 C36 C37 -0.1(5) . . . . ?
C34 C39 C38 C37 0.7(6) . . . . ?
C47 C48 C49 Mg01 -66.8(5) . . . . ?
C47 C48 C49 C50 170.9(4) . . . . ?
C47 C46 C45 C44 -179.0(4) . . . . ?
C47 C76 C77 C78 178.0(3) . . . . ?
C47 C76 C77 C84 -2.2(5) . . . . ?
C47 C76 C81 C80 -178.2(3) . . . . ?
C47 C76 C81 C82 -0.4(5) . . . . ?
C8 C9 C22 C23 90.1(5) . . . . ?
C8 C9 C22 C27 -85.8(5) . . . . ?
C76 C77 C78 C79 -0.5(5) . . . . ?
C76 C81 C80 C79 0.6(6) . . . . ?
C7 C6 C5 C4 -176.1(4) . . . . ?
C7 C6 C5 C34 -3.7(6) . . . . ?
C22 C9 C8 C7 178.8(3) . . . . ?
C22 C23 C31 C32 -95.4(5) . . . . ?
C22 C23 C31 C33 140.7(4) . . . . ?
C22 C23 C24 C25 -0.4(6) . . . . ?
C22 C27 C28 C29 132.8(5) . . . . ?
C22 C27 C28 C30 -100.8(5) . . . . ?
C22 C27 C26 C25 -0.2(7) . . . . ?
C64 C51 C50 C49 -177.7(4) . . . . ?
C64 C65 C66 C67 -0.9(6) . . . . ?
C64 C65 C73 C74 -121.3(5) . . . . ?
C64 C65 C73 C75 115.1(5) . . . . ?
C64 C69 C70 C71 129.1(5) . . . . ?
C64 C69 C70 C72 -104.9(5) . . . . ?
C64 C69 C68 C67 -0.2(7) . . . . ?
C49 C48 C47 C46 -177.4(4) . . . . ?
C49 C48 C47 C76 -6.2(6) . . . . ?
C51 N4 C48 C47 -172.3(3) . . . . ?
C51 N4 C48 C49 6.6(4) . . . . ?
C51 N4 B2 F2 -7.6(6) . . . . ?
C51 N4 B2 N3 171.2(3) . . . . ?
C51 C64 C65 C66 -179.2(3) . . . . ?
C51 C64 C65 C73 2.4(5) . . . . ?
C51 C64 C69 C70 -2.3(6) . . . . ?
C51 C64 C69 C68 179.8(4) . . . . ?
C43 N3 C46 C47 179.2(3) . . . . ?
C43 N3 C46 C45 -0.4(4) . . . . ?
C43 N3 B2 F2 3.2(6) . . . . ?
C43 N3 B2 N4 -175.7(3) . . . . ?
C43 C44 C45 C46 -0.6(5) . . . . ?
C43 C52 C57 C58 2.3(5) . . . . ?
C43 C52 C57 C56 -175.2(4) . . . . ?
C43 C52 C53 C61 -2.3(6) . . . . ?
C43 C52 C53 C54 174.9(4) . . . . ?
C77 C76 C81 C80 -2.1(5) . . . . ?
C77 C76 C81 C82 175.7(3) . . . . ?
C77 C78 C79 C80 -1.1(6) . . . . ?
C77 C78 C79 C83 -178.4(4) . . . . ?
C35 C34 C39 C38 -2.1(5) . . . . ?
C35 C34 C39 C40 175.6(3) . . . . ?
C35 C36 C37 C38 -1.2(6) . . . . ?
C35 C36 C37 C41 -179.5(4) . . . . ?
C65 C64 C51 N4 -88.3(4) . . . . ?
C65 C64 C51 C50 86.1(5) . . . . ?
C65 C64 C69 C70 177.6(4) . . . . ?
C65 C64 C69 C68 -0.2(6) . . . . ?
C65 C66 C67 C68 0.4(7) . . . . ?
C10 C1 C2 C3 -177.0(4) . . . . ?
C10 C11 C19 C20 113.7(4) . . . . ?
C10 C11 C19 C21 -121.2(4) . . . . ?
C10 C11 C12 C13 1.4(6) . . . . ?
C10 C15 C16 C17 -121.8(10) . . . . ?
C10 C15 C16 C18 112.6(10) . . . . ?
C10 C15 C16 C17A -93.2(6) . . . . ?
C10 C15 C16 C18A 142.3(6) . . . . ?
C10 C15 C14 C13 1.0(6) . . . . ?
C1 N1 C4 C5 179.6(3) . . . . ?
C1 N1 C4 C3 0.1(4) . . . . ?
C1 N1 B1 F1 3.2(6) . . . . ?
C1 N1 B1 N2 -176.9(3) . . . . ?
C1 C10 C11 C19 -10.2(5) . . . . ?
C1 C10 C11 C12 170.2(3) . . . . ?
C1 C10 C15 C16 7.8(5) . . . . ?
C1 C10 C15 C14 -171.4(4) . . . . ?
C44 C43 C52 C57 95.2(5) . . . . ?
C44 C43 C52 C53 -82.0(5) . . . . ?
C45 C46 C47 C48 175.8(4) . . . . ?
C45 C46 C47 C76 4.1(6) . . . . ?
C52 C43 C44 C45 -176.6(4) . . . . ?
C52 C57 C58 C59 141.1(5) . . . . ?
C52 C57 C58 C60 -94.3(5) . . . . ?
C52 C57 C56 C55 -1.0(7) . . . . ?
C52 C53 C61 C62 95.8(4) . . . . ?
C52 C53 C61 C63 -139.7(4) . . . . ?
C52 C53 C54 C55 1.5(7) . . . . ?
C81 C76 C77 C78 2.1(5) . . . . ?
C81 C76 C77 C84 -178.2(3) . . . . ?
C39 C34 C35 C36 1.8(5) . . . . ?
C39 C34 C35 C42 -177.5(3) . . . . ?
C11 C10 C1 N1 104.7(4) . . . . ?
C11 C10 C1 C2 -77.3(5) . . . . ?
C11 C10 C15 C16 -179.5(4) . . . . ?
C11 C10 C15 C14 1.3(6) . . . . ?
C11 C12 C13 C14 1.0(7) . . . . ?
C23 C22 C27 C28 177.5(4) . . . . ?
C23 C22 C27 C26 -1.3(6) . . . . ?
C23 C24 C25 C26 -1.1(7) . . . . ?
C15 C10 C1 N1 -82.5(5) . . . . ?
C15 C10 C1 C2 95.5(5) . . . . ?
C15 C10 C11 C19 177.1(4) . . . . ?
C15 C10 C11 C12 -2.5(6) . . . . ?
C15 C14 C13 C12 -2.2(7) . . . . ?
C27 C22 C23 C31 179.4(3) . . . . ?
C27 C22 C23 C24 1.6(5) . . . . ?
C57 C52 C53 C61 -179.5(4) . . . . ?
C57 C52 C53 C54 -2.3(6) . . . . ?
C57 C56 C55 C54 0.2(8) . . . . ?
C78 C79 C80 C81 1.0(6) . . . . ?
C36 C37 C38 C39 1.0(6) . . . . ?
C53 C52 C57 C58 179.5(4) . . . . ?
C53 C52 C57 C56 2.1(6) . . . . ?
C53 C54 C55 C56 -0.4(8) . . . . ?
C69 C64 C51 N4 91.7(4) . . . . ?
C69 C64 C51 C50 -93.9(5) . . . . ?
C69 C64 C65 C66 0.8(5) . . . . ?
C69 C64 C65 C73 -177.5(4) . . . . ?
C69 C68 C67 C66 0.2(8) . . . . ?
C42 C35 C36 C37 179.2(4) . . . . ?
C31 C23 C24 C25 -178.2(4) . . . . ?
C24 C23 C31 C32 82.4(5) . . . . ?
C24 C23 C31 C33 -41.5(5) . . . . ?
C24 C25 C26 C27 1.4(7) . . . . ?
C66 C65 C73 C74 60.3(6) . . . . ?
C66 C65 C73 C75 -63.2(5) . . . . ?
C73 C65 C66 C67 177.5(4) . . . . ?
C58 C57 C56 C55 -178.4(5) . . . . ?
C84 C77 C78 C79 179.8(4) . . . . ?
B2 N4 C48 C47 1.0(5) . . . . ?
B2 N4 C48 C49 179.9(3) . . . . ?
B2 N4 C51 C64 0.5(6) . . . . ?
B2 N4 C51 C50 -175.0(4) . . . . ?
B2 N3 C46 C47 4.4(5) . . . . ?
B2 N3 C46 C45 -175.3(3) . . . . ?
B2 N3 C43 C44 174.2(4) . . . . ?
B2 N3 C43 C52 -8.7(6) . . . . ?
C40 C39 C38 C37 -177.0(4) . . . . ?
C82 C81 C80 C79 -177.2(4) . . . . ?
B1 N2 C9 C8 -173.0(4) . . . . ?
B1 N2 C9 C22 5.5(6) . . . . ?
B1 N2 C6 C5 -1.5(5) . . . . ?
B1 N2 C6 C7 177.8(3) . . . . ?
B1 N1 C4 C5 3.8(5) . . . . ?
B1 N1 C4 C3 -175.7(3) . . . . ?
B1 N1 C1 C10 -7.4(6) . . . . ?
B1 N1 C1 C2 174.3(4) . . . . ?
C28 C27 C26 C25 -179.0(4) . . . . ?
C61 C53 C54 C55 178.7(5) . . . . ?
C16 C15 C14 C13 -178.1(4) . . . . ?
C19 C11 C12 C13 -178.2(4) . . . . ?
C26 C27 C28 C29 -48.5(6) . . . . ?
C26 C27 C28 C30 78.0(5) . . . . ?
C70 C69 C68 C67 -178.2(5) . . . . ?
C68 C69 C70 C71 -53.0(6) . . . . ?
C68 C69 C70 C72 73.0(6) . . . . ?
C12 C11 C19 C20 -66.7(5) . . . . ?
C12 C11 C19 C21 58.4(5) . . . . ?
C56 C57 C58 C59 -41.5(6) . . . . ?
C56 C57 C58 C60 83.1(6) . . . . ?
C14 C15 C16 C17 57.4(11) . . . . ?
C14 C15 C16 C18 -68.3(10) . . . . ?
C14 C15 C16 C17A 86.0(6) . . . . ?
C14 C15 C16 C18A -38.6(7) . . . . ?
C89 O2 C92 C91 -13(3) . . . . ?
C54 C53 C61 C62 -81.4(5) . . . . ?
C54 C53 C61 C63 43.1(6) . . . . ?
C92 O2 C89 C90 21(3) . . . . ?
C92 C91 C90 C89 14(3) . . . . ?
C88 O1 C85 C86 -22.9(6) . . . . ?
C85 O1 C88 C87 29.8(6) . . . . ?
C85 C86 C87 C88 11.4(8) . . . . ?
C83 C79 C80 C81 178.3(4) . . . . ?
C41 C37 C38 C39 179.2(4) . . . . ?
C113 C114 C115 C116 0.0 . . . . ?
C114 C113 C112 C111 0.0 . . . . ?
C114 C115 C116 C111 0.0 . . . . ?
C115 C116 C111 C112 0.0 . . . . ?
C116 C111 C112 C113 0.0 . . . . ?
C112 C113 C114 C115 0.0 . . . . ?
C110 C105 C106 C107 0.0 . . . . ?
C105 C110 C109 C108 0.0 . . . . ?
C105 C106 C107 C108 0.0 . . . . ?
C106 C107 C108 C109 0.0 . . . . ?
C107 C108 C109 C110 0.0 . . . . ?
C109 C110 C105 C106 0.0 . . . . ?
C95 C94 C93 C98 0.0 . . . . ?
C94 C95 C96 C97 0.0 . . . . ?
C94 C93 C98 C97 0.0 . . . . ?
C93 C98 C97 C96 0.0 . . . . ?
C98 C97 C96 C95 0.0 . . . . ?
C96 C95 C94 C93 0.0 . . . . ?
C118 C119 C120 C121 0.0 . . . . ?
C119 C118 C117 C122 0.0 . . . . ?
C119 C120 C121 C122 0.0 . . . . ?
C120 C121 C122 C117 0.0 . . . . ?
C121 C122 C117 C118 0.0 . . . . ?
C117 C118 C119 C120 0.0 . . . . ?
C100 C99 C104 C103 0.0 . . . . ?
C99 C100 C101 C102 0.0 . . . . ?
C99 C104 C103 C102 0.0 . . . . ?
C104 C103 C102 C101 0.0 . . . . ?
C103 C102 C101 C100 0.0 . . . . ?
C101 C100 C99 C104 0.0 . . . . ?
C89A O2 C92A C91A 24.6(17) . . . . ?
C90A C91A C92A O2 -12.0(16) . . . . ?
C92A O2 C89A C90A -27.9(16) . . . . ?
C92A C91A C90A C89A -4.3(15) . . . . ?
C125 C124 C126 C127 0.0 . . . . ?
C124 C125 C123 C128 0.0 . . . . ?
C124 C126 C127 C128 0.0 . . . . ?
C126 C127 C128 C123 0.0 . . . . ?
C127 C128 C123 C125 0.0 . . . . ?
C123 C125 C124 C126 0.0 . . . . ?
C129 C130 C131 C132 0.0 . . . . ?
C130 C129 C134 C133 0.0 . . . . ?
C130 C131 C132 C133 0.0 . . . . ?
C131 C132 C133 C134 0.0 . . . . ?
C132 C133 C134 C129 0.0 . . . . ?
C134 C129 C130 C131 0.0 . . . . ?
