#------------------------------------------------------------------------------
#$Date: 2020-08-06 16:54:22 +0300 (Thu, 06 Aug 2020) $
#$Revision: 254959 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/48/7704802.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_7704802
loop_
_publ_author_name
'Coletta, Marco'
'Sanz, Sergio'
'Brechin, Euan K.'
'Dalgarno, Scott J.'
_publ_section_title
;
 With complements of the ligands: an unusual S-shaped
 [Mn₇]₂ assembly from tethered calixarenes.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9882
_journal_page_last               9887
_journal_paper_doi               10.1039/d0dt01766c
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety
'C155 H192 Mn7 N5 O22, 2(C3 H7 N O), 1[C12H28N4O4]'
_chemical_formula_sum            'C322 H412 Mn14 N14 O48'
_chemical_formula_weight         6015.79
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-05-15
_audit_creation_method
;
Olex2 1.3
(compiled 2020.01.31 svn.r88ba2a32 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-05-15 deposited with the CCDC.	2020-06-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.498(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   59.816(8)
_cell_length_b                   18.706(2)
_cell_length_c                   30.329(4)
_cell_measurement_reflns_used    2623
_cell_measurement_temperature    100(5)
_cell_measurement_theta_max      15.84
_cell_measurement_theta_min      2.23
_cell_volume                     32855(7)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1609
_diffrn_reflns_av_unetI/netI     0.1430
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            59504
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        19.026
_diffrn_reflns_theta_max         19.026
_diffrn_reflns_theta_min         0.703
_diffrn_source_current           35.0
_diffrn_source_power             1.75
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.585
_exptl_absorpt_correction_T_max  0.7445
_exptl_absorpt_correction_T_min  0.6030
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0808 before and 0.0702 after correction.
The Ratio of minimum to maximum transmission is 0.8099.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_description       block
_exptl_crystal_F_000             12704
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.074
_refine_diff_density_min         -0.909
_refine_diff_density_rms         0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1296
_refine_ls_number_reflns         13262
_refine_ls_number_restraints     176
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1661
_refine_ls_R_factor_gt           0.0919
_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)+(0.1980P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2566
_refine_ls_wR_factor_ref         0.3161
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7298
_reflns_number_total             13262
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01766c2.cif
_cod_data_source_block           Mn14BisCalix
_cod_depositor_comments          'Adding full bibliography for 7704802.cif.'
_cod_original_cell_volume        32856(7)
_cod_database_code               7704802
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C79A-C77 = C80-C77 = C80A-C77 = C78-C77 = C78A-C77 = C79-C77
 1.54 with sigma of 0.02
 C81-C83A = C84-C81 = C84A-C81 = C82-C81 = C82A-C81 = C83-C81
 1.54 with sigma of 0.02
 C85-C86 = C87-C85 = C88-C85
 1.54 with sigma of 0.02
 C76-C73 = C74-C73 = C75-C73
 1.54 with sigma of 0.02
 O18-C145 = O18-C1A
 1.2 with sigma of 0.02
 N3-C145 = N3-C1A = N3-C146 = N3-C1C = N3-C147 = N3-C1B
 1.45 with sigma of 0.02
 N5-C151 = N5-C153 = N5-C152
 1.45 with sigma of 0.02
 N5-C153 = N5-C151 = N5-C152
 1.45 with sigma of 0.02
 O19-C148
 1.2 with sigma of 0.02
 N4-C149 = N4-C150 = N4-C148
 1.45 with sigma of 0.02
 C30-C29 = C31-C29 = C32-C29
 1.54 with sigma of 0.02
 C36-C33 = C35-C33 = C34-C33
 1.54 with sigma of 0.02
 C38-C37 = C38A-C37 = C39-C37 = C39A-C37 = C40A-C37 = C40-C37
 1.54 with sigma of 0.02
 C42-C41 = C44-C41 = C43-C41
 1.54 with sigma of 0.02
 O22-C155 = O21-C154
 1.45 with sigma of 0.02
 C118-C117 = C119-C117 = C120-C117
 1.54 with sigma of 0.02
 C124-C121 = C121-C122 = C121-C123
 1.54 with sigma of 0.02
 C128-C125 = C126-C125 = C127-C125
 1.54 with sigma of 0.02
 C140-C139 = C141-C140 = C142-C141 = C142-C143 = C143-C144
 1.54 with sigma of 0.02
 N2-C140 = N2-C144
 1.4 with sigma of 0.02
 O17-C139
 1.2 with sigma of 0.02
 O16-C133
 1.2 with sigma of 0.02
 N1-C138 = N1-C134
 1.4 with sigma of 0.02
 C133-C134 = C135-C134 = C135-C136 = C137-C136 = C137-C138
 1.54 with sigma of 0.02
 N01E-C05B = N01E-C04R = N01E-C050
 1.45 with sigma of 0.02
 O044-C050
 1.2 with sigma of 0.02
 O01O-C04Y
 1.2 with sigma of 0.02
 N01H-C055 = N01H-C04U = N01H-C04Y
 1.45 with sigma of 0.02
 C1G-C129 = C130-C129 = C129-C1H = C129-C131 = C129-C1I = C129-C132
 1.54 with sigma of 0.02
 C12C-C125 = C12B-C125 = C12A-C125
 1.54 with sigma of 0.02
 C79A-C80A
 2.54 with sigma of 0.04
 C80A-C78A
 2.54 with sigma of 0.04
 C78A-C79A
 2.54 with sigma of 0.04
 C80-C78
 2.54 with sigma of 0.04
 C78-C79
 2.54 with sigma of 0.04
 C79-C80
 2.54 with sigma of 0.04
 C83A-C84A
 2.54 with sigma of 0.04
 C84A-C82A
 2.54 with sigma of 0.04
 C82A-C83A
 2.54 with sigma of 0.04
 C84-C82
 2.54 with sigma of 0.04
 C82-C83
 2.54 with sigma of 0.04
 C83-C84
 2.54 with sigma of 0.04
 C87-C88
 2.54 with sigma of 0.04
 C88-C86
 2.54 with sigma of 0.04
 C86-C87
 2.54 with sigma of 0.04
 C76-C74
 2.54 with sigma of 0.04
 C74-C75
 2.54 with sigma of 0.04
 C75-C76
 2.54 with sigma of 0.04
 C145-C147
 2.54 with sigma of 0.04
 C147-C146
 2.54 with sigma of 0.04
 C146-C145
 2.54 with sigma of 0.04
 C1A-C1B
 2.54 with sigma of 0.04
 C1B-C1C
 2.54 with sigma of 0.04
 C1C-C1A
 2.54 with sigma of 0.04
 C152-C153
 2.54 with sigma of 0.04
 C153-C151
 2.54 with sigma of 0.04
 C151-C152
 2.54 with sigma of 0.04
 C149-C148
 2.54 with sigma of 0.04
 C148-C150
 2.54 with sigma of 0.04
 C150-C149
 2.54 with sigma of 0.04
 C31-C32
 2.54 with sigma of 0.04
 C32-C30
 2.54 with sigma of 0.04
 C30-C31
 2.54 with sigma of 0.04
 C34-C35
 2.54 with sigma of 0.04
 C35-C36
 2.54 with sigma of 0.04
 C36-C34
 2.54 with sigma of 0.04
 C39-C40
 2.54 with sigma of 0.04
 C40-C38
 2.54 with sigma of 0.04
 C38-C39
 2.54 with sigma of 0.04
 C38A-C39A
 2.54 with sigma of 0.04
 C39A-C40A
 2.54 with sigma of 0.04
 C40A-C38A
 2.54 with sigma of 0.04
 C44-C42
 2.54 with sigma of 0.04
 C42-C43
 2.54 with sigma of 0.04
 C43-C44
 2.54 with sigma of 0.04
 C120-C118
 2.54 with sigma of 0.04
 C118-C119
 2.54 with sigma of 0.04
 C119-C120
 2.54 with sigma of 0.04
 C123-C122
 2.54 with sigma of 0.04
 C122-C124
 2.54 with sigma of 0.04
 C124-C123
 2.54 with sigma of 0.04
 C05B-C04R
 2.54 with sigma of 0.04
 C04R-C050
 2.54 with sigma of 0.04
 C050-C05B
 2.54 with sigma of 0.04
 C055-C04U
 2.54 with sigma of 0.04
 C04U-C04Y
 2.54 with sigma of 0.04
 C04Y-C055
 2.54 with sigma of 0.04
 C130-C131
 2.54 with sigma of 0.04
 C131-C132
 2.54 with sigma of 0.04
 C132-C130
 2.54 with sigma of 0.04
 C1H-C1I
 2.54 with sigma of 0.04
 C1I-C1G
 2.54 with sigma of 0.04
 C1G-C1H
 2.54 with sigma of 0.04
 C126-C128
 2.54 with sigma of 0.04
 C12C-C12A
 2.54 with sigma of 0.04
 C128-C127
 2.54 with sigma of 0.04
 C12B-C12A
 2.54 with sigma of 0.04
 C127-C126
 2.54 with sigma of 0.04
 C12B-C12C
 2.54 with sigma of 0.04
 C3-C2 \\sim C1-C6 \\sim C5-C4
 with sigma of 0.02
 C9-C10 \\sim C11-C12 \\sim C13-C8
 with sigma of 0.02
 C16-C17 \\sim C18-C19 \\sim C20-C15
 with sigma of 0.02
 C22-C23 \\sim C24-C25 \\sim C26-C27
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C80) = Uanis(C79A) = Uanis(C79) = Uanis(C78A) = Uanis(C78) = Uanis(C80A)
= Uanis(C77)
Uanis(C84A) = Uanis(C84) = Uanis(C83A) = Uanis(C83) = Uanis(C82A) = Uanis(C82)
= Uanis(C81)
Uanis(O18) = Uanis(C1A) = Uanis(C145) = Uanis(N3) = Uanis(C147) = Uanis(C1C) =
Uanis(C146) = Uanis(C1B)
Uanis(C152) = Uanis(N5) = Uanis(C151) = Uanis(O20) = Uanis(C153)
Uanis(O19) = Uanis(C148) = Uanis(N4) = Uanis(C150) = Uanis(C149)
Uanis(C39A) = Uanis(C39) = Uanis(C40) = Uanis(C40A) = Uanis(C37) = Uanis(C38A)
= Uanis(C38)
Uanis(N01E) = Uanis(C04R) = Uanis(C05B) = Uanis(C050) = Uanis(O044)
Uanis(O01O) = Uanis(C04Y) = Uanis(N01H) = Uanis(C055) = Uanis(C04U)
Uanis(C130) = Uanis(C1G) = Uanis(C132) = Uanis(C129) = Uanis(C1H) = Uanis(C131)
= Uanis(C1I)
Uanis(C46) = Uanis(C48) = Uanis(C47) = Uanis(C49) = Uanis(C50) = Uanis(C51)
Uanis(C58) = Uanis(C53) = Uanis(C54) = Uanis(C55) = Uanis(C56) = Uanis(C57)
Uanis(C65) = Uanis(C60) = Uanis(C61) = Uanis(C62) = Uanis(C63) = Uanis(C64)
Uanis(C45) = Uanis(C28)
Uanis(C1) = Uanis(C6) = Uanis(C5) = Uanis(C2) = Uanis(C4) = Uanis(C3)
Uanis(C10) = Uanis(C13) = Uanis(C8) = Uanis(C9) = Uanis(C12) = Uanis(C11) =
Uanis(O2)
Uanis(N2) = Uanis(C144) = Uanis(C140) = Uanis(C143) = Uanis(C142) = Uanis(C141)
Uanis(C114) = Uanis(C113) = Uanis(C110) = Uanis(C112) = Uanis(C111) =
Uanis(C116) = Uanis(C115) = Uanis(C109)
Uanis(O22) = Uanis(C155)
Uanis(C89) = Uanis(C92) = Uanis(C93) = Uanis(C91) = Uanis(C90) = Uanis(C94)
Uanis(C125) = Uanis(C127) = Uanis(C128) = Uanis(C126) = Uanis(C12A) =
Uanis(C12B) = Uanis(C12C)
Uanis(C108) = Uanis(C107) = Uanis(C105) = Uanis(C106) = Uanis(C103) =
Uanis(C104)
Uanis(C15) = Uanis(C16) = Uanis(C17) = Uanis(C18) = Uanis(C19) = Uanis(C20)
Uanis(C22) = Uanis(C23) = Uanis(C24) = Uanis(C25) = Uanis(C27) = Uanis(C26)
4. Others
 Fixed Sof: C38(0.9) H38A(0.9) H38B(0.9) H38C(0.9) C39(0.9) H39A(0.9)
 H39B(0.9) H39C(0.9) C40(0.9) H40A(0.9) H40B(0.9) H40C(0.9) C78(0.8) H78A(0.8)
 H78B(0.8) H78C(0.8) C79(0.8) H79A(0.8) H79B(0.8) H79C(0.8) C80(0.8) H80A(0.8)
 H80B(0.8) H80C(0.8) C82(0.85) H82A(0.85) H82B(0.85) H82C(0.85) C83(0.85)
 H83A(0.85) H83B(0.85) H83C(0.85) C84(0.85) H84A(0.85) H84B(0.85) H84C(0.85)
 C126(0.75) H12M(0.75) H12N(0.75) H12O(0.75) C127(0.75) H12P(0.75) H12Q(0.75)
 H12R(0.75) C128(0.75) H12S(0.75) H12T(0.75) H12U(0.75) C130(0.7) H13E(0.7)
 H13F(0.7) H13G(0.7) C131(0.7) H13H(0.7) H13I(0.7) H13J(0.7) C132(0.7)
 H13K(0.7) H13L(0.7) H13M(0.7) C145(0.75) H145(0.75) C146(0.75) H14F(0.75)
 H14G(0.75) H14H(0.75) C147(0.75) H14I(0.75) H14J(0.75) H14K(0.75) C1A(0.25)
 H1A(0.25) C1B(0.25) H1BA(0.25) H1BB(0.25) H1BC(0.25) C1C(0.25) H1CA(0.25)
 H1CB(0.25) H1CC(0.25) C1G(0.3) H1GA(0.3) H1GB(0.3) H1GC(0.3) C1H(0.3)
 H1HA(0.3) H1HB(0.3) H1HC(0.3) C1I(0.3) H1IA(0.3) H1IB(0.3) H1IC(0.3)
 C12A(0.25) H12V(0.25) H12W(0.25) H12X(0.25) C12B(0.25) H12Y(0.25) H(0.25)
 HA(0.25) C12C(0.25) H12Z(0.25) HB(0.25) HC(0.25) C38A(0.1) H38D(0.1) H38E(0.1)
 H38F(0.1) C39A(0.1) H39D(0.1) H39E(0.1) H39F(0.1) C40A(0.1) H40D(0.1)
 H40E(0.1) H40F(0.1) C78A(0.2) H78D(0.2) H78E(0.2) H78F(0.2) C79A(0.2)
 H79D(0.2) H79E(0.2) H79F(0.2) C80A(0.2) H80D(0.2) H80E(0.2) H80F(0.2)
 C82A(0.15) H82D(0.15) H82E(0.15) H82F(0.15) C83A(0.15) H83D(0.15) H83E(0.15)
 H83F(0.15) C84A(0.15) H84D(0.15) H84E(0.15) H84F(0.15)
5.a Ternary CH refined with riding coordinates:
 C28(H28), C45(H45), C116(H116)
5.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C14(H14A,H14B), C21(H21A,H21B), C52(H52A,H52B), C59(H59A,H59B),
 C66(H66A,H66B), C95(H95A,H95B), C102(H10A,H10B), C109(H10C,H10D), C133(H13A,
 H13B), C139(H13C,H13D)
5.c Me refined with riding coordinates:
 C04U(H04A,H04B,H04C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,
 H36C), C055(H05A,H05B,H05C), C149(H14C,H14D,H14E), C150(H15A,H15B,H15C),
 C152(H15D,H15E,H15F), C153(H15G,H15H,H15I), C38(H38A,H38B,H38C), C39(H39A,H39B,
 H39C), C40(H40A,H40B,H40C), C78(H78A,H78B,H78C), C79(H79A,H79B,H79C), C80(H80A,
 H80B,H80C), C82(H82A,H82B,H82C), C83(H83A,H83B,H83C), C84(H84A,H84B,H84C),
 C126(H12M,H12N,H12O), C127(H12P,H12Q,H12R), C128(H12S,H12T,H12U), C130(H13E,
 H13F,H13G), C131(H13H,H13I,H13J), C132(H13K,H13L,H13M), C146(H14F,H14G,H14H),
 C147(H14I,H14J,H14K), C1B(H1BA,H1BB,H1BC), C1C(H1CA,H1CB,H1CC), C1G(H1GA,H1GB,
 H1GC), C1H(H1HA,H1HB,H1HC), C1I(H1IA,H1IB,H1IC), C12A(H12V,H12W,H12X),
 C12B(H12Y,H,HA), C12C(H12Z,HB,HC), C38A(H38D,H38E,H38F), C39A(H39D,H39E,H39F),
 C40A(H40D,H40E,H40F), C78A(H78D,H78E,H78F), C79A(H79D,H79E,H79F), C80A(H80D,
 H80E,H80F), C82A(H82D,H82E,H82F), C83A(H83D,H83E,H83F), C84A(H84D,H84E,H84F),
 C04R(H04D,H04E,H04F), C05B(H05D,H05E,H05F)
5.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C04Y(H04Y), C9(H9), C11(H11), C16(H16), C18(H18), C23(H23),
 C25(H25), C47(H47), C49(H49), C54(H54), C56(H56), C61(H61), C63(H63), C68(H68),
  C70(H70), C90(H90), C92(H92), C97(H97), C99(H99), C104(H104), C106(H106),
 C111(H111), C113(H113), C135(H135), C136(H136), C137(H137), C138(H138),
 C141(H141), C142(H142), C143(H143), C144(H144), C148(H148), C151(H151),
 C145(H145), C1A(H1A), C050(H050)
5.e Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C42(H42A,H42B,
 H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C74(H74A,H74B,H74C), C75(H75A,
 H75B,H75C), C76(H76A,H76B,H76C), C86(H86A,H86B,H86C), C87(H87A,H87B,H87C),
 C88(H88A,H88B,H88C), C118(H11A,H11B,H11C), C119(H11D,H11E,H11F), C120(H12A,
 H12B,H12C), C122(H12D,H12E,H12F), C123(H12G,H12H,H12I), C124(H12J,H12K,H12L),
 C154(H15J,H15K,H15L), C155(H15M,H15N,H15O)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.32017(4) 0.35805(12) 0.39513(8) 0.0370(7) Uani 1 1 d . . . . .
Mn2 Mn 0.40096(4) 0.37720(11) 0.34673(8) 0.0328(7) Uani 1 1 d . . . . .
Mn3 Mn 0.44013(4) 0.14698(11) 0.45654(8) 0.0339(7) Uani 1 1 d . . . . .
Mn4 Mn 0.37713(4) 0.39987(12) 0.43605(8) 0.0389(7) Uani 1 1 d . . . . .
Mn5 Mn 0.35247(4) 0.27016(12) 0.33721(8) 0.0395(7) Uani 1 1 d . . . . .
Mn6 Mn 0.42640(4) 0.30716(12) 0.44012(8) 0.0368(7) Uani 1 1 d . . . . .
Mn7 Mn 0.40895(4) 0.21441(12) 0.37002(8) 0.0368(7) Uani 1 1 d . . . . .
O1 O 0.33503(15) 0.4499(5) 0.4009(3) 0.036(3) Uani 1 1 d . . . . .
O01O O 0.2283(2) 0.6037(8) 0.3948(5) 0.099(3) Uani 1 1 d D . . . .
O2 O 0.31975(16) 0.3609(5) 0.4572(3) 0.0468(17) Uani 1 1 d . . . . .
O3 O 0.30380(16) 0.2690(5) 0.3892(3) 0.047(3) Uani 1 1 d . . . . .
O4 O 0.31923(16) 0.3551(5) 0.3316(3) 0.042(3) Uani 1 1 d . . . . .
O5 O 0.37034(14) 0.3509(5) 0.3112(3) 0.032(3) Uani 1 1 d . . . . .
O6 O 0.41375(15) 0.2993(5) 0.3196(3) 0.035(3) Uani 1 1 d . . . . .
O7 O 0.43056(14) 0.3940(5) 0.3892(3) 0.031(3) Uani 1 1 d . . . . .
O8 O 0.38692(14) 0.4462(5) 0.3796(3) 0.031(3) Uani 1 1 d . . . . .
O9 O 0.45010(14) 0.0676(5) 0.4277(3) 0.030(2) Uani 1 1 d . . . . .
O10 O 0.40864(15) 0.1313(5) 0.4196(3) 0.029(2) Uani 1 1 d . . . . .
O11 O 0.42716(15) 0.2209(4) 0.4895(3) 0.035(3) Uani 1 1 d . . . . .
O12 O 0.46990(14) 0.1602(5) 0.4977(3) 0.031(2) Uani 1 1 d . . . . .
O13 O 0.35318(14) 0.3159(5) 0.4032(3) 0.040(3) Uani 1 1 d . . . . .
O14 O 0.39833(14) 0.2942(5) 0.3964(3) 0.031(3) Uani 1 1 d . . . . .
O15 O 0.43824(14) 0.2324(5) 0.4102(3) 0.034(3) Uani 1 1 d . . . . .
O16 O 0.41164(16) 0.3747(5) 0.4730(3) 0.037(3) Uani 1 1 d D . . . .
O17 O 0.37848(15) 0.1918(5) 0.3352(3) 0.037(3) Uani 1 1 d D . . . .
O18 O 0.40707(17) 0.4586(6) 0.2971(4) 0.051(2) Uani 1 1 d D . . . .
O19 O 0.38107(17) 0.5035(6) 0.4710(3) 0.0523(19) Uani 1 1 d D . . . .
O20 O 0.33382(19) 0.2373(6) 0.2690(4) 0.067(2) Uani 1 1 d . . . . .
O21 O 0.36410(16) 0.3626(5) 0.4939(3) 0.040(3) Uani 1 1 d D . . . .
O22 O 0.33283(17) 0.1877(5) 0.3648(4) 0.051(3) Uani 1 1 d D . . . .
N1 N 0.4554(2) 0.3526(7) 0.4803(5) 0.046(4) Uani 1 1 d D . . . .
N01H N 0.2422(3) 0.5073(9) 0.3637(5) 0.099(3) Uani 1 1 d D . . . .
N2 N 0.4178(2) 0.1493(8) 0.3244(5) 0.072(2) Uani 1 1 d D . . . .
N3 N 0.4124(2) 0.5322(6) 0.2395(4) 0.051(2) Uani 1 1 d D . . . .
N4 N 0.3730(2) 0.6192(6) 0.4831(4) 0.0523(19) Uani 1 1 d D . . . .
N5 N 0.3119(2) 0.2452(6) 0.1962(4) 0.067(2) Uani 1 1 d D . . . .
C1 C 0.3166(2) 0.5421(8) 0.3492(5) 0.0386(18) Uani 1 1 d D . . . .
C2 C 0.3051(2) 0.6070(8) 0.3437(5) 0.0386(18) Uani 1 1 d D . . . .
H2 H 0.3015 0.6285 0.3152 0.046 Uiso 1 1 calc R U . . .
C3 C 0.2985(2) 0.6414(8) 0.3795(5) 0.0386(18) Uani 1 1 d D . . . .
C4 C 0.3044(2) 0.6103(7) 0.4218(5) 0.0386(18) Uani 1 1 d D . . . .
H4 H 0.3006 0.6331 0.4462 0.046 Uiso 1 1 calc R U . . .
C04U C 0.2601(3) 0.4537(10) 0.3684(7) 0.099(3) Uani 1 1 d D . . . .
H04A H 0.2570 0.4241 0.3417 0.148 Uiso 1 1 calc R U . . .
H04B H 0.2748 0.4769 0.3719 0.148 Uiso 1 1 calc R U . . .
H04C H 0.2605 0.4247 0.3947 0.148 Uiso 1 1 calc R U . . .
C04Y C 0.2423(4) 0.5576(10) 0.3975(7) 0.099(3) Uani 1 1 d D . . . .
H04Y H 0.2541 0.5551 0.4240 0.118 Uiso 1 1 calc R U . . .
C5 C 0.3161(2) 0.5440(7) 0.4287(5) 0.0386(18) Uani 1 1 d D . . . .
C6 C 0.3223(2) 0.5123(8) 0.3931(5) 0.0386(18) Uani 1 1 d D . . . .
C7 C 0.3217(2) 0.5146(8) 0.4763(5) 0.039(4) Uani 1 1 d . . . . .
H7A H 0.3233 0.5539 0.4978 0.047 Uiso 1 1 calc R U . . .
H7B H 0.3363 0.4895 0.4823 0.047 Uiso 1 1 calc R U . . .
C8 C 0.3024(2) 0.4621(8) 0.4838(5) 0.0468(17) Uani 1 1 d D . . . .
C9 C 0.2843(2) 0.4908(8) 0.5001(5) 0.0468(17) Uani 1 1 d D . . . .
H9 H 0.2845 0.5386 0.5086 0.056 Uiso 1 1 calc R U . . .
C10 C 0.2657(2) 0.4461(8) 0.5032(5) 0.0468(17) Uani 1 1 d D . . . .
C11 C 0.2659(2) 0.3761(9) 0.4917(5) 0.0468(17) Uani 1 1 d D . . . .
H11 H 0.2536 0.3475 0.4942 0.056 Uiso 1 1 calc R U . . .
C12 C 0.2838(2) 0.3448(9) 0.4761(5) 0.0468(17) Uani 1 1 d D . . . .
C13 C 0.3021(3) 0.3892(8) 0.4724(5) 0.0468(17) Uani 1 1 d D . . . .
C14 C 0.2820(3) 0.2691(8) 0.4632(5) 0.046(5) Uani 1 1 d . . . . .
H14A H 0.2739 0.2435 0.4825 0.055 Uiso 1 1 calc R U . . .
H14B H 0.2973 0.2489 0.4680 0.055 Uiso 1 1 calc R U . . .
C15 C 0.2688(3) 0.2598(8) 0.4128(6) 0.0452(19) Uani 1 1 d D . . . .
C16 C 0.2448(2) 0.2551(8) 0.4019(5) 0.0452(19) Uani 1 1 d D . . . .
H16 H 0.2371 0.2527 0.4250 0.054 Uiso 1 1 calc R U . . .
C17 C 0.2325(2) 0.2541(8) 0.3567(5) 0.0452(19) Uani 1 1 d D . . . .
C18 C 0.2442(2) 0.2551(8) 0.3229(6) 0.0452(19) Uani 1 1 d D . . . .
H18 H 0.2358 0.2526 0.2927 0.054 Uiso 1 1 calc R U . . .
C19 C 0.2682(2) 0.2597(8) 0.3323(6) 0.0452(19) Uani 1 1 d D . . . .
C20 C 0.2801(3) 0.2637(8) 0.3780(5) 0.0452(19) Uani 1 1 d D . . . .
C21 C 0.2795(2) 0.2663(8) 0.2956(5) 0.042(4) Uani 1 1 d . . . . .
H21A H 0.2711 0.2382 0.2699 0.051 Uiso 1 1 calc R U . . .
H21B H 0.2949 0.2464 0.3055 0.051 Uiso 1 1 calc R U . . .
C22 C 0.2812(2) 0.3417(8) 0.2802(5) 0.0413(19) Uani 1 1 d D . . . .
C23 C 0.2636(2) 0.3732(8) 0.2468(5) 0.0413(19) Uani 1 1 d D . . . .
H23 H 0.2513 0.3445 0.2324 0.050 Uiso 1 1 calc R U . . .
C24 C 0.2633(2) 0.4424(8) 0.2339(5) 0.0413(19) Uani 1 1 d D . . . .
C25 C 0.2828(2) 0.4840(8) 0.2538(5) 0.0413(19) Uani 1 1 d D . . . .
H25 H 0.2831 0.5314 0.2447 0.050 Uiso 1 1 calc R U . . .
C26 C 0.3020(3) 0.4573(8) 0.2868(5) 0.0413(19) Uani 1 1 d D . . . .
C27 C 0.3011(3) 0.3853(8) 0.2992(5) 0.0413(19) Uani 1 1 d D . . . .
C28 C 0.3215(2) 0.5089(8) 0.3077(5) 0.033(3) Uani 1 1 d . . . . .
H28 H 0.3197 0.5482 0.2857 0.039 Uiso 1 1 calc R U . . .
C29 C 0.2858(3) 0.7170(9) 0.3697(5) 0.064(6) Uani 1 1 d D . . . .
C30 C 0.2801(4) 0.7456(11) 0.4132(6) 0.103(8) Uani 1 1 d D . . . .
H30A H 0.2675 0.7189 0.4191 0.154 Uiso 1 1 calc R U . . .
H30B H 0.2759 0.7952 0.4091 0.154 Uiso 1 1 calc R U . . .
H30C H 0.2934 0.7407 0.4384 0.154 Uiso 1 1 calc R U . . .
C31 C 0.2636(3) 0.7065(9) 0.3309(6) 0.085(7) Uani 1 1 d D . . . .
H31A H 0.2678 0.6894 0.3041 0.128 Uiso 1 1 calc R U . . .
H31B H 0.2557 0.7514 0.3243 0.128 Uiso 1 1 calc R U . . .
H31C H 0.2538 0.6724 0.3402 0.128 Uiso 1 1 calc R U . . .
C32 C 0.3023(3) 0.7711(9) 0.3542(7) 0.082(7) Uani 1 1 d D . . . .
H32A H 0.3170 0.7715 0.3762 0.124 Uiso 1 1 calc R U . . .
H32B H 0.2957 0.8181 0.3517 0.124 Uiso 1 1 calc R U . . .
H32C H 0.3045 0.7566 0.3251 0.124 Uiso 1 1 calc R U . . .
C33 C 0.2447(3) 0.4756(9) 0.5203(6) 0.073(6) Uani 1 1 d D . . . .
C34 C 0.2433(3) 0.4352(9) 0.5629(6) 0.068(6) Uani 1 1 d D . . . .
H34A H 0.2421 0.3849 0.5564 0.102 Uiso 1 1 calc R U . . .
H34B H 0.2570 0.4442 0.5866 0.102 Uiso 1 1 calc R U . . .
H34C H 0.2300 0.4509 0.5725 0.102 Uiso 1 1 calc R U . . .
C35 C 0.2215(3) 0.4628(11) 0.4832(6) 0.097(7) Uani 1 1 d D . . . .
H35A H 0.2219 0.4879 0.4558 0.145 Uiso 1 1 calc R U . . .
H35B H 0.2196 0.4126 0.4769 0.145 Uiso 1 1 calc R U . . .
H35C H 0.2088 0.4800 0.4943 0.145 Uiso 1 1 calc R U . . .
C36 C 0.2467(3) 0.5564(8) 0.5304(6) 0.069(6) Uani 1 1 d D . . . .
H36A H 0.2476 0.5819 0.5034 0.104 Uiso 1 1 calc R U . . .
H36B H 0.2334 0.5722 0.5401 0.104 Uiso 1 1 calc R U . . .
H36C H 0.2604 0.5655 0.5542 0.104 Uiso 1 1 calc R U . . .
C37 C 0.2049(3) 0.2457(9) 0.3425(6) 0.082(4) Uani 1 1 d D . . . .
C41 C 0.2430(2) 0.4740(9) 0.1962(6) 0.059(5) Uani 1 1 d D . . . .
C42 C 0.2450(3) 0.5549(8) 0.1901(6) 0.068(6) Uani 1 1 d D . . . .
H42A H 0.2462 0.5784 0.2187 0.102 Uiso 1 1 calc R U . . .
H42B H 0.2315 0.5720 0.1682 0.102 Uiso 1 1 calc R U . . .
H42C H 0.2585 0.5651 0.1795 0.102 Uiso 1 1 calc R U . . .
C43 C 0.2196(2) 0.4569(11) 0.2084(7) 0.108(9) Uani 1 1 d D . . . .
H43A H 0.2172 0.4061 0.2080 0.162 Uiso 1 1 calc R U . . .
H43B H 0.2071 0.4791 0.1866 0.162 Uiso 1 1 calc R U . . .
H43C H 0.2201 0.4750 0.2383 0.162 Uiso 1 1 calc R U . . .
C44 C 0.2435(3) 0.4363(9) 0.1513(6) 0.080(7) Uani 1 1 d D . . . .
H44A H 0.2573 0.4499 0.1425 0.120 Uiso 1 1 calc R U . . .
H44B H 0.2302 0.4500 0.1278 0.120 Uiso 1 1 calc R U . . .
H44C H 0.2435 0.3854 0.1555 0.120 Uiso 1 1 calc R U . . .
C45 C 0.3463(2) 0.4811(8) 0.3121(5) 0.033(3) Uani 1 1 d . . . . .
H45 H 0.3488 0.4415 0.3339 0.039 Uiso 1 1 calc R U . . .
C46 C 0.3502(2) 0.4517(8) 0.2681(5) 0.0359(18) Uani 1 1 d . . . . .
C47 C 0.3427(2) 0.4835(8) 0.2265(5) 0.0359(18) Uani 1 1 d . . . . .
H47 H 0.3343 0.5257 0.2251 0.043 Uiso 1 1 calc R U . . .
C48 C 0.3466(2) 0.4584(8) 0.1870(5) 0.0359(18) Uani 1 1 d . . . . .
C49 C 0.3599(2) 0.3943(8) 0.1901(5) 0.0359(18) Uani 1 1 d . . . . .
H49 H 0.3634 0.3766 0.1640 0.043 Uiso 1 1 calc R U . . .
C50 C 0.3676(2) 0.3576(8) 0.2306(5) 0.0359(18) Uani 1 1 d . . . . .
C51 C 0.3626(2) 0.3858(8) 0.2692(5) 0.0359(18) Uani 1 1 d . . . . .
C52 C 0.3813(2) 0.2864(8) 0.2326(5) 0.041(4) Uani 1 1 d . . . . .
H52A H 0.3752 0.2594 0.2048 0.049 Uiso 1 1 calc R U . . .
H52B H 0.3792 0.2578 0.2580 0.049 Uiso 1 1 calc R U . . .
C53 C 0.4074(3) 0.3011(8) 0.2382(6) 0.046(2) Uani 1 1 d . . . . .
C54 C 0.4169(3) 0.3046(8) 0.2015(6) 0.046(2) Uani 1 1 d . . . . .
H54 H 0.4075 0.2970 0.1725 0.056 Uiso 1 1 calc R U . . .
C055 C 0.2277(3) 0.5216(11) 0.3177(6) 0.099(3) Uani 1 1 d D . . . .
H05A H 0.2292 0.4828 0.2978 0.148 Uiso 1 1 calc R U . . .
H05B H 0.2119 0.5259 0.3188 0.148 Uiso 1 1 calc R U . . .
H05C H 0.2326 0.5652 0.3064 0.148 Uiso 1 1 calc R U . . .
C55 C 0.4408(3) 0.3196(8) 0.2069(5) 0.046(2) Uani 1 1 d . . . . .
C56 C 0.4542(3) 0.3302(8) 0.2507(5) 0.046(2) Uani 1 1 d . . . . .
H56 H 0.4698 0.3401 0.2544 0.056 Uiso 1 1 calc R U . . .
C57 C 0.4460(3) 0.3269(8) 0.2892(6) 0.046(2) Uani 1 1 d . . . . .
C58 C 0.4214(3) 0.3094(8) 0.2815(6) 0.046(2) Uani 1 1 d . . . . .
C59 C 0.4613(2) 0.3423(8) 0.3365(5) 0.046(5) Uani 1 1 d . . . . .
H59A H 0.4771 0.3301 0.3372 0.055 Uiso 1 1 calc R U . . .
H59B H 0.4564 0.3121 0.3585 0.055 Uiso 1 1 calc R U . . .
C60 C 0.4602(2) 0.4211(9) 0.3506(6) 0.048(2) Uani 1 1 d . . . . .
C61 C 0.4731(2) 0.4729(8) 0.3368(5) 0.048(2) Uani 1 1 d . . . . .
H61 H 0.4832 0.4585 0.3196 0.057 Uiso 1 1 calc R U . . .
C62 C 0.4723(2) 0.5447(8) 0.3464(6) 0.048(2) Uani 1 1 d . . . . .
C63 C 0.4569(2) 0.5650(8) 0.3729(5) 0.048(2) Uani 1 1 d . . . . .
H63 H 0.4559 0.6129 0.3805 0.057 Uiso 1 1 calc R U . . .
C64 C 0.4431(2) 0.5139(8) 0.3880(6) 0.048(2) Uani 1 1 d . . . . .
C65 C 0.4450(3) 0.4421(9) 0.3776(6) 0.048(2) Uani 1 1 d . . . . .
C66 C 0.4254(2) 0.5381(8) 0.4135(5) 0.033(4) Uani 1 1 d . . . . .
H66A H 0.4320 0.5768 0.4339 0.039 Uiso 1 1 calc R U . . .
H66B H 0.4223 0.4988 0.4319 0.039 Uiso 1 1 calc R U . . .
C67 C 0.4024(3) 0.5636(9) 0.3819(5) 0.033(4) Uani 1 1 d . . . . .
C68 C 0.3993(3) 0.6341(9) 0.3669(6) 0.048(5) Uani 1 1 d . . . . .
H68 H 0.4111 0.6671 0.3776 0.058 Uiso 1 1 calc R U . . .
C69 C 0.3791(3) 0.6566(9) 0.3361(6) 0.043(5) Uani 1 1 d . . . . .
C70 C 0.3623(3) 0.6083(9) 0.3196(5) 0.037(4) Uani 1 1 d . . . . .
H70 H 0.3488 0.6232 0.2991 0.044 Uiso 1 1 calc R U . . .
C71 C 0.3646(3) 0.5386(9) 0.3320(5) 0.034(4) Uani 1 1 d . . . . .
C72 C 0.3842(3) 0.5156(8) 0.3644(5) 0.029(4) Uani 1 1 d . . . . .
C73 C 0.3379(2) 0.4954(8) 0.1420(5) 0.042(4) Uani 1 1 d D . . . .
C74 C 0.3453(3) 0.4607(10) 0.1022(5) 0.084(7) Uani 1 1 d D . . . .
H74A H 0.3397 0.4887 0.0752 0.126 Uiso 1 1 calc R U . . .
H74B H 0.3390 0.4133 0.0973 0.126 Uiso 1 1 calc R U . . .
H74C H 0.3618 0.4583 0.1092 0.126 Uiso 1 1 calc R U . . .
C75 C 0.3459(3) 0.5731(8) 0.1471(6) 0.069(6) Uani 1 1 d D . . . .
H75A H 0.3411 0.5947 0.1720 0.104 Uiso 1 1 calc R U . . .
H75B H 0.3392 0.5986 0.1195 0.104 Uiso 1 1 calc R U . . .
H75C H 0.3624 0.5748 0.1532 0.104 Uiso 1 1 calc R U . . .
C76 C 0.3113(3) 0.4952(10) 0.1304(5) 0.073(6) Uani 1 1 d D . . . .
H76A H 0.3062 0.5161 0.1551 0.110 Uiso 1 1 calc R U . . .
H76B H 0.3058 0.4469 0.1257 0.110 Uiso 1 1 calc R U . . .
H76C H 0.3054 0.5225 0.1032 0.110 Uiso 1 1 calc R U . . .
C77 C 0.4519(3) 0.3237(12) 0.1670(7) 0.117(6) Uani 1 1 d D . . . .
C81 C 0.4860(3) 0.6026(10) 0.3284(6) 0.091(4) Uani 1 1 d D . . . .
C85 C 0.3765(3) 0.7369(8) 0.3201(6) 0.057(5) Uani 1 1 d D . . . .
C86 C 0.3585(3) 0.7461(9) 0.2757(5) 0.067(5) Uani 1 1 d D . . . .
H86A H 0.3613 0.7128 0.2537 0.100 Uiso 1 1 calc R U . . .
H86B H 0.3592 0.7940 0.2647 0.100 Uiso 1 1 calc R U . . .
H86C H 0.3434 0.7375 0.2805 0.100 Uiso 1 1 calc R U . . .
C87 C 0.4000(3) 0.7704(9) 0.3147(6) 0.076(6) Uani 1 1 d D . . . .
H87A H 0.4100 0.7794 0.3443 0.114 Uiso 1 1 calc R U . . .
H87B H 0.3969 0.8145 0.2981 0.114 Uiso 1 1 calc R U . . .
H87C H 0.4074 0.7377 0.2985 0.114 Uiso 1 1 calc R U . . .
C88 C 0.3693(3) 0.7795(9) 0.3568(6) 0.078(6) Uani 1 1 d D . . . .
H88A H 0.3543 0.7638 0.3590 0.117 Uiso 1 1 calc R U . . .
H88B H 0.3686 0.8294 0.3490 0.117 Uiso 1 1 calc R U . . .
H88C H 0.3803 0.7724 0.3855 0.117 Uiso 1 1 calc R U . . .
C89 C 0.4680(2) -0.0289(8) 0.4737(5) 0.0365(18) Uani 1 1 d . . . . .
C90 C 0.4676(2) -0.0995(7) 0.4860(5) 0.0365(18) Uani 1 1 d . . . . .
H90 H 0.4803 -0.1177 0.5073 0.044 Uiso 1 1 calc R U . . .
C91 C 0.4489(2) -0.1462(8) 0.4682(5) 0.0365(18) Uani 1 1 d . . . . .
C92 C 0.4301(2) -0.1132(8) 0.4377(5) 0.0365(18) Uani 1 1 d . . . . .
H92 H 0.4169 -0.1406 0.4265 0.044 Uiso 1 1 calc R U . . .
C93 C 0.4298(2) -0.0440(8) 0.4233(5) 0.0365(18) Uani 1 1 d . . . . .
C94 C 0.4492(2) 0.0004(8) 0.4415(5) 0.0365(18) Uani 1 1 d . . . . .
C95 C 0.4088(2) -0.0145(8) 0.3908(5) 0.039(4) Uani 1 1 d . . . . .
H95A H 0.4012 -0.0522 0.3705 0.047 Uiso 1 1 calc R U . . .
H95B H 0.4133 0.0225 0.3724 0.047 Uiso 1 1 calc R U . . .
C96 C 0.3916(2) 0.0171(10) 0.4164(5) 0.038(4) Uani 1 1 d . . . . .
C97 C 0.3751(3) -0.0298(9) 0.4281(6) 0.047(5) Uani 1 1 d . . . . .
H97 H 0.3745 -0.0771 0.4184 0.057 Uiso 1 1 calc R U . . .
C98 C 0.3601(3) -0.0081(10) 0.4528(6) 0.051(5) Uani 1 1 d . . . . .
C99 C 0.3623(3) 0.0635(10) 0.4652(6) 0.048(5) Uani 1 1 d . . . . .
H99 H 0.3522 0.0808 0.4818 0.058 Uiso 1 1 calc R U . . .
C100 C 0.3779(3) 0.1119(8) 0.4552(6) 0.035(4) Uani 1 1 d . . . . .
C101 C 0.3927(3) 0.0881(9) 0.4305(5) 0.034(4) Uani 1 1 d . . . . .
C102 C 0.3787(2) 0.1873(8) 0.4720(5) 0.042(4) Uani 1 1 d . . . . .
H10A H 0.3632 0.2026 0.4717 0.050 Uiso 1 1 calc R U . . .
H10B H 0.3844 0.2181 0.4515 0.050 Uiso 1 1 calc R U . . .
C103 C 0.3938(3) 0.1960(8) 0.5193(6) 0.051(2) Uani 1 1 d . . . . .
C104 C 0.3860(3) 0.1895(8) 0.5592(6) 0.051(2) Uani 1 1 d . . . . .
H104 H 0.3704 0.1799 0.5556 0.062 Uiso 1 1 calc R U . . .
C105 C 0.3994(3) 0.1960(8) 0.6032(6) 0.051(2) Uani 1 1 d . . . . .
C106 C 0.4230(3) 0.2098(8) 0.6086(6) 0.051(2) Uani 1 1 d . . . . .
H106 H 0.4326 0.2145 0.6378 0.062 Uiso 1 1 calc R U . . .
C107 C 0.4323(3) 0.2166(8) 0.5710(6) 0.051(2) Uani 1 1 d . . . . .
C108 C 0.4183(3) 0.2119(8) 0.5258(6) 0.051(2) Uani 1 1 d . . . . .
C109 C 0.4584(3) 0.2229(8) 0.5767(5) 0.0461(16) Uani 1 1 d . . . . .
H10C H 0.4614 0.2508 0.5518 0.055 Uiso 1 1 calc R U . . .
H10D H 0.4654 0.2474 0.6050 0.055 Uiso 1 1 calc R U . . .
C110 C 0.4690(3) 0.1485(8) 0.5771(5) 0.0461(16) Uani 1 1 d . . . . .
C111 C 0.4720(3) 0.1044(8) 0.6140(5) 0.0461(16) Uani 1 1 d . . . . .
H111 H 0.4685 0.1230 0.6399 0.055 Uiso 1 1 calc R U . . .
C112 C 0.4797(3) 0.0349(8) 0.6161(5) 0.0461(16) Uani 1 1 d . . . . .
C113 C 0.4862(3) 0.0115(8) 0.5777(5) 0.0461(16) Uani 1 1 d . . . . .
H113 H 0.4923 -0.0343 0.5784 0.055 Uiso 1 1 calc R U . . .
C114 C 0.4843(3) 0.0519(8) 0.5381(5) 0.0461(16) Uani 1 1 d . . . . .
C115 C 0.4739(3) 0.1208(8) 0.5375(6) 0.0461(16) Uani 1 1 d . . . . .
C116 C 0.4884(3) 0.0198(8) 0.4947(5) 0.0461(16) Uani 1 1 d . . . . .
H116 H 0.4889 0.0586 0.4732 0.055 Uiso 1 1 calc R U . . .
C117 C 0.4503(2) -0.2271(8) 0.4806(5) 0.050(5) Uani 1 1 d D . . . .
C118 C 0.4264(2) -0.2559(9) 0.4817(6) 0.073(6) Uani 1 1 d D . . . .
H11A H 0.4209 -0.2304 0.5043 0.109 Uiso 1 1 calc R U . . .
H11B H 0.4276 -0.3059 0.4892 0.109 Uiso 1 1 calc R U . . .
H11C H 0.4159 -0.2495 0.4524 0.109 Uiso 1 1 calc R U . . .
C119 C 0.4667(3) -0.2380(9) 0.5285(5) 0.069(6) Uani 1 1 d D . . . .
H11D H 0.4822 -0.2258 0.5278 0.104 Uiso 1 1 calc R U . . .
H11E H 0.4662 -0.2870 0.5375 0.104 Uiso 1 1 calc R U . . .
H11F H 0.4618 -0.2078 0.5500 0.104 Uiso 1 1 calc R U . . .
C120 C 0.4592(3) -0.2639(8) 0.4434(5) 0.058(5) Uani 1 1 d D . . . .
H12A H 0.4502 -0.2487 0.4141 0.087 Uiso 1 1 calc R U . . .
H12B H 0.4579 -0.3148 0.4461 0.087 Uiso 1 1 calc R U . . .
H12C H 0.4751 -0.2513 0.4467 0.087 Uiso 1 1 calc R U . . .
C121 C 0.3417(3) -0.0559(9) 0.4653(6) 0.064(5) Uani 1 1 d D . . . .
C122 C 0.3393(3) -0.0403(10) 0.5137(6) 0.086(7) Uani 1 1 d D . . . .
H12D H 0.3538 -0.0491 0.5352 0.130 Uiso 1 1 calc R U . . .
H12E H 0.3277 -0.0708 0.5204 0.130 Uiso 1 1 calc R U . . .
H12F H 0.3350 0.0088 0.5157 0.130 Uiso 1 1 calc R U . . .
C123 C 0.3483(3) -0.1345(8) 0.4629(7) 0.078(6) Uani 1 1 d D . . . .
H12G H 0.3471 -0.1474 0.4318 0.117 Uiso 1 1 calc R U . . .
H12H H 0.3381 -0.1638 0.4750 0.117 Uiso 1 1 calc R U . . .
H12I H 0.3639 -0.1415 0.4804 0.117 Uiso 1 1 calc R U . . .
C124 C 0.3188(2) -0.0416(9) 0.4317(6) 0.067(6) Uani 1 1 d D . . . .
H12J H 0.3150 0.0082 0.4326 0.101 Uiso 1 1 calc R U . . .
H12K H 0.3070 -0.0699 0.4396 0.101 Uiso 1 1 calc R U . . .
H12L H 0.3198 -0.0539 0.4016 0.101 Uiso 1 1 calc R U . . .
C125 C 0.3897(3) 0.1898(10) 0.6459(6) 0.103(5) Uani 1 1 d D . . . .
C129 C 0.4814(3) -0.0115(11) 0.6586(7) 0.107(5) Uani 1 1 d D . . . .
C133 C 0.4255(3) 0.4053(9) 0.5091(5) 0.054(5) Uani 1 1 d D . . . .
H13A H 0.4236 0.3816 0.5363 0.065 Uiso 1 1 calc R U . . .
H13B H 0.4209 0.4548 0.5105 0.065 Uiso 1 1 calc R U . . .
C134 C 0.4506(3) 0.4030(9) 0.5089(6) 0.062(5) Uani 1 1 d D . . . .
C135 C 0.4679(3) 0.4491(9) 0.5381(6) 0.076(6) Uani 1 1 d D . . . .
H135 H 0.4644 0.4821 0.5583 0.091 Uiso 1 1 calc R U . . .
C136 C 0.4909(3) 0.4379(10) 0.5321(6) 0.070(6) Uani 1 1 d D . . . .
H136 H 0.5029 0.4660 0.5487 0.084 Uiso 1 1 calc R U . . .
C137 C 0.4961(3) 0.3849(10) 0.5012(6) 0.075(6) Uani 1 1 d D . . . .
H137 H 0.5112 0.3772 0.4990 0.090 Uiso 1 1 calc R U . . .
C138 C 0.4768(3) 0.3441(8) 0.4739(5) 0.045(5) Uani 1 1 d D . . . .
H138 H 0.4792 0.3123 0.4520 0.054 Uiso 1 1 calc R U . . .
C139 C 0.3762(2) 0.1351(8) 0.3089(5) 0.049(5) Uani 1 1 d D . . . .
H13C H 0.3637 0.1427 0.2819 0.058 Uiso 1 1 calc R U . . .
H13D H 0.3723 0.0939 0.3250 0.058 Uiso 1 1 calc R U . . .
C140 C 0.3986(3) 0.1213(10) 0.2951(6) 0.072(2) Uani 1 1 d D . . . .
C141 C 0.3988(3) 0.0881(9) 0.2510(6) 0.072(2) Uani 1 1 d D . . . .
H141 H 0.3854 0.0710 0.2311 0.086 Uiso 1 1 calc R U . . .
C142 C 0.4215(2) 0.0836(9) 0.2403(6) 0.072(2) Uani 1 1 d D . . . .
H142 H 0.4231 0.0623 0.2134 0.086 Uiso 1 1 calc R U . . .
C143 C 0.4415(3) 0.1133(9) 0.2728(5) 0.072(2) Uani 1 1 d D . . . .
H143 H 0.4558 0.1143 0.2660 0.086 Uiso 1 1 calc R U . . .
C144 C 0.4390(3) 0.1420(9) 0.3166(6) 0.072(2) Uani 1 1 d D . . . .
H144 H 0.4521 0.1551 0.3390 0.086 Uiso 1 1 calc R U . . .
C148 C 0.3721(3) 0.5593(7) 0.4561(5) 0.0523(19) Uani 1 1 d D . . . .
H148 H 0.3643 0.5619 0.4255 0.063 Uiso 1 1 calc R U . . .
C149 C 0.3846(3) 0.6166(8) 0.5321(4) 0.0523(19) Uani 1 1 d D . . . .
H14C H 0.3836 0.6626 0.5455 0.078 Uiso 1 1 calc R U . . .
H14D H 0.3772 0.5815 0.5467 0.078 Uiso 1 1 calc R U . . .
H14E H 0.4005 0.6039 0.5360 0.078 Uiso 1 1 calc R U . . .
C150 C 0.3613(3) 0.6849(7) 0.4654(5) 0.0523(19) Uani 1 1 d D . . . .
H15A H 0.3639 0.7203 0.4890 0.078 Uiso 1 1 calc R U . . .
H15B H 0.3672 0.7019 0.4406 0.078 Uiso 1 1 calc R U . . .
H15C H 0.3450 0.6761 0.4547 0.078 Uiso 1 1 calc R U . . .
C151 C 0.3225(3) 0.2746(10) 0.2389(5) 0.067(2) Uani 1 1 d D . . . .
H151 H 0.3208 0.3230 0.2441 0.081 Uiso 1 1 calc R U . . .
C152 C 0.2997(3) 0.2935(8) 0.1609(5) 0.067(2) Uani 1 1 d D . . . .
H15D H 0.2933 0.2669 0.1336 0.101 Uiso 1 1 calc R U . . .
H15E H 0.2874 0.3165 0.1708 0.101 Uiso 1 1 calc R U . . .
H15F H 0.3102 0.3289 0.1550 0.101 Uiso 1 1 calc R U . . .
C153 C 0.3181(3) 0.1734(7) 0.1850(6) 0.067(2) Uani 1 1 d D . . . .
H15G H 0.3095 0.1613 0.1548 0.101 Uiso 1 1 calc R U . . .
H15H H 0.3343 0.1717 0.1865 0.101 Uiso 1 1 calc R U . . .
H15I H 0.3147 0.1400 0.2064 0.101 Uiso 1 1 calc R U . . .
C154 C 0.3720(3) 0.3755(9) 0.5416(5) 0.056(5) Uani 1 1 d D . . . .
H15J H 0.3773 0.4240 0.5466 0.085 Uiso 1 1 calc R U . . .
H15K H 0.3845 0.3435 0.5545 0.085 Uiso 1 1 calc R U . . .
H15L H 0.3596 0.3678 0.5558 0.085 Uiso 1 1 calc R U . . .
C155 C 0.3271(3) 0.1161(7) 0.3502(5) 0.051(3) Uani 1 1 d D . . . .
H15M H 0.3232 0.1142 0.3176 0.077 Uiso 1 1 calc R U . . .
H15N H 0.3142 0.1004 0.3611 0.077 Uiso 1 1 calc R U . . .
H15O H 0.3401 0.0856 0.3622 0.077 Uiso 1 1 calc R U . . .
C38 C 0.1985(3) 0.1818(10) 0.3086(7) 0.082(4) Uani 0.9 1 d D . P A 1
H38A H 0.2050 0.1895 0.2831 0.124 Uiso 0.9 1 calc R U P A 1
H38B H 0.2046 0.1383 0.3238 0.124 Uiso 0.9 1 calc R U P A 1
H38C H 0.1820 0.1783 0.2982 0.124 Uiso 0.9 1 calc R U P A 1
C39 C 0.1946(3) 0.3145(10) 0.3176(7) 0.082(4) Uani 0.9 1 d D . P A 1
H39A H 0.2007 0.3219 0.2915 0.124 Uiso 0.9 1 calc R U P A 1
H39B H 0.1781 0.3100 0.3078 0.124 Uiso 0.9 1 calc R U P A 1
H39C H 0.1985 0.3545 0.3379 0.124 Uiso 0.9 1 calc R U P A 1
C40 C 0.1949(4) 0.2354(13) 0.3839(7) 0.082(4) Uani 0.9 1 d D . P A 1
H40A H 0.2011 0.1927 0.3999 0.124 Uiso 0.9 1 calc R U P A 1
H40B H 0.1988 0.2758 0.4039 0.124 Uiso 0.9 1 calc R U P A 1
H40C H 0.1784 0.2312 0.3738 0.124 Uiso 0.9 1 calc R U P A 1
C78 C 0.4682(4) 0.3901(14) 0.1699(9) 0.117(6) Uani 0.8 1 d D . P B 1
H78A H 0.4796 0.3895 0.1985 0.175 Uiso 0.8 1 calc R U P B 1
H78B H 0.4758 0.3882 0.1455 0.175 Uiso 0.8 1 calc R U P B 1
H78C H 0.4593 0.4332 0.1675 0.175 Uiso 0.8 1 calc R U P B 1
C79 C 0.4344(4) 0.3262(19) 0.1221(7) 0.117(6) Uani 0.8 1 d D . P B 1
H79A H 0.4421 0.3287 0.0980 0.175 Uiso 0.8 1 calc R U P B 1
H79B H 0.4250 0.2839 0.1185 0.175 Uiso 0.8 1 calc R U P B 1
H79C H 0.4247 0.3676 0.1210 0.175 Uiso 0.8 1 calc R U P B 1
C80 C 0.4694(4) 0.2610(14) 0.1712(9) 0.117(6) Uani 0.8 1 d D . P B 1
H80A H 0.4801 0.2625 0.2007 0.175 Uiso 0.8 1 calc R U P B 1
H80B H 0.4613 0.2163 0.1676 0.175 Uiso 0.8 1 calc R U P B 1
H80C H 0.4777 0.2655 0.1481 0.175 Uiso 0.8 1 calc R U P B 1
C82 C 0.4882(4) 0.6729(11) 0.3543(8) 0.091(4) Uani 0.85 1 d D . P C 1
H82A H 0.4969 0.7063 0.3413 0.136 Uiso 0.85 1 calc R U P C 1
H82B H 0.4730 0.6919 0.3523 0.136 Uiso 0.85 1 calc R U P C 1
H82C H 0.4959 0.6649 0.3857 0.136 Uiso 0.85 1 calc R U P C 1
C83 C 0.4735(4) 0.6186(13) 0.2782(6) 0.091(4) Uani 0.85 1 d D . P C 1
H83A H 0.4719 0.5752 0.2609 0.136 Uiso 0.85 1 calc R U P C 1
H83B H 0.4585 0.6382 0.2768 0.136 Uiso 0.85 1 calc R U P C 1
H83C H 0.4824 0.6525 0.2659 0.136 Uiso 0.85 1 calc R U P C 1
C84 C 0.5110(3) 0.5773(12) 0.3327(9) 0.091(4) Uani 0.85 1 d D . P C 1
H84A H 0.5108 0.5328 0.3169 0.136 Uiso 0.85 1 calc R U P C 1
H84B H 0.5191 0.6125 0.3197 0.136 Uiso 0.85 1 calc R U P C 1
H84C H 0.5186 0.5709 0.3643 0.136 Uiso 0.85 1 calc R U P C 1
C126 C 0.3886(5) 0.2665(11) 0.6623(9) 0.103(5) Uani 0.75 1 d D . P D 1
H12M H 0.3792 0.2947 0.6383 0.155 Uiso 0.75 1 calc R U P D 1
H12N H 0.3820 0.2669 0.6882 0.155 Uiso 0.75 1 calc R U P D 1
H12O H 0.4039 0.2862 0.6709 0.155 Uiso 0.75 1 calc R U P D 1
C127 C 0.4046(5) 0.1428(14) 0.6835(8) 0.103(5) Uani 0.75 1 d D . P D 1
H12P H 0.4050 0.0949 0.6724 0.155 Uiso 0.75 1 calc R U P D 1
H12Q H 0.4200 0.1618 0.6922 0.155 Uiso 0.75 1 calc R U P D 1
H12R H 0.3982 0.1425 0.7095 0.155 Uiso 0.75 1 calc R U P D 1
C128 C 0.3650(4) 0.1573(15) 0.6320(10) 0.103(5) Uani 0.75 1 d D . P D 1
H12S H 0.3658 0.1090 0.6217 0.155 Uiso 0.75 1 calc R U P D 1
H12T H 0.3584 0.1574 0.6578 0.155 Uiso 0.75 1 calc R U P D 1
H12U H 0.3555 0.1852 0.6079 0.155 Uiso 0.75 1 calc R U P D 1
C130 C 0.4644(5) -0.0746(14) 0.6417(10) 0.107(5) Uani 0.7 1 d D . P E 1
H13E H 0.4491 -0.0561 0.6297 0.161 Uiso 0.7 1 calc R U P E 1
H13F H 0.4691 -0.1004 0.6182 0.161 Uiso 0.7 1 calc R U P E 1
H13G H 0.4644 -0.1062 0.6667 0.161 Uiso 0.7 1 calc R U P E 1
C131 C 0.4707(5) 0.0244(16) 0.6945(9) 0.107(5) Uani 0.7 1 d D . P E 1
H13H H 0.4548 0.0355 0.6810 0.161 Uiso 0.7 1 calc R U P E 1
H13I H 0.4717 -0.0076 0.7197 0.161 Uiso 0.7 1 calc R U P E 1
H13J H 0.4789 0.0677 0.7052 0.161 Uiso 0.7 1 calc R U P E 1
C132 C 0.5058(4) -0.0292(18) 0.6782(10) 0.107(5) Uani 0.7 1 d D . P E 1
H13K H 0.5072 -0.0583 0.7049 0.161 Uiso 0.7 1 calc R U P E 1
H13L H 0.5117 -0.0550 0.6562 0.161 Uiso 0.7 1 calc R U P E 1
H13M H 0.5145 0.0140 0.6864 0.161 Uiso 0.7 1 calc R U P E 1
C145 C 0.4133(3) 0.4679(9) 0.2627(6) 0.051(2) Uani 0.75 1 d D . P F 1
H145 H 0.4191 0.4285 0.2506 0.062 Uiso 0.75 1 calc R U P F 1
C146 C 0.4020(3) 0.5964(9) 0.2533(7) 0.051(2) Uani 0.75 1 d D . P F 1
H14F H 0.4031 0.6350 0.2331 0.077 Uiso 0.75 1 calc R U P F 1
H14G H 0.3860 0.5873 0.2519 0.077 Uiso 0.75 1 calc R U P F 1
H14H H 0.4100 0.6090 0.2838 0.077 Uiso 0.75 1 calc R U P F 1
C147 C 0.4191(3) 0.5365(11) 0.1960(6) 0.051(2) Uani 0.75 1 d D . P F 1
H14I H 0.4174 0.5849 0.1850 0.077 Uiso 0.75 1 calc R U P F 1
H14J H 0.4349 0.5218 0.2005 0.077 Uiso 0.75 1 calc R U P F 1
H14K H 0.4094 0.5057 0.1740 0.077 Uiso 0.75 1 calc R U P F 1
C1A C 0.4050(10) 0.5163(16) 0.2801(13) 0.051(2) Uani 0.25 1 d D . P F 2
H1A H 0.3983 0.5525 0.2934 0.062 Uiso 0.25 1 calc R U P F 2
C1B C 0.4237(10) 0.479(2) 0.2169(18) 0.051(2) Uani 0.25 1 d D . P F 2
H1BA H 0.4272 0.5005 0.1906 0.077 Uiso 0.25 1 calc R U P F 2
H1BB H 0.4377 0.4632 0.2376 0.077 Uiso 0.25 1 calc R U P F 2
H1BC H 0.4135 0.4393 0.2076 0.077 Uiso 0.25 1 calc R U P F 2
C1C C 0.4133(10) 0.6073(14) 0.2246(18) 0.051(2) Uani 0.25 1 d D . P F 2
H1CA H 0.4186 0.6086 0.1972 0.077 Uiso 0.25 1 calc R U P F 2
H1CB H 0.3982 0.6280 0.2189 0.077 Uiso 0.25 1 calc R U P F 2
H1CC H 0.4237 0.6339 0.2480 0.077 Uiso 0.25 1 calc R U P F 2
C1G C 0.4925(11) -0.085(2) 0.652(2) 0.107(5) Uani 0.3 1 d D . P E 2
H1GA H 0.5069 -0.0766 0.6445 0.161 Uiso 0.3 1 calc R U P E 2
H1GB H 0.4952 -0.1113 0.6801 0.161 Uiso 0.3 1 calc R U P E 2
H1GC H 0.4822 -0.1108 0.6283 0.161 Uiso 0.3 1 calc R U P E 2
C1H C 0.4584(6) -0.019(4) 0.671(2) 0.107(5) Uani 0.3 1 d D . P E 2
H1HA H 0.4603 -0.0481 0.6978 0.161 Uiso 0.3 1 calc R U P E 2
H1HB H 0.4530 0.0277 0.6771 0.161 Uiso 0.3 1 calc R U P E 2
H1HC H 0.4473 -0.0404 0.6463 0.161 Uiso 0.3 1 calc R U P E 2
C1I C 0.4994(9) 0.025(3) 0.6986(17) 0.107(5) Uani 0.3 1 d D . P E 2
H1IA H 0.5139 0.0300 0.6907 0.161 Uiso 0.3 1 calc R U P E 2
H1IB H 0.4939 0.0721 0.7040 0.161 Uiso 0.3 1 calc R U P E 2
H1IC H 0.5015 -0.0030 0.7257 0.161 Uiso 0.3 1 calc R U P E 2
C12A C 0.3633(4) 0.193(4) 0.639(3) 0.103(5) Uani 0.25 1 d D . P D 2
H12V H 0.3561 0.1579 0.6169 0.155 Uiso 0.25 1 calc R U P D 2
H12W H 0.3595 0.1841 0.6672 0.155 Uiso 0.25 1 calc R U P D 2
H12X H 0.3579 0.2399 0.6280 0.155 Uiso 0.25 1 calc R U P D 2
C12B C 0.4022(11) 0.246(3) 0.681(2) 0.103(5) Uani 0.25 1 d D . P D 2
H12Y H 0.4186 0.2420 0.6846 0.155 Uiso 0.25 1 calc R U P D 2
H H 0.3971 0.2928 0.6706 0.155 Uiso 0.25 1 calc R U P D 2
HA H 0.3987 0.2371 0.7098 0.155 Uiso 0.25 1 calc R U P D 2
C12C C 0.3982(14) 0.115(2) 0.666(2) 0.103(5) Uani 0.25 1 d D . P D 2
H12Z H 0.4146 0.1119 0.6704 0.155 Uiso 0.25 1 calc R U P D 2
HB H 0.3943 0.1085 0.6944 0.155 Uiso 0.25 1 calc R U P D 2
HC H 0.3909 0.0784 0.6449 0.155 Uiso 0.25 1 calc R U P D 2
C38A C 0.190(3) 0.208(7) 0.300(4) 0.082(4) Uani 0.1 1 d D . P A 2
H38D H 0.1946 0.2258 0.2732 0.124 Uiso 0.1 1 calc R U P A 2
H38E H 0.1931 0.1574 0.3023 0.124 Uiso 0.1 1 calc R U P A 2
H38F H 0.1743 0.2173 0.2969 0.124 Uiso 0.1 1 calc R U P A 2
C39A C 0.200(3) 0.3274(19) 0.338(6) 0.082(4) Uani 0.1 1 d D . P A 2
H39D H 0.2094 0.3512 0.3645 0.124 Uiso 0.1 1 calc R U P A 2
H39E H 0.2046 0.3450 0.3114 0.124 Uiso 0.1 1 calc R U P A 2
H39F H 0.1843 0.3364 0.3352 0.124 Uiso 0.1 1 calc R U P A 2
C40A C 0.198(3) 0.218(9) 0.386(4) 0.082(4) Uani 0.1 1 d D . P A 2
H40D H 0.2077 0.2420 0.4119 0.124 Uiso 0.1 1 calc R U P A 2
H40E H 0.1824 0.2274 0.3832 0.124 Uiso 0.1 1 calc R U P A 2
H40F H 0.2012 0.1675 0.3886 0.124 Uiso 0.1 1 calc R U P A 2
C78A C 0.4430(16) 0.396(3) 0.142(3) 0.117(6) Uani 0.2 1 d D . P B 2
H78D H 0.4493 0.4019 0.1166 0.175 Uiso 0.2 1 calc R U P B 2
H78E H 0.4264 0.3948 0.1325 0.175 Uiso 0.2 1 calc R U P B 2
H78F H 0.4477 0.4349 0.1632 0.175 Uiso 0.2 1 calc R U P B 2
C79A C 0.4414(15) 0.262(4) 0.134(3) 0.117(6) Uani 0.2 1 d D . P B 2
H79D H 0.4479 0.2624 0.1084 0.175 Uiso 0.2 1 calc R U P B 2
H79E H 0.4448 0.2170 0.1499 0.175 Uiso 0.2 1 calc R U P B 2
H79F H 0.4250 0.2679 0.1243 0.175 Uiso 0.2 1 calc R U P B 2
C80A C 0.4783(5) 0.324(6) 0.178(3) 0.117(6) Uani 0.2 1 d D . P B 2
H80D H 0.4832 0.3268 0.1501 0.175 Uiso 0.2 1 calc R U P B 2
H80E H 0.4841 0.3648 0.1966 0.175 Uiso 0.2 1 calc R U P B 2
H80F H 0.4842 0.2811 0.1939 0.175 Uiso 0.2 1 calc R U P B 2
C82A C 0.4702(15) 0.664(4) 0.305(3) 0.091(4) Uani 0.15 1 d D . P C 2
H82D H 0.4793 0.6994 0.2945 0.136 Uiso 0.15 1 calc R U P C 2
H82E H 0.4586 0.6458 0.2802 0.136 Uiso 0.15 1 calc R U P C 2
H82F H 0.4630 0.6858 0.3270 0.136 Uiso 0.15 1 calc R U P C 2
C83A C 0.4982(17) 0.568(5) 0.294(3) 0.091(4) Uani 0.15 1 d D . P C 2
H83D H 0.5068 0.6038 0.2828 0.136 Uiso 0.15 1 calc R U P C 2
H83E H 0.5086 0.5312 0.3092 0.136 Uiso 0.15 1 calc R U P C 2
H83F H 0.4869 0.5475 0.2693 0.136 Uiso 0.15 1 calc R U P C 2
C84A C 0.5048(14) 0.633(6) 0.369(2) 0.091(4) Uani 0.15 1 d D . P C 2
H84D H 0.5135 0.6691 0.3577 0.136 Uiso 0.15 1 calc R U P C 2
H84E H 0.4976 0.6534 0.3907 0.136 Uiso 0.15 1 calc R U P C 2
H84F H 0.5150 0.5952 0.3826 0.136 Uiso 0.15 1 calc R U P C 2
O044 O 0.3905(3) -0.0477(8) 0.6201(6) 0.127(4) Uani 1 1 d D . . . .
N01E N 0.4111(3) -0.0352(9) 0.5674(7) 0.127(4) Uani 1 1 d D . . . .
C04R C 0.4219(4) 0.0143(11) 0.5420(8) 0.127(4) Uani 1 1 d D . . . .
H04D H 0.4296 -0.0121 0.5229 0.190 Uiso 1 1 calc R U . . .
H04E H 0.4103 0.0446 0.5235 0.190 Uiso 1 1 calc R U . . .
H04F H 0.4330 0.0432 0.5629 0.190 Uiso 1 1 calc R U . . .
C05B C 0.4110(4) -0.1109(10) 0.5557(8) 0.127(4) Uani 1 1 d D . . . .
H05D H 0.4204 -0.1184 0.5347 0.190 Uiso 1 1 calc R U . . .
H05E H 0.4170 -0.1384 0.5828 0.190 Uiso 1 1 calc R U . . .
H05F H 0.3955 -0.1259 0.5420 0.190 Uiso 1 1 calc R U . . .
C050 C 0.3988(4) -0.0061(12) 0.5981(8) 0.127(4) Uani 1 1 d D . . . .
H050 H 0.3971 0.0430 0.6009 0.152 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O13 85.7(4) . . ?
O2 Mn1 O1 90.3(4) . . ?
O2 Mn1 O3 89.1(4) . . ?
O2 Mn1 O4 177.6(4) . . ?
O2 Mn1 O13 98.2(4) . . ?
O3 Mn1 O1 176.9(4) . . ?
O3 Mn1 O13 97.4(4) . . ?
O4 Mn1 O1 90.8(4) . . ?
O4 Mn1 O3 89.7(4) . . ?
O4 Mn1 O13 84.0(4) . . ?
O5 Mn2 O8 89.1(4) . . ?
O5 Mn2 O14 89.0(4) . . ?
O5 Mn2 O18 95.1(4) . . ?
O6 Mn2 O5 89.5(4) . . ?
O6 Mn2 O7 90.6(4) . . ?
O6 Mn2 O8 172.2(4) . . ?
O6 Mn2 O14 82.1(4) . . ?
O6 Mn2 O18 94.5(4) . . ?
O7 Mn2 O5 171.4(4) . . ?
O7 Mn2 O8 89.6(4) . . ?
O7 Mn2 O14 82.5(4) . . ?
O7 Mn2 O18 93.5(4) . . ?
O8 Mn2 O14 90.2(4) . . ?
O8 Mn2 O18 93.3(4) . . ?
O14 Mn2 O18 174.7(3) . . ?
O9 Mn3 O10 89.3(4) . . ?
O9 Mn3 O11 172.6(4) . . ?
O9 Mn3 O12 93.0(4) . . ?
O9 Mn3 O15 104.9(4) . . ?
O10 Mn3 O11 87.2(4) . . ?
O10 Mn3 O15 81.4(4) . . ?
O11 Mn3 O15 81.1(4) . . ?
O12 Mn3 O10 174.5(4) . . ?
O12 Mn3 O11 89.9(4) . . ?
O12 Mn3 O15 102.8(4) . . ?
O8 Mn4 O13 101.9(4) . . ?
O8 Mn4 O16 95.0(4) . . ?
O8 Mn4 O19 90.6(4) . . ?
O8 Mn4 O21 173.2(4) . . ?
O13 Mn4 O19 146.4(4) . . ?
O13 Mn4 O21 79.3(4) . . ?
O16 Mn4 O13 121.0(4) . . ?
O16 Mn4 O19 88.2(4) . . ?
O16 Mn4 O21 90.0(4) . . ?
O19 Mn4 O21 84.9(4) . . ?
O5 Mn5 O4 89.3(3) . . ?
O5 Mn5 O13 99.7(4) . . ?
O5 Mn5 O17 92.3(4) . . ?
O5 Mn5 O20 91.9(4) . . ?
O5 Mn5 O22 178.2(4) . . ?
O13 Mn5 O4 69.3(3) . . ?
O13 Mn5 O20 151.1(4) . . ?
O13 Mn5 O22 79.5(4) . . ?
O17 Mn5 O4 173.5(4) . . ?
O17 Mn5 O13 116.6(4) . . ?
O17 Mn5 O20 89.0(4) . . ?
O17 Mn5 O22 89.5(4) . . ?
O20 Mn5 O4 84.6(4) . . ?
O20 Mn5 O22 88.1(4) . . ?
O22 Mn5 O4 88.9(3) . . ?
O11 Mn6 O7 172.5(3) . . ?
O14 Mn6 O7 81.0(3) . . ?
O14 Mn6 O11 104.5(4) . . ?
O14 Mn6 O15 86.7(4) . . ?
O14 Mn6 O16 90.3(4) . . ?
O14 Mn6 N1 162.3(5) . . ?
O15 Mn6 O7 94.8(4) . . ?
O15 Mn6 O11 80.7(4) . . ?
O15 Mn6 O16 172.6(4) . . ?
O15 Mn6 N1 103.2(5) . . ?
O16 Mn6 O7 91.4(4) . . ?
O16 Mn6 O11 93.6(4) . . ?
O16 Mn6 N1 81.5(5) . . ?
N1 Mn6 O7 83.6(4) . . ?
N1 Mn6 O11 91.7(4) . . ?
O10 Mn7 O6 173.4(3) . . ?
O14 Mn7 O6 81.0(4) . . ?
O14 Mn7 O10 102.2(4) . . ?
O14 Mn7 O15 86.7(4) . . ?
O14 Mn7 O17 91.9(4) . . ?
O14 Mn7 N2 161.8(5) . . ?
O15 Mn7 O6 93.3(4) . . ?
O15 Mn7 O10 81.2(4) . . ?
O15 Mn7 O17 173.6(4) . . ?
O15 Mn7 N2 101.0(5) . . ?
O17 Mn7 O6 92.7(4) . . ?
O17 Mn7 O10 93.0(4) . . ?
O17 Mn7 N2 82.2(5) . . ?
N2 Mn7 O6 82.0(5) . . ?
N2 Mn7 O10 95.3(5) . . ?
C6 O1 Mn1 121.1(8) . . ?
C13 O2 Mn1 123.7(9) . . ?
C20 O3 Mn1 123.8(9) . . ?
Mn1 O4 Mn5 97.3(4) . . ?
C27 O4 Mn1 121.5(8) . . ?
C27 O4 Mn5 140.2(9) . . ?
Mn2 O5 Mn5 117.9(4) . . ?
C51 O5 Mn2 115.9(8) . . ?
C51 O5 Mn5 126.1(8) . . ?
Mn2 O6 Mn7 96.4(4) . . ?
C58 O6 Mn2 120.9(9) . . ?
C58 O6 Mn7 142.7(9) . . ?
Mn2 O7 Mn6 95.6(4) . . ?
C65 O7 Mn2 118.1(9) . . ?
C65 O7 Mn6 146.0(9) . . ?
Mn2 O8 Mn4 112.5(5) . . ?
C72 O8 Mn2 119.0(8) . . ?
C72 O8 Mn4 128.5(8) . . ?
C94 O9 Mn3 123.6(9) . . ?
Mn3 O10 Mn7 96.6(4) . . ?
C101 O10 Mn3 125.9(9) . . ?
C101 O10 Mn7 136.7(8) . . ?
Mn3 O11 Mn6 96.5(4) . . ?
C108 O11 Mn3 127.6(8) . . ?
C108 O11 Mn6 134.9(8) . . ?
C115 O12 Mn3 115.5(8) . . ?
Mn1 O13 Mn4 105.9(4) . . ?
Mn1 O13 Mn5 104.0(4) . . ?
Mn5 O13 Mn4 124.2(4) . . ?
Mn6 O14 Mn2 100.9(4) . . ?
Mn6 O14 Mn7 93.7(4) . . ?
Mn7 O14 Mn2 100.4(4) . . ?
Mn6 O15 Mn3 101.8(4) . . ?
Mn7 O15 Mn3 100.4(4) . . ?
Mn7 O15 Mn6 92.4(4) . . ?
Mn6 O16 Mn4 112.1(5) . . ?
C133 O16 Mn4 131.2(9) . . ?
C133 O16 Mn6 115.6(9) . . ?
Mn7 O17 Mn5 115.5(5) . . ?
C139 O17 Mn5 126.9(8) . . ?
C139 O17 Mn7 117.1(8) . . ?
C145 O18 Mn2 145.1(11) . . ?
C1A O18 Mn2 153.4(15) . . ?
C148 O19 Mn4 126.8(10) . . ?
C151 O20 Mn5 127.6(11) . . ?
C154 O21 Mn4 131.4(9) . . ?
C155 O22 Mn5 130.1(9) . . ?
C134 N1 Mn6 112.7(11) . . ?
C138 N1 Mn6 124.1(12) . . ?
C138 N1 C134 122.1(13) . . ?
C04U N01H C055 117.6(15) . . ?
C04Y N01H C04U 121.9(15) . . ?
C04Y N01H C055 118.0(15) . . ?
C140 N2 Mn7 110.8(10) . . ?
C144 N2 Mn7 126.9(11) . . ?
C144 N2 C140 121.3(14) . . ?
C145 N3 C146 122.1(13) . . ?
C145 N3 C147 121.2(13) . . ?
C146 N3 C147 116.3(13) . . ?
C1A N3 C1B 123(2) . . ?
C1A N3 C1C 120(2) . . ?
C1B N3 C1C 116(2) . . ?
C148 N4 C149 120.6(12) . . ?
C148 N4 C150 121.6(12) . . ?
C150 N4 C149 117.7(12) . . ?
C151 N5 C152 117.7(13) . . ?
C151 N5 C153 119.7(13) . . ?
C152 N5 C153 120.9(12) . . ?
C2 C1 C6 117.1(14) . . ?
C2 C1 C28 117.4(12) . . ?
C6 C1 C28 125.5(13) . . ?
C1 C2 H2 118.7 . . ?
C1 C2 C3 122.6(14) . . ?
C3 C2 H2 118.7 . . ?
C2 C3 C29 118.5(13) . . ?
C4 C3 C2 118.4(13) . . ?
C4 C3 C29 123.1(12) . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.7(14) . . ?
C5 C4 H4 119.6 . . ?
N01H C04U H04A 109.5 . . ?
N01H C04U H04B 109.5 . . ?
N01H C04U H04C 109.5 . . ?
H04A C04U H04B 109.5 . . ?
H04A C04U H04C 109.5 . . ?
H04B C04U H04C 109.5 . . ?
O01O C04Y N01H 124.6(19) . . ?
O01O C04Y H04Y 117.7 . . ?
N01H C04Y H04Y 117.7 . . ?
C4 C5 C7 116.4(13) . . ?
C6 C5 C4 119.3(14) . . ?
C6 C5 C7 124.2(12) . . ?
O1 C6 C1 119.3(13) . . ?
C5 C6 O1 118.8(12) . . ?
C5 C6 C1 121.9(14) . . ?
C5 C7 H7A 109.2 . . ?
C5 C7 H7B 109.2 . . ?
C5 C7 C8 111.9(12) . . ?
H7A C7 H7B 107.9 . . ?
C8 C7 H7A 109.2 . . ?
C8 C7 H7B 109.2 . . ?
C9 C8 C7 118.0(13) . . ?
C13 C8 C7 122.3(13) . . ?
C13 C8 C9 119.6(14) . . ?
C8 C9 H9 120.4 . . ?
C8 C9 C10 119.2(14) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 C33 121.4(14) . . ?
C11 C10 C9 119.6(14) . . ?
C11 C10 C33 119.0(13) . . ?
C10 C11 H11 118.4 . . ?
C10 C11 C12 123.3(15) . . ?
C12 C11 H11 118.4 . . ?
C11 C12 C13 117.2(15) . . ?
C11 C12 C14 118.8(14) . . ?
C13 C12 C14 123.9(12) . . ?
O2 C13 C8 119.9(13) . . ?
O2 C13 C12 119.0(13) . . ?
C12 C13 C8 121.1(14) . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 C15 110.9(13) . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C16 C15 C14 118.7(13) . . ?
C20 C15 C14 121.6(13) . . ?
C20 C15 C16 119.3(15) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.8(14) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C37 121.7(14) . . ?
C18 C17 C16 119.5(14) . . ?
C18 C17 C37 118.7(13) . . ?
C17 C18 H18 118.7 . . ?
C17 C18 C19 122.5(15) . . ?
C19 C18 H18 118.7 . . ?
C18 C19 C21 120.4(15) . . ?
C20 C19 C18 116.6(15) . . ?
C20 C19 C21 122.7(12) . . ?
O3 C20 C15 118.7(14) . . ?
O3 C20 C19 119.2(12) . . ?
C15 C20 C19 122.1(14) . . ?
C19 C21 H21A 108.8 . . ?
C19 C21 H21B 108.8 . . ?
C19 C21 C22 113.7(13) . . ?
H21A C21 H21B 107.7 . . ?
C22 C21 H21A 108.8 . . ?
C22 C21 H21B 108.8 . . ?
C23 C22 C21 121.7(14) . . ?
C23 C22 C27 116.8(14) . . ?
C27 C22 C21 121.6(12) . . ?
C22 C23 H23 117.7 . . ?
C24 C23 C22 124.7(15) . . ?
C24 C23 H23 117.7 . . ?
C23 C24 C25 117.0(14) . . ?
C23 C24 C41 121.9(12) . . ?
C25 C24 C41 121.0(13) . . ?
C24 C25 H25 118.3 . . ?
C24 C25 C26 123.3(14) . . ?
C26 C25 H25 118.3 . . ?
C25 C26 C28 118.2(12) . . ?
C27 C26 C25 116.7(14) . . ?
C27 C26 C28 125.1(14) . . ?
O4 C27 C22 118.3(12) . . ?
O4 C27 C26 120.3(13) . . ?
C26 C27 C22 121.3(14) . . ?
C1 C28 C26 108.9(12) . . ?
C1 C28 H28 104.5 . . ?
C1 C28 C45 117.0(11) . . ?
C26 C28 H28 104.5 . . ?
C26 C28 C45 116.0(12) . . ?
C45 C28 H28 104.5 . . ?
C30 C29 C3 110.3(13) . . ?
C30 C29 C31 111.5(14) . . ?
C30 C29 C32 108.9(14) . . ?
C31 C29 C3 107.9(13) . . ?
C31 C29 C32 109.8(13) . . ?
C32 C29 C3 108.5(13) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C10 C33 C35 110.3(13) . . ?
C34 C33 C10 108.8(13) . . ?
C34 C33 C35 107.8(14) . . ?
C34 C33 C36 109.7(14) . . ?
C36 C33 C10 112.4(13) . . ?
C36 C33 C35 107.7(13) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C17 108.6(13) . . ?
C39 C37 C17 108.1(14) . . ?
C39 C37 C38 108.4(15) . . ?
C40 C37 C17 112.3(15) . . ?
C40 C37 C38 111.1(15) . . ?
C40 C37 C39 108.3(14) . . ?
C38A C37 C17 127(7) . . ?
C38A C37 C39A 109(3) . . ?
C38A C37 C40A 111(3) . . ?
C39A C37 C17 94(6) . . ?
C40A C37 C17 105(7) . . ?
C40A C37 C39A 109(3) . . ?
C24 C41 C43 109.0(12) . . ?
C42 C41 C24 113.1(12) . . ?
C42 C41 C43 109.3(13) . . ?
C42 C41 C44 109.0(13) . . ?
C44 C41 C24 106.8(13) . . ?
C44 C41 C43 109.6(14) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C28 C45 H45 106.9 . . ?
C46 C45 C28 113.7(11) . . ?
C46 C45 H45 106.9 . . ?
C46 C45 C71 110.4(12) . . ?
C71 C45 C28 111.7(12) . . ?
C71 C45 H45 106.9 . . ?
C47 C46 C45 124.7(14) . . ?
C47 C46 C51 116.4(14) . . ?
C51 C46 C45 118.8(13) . . ?
C46 C47 H47 117.4 . . ?
C48 C47 C46 125.1(15) . . ?
C48 C47 H47 117.4 . . ?
C47 C48 C49 116.5(14) . . ?
C47 C48 C73 122.9(14) . . ?
C49 C48 C73 120.5(13) . . ?
C48 C49 H49 118.9 . . ?
C50 C49 C48 122.2(14) . . ?
C50 C49 H49 118.9 . . ?
C49 C50 C51 118.0(14) . . ?
C49 C50 C52 121.0(13) . . ?
C51 C50 C52 121.0(13) . . ?
O5 C51 C46 118.3(13) . . ?
C50 C51 O5 120.0(13) . . ?
C50 C51 C46 121.7(14) . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 C53 110.9(12) . . ?
H52A C52 H52B 108.1 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C54 C53 C52 121.9(14) . . ?
C54 C53 C58 119.6(15) . . ?
C58 C53 C52 118.6(14) . . ?
C53 C54 H54 119.3 . . ?
C53 C54 C55 121.5(15) . . ?
C55 C54 H54 119.3 . . ?
N01H C055 H05A 109.5 . . ?
N01H C055 H05B 109.5 . . ?
N01H C055 H05C 109.5 . . ?
H05A C055 H05B 109.5 . . ?
H05A C055 H05C 109.5 . . ?
H05B C055 H05C 109.5 . . ?
C54 C55 C77 122.8(15) . . ?
C56 C55 C54 117.4(15) . . ?
C56 C55 C77 119.9(15) . . ?
C55 C56 H56 117.7 . . ?
C57 C56 C55 124.6(15) . . ?
C57 C56 H56 117.7 . . ?
C56 C57 C58 115.4(15) . . ?
C56 C57 C59 122.5(14) . . ?
C58 C57 C59 122.1(14) . . ?
O6 C58 C53 122.9(14) . . ?
O6 C58 C57 115.7(14) . . ?
C53 C58 C57 121.4(15) . . ?
C57 C59 H59A 109.1 . . ?
C57 C59 H59B 109.1 . . ?
C57 C59 C60 112.7(12) . . ?
H59A C59 H59B 107.8 . . ?
C60 C59 H59A 109.1 . . ?
C60 C59 H59B 109.1 . . ?
C61 C60 C59 121.8(15) . . ?
C61 C60 C65 118.2(15) . . ?
C65 C60 C59 119.9(13) . . ?
C60 C61 H61 117.5 . . ?
C60 C61 C62 125.1(16) . . ?
C62 C61 H61 117.5 . . ?
C61 C62 C63 116.2(14) . . ?
C61 C62 C81 124.3(15) . . ?
C63 C62 C81 119.4(14) . . ?
C62 C63 H63 119.4 . . ?
C64 C63 C62 121.2(15) . . ?
C64 C63 H63 119.4 . . ?
C63 C64 C66 119.9(14) . . ?
C65 C64 C63 119.5(15) . . ?
C65 C64 C66 120.5(14) . . ?
O7 C65 C60 120.5(14) . . ?
O7 C65 C64 119.5(14) . . ?
C64 C65 C60 119.7(15) . . ?
C64 C66 H66A 108.8 . . ?
C64 C66 H66B 108.8 . . ?
C64 C66 C67 113.6(12) . . ?
H66A C66 H66B 107.7 . . ?
C67 C66 H66A 108.9 . . ?
C67 C66 H66B 108.8 . . ?
C68 C67 C66 121.4(15) . . ?
C68 C67 C72 117.0(14) . . ?
C72 C67 C66 121.5(14) . . ?
C67 C68 H68 119.2 . . ?
C67 C68 C69 121.7(15) . . ?
C69 C68 H68 119.2 . . ?
C68 C69 C85 119.6(16) . . ?
C70 C69 C68 119.1(14) . . ?
C70 C69 C85 121.3(16) . . ?
C69 C70 H70 119.2 . . ?
C69 C70 C71 121.6(15) . . ?
C71 C70 H70 119.2 . . ?
C70 C71 C45 123.1(15) . . ?
C70 C71 C72 120.2(14) . . ?
C72 C71 C45 116.7(14) . . ?
O8 C72 C67 117.5(14) . . ?
O8 C72 C71 122.3(14) . . ?
C71 C72 C67 120.2(14) . . ?
C48 C73 C74 114.6(13) . . ?
C48 C73 C75 108.4(12) . . ?
C48 C73 C76 108.2(12) . . ?
C74 C73 C76 107.9(13) . . ?
C75 C73 C74 109.8(12) . . ?
C75 C73 C76 107.8(12) . . ?
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 . . ?
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 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C55 C77 C78 112.5(17) . . ?
C55 C77 C80 108.3(17) . . ?
C55 C77 C78A 105(4) . . ?
C55 C77 C79A 107(4) . . ?
C55 C77 C80A 117(4) . . ?
C79 C77 C55 112.5(17) . . ?
C79 C77 C78 108.1(18) . . ?
C79 C77 C80 113.8(18) . . ?
C80 C77 C78 101.2(16) . . ?
C79A C77 C78A 108(3) . . ?
C80A C77 C78A 108(3) . . ?
C80A C77 C79A 112(3) . . ?
C62 C81 C83 108.4(15) . . ?
C62 C81 C84 110.1(15) . . ?
C62 C81 C82A 111(4) . . ?
C62 C81 C83A 109(4) . . ?
C62 C81 C84A 109(4) . . ?
C82 C81 C62 114.1(15) . . ?
C82 C81 C83 107.3(16) . . ?
C82 C81 C84 105.6(15) . . ?
C84 C81 C83 111.3(16) . . ?
C82A C81 C83A 110(3) . . ?
C82A C81 C84A 109(3) . . ?
C84A C81 C83A 108(3) . . ?
C69 C85 C87 112.9(13) . . ?
C86 C85 C69 112.1(14) . . ?
C86 C85 C87 108.4(13) . . ?
C86 C85 C88 108.7(13) . . ?
C88 C85 C69 107.5(13) . . ?
C88 C85 C87 107.0(13) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C90 C89 C94 119.9(14) . . ?
C90 C89 C116 121.8(13) . . ?
C94 C89 C116 118.2(13) . . ?
C89 C90 H90 118.1 . . ?
C89 C90 C91 123.7(14) . . ?
C91 C90 H90 118.1 . . ?
C90 C91 C117 121.0(12) . . ?
C92 C91 C90 113.9(13) . . ?
C92 C91 C117 125.0(13) . . ?
C91 C92 H92 117.5 . . ?
C93 C92 C91 124.9(14) . . ?
C93 C92 H92 117.5 . . ?
C92 C93 C94 118.9(14) . . ?
C92 C93 C95 120.2(13) . . ?
C94 C93 C95 120.7(13) . . ?
O9 C94 C89 120.1(13) . . ?
O9 C94 C93 121.4(13) . . ?
C89 C94 C93 118.5(14) . . ?
C93 C95 H95A 109.4 . . ?
C93 C95 H95B 109.4 . . ?
C93 C95 C96 111.2(12) . . ?
H95A C95 H95B 108.0 . . ?
C96 C95 H95A 109.4 . . ?
C96 C95 H95B 109.4 . . ?
C97 C96 C95 118.4(16) . . ?
C101 C96 C95 122.1(15) . . ?
C101 C96 C97 119.4(14) . . ?
C96 C97 H97 118.6 . . ?
C98 C97 C96 122.8(15) . . ?
C98 C97 H97 118.6 . . ?
C97 C98 C99 114.1(16) . . ?
C97 C98 C121 124.8(16) . . ?
C99 C98 C121 121.1(17) . . ?
C98 C99 H99 116.9 . . ?
C98 C99 C100 126.1(15) . . ?
C100 C99 H99 116.9 . . ?
C99 C100 C102 120.3(15) . . ?
C101 C100 C99 118.1(14) . . ?
C101 C100 C102 121.6(14) . . ?
O10 C101 C96 118.5(15) . . ?
O10 C101 C100 122.1(14) . . ?
C100 C101 C96 119.4(15) . . ?
C100 C102 H10A 109.0 . . ?
C100 C102 H10B 109.0 . . ?
C100 C102 C103 112.8(13) . . ?
H10A C102 H10B 107.8 . . ?
C103 C102 H10A 109.0 . . ?
C103 C102 H10B 109.0 . . ?
C104 C103 C102 124.2(15) . . ?
C104 C103 C108 116.1(16) . . ?
C108 C103 C102 119.7(15) . . ?
C103 C104 H104 117.0 . . ?
C105 C104 C103 126.0(17) . . ?
C105 C104 H104 117.0 . . ?
C104 C105 C106 116.8(16) . . ?
C104 C105 C125 123.6(16) . . ?
C106 C105 C125 119.6(16) . . ?
C105 C106 H106 119.4 . . ?
C107 C106 C105 121.1(16) . . ?
C107 C106 H106 119.4 . . ?
C106 C107 C108 121.6(16) . . ?
C106 C107 C109 121.2(15) . . ?
C108 C107 C109 116.9(15) . . ?
O11 C108 C103 120.2(15) . . ?
O11 C108 C107 121.5(16) . . ?
C107 C108 C103 118.3(17) . . ?
C107 C109 H10C 109.7 . . ?
C107 C109 H10D 109.7 . . ?
H10C C109 H10D 108.2 . . ?
C110 C109 C107 109.9(13) . . ?
C110 C109 H10C 109.7 . . ?
C110 C109 H10D 109.7 . . ?
C111 C110 C109 121.6(14) . . ?
C111 C110 C115 117.7(15) . . ?
C115 C110 C109 120.3(14) . . ?
C110 C111 H111 117.2 . . ?
C110 C111 C112 125.6(15) . . ?
C112 C111 H111 117.2 . . ?
C111 C112 C113 114.9(15) . . ?
C111 C112 C129 121.6(15) . . ?
C113 C112 C129 123.5(15) . . ?
C112 C113 H113 117.6 . . ?
C112 C113 C114 124.8(15) . . ?
C114 C113 H113 117.6 . . ?
C113 C114 C115 116.0(15) . . ?
C113 C114 C116 122.3(14) . . ?
C115 C114 C116 120.6(14) . . ?
O12 C115 C110 121.4(13) . . ?
O12 C115 C114 118.1(14) . . ?
C110 C115 C114 120.4(15) . . ?
C89 C116 C116 112.7(15) . 5_656 ?
C89 C116 H116 108.7 . . ?
C114 C116 C89 108.1(13) . . ?
C114 C116 C116 109.9(15) . 5_656 ?
C114 C116 H116 108.7 . . ?
C116 C116 H116 108.7 5_656 . ?
C118 C117 C91 110.4(12) . . ?
C118 C117 C119 107.8(12) . . ?
C119 C117 C91 109.7(12) . . ?
C120 C117 C91 105.7(12) . . ?
C120 C117 C118 110.9(13) . . ?
C120 C117 C119 112.3(12) . . ?
C117 C118 H11A 109.5 . . ?
C117 C118 H11B 109.5 . . ?
C117 C118 H11C 109.5 . . ?
H11A C118 H11B 109.5 . . ?
H11A C118 H11C 109.5 . . ?
H11B C118 H11C 109.5 . . ?
C117 C119 H11D 109.5 . . ?
C117 C119 H11E 109.5 . . ?
C117 C119 H11F 109.5 . . ?
H11D C119 H11E 109.5 . . ?
H11D C119 H11F 109.5 . . ?
H11E C119 H11F 109.5 . . ?
C117 C120 H12A 109.5 . . ?
C117 C120 H12B 109.5 . . ?
C117 C120 H12C 109.5 . . ?
H12A C120 H12B 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C122 C121 C98 111.5(14) . . ?
C123 C121 C98 109.7(14) . . ?
C123 C121 C122 108.4(14) . . ?
C124 C121 C98 108.5(13) . . ?
C124 C121 C122 108.9(14) . . ?
C124 C121 C123 109.9(13) . . ?
C121 C122 H12D 109.5 . . ?
C121 C122 H12E 109.5 . . ?
C121 C122 H12F 109.5 . . ?
H12D C122 H12E 109.5 . . ?
H12D C122 H12F 109.5 . . ?
H12E C122 H12F 109.5 . . ?
C121 C123 H12G 109.5 . . ?
C121 C123 H12H 109.5 . . ?
C121 C123 H12I 109.5 . . ?
H12G C123 H12H 109.5 . . ?
H12G C123 H12I 109.5 . . ?
H12H C123 H12I 109.5 . . ?
C121 C124 H12J 109.5 . . ?
C121 C124 H12K 109.5 . . ?
C121 C124 H12L 109.5 . . ?
H12J C124 H12K 109.5 . . ?
H12J C124 H12L 109.5 . . ?
H12K C124 H12L 109.5 . . ?
C105 C125 C128 109.4(17) . . ?
C105 C125 C12C 104(3) . . ?
C126 C125 C105 104.9(16) . . ?
C126 C125 C127 111.0(17) . . ?
C126 C125 C128 110.0(16) . . ?
C127 C125 C105 113.1(17) . . ?
C127 C125 C128 108.3(18) . . ?
C12A C125 C105 118(4) . . ?
C12A C125 C12B 112(3) . . ?
C12A C125 C12C 108(3) . . ?
C12B C125 C105 108(3) . . ?
C12B C125 C12C 107(2) . . ?
C112 C129 C130 104.6(17) . . ?
C112 C129 C131 113.1(18) . . ?
C112 C129 C1G 110(3) . . ?
C112 C129 C1I 107(3) . . ?
C131 C129 C130 102.1(17) . . ?
C132 C129 C112 108.5(18) . . ?
C132 C129 C130 117.6(19) . . ?
C132 C129 C131 110.9(18) . . ?
C1G C129 C1I 105(2) . . ?
C1H C129 C112 113(3) . . ?
C1H C129 C1G 113(3) . . ?
C1H C129 C1I 110(2) . . ?
O16 C133 H13A 108.8 . . ?
O16 C133 H13B 108.8 . . ?
O16 C133 C134 113.7(13) . . ?
H13A C133 H13B 107.7 . . ?
C134 C133 H13A 108.8 . . ?
C134 C133 H13B 108.8 . . ?
N1 C134 C133 113.1(14) . . ?
N1 C134 C135 124.6(15) . . ?
C135 C134 C133 122.2(16) . . ?
C134 C135 H135 123.6 . . ?
C136 C135 C134 112.8(15) . . ?
C136 C135 H135 123.6 . . ?
C135 C136 H136 118.5 . . ?
C137 C136 C135 122.9(15) . . ?
C137 C136 H136 118.5 . . ?
C136 C137 H137 121.4 . . ?
C136 C137 C138 117.3(15) . . ?
C138 C137 H137 121.4 . . ?
N1 C138 C137 120.1(15) . . ?
N1 C138 H138 120.0 . . ?
C137 C138 H138 120.0 . . ?
O17 C139 H13C 109.7 . . ?
O17 C139 H13D 109.7 . . ?
O17 C139 C140 109.7(12) . . ?
H13C C139 H13D 108.2 . . ?
C140 C139 H13C 109.7 . . ?
C140 C139 H13D 109.7 . . ?
N2 C140 C139 114.3(13) . . ?
N2 C140 C141 123.5(14) . . ?
C141 C140 C139 121.8(13) . . ?
C140 C141 H141 122.0 . . ?
C142 C141 C140 116.1(15) . . ?
C142 C141 H141 122.0 . . ?
C141 C142 H142 120.9 . . ?
C143 C142 C141 118.2(15) . . ?
C143 C142 H142 120.9 . . ?
C142 C143 H143 120.0 . . ?
C142 C143 C144 119.9(15) . . ?
C144 C143 H143 120.0 . . ?
N2 C144 C143 120.3(16) . . ?
N2 C144 H144 119.9 . . ?
C143 C144 H144 119.9 . . ?
O19 C148 N4 122.1(15) . . ?
O19 C148 H148 118.9 . . ?
N4 C148 H148 118.9 . . ?
N4 C149 H14C 109.5 . . ?
N4 C149 H14D 109.5 . . ?
N4 C149 H14E 109.5 . . ?
H14C C149 H14D 109.5 . . ?
H14C C149 H14E 109.5 . . ?
H14D C149 H14E 109.5 . . ?
N4 C150 H15A 109.5 . . ?
N4 C150 H15B 109.5 . . ?
N4 C150 H15C 109.5 . . ?
H15A C150 H15B 109.5 . . ?
H15A C150 H15C 109.5 . . ?
H15B C150 H15C 109.5 . . ?
O20 C151 N5 120.5(15) . . ?
O20 C151 H151 119.8 . . ?
N5 C151 H151 119.8 . . ?
N5 C152 H15D 109.5 . . ?
N5 C152 H15E 109.5 . . ?
N5 C152 H15F 109.5 . . ?
H15D C152 H15E 109.5 . . ?
H15D C152 H15F 109.5 . . ?
H15E C152 H15F 109.5 . . ?
N5 C153 H15G 109.5 . . ?
N5 C153 H15H 109.5 . . ?
N5 C153 H15I 109.5 . . ?
H15G C153 H15H 109.5 . . ?
H15G C153 H15I 109.5 . . ?
H15H C153 H15I 109.5 . . ?
O21 C154 H15J 109.5 . . ?
O21 C154 H15K 109.5 . . ?
O21 C154 H15L 109.5 . . ?
H15J C154 H15K 109.5 . . ?
H15J C154 H15L 109.5 . . ?
H15K C154 H15L 109.5 . . ?
O22 C155 H15M 109.5 . . ?
O22 C155 H15N 109.5 . . ?
O22 C155 H15O 109.5 . . ?
H15M C155 H15N 109.5 . . ?
H15M C155 H15O 109.5 . . ?
H15N C155 H15O 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 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 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C125 C126 H12M 109.5 . . ?
C125 C126 H12N 109.5 . . ?
C125 C126 H12O 109.5 . . ?
H12M C126 H12N 109.5 . . ?
H12M C126 H12O 109.5 . . ?
H12N C126 H12O 109.5 . . ?
C125 C127 H12P 109.5 . . ?
C125 C127 H12Q 109.5 . . ?
C125 C127 H12R 109.5 . . ?
H12P C127 H12Q 109.5 . . ?
H12P C127 H12R 109.5 . . ?
H12Q C127 H12R 109.5 . . ?
C125 C128 H12S 109.5 . . ?
C125 C128 H12T 109.5 . . ?
C125 C128 H12U 109.5 . . ?
H12S C128 H12T 109.5 . . ?
H12S C128 H12U 109.5 . . ?
H12T C128 H12U 109.5 . . ?
C129 C130 H13E 109.5 . . ?
C129 C130 H13F 109.5 . . ?
C129 C130 H13G 109.5 . . ?
H13E C130 H13F 109.5 . . ?
H13E C130 H13G 109.5 . . ?
H13F C130 H13G 109.5 . . ?
C129 C131 H13H 109.5 . . ?
C129 C131 H13I 109.5 . . ?
C129 C131 H13J 109.5 . . ?
H13H C131 H13I 109.5 . . ?
H13H C131 H13J 109.5 . . ?
H13I C131 H13J 109.5 . . ?
C129 C132 H13K 109.5 . . ?
C129 C132 H13L 109.5 . . ?
C129 C132 H13M 109.5 . . ?
H13K C132 H13L 109.5 . . ?
H13K C132 H13M 109.5 . . ?
H13L C132 H13M 109.5 . . ?
O18 C145 N3 125.8(17) . . ?
O18 C145 H145 117.1 . . ?
N3 C145 H145 117.1 . . ?
N3 C146 H14F 109.5 . . ?
N3 C146 H14G 109.5 . . ?
N3 C146 H14H 109.5 . . ?
H14F C146 H14G 109.5 . . ?
H14F C146 H14H 109.5 . . ?
H14G C146 H14H 109.5 . . ?
N3 C147 H14I 109.5 . . ?
N3 C147 H14J 109.5 . . ?
N3 C147 H14K 109.5 . . ?
H14I C147 H14J 109.5 . . ?
H14I C147 H14K 109.5 . . ?
H14J C147 H14K 109.5 . . ?
O18 C1A N3 123(2) . . ?
O18 C1A H1A 118.7 . . ?
N3 C1A H1A 118.7 . . ?
N3 C1B H1BA 109.5 . . ?
N3 C1B H1BB 109.5 . . ?
N3 C1B H1BC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
N3 C1C H1CA 109.5 . . ?
N3 C1C H1CB 109.5 . . ?
N3 C1C H1CC 109.5 . . ?
H1CA C1C H1CB 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?
C129 C1G H1GA 109.5 . . ?
C129 C1G H1GB 109.5 . . ?
C129 C1G H1GC 109.5 . . ?
H1GA C1G H1GB 109.5 . . ?
H1GA C1G H1GC 109.5 . . ?
H1GB C1G H1GC 109.5 . . ?
C129 C1H H1HA 109.5 . . ?
C129 C1H H1HB 109.5 . . ?
C129 C1H H1HC 109.5 . . ?
H1HA C1H H1HB 109.5 . . ?
H1HA C1H H1HC 109.5 . . ?
H1HB C1H H1HC 109.5 . . ?
C129 C1I H1IA 109.5 . . ?
C129 C1I H1IB 109.5 . . ?
C129 C1I H1IC 109.5 . . ?
H1IA C1I H1IB 109.5 . . ?
H1IA C1I H1IC 109.5 . . ?
H1IB C1I H1IC 109.5 . . ?
C125 C12A H12V 109.5 . . ?
C125 C12A H12W 109.5 . . ?
C125 C12A H12X 109.5 . . ?
H12V C12A H12W 109.5 . . ?
H12V C12A H12X 109.5 . . ?
H12W C12A H12X 109.5 . . ?
C125 C12B H12Y 109.5 . . ?
C125 C12B H 109.5 . . ?
C125 C12B HA 109.5 . . ?
H12Y C12B H 109.5 . . ?
H12Y C12B HA 109.5 . . ?
H C12B HA 109.5 . . ?
C125 C12C H12Z 109.5 . . ?
C125 C12C HB 109.5 . . ?
C125 C12C HC 109.5 . . ?
H12Z C12C HB 109.5 . . ?
H12Z C12C HC 109.5 . . ?
HB C12C HC 109.5 . . ?
C37 C38A H38D 109.5 . . ?
C37 C38A H38E 109.5 . . ?
C37 C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C37 C39A H39D 109.5 . . ?
C37 C39A H39E 109.5 . . ?
C37 C39A H39F 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C37 C40A H40D 109.5 . . ?
C37 C40A H40E 109.5 . . ?
C37 C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C77 C78A H78D 109.5 . . ?
C77 C78A H78E 109.5 . . ?
C77 C78A H78F 109.5 . . ?
H78D C78A H78E 109.5 . . ?
H78D C78A H78F 109.5 . . ?
H78E C78A H78F 109.5 . . ?
C77 C79A H79D 109.5 . . ?
C77 C79A H79E 109.5 . . ?
C77 C79A H79F 109.5 . . ?
H79D C79A H79E 109.5 . . ?
H79D C79A H79F 109.5 . . ?
H79E C79A H79F 109.5 . . ?
C77 C80A H80D 109.5 . . ?
C77 C80A H80E 109.5 . . ?
C77 C80A H80F 109.5 . . ?
H80D C80A H80E 109.5 . . ?
H80D C80A H80F 109.5 . . ?
H80E C80A H80F 109.5 . . ?
C81 C82A H82D 109.5 . . ?
C81 C82A H82E 109.5 . . ?
C81 C82A H82F 109.5 . . ?
H82D C82A H82E 109.5 . . ?
H82D C82A H82F 109.5 . . ?
H82E C82A H82F 109.5 . . ?
C81 C83A H83D 109.5 . . ?
C81 C83A H83E 109.5 . . ?
C81 C83A H83F 109.5 . . ?
H83D C83A H83E 109.5 . . ?
H83D C83A H83F 109.5 . . ?
H83E C83A H83F 109.5 . . ?
C81 C84A H84D 109.5 . . ?
C81 C84A H84E 109.5 . . ?
C81 C84A H84F 109.5 . . ?
H84D C84A H84E 109.5 . . ?
H84D C84A H84F 109.5 . . ?
H84E C84A H84F 109.5 . . ?
C04R N01E C05B 117.8(16) . . ?
C050 N01E C04R 118.1(17) . . ?
C050 N01E C05B 123.6(17) . . ?
N01E C04R H04D 109.5 . . ?
N01E C04R H04E 109.5 . . ?
N01E C04R H04F 109.5 . . ?
H04D C04R H04E 109.5 . . ?
H04D C04R H04F 109.5 . . ?
H04E C04R H04F 109.5 . . ?
N01E C05B H05D 109.5 . . ?
N01E C05B H05E 109.5 . . ?
N01E C05B H05F 109.5 . . ?
H05D C05B H05E 109.5 . . ?
H05D C05B H05F 109.5 . . ?
H05E C05B H05F 109.5 . . ?
O044 C050 N01E 118(2) . . ?
O044 C050 H050 121.2 . . ?
N01E C050 H050 121.2 . . ?
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
Mn1 O1 1.922(9) . ?
Mn1 O2 1.889(10) . ?
Mn1 O3 1.918(10) . ?
Mn1 O4 1.914(10) . ?
Mn1 O13 2.083(8) . ?
Mn2 O5 1.941(9) . ?
Mn2 O6 1.923(9) . ?
Mn2 O7 1.937(9) . ?
Mn2 O8 1.945(9) . ?
Mn2 O14 2.195(9) . ?
Mn2 O18 2.234(11) . ?
Mn3 O9 1.893(9) . ?
Mn3 O10 1.957(9) . ?
Mn3 O11 1.976(9) . ?
Mn3 O12 1.918(9) . ?
Mn3 O15 2.111(9) . ?
Mn4 O8 2.129(10) . ?
Mn4 O13 2.190(9) . ?
Mn4 O16 2.140(9) . ?
Mn4 O19 2.194(10) . ?
Mn4 O21 2.205(10) . ?
Mn5 O4 2.518(9) . ?
Mn5 O5 2.114(9) . ?
Mn5 O13 2.167(10) . ?
Mn5 O17 2.149(9) . ?
Mn5 O20 2.178(12) . ?
Mn5 O22 2.226(10) . ?
Mn6 O7 2.297(9) . ?
Mn6 O11 2.194(9) . ?
Mn6 O14 1.877(9) . ?
Mn6 O15 1.898(9) . ?
Mn6 O16 1.952(10) . ?
Mn6 N1 2.040(12) . ?
Mn7 O6 2.272(10) . ?
Mn7 O10 2.168(9) . ?
Mn7 O14 1.878(9) . ?
Mn7 O15 1.898(9) . ?
Mn7 O17 1.911(9) . ?
Mn7 N2 2.011(14) . ?
O1 C6 1.382(16) . ?
O01O C04Y 1.189(14) . ?
O2 C13 1.359(17) . ?
O3 C20 1.379(17) . ?
O4 C27 1.386(17) . ?
O5 C51 1.401(16) . ?
O6 C58 1.359(17) . ?
O7 C65 1.352(17) . ?
O8 C72 1.373(16) . ?
O9 C94 1.330(16) . ?
O10 C101 1.351(17) . ?
O11 C108 1.347(18) . ?
O12 C115 1.383(17) . ?
O16 C133 1.327(13) . ?
O17 C139 1.313(13) . ?
O18 C145 1.204(14) . ?
O18 C1A 1.191(19) . ?
O19 C148 1.207(13) . ?
O20 C151 1.214(17) . ?
O21 C154 1.425(13) . ?
O22 C155 1.423(13) . ?
N1 C134 1.359(14) . ?
N1 C138 1.351(14) . ?
N01H C04U 1.450(15) . ?
N01H C04Y 1.391(15) . ?
N01H C055 1.470(15) . ?
N2 C140 1.367(14) . ?
N2 C144 1.354(14) . ?
N3 C145 1.389(15) . ?
N3 C146 1.460(14) . ?
N3 C147 1.475(14) . ?
N3 C1A 1.440(18) . ?
N3 C1B 1.462(18) . ?
N3 C1C 1.480(18) . ?
N4 C148 1.382(14) . ?
N4 C149 1.474(13) . ?
N4 C150 1.450(13) . ?
N5 C151 1.402(12) . ?
N5 C152 1.451(11) . ?
N5 C153 1.455(12) . ?
C1 C2 1.386(19) . ?
C1 C6 1.406(14) . ?
C1 C28 1.495(19) . ?
C2 H2 0.9300 . ?
C2 C3 1.396(14) . ?
C3 C4 1.372(19) . ?
C3 C29 1.60(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.413(14) . ?
C04U H04A 0.9600 . ?
C04U H04B 0.9600 . ?
C04U H04C 0.9600 . ?
C04Y H04Y 0.9300 . ?
C5 C6 1.361(19) . ?
C5 C7 1.505(19) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.57(2) . ?
C8 C9 1.405(19) . ?
C8 C13 1.405(15) . ?
C9 H9 0.9300 . ?
C9 C10 1.414(15) . ?
C10 C11 1.36(2) . ?
C10 C33 1.57(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.401(15) . ?
C12 C13 1.40(2) . ?
C12 C14 1.46(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.54(2) . ?
C15 C16 1.394(19) . ?
C15 C20 1.388(15) . ?
C16 H16 0.9300 . ?
C16 C17 1.385(15) . ?
C17 C18 1.38(2) . ?
C17 C37 1.60(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.394(14) . ?
C19 C20 1.39(2) . ?
C19 C21 1.44(2) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.50(2) . ?
C22 C23 1.396(15) . ?
C22 C27 1.44(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.351(19) . ?
C24 C25 1.407(15) . ?
C24 C41 1.56(2) . ?
C25 H25 0.9300 . ?
C25 C26 1.415(19) . ?
C26 C27 1.403(15) . ?
C26 C28 1.523(19) . ?
C28 H28 0.9800 . ?
C28 C45 1.548(18) . ?
C29 C30 1.538(15) . ?
C29 C31 1.547(15) . ?
C29 C32 1.568(15) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.517(15) . ?
C33 C35 1.571(15) . ?
C33 C36 1.541(15) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.560(16) . ?
C37 C39 1.542(16) . ?
C37 C40 1.536(16) . ?
C37 C38A 1.54(2) . ?
C37 C39A 1.55(2) . ?
C37 C40A 1.55(2) . ?
C41 C42 1.534(15) . ?
C41 C43 1.568(15) . ?
C41 C44 1.542(15) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45 0.9800 . ?
C45 C46 1.513(19) . ?
C45 C71 1.55(2) . ?
C46 C47 1.363(19) . ?
C46 C51 1.44(2) . ?
C47 H47 0.9300 . ?
C47 C48 1.360(19) . ?
C48 C49 1.43(2) . ?
C48 C73 1.50(2) . ?
C49 H49 0.9300 . ?
C49 C50 1.379(19) . ?
C50 C51 1.385(19) . ?
C50 C52 1.56(2) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C53 1.56(2) . ?
C53 C54 1.37(2) . ?
C53 C58 1.38(2) . ?
C54 H54 0.9300 . ?
C54 C55 1.43(2) . ?
C055 H05A 0.9600 . ?
C055 H05B 0.9600 . ?
C055 H05C 0.9600 . ?
C55 C56 1.38(2) . ?
C55 C77 1.52(2) . ?
C56 H56 0.9300 . ?
C56 C57 1.38(2) . ?
C57 C58 1.47(2) . ?
C57 C59 1.52(2) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C60 1.54(2) . ?
C60 C61 1.37(2) . ?
C60 C65 1.42(2) . ?
C61 H61 0.9300 . ?
C61 C62 1.38(2) . ?
C62 C63 1.42(2) . ?
C62 C81 1.54(2) . ?
C63 H63 0.9300 . ?
C63 C64 1.42(2) . ?
C64 C65 1.39(2) . ?
C64 C66 1.53(2) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C66 C67 1.541(19) . ?
C67 C68 1.39(2) . ?
C67 C72 1.408(19) . ?
C68 H68 0.9300 . ?
C68 C69 1.40(2) . ?
C69 C70 1.35(2) . ?
C69 C85 1.57(2) . ?
C70 H70 0.9300 . ?
C70 C71 1.355(19) . ?
C71 C72 1.394(19) . ?
C73 C74 1.531(15) . ?
C73 C75 1.526(15) . ?
C73 C76 1.539(14) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 C78 1.571(18) . ?
C77 C79 1.497(17) . ?
C77 C80 1.557(17) . ?
C77 C78A 1.57(2) . ?
C77 C79A 1.55(2) . ?
C77 C80A 1.53(2) . ?
C81 C82 1.521(16) . ?
C81 C83 1.548(16) . ?
C81 C84 1.537(16) . ?
C81 C82A 1.54(2) . ?
C81 C83A 1.55(2) . ?
C81 C84A 1.54(2) . ?
C85 C86 1.512(15) . ?
C85 C87 1.584(15) . ?
C85 C88 1.517(15) . ?
C86 H86A 0.9600 . ?
C86 H86B 0.9600 . ?
C86 H86C 0.9600 . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C87 H87C 0.9600 . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C89 C90 1.374(19) . ?
C89 C94 1.402(19) . ?
C89 C116 1.53(2) . ?
C90 H90 0.9300 . ?
C90 C91 1.416(19) . ?
C91 C92 1.406(19) . ?
C91 C117 1.56(2) . ?
C92 H92 0.9300 . ?
C92 C93 1.364(19) . ?
C93 C94 1.42(2) . ?
C93 C95 1.494(19) . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C95 C96 1.55(2) . ?
C96 C97 1.43(2) . ?
C96 C101 1.39(2) . ?
C97 H97 0.9300 . ?
C97 C98 1.36(2) . ?
C98 C99 1.39(2) . ?
C98 C121 1.54(2) . ?
C99 H99 0.9300 . ?
C99 C100 1.39(2) . ?
C100 C101 1.37(2) . ?
C100 C102 1.50(2) . ?
C102 H10A 0.9700 . ?
C102 H10B 0.9700 . ?
C102 C103 1.50(2) . ?
C103 C104 1.41(2) . ?
C103 C108 1.46(2) . ?
C104 H104 0.9300 . ?
C104 C105 1.38(2) . ?
C105 C106 1.40(2) . ?
C105 C125 1.55(2) . ?
C106 H106 0.9300 . ?
C106 C107 1.40(2) . ?
C107 C108 1.42(2) . ?
C107 C109 1.53(2) . ?
C109 H10C 0.9700 . ?
C109 H10D 0.9700 . ?
C109 C110 1.53(2) . ?
C110 C111 1.37(2) . ?
C110 C115 1.40(2) . ?
C111 H111 0.9300 . ?
C111 C112 1.38(2) . ?
C112 C113 1.39(2) . ?
C112 C129 1.54(2) . ?
C113 H113 0.9300 . ?
C113 C114 1.40(2) . ?
C114 C115 1.43(2) . ?
C114 C116 1.52(2) . ?
C116 C116 1.53(3) 5_656 ?
C116 H116 0.9800 . ?
C117 C118 1.536(15) . ?
C117 C119 1.550(15) . ?
C117 C120 1.525(15) . ?
C118 H11A 0.9600 . ?
C118 H11B 0.9600 . ?
C118 H11C 0.9600 . ?
C119 H11D 0.9600 . ?
C119 H11E 0.9600 . ?
C119 H11F 0.9600 . ?
C120 H12A 0.9600 . ?
C120 H12B 0.9600 . ?
C120 H12C 0.9600 . ?
C121 C122 1.538(15) . ?
C121 C123 1.529(15) . ?
C121 C124 1.515(15) . ?
C122 H12D 0.9600 . ?
C122 H12E 0.9600 . ?
C122 H12F 0.9600 . ?
C123 H12G 0.9600 . ?
C123 H12H 0.9600 . ?
C123 H12I 0.9600 . ?
C124 H12J 0.9600 . ?
C124 H12K 0.9600 . ?
C124 H12L 0.9600 . ?
C125 C126 1.527(17) . ?
C125 C127 1.538(17) . ?
C125 C128 1.554(17) . ?
C125 C12A 1.54(2) . ?
C125 C12B 1.55(2) . ?
C125 C12C 1.56(2) . ?
C129 C130 1.559(17) . ?
C129 C131 1.549(17) . ?
C129 C132 1.473(17) . ?
C129 C1G 1.552(19) . ?
C129 C1H 1.521(19) . ?
C129 C1I 1.569(19) . ?
C133 H13A 0.9700 . ?
C133 H13B 0.9700 . ?
C133 C134 1.506(15) . ?
C134 C135 1.461(15) . ?
C135 H135 0.9300 . ?
C135 C136 1.452(16) . ?
C136 H136 0.9300 . ?
C136 C137 1.449(16) . ?
C137 H137 0.9300 . ?
C137 C138 1.457(15) . ?
C138 H138 0.9300 . ?
C139 H13C 0.9700 . ?
C139 H13D 0.9700 . ?
C139 C140 1.524(15) . ?
C140 C141 1.480(15) . ?
C141 H141 0.9300 . ?
C141 C142 1.476(15) . ?
C142 H142 0.9300 . ?
C142 C143 1.456(15) . ?
C143 H143 0.9300 . ?
C143 C144 1.474(15) . ?
C144 H144 0.9300 . ?
C148 H148 0.9300 . ?
C149 H14C 0.9600 . ?
C149 H14D 0.9600 . ?
C149 H14E 0.9600 . ?
C150 H15A 0.9600 . ?
C150 H15B 0.9600 . ?
C150 H15C 0.9600 . ?
C151 H151 0.9300 . ?
C152 H15D 0.9600 . ?
C152 H15E 0.9600 . ?
C152 H15F 0.9600 . ?
C153 H15G 0.9600 . ?
C153 H15H 0.9600 . ?
C153 H15I 0.9600 . ?
C154 H15J 0.9600 . ?
C154 H15K 0.9600 . ?
C154 H15L 0.9600 . ?
C155 H15M 0.9600 . ?
C155 H15N 0.9600 . ?
C155 H15O 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C126 H12M 0.9600 . ?
C126 H12N 0.9600 . ?
C126 H12O 0.9600 . ?
C127 H12P 0.9600 . ?
C127 H12Q 0.9600 . ?
C127 H12R 0.9600 . ?
C128 H12S 0.9600 . ?
C128 H12T 0.9600 . ?
C128 H12U 0.9600 . ?
C130 H13E 0.9600 . ?
C130 H13F 0.9600 . ?
C130 H13G 0.9600 . ?
C131 H13H 0.9600 . ?
C131 H13I 0.9600 . ?
C131 H13J 0.9600 . ?
C132 H13K 0.9600 . ?
C132 H13L 0.9600 . ?
C132 H13M 0.9600 . ?
C145 H145 0.9300 . ?
C146 H14F 0.9600 . ?
C146 H14G 0.9600 . ?
C146 H14H 0.9600 . ?
C147 H14I 0.9600 . ?
C147 H14J 0.9600 . ?
C147 H14K 0.9600 . ?
C1A H1A 0.9300 . ?
C1B H1BA 0.9600 . ?
C1B H1BB 0.9600 . ?
C1B H1BC 0.9600 . ?
C1C H1CA 0.9600 . ?
C1C H1CB 0.9600 . ?
C1C H1CC 0.9600 . ?
C1G H1GA 0.9600 . ?
C1G H1GB 0.9600 . ?
C1G H1GC 0.9600 . ?
C1H H1HA 0.9600 . ?
C1H H1HB 0.9600 . ?
C1H H1HC 0.9600 . ?
C1I H1IA 0.9600 . ?
C1I H1IB 0.9600 . ?
C1I H1IC 0.9600 . ?
C12A H12V 0.9600 . ?
C12A H12W 0.9600 . ?
C12A H12X 0.9600 . ?
C12B H12Y 0.9600 . ?
C12B H 0.9600 . ?
C12B HA 0.9600 . ?
C12C H12Z 0.9600 . ?
C12C HB 0.9600 . ?
C12C HC 0.9600 . ?
C38A H38D 0.9600 . ?
C38A H38E 0.9600 . ?
C38A H38F 0.9600 . ?
C39A H39D 0.9600 . ?
C39A H39E 0.9600 . ?
C39A H39F 0.9600 . ?
C40A H40D 0.9600 . ?
C40A H40E 0.9600 . ?
C40A H40F 0.9600 . ?
C78A H78D 0.9600 . ?
C78A H78E 0.9600 . ?
C78A H78F 0.9600 . ?
C79A H79D 0.9600 . ?
C79A H79E 0.9600 . ?
C79A H79F 0.9600 . ?
C80A H80D 0.9600 . ?
C80A H80E 0.9600 . ?
C80A H80F 0.9600 . ?
C82A H82D 0.9600 . ?
C82A H82E 0.9600 . ?
C82A H82F 0.9600 . ?
C83A H83D 0.9600 . ?
C83A H83E 0.9600 . ?
C83A H83F 0.9600 . ?
C84A H84D 0.9600 . ?
C84A H84E 0.9600 . ?
C84A H84F 0.9600 . ?
O044 C050 1.208(16) . ?
N01E C04R 1.454(16) . ?
N01E C05B 1.460(16) . ?
N01E C050 1.433(16) . ?
C04R H04D 0.9600 . ?
C04R H04E 0.9600 . ?
C04R H04F 0.9600 . ?
C05B H05D 0.9600 . ?
C05B H05E 0.9600 . ?
C05B H05F 0.9600 . ?
C050 H050 0.9300 . ?
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
Mn1 O1 C6 C1 -91.5(14) . . . . ?
Mn1 O1 C6 C5 90.1(14) . . . . ?
Mn1 O2 C13 C8 -89.5(16) . . . . ?
Mn1 O2 C13 C12 89.9(16) . . . . ?
Mn1 O3 C20 C15 -93.2(15) . . . . ?
Mn1 O3 C20 C19 89.2(16) . . . . ?
Mn1 O4 C27 C22 -88.8(14) . . . . ?
Mn1 O4 C27 C26 88.8(15) . . . . ?
Mn2 O5 C51 C46 -90.0(13) . . . . ?
Mn2 O5 C51 C50 88.2(14) . . . . ?
Mn2 O6 C58 C53 -90.2(16) . . . . ?
Mn2 O6 C58 C57 92.3(14) . . . . ?
Mn2 O7 C65 C60 -85.9(15) . . . . ?
Mn2 O7 C65 C64 87.2(16) . . . . ?
Mn2 O8 C72 C67 -90.0(13) . . . . ?
Mn2 O8 C72 C71 88.4(14) . . . . ?
Mn2 O18 C145 N3 173.4(11) . . . . ?
Mn2 O18 C1A N3 -171.0(19) . . . . ?
Mn3 O9 C94 C89 -89.8(14) . . . . ?
Mn3 O9 C94 C93 92.1(15) . . . . ?
Mn3 O10 C101 C96 -90.3(15) . . . . ?
Mn3 O10 C101 C100 89.0(16) . . . . ?
Mn3 O11 C108 C103 -89.2(16) . . . . ?
Mn3 O11 C108 C107 90.1(16) . . . . ?
Mn3 O12 C115 C110 -91.6(15) . . . . ?
Mn3 O12 C115 C114 91.5(14) . . . . ?
Mn4 O8 C72 C67 91.0(13) . . . . ?
Mn4 O8 C72 C71 -90.6(15) . . . . ?
Mn4 O16 C133 C134 -146.3(11) . . . . ?
Mn4 O19 C148 N4 170.4(10) . . . . ?
Mn5 O4 C27 C22 76.3(17) . . . . ?
Mn5 O4 C27 C26 -106.1(15) . . . . ?
Mn5 O5 C51 C46 92.9(14) . . . . ?
Mn5 O5 C51 C50 -88.9(14) . . . . ?
Mn5 O17 C139 C140 144.7(11) . . . . ?
Mn5 O20 C151 N5 178.4(11) . . . . ?
Mn6 O7 C65 C60 86(2) . . . . ?
Mn6 O7 C65 C64 -101.1(18) . . . . ?
Mn6 O11 C108 C103 76.2(18) . . . . ?
Mn6 O11 C108 C107 -104.5(16) . . . . ?
Mn6 O16 C133 C134 20.3(17) . . . . ?
Mn6 N1 C134 C133 8.7(18) . . . . ?
Mn6 N1 C134 C135 -173.5(13) . . . . ?
Mn6 N1 C138 C137 173.3(11) . . . . ?
Mn7 O6 C58 C53 88(2) . . . . ?
Mn7 O6 C58 C57 -89.5(18) . . . . ?
Mn7 O10 C101 C96 102.7(15) . . . . ?
Mn7 O10 C101 C100 -78.0(19) . . . . ?
Mn7 O17 C139 C140 -26.8(16) . . . . ?
Mn7 N2 C140 C139 -10.0(19) . . . . ?
Mn7 N2 C140 C141 162.8(15) . . . . ?
Mn7 N2 C144 C143 -158.1(13) . . . . ?
O1 Mn1 O2 C13 89.9(11) . . . . ?
O3 Mn1 O2 C13 -87.1(11) . . . . ?
O6 Mn7 O14 Mn2 2.8(3) . . . . ?
O6 Mn7 O14 Mn6 -99.0(4) . . . . ?
O6 Mn7 O15 Mn3 -171.7(4) . . . . ?
O6 Mn7 O15 Mn6 85.9(4) . . . . ?
O7 Mn6 O14 Mn2 -0.8(3) . . . . ?
O7 Mn6 O14 Mn7 100.5(4) . . . . ?
O7 Mn6 O15 Mn3 173.0(3) . . . . ?
O7 Mn6 O15 Mn7 -85.8(4) . . . . ?
O10 Mn3 O9 C94 -85.7(10) . . . . ?
O10 Mn7 O14 Mn2 176.9(3) . . . . ?
O10 Mn7 O14 Mn6 75.1(4) . . . . ?
O10 Mn7 O15 Mn3 4.6(4) . . . . ?
O10 Mn7 O15 Mn6 -97.8(4) . . . . ?
O11 Mn6 O14 Mn2 -175.6(3) . . . . ?
O11 Mn6 O14 Mn7 -74.3(4) . . . . ?
O11 Mn6 O15 Mn3 -1.0(4) . . . . ?
O11 Mn6 O15 Mn7 100.2(4) . . . . ?
O12 Mn3 O9 C94 89.3(10) . . . . ?
O13 Mn1 O2 C13 175.6(11) . . . . ?
O14 Mn6 O15 Mn3 -106.3(4) . . . . ?
O14 Mn6 O15 Mn7 -5.1(4) . . . . ?
O14 Mn7 O15 Mn3 107.6(4) . . . . ?
O14 Mn7 O15 Mn6 5.1(4) . . . . ?
O15 Mn3 O9 C94 -166.5(10) . . . . ?
O15 Mn6 O14 Mn2 -96.2(4) . . . . ?
O15 Mn6 O14 Mn7 5.2(4) . . . . ?
O15 Mn7 O14 Mn2 96.6(4) . . . . ?
O15 Mn7 O14 Mn6 -5.2(4) . . . . ?
O16 Mn6 O14 Mn2 90.6(4) . . . . ?
O16 Mn6 O14 Mn7 -168.1(4) . . . . ?
O16 C133 C134 N1 -19(2) . . . . ?
O16 C133 C134 C135 163.1(15) . . . . ?
O17 Mn7 O14 Mn2 -89.6(4) . . . . ?
O17 Mn7 O14 Mn6 168.6(4) . . . . ?
O17 C139 C140 N2 24(2) . . . . ?
O17 C139 C140 C141 -149.3(16) . . . . ?
N1 Mn6 O14 Mn2 28.8(18) . . . . ?
N1 Mn6 O14 Mn7 130.1(16) . . . . ?
N1 Mn6 O15 Mn3 88.5(5) . . . . ?
N1 Mn6 O15 Mn7 -170.3(4) . . . . ?
N1 C134 C135 C136 3(3) . . . . ?
N2 Mn7 O14 Mn2 -18.9(16) . . . . ?
N2 Mn7 O14 Mn6 -120.7(14) . . . . ?
N2 Mn7 O15 Mn3 -89.2(6) . . . . ?
N2 Mn7 O15 Mn6 168.4(5) . . . . ?
N2 C140 C141 C142 3(3) . . . . ?
C1 C2 C3 C4 2(2) . . . . ?
C1 C2 C3 C29 178.7(13) . . . . ?
C1 C28 C45 C46 -177.1(13) . . . . ?
C1 C28 C45 C71 -51.3(17) . . . . ?
C2 C1 C6 O1 -176.0(12) . . . . ?
C2 C1 C6 C5 2(2) . . . . ?
C2 C1 C28 C26 -93.6(16) . . . . ?
C2 C1 C28 C45 132.5(14) . . . . ?
C2 C3 C4 C5 -2(2) . . . . ?
C2 C3 C29 C30 179.9(15) . . . . ?
C2 C3 C29 C31 58.0(18) . . . . ?
C2 C3 C29 C32 -60.8(18) . . . . ?
C3 C4 C5 C6 2(2) . . . . ?
C3 C4 C5 C7 -179.9(13) . . . . ?
C4 C3 C29 C30 -3(2) . . . . ?
C4 C3 C29 C31 -125.2(16) . . . . ?
C4 C3 C29 C32 116.0(16) . . . . ?
C4 C5 C6 O1 175.8(12) . . . . ?
C4 C5 C6 C1 -3(2) . . . . ?
C4 C5 C7 C8 93.5(16) . . . . ?
C04U N01H C04Y O01O 178(2) . . . . ?
C5 C7 C8 C9 -91.2(16) . . . . ?
C5 C7 C8 C13 85.0(17) . . . . ?
C6 C1 C2 C3 -2(2) . . . . ?
C6 C1 C28 C26 85.0(17) . . . . ?
C6 C1 C28 C45 -49(2) . . . . ?
C6 C5 C7 C8 -88.9(17) . . . . ?
C7 C5 C6 O1 -2(2) . . . . ?
C7 C5 C6 C1 179.9(13) . . . . ?
C7 C8 C9 C10 174.4(13) . . . . ?
C7 C8 C13 O2 5(2) . . . . ?
C7 C8 C13 C12 -174.8(14) . . . . ?
C8 C9 C10 C11 2(2) . . . . ?
C8 C9 C10 C33 -178.8(14) . . . . ?
C9 C8 C13 O2 -179.3(13) . . . . ?
C9 C8 C13 C12 1(2) . . . . ?
C9 C10 C11 C12 -1(2) . . . . ?
C9 C10 C33 C34 -119.4(16) . . . . ?
C9 C10 C33 C35 122.6(17) . . . . ?
C9 C10 C33 C36 2(2) . . . . ?
C10 C11 C12 C13 0(2) . . . . ?
C10 C11 C12 C14 -178.3(15) . . . . ?
C11 C10 C33 C34 60.2(19) . . . . ?
C11 C10 C33 C35 -57.8(19) . . . . ?
C11 C10 C33 C36 -178.1(14) . . . . ?
C11 C12 C13 O2 -179.6(13) . . . . ?
C11 C12 C13 C8 0(2) . . . . ?
C11 C12 C14 C15 87.7(17) . . . . ?
C12 C14 C15 C16 -86.9(17) . . . . ?
C12 C14 C15 C20 86.2(17) . . . . ?
C13 C8 C9 C10 -2(2) . . . . ?
C13 C12 C14 C15 -90.3(18) . . . . ?
C14 C12 C13 O2 -2(2) . . . . ?
C14 C12 C13 C8 177.8(15) . . . . ?
C14 C15 C16 C17 173.5(14) . . . . ?
C14 C15 C20 O3 6(2) . . . . ?
C14 C15 C20 C19 -176.0(14) . . . . ?
C15 C16 C17 C18 2(2) . . . . ?
C15 C16 C17 C37 177.6(14) . . . . ?
C16 C15 C20 O3 179.4(13) . . . . ?
C16 C15 C20 C19 -3(2) . . . . ?
C16 C17 C18 C19 -2(2) . . . . ?
C16 C17 C37 C38 -126.3(17) . . . . ?
C16 C17 C37 C39 116.3(18) . . . . ?
C16 C17 C37 C40 -3(2) . . . . ?
C16 C17 C37 C38A -147(8) . . . . ?
C16 C17 C37 C39A 95(7) . . . . ?
C16 C17 C37 C40A -16(7) . . . . ?
C17 C18 C19 C20 0(2) . . . . ?
C17 C18 C19 C21 -175.1(14) . . . . ?
C18 C17 C37 C38 49(2) . . . . ?
C18 C17 C37 C39 -68.3(19) . . . . ?
C18 C17 C37 C40 172.3(15) . . . . ?
C18 C17 C37 C38A 28(8) . . . . ?
C18 C17 C37 C39A -90(7) . . . . ?
C18 C17 C37 C40A 159(7) . . . . ?
C18 C19 C20 O3 -179.5(13) . . . . ?
C18 C19 C20 C15 3(2) . . . . ?
C18 C19 C21 C22 85.6(17) . . . . ?
C19 C21 C22 C23 -87.7(18) . . . . ?
C19 C21 C22 C27 92.3(17) . . . . ?
C20 C15 C16 C17 0(2) . . . . ?
C20 C19 C21 C22 -88.9(18) . . . . ?
C21 C19 C20 O3 -5(2) . . . . ?
C21 C19 C20 C15 177.7(14) . . . . ?
C21 C22 C23 C24 174.7(14) . . . . ?
C21 C22 C27 O4 2(2) . . . . ?
C21 C22 C27 C26 -175.9(14) . . . . ?
C22 C23 C24 C25 4(2) . . . . ?
C22 C23 C24 C41 179.9(14) . . . . ?
C23 C22 C27 O4 -178.3(12) . . . . ?
C23 C22 C27 C26 4(2) . . . . ?
C23 C24 C25 C26 -2(2) . . . . ?
C23 C24 C41 C42 174.6(15) . . . . ?
C23 C24 C41 C43 53(2) . . . . ?
C23 C24 C41 C44 -65.5(18) . . . . ?
C24 C25 C26 C27 1(2) . . . . ?
C24 C25 C26 C28 -176.5(13) . . . . ?
C25 C24 C41 C42 -10(2) . . . . ?
C25 C24 C41 C43 -131.6(16) . . . . ?
C25 C24 C41 C44 110.1(16) . . . . ?
C25 C26 C27 O4 -179.6(12) . . . . ?
C25 C26 C27 C22 -2(2) . . . . ?
C25 C26 C28 C1 90.0(15) . . . . ?
C25 C26 C28 C45 -135.5(14) . . . . ?
C26 C28 C45 C46 52.1(17) . . . . ?
C26 C28 C45 C71 178.0(12) . . . . ?
C27 C22 C23 C24 -5(2) . . . . ?
C27 C26 C28 C1 -87.0(17) . . . . ?
C27 C26 C28 C45 48(2) . . . . ?
C28 C1 C2 C3 176.8(13) . . . . ?
C28 C1 C6 O1 5(2) . . . . ?
C28 C1 C6 C5 -176.3(14) . . . . ?
C28 C26 C27 O4 -3(2) . . . . ?
C28 C26 C27 C22 175.0(13) . . . . ?
C28 C45 C46 C47 44(2) . . . . ?
C28 C45 C46 C51 -136.0(13) . . . . ?
C28 C45 C71 C70 -41.9(19) . . . . ?
C28 C45 C71 C72 137.9(13) . . . . ?
C29 C3 C4 C5 -178.8(13) . . . . ?
C33 C10 C11 C12 179.9(14) . . . . ?
C37 C17 C18 C19 -177.8(14) . . . . ?
C41 C24 C25 C26 -177.6(13) . . . . ?
C45 C46 C47 C48 178.2(13) . . . . ?
C45 C46 C51 O5 1.0(19) . . . . ?
C45 C46 C51 C50 -177.1(13) . . . . ?
C45 C71 C72 O8 -2.8(19) . . . . ?
C45 C71 C72 C67 175.6(12) . . . . ?
C46 C45 C71 C70 85.7(17) . . . . ?
C46 C45 C71 C72 -94.4(15) . . . . ?
C46 C47 C48 C49 -1(2) . . . . ?
C46 C47 C48 C73 179.5(13) . . . . ?
C47 C46 C51 O5 -179.3(12) . . . . ?
C47 C46 C51 C50 3(2) . . . . ?
C47 C48 C49 C50 3(2) . . . . ?
C47 C48 C73 C74 176.7(14) . . . . ?
C47 C48 C73 C75 53.7(17) . . . . ?
C47 C48 C73 C76 -62.9(18) . . . . ?
C48 C49 C50 C51 -2(2) . . . . ?
C48 C49 C50 C52 177.8(13) . . . . ?
C49 C48 C73 C74 -2.7(19) . . . . ?
C49 C48 C73 C75 -125.8(14) . . . . ?
C49 C48 C73 C76 117.6(14) . . . . ?
C49 C50 C51 O5 -179.2(12) . . . . ?
C49 C50 C51 C46 -1(2) . . . . ?
C49 C50 C52 C53 84.9(17) . . . . ?
C50 C52 C53 C54 -94.3(17) . . . . ?
C50 C52 C53 C58 87.0(17) . . . . ?
C51 C46 C47 C48 -1(2) . . . . ?
C51 C50 C52 C53 -95.7(16) . . . . ?
C52 C50 C51 O5 1(2) . . . . ?
C52 C50 C51 C46 179.6(12) . . . . ?
C52 C53 C54 C55 178.7(14) . . . . ?
C52 C53 C58 O6 6(2) . . . . ?
C52 C53 C58 C57 -177.0(13) . . . . ?
C53 C54 C55 C56 0(2) . . . . ?
C53 C54 C55 C77 179.9(16) . . . . ?
C54 C53 C58 O6 -173.0(14) . . . . ?
C54 C53 C58 C57 4(2) . . . . ?
C54 C55 C56 C57 0(2) . . . . ?
C54 C55 C77 C78 134.9(19) . . . . ?
C54 C55 C77 C79 12(3) . . . . ?
C54 C55 C77 C80 -114.1(19) . . . . ?
C54 C55 C77 C78A 73(4) . . . . ?
C54 C55 C77 C79A -41(4) . . . . ?
C54 C55 C77 C80A -167(4) . . . . ?
C055 N01H C04Y O01O 16(3) . . . . ?
C55 C56 C57 C58 1(2) . . . . ?
C55 C56 C57 C59 -177.2(15) . . . . ?
C56 C55 C77 C78 -46(2) . . . . ?
C56 C55 C77 C79 -168(2) . . . . ?
C56 C55 C77 C80 65(2) . . . . ?
C56 C55 C77 C78A -107(4) . . . . ?
C56 C55 C77 C79A 139(4) . . . . ?
C56 C55 C77 C80A 12(5) . . . . ?
C56 C57 C58 O6 173.9(13) . . . . ?
C56 C57 C58 C53 -4(2) . . . . ?
C56 C57 C59 C60 92.5(17) . . . . ?
C57 C59 C60 C61 -82.1(18) . . . . ?
C57 C59 C60 C65 95.9(17) . . . . ?
C58 C53 C54 C55 -3(2) . . . . ?
C58 C57 C59 C60 -85.9(18) . . . . ?
C59 C57 C58 O6 -8(2) . . . . ?
C59 C57 C58 C53 174.9(15) . . . . ?
C59 C60 C61 C62 177.1(14) . . . . ?
C59 C60 C65 O7 -3(2) . . . . ?
C59 C60 C65 C64 -176.3(14) . . . . ?
C60 C61 C62 C63 0(2) . . . . ?
C60 C61 C62 C81 -176.6(16) . . . . ?
C61 C60 C65 O7 175.0(13) . . . . ?
C61 C60 C65 C64 2(2) . . . . ?
C61 C62 C63 C64 -1(2) . . . . ?
C61 C62 C81 C82 -162.5(17) . . . . ?
C61 C62 C81 C83 78(2) . . . . ?
C61 C62 C81 C84 -44(2) . . . . ?
C61 C62 C81 C82A 128(5) . . . . ?
C61 C62 C81 C83A 6(5) . . . . ?
C61 C62 C81 C84A -111(5) . . . . ?
C62 C63 C64 C65 2(2) . . . . ?
C62 C63 C64 C66 -175.5(13) . . . . ?
C63 C62 C81 C82 21(2) . . . . ?
C63 C62 C81 C83 -98.9(18) . . . . ?
C63 C62 C81 C84 139.1(16) . . . . ?
C63 C62 C81 C82A -49(5) . . . . ?
C63 C62 C81 C83A -171(4) . . . . ?
C63 C62 C81 C84A 72(5) . . . . ?
C63 C64 C65 O7 -175.3(13) . . . . ?
C63 C64 C65 C60 -2(2) . . . . ?
C63 C64 C66 C67 82.4(18) . . . . ?
C64 C66 C67 C68 -87.0(16) . . . . ?
C64 C66 C67 C72 88.5(17) . . . . ?
C65 C60 C61 C62 -1(2) . . . . ?
C65 C64 C66 C67 -94.7(18) . . . . ?
C66 C64 C65 O7 2(2) . . . . ?
C66 C64 C65 C60 174.9(14) . . . . ?
C66 C67 C68 C69 176.1(14) . . . . ?
C66 C67 C72 O8 5.4(19) . . . . ?
C66 C67 C72 C71 -173.0(12) . . . . ?
C67 C68 C69 C70 -2(2) . . . . ?
C67 C68 C69 C85 -179.9(14) . . . . ?
C68 C67 C72 O8 -178.9(12) . . . . ?
C68 C67 C72 C71 3(2) . . . . ?
C68 C69 C70 C71 0(2) . . . . ?
C68 C69 C85 C86 158.9(15) . . . . ?
C68 C69 C85 C87 36(2) . . . . ?
C68 C69 C85 C88 -81.7(18) . . . . ?
C69 C70 C71 C45 -176.9(14) . . . . ?
C69 C70 C71 C72 3(2) . . . . ?
C70 C69 C85 C86 -19(2) . . . . ?
C70 C69 C85 C87 -142.0(16) . . . . ?
C70 C69 C85 C88 100.2(18) . . . . ?
C70 C71 C72 O8 177.1(13) . . . . ?
C70 C71 C72 C67 -5(2) . . . . ?
C71 C45 C46 C47 -82.2(17) . . . . ?
C71 C45 C46 C51 97.5(16) . . . . ?
C72 C67 C68 C69 0(2) . . . . ?
C73 C48 C49 C50 -177.9(13) . . . . ?
C77 C55 C56 C57 -179.3(16) . . . . ?
C81 C62 C63 C64 176.5(15) . . . . ?
C85 C69 C70 C71 178.0(14) . . . . ?
C89 C90 C91 C92 -2(2) . . . . ?
C89 C90 C91 C117 174.8(14) . . . . ?
C90 C89 C94 O9 -176.4(13) . . . . ?
C90 C89 C94 C93 2(2) . . . . ?
C90 C89 C116 C114 -87.3(16) . . . . ?
C90 C89 C116 C116 34(2) . . . 5_656 ?
C90 C91 C92 C93 4(2) . . . . ?
C90 C91 C117 C118 147.8(14) . . . . ?
C90 C91 C117 C119 29.1(19) . . . . ?
C90 C91 C117 C120 -92.2(16) . . . . ?
C91 C92 C93 C94 -3(2) . . . . ?
C91 C92 C93 C95 -179.8(14) . . . . ?
C92 C91 C117 C118 -36(2) . . . . ?
C92 C91 C117 C119 -154.2(14) . . . . ?
C92 C91 C117 C120 84.5(17) . . . . ?
C92 C93 C94 O9 178.0(13) . . . . ?
C92 C93 C94 C89 0(2) . . . . ?
C92 C93 C95 C96 88.4(17) . . . . ?
C93 C95 C96 C97 -87.0(16) . . . . ?
C93 C95 C96 C101 89.3(17) . . . . ?
C94 C89 C90 C91 -1(2) . . . . ?
C94 C89 C116 C114 91.9(16) . . . . ?
C94 C89 C116 C116 -146.4(16) . . . 5_656 ?
C94 C93 C95 C96 -88.3(17) . . . . ?
C95 C93 C94 O9 -5(2) . . . . ?
C95 C93 C94 C89 176.7(13) . . . . ?
C95 C96 C97 C98 176.2(14) . . . . ?
C95 C96 C101 O10 3(2) . . . . ?
C95 C96 C101 C100 -176.4(13) . . . . ?
C96 C97 C98 C99 1(2) . . . . ?
C96 C97 C98 C121 178.5(14) . . . . ?
C97 C96 C101 O10 179.2(13) . . . . ?
C97 C96 C101 C100 0(2) . . . . ?
C97 C98 C99 C100 -1(2) . . . . ?
C97 C98 C121 C122 141.9(17) . . . . ?
C97 C98 C121 C123 22(2) . . . . ?
C97 C98 C121 C124 -98.1(19) . . . . ?
C98 C99 C100 C101 1(2) . . . . ?
C98 C99 C100 C102 -178.2(15) . . . . ?
C99 C98 C121 C122 -40(2) . . . . ?
C99 C98 C121 C123 -160.4(15) . . . . ?
C99 C98 C121 C124 79.6(19) . . . . ?
C99 C100 C101 O10 -179.4(13) . . . . ?
C99 C100 C101 C96 0(2) . . . . ?
C99 C100 C102 C103 86.0(17) . . . . ?
C100 C102 C103 C104 -90.4(18) . . . . ?
C100 C102 C103 C108 89.3(17) . . . . ?
C101 C96 C97 C98 0(2) . . . . ?
C101 C100 C102 C103 -92.8(18) . . . . ?
C102 C100 C101 O10 -1(2) . . . . ?
C102 C100 C101 C96 178.8(13) . . . . ?
C102 C103 C104 C105 179.0(15) . . . . ?
C102 C103 C108 O11 2(2) . . . . ?
C102 C103 C108 C107 -177.2(14) . . . . ?
C103 C104 C105 C106 -1(2) . . . . ?
C103 C104 C105 C125 178.7(15) . . . . ?
C104 C103 C108 O11 -178.2(13) . . . . ?
C104 C103 C108 C107 3(2) . . . . ?
C104 C105 C106 C107 0(2) . . . . ?
C104 C105 C125 C126 -104(2) . . . . ?
C104 C105 C125 C127 134.8(19) . . . . ?
C104 C105 C125 C128 14(2) . . . . ?
C104 C105 C125 C12A -14(4) . . . . ?
C104 C105 C125 C12B -142(3) . . . . ?
C104 C105 C125 C12C 106(3) . . . . ?
C105 C106 C107 C108 2(2) . . . . ?
C105 C106 C107 C109 -172.9(14) . . . . ?
C106 C105 C125 C126 75(2) . . . . ?
C106 C105 C125 C127 -46(2) . . . . ?
C106 C105 C125 C128 -166.8(17) . . . . ?
C106 C105 C125 C12A 165(3) . . . . ?
C106 C105 C125 C12B 38(3) . . . . ?
C106 C105 C125 C12C -75(3) . . . . ?
C106 C107 C108 O11 177.6(13) . . . . ?
C106 C107 C108 C103 -3(2) . . . . ?
C106 C107 C109 C110 88.9(17) . . . . ?
C107 C109 C110 C111 -74.6(19) . . . . ?
C107 C109 C110 C115 99.0(18) . . . . ?
C108 C103 C104 C105 -1(2) . . . . ?
C108 C107 C109 C110 -86.0(17) . . . . ?
C109 C107 C108 O11 -8(2) . . . . ?
C109 C107 C108 C103 171.8(13) . . . . ?
C109 C110 C111 C112 174.7(15) . . . . ?
C109 C110 C115 O12 2(2) . . . . ?
C109 C110 C115 C114 178.5(14) . . . . ?
C110 C111 C112 C113 4(2) . . . . ?
C110 C111 C112 C129 -177.2(16) . . . . ?
C111 C110 C115 O12 175.6(13) . . . . ?
C111 C110 C115 C114 -8(2) . . . . ?
C111 C112 C113 C114 -3(2) . . . . ?
C111 C112 C129 C130 117.8(19) . . . . ?
C111 C112 C129 C131 8(2) . . . . ?
C111 C112 C129 C132 -116(2) . . . . ?
C111 C112 C129 C1G -175(3) . . . . ?
C111 C112 C129 C1H 58(3) . . . . ?
C111 C112 C129 C1I -63(3) . . . . ?
C112 C113 C114 C115 -3(2) . . . . ?
C112 C113 C114 C116 -170.7(15) . . . . ?
C113 C112 C129 C130 -64(2) . . . . ?
C113 C112 C129 C131 -174.1(19) . . . . ?
C113 C112 C129 C132 62(2) . . . . ?
C113 C112 C129 C1G 3(3) . . . . ?
C113 C112 C129 C1H -124(3) . . . . ?
C113 C112 C129 C1I 116(3) . . . . ?
C113 C114 C115 O12 -174.7(13) . . . . ?
C113 C114 C115 C110 8(2) . . . . ?
C113 C114 C116 C89 72.2(18) . . . . ?
C113 C114 C116 C116 -51(2) . . . 5_656 ?
C115 C110 C111 C112 1(2) . . . . ?
C115 C114 C116 C89 -95.2(17) . . . . ?
C115 C114 C116 C116 141.4(17) . . . 5_656 ?
C116 C89 C90 C91 178.7(14) . . . . ?
C116 C89 C94 O9 4(2) . . . . ?
C116 C89 C94 C93 -177.5(13) . . . . ?
C116 C114 C115 O12 -7(2) . . . . ?
C116 C114 C115 C110 176.5(14) . . . . ?
C117 C91 C92 C93 -172.8(14) . . . . ?
C121 C98 C99 C100 -178.8(15) . . . . ?
C125 C105 C106 C107 -179.3(14) . . . . ?
C129 C112 C113 C114 178.3(16) . . . . ?
C133 C134 C135 C136 -179.7(16) . . . . ?
C134 N1 C138 C137 6(2) . . . . ?
C134 C135 C136 C137 -2(3) . . . . ?
C135 C136 C137 C138 3(3) . . . . ?
C136 C137 C138 N1 -5(2) . . . . ?
C138 N1 C134 C133 177.2(14) . . . . ?
C138 N1 C134 C135 -5(3) . . . . ?
C139 C140 C141 C142 174.8(16) . . . . ?
C140 N2 C144 C143 10(3) . . . . ?
C140 C141 C142 C143 -2(3) . . . . ?
C141 C142 C143 C144 5(3) . . . . ?
C142 C143 C144 N2 -9(3) . . . . ?
C144 N2 C140 C139 -179.5(16) . . . . ?
C144 N2 C140 C141 -7(3) . . . . ?
C149 N4 C148 O19 -2(2) . . . . ?
C150 N4 C148 O19 -177.3(14) . . . . ?
C152 N5 C151 O20 -176.8(16) . . . . ?
C153 N5 C151 O20 -12(3) . . . . ?
C146 N3 C145 O18 -5(3) . . . . ?
C147 N3 C145 O18 -176.1(18) . . . . ?
C1B N3 C1A O18 -2(7) . . . . ?
C1C N3 C1A O18 -169(5) . . . . ?
C04R N01E C050 O044 -178(2) . . . . ?
C05B N01E C050 O044 11(4) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.429 0.750 0.679 2263.3 910.2 '4 C12H28N4O4'
2 0.013 0.304 0.598 19.4 0.0 ?
3 -0.013 0.304 0.902 19.4 0.0 ?
4 0.000 0.320 0.750 19.1 3.3 ?
5 0.013 0.696 0.098 19.4 0.0 ?
6 0.000 0.680 0.250 19.1 3.3 ?
7 -0.013 0.696 0.402 19.4 0.0 ?
8 0.442 0.250 0.192 2263.3 910.2 '4 C12H28N4O4'
9 0.054 0.091 0.976 13.7 0.5 ?
10 0.054 0.909 0.476 13.7 0.5 ?
11 0.213 0.375 0.742 6.9 0.0 ?
12 0.213 0.625 0.242 6.9 0.0 ?
13 0.288 0.125 0.258 6.9 0.0 ?
14 0.288 0.875 0.758 6.9 0.0 ?
15 0.446 0.409 0.024 13.7 0.3 ?
16 0.446 0.591 0.524 13.7 0.3 ?
17 0.487 0.196 0.402 19.4 0.0 ?
18 0.487 0.804 0.902 19.4 0.0 ?
19 0.500 0.180 0.250 19.1 3.3 ?
20 0.500 0.820 0.750 19.1 3.3 ?
21 0.513 0.196 0.098 19.4 0.0 ?
22 0.513 0.804 0.598 19.4 0.0 ?
23 0.554 0.409 0.476 13.7 0.5 ?
24 0.554 0.591 0.976 13.7 0.5 ?
25 0.713 0.125 0.242 6.9 0.0 ?
26 0.713 0.875 0.742 6.9 0.0 ?
27 0.788 0.375 0.758 6.9 0.0 ?
28 0.788 0.625 0.258 6.9 0.0 ?
29 0.946 0.091 0.524 13.7 0.3 ?
30 0.946 0.909 0.024 13.7 0.3 ?
