#------------------------------------------------------------------------------
#$Date: 2019-11-25 21:10:18 +0200 (Mon, 25 Nov 2019) $
#$Revision: 241823 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/16/4131649.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_4131649
loop_
_publ_author_name
'Liu, Lujia'
'Zhou, Tian-You'
'Telfer, Shane G.'
_publ_section_title
;
 Modulating the Performance of an Asymmetric Organocatalyst by Tuning Its
 Spatial Environment in a Metal-Organic Framework.
;
_journal_issue                   39
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13936
_journal_page_last               13943
_journal_paper_doi               10.1021/jacs.7b07921
_journal_volume                  139
_journal_year                    2017
_chemical_formula_sum            'C61.5 H46 N O13.5 Zn4'
_chemical_formula_weight         1276.47
_space_group_crystal_system      cubic
_space_group_IT_number           200
_space_group_name_Hall           '-P 2 2 3'
_space_group_name_H-M_alt        'P m -3'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   29.9603(3)
_cell_length_b                   29.9603(3)
_cell_length_c                   29.9603(3)
_cell_measurement_reflns_used    53558
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.0
_cell_measurement_theta_min      6.61
_cell_volume                     26893.0(5)
_computing_cell_refinement       'FSProcess in Process-Auto (Rigaku, 1998)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'FSProcess in Process-Auto (Rigaku, 1998)'
_computing_molecular_graphics    'OLEX (Dolomanov, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Rigaku Spider'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0176
_diffrn_reflns_av_unetI/netI     0.0125
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            60444
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.115
_diffrn_reflns_theta_min         6.608
_diffrn_source                   'Rigaku MM007 rotating anode'
_exptl_absorpt_coefficient_mu    0.781
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3900
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.500
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.409
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         9235
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.409
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1615
_refine_ls_wR_factor_ref         0.1649
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8470
_reflns_number_total             9235
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b07921_si_002.cif
_cod_data_source_block           MUF-77-methyl-2
_cod_original_cell_volume        26892.9(8)
_cod_original_formula_sum        'C61.50 H46 N O13.50 Zn4'
_cod_database_code               4131649
_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.
;
_shelx_estimated_absorpt_t_min   0.696
_shelx_estimated_absorpt_t_max   0.696
loop_
_space_group_symop_operation_xyz
'x, y, z'
'z, x, y'
'y, z, x'
'-y, -z, x'
'z, -x, -y'
'-y, z, -x'
'-z, -x, y'
'-z, x, -y'
'y, -z, -x'
'-x, -y, z'
'x, -y, -z'
'-x, y, -z'
'-x, -y, -z'
'-z, -x, -y'
'-y, -z, -x'
'y, z, -x'
'-z, x, y'
'y, -z, x'
'z, x, -y'
'z, -x, y'
'-y, z, x'
'x, y, -z'
'-x, y, z'
'x, -y, z'
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
Zn1 Zn 0.32256(2) 0.0000 0.44670(2) 0.02934(12) Uani 1 2 d S T P . .
Zn2 Zn 0.24862(2) 0.05332(2) 0.5000 0.02997(12) Uani 1 2 d S T P . .
O1 O 0.28568(5) 0.0000 0.5000 0.0268(3) Uani 1 4 d S T P . .
O2 O 0.38481(5) 0.0000 0.46297(6) 0.0620(5) Uani 1 2 d S T P . .
O3 O 0.18639(5) 0.03687(6) 0.5000 0.0675(5) Uani 1 2 d S T P . .
O4 O 0.31213(4) 0.05267(4) 0.41093(4) 0.0587(3) Uani 1 1 d . . . . .
O5 O 0.25863(4) 0.08918(4) 0.44734(4) 0.0580(3) Uani 1 1 d . . . . .
C1 C 0.40390(9) 0.0000 0.5000 0.0484(7) Uani 1 4 d S T P . .
C2 C 0.45419(10) 0.0000 0.5000 0.0560(9) Uani 1 4 d DS T P A .
C3 C 0.47661(8) 0.0000 0.46014(10) 0.0856(11) Uani 1 2 d DS T P . .
H3 H 0.45992(17) 0.0000 0.43396(3) 0.103 Uiso 0.75 2 d DS U P . .
C4 C 0.16747(10) 0.0000 0.5000 0.0541(8) Uani 1 4 d S T P . .
C5 C 0.11777(11) 0.0000 0.5000 0.0753(12) Uani 1 4 d S T P . .
C6 C 0.09456(9) 0.03773(12) 0.5000 0.152(2) Uani 1 2 d S T P . .
H6 H 0.1098 0.0648 0.5000 0.183 Uiso 1 2 calc R U P . .
C7 C 0.04802(10) 0.03807(15) 0.5000 0.166(3) Uani 1 2 d S T P . .
H7 H 0.0329 0.0652 0.5000 0.199 Uiso 1 2 calc R U P . .
C8 C 0.02487(11) 0.0000 0.5000 0.1033(19) Uani 1 4 d S T P . .
C9 C 0.28577(5) 0.08439(5) 0.41536(5) 0.0499(4) Uani 1 1 d . . . . .
C10 C 0.28565(6) 0.11945(6) 0.38019(6) 0.0629(5) Uani 1 1 d . . . . .
C11 C 0.31812(8) 0.11903(8) 0.34731(8) 0.0851(8) Uani 1 1 d . . . . .
H11 H 0.3396 0.0966 0.3472 0.102 Uiso 1 1 calc R U . . .
C12 C 0.31900(8) 0.15179(8) 0.31441(8) 0.0967(9) Uani 1 1 d . . . . .
H12 H 0.3411 0.1514 0.2927 0.116 Uiso 1 1 calc R U . . .
C13 C 0.28677(7) 0.18516(7) 0.31406(7) 0.0764(7) Uani 1 1 d . . . . .
C14 C 0.25444(7) 0.18543(7) 0.34728(7) 0.0701(6) Uani 1 1 d . . . . .
C15 C 0.25378(6) 0.15287(6) 0.38033(6) 0.0670(6) Uani 1 1 d . . . . .
H15 H 0.2320 0.1536 0.4025 0.080 Uiso 1 1 calc R U . . .
C16 C 0.27798(7) 0.22380(7) 0.28378(7) 0.0768(7) Uani 1 1 d . . . . .
C17 C 0.23964(7) 0.24591(7) 0.29988(7) 0.0758(7) Uani 1 1 d . . . . .
C18 C 0.22167(7) 0.22327(7) 0.34161(7) 0.0782(7) Uani 1 1 d . . . . .
C19 C 0.22458(10) 0.25323(8) 0.38293(8) 0.1072(11) Uani 1 1 d . . . . .
H19A H 0.2107 0.2386 0.4078 0.161 Uiso 1 1 calc R U . . .
H19B H 0.2096 0.2809 0.3771 0.161 Uiso 1 1 calc R U . . .
H19C H 0.2553 0.2590 0.3898 0.161 Uiso 1 1 calc R U . . .
C20 C 0.17512(8) 0.20318(9) 0.33347(10) 0.1092(11) Uani 1 1 d . . . . .
H20A H 0.1762 0.1837 0.3080 0.164 Uiso 1 1 calc R U . . .
H20B H 0.1541 0.2268 0.3280 0.164 Uiso 1 1 calc R U . . .
H20C H 0.1660 0.1865 0.3593 0.164 Uiso 1 1 calc R U . . .
N51 N 0.4541(3) 0.0202(4) 0.4166(2) 0.100 Uiso 0.125 1 d G U P A -1
C52 C 0.4451(3) 0.0088(2) 0.3366(2) 0.100 Uiso 0.125 1 d G U P A -1
H52 H 0.4658 -0.0028 0.3140 0.150 Uiso 0.125 1 d G U P A -1
C55 C 0.4183(3) 0.0492(3) 0.3195(3) 0.100 Uiso 0.125 1 d G U P A -1
H55A H 0.4372 0.0675 0.3006 0.150 Uiso 0.125 1 d G U P A -1
O51 O 0.5133(3) 0.0328(3) 0.3696(3) 0.100 Uiso 0.125 1 d G U P A -1
H51 H 0.4278 0.0104 0.4155 0.120 Uiso 0.125 1 d G U P A -1
N52 N 0.4101(3) -0.0240(3) 0.3463(3) 0.100 Uiso 0.125 1 d G U P A -1
H52A H 0.4177 -0.0480 0.3326 0.150 Uiso 0.125 1 d G U P A -1
C51 C 0.4748(3) 0.0213(2) 0.3757(2) 0.100 Uiso 0.125 1 d G U P A -1
C53 C 0.3663(3) -0.0108(4) 0.3279(4) 0.100 Uiso 0.125 1 d G U P A -1
H53A H 0.3477 -0.0017 0.3524 0.150 Uiso 0.125 1 d G U P A -1
H53B H 0.3521 -0.0379 0.3115 0.150 Uiso 0.125 1 d G U P A -1
C54 C 0.3782(3) 0.0276(4) 0.2968(4) 0.100 Uiso 0.125 1 d G U P A -1
H54A H 0.3530 0.0479 0.2927 0.150 Uiso 0.125 1 d G U P A -1
H54B H 0.3881 0.0149 0.2677 0.150 Uiso 0.125 1 d G U P A -1
H55B H 0.4065 0.0673 0.3458 0.150 Uiso 0.125 1 d G U P A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
O2 Zn1 O4 107.25(5) . .
O2 Zn1 O4 107.25(5) . 24
O4 Zn1 O4 109.44(8) . 24
O2 Zn1 O1 110.04(6) . .
O4 Zn1 O1 111.34(4) . .
O4 Zn1 O1 111.35(4) 24 .
O3 Zn2 O5 106.99(5) . 22_556
O3 Zn2 O5 106.99(5) . .
O5 Zn2 O5 109.47(8) 22_556 .
O3 Zn2 O1 109.99(6) . .
O5 Zn2 O1 111.59(4) 22_556 .
O5 Zn2 O1 111.59(4) . .
Zn1 O1 Zn1 110.63(7) . 22_556
Zn1 O1 Zn2 108.951(5) . .
Zn1 O1 Zn2 108.952(5) 22_556 .
Zn1 O1 Zn2 108.951(5) . 11_556
Zn1 O1 Zn2 108.952(5) 22_556 11_556
Zn2 O1 Zn2 110.40(7) . 11_556
C1 O2 Zn1 131.92(16) . .
C4 O3 Zn2 131.98(17) . .
C9 O4 Zn1 131.90(11) . .
C9 O5 Zn2 130.94(10) . .
O2 C1 O2 125.5(3) . 22_556
O2 C1 C2 117.27(13) . .
O2 C1 C2 117.27(13) 22_556 .
C3 C2 C3 121.3(3) 22_556 .
C3 C2 C1 119.36(15) 22_556 .
C3 C2 C1 119.36(15) . .
C2 C3 C3 119.36(15) . 10_655
C2 C3 N51 120.5(4) . .
C3 C3 N51 115.2(4) 10_655 .
C2 C3 H3 118.1(3) . .
C3 C3 H3 122.5(3) 10_655 .
N51 C3 H3 23.0(4) . .
O3 C4 O3 125.7(3) . 11_556
O3 C4 C5 117.17(14) . .
O3 C4 C5 117.16(14) 11_556 .
C6 C5 C6 116.8(4) 11_556 .
C6 C5 C4 121.60(18) 11_556 .
C6 C5 C4 121.60(18) . .
C5 C6 C7 122.0(3) . .
C5 C6 H6 119.0 . .
C7 C6 H6 119.0 . .
C8 C7 C6 120.9(4) . .
C8 C7 H7 119.6 . .
C6 C7 H7 119.6 . .
C7 C8 C7 117.4(4) . 11_556
C7 C8 C8 121.30(19) . 13_556
C7 C8 C8 121.30(19) 11_556 13_556
O4 C9 O5 125.18(14) . .
O4 C9 C10 117.76(14) . .
O5 C9 C10 117.06(14) . .
C15 C10 C11 119.58(15) . .
C15 C10 C9 120.69(15) . .
C11 C10 C9 119.72(15) . .
C10 C11 C12 120.72(17) . .
C10 C11 H11 119.6 . .
C12 C11 H11 119.6 . .
C13 C12 C11 119.98(17) . .
C13 C12 H12 120.0 . .
C11 C12 H12 120.0 . .
C14 C13 C12 118.90(16) . .
C14 C13 C16 107.91(15) . .
C12 C13 C16 133.19(16) . .
C13 C14 C15 121.07(16) . .
C13 C14 C18 112.17(15) . .
C15 C14 C18 126.74(15) . .
C10 C15 C14 119.73(15) . .
C10 C15 H15 120.1 . .
C14 C15 H15 120.1 . .
C17 C16 C17 120.11(17) 2 .
C17 C16 C13 132.45(16) 2 .
C17 C16 C13 107.44(15) . .
C16 C17 C16 119.89(17) 3 .
C16 C17 C18 129.02(16) 3 .
C16 C17 C18 111.08(15) . .
C14 C18 C17 101.39(13) . .
C14 C18 C19 108.20(19) . .
C17 C18 C19 112.5(2) . .
C14 C18 C20 108.29(19) . .
C17 C18 C20 111.4(2) . .
C19 C18 C20 114.14(19) . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C18 C20 H20A 109.5 . .
C18 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C18 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C51 N51 C3 123.3(6) . .
C51 N51 H3 119.2(10) . .
C3 N51 H3 26.3(3) . .
C51 N51 H51 113.5 . .
C3 N51 H51 107.2 . .
H3 N51 H51 88.0 . .
N52 C52 C51 115.5 . .
N52 C52 C55 102.7 . .
C51 C52 C55 111.6 . .
N52 C52 H52 110.5 . .
C51 C52 H52 104.5 . .
C55 C52 H52 112.3 . .
C54 C55 C52 103.1 . .
C54 C55 H55A 116.1 . .
C52 C55 H55A 109.5 . .
C54 C55 H55B 107.2 . .
C52 C55 H55B 110.0 . .
H55A C55 H55B 110.6 . .
C52 N52 C53 112.5 . .
C52 N52 H52A 106.1 . .
C53 N52 H52A 106.3 . .
O51 C51 N51 124.7 . .
O51 C51 C52 120.6 . .
N51 C51 C52 114.7 . .
N52 C53 C54 102.9 . .
N52 C53 H53A 107.9 . .
C54 C53 H53A 112.9 . .
N52 C53 H53B 109.5 . .
C54 C53 H53B 113.3 . .
H53A C53 H53B 110.0 . .
C53 C54 C55 103.4 . .
C53 C54 H54A 111.6 . .
C55 C54 H54A 113.6 . .
C53 C54 H54B 108.5 . .
C55 C54 H54B 108.6 . .
H54A C54 H54B 110.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 1.9277(14) .
Zn1 O4 1.9331(10) .
Zn1 O4 1.9332(10) 24
Zn1 O1 1.9418(9) .
Zn2 O3 1.9284(15) .
Zn2 O5 1.9321(10) 22_556
Zn2 O5 1.9322(10) .
Zn2 O1 1.9455(9) .
O1 Zn1 1.9418(9) 22_556
O1 Zn2 1.9456(9) 11_556
O2 C1 1.248(2) .
O3 C4 1.242(2) .
O4 C9 1.2427(18) .
O5 C9 1.2648(19) .
C1 O2 1.248(2) 22_556
C1 C2 1.507(4) .
C2 C3 1.370(3) 22_556
C2 C3 1.370(3) .
C3 C3 1.402(5) 10_655
C3 N51 1.590(9) .
C3 H3 0.9301(10) .
C4 O3 1.242(2) 11_556
C4 C5 1.489(4) .
C5 C6 1.327(4) 11_556
C5 C6 1.327(4) .
C6 C7 1.394(4) .
C6 H6 0.9300 .
C7 C8 1.335(4) .
C7 H7 0.9300 .
C8 C7 1.335(4) 11_556
C8 C8 1.490(7) 13_556
C9 C10 1.488(2) .
C10 C15 1.384(2) .
C10 C11 1.385(2) .
C11 C12 1.391(2) .
C11 H11 0.9300 .
C12 C13 1.390(2) .
C12 H12 0.9300 .
C13 C14 1.389(2) .
C13 C16 1.494(2) .
C14 C15 1.390(2) .
C14 C18 1.509(2) .
C15 H15 0.9300 .
C16 C17 1.394(2) 2
C16 C17 1.411(2) .
C17 C16 1.394(2) 3
C17 C18 1.521(2) .
C18 C19 1.532(4) .
C18 C20 1.539(4) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
N51 C51 1.3735 .
N51 H3 0.819(10) .
N51 H51 0.8417 .
C52 N52 1.4654 .
C52 C51 1.5179 .
C52 C55 1.5390 .
C52 H52 0.9807 .
C55 C54 1.5254 .
C55 H55A 0.9713 .
C55 H55B 1.0206 .
O51 C51 1.2176 .
N52 C53 1.4774 .
N52 H52A 0.8596 .
C53 C54 1.5218 .
C53 H53A 0.9606 .
C53 H53B 1.0404 .
C54 H54A 0.9765 .
C54 H54B 0.9969 .
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_4
Zn1 O2 C1 O2 0.000(0) . 22_556
Zn1 O2 C1 C2 180.000(0) . .
O2 C1 C2 C3 180.000(0) . 22_556
O2 C1 C2 C3 0.000(0) 22_556 22_556
O2 C1 C2 C3 0.000(0) . .
O2 C1 C2 C3 180.000(0) 22_556 .
C3 C2 C3 C3 0.000(0) 22_556 10_655
C1 C2 C3 C3 180.000(0) . 10_655
C3 C2 C3 N51 -153.7(4) 22_556 .
C1 C2 C3 N51 26.3(4) . .
Zn2 O3 C4 O3 0.0 . 11_556
Zn2 O3 C4 C5 180.0 . .
O3 C4 C5 C6 180.0 . 11_556
O3 C4 C5 C6 0.0 11_556 11_556
O3 C4 C5 C6 0.0 . .
O3 C4 C5 C6 180.0 11_556 .
C6 C5 C6 C7 0.0 11_556 .
C4 C5 C6 C7 180.0 . .
C5 C6 C7 C8 0.0 . .
C6 C7 C8 C7 0.0 . 11_556
C6 C7 C8 C8 180.0 . 13_556
Zn1 O4 C9 O5 1.2(3) . .
Zn1 O4 C9 C10 -178.25(13) . .
Zn2 O5 C9 O4 2.3(3) . .
Zn2 O5 C9 C10 -178.24(13) . .
O4 C9 C10 C15 172.57(19) . .
O5 C9 C10 C15 -6.9(3) . .
O4 C9 C10 C11 -8.3(3) . .
O5 C9 C10 C11 172.2(2) . .
C15 C10 C11 C12 -0.1(4) . .
C9 C10 C11 C12 -179.2(2) . .
C10 C11 C12 C13 -0.7(5) . .
C11 C12 C13 C14 0.9(4) . .
C11 C12 C13 C16 -178.8(3) . .
C12 C13 C14 C15 -0.5(4) . .
C16 C13 C14 C15 179.3(2) . .
C12 C13 C14 C18 -179.1(3) . .
C16 C13 C14 C18 0.7(3) . .
C11 C10 C15 C14 0.6(4) . .
C9 C10 C15 C14 179.7(2) . .
C13 C14 C15 C10 -0.3(4) . .
C18 C14 C15 C10 178.1(2) . .
C14 C13 C16 C17 179.1(3) . 2
C12 C13 C16 C17 -1.2(6) . 2
C14 C13 C16 C17 -0.8(3) . .
C12 C13 C16 C17 179.0(3) . .
C17 C16 C17 C16 -0.3(5) 2 3
C13 C16 C17 C16 179.6(2) . 3
C17 C16 C17 C18 -179.34(19) 2 .
C13 C16 C17 C18 0.6(3) . .
C13 C14 C18 C17 -0.4(3) . .
C15 C14 C18 C17 -178.9(3) . .
C13 C14 C18 C19 -118.9(2) . .
C15 C14 C18 C19 62.6(3) . .
C13 C14 C18 C20 116.9(2) . .
C15 C14 C18 C20 -61.6(3) . .
C16 C17 C18 C14 -179.0(3) 3 .
C16 C17 C18 C14 -0.1(3) . .
C16 C17 C18 C19 -63.7(4) 3 .
C16 C17 C18 C19 115.2(2) . .
C16 C17 C18 C20 66.0(4) 3 .
C16 C17 C18 C20 -115.1(2) . .
C2 C3 N51 C51 179.8(4) . .
C3 C3 N51 C51 25.1(8) 10_655 .
N52 C52 C55 C54 -31.7 . .
C51 C52 C55 C54 -156.0 . .
C51 C52 N52 C53 133.8 . .
C55 C52 N52 C53 12.2 . .
C3 N51 C51 O51 -45.3(7) . .
C3 N51 C51 C52 137.4(7) . .
N52 C52 C51 O51 150.7 . .
C55 C52 C51 O51 -92.5 . .
N52 C52 C51 N51 -31.9 . .
C55 C52 C51 N51 84.9 . .
C52 N52 C53 C54 12.4 . .
N52 C53 C54 C55 -32.0 . .
C52 C55 C54 C53 39.9 . .
