#------------------------------------------------------------------------------
#$Date: 2020-09-06 12:10:54 +0300 (Sun, 06 Sep 2020) $
#$Revision: 256048 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/80/1558034.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_1558034
loop_
_publ_author_name
'Amanullah, Sk'
'Dey, Abhishek'
_publ_section_title
;
 The role of porphyrin peripheral substituents in determining the
 reactivities of ferrous nitrosyl species.
;
_journal_issue                   23
_journal_name_full               'Chemical science'
_journal_page_first              5909
_journal_page_last               5921
_journal_paper_doi               10.1039/d0sc01625j
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         'C41 H28 N5 O4 Zn, C4 H10 O'
_chemical_formula_sum            'C45 H38 N5 O5 Zn'
_chemical_formula_weight         794.09
_chemical_name_common            'Zinc Diesterporphyrin'
_chemical_name_systematic        ZnDEsC
_chemical_properties_physical    Light-sensitive
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc207mmj
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2018-07-07 deposited with the CCDC.	2020-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.344(3)
_cell_length_b                   21.257(5)
_cell_length_c                   14.059(3)
_cell_measurement_reflns_used    8922
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.446
_cell_measurement_theta_min      1.737
_cell_volume                     3987.9(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Ortep-3 for windows'
_computing_publication_material  Platon
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8922
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.446
_diffrn_reflns_theta_min         1.737
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Bruker)'
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_description       Rhombic
_exptl_crystal_F_000             1612
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   0.923
_exptl_transmission_factor_min   0.899
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         4686
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0281
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0436P)²+0.1010P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.0922
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4150
_reflns_number_total             4686
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc01625j2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
;Adding full bibliography for 1558032--1558034.cif.

 Adding full bibliography for 1558032--1558034.cif.
;
_cod_database_code               1558034
_shelx_shelxl_version_number     2018/1
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, 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 0.89473(2) 0.750000 0.59761(2) 0.03259(8) Uani 1 2 d S T P . .
O1 O 0.93250(12) 0.67556(16) 0.94168(7) 0.1702(14) Uani 1 1 d . . . . .
O3 O 1.0501(3) 0.63085(11) 0.97477(18) 0.1607(12) Uani 1 1 d . . . . .
N1 N 0.91927(8) 0.84513(5) 0.58701(7) 0.0350(2) Uani 1 1 d . . . . .
N2 N 0.84703(9) 0.750000 0.45596(10) 0.0379(3) Uani 1 2 d S T P . .
N3 N 0.98819(9) 0.750000 0.72121(8) 0.0285(2) Uani 1 2 d S T P . .
N5 N 0.74539(10) 0.750000 0.66716(9) 0.0329(3) Uani 1 2 d S T P . .
C1 C 0.96400(8) 0.88261(5) 0.65147(7) 0.0340(2) Uani 1 1 d . . . . .
C2 C 0.96150(10) 0.94636(6) 0.62055(9) 0.0424(2) Uani 1 1 d . . . . .
H2 H 0.989460 0.980610 0.651999 0.051 Uiso 1 1 calc R U . . .
C3 C 0.91202(11) 0.94804(8) 0.53871(13) 0.0576(4) Uani 1 1 d . . . . .
H3 H 0.897074 0.983817 0.503376 0.069 Uiso 1 1 calc R U . . .
C4 C 0.88551(9) 0.88374(6) 0.51446(9) 0.0425(3) Uani 1 1 d . . . . .
C5 C 0.84137(10) 0.86527(8) 0.43017(11) 0.0527(3) Uani 1 1 d . . . . .
C6 C 0.82512(9) 0.80169(9) 0.40376(8) 0.0499(4) Uani 1 1 d . . . . .
C7 C 0.78246(8) 0.78238(10) 0.31183(9) 0.0632(4) Uani 1 1 d . . . . .
H7 H 0.761529 0.809093 0.263363 0.076 Uiso 1 1 d R U . . .
C15 C 1.00942(10) 0.86371(6) 0.73838(8) 0.0444(3) Uani 1 1 d . . . . .
H15 H 1.032522 0.894948 0.779174 0.053 Uiso 1 1 d R U . . .
C16 C 1.02099(7) 0.69756(6) 0.76748(6) 0.0342(2) Uani 1 1 d . . . . .
C17 C 1.07041(7) 0.71352(5) 0.86273(5) 0.02680(19) Uani 1 1 d . . . . .
C21 C 0.81810(14) 0.91517(11) 0.35724(13) 0.0788(6) Uani 1 1 d . . . . .
C22 C 0.87592(19) 0.92333(11) 0.27783(10) 0.0886(7) Uani 1 1 d . . . . .
H22 H 0.932045 0.898103 0.268724 0.106 Uiso 1 1 calc R U . . .
C23 C 0.8516(3) 0.96951(18) 0.20960(15) 0.1402(16) Uani 1 1 d . . . . .
H23 H 0.892245 0.975986 0.156792 0.168 Uiso 1 1 calc R U . . .
C24 C 0.7678(3) 1.0041(2) 0.2227(4) 0.262(4) Uani 1 1 d . . . . .
H24 H 0.748891 1.033005 0.176333 0.315 Uiso 1 1 calc R U . . .
C25 C 0.7108(3) 0.9978(3) 0.3013(4) 0.235(3) Uani 1 1 d . . . . .
H25 H 0.655137 1.023535 0.309798 0.282 Uiso 1 1 calc R U . . .
C26 C 0.7354(2) 0.9519(2) 0.3718(3) 0.181(2) Uani 1 1 d . . . . .
H26 H 0.696263 0.947126 0.426038 0.217 Uiso 1 1 calc R U . . .
C35 C 0.75591(17) 0.750000 0.77453(11) 0.0556(5) Uani 1 2 d S T P . .
C36 C 0.68778(6) 0.80602(5) 0.63295(10) 0.0400(3) Uani 1 1 d . . . . .
C40 C 1.01936(13) 0.68419(8) 0.93820(11) 0.0579(3) Uani 1 1 d . . . . .
C49 C 0.8450(9) 0.5965(5) 0.9466(8) 0.364(6) Uani 1 1 d . . . . .
H49A H 0.795961 0.569498 0.975561 0.437 Uiso 1 1 d R U . . .
H49B H 0.820891 0.610458 0.885901 0.437 Uiso 1 1 d R U . . .
H49C H 0.906481 0.573708 0.938291 0.437 Uiso 1 1 d R U . . .
C51 C 0.8617(4) 0.6515(3) 1.0087(4) 0.1598(16) Uani 1 1 d . . . . .
H51A H 0.892334 0.639555 1.068700 0.192 Uiso 1 1 d R U . . .
H51B H 0.804874 0.679085 1.019230 0.192 Uiso 1 1 d R U . . .
O1W O 0.6697(2) 0.750000 0.09079(14) 0.1004(9) Uani 1 2 d S T P . .
C60 C 0.6149(4) 0.7003(3) 0.0481(5) 0.1717(18) Uiso 1 1 d . . . . .
C62 C 0.6466(9) 0.6428(6) 0.1016(7) 0.321(5) Uiso 1 1 d . . . . .
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'
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/acs.inorgchem.8b02063 2018
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
N1 Zn1 N1 159.82(6) . 8_575 ?
N1 Zn1 N2 88.82(3) . . ?
N1 Zn1 N2 88.82(3) 8_575 . ?
N1 Zn1 N3 88.05(3) . . ?
N1 Zn1 N3 88.05(3) 8_575 . ?
N2 Zn1 N3 162.06(5) . . ?
N1 Zn1 N5 100.09(3) . . ?
N1 Zn1 N5 100.09(3) 8_575 . ?
N2 Zn1 N5 98.41(5) . . ?
N3 Zn1 N5 99.53(5) . . ?
C40 O1 C51 137.4(3) . . ?
C1 N1 C4 106.82(10) . . ?
C1 N1 Zn1 127.19(8) . . ?
C4 N1 Zn1 125.82(9) . . ?
C6 N2 C6 108.56(16) 8_575 . ?
C6 N2 Zn1 125.62(8) 8_575 . ?
C6 N2 Zn1 125.62(8) . . ?
C16 N3 C16 109.75(12) . 8_575 ?
C16 N3 Zn1 125.11(6) . . ?
C16 N3 Zn1 125.10(6) 8_575 . ?
C36 N5 C36 105.42(12) . 8_575 ?
C36 N5 C35 111.56(9) . . ?
C36 N5 C35 111.56(9) 8_575 . ?
C36 N5 Zn1 108.64(7) . . ?
C36 N5 Zn1 108.63(7) 8_575 . ?
C35 N5 Zn1 110.82(11) . . ?
N1 C1 C15 126.89(10) . . ?
N1 C1 C2 110.33(10) . . ?
C15 C1 C2 122.78(11) . . ?
C3 C2 C1 107.58(13) . . ?
C3 C2 H2 126.2 . . ?
C1 C2 H2 126.2 . . ?
C2 C3 C4 107.42(13) . . ?
C2 C3 H3 126.3 . . ?
C4 C3 H3 126.3 . . ?
C5 C4 N1 127.06(13) . . ?
C5 C4 C3 124.98(12) . . ?
N1 C4 C3 107.80(12) . . ?
C4 C5 C6 124.13(12) . . ?
C4 C5 C21 118.13(15) . . ?
C6 C5 C21 117.45(14) . . ?
N2 C6 C5 126.78(10) . . ?
N2 C6 C7 109.50(16) . . ?
C5 C6 C7 123.72(14) . . ?
C7 C7 C6 106.20(11) 8_575 . ?
C7 C7 H7 127.6 8_575 . ?
C6 C7 H7 126.2 . . ?
C16 C15 C1 124.86(11) 8_575 . ?
C16 C15 H15 117.1 8_575 . ?
C1 C15 H15 118.0 . . ?
N3 C16 C15 126.67(9) . 8_575 ?
N3 C16 C17 112.01(10) . . ?
C15 C16 C17 121.26(9) 8_575 . ?
C40 C17 C16 110.68(9) . . ?
C40 C17 C17 116.31(8) . 8_575 ?
C16 C17 C17 102.80(6) . 8_575 ?
C40 C17 C36 109.02(10) . 3_566 ?
C16 C17 C36 113.09(8) . 3_566 ?
C17 C17 C36 104.84(5) 8_575 3_566 ?
C26 C21 C22 120.3(2) . . ?
C26 C21 C5 117.80(19) . . ?
C22 C21 C5 121.9(2) . . ?
C21 C22 C23 120.9(3) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C24 C23 C22 118.5(3) . . ?
C24 C23 H23 120.8 . . ?
C22 C23 H23 120.8 . . ?
C25 C24 C23 121.6(3) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C24 C25 C26 120.5(5) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C21 C26 C25 118.2(4) . . ?
C21 C26 H26 120.9 . . ?
C25 C26 H26 120.9 . . ?
N5 C36 C17 106.28(8) . 3_466 ?
O1 C40 O3 99.1(2) . . ?
O1 C40 C17 125.35(17) . . ?
O3 C40 C17 121.8(2) . . ?
C51 C49 H49A 109.0 . . ?
C51 C49 H49B 109.4 . . ?
H49A C49 H49B 109.4 . . ?
C51 C49 H49C 110.1 . . ?
H49A C49 H49C 109.4 . . ?
H49B C49 H49C 109.5 . . ?
O1 C51 C49 89.6(6) . . ?
O1 C51 H51A 112.8 . . ?
C49 C51 H51A 111.8 . . ?
O1 C51 H51B 113.6 . . ?
C49 C51 H51B 116.8 . . ?
H51A C51 H51B 110.8 . . ?
C60 O1W C60 96.3(5) 8_575 . ?
O1W C60 C62 104.5(6) . . ?
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
Zn1 N1 2.0539(11) . ?
Zn1 N1 2.0539(11) 8_575 ?
Zn1 N2 2.0907(14) . ?
Zn1 N3 2.1388(12) . ?
Zn1 N5 2.2197(14) . ?
O1 C40 1.174(2) . ?
O1 C51 1.430(5) . ?
O3 C40 1.311(3) . ?
N1 C1 1.3462(15) . ?
N1 C4 1.3846(15) . ?
N2 C6 1.3532(18) 8_575 ?
N2 C6 1.3532(18) . ?
N3 C16 1.3628(13) . ?
N3 C16 1.3629(13) 8_575 ?
N5 C36 1.4968(13) . ?
N5 C36 1.4968(13) 8_575 ?
N5 C35 1.516(2) . ?
C1 C15 1.4220(15) . ?
C1 C2 1.4235(16) . ?
C2 C3 1.327(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.452(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.380(2) . ?
C5 C6 1.418(3) . ?
C5 C21 1.508(2) . ?
C6 C7 1.4706(17) . ?
C7 C7 1.377(4) 8_575 ?
C7 H7 0.9299 . ?
C15 C16 1.3738(17) 8_575 ?
C15 H15 0.9300 . ?
C16 C17 1.5307(12) . ?
C17 C40 1.4067(18) . ?
C17 C17 1.551(2) 8_575 ?
C17 C36 1.6215(13) 3_566 ?
C21 C26 1.367(5) . ?
C21 C22 1.368(3) . ?
C22 C23 1.411(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.351(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.348(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.429(4) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C49 C51 1.475(10) . ?
C49 H49A 0.9609 . ?
C49 H49B 0.9595 . ?
C49 H49C 0.9598 . ?
C51 H51A 0.9704 . ?
C51 H51B 0.9704 . ?
O1W C60 1.418(6) 8_575 ?
O1W C60 1.418(6) . ?
C60 C62 1.495(12) . ?
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
C4 N1 C1 C15 179.62(11) . . . . ?
Zn1 N1 C1 C15 4.16(17) . . . . ?
C4 N1 C1 C2 -1.09(14) . . . . ?
Zn1 N1 C1 C2 -176.55(8) . . . . ?
N1 C1 C2 C3 2.18(16) . . . . ?
C15 C1 C2 C3 -178.50(12) . . . . ?
C1 C2 C3 C4 -2.25(16) . . . . ?
C1 N1 C4 C5 175.10(12) . . . . ?
Zn1 N1 C4 C5 -9.35(18) . . . . ?
C1 N1 C4 C3 -0.30(14) . . . . ?
Zn1 N1 C4 C3 175.25(9) . . . . ?
C2 C3 C4 C5 -173.87(13) . . . . ?
C2 C3 C4 N1 1.65(16) . . . . ?
N1 C4 C5 C6 -1.2(2) . . . . ?
C3 C4 C5 C6 173.44(13) . . . . ?
N1 C4 C5 C21 -174.91(14) . . . . ?
C3 C4 C5 C21 -0.3(2) . . . . ?
C6 N2 C6 C5 -176.77(9) 8_575 . . . ?
Zn1 N2 C6 C5 8.1(2) . . . . ?
C6 N2 C6 C7 2.09(18) 8_575 . . . ?
Zn1 N2 C6 C7 -172.99(8) . . . . ?
C4 C5 C6 N2 1.8(2) . . . . ?
C21 C5 C6 N2 175.51(14) . . . . ?
C4 C5 C6 C7 -176.94(11) . . . . ?
C21 C5 C6 C7 -3.2(2) . . . . ?
N2 C6 C7 C7 -1.27(11) . . . 8_575 ?
C5 C6 C7 C7 177.64(11) . . . 8_575 ?
N1 C1 C15 C16 4.8(2) . . . 8_575 ?
C2 C1 C15 C16 -174.37(12) . . . 8_575 ?
C16 N3 C16 C15 -174.78(8) 8_575 . . 8_575 ?
Zn1 N3 C16 C15 7.34(17) . . . 8_575 ?
C16 N3 C16 C17 8.11(14) 8_575 . . . ?
Zn1 N3 C16 C17 -169.77(7) . . . . ?
N3 C16 C17 C40 120.08(12) . . . . ?
C15 C16 C17 C40 -57.21(15) 8_575 . . . ?
N3 C16 C17 C17 -4.78(8) . . . 8_575 ?
C15 C16 C17 C17 177.94(9) 8_575 . . 8_575 ?
N3 C16 C17 C36 -117.26(10) . . . 3_566 ?
C15 C16 C17 C36 65.45(12) 8_575 . . 3_566 ?
C4 C5 C21 C26 -77.7(3) . . . . ?
C6 C5 C21 C26 108.2(3) . . . . ?
C4 C5 C21 C22 103.5(2) . . . . ?
C6 C5 C21 C22 -70.6(2) . . . . ?
C26 C21 C22 C23 -0.1(4) . . . . ?
C5 C21 C22 C23 178.72(18) . . . . ?
C21 C22 C23 C24 -2.3(4) . . . . ?
C22 C23 C24 C25 3.7(7) . . . . ?
C23 C24 C25 C26 -2.8(9) . . . . ?
C22 C21 C26 C25 1.0(6) . . . . ?
C5 C21 C26 C25 -177.8(4) . . . . ?
C24 C25 C26 C21 0.4(8) . . . . ?
C36 N5 C36 C17 34.53(15) 8_575 . . 3_466 ?
C35 N5 C36 C17 -86.73(13) . . . 3_466 ?
Zn1 N5 C36 C17 150.82(7) . . . 3_466 ?
C51 O1 C40 O3 44.4(5) . . . . ?
C51 O1 C40 C17 -175.4(4) . . . . ?
C16 C17 C40 O1 -34.7(3) . . . . ?
C17 C17 C40 O1 82.1(2) 8_575 . . . ?
C36 C17 C40 O1 -159.7(2) 3_566 . . . ?
C16 C17 C40 O3 97.2(2) . . . . ?
C17 C17 C40 O3 -145.98(19) 8_575 . . . ?
C36 C17 C40 O3 -27.8(2) 3_566 . . . ?
C40 O1 C51 C49 -111.9(7) . . . . ?
C60 O1W C60 C62 -167.5(5) 8_575 . . . ?
