#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:32:08 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179065 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/27/4302777.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_4302777
loop_
_publ_author_name
'Manuela Stefanelli'
'Jing Shen'
'Weihua Zhu'
'Marco Mastroianni'
'Federica Mandoj'
'Sara Nardis'
'Zhongping Ou'
'Karl M. Kadish'
'Frank R. Fronczek'
'Kevin M. Smith'
'Roberto Paolesse'
_publ_section_title
;
Demetalation of Silver(III) Corrolates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6879
_journal_page_last               6887
_journal_paper_doi               10.1021/ic900859a
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C40 H31 N5 O3'
_chemical_formula_sum            'C40 H31 N5 O3'
_chemical_formula_weight         629.70
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.019(5)
_cell_angle_beta                 98.975(5)
_cell_angle_gamma                96.284(5)
_cell_formula_units_Z            2
_cell_length_a                   7.7596(5)
_cell_length_b                   11.0531(7)
_cell_length_c                   18.6697(10)
_cell_measurement_reflns_used    3707
_cell_measurement_temperature    90
_cell_measurement_theta_max      58.0
_cell_measurement_theta_min      4.4
_cell_volume                     1559.98(17)
_computing_cell_refinement       'Bruker Apex-II '
_computing_data_collection       'Bruker Apex-II'
_computing_data_reduction        'Bruker Apex-II '
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker Kappa Apex-II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11984
_diffrn_reflns_theta_full        58.9
_diffrn_reflns_theta_max         58.9
_diffrn_reflns_theta_min         4.4
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.22
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       0.0014(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         4281
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.057
_refine_ls_R_factor_gt           0.039
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0522P)²+0.5210P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.095
_refine_ls_wR_factor_ref         0.104
_reflns_number_gt                3359
_reflns_number_total             4281
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic900859a_si_001.cif
_cod_data_source_block           MM1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1559.98(16)
_cod_database_code               4302777
loop_
_symmetry_equiv_pos_as_xyz
'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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.4164(2) 0.75308(14) 0.84233(8) 0.0263(4) Uani 1 1 d . . .
H1O H 0.328(3) 0.806(2) 0.8328(13) 0.039 Uiso 1 1 d . . .
O2 O 0.2101(2) 0.92524(15) 0.80106(8) 0.0336(4) Uani 1 1 d . . .
O3 O 0.1035(2) 0.98449(15) 0.69782(8) 0.0343(4) Uani 1 1 d . . .
N1 N 0.5966(2) 0.82275(16) 0.68559(9) 0.0221(4) Uani 1 1 d . . .
H1N H 0.706(3) 0.778(2) 0.6938(11) 0.026 Uiso 1 1 d . . .
N2 N 0.8040(2) 0.69688(16) 0.76681(9) 0.0218(4) Uani 1 1 d . . .
N3 N 1.0031(2) 0.65684(16) 0.64394(9) 0.0207(4) Uani 1 1 d . . .
H3N H 0.894(3) 0.692(2) 0.6426(11) 0.025 Uiso 1 1 d . . .
N4 N 0.7762(2) 0.78830(16) 0.58170(9) 0.0238(4) Uani 1 1 d . . .
N5 N 0.2163(2) 0.93765(16) 0.73574(10) 0.0265(5) Uani 1 1 d . . .
C1 C 0.5299(3) 0.86219(19) 0.62051(11) 0.0222(5) Uani 1 1 d . . .
C2 C 0.3779(3) 0.91032(19) 0.63055(12) 0.0231(5) Uani 1 1 d . . .
H2 H 0.3019 0.9449 0.5955 0.028 Uiso 1 1 calc R . .
C3 C 0.3575(3) 0.89792(19) 0.70371(11) 0.0220(5) Uani 1 1 d . . .
C4 C 0.4966(3) 0.84082(19) 0.73676(11) 0.0216(5) Uani 1 1 d . . .
C5 C 0.5601(3) 0.80401(19) 0.81141(11) 0.0229(5) Uani 1 1 d . . .
C6 C 0.6825(3) 0.70463(19) 0.80932(11) 0.0217(5) Uani 1 1 d . . .
C7 C 0.6905(3) 0.6154(2) 0.86034(11) 0.0243(5) Uani 1 1 d . . .
H7 H 0.6157 0.6033 0.8954 0.029 Uiso 1 1 calc R . .
C8 C 0.8249(3) 0.5527(2) 0.84863(11) 0.0241(5) Uani 1 1 d . . .
H8 H 0.8634 0.4878 0.8741 0.029 Uiso 1 1 calc R . .
C9 C 0.8996(3) 0.60283(19) 0.78984(11) 0.0215(5) Uani 1 1 d . . .
C10 C 1.0393(3) 0.56344(18) 0.75992(11) 0.0207(5) Uani 1 1 d . . .
C11 C 1.0963(3) 0.59692(19) 0.69400(11) 0.0214(5) Uani 1 1 d . . .
C12 C 1.2467(3) 0.56899(19) 0.66538(12) 0.0240(5) Uani 1 1 d . . .
H12 H 1.3368 0.5272 0.6882 0.029 Uiso 1 1 calc R . .
C13 C 1.2406(3) 0.61282(19) 0.59834(12) 0.0238(5) Uani 1 1 d . . .
H13 H 1.3264 0.6072 0.5674 0.029 Uiso 1 1 calc R . .
C14 C 1.0847(3) 0.66734(19) 0.58404(11) 0.0213(5) Uani 1 1 d . . .
C15 C 1.0108(3) 0.72390(19) 0.52202(11) 0.0224(5) Uani 1 1 d . . .
C16 C 0.8560(3) 0.77561(19) 0.51992(11) 0.0216(5) Uani 1 1 d . . .
C17 C 0.7467(3) 0.8198(2) 0.46066(12) 0.0254(5) Uani 1 1 d . . .
H17 H 0.7688 0.8209 0.4121 0.030 Uiso 1 1 calc R . .
C18 C 0.6068(3) 0.8594(2) 0.48711(11) 0.0246(5) Uani 1 1 d . . .
H18 H 0.5123 0.8935 0.4612 0.030 Uiso 1 1 calc R . .
C19 C 0.6317(3) 0.83900(19) 0.56297(11) 0.0217(5) Uani 1 1 d . . .
C20 C 0.6673(3) 0.91599(19) 0.86158(11) 0.0211(5) Uani 1 1 d . . .
C21 C 0.6439(3) 0.9387(2) 0.93367(12) 0.0269(5) Uani 1 1 d . . .
H21 H 0.5577 0.8877 0.9515 0.032 Uiso 1 1 calc R . .
C22 C 0.7460(3) 1.0355(2) 0.97987(12) 0.0293(6) Uani 1 1 d . . .
H22 H 0.7287 1.0492 1.0292 0.035 Uiso 1 1 calc R . .
C23 C 0.8721(3) 1.1126(2) 0.95615(12) 0.0260(5) Uani 1 1 d . . .
C24 C 0.8973(3) 1.0881(2) 0.88438(12) 0.0283(6) Uani 1 1 d . . .
H24 H 0.9847 1.1384 0.8668 0.034 Uiso 1 1 calc R . .
C25 C 0.7966(3) 0.9910(2) 0.83782(12) 0.0275(6) Uani 1 1 d . . .
H25 H 0.8165 0.9757 0.7889 0.033 Uiso 1 1 calc R . .
C26 C 0.9792(3) 1.2186(2) 1.00643(13) 0.0362(6) Uani 1 1 d . . .
H26A H 0.9261 1.2937 0.9990 0.054 Uiso 1 1 calc R . .
H26B H 1.0994 1.2284 0.9958 0.054 Uiso 1 1 calc R . .
H26C H 0.9821 1.2026 1.0572 0.054 Uiso 1 1 calc R . .
C27 C 1.1384(3) 0.4737(2) 0.79740(12) 0.0230(5) Uani 1 1 d . . .
C28 C 1.2161(3) 0.5001(2) 0.87112(12) 0.0262(5) Uani 1 1 d . . .
H28 H 1.2048 0.5761 0.8978 0.031 Uiso 1 1 calc R . .
C29 C 1.3087(3) 0.4167(2) 0.90533(13) 0.0299(6) Uani 1 1 d . . .
H29 H 1.3610 0.4365 0.9553 0.036 Uiso 1 1 calc R . .
C30 C 1.3274(3) 0.3037(2) 0.86817(13) 0.0307(6) Uani 1 1 d . . .
C31 C 1.2457(3) 0.2770(2) 0.79582(13) 0.0289(6) Uani 1 1 d . . .
H31 H 1.2522 0.1993 0.7700 0.035 Uiso 1 1 calc R . .
C32 C 1.1553(3) 0.36000(19) 0.76028(12) 0.0247(5) Uani 1 1 d . . .
H32 H 1.1040 0.3399 0.7102 0.030 Uiso 1 1 calc R . .
C33 C 1.4315(4) 0.2142(3) 0.90506(15) 0.0446(7) Uani 1 1 d . . .
H33A H 1.3533 0.1394 0.9075 0.067 Uiso 1 1 calc R . .
H33B H 1.4855 0.2509 0.9546 0.067 Uiso 1 1 calc R . .
H33C H 1.5237 0.1939 0.8772 0.067 Uiso 1 1 calc R . .
C34 C 1.1048(3) 0.72794(19) 0.45859(11) 0.0220(5) Uani 1 1 d . . .
C35 C 1.1213(3) 0.8352(2) 0.42508(11) 0.0233(5) Uani 1 1 d . . .
H35 H 1.0766 0.9060 0.4445 0.028 Uiso 1 1 calc R . .
C36 C 1.2020(3) 0.8397(2) 0.36382(11) 0.0258(5) Uani 1 1 d . . .
H36 H 1.2095 0.9129 0.3414 0.031 Uiso 1 1 calc R . .
C37 C 1.2725(3) 0.7382(2) 0.33478(12) 0.0267(5) Uani 1 1 d . . .
C38 C 1.2585(3) 0.6326(2) 0.36887(12) 0.0264(5) Uani 1 1 d . . .
H38 H 1.3074 0.5630 0.3505 0.032 Uiso 1 1 calc R . .
C39 C 1.1748(3) 0.6260(2) 0.42915(11) 0.0252(5) Uani 1 1 d . . .
H39 H 1.1649 0.5518 0.4506 0.030 Uiso 1 1 calc R . .
C40 C 1.3584(3) 0.7440(2) 0.26818(13) 0.0393(7) Uani 1 1 d . . .
H40A H 1.4251 0.6743 0.2625 0.059 Uiso 1 1 calc R . .
H40B H 1.4383 0.8208 0.2738 0.059 Uiso 1 1 calc R . .
H40C H 1.2679 0.7409 0.2249 0.059 Uiso 1 1 calc R . .
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'
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
C5 O1 H1O 104.8(15) . . ?
C4 N1 C1 112.82(18) . . ?
C4 N1 H1N 122.3(12) . . ?
C1 N1 H1N 124.7(12) . . ?
C6 N2 C9 105.75(17) . . ?
C11 N3 C14 111.30(18) . . ?
C11 N3 H3N 133.0(13) . . ?
C14 N3 H3N 115.7(13) . . ?
C19 N4 C16 106.73(17) . . ?
O3 N5 O2 122.11(18) . . ?
O3 N5 C3 118.33(18) . . ?
O2 N5 C3 119.56(19) . . ?
C2 C1 N1 106.89(18) . . ?
C2 C1 C19 139.0(2) . . ?
N1 C1 C19 114.05(19) . . ?
C1 C2 C3 106.17(19) . . ?
C1 C2 H2 126.9 . . ?
C3 C2 H2 126.9 . . ?
C4 C3 N5 127.26(19) . . ?
C4 C3 C2 109.02(18) . . ?
N5 C3 C2 123.7(2) . . ?
N1 C4 C3 105.08(18) . . ?
N1 C4 C5 117.38(18) . . ?
C3 C4 C5 137.45(19) . . ?
O1 C5 C4 110.93(18) . . ?
O1 C5 C6 105.08(17) . . ?
C4 C5 C6 113.28(17) . . ?
O1 C5 C20 111.70(16) . . ?
C4 C5 C20 109.65(17) . . ?
C6 C5 C20 106.07(17) . . ?
N2 C6 C7 111.99(19) . . ?
N2 C6 C5 125.32(18) . . ?
C7 C6 C5 122.36(18) . . ?
C8 C7 C6 106.52(19) . . ?
C8 C7 H7 126.7 . . ?
C6 C7 H7 126.7 . . ?
C7 C8 C9 107.02(19) . . ?
C7 C8 H8 126.5 . . ?
C9 C8 H8 126.5 . . ?
C10 C9 N2 125.29(18) . . ?
C10 C9 C8 126.0(2) . . ?
N2 C9 C8 108.71(18) . . ?
C9 C10 C11 126.79(19) . . ?
C9 C10 C27 117.54(18) . . ?
C11 C10 C27 115.63(18) . . ?
N3 C11 C12 106.39(18) . . ?
N3 C11 C10 124.74(19) . . ?
C12 C11 C10 128.7(2) . . ?
C13 C12 C11 108.3(2) . . ?
C13 C12 H12 125.9 . . ?
C11 C12 H12 125.9 . . ?
C12 C13 C14 108.01(19) . . ?
C12 C13 H13 126.0 . . ?
C14 C13 H13 126.0 . . ?
N3 C14 C13 105.98(18) . . ?
N3 C14 C15 122.56(19) . . ?
C13 C14 C15 131.45(19) . . ?
C16 C15 C14 122.13(19) . . ?
C16 C15 C34 118.79(19) . . ?
C14 C15 C34 119.08(19) . . ?
C15 C16 N4 120.58(19) . . ?
C15 C16 C17 131.11(19) . . ?
N4 C16 C17 108.27(18) . . ?
C18 C17 C16 107.52(19) . . ?
C18 C17 H17 126.2 . . ?
C16 C17 H17 126.2 . . ?
C17 C18 C19 105.6(2) . . ?
C17 C18 H18 127.2 . . ?
C19 C18 H18 127.2 . . ?
N4 C19 C18 111.85(18) . . ?
N4 C19 C1 115.51(18) . . ?
C18 C19 C1 132.6(2) . . ?
C21 C20 C25 118.3(2) . . ?
C21 C20 C5 120.06(19) . . ?
C25 C20 C5 121.52(18) . . ?
C20 C21 C22 120.3(2) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C23 C22 C21 121.9(2) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C22 C23 C24 117.6(2) . . ?
C22 C23 C26 121.3(2) . . ?
C24 C23 C26 121.1(2) . . ?
C23 C24 C25 121.0(2) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C20 C25 C24 121.0(2) . . ?
C20 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C32 C27 C28 118.1(2) . . ?
C32 C27 C10 121.0(2) . . ?
C28 C27 C10 120.88(19) . . ?
C29 C28 C27 120.5(2) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C30 121.5(2) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 H29 119.3 . . ?
C31 C30 C29 117.5(2) . . ?
C31 C30 C33 121.1(2) . . ?
C29 C30 C33 121.4(2) . . ?
C32 C31 C30 121.9(2) . . ?
C32 C31 H31 119.1 . . ?
C30 C31 H31 119.1 . . ?
C31 C32 C27 120.5(2) . . ?
C31 C32 H32 119.8 . . ?
C27 C32 H32 119.8 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C39 117.92(19) . . ?
C35 C34 C15 119.88(19) . . ?
C39 C34 C15 122.2(2) . . ?
C36 C35 C34 121.0(2) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C35 C36 C37 121.0(2) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 H36 119.5 . . ?
C38 C37 C36 117.9(2) . . ?
C38 C37 C40 121.7(2) . . ?
C36 C37 C40 120.4(2) . . ?
C37 C38 C39 121.7(2) . . ?
C37 C38 H38 119.1 . . ?
C39 C38 H38 119.1 . . ?
C38 C39 C34 120.5(2) . . ?
C38 C39 H39 119.8 . . ?
C34 C39 H39 119.8 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
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
O1 C5 1.423(2) . ?
O1 H1O 0.96(3) . ?
O2 N5 1.249(2) . ?
O3 N5 1.232(2) . ?
N1 C4 1.334(3) . ?
N1 C1 1.378(3) . ?
N1 H1N 1.03(2) . ?
N2 C6 1.328(3) . ?
N2 C9 1.406(3) . ?
N3 C11 1.364(3) . ?
N3 C14 1.377(3) . ?
N3 H3N 0.96(2) . ?
N4 C19 1.323(3) . ?
N4 C16 1.394(3) . ?
N5 C3 1.416(3) . ?
C1 C2 1.377(3) . ?
C1 C19 1.447(3) . ?
C2 C3 1.418(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.403(3) . ?
C4 C5 1.516(3) . ?
C5 C6 1.530(3) . ?
C5 C20 1.546(3) . ?
C6 C7 1.441(3) . ?
C7 C8 1.347(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.450(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.385(3) . ?
C10 C11 1.441(3) . ?
C10 C27 1.487(3) . ?
C11 C12 1.408(3) . ?
C12 C13 1.385(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.411(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.443(3) . ?
C15 C16 1.382(3) . ?
C15 C34 1.487(3) . ?
C16 C17 1.447(3) . ?
C17 C18 1.356(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.444(3) . ?
C18 H18 0.9500 . ?
C20 C21 1.387(3) . ?
C20 C25 1.387(3) . ?
C21 C22 1.387(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.383(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(3) . ?
C23 C26 1.502(3) . ?
C24 C25 1.388(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C32 1.399(3) . ?
C27 C28 1.400(3) . ?
C28 C29 1.378(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.397(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.386(3) . ?
C30 C33 1.499(3) . ?
C31 C32 1.377(3) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.400(3) . ?
C34 C39 1.401(3) . ?
C35 C36 1.390(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.397(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.389(3) . ?
C37 C40 1.504(3) . ?
C38 C39 1.389(3) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1O O2 0.96(3) 1.78(3) 2.714(2) 163(2) .
N1 H1N N2 1.03(2) 1.82(2) 2.645(2) 134.5(17) .
N3 H3N N4 0.96(2) 1.85(2) 2.615(3) 134.6(18) .
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 C2 0.8(2) . . . . ?
C4 N1 C1 C19 -177.51(18) . . . . ?
N1 C1 C2 C3 0.0(2) . . . . ?
C19 C1 C2 C3 177.6(3) . . . . ?
O3 N5 C3 C4 -178.8(2) . . . . ?
O2 N5 C3 C4 1.7(3) . . . . ?
O3 N5 C3 C2 0.8(3) . . . . ?
O2 N5 C3 C2 -178.7(2) . . . . ?
C1 C2 C3 C4 -0.8(2) . . . . ?
C1 C2 C3 N5 179.57(19) . . . . ?
C1 N1 C4 C3 -1.2(2) . . . . ?
C1 N1 C4 C5 -178.35(18) . . . . ?
N5 C3 C4 N1 -179.2(2) . . . . ?
C2 C3 C4 N1 1.2(2) . . . . ?
N5 C3 C4 C5 -2.9(4) . . . . ?
C2 C3 C4 C5 177.4(2) . . . . ?
N1 C4 C5 O1 -142.50(19) . . . . ?
C3 C4 C5 O1 41.6(3) . . . . ?
N1 C4 C5 C6 -24.6(3) . . . . ?
C3 C4 C5 C6 159.5(2) . . . . ?
N1 C4 C5 C20 93.7(2) . . . . ?
C3 C4 C5 C20 -82.2(3) . . . . ?
C9 N2 C6 C7 -1.2(2) . . . . ?
C9 N2 C6 C5 172.3(2) . . . . ?
O1 C5 C6 N2 159.5(2) . . . . ?
C4 C5 C6 N2 38.2(3) . . . . ?
C20 C5 C6 N2 -82.1(2) . . . . ?
O1 C5 C6 C7 -27.7(3) . . . . ?
C4 C5 C6 C7 -148.9(2) . . . . ?
C20 C5 C6 C7 90.8(2) . . . . ?
N2 C6 C7 C8 1.0(3) . . . . ?
C5 C6 C7 C8 -172.7(2) . . . . ?
C6 C7 C8 C9 -0.3(2) . . . . ?
C6 N2 C9 C10 179.7(2) . . . . ?
C6 N2 C9 C8 1.0(2) . . . . ?
C7 C8 C9 C10 -179.1(2) . . . . ?
C7 C8 C9 N2 -0.4(2) . . . . ?
N2 C9 C10 C11 -9.9(4) . . . . ?
C8 C9 C10 C11 168.6(2) . . . . ?
N2 C9 C10 C27 172.51(19) . . . . ?
C8 C9 C10 C27 -9.0(3) . . . . ?
C14 N3 C11 C12 0.8(2) . . . . ?
C14 N3 C11 C10 -175.18(19) . . . . ?
C9 C10 C11 N3 -11.7(3) . . . . ?
C27 C10 C11 N3 165.92(19) . . . . ?
C9 C10 C11 C12 173.2(2) . . . . ?
C27 C10 C11 C12 -9.2(3) . . . . ?
N3 C11 C12 C13 0.0(2) . . . . ?
C10 C11 C12 C13 175.8(2) . . . . ?
C11 C12 C13 C14 -0.7(2) . . . . ?
C11 N3 C14 C13 -1.3(2) . . . . ?
C11 N3 C14 C15 178.18(19) . . . . ?
C12 C13 C14 N3 1.2(2) . . . . ?
C12 C13 C14 C15 -178.2(2) . . . . ?
N3 C14 C15 C16 2.5(3) . . . . ?
C13 C14 C15 C16 -178.1(2) . . . . ?
N3 C14 C15 C34 -178.09(19) . . . . ?
C13 C14 C15 C34 1.2(3) . . . . ?
C14 C15 C16 N4 7.9(3) . . . . ?
C34 C15 C16 N4 -171.50(19) . . . . ?
C14 C15 C16 C17 -169.6(2) . . . . ?
C34 C15 C16 C17 11.0(3) . . . . ?
C19 N4 C16 C15 -179.45(19) . . . . ?
C19 N4 C16 C17 -1.4(2) . . . . ?
C15 C16 C17 C18 178.6(2) . . . . ?
N4 C16 C17 C18 0.9(2) . . . . ?
C16 C17 C18 C19 0.0(2) . . . . ?
C16 N4 C19 C18 1.5(2) . . . . ?
C16 N4 C19 C1 -178.98(18) . . . . ?
C17 C18 C19 N4 -0.9(3) . . . . ?
C17 C18 C19 C1 179.6(2) . . . . ?
C2 C1 C19 N4 180.0(2) . . . . ?
N1 C1 C19 N4 -2.6(3) . . . . ?
C2 C1 C19 C18 -0.6(5) . . . . ?
N1 C1 C19 C18 176.9(2) . . . . ?
O1 C5 C20 C21 14.2(3) . . . . ?
C4 C5 C20 C21 137.6(2) . . . . ?
C6 C5 C20 C21 -99.7(2) . . . . ?
O1 C5 C20 C25 -170.19(19) . . . . ?
C4 C5 C20 C25 -46.8(3) . . . . ?
C6 C5 C20 C25 75.9(2) . . . . ?
C25 C20 C21 C22 1.1(3) . . . . ?
C5 C20 C21 C22 176.8(2) . . . . ?
C20 C21 C22 C23 0.5(3) . . . . ?
C21 C22 C23 C24 -1.7(3) . . . . ?
C21 C22 C23 C26 178.8(2) . . . . ?
C22 C23 C24 C25 1.3(3) . . . . ?
C26 C23 C24 C25 -179.2(2) . . . . ?
C21 C20 C25 C24 -1.5(3) . . . . ?
C5 C20 C25 C24 -177.2(2) . . . . ?
C23 C24 C25 C20 0.3(3) . . . . ?
C9 C10 C27 C32 122.6(2) . . . . ?
C11 C10 C27 C32 -55.3(3) . . . . ?
C9 C10 C27 C28 -56.7(3) . . . . ?
C11 C10 C27 C28 125.4(2) . . . . ?
C32 C27 C28 C29 1.1(3) . . . . ?
C10 C27 C28 C29 -179.6(2) . . . . ?
C27 C28 C29 C30 -0.4(3) . . . . ?
C28 C29 C30 C31 -1.5(3) . . . . ?
C28 C29 C30 C33 178.7(2) . . . . ?
C29 C30 C31 C32 2.7(3) . . . . ?
C33 C30 C31 C32 -177.4(2) . . . . ?
C30 C31 C32 C27 -2.1(3) . . . . ?
C28 C27 C32 C31 0.1(3) . . . . ?
C10 C27 C32 C31 -179.2(2) . . . . ?
C16 C15 C34 C35 42.4(3) . . . . ?
C14 C15 C34 C35 -137.0(2) . . . . ?
C16 C15 C34 C39 -135.9(2) . . . . ?
C14 C15 C34 C39 44.8(3) . . . . ?
C39 C34 C35 C36 1.0(3) . . . . ?
C15 C34 C35 C36 -177.3(2) . . . . ?
C34 C35 C36 C37 -1.4(3) . . . . ?
C35 C36 C37 C38 0.3(3) . . . . ?
C35 C36 C37 C40 179.6(2) . . . . ?
C36 C37 C38 C39 1.1(3) . . . . ?
C40 C37 C38 C39 -178.2(2) . . . . ?
C37 C38 C39 C34 -1.5(3) . . . . ?
C35 C34 C39 C38 0.4(3) . . . . ?
C15 C34 C39 C38 178.6(2) . . . . ?
