#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/71/4317160.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_4317160
loop_
_publ_author_name
'Pingwu Du'
'Stephen J. Lippard'
_publ_section_title
;
 A Highly Selective Turn-On Colorimetric, Red Fluorescent Sensor for
 Detecting Mobile Zinc in Living Cells
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10753
_journal_page_last               10755
_journal_paper_doi               10.1021/ic101569a
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C47 H48 N6 O2'
_chemical_formula_sum            'C47 H48 N6 O2'
_chemical_formula_weight         728.91
_chemical_name_common            p
_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                112.9260(10)
_cell_angle_beta                 98.1290(10)
_cell_angle_gamma                100.9090(10)
_cell_formula_units_Z            2
_cell_length_a                   12.5841(7)
_cell_length_b                   12.6835(7)
_cell_length_c                   13.7450(7)
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      1.66
_cell_volume                     1927.09(18)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD Platform'
_diffrn_measurement_method       'area detector, ω scans per φ'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0851
_diffrn_reflns_av_sigmaI/netI    0.0467
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            34192
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  26.38
_exptl_absorpt_correction_T_min  2.45
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         7576
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0429
_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)+(0.0656P)²+0.3006P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1261
_reflns_number_gt                6322
_reflns_number_total             7576
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101569a_si_002.cif
_cod_data_source_block           p
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4317160
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 0.10838(8) 0.31256(8) 0.33439(8) 0.0231(2) Uani 1 1 d . . .
O2 O 0.33080(8) 0.33316(8) -0.04912(8) 0.0234(2) Uani 1 1 d . . .
N1 N -0.12019(10) 0.55435(11) 0.28291(10) 0.0281(3) Uani 1 1 d . . .
N2 N 0.31981(11) 0.07537(11) 0.42380(10) 0.0287(3) Uani 1 1 d . . .
N3 N 0.24501(9) 0.30699(9) 0.08049(9) 0.0171(2) Uani 1 1 d . . .
N4 N 0.27289(10) -0.03541(10) -0.13004(9) 0.0214(3) Uani 1 1 d . . .
N5 N 0.34141(10) -0.11530(11) -0.37262(10) 0.0282(3) Uani 1 1 d . . .
N6 N 0.43399(10) -0.19516(10) -0.02125(10) 0.0276(3) Uani 1 1 d . . .
C1 C -0.10887(16) 0.75122(14) 0.27899(15) 0.0419(4) Uani 1 1 d . . .
H1A H -0.1389 0.7872 0.2356 0.063 Uiso 1 1 calc R . .
H1B H -0.0296 0.7677 0.2878 0.063 Uiso 1 1 calc R . .
H1C H -0.1256 0.7831 0.3490 0.063 Uiso 1 1 calc R . .
C2 C -0.16014(13) 0.61812(13) 0.22308(13) 0.0305(3) Uani 1 1 d . . .
H2A H -0.2404 0.6025 0.2126 0.037 Uiso 1 1 calc R . .
H2B H -0.1442 0.5872 0.1518 0.037 Uiso 1 1 calc R . .
C3 C -0.27980(14) 0.42772(15) 0.31292(14) 0.0372(4) Uani 1 1 d . . .
H3A H -0.3167 0.4241 0.3685 0.056 Uiso 1 1 calc R . .
H3B H -0.2523 0.3590 0.2841 0.056 Uiso 1 1 calc R . .
H3C H -0.3316 0.4297 0.2557 0.056 Uiso 1 1 calc R . .
C4 C -0.18322(13) 0.53899(14) 0.36100(13) 0.0314(3) Uani 1 1 d . . .
H4A H -0.2118 0.6076 0.3917 0.038 Uiso 1 1 calc R . .
H4B H -0.1326 0.5369 0.4200 0.038 Uiso 1 1 calc R . .
C5 C -0.02934(11) 0.51111(12) 0.26604(11) 0.0229(3) Uani 1 1 d . . .
C6 C 0.04271(12) 0.54616(12) 0.20643(11) 0.0229(3) Uani 1 1 d . . .
H6B H 0.0283 0.5996 0.1787 0.027 Uiso 1 1 calc R . .
C7 C -0.00155(11) 0.43189(12) 0.30717(11) 0.0227(3) Uani 1 1 d . . .
H7A H -0.0454 0.4082 0.3480 0.027 Uiso 1 1 calc R . .
C8 C 0.13300(11) 0.50169(12) 0.18966(11) 0.0213(3) Uani 1 1 d . . .
H8A H 0.1790 0.5272 0.1514 0.026 Uiso 1 1 calc R . .
C9 C 0.09010(11) 0.38840(11) 0.28793(11) 0.0195(3) Uani 1 1 d . . .
C10 C 0.15940(11) 0.41950(11) 0.22734(10) 0.0185(3) Uani 1 1 d . . .
C11 C 0.26823(11) 0.28497(11) 0.25517(10) 0.0186(3) Uani 1 1 d . . .
C12 C 0.19904(11) 0.26657(11) 0.32072(11) 0.0196(3) Uani 1 1 d . . .
C13 C 0.21486(12) 0.19786(12) 0.37645(11) 0.0221(3) Uani 1 1 d . . .
H13A H 0.1676 0.1891 0.4206 0.027 Uiso 1 1 calc R . .
C14 C 0.37077(12) 0.15827(13) 0.29895(11) 0.0237(3) Uani 1 1 d . . .
H14A H 0.4279 0.1209 0.2893 0.028 Uiso 1 1 calc R . .
C15 C 0.30084(12) 0.14172(12) 0.36704(11) 0.0229(3) Uani 1 1 d . . .
C16 C 0.35443(11) 0.22953(12) 0.24707(11) 0.0221(3) Uani 1 1 d . . .
H16A H 0.4030 0.2412 0.2048 0.026 Uiso 1 1 calc R . .
C17 C 0.14308(16) -0.02011(16) 0.45237(18) 0.0487(5) Uani 1 1 d . . .
H17A H 0.1052 -0.0188 0.5086 0.073 Uiso 1 1 calc R . .
H17B H 0.1532 -0.0978 0.4154 0.073 Uiso 1 1 calc R . .
H17C H 0.0995 -0.0011 0.4014 0.073 Uiso 1 1 calc R . .
C18 C 0.25474(14) 0.06972(15) 0.50199(14) 0.0369(4) Uani 1 1 d . . .
H18A H 0.2436 0.1475 0.5408 0.044 Uiso 1 1 calc R . .
H18B H 0.2971 0.0509 0.5547 0.044 Uiso 1 1 calc R . .
C19 C 0.33677(17) -0.11722(16) 0.28573(16) 0.0459(5) Uani 1 1 d . . .
H19A H 0.3867 -0.1671 0.2720 0.069 Uiso 1 1 calc R . .
H19B H 0.3239 -0.0932 0.2279 0.069 Uiso 1 1 calc R . .
H19C H 0.2673 -0.1605 0.2896 0.069 Uiso 1 1 calc R . .
C20 C 0.38796(13) -0.00793(14) 0.39280(13) 0.0306(3) Uani 1 1 d . . .
H20A H 0.4030 -0.0337 0.4499 0.037 Uiso 1 1 calc R . .
H20B H 0.4588 0.0337 0.3883 0.037 Uiso 1 1 calc R . .
C21 C 0.25577(11) 0.36726(11) 0.20133(10) 0.0177(3) Uani 1 1 d . . .
C22 C 0.40238(11) 0.46191(11) 0.14519(11) 0.0181(3) Uani 1 1 d . . .
C23 C 0.49751(11) 0.54621(12) 0.15580(12) 0.0217(3) Uani 1 1 d . . .
H23A H 0.5244 0.5436 0.0955 0.026 Uiso 1 1 calc R . .
C24 C 0.55063(12) 0.63366(12) 0.25864(12) 0.0256(3) Uani 1 1 d . . .
H24A H 0.6128 0.6924 0.2674 0.031 Uiso 1 1 calc R . .
C25 C 0.51260(12) 0.63544(13) 0.34955(12) 0.0272(3) Uani 1 1 d . . .
H25A H 0.5506 0.6942 0.4183 0.033 Uiso 1 1 calc R . .
C26 C 0.41828(11) 0.55008(12) 0.33850(11) 0.0240(3) Uani 1 1 d . . .
H26A H 0.3930 0.5503 0.3989 0.029 Uiso 1 1 calc R . .
C27 C 0.36329(11) 0.46481(11) 0.23470(11) 0.0184(3) Uani 1 1 d . . .
C28 C 0.32572(11) 0.36197(11) 0.04565(11) 0.0173(3) Uani 1 1 d . . .
C29 C 0.15039(11) 0.21069(11) 0.00663(10) 0.0186(3) Uani 1 1 d . . .
C30 C 0.05001(12) 0.23657(13) -0.01810(11) 0.0250(3) Uani 1 1 d . . .
H30A H 0.0460 0.3149 0.0119 0.030 Uiso 1 1 calc R . .
C31 C -0.04405(12) 0.14695(14) -0.08689(12) 0.0297(3) Uani 1 1 d . . .
H31A H -0.1104 0.1652 -0.1039 0.036 Uiso 1 1 calc R . .
C32 C -0.03853(12) 0.03066(13) -0.12989(12) 0.0284(3) Uani 1 1 d . . .
H32A H -0.1020 -0.0302 -0.1736 0.034 Uiso 1 1 calc R . .
C33 C 0.06088(12) 0.00485(12) -0.10811(11) 0.0255(3) Uani 1 1 d . . .
H33A H 0.0636 -0.0739 -0.1384 0.031 Uiso 1 1 calc R . .
C34 C 0.15845(11) 0.09363(12) -0.04153(11) 0.0206(3) Uani 1 1 d . . .
C35 C 0.26654(12) 0.05941(12) -0.02755(11) 0.0232(3) Uani 1 1 d . . .
H35A H 0.3289 0.1285 -0.0055 0.028 Uiso 1 1 calc R . .
H35B H 0.2716 0.0320 0.0293 0.028 Uiso 1 1 calc R . .
C36 C 0.28462(12) 0.00834(12) -0.21374(11) 0.0235(3) Uani 1 1 d . . .
H36A H 0.3602 0.0562 -0.1979 0.028 Uiso 1 1 calc R . .
H36B H 0.2343 0.0575 -0.2141 0.028 Uiso 1 1 calc R . .
C37 C 0.25768(12) -0.09639(12) -0.32345(11) 0.0231(3) Uani 1 1 d . . .
C38 C 0.14971(13) -0.17143(14) -0.36856(12) 0.0295(3) Uani 1 1 d . . .
H38A H 0.0933 -0.1561 -0.3324 0.035 Uiso 1 1 calc R . .
C39 C 0.12787(14) -0.26857(14) -0.46743(13) 0.0341(4) Uani 1 1 d . . .
H39A H 0.0563 -0.3191 -0.4994 0.041 Uiso 1 1 calc R . .
C40 C 0.31814(13) -0.21130(13) -0.46817(13) 0.0306(3) Uani 1 1 d . . .
H40A H 0.3759 -0.2257 -0.5026 0.037 Uiso 1 1 calc R . .
C41 C 0.21398(14) -0.28984(14) -0.51844(13) 0.0325(4) Uani 1 1 d . . .
H41A H 0.2019 -0.3552 -0.5847 0.039 Uiso 1 1 calc R . .
C42 C 0.36499(12) -0.08577(12) -0.11262(12) 0.0240(3) Uani 1 1 d . . .
H42A H 0.4301 -0.0213 -0.0658 0.029 Uiso 1 1 calc R . .
H42B H 0.3825 -0.1261 -0.1820 0.029 Uiso 1 1 calc R . .
C43 C 0.34271(12) -0.17204(12) -0.06263(11) 0.0228(3) Uani 1 1 d . . .
C44 C 0.23592(12) -0.22983(12) -0.06615(12) 0.0260(3) Uani 1 1 d . . .
H44A H 0.1742 -0.2111 -0.0942 0.031 Uiso 1 1 calc R . .
C45 C 0.22291(12) -0.31622(13) -0.02700(13) 0.0286(3) Uani 1 1 d . . .
H45A H 0.1522 -0.3567 -0.0291 0.034 Uiso 1 1 calc R . .
C46 C 0.31542(13) -0.34101(13) 0.01469(13) 0.0299(3) Uani 1 1 d . . .
H46A H 0.3089 -0.3989 0.0407 0.036 Uiso 1 1 calc R . .
C47 C 0.41909(13) -0.27762(13) 0.01713(13) 0.0307(4) Uani 1 1 d . . .
H47A H 0.4819 -0.2933 0.0471 0.037 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 0.0033 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'
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
C12 O1 C9 118.68(10) . . ?
C5 N1 C2 121.33(12) . . ?
C5 N1 C4 122.32(12) . . ?
C2 N1 C4 116.35(12) . . ?
C15 N2 C18 119.97(13) . . ?
C15 N2 C20 121.29(12) . . ?
C18 N2 C20 117.66(12) . . ?
C28 N3 C29 122.77(11) . . ?
C28 N3 C21 113.64(10) . . ?
C29 N3 C21 123.06(10) . . ?
C42 N4 C36 109.49(11) . . ?
C42 N4 C35 111.39(11) . . ?
C36 N4 C35 111.52(10) . . ?
C37 N5 C40 117.30(13) . . ?
C47 N6 C43 117.51(13) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C1 113.95(14) . . ?
N1 C2 H2A 108.8 . . ?
C1 C2 H2A 108.8 . . ?
N1 C2 H2B 108.8 . . ?
C1 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 C3 114.43(13) . . ?
N1 C4 H4A 108.7 . . ?
C3 C4 H4A 108.7 . . ?
N1 C4 H4B 108.7 . . ?
C3 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
N1 C5 C7 122.18(13) . . ?
N1 C5 C6 121.08(12) . . ?
C7 C5 C6 116.74(13) . . ?
C8 C6 C5 120.47(13) . . ?
C8 C6 H6B 119.8 . . ?
C5 C6 H6B 119.8 . . ?
C9 C7 C5 121.04(13) . . ?
C9 C7 H7A 119.5 . . ?
C5 C7 H7A 119.5 . . ?
C6 C8 C10 123.23(13) . . ?
C6 C8 H8A 118.4 . . ?
C10 C8 H8A 118.4 . . ?
O1 C9 C7 114.85(12) . . ?
O1 C9 C10 122.40(12) . . ?
C7 C9 C10 122.75(12) . . ?
C9 C10 C8 115.72(12) . . ?
C9 C10 C21 122.81(12) . . ?
C8 C10 C21 121.46(12) . . ?
C12 C11 C16 116.45(12) . . ?
C12 C11 C21 121.94(12) . . ?
C16 C11 C21 121.49(12) . . ?
O1 C12 C13 114.47(12) . . ?
O1 C12 C11 123.28(12) . . ?
C13 C12 C11 122.24(13) . . ?
C12 C13 C15 120.91(13) . . ?
C12 C13 H13A 119.5 . . ?
C15 C13 H13A 119.5 . . ?
C16 C14 C15 120.21(13) . . ?
C16 C14 H14A 119.9 . . ?
C15 C14 H14A 119.9 . . ?
N2 C15 C13 121.89(13) . . ?
N2 C15 C14 120.77(13) . . ?
C13 C15 C14 117.32(12) . . ?
C14 C16 C11 122.84(13) . . ?
C14 C16 H16A 118.6 . . ?
C11 C16 H16A 118.6 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 C17 114.21(15) . . ?
N2 C18 H18A 108.7 . . ?
C17 C18 H18A 108.7 . . ?
N2 C18 H18B 108.7 . . ?
C17 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 C19 115.08(13) . . ?
N2 C20 H20A 108.5 . . ?
C19 C20 H20A 108.5 . . ?
N2 C20 H20B 108.5 . . ?
C19 C20 H20B 108.5 . . ?
H20A C20 H20B 107.5 . . ?
N3 C21 C10 111.60(10) . . ?
N3 C21 C11 112.17(10) . . ?
C10 C21 C11 110.56(11) . . ?
N3 C21 C27 100.04(10) . . ?
C10 C21 C27 110.97(10) . . ?
C11 C21 C27 111.12(10) . . ?
C27 C22 C23 121.08(12) . . ?
C27 C22 C28 108.94(11) . . ?
C23 C22 C28 129.95(12) . . ?
C24 C23 C22 117.92(13) . . ?
C24 C23 H23A 121.0 . . ?
C22 C23 H23A 121.0 . . ?
C23 C24 C25 121.12(13) . . ?
C23 C24 H24A 119.4 . . ?
C25 C24 H24A 119.4 . . ?
C26 C25 C24 120.63(13) . . ?
C26 C25 H25A 119.7 . . ?
C24 C25 H25A 119.7 . . ?
C27 C26 C25 117.95(13) . . ?
C27 C26 H26A 121.0 . . ?
C25 C26 H26A 121.0 . . ?
C22 C27 C26 121.25(12) . . ?
C22 C27 C21 111.01(11) . . ?
C26 C27 C21 127.72(12) . . ?
O2 C28 N3 125.49(12) . . ?
O2 C28 C22 128.27(12) . . ?
N3 C28 C22 106.24(11) . . ?
C30 C29 C34 120.03(12) . . ?
C30 C29 N3 118.51(12) . . ?
C34 C29 N3 121.45(12) . . ?
C31 C30 C29 120.81(13) . . ?
C31 C30 H30A 119.6 . . ?
C29 C30 H30A 119.6 . . ?
C32 C31 C30 119.55(14) . . ?
C32 C31 H31A 120.2 . . ?
C30 C31 H31A 120.2 . . ?
C33 C32 C31 119.91(13) . . ?
C33 C32 H32A 120.0 . . ?
C31 C32 H32A 120.0 . . ?
C32 C33 C34 122.03(13) . . ?
C32 C33 H33A 119.0 . . ?
C34 C33 H33A 119.0 . . ?
C29 C34 C33 117.52(13) . . ?
C29 C34 C35 123.47(12) . . ?
C33 C34 C35 118.99(12) . . ?
N4 C35 C34 110.86(11) . . ?
N4 C35 H35A 109.5 . . ?
C34 C35 H35A 109.5 . . ?
N4 C35 H35B 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 108.1 . . ?
N4 C36 C37 109.11(11) . . ?
N4 C36 H36A 109.9 . . ?
C37 C36 H36A 109.9 . . ?
N4 C36 H36B 109.9 . . ?
C37 C36 H36B 109.9 . . ?
H36A C36 H36B 108.3 . . ?
N5 C37 C38 122.40(13) . . ?
N5 C37 C36 117.44(12) . . ?
C38 C37 C36 120.14(13) . . ?
C39 C38 C37 119.08(14) . . ?
C39 C38 H38A 120.5 . . ?
C37 C38 H38A 120.5 . . ?
C38 C39 C41 119.07(14) . . ?
C38 C39 H39A 120.5 . . ?
C41 C39 H39A 120.5 . . ?
N5 C40 C41 124.07(15) . . ?
N5 C40 H40A 118.0 . . ?
C41 C40 H40A 118.0 . . ?
C40 C41 C39 118.08(14) . . ?
C40 C41 H41A 121.0 . . ?
C39 C41 H41A 121.0 . . ?
N4 C42 C43 114.56(12) . . ?
N4 C42 H42A 108.6 . . ?
C43 C42 H42A 108.6 . . ?
N4 C42 H42B 108.6 . . ?
C43 C42 H42B 108.6 . . ?
H42A C42 H42B 107.6 . . ?
N6 C43 C44 122.42(13) . . ?
N6 C43 C42 114.65(12) . . ?
C44 C43 C42 122.77(13) . . ?
C43 C44 C45 118.80(13) . . ?
C43 C44 H44A 120.6 . . ?
C45 C44 H44A 120.6 . . ?
C46 C45 C44 119.22(14) . . ?
C46 C45 H45A 120.4 . . ?
C44 C45 H45A 120.4 . . ?
C45 C46 C47 118.31(13) . . ?
C45 C46 H46A 120.8 . . ?
C47 C46 H46A 120.8 . . ?
N6 C47 C46 123.71(14) . . ?
N6 C47 H47A 118.1 . . ?
C46 C47 H47A 118.1 . . ?
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 C12 1.3799(16) . ?
O1 C9 1.3809(16) . ?
O2 C28 1.2231(16) . ?
N1 C5 1.3692(18) . ?
N1 C2 1.4624(19) . ?
N1 C4 1.4711(19) . ?
N2 C15 1.3815(17) . ?
N2 C18 1.455(2) . ?
N2 C20 1.459(2) . ?
N3 C28 1.3700(16) . ?
N3 C29 1.4429(16) . ?
N3 C21 1.5064(17) . ?
N4 C42 1.4593(18) . ?
N4 C36 1.4723(17) . ?
N4 C35 1.4784(17) . ?
N5 C37 1.3398(19) . ?
N5 C40 1.3429(19) . ?
N6 C47 1.3382(19) . ?
N6 C43 1.3422(18) . ?
C1 C2 1.514(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.517(2) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C7 1.404(2) . ?
C5 C6 1.426(2) . ?
C6 C8 1.370(2) . ?
C6 H6B 0.9300 . ?
C7 C9 1.385(2) . ?
C7 H7A 0.9300 . ?
C8 C10 1.4029(19) . ?
C8 H8A 0.9300 . ?
C9 C10 1.3931(19) . ?
C10 C21 1.5100(18) . ?
C11 C12 1.3905(19) . ?
C11 C16 1.3948(19) . ?
C11 C21 1.5140(17) . ?
C12 C13 1.3887(19) . ?
C13 C15 1.398(2) . ?
C13 H13A 0.9300 . ?
C14 C16 1.3779(19) . ?
C14 C15 1.418(2) . ?
C14 H14A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 C18 1.502(2) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.519(2) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C27 1.5234(17) . ?
C22 C27 1.3783(19) . ?
C22 C23 1.3936(18) . ?
C22 C28 1.4907(18) . ?
C23 C24 1.381(2) . ?
C23 H23A 0.9300 . ?
C24 C25 1.394(2) . ?
C24 H24A 0.9300 . ?
C25 C26 1.392(2) . ?
C25 H25A 0.9300 . ?
C26 C27 1.3854(18) . ?
C26 H26A 0.9300 . ?
C29 C30 1.3933(19) . ?
C29 C34 1.4011(19) . ?
C30 C31 1.387(2) . ?
C30 H30A 0.9300 . ?
C31 C32 1.379(2) . ?
C31 H31A 0.9300 . ?
C32 C33 1.374(2) . ?
C32 H32A 0.9300 . ?
C33 C34 1.4032(19) . ?
C33 H33A 0.9300 . ?
C34 C35 1.5133(19) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.5093(19) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.396(2) . ?
C38 C39 1.379(2) . ?
C38 H38A 0.9300 . ?
C39 C41 1.384(2) . ?
C39 H39A 0.9300 . ?
C40 C41 1.379(2) . ?
C40 H40A 0.9300 . ?
C41 H41A 0.9300 . ?
C42 C43 1.5074(19) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.388(2) . ?
C44 C45 1.390(2) . ?
C44 H44A 0.9300 . ?
C45 C46 1.369(2) . ?
C45 H45A 0.9300 . ?
C46 C47 1.385(2) . ?
C46 H46A 0.9300 . ?
C47 H47A 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
C5 N1 C2 C1 -90.48(17) . . . . ?
C4 N1 C2 C1 89.88(17) . . . . ?
C5 N1 C4 C3 -90.91(17) . . . . ?
C2 N1 C4 C3 88.73(16) . . . . ?
C2 N1 C5 C7 -168.24(13) . . . . ?
C4 N1 C5 C7 11.4(2) . . . . ?
C2 N1 C5 C6 12.6(2) . . . . ?
C4 N1 C5 C6 -167.81(13) . . . . ?
N1 C5 C6 C8 -179.65(13) . . . . ?
C7 C5 C6 C8 1.12(19) . . . . ?
N1 C5 C7 C9 179.27(13) . . . . ?
C6 C5 C7 C9 -1.50(19) . . . . ?
C5 C6 C8 C10 1.0(2) . . . . ?
C12 O1 C9 C7 -178.98(11) . . . . ?
C12 O1 C9 C10 0.40(18) . . . . ?
C5 C7 C9 O1 179.19(12) . . . . ?
C5 C7 C9 C10 -0.2(2) . . . . ?
O1 C9 C10 C8 -177.15(11) . . . . ?
C7 C9 C10 C8 2.18(19) . . . . ?
O1 C9 C10 C21 3.97(19) . . . . ?
C7 C9 C10 C21 -176.71(12) . . . . ?
C6 C8 C10 C9 -2.58(19) . . . . ?
C6 C8 C10 C21 176.32(12) . . . . ?
C9 O1 C12 C13 175.82(11) . . . . ?
C9 O1 C12 C11 -5.35(18) . . . . ?
C16 C11 C12 O1 -178.08(11) . . . . ?
C21 C11 C12 O1 5.87(19) . . . . ?
C16 C11 C12 C13 0.66(19) . . . . ?
C21 C11 C12 C13 -175.38(12) . . . . ?
O1 C12 C13 C15 177.55(11) . . . . ?
C11 C12 C13 C15 -1.3(2) . . . . ?
C18 N2 C15 C13 -4.6(2) . . . . ?
C20 N2 C15 C13 163.26(13) . . . . ?
C18 N2 C15 C14 173.49(14) . . . . ?
C20 N2 C15 C14 -18.6(2) . . . . ?
C12 C13 C15 N2 178.38(12) . . . . ?
C12 C13 C15 C14 0.2(2) . . . . ?
C16 C14 C15 N2 -176.72(12) . . . . ?
C16 C14 C15 C13 1.5(2) . . . . ?
C15 C14 C16 C11 -2.2(2) . . . . ?
C12 C11 C16 C14 1.1(2) . . . . ?
C21 C11 C16 C14 177.15(12) . . . . ?
C15 N2 C18 C17 82.80(18) . . . . ?
C20 N2 C18 C17 -85.51(17) . . . . ?
C15 N2 C20 C19 -69.16(18) . . . . ?
C18 N2 C20 C19 98.98(17) . . . . ?
C28 N3 C21 C10 113.76(12) . . . . ?
C29 N3 C21 C10 -58.13(15) . . . . ?
C28 N3 C21 C11 -121.54(12) . . . . ?
C29 N3 C21 C11 66.57(15) . . . . ?
C28 N3 C21 C27 -3.69(13) . . . . ?
C29 N3 C21 C27 -175.58(11) . . . . ?
C9 C10 C21 N3 122.34(13) . . . . ?
C8 C10 C21 N3 -56.48(15) . . . . ?
C9 C10 C21 C11 -3.25(17) . . . . ?
C8 C10 C21 C11 177.93(11) . . . . ?
C9 C10 C21 C27 -127.02(13) . . . . ?
C8 C10 C21 C27 54.16(16) . . . . ?
C12 C11 C21 N3 -126.71(13) . . . . ?
C16 C11 C21 N3 57.44(16) . . . . ?
C12 C11 C21 C10 -1.44(17) . . . . ?
C16 C11 C21 C10 -177.29(11) . . . . ?
C12 C11 C21 C27 122.25(13) . . . . ?
C16 C11 C21 C27 -53.60(16) . . . . ?
C27 C22 C23 C24 -0.80(19) . . . . ?
C28 C22 C23 C24 176.90(13) . . . . ?
C22 C23 C24 C25 2.1(2) . . . . ?
C23 C24 C25 C26 -1.4(2) . . . . ?
C24 C25 C26 C27 -0.7(2) . . . . ?
C23 C22 C27 C26 -1.3(2) . . . . ?
C28 C22 C27 C26 -179.40(12) . . . . ?
C23 C22 C27 C21 177.35(12) . . . . ?
C28 C22 C27 C21 -0.78(15) . . . . ?
C25 C26 C27 C22 2.0(2) . . . . ?
C25 C26 C27 C21 -176.38(13) . . . . ?
N3 C21 C27 C22 2.55(13) . . . . ?
C10 C21 C27 C22 -115.36(12) . . . . ?
C11 C21 C27 C22 121.19(12) . . . . ?
N3 C21 C27 C26 -178.94(13) . . . . ?
C10 C21 C27 C26 63.15(17) . . . . ?
C11 C21 C27 C26 -60.31(17) . . . . ?
C29 N3 C28 O2 -4.1(2) . . . . ?
C21 N3 C28 O2 -175.97(12) . . . . ?
C29 N3 C28 C22 175.32(11) . . . . ?
C21 N3 C28 C22 3.40(14) . . . . ?
C27 C22 C28 O2 177.78(13) . . . . ?
C23 C22 C28 O2 -0.1(2) . . . . ?
C27 C22 C28 N3 -1.57(14) . . . . ?
C23 C22 C28 N3 -179.49(13) . . . . ?
C28 N3 C29 C30 -97.23(15) . . . . ?
C21 N3 C29 C30 73.92(16) . . . . ?
C28 N3 C29 C34 81.50(16) . . . . ?
C21 N3 C29 C34 -107.35(15) . . . . ?
C34 C29 C30 C31 2.6(2) . . . . ?
N3 C29 C30 C31 -178.68(13) . . . . ?
C29 C30 C31 C32 1.0(2) . . . . ?
C30 C31 C32 C33 -2.7(2) . . . . ?
C31 C32 C33 C34 0.8(2) . . . . ?
C30 C29 C34 C33 -4.34(19) . . . . ?
N3 C29 C34 C33 176.95(12) . . . . ?
C30 C29 C34 C35 174.09(13) . . . . ?
N3 C29 C34 C35 -4.6(2) . . . . ?
C32 C33 C34 C29 2.7(2) . . . . ?
C32 C33 C34 C35 -175.79(13) . . . . ?
C42 N4 C35 C34 -168.58(11) . . . . ?
C36 N4 C35 C34 68.76(14) . . . . ?
C29 C34 C35 N4 -141.74(13) . . . . ?
C33 C34 C35 N4 36.66(17) . . . . ?
C42 N4 C36 C37 72.41(14) . . . . ?
C35 N4 C36 C37 -163.85(11) . . . . ?
C40 N5 C37 C38 -0.6(2) . . . . ?
C40 N5 C37 C36 177.37(12) . . . . ?
N4 C36 C37 N5 -112.10(14) . . . . ?
N4 C36 C37 C38 65.94(16) . . . . ?
N5 C37 C38 C39 -0.1(2) . . . . ?
C36 C37 C38 C39 -178.09(13) . . . . ?
C37 C38 C39 C41 0.9(2) . . . . ?
C37 N5 C40 C41 0.7(2) . . . . ?
N5 C40 C41 C39 0.0(2) . . . . ?
C38 C39 C41 C40 -0.8(2) . . . . ?
C36 N4 C42 C43 -158.47(11) . . . . ?
C35 N4 C42 C43 77.71(14) . . . . ?
C47 N6 C43 C44 0.2(2) . . . . ?
C47 N6 C43 C42 -175.22(13) . . . . ?
N4 C42 C43 N6 -163.84(12) . . . . ?
N4 C42 C43 C44 20.73(19) . . . . ?
N6 C43 C44 C45 -1.1(2) . . . . ?
C42 C43 C44 C45 174.01(13) . . . . ?
C43 C44 C45 C46 0.6(2) . . . . ?
C44 C45 C46 C47 0.6(2) . . . . ?
C43 N6 C47 C46 1.1(2) . . . . ?
C45 C46 C47 N6 -1.6(2) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30661036
