#------------------------------------------------------------------------------
#$Date: 2017-10-14 21:27:35 +0200 (Sat 14 de Oct de 2017) $
#$Revision: 202017 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/38/7003829.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_7003829
loop_
_publ_author_name
'Song, Xue-Qin'
'Liu, Wei-Sheng'
'Dou, Wei'
'Zheng, Jiang-Rong'
'Tang, Xiao-Liang'
'Zhang, Hong-Rui'
'Wang, Da-Qi'
_publ_section_title
;
 Tuning the self-assembly and luminescence properties of lanthanide
 coordination polymers by ligand design
;
_journal_issue                   27
_journal_name_full               'Dalton Transactions'
_journal_page_first              3582
_journal_page_last               3591
_journal_paper_doi               10.1039/b800217g
_journal_year                    2008
_chemical_formula_sum            'C48 H45 N3 O9'
_chemical_formula_weight         807.87
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.2180(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9278(2)
_cell_length_b                   15.1760(4)
_cell_length_c                   31.0232(8)
_cell_measurement_reflns_used    2991
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.28
_cell_measurement_theta_min      2.33
_cell_volume                     4185.86(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            22130
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       0.0022(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     702
_refine_ls_number_reflns         7759
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1135
_refine_ls_R_factor_gt           0.0529
_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)+(0.0716P)²+0.1838P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1263
_refine_ls_wR_factor_ref         0.1578
_reflns_number_gt                4118
_reflns_number_total             7759
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b800217g.txt
_cod_data_source_block           z060622songxq18_0m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7003829
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.3510(4) 0.3727(3) -0.02281(12) 0.0781(10) Uani 1 1 d . . .
C2 C -0.2378(5) 0.3860(3) 0.00630(12) 0.0837(10) Uani 1 1 d . . .
C3 C -0.3644(3) 0.2815(2) -0.02818(11) 0.0646(9) Uani 1 1 d . . .
C4 C -0.2616(3) 0.2423(2) -0.00190(9) 0.0595(7) Uani 1 1 d . . .
C5 C -0.2226(3) 0.1492(2) 0.00673(14) 0.0715(9) Uani 1 1 d . . .
C6 C -0.0417(3) 0.08721(17) -0.03967(9) 0.0528(7) Uani 1 1 d . . .
C7 C 0.1201(3) 0.07369(15) -0.04735(8) 0.0455(6) Uani 1 1 d . . .
C8 C 0.1484(4) 0.03531(18) -0.08670(9) 0.0614(8) Uani 1 1 d . . .
C9 C 0.2924(4) 0.0232(2) -0.09836(11) 0.0697(8) Uani 1 1 d . . .
C10 C 0.4120(4) 0.04764(19) -0.07039(10) 0.0655(8) Uani 1 1 d . . .
C11 C 0.3893(3) 0.08494(18) -0.03116(9) 0.0561(7) Uani 1 1 d . . .
C12 C 0.2446(3) 0.09944(15) -0.01967(8) 0.0461(6) Uani 1 1 d . . .
C13 C 0.3408(3) 0.1826(2) 0.04390(9) 0.0533(7) Uani 1 1 d . . .
C14 C 0.2757(2) 0.23486(17) 0.07882(8) 0.0463(6) Uani 1 1 d . . .
C15 C 0.2265(2) 0.32149(18) 0.07014(8) 0.0493(6) Uani 1 1 d . . .
C16 C 0.1768(2) 0.37241(17) 0.10372(8) 0.0489(6) Uani 1 1 d . . .
C17 C 0.1679(3) 0.33511(17) 0.14486(8) 0.0514(7) Uani 1 1 d . . .
C18 C 0.2155(3) 0.24835(17) 0.15297(8) 0.0501(6) Uani 1 1 d . . .
C19 C 0.2698(3) 0.19773(17) 0.11997(8) 0.0491(6) Uani 1 1 d . . .
C20 C 0.3206(5) 0.1033(2) 0.12824(14) 0.0752(9) Uani 1 1 d . . .
C21 C 0.2287(5) 0.3594(3) 0.02519(11) 0.0738(9) Uani 1 1 d . . .
C22 C 0.1057(5) 0.3886(3) 0.18031(12) 0.0753(10) Uani 1 1 d . . .
C23 C 0.2051(4) 0.2109(2) 0.19737(9) 0.0642(8) Uani 1 1 d . . .
C24 C 0.2784(3) 0.2634(2) 0.26953(8) 0.0610(7) Uani 1 1 d . . .
C25 C 0.2003(4) 0.1967(3) 0.28845(11) 0.0839(10) Uani 1 1 d . . .
C26 C 0.1652(5) 0.2062(4) 0.33084(13) 0.1055(13) Uani 1 1 d . . .
C27 C 0.2061(5) 0.2814(4) 0.35374(13) 0.1050(13) Uani 1 1 d . . .
C28 C 0.2846(4) 0.3461(3) 0.33510(11) 0.0862(11) Uani 1 1 d . . .
C29 C 0.3239(3) 0.3397(2) 0.29280(9) 0.0646(8) Uani 1 1 d . . .
C30 C 0.4070(3) 0.4155(2) 0.27602(10) 0.0685(8) Uani 1 1 d . . .
C31 C 0.5707(4) 0.4719(3) 0.22316(13) 0.0854(10) Uani 1 1 d . . .
C32 C 0.7285(5) 0.4741(3) 0.24239(15) 0.1014(13) Uani 1 1 d . . .
C33 C 0.8063(6) 0.4302(4) 0.27359(19) 0.151(2) Uani 1 1 d . . .
H33A H 0.7724 0.3841 0.2899 0.181 Uiso 1 1 calc R . .
C34 C 0.9500(10) 0.4673(10) 0.2772(4) 0.267(9) Uani 1 1 d . . .
H34A H 1.0290 0.4496 0.2969 0.321 Uiso 1 1 calc R . .
C35 C 0.9571(13) 0.5287(10) 0.2495(5) 0.313(12) Uani 1 1 d . . .
H35A H 1.0418 0.5622 0.2454 0.375 Uiso 1 1 calc R . .
C36 C 0.1391(3) 0.46830(19) 0.09694(12) 0.0590(7) Uani 1 1 d . . .
C37 C -0.0846(3) 0.55959(17) 0.09615(8) 0.0512(6) Uani 1 1 d . . .
C38 C 0.0000(3) 0.63557(19) 0.09358(10) 0.0663(8) Uani 1 1 d . . .
C39 C -0.0661(4) 0.7171(2) 0.09757(12) 0.0813(10) Uani 1 1 d . . .
C40 C -0.2156(4) 0.7239(2) 0.10303(12) 0.0830(10) Uani 1 1 d . . .
C41 C -0.2995(4) 0.6487(2) 0.10510(10) 0.0712(9) Uani 1 1 d . . .
C42 C -0.2382(3) 0.56497(17) 0.10207(8) 0.0532(7) Uani 1 1 d . . .
C43 C -0.3441(3) 0.48943(19) 0.10562(9) 0.0596(7) Uani 1 1 d . . .
C44 C -0.3803(4) 0.3309(2) 0.11292(13) 0.0718(9) Uani 1 1 d . . .
C45 C -0.3093(3) 0.2631(2) 0.14187(10) 0.0639(8) Uani 1 1 d . . .
C46 C -0.2099(4) 0.2002(3) 0.13773(14) 0.1041(12) Uani 1 1 d . . .
H46 H -0.1640 0.1866 0.1128 0.125 Uiso 1 1 calc R . .
C47 C -0.1854(6) 0.1565(3) 0.17914(19) 0.1117(17) Uani 1 1 d . . .
C48 C -0.2638(7) 0.2016(4) 0.20446(19) 0.149(2) Uani 1 1 d . . .
H48 H -0.2649 0.1903 0.2339 0.179 Uiso 1 1 calc R . .
H1 H 0.411(3) 0.1367(17) 0.0558(7) 0.056(7) Uiso 1 1 d . . .
H2 H 0.389(3) 0.2211(17) 0.0245(8) 0.060(8) Uiso 1 1 d . . .
H3 H 0.062(3) 0.0192(16) -0.1053(8) 0.057(7) Uiso 1 1 d . . .
H4 H 0.182(3) 0.5033(19) 0.1232(9) 0.075(9) Uiso 1 1 d . . .
H5 H 0.478(3) 0.1024(17) -0.0101(8) 0.069(8) Uiso 1 1 d . . .
H6 H 0.229(3) 0.152(2) 0.2014(9) 0.082(11) Uiso 1 1 d . . .
H7 H 0.042(4) 0.435(2) 0.1709(10) 0.101(12) Uiso 1 1 d . . .
H8 H -0.400(3) 0.6510(19) 0.1092(9) 0.083(10) Uiso 1 1 d . . .
H9 H 0.107(3) 0.223(2) 0.2076(9) 0.084(10) Uiso 1 1 d . . .
H10 H -0.260(3) 0.782(2) 0.1084(9) 0.086(10) Uiso 1 1 d . . .
H11 H -0.194(3) 0.4029(19) 0.1117(9) 0.074(9) Uiso 1 1 d . . .
H12 H 0.108(3) 0.6299(16) 0.0899(8) 0.063(8) Uiso 1 1 d . . .
H13 H 0.304(3) -0.0025(19) -0.1272(10) 0.083(9) Uiso 1 1 d . . .
H14 H 0.000(3) 0.1438(19) 0.0157(9) 0.070(9) Uiso 1 1 d . . .
H15 H -0.485(4) 0.348(2) 0.1226(9) 0.095(10) Uiso 1 1 d . . .
H16 H 0.180(3) 0.4934(18) 0.0710(9) 0.072(9) Uiso 1 1 d . . .
H17 H 0.518(3) 0.0372(18) -0.0775(8) 0.079(9) Uiso 1 1 d . . .
H18 H 0.177(4) 0.289(2) 0.3854(12) 0.111(11) Uiso 1 1 d . . .
H19 H 0.319(4) 0.391(2) 0.0201(11) 0.121(14) Uiso 1 1 d . . .
H20 H 0.295(4) 0.070(3) 0.1030(13) 0.124(14) Uiso 1 1 d . . .
H21 H 0.147(4) 0.400(2) 0.0181(10) 0.095(11) Uiso 1 1 d . . .
H22 H -0.285(4) 0.114(2) -0.0126(10) 0.093(11) Uiso 1 1 d . . .
H23 H 0.044(5) 0.350(3) 0.1983(15) 0.18(2) Uiso 1 1 d . . .
H24 H -0.390(3) 0.306(2) 0.0851(11) 0.091(11) Uiso 1 1 d . . .
H25 H 0.214(4) 0.314(3) 0.0029(13) 0.127(15) Uiso 1 1 d . . .
H26 H 0.312(3) 0.400(2) 0.3505(11) 0.095(11) Uiso 1 1 d . . .
H27 H -0.230(3) 0.134(2) 0.0385(11) 0.091(10) Uiso 1 1 d . . .
H29 H -0.192(4) 0.440(3) 0.0179(12) 0.134(15) Uiso 1 1 d . . .
H30 H 0.554(4) 0.463(2) 0.1887(12) 0.114(12) Uiso 1 1 d . . .
H31 H 0.513(4) 0.531(3) 0.2290(11) 0.108(12) Uiso 1 1 d . . .
H32 H -0.008(4) 0.767(2) 0.0970(10) 0.100(12) Uiso 1 1 d . . .
H33 H 0.419(5) 0.100(2) 0.1391(12) 0.115(14) Uiso 1 1 d . . .
H34 H 0.175(3) 0.143(2) 0.2713(10) 0.097(11) Uiso 1 1 d . . .
H35 H -0.404(4) 0.414(2) -0.0385(11) 0.108(13) Uiso 1 1 d . . .
H36 H 0.473(3) 0.350(2) 0.2292(10) 0.088(11) Uiso 1 1 d . . .
H37 H -0.135(4) 0.109(3) 0.1870(13) 0.136(16) Uiso 1 1 d . . .
H38 H 0.175(5) 0.412(3) 0.2014(15) 0.155(18) Uiso 1 1 d . . .
H39 H 0.106(4) 0.158(3) 0.3419(11) 0.117(13) Uiso 1 1 d . . .
H40 H 0.262(4) 0.075(3) 0.1480(14) 0.135(16) Uiso 1 1 d . . .
H47 H -0.423(3) 0.2596(19) -0.0441(9) 0.062(10) Uiso 1 1 d . . .
N1 N -0.0710(2) 0.12703(17) -0.00302(9) 0.0639(7) Uani 1 1 d . . .
N2 N 0.4843(3) 0.4030(2) 0.24141(9) 0.0715(7) Uani 1 1 d . . .
N3 N -0.2872(3) 0.40942(15) 0.11195(8) 0.0623(7) Uani 1 1 d . . .
O1 O -0.1778(2) 0.30583(17) 0.02008(7) 0.0887(7) Uani 1 1 d . . .
O2 O -0.1432(2) 0.06408(16) -0.06622(6) 0.0865(7) Uani 1 1 d . . .
O3 O 0.21879(17) 0.13915(12) 0.01866(5) 0.0557(5) Uani 1 1 d . . .
O4 O 0.31395(19) 0.25660(13) 0.22737(5) 0.0635(5) Uani 1 1 d . . .
O5 O 0.4071(3) 0.48795(17) 0.29392(8) 0.1043(8) Uani 1 1 d . . .
O6 O 0.8153(5) 0.5373(3) 0.22619(13) 0.1751(18) Uani 1 1 d . . .
O7 O -0.02372(17) 0.47708(11) 0.09243(6) 0.0585(5) Uani 1 1 d . . .
O8 O -0.4805(2) 0.50234(15) 0.10424(8) 0.0980(8) Uani 1 1 d . . .
O9 O -0.3442(3) 0.2671(2) 0.18358(10) 0.1309(10) Uani 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'
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
C2 C1 C3 106.7(4) . . ?
C2 C1 H35 127(2) . . ?
C3 C1 H35 126(2) . . ?
C1 C2 O1 109.3(4) . . ?
C1 C2 H29 131(2) . . ?
O1 C2 H29 119(2) . . ?
C4 C3 C1 109.1(3) . . ?
C4 C3 H47 127(2) . . ?
C1 C3 H47 124(2) . . ?
C3 C4 O1 108.1(3) . . ?
C3 C4 C5 133.4(3) . . ?
O1 C4 C5 118.5(3) . . ?
N1 C5 C4 113.2(3) . . ?
N1 C5 H22 104.1(19) . . ?
C4 C5 H22 108.1(19) . . ?
N1 C5 H27 106.8(17) . . ?
C4 C5 H27 111.0(18) . . ?
H22 C5 H27 114(3) . . ?
O2 C6 N1 121.0(3) . . ?
O2 C6 C7 121.4(3) . . ?
N1 C6 C7 117.6(2) . . ?
C8 C7 C12 117.2(2) . . ?
C8 C7 C6 116.7(2) . . ?
C12 C7 C6 126.0(2) . . ?
C9 C8 C7 122.2(3) . . ?
C9 C8 H3 122.1(14) . . ?
C7 C8 H3 115.7(15) . . ?
C10 C9 C8 119.4(3) . . ?
C10 C9 H13 122.8(16) . . ?
C8 C9 H13 117.7(16) . . ?
C9 C10 C11 120.3(3) . . ?
C9 C10 H17 121.1(16) . . ?
C11 C10 H17 118.6(16) . . ?
C10 C11 C12 120.6(3) . . ?
C10 C11 H5 120.5(14) . . ?
C12 C11 H5 118.9(14) . . ?
O3 C12 C11 121.7(2) . . ?
O3 C12 C7 118.0(2) . . ?
C11 C12 C7 120.3(2) . . ?
O3 C13 C14 108.11(19) . . ?
O3 C13 H1 107.6(14) . . ?
C14 C13 H1 112.2(14) . . ?
O3 C13 H2 107.1(14) . . ?
C14 C13 H2 110.7(15) . . ?
H1 C13 H2 111(2) . . ?
C19 C14 C15 120.9(2) . . ?
C19 C14 C13 119.6(2) . . ?
C15 C14 C13 119.4(2) . . ?
C16 C15 C14 119.2(2) . . ?
C16 C15 C21 120.5(3) . . ?
C14 C15 C21 120.2(3) . . ?
C15 C16 C17 120.1(2) . . ?
C15 C16 C36 120.8(3) . . ?
C17 C16 C36 119.1(2) . . ?
C18 C17 C16 120.1(2) . . ?
C18 C17 C22 120.0(3) . . ?
C16 C17 C22 119.9(3) . . ?
C17 C18 C19 120.3(2) . . ?
C17 C18 C23 118.5(3) . . ?
C19 C18 C23 121.2(3) . . ?
C14 C19 C18 119.3(2) . . ?
C14 C19 C20 119.9(3) . . ?
C18 C19 C20 120.8(3) . . ?
C19 C20 H20 108(2) . . ?
C19 C20 H33 112(2) . . ?
H20 C20 H33 116(3) . . ?
C19 C20 H40 111(3) . . ?
H20 C20 H40 101(3) . . ?
H33 C20 H40 108(3) . . ?
C15 C21 H19 115(2) . . ?
C15 C21 H21 112.4(19) . . ?
H19 C21 H21 106(3) . . ?
C15 C21 H25 112(2) . . ?
H19 C21 H25 107(3) . . ?
H21 C21 H25 104(3) . . ?
C17 C22 H7 116(2) . . ?
C17 C22 H23 110(3) . . ?
H7 C22 H23 105(3) . . ?
C17 C22 H38 117(3) . . ?
H7 C22 H38 106(3) . . ?
H23 C22 H38 101(4) . . ?
O4 C23 C18 108.2(2) . . ?
O4 C23 H6 103.9(19) . . ?
C18 C23 H6 117.1(19) . . ?
O4 C23 H9 105.8(17) . . ?
C18 C23 H9 111.4(17) . . ?
H6 C23 H9 110(3) . . ?
O4 C24 C25 120.9(3) . . ?
O4 C24 C29 118.0(3) . . ?
C25 C24 C29 121.1(3) . . ?
C26 C25 C24 119.4(4) . . ?
C26 C25 H34 122.6(19) . . ?
C24 C25 H34 118.0(19) . . ?
C27 C26 C25 120.2(4) . . ?
C27 C26 H39 124(2) . . ?
C25 C26 H39 115(2) . . ?
C28 C27 C26 120.1(4) . . ?
C28 C27 H18 120(2) . . ?
C26 C27 H18 120(2) . . ?
C27 C28 C29 122.1(4) . . ?
C27 C28 H26 121(2) . . ?
C29 C28 H26 117(2) . . ?
C28 C29 C24 117.2(3) . . ?
C28 C29 C30 116.8(3) . . ?
C24 C29 C30 126.0(3) . . ?
O5 C30 N2 120.5(3) . . ?
O5 C30 C29 120.8(3) . . ?
N2 C30 C29 118.6(3) . . ?
N2 C31 C32 112.4(3) . . ?
N2 C31 H30 106.0(19) . . ?
C32 C31 H30 116.3(18) . . ?
N2 C31 H31 104.8(19) . . ?
C32 C31 H31 112.2(19) . . ?
H30 C31 H31 104(3) . . ?
C33 C32 O6 110.3(5) . . ?
C33 C32 C31 134.7(5) . . ?
O6 C32 C31 114.9(5) . . ?
C32 C33 C34 105.9(8) . . ?
C32 C33 H33A 127.0 . . ?
C34 C33 H33A 127.0 . . ?
C35 C34 C33 110.1(11) . . ?
C35 C34 H34A 125.0 . . ?
C33 C34 H34A 125.0 . . ?
C34 C35 O6 108.5(10) . . ?
C34 C35 H35A 125.8 . . ?
O6 C35 H35A 125.8 . . ?
O7 C36 C16 108.1(2) . . ?
O7 C36 H4 109.0(15) . . ?
C16 C36 H4 109.3(16) . . ?
O7 C36 H16 109.1(15) . . ?
C16 C36 H16 113.0(16) . . ?
H4 C36 H16 108(2) . . ?
O7 C37 C38 122.1(2) . . ?
O7 C37 C42 117.6(2) . . ?
C38 C37 C42 120.3(2) . . ?
C39 C38 C37 120.0(3) . . ?
C39 C38 H12 121.4(15) . . ?
C37 C38 H12 118.6(15) . . ?
C40 C39 C38 120.7(3) . . ?
C40 C39 H32 120(2) . . ?
C38 C39 H32 119(2) . . ?
C39 C40 C41 119.2(3) . . ?
C39 C40 H10 120.3(17) . . ?
C41 C40 H10 120.2(17) . . ?
C40 C41 C42 122.5(3) . . ?
C40 C41 H8 121.4(19) . . ?
C42 C41 H8 116.1(19) . . ?
C41 C42 C37 117.2(3) . . ?
C41 C42 C43 116.1(2) . . ?
C37 C42 C43 126.7(2) . . ?
O8 C43 N3 121.1(3) . . ?
O8 C43 C42 120.4(3) . . ?
N3 C43 C42 118.5(2) . . ?
N3 C44 C45 111.8(2) . . ?
N3 C44 H15 108.9(17) . . ?
C45 C44 H15 110.5(17) . . ?
N3 C44 H24 108(2) . . ?
C45 C44 H24 106(2) . . ?
H15 C44 H24 111(3) . . ?
C46 C45 O9 109.8(3) . . ?
C46 C45 C44 134.7(4) . . ?
O9 C45 C44 115.3(3) . . ?
C45 C46 C47 107.1(4) . . ?
C45 C46 H46 126.4 . . ?
C47 C46 H46 126.4 . . ?
C48 C47 C46 104.5(4) . . ?
C48 C47 H37 124(3) . . ?
C46 C47 H37 131(3) . . ?
C47 C48 O9 113.0(5) . . ?
C47 C48 H48 123.5 . . ?
O9 C48 H48 123.5 . . ?
C6 N1 C5 122.8(3) . . ?
C6 N1 H14 121.6(19) . . ?
C5 N1 H14 115.6(19) . . ?
C30 N2 C31 122.9(3) . . ?
C30 N2 H36 115(2) . . ?
C31 N2 H36 122(2) . . ?
C43 N3 C44 122.8(3) . . ?
C43 N3 H11 118(2) . . ?
C44 N3 H11 118(2) . . ?
C4 O1 C2 106.7(3) . . ?
C12 O3 C13 119.61(18) . . ?
C24 O4 C23 116.3(2) . . ?
C32 O6 C35 105.2(7) . . ?
C37 O7 C36 118.37(19) . . ?
C48 O9 C45 105.4(4) . . ?
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
C1 C2 1.308(5) . ?
C1 C3 1.398(5) . ?
C1 H35 0.90(3) . ?
C2 O1 1.381(4) . ?
C2 H29 0.97(4) . ?
C3 C4 1.313(4) . ?
C3 H47 0.76(3) . ?
C4 O1 1.364(3) . ?
C4 C5 1.474(4) . ?
C5 N1 1.453(3) . ?
C5 H22 0.94(3) . ?
C5 H27 1.02(3) . ?
C6 O2 1.219(3) . ?
C6 N1 1.334(3) . ?
C6 C7 1.499(3) . ?
C7 C8 1.396(4) . ?
C7 C12 1.397(3) . ?
C8 C9 1.379(4) . ?
C8 H3 0.95(2) . ?
C9 C10 1.365(4) . ?
C9 H13 0.99(3) . ?
C10 C11 1.374(4) . ?
C10 H17 1.00(3) . ?
C11 C12 1.388(3) . ?
C11 H5 1.02(3) . ?
C12 O3 1.371(3) . ?
C13 O3 1.442(3) . ?
C13 C14 1.501(3) . ?
C13 H1 0.99(2) . ?
C13 H2 0.97(3) . ?
C14 C19 1.401(3) . ?
C14 C15 1.405(3) . ?
C15 C16 1.401(3) . ?
C15 C21 1.510(4) . ?
C16 C17 1.405(3) . ?
C16 C36 1.504(4) . ?
C17 C18 1.399(3) . ?
C17 C22 1.513(4) . ?
C18 C19 1.401(3) . ?
C18 C23 1.500(4) . ?
C19 C20 1.518(4) . ?
C20 H20 0.94(4) . ?
C20 H33 0.91(4) . ?
C20 H40 0.94(4) . ?
C21 H19 0.96(4) . ?
C21 H21 0.97(3) . ?
C21 H25 0.98(4) . ?
C22 H7 0.94(4) . ?
C22 H23 1.01(5) . ?
C22 H38 0.93(5) . ?
C23 O4 1.458(3) . ?
C23 H6 0.92(3) . ?
C23 H9 0.97(3) . ?
C24 O4 1.378(3) . ?
C24 C25 1.390(4) . ?
C24 C29 1.404(4) . ?
C25 C26 1.387(5) . ?
C25 H34 0.99(3) . ?
C26 C27 1.376(6) . ?
C26 H39 0.98(4) . ?
C27 C28 1.365(5) . ?
C27 H18 1.04(4) . ?
C28 C29 1.392(4) . ?
C28 H26 0.97(3) . ?
C29 C30 1.489(4) . ?
C30 O5 1.231(3) . ?
C30 N2 1.342(4) . ?
C31 N2 1.445(4) . ?
C31 C32 1.479(5) . ?
C31 H30 1.07(4) . ?
C31 H31 1.06(4) . ?
C32 C33 1.319(6) . ?
C32 O6 1.358(5) . ?
C33 C34 1.395(11) . ?
C33 H33A 0.9300 . ?
C34 C35 1.27(2) . ?
C34 H34A 0.9300 . ?
C35 O6 1.406(13) . ?
C35 H35A 0.9300 . ?
C36 O7 1.454(3) . ?
C36 H4 1.02(3) . ?
C36 H16 0.99(3) . ?
C37 O7 1.374(3) . ?
C37 C38 1.385(4) . ?
C37 C42 1.402(3) . ?
C38 C39 1.381(4) . ?
C38 H12 0.98(3) . ?
C39 C40 1.364(4) . ?
C39 H32 0.92(3) . ?
C40 C41 1.370(4) . ?
C40 H10 0.98(3) . ?
C41 C42 1.391(4) . ?
C41 H8 0.92(3) . ?
C42 C43 1.497(4) . ?
C43 O8 1.230(3) . ?
C43 N3 1.324(3) . ?
C44 N3 1.455(4) . ?
C44 C45 1.470(4) . ?
C44 H15 1.04(3) . ?
C44 H24 0.94(3) . ?
C45 C46 1.317(4) . ?
C45 O9 1.359(4) . ?
C46 C47 1.445(6) . ?
C46 H46 0.9300 . ?
C47 C48 1.295(7) . ?
C47 H37 0.87(4) . ?
C48 O9 1.355(5) . ?
C48 H48 0.9300 . ?
N1 H14 0.85(3) . ?
N2 H36 0.89(3) . ?
N3 H11 0.84(3) . ?
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
C3 C1 C2 O1 -0.3(4) . . . . ?
C2 C1 C3 C4 1.1(4) . . . . ?
C1 C3 C4 O1 -1.4(3) . . . . ?
C1 C3 C4 C5 179.7(3) . . . . ?
C3 C4 C5 N1 118.3(4) . . . . ?
O1 C4 C5 N1 -60.5(4) . . . . ?
O2 C6 C7 C8 1.5(4) . . . . ?
N1 C6 C7 C8 -177.4(2) . . . . ?
O2 C6 C7 C12 178.4(3) . . . . ?
N1 C6 C7 C12 -0.4(4) . . . . ?
C12 C7 C8 C9 -0.3(4) . . . . ?
C6 C7 C8 C9 177.0(3) . . . . ?
C7 C8 C9 C10 1.4(4) . . . . ?
C8 C9 C10 C11 -0.8(5) . . . . ?
C9 C10 C11 C12 -0.9(4) . . . . ?
C10 C11 C12 O3 -177.9(2) . . . . ?
C10 C11 C12 C7 2.0(4) . . . . ?
C8 C7 C12 O3 178.5(2) . . . . ?
C6 C7 C12 O3 1.5(4) . . . . ?
C8 C7 C12 C11 -1.4(4) . . . . ?
C6 C7 C12 C11 -178.3(2) . . . . ?
O3 C13 C14 C19 94.7(3) . . . . ?
O3 C13 C14 C15 -87.5(3) . . . . ?
C19 C14 C15 C16 2.7(3) . . . . ?
C13 C14 C15 C16 -175.1(2) . . . . ?
C19 C14 C15 C21 -177.9(3) . . . . ?
C13 C14 C15 C21 4.4(4) . . . . ?
C14 C15 C16 C17 -3.8(3) . . . . ?
C21 C15 C16 C17 176.8(3) . . . . ?
C14 C15 C16 C36 173.3(2) . . . . ?
C21 C15 C16 C36 -6.1(4) . . . . ?
C15 C16 C17 C18 3.0(3) . . . . ?
C36 C16 C17 C18 -174.2(2) . . . . ?
C15 C16 C17 C22 -176.5(3) . . . . ?
C36 C16 C17 C22 6.3(4) . . . . ?
C16 C17 C18 C19 -1.1(3) . . . . ?
C22 C17 C18 C19 178.4(3) . . . . ?
C16 C17 C18 C23 179.7(2) . . . . ?
C22 C17 C18 C23 -0.8(4) . . . . ?
C15 C14 C19 C18 -0.7(3) . . . . ?
C13 C14 C19 C18 177.0(2) . . . . ?
C15 C14 C19 C20 178.7(3) . . . . ?
C13 C14 C19 C20 -3.6(4) . . . . ?
C17 C18 C19 C14 -0.1(3) . . . . ?
C23 C18 C19 C14 179.1(2) . . . . ?
C17 C18 C19 C20 -179.5(3) . . . . ?
C23 C18 C19 C20 -0.3(4) . . . . ?
C17 C18 C23 O4 -68.4(3) . . . . ?
C19 C18 C23 O4 112.4(3) . . . . ?
O4 C24 C25 C26 -179.4(3) . . . . ?
C29 C24 C25 C26 0.8(5) . . . . ?
C24 C25 C26 C27 0.7(6) . . . . ?
C25 C26 C27 C28 -1.5(6) . . . . ?
C26 C27 C28 C29 1.0(6) . . . . ?
C27 C28 C29 C24 0.4(5) . . . . ?
C27 C28 C29 C30 178.9(3) . . . . ?
O4 C24 C29 C28 178.9(2) . . . . ?
C25 C24 C29 C28 -1.3(4) . . . . ?
O4 C24 C29 C30 0.6(4) . . . . ?
C25 C24 C29 C30 -179.6(3) . . . . ?
C28 C29 C30 O5 -17.9(4) . . . . ?
C24 C29 C30 O5 160.4(3) . . . . ?
C28 C29 C30 N2 160.9(3) . . . . ?
C24 C29 C30 N2 -20.9(4) . . . . ?
N2 C31 C32 C33 -3.6(7) . . . . ?
N2 C31 C32 O6 179.6(3) . . . . ?
O6 C32 C33 C34 -0.3(6) . . . . ?
C31 C32 C33 C34 -177.3(6) . . . . ?
C32 C33 C34 C35 -0.6(14) . . . . ?
C33 C34 C35 O6 1.2(17) . . . . ?
C15 C16 C36 O7 104.3(3) . . . . ?
C17 C16 C36 O7 -78.5(3) . . . . ?
O7 C37 C38 C39 -179.9(3) . . . . ?
C42 C37 C38 C39 1.1(4) . . . . ?
C37 C38 C39 C40 -1.6(5) . . . . ?
C38 C39 C40 C41 0.8(6) . . . . ?
C39 C40 C41 C42 0.3(5) . . . . ?
C40 C41 C42 C37 -0.8(5) . . . . ?
C40 C41 C42 C43 179.1(3) . . . . ?
O7 C37 C42 C41 -179.0(2) . . . . ?
C38 C37 C42 C41 0.1(4) . . . . ?
O7 C37 C42 C43 1.2(4) . . . . ?
C38 C37 C42 C43 -179.8(3) . . . . ?
C41 C42 C43 O8 11.2(4) . . . . ?
C37 C42 C43 O8 -169.0(3) . . . . ?
C41 C42 C43 N3 -166.2(3) . . . . ?
C37 C42 C43 N3 13.6(4) . . . . ?
N3 C44 C45 C46 -84.7(5) . . . . ?
N3 C44 C45 O9 90.4(4) . . . . ?
O9 C45 C46 C47 3.8(4) . . . . ?
C44 C45 C46 C47 179.1(3) . . . . ?
C45 C46 C47 C48 -4.6(5) . . . . ?
C46 C47 C48 O9 3.7(6) . . . . ?
O2 C6 N1 C5 -3.1(4) . . . . ?
C7 C6 N1 C5 175.7(2) . . . . ?
C4 C5 N1 C6 -99.5(4) . . . . ?
O5 C30 N2 C31 -0.1(5) . . . . ?
C29 C30 N2 C31 -178.9(3) . . . . ?
C32 C31 N2 C30 90.6(4) . . . . ?
O8 C43 N3 C44 6.9(5) . . . . ?
C42 C43 N3 C44 -175.7(3) . . . . ?
C45 C44 N3 C43 -149.0(3) . . . . ?
C3 C4 O1 C2 1.3(3) . . . . ?
C5 C4 O1 C2 -179.7(3) . . . . ?
C1 C2 O1 C4 -0.6(4) . . . . ?
C11 C12 O3 C13 12.5(4) . . . . ?
C7 C12 O3 C13 -167.4(2) . . . . ?
C14 C13 O3 C12 168.9(2) . . . . ?
C25 C24 O4 C23 34.2(4) . . . . ?
C29 C24 O4 C23 -146.0(3) . . . . ?
C18 C23 O4 C24 150.8(2) . . . . ?
C33 C32 O6 C35 1.0(7) . . . . ?
C31 C32 O6 C35 178.6(6) . . . . ?
C34 C35 O6 C32 -1.4(14) . . . . ?
C38 C37 O7 C36 15.8(4) . . . . ?
C42 C37 O7 C36 -165.1(2) . . . . ?
C16 C36 O7 C37 164.9(2) . . . . ?
C47 C48 O9 C45 -1.5(6) . . . . ?
C46 C45 O9 C48 -1.7(4) . . . . ?
C44 C45 O9 C48 -178.0(3) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652654
