#------------------------------------------------------------------------------
#$Date: 2012-02-03 19:16:24 +0200 (Fri, 03 Feb 2012) $
#$Revision: 32112 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/58/2005891.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2005891
loop_
_publ_author_name
'Bachechi, F.'
'Flieger, M.'
'Sinibaldi, M.'
_publ_section_title
;
 Complex of a Lisuride Derivative and (<i>S</i>)-Naproxen
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              136
_journal_page_last               140
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac
'C23 H31 N4 O1  +,  C14 H13 O3  -, C14 H14 O3, C3 H8 O1, H2 O1'
_chemical_formula_moiety
'(C23 H31 N4 O1 ) +, ( C14 H13 O3 ) -, C14 H14 O3, C3 H8 O1, H2 O1'
_chemical_formula_sum            'C54 H68 N4 O9'
_chemical_formula_weight         917.16
_chemical_name_systematic
;
(+)-1-allyl-N'-(5R,8S)[9,10-didehydro-6-methylergolin-8-yl]-N,N-diethylurea
(+)(S)-2-(6-methoxy-2-naphthyl)propionic acid
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_type_scat_source           'IntTabIV Tables 2.2A, 2.2C and 2.3.1)'
_cell_angle_alpha                90.
_cell_angle_beta                 101.78(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   12.688(2)
_cell_length_b                   11.894(4)
_cell_length_c                   16.876(2)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    295
_cell_measurement_theta_max      40.0
_cell_measurement_theta_min      30.0
_cell_volume                     2493.1(10)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1985)'
_computing_molecular_graphics    TEXSAN
_computing_structure_refinement  'CAOS (Cerrini & Spagna, 1977)'
_computing_structure_solution    TEXSAN
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       'profile data from \w-2\q'
_diffrn_radiation_monochromator  'equatorial mounted graphite'
_diffrn_radiation_source
'Rigaku AFC-5R diffractometer on a 12KW Rotating Anode Generator'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4295
_diffrn_reflns_theta_max         60.0
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             984.0
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.4
_refine_diff_density_min         -1.65
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.030
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         3350
_refine_ls_R_factor_obs          0.0490
_refine_ls_shift/esd_max         0.05
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'sigma; w = 1/[\s^2^(F~o~)]'
_refine_ls_wR_factor_obs         0.0566
_reflns_number_observed          3350
_reflns_number_total             3930
_reflns_observed_criterion       I>3\s(I)
_[local]_cod_data_source_file    na1243.cif
_[local]_cod_data_source_block   Bachechi
_[local]_cod_cif_authors_sg_H-M  'P 21'
_cod_original_cell_volume        2493.0(10)
_cod_database_code               2005891
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
O(1) 0.4536(3) -0.0847(5) 0.7982(2) 4.7(1)
N(1) 0.6873(3) 0.5140 0.4827(2) 4.1(1)
N(2) 0.4519(3) 0.1023(5) 0.7736(2) 4.1(1)
N(3) 0.3074(3) 0.0172(5) 0.8131(3) 4.8(1)
N(6) 0.6308(3) 0.2919(5) 0.7909(2) 3.7(1)
C(2) 0.7078(4) 0.5401(6) 0.5643(3) 4.1(1)
C(3) 0.6763(4) 0.4535(6) 0.6070(3) 3.6(1)
C(4) 0.6671(4) 0.4356(5) 0.6933(3) 4.0(1)
C(5) 0.6679(3) 0.3096(6) 0.7123(3) 3.7(1)
C(7) 0.6392(4) 0.1705(6) 0.8132(3) 4.4(2)
C(8) 0.5601(4) 0.1016(6) 0.7546(3) 4.0(1)
C(9) 0.5546(4) 0.1395(6) 0.6696(3) 3.8(1)
C(10) 0.5993(3) 0.2333(5) 0.6484(3) 3.3(1)
C(11) 0.5949(3) 0.2653(5) 0.5628(3) 3.3(1)
C(12) 0.5545(4) 0.2010(6) 0.4941(3) 4.1(1)
C(13) 0.5603(4) 0.2400(6) 0.4165(3) 4.5(2)
C(14) 0.6059(4) 0.3419(6) 0.4043(3) 4.1(1)
C(15) 0.6444(4) 0.4083(5) 0.4724(3) 3.6(1)
C(16) 0.6369(4) 0.3687(5) 0.5492(3) 3.4(1)
C(17) 0.7213(4) 0.5839(6) 0.4211(3) 4.6(2)
C(18) 0.8339(5) 0.5666(7) 0.4129(4) 5.5(2)
C(19) 0.8976(5) 0.4926(7) 0.4487(5) 7.1(2)
C(20) 0.6960(4) 0.3612(6) 0.8584(3) 5.4(2)
C(21) 0.4068(4) 0.0065(6) 0.7959(3) 3.9(1)
C(22) 0.2574(5) -0.0818(7) 0.8424(4) 6.4(2)
C(23) 0.1840(7) -0.1422(8) 0.7753(5) 9.1(3)
C(24) 0.2514(5) 0.1248(6) 0.8113(4) 5.6(2)
C(25) 0.2834(6) 0.1886(7) 0.8891(4) 7.7(3)
C(31) 0.8426(5) 0.1681(7) 0.5076(4) 5.7(2)
O(32) 0.8958(3) 0.2554(5) 0.5563(2) 5.5(1)
C(33) 0.9191(4) 0.2414(6) 0.6381(3) 4.5(2)
C(34) 0.9095(4) 0.1449(6) 0.6779(3) 4.3(2)
C(35) 0.9365(4) 0.1433(6) 0.7643(3) 4.4(2)
C(36) 0.9274(4) 0.0451(6) 0.8085(3) 5.1(2)
C(37) 0.9516(5) 0.0481(6) 0.8915(4) 5.3(2)
C(38) 0.9870(4) 0.1437(6) 0.9346(3) 5.0(2)
C(39) 0.9976(4) 0.2396(6) 0.8927(3) 4.7(2)
C(40) 0.9730(4) 0.2424(6) 0.8069(3) 4.1(1)
C(41) 0.9837(4) 0.3407(6) 0.7624(3) 4.6(2)
C(42) 0.9566(4) 0.3412(6) 0.6813(3) 4.7(2)
C(43) 1.0083(5) 0.1440(7) 1.0272(3) 5.8(2)
C(44) 1.1004(5) 0.0669(7) 1.0644(4) 7.3(2)
C(45) 0.9054(5) 0.1144(7) 1.0543(4) 5.6(2)
O(46) 0.8957(4) 0.0310(6) 1.0941(3) 9.1(2)
O(47) 0.8259(3) 0.1802(5) 1.0268(3) 6.6(1)
C(51) 0.2718(7) 0.2712(9) 0.1984(4) 9.3(3)
O(52) 0.1782(3) 0.2542(5) 0.2317(2) 6.7(1)
C(53) 0.1856(5) 0.2858(6) 0.3102(3) 4.9(2)
C(54) 0.2707(4) 0.3370(6) 0.3575(3) 4.4(1)
C(55) 0.2694(4) 0.3647(6) 0.4388(3) 3.9(1)
C(56) 0.3583(4) 0.4151(6) 0.4898(3) 4.5(2)
C(57) 0.3580(4) 0.4365(6) 0.5694(3) 4.3(2)
C(58) 0.2691(4) 0.4105(5) 0.6036(3) 3.7(1)
C(59) 0.1811(4) 0.3624(6) 0.5543(3) 4.4(2)
C(60) 0.1784(4) 0.3386(6) 0.4721(3) 4.3(1)
C(61) 0.0904(4) 0.2866(6) 0.4194(4) 5.1(2)
C(62) 0.0944(5) 0.2588(7) 0.3420(4) 5.4(2)
C(63) 0.2714(4) 0.4356(6) 0.6926(3) 4.3(1)
C(64) 0.2181(5) 0.5491(6) 0.7019(3) 6.0(2)
C(65) 0.3867(4) 0.4310(6) 0.7402(3) 4.0(1)
O(66) 0.4416(3) 0.5175(5) 0.7555(2) 5.6(1)
O(67) 0.4229(3) 0.3340(5) 0.7611(2) 4.5(1)
C(71) 0.6182(6) -0.0081(7) 0.0341(4) 6.3(2)
C(72) 0.6671(6) -0.0638(7) -0.0311(4) 7.1(2)
C(73) 0.5025(6) -0.0386(8) 0.0271(4) 8.3(3)
O(74) 0.6311(3) 0.1114(5) 0.0304(3) 6.2(1)
O(80) 0.5280(4) 0.1981(5) 0.1422(3) 7.2(2)
H(1) 0.7380(4) 0.6085(6) 0.5874(3) 4.1
H(2) 0.7269(4) 0.4712(5) 0.7276(3) 4.0
H(3) 0.6009(4) 0.4682(5) 0.7006(3) 4.0
H(4) 0.7401(3) 0.2862(6) 0.7153(3) 3.7
H(5) 0.7088(4) 0.1463(6) 0.8112(3) 4.6
H(6) 0.6238(4) 0.1623(6) 0.8652(3) 4.6
H(7) 0.5818(4) 0.0272(6) 0.7580(3) 3.8
H(8) 0.5178(4) 0.0934(6) 0.6268(3) 3.6
H(9) 0.5232(4) 0.1311(6) 0.5003(3) 3.9
H(10) 0.5325(4) 0.1939(6) 0.3716(3) 4.2
H(11) 0.6094(4) 0.3675(6) 0.3528(3) 4.2
H(12) 0.4137(3) 0.1711(5) 0.7721(2) 4.1
H(13) 0.6755(4) 0.5675(6) 0.3707(3) 4.4
H(14) 0.7155(4) 0.6605(6) 0.4357(3) 4.4
H(15) 0.8597(5) 0.6136(7) 0.3740(4) 5.8
H(16) 0.9691(5) 0.4890(7) 0.4381(5) 6.7
H(17) 0.8751(5) 0.4460(7) 0.4871(5) 6.7
H(18) 0.6884(4) 0.4393(6) 0.8446(3) 5.0
H(19) 0.6684(4) 0.3493(6) 0.9076(3) 5.0
H(20) 0.7694(4) 0.3393(6) 0.8676(3) 5.0
H(21) 0.1518(7) -0.2052(8) 0.7998(5) 8.9
H(22) 0.1258(7) -0.0902(8) 0.7558(5) 8.9
H(23) 0.2198(7) -0.1652(8) 0.7378(5) 8.9
H(24) 0.2435(6) 0.2599(7) 0.8826(4) 7.4
H(25) 0.2655(6) 0.1469(7) 0.9306(4) 7.4
H(26) 0.3585(6) 0.2059(7) 0.8976(4) 7.4
H(27) 0.3127(5) -0.1337(7) 0.8636(4) 6.5
H(28) 0.2187(5) -0.0587(7) 0.8816(4) 6.5
H(29) 0.2680(5) 0.1697(6) 0.7692(4) 5.7
H(30) 0.1750(5) 0.1107(6) 0.8012(4) 5.7
H(31) 0.8302(5) 0.1929(7) 0.4519(4) 5.8
H(32) 0.8872(5) 0.1059(7) 0.5169(4) 5.8
H(33) 0.7752(5) 0.1549(7) 0.5229(4) 5.8
H(34) 0.8862(4) 0.0789(6) 0.6485(3) 4.3
H(35) 1.0093(4) 0.4097(6) 0.7909(3) 4.4
H(36) 0.9652(4) 0.4085(6) 0.6527(3) 4.7
H(37) 0.9024(4) -0.0241(6) 0.7799(3) 4.8
H(38) 0.9453(5) -0.0184(6) 0.9186(4) 5.7
H(39) 1.0198(4) 0.3061(6) 0.9203(3) 4.6
H(40) 1.1055(5) 0.0707(7) 1.1219(4) 7.8
H(41) 1.0815(5) -0.0083(7) 1.0459(4) 7.8
H(42) 1.1625(5) 0.0927(7) 1.0489(4) 7.8
H(43) 1.0272(5) 0.2171(7) 1.0441(3) 5.8
H(44) 0.7564(3) 0.1649(5) 1.0388(3) 6.5
H(45) 0.2562(7) 0.2457(9) 0.1436(4) 8.6
H(46) 0.2872(7) 0.3497(9) 0.2016(4) 8.6
H(47) 0.3282(7) 0.2287(9) 0.2296(4) 8.6
H(48) 0.3304(4) 0.3558(6) 0.3349(3) 4.5
H(49) 0.0256(4) 0.2684(6) 0.4377(4) 4.9
H(50) 0.0336(5) 0.2221(7) 0.3085(4) 5.4
H(51) 0.4216(4) 0.4360(6) 0.4694(3) 4.3
H(52) 0.4187(4) 0.4702(6) 0.6018(3) 4.2
H(53) 0.1214(4) 0.3476(6) 0.5782(3) 4.5
H(54) 0.2195(5) 0.5633(6) 0.7591(3) 5.9
H(55) 0.2545(5) 0.6063(6) 0.6801(3) 5.9
H(56) 0.1435(5) 0.5453(6) 0.6751(3) 5.9
H(57) 0.2328(4) 0.3802(6) 0.7146(3) 4.5
H(58) 0.7398(6) -0.0401(7) -0.0228(4) 7.0
H(59) 0.6608(6) -0.1421(7) -0.0258(4) 7.0
H(60) 0.6268(6) -0.0371(7) -0.0818(4) 7.0
H(61) 0.4980(6) -0.1200(8) 0.0319(4) 9.1
H(62) 0.4800(6) -0.0060(8) 0.0739(4) 9.1
H(63) 0.4640(6) -0.0130(8) -0.0211(4) 9.1
H(64) 0.6562(6) -0.0368(7) 0.0839(4) 6.1
H(65) 0.6046(3) 0.1617(5) 0.0658(3) 6.3
H(66) 0.5571(3) 0.3156(5) 0.7831(2) 3.7
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O(1) 0.075(2) 0.041(2) 0.067(2) -0.004(2) 0.024(2) 0.006(2)
N(1) 0.054(2) 0.048(2) 0.057(3) -0.002(2) 0.018(2) 0.008(2)
N(2) 0.056(3) 0.041(2) 0.064(3) 0.006(2) 0.027(2) 0.005(2)
N(3) 0.060(3) 0.051(3) 0.078(3) -0.012(2) 0.030(2) 0.002(2)
N(6) 0.051(2) 0.049(2) 0.041(2) -0.008(2) 0.012(2) 0.002(2)
C(2) 0.054(3) 0.042(3) 0.062(3) -0.003(2) 0.015(2) -0.001(3)
C(3) 0.046(3) 0.047(3) 0.049(3) -0.001(2) 0.016(2) 0.000(2)
C(4) 0.052(3) 0.050(3) 0.050(3) -0.006(3) 0.015(2) -0.007(2)
C(5) 0.041(2) 0.053(3) 0.051(3) 0.005(2) 0.017(2) 0.004(2)
C(7) 0.047(3) 0.065(3) 0.059(3) 0.009(3) 0.014(2) 0.022(3)
C(8) 0.053(3) 0.047(3) 0.057(3) 0.001(2) 0.023(2) 0.007(2)
C(9) 0.049(3) 0.045(3) 0.055(3) 0.002(2) 0.024(2) -0.001(2)
C(10) 0.039(2) 0.039(3) 0.049(3) 0.002(2) 0.016(2) -0.002(2)
C(11) 0.039(2) 0.045(3) 0.045(3) 0.004(2) 0.013(2) 0.001(2)
C(12) 0.055(3) 0.045(3) 0.058(3) -0.008(2) 0.017(2) -0.002(3)
C(13) 0.057(3) 0.065(4) 0.046(3) -0.003(3) 0.010(2) -0.003(3)
C(14) 0.052(3) 0.057(3) 0.051(3) 0.008(3) 0.015(2) 0.008(3)
C(15) 0.043(3) 0.046(3) 0.048(3) 0.004(2) 0.012(2) 0.002(2)
C(16) 0.041(2) 0.038(3) 0.053(3) -0.004(2) 0.014(2) 0.002(2)
C(17) 0.059(3) 0.054(3) 0.064(3) -0.008(3) 0.016(3) 0.018(3)
C(18) 0.062(3) 0.081(4) 0.070(4) -0.005(3) 0.021(3) 0.016(3)
C(19) 0.061(4) 0.084(5) 0.130(6) -0.001(4) 0.035(4) 0.009(5)
C(20) 0.066(3) 0.087(5) 0.049(3) -0.015(3) 0.007(3) -0.003(3)
C(21) 0.057(3) 0.053(3) 0.042(3) -0.006(3) 0.014(2) 0.001(2)
C(22) 0.080(4) 0.075(4) 0.096(5) -0.016(4) 0.037(4) -0.003(4)
C(23) 0.130(6) 0.090(6) 0.124(6) -0.057(5) 0.018(5) -0.006(5)
C(24) 0.058(3) 0.060(4) 0.101(5) -0.004(3) 0.031(3) -0.015(3)
C(25) 0.101(5) 0.094(5) 0.112(6) -0.014(4) 0.051(4) -0.031(5)
C(31) 0.067(4) 0.079(4) 0.069(4) -0.002(3) 0.005(3) -0.014(3)
O(32) 0.077(2) 0.079(3) 0.055(2) -0.011(2) 0.018(2) -0.008(2)
C(33) 0.044(3) 0.071(4) 0.060(3) 0.000(3) 0.017(2) -0.009(3)
C(34) 0.053(3) 0.057(3) 0.057(3) -0.003(3) 0.019(3) -0.010(3)
C(35) 0.042(3) 0.056(3) 0.072(4) 0.002(3) 0.016(2) -0.002(3)
C(36) 0.070(4) 0.055(4) 0.068(4) -0.004(3) 0.014(3) -0.001(3)
C(37) 0.074(4) 0.055(4) 0.074(4) 0.000(3) 0.016(3) 0.008(3)
C(38) 0.052(3) 0.068(4) 0.070(4) 0.002(3) 0.009(3) -0.002(3)
C(39) 0.057(3) 0.059(4) 0.063(3) -0.001(3) 0.010(3) -0.006(3)
C(40) 0.040(3) 0.056(3) 0.060(3) 0.001(2) 0.010(2) -0.009(3)
C(41) 0.057(3) 0.051(3) 0.068(4) -0.008(3) 0.018(3) -0.003(3)
C(42) 0.057(3) 0.059(3) 0.066(4) -0.012(3) 0.022(3) -0.003(3)
C(43) 0.064(3) 0.092(5) 0.060(4) 0.003(3) 0.006(3) 0.006(3)
C(44) 0.082(4) 0.105(6) 0.082(5) 0.003(4) -0.002(4) 0.015(4)
C(45) 0.078(4) 0.082(5) 0.051(3) 0.002(4) 0.007(3) 0.007(3)
O(46) 0.096(3) 0.134(5) 0.112(4) 0.010(3) 0.017(3) 0.067(4)
O(47) 0.076(3) 0.084(3) 0.091(3) 0.018(3) 0.017(2) 0.019(3)
C(51) 0.146(7) 0.148(8) 0.075(5) -0.067(6) 0.059(5) -0.032(5)
O(52) 0.095(3) 0.097(3) 0.060(2) -0.016(3) 0.014(2) -0.011(2)
C(53) 0.070(4) 0.054(3) 0.062(3) 0.002(3) 0.011(3) 0.001(3)
C(54) 0.059(3) 0.049(3) 0.062(3) 0.003(3) 0.017(3) 0.008(3)
C(55) 0.053(3) 0.040(3) 0.058(3) 0.002(2) 0.015(2) 0.003(2)
C(56) 0.049(3) 0.062(3) 0.061(3) -0.005(3) 0.016(2) 0.001(3)
C(57) 0.053(3) 0.048(3) 0.062(3) 0.001(3) 0.012(2) 0.002(3)
C(58) 0.048(3) 0.040(3) 0.056(3) 0.012(2) 0.017(2) 0.006(2)
C(59) 0.048(3) 0.053(3) 0.070(4) 0.010(3) 0.021(3) 0.006(3)
C(60) 0.043(3) 0.051(3) 0.070(3) 0.008(2) 0.013(2) 0.004(3)
C(61) 0.050(3) 0.066(4) 0.079(4) 0.000(3) 0.012(3) 0.003(3)
C(62) 0.054(3) 0.079(4) 0.068(4) -0.006(3) 0.003(3) 0.002(3)
C(63) 0.053(3) 0.047(3) 0.065(3) 0.006(3) 0.020(2) 0.009(3)
C(64) 0.086(4) 0.077(4) 0.067(4) 0.039(4) 0.024(3) 0.001(3)
C(65) 0.061(3) 0.045(3) 0.051(3) 0.008(3) 0.025(2) 0.002(3)
O(66) 0.080(3) 0.050(2) 0.084(3) -0.010(2) 0.021(2) -0.008(2)
O(67) 0.050(2) 0.048(2) 0.076(2) 0.009(2) 0.018(2) 0.013(2)
C(71) 0.099(5) 0.070(5) 0.075(4) -0.001(4) 0.027(4) -0.003(3)
C(72) 0.115(5) 0.087(5) 0.070(4) 0.002(4) 0.026(4) -0.003(4)
C(73) 0.117(6) 0.112(6) 0.096(5) -0.028(5) 0.043(5) -0.021(5)
O(74) 0.086(3) 0.065(3) 0.091(3) -0.001(2) 0.035(2) 0.001(2)
O(80) 0.139(4) 0.053(2) 0.091(3) 0.020(3) 0.046(3) -0.002(2)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
C Carbon .017 .009
O Oxygen .047 .032
H Hydrogen .000 .000
N Nitrogen .029 .018
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-.1 1 -.1
0 -.01 1
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(15) N(1) C(2) 108.9(4) yes
C(17) N(1) C(2) 123.8(4) yes
C(17) N(1) C(15) 126.8(4) yes
C(21) N(2) C(8) 121.3(5) yes
C(22) N(3) C(21) 118.7(6) yes
C(24) N(3) C(21) 123.1(6) yes
C(24) N(3) C(22) 117.9(4) yes
C(7) N(6) C(5) 109.8(4) yes
C(20) N(6) C(5) 111.4(4) yes
C(20) N(6) C(7) 109.7(4) yes
C(3) C(2) N(1) 109.9(5) yes
C(4) C(3) C(2) 135.2(6) yes
C(16) C(3) C(2) 105.9(4) yes
C(16) C(3) C(4) 118.6(5) yes
C(5) C(4) C(3) 110.1(5) yes
C(4) C(5) N(6) 109.3(4) yes
C(10) C(5) N(6) 107.4(4) yes
C(10) C(5) C(4) 116.9(4) yes
C(8) C(7) N(6) 111.0(5) yes
C(7) C(8) N(2) 112.4(4) yes
C(9) C(8) N(2) 110.2(4) yes
C(9) C(8) C(7) 111.3(5) yes
C(10) C(9) C(8) 125.0(5) yes
C(9) C(10) C(5) 121.1(5) yes
C(11) C(10) C(5) 115.7(5) yes
C(11) C(10) C(9) 122.9(5) yes
C(12) C(11) C(10) 127.0(5) yes
C(16) C(11) C(10) 117.0(5) yes
C(16) C(11) C(12) 116.0(5) yes
C(13) C(12) C(11) 120.9(6) yes
C(14) C(13) C(12) 122.3(6) yes
C(15) C(14) C(13) 117.5(5) yes
C(14) C(15) N(1) 133.5(5) yes
C(16) C(15) N(1) 106.9(5) yes
C(16) C(15) C(14) 119.5(5) yes
C(11) C(16) C(3) 127.8(5) yes
C(15) C(16) C(3) 108.4(5) yes
C(15) C(16) C(11) 123.8(5) yes
C(18) C(17) N(1) 114.7(5) yes
C(19) C(18) C(17) 126.2(6) yes
N(2) C(21) O(1) 121.1(5) yes
N(3) C(21) O(1) 122.6(6) yes
N(3) C(21) N(2) 116.3(6) yes
C(23) C(22) N(3) 112.0(6) yes
C(25) C(24) N(3) 112.4(6) yes
C(33) O(32) C(31) 118.7(6) yes
C(34) C(33) O(32) 125.9(6) yes
C(42) C(33) O(32) 113.4(6) yes
C(42) C(33) C(34) 120.7(6) no
C(35) C(34) C(33) 119.5(6) no
C(36) C(35) C(34) 121.7(6) no
C(40) C(35) C(34) 119.7(6) no
C(40) C(35) C(36) 118.7(6) no
C(37) C(36) C(35) 119.7(6) no
C(38) C(37) C(36) 122.9(6) no
C(39) C(38) C(37) 118.2(6) no
C(43) C(38) C(37) 120.9(6) no
C(43) C(38) C(39) 120.8(6) no
C(40) C(39) C(38) 121.7(6) no
C(39) C(40) C(35) 118.8(6) no
C(41) C(40) C(35) 118.6(5) no
C(41) C(40) C(39) 122.6(6) no
C(42) C(41) C(40) 121.0(6) no
C(41) C(42) C(33) 120.5(6) no
C(44) C(43) C(38) 112.4(5) yes
C(45) C(43) C(38) 109.0(5) yes
C(45) C(43) C(44) 112.0(6) yes
O(46) C(45) C(43) 123.2(7) yes
O(47) C(45) C(43) 114.3(6) yes
O(47) C(45) O(46) 122.3(6) yes
C(53) O(52) C(51) 116.5(6) yes
C(54) C(53) O(52) 126.0(5) yes
C(62) C(53) O(52) 114.1(6) yes
C(62) C(53) C(54) 119.9(5) no
C(55) C(54) C(53) 120.8(5) no
C(56) C(55) C(54) 121.8(5) no
C(60) C(55) C(54) 120.4(5) no
C(60) C(55) C(56) 117.8(5) no
C(57) C(56) C(55) 121.2(5) no
C(58) C(57) C(56) 121.8(5) no
C(59) C(58) C(57) 117.7(5) no
C(63) C(58) C(57) 120.4(5) no
C(63) C(58) C(59) 121.9(4) no
C(60) C(59) C(58) 122.2(5) no
C(59) C(60) C(55) 119.2(5) no
C(61) C(60) C(55) 116.6(5) no
C(61) C(60) C(59) 124.2(5) no
C(62) C(61) C(60) 121.9(5) no
C(61) C(62) C(53) 120.4(6) no
C(64) C(63) C(58) 110.6(5) yes
C(65) C(63) C(58) 109.6(4) yes
C(65) C(63) C(64) 112.0(5) yes
O(66) C(65) C(63) 121.3(6) yes
O(67) C(65) C(63) 115.8(5) yes
O(67) C(65) O(66) 122.9(5) yes
C(73) C(71) C(72) 112.1(7) no
O(74) C(71) C(72) 109.5(5) no
O(74) C(71) C(73) 110.9(6) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O(1) C(21) 1.234(9) yes
N(1) C(2) 1.383(7) yes
N(1) C(15) 1.367(6) yes
N(1) C(17) 1.465(7) yes
N(2) C(8) 1.472(6) yes
N(2) C(21) 1.363(8) yes
N(3) C(21) 1.356(6) yes
N(3) C(22) 1.470(9) yes
N(3) C(24) 1.461(9) yes
N(6) C(5) 1.510(6) yes
N(6) C(7) 1.490(9) yes
N(6) C(20) 1.509(8) yes
C(2) C(3) 1.362(8) yes
C(3) C(4) 1.501(7) yes
C(3) C(16) 1.422(8) yes
C(4) C(5) 1.532(9) yes
C(5) C(10) 1.537(8) yes
C(7) C(8) 1.501(9) yes
C(8) C(9) 1.491(7) yes
C(9) C(10) 1.333(8) yes
C(10) C(11) 1.484(7) yes
C(11) C(12) 1.397(8) yes
C(11) C(16) 1.378(8) yes
C(12) C(13) 1.404(7) yes
C(13) C(14) 1.376(9) yes
C(14) C(15) 1.397(8) yes
C(15) C(16) 1.400(7) yes
C(17) C(18) 1.477(8) yes
C(18) C(19) 1.260(10) yes
C(22) C(23) 1.490(10) yes
C(24) C(25) 1.500(10) yes
C(31) O(32) 1.408(9) yes
O(32) C(33) 1.363(7) yes
C(33) C(34) 1.350(10) no
C(33) C(42) 1.420(10) no
C(34) C(35) 1.429(8) no
C(35) C(36) 1.403(9) no
C(35) C(40) 1.409(9) no
C(36) C(37) 1.371(9) no
C(37) C(38) 1.380(10) no
C(38) C(39) 1.360(10) no
C(38) C(43) 1.531(8) no
C(39) C(40) 1.417(8) no
C(40) C(41) 1.411(9) no
C(41) C(42) 1.341(8) no
C(43) C(44) 1.520(10) yes
C(43) C(45) 1.510(8) yes
C(45) O(46) 1.220(10) yes
C(45) O(47) 1.287(9) yes
C(51) O(52) 1.429(9) yes
O(52) C(53) 1.362(7) yes
C(53) C(54) 1.349(9) no
C(53) C(62) 1.409(8) no
C(54) C(55) 1.415(7) no
C(55) C(56) 1.406(8) no
C(55) C(60) 1.418(7) no
C(56) C(57) 1.368(8) no
C(57) C(58) 1.403(7) no
C(58) C(59) 1.373(8) no
C(58) C(63) 1.526(7) no
C(59) C(60) 1.409(8) no
C(60) C(61) 1.420(9) no
C(61) C(62) 1.359(9) no
C(63) C(64) 1.530(10) yes
C(63) C(65) 1.519(8) yes
C(65) O(66) 1.240(8) yes
C(65) O(67) 1.265(9) yes
C(71) C(72) 1.519(9) no
C(71) C(73) 1.490(10) no
C(71) O(74) 1.430(10) no
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_publ_flag
C(2) C(3) C(4) C(5) -158.5(6) yes
C(3) C(4) C(5) N(6) -165.7(4) yes
C(34) C(33) O(32) C(31) 9.8(8) yes
C(37) C(38) C(43) C(44) 64.9(8) yes
C(37) C(38) C(43) C(45) -59.8(8) yes
C(54) C(53) O(52) C(51) 4.0(10) yes
C(57) C(58) C(63) C(65) -28.6(8) yes
C(57) C(58) C(63) C(64) 95.4(8) yes