#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/52/7115218.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_7115218
loop_
_publ_author_name
'Isaacs, Lyle'
'Fettinger, James C.'
_publ_contact_author
;
Lyle Isaacs
University of Maryland
Department of Chemistry and Biochemistry
College Park, MD 20742
;
_publ_section_title
;
 Design, synthesis and self-association behavior of water soluble self
 complementary facial amphiphiles
;
_journal_issue                   24
_journal_name_full               'Chemical Communications'
_journal_page_first              2549
_journal_paper_doi               10.1039/a907474k
_journal_year                    1999
_chemical_formula_sum            'C27.5 H27.5 N4 O6'
_chemical_formula_weight         510.04
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 106.050(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.973(2)
_cell_length_b                   14.284(3)
_cell_length_c                   19.986(4)
_cell_measurement_temperature    173(2)
_cell_volume                     4930.9(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            52308
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  0.9711
_exptl_absorpt_correction_T_min  0.9617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing (1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2148
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       0.0021(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     915
_refine_ls_number_reflns         11315
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0821P)²+1.2486P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1257
_refine_ls_wR_factor_ref         0.1455
_reflns_number_gt                8175
_reflns_number_total             11315
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            907474k.txt
_cod_data_source_block           b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        4931.1(14)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C27.50 H27.50 N4 O6'
_cod_database_code               7115218
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C1 C 0.57859(10) 0.59534(14) 0.35425(9) 0.0378(4) Uani 1 1 d .
H1 H 0.5776(11) 0.5286(14) 0.3684(10) 0.035(5) Uiso 1 1 d .
C2 C 0.61576(11) 0.66176(15) 0.40297(10) 0.0429(4) Uani 1 1 d .
H2 H 0.6425(12) 0.6400(15) 0.4541(12) 0.051(6) Uiso 1 1 d .
C3 C 0.61784(11) 0.75401(15) 0.38331(10) 0.0433(4) Uani 1 1 d .
H3 H 0.6443(13) 0.8010(16) 0.4176(12) 0.057(6) Uiso 1 1 d .
C4A C 0.54502(9) 0.71442(12) 0.26566(9) 0.0314(4) Uani 1 1 d .
C4 C 0.58216(10) 0.78001(14) 0.31468(10) 0.0374(4) Uani 1 1 d .
H4 H 0.5850(12) 0.8458(15) 0.3016(11) 0.044(6) Uiso 1 1 d .
N5A N 0.42649(7) 0.72739(9) 0.16352(7) 0.0285(3) Uani 1 1 d .
C5 C 0.50969(9) 0.74536(13) 0.19116(9) 0.0313(4) Uani 1 1 d .
H5A H 0.5168(11) 0.8159(15) 0.1871(10) 0.043(5) Uiso 1 1 d .
H5B H 0.5378(12) 0.7132(14) 0.1610(11) 0.044(5) Uiso 1 1 d .
O6 O 0.38556(7) 0.85475(8) 0.21555(7) 0.0385(3) Uani 1 1 d .
C6 C 0.37354(9) 0.77916(11) 0.18680(8) 0.0290(3) Uani 1 1 d .
N6A N 0.30447(8) 0.73171(9) 0.16939(7) 0.0287(3) Uani 1 1 d .
C7A C 0.22892(9) 0.71598(12) 0.25524(9) 0.0297(3) Uani 1 1 d .
C7 C 0.23641(10) 0.76208(12) 0.18943(9) 0.0308(4) Uani 1 1 d .
H7A H 0.1891(11) 0.7488(12) 0.1512(9) 0.030(4) Uiso 1 1 d .
H7B H 0.2403(10) 0.8300(13) 0.1961(9) 0.030(5) Uiso 1 1 d .
C8 C 0.22742(10) 0.77055(13) 0.31257(9) 0.0346(4) Uani 1 1 d .
H8 H 0.2294(12) 0.8389(16) 0.3083(11) 0.049(6) Uiso 1 1 d .
C9 C 0.22052(11) 0.72907(14) 0.37366(10) 0.0394(4) Uani 1 1 d .
H9 H 0.2178(12) 0.7694(15) 0.4147(11) 0.047(6) Uiso 1 1 d .
C10 C 0.21605(11) 0.63302(14) 0.37781(10) 0.0404(4) Uani 1 1 d .
H10 H 0.2115(12) 0.6034(15) 0.4216(11) 0.046(6) Uiso 1 1 d .
C11A C 0.22277(9) 0.61847(12) 0.25899(9) 0.0306(3) Uani 1 1 d .
C11 C 0.21672(10) 0.57757(13) 0.32056(10) 0.0356(4) Uani 1 1 d .
H11 H 0.2141(11) 0.5080(15) 0.3234(10) 0.042(5) Uiso 1 1 d .
N12A N 0.29494(7) 0.56248(9) 0.17723(7) 0.0274(3) Uani 1 1 d .
C12 C 0.22293(9) 0.55718(12) 0.19778(9) 0.0308(3) Uani 1 1 d .
H12B H 0.2140(11) 0.4885(14) 0.2086(10) 0.036(5) Uiso 1 1 d .
H12A H 0.1797(11) 0.5758(12) 0.1571(10) 0.031(5) Uiso 1 1 d .
O13 O 0.36809(7) 0.47047(8) 0.26670(6) 0.0338(3) Uani 1 1 d .
C13 C 0.36286(9) 0.52764(11) 0.22031(8) 0.0276(3) Uani 1 1 d .
N13A N 0.42313(8) 0.56599(9) 0.20007(7) 0.0300(3) Uani 1 1 d .
C13B C 0.39860(9) 0.63363(11) 0.14495(8) 0.0281(3) Uani 1 1 d .
C13C C 0.30919(9) 0.64184(11) 0.13798(8) 0.0277(3) Uani 1 1 d .
C14 C 0.50439(10) 0.54627(12) 0.23398(10) 0.0333(4) Uani 1 1 d .
H14A H 0.5328(11) 0.5392(13) 0.1982(10) 0.034(5) Uiso 1 1 d .
H14B H 0.5055(12) 0.4826(15) 0.2547(11) 0.043(5) Uiso 1 1 d .
C14A C 0.54294(9) 0.62059(12) 0.28572(9) 0.0316(4) Uani 1 1 d .
O14B O 0.43506(8) 0.51828(9) 0.07118(7) 0.0449(3) Uani 1 1 d .
C14B C 0.41755(9) 0.59779(12) 0.07833(9) 0.0326(4) Uani 1 1 d .
O14C O 0.22348(8) 0.70781(9) 0.03357(7) 0.0452(3) Uani 1 1 d .
C14C C 0.25535(9) 0.63959(12) 0.06279(9) 0.0305(3) Uani 1 1 d .
O15B O 0.40965(7) 0.66494(9) 0.03091(6) 0.0382(3) Uani 1 1 d .
C15B C 0.41925(13) 0.63597(16) -0.03692(10) 0.0455(5) Uani 1 1 d .
H15A H 0.3699(14) 0.5983(16) -0.0590(12) 0.057(6) Uiso 1 1 d .
H15B H 0.4680(13) 0.5959(16) -0.0253(11) 0.055(6) Uiso 1 1 d .
O15C O 0.24972(7) 0.55444(8) 0.03642(6) 0.0394(3) Uani 1 1 d .
C15C C 0.19927(12) 0.54172(14) -0.03471(10) 0.0422(4) Uani 1 1 d .
H15C H 0.2265(14) 0.5717(16) -0.0694(13) 0.061(7) Uiso 1 1 d .
H15D H 0.1508(14) 0.5765(17) -0.0382(12) 0.060(7) Uiso 1 1 d .
C16B C 0.42813(14) 0.72073(19) -0.07709(12) 0.0527(5) Uani 1 1 d .
H16C H 0.3809(14) 0.7656(16) -0.0851(12) 0.056(6) Uiso 1 1 d .
H16B H 0.4285(17) 0.695(2) -0.1237(17) 0.091(9) Uiso 1 1 d .
H16A H 0.4773(16) 0.7572(19) -0.0524(14) 0.074(8) Uiso 1 1 d .
C16C C 0.18536(13) 0.43944(15) -0.04579(12) 0.0468(5) Uani 1 1 d .
H16D H 0.2350(14) 0.4062(16) -0.0409(11) 0.054(6) Uiso 1 1 d .
H16E H 0.1511(15) 0.4287(17) -0.0974(14) 0.073(8) Uiso 1 1 d .
H16F H 0.1601(16) 0.412(2) -0.0131(15) 0.082(9) Uiso 1 1 d .
C21 C 0.33674(10) 0.07322(14) 0.34690(10) 0.0378(4) Uani 1 1 d .
H21 H 0.3437(12) 0.0039(15) 0.3368(11) 0.046(6) Uiso 1 1 d .
C22 C 0.37147(11) 0.10898(16) 0.41325(10) 0.0446(5) Uani 1 1 d .
H22 H 0.3998(14) 0.0655(17) 0.4517(13) 0.061(7) Uiso 1 1 d .
C23 C 0.36521(11) 0.20287(16) 0.42634(10) 0.0464(5) Uani 1 1 d .
H23 H 0.3901(13) 0.2274(15) 0.4720(12) 0.052(6) Uiso 1 1 d .
C24A C 0.28881(9) 0.22694(12) 0.30748(9) 0.0335(4) Uani 1 1 d .
C24 C 0.32354(10) 0.26175(15) 0.37381(10) 0.0415(4) Uani 1 1 d .
H24 H 0.3187(12) 0.3324(15) 0.3822(11) 0.047(6) Uiso 1 1 d .
N25A N 0.16395(8) 0.26936(9) 0.22280(7) 0.0292(3) Uani 1 1 d .
C25 C 0.24573(10) 0.29301(13) 0.25151(10) 0.0357(4) Uani 1 1 d .
H25A H 0.2478(11) 0.3575(14) 0.2719(10) 0.037(5) Uiso 1 1 d .
H25B H 0.2697(12) 0.2952(14) 0.2112(11) 0.041(5) Uiso 1 1 d .
O26 O 0.12068(7) 0.33790(8) 0.30981(6) 0.0383(3) Uani 1 1 d .
C26 C 0.11127(9) 0.28619(11) 0.25957(8) 0.0278(3) Uani 1 1 d .
N26A N 0.04495(7) 0.23820(9) 0.22822(7) 0.0276(3) Uani 1 1 d .
C27A C -0.01953(9) 0.15327(11) 0.30481(9) 0.0301(3) Uani 1 1 d .
C27 C -0.02202(10) 0.23397(12) 0.25573(10) 0.0311(4) Uani 1 1 d .
H27A H -0.0692(11) 0.2295(13) 0.2167(10) 0.034(5) Uiso 1 1 d .
H27B H -0.0249(11) 0.2939(14) 0.2789(10) 0.036(5) Uiso 1 1 d .
C28 C -0.02339(10) 0.17102(13) 0.37233(9) 0.0354(4) Uani 1 1 d .
H28 H -0.0265(11) 0.2384(14) 0.3873(10) 0.034(5) Uiso 1 1 d .
C29 C -0.02512(11) 0.09883(14) 0.41813(10) 0.0401(4) Uani 1 1 d .
H29 H -0.0314(12) 0.1114(16) 0.4660(12) 0.054(6) Uiso 1 1 d .
C30 C -0.02197(11) 0.00742(14) 0.39693(10) 0.0395(4) Uani 1 1 d .
H30 H -0.0264(12) -0.0458(16) 0.4270(12) 0.053(6) Uiso 1 1 d .
C31A C -0.01514(9) 0.06011(11) 0.28349(9) 0.0296(3) Uani 1 1 d .
C31 C -0.01607(10) -0.01183(12) 0.33024(9) 0.0341(4) Uani 1 1 d .
H31 H -0.0114(10) -0.0797(13) 0.3153(9) 0.034(5) Uiso 1 1 d .
N32A N 0.05201(7) 0.07825(9) 0.18990(7) 0.0262(3) Uani 1 1 d .
C32 C -0.01285(10) 0.03695(12) 0.21040(9) 0.0298(3) Uani 1 1 d .
H32A H -0.0092(10) -0.0305(13) 0.2044(9) 0.028(4) Uiso 1 1 d .
H32B H -0.0597(11) 0.0579(13) 0.1764(10) 0.035(5) Uiso 1 1 d .
O33 O 0.14197(7) -0.03600(8) 0.23746(6) 0.0344(3) Uani 1 1 d .
C33 C 0.12551(9) 0.04126(11) 0.21219(8) 0.0274(3) Uani 1 1 d .
N33A N 0.17612(7) 0.10474(9) 0.19770(7) 0.0278(3) Uani 1 1 d .
C33B C 0.14049(9) 0.19361(11) 0.17397(8) 0.0266(3) Uani 1 1 d .
C33C C 0.05336(9) 0.17654(11) 0.17388(8) 0.0262(3) Uani 1 1 d .
C34B C 0.14930(10) 0.22306(12) 0.10226(9) 0.0351(4) Uani 1 1 d .
O34A O 0.12805(19) 0.2971(3) 0.07647(19) 0.0472(8) Uani 0.62 1 d P
O34B O 0.1695(4) 0.3063(5) 0.0945(3) 0.0660(18) Uani 0.38 1 d P
C34A C 0.29557(9) 0.13243(12) 0.29379(9) 0.0320(4) Uani 1 1 d .
C34 C 0.25994(9) 0.09300(13) 0.22167(9) 0.0315(4) Uani 1 1 d .
H34A H 0.2834(10) 0.1238(13) 0.1880(10) 0.034(5) Uiso 1 1 d .
H34B H 0.2677(11) 0.0255(14) 0.2214(10) 0.034(5) Uiso 1 1 d .
O34D O -0.04332(16) 0.2753(2) 0.09882(16) 0.0366(6) Uani 0.71 1 d P
O34C O -0.0141(5) 0.2843(6) 0.0830(5) 0.068(3) Uani 0.29 1 d P
C34C C -0.00713(10) 0.20318(11) 0.10500(9) 0.0307(3) Uani 1 1 d .
O35B O 0.16357(8) 0.15218(9) 0.06650(6) 0.0418(3) Uani 1 1 d .
C35B C 0.17178(13) 0.17233(14) -0.00288(9) 0.0405(4) Uani 1 1 d .
H35A H 0.2151(13) 0.2179(15) 0.0025(11) 0.048(6) Uiso 1 1 d .
H35B H 0.1238(13) 0.2009(15) -0.0304(12) 0.049(6) Uiso 1 1 d .
O35C O -0.02079(7) 0.13458(8) 0.05945(6) 0.0365(3) Uani 1 1 d .
C35C C -0.07714(11) 0.15419(13) -0.00789(9) 0.0362(4) Uani 1 1 d .
H35C H -0.0683(12) 0.2201(15) -0.0189(11) 0.046(6) Uiso 1 1 d .
H35D H -0.1297(12) 0.1483(14) 0.0006(11) 0.043(5) Uiso 1 1 d .
C36B C 0.18681(15) 0.08104(17) -0.03320(11) 0.0494(5) Uani 1 1 d .
H36A H 0.2345(15) 0.0524(17) -0.0030(14) 0.068(7) Uiso 1 1 d .
H36B H 0.1954(15) 0.0980(19) -0.0790(14) 0.073(8) Uiso 1 1 d .
H36C H 0.1429(15) 0.0385(18) -0.0374(13) 0.062(7) Uiso 1 1 d .
C36C C -0.06250(13) 0.08655(15) -0.05995(10) 0.0434(5) Uani 1 1 d .
H36D H -0.0085(16) 0.0948(18) -0.0650(13) 0.073(8) Uiso 1 1 d .
H36E H -0.0986(13) 0.1021(16) -0.1068(12) 0.055(6) Uiso 1 1 d .
H36F H -0.0699(13) 0.0205(17) -0.0464(12) 0.055(6) Uiso 1 1 d .
C41 C 0.46623(17) 0.4574(2) 0.43746(13) 0.0649(7) Uani 1 1 d .
H41 H 0.4369(19) 0.430(2) 0.3883(18) 0.106(11) Uiso 1 1 d .
C42 C 0.42859(17) 0.5278(2) 0.46043(16) 0.0762(9) Uani 1 1 d .
H42 H 0.380(2) 0.539(3) 0.431(2) 0.140(15) Uiso 1 1 d .
C43 C 0.4633(2) 0.5711(2) 0.52412(17) 0.0745(8) Uani 1 1 d .
H43 H 0.4426(18) 0.625(2) 0.5451(16) 0.094(10) 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'
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_publ_flag
C14A C1 C2 120.95(18) . no
C14A C1 H1 119.3(11) . no
C2 C1 H1 119.8(11) . no
C3 C2 C1 119.88(18) . no
C3 C2 H2 121.3(12) . no
C1 C2 H2 118.8(12) . no
C2 C3 C4 119.58(19) . no
C2 C3 H3 120.0(13) . no
C4 C3 H3 120.4(14) . no
C4 C4A C14A 119.32(16) . no
C4 C4A C5 119.13(16) . no
C14A C4A C5 121.52(15) . no
C4A C4 C3 121.05(18) . no
C4A C4 H4 120.6(12) . no
C3 C4 H4 118.3(12) . no
C6 N5A C13B 111.13(13) . no
C6 N5A C5 120.30(14) . no
C13B N5A C5 120.34(13) . no
N5A C5 C4A 115.22(14) . no
N5A C5 H5A 106.2(11) . no
C4A C5 H5A 109.8(11) . no
N5A C5 H5B 108.9(12) . no
C4A C5 H5B 108.3(12) . no
H5A C5 H5B 108.1(17) . no
O6 C6 N6A 126.12(15) . no
O6 C6 N5A 125.84(15) . no
N6A C6 N5A 108.00(14) . no
C6 N6A C13C 113.09(13) . no
C6 N6A C7 123.62(14) . no
C13C N6A C7 122.73(13) . no
C8 C7A C11A 119.54(16) . no
C8 C7A C7 119.96(15) . no
C11A C7A C7 120.50(15) . no
N6A C7 C7A 113.21(13) . no
N6A C7 H7A 109.7(10) . no
C7A C7 H7A 108.9(10) . no
N6A C7 H7B 107.4(11) . no
C7A C7 H7B 109.5(11) . no
H7A C7 H7B 108.0(15) . no
C7A C8 C9 120.66(17) . no
C7A C8 H8 118.4(13) . no
C9 C8 H8 120.9(13) . no
C10 C9 C8 119.79(18) . no
C10 C9 H9 120.0(12) . no
C8 C9 H9 120.2(12) . no
C9 C10 C11 120.15(18) . no
C9 C10 H10 119.7(13) . no
C11 C10 H10 120.1(13) . no
C11 C11A C7A 119.38(16) . no
C11 C11A C12 119.48(16) . no
C7A C11A C12 121.14(15) . no
C11A C11 C10 120.47(17) . no
C11A C11 H11 119.1(12) . no
C10 C11 H11 120.5(12) . no
C13 N12A C13C 111.36(12) . no
C13 N12A C12 120.35(13) . no
C13C N12A C12 119.82(13) . no
N12A C12 C11A 113.48(13) . no
N12A C12 H12B 108.1(11) . no
C11A C12 H12B 110.4(11) . no
N12A C12 H12A 108.0(11) . no
C11A C12 H12A 109.4(10) . no
H12B C12 H12A 107.2(14) . no
O13 C13 N13A 126.21(15) . no
O13 C13 N12A 125.86(15) . no
N13A C13 N12A 107.89(13) . no
C13 N13A C13B 113.21(13) . no
C13 N13A C14 123.89(14) . no
C13B N13A C14 122.74(14) . no
N13A C13B N5A 114.53(13) . no
N13A C13B C14B 110.01(13) . no
N5A C13B C14B 112.62(13) . no
N13A C13B C13C 101.91(12) . no
N5A C13B C13C 103.10(12) . no
C14B C13B C13C 114.14(13) . no
N12A C13C N6A 115.00(13) . no
N12A C13C C14C 110.79(13) . no
N6A C13C C14C 110.20(13) . no
N12A C13C C13B 102.90(12) . no
N6A C13C C13B 102.05(12) . no
C14C C13C C13B 115.62(13) . no
N13A C14 C14A 113.18(14) . no
N13A C14 H14A 109.5(11) . no
C14A C14 H14A 109.6(11) . no
N13A C14 H14B 105.7(12) . no
C14A C14 H14B 113.8(12) . no
H14A C14 H14B 104.6(16) . no
C1 C14A C4A 119.22(16) . no
C1 C14A C14 119.45(16) . no
C4A C14A C14 121.31(15) . no
O14B C14B O15B 125.41(16) . no
O14B C14B C13B 122.91(16) . no
O15B C14B C13B 111.65(14) . no
O14C C14C O15C 125.62(16) . no
O14C C14C C13C 122.92(15) . no
O15C C14C C13C 111.46(13) . no
C14B O15B C15B 115.94(15) . no
O15B C15B C16B 109.03(18) . no
O15B C15B H15A 103.6(13) . no
C16B C15B H15A 113.9(13) . no
O15B C15B H15B 105.1(13) . no
C16B C15B H15B 111.5(13) . no
H15A C15B H15B 112.9(18) . no
C14C O15C C15C 117.32(14) . no
O15C C15C C16C 107.36(16) . no
O15C C15C H15C 108.3(13) . no
C16C C15C H15C 113.2(13) . no
O15C C15C H15D 107.6(14) . no
C16C C15C H15D 112.0(14) . no
H15C C15C H15D 108.2(19) . no
C15B C16B H16C 112.4(13) . no
C15B C16B H16B 103.5(17) . no
H16C C16B H16B 107(2) . no
C15B C16B H16A 111.2(15) . no
H16C C16B H16A 109(2) . no
H16B C16B H16A 114(2) . no
C15C C16C H16D 110.2(13) . no
C15C C16C H16E 108.4(14) . no
H16D C16C H16E 107.1(19) . no
C15C C16C H16F 112.4(17) . no
H16D C16C H16F 108(2) . no
H16E C16C H16F 110(2) . no
C22 C21 C34A 120.21(19) . no
C22 C21 H21 119.5(12) . no
C34A C21 H21 120.2(12) . no
C23 C22 C21 119.87(19) . no
C23 C22 H22 120.3(14) . no
C21 C22 H22 119.8(14) . no
C22 C23 C24 120.04(18) . no
C22 C23 H23 119.5(13) . no
C24 C23 H23 120.4(13) . no
C34A C24A C24 119.61(17) . no
C34A C24A C25 121.22(16) . no
C24 C24A C25 119.16(17) . no
C23 C24 C24A 120.59(19) . no
C23 C24 H24 121.4(12) . no
C24A C24 H24 118.0(12) . no
C26 N25A C33B 112.27(13) . no
C26 N25A C25 121.16(14) . no
C33B N25A C25 120.92(13) . no
N25A C25 C24A 113.69(14) . no
N25A C25 H25A 107.0(11) . no
C24A C25 H25A 108.7(11) . no
N25A C25 H25B 107.3(11) . no
C24A C25 H25B 111.5(11) . no
H25A C25 H25B 108.5(16) . no
O26 C26 N26A 125.83(15) . no
O26 C26 N25A 126.04(15) . no
N26A C26 N25A 108.06(13) . no
C26 N26A C33C 113.12(13) . no
C26 N26A C27 123.68(14) . no
C33C N26A C27 122.01(13) . no
C28 C27A C31A 119.18(16) . no
C28 C27A C27 119.40(15) . no
C31A C27A C27 121.40(15) . no
N26A C27 C27A 113.50(13) . no
N26A C27 H27A 109.0(11) . no
C27A C27 H27A 109.3(11) . no
N26A C27 H27B 107.4(11) . no
C27A C27 H27B 110.8(11) . no
H27A C27 H27B 106.5(15) . no
C29 C28 C27A 121.39(17) . no
C29 C28 H28 119.9(11) . no
C27A C28 H28 118.6(11) . no
C30 C29 C28 119.45(17) . no
C30 C29 H29 118.9(13) . no
C28 C29 H29 121.5(13) . no
C29 C30 C31 120.09(17) . no
C29 C30 H30 121.8(13) . no
C31 C30 H30 118.1(13) . no
C31 C31A C27A 118.89(16) . no
C31 C31A C32 119.76(15) . no
C27A C31A C32 121.30(15) . no
C31A C31 C30 120.97(17) . no
C31A C31 H31 119.0(10) . no
C30 C31 H31 120.0(10) . no
C33 N32A C33C 111.83(13) . no
C33 N32A C32 121.47(13) . no
C33C N32A C32 121.25(13) . no
N32A C32 C31A 114.83(13) . no
N32A C32 H32A 106.2(10) . no
C31A C32 H32A 110.8(10) . no
N32A C32 H32B 106.5(11) . no
C31A C32 H32B 111.0(11) . no
H32A C32 H32B 107.1(15) . no
O33 C33 N33A 126.07(15) . no
O33 C33 N32A 125.74(15) . no
N33A C33 N32A 108.12(13) . no
C33 N33A C33B 113.05(13) . no
C33 N33A C34 122.67(13) . no
C33B N33A C34 122.26(13) . no
N25A C33B N33A 114.74(13) . no
N25A C33B C34B 109.78(13) . no
N33A C33B C34B 113.28(13) . no
N25A C33B C33C 102.75(12) . no
N33A C33B C33C 102.35(12) . no
C34B C33B C33C 113.33(13) . no
N26A C33C N32A 114.64(13) . no
N26A C33C C34C 109.06(12) . no
N32A C33C C34C 112.72(13) . no
N26A C33C C33B 102.42(12) . no
N32A C33C C33B 103.12(12) . no
C34C C33C C33B 114.48(13) . no
O34A C34B O34B 35.1(3) . no
O34A C34B O35B 122.6(2) . no
O34B C34B O35B 123.7(3) . no
O34A C34B C33B 122.7(2) . no
O34B C34B C33B 118.5(3) . no
O35B C34B C33B 112.53(14) . no
O34B O34A C34B 77.8(7) . no
O34A O34B C34B 67.0(7) . no
C24A C34A C21 119.67(16) . no
C24A C34A C34 120.77(15) . no
C21 C34A C34 119.55(16) . no
N33A C34 C34A 113.34(14) . no
N33A C34 H34A 108.7(11) . no
C34A C34 H34A 109.5(11) . no
N33A C34 H34B 104.4(11) . no
C34A C34 H34B 110.4(11) . no
H34A C34 H34B 110.3(16) . no
O34C O34D C34C 75.6(9) . no
O34D O34C C34C 71.3(8) . no
O34D C34C O34C 33.1(4) . no
O34D C34C O35C 125.0(2) . no
O34C C34C O35C 118.2(4) . no
O34D C34C C33C 121.8(2) . no
O34C C34C C33C 121.7(4) . no
O35C C34C C33C 112.57(13) . no
C34B O35B C35B 116.93(14) . no
O35B C35B C36B 106.84(16) . no
O35B C35B H35A 107.9(13) . no
C36B C35B H35A 112.9(12) . no
O35B C35B H35B 108.2(13) . no
C36B C35B H35B 111.6(13) . no
H35A C35B H35B 109.2(18) . no
C34C O35C C35C 116.21(13) . no
O35C C35C C36C 107.73(14) . no
O35C C35C H35C 105.8(12) . no
C36C C35C H35C 112.9(13) . no
O35C C35C H35D 105.6(12) . no
C36C C35C H35D 114.6(12) . no
H35C C35C H35D 109.4(16) . no
C35B C36B H36A 109.6(15) . no
C35B C36B H36B 104.5(15) . no
H36A C36B H36B 109(2) . no
C35B C36B H36C 110.1(15) . no
H36A C36B H36C 110(2) . no
H36B C36B H36C 113(2) . no
C35C C36C H36D 110.7(15) . no
C35C C36C H36E 108.2(13) . no
H36D C36C H36E 105.7(19) . no
C35C C36C H36F 111.1(13) . no
H36D C36C H36F 110(2) . no
H36E C36C H36F 111.2(18) . no
C43 C41 C42 120.5(3) 3_666 no
C43 C41 H41 124.4(18) 3_666 no
C42 C41 H41 115.1(18) . no
C41 C42 C43 119.7(3) . no
C41 C42 H42 113(3) . no
C43 C42 H42 127(3) . no
C41 C43 C42 119.8(3) 3_666 no
C41 C43 H43 113.3(18) 3_666 no
C42 C43 H43 126.8(18) . no
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 C14A 1.390(2) . no
C1 C2 1.391(3) . no
C1 H1 1.00(2) . no
C2 C3 1.378(3) . no
C2 H2 1.05(2) . no
C3 C4 1.394(3) . no
C3 H3 0.98(2) . no
C4A C4 1.386(3) . no
C4A C14A 1.402(2) . no
C4A C5 1.514(2) . no
C4 H4 0.98(2) . no
N5A C6 1.383(2) . no
N5A C13B 1.442(2) . no
N5A C5 1.466(2) . no
C5 H5A 1.02(2) . no
C5 H5B 1.00(2) . no
O6 C6 1.214(2) . no
C6 N6A 1.372(2) . no
N6A C13C 1.442(2) . no
N6A C7 1.455(2) . no
C7A C8 1.392(2) . no
C7A C11A 1.401(2) . no
C7A C7 1.510(2) . no
C7 H7A 0.991(18) . no
C7 H7B 0.979(18) . no
C8 C9 1.393(3) . no
C8 H8 0.98(2) . no
C9 C10 1.378(3) . no
C9 H9 1.01(2) . no
C10 C11 1.394(3) . no
C10 H10 1.00(2) . no
C11A C11 1.393(2) . no
C11A C12 1.505(2) . no
C11 H11 1.00(2) . no
N12A C13 1.378(2) . no
N12A C13C 1.441(2) . no
N12A C12 1.464(2) . no
C12 H12B 1.027(19) . no
C12 H12A 0.993(19) . no
O13 C13 1.2194(19) . no
C13 N13A 1.371(2) . no
N13A C13B 1.440(2) . no
N13A C14 1.458(2) . no
C13B C14B 1.550(2) . no
C13B C13C 1.579(2) . no
C13C C14C 1.546(2) . no
C14 C14A 1.510(2) . no
C14 H14A 0.99(2) . no
C14 H14B 1.00(2) . no
O14B C14B 1.198(2) . no
C14B O15B 1.328(2) . no
O14C C14C 1.197(2) . no
C14C O15C 1.318(2) . no
O15B C15B 1.472(2) . no
C15B C16B 1.486(3) . no
C15B H15A 1.03(2) . no
C15B H15B 1.02(2) . no
O15C C15C 1.471(2) . no
C15C C16C 1.488(3) . no
C15C H15C 1.04(2) . no
C15C H15D 0.99(2) . no
C16B H16C 1.04(2) . no
C16B H16B 1.00(3) . no
C16B H16A 1.03(3) . no
C16C H16D 0.99(2) . no
C16C H16E 1.06(3) . no
C16C H16F 0.97(3) . no
C21 C22 1.397(3) . no
C21 C34A 1.398(2) . no
C21 H21 1.03(2) . no
C22 C23 1.377(3) . no
C22 H22 1.01(2) . no
C23 C24 1.391(3) . no
C23 H23 0.96(2) . no
C24A C34A 1.389(2) . no
C24A C24 1.392(3) . no
C24A C25 1.504(3) . no
C24 H24 1.03(2) . no
N25A C26 1.371(2) . no
N25A C33B 1.440(2) . no
N25A C25 1.462(2) . no
C25 H25A 1.00(2) . no
C25 H25B 1.01(2) . no
O26 C26 1.2199(19) . no
C26 N26A 1.368(2) . no
N26A C33C 1.438(2) . no
N26A C27 1.456(2) . no
C27A C28 1.394(2) . no
C27A C31A 1.406(2) . no
C27A C27 1.506(2) . no
C27 H27A 0.982(19) . no
C27 H27B 0.98(2) . no
C28 C29 1.385(3) . no
C28 H28 1.014(19) . no
C29 C30 1.379(3) . no
C29 H29 1.01(2) . no
C30 C31 1.393(3) . no
C30 H30 0.99(2) . no
C31A C31 1.392(2) . no
C31A C32 1.509(2) . no
C31 H31 1.024(19) . no
N32A C33 1.377(2) . no
N32A C33C 1.4417(19) . no
N32A C32 1.463(2) . no
C32 H32A 0.975(18) . no
C32 H32B 0.972(19) . no
O33 C33 1.2157(19) . no
C33 N33A 1.371(2) . no
N33A C33B 1.442(2) . no
N33A C34 1.459(2) . no
C33B C34B 1.543(2) . no
C33B C33C 1.584(2) . no
C33C C34C 1.547(2) . no
C34B O34A 1.192(4) . no
C34B O34B 1.265(6) . no
C34B O35B 1.305(2) . no
O34A O34B 0.745(6) . no
C34A C34 1.515(2) . no
C34 H34A 0.991(19) . no
C34 H34B 0.97(2) . no
O34D O34C 0.696(9) . no
O34D C34C 1.206(3) . no
O34C C34C 1.233(8) . no
C34C O35C 1.3137(19) . no
O35B C35B 1.463(2) . no
C35B C36B 1.494(3) . no
C35B H35A 1.00(2) . no
C35B H35B 0.97(2) . no
O35C C35C 1.4702(19) . no
C35C C36C 1.496(3) . no
C35C H35C 0.99(2) . no
C35C H35D 1.01(2) . no
C36B H36A 0.99(3) . no
C36B H36B 1.00(3) . no
C36B H36C 0.98(3) . no
C36C H36D 1.01(3) . no
C36C H36E 1.01(2) . no
C36C H36F 1.00(2) . no
C41 C43 1.349(4) 3_666 no
C41 C42 1.361(4) . no
C41 H41 1.06(3) . no
C42 C43 1.397(4) . no
C42 H42 0.93(4) . no
C43 C41 1.349(4) 3_666 no
C43 H43 1.00(3) . no
