#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/90/2209013.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_2209013
loop_
_publ_author_name
'Light, Mark E'
'Gale, Philip A'
'Brooks, Simon J'
_publ_section_title
;
 Bis(tetrabutylammonium) isophthalate
 1-phenyl-3-[2,4,5-tris(3-phenylureido)phenyl]urea: a synchrotron study
;
_journal_coeditor_code           TK2016
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1905
_journal_page_last               o1907
_journal_paper_doi               10.1107/S1600536806009135
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '2C16 H36 N +, C8 H4 O4 -, C34 H30 N8 O4'
_chemical_formula_moiety         '2C16 H36 N +, C8 H4 O4 -, C34 H30 N8 O4'
_chemical_formula_sum            'C74 H106 N10 O8'
_chemical_formula_weight         1263.69
_chemical_name_systematic
;
Bis(tetrabutylammonium) isophthalate
1-phenyl-3-[2,4,5-tris(3-phenylureido)phenyl]urea
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.5120(10)
_cell_angle_beta                 108.7540(10)
_cell_angle_gamma                103.5540(10)
_cell_formula_units_Z            2
_cell_length_a                   12.7319(3)
_cell_length_b                   16.0019(4)
_cell_length_c                   19.3005(5)
_cell_measurement_reflns_used    9807
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.2
_cell_volume                     3542.80(16)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'CAMERON (Watkin et al.,  1993)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEX2 CCD'
_diffrn_measurement_method       'fine-slice ω'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6727
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_av_sigmaI/netI    0.033
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            32925
_diffrn_reflns_theta_full        25.8
_diffrn_reflns_theta_max         25.8
_diffrn_reflns_theta_min         2.8
_diffrn_standards_decay_%        5
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     935
_refine_ls_number_reflns         16104
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.067
_refine_ls_R_factor_gt           0.053
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0838P)²+0.6824P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.139
_refine_ls_wR_factor_ref         0.149
_reflns_number_gt                12499
_reflns_number_total             16104
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            tk2016.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3542.79(15)
_cod_database_code               2209013
_cod_database_fobs_code          2209013
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
O O1 0.31583(9) 0.14432(7) 0.54143(6) 0.0343(2) Uani d . 1
O O2 -0.06953(10) 0.00678(7) 0.68958(6) 0.0400(3) Uani d . 1
N N1 0.31146(11) 0.28565(8) 0.57725(7) 0.0319(3) Uani d . 1
H H1A 0.2619 0.3159 0.5771 0.048(5) Uiso d R 1
N N2 0.15421(10) 0.17056(8) 0.55583(7) 0.0290(3) Uani d . 1
H H2A 0.1276 0.2111 0.5732 0.043(5) Uiso d R 1
N N3 0.01571(11) 0.10454(8) 0.63201(7) 0.0320(3) Uani d . 1
H H3A 0.0549 0.1600 0.6398 0.069(7) Uiso d R 1
N N4 -0.02380(11) 0.15599(8) 0.73206(7) 0.0327(3) Uani d . 1
H H4A 0.0147 0.2066 0.7266 0.060(6) Uiso d R 1
C C1 0.45301(16) 0.42587(12) 0.62102(11) 0.0469(4) Uani d . 1
H H1 0.3922 0.4511 0.6201 0.052(6) Uiso d R 1
C C2 0.56578(17) 0.47934(13) 0.64490(13) 0.0569(5) Uani d . 1
H H2 0.5821 0.5409 0.6608 0.062(6) Uiso d R 1
C C3 0.65496(16) 0.44338(14) 0.64571(11) 0.0536(5) Uani d . 1
H H3 0.7323 0.4800 0.6612 0.072(7) Uiso d R 1
C C4 0.63031(16) 0.35482(15) 0.62400(12) 0.0568(5) Uani d . 1
H H4 0.6916 0.3299 0.6254 0.085(8) Uiso d R 1
C C5 0.51755(15) 0.29989(13) 0.59978(11) 0.0483(4) Uani d . 1
H H5 0.5024 0.2383 0.5844 0.069(7) Uiso d R 1
C C6 0.42789(13) 0.33504(10) 0.59818(8) 0.0332(3) Uani d . 1
C C7 0.26580(12) 0.19588(9) 0.55704(8) 0.0284(3) Uani d . 1
C C8 0.07893(12) 0.08373(9) 0.52853(8) 0.0265(3) Uani d . 1
C C9 0.07095(12) 0.03395(9) 0.46199(8) 0.0273(3) Uani d . 1
H H9 0.1193 0.0572 0.4360 0.027(4) Uiso d R 1
C C10 0.00757(12) 0.04979(9) 0.56693(8) 0.0271(3) Uani d . 1
C C11 -0.03008(12) 0.08169(9) 0.68442(8) 0.0301(3) Uani d . 1
C C12 -0.07210(13) 0.15947(10) 0.78820(8) 0.0338(3) Uani d . 1
C C13 -0.06457(14) 0.24334(11) 0.82356(9) 0.0391(4) Uani d . 1
H H13 -0.0262 0.2940 0.8104 0.043(5) Uiso d R 1
C C14 -0.11310(17) 0.25226(13) 0.87783(10) 0.0491(4) Uani d . 1
H H14 -0.1104 0.3091 0.9003 0.063(6) Uiso d R 1
C C15 -0.16465(17) 0.18014(15) 0.89936(11) 0.0570(5) Uani d . 1
H H15 -0.1961 0.1868 0.9374 0.063(6) Uiso d R 1
C C16 -0.17077(17) 0.09771(14) 0.86568(11) 0.0544(5) Uani d . 1
H H16 -0.2069 0.0477 0.8807 0.064(6) Uiso d R 1
C C17 -0.12512(15) 0.08640(12) 0.81006(10) 0.0442(4) Uani d . 1
H H17 -0.1301 0.0291 0.7872 0.051(5) Uiso d R 1
O O3 0.55521(10) 0.20580(7) -0.08722(6) 0.0422(3) Uani d . 1
O O4 0.36393(9) 0.07163(8) 0.13909(6) 0.0401(3) Uani d . 1
N N5 0.70832(11) 0.30849(8) 0.00552(7) 0.0338(3) Uani d . 1
H H5A 0.7485 0.3194 0.0538 0.049(5) Uiso d R 1
N N6 0.63553(12) 0.17431(8) 0.02682(7) 0.0353(3) Uani d . 1
H H6 0.6885 0.1958 0.0718 0.067(7) Uiso d R 1
N N7 0.54246(11) 0.12028(8) 0.13142(7) 0.0306(3) Uani d . 1
H H7 0.6117 0.1582 0.1526 0.051(6) Uiso d R 1
N N8 0.50045(11) 0.19040(8) 0.22426(7) 0.0302(3) Uani d . 1
H H8 0.5648 0.2309 0.2307 0.045(5) Uiso d R 1
C C18 0.82226(16) 0.45197(11) 0.00938(10) 0.0440(4) Uani d . 1
H H18 0.8580 0.4581 0.0619 0.064(6) Uiso d R 1
C C19 0.85739(17) 0.51868(12) -0.02504(12) 0.0509(4) Uani d . 1
H H19 0.9177 0.5701 0.0040 0.061(6) Uiso d R 1
C C20 0.80624(17) 0.51176(12) -0.10091(12) 0.0488(4) Uani d . 1
H H20 0.8314 0.5574 -0.1245 0.061(6) Uiso d R 1
C C21 0.71772(17) 0.43720(12) -0.14204(11) 0.0470(4) Uani d . 1
H H21 0.6805 0.4326 -0.1942 0.059(6) Uiso d R 1
C C22 0.68175(15) 0.36879(11) -0.10902(9) 0.0410(4) Uani d . 1
H H22 0.6214 0.3176 -0.1384 0.048(5) Uiso d R 1
C C23 0.73489(13) 0.37584(10) -0.03243(9) 0.0328(3) Uani d . 1
C C24 0.62686(13) 0.22744(9) -0.02381(8) 0.0307(3) Uani d . 1
C C25 0.56495(12) 0.08690(9) 0.01184(8) 0.0300(3) Uani d . 1
C C26 0.54437(13) 0.02792(9) -0.05304(8) 0.0315(3) Uani d . 1
H H26 0.5746 0.0473 -0.0894 0.036(4) Uiso d R 1
C C27 0.52004(12) 0.05923(9) 0.06536(8) 0.0294(3) Uani d . 1
C C28 0.46143(12) 0.12323(9) 0.16398(8) 0.0298(3) Uani d . 1
C C29 0.44762(12) 0.20144(10) 0.27749(8) 0.0297(3) Uani d . 1
C C30 0.36617(15) 0.13353(12) 0.28737(10) 0.0422(4) Uani d . 1
H H30 0.3377 0.0779 0.2544 0.052(6) Uiso d R 1
C C31 0.32680(16) 0.14762(13) 0.34578(11) 0.0501(4) Uani d . 1
H H31 0.2715 0.1011 0.3526 0.055(6) Uiso d R 1
C C32 0.36704(16) 0.22827(13) 0.39406(10) 0.0464(4) Uani d . 1
H H32 0.3400 0.2371 0.4341 0.052(5) Uiso d R 1
C C33 0.44673(14) 0.29602(12) 0.38382(9) 0.0402(4) Uani d . 1
H H33 0.4746 0.3517 0.4168 0.041(5) Uiso d R 1
C C34 0.48633(13) 0.28310(10) 0.32537(8) 0.0338(3) Uani d . 1
H H34 0.5401 0.3303 0.3181 0.039(5) Uiso d R 1
N N9 0.74129(12) 0.78442(9) 0.02404(7) 0.0364(3) Uani d . 1
C C43 0.72364(14) 0.87173(11) 0.04947(9) 0.0377(3) Uani d . 1
H H43A 0.6499 0.8598 0.0587 0.040(5) Uiso d R 1
H H43B 0.7151 0.9039 0.0080 0.032(4) Uiso d R 1
C C44 0.81849(15) 0.93120(11) 0.11893(10) 0.0432(4) Uani d . 1
H H44A 0.8230 0.9032 0.1626 0.045(5) Uiso d R 1
H H44B 0.8941 0.9415 0.1123 0.042(5) Uiso d R 1
C C45 0.79135(16) 1.01849(12) 0.13220(11) 0.0458(4) Uani d . 1
H H45A 0.7107 1.0063 0.1309 0.059(6) Uiso d R 1
H H45B 0.7963 1.0488 0.0909 0.054(6) Uiso d R 1
C C46 0.87073(18) 1.07841(13) 0.20488(11) 0.0523(5) Uani d . 1
H H46A 0.9507 1.0913 0.2065 0.068(7) Uiso d R 1
H H46B 0.8495 1.1332 0.2095 0.084(8) Uiso d R 1
H H46C 0.8640 1.0499 0.2462 0.063(6) Uiso d R 1
C C47 0.76356(14) 0.73441(11) 0.08711(9) 0.0362(3) Uani d . 1
H H47A 0.8352 0.7702 0.1284 0.042(5) Uiso d R 1
H H47B 0.7784 0.6796 0.0689 0.040(5) Uiso d R 1
C C48 0.66856(14) 0.71042(11) 0.11877(9) 0.0369(3) Uani d . 1
H H48A 0.6427 0.7625 0.1296 0.042(5) Uiso d R 1
H H48B 0.6013 0.6641 0.0819 0.042(5) Uiso d R 1
C C49 0.71507(15) 0.67750(13) 0.19039(10) 0.0441(4) Uani d . 1
H H49A 0.7802 0.7252 0.2274 0.058(6) Uiso d R 1
H H49B 0.7456 0.6281 0.1794 0.051(5) Uiso d R 1
C C50 0.62400(16) 0.64706(13) 0.22428(10) 0.0467(4) Uani d . 1
H H50A 0.5570 0.6024 0.1869 0.047(5) Uiso d R 1
H H50B 0.6566 0.6219 0.2674 0.068(7) Uiso d R 1
H H50C 0.5996 0.6972 0.2405 0.058(6) Uiso d R 1
C C51 0.63150(15) 0.73435(11) -0.04096(9) 0.0406(4) Uani d . 1
H H51A 0.6161 0.7722 -0.0780 0.038(5) Uiso d R 1
H H51B 0.5665 0.7238 -0.0224 0.039(5) Uiso d R 1
C C52 0.63132(17) 0.64712(12) -0.08070(10) 0.0478(4) Uani d . 1
H H52A 0.6882 0.6571 -0.1060 0.052(5) Uiso d R 1
H H52B 0.6545 0.6105 -0.0437 0.057(6) Uiso d R 1
C C53 0.5109(2) 0.59911(13) -0.13827(11) 0.0579(5) Uani d . 1
H H53A 0.5171 0.5511 -0.1726 0.065(6) Uiso d R 1
H H53B 0.4817 0.6406 -0.1683 0.071(7) Uiso d R 1
C C54 0.42419(19) 0.56076(16) -0.10340(14) 0.0696(7) Uani d . 1
H H54A 0.4164 0.6080 -0.0701 0.103(9) Uiso d R 1
H H54B 0.3489 0.5311 -0.1429 0.085(8) Uiso d R 1
H H54C 0.4514 0.5183 -0.0747 0.078(8) Uiso d R 1
C C55 0.84758(16) 0.79751(12) 0.00160(10) 0.0430(4) Uani d . 1
H H55A 0.8571 0.7391 -0.0126 0.037(4) Uiso d R 1
H H55B 0.9166 0.8306 0.0459 0.045(5) Uiso d R 1
C C56 0.8454(2) 0.84543(15) -0.06201(13) 0.0592(5) Uani d . 1
H H56A 0.7788 0.8119 -0.1076 0.062(7) Uiso d R 1
H H56B 0.8354 0.9040 -0.0490 0.074(7) Uiso d R 1
C C57 0.9580(2) 0.85609(15) -0.07746(14) 0.0612(6) Uani d . 1
H H57A 1.0237 0.8895 -0.0314 0.076(8) Uiso d R 1
H H57B 0.9565 0.8912 -0.1166 0.088(8) Uiso d R 1
C C58 0.9791(2) 0.77027(15) -0.10240(13) 0.0613(5) Uani d . 1
H H58A 0.9115 0.7342 -0.1453 0.092(9) Uiso d R 1
H H58B 1.0475 0.7824 -0.1168 0.062(6) Uiso d R 1
H H58C 0.9921 0.7387 -0.0612 0.059(6) Uiso d R 1
N N10 0.79044(11) 0.19232(8) 0.43407(7) 0.0321(3) Uani d . 1
C C59 0.75728(14) 0.27724(10) 0.43364(9) 0.0346(3) Uani d . 1
H H59A 0.6778 0.2654 0.4345 0.035(4) Uiso d R 1
H H59B 0.7551 0.2954 0.3860 0.037(5) Uiso d R 1
C C60 0.83565(14) 0.35338(10) 0.49721(9) 0.0352(3) Uani d . 1
H H60A 0.8334 0.3389 0.5453 0.038(5) Uiso d R 1
H H60B 0.9164 0.3648 0.4990 0.037(4) Uiso d R 1
C C61 0.79488(17) 0.43463(11) 0.48513(10) 0.0458(4) Uani d . 1
H H61A 0.7151 0.4231 0.4853 0.050(5) Uiso d R 1
H H61B 0.7928 0.4462 0.4355 0.053(6) Uiso d R 1
C C62 0.87212(19) 0.51533(12) 0.54435(11) 0.0500(4) Uani d . 1
H H62A 0.9511 0.5277 0.5440 0.080(8) Uiso d R 1
H H62B 0.8426 0.5657 0.5339 0.073(7) Uiso d R 1
H H62C 0.8728 0.5050 0.5935 0.060(6) Uiso d R 1
C C63 0.91331(13) 0.20643(11) 0.43464(9) 0.0345(3) Uani d . 1
H H63A 0.9289 0.1486 0.4307 0.039(5) Uiso d R 1
H H63B 0.9676 0.2430 0.4837 0.039(5) Uiso d R 1
C C64 0.94058(14) 0.24938(11) 0.37370(9) 0.0369(3) Uani d . 1
H H64A 0.8801 0.2194 0.3244 0.044(5) Uiso d R 1
H H64B 0.9413 0.3117 0.3826 0.047(5) Uiso d R 1
C C65 1.05911(15) 0.24357(12) 0.37368(10) 0.0414(4) Uani d . 1
H H65A 1.0567 0.1810 0.3630 0.046(5) Uiso d R 1
H H65B 1.1184 0.2710 0.4239 0.044(5) Uiso d R 1
C C66 1.09355(16) 0.28919(13) 0.31583(10) 0.0461(4) Uani d . 1
H H66A 1.1027 0.3522 0.3288 0.049(5) Uiso d R 1
H H66B 1.1669 0.2805 0.3151 0.064(6) Uiso d R 1
H H66C 1.0332 0.2642 0.2663 0.054(6) Uiso d R 1
C C67 0.78886(13) 0.15726(10) 0.50369(8) 0.0338(3) Uani d . 1
H H67A 0.8113 0.1021 0.5011 0.038(5) Uiso d R 1
H H67B 0.8492 0.2001 0.5476 0.037(4) Uiso d R 1
C C68 0.67551(14) 0.13882(11) 0.51765(9) 0.0395(4) Uani d . 1
H H68A 0.6112 0.1028 0.4719 0.067(6) Uiso d R 1
H H68B 0.6589 0.1947 0.5305 0.052(5) Uiso d R 1
C C69 0.68527(18) 0.09005(17) 0.58158(12) 0.0592(5) Uani d . 1
H H69A 0.7557 0.1238 0.6247 0.089(8) Uiso d R 1
H H69B 0.6959 0.0325 0.5659 0.101(10) Uiso d R 1
C C70 0.5841(2) 0.07476(17) 0.60689(14) 0.0636(6) Uani d . 1
H H70A 0.5119 0.0545 0.5632 0.139(13) Uiso d R 1
H H70B 0.5877 0.0301 0.6377 0.107(10) Uiso d R 1
H H70C 0.5864 0.1297 0.6364 0.125(12) Uiso d R 1
C C71 0.70345(13) 0.12833(10) 0.36407(8) 0.0349(3) Uani d . 1
H H71A 0.7117 0.1519 0.3202 0.030(4) Uiso d R 1
H H71B 0.6247 0.1261 0.3633 0.033(4) Uiso d R 1
C C72 0.71241(15) 0.03530(11) 0.35475(9) 0.0386(4) Uani d . 1
H H72A 0.7917 0.0360 0.3577 0.043(5) Uiso d R 1
H H72B 0.6970 0.0083 0.3955 0.043(5) Uiso d R 1
C C73 0.62480(15) -0.01867(11) 0.27929(9) 0.0416(4) Uani d . 1
H H73A 0.6406 0.0089 0.2389 0.045(5) Uiso d R 1
H H73B 0.5459 -0.0184 0.2766 0.037(4) Uiso d R 1
C C74 0.6294(2) -0.11249(13) 0.26694(11) 0.0576(5) Uani d . 1
H H74A 0.6117 -0.1406 0.3060 0.086(8) Uiso d R 1
H H74B 0.5725 -0.1446 0.2179 0.070(7) Uiso d R 1
H H74C 0.7071 -0.1131 0.2689 0.080(8) Uiso d R 1
O O5 0.77812(12) 0.27760(7) 0.16339(7) 0.0496(3) Uani d . 1
O O6 0.71297(10) 0.30807(7) 0.25484(7) 0.0428(3) Uani d . 1
O O7 0.95609(10) 0.71897(7) 0.36162(6) 0.0399(3) Uani d . 1
O O8 0.83607(10) 0.61897(7) 0.39321(6) 0.0394(3) Uani d . 1
C C35 0.77741(14) 0.32767(9) 0.21837(8) 0.0335(3) Uani d . 1
C C36 0.86114(12) 0.41895(9) 0.24206(7) 0.0267(3) Uani d . 1
C C37 0.95254(13) 0.43941(10) 0.21612(8) 0.0320(3) Uani d . 1
H H37 0.9624 0.3956 0.1832 0.041(5) Uiso d R 1
C C38 1.02890(13) 0.52313(10) 0.23789(9) 0.0346(3) Uani d . 1
H H38 1.0921 0.5363 0.2210 0.043(5) Uiso d R 1
C C39 1.01301(12) 0.58753(9) 0.28433(8) 0.0308(3) Uani d . 1
H H39 1.0651 0.6451 0.2988 0.035(4) Uiso d R 1
C C40 0.92153(12) 0.56898(9) 0.31013(7) 0.0255(3) Uani d . 1
C C41 0.84685(11) 0.48409(9) 0.28944(7) 0.0248(3) Uani d . 1
H H41 0.7854 0.4705 0.3079 0.027(4) Uiso d R 1
C C42 0.90222(13) 0.64053(9) 0.35908(8) 0.0299(3) Uani d . 1
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C7 N1 C6 . . 127.82(13) n
C7 N1 H1A . . 116.1 n
C6 N1 H1A . . 116.1 n
C7 N2 C8 . . 124.61(12) n
C7 N2 H2A . . 117.7 n
C8 N2 H2A . . 117.7 n
C11 N3 C10 . . 127.63(13) n
C11 N3 H3A . . 116.2 n
C10 N3 H3A . . 116.2 n
C11 N4 C12 . . 127.33(13) n
C11 N4 H4A . . 116.3 n
C12 N4 H4A . . 116.3 n
C2 C1 C6 . . 120.54(18) n
C2 C1 H1 . . 119.7 n
C6 C1 H1 . . 119.8 n
C1 C2 C3 . . 120.20(19) n
C1 C2 H2 . . 119.9 n
C3 C2 H2 . . 119.9 n
C4 C3 C2 . . 119.09(17) n
C4 C3 H3 . . 120.4 n
C2 C3 H3 . . 120.5 n
C3 C4 C5 . . 121.62(19) n
C3 C4 H4 . . 119.2 n
C5 C4 H4 . . 119.2 n
C6 C5 C4 . . 119.80(18) n
C6 C5 H5 . . 120.1 n
C4 C5 H5 . . 120.1 n
C5 C6 C1 . . 118.74(15) n
C5 C6 N1 . . 124.69(15) n
C1 C6 N1 . . 116.54(15) n
O1 C7 N1 . . 125.41(13) n
O1 C7 N2 . . 123.52(13) n
N1 C7 N2 . . 111.07(12) n
C9 C8 C10 . . 119.89(13) n
C9 C8 N2 . . 120.61(13) n
C10 C8 N2 . . 119.41(12) n
C8 C9 C10 . 2_556 120.63(13) n
C8 C9 H9 . . 119.7 n
C10 C9 H9 2_556 . 119.7 n
C9 C10 C8 2_556 . 119.49(13) n
C9 C10 N3 2_556 . 123.07(13) n
C8 C10 N3 . . 117.38(12) n
O2 C11 N3 . . 124.92(14) n
O2 C11 N4 . . 124.46(14) n
N3 C11 N4 . . 110.61(12) n
C17 C12 C13 . . 119.09(15) n
C17 C12 N4 . . 124.46(14) n
C13 C12 N4 . . 116.44(14) n
C14 C13 C12 . . 119.97(17) n
C14 C13 H13 . . 120.0 n
C12 C13 H13 . . 120.0 n
C15 C14 C13 . . 120.63(17) n
C15 C14 H14 . . 119.7 n
C13 C14 H14 . . 119.7 n
C14 C15 C16 . . 119.65(17) n
C14 C15 H15 . . 120.2 n
C16 C15 H15 . . 120.2 n
C15 C16 C17 . . 121.14(18) n
C15 C16 H16 . . 119.4 n
C17 C16 H16 . . 119.4 n
C12 C17 C16 . . 119.47(17) n
C12 C17 H17 . . 120.3 n
C16 C17 H17 . . 120.3 n
C24 N5 C23 . . 127.82(13) n
C24 N5 H5A . . 116.1 n
C23 N5 H5A . . 116.1 n
C24 N6 C25 . . 124.28(13) n
C24 N6 H6 . . 117.9 n
C25 N6 H6 . . 117.8 n
C28 N7 C27 . . 123.38(12) n
C28 N7 H7 . . 118.3 n
C27 N7 H7 . . 118.3 n
C28 N8 C29 . . 126.32(12) n
C28 N8 H8 . . 116.8 n
C29 N8 H8 . . 116.8 n
C19 C18 C23 . . 120.34(17) n
C19 C18 H18 . . 119.8 n
C23 C18 H18 . . 119.8 n
C20 C19 C18 . . 120.94(18) n
C20 C19 H19 . . 119.5 n
C18 C19 H19 . . 119.5 n
C19 C20 C21 . . 118.70(16) n
C19 C20 H20 . . 120.7 n
C21 C20 H20 . . 120.6 n
C20 C21 C22 . . 121.52(18) n
C20 C21 H21 . . 119.2 n
C22 C21 H21 . . 119.2 n
C21 C22 C23 . . 119.41(17) n
C21 C22 H22 . . 120.3 n
C23 C22 H22 . . 120.3 n
C18 C23 C22 . . 119.07(15) n
C18 C23 N5 . . 117.26(14) n
C22 C23 N5 . . 123.62(14) n
O3 C24 N6 . . 123.85(14) n
O3 C24 N5 . . 124.37(14) n
N6 C24 N5 . . 111.78(13) n
C26 C25 C27 . . 120.11(13) n
C26 C25 N6 . . 121.17(13) n
C27 C25 N6 . . 118.66(13) n
C25 C26 C27 . 2_655 120.71(13) n
C25 C26 H26 . . 119.7 n
C27 C26 H26 2_655 . 119.6 n
C26 C27 C25 2_655 . 119.18(13) n
C26 C27 N7 2_655 . 121.52(13) n
C25 C27 N7 . . 119.29(13) n
O4 C28 N8 . . 124.60(14) n
O4 C28 N7 . . 122.54(14) n
N8 C28 N7 . . 112.83(12) n
C34 C29 C30 . . 119.31(14) n
C34 C29 N8 . . 117.26(13) n
C30 C29 N8 . . 123.27(14) n
C31 C30 C29 . . 119.66(16) n
C31 C30 H30 . . 120.2 n
C29 C30 H30 . . 120.2 n
C32 C31 C30 . . 120.87(16) n
C32 C31 H31 . . 119.6 n
C30 C31 H31 . . 119.6 n
C33 C32 C31 . . 119.57(16) n
C33 C32 H32 . . 120.2 n
C31 C32 H32 . . 120.2 n
C32 C33 C34 . . 120.22(16) n
C32 C33 H33 . . 119.9 n
C34 C33 H33 . . 119.9 n
C33 C34 C29 . . 120.35(15) n
C33 C34 H34 . . 119.8 n
C29 C34 H34 . . 119.8 n
C51 N9 C43 . . 105.98(12) n
C51 N9 C47 . . 111.24(13) n
C43 N9 C47 . . 110.93(12) n
C51 N9 C55 . . 111.66(13) n
C43 N9 C55 . . 111.37(13) n
C47 N9 C55 . . 105.76(12) n
C44 C43 N9 . . 116.11(13) n
C44 C43 H43A . . 108.2 n
N9 C43 H43A . . 108.3 n
C44 C43 H43B . . 108.3 n
N9 C43 H43B . . 108.3 n
H43A C43 H43B . . 107.4 n
C43 C44 C45 . . 108.81(14) n
C43 C44 H44A . . 109.9 n
C45 C44 H44A . . 109.9 n
C43 C44 H44B . . 109.9 n
C45 C44 H44B . . 109.9 n
H44A C44 H44B . . 108.3 n
C46 C45 C44 . . 113.68(16) n
C46 C45 H45A . . 108.8 n
C44 C45 H45A . . 108.8 n
C46 C45 H45B . . 108.8 n
C44 C45 H45B . . 108.8 n
H45A C45 H45B . . 107.7 n
C45 C46 H46A . . 109.5 n
C45 C46 H46B . . 109.5 n
H46A C46 H46B . . 109.5 n
C45 C46 H46C . . 109.4 n
H46A C46 H46C . . 109.5 n
H46B C46 H46C . . 109.5 n
C48 C47 N9 . . 116.67(12) n
C48 C47 H47A . . 108.1 n
N9 C47 H47A . . 108.1 n
C48 C47 H47B . . 108.1 n
N9 C47 H47B . . 108.1 n
H47A C47 H47B . . 107.3 n
C47 C48 C49 . . 109.01(13) n
C47 C48 H48A . . 109.9 n
C49 C48 H48A . . 109.9 n
C47 C48 H48B . . 109.9 n
C49 C48 H48B . . 109.9 n
H48A C48 H48B . . 108.3 n
C50 C49 C48 . . 113.01(14) n
C50 C49 H49A . . 109.0 n
C48 C49 H49A . . 109.0 n
C50 C49 H49B . . 109.0 n
C48 C49 H49B . . 109.0 n
H49A C49 H49B . . 107.8 n
C49 C50 H50A . . 109.5 n
C49 C50 H50B . . 109.5 n
H50A C50 H50B . . 109.5 n
C49 C50 H50C . . 109.5 n
H50A C50 H50C . . 109.5 n
H50B C50 H50C . . 109.5 n
N9 C51 C52 . . 116.23(14) n
N9 C51 H51A . . 108.2 n
C52 C51 H51A . . 108.2 n
N9 C51 H51B . . 108.2 n
C52 C51 H51B . . 108.2 n
H51A C51 H51B . . 107.4 n
C51 C52 C53 . . 110.35(15) n
C51 C52 H52A . . 109.6 n
C53 C52 H52A . . 109.6 n
C51 C52 H52B . . 109.6 n
C53 C52 H52B . . 109.6 n
H52A C52 H52B . . 108.1 n
C54 C53 C52 . . 113.26(17) n
C54 C53 H53A . . 109.0 n
C52 C53 H53A . . 108.9 n
C54 C53 H53B . . 108.9 n
C52 C53 H53B . . 108.9 n
H53A C53 H53B . . 107.8 n
C53 C54 H54A . . 109.5 n
C53 C54 H54B . . 109.5 n
H54A C54 H54B . . 109.5 n
C53 C54 H54C . . 109.4 n
H54A C54 H54C . . 109.5 n
H54B C54 H54C . . 109.5 n
C56 C55 N9 . . 115.88(14) n
C56 C55 H55A . . 108.3 n
N9 C55 H55A . . 108.3 n
C56 C55 H55B . . 108.3 n
N9 C55 H55B . . 108.3 n
H55A C55 H55B . . 107.4 n
C55 C56 C57 . . 110.49(17) n
C55 C56 H56A . . 109.5 n
C57 C56 H56A . . 109.5 n
C55 C56 H56B . . 109.6 n
C57 C56 H56B . . 109.6 n
H56A C56 H56B . . 108.1 n
C58 C57 C56 . . 114.34(19) n
C58 C57 H57A . . 108.7 n
C56 C57 H57A . . 108.6 n
C58 C57 H57B . . 108.7 n
C56 C57 H57B . . 108.7 n
H57A C57 H57B . . 107.6 n
C57 C58 H58A . . 109.5 n
C57 C58 H58B . . 109.5 n
H58A C58 H58B . . 109.5 n
C57 C58 H58C . . 109.5 n
H58A C58 H58C . . 109.5 n
H58B C58 H58C . . 109.5 n
C71 N10 C59 . . 106.21(11) n
C71 N10 C67 . . 111.15(12) n
C59 N10 C67 . . 111.42(11) n
C71 N10 C63 . . 110.96(12) n
C59 N10 C63 . . 110.95(12) n
C67 N10 C63 . . 106.23(11) n
C60 C59 N10 . . 116.10(12) n
C60 C59 H59A . . 108.3 n
N10 C59 H59A . . 108.2 n
C60 C59 H59B . . 108.3 n
N10 C59 H59B . . 108.3 n
H59A C59 H59B . . 107.4 n
C59 C60 C61 . . 109.13(13) n
C59 C60 H60A . . 109.9 n
C61 C60 H60A . . 109.9 n
C59 C60 H60B . . 109.9 n
C61 C60 H60B . . 109.8 n
H60A C60 H60B . . 108.3 n
C62 C61 C60 . . 112.71(15) n
C62 C61 H61A . . 109.1 n
C60 C61 H61A . . 109.0 n
C62 C61 H61B . . 109.0 n
C60 C61 H61B . . 109.1 n
H61A C61 H61B . . 107.8 n
C61 C62 H62A . . 109.5 n
C61 C62 H62B . . 109.5 n
H62A C62 H62B . . 109.5 n
C61 C62 H62C . . 109.5 n
H62A C62 H62C . . 109.5 n
H62B C62 H62C . . 109.5 n
C64 C63 N10 . . 116.54(12) n
C64 C63 H63A . . 108.1 n
N10 C63 H63A . . 108.2 n
C64 C63 H63B . . 108.2 n
N10 C63 H63B . . 108.2 n
H63A C63 H63B . . 107.3 n
C63 C64 C65 . . 109.63(13) n
C63 C64 H64A . . 109.7 n
C65 C64 H64A . . 109.8 n
C63 C64 H64B . . 109.7 n
C65 C64 H64B . . 109.7 n
H64A C64 H64B . . 108.2 n
C66 C65 C64 . . 112.01(14) n
C66 C65 H65A . . 109.2 n
C64 C65 H65A . . 109.2 n
C66 C65 H65B . . 109.2 n
C64 C65 H65B . . 109.2 n
H65A C65 H65B . . 107.9 n
C65 C66 H66A . . 109.5 n
C65 C66 H66B . . 109.5 n
H66A C66 H66B . . 109.5 n
C65 C66 H66C . . 109.5 n
H66A C66 H66C . . 109.5 n
H66B C66 H66C . . 109.5 n
N10 C67 C68 . . 117.15(12) n
N10 C67 H67A . . 108.0 n
C68 C67 H67A . . 108.0 n
N10 C67 H67B . . 108.0 n
C68 C67 H67B . . 108.0 n
H67A C67 H67B . . 107.2 n
C67 C68 C69 . . 109.06(14) n
C67 C68 H68A . . 109.9 n
C69 C68 H68A . . 109.9 n
C67 C68 H68B . . 109.9 n
C69 C68 H68B . . 109.9 n
H68A C68 H68B . . 108.3 n
C70 C69 C68 . . 115.33(17) n
C70 C69 H69A . . 108.4 n
C68 C69 H69A . . 108.4 n
C70 C69 H69B . . 108.5 n
C68 C69 H69B . . 108.4 n
H69A C69 H69B . . 107.5 n
C69 C70 H70A . . 109.5 n
C69 C70 H70B . . 109.4 n
H70A C70 H70B . . 109.5 n
C69 C70 H70C . . 109.5 n
H70A C70 H70C . . 109.5 n
H70B C70 H70C . . 109.5 n
N10 C71 C72 . . 116.37(12) n
N10 C71 H71A . . 108.2 n
C72 C71 H71A . . 108.2 n
N10 C71 H71B . . 108.2 n
C72 C71 H71B . . 108.2 n
H71A C71 H71B . . 107.3 n
C71 C72 C73 . . 109.72(13) n
C71 C72 H72A . . 109.7 n
C73 C72 H72A . . 109.7 n
C71 C72 H72B . . 109.7 n
C73 C72 H72B . . 109.7 n
H72A C72 H72B . . 108.2 n
C74 C73 C72 . . 112.11(15) n
C74 C73 H73A . . 109.2 n
C72 C73 H73A . . 109.2 n
C74 C73 H73B . . 109.2 n
C72 C73 H73B . . 109.2 n
H73A C73 H73B . . 107.9 n
C73 C74 H74A . . 109.5 n
C73 C74 H74B . . 109.5 n
H74A C74 H74B . . 109.5 n
C73 C74 H74C . . 109.5 n
H74A C74 H74C . . 109.5 n
H74B C74 H74C . . 109.5 n
O6 C35 O5 . . 125.35(14) n
O6 C35 C36 . . 117.46(13) n
O5 C35 C36 . . 117.19(14) n
C41 C36 C37 . . 119.14(13) n
C41 C36 C35 . . 120.16(13) n
C37 C36 C35 . . 120.70(13) n
C38 C37 C36 . . 120.49(13) n
C38 C37 H37 . . 119.8 n
C36 C37 H37 . . 119.7 n
C39 C38 C37 . . 119.80(13) n
C39 C38 H38 . . 120.1 n
C37 C38 H38 . . 120.1 n
C38 C39 C40 . . 120.74(13) n
C38 C39 H39 . . 119.6 n
C40 C39 H39 . . 119.6 n
C41 C40 C39 . . 119.06(13) n
C41 C40 C42 . . 120.39(12) n
C39 C40 C42 . . 120.55(12) n
C36 C41 C40 . . 120.74(13) n
C36 C41 H41 . . 119.6 n
C40 C41 H41 . . 119.6 n
O8 C42 O7 . . 124.90(14) n
O8 C42 C40 . . 118.62(13) n
O7 C42 C40 . . 116.48(13) n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C7 . 1.2210(17) n
O2 C11 . 1.2150(18) n
N1 C7 . 1.3745(19) n
N1 C6 . 1.4067(19) n
N1 H1A . 0.8800 n
N2 C7 . 1.3747(18) n
N2 C8 . 1.4184(18) n
N2 H2A . 0.8800 n
N3 C11 . 1.3638(19) n
N3 C10 . 1.4072(18) n
N3 H3A . 0.8800 n
N4 C11 . 1.3876(19) n
N4 C12 . 1.4093(19) n
N4 H4A . 0.8801 n
C1 C2 . 1.384(3) n
C1 C6 . 1.398(2) n
C1 H1 . 0.9500 n
C2 C3 . 1.385(3) n
C2 H2 . 0.9500 n
C3 C4 . 1.362(3) n
C3 H3 . 0.9500 n
C4 C5 . 1.391(3) n
C4 H4 . 0.9500 n
C5 C6 . 1.379(2) n
C5 H5 . 0.9501 n
C8 C9 . 1.3928(19) n
C8 C10 . 1.401(2) n
C9 C10 2_556 1.3965(19) n
C9 H9 . 0.9500 n
C10 C9 2_556 1.3965(19) n
C12 C17 . 1.388(2) n
C12 C13 . 1.402(2) n
C13 C14 . 1.387(2) n
C13 H13 . 0.9500 n
C14 C15 . 1.365(3) n
C14 H14 . 0.9501 n
C15 C16 . 1.376(3) n
C15 H15 . 0.9501 n
C16 C17 . 1.389(2) n
C16 H16 . 0.9500 n
C17 H17 . 0.9501 n
O3 C24 . 1.2198(18) n
O4 C28 . 1.2245(18) n
N5 C24 . 1.3798(19) n
N5 C23 . 1.4071(19) n
N5 H5A . 0.8801 n
N6 C24 . 1.3612(19) n
N6 C25 . 1.4141(18) n
N6 H6 . 0.8800 n
N7 C28 . 1.3764(19) n
N7 C27 . 1.4193(18) n
N7 H7 . 0.8799 n
N8 C28 . 1.3601(19) n
N8 C29 . 1.4136(19) n
N8 H8 . 0.8801 n
C18 C19 . 1.382(2) n
C18 C23 . 1.392(2) n
C18 H18 . 0.9501 n
C19 C20 . 1.377(3) n
C19 H19 . 0.9501 n
C20 C21 . 1.380(3) n
C20 H20 . 0.9500 n
C21 C22 . 1.388(2) n
C21 H21 . 0.9501 n
C22 C23 . 1.392(2) n
C22 H22 . 0.9500 n
C25 C26 . 1.390(2) n
C25 C27 . 1.398(2) n
C26 C27 2_655 1.392(2) n
C26 H26 . 0.9500 n
C27 C26 2_655 1.392(2) n
C29 C34 . 1.391(2) n
C29 C30 . 1.392(2) n
C30 C31 . 1.390(2) n
C30 H30 . 0.9500 n
C31 C32 . 1.381(3) n
C31 H31 . 0.9499 n
C32 C33 . 1.381(3) n
C32 H32 . 0.9500 n
C33 C34 . 1.390(2) n
C33 H33 . 0.9499 n
C34 H34 . 0.9499 n
N9 C51 . 1.513(2) n
N9 C43 . 1.519(2) n
N9 C47 . 1.5194(19) n
N9 C55 . 1.525(2) n
C43 C44 . 1.514(2) n
C43 H43A . 0.9900 n
C43 H43B . 0.9900 n
C44 C45 . 1.529(2) n
C44 H44A . 0.9900 n
C44 H44B . 0.9900 n
C45 C46 . 1.496(3) n
C45 H45A . 0.9900 n
C45 H45B . 0.9901 n
C46 H46A . 0.9800 n
C46 H46B . 0.9799 n
C46 H46C . 0.9799 n
C47 C48 . 1.515(2) n
C47 H47A . 0.9900 n
C47 H47B . 0.9900 n
C48 C49 . 1.524(2) n
C48 H48A . 0.9900 n
C48 H48B . 0.9900 n
C49 C50 . 1.518(2) n
C49 H49A . 0.9899 n
C49 H49B . 0.9900 n
C50 H50A . 0.9800 n
C50 H50B . 0.9801 n
C50 H50C . 0.9798 n
C51 C52 . 1.514(2) n
C51 H51A . 0.9901 n
C51 H51B . 0.9900 n
C52 C53 . 1.528(3) n
C52 H52A . 0.9900 n
C52 H52B . 0.9900 n
C53 C54 . 1.517(3) n
C53 H53A . 0.9901 n
C53 H53B . 0.9899 n
C54 H54A . 0.9800 n
C54 H54B . 0.9801 n
C54 H54C . 0.9799 n
C55 C56 . 1.516(2) n
C55 H55A . 0.9900 n
C55 H55B . 0.9900 n
C56 C57 . 1.532(3) n
C56 H56A . 0.9900 n
C56 H56B . 0.9899 n
C57 C58 . 1.515(3) n
C57 H57A . 0.9900 n
C57 H57B . 0.9900 n
C58 H58A . 0.9800 n
C58 H58B . 0.9800 n
C58 H58C . 0.9800 n
N10 C71 . 1.5142(19) n
N10 C59 . 1.5146(19) n
N10 C67 . 1.5179(19) n
N10 C63 . 1.5236(19) n
C59 C60 . 1.513(2) n
C59 H59A . 0.9901 n
C59 H59B . 0.9899 n
C60 C61 . 1.524(2) n
C60 H60A . 0.9901 n
C60 H60B . 0.9899 n
C61 C62 . 1.513(3) n
C61 H61A . 0.9899 n
C61 H61B . 0.9901 n
C62 H62A . 0.9801 n
C62 H62B . 0.9801 n
C62 H62C . 0.9800 n
C63 C64 . 1.520(2) n
C63 H63A . 0.9901 n
C63 H63B . 0.9900 n
C64 C65 . 1.534(2) n
C64 H64A . 0.9899 n
C64 H64B . 0.9901 n
C65 C66 . 1.524(2) n
C65 H65A . 0.9900 n
C65 H65B . 0.9899 n
C66 H66A . 0.9800 n
C66 H66B . 0.9801 n
C66 H66C . 0.9800 n
C67 C68 . 1.520(2) n
C67 H67A . 0.9901 n
C67 H67B . 0.9899 n
C68 C69 . 1.520(2) n
C68 H68A . 0.9900 n
C68 H68B . 0.9900 n
C69 C70 . 1.498(3) n
C69 H69A . 0.9899 n
C69 H69B . 0.9901 n
C70 H70A . 0.9799 n
C70 H70B . 0.9801 n
C70 H70C . 0.9800 n
C71 C72 . 1.514(2) n
C71 H71A . 0.9900 n
C71 H71B . 0.9899 n
C72 C73 . 1.526(2) n
C72 H72A . 0.9900 n
C72 H72B . 0.9901 n
C73 C74 . 1.511(3) n
C73 H73A . 0.9900 n
C73 H73B . 0.9901 n
C74 H74A . 0.9800 n
C74 H74B . 0.9800 n
C74 H74C . 0.9800 n
O5 C35 . 1.2589(19) n
O6 C35 . 1.252(2) n
O7 C42 . 1.2685(18) n
O8 C42 . 1.2386(19) n
C35 C36 . 1.5114(19) n
C36 C41 . 1.3912(19) n
C36 C37 . 1.395(2) n
C37 C38 . 1.384(2) n
C37 H37 . 0.9501 n
C38 C39 . 1.382(2) n
C38 H38 . 0.9500 n
C39 C40 . 1.392(2) n
C39 H39 . 0.9500 n
C40 C41 . 1.3915(18) n
C40 C42 . 1.5164(19) n
C41 H41 . 0.9500 n
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1A O8 2_666 0.88 1.98 2.8316(16) 164 y
N2 H2A O7 2_666 0.88 2.25 3.0983(16) 161 y
N2 H2A O8 2_666 0.88 2.62 3.3616(16) 143 y
N3 H3A O7 2_666 0.88 1.98 2.7455(16) 145 y
N4 H4A O7 2_666 0.88 2.26 3.0052(17) 142 y
N5 H5A O5 . 0.88 2.23 3.0208(18) 149 y
N6 H6 O5 . 0.88 1.90 2.7393(17) 158 y
N7 H7 O5 . 0.88 2.43 3.2615(18) 157 y
N8 H8 O6 . 0.88 1.87 2.7474(16) 171 y
