#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/52/1515260.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_1515260
loop_
_publ_author_name
'Vollrath, Sidonie B. L.'
'Bräse, Stefan'
'Kirshenbaum, Kent'
_publ_section_title
;
 Twice tied tight: Enforcing conformational order in bicyclic peptoid
 oligomers
;
_journal_issue                   9
_journal_name_full               'Chemical Science'
_journal_page_first              2726
_journal_paper_doi               10.1039/c2sc20473h
_journal_volume                  3
_journal_year                    2012
_chemical_formula_sum            'C104 H118 N22 O20'
_chemical_formula_weight         1996.20
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 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                 97.8950(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.1428(13)
_cell_length_b                   17.9913(10)
_cell_length_c                   27.126(2)
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.18
_cell_volume                     11187.4(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0260
_diffrn_reflns_av_sigmaI/netI    0.1247
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            73549
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.9834
_exptl_absorpt_correction_T_min  0.9560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4224
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
R factors based on the data before SQUEEZE:
_refine_ls_R_factor_all 0.1843
_refine_ls_R_factor_gt 0.1588
_refine_ls_wR_factor_ref 0.4992
_refine_ls_wR_factor_gt 0.4581
;
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     659
_refine_ls_number_reflns         9928
_refine_ls_number_restraints     337
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.1217
_refine_ls_R_factor_gt           0.0783
_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)+(0.0720P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2038
_refine_ls_wR_factor_ref         0.2180
_reflns_number_gt                4300
_reflns_number_total             9928
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2sc20473h.txt
_cod_data_source_block           Crystal_hexadecamer_6
_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        11187.3(13)
_cod_original_sg_symbol_H-M      'I2/a '
_cod_database_code               1515260
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'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
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.18003(13) 0.24135(17) 0.31376(11) 0.0443(8) Uani 1 1 d . . .
O2 O 0.07431(13) 0.30731(16) 0.21808(11) 0.0456(8) Uani 1 1 d . . .
O3 O -0.06004(14) 0.32600(19) 0.18859(13) 0.0582(9) Uani 1 1 d . . .
O4 O -0.1512(3) 0.5430(3) 0.0605(2) 0.152(2) Uani 1 1 d DU . .
O5 O -0.05325(18) 0.3923(2) 0.04834(14) 0.0852(13) Uani 1 1 d U . .
O6 O 0.11062(15) 0.31244(18) 0.02815(11) 0.0589(10) Uani 1 1 d . . .
O7 O 0.16119(14) 0.18990(16) 0.12249(12) 0.0493(9) Uani 1 1 d . A .
O8 O 0.12065(16) 0.01747(18) 0.13787(13) 0.0610(10) Uani 1 1 d . . .
O9 O 0.27572(17) -0.15922(19) 0.23947(15) 0.0750(11) Uani 1 1 d U . .
O10 O 0.17557(14) 0.02105(16) 0.28616(13) 0.0512(9) Uani 1 1 d . . .
N1 N 0.21939(16) 0.15924(19) 0.26437(13) 0.0390(9) Uani 1 1 d . . .
N2 N 0.06747(15) 0.21475(19) 0.27358(12) 0.0364(9) Uani 1 1 d . . .
N3 N -0.00977(16) 0.3932(2) 0.25005(14) 0.0444(10) Uani 1 1 d . . .
N4 N -0.07165(19) 0.4408(2) 0.12238(17) 0.0660(11) Uani 1 1 d U . .
N5 N 0.06393(19) 0.3937(2) 0.07130(14) 0.0600(12) Uani 1 1 d . . .
N6 N 0.07585(17) 0.1896(2) 0.07145(13) 0.0466(10) Uani 1 1 d . A .
N7 N 0.19147(17) 0.0493(2) 0.09320(15) 0.0517(11) Uani 1 1 d . . .
N8 N 0.19775(17) -0.0326(2) 0.21642(16) 0.0524(11) Uani 1 1 d . . .
N9 N 0.31916(18) 0.0461(2) 0.30624(16) 0.0639(12) Uani 1 1 d U . .
N10 N 0.3316(2) 0.0002(2) 0.3463(2) 0.0714(13) Uani 1 1 d U . .
N11 N 0.3203(2) 0.0374(3) 0.38560(19) 0.0787(14) Uani 1 1 d U . .
C1 C 0.17387(19) 0.1946(2) 0.28077(16) 0.0370(11) Uani 1 1 d . . .
C2 C 0.11359(18) 0.1733(2) 0.25473(16) 0.0371(11) Uani 1 1 d . . .
H2A H 0.1118 0.1826 0.2186 0.045 Uiso 1 1 calc R . .
H2B H 0.1073 0.1195 0.2595 0.045 Uiso 1 1 calc R . .
C3 C 0.04369(13) 0.18620(16) 0.31621(10) 0.0396(11) Uani 1 1 d G . .
C4 C 0.07388(11) 0.19618(18) 0.36369(12) 0.0673(16) Uani 1 1 d GU . .
H4 H 0.1106 0.2207 0.3680 0.081 Uiso 1 1 calc R . .
C5 C 0.05037(15) 0.1703(2) 0.40494(9) 0.0814(18) Uani 1 1 d GU . .
H5 H 0.0710 0.1771 0.4374 0.098 Uiso 1 1 calc R . .
C6 C -0.00333(16) 0.13440(19) 0.39870(11) 0.0620(15) Uani 1 1 d G . .
H6 H -0.0194 0.1167 0.4269 0.074 Uiso 1 1 calc R . .
C7 C -0.03352(11) 0.12442(17) 0.35121(13) 0.0546(14) Uani 1 1 d G . .
H7 H -0.0702 0.0999 0.3469 0.066 Uiso 1 1 calc R . .
C8 C -0.01001(13) 0.15033(17) 0.30997(10) 0.0507(13) Uani 1 1 d G . .
H8 H -0.0306 0.1435 0.2775 0.061 Uiso 1 1 calc R . .
C9 C 0.05279(19) 0.2821(3) 0.25326(17) 0.0398(11) Uani 1 1 d . . .
C10 C 0.0058(2) 0.3243(2) 0.27729(18) 0.0489(13) Uani 1 1 d . . .
H10A H -0.0293 0.2927 0.2769 0.059 Uiso 1 1 calc R . .
H10B H 0.0208 0.3360 0.3124 0.059 Uiso 1 1 calc R . .
C11 C 0.01589(14) 0.46095(15) 0.27025(11) 0.0436(12) Uani 1 1 d G . .
C12 C 0.07379(13) 0.47755(18) 0.26656(12) 0.0547(14) Uani 1 1 d G . .
H12 H 0.0959 0.4456 0.2484 0.066 Uiso 1 1 calc R . .
C13 C 0.09939(11) 0.5409(2) 0.28943(14) 0.0713(17) Uani 1 1 d G . .
H13 H 0.1390 0.5522 0.2869 0.086 Uiso 1 1 calc R . .
C14 C 0.06708(17) 0.58757(17) 0.31597(13) 0.0719(16) Uani 1 1 d GU . .
H14 H 0.0846 0.6308 0.3316 0.086 Uiso 1 1 calc R . .
C15 C 0.00917(17) 0.57097(18) 0.31966(11) 0.0679(16) Uani 1 1 d G . .
H15 H -0.0129 0.6029 0.3378 0.082 Uiso 1 1 calc R . .
C16 C -0.01643(11) 0.50766(19) 0.29680(12) 0.0542(13) Uani 1 1 d G . .
H16 H -0.0560 0.4963 0.2993 0.065 Uiso 1 1 calc R . .
C17 C -0.0407(2) 0.3865(3) 0.20471(19) 0.0460(12) Uani 1 1 d . . .
C18 C -0.0514(2) 0.4577(3) 0.17385(17) 0.0493(13) Uani 1 1 d . . .
H18A H -0.0809 0.4885 0.1875 0.059 Uiso 1 1 calc R . .
H18B H -0.0148 0.4866 0.1761 0.059 Uiso 1 1 calc R . .
C19 C -0.1355(3) 0.4339(4) 0.1067(2) 0.0920(14) Uani 1 1 d DU . .
H19A H -0.1429 0.4097 0.0737 0.110 Uiso 1 1 calc R . .
H19B H -0.1529 0.4025 0.1308 0.110 Uiso 1 1 calc R . .
C20 C -0.1619(3) 0.5065(4) 0.1043(3) 0.1127(18) Uani 1 1 d DU . .
H20A H -0.2045 0.5017 0.1045 0.135 Uiso 1 1 calc R . .
H20B H -0.1456 0.5360 0.1337 0.135 Uiso 1 1 calc R . .
C21 C -0.1901(4) 0.6148(6) 0.0538(3) 0.165(4) Uani 1 1 d D . .
H21A H -0.2312 0.6005 0.0462 0.248 Uiso 1 1 calc R . .
H21B H -0.1789 0.6448 0.0265 0.248 Uiso 1 1 calc R . .
H21C H -0.1844 0.6439 0.0847 0.248 Uiso 1 1 calc R . .
C22 C -0.0365(3) 0.4139(3) 0.0912(2) 0.0610(15) Uani 1 1 d . . .
C23 C 0.0287(2) 0.4111(3) 0.11049(17) 0.0536(14) Uani 1 1 d . . .
H23A H 0.0411 0.4598 0.1254 0.064 Uiso 1 1 calc R . .
H23B H 0.0357 0.3730 0.1370 0.064 Uiso 1 1 calc R . .
C24 C 0.0805(2) 0.3248(3) 0.06096(17) 0.0465(12) Uani 1 1 d U . .
C25 C 0.0597(2) 0.2614(2) 0.09102(16) 0.0468(12) Uani 1 1 d U . .
H25A H 0.0774 0.2661 0.1262 0.056 Uiso 1 1 calc R . .
H25B H 0.0168 0.2640 0.0897 0.056 Uiso 1 1 calc R . .
C26 C 0.0370(2) 0.1593(3) 0.02981(17) 0.0510(13) Uani 1 1 d D . .
C29 C -0.0365(2) 0.1005(4) -0.0501(2) 0.086(2) Uani 1 1 d D . .
H29 H -0.0619 0.0820 -0.0779 0.103 Uiso 1 1 d R A .
C27 C 0.0517(5) 0.1622(6) -0.0178(3) 0.060(2) Uani 0.565(11) 1 d PDU A 1
H27 H 0.0875 0.1845 -0.0232 0.072 Uiso 0.565(11) 1 calc PR A 1
C28 C 0.0149(4) 0.1330(6) -0.0582(4) 0.063(2) Uani 0.565(11) 1 d PDU A 1
H28 H 0.0254 0.1355 -0.0909 0.075 Uiso 0.565(11) 1 calc PR A 1
C30 C -0.0512(5) 0.0941(7) -0.0037(3) 0.073(2) Uani 0.565(11) 1 d PDU A 1
H30 H -0.0863 0.0698 0.0014 0.088 Uiso 0.565(11) 1 calc PR A 1
C31 C -0.0143(4) 0.1236(7) 0.0367(4) 0.071(2) Uani 0.565(11) 1 d PDU A 1
H31 H -0.0246 0.1191 0.0693 0.085 Uiso 0.565(11) 1 calc PR A 1
C27' C 0.0359(7) 0.1928(8) -0.0169(4) 0.065(2) Uani 0.435(11) 1 d PDU A 2
H27' H 0.0601 0.2341 -0.0215 0.078 Uiso 0.435(11) 1 calc PR A 2
C28' C -0.0023(6) 0.1630(7) -0.0565(5) 0.065(2) Uani 0.435(11) 1 d PDU A 2
H28' H -0.0051 0.1858 -0.0884 0.078 Uiso 0.435(11) 1 calc PR A 2
C30' C -0.0305(7) 0.0652(8) -0.0029(4) 0.072(2) Uani 0.435(11) 1 d PDU A 2
H30' H -0.0514 0.0207 0.0015 0.087 Uiso 0.435(11) 1 calc PR A 2
C31' C 0.0062(7) 0.0959(7) 0.0374(5) 0.072(2) Uani 0.435(11) 1 d PDU A 2
H31' H 0.0098 0.0733 0.0694 0.087 Uiso 0.435(11) 1 calc PR A 2
C32 C 0.1292(2) 0.1614(2) 0.08785(17) 0.0427(12) Uani 1 1 d . . .
C33 C 0.1480(2) 0.0942(3) 0.05997(18) 0.0568(14) Uani 1 1 d . A .
H33A H 0.1135 0.0631 0.0482 0.068 Uiso 1 1 calc R . .
H33B H 0.1654 0.1109 0.0305 0.068 Uiso 1 1 calc R . .
C34 C 0.25067(12) 0.0499(2) 0.08625(14) 0.0632(13) Uani 1 1 d GU . .
C35 C 0.27356(16) -0.01340(18) 0.06684(14) 0.0767(14) Uani 1 1 d GU . .
H35 H 0.2487 -0.0539 0.0559 0.092 Uiso 1 1 calc R . .
C36 C 0.33285(17) -0.01752(19) 0.06342(14) 0.0864(15) Uani 1 1 d GU . .
H36 H 0.3485 -0.0608 0.0502 0.104 Uiso 1 1 calc R . .
C37 C 0.36926(12) 0.0417(2) 0.07941(15) 0.0869(16) Uani 1 1 d GU . .
H37 H 0.4098 0.0389 0.0771 0.104 Uiso 1 1 calc R . .
C38 C 0.34638(15) 0.10500(19) 0.09882(15) 0.0889(16) Uani 1 1 d GU . .
H38 H 0.3713 0.1455 0.1097 0.107 Uiso 1 1 calc R . .
C39 C 0.28709(17) 0.10912(17) 0.10224(14) 0.0752(14) Uani 1 1 d GU . .
H39 H 0.2714 0.1524 0.1155 0.090 Uiso 1 1 calc R . .
C40 C 0.1719(2) 0.0147(3) 0.1316(2) 0.0500(13) Uani 1 1 d . . .
C41 C 0.2169(2) -0.0254(3) 0.16783(19) 0.0539(14) Uani 1 1 d . . .
H41A H 0.2240 -0.0754 0.1547 0.065 Uiso 1 1 calc R . .
H41B H 0.2542 0.0024 0.1712 0.065 Uiso 1 1 calc R . .
C42 C 0.1815(2) -0.1061(3) 0.2337(2) 0.0639(15) Uani 1 1 d DU . .
H42A H 0.1708 -0.1389 0.2046 0.077 Uiso 1 1 calc R . .
H42B H 0.1469 -0.1010 0.2512 0.077 Uiso 1 1 calc R . .
C43 C 0.2305(2) -0.1416(3) 0.2683(2) 0.0709(16) Uani 1 1 d DU . .
H43A H 0.2452 -0.1068 0.2954 0.085 Uiso 1 1 calc R . .
H43B H 0.2166 -0.1873 0.2833 0.085 Uiso 1 1 calc R . .
C44 C 0.3273(3) -0.1810(3) 0.2723(3) 0.105(2) Uani 1 1 d U . .
H44A H 0.3459 -0.1369 0.2886 0.157 Uiso 1 1 calc R . .
H44B H 0.3546 -0.2057 0.2530 0.157 Uiso 1 1 calc R . .
H44C H 0.3164 -0.2154 0.2975 0.157 Uiso 1 1 calc R . .
C45 C 0.1940(2) 0.0268(3) 0.24623(19) 0.0443(12) Uani 1 1 d . . .
C46 C 0.21250(19) 0.1017(2) 0.22697(16) 0.0413(12) Uani 1 1 d . . .
H46A H 0.2499 0.0952 0.2136 0.050 Uiso 1 1 calc R . .
H46B H 0.1829 0.1178 0.1992 0.050 Uiso 1 1 calc R . .
C47 C 0.27898(19) 0.1720(2) 0.28945(17) 0.0480(13) Uani 1 1 d . . .
H47A H 0.2799 0.2188 0.3087 0.058 Uiso 1 1 calc R . .
H47B H 0.3056 0.1777 0.2641 0.058 Uiso 1 1 calc R . .
C48 C 0.2999(2) 0.1103(3) 0.32331(18) 0.0469(12) Uani 1 1 d U . .
C49 C 0.3002(2) 0.1047(3) 0.3733(2) 0.0658(15) Uani 1 1 d U . .
H49 H 0.2884 0.1415 0.3950 0.079 Uiso 1 1 calc R . .
C50 C 0.3307(3) 0.0043(4) 0.4372(3) 0.106(2) Uani 1 1 d DU . .
H50A H 0.3165 0.0391 0.4611 0.127 Uiso 1 1 calc R . .
H50B H 0.3083 -0.0426 0.4377 0.127 Uiso 1 1 calc R . .
C51 C 0.3927(3) -0.0110(4) 0.4527(2) 0.0970(17) Uani 1 1 d DU . .
H51A H 0.3954 -0.0452 0.4815 0.116 Uiso 1 1 calc R . .
H51B H 0.4072 -0.0385 0.4253 0.116 Uiso 1 1 calc R . .
C52 C 0.4326(3) 0.0490(3) 0.4663(2) 0.0829(16) Uani 1 1 d DU . .
H52A H 0.4720 0.0277 0.4755 0.099 Uiso 1 1 calc R . .
H52B H 0.4215 0.0732 0.4964 0.099 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C20 O4 C21 108.4(6) . .
C43 O9 C44 109.2(5) . .
C1 N1 C46 123.5(4) . .
C1 N1 C47 119.8(4) . .
C46 N1 C47 116.3(4) . .
C9 N2 C3 122.9(3) . .
C9 N2 C2 118.1(4) . .
C3 N2 C2 118.6(3) . .
C17 N3 C11 124.7(4) . .
C17 N3 C10 116.8(4) . .
C11 N3 C10 117.9(4) . .
C22 N4 C18 122.8(4) . .
C22 N4 C19 117.0(5) . .
C18 N4 C19 118.2(5) . .
C24 N5 C23 123.8(4) . .
C24 N5 C52 117.5(4) . 7
C23 N5 C52 116.6(4) . 7
C32 N6 C26 123.8(4) . .
C32 N6 C25 118.6(4) . .
C26 N6 C25 116.8(4) . .
C40 N7 C34 123.0(4) . .
C40 N7 C33 116.6(4) . .
C34 N7 C33 120.2(4) . .
C45 N8 C41 121.7(4) . .
C45 N8 C42 118.7(4) . .
C41 N8 C42 119.5(4) . .
C48 N9 N10 106.8(4) . .
N11 N10 N9 107.1(4) . .
N10 N11 C49 111.3(5) . .
N10 N11 C50 121.7(5) . .
C49 N11 C50 127.0(6) . .
O1 C1 N1 123.0(4) . .
O1 C1 C2 121.3(4) . .
N1 C1 C2 115.6(4) . .
N2 C2 C1 112.2(3) . .
N2 C2 H2A 109.2 . .
C1 C2 H2A 109.2 . .
N2 C2 H2B 109.2 . .
C1 C2 H2B 109.2 . .
H2A C2 H2B 107.9 . .
C4 C3 C8 120.0 . .
C4 C3 N2 119.9(2) . .
C8 C3 N2 120.1(2) . .
C5 C4 C3 120.0 . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C4 C5 C6 120.0 . .
C4 C5 H5 120.0 . .
C6 C5 H5 120.0 . .
C7 C6 C5 120.0 . .
C7 C6 H6 120.0 . .
C5 C6 H6 120.0 . .
C6 C7 C8 120.0 . .
C6 C7 H7 120.0 . .
C8 C7 H7 120.0 . .
C7 C8 C3 120.0 . .
C7 C8 H8 120.0 . .
C3 C8 H8 120.0 . .
O2 C9 N2 122.9(4) . .
O2 C9 C10 122.3(4) . .
N2 C9 C10 114.9(4) . .
N3 C10 C9 110.1(4) . .
N3 C10 H10A 109.6 . .
C9 C10 H10A 109.6 . .
N3 C10 H10B 109.6 . .
C9 C10 H10B 109.6 . .
H10A C10 H10B 108.2 . .
C12 C11 C16 120.0 . .
C12 C11 N3 120.6(3) . .
C16 C11 N3 119.2(3) . .
C13 C12 C11 120.0 . .
C13 C12 H12 120.0 . .
C11 C12 H12 120.0 . .
C14 C13 C12 120.0 . .
C14 C13 H13 120.0 . .
C12 C13 H13 120.0 . .
C13 C14 C15 120.0 . .
C13 C14 H14 120.0 . .
C15 C14 H14 120.0 . .
C16 C15 C14 120.0 . .
C16 C15 H15 120.0 . .
C14 C15 H15 120.0 . .
C15 C16 C11 120.0 . .
C15 C16 H16 120.0 . .
C11 C16 H16 120.0 . .
O3 C17 N3 121.8(4) . .
O3 C17 C18 121.3(5) . .
N3 C17 C18 116.9(4) . .
N4 C18 C17 111.1(4) . .
N4 C18 H18A 109.4 . .
C17 C18 H18A 109.4 . .
N4 C18 H18B 109.4 . .
C17 C18 H18B 109.4 . .
H18A C18 H18B 108.0 . .
C20 C19 N4 109.6(6) . .
C20 C19 H19A 109.7 . .
N4 C19 H19A 109.7 . .
C20 C19 H19B 109.7 . .
N4 C19 H19B 109.7 . .
H19A C19 H19B 108.2 . .
O4 C20 C19 109.8(7) . .
O4 C20 H20A 109.7 . .
C19 C20 H20A 109.7 . .
O4 C20 H20B 109.7 . .
C19 C20 H20B 109.7 . .
H20A C20 H20B 108.2 . .
O4 C21 H21A 109.5 . .
O4 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
O4 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
O5 C22 N4 124.5(5) . .
O5 C22 C23 118.7(5) . .
N4 C22 C23 116.8(5) . .
N5 C23 C22 112.4(4) . .
N5 C23 H23A 109.1 . .
C22 C23 H23A 109.1 . .
N5 C23 H23B 109.1 . .
C22 C23 H23B 109.1 . .
H23A C23 H23B 107.9 . .
O6 C24 N5 121.9(5) . .
O6 C24 C25 120.6(4) . .
N5 C24 C25 117.5(4) . .
N6 C25 C24 110.7(4) . .
N6 C25 H25A 109.5 . .
C24 C25 H25A 109.5 . .
N6 C25 H25B 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 108.1 . .
C31' C26 C27 111.7(8) . .
C27 C26 C31 117.9(7) . .
C31' C26 C27' 123.2(9) . .
C31 C26 C27' 114.3(8) . .
C31' C26 N6 118.2(7) . .
C27 C26 N6 120.6(6) . .
C31 C26 N6 121.4(6) . .
C27' C26 N6 118.5(7) . .
C30 C29 C28 121.3(8) . .
C30 C29 C28' 113.7(9) . .
C28 C29 C30' 110.9(8) . .
C28' C29 C30' 119.0(9) . .
C30 C29 H29 120.1 . .
C28 C29 H29 118.6 . .
C28' C29 H29 118.8 . .
C30' C29 H29 122.2 . .
C26 C27 C28 121.3(9) . .
C26 C27 H27 119.4 . .
C28 C27 H27 119.4 . .
C29 C28 C27 119.0(9) . .
C29 C28 H28 120.5 . .
C27 C28 H28 120.5 . .
C29 C30 C31 119.5(10) . .
C29 C30 H30 120.2 . .
C31 C30 H30 120.2 . .
C26 C31 C30 120.9(9) . .
C26 C31 H31 119.6 . .
C30 C31 H31 119.6 . .
C26 C27' C28' 117.6(11) . .
C26 C27' H27' 121.2 . .
C28' C27' H27' 121.2 . .
C29 C28' C27' 121.3(11) . .
C29 C28' H28' 119.4 . .
C27' C28' H28' 119.4 . .
C31' C30' C29 120.1(12) . .
C31' C30' H30' 120.0 . .
C29 C30' H30' 120.0 . .
C26 C31' C30' 118.7(12) . .
C26 C31' H31' 120.7 . .
C30' C31' H31' 120.7 . .
O7 C32 N6 121.5(4) . .
O7 C32 C33 122.0(4) . .
N6 C32 C33 116.5(4) . .
N7 C33 C32 110.2(4) . .
N7 C33 H33A 109.6 . .
C32 C33 H33A 109.6 . .
N7 C33 H33B 109.6 . .
C32 C33 H33B 109.6 . .
H33A C33 H33B 108.1 . .
C35 C34 C39 120.0 . .
C35 C34 N7 118.2(3) . .
C39 C34 N7 121.5(3) . .
C34 C35 C36 120.0 . .
C34 C35 H35 120.0 . .
C36 C35 H35 120.0 . .
C37 C36 C35 120.0 . .
C37 C36 H36 120.0 . .
C35 C36 H36 120.0 . .
C38 C37 C36 120.0 . .
C38 C37 H37 120.0 . .
C36 C37 H37 120.0 . .
C39 C38 C37 120.0 . .
C39 C38 H38 120.0 . .
C37 C38 H38 120.0 . .
C38 C39 C34 120.0 . .
C38 C39 H39 120.0 . .
C34 C39 H39 120.0 . .
O8 C40 N7 121.7(5) . .
O8 C40 C41 121.6(5) . .
N7 C40 C41 116.7(5) . .
N8 C41 C40 111.3(4) . .
N8 C41 H41A 109.4 . .
C40 C41 H41A 109.4 . .
N8 C41 H41B 109.4 . .
C40 C41 H41B 109.4 . .
H41A C41 H41B 108.0 . .
N8 C42 C43 112.0(4) . .
N8 C42 H42A 109.2 . .
C43 C42 H42A 109.2 . .
N8 C42 H42B 109.2 . .
C43 C42 H42B 109.2 . .
H42A C42 H42B 107.9 . .
O9 C43 C42 107.3(4) . .
O9 C43 H43A 110.2 . .
C42 C43 H43A 110.2 . .
O9 C43 H43B 110.2 . .
C42 C43 H43B 110.2 . .
H43A C43 H43B 108.5 . .
O9 C44 H44A 109.5 . .
O9 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
O9 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
O10 C45 N8 121.5(4) . .
O10 C45 C46 121.8(4) . .
N8 C45 C46 116.7(4) . .
N1 C46 C45 113.7(4) . .
N1 C46 H46A 108.8 . .
C45 C46 H46A 108.8 . .
N1 C46 H46B 108.8 . .
C45 C46 H46B 108.8 . .
H46A C46 H46B 107.7 . .
N1 C47 C48 112.2(4) . .
N1 C47 H47A 109.2 . .
C48 C47 H47A 109.2 . .
N1 C47 H47B 109.2 . .
C48 C47 H47B 109.2 . .
H47A C47 H47B 107.9 . .
N9 C48 C49 108.9(4) . .
N9 C48 C47 121.8(4) . .
C49 C48 C47 129.2(5) . .
N11 C49 C48 105.9(5) . .
N11 C49 H49 127.1 . .
C48 C49 H49 127.1 . .
C51 C50 N11 111.5(5) . .
C51 C50 H50A 109.3 . .
N11 C50 H50A 109.3 . .
C51 C50 H50B 109.3 . .
N11 C50 H50B 109.3 . .
H50A C50 H50B 108.0 . .
C52 C51 C50 120.2(6) . .
C52 C51 H51A 107.3 . .
C50 C51 H51A 107.3 . .
C52 C51 H51B 107.3 . .
C50 C51 H51B 107.3 . .
H51A C51 H51B 106.9 . .
C51 C52 N5 116.6(5) . 7
C51 C52 H52A 108.1 . .
N5 C52 H52A 108.1 7 .
C51 C52 H52B 108.1 . .
N5 C52 H52B 108.1 7 .
H52A C52 H52B 107.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.222(5) .
O2 C9 1.222(5) .
O3 C17 1.234(5) .
O4 C20 1.411(7) .
O4 C21 1.570(9) .
O5 C22 1.236(6) .
O6 C24 1.224(5) .
O7 C32 1.227(5) .
O8 C40 1.223(6) .
O9 C43 1.425(6) .
O9 C44 1.441(7) .
O10 C45 1.222(5) .
N1 C1 1.357(5) .
N1 C46 1.443(5) .
N1 C47 1.469(5) .
N2 C9 1.356(5) .
N2 C3 1.442(4) .
N2 C2 1.452(5) .
N3 C17 1.341(6) .
N3 C11 1.431(4) .
N3 C10 1.462(5) .
N4 C22 1.343(6) .
N4 C18 1.442(6) .
N4 C19 1.486(7) .
N5 C24 1.339(6) .
N5 C23 1.460(6) .
N5 C52 1.460(6) 7
N6 C32 1.352(5) .
N6 C26 1.449(6) .
N6 C25 1.464(5) .
N7 C40 1.344(6) .
N7 C34 1.409(5) .
N7 C33 1.492(6) .
N8 C45 1.350(6) .
N8 C41 1.453(6) .
N8 C42 1.470(6) .
N9 C48 1.344(6) .
N9 N10 1.364(5) .
N10 N11 1.315(6) .
N11 C49 1.323(6) .
N11 C50 1.510(7) .
C1 C2 1.524(6) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.3900 .
C3 C8 1.3900 .
C4 C5 1.3900 .
C4 H4 0.9500 .
C5 C6 1.3900 .
C5 H5 0.9500 .
C6 C7 1.3900 .
C6 H6 0.9500 .
C7 C8 1.3900 .
C7 H7 0.9500 .
C8 H8 0.9500 .
C9 C10 1.542(6) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.3900 .
C11 C16 1.3900 .
C12 C13 1.3900 .
C12 H12 0.9500 .
C13 C14 1.3900 .
C13 H13 0.9500 .
C14 C15 1.3900 .
C14 H14 0.9500 .
C15 C16 1.3900 .
C15 H15 0.9500 .
C16 H16 0.9500 .
C17 C18 1.531(6) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.440(7) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C23 1.528(7) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.518(6) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C31' 1.376(9) .
C26 C27 1.382(8) .
C26 C31 1.385(8) .
C26 C27' 1.399(9) .
C29 C30 1.354(8) .
C29 C28 1.369(8) .
C29 C28' 1.399(9) .
C29 C30' 1.421(9) .
C29 H29 0.9500 .
C27 C28 1.395(8) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C30 C31 1.398(9) .
C30 H30 0.9500 .
C31 H31 0.9500 .
C27' C28' 1.401(9) .
C27' H27' 0.9500 .
C28' H28' 0.9500 .
C30' C31' 1.403(10) .
C30' H30' 0.9500 .
C31' H31' 0.9500 .
C32 C33 1.521(6) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.3900 .
C34 C39 1.3900 .
C35 C36 1.3900 .
C35 H35 0.9500 .
C36 C37 1.3900 .
C36 H36 0.9500 .
C37 C38 1.3900 .
C37 H37 0.9500 .
C38 C39 1.3900 .
C38 H38 0.9500 .
C39 H39 0.9500 .
C40 C41 1.513(7) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 C43 1.511(6) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 C46 1.527(6) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 C48 1.478(6) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 C49 1.359(7) .
C49 H49 0.9500 .
C50 C51 1.464(7) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 C52 1.435(7) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 N5 1.460(6) 7
C52 H52A 0.9900 .
C52 H52B 0.9900 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.750 0.251 0.500 405 102 ' '
2 0.750 0.249 0.000 405 102 ' '
3 0.250 0.230 0.000 49 13 ' '
4 0.250 0.269 0.500 49 13 ' '
5 0.250 0.751 0.000 405 102 ' '
6 0.250 0.749 0.500 405 102 ' '
7 0.750 0.730 0.500 49 13 ' '
8 0.750 0.769 0.000 49 13 ' '
