#------------------------------------------------------------------------------
#$Date: 2019-01-11 01:47:42 +0200 (Fri, 11 Jan 2019) $
#$Revision: 212913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/04/1550417.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_1550417
loop_
_publ_author_name
'Zuo, Wei'
'Jia, Chuandong'
'Zhang, Huizheng'
'Zhao, Yanxia'
'Yang, Xiao-Juan'
'Wu, Biao'
_publ_section_title
;
 Selective recognition of choline phosphate by tripodal hexa-urea
 receptors with dual binding sites: crystal and solution evidence
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C8SC04338H
_journal_year                    2019
_chemical_formula_sum            'C142 H157 N32 O20 P2'
_chemical_formula_weight         2693.93
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-08-01 deposited with the CCDC.
2018-12-27 downloaded from the CCDC.
;
_cell_angle_alpha                98.9391(19)
_cell_angle_beta                 95.3315(18)
_cell_angle_gamma                117.1536(18)
_cell_formula_units_Z            1
_cell_length_a                   15.948(2)
_cell_length_b                   16.487(2)
_cell_length_c                   16.568(2)
_cell_measurement_reflns_used    7699
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      24.95
_cell_measurement_theta_min      2.50
_cell_volume                     3762.0(8)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 'fine-focus sealed tube'
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0652
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24057
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.461
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1423
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   0.7452
_exptl_transmission_factor_min   0.5609
_platon_squeeze_details          ' '
_refine_diff_density_max         1.435
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     877
_refine_ls_number_reflns         12835
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0792
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0200P)²+9.2368P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1707
_refine_ls_wR_factor_ref         0.1811
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9215
_reflns_number_total             12835
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8sc04338h2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        3761.9(9)
_cod_database_code               1550417
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.975
_shelx_estimated_absorpt_t_max   0.980
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C11 C 0.3750(2) 0.3936(2) 0.32052(17) 0.0593(10) Uani 1 1 d G . . . .
C20 C 0.3932(2) 0.36481(19) 0.3916(2) 0.0593(10) Uani 1 1 d G . . . .
C15 C 0.3863(2) 0.4069(3) 0.46838(17) 0.0848(15) Uani 1 1 d G . . . .
C14 C 0.3612(3) 0.4777(2) 0.4740(2) 0.098(3) Uani 1 1 d G . . . .
H14 H 0.3564 0.5064 0.5265 0.118 Uiso 1 1 calc R U . . .
C13 C 0.3429(3) 0.5064(2) 0.4029(3) 0.128(4) Uani 1 1 d G . . . .
H13 H 0.3258 0.5548 0.4068 0.154 Uiso 1 1 calc R U . . .
C12 C 0.3498(3) 0.4644(2) 0.3262(2) 0.094(2) Uani 1 1 d G . . . .
H12 H 0.3374 0.4840 0.2776 0.112 Uiso 1 1 calc R U . . .
C1 C 0.3812(2) -0.1043(2) 0.1208(2) 0.0264(7) Uani 1 1 d . . . . .
H1A H 0.3254 -0.1013 0.1398 0.032 Uiso 1 1 calc R U . . .
H1B H 0.3669 -0.1706 0.1094 0.032 Uiso 1 1 calc R U . . .
C2 C 0.3958(2) -0.0691(2) 0.0419(2) 0.0280(7) Uani 1 1 d . . . . .
H2A H 0.4589 -0.0594 0.0298 0.034 Uiso 1 1 calc R U . . .
H2B H 0.3458 -0.1174 -0.0046 0.034 Uiso 1 1 calc R U . . .
C3 C 0.3077(2) 0.0147(2) 0.01966(19) 0.0236(7) Uani 1 1 d . . . . .
C4 C 0.2270(2) 0.1084(2) 0.0029(2) 0.0368(9) Uani 1 1 d . . . . .
C5 C 0.1524(3) 0.0452(3) -0.0622(3) 0.0452(10) Uani 1 1 d . . . . .
H8' H 0.1579 -0.0039 -0.0955 0.054 Uiso 1 1 calc R U . . .
C6 C 0.0705(3) 0.0538(3) -0.0782(3) 0.0587(13) Uani 1 1 d . . . . .
H7' H 0.0192 0.0099 -0.1219 0.070 Uiso 1 1 calc R U . . .
C7 C 0.0633(3) 0.1260(3) -0.0310(4) 0.0656(14) Uani 1 1 d . . . . .
H6' H 0.0065 0.1310 -0.0417 0.079 Uiso 1 1 calc R U . . .
C8 C 0.1376(3) 0.1909(3) 0.0314(3) 0.0590(13) Uani 1 1 d . . . . .
H5' H 0.1326 0.2417 0.0620 0.071 Uiso 1 1 calc R U . . .
C9 C 0.2203(3) 0.1828(3) 0.0503(3) 0.0433(10) Uani 1 1 d . . . . .
C10 C 0.2903(3) 0.2937(3) 0.1865(3) 0.0499(11) Uani 1 1 d . . . . .
C16 C 0.3992(3) 0.3764(5) 0.5371(3) 0.0848(15) Uani 1 1 d . . . . .
H16 H 0.3929 0.4057 0.5886 0.102 Uiso 1 1 calc R U . . .
C17 C 0.4209(5) 0.3051(6) 0.5354(4) 0.109(3) Uani 1 1 d . . . . .
H17 H 0.4283 0.2841 0.5845 0.130 Uiso 1 1 calc R U . . .
C18 C 0.4323(4) 0.2630(5) 0.4580(3) 0.0883(19) Uani 1 1 d . . . . .
H18 H 0.4503 0.2153 0.4559 0.106 Uiso 1 1 calc R U . . .
C19 C 0.4179(3) 0.2901(4) 0.3890(3) 0.0600(13) Uani 1 1 d . . . . .
H19 H 0.4238 0.2604 0.3376 0.072 Uiso 1 1 calc R U . . .
C21 C 0.5396(2) -0.0785(3) 0.1762(2) 0.0365(8) Uani 1 1 d . . . . .
H21A H 0.5368 -0.0990 0.1161 0.044 Uiso 1 1 calc R U . . .
H21B H 0.5259 -0.1323 0.2021 0.044 Uiso 1 1 calc R U . . .
C22 C 0.6402(2) 0.0007(3) 0.2153(3) 0.0418(9) Uani 1 1 d . . . . .
H22A H 0.6456 0.0172 0.2763 0.050 Uiso 1 1 calc R U . . .
H22B H 0.6882 -0.0200 0.2041 0.050 Uiso 1 1 calc R U . . .
C23 C 0.7501(2) 0.1504(2) 0.1856(2) 0.0297(7) Uani 1 1 d . . . . .
C24 C 0.8427(2) 0.3124(2) 0.1786(2) 0.0273(7) Uani 1 1 d . . . . .
C25 C 0.8572(2) 0.3839(3) 0.2439(2) 0.0367(9) Uani 1 1 d . . . . .
H25 H 0.8085 0.3743 0.2760 0.044 Uiso 1 1 calc R U . . .
C26 C 0.9405(3) 0.4684(3) 0.2636(2) 0.0385(9) Uani 1 1 d . . . . .
H26 H 0.9479 0.5174 0.3072 0.046 Uiso 1 1 calc R U . . .
C27 C 1.0129(2) 0.4810(2) 0.2195(2) 0.0326(8) Uani 1 1 d . . . . .
H27 H 1.0717 0.5379 0.2341 0.039 Uiso 1 1 calc R U . . .
C28 C 0.9999(2) 0.4109(2) 0.1539(2) 0.0295(7) Uani 1 1 d . . . . .
H28 H 1.0504 0.4202 0.1241 0.035 Uiso 1 1 calc R U . . .
C29 C 0.9141(2) 0.3269(2) 0.13062(19) 0.0245(7) Uani 1 1 d . . . . .
C30 C 0.9243(2) 0.2735(2) -0.01331(19) 0.0250(7) Uani 1 1 d . . . . .
C31 C 0.8851(2) 0.1902(2) -0.1609(2) 0.0281(7) Uani 1 1 d . . . . .
C32 C 0.9077(3) 0.2657(3) -0.1958(2) 0.0483(10) Uani 1 1 d . . . . .
H32 H 0.9257 0.3251 -0.1616 0.058 Uiso 1 1 calc R U . . .
C33 C 0.9045(5) 0.2560(3) -0.2817(3) 0.0762(17) Uani 1 1 d . . . . .
H33 H 0.9221 0.3094 -0.3048 0.091 Uiso 1 1 calc R U . . .
C34 C 0.8763(4) 0.1710(3) -0.3328(3) 0.0738(17) Uani 1 1 d . . . . .
H34 H 0.8722 0.1653 -0.3912 0.089 Uiso 1 1 calc R U . . .
C35 C 0.8532(3) 0.0913(3) -0.2986(2) 0.0441(10) Uani 1 1 d . . . . .
C36 C 0.8241(3) 0.0022(3) -0.3504(2) 0.0480(10) Uani 1 1 d . . . . .
H36 H 0.8209 -0.0039 -0.4088 0.058 Uiso 1 1 calc R U . . .
C37 C 0.8009(3) -0.0738(3) -0.3180(2) 0.0440(9) Uani 1 1 d . . . . .
H37 H 0.7801 -0.1332 -0.3534 0.053 Uiso 1 1 calc R U . . .
C38 C 0.8077(3) -0.0648(3) -0.2318(2) 0.0383(9) Uani 1 1 d . . . . .
H38 H 0.7928 -0.1182 -0.2091 0.046 Uiso 1 1 calc R U . . .
C39 C 0.8352(2) 0.0194(2) -0.1799(2) 0.0299(7) Uani 1 1 d . . . . .
H39 H 0.8391 0.0238 -0.1217 0.036 Uiso 1 1 calc R U . . .
C40 C 0.8581(2) 0.1005(2) -0.2120(2) 0.0278(7) Uani 1 1 d . . . . .
C41 C 0.4404(3) -0.0505(2) 0.2696(2) 0.0362(8) Uani 1 1 d . . . . .
H41A H 0.4960 -0.0387 0.3108 0.043 Uiso 1 1 calc R U . . .
H41B H 0.3871 -0.1130 0.2691 0.043 Uiso 1 1 calc R U . . .
C42 C 0.4102(3) 0.0233(3) 0.2949(2) 0.0373(8) Uani 1 1 d . . . . .
H42A H 0.3537 0.0105 0.2541 0.045 Uiso 1 1 calc R U . . .
H42B H 0.3910 0.0196 0.3499 0.045 Uiso 1 1 calc R U . . .
C43 C 0.5592(3) 0.1602(2) 0.3654(2) 0.0345(8) Uani 1 1 d . . . . .
C44 C 0.7192(3) 0.2992(3) 0.4126(2) 0.0399(9) Uani 1 1 d . . . . .
C45 C 0.7625(3) 0.2600(4) 0.4568(3) 0.0550(11) Uani 1 1 d . . . . .
H45 H 0.7350 0.1940 0.4479 0.066 Uiso 1 1 calc R U . . .
C46 C 0.8476(4) 0.3181(5) 0.5152(3) 0.0736(16) Uani 1 1 d . . . . .
H46 H 0.8774 0.2914 0.5464 0.088 Uiso 1 1 calc R U . . .
C47 C 0.8873(4) 0.4132(5) 0.5271(3) 0.0770(17) Uani 1 1 d . . . . .
H47 H 0.9442 0.4520 0.5674 0.092 Uiso 1 1 calc R U . . .
C48 C 0.8470(3) 0.4529(4) 0.4824(3) 0.0611(13) Uani 1 1 d . . . . .
H48 H 0.8763 0.5191 0.4913 0.073 Uiso 1 1 calc R U . . .
C49 C 0.7620(3) 0.3971(3) 0.4230(2) 0.0411(9) Uani 1 1 d . . . . .
C50 C 0.7649(3) 0.5231(3) 0.3593(3) 0.0489(11) Uani 1 1 d . . . . .
C51 C 0.7416(4) 0.6115(3) 0.2603(3) 0.0636(14) Uani 1 1 d . . . . .
C52 C 0.8365(5) 0.6790(4) 0.2728(4) 0.094(2) Uani 1 1 d . . . . .
H52 H 0.8832 0.6755 0.3099 0.113 Uiso 1 1 calc R U . . .
C53 C 0.8652(6) 0.7531(5) 0.2312(6) 0.118(2) Uani 1 1 d . . . . .
H53 H 0.9313 0.7958 0.2361 0.142 Uiso 1 1 calc R U . . .
C54 C 0.7988(6) 0.7627(5) 0.1850(6) 0.118(2) Uani 1 1 d . . . . .
H54 H 0.8166 0.8070 0.1508 0.142 Uiso 1 1 calc R U . A 1
C55 C 0.7055(3) 0.7082(5) 0.1877(6) 0.068(2) Uani 0.528(5) 1 d G . P B 1
C56 C 0.6379(4) 0.7301(4) 0.1527(4) 0.068(2) Uani 0.528(5) 1 d G . P B 1
H56 H 0.6579 0.7834 0.1291 0.082 Uiso 0.528(5) 1 calc R U P B 1
C57 C 0.5411(4) 0.6740(5) 0.1523(6) 0.114(4) Uani 0.528(5) 1 d G . P B 1
H57 H 0.4949 0.6890 0.1283 0.136 Uiso 0.528(5) 1 calc R U P B 1
C58 C 0.5118(3) 0.5960(5) 0.1868(5) 0.114(4) Uani 0.528(5) 1 d G . P B 1
H58 H 0.4456 0.5576 0.1866 0.136 Uiso 0.528(5) 1 calc R U P B 1
C59 C 0.5793(4) 0.5740(4) 0.2219(5) 0.059(2) Uani 0.528(5) 1 d G . P B 1
H59 H 0.5594 0.5206 0.2453 0.071 Uiso 0.528(5) 1 calc R U P B 1
C60 C 0.6764(5) 0.6306(5) 0.2224(5) 0.074(3) Uani 0.528(5) 1 d G . P B 1
C55' C 0.6846(10) 0.6640(9) 0.1269(8) 0.077(4) Uani 0.472(5) 1 d . . P B 2
C57' C 0.5372(10) 0.5661(11) 0.0185(10) 0.096(4) Uani 0.472(5) 1 d . . P B 2
C56' C 0.6188(10) 0.6476(11) 0.0562(10) 0.096(4) Uani 0.472(5) 1 d . . P B 2
H56' H 0.6324 0.6993 0.0312 0.115 Uiso 0.472(5) 1 calc R U P B 2
C58' C 0.5186(6) 0.5069(7) 0.0736(6) 0.109(6) Uani 0.472(5) 1 d G . P B 2
C59' C 0.5742(6) 0.5110(5) 0.1493(5) 0.090(4) Uani 0.472(5) 1 d G . P B 2
H59' H 0.5542 0.4576 0.1728 0.109 Uiso 0.472(5) 1 calc R U P B 2
C60' C 0.6616(4) 0.5978(5) 0.1901(5) 0.090(4) Uani 0.472(5) 1 d G . P B 2
C61 C 0.6563(3) 0.3225(3) 0.0344(2) 0.0437(10) Uani 1 1 d . . . . .
H61A H 0.5950 0.2665 0.0065 0.052 Uiso 1 1 calc R U . . .
H61B H 0.7081 0.3053 0.0321 0.052 Uiso 1 1 calc R U . . .
C62 C 0.6746(3) 0.3984(3) -0.0110(2) 0.0440(10) Uani 1 1 d . . . . .
H62A H 0.6327 0.4258 0.0035 0.053 Uiso 1 1 calc R U . . .
H62B H 0.6554 0.3701 -0.0714 0.053 Uiso 1 1 calc R U . . .
C63 C 0.8129(4) 0.5243(3) 0.0962(3) 0.0764(18) Uani 1 1 d . . . . .
H63A H 0.8099 0.4785 0.1287 0.115 Uiso 1 1 calc R U . . .
H63B H 0.7727 0.5514 0.1148 0.115 Uiso 1 1 calc R U . . .
H63C H 0.8793 0.5740 0.1042 0.115 Uiso 1 1 calc R U . . .
C64 C 0.7796(3) 0.5463(3) -0.0442(3) 0.0587(13) Uani 1 1 d . . . . .
H64A H 0.8456 0.5969 -0.0363 0.088 Uiso 1 1 calc R U . . .
H64B H 0.7384 0.5721 -0.0256 0.088 Uiso 1 1 calc R U . . .
H64C H 0.7565 0.5151 -0.1032 0.088 Uiso 1 1 calc R U . . .
C65 C 0.8414(2) 0.4405(3) -0.0224(3) 0.0411(9) Uani 1 1 d . . . . .
H65A H 0.8438 0.3980 0.0119 0.062 Uiso 1 1 calc R U . . .
H65B H 0.9060 0.4928 -0.0169 0.062 Uiso 1 1 calc R U . . .
H65C H 0.8171 0.4067 -0.0807 0.062 Uiso 1 1 calc R U . . .
C66 C -0.0298(4) 0.2251(5) 0.3977(3) 0.0823(18) Uani 1 1 d . . . . .
H66A H -0.0125 0.2808 0.4409 0.124 Uiso 1 1 calc R U . . .
H66B H -0.0390 0.1728 0.4237 0.124 Uiso 1 1 calc R U . . .
H66C H -0.0895 0.2088 0.3607 0.124 Uiso 1 1 calc R U . . .
C67 C 0.0236(3) 0.1605(3) 0.2827(3) 0.0586(12) Uani 1 1 d . . . . .
H67A H -0.0373 0.1424 0.2467 0.088 Uiso 1 1 calc R U . . .
H67B H 0.0172 0.1090 0.3087 0.088 Uiso 1 1 calc R U . . .
H67C H 0.0743 0.1748 0.2495 0.088 Uiso 1 1 calc R U . . .
C68 C 0.1390(3) 0.2699(3) 0.4052(3) 0.0548(11) Uani 1 1 d . . . . .
H68A H 0.1913 0.2853 0.3738 0.082 Uiso 1 1 calc R U . . .
H68B H 0.1307 0.2170 0.4298 0.082 Uiso 1 1 calc R U . . .
H68C H 0.1545 0.3242 0.4495 0.082 Uiso 1 1 calc R U . . .
C69 C 0.0609(4) 0.3225(4) 0.3092(3) 0.0658(13) Uani 1 1 d . . . . .
H69A H 0.1121 0.3358 0.2766 0.099 Uiso 1 1 calc R U . . .
H69B H 0.0778 0.3782 0.3523 0.099 Uiso 1 1 calc R U . . .
H69C H 0.0007 0.3053 0.2724 0.099 Uiso 1 1 calc R U . . .
C70 C 0.3629(5) 0.7459(4) 0.3777(3) 0.094(2) Uani 1 1 d . . . . .
H70A H 0.3370 0.7075 0.4180 0.141 Uiso 1 1 calc R U . . .
H70B H 0.3445 0.7953 0.3829 0.141 Uiso 1 1 calc R U . . .
H70C H 0.4330 0.7742 0.3885 0.141 Uiso 1 1 calc R U . . .
C71 C 0.3248(4) 0.6874(4) 0.2938(3) 0.0727(15) Uani 1 1 d . . . . .
N1 N 0.46620(18) -0.04918(19) 0.18679(17) 0.0272(6) Uani 1 1 d . . . . .
N2 N 0.39190(18) 0.01801(18) 0.04604(16) 0.0257(6) Uani 1 1 d . . . . .
H2 H 0.4440 0.0721 0.0655 0.031 Uiso 1 1 calc R U . . .
N3 N 0.31022(18) 0.09865(19) 0.02154(18) 0.0303(6) Uani 1 1 d . . . . .
H3 H 0.3664 0.1495 0.0350 0.036 Uiso 1 1 calc R U . . .
N4 N 0.2980(2) 0.2484(2) 0.1143(2) 0.0427(8) Uani 1 1 d . . . . .
H4 H 0.3561 0.2608 0.1066 0.051 Uiso 1 1 calc R U . . .
N5 N 0.3753(2) 0.3478(2) 0.2413(2) 0.0520(9) Uani 1 1 d . . . . .
H5 H 0.4295 0.3539 0.2273 0.062 Uiso 1 1 calc R U . . .
N6 N 0.65924(19) 0.0816(2) 0.18112(18) 0.0324(7) Uani 1 1 d . . . . .
H6 H 0.6108 0.0864 0.1568 0.039 Uiso 1 1 calc R U . . .
N7 N 0.75479(18) 0.22687(19) 0.15894(16) 0.0270(6) Uani 1 1 d . . . . .
H7 H 0.7036 0.2231 0.1297 0.032 Uiso 1 1 calc R U . . .
N8 N 0.89655(19) 0.25690(18) 0.06144(16) 0.0270(6) Uani 1 1 d . . . . .
H8 H 0.8657 0.1984 0.0659 0.032 Uiso 1 1 calc R U . . .
N9 N 0.88102(18) 0.19476(18) -0.07581(16) 0.0248(6) Uani 1 1 d . . . . .
H9 H 0.8471 0.1415 -0.0615 0.030 Uiso 1 1 calc R U . . .
N10 N 0.4862(2) 0.1164(2) 0.29905(17) 0.0328(7) Uani 1 1 d . . . . .
H10 H 0.4851 0.1448 0.2584 0.039 Uiso 1 1 calc R U . . .
N11 N 0.6333(2) 0.2420(2) 0.35404(18) 0.0366(7) Uani 1 1 d . . . . .
H11 H 0.6264 0.2596 0.3074 0.044 Uiso 1 1 calc R U . . .
N12 N 0.7208(2) 0.4341(2) 0.37237(19) 0.0379(7) Uani 1 1 d . . . . .
H12A H 0.6612 0.3971 0.3463 0.045 Uiso 1 1 calc R U . . .
N13 N 0.7119(3) 0.5325(2) 0.2947(2) 0.0503(9) Uani 1 1 d . . . . .
H13A H 0.6546 0.4850 0.2732 0.060 Uiso 1 1 calc R U . . .
N14 N 0.7770(2) 0.4768(2) 0.00559(18) 0.0360(7) Uani 1 1 d . . . . .
N15 N 0.0488(2) 0.2446(3) 0.3485(2) 0.0481(9) Uani 1 1 d . . . . .
N16 N 0.2953(5) 0.6420(4) 0.2277(3) 0.1025(18) Uani 1 1 d . . . . .
O1 O 0.23249(15) -0.06067(15) -0.00471(14) 0.0276(5) Uani 1 1 d . . . . .
O2 O 0.2141(2) 0.2872(2) 0.2030(2) 0.0712(10) Uani 1 1 d . . . . .
O3 O 0.82206(16) 0.14464(18) 0.20972(16) 0.0394(6) Uani 1 1 d . . . . .
O4 O 0.98135(17) 0.35076(16) -0.02172(14) 0.0358(6) Uani 1 1 d . . . . .
O5 O 0.5592(2) 0.13226(19) 0.42954(15) 0.0450(7) Uani 1 1 d . . . . .
O6 O 0.8413(2) 0.5868(2) 0.4004(2) 0.0716(10) Uani 1 1 d . . . . .
O7 O 0.55727(16) 0.19397(17) 0.15601(15) 0.0354(6) Uani 1 1 d . . . . .
O8 O 0.56373(17) 0.34014(18) 0.23546(15) 0.0397(6) Uani 1 1 d . . . . .
O9 O 0.47274(16) 0.26841(17) 0.08844(15) 0.0387(6) Uani 1 1 d . . . . .
O10 O 0.65157(17) 0.34976(18) 0.11953(15) 0.0435(7) Uani 1 1 d . . . . .
P1 P 0.55398(6) 0.28366(7) 0.15170(6) 0.0320(2) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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 C11 C12 120.0 . .
C20 C11 N5 121.0(3) . .
C12 C11 N5 118.9(3) . .
C15 C20 C11 120.0 . .
C15 C20 C19 117.7(3) . .
C11 C20 C19 122.3(3) . .
C16 C15 C20 120.5(3) . .
C16 C15 C14 119.4(3) . .
C20 C15 C14 120.0 . .
C13 C14 C15 120.0 . .
C13 C14 H14 120.0 . .
C15 C14 H14 120.0 . .
C14 C13 C12 120.0 . .
C14 C13 H13 120.0 . .
C12 C13 H13 120.0 . .
C13 C12 C11 120.0 . .
C13 C12 H12 120.0 . .
C11 C12 H12 120.0 . .
N1 C1 C2 111.6(3) . .
N1 C1 H1A 109.3 . .
C2 C1 H1A 109.3 . .
N1 C1 H1B 109.3 . .
C2 C1 H1B 109.3 . .
H1A C1 H1B 108.0 . .
N2 C2 C1 113.4(3) . .
N2 C2 H2A 108.9 . .
C1 C2 H2A 108.9 . .
N2 C2 H2B 108.9 . .
C1 C2 H2B 108.9 . .
H2A C2 H2B 107.7 . .
O1 C3 N2 121.7(3) . .
O1 C3 N3 122.2(3) . .
N2 C3 N3 116.1(3) . .
C5 C4 C9 119.8(3) . .
C5 C4 N3 120.7(3) . .
C9 C4 N3 119.5(3) . .
C6 C5 C4 120.1(4) . .
C6 C5 H8' 119.9 . .
C4 C5 H8' 119.9 . .
C7 C6 C5 120.0(4) . .
C7 C6 H7' 120.0 . .
C5 C6 H7' 120.0 . .
C8 C7 C6 120.7(4) . .
C8 C7 H6' 119.7 . .
C6 C7 H6' 119.7 . .
C7 C8 C9 120.7(4) . .
C7 C8 H5' 119.7 . .
C9 C8 H5' 119.7 . .
C8 C9 C4 118.7(4) . .
C8 C9 N4 122.1(4) . .
C4 C9 N4 119.2(3) . .
O2 C10 N4 124.0(4) . .
O2 C10 N5 121.8(4) . .
N4 C10 N5 114.2(3) . .
C15 C16 C17 122.4(5) . .
C15 C16 H16 118.8 . .
C17 C16 H16 118.8 . .
C16 C17 C18 118.4(6) . .
C16 C17 H17 120.8 . .
C18 C17 H17 120.8 . .
C19 C18 C17 120.5(6) . .
C19 C18 H18 119.8 . .
C17 C18 H18 119.8 . .
C18 C19 C20 120.4(4) . .
C18 C19 H19 119.8 . .
C20 C19 H19 119.8 . .
N1 C21 C22 111.7(3) . .
N1 C21 H21A 109.3 . .
C22 C21 H21A 109.3 . .
N1 C21 H21B 109.3 . .
C22 C21 H21B 109.3 . .
H21A C21 H21B 107.9 . .
N6 C22 C21 109.8(3) . .
N6 C22 H22A 109.7 . .
C21 C22 H22A 109.7 . .
N6 C22 H22B 109.7 . .
C21 C22 H22B 109.7 . .
H22A C22 H22B 108.2 . .
O3 C23 N6 123.5(3) . .
O3 C23 N7 122.5(3) . .
N6 C23 N7 113.9(3) . .
C25 C24 C29 119.1(3) . .
C25 C24 N7 120.2(3) . .
C29 C24 N7 120.7(3) . .
C26 C25 C24 121.8(3) . .
C26 C25 H25 119.1 . .
C24 C25 H25 119.1 . .
C27 C26 C25 119.2(3) . .
C27 C26 H26 120.4 . .
C25 C26 H26 120.4 . .
C26 C27 C28 120.0(3) . .
C26 C27 H27 120.0 . .
C28 C27 H27 120.0 . .
C27 C28 C29 121.3(3) . .
C27 C28 H28 119.3 . .
C29 C28 H28 119.3 . .
C28 C29 N8 122.7(3) . .
C28 C29 C24 118.4(3) . .
N8 C29 C24 118.9(3) . .
O4 C30 N9 124.4(3) . .
O4 C30 N8 122.9(3) . .
N9 C30 N8 112.7(3) . .
C32 C31 N9 122.5(3) . .
C32 C31 C40 120.2(3) . .
N9 C31 C40 117.2(3) . .
C31 C32 C33 120.3(4) . .
C31 C32 H32 119.8 . .
C33 C32 H32 119.8 . .
C34 C33 C32 121.3(4) . .
C34 C33 H33 119.4 . .
C32 C33 H33 119.4 . .
C33 C34 C35 119.9(4) . .
C33 C34 H34 120.1 . .
C35 C34 H34 120.1 . .
C40 C35 C34 119.4(3) . .
C40 C35 C36 119.6(3) . .
C34 C35 C36 120.9(4) . .
C37 C36 C35 120.9(4) . .
C37 C36 H36 119.5 . .
C35 C36 H36 119.5 . .
C36 C37 C38 119.7(3) . .
C36 C37 H37 120.1 . .
C38 C37 H37 120.1 . .
C39 C38 C37 121.2(3) . .
C39 C38 H38 119.4 . .
C37 C38 H38 119.4 . .
C38 C39 C40 120.6(3) . .
C38 C39 H39 119.7 . .
C40 C39 H39 119.7 . .
C35 C40 C39 117.9(3) . .
C35 C40 C31 118.9(3) . .
C39 C40 C31 123.2(3) . .
N1 C41 C42 110.7(3) . .
N1 C41 H41A 109.5 . .
C42 C41 H41A 109.5 . .
N1 C41 H41B 109.5 . .
C42 C41 H41B 109.5 . .
H41A C41 H41B 108.1 . .
N10 C42 C41 112.0(3) . .
N10 C42 H42A 109.2 . .
C41 C42 H42A 109.2 . .
N10 C42 H42B 109.2 . .
C41 C42 H42B 109.2 . .
H42A C42 H42B 107.9 . .
O5 C43 N10 124.0(3) . .
O5 C43 N11 123.2(3) . .
N10 C43 N11 112.8(3) . .
C45 C44 C49 120.2(4) . .
C45 C44 N11 120.6(4) . .
C49 C44 N11 119.1(3) . .
C44 C45 C46 119.8(5) . .
C44 C45 H45 120.1 . .
C46 C45 H45 120.1 . .
C47 C46 C45 119.8(5) . .
C47 C46 H46 120.1 . .
C45 C46 H46 120.1 . .
C48 C47 C46 121.2(5) . .
C48 C47 H47 119.4 . .
C46 C47 H47 119.4 . .
C47 C48 C49 120.7(5) . .
C47 C48 H48 119.7 . .
C49 C48 H48 119.7 . .
N12 C49 C48 122.9(4) . .
N12 C49 C44 118.8(3) . .
C48 C49 C44 118.3(4) . .
O6 C50 N12 124.7(5) . .
O6 C50 N13 124.1(4) . .
N12 C50 N13 111.3(4) . .
C60 C51 C52 116.7(5) . .
C60 C51 N13 120.4(5) . .
C52 C51 N13 122.4(6) . .
C52 C51 C60' 124.7(5) . .
N13 C51 C60' 110.8(5) . .
C51 C52 C53 120.9(7) . .
C51 C52 H52 119.5 . .
C53 C52 H52 119.5 . .
C54 C53 C52 119.5(8) . .
C54 C53 H53 120.3 . .
C52 C53 H53 120.3 . .
C53 C54 C55 118.6(7) . .
C53 C54 C55' 123.7(7) . .
C53 C54 H54 120.7 . .
C55 C54 H54 120.7 . .
C54 C55 C56 118.5(6) . .
C54 C55 C60 121.4(7) . .
C56 C55 C60 120.1(4) . .
C55 C56 C57 120.0 . .
C55 C56 H56 120.0 . .
C57 C56 H56 120.0 . .
C58 C57 C56 120.0 . .
C58 C57 H57 120.0 . .
C56 C57 H57 120.0 . .
C59 C58 C57 120.0 . .
C59 C58 H58 120.0 . .
C57 C58 H58 120.0 . .
C58 C59 C60 119.8(4) . .
C58 C59 H59 120.1 . .
C60 C59 H59 120.1 . .
C51 C60 C59 119.3(6) . .
C51 C60 C55 120.5(6) . .
C59 C60 C55 120.1(6) . .
C56' C55' C60' 123.2(11) . .
C56' C55' C54 135.8(10) . .
C60' C55' C54 100.0(8) . .
C56' C57' C58' 106.9(13) . .
C56' C57' C58' 141.9(14) . 2_665
C58' C57' C58' 103.6(12) . 2_665
C56' C57' C57' 154.3(12) . 2_665
C58' C57' C57' 58.2(7) . 2_665
C58' C57' C57' 45.3(11) 2_665 2_665
C57' C56' C55' 128.0(11) . .
C57' C56' H56' 116.0 . .
C55' C56' H56' 116.0 . .
C57' C58' C59' 132.7(9) . .
C57' C58' C57' 76.4(11) . 2_665
C59' C58' C57' 138.3(8) . 2_665
C58' C59' C60' 119.9 . .
C58' C59' H59' 120.1 . .
C60' C59' H59' 120.1 . .
C59' C60' C51 127.8(5) . .
C59' C60' C55' 106.7(6) . .
C51 C60' C55' 120.8(7) . .
O10 C61 C62 112.1(3) . .
O10 C61 H61A 109.2 . .
C62 C61 H61A 109.2 . .
O10 C61 H61B 109.2 . .
C62 C61 H61B 109.2 . .
H61A C61 H61B 107.9 . .
C61 C62 N14 116.0(3) . .
C61 C62 H62A 108.3 . .
N14 C62 H62A 108.3 . .
C61 C62 H62B 108.3 . .
N14 C62 H62B 108.3 . .
H62A C62 H62B 107.4 . .
N14 C63 H63A 109.5 . .
N14 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
N14 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
N14 C64 H64A 109.5 . .
N14 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
N14 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
N14 C65 H65A 109.5 . .
N14 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
N14 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
N15 C66 H66A 109.5 . .
N15 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
N15 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
N15 C67 H67A 109.5 . .
N15 C67 H67B 109.5 . .
H67A C67 H67B 109.5 . .
N15 C67 H67C 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
N15 C68 H68A 109.5 . .
N15 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
N15 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
N15 C69 H69A 109.5 . .
N15 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
N15 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C71 C70 H70A 109.5 . .
C71 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
C71 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
N16 C71 C70 179.4(8) . .
C1 N1 C41 111.4(3) . .
C1 N1 C21 111.2(3) . .
C41 N1 C21 113.0(3) . .
C3 N2 C2 119.2(3) . .
C3 N2 H2 120.4 . .
C2 N2 H2 120.4 . .
C3 N3 C4 123.5(3) . .
C3 N3 H3 118.3 . .
C4 N3 H3 118.3 . .
C10 N4 C9 125.4(3) . .
C10 N4 H4 117.3 . .
C9 N4 H4 117.3 . .
C10 N5 C11 119.1(3) . .
C10 N5 H5 120.5 . .
C11 N5 H5 120.5 . .
C23 N6 C22 121.6(3) . .
C23 N6 H6 119.2 . .
C22 N6 H6 119.2 . .
C23 N7 C24 119.8(3) . .
C23 N7 H7 120.1 . .
C24 N7 H7 120.1 . .
C30 N8 C29 124.3(3) . .
C30 N8 H8 117.8 . .
C29 N8 H8 117.8 . .
C30 N9 C31 126.6(3) . .
C30 N9 H9 116.7 . .
C31 N9 H9 116.7 . .
C43 N10 C42 120.1(3) . .
C43 N10 H10 120.0 . .
C42 N10 H10 120.0 . .
C43 N11 C44 124.1(3) . .
C43 N11 H11 117.9 . .
C44 N11 H11 117.9 . .
C50 N12 C49 125.8(3) . .
C50 N12 H12A 117.1 . .
C49 N12 H12A 117.1 . .
C50 N13 C51 125.3(4) . .
C50 N13 H13A 117.3 . .
C51 N13 H13A 117.3 . .
C65 N14 C64 108.4(3) . .
C65 N14 C63 108.7(3) . .
C64 N14 C63 109.7(4) . .
C65 N14 C62 110.3(3) . .
C64 N14 C62 107.5(3) . .
C63 N14 C62 112.2(3) . .
C69 N15 C68 110.2(4) . .
C69 N15 C67 109.2(4) . .
C68 N15 C67 109.5(3) . .
C69 N15 C66 108.8(4) . .
C68 N15 C66 109.1(4) . .
C67 N15 C66 110.1(4) . .
C61 O10 P1 117.1(2) . .
O9 P1 O8 114.80(15) . .
O9 P1 O7 112.54(15) . .
O8 P1 O7 112.97(15) . .
O9 P1 O10 105.85(14) . .
O8 P1 O10 103.50(14) . .
O7 P1 O10 106.05(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C11 C20 1.3900 .
C11 C12 1.3900 .
C11 N5 1.411(4) .
C20 C15 1.3900 .
C20 C19 1.450(6) .
C15 C16 1.349(7) .
C15 C14 1.3900 .
C14 C13 1.3900 .
C14 H14 0.9500 .
C13 C12 1.3900 .
C13 H13 0.9500 .
C12 H12 0.9500 .
C1 N1 1.467(4) .
C1 C2 1.506(5) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 N2 1.456(4) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 O1 1.241(4) .
C3 N2 1.346(4) .
C3 N3 1.362(4) .
C4 C5 1.394(5) .
C4 C9 1.404(5) .
C4 N3 1.419(4) .
C5 C6 1.385(5) .
C5 H8' 0.9500 .
C6 C7 1.375(7) .
C6 H7' 0.9500 .
C7 C8 1.375(7) .
C7 H6' 0.9500 .
C8 C9 1.396(5) .
C8 H5' 0.9500 .
C9 N4 1.417(5) .
C10 O2 1.231(5) .
C10 N4 1.354(5) .
C10 N5 1.369(6) .
C16 C17 1.367(9) .
C16 H16 0.9500 .
C17 C18 1.428(8) .
C17 H17 0.9500 .
C18 C19 1.328(7) .
C18 H18 0.9500 .
C19 H19 0.9500 .
C21 N1 1.471(4) .
C21 C22 1.526(5) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 N6 1.446(5) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 O3 1.230(4) .
C23 N6 1.358(4) .
C23 N7 1.372(4) .
C24 C25 1.386(5) .
C24 C29 1.402(4) .
C24 N7 1.424(4) .
C25 C26 1.380(5) .
C25 H25 0.9500 .
C26 C27 1.376(5) .
C26 H26 0.9500 .
C27 C28 1.381(5) .
C27 H27 0.9500 .
C28 C29 1.395(4) .
C28 H28 0.9500 .
C29 N8 1.400(4) .
C30 O4 1.220(4) .
C30 N9 1.366(4) .
C30 N8 1.379(4) .
C31 C32 1.366(5) .
C31 N9 1.410(4) .
C31 C40 1.432(5) .
C32 C33 1.400(6) .
C32 H32 0.9500 .
C33 C34 1.367(6) .
C33 H33 0.9500 .
C34 C35 1.419(6) .
C34 H34 0.9500 .
C35 C40 1.410(5) .
C35 C36 1.422(5) .
C36 C37 1.349(6) .
C36 H36 0.9500 .
C37 C38 1.401(5) .
C37 H37 0.9500 .
C38 C39 1.365(5) .
C38 H38 0.9500 .
C39 C40 1.419(5) .
C39 H39 0.9500 .
C41 N1 1.470(4) .
C41 C42 1.517(5) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 N10 1.444(5) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 O5 1.223(4) .
C43 N10 1.353(5) .
C43 N11 1.384(5) .
C44 C45 1.375(6) .
C44 C49 1.409(6) .
C44 N11 1.413(5) .
C45 C46 1.406(7) .
C45 H45 0.9500 .
C46 C47 1.368(8) .
C46 H46 0.9500 .
C47 C48 1.356(8) .
C47 H47 0.9500 .
C48 C49 1.409(6) .
C48 H48 0.9500 .
C49 N12 1.389(5) .
C50 O6 1.227(5) .
C50 N12 1.371(5) .
C50 N13 1.373(6) .
C51 C60 1.346(9) .
C51 C52 1.381(8) .
C51 N13 1.402(6) .
C51 C60' 1.553(8) .
C52 C53 1.409(8) .
C52 H52 0.9500 .
C53 C54 1.331(11) .
C53 H53 0.9500 .
C54 C55 1.353(9) .
C54 C55' 1.837(16) .
C54 H54 0.9500 .
C55 C56 1.3900 .
C55 C60 1.384(10) .
C56 C57 1.3900 .
C56 H56 0.9500 .
C57 C58 1.3900 .
C57 H57 0.9500 .
C58 C59 1.3900 .
C58 H58 0.9500 .
C59 C60 1.395(9) .
C59 H59 0.9500 .
C55' C56' 1.401(18) .
C55' C60' 1.574(12) .
C57' C56' 1.37(2) .
C57' C58' 1.392(14) .
C57' C58' 1.66(2) 2_665
C57' C57' 1.90(3) 2_665
C56' H56' 0.9500 .
C58' C59' 1.4403 .
C58' C57' 1.66(2) 2_665
C59' C60' 1.4670 .
C59' H59' 0.9500 .
C61 O10 1.432(4) .
C61 C62 1.489(6) .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C62 N14 1.514(5) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 N14 1.504(5) .
C63 H63A 0.9800 .
C63 H63B 0.9800 .
C63 H63C 0.9800 .
C64 N14 1.500(5) .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C65 N14 1.480(5) .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
C66 N15 1.498(6) .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
C67 N15 1.487(6) .
C67 H67A 0.9800 .
C67 H67B 0.9800 .
C67 H67C 0.9800 .
C68 N15 1.486(5) .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C69 N15 1.472(6) .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
C70 C71 1.456(7) .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
C71 N16 1.145(6) .
N2 H2 0.8800 .
N3 H3 0.8800 .
N4 H4 0.8800 .
N5 H5 0.8800 .
N6 H6 0.8800 .
N7 H7 0.8800 .
N8 H8 0.8800 .
N9 H9 0.8800 .
N10 H10 0.8800 .
N11 H11 0.8800 .
N12 H12A 0.8800 .
N13 H13A 0.8800 .
O7 P1 1.516(3) .
O8 P1 1.498(3) .
O9 P1 1.486(3) .
O10 P1 1.637(2) .
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 0.000 0.000 0.500 389 74 ' '
