#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:00:03 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185127 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/27/1542748.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_1542748
loop_
_publ_author_name
'Shang, Jia'
'Rambo, Brett M.'
'Hao, Xiang'
'Xiang, Jun-Feng'
'Gong, Han-Yuan'
'Sessler, Jonathan L.'
_publ_section_title
;
 Post-synthetic modification of a macrocyclic receptor via regioselective
 imidazolium ring-opening
;
_journal_issue                   7
_journal_name_full               'Chem. Sci.'
_journal_page_first              4148
_journal_paper_doi               10.1039/C5SC04860E
_journal_volume                  7
_journal_year                    2016
_chemical_formula_sum            'C48 H47 N10 O10.5 S2'
_chemical_formula_weight         996.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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
_audit_update_record
;
2015-10-28 deposited with the CCDC.
2016-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                99.16(3)
_cell_angle_beta                 91.70(3)
_cell_angle_gamma                96.78(3)
_cell_formula_units_Z            4
_cell_length_a                   16.853(3)
_cell_length_b                   17.211(3)
_cell_length_c                   18.087(4)
_cell_measurement_reflns_used    18069
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.14
_cell_volume                     5136.9(18)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_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  0.1242
_diffrn_reflns_av_sigmaI/netI    0.1454
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            56738
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_T_max  0.0000
_exptl_absorpt_correction_T_min  0.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2084
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.600
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1204
_refine_ls_number_reflns         18069
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.2232
_refine_ls_R_factor_gt           0.1539
_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)+(0.0400P)²+60.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3146
_refine_ls_wR_factor_ref         0.3478
_reflns_number_gt                9392
_reflns_number_total             18069
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5sc04860e2.cif
_cod_data_source_block           j
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/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_absorpt_correction_type' value 'None' changed to 'none'
according to
/usr/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.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 1542748--1542752.cif.
;
_cod_original_cell_volume        5136.5(18)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C48 H47 N10 O10.50 S2'
_cod_database_code               1542748
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
S1 S 0.48369(13) 0.69512(14) 0.07506(13) 0.0382(5) Uani 1 1 d .
S2 S 0.8603(4) 0.6942(4) 0.2244(4) 0.165(3) Uani 1 1 d .
S3 S 0.7520(4) 0.4708(2) 0.4960(2) 0.1055(15) Uani 1 1 d .
S4 S 0.0568(4) 0.0513(4) 0.1577(4) 0.0846(11) Uani 0.50 1 d PD
S5 S -0.1552(4) 0.0968(4) 0.4771(4) 0.0846(11) Uani 0.50 1 d PD
O1 O 0.6460(4) 0.9747(4) 0.9670(4) 0.0551(18) Uani 1 1 d .
O2 O 0.3296(5) 1.1990(5) 0.3312(4) 0.075(2) Uani 1 1 d .
O3 O 0.4050(5) 0.4425(5) 0.3047(4) 0.062(2) Uani 1 1 d .
O4 O -0.0532(4) 0.6455(5) -0.2641(5) 0.072(2) Uani 1 1 d .
O5 O 0.4833(4) 0.7261(4) 0.0046(3) 0.0481(16) Uani 1 1 d .
O6 O 0.4032(4) 0.6755(4) 0.0993(4) 0.0487(17) Uani 1 1 d .
O7 O 0.5349(4) 0.7438(4) 0.1342(4) 0.0580(19) Uani 1 1 d .
O8 O 0.9309(11) 0.7511(10) 0.2269(10) 0.218(9) Uani 1 1 d .
O9 O 0.8617(9) 0.6284(8) 0.1642(7) 0.164(6) Uani 1 1 d .
O10 O 0.7890(9) 0.7327(8) 0.2278(7) 0.179(7) Uani 1 1 d .
O11 O 0.7556(7) 0.5438(5) 0.5507(4) 0.097(3) Uani 1 1 d .
O12 O 0.8270(10) 0.4320(8) 0.5018(6) 0.166(6) Uani 1 1 d .
O13 O 0.6787(10) 0.4182(6) 0.4947(6) 0.167(6) Uani 1 1 d .
O14 O 0.0399(8) -0.0348(5) 0.1533(9) 0.0846(11) Uani 0.50 1 d PD
O15 O 0.1397(5) 0.0748(8) 0.1472(9) 0.0846(11) Uani 0.50 1 d PD
O16 O 0.0014(7) 0.0840(8) 0.1124(8) 0.0846(11) Uani 0.50 1 d PD
O17 O -0.1019(7) 0.0565(8) 0.5167(8) 0.0846(11) Uani 0.50 1 d PD
O18 O -0.1458(8) 0.1820(5) 0.5011(8) 0.0846(11) Uani 0.50 1 d PD
O19 O -0.2375(5) 0.0618(8) 0.4711(8) 0.0846(11) Uani 0.50 1 d PD
N1 N 0.5920(5) 1.3352(5) 0.7009(4) 0.049(2) Uani 1 1 d .
N2 N 0.6638(5) 1.2388(5) 0.6877(4) 0.045(2) Uani 1 1 d .
N3 N 0.6533(5) 1.1304(4) 0.7482(4) 0.0418(19) Uani 1 1 d .
N4 N 0.6316(4) 1.0250(4) 0.8141(4) 0.0417(18) Uani 1 1 d .
H4A H 0.6475 0.9835 0.8276 0.050 Uiso 1 1 calc R
N5 N 0.5199(5) 0.9388(4) 0.9094(4) 0.0402(18) Uani 1 1 d .
N6 N 0.3900(4) 0.7860(4) 0.5401(4) 0.0374(18) Uani 1 1 d .
N7 N 0.4530(4) 0.8538(4) 0.4665(4) 0.0320(16) Uani 1 1 d .
N8 N 0.4265(4) 0.9708(4) 0.4309(4) 0.0336(16) Uani 1 1 d .
N9 N 0.3902(4) 1.0884(4) 0.4018(4) 0.0429(19) Uani 1 1 d .
H9A H 0.4013 1.1301 0.3816 0.051 Uiso 1 1 calc R
N10 N 0.2802(5) 1.2184(5) 0.4494(4) 0.050(2) Uani 1 1 d .
N11 N 0.2444(4) 0.8042(4) 0.0847(4) 0.0384(18) Uani 1 1 d .
N12 N 0.1866(4) 0.7328(4) 0.1606(4) 0.0377(18) Uani 1 1 d .
N13 N 0.2235(4) 0.6162(4) 0.1933(4) 0.0312(16) Uani 1 1 d .
N14 N 0.2674(4) 0.5010(4) 0.2198(4) 0.0390(18) Uani 1 1 d .
H14A H 0.2636 0.4637 0.2466 0.047 Uiso 1 1 calc R
N15 N 0.3765(4) 0.3766(4) 0.1838(4) 0.0374(17) Uani 1 1 d .
N16 N 0.0144(4) 0.2534(4) -0.0241(4) 0.0379(17) Uani 1 1 d .
N17 N -0.0557(4) 0.3518(4) -0.0175(4) 0.0386(18) Uani 1 1 d .
N18 N -0.0442(4) 0.4549(4) -0.0844(4) 0.0397(18) Uani 1 1 d .
N19 N -0.0264(5) 0.5585(4) -0.1529(4) 0.045(2) Uani 1 1 d .
H19C H -0.0418 0.6017 -0.1630 0.054 Uiso 1 1 calc R
N20 N 0.0813(5) 0.6437(4) -0.2575(4) 0.0420(19) Uani 1 1 d .
C1 C 0.6067(6) 1.2682(6) 0.7262(5) 0.041(2) Uani 1 1 d .
H1A H 0.5808 1.2468 0.7644 0.049 Uiso 1 1 calc R
C2 C 0.6454(6) 1.3497(6) 0.6464(5) 0.052(3) Uani 1 1 d .
H2A H 0.6491 1.3927 0.6209 0.063 Uiso 1 1 calc R
C3 C 0.6905(6) 1.2909(6) 0.6372(5) 0.049(3) Uani 1 1 d .
H3A H 0.7315 1.2849 0.6042 0.059 Uiso 1 1 calc R
C4 C 0.6953(6) 1.1660(5) 0.6989(5) 0.045(2) Uani 1 1 d .
C5 C 0.7578(6) 1.1392(6) 0.6622(5) 0.047(2) Uani 1 1 d .
H5A H 0.7845 1.1671 0.6284 0.056 Uiso 1 1 calc R
C6 C 0.7801(7) 1.0694(6) 0.6770(6) 0.059(3) Uani 1 1 d .
H6A H 0.8225 1.0484 0.6527 0.071 Uiso 1 1 calc R
C7 C 0.7399(6) 1.0301(6) 0.7277(6) 0.055(3) Uani 1 1 d .
H7A H 0.7553 0.9829 0.7386 0.066 Uiso 1 1 calc R
C8 C 0.6755(5) 1.0622(5) 0.7628(5) 0.038(2) Uani 1 1 d .
C9 C 0.5847(6) 0.9258(6) 0.9478(5) 0.049(2) Uani 1 1 d .
H9B H 0.5843 0.8759 0.9616 0.058 Uiso 1 1 calc R
C10 C 0.5648(6) 1.0513(5) 0.8438(5) 0.042(2) Uani 1 1 d .
H10A H 0.5538 1.1004 0.8337 0.051 Uiso 1 1 calc R
C11 C 0.5115(6) 1.0146(5) 0.8870(5) 0.045(2) Uani 1 1 d .
H11A H 0.4677 1.0398 0.9028 0.054 Uiso 1 1 calc R
C12 C 0.4464(6) 0.8832(6) 0.9035(5) 0.049(3) Uani 1 1 d .
H12A H 0.4049 0.9094 0.9296 0.058 Uiso 1 1 calc R
H12B H 0.4560 0.8387 0.9281 0.058 Uiso 1 1 calc R
C13 C 0.4168(5) 0.8518(5) 0.8217(5) 0.034(2) Uani 1 1 d .
C14 C 0.4457(5) 0.7868(5) 0.7805(5) 0.044(2) Uani 1 1 d .
H14B H 0.4848 0.7626 0.8023 0.053 Uiso 1 1 calc R
C15 C 0.4175(6) 0.7576(6) 0.7083(5) 0.050(3) Uani 1 1 d .
H15A H 0.4382 0.7142 0.6819 0.060 Uiso 1 1 calc R
C16 C 0.3588(5) 0.7911(5) 0.6738(5) 0.039(2) Uani 1 1 d .
C17 C 0.3300(5) 0.8579(5) 0.7148(5) 0.039(2) Uani 1 1 d .
H17A H 0.2917 0.8828 0.6928 0.047 Uiso 1 1 calc R
C18 C 0.3586(6) 0.8864(5) 0.7878(5) 0.042(2) Uani 1 1 d .
H18A H 0.3382 0.9297 0.8146 0.050 Uiso 1 1 calc R
C19 C 0.3304(6) 0.7617(6) 0.5934(5) 0.046(2) Uani 1 1 d .
H19A H 0.3197 0.7043 0.5854 0.055 Uiso 1 1 calc R
H19B H 0.2808 0.7824 0.5835 0.055 Uiso 1 1 calc R
C20 C 0.3896(5) 0.8482(5) 0.5071(5) 0.036(2) Uani 1 1 d .
H20A H 0.3509 0.8827 0.5116 0.043 Uiso 1 1 calc R
C21 C 0.4549(5) 0.7485(5) 0.5205(5) 0.040(2) Uani 1 1 d .
H21A H 0.4681 0.7026 0.5362 0.048 Uiso 1 1 calc R
C22 C 0.4961(5) 0.7897(5) 0.4744(5) 0.040(2) Uani 1 1 d .
H22A H 0.5434 0.7786 0.4522 0.048 Uiso 1 1 calc R
C23 C 0.4731(5) 0.9148(5) 0.4194(4) 0.033(2) Uani 1 1 d .
C24 C 0.5348(6) 0.9094(6) 0.3725(5) 0.047(2) Uani 1 1 d .
H24A H 0.5666 0.8685 0.3692 0.057 Uiso 1 1 calc R
C25 C 0.5464(5) 0.9710(6) 0.3293(5) 0.045(2) Uani 1 1 d .
H25A H 0.5863 0.9713 0.2948 0.054 Uiso 1 1 calc R
C26 C 0.4980(5) 1.0306(5) 0.3387(5) 0.041(2) Uani 1 1 d .
H26A H 0.5050 1.0718 0.3109 0.049 Uiso 1 1 calc R
C27 C 0.4395(5) 1.0286(5) 0.3894(5) 0.035(2) Uani 1 1 d .
C28 C 0.3068(7) 1.2414(7) 0.3871(6) 0.068(3) Uani 1 1 d .
H28A H 0.3087 1.2951 0.3848 0.082 Uiso 1 1 calc R
C29 C 0.3243(6) 1.0836(6) 0.4450(5) 0.047(2) Uani 1 1 d .
H29A H 0.3118 1.0356 0.4621 0.056 Uiso 1 1 calc R
C30 C 0.2759(5) 1.1389(6) 0.4658(5) 0.044(2) Uani 1 1 d .
H30A H 0.2338 1.1237 0.4947 0.053 Uiso 1 1 calc R
C31 C 0.2576(6) 1.2773(6) 0.5099(6) 0.056(3) Uani 1 1 d .
H31A H 0.2109 1.2548 0.5329 0.067 Uiso 1 1 calc R
H31B H 0.2435 1.3228 0.4893 0.067 Uiso 1 1 calc R
C32 C 0.3254(6) 1.3041(6) 0.5691(6) 0.049(3) Uani 1 1 d .
C33 C 0.3850(7) 1.3633(6) 0.5569(6) 0.055(3) Uani 1 1 d .
H33A H 0.3812 1.3867 0.5142 0.066 Uiso 1 1 calc R
C34 C 0.4487(7) 1.3875(6) 0.6066(5) 0.051(3) Uani 1 1 d .
H34A H 0.4885 1.4261 0.5966 0.061 Uiso 1 1 calc R
C35 C 0.4550(7) 1.3554(6) 0.6716(5) 0.051(3) Uani 1 1 d .
C36 C 0.3922(6) 1.2954(6) 0.6846(5) 0.048(3) Uani 1 1 d .
H36A H 0.3952 1.2733 0.7281 0.057 Uiso 1 1 calc R
C37 C 0.3288(6) 1.2703(5) 0.6351(5) 0.045(2) Uani 1 1 d .
H37A H 0.2885 1.2317 0.6445 0.054 Uiso 1 1 calc R
C38 C 0.5276(7) 1.3812(6) 0.7267(6) 0.060(3) Uani 1 1 d .
H38A H 0.5450 1.4374 0.7290 0.072 Uiso 1 1 calc R
H38B H 0.5135 1.3721 0.7765 0.072 Uiso 1 1 calc R
C39 C 0.2468(5) 0.7388(5) 0.1152(5) 0.0325(19) Uani 1 1 d .
H39A H 0.2844 0.7034 0.1063 0.039 Uiso 1 1 calc R
C40 C 0.1786(5) 0.8402(5) 0.1111(5) 0.042(2) Uani 1 1 d .
H40A H 0.1620 0.8860 0.0980 0.051 Uiso 1 1 calc R
C41 C 0.1448(6) 0.7971(5) 0.1579(5) 0.041(2) Uani 1 1 d .
H41A H 0.1001 0.8079 0.1848 0.049 Uiso 1 1 calc R
C42 C 0.1731(5) 0.6698(5) 0.2051(5) 0.037(2) Uani 1 1 d .
C43 C 0.1129(6) 0.6684(6) 0.2560(5) 0.048(2) Uani 1 1 d .
H43A H 0.0776 0.7064 0.2613 0.058 Uiso 1 1 calc R
C44 C 0.1078(5) 0.6092(6) 0.2975(5) 0.044(2) Uani 1 1 d .
H44A H 0.0699 0.6074 0.3338 0.053 Uiso 1 1 calc R
C45 C 0.1581(6) 0.5523(5) 0.2863(5) 0.045(2) Uani 1 1 d .
H45A H 0.1534 0.5106 0.3135 0.054 Uiso 1 1 calc R
C46 C 0.2168(5) 0.5570(5) 0.2335(5) 0.034(2) Uani 1 1 d .
C47 C 0.3934(6) 0.3818(7) 0.2573(6) 0.053(3) Uani 1 1 d .
H47A H 0.3969 0.3342 0.2747 0.064 Uiso 1 1 calc R
C48 C 0.3247(5) 0.4990(5) 0.1661(4) 0.036(2) Uani 1 1 d .
H48A H 0.3293 0.5405 0.1388 0.043 Uiso 1 1 calc R
C49 C 0.3734(5) 0.4443(5) 0.1497(5) 0.039(2) Uani 1 1 d .
H49A H 0.4088 0.4513 0.1122 0.047 Uiso 1 1 calc R
C50 C 0.3752(6) 0.3015(5) 0.1345(6) 0.047(2) Uani 1 1 d .
H50A H 0.3831 0.2605 0.1642 0.057 Uiso 1 1 calc R
H50B H 0.4192 0.3049 0.1012 0.057 Uiso 1 1 calc R
C51 C 0.2962(6) 0.2780(5) 0.0874(6) 0.044(2) Uani 1 1 d .
C52 C 0.2942(6) 0.2674(6) 0.0095(5) 0.051(3) Uani 1 1 d .
H52A H 0.3417 0.2763 -0.0144 0.062 Uiso 1 1 calc R
C53 C 0.2249(6) 0.2444(7) -0.0326(6) 0.064(3) Uani 1 1 d .
H53A H 0.2250 0.2396 -0.0845 0.076 Uiso 1 1 calc R
C54 C 0.1532(5) 0.2278(5) 0.0025(5) 0.039(2) Uani 1 1 d .
C55 C 0.1531(6) 0.2378(6) 0.0787(6) 0.047(2) Uani 1 1 d .
H55A H 0.1053 0.2282 0.1020 0.057 Uiso 1 1 calc R
C56 C 0.2243(5) 0.2625(6) 0.1221(5) 0.045(2) Uani 1 1 d .
H56A H 0.2238 0.2686 0.1741 0.055 Uiso 1 1 calc R
C57 C 0.0770(6) 0.1997(6) -0.0450(6) 0.054(3) Uani 1 1 d .
H57A H 0.0880 0.1986 -0.0975 0.064 Uiso 1 1 calc R
H57B H 0.0572 0.1462 -0.0381 0.064 Uiso 1 1 calc R
C58 C 0.0042(5) 0.3191(6) -0.0520(5) 0.040(2) Uani 1 1 d .
H58A H 0.0338 0.3387 -0.0891 0.048 Uiso 1 1 calc R
C59 C -0.0388(5) 0.2437(6) 0.0306(5) 0.047(2) Uani 1 1 d .
H59A H -0.0435 0.2034 0.0595 0.057 Uiso 1 1 calc R
C60 C -0.0830(5) 0.3049(5) 0.0337(5) 0.037(2) Uani 1 1 d .
H60A H -0.1248 0.3138 0.0652 0.044 Uiso 1 1 calc R
C61 C -0.0844(5) 0.4221(5) -0.0317(5) 0.0320(19) Uani 1 1 d .
C62 C -0.1486(5) 0.4488(6) 0.0038(5) 0.044(2) Uani 1 1 d .
H62A H -0.1740 0.4228 0.0396 0.052 Uiso 1 1 calc R
C63 C -0.1743(6) 0.5173(6) -0.0164(5) 0.049(2) Uani 1 1 d .
H63A H -0.2181 0.5381 0.0055 0.059 Uiso 1 1 calc R
C64 C -0.1327(6) 0.5547(6) -0.0707(5) 0.048(2) Uani 1 1 d .
H64A H -0.1484 0.6003 -0.0851 0.057 Uiso 1 1 calc R
C65 C -0.0679(5) 0.5213(6) -0.1018(5) 0.040(2) Uani 1 1 d .
C66 C 0.0130(7) 0.6751(7) -0.2718(6) 0.059(3) Uani 1 1 d .
H66A H 0.0184 0.7235 -0.2889 0.071 Uiso 1 1 calc R
C67 C 0.0383(5) 0.5319(6) -0.1895(5) 0.044(2) Uani 1 1 d .
H67A H 0.0512 0.4830 -0.1805 0.053 Uiso 1 1 calc R
C68 C 0.0852(6) 0.5671(6) -0.2362(5) 0.048(2) Uani 1 1 d .
H68A H 0.1249 0.5387 -0.2573 0.058 Uiso 1 1 calc R
C69 C 0.1611(6) 0.6876(6) -0.2663(5) 0.047(2) Uani 1 1 d .
H69A H 0.1547 0.7277 -0.2973 0.057 Uiso 1 1 calc R
H69B H 0.1948 0.6510 -0.2920 0.057 Uiso 1 1 calc R
C70 C 0.2020(5) 0.7268(5) -0.1919(5) 0.035(2) Uani 1 1 d .
C71 C 0.2575(6) 0.6904(6) -0.1554(6) 0.046(2) Uani 1 1 d .
H71A H 0.2733 0.6429 -0.1788 0.056 Uiso 1 1 calc R
C72 C 0.2895(5) 0.7245(5) -0.0844(5) 0.036(2) Uani 1 1 d .
H72A H 0.3260 0.6993 -0.0602 0.044 Uiso 1 1 calc R
C73 C 0.2675(5) 0.7960(5) -0.0490(5) 0.036(2) Uani 1 1 d .
C74 C 0.2155(5) 0.8340(5) -0.0864(5) 0.042(2) Uani 1 1 d .
H74A H 0.2025 0.8832 -0.0643 0.051 Uiso 1 1 calc R
C75 C 0.1820(5) 0.7992(5) -0.1574(5) 0.041(2) Uani 1 1 d .
H75A H 0.1460 0.8249 -0.1816 0.050 Uiso 1 1 calc R
C76 C 0.2992(6) 0.8303(6) 0.0293(5) 0.048(2) Uani 1 1 d .
H76A H 0.3512 0.8136 0.0378 0.058 Uiso 1 1 calc R
H76B H 0.3057 0.8878 0.0352 0.058 Uiso 1 1 calc R
C77 C 0.4084(5) 0.5407(6) -0.0334(5) 0.042(2) Uani 1 1 d .
H77A H 0.3853 0.5876 -0.0259 0.050 Uiso 1 1 calc R
C78 C 0.4823(5) 0.5359(5) 0.0058(5) 0.036(2) Uani 1 1 d .
C79 C 0.5248(5) 0.6026(5) 0.0572(5) 0.0320(19) Uani 1 1 d .
C80 C 0.5944(5) 0.5961(6) 0.0939(5) 0.039(2) Uani 1 1 d .
H80A H 0.6202 0.6392 0.1271 0.047 Uiso 1 1 calc R
C81 C 0.6281(5) 0.5232(6) 0.0814(5) 0.046(2) Uani 1 1 d .
H81A H 0.6760 0.5193 0.1067 0.055 Uiso 1 1 calc R
C82 C 0.8662(11) 0.6575(11) 0.3102(10) 0.104(6) Uani 1 1 d .
C83 C 0.9282(14) 0.6825(13) 0.3574(15) 0.150(10) Uani 1 1 d .
H83A H 0.9665 0.7216 0.3457 0.180 Uiso 1 1 calc R
C84 C 0.9398(10) 0.6524(12) 0.4264(13) 0.128(7) Uani 1 1 d .
H84A H 0.9830 0.6736 0.4595 0.154 Uiso 1 1 calc R
C85 C 0.8866(9) 0.5929(9) 0.4420(8) 0.086(4) Uani 1 1 d .
H85A H 0.8947 0.5711 0.4850 0.104 Uiso 1 1 calc R
C86 C 0.8171(8) 0.5626(7) 0.3922(6) 0.066(3) Uani 1 1 d .
C87 C 0.7564(9) 0.5028(7) 0.4070(6) 0.068(3) Uani 1 1 d .
C88 C 0.6971(8) 0.4739(7) 0.3568(7) 0.070(3) Uani 1 1 d .
H88A H 0.6595 0.4332 0.3666 0.084 Uiso 1 1 calc R
C89 C 0.6898(10) 0.5030(9) 0.2899(7) 0.094(5) Uani 1 1 d .
H89A H 0.6475 0.4819 0.2556 0.112 Uiso 1 1 calc R
C90 C 0.7437(9) 0.5618(9) 0.2744(7) 0.078(4) Uani 1 1 d .
H90A H 0.7374 0.5820 0.2301 0.093 Uiso 1 1 calc R
C91 C 0.8085(8) 0.5926(8) 0.3238(7) 0.069(4) Uani 1 1 d .
C92 C 0.0344(8) 0.0870(11) 0.2524(6) 0.0846(11) Uani 0.50 1 d PD
C93 C 0.0913(9) 0.1391(12) 0.2991(8) 0.0846(11) Uani 0.50 1 d PD
H93A H 0.1418 0.1519 0.2817 0.102 Uiso 0.50 1 calc PR
C94 C 0.0740(9) 0.1723(12) 0.3707(9) 0.0846(11) Uani 0.50 1 d PD
H94A H 0.1115 0.2092 0.4003 0.102 Uiso 0.50 1 calc PR
C95 C 0.0008(9) 0.1502(13) 0.3979(8) 0.0846(11) Uani 0.50 1 d PD
H95A H -0.0082 0.1668 0.4481 0.102 Uiso 0.50 1 calc PR
C96 C -0.0604(8) 0.1035(12) 0.3515(7) 0.0846(11) Uani 0.50 1 d PD
C97 C -0.1323(8) 0.0780(11) 0.3811(6) 0.0846(11) Uani 0.50 1 d PD
C98 C -0.1864(10) 0.0177(12) 0.3384(8) 0.0846(11) Uani 0.50 1 d PD
H98A H -0.2305 -0.0053 0.3605 0.102 Uiso 0.50 1 calc PR
C99 C -0.1739(10) -0.0077(12) 0.2629(8) 0.0846(11) Uani 0.50 1 d PD
H99A H -0.2133 -0.0416 0.2327 0.102 Uiso 0.50 1 calc PR
C100 C -0.1018(9) 0.0183(12) 0.2328(8) 0.0846(11) Uani 0.50 1 d PD
H10B H -0.0934 0.0017 0.1825 0.102 Uiso 0.50 1 calc PR
C101 C -0.0421(8) 0.0693(13) 0.2785(7) 0.0846(11) Uani 0.50 1 d PD
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'
S S 0.1246 0.1234 '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
O7 S1 O6 111.9(4) .
O7 S1 O5 114.3(4) .
O6 S1 O5 112.2(4) .
O7 S1 C79 105.4(4) .
O6 S1 C79 105.5(4) .
O5 S1 C79 106.8(4) .
O10 S2 O9 116.3(11) .
O10 S2 O8 111.1(9) .
O9 S2 O8 111.4(8) .
O10 S2 C82 104.6(6) .
O9 S2 C82 107.9(8) .
O8 S2 C82 104.6(11) .
O13 S3 O11 114.1(7) .
O13 S3 O12 114.7(9) .
O11 S3 O12 111.1(8) .
O13 S3 C87 107.1(7) .
O11 S3 C87 105.0(5) .
O12 S3 C87 103.7(7) .
O15 S4 O16 114.9(7) .
O15 S4 O14 111.2(7) .
O16 S4 O14 113.5(7) .
O15 S4 C92 109.4(8) .
O16 S4 C92 104.5(8) .
O14 S4 C92 102.2(8) .
O17 S5 O19 114.8(7) .
O17 S5 O18 113.8(7) .
O19 S5 O18 112.9(7) .
O17 S5 C97 106.5(8) .
O19 S5 C97 99.5(7) .
O18 S5 C97 108.0(8) .
C1 N1 C2 108.7(9) .
C1 N1 C38 123.8(9) .
C2 N1 C38 127.4(9) .
C1 N2 C3 108.9(9) .
C1 N2 C4 123.8(8) .
C3 N2 C4 127.2(9) .
C8 N3 C4 116.9(8) .
C10 N4 C8 123.0(8) .
C10 N4 H4A 118.5 .
C8 N4 H4A 118.5 .
C9 N5 C11 122.6(8) .
C9 N5 C12 120.3(8) .
C11 N5 C12 115.6(8) .
C20 N6 C21 109.9(8) .
C20 N6 C19 125.0(8) .
C21 N6 C19 125.0(7) .
C20 N7 C22 108.0(7) .
C20 N7 C23 125.5(7) .
C22 N7 C23 126.5(7) .
C23 N8 C27 115.8(7) .
C29 N9 C27 122.9(8) .
C29 N9 H9A 118.6 .
C27 N9 H9A 118.6 .
C28 N10 C30 125.3(9) .
C28 N10 C31 119.4(9) .
C30 N10 C31 115.2(8) .
C39 N11 C40 108.2(7) .
C39 N11 C76 125.4(7) .
C40 N11 C76 126.3(8) .
C39 N12 C41 107.5(8) .
C39 N12 C42 123.2(7) .
C41 N12 C42 129.2(8) .
C42 N13 C46 117.9(7) .
C46 N14 C48 125.3(7) .
C46 N14 H14A 117.4 .
C48 N14 H14A 117.4 .
C47 N15 C49 122.0(8) .
C47 N15 C50 120.0(8) .
C49 N15 C50 117.0(7) .
C58 N16 C59 109.7(8) .
C58 N16 C57 126.3(8) .
C59 N16 C57 123.9(8) .
C58 N17 C60 107.6(8) .
C58 N17 C61 125.3(8) .
C60 N17 C61 127.1(7) .
C65 N18 C61 116.7(8) .
C65 N19 C67 124.9(8) .
C65 N19 H19C 117.5 .
C67 N19 H19C 117.5 .
C66 N20 C68 125.6(8) .
C66 N20 C69 120.6(8) .
C68 N20 C69 113.7(8) .
N2 C1 N1 108.1(8) .
N2 C1 H1A 125.9 .
N1 C1 H1A 125.9 .
C3 C2 N1 107.6(8) .
C3 C2 H2A 126.2 .
N1 C2 H2A 126.2 .
C2 C3 N2 106.5(9) .
C2 C3 H3A 126.7 .
N2 C3 H3A 126.7 .
N3 C4 C5 125.9(9) .
N3 C4 N2 110.9(9) .
C5 C4 N2 123.2(9) .
C4 C5 C6 117.0(9) .
C4 C5 H5A 121.5 .
C6 C5 H5A 121.5 .
C5 C6 C7 120.0(11) .
C5 C6 H6A 120.0 .
C7 C6 H6A 120.0 .
C6 C7 C8 119.0(10) .
C6 C7 H7A 120.5 .
C8 C7 H7A 120.5 .
N3 C8 N4 116.9(8) .
N3 C8 C7 121.1(9) .
N4 C8 C7 122.1(9) .
O1 C9 N5 125.9(10) .
O1 C9 H9B 117.0 .
N5 C9 H9B 117.0 .
N4 C10 C11 128.1(9) .
N4 C10 H10A 116.0 .
C11 C10 H10A 116.0 .
C10 C11 N5 123.6(9) .
C10 C11 H11A 118.2 .
N5 C11 H11A 118.2 .
N5 C12 C13 112.6(7) .
N5 C12 H12A 109.1 .
C13 C12 H12A 109.1 .
N5 C12 H12B 109.1 .
C13 C12 H12B 109.1 .
H12A C12 H12B 107.8 .
C18 C13 C14 118.0(8) .
C18 C13 C12 120.6(8) .
C14 C13 C12 121.3(8) .
C15 C14 C13 121.2(9) .
C15 C14 H14B 119.4 .
C13 C14 H14B 119.4 .
C14 C15 C16 121.5(9) .
C14 C15 H15A 119.2 .
C16 C15 H15A 119.2 .
C15 C16 C17 117.7(9) .
C15 C16 C19 121.6(9) .
C17 C16 C19 120.6(8) .
C18 C17 C16 120.2(9) .
C18 C17 H17A 119.9 .
C16 C17 H17A 119.9 .
C13 C18 C17 121.4(9) .
C13 C18 H18A 119.3 .
C17 C18 H18A 119.3 .
N6 C19 C16 112.2(7) .
N6 C19 H19A 109.2 .
C16 C19 H19A 109.2 .
N6 C19 H19B 109.2 .
C16 C19 H19B 109.2 .
H19A C19 H19B 107.9 .
N6 C20 N7 108.8(8) .
N6 C20 H20A 125.6 .
N7 C20 H20A 125.6 .
C22 C21 N6 107.5(8) .
C22 C21 H21A 126.2 .
N6 C21 H21A 126.2 .
C21 C22 N7 105.8(8) .
C21 C22 H22A 127.1 .
N7 C22 H22A 127.1 .
N8 C23 C24 128.2(8) .
N8 C23 N7 111.3(7) .
C24 C23 N7 120.5(8) .
C23 C24 C25 114.6(9) .
C23 C24 H24A 122.7 .
C25 C24 H24A 122.7 .
C26 C25 C24 119.3(9) .
C26 C25 H25A 120.4 .
C24 C25 H25A 120.4 .
C27 C26 C25 119.2(9) .
C27 C26 H26A 120.4 .
C25 C26 H26A 120.4 .
N8 C27 C26 123.0(8) .
N8 C27 N9 115.8(8) .
C26 C27 N9 121.2(8) .
O2 C28 N10 127.3(11) .
O2 C28 H28A 116.3 .
N10 C28 H28A 116.3 .
C30 C29 N9 128.7(9) .
C30 C29 H29A 115.6 .
N9 C29 H29A 115.6 .
C29 C30 N10 128.8(9) .
C29 C30 H30A 115.6 .
N10 C30 H30A 115.6 .
N10 C31 C32 111.4(7) .
N10 C31 H31A 109.4 .
C32 C31 H31A 109.4 .
N10 C31 H31B 109.4 .
C32 C31 H31B 109.4 .
H31A C31 H31B 108.0 .
C33 C32 C37 120.2(9) .
C33 C32 C31 118.4(9) .
C37 C32 C31 121.5(10) .
C34 C33 C32 120.9(10) .
C34 C33 H33A 119.5 .
C32 C33 H33A 119.5 .
C33 C34 C35 120.9(11) .
C33 C34 H34A 119.5 .
C35 C34 H34A 119.5 .
C34 C35 C36 117.7(9) .
C34 C35 C38 121.0(10) .
C36 C35 C38 121.3(9) .
C37 C36 C35 121.9(9) .
C37 C36 H36A 119.1 .
C35 C36 H36A 119.1 .
C36 C37 C32 118.3(10) .
C36 C37 H37A 120.8 .
C32 C37 H37A 120.8 .
N1 C38 C35 108.5(8) .
N1 C38 H38A 110.0 .
C35 C38 H38A 110.0 .
N1 C38 H38B 110.0 .
C35 C38 H38B 110.0 .
H38A C38 H38B 108.4 .
N12 C39 N11 108.6(7) .
N12 C39 H39A 125.7 .
N11 C39 H39A 125.7 .
C41 C40 N11 106.9(8) .
C41 C40 H40A 126.6 .
N11 C40 H40A 126.6 .
C40 C41 N12 108.7(8) .
C40 C41 H41A 125.6 .
N12 C41 H41A 125.6 .
N13 C42 C43 124.4(9) .
N13 C42 N12 113.9(7) .
C43 C42 N12 121.7(8) .
C44 C43 C42 117.1(9) .
C44 C43 H43A 121.5 .
C42 C43 H43A 121.5 .
C43 C44 C45 120.2(9) .
C43 C44 H44A 119.9 .
C45 C44 H44A 119.9 .
C44 C45 C46 119.5(9) .
C44 C45 H45A 120.2 .
C46 C45 H45A 120.2 .
N13 C46 N14 117.7(7) .
N13 C46 C45 120.8(8) .
N14 C46 C45 121.4(8) .
O3 C47 N15 127.4(10) .
O3 C47 H47A 116.3 .
N15 C47 H47A 116.3 .
C49 C48 N14 127.1(8) .
C49 C48 H48A 116.5 .
N14 C48 H48A 116.5 .
C48 C49 N15 126.0(8) .
C48 C49 H49A 117.0 .
N15 C49 H49A 117.0 .
N15 C50 C51 112.1(7) .
N15 C50 H50A 109.2 .
C51 C50 H50A 109.2 .
N15 C50 H50B 109.2 .
C51 C50 H50B 109.2 .
H50A C50 H50B 107.9 .
C52 C51 C56 118.1(9) .
C52 C51 C50 121.5(9) .
C56 C51 C50 120.4(9) .
C53 C52 C51 121.9(9) .
C53 C52 H52A 119.0 .
C51 C52 H52A 119.0 .
C52 C53 C54 119.7(10) .
C52 C53 H53A 120.1 .
C54 C53 H53A 120.1 .
C55 C54 C53 119.8(9) .
C55 C54 C57 120.9(9) .
C53 C54 C57 119.3(9) .
C54 C55 C56 120.5(9) .
C54 C55 H55A 119.8 .
C56 C55 H55A 119.8 .
C55 C56 C51 120.0(9) .
C55 C56 H56A 120.0 .
C51 C56 H56A 120.0 .
N16 C57 C54 110.9(7) .
N16 C57 H57A 109.5 .
C54 C57 H57A 109.5 .
N16 C57 H57B 109.5 .
C54 C57 H57B 109.5 .
H57A C57 H57B 108.0 .
N16 C58 N17 108.4(8) .
N16 C58 H58A 125.8 .
N17 C58 H58A 125.8 .
C60 C59 N16 105.8(8) .
C60 C59 H59A 127.1 .
N16 C59 H59A 127.1 .
C59 C60 N17 108.6(8) .
C59 C60 H60A 125.7 .
N17 C60 H60A 125.7 .
N18 C61 C62 126.2(8) .
N18 C61 N17 112.8(8) .
C62 C61 N17 121.0(8) .
C61 C62 C63 116.5(9) .
C61 C62 H62A 121.7 .
C63 C62 H62A 121.7 .
C62 C63 C64 119.1(9) .
C62 C63 H63A 120.4 .
C64 C63 H63A 120.4 .
C65 C64 C63 118.1(9) .
C65 C64 H64A 121.0 .
C63 C64 H64A 121.0 .
N18 C65 N19 118.6(8) .
N18 C65 C64 123.3(9) .
N19 C65 C64 118.1(9) .
O4 C66 N20 125.3(11) .
O4 C66 H66A 117.4 .
N20 C66 H66A 117.4 .
C68 C67 N19 128.6(9) .
C68 C67 H67A 115.7 .
N19 C67 H67A 115.7 .
C67 C68 N20 127.7(9) .
C67 C68 H68A 116.2 .
N20 C68 H68A 116.2 .
N20 C69 C70 112.4(7) .
N20 C69 H69A 109.1 .
C70 C69 H69A 109.1 .
N20 C69 H69B 109.1 .
C70 C69 H69B 109.1 .
H69A C69 H69B 107.9 .
C75 C70 C71 118.7(8) .
C75 C70 C69 119.8(8) .
C71 C70 C69 121.4(9) .
C72 C71 C70 120.4(9) .
C72 C71 H71A 119.8 .
C70 C71 H71A 119.8 .
C71 C72 C73 120.6(8) .
C71 C72 H72A 119.7 .
C73 C72 H72A 119.7 .
C74 C73 C72 119.1(8) .
C74 C73 C76 120.7(9) .
C72 C73 C76 120.2(8) .
C73 C74 C75 120.5(9) .
C73 C74 H74A 119.7 .
C75 C74 H74A 119.7 .
C70 C75 C74 120.6(8) .
C70 C75 H75A 119.7 .
C74 C75 H75A 119.7 .
N11 C76 C73 110.8(7) .
N11 C76 H76A 109.5 .
C73 C76 H76A 109.5 .
N11 C76 H76B 109.5 .
C73 C76 H76B 109.5 .
H76A C76 H76B 108.1 .
C81 C77 C78 120.2(9) 2_665
C81 C77 H77A 119.9 2_665
C78 C77 H77A 119.9 .
C78 C78 C77 119.9(11) 2_665
C78 C78 C79 117.4(10) 2_665
C77 C78 C79 122.7(8) .
C80 C79 C78 121.4(8) .
C80 C79 S1 118.6(7) .
C78 C79 S1 120.0(6) .
C79 C80 C81 119.9(8) .
C79 C80 H80A 120.1 .
C81 C80 H80A 120.1 .
C77 C81 C80 121.3(8) 2_665
C77 C81 H81A 119.4 2_665
C80 C81 H81A 119.4 .
C83 C82 C91 119.8(18) .
C83 C82 S2 119.8(18) .
C91 C82 S2 119.8(15) .
C82 C83 C84 123(2) .
C82 C83 H83A 118.4 .
C84 C83 H83A 118.4 .
C85 C84 C83 119(2) .
C85 C84 H84A 120.6 .
C83 C84 H84A 120.6 .
C84 C85 C86 120.6(16) .
C84 C85 H85A 119.7 .
C86 C85 H85A 119.7 .
C87 C86 C91 117.2(12) .
C87 C86 C85 123.7(11) .
C91 C86 C85 119.1(13) .
C88 C87 C86 120.7(11) .
C88 C87 S3 117.4(11) .
C86 C87 S3 121.7(9) .
C87 C88 C89 121.5(14) .
C87 C88 H88A 119.2 .
C89 C88 H88A 119.2 .
C90 C89 C88 120.3(14) .
C90 C89 H89A 119.9 .
C88 C89 H89A 119.9 .
C89 C90 C91 120.7(12) .
C89 C90 H90A 119.7 .
C91 C90 H90A 119.7 .
C90 C91 C86 119.5(13) .
C90 C91 C82 122.2(14) .
C86 C91 C82 118.2(14) .
C93 C92 C101 119.0(8) .
C93 C92 S4 119.7(8) .
C101 C92 S4 121.1(7) .
C94 C93 C92 121.2(9) .
C94 C93 H93A 119.4 .
C92 C93 H93A 119.4 .
C95 C94 C93 119.4(10) .
C95 C94 H94A 120.3 .
C93 C94 H94A 120.3 .
C94 C95 C96 121.4(9) .
C94 C95 H95A 119.3 .
C96 C95 H95A 119.3 .
C97 C96 C95 120.4(9) .
C97 C96 C101 120.0(8) .
C95 C96 C101 118.3(8) .
C96 C97 C98 119.8(8) .
C96 C97 S5 125.7(8) .
C98 C97 S5 112.8(8) .
C99 C98 C97 119.9(9) .
C99 C98 H98A 120.0 .
C97 C98 H98A 120.0 .
C98 C99 C100 119.7(9) .
C98 C99 H99A 120.2 .
C100 C99 H99A 120.2 .
C99 C100 C101 120.2(9) .
C99 C100 H10B 119.9 .
C101 C100 H10B 119.9 .
C92 C101 C100 120.9(9) .
C92 C101 C96 120.1(7) .
C100 C101 C96 119.0(8) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 O7 1.443(7) .
S1 O6 1.456(7) .
S1 O5 1.457(6) .
S1 C79 1.797(8) .
S2 O10 1.438(12) .
S2 O9 1.443(14) .
S2 O8 1.444(19) .
S2 C82 1.771(17) .
S3 O13 1.440(14) .
S3 O11 1.464(8) .
S3 O12 1.507(14) .
S3 C87 1.783(12) .
S4 O15 1.435(8) .
S4 O16 1.443(8) .
S4 O14 1.464(8) .
S4 C92 1.793(8) .
S5 O17 1.437(8) .
S5 O19 1.440(8) .
S5 O18 1.451(8) .
S5 C97 1.777(8) .
O1 C9 1.256(11) .
O2 C28 1.247(12) .
O3 C47 1.233(12) .
O4 C66 1.191(12) .
N1 C1 1.353(11) .
N1 C2 1.388(12) .
N1 C38 1.462(13) .
N2 C1 1.307(12) .
N2 C3 1.425(11) .
N2 C4 1.458(12) .
N3 C8 1.336(11) .
N3 C4 1.335(11) .
N4 C10 1.356(11) .
N4 C8 1.392(11) .
N4 H4A 0.8600 .
N5 C9 1.338(12) .
N5 C11 1.447(11) .
N5 C12 1.463(12) .
N6 C20 1.306(10) .
N6 C21 1.362(11) .
N6 C19 1.483(11) .
N7 C20 1.318(10) .
N7 C22 1.414(11) .
N7 C23 1.470(10) .
N8 C23 1.308(11) .
N8 C27 1.341(10) .
N9 C29 1.378(11) .
N9 C27 1.392(11) .
N9 H9A 0.8600 .
N10 C28 1.327(13) .
N10 C30 1.440(12) .
N10 C31 1.460(12) .
N11 C39 1.334(10) .
N11 C40 1.393(11) .
N11 C76 1.470(11) .
N12 C39 1.329(10) .
N12 C41 1.387(10) .
N12 C42 1.451(11) .
N13 C42 1.325(11) .
N13 C46 1.338(10) .
N14 C46 1.360(10) .
N14 C48 1.389(10) .
N14 H14A 0.8600 .
N15 C47 1.339(12) .
N15 C49 1.408(10) .
N15 C50 1.446(11) .
N16 C58 1.336(11) .
N16 C59 1.371(11) .
N16 C57 1.500(11) .
N17 C58 1.337(11) .
N17 C60 1.378(11) .
N17 C61 1.411(11) .
N18 C65 1.334(11) .
N18 C61 1.343(10) .
N19 C65 1.371(11) .
N19 C67 1.378(11) .
N19 H19C 0.8600 .
N20 C66 1.363(12) .
N20 C68 1.439(12) .
N20 C69 1.488(11) .
C1 H1A 0.9300 .
C2 C3 1.328(14) .
C2 H2A 0.9300 .
C3 H3A 0.9300 .
C4 C5 1.349(13) .
C5 C6 1.363(14) .
C5 H5A 0.9300 .
C6 C7 1.373(14) .
C6 H6A 0.9300 .
C7 C8 1.398(13) .
C7 H7A 0.9300 .
C9 H9B 0.9300 .
C10 C11 1.371(12) .
C10 H10A 0.9300 .
C11 H11A 0.9300 .
C12 C13 1.539(12) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C18 1.382(12) .
C13 C14 1.389(12) .
C14 C15 1.372(12) .
C14 H14B 0.9300 .
C15 C16 1.384(13) .
C15 H15A 0.9300 .
C16 C17 1.410(12) .
C16 C19 1.505(12) .
C17 C18 1.384(12) .
C17 H17A 0.9300 .
C18 H18A 0.9300 .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 H20A 0.9300 .
C21 C22 1.336(12) .
C21 H21A 0.9300 .
C22 H22A 0.9300 .
C23 C24 1.363(12) .
C24 C25 1.413(13) .
C24 H24A 0.9300 .
C25 C26 1.377(13) .
C25 H25A 0.9300 .
C26 C27 1.369(12) .
C26 H26A 0.9300 .
C28 H28A 0.9300 .
C29 C30 1.342(13) .
C29 H29A 0.9300 .
C30 H30A 0.9300 .
C31 C32 1.521(14) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 C33 1.392(14) .
C32 C37 1.412(13) .
C33 C34 1.360(14) .
C33 H33A 0.9300 .
C34 C35 1.383(13) .
C34 H34A 0.9300 .
C35 C36 1.440(14) .
C35 C38 1.532(14) .
C36 C37 1.357(13) .
C36 H36A 0.9300 .
C37 H37A 0.9300 .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C39 H39A 0.9300 .
C40 C41 1.312(12) .
C40 H40A 0.9300 .
C41 H41A 0.9300 .
C42 C43 1.391(12) .
C43 C44 1.356(13) .
C43 H43A 0.9300 .
C44 C45 1.365(13) .
C44 H44A 0.9300 .
C45 C46 1.400(12) .
C45 H45A 0.9300 .
C47 H47A 0.9300 .
C48 C49 1.325(12) .
C48 H48A 0.9300 .
C49 H49A 0.9300 .
C50 C51 1.536(13) .
C50 H50A 0.9700 .
C50 H50B 0.9700 .
C51 C52 1.389(13) .
C51 C56 1.399(12) .
C52 C53 1.357(14) .
C52 H52A 0.9300 .
C53 C54 1.402(13) .
C53 H53A 0.9300 .
C54 C55 1.361(12) .
C54 C57 1.509(13) .
C55 C56 1.398(13) .
C55 H55A 0.9300 .
C56 H56A 0.9300 .
C57 H57A 0.9700 .
C57 H57B 0.9700 .
C58 H58A 0.9300 .
C59 C60 1.356(12) .
C59 H59A 0.9300 .
C60 H60A 0.9300 .
C61 C62 1.363(12) .
C62 C63 1.401(13) .
C62 H62A 0.9300 .
C63 C64 1.415(13) .
C63 H63A 0.9300 .
C64 C65 1.386(13) .
C64 H64A 0.9300 .
C66 H66A 0.9300 .
C67 C68 1.339(13) .
C67 H67A 0.9300 .
C68 H68A 0.9300 .
C69 C70 1.513(12) .
C69 H69A 0.9700 .
C69 H69B 0.9700 .
C70 C75 1.386(12) .
C70 C71 1.392(12) .
C71 C72 1.390(13) .
C71 H71A 0.9300 .
C72 C73 1.390(12) .
C72 H72A 0.9300 .
C73 C74 1.375(12) .
C73 C76 1.501(12) .
C74 C75 1.400(12) .
C74 H74A 0.9300 .
C75 H75A 0.9300 .
C76 H76A 0.9700 .
C76 H76B 0.9700 .
C77 C81 1.360(12) 2_665
C77 C78 1.431(11) .
C77 H77A 0.9300 .
C78 C78 1.424(16) 2_665
C78 C79 1.457(12) .
C79 C80 1.356(11) .
C80 C81 1.426(12) .
C80 H80A 0.9300 .
C81 C77 1.360(12) 2_665
C81 H81A 0.9300 .
C82 C83 1.32(3) .
C82 C91 1.45(2) .
C83 C84 1.44(3) .
C83 H83A 0.9300 .
C84 C85 1.35(2) .
C84 H84A 0.9300 .
C85 C86 1.448(18) .
C85 H85A 0.9300 .
C86 C87 1.426(17) .
C86 C91 1.424(15) .
C87 C88 1.325(16) .
C88 C89 1.389(17) .
C88 H88A 0.9300 .
C89 C90 1.348(19) .
C89 H89A 0.9300 .
C90 C91 1.388(18) .
C90 H90A 0.9300 .
C92 C93 1.395(9) .
C92 C101 1.403(8) .
C93 C94 1.385(9) .
C93 H93A 0.9300 .
C94 C95 1.375(9) .
C94 H94A 0.9300 .
C95 C96 1.396(9) .
C95 H95A 0.9300 .
C96 C97 1.391(8) .
C96 C101 1.416(8) .
C97 C98 1.409(9) .
C98 C99 1.397(9) .
C98 H98A 0.9300 .
C99 C100 1.400(9) .
C99 H99A 0.9300 .
C100 C101 1.407(9) .
C100 H10B 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C3 N2 C1 N1 2.9(9) . .
C4 N2 C1 N1 -179.5(7) . .
C2 N1 C1 N2 -2.9(10) . .
C38 N1 C1 N2 175.1(8) . .
C1 N1 C2 C3 1.8(10) . .
C38 N1 C2 C3 -176.2(9) . .
N1 C2 C3 N2 0.0(10) . .
C1 N2 C3 C2 -1.9(10) . .
C4 N2 C3 C2 -179.3(8) . .
C8 N3 C4 C5 0.4(13) . .
C8 N3 C4 N2 179.2(7) . .
C1 N2 C4 N3 5.8(12) . .
C3 N2 C4 N3 -177.1(8) . .
C1 N2 C4 C5 -175.4(9) . .
C3 N2 C4 C5 1.7(14) . .
N3 C4 C5 C6 -0.1(15) . .
N2 C4 C5 C6 -178.7(8) . .
C4 C5 C6 C7 -0.6(15) . .
C5 C6 C7 C8 1.0(15) . .
C4 N3 C8 N4 -179.9(7) . .
C4 N3 C8 C7 0.0(12) . .
C10 N4 C8 N3 5.8(12) . .
C10 N4 C8 C7 -174.1(9) . .
C6 C7 C8 N3 -0.7(14) . .
C6 C7 C8 N4 179.3(9) . .
C11 N5 C9 O1 -2.3(14) . .
C12 N5 C9 O1 -167.7(9) . .
C8 N4 C10 C11 171.1(9) . .
N4 C10 C11 N5 1.0(15) . .
C9 N5 C11 C10 57.4(12) . .
C12 N5 C11 C10 -136.6(9) . .
C9 N5 C12 C13 -124.6(9) . .
C11 N5 C12 C13 69.1(10) . .
N5 C12 C13 C18 -96.5(10) . .
N5 C12 C13 C14 85.6(10) . .
C18 C13 C14 C15 0.1(13) . .
C12 C13 C14 C15 178.1(9) . .
C13 C14 C15 C16 -0.6(15) . .
C14 C15 C16 C17 1.5(14) . .
C14 C15 C16 C19 177.1(9) . .
C15 C16 C17 C18 -1.9(13) . .
C19 C16 C17 C18 -177.5(8) . .
C14 C13 C18 C17 -0.6(12) . .
C12 C13 C18 C17 -178.5(8) . .
C16 C17 C18 C13 1.5(13) . .
C20 N6 C19 C16 -96.0(10) . .
C21 N6 C19 C16 81.5(11) . .
C15 C16 C19 N6 -73.6(11) . .
C17 C16 C19 N6 101.9(10) . .
C21 N6 C20 N7 -0.7(10) . .
C19 N6 C20 N7 177.1(7) . .
C22 N7 C20 N6 0.4(9) . .
C23 N7 C20 N6 178.5(7) . .
C20 N6 C21 C22 0.7(10) . .
C19 N6 C21 C22 -177.1(8) . .
N6 C21 C22 N7 -0.4(10) . .
C20 N7 C22 C21 0.0(9) . .
C23 N7 C22 C21 -178.0(8) . .
C27 N8 C23 C24 2.4(13) . .
C27 N8 C23 N7 -178.9(7) . .
C20 N7 C23 N8 9.5(11) . .
C22 N7 C23 N8 -172.8(7) . .
C20 N7 C23 C24 -171.8(8) . .
C22 N7 C23 C24 5.9(12) . .
N8 C23 C24 C25 -2.8(14) . .
N7 C23 C24 C25 178.6(7) . .
C23 C24 C25 C26 1.6(13) . .
C24 C25 C26 C27 -0.3(13) . .
C23 N8 C27 C26 -0.8(12) . .
C23 N8 C27 N9 -179.7(7) . .
C25 C26 C27 N8 -0.1(13) . .
C25 C26 C27 N9 178.8(8) . .
C29 N9 C27 N8 -9.5(12) . .
C29 N9 C27 C26 171.5(8) . .
C30 N10 C28 O2 3.0(19) . .
C31 N10 C28 O2 178.7(11) . .
C27 N9 C29 C30 174.5(9) . .
N9 C29 C30 N10 -0.9(17) . .
C28 N10 C30 C29 32.5(16) . .
C31 N10 C30 C29 -143.4(10) . .
C28 N10 C31 C32 -96.6(11) . .
C30 N10 C31 C32 79.5(11) . .
N10 C31 C32 C33 83.4(11) . .
N10 C31 C32 C37 -96.6(11) . .
C37 C32 C33 C34 2.5(14) . .
C31 C32 C33 C34 -177.5(8) . .
C32 C33 C34 C35 -1.8(15) . .
C33 C34 C35 C36 0.4(14) . .
C33 C34 C35 C38 178.6(9) . .
C34 C35 C36 C37 0.3(14) . .
C38 C35 C36 C37 -177.9(9) . .
C35 C36 C37 C32 0.4(13) . .
C33 C32 C37 C36 -1.8(13) . .
C31 C32 C37 C36 178.2(8) . .
C1 N1 C38 C35 -95.7(10) . .
C2 N1 C38 C35 82.0(12) . .
C34 C35 C38 N1 -83.9(11) . .
C36 C35 C38 N1 94.3(10) . .
C41 N12 C39 N11 0.3(9) . .
C42 N12 C39 N11 -177.8(7) . .
C40 N11 C39 N12 -1.2(9) . .
C76 N11 C39 N12 -177.7(8) . .
C39 N11 C40 C41 1.6(10) . .
C76 N11 C40 C41 178.1(8) . .
N11 C40 C41 N12 -1.4(10) . .
C39 N12 C41 C40 0.7(10) . .
C42 N12 C41 C40 178.7(8) . .
C46 N13 C42 C43 -0.7(12) . .
C46 N13 C42 N12 178.2(7) . .
C39 N12 C42 N13 -3.5(11) . .
C41 N12 C42 N13 178.8(8) . .
C39 N12 C42 C43 175.4(8) . .
C41 N12 C42 C43 -2.3(13) . .
N13 C42 C43 C44 2.1(14) . .
N12 C42 C43 C44 -176.7(8) . .
C42 C43 C44 C45 -2.8(14) . .
C43 C44 C45 C46 2.3(14) . .
C42 N13 C46 N14 178.3(7) . .
C42 N13 C46 C45 0.1(12) . .
C48 N14 C46 N13 -1.5(13) . .
C48 N14 C46 C45 176.8(8) . .
C44 C45 C46 N13 -0.9(13) . .
C44 C45 C46 N14 -179.1(8) . .
C49 N15 C47 O3 3.2(16) . .
C50 N15 C47 O3 171.7(10) . .
C46 N14 C48 C49 -177.9(9) . .
N14 C48 C49 N15 0.2(15) . .
C47 N15 C49 C48 -60.3(13) . .
C50 N15 C49 C48 130.8(10) . .
C47 N15 C50 C51 126.3(9) . .
C49 N15 C50 C51 -64.6(10) . .
N15 C50 C51 C52 119.2(9) . .
N15 C50 C51 C56 -64.3(11) . .
C56 C51 C52 C53 1.4(15) . .
C50 C51 C52 C53 178.0(9) . .
C51 C52 C53 C54 -2.4(17) . .
C52 C53 C54 C55 2.5(15) . .
C52 C53 C54 C57 -178.1(10) . .
C53 C54 C55 C56 -1.8(14) . .
C57 C54 C55 C56 178.9(9) . .
C54 C55 C56 C51 0.8(14) . .
C52 C51 C56 C55 -0.6(14) . .
C50 C51 C56 C55 -177.2(8) . .
C58 N16 C57 C54 87.6(11) . .
C59 N16 C57 C54 -88.6(11) . .
C55 C54 C57 N16 56.2(12) . .
C53 C54 C57 N16 -123.1(10) . .
C59 N16 C58 N17 -1.2(10) . .
C57 N16 C58 N17 -177.8(8) . .
C60 N17 C58 N16 0.4(9) . .
C61 N17 C58 N16 -179.9(7) . .
C58 N16 C59 C60 1.4(10) . .
C57 N16 C59 C60 178.2(8) . .
N16 C59 C60 N17 -1.1(10) . .
C58 N17 C60 C59 0.5(10) . .
C61 N17 C60 C59 -179.2(8) . .
C65 N18 C61 C62 2.2(13) . .
C65 N18 C61 N17 179.4(7) . .
C58 N17 C61 N18 -0.6(11) . .
C60 N17 C61 N18 178.9(8) . .
C58 N17 C61 C62 176.7(8) . .
C60 N17 C61 C62 -3.7(13) . .
N18 C61 C62 C63 -0.6(13) . .
N17 C61 C62 C63 -177.6(8) . .
C61 C62 C63 C64 -0.6(13) . .
C62 C63 C64 C65 0.1(13) . .
C61 N18 C65 N19 177.3(8) . .
C61 N18 C65 C64 -2.7(12) . .
C67 N19 C65 N18 1.1(13) . .
C67 N19 C65 C64 -178.9(8) . .
C63 C64 C65 N18 1.7(13) . .
C63 C64 C65 N19 -178.4(8) . .
C68 N20 C66 O4 4.9(17) . .
C69 N20 C66 O4 -177.6(10) . .
C65 N19 C67 C68 -175.2(10) . .
N19 C67 C68 N20 2.7(17) . .
C66 N20 C68 C67 -39.5(15) . .
C69 N20 C68 C67 142.9(10) . .
C66 N20 C69 C70 102.8(10) . .
C68 N20 C69 C70 -79.4(10) . .
N20 C69 C70 C75 -81.7(10) . .
N20 C69 C70 C71 95.9(10) . .
C75 C70 C71 C72 2.8(13) . .
C69 C70 C71 C72 -174.8(8) . .
C70 C71 C72 C73 -0.9(13) . .
C71 C72 C73 C74 -2.2(12) . .
C71 C72 C73 C76 176.9(8) . .
C72 C73 C74 C75 3.3(13) . .
C76 C73 C74 C75 -175.8(8) . .
C71 C70 C75 C74 -1.7(13) . .
C69 C70 C75 C74 176.0(8) . .
C73 C74 C75 C70 -1.4(13) . .
C39 N11 C76 C73 89.5(10) . .
C40 N11 C76 C73 -86.4(11) . .
C74 C73 C76 N11 87.0(10) . .
C72 C73 C76 N11 -92.0(10) . .
C81 C77 C78 C78 0.3(15) 2_665 2_665
C81 C77 C78 C79 179.2(8) 2_665 .
C78 C78 C79 C80 -1.5(14) 2_665 .
C77 C78 C79 C80 179.6(8) . .
C78 C78 C79 S1 -179.8(8) 2_665 .
C77 C78 C79 S1 1.2(11) . .
O7 S1 C79 C80 -5.2(8) . .
O6 S1 C79 C80 -123.8(7) . .
O5 S1 C79 C80 116.7(7) . .
O7 S1 C79 C78 173.2(7) . .
O6 S1 C79 C78 54.7(7) . .
O5 S1 C79 C78 -64.9(7) . .
C78 C79 C80 C81 1.1(13) . .
S1 C79 C80 C81 179.4(7) . .
C79 C80 C81 C77 -0.2(14) . 2_665
O10 S2 C82 C83 -118.9(16) . .
O9 S2 C82 C83 116.7(17) . .
O8 S2 C82 C83 -2.0(17) . .
O10 S2 C82 C91 69.3(14) . .
O9 S2 C82 C91 -55.1(13) . .
O8 S2 C82 C91 -173.8(10) . .
C91 C82 C83 C84 -5(3) . .
S2 C82 C83 C84 -176.4(13) . .
C82 C83 C84 C85 3(3) . .
C83 C84 C85 C86 -3(2) . .
C84 C85 C86 C87 -176.6(12) . .
C84 C85 C86 C91 4.5(18) . .
C91 C86 C87 C88 3.4(16) . .
C85 C86 C87 C88 -175.5(11) . .
C91 C86 C87 S3 -170.6(8) . .
C85 C86 C87 S3 10.5(16) . .
O13 S3 C87 C88 -1.5(12) . .
O11 S3 C87 C88 -123.1(10) . .
O12 S3 C87 C88 120.2(11) . .
O13 S3 C87 C86 172.8(10) . .
O11 S3 C87 C86 51.1(11) . .
O12 S3 C87 C86 -65.5(11) . .
C86 C87 C88 C89 -2.9(17) . .
S3 C87 C88 C89 171.4(9) . .
C87 C88 C89 C90 0.2(19) . .
C88 C89 C90 C91 1.9(19) . .
C89 C90 C91 C86 -1.2(17) . .
C89 C90 C91 C82 -177.9(12) . .
C87 C86 C91 C90 -1.4(15) . .
C85 C86 C91 C90 177.6(10) . .
C87 C86 C91 C82 175.5(10) . .
C85 C86 C91 C82 -5.5(16) . .
C83 C82 C91 C90 -177.5(15) . .
S2 C82 C91 C90 -5.7(16) . .
C83 C82 C91 C86 6(2) . .
S2 C82 C91 C86 177.5(8) . .
O15 S4 C92 C93 9(2) . .
O16 S4 C92 C93 -114.7(19) . .
O14 S4 C92 C93 126.7(19) . .
O15 S4 C92 C101 -177.3(18) . .
O16 S4 C92 C101 59(2) . .
O14 S4 C92 C101 -59(2) . .
C101 C92 C93 C94 1(4) . .
S4 C92 C93 C94 175.3(19) . .
C92 C93 C94 C95 3(4) . .
C93 C94 C95 C96 -9(4) . .
C94 C95 C96 C97 176(2) . .
C94 C95 C96 C101 9(4) . .
C95 C96 C97 C98 -166(2) . .
C101 C96 C97 C98 1(4) . .
C95 C96 C97 S5 -2(3) . .
C101 C96 C97 S5 164.6(19) . .
O17 S5 C97 C96 -65(2) . .
O19 S5 C97 C96 176(2) . .
O18 S5 C97 C96 58(2) . .
O17 S5 C97 C98 100.3(17) . .
O19 S5 C97 C98 -19.2(18) . .
O18 S5 C97 C98 -137.1(17) . .
C96 C97 C98 C99 -10(4) . .
S5 C97 C98 C99 -176.0(19) . .
C97 C98 C99 C100 10(4) . .
C98 C99 C100 C101 0(4) . .
C93 C92 C101 C100 179(2) . .
S4 C92 C101 C100 5(3) . .
C93 C92 C101 C96 -1(4) . .
S4 C92 C101 C96 -174.7(19) . .
C99 C100 C101 C92 171(2) . .
C99 C100 C101 C96 -10(4) . .
C97 C96 C101 C92 -171(2) . .
C95 C96 C101 C92 -4(4) . .
C97 C96 C101 C100 9(4) . .
C95 C96 C101 C100 176(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 0.052 0.126 0.625 78 8 ' '
2 0.000 0.500 0.500 90 5 ' '
3 -0.052 0.874 0.375 78 7 ' '
4 0.255 0.066 0.889 103 11 ' '
5 0.208 0.335 0.297 17 11 ' '
6 0.313 0.131 0.180 10 7 ' '
7 0.438 0.612 0.825 18 1 ' '
8 0.500 0.500 0.500 60 24 ' '
9 0.561 0.388 0.175 18 0 ' '
10 0.745 0.934 0.111 103 10 ' '
11 0.686 0.869 0.820 10 8 ' '
12 0.792 0.665 0.703 17 10 ' '
