#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/16/7221683.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_7221683
loop_
_publ_author_name
'Mouchaham, Georges'
'Gualino, Marion'
'Roques, Nans'
'Duhayon, Carine'
'Brandès, Stéphane'
'Sutter, Jean-Pascal'
_publ_section_title
;
 Supramolecular open-framework architectures based on dicarboxylate H-bond
 acceptors and polytopic cations with three/four N--H+donor units
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              8906
_journal_paper_doi               10.1039/C5CE01070E
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C25 H28 N4 O4, 2(C2 O4), 5(H2 O)'
_chemical_formula_sum            'C29 H38 N4 O17'
_chemical_formula_weight         714.64
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2015-07-03 deposited with the CCDC.
2015-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            40
_cell_length_a                   38.2977(5)
_cell_length_b                   38.2977(5)
_cell_length_c                   22.9827(4)
_cell_measurement_reflns_used    29151
_cell_measurement_temperature    110
_cell_measurement_theta_max      72
_cell_measurement_theta_min      3
_cell_volume                     33709.0(9)
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_collection       'Gemini, (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       47
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       28
_diffrn_reflns_number            171562
_diffrn_reflns_theta_full        71.740
_diffrn_reflns_theta_max         71.740
_diffrn_reflns_theta_min         3.218
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.008
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             15040
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_platon_squeeze_details
;
The squeeze output implies that 1886 electrons were removed 
from the unit cell contents, which can be associated to 
1886/16=12 water molecules in the asymmetric unit 
(Space group I 41/a, general multiplicity = 16) and 
around 5 water molecules in the overall formulation. 
The contribution of those disordered water molecules were 
included in the formula weight, density, and other calculations.
;
_refine_diff_density_max         0.43
_refine_diff_density_min         -0.44
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0691
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1014
_refine_ls_number_reflns         13902
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0743
_refine_ls_shift/su_max          0.0007954
_refine_ls_shift/su_mean         0.0001076
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 15.8 20.2 14.0 3.72 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0838
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.0803
_reflns_limit_h_max              33
_reflns_limit_h_min              -32
_reflns_limit_k_max              47
_reflns_limit_k_min              0
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                14619
_reflns_number_total             16442
_reflns_threshold_expression     I>2.0σ(I)
_oxford_refine_ls_r_factor_ref   0.0711
_oxford_reflns_number_all        16375
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            c5ce01070e2.cif
_cod_data_source_block           cpd4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7221680--7221684.cif.
;
_cod_original_cell_volume        33709.0(8)
_cod_original_sg_symbol_H-M      'I 41/a '
_cod_database_code               7221683
#BEGIN Tags that were not found in dictionaries:
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
RIDE C   (  22,X'S) H   ( 221,X'S) H   ( 222,X'S) 
RIDE C   (  25,X'S) H   ( 251,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) 
RIDE N   (  27,X'S) H   ( 271,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) 
RIDE C   (  29,X'S) H   ( 291,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) H   ( 302,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) 
RIDE N   (  35,X'S) H   ( 351,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) 
RIDE C   (  37,X'S) H   ( 371,X'S) 
RIDE C   (  38,X'S) H   ( 382,X'S) H   ( 381,X'S) 
RIDE C   (  41,X'S) H   ( 411,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) 
RIDE N   (  43,X'S) H   ( 431,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) 
RIDE C   (  45,X'S) H   ( 451,X'S) 
RIDE C   (  46,X'S) H   ( 461,X'S) H   ( 462,X'S) 
RIDE C   (  49,X'S) H   ( 491,X'S) 
RIDE C   (  50,X'S) H   ( 501,X'S) 
RIDE N   (  51,X'S) H   ( 511,X'S) 
RIDE C   (  52,X'S) H   ( 521,X'S) 
RIDE C   (  53,X'S) H   ( 531,X'S) 
RIDE C   (  55,X'S) H   ( 551,X'S) H   ( 552,X'S) 
RIDE C   (  58,X'S) H   ( 581,X'S) 
RIDE C   (  59,X'S) H   ( 591,X'S) 
RIDE N   (  60,X'S) H   ( 601,X'S) 
RIDE C   (  61,X'S) H   ( 611,X'S) 
RIDE C   (  62,X'S) H   ( 621,X'S) 
RIDE C   (  63,X'S) H   ( 631,X'S) H   ( 632,X'S) 
RIDE C   (  66,X'S) H   ( 661,X'S) 
RIDE C   (  67,X'S) H   ( 671,X'S) 
RIDE N   (  68,X'S) H   ( 681,X'S) 
RIDE C   (  69,X'S) H   ( 691,X'S) 
RIDE C   (  70,X'S) H   ( 701,X'S) 
RIDE C   (  71,X'S) H   ( 711,X'S) H   ( 712,X'S) 
RIDE C   (  74,X'S) H   ( 741,X'S) 
RIDE C   (  75,X'S) H   ( 751,X'S) 
RIDE N   (  76,X'S) H   ( 761,X'S) 
RIDE C   (  77,X'S) H   ( 771,X'S) 
RIDE C   (  78,X'S) H   ( 781,X'S) 
RIDE C   (  79,X'S) H   ( 791,X'S) H   ( 792,X'S) 
RIDE C   (  82,X'S) H   ( 821,X'S) 
RIDE C   (  83,X'S) H   ( 831,X'S) 
RIDE N   (  84,X'S) H   ( 841,X'S) 
RIDE C   (  85,X'S) H   ( 851,X'S) 
RIDE C   (  86,X'S) H   ( 861,X'S) 
RIDE C   (  88,X'S) H   ( 882,X'S) H   ( 881,X'S) 
RIDE C   (  91,X'S) H   ( 911,X'S) 
RIDE C   (  92,X'S) H   ( 921,X'S) 
RIDE N   (  93,X'S) H   ( 931,X'S) 
RIDE C   (  94,X'S) H   ( 941,X'S) 
RIDE C   (  95,X'S) H   ( 951,X'S) 
RIDE C   (  96,X'S) H   ( 961,X'S) H   ( 962,X'S) 
RIDE C   (  99,X'S) H   ( 991,X'S) 
RIDE C   ( 100,X'S) H   (1001,X'S) 
RIDE N   ( 101,X'S) H   (1011,X'S) 
RIDE C   ( 102,X'S) H   (1021,X'S) 
RIDE C   ( 103,X'S) H   (1031,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z+1/2
-x+1/2,-y+1/2,-z+1/2
y+3/4,-x+3/4,z+3/4
-y+3/4,x+3/4,-z+3/4
y+5/4,-x+5/4,z+5/4
-y+5/4,x+5/4,-z+5/4
x+1/2,y,-z+1/2
-x+1/2,-y,z+1/2
x+1,y+1/2,-z+1
-x+1,-y+1/2,z+1
-y+3/4,x+1/4,z+1/4
y+3/4,-x+1/4,-z+1/4
-y+5/4,x+3/4,z+3/4
y+5/4,-x+3/4,-z+3/4
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C1 C 0.36002(5) 0.45024(5) 0.52992(8) 0.0355 1.0000 Uani . .
O1 O 0.36785(4) 0.44570(5) 0.58264(6) 0.0471 1.0000 Uani . .
C2 C 0.32078(5) 0.45602(5) 0.51673(7) 0.0289 1.0000 Uani . .
O2 O 0.38074(4) 0.45059(5) 0.48868(6) 0.0508 1.0000 Uani . .
C3 C 0.53071(6) 0.35230(6) 1.02597(9) 0.0436 1.0000 Uani . .
O3 O 0.30092(4) 0.45869(4) 0.55949(6) 0.0363 1.0000 Uani . .
C4 C 0.57039(6) 0.35139(5) 1.01161(8) 0.0349 1.0000 Uani . .
O4 O 0.31203(4) 0.45758(4) 0.46381(6) 0.0375 1.0000 Uani . .
C5 C 0.37742(5) 0.44270(5) 0.98379(8) 0.0323 1.0000 Uani . .
O5 O 0.50981(4) 0.35227(6) 0.98486(7) 0.0626 1.0000 Uani . .
C6 C 0.33788(5) 0.43955(5) 0.97171(8) 0.0344 1.0000 Uani . .
O6 O 0.52322(4) 0.35261(5) 1.07927(7) 0.0593 1.0000 Uani . .
C7 C 0.51970(5) 0.35499(5) 0.48698(8) 0.0301 1.0000 Uani . .
O7 O 0.57939(4) 0.35447(4) 0.95921(6) 0.0425 1.0000 Uani . .
C8 C 0.55930(5) 0.35493(6) 0.47415(8) 0.0363 1.0000 Uani . .
O8 O 0.59100(4) 0.34770(4) 1.05357(6) 0.0440 1.0000 Uani . .
C9 C 0.49385(5) 0.49009(6) 0.76493(8) 0.0374 1.0000 Uani . .
O9 O 0.38648(4) 0.44633(5) 1.03613(6) 0.0449 1.0000 Uani . .
C10 C 0.50326(5) 0.52909(5) 0.75584(7) 0.0292 1.0000 Uani . .
O10 O 0.39735(4) 0.44185(4) 0.94106(6) 0.0402 1.0000 Uani . .
O11 O 0.31790(4) 0.43704(6) 1.01331(7) 0.0630 1.0000 Uani . .
O12 O 0.32856(4) 0.43983(4) 0.91893(6) 0.0437 1.0000 Uani . .
O13 O 0.51072(4) 0.35317(4) 0.53953(6) 0.0419 1.0000 Uani . .
O14 O 0.49993(4) 0.35669(4) 0.44411(6) 0.0367 1.0000 Uani . .
O15 O 0.57963(4) 0.35853(6) 0.51543(7) 0.0635 1.0000 Uani . .
O16 O 0.56818(4) 0.35152(5) 0.42143(6) 0.0452 1.0000 Uani . .
O17 O 0.48882(5) 0.48052(4) 0.81683(6) 0.0457 1.0000 Uani . .
O18 O 0.49185(5) 0.47101(4) 0.72167(6) 0.0586 1.0000 Uani . .
O19 O 0.50876(4) 0.54663(4) 0.80072(6) 0.0368 1.0000 Uani . .
O20 O 0.50462(4) 0.53976(4) 0.70405(5) 0.0357 1.0000 Uani . .
C21 C 0.59215(5) 0.45571(5) 0.85241(7) 0.0259 1.0000 Uani . .
C22 C 0.61256(5) 0.43173(5) 0.89368(7) 0.0304 1.0000 Uani . .
O23 O 0.63364(4) 0.45480(3) 0.92947(5) 0.0349 1.0000 Uani . .
C24 C 0.64725(5) 0.44276(5) 0.97939(7) 0.0281 1.0000 Uani . .
C25 C 0.66768(5) 0.46681(5) 1.01038(8) 0.0319 1.0000 Uani . .
C26 C 0.68203(5) 0.45660(5) 1.06233(8) 0.0320 1.0000 Uani . .
N27 N 0.67635(4) 0.42446(5) 1.08313(6) 0.0339 1.0000 Uani . .
C28 C 0.65716(5) 0.40125(5) 1.05374(8) 0.0333 1.0000 Uani . .
C29 C 0.64201(5) 0.40936(5) 1.00134(7) 0.0302 1.0000 Uani . .
C30 C 0.61832(4) 0.47610(5) 0.81521(7) 0.0244 1.0000 Uani . .
O31 O 0.59849(3) 0.49732(3) 0.77474(5) 0.0259 1.0000 Uani . .
C32 C 0.61516(4) 0.51006(4) 0.72802(7) 0.0211 1.0000 Uani . .
C33 C 0.65104(4) 0.50713(4) 0.71798(7) 0.0229 1.0000 Uani . .
C34 C 0.66440(4) 0.52016(4) 0.66687(7) 0.0246 1.0000 Uani . .
N35 N 0.64366(4) 0.53527(4) 0.62703(6) 0.0254 1.0000 Uani . .
C36 C 0.60935(5) 0.53947(5) 0.63680(7) 0.0280 1.0000 Uani . .
C37 C 0.59426(5) 0.52738(5) 0.68694(7) 0.0271 1.0000 Uani . .
C38 C 0.56793(5) 0.43362(5) 0.81444(7) 0.0266 1.0000 Uani . .
O39 O 0.58983(3) 0.41162(3) 0.77855(5) 0.0284 1.0000 Uani . .
C40 C 0.57527(5) 0.39695(5) 0.73133(7) 0.0257 1.0000 Uani . .
C41 C 0.59855(5) 0.38218(5) 0.69169(8) 0.0344 1.0000 Uani . .
C42 C 0.58532(5) 0.36799(6) 0.64111(8) 0.0380 1.0000 Uani . .
N43 N 0.55101(4) 0.36753(4) 0.63076(6) 0.0298 1.0000 Uani . .
C44 C 0.52824(5) 0.38051(5) 0.66942(7) 0.0276 1.0000 Uani . .
C45 C 0.53924(5) 0.39569(5) 0.72044(7) 0.0256 1.0000 Uani . .
C46 C 0.56963(5) 0.48110(5) 0.88771(7) 0.0315 1.0000 Uani . .
O47 O 0.54689(4) 0.45979(4) 0.92341(5) 0.0381 1.0000 Uani . .
C48 C 0.54010(5) 0.46816(5) 0.97872(7) 0.0294 1.0000 Uani . .
C49 C 0.55060(5) 0.49854(5) 1.00633(8) 0.0335 1.0000 Uani . .
C50 C 0.54073(6) 0.50351(6) 1.06315(8) 0.0421 1.0000 Uani . .
N51 N 0.52152(5) 0.47978(5) 1.09167(7) 0.0417 1.0000 Uani . .
C52 C 0.51149(6) 0.45018(6) 1.06629(9) 0.0421 1.0000 Uani . .
C53 C 0.52026(5) 0.44357(6) 1.00940(8) 0.0381 1.0000 Uani . .
C54 C 0.39683(5) 0.54962(5) 0.60504(7) 0.0316 1.0000 Uani . .
C55 C 0.42209(5) 0.56996(6) 0.64383(7) 0.0368 1.0000 Uani . .
O56 O 0.40046(4) 0.59164(4) 0.68055(5) 0.0432 1.0000 Uani . .
C57 C 0.41399(5) 0.60430(5) 0.73029(7) 0.0331 1.0000 Uani . .
C58 C 0.44796(5) 0.59920(5) 0.74904(8) 0.0332 1.0000 Uani . .
C59 C 0.45746(5) 0.61251(5) 0.80222(8) 0.0341 1.0000 Uani . .
N60 N 0.43485(4) 0.63056(5) 0.83532(7) 0.0361 1.0000 Uani . .
C61 C 0.40200(5) 0.63642(6) 0.81694(8) 0.0375 1.0000 Uani . .
C62 C 0.39070(5) 0.62387(6) 0.76463(8) 0.0377 1.0000 Uani . .
C63 C 0.41790(5) 0.52432(5) 0.56680(7) 0.0288 1.0000 Uani . .
O64 O 0.44091(3) 0.54524(3) 0.53127(5) 0.0297 1.0000 Uani . .
C65 C 0.45637(4) 0.52953(5) 0.48579(7) 0.0243 1.0000 Uani . .
C66 C 0.47509(5) 0.55157(5) 0.44847(8) 0.0307 1.0000 Uani . .
C67 C 0.49007(5) 0.53775(5) 0.39942(8) 0.0316 1.0000 Uani . .
N68 N 0.48756(4) 0.50336(4) 0.38792(6) 0.0266 1.0000 Uani . .
C69 C 0.47081(4) 0.48172(5) 0.42439(7) 0.0255 1.0000 Uani . .
C70 C 0.45483(4) 0.49390(5) 0.47406(7) 0.0250 1.0000 Uani . .
C71 C 0.37627(5) 0.57554(5) 0.56730(7) 0.0308 1.0000 Uani . .
O72 O 0.35408(3) 0.55536(4) 0.52942(5) 0.0323 1.0000 Uani . .
C73 C 0.34117(5) 0.57110(5) 0.48165(7) 0.0288 1.0000 Uani . .
C74 C 0.34307(5) 0.60707(5) 0.47119(8) 0.0299 1.0000 Uani . .
C75 C 0.32982(5) 0.61942(5) 0.41939(8) 0.0307 1.0000 Uani . .
N76 N 0.31570(4) 0.59771(4) 0.37993(6) 0.0318 1.0000 Uani . .
C77 C 0.31281(5) 0.56330(5) 0.39022(8) 0.0339 1.0000 Uani . .
C78 C 0.32496(5) 0.54926(6) 0.44139(8) 0.0348 1.0000 Uani . .
C79 C 0.37161(5) 0.52813(6) 0.64237(8) 0.0364 1.0000 Uani . .
O80 O 0.39350(4) 0.50534(4) 0.67694(6) 0.0420 1.0000 Uani . .
C81 C 0.38149(5) 0.49165(5) 0.72648(7) 0.0300 1.0000 Uani . .
C82 C 0.40532(5) 0.47054(5) 0.75684(8) 0.0344 1.0000 Uani . .
C83 C 0.39581(5) 0.45692(5) 0.80895(8) 0.0328 1.0000 Uani . .
N84 N 0.36386(4) 0.46284(4) 0.83084(6) 0.0302 1.0000 Uani . .
C85 C 0.34039(5) 0.48227(5) 0.80164(8) 0.0296 1.0000 Uani . .
C86 C 0.34814(5) 0.49713(5) 0.74896(7) 0.0286 1.0000 Uani . .
C87 C 0.5000 0.2500 0.64750(10) 0.0316 1.0000 Uani S T
C88 C 0.52413(5) 0.27234(5) 0.68525(7) 0.0306 1.0000 Uani . .
O89 O 0.50214(3) 0.29388(3) 0.72158(5) 0.0302 1.0000 Uani . .
C90 C 0.51666(5) 0.30917(4) 0.76837(7) 0.0258 1.0000 Uani . .
C91 C 0.55227(5) 0.30893(4) 0.78072(7) 0.0261 1.0000 Uani . .
C92 C 0.56335(5) 0.32453(5) 0.83146(7) 0.0279 1.0000 Uani . .
N93 N 0.54066(4) 0.33946(4) 0.86832(6) 0.0282 1.0000 Uani . .
C94 C 0.50632(5) 0.34051(5) 0.85639(8) 0.0306 1.0000 Uani . .
C95 C 0.49353(5) 0.32590(5) 0.80653(8) 0.0304 1.0000 Uani . .
C96 C 0.47749(6) 0.27404(6) 0.60934(8) 0.0403 1.0000 Uani . .
O97 O 0.45741(5) 0.25074(4) 0.57248(6) 0.0482 1.0000 Uani . .
C98 C 0.44559(5) 0.26181(5) 0.52119(7) 0.0336 1.0000 Uani . .
C99 C 0.45039(5) 0.29528(5) 0.49874(8) 0.0338 1.0000 Uani . .
C100 C 0.43651(5) 0.30260(6) 0.44512(8) 0.0374 1.0000 Uani . .
N101 N 0.41853(4) 0.27856(5) 0.41493(7) 0.0371 1.0000 Uani . .
C102 C 0.41354(5) 0.24627(5) 0.43616(8) 0.0358 1.0000 Uani . .
C103 C 0.42660(6) 0.23713(5) 0.48910(8) 0.0365 1.0000 Uani . .
H221 H 0.6275 0.4159 0.8707 0.0363 1.0000 Uiso R .
H222 H 0.5963 0.4180 0.9185 0.0360 1.0000 Uiso R .
H251 H 0.6716 0.4899 0.9951 0.0376 1.0000 Uiso R .
H261 H 0.6961 0.4720 1.0842 0.0374 1.0000 Uiso R .
H281 H 0.6544 0.3787 1.0703 0.0383 1.0000 Uiso R .
H291 H 0.6290 0.3921 0.9805 0.0357 1.0000 Uiso R .
H301 H 0.6332 0.4913 0.8397 0.0281 1.0000 Uiso R .
H302 H 0.6322 0.4592 0.7925 0.0284 1.0000 Uiso R .
H331 H 0.6657 0.4961 0.7454 0.0268 1.0000 Uiso R .
H341 H 0.6887 0.5187 0.6590 0.0278 1.0000 Uiso R .
H361 H 0.5964 0.5506 0.6078 0.0322 1.0000 Uiso R .
H371 H 0.5701 0.5303 0.6939 0.0335 1.0000 Uiso R .
H382 H 0.5530 0.4186 0.8392 0.0322 1.0000 Uiso R .
H381 H 0.5530 0.4491 0.7895 0.0329 1.0000 Uiso R .
H411 H 0.6228 0.3826 0.6991 0.0399 1.0000 Uiso R .
H421 H 0.6004 0.3583 0.6126 0.0450 1.0000 Uiso R .
H441 H 0.5040 0.3791 0.6606 0.0317 1.0000 Uiso R .
H451 H 0.5231 0.4053 0.7479 0.0305 1.0000 Uiso R .
H461 H 0.5846 0.4957 0.9130 0.0374 1.0000 Uiso R .
H462 H 0.5553 0.4959 0.8612 0.0379 1.0000 Uiso R .
H491 H 0.5641 0.5159 0.9864 0.0386 1.0000 Uiso R .
H501 H 0.5471 0.5242 1.0832 0.0496 1.0000 Uiso R .
H521 H 0.4977 0.4341 1.0882 0.0494 1.0000 Uiso R .
H531 H 0.5133 0.4226 0.9905 0.0450 1.0000 Uiso R .
H551 H 0.4372 0.5856 0.6193 0.0431 1.0000 Uiso R .
H552 H 0.4364 0.5536 0.6676 0.0425 1.0000 Uiso R .
H581 H 0.4646 0.5868 0.7252 0.0380 1.0000 Uiso R .
H591 H 0.4806 0.6090 0.8160 0.0407 1.0000 Uiso R .
H611 H 0.3870 0.6500 0.8405 0.0433 1.0000 Uiso R .
H621 H 0.3674 0.6281 0.7513 0.0436 1.0000 Uiso R .
H631 H 0.4318 0.5083 0.5911 0.0335 1.0000 Uiso R .
H632 H 0.4013 0.5112 0.5412 0.0342 1.0000 Uiso R .
H661 H 0.4774 0.5762 0.4564 0.0355 1.0000 Uiso R .
H671 H 0.5029 0.5516 0.3726 0.0374 1.0000 Uiso R .
H691 H 0.4701 0.4575 0.4154 0.0291 1.0000 Uiso R .
H701 H 0.4429 0.4783 0.4991 0.0299 1.0000 Uiso R .
H711 H 0.3929 0.5896 0.5438 0.0370 1.0000 Uiso R .
H712 H 0.3620 0.5910 0.5919 0.0371 1.0000 Uiso R .
H741 H 0.3532 0.6225 0.4988 0.0355 1.0000 Uiso R .
H751 H 0.3305 0.6436 0.4109 0.0356 1.0000 Uiso R .
H771 H 0.3022 0.5488 0.3613 0.0397 1.0000 Uiso R .
H781 H 0.3227 0.5248 0.4491 0.0408 1.0000 Uiso R .
H791 H 0.3585 0.5439 0.6686 0.0428 1.0000 Uiso R .
H792 H 0.3551 0.5145 0.6176 0.0428 1.0000 Uiso R .
H821 H 0.4279 0.4662 0.7404 0.0406 1.0000 Uiso R .
H831 H 0.4112 0.4423 0.8302 0.0373 1.0000 Uiso R .
H851 H 0.3180 0.4858 0.8182 0.0341 1.0000 Uiso R .
H861 H 0.3315 0.5109 0.7287 0.0335 1.0000 Uiso R .
H882 H 0.5386 0.2564 0.7094 0.0361 1.0000 Uiso R .
H881 H 0.5395 0.2874 0.6609 0.0359 1.0000 Uiso R .
H911 H 0.5683 0.2978 0.7555 0.0307 1.0000 Uiso R .
H921 H 0.5875 0.3249 0.8410 0.0323 1.0000 Uiso R .
H941 H 0.4911 0.3514 0.8839 0.0360 1.0000 Uiso R .
H951 H 0.4690 0.3267 0.7972 0.0366 1.0000 Uiso R .
H961 H 0.4931 0.2892 0.5851 0.0485 1.0000 Uiso R .
H962 H 0.4619 0.2886 0.6347 0.0492 1.0000 Uiso R .
H991 H 0.4630 0.3122 0.5204 0.0385 1.0000 Uiso R .
H1001 H 0.4388 0.3254 0.4286 0.0435 1.0000 Uiso R .
H1021 H 0.4002 0.2305 0.4140 0.0429 1.0000 Uiso R .
H1031 H 0.4228 0.2143 0.5048 0.0429 1.0000 Uiso R .
H841 H 0.3575 0.4524 0.8645 0.0353 1.0000 Uiso R .
H271 H 0.6863 0.4179 1.1162 0.0402 1.0000 Uiso R .
H1011 H 0.4103 0.2839 0.3799 0.0444 1.0000 Uiso R .
H681 H 0.4957 0.4948 0.3534 0.0304 1.0000 Uiso R .
H511 H 0.5142 0.4848 1.1273 0.0494 1.0000 Uiso R .
H761 H 0.3094 0.6065 0.3457 0.0370 1.0000 Uiso R .
H601 H 0.4421 0.6393 0.8692 0.0423 1.0000 Uiso R .
H931 H 0.5485 0.3479 0.9029 0.0327 1.0000 Uiso R .
H431 H 0.5434 0.3594 0.5959 0.0352 1.0000 Uiso R .
H351 H 0.6533 0.5423 0.5924 0.0292 1.0000 Uiso R .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.3331 0.5567 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 . C1 C2 . 116.02(16) yes
O1 . C1 O2 . 125.85(19) yes
C2 . C1 O2 . 118.13(17) yes
C1 . C2 O3 . 116.71(16) yes
C1 . C2 O4 . 116.90(16) yes
O3 . C2 O4 . 126.39(18) yes
C4 . C3 O5 . 118.01(18) yes
C4 . C3 O6 . 115.45(19) yes
O5 . C3 O6 . 126.5(2) yes
C3 . C4 O7 . 117.95(18) yes
C3 . C4 O8 . 117.01(17) yes
O7 . C4 O8 . 125.0(2) yes
C6 . C5 O9 . 116.75(16) yes
C6 . C5 O10 . 117.23(17) yes
O9 . C5 O10 . 126.01(19) yes
C5 . C6 O11 . 118.50(18) yes
C5 . C6 O12 . 116.66(16) yes
O11 . C6 O12 . 124.8(2) yes
C8 . C7 O13 . 116.85(16) yes
C8 . C7 O14 . 116.50(16) yes
O13 . C7 O14 . 126.64(18) yes
C7 . C8 O15 . 118.18(17) yes
C7 . C8 O16 . 116.55(16) yes
O15 . C8 O16 . 125.27(19) yes
C10 . C9 O17 . 116.25(17) yes
C10 . C9 O18 . 118.38(16) yes
O17 . C9 O18 . 125.4(2) yes
C9 . C10 O19 . 116.50(15) yes
C9 . C10 O20 . 116.71(16) yes
O19 . C10 O20 . 126.79(18) yes
C22 . C21 C30 . 108.49(14) yes
C22 . C21 C38 . 109.31(14) yes
C30 . C21 C38 . 111.13(13) yes
C22 . C21 C46 . 109.83(14) yes
C30 . C21 C46 . 109.91(14) yes
C38 . C21 C46 . 108.17(15) yes
C21 . C22 O23 . 105.61(14) yes
C21 . C22 H221 . 109.5 no
O23 . C22 H221 . 110.6 no
C21 . C22 H222 . 110.6 no
O23 . C22 H222 . 110.1 no
H221 . C22 H222 . 110.3 no
C22 . O23 C24 . 119.40(14) yes
O23 . C24 C25 . 115.14(16) yes
O23 . C24 C29 . 124.81(16) yes
C25 . C24 C29 . 120.05(16) yes
C24 . C25 C26 . 118.57(17) yes
C24 . C25 H251 . 120.3 no
C26 . C25 H251 . 121.1 no
C25 . C26 N27 . 120.56(17) yes
C25 . C26 H261 . 121.0 no
N27 . C26 H261 . 118.5 no
C26 . N27 C28 . 121.35(15) yes
C26 . N27 H271 . 119.8 no
C28 . N27 H271 . 118.8 no
N27 . C28 C29 . 121.70(18) yes
N27 . C28 H281 . 117.7 no
C29 . C28 H281 . 120.6 no
C24 . C29 C28 . 117.76(17) yes
C24 . C29 H291 . 122.0 no
C28 . C29 H291 . 120.2 no
C21 . C30 O31 . 107.54(13) yes
C21 . C30 H301 . 111.1 no
O31 . C30 H301 . 109.7 no
C21 . C30 H302 . 108.2 no
O31 . C30 H302 . 108.1 no
H301 . C30 H302 . 112.1 no
C30 . O31 C32 . 117.92(13) yes
O31 . C32 C33 . 124.81(14) yes
O31 . C32 C37 . 116.03(15) yes
C33 . C32 C37 . 119.17(15) yes
C32 . C33 C34 . 118.52(15) yes
C32 . C33 H331 . 120.7 no
C34 . C33 H331 . 120.8 no
C33 . C34 N35 . 121.25(16) yes
C33 . C34 H341 . 120.3 no
N35 . C34 H341 . 118.5 no
C34 . N35 C36 . 121.09(14) yes
C34 . N35 H351 . 118.6 no
C36 . N35 H351 . 120.3 no
N35 . C36 C37 . 120.86(16) yes
N35 . C36 H361 . 117.1 no
C37 . C36 H361 . 122.0 no
C32 . C37 C36 . 119.00(16) yes
C32 . C37 H371 . 119.9 no
C36 . C37 H371 . 121.1 no
C21 . C38 O39 . 107.21(14) yes
C21 . C38 H382 . 110.1 no
O39 . C38 H382 . 108.8 no
C21 . C38 H381 . 110.2 no
O39 . C38 H381 . 110.4 no
H382 . C38 H381 . 110.1 no
C38 . O39 C40 . 117.62(13) yes
O39 . C40 C41 . 115.61(15) yes
O39 . C40 C45 . 124.52(16) yes
C41 . C40 C45 . 119.87(16) yes
C40 . C41 C42 . 118.39(17) yes
C40 . C41 H411 . 120.2 no
C42 . C41 H411 . 121.3 no
C41 . C42 N43 . 121.11(18) yes
C41 . C42 H421 . 120.7 no
N43 . C42 H421 . 118.2 no
C42 . N43 C44 . 121.14(15) yes
C42 . N43 H431 . 118.5 no
C44 . N43 H431 . 120.3 no
N43 . C44 C45 . 121.51(16) yes
N43 . C44 H441 . 118.1 no
C45 . C44 H441 . 120.4 no
C40 . C45 C44 . 117.91(16) yes
C40 . C45 H451 . 120.3 no
C44 . C45 H451 . 121.8 no
C21 . C46 O47 . 106.32(15) yes
C21 . C46 H461 . 110.0 no
O47 . C46 H461 . 109.6 no
C21 . C46 H462 . 110.3 no
O47 . C46 H462 . 109.7 no
H461 . C46 H462 . 110.9 no
C46 . O47 C48 . 121.37(14) yes
O47 . C48 C49 . 125.51(17) yes
O47 . C48 C53 . 115.02(17) yes
C49 . C48 C53 . 119.47(16) yes
C48 . C49 C50 . 118.18(19) yes
C48 . C49 H491 . 121.4 no
C50 . C49 H491 . 120.4 no
C49 . C50 N51 . 121.5(2) yes
C49 . C50 H501 . 120.4 no
N51 . C50 H501 . 118.1 no
C50 . N51 C52 . 121.42(17) yes
C50 . N51 H511 . 118.6 no
C52 . N51 H511 . 119.9 no
N51 . C52 C53 . 120.22(19) yes
N51 . C52 H521 . 118.6 no
C53 . C52 H521 . 121.2 no
C48 . C53 C52 . 119.2(2) yes
C48 . C53 H531 . 119.3 no
C52 . C53 H531 . 121.5 no
C55 . C54 C63 . 108.81(14) yes
C55 . C54 C71 . 108.93(16) yes
C63 . C54 C71 . 110.71(14) yes
C55 . C54 C79 . 110.27(15) yes
C63 . C54 C79 . 108.21(16) yes
C71 . C54 C79 . 109.90(15) yes
C54 . C55 O56 . 105.69(15) yes
C54 . C55 H551 . 109.9 no
O56 . C55 H551 . 108.4 no
C54 . C55 H552 . 110.3 no
O56 . C55 H552 . 110.8 no
H551 . C55 H552 . 111.6 no
C55 . O56 C57 . 118.86(14) yes
O56 . C57 C58 . 125.12(16) yes
O56 . C57 C62 . 115.12(17) yes
C58 . C57 C62 . 119.76(17) yes
C57 . C58 C59 . 118.27(17) yes
C57 . C58 H581 . 120.8 no
C59 . C58 H581 . 120.9 no
C58 . C59 N60 . 121.58(18) yes
C58 . C59 H591 . 119.4 no
N60 . C59 H591 . 119.0 no
C59 . N60 C61 . 120.70(16) yes
C59 . N60 H601 . 119.0 no
C61 . N60 H601 . 120.2 no
N60 . C61 C62 . 120.93(18) yes
N60 . C61 H611 . 118.8 no
C62 . C61 H611 . 120.3 no
C57 . C62 C61 . 118.71(18) yes
C57 . C62 H621 . 120.2 no
C61 . C62 H621 . 121.1 no
C54 . C63 O64 . 107.09(15) yes
C54 . C63 H631 . 110.5 no
O64 . C63 H631 . 109.7 no
C54 . C63 H632 . 108.6 no
O64 . C63 H632 . 109.5 no
H631 . C63 H632 . 111.3 no
C63 . O64 C65 . 117.40(14) yes
O64 . C65 C66 . 115.59(16) yes
O64 . C65 C70 . 124.83(15) yes
C66 . C65 C70 . 119.58(15) yes
C65 . C66 C67 . 119.02(17) yes
C65 . C66 H661 . 121.3 no
C67 . C66 H661 . 119.7 no
C66 . C67 N68 . 120.59(17) yes
C66 . C67 H671 . 122.3 no
N68 . C67 H671 . 117.1 no
C67 . N68 C69 . 121.03(15) yes
C67 . N68 H681 . 119.9 no
C69 . N68 H681 . 118.8 no
N68 . C69 C70 . 121.42(17) yes
N68 . C69 H691 . 118.7 no
C70 . C69 H691 . 119.9 no
C65 . C70 C69 . 118.28(16) yes
C65 . C70 H701 . 121.4 no
C69 . C70 H701 . 120.3 no
C54 . C71 O72 . 107.28(15) yes
C54 . C71 H711 . 109.1 no
O72 . C71 H711 . 110.0 no
C54 . C71 H712 . 110.4 no
O72 . C71 H712 . 110.1 no
H711 . C71 H712 . 109.9 no
C71 . O72 C73 . 117.98(15) yes
O72 . C73 C74 . 124.13(17) yes
O72 . C73 C78 . 115.88(17) yes
C74 . C73 C78 . 119.99(16) yes
C73 . C74 C75 . 117.83(18) yes
C73 . C74 H741 . 121.3 no
C75 . C74 H741 . 120.9 no
C74 . C75 N76 . 121.24(18) yes
C74 . C75 H751 . 120.3 no
N76 . C75 H751 . 118.5 no
C75 . N76 C77 . 121.41(16) yes
C75 . N76 H761 . 118.2 no
C77 . N76 H761 . 120.3 no
N76 . C77 C78 . 120.45(19) yes
N76 . C77 H771 . 118.8 no
C78 . C77 H771 . 120.7 no
C73 . C78 C77 . 118.96(19) yes
C73 . C78 H781 . 120.3 no
C77 . C78 H781 . 120.7 no
C54 . C79 O80 . 105.44(15) yes
C54 . C79 H791 . 109.5 no
O80 . C79 H791 . 109.0 no
C54 . C79 H792 . 111.2 no
O80 . C79 H792 . 111.3 no
H791 . C79 H792 . 110.3 no
C79 . O80 C81 . 120.36(14) yes
O80 . C81 C82 . 115.21(16) yes
O80 . C81 C86 . 124.92(16) yes
C82 . C81 C86 . 119.87(16) yes
C81 . C82 C83 . 119.06(17) yes
C81 . C82 H821 . 119.4 no
C83 . C82 H821 . 121.6 no
C82 . C83 N84 . 120.72(17) yes
C82 . C83 H831 . 121.0 no
N84 . C83 H831 . 118.2 no
C83 . N84 C85 . 121.00(16) yes
C83 . N84 H841 . 119.6 no
C85 . N84 H841 . 119.3 no
N84 . C85 C86 . 121.70(17) yes
N84 . C85 H851 . 118.8 no
C86 . C85 H851 . 119.5 no
C81 . C86 C85 . 117.61(16) yes
C81 . C86 H861 . 121.2 no
C85 . C86 H861 . 121.2 no
C96 12_554 C87 C88 12_554 109.13(10) yes
C96 12_554 C87 C88 . 108.66(11) yes
C88 12_554 C87 C88 . 110.87(19) yes
C96 12_554 C87 C96 . 110.4(2) yes
C88 12_554 C87 C96 . 108.66(11) yes
C88 . C87 C96 . 109.13(10) yes
C87 . C88 O89 . 107.17(13) yes
C87 . C88 H882 . 108.2 no
O89 . C88 H882 . 110.6 no
C87 . C88 H881 . 111.3 no
O89 . C88 H881 . 109.8 no
H882 . C88 H881 . 109.8 no
C88 . O89 C90 . 118.03(14) yes
O89 . C90 C91 . 124.39(16) yes
O89 . C90 C95 . 115.99(16) yes
C91 . C90 C95 . 119.62(16) yes
C90 . C91 C92 . 118.12(16) yes
C90 . C91 H911 . 121.0 no
C92 . C91 H911 . 120.9 no
C91 . C92 N93 . 121.32(17) yes
C91 . C92 H921 . 120.1 no
N93 . C92 H921 . 118.6 no
C92 . N93 C94 . 121.19(15) yes
C92 . N93 H931 . 119.3 no
C94 . N93 H931 . 119.4 no
N93 . C94 C95 . 120.64(17) yes
N93 . C94 H941 . 118.4 no
C95 . C94 H941 . 121.0 no
C90 . C95 C94 . 119.04(17) yes
C90 . C95 H951 . 119.5 no
C94 . C95 H951 . 121.4 no
C87 . C96 O97 . 105.20(15) yes
C87 . C96 H961 . 109.2 no
O97 . C96 H961 . 110.3 no
C87 . C96 H962 . 109.6 no
O97 . C96 H962 . 111.4 no
H961 . C96 H962 . 111.0 no
C96 . O97 C98 . 120.08(15) yes
O97 . C98 C99 . 125.12(17) yes
O97 . C98 C103 . 115.29(17) yes
C99 . C98 C103 . 119.58(17) yes
C98 . C99 C100 . 118.01(18) yes
C98 . C99 H991 . 120.1 no
C100 . C99 H991 . 121.9 no
C99 . C100 N101 . 121.53(19) yes
C99 . C100 H1001 . 120.6 no
N101 . C100 H1001 . 117.9 no
C100 . N101 C102 . 121.11(16) yes
C100 . N101 H1011 . 119.4 no
C102 . N101 H1011 . 119.5 no
N101 . C102 C103 . 120.60(18) yes
N101 . C102 H1021 . 118.2 no
C103 . C102 H1021 . 121.2 no
C98 . C103 C102 . 119.17(19) yes
C98 . C103 H1031 . 119.8 no
C102 . C103 H1031 . 121.1 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 O1 . 1.260(2) yes
C1 C2 . 1.549(3) yes
C1 O2 . 1.236(2) yes
C2 O3 . 1.247(2) yes
C2 O4 . 1.263(2) yes
C3 C4 . 1.555(3) yes
C3 O5 . 1.239(3) yes
C3 O6 . 1.258(3) yes
C4 O7 . 1.258(2) yes
C4 O8 . 1.254(2) yes
C5 C6 . 1.544(3) yes
C5 O9 . 1.260(2) yes
C5 O10 . 1.244(2) yes
C6 O11 . 1.228(2) yes
C6 O12 . 1.265(2) yes
C7 C8 . 1.545(3) yes
C7 O13 . 1.258(2) yes
C7 O14 . 1.244(2) yes
C8 O15 . 1.235(2) yes
C8 O16 . 1.265(2) yes
C9 C10 . 1.551(3) yes
C9 O17 . 1.263(2) yes
C9 O18 . 1.236(2) yes
C10 O19 . 1.249(2) yes
C10 O20 . 1.259(2) yes
C21 C22 . 1.534(2) yes
C21 C30 . 1.531(2) yes
C21 C38 . 1.529(2) yes
C21 C46 . 1.532(3) yes
C22 O23 . 1.452(2) yes
C22 H221 . 0.987 no
C22 H222 . 0.996 no
O23 C24 . 1.342(2) yes
C24 C25 . 1.403(2) yes
C24 C29 . 1.390(3) yes
C25 C26 . 1.371(2) yes
C25 H251 . 0.962 no
C26 N27 . 1.338(3) yes
C26 H261 . 0.945 no
N27 C28 . 1.337(3) yes
N27 H271 . 0.885 no
C28 C29 . 1.372(2) yes
C28 H281 . 0.948 no
C29 H291 . 0.957 no
C30 O31 . 1.4499(19) yes
C30 H301 . 0.990 no
C30 H302 . 0.988 no
O31 C32 . 1.3411(19) yes
C32 C33 . 1.398(2) yes
C32 C37 . 1.404(2) yes
C33 C34 . 1.375(2) yes
C33 H331 . 0.942 no
C34 N35 . 1.343(2) yes
C34 H341 . 0.951 no
N35 C36 . 1.343(2) yes
N35 H351 . 0.917 no
C36 C37 . 1.370(2) yes
C36 H361 . 0.934 no
C37 H371 . 0.945 no
C38 O39 . 1.447(2) yes
C38 H382 . 0.991 no
C38 H381 . 1.005 no
O39 C40 . 1.3433(19) yes
C40 C41 . 1.395(3) yes
C40 C45 . 1.403(2) yes
C41 C42 . 1.380(3) yes
C41 H411 . 0.944 no
C42 N43 . 1.335(3) yes
C42 H421 . 0.949 no
N43 C44 . 1.341(2) yes
N43 H431 . 0.907 no
C44 C45 . 1.375(2) yes
C44 H441 . 0.951 no
C45 H451 . 0.957 no
C46 O47 . 1.449(2) yes
C46 H461 . 0.989 no
C46 H462 . 0.996 no
O47 C48 . 1.337(2) yes
C48 C49 . 1.385(3) yes
C48 C53 . 1.400(3) yes
C49 C50 . 1.373(3) yes
C49 H491 . 0.959 no
C50 N51 . 1.340(3) yes
C50 H501 . 0.950 no
N51 C52 . 1.332(3) yes
N51 H511 . 0.888 no
C52 C53 . 1.373(3) yes
C52 H521 . 0.957 no
C53 H531 . 0.950 no
C54 C55 . 1.529(3) yes
C54 C63 . 1.537(2) yes
C54 C71 . 1.535(2) yes
C54 C79 . 1.532(3) yes
C55 O56 . 1.445(2) yes
C55 H551 . 1.006 no
C55 H552 . 0.995 no
O56 C57 . 1.346(2) yes
C57 C58 . 1.384(3) yes
C57 C62 . 1.407(3) yes
C58 C59 . 1.374(3) yes
C58 H581 . 0.964 no
C59 N60 . 1.344(3) yes
C59 H591 . 0.950 no
N60 C61 . 1.346(3) yes
N60 H601 . 0.892 no
C61 C62 . 1.365(3) yes
C61 H611 . 0.945 no
C62 H621 . 0.956 no
C63 O64 . 1.444(2) yes
C63 H631 . 0.985 no
C63 H632 . 1.000 no
O64 C65 . 1.344(2) yes
C65 C66 . 1.401(2) yes
C65 C70 . 1.392(3) yes
C66 C67 . 1.371(2) yes
C66 H661 . 0.964 no
C67 N68 . 1.347(2) yes
C67 H671 . 0.951 no
N68 C69 . 1.342(2) yes
N68 H681 . 0.914 no
C69 C70 . 1.377(2) yes
C69 H691 . 0.951 no
C70 H701 . 0.946 no
C71 O72 . 1.441(2) yes
C71 H711 . 0.994 no
C71 H712 . 0.985 no
O72 C73 . 1.347(2) yes
C73 C74 . 1.400(3) yes
C73 C78 . 1.393(3) yes
C74 C75 . 1.378(2) yes
C74 H741 . 0.950 no
C75 N76 . 1.344(3) yes
C75 H751 . 0.948 no
N76 C77 . 1.343(3) yes
N76 H761 . 0.889 no
C77 C78 . 1.374(3) yes
C77 H771 . 0.956 no
C78 H781 . 0.957 no
C79 O80 . 1.448(2) yes
C79 H791 . 0.989 no
C79 H792 . 0.999 no
O80 C81 . 1.335(2) yes
C81 C82 . 1.404(2) yes
C81 C86 . 1.394(2) yes
C82 C83 . 1.356(3) yes
C82 H821 . 0.958 no
C83 N84 . 1.342(2) yes
C83 H831 . 0.947 no
N84 C85 . 1.346(2) yes
N84 H841 . 0.905 no
C85 C86 . 1.370(2) yes
C85 H851 . 0.949 no
C86 H861 . 0.950 no
C87 C96 12_554 1.536(2) yes
C87 C88 12_554 1.529(2) yes
C87 C88 . 1.529(2) yes
C87 C96 . 1.536(2) yes
C88 O89 . 1.444(2) yes
C88 H882 . 0.993 no
C88 H881 . 0.997 no
O89 C90 . 1.345(2) yes
C90 C91 . 1.393(3) yes
C90 C95 . 1.402(3) yes
C91 C92 . 1.377(2) yes
C91 H911 . 0.947 no
C92 N93 . 1.341(2) yes
C92 H921 . 0.949 no
N93 C94 . 1.344(2) yes
N93 H931 . 0.910 no
C94 C95 . 1.366(3) yes
C94 H941 . 0.958 no
C95 H951 . 0.964 no
C96 O97 . 1.451(2) yes
C96 H961 . 1.002 no
C96 H962 . 1.004 no
O97 C98 . 1.332(2) yes
C98 C99 . 1.394(3) yes
C98 C103 . 1.402(3) yes
C99 C100 . 1.371(3) yes
C99 H991 . 0.950 no
C100 N101 . 1.343(3) yes
C100 H1001 . 0.957 no
N101 C102 . 1.343(3) yes
N101 H1011 . 0.889 no
C102 C103 . 1.361(3) yes
C102 H1021 . 0.940 no
C103 H1031 . 0.958 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C22 H221 O12 16_456 133.0 0.987 2.563 3.314(3) yes
C29 H291 O7 . 156.0 0.957 2.433 3.333(3) yes
C33 H331 O11 16_456 124.0 0.942 2.593 3.216(3) yes
C37 H371 O20 . 175.0 0.945 2.545 3.488(3) yes
C49 H491 O9 2_667 159.0 0.959 2.438 3.349(3) yes
C50 H501 O10 2_667 122.0 0.950 2.554 3.164(3) yes
C55 H551 O16 2_666 135.0 1.006 2.592 3.381(3) yes
C58 H581 O20 . 154.0 0.964 2.416 3.311(3) yes
C82 H821 O18 . 160.0 0.958 2.495 3.411(3) yes
C86 H861 O4 13_555 155.0 0.950 2.488 3.374(3) yes
C91 H911 O5 16_456 131.0 0.947 2.570 3.275(3) yes
C99 H991 O13 . 156.0 0.950 2.447 3.336(3) yes
N84 H841 O10 . 122.0 0.905 2.364 2.951(3) yes
N84 H841 O12 . 156.0 0.905 1.738 2.589(3) yes
N27 H271 O1 16_456 147.0 0.885 1.842 2.631(3) yes
N27 H271 O3 16_456 132.0 0.885 2.253 2.918(3) yes
N101 H1011 O14 6_545 131.0 0.889 2.239 2.901(3) yes
N101 H1011 O16 6_545 147.0 0.889 1.821 2.614(3) yes
N68 H681 O18 2_666 122.0 0.914 2.219 2.816(3) yes
N68 H681 O20 2_666 150.0 0.914 1.868 2.699(3) yes
N51 H511 O17 2_667 145.0 0.888 1.850 2.625(3) yes
N51 H511 O19 2_667 134.0 0.888 2.226 2.913(3) yes
N76 H761 O9 13_554 161.0 0.889 1.800 2.658(3) yes
N60 H601 O6 2_667 150.0 0.892 1.806 2.617(3) yes
N60 H601 O8 2_667 127.0 0.892 2.238 2.863(3) yes
N93 H931 O5 . 120.0 0.910 2.403 2.968(3) yes
N93 H931 O7 . 155.0 0.910 1.770 2.626(3) yes
N43 H431 O13 . 153.0 0.907 1.819 2.661(3) yes
N43 H431 O15 . 121.0 0.907 2.312 2.889(3) yes
N35 H351 O2 2_666 121.0 0.917 2.292 2.870(3) yes
N35 H351 O4 2_666 153.0 0.917 1.853 2.704(3) yes
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 0.250 0.125 46 3 ' '
2 0.000 0.250 0.625 27 2 ' '
3 0.000 0.750 0.875 46 3 ' '
4 0.000 0.750 0.375 27 1 ' '
5 0.054 0.102 0.620 209 89 ' '
6 0.054 0.602 0.374 209 89 ' '
7 0.098 0.452 0.362 47 3 ' '
8 0.098 0.952 0.637 47 3 ' '
9 0.098 0.453 0.880 21 1 ' '
10 0.099 0.953 0.120 21 1 ' '
11 0.148 0.304 0.884 209 88 ' '
12 0.148 0.804 0.103 209 88 ' '
13 0.202 0.152 0.887 47 3 ' '
14 0.202 0.652 0.113 47 3 ' '
15 0.203 0.151 0.370 21 1 ' '
16 0.250 0.500 0.605 234 98 ' '
17 0.203 0.651 0.630 21 1 ' '
18 0.250 1.000 0.387 234 98 ' '
19 0.298 0.348 0.612 47 2 ' '
20 0.298 0.848 0.387 47 2 ' '
21 0.296 0.349 0.130 21 1 ' '
22 0.296 0.849 0.870 21 1 ' '
23 0.352 0.196 0.121 208 89 ' '
24 0.352 0.696 0.874 208 89 ' '
25 0.402 0.048 0.138 47 2 ' '
26 0.402 0.548 0.862 47 2 ' '
27 0.401 0.047 0.620 21 1 ' '
28 0.401 0.547 0.380 21 1 ' '
29 0.446 0.398 0.389 209 89 ' '
30 0.446 0.898 0.600 208 89 ' '
31 0.500 0.250 0.375 46 3 ' '
32 0.500 0.750 0.625 46 3 ' '
33 0.500 0.250 0.875 27 1 ' '
34 0.500 0.750 0.125 27 2 ' '
35 0.554 0.102 0.874 209 89 ' '
36 0.554 0.602 0.120 209 89 ' '
37 0.598 0.452 0.137 47 3 ' '
38 0.598 0.952 0.862 47 3 ' '
39 0.599 0.453 0.620 21 1 ' '
40 0.598 0.953 0.380 21 1 ' '
41 0.648 0.304 0.603 209 88 ' '
42 0.648 0.804 0.384 209 88 ' '
43 0.702 0.152 0.613 47 3 ' '
44 0.702 0.652 0.387 47 3 ' '
45 0.703 0.151 0.130 21 1 ' '
46 0.750 0.500 0.887 234 98 ' '
47 0.703 0.651 0.870 21 1 ' '
48 0.750 1.000 0.105 234 98 ' '
49 0.798 0.348 0.888 47 2 ' '
50 0.798 0.848 0.112 47 2 ' '
51 0.796 0.349 0.370 21 1 ' '
52 0.796 0.849 0.630 21 1 ' '
53 0.852 0.196 0.374 208 89 ' '
54 0.852 0.696 0.621 208 89 ' '
55 0.902 0.048 0.362 47 2 ' '
56 0.902 0.548 0.638 47 2 ' '
57 0.901 0.047 0.880 21 1 ' '
58 0.901 0.547 0.120 21 1 ' '
59 0.946 0.398 0.100 208 89 ' '
60 0.946 0.898 0.889 209 89 ' '
