#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/16/7221684.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_7221684
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(C8 H4 O4), C3 H7 N O, 4(H2 O)'
_chemical_formula_sum            'C44 H51 N5 O17'
_chemical_formula_weight         921.91
_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   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2015-05-21 deposited with the CCDC.
2015-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                94.575(5)
_cell_angle_beta                 97.802(5)
_cell_angle_gamma                104.605(5)
_cell_formula_units_Z            2
_cell_length_a                   10.3014(6)
_cell_length_b                   12.5123(8)
_cell_length_c                   17.7504(10)
_cell_measurement_reflns_used    5951
_cell_measurement_temperature    125
_cell_measurement_theta_max      61
_cell_measurement_theta_min      4
_cell_volume                     2177.9(2)
_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      125
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.989
_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  0.047
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25169
_diffrn_reflns_theta_full        59.022
_diffrn_reflns_theta_max         60.848
_diffrn_reflns_theta_min         3.677
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.920
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.09
_refine_diff_density_min         -0.50
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1182
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         4866
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0799
_refine_ls_shift/su_max          0.0002678
_refine_ls_shift/su_mean         0.0000184
_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: 
 33.7 29.3 29.7 15.1 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1044
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.0912
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                5100
_reflns_number_total             6554
_reflns_threshold_expression     I>2.0σ(I)
_oxford_refine_ls_r_factor_ref   0.0766
_oxford_reflns_number_all        6520
_oxford_reflns_threshold_expression_ref I>2.5\s(I)
_cod_data_source_file            c5ce01070e2.cif
_cod_data_source_block           cpd5
_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_sg_symbol_H-M      'P -1 '
_cod_database_code               7221684
#BEGIN Tags that were not found in dictionaries:
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
RIDE C   (   2,X'S) H   (  21,X'S) H   (  22,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   6,X'S) H   (  61,X'S) 
RIDE N   (   7,X'S) H   (  71,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) 
RIDE C   (   9,X'S) H   (  91,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) H   ( 102,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) 
RIDE N   (  15,X'S) H   ( 151,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) 
RIDE C   (  18,X'S) H   ( 182,X'S) H   ( 181,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) 
RIDE N   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  25,X'S) H   ( 251,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) H   ( 262,X'S) 
RIDE C   (  29,X'S) H   ( 291,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) 
RIDE N   (  31,X'S) H   ( 311,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) 
RIDE C   (  40,X'S) H   ( 401,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) 
RIDE C   (  46,X'S) H   ( 461,X'S) 
RIDE C   (  48,X'S) H   ( 481,X'S) 
RIDE C   (  52,X'S) H   ( 521,X'S) 
RIDE C   (  54,X'S) H   ( 541,X'S) 
RIDE C   (  59,X'S) H   ( 591,X'S) 
RIDE C   (  61,X'S) H   ( 612,X'S) H   ( 611,X'S) H   ( 613,X'S) 
RIDE C   (  62,X'S) H   ( 623,X'S) H   ( 622,X'S) H   ( 621,X'S) 
RIDE O   (  66,X'S) H   ( 662,X'S) H   ( 661,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
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
C1 C 0.6059(3) 0.3423(3) 0.75841(19) 0.0212 1.0000 Uani .
C2 C 0.4892(3) 0.3623(3) 0.7027(2) 0.0231 1.0000 Uani .
C4 C 0.2986(3) 0.4390(3) 0.7090(2) 0.0246 1.0000 Uani .
C5 C 0.2364(4) 0.3914(3) 0.6355(2) 0.0270 1.0000 Uani .
C6 C 0.1201(4) 0.4181(3) 0.6058(2) 0.0296 1.0000 Uani .
C8 C 0.1265(4) 0.5325(3) 0.7159(2) 0.0311 1.0000 Uani .
C9 C 0.2412(4) 0.5091(3) 0.7496(2) 0.0313 1.0000 Uani .
C10 C 0.6871(3) 0.4491(3) 0.8094(2) 0.0260 1.0000 Uani .
C12 C 0.8223(3) 0.6296(3) 0.7947(2) 0.0257 1.0000 Uani .
C13 C 0.8434(4) 0.6659(3) 0.8724(2) 0.0301 1.0000 Uani .
C14 C 0.9224(4) 0.7730(3) 0.8972(2) 0.0347 1.0000 Uani .
C16 C 0.9558(4) 0.8070(3) 0.7762(2) 0.0362 1.0000 Uani .
C17 C 0.8811(4) 0.7033(3) 0.7464(2) 0.0300 1.0000 Uani .
C18 C 0.5550(3) 0.2578(3) 0.8121(2) 0.0250 1.0000 Uani .
C20 C 0.4324(3) 0.0641(3) 0.7973(2) 0.0232 1.0000 Uani .
C21 C 0.4576(4) 0.0545(3) 0.8747(2) 0.0282 1.0000 Uani .
C22 C 0.4039(4) -0.0462(3) 0.8987(2) 0.0328 1.0000 Uani .
C24 C 0.3086(4) -0.1257(3) 0.7750(2) 0.0247 1.0000 Uani .
C25 C 0.3548(4) -0.0280(3) 0.7468(2) 0.0277 1.0000 Uani .
C26 C 0.6939(3) 0.2994(3) 0.7066(2) 0.0238 1.0000 Uani .
C28 C 0.8847(4) 0.2237(3) 0.7174(2) 0.0283 1.0000 Uani .
C29 C 0.9902(4) 0.1967(4) 0.7627(2) 0.0408 1.0000 Uani .
C30 C 1.0693(4) 0.1405(4) 0.7281(3) 0.0444 1.0000 Uani .
C32 C 0.9498(4) 0.1402(4) 0.6087(2) 0.0404 1.0000 Uani .
C33 C 0.8663(4) 0.1964(3) 0.6390(2) 0.0338 1.0000 Uani .
C34 C 0.5933(4) 0.5700(3) 0.5574(2) 0.0314 1.0000 Uani .
C35 C 0.6284(4) 0.4823(3) 0.5199(2) 0.0277 1.0000 Uani .
C36 C 0.5343(4) 0.4129(3) 0.4619(2) 0.0353 1.0000 Uani .
C37 C 0.7656(4) 0.4621(3) 0.5417(2) 0.0304 1.0000 Uani .
C40 C 0.3952(4) 0.4568(4) 0.9412(2) 0.0441 1.0000 Uani .
C41 C 0.4299(4) 0.3892(3) 0.9917(2) 0.0334 1.0000 Uani .
C42 C 0.5339(5) 0.4312(4) 1.0505(2) 0.0437 1.0000 Uani .
C43 C 0.3563(5) 0.2625(5) 0.9895(3) 0.0556 1.0000 Uani .
C46 C 0.9513(4) 0.5135(3) 1.0680(2) 0.0292 1.0000 Uani .
C47 C 0.9010(4) 0.4138(3) 1.0206(2) 0.0268 1.0000 Uani .
C48 C 0.9511(4) 0.4003(3) 0.9524(2) 0.0289 1.0000 Uani .
C49 C 0.7970(4) 0.3183(3) 1.0432(2) 0.0302 1.0000 Uani .
C52 C 0.3884(5) -0.0739(3) 0.5192(2) 0.0385 1.0000 Uani .
C53 C 0.3970(4) 0.0389(3) 0.5263(2) 0.0334 1.0000 Uani .
C54 C 0.5094(5) 0.1119(3) 0.5075(2) 0.0391 1.0000 Uani .
C55 C 0.2866(5) 0.0846(4) 0.5527(2) 0.0378 1.0000 Uani .
C59 C 0.6744(4) -0.0924(4) 0.7963(3) 0.0439 1.0000 Uani .
C61 C 0.6157(11) -0.1320(7) 0.6666(4) 0.1097 1.0000 Uani .
C62 C 0.5377(5) -0.2761(4) 0.7514(3) 0.0535 1.0000 Uani .
O3 O 0.4129(2) 0.4191(2) 0.74605(13) 0.0279 1.0000 Uani .
O11 O 0.7479(2) 0.5277(2) 0.76095(14) 0.0289 1.0000 Uani .
O19 O 0.4759(3) 0.15755(19) 0.76403(13) 0.0273 1.0000 Uani .
O27 O 0.8068(2) 0.2759(2) 0.75366(14) 0.0291 1.0000 Uani .
O38 O 0.8548(3) 0.5415(2) 0.58327(16) 0.0388 1.0000 Uani .
O39 O 0.7853(3) 0.3726(2) 0.51938(16) 0.0408 1.0000 Uani .
O44 O 0.2646(4) 0.2317(3) 0.9307(2) 0.0628 1.0000 Uani .
O45 O 0.3923(4) 0.2076(3) 1.0367(2) 0.0579 1.0000 Uani .
O50 O 0.7845(3) 0.3249(2) 1.11416(14) 0.0313 1.0000 Uani .
O51 O 0.7323(3) 0.2406(2) 0.99434(15) 0.0392 1.0000 Uani .
O56 O 0.2871(4) 0.1808(3) 0.54631(19) 0.0564 1.0000 Uani .
O57 O 0.1969(3) 0.0153(3) 0.58188(17) 0.0455 1.0000 Uani .
O58 O 0.7350(4) 0.0044(4) 0.7989(3) 0.0786 1.0000 Uani .
O63 O 0.1324(5) 0.0348(3) 0.9381(2) 0.0821 1.0000 Uani .
O64 O 0.9192(5) 0.7704(4) 0.5586(2) 0.0789 1.0000 Uani .
O65 O 0.8520(5) 0.0923(4) 0.9393(3) 0.0830 1.0000 Uani .
O66 O 0.1770(4) 0.7410(3) 0.6147(2) 0.0701 1.0000 Uani .
N7 N 0.0666(3) 0.4870(3) 0.64508(17) 0.0285 1.0000 Uani .
N15 N 0.9782(3) 0.8437(3) 0.8519(2) 0.0366 1.0000 Uani .
N23 N 0.3327(3) -0.1344(2) 0.84978(17) 0.0268 1.0000 Uani .
N31 N 1.0490(4) 0.1126(3) 0.6522(2) 0.0418 1.0000 Uani .
N60 N 0.6120(5) -0.1638(4) 0.7431(3) 0.0627 1.0000 Uani .
H21 H 0.5254 0.4080 0.6653 0.0259 1.0000 Uiso R
H22 H 0.4314 0.2920 0.6778 0.0255 1.0000 Uiso R
H51 H 0.2705 0.3431 0.6076 0.0299 1.0000 Uiso R
H61 H 0.0775 0.3881 0.5565 0.0349 1.0000 Uiso R
H71 H -0.0098 0.4989 0.6255 0.0334 1.0000 Uiso R
H81 H 0.0862 0.5788 0.7428 0.0360 1.0000 Uiso R
H91 H 0.2818 0.5413 0.7987 0.0373 1.0000 Uiso R
H101 H 0.7579 0.4329 0.8445 0.0296 1.0000 Uiso R
H102 H 0.6272 0.4797 0.8383 0.0295 1.0000 Uiso R
H131 H 0.8052 0.6187 0.9068 0.0346 1.0000 Uiso R
H141 H 0.9361 0.7964 0.9495 0.0430 1.0000 Uiso R
H151 H 1.0208 0.9111 0.8688 0.0429 1.0000 Uiso R
H161 H 0.9941 0.8561 0.7436 0.0411 1.0000 Uiso R
H171 H 0.8676 0.6820 0.6943 0.0349 1.0000 Uiso R
H181 H 0.4964 0.2848 0.8422 0.0277 1.0000 Uiso R
H182 H 0.6285 0.2438 0.8457 0.0275 1.0000 Uiso R
H211 H 0.5083 0.1158 0.9098 0.0320 1.0000 Uiso R
H221 H 0.4160 -0.0545 0.9508 0.0382 1.0000 Uiso R
H231 H 0.2903 -0.1938 0.8674 0.0323 1.0000 Uiso R
H241 H 0.2576 -0.1876 0.7423 0.0303 1.0000 Uiso R
H251 H 0.3374 -0.0227 0.6949 0.0318 1.0000 Uiso R
H261 H 0.7270 0.3551 0.6737 0.0280 1.0000 Uiso R
H262 H 0.6398 0.2315 0.6751 0.0277 1.0000 Uiso R
H291 H 1.0070 0.2168 0.8149 0.0471 1.0000 Uiso R
H301 H 1.1398 0.1209 0.7583 0.0532 1.0000 Uiso R
H311 H 1.1092 0.0872 0.6313 0.0504 1.0000 Uiso R
H321 H 0.9376 0.1216 0.5556 0.0470 1.0000 Uiso R
H331 H 0.7991 0.2154 0.6065 0.0390 1.0000 Uiso R
H341 H 0.6562 0.6177 0.5953 0.0381 1.0000 Uiso R
H361 H 0.5573 0.3554 0.4354 0.0397 1.0000 Uiso R
H401 H 0.3245 0.4278 0.9014 0.0532 1.0000 Uiso R
H421 H 0.5569 0.3854 1.0855 0.0513 1.0000 Uiso R
H461 H 0.9182 0.5221 1.1135 0.0324 1.0000 Uiso R
H481 H 0.9165 0.3330 0.9201 0.0334 1.0000 Uiso R
H521 H 0.3125 -0.1243 0.5327 0.0466 1.0000 Uiso R
H541 H 0.5185 0.1889 0.5127 0.0479 1.0000 Uiso R
H591 H 0.6738 -0.1217 0.8445 0.0537 1.0000 Uiso R
H611 H 0.6631 -0.1752 0.6384 0.1819 1.0000 Uiso R
H612 H 0.5240 -0.1424 0.6394 0.1822 1.0000 Uiso R
H613 H 0.6644 -0.0531 0.6726 0.1819 1.0000 Uiso R
H621 H 0.4441 -0.2874 0.7321 0.0803 1.0000 Uiso R
H622 H 0.5501 -0.2820 0.8049 0.0795 1.0000 Uiso R
H623 H 0.5726 -0.3278 0.7247 0.0801 1.0000 Uiso R
H661 H 0.1946 0.7223 0.5721 0.1102 1.0000 Uiso R
H662 H 0.1109 0.7804 0.6170 0.1095 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'
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
C2 . C1 C10 . 111.7(3) yes
C2 . C1 C18 . 112.1(3) yes
C10 . C1 C18 . 106.4(3) yes
C2 . C1 C26 . 104.5(3) yes
C10 . C1 C26 . 111.4(3) yes
C18 . C1 C26 . 110.9(3) yes
C1 . C2 O3 . 108.2(3) yes
C1 . C2 H21 . 109.8 no
O3 . C2 H21 . 109.3 no
C1 . C2 H22 . 109.5 no
O3 . C2 H22 . 109.8 no
H21 . C2 H22 . 110.2 no
C5 . C4 C9 . 119.5(3) yes
C5 . C4 O3 . 124.1(3) yes
C9 . C4 O3 . 116.3(3) yes
C4 . C5 C6 . 117.6(3) yes
C4 . C5 H51 . 121.7 no
C6 . C5 H51 . 120.7 no
C5 . C6 N7 . 122.3(3) yes
C5 . C6 H61 . 119.1 no
N7 . C6 H61 . 118.5 no
C9 . C8 N7 . 121.2(3) yes
C9 . C8 H81 . 120.2 no
N7 . C8 H81 . 118.5 no
C4 . C9 C8 . 119.4(3) yes
C4 . C9 H91 . 120.2 no
C8 . C9 H91 . 120.4 no
C1 . C10 O11 . 108.0(3) yes
C1 . C10 H101 . 109.3 no
O11 . C10 H101 . 109.2 no
C1 . C10 H102 . 110.4 no
O11 . C10 H102 . 110.2 no
H101 . C10 H102 . 109.7 no
C13 . C12 C17 . 118.1(3) yes
C13 . C12 O11 . 125.5(3) yes
C17 . C12 O11 . 116.3(3) yes
C12 . C13 C14 . 117.9(4) yes
C12 . C13 H131 . 120.6 no
C14 . C13 H131 . 121.5 no
C13 . C14 N15 . 124.5(4) yes
C13 . C14 H141 . 117.1 no
N15 . C14 H141 . 118.4 no
C17 . C16 N15 . 123.2(4) yes
C17 . C16 H161 . 119.1 no
N15 . C16 H161 . 117.7 no
C12 . C17 C16 . 119.5(4) yes
C12 . C17 H171 . 120.1 no
C16 . C17 H171 . 120.4 no
C1 . C18 O19 . 106.5(3) yes
C1 . C18 H181 . 109.4 no
O19 . C18 H181 . 108.7 no
C1 . C18 H182 . 111.8 no
O19 . C18 H182 . 111.2 no
H181 . C18 H182 . 109.1 no
C21 . C20 C25 . 119.5(3) yes
C21 . C20 O19 . 125.8(3) yes
C25 . C20 O19 . 114.7(3) yes
C20 . C21 C22 . 118.0(3) yes
C20 . C21 H211 . 120.9 no
C22 . C21 H211 . 121.1 no
C21 . C22 N23 . 122.0(3) yes
C21 . C22 H221 . 120.1 no
N23 . C22 H221 . 117.9 no
C25 . C24 N23 . 121.5(3) yes
C25 . C24 H241 . 119.8 no
N23 . C24 H241 . 118.7 no
C20 . C25 C24 . 118.8(3) yes
C20 . C25 H251 . 120.4 no
C24 . C25 H251 . 120.8 no
C1 . C26 O27 . 109.2(3) yes
C1 . C26 H261 . 109.7 no
O27 . C26 H261 . 110.1 no
C1 . C26 H262 . 109.5 no
O27 . C26 H262 . 109.2 no
H261 . C26 H262 . 109.2 no
C29 . C28 C33 . 118.7(3) yes
C29 . C28 O27 . 117.1(3) yes
C33 . C28 O27 . 124.3(3) yes
C28 . C29 C30 . 118.9(4) yes
C28 . C29 H291 . 120.3 no
C30 . C29 H291 . 120.8 no
C29 . C30 N31 . 122.0(4) yes
C29 . C30 H301 . 119.5 no
N31 . C30 H301 . 118.5 no
C33 . C32 N31 . 122.2(4) yes
C33 . C32 H321 . 119.3 no
N31 . C32 H321 . 118.4 no
C28 . C33 C32 . 119.0(4) yes
C28 . C33 H331 . 121.4 no
C32 . C33 H331 . 119.6 no
C36 2_666 C34 C35 . 120.8(4) yes
C36 2_666 C34 H341 . 119.9 no
C35 . C34 H341 . 119.3 no
C34 . C35 C36 . 118.8(3) yes
C34 . C35 C37 . 121.0(3) yes
C36 . C35 C37 . 120.2(3) yes
C34 2_666 C36 C35 . 120.4(4) yes
C34 2_666 C36 H361 . 119.8 no
C35 . C36 H361 . 119.7 no
C35 . C37 O38 . 115.8(3) yes
C35 . C37 O39 . 119.8(3) yes
O38 . C37 O39 . 124.4(3) yes
C42 2_667 C40 C41 . 120.3(4) yes
C42 2_667 C40 H401 . 120.6 no
C41 . C40 H401 . 119.2 no
C40 . C41 C42 . 119.6(4) yes
C40 . C41 C43 . 125.1(4) yes
C42 . C41 C43 . 115.3(4) yes
C40 2_667 C42 C41 . 120.2(4) yes
C40 2_667 C42 H421 . 120.1 no
C41 . C42 H421 . 119.7 no
C41 . C43 O44 . 109.7(4) yes
C41 . C43 O45 . 121.3(5) yes
O44 . C43 O45 . 128.9(6) yes
C48 2_767 C46 C47 . 120.6(3) yes
C48 2_767 C46 H461 . 120.2 no
C47 . C46 H461 . 119.2 no
C46 . C47 C48 . 119.3(3) yes
C46 . C47 C49 . 121.0(3) yes
C48 . C47 C49 . 119.7(3) yes
C47 . C48 C46 2_767 120.1(3) yes
C47 . C48 H481 . 119.3 no
C46 2_767 C48 H481 . 120.6 no
C47 . C49 O50 . 115.6(3) yes
C47 . C49 O51 . 119.7(3) yes
O50 . C49 O51 . 124.8(3) yes
C54 2_656 C52 C53 . 119.9(4) yes
C54 2_656 C52 H521 . 120.5 no
C53 . C52 H521 . 119.6 no
C52 . C53 C54 . 119.1(4) yes
C52 . C53 C55 . 122.2(4) yes
C54 . C53 C55 . 118.7(4) yes
C52 2_656 C54 C53 . 121.0(4) yes
C52 2_656 C54 H541 . 118.3 no
C53 . C54 H541 . 120.7 no
C53 . C55 O56 . 120.0(4) yes
C53 . C55 O57 . 115.2(4) yes
O56 . C55 O57 . 124.8(4) yes
O58 . C59 N60 . 132.8(5) yes
O58 . C59 H591 . 115.7 no
N60 . C59 H591 . 111.5 no
N60 . C61 H611 . 110.5 no
N60 . C61 H612 . 110.6 no
H611 . C61 H612 . 109.8 no
N60 . C61 H613 . 106.5 no
H611 . C61 H613 . 110.0 no
H612 . C61 H613 . 109.4 no
N60 . C62 H621 . 109.7 no
N60 . C62 H622 . 106.0 no
H621 . C62 H622 . 110.1 no
N60 . C62 H623 . 109.9 no
H621 . C62 H623 . 110.1 no
H622 . C62 H623 . 110.9 no
C2 . O3 C4 . 118.5(3) yes
C10 . O11 C12 . 117.7(3) yes
C18 . O19 C20 . 118.6(3) yes
C26 . O27 C28 . 116.8(3) yes
H661 . O66 H662 . 118.5 no
C8 . N7 C6 . 119.9(3) yes
C8 . N7 H71 . 120.2 no
C6 . N7 H71 . 119.7 no
C16 . N15 C14 . 116.8(3) yes
C16 . N15 H151 . 121.2 no
C14 . N15 H151 . 121.8 no
C24 . N23 C22 . 120.1(3) yes
C24 . N23 H231 . 119.6 no
C22 . N23 H231 . 119.3 no
C30 . N31 C32 . 119.2(4) yes
C30 . N31 H311 . 119.5 no
C32 . N31 H311 . 120.4 no
C62 . N60 C61 . 118.4(6) yes
C62 . N60 C59 . 125.1(5) yes
C61 . N60 C59 . 116.5(6) yes
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 C2 . 1.534(5) yes
C1 C10 . 1.530(5) yes
C1 C18 . 1.523(5) yes
C1 C26 . 1.533(5) yes
C2 O3 . 1.439(4) yes
C2 H21 . 0.963 no
C2 H22 . 0.963 no
C4 C5 . 1.387(5) yes
C4 C9 . 1.384(5) yes
C4 O3 . 1.358(4) yes
C5 C6 . 1.373(5) yes
C5 H51 . 0.917 no
C6 N7 . 1.334(5) yes
C6 H61 . 0.927 no
C8 C9 . 1.359(5) yes
C8 N7 . 1.335(5) yes
C8 H81 . 0.932 no
C9 H91 . 0.927 no
C10 O11 . 1.439(4) yes
C10 H101 . 0.965 no
C10 H102 . 0.981 no
C12 C13 . 1.388(5) yes
C12 C17 . 1.393(5) yes
C12 O11 . 1.354(4) yes
C13 C14 . 1.383(6) yes
C13 H131 . 0.938 no
C14 N15 . 1.319(5) yes
C14 H141 . 0.931 no
C16 C17 . 1.354(6) yes
C16 N15 . 1.354(5) yes
C16 H161 . 0.930 no
C17 H171 . 0.923 no
C18 O19 . 1.445(4) yes
C18 H181 . 0.963 no
C18 H182 . 0.960 no
C20 C21 . 1.383(5) yes
C20 C25 . 1.395(5) yes
C20 O19 . 1.354(4) yes
C21 C22 . 1.368(5) yes
C21 H211 . 0.940 no
C22 N23 . 1.332(5) yes
C22 H221 . 0.935 no
C24 C25 . 1.357(5) yes
C24 N23 . 1.334(5) yes
C24 H241 . 0.924 no
C25 H251 . 0.926 no
C26 O27 . 1.444(4) yes
C26 H261 . 0.971 no
C26 H262 . 0.973 no
C28 C29 . 1.390(6) yes
C28 C33 . 1.382(6) yes
C28 O27 . 1.350(4) yes
C29 C30 . 1.375(6) yes
C29 H291 . 0.921 no
C30 N31 . 1.339(6) yes
C30 H301 . 0.938 no
C32 C33 . 1.375(6) yes
C32 N31 . 1.330(6) yes
C32 H321 . 0.936 no
C33 H331 . 0.930 no
C34 C36 2_666 1.386(5) yes
C34 C35 . 1.389(5) yes
C34 H341 . 0.923 no
C35 C36 . 1.383(6) yes
C35 C37 . 1.503(5) yes
C36 H361 . 0.926 no
C37 O38 . 1.271(5) yes
C37 O39 . 1.232(5) yes
C40 C42 2_667 1.393(7) yes
C40 C41 . 1.354(6) yes
C40 H401 . 0.921 no
C41 C42 . 1.357(6) yes
C41 C43 . 1.570(7) yes
C42 H421 . 0.925 no
C43 O44 . 1.270(6) yes
C43 O45 . 1.203(6) yes
C46 C48 2_767 1.386(5) yes
C46 C47 . 1.386(5) yes
C46 H461 . 0.927 no
C47 C48 . 1.393(5) yes
C47 C49 . 1.511(5) yes
C48 H481 . 0.939 no
C49 O50 . 1.282(4) yes
C49 O51 . 1.235(5) yes
C52 C54 2_656 1.381(6) yes
C52 C53 . 1.386(6) yes
C52 H521 . 0.946 no
C53 C54 . 1.381(6) yes
C53 C55 . 1.507(6) yes
C54 H541 . 0.940 no
C55 O56 . 1.217(5) yes
C55 O57 . 1.293(5) yes
C59 O58 . 1.209(6) yes
C59 N60 . 1.231(6) yes
C59 H591 . 0.958 no
C61 N60 . 1.447(8) yes
C61 H611 . 0.968 no
C61 H612 . 0.974 no
C61 H613 . 0.977 no
C62 N60 . 1.450(7) yes
C62 H621 . 0.950 no
C62 H622 . 0.953 no
C62 H623 . 0.941 no
O66 H661 . 0.830 no
O66 H662 . 0.940 no
N7 H71 . 0.870 no
N15 H151 . 0.855 no
N23 H231 . 0.866 no
N31 H311 . 0.876 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
C5 H51 O56 . 160.0 0.917 2.282 3.158(6) yes
N7 H71 C37 1_455 158.0 0.870 2.489 3.310(6) yes
N7 H71 O38 1_455 171.0 0.870 1.717 2.580(6) yes
C9 H91 O50 2_667 129.0 0.927 2.472 3.144(6) yes
N15 H151 O63 1_665 159.0 0.855 1.909 2.724(6) yes
C17 H171 O38 . 151.0 0.923 2.499 3.336(6) yes
N23 H231 C49 2_657 160.0 0.866 2.415 3.244(6) yes
N23 H231 O50 2_657 168.0 0.866 1.706 2.560(6) yes
N23 H231 O51 2_657 132.0 0.866 2.595 3.242(6) yes
C24 H241 O66 1_545 145.0 0.924 2.326 3.127(6) yes
C25 H251 O57 . 151.0 0.926 2.461 3.304(6) yes
N31 H311 C55 1_655 158.0 0.876 2.450 3.277(6) yes
N31 H311 O57 1_655 168.0 0.876 1.701 2.563(6) yes
C52 H521 O66 1_545 158.0 0.946 2.580 3.473(6) yes
C59 H591 O45 2_657 165.0 0.958 2.539 3.474(6) yes
O66 H661 O39 2_666 161.0 0.830 1.999 2.797(6) yes
O66 H662 O64 1_455 137.0 0.940 2.071 2.831(6) yes
#BEGIN Loops that were not found in dictionaries:
loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
-3 2 0 x
#END Loops that were not found in dictionaries
