#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:30:31 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179582 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/47/4504795.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_4504795
loop_
_publ_author_name
'Trivedi, Darshak R.'
'Dastidar, Parthasarathi'
_publ_section_title
;
 Supramolecular Hydrogen Bond Isomerism in Organic Salts:  A
 Transition from 0D to 1D
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1022
_journal_paper_doi               10.1021/cg050674r
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C44 H86 N2 O4'
_chemical_formula_weight         707.15
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.51
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.004
_cell_length_b                   8.358
_cell_length_c                   27.425
_cell_measurement_temperature    100(2)
_cell_volume                     4327.974
_computing_cell_refinement       'BRUKER AXS SMART 3'
_computing_data_collection       'BRUKER AXS SMART 3'
_computing_data_reduction        'BRUKER AXS SMART 3'
_computing_molecular_graphics    'PLATON, 'MERCURY 1.3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'BRUKER SMART CCD AREA DETECTOR'
_diffrn_measurement_method       PHI-OMEGA
_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  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            16568
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.38
_diffrn_standards_decay_%        <10
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.085
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.281
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.053
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         5635
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0654P)²+0.5939P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1115
_reflns_number_gt                4761
_reflns_number_total             5635
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050674rsi20051226_081356.cif
_cod_data_source_block           dt0859
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'MONOCLINIC' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4327.8
_cod_original_sg_symbol_H-M      'P 2(1)/n'
_cod_database_code               4504795
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
O1 O 0.96911(6) 1.09492(14) 0.07947(4) 0.0229(3) Uani 1 1 d .
O2 O 0.91862(6) 1.26803(14) 0.02419(4) 0.0241(3) Uani 1 1 d .
C13 C 0.92452(8) 1.2008(2) 0.06549(6) 0.0176(4) Uani 1 1 d .
C14 C 0.87240(9) 1.2494(2) 0.10082(6) 0.0213(4) Uani 1 1 d .
H14A H 0.8314 1.1757 0.0964 0.026 Uiso 1 1 calc R
H14B H 0.8547 1.3582 0.0920 0.026 Uiso 1 1 calc R
C15 C 0.90212(9) 1.2490(2) 0.15466(6) 0.0240(4) Uani 1 1 d .
H15A H 0.9273 1.1468 0.1622 0.029 Uiso 1 1 calc R
H15B H 0.9371 1.3366 0.1604 0.029 Uiso 1 1 calc R
C16 C 0.84595(9) 1.2695(2) 0.18957(6) 0.0233(4) Uani 1 1 d .
H16A H 0.8105 1.1830 0.1831 0.028 Uiso 1 1 calc R
H16B H 0.8688 1.2559 0.2236 0.028 Uiso 1 1 calc R
C17 C 0.80739(9) 1.4288(2) 0.18612(6) 0.0231(4) Uani 1 1 d .
H17A H 0.7822 1.4407 0.1527 0.028 Uiso 1 1 calc R
H17B H 0.8426 1.5162 0.1912 0.028 Uiso 1 1 calc R
C18 C 0.75409(9) 1.4461(2) 0.22345(6) 0.0225(4) Uani 1 1 d .
H18A H 0.7769 1.4120 0.2560 0.027 Uiso 1 1 calc R
H18B H 0.7414 1.5605 0.2259 0.027 Uiso 1 1 calc R
C19 C 0.68648(9) 1.3492(2) 0.21096(6) 0.0217(4) Uani 1 1 d .
H19A H 0.6605 1.3925 0.1805 0.026 Uiso 1 1 calc R
H19B H 0.6995 1.2372 0.2044 0.026 Uiso 1 1 calc R
C20 C 0.63752(9) 1.3497(2) 0.25093(6) 0.0230(4) Uani 1 1 d .
H20A H 0.6632 1.3055 0.2814 0.028 Uiso 1 1 calc R
H20B H 0.6245 1.4616 0.2577 0.028 Uiso 1 1 calc R
C21 C 0.57040(9) 1.2536(2) 0.23772(6) 0.0275(5) Uani 1 1 d .
H21A H 0.5835 1.1436 0.2288 0.033 Uiso 1 1 calc R
H21B H 0.5433 1.3022 0.2085 0.033 Uiso 1 1 calc R
C22 C 0.52303(10) 1.2443(2) 0.27866(7) 0.0321(5) Uani 1 1 d .
H22A H 0.5476 1.1861 0.3066 0.048 Uiso 1 1 calc R
H22B H 0.4791 1.1881 0.2668 0.048 Uiso 1 1 calc R
H22C H 0.5118 1.3527 0.2890 0.048 Uiso 1 1 calc R
N1 N 0.99614(7) 0.79938(16) 0.04545(5) 0.0163(3) Uani 1 1 d .
H1N1 H 1.0233 0.7884 0.0200 0.020 Uiso 1 1 calc R
H2N1 H 0.9908 0.9073 0.0506 0.020 Uiso 1 1 calc R
N2 N 0.49946(7) 0.69379(16) 0.04666(5) 0.0165(3) Uani 1 1 d .
H1N2 H 0.4968 0.5878 0.0553 0.020 Uiso 1 1 calc R
H2N2 H 0.5210 0.6980 0.0183 0.020 Uiso 1 1 calc R
O4 O 0.43184(6) 0.24761(14) 0.03469(4) 0.0243(3) Uani 1 1 d .
O3 O 0.48527(6) 0.41226(14) 0.09141(4) 0.0243(3) Uani 1 1 d .
C1 C 1.03679(8) 0.7306(2) 0.09043(6) 0.0174(4) Uani 1 1 d .
H1A H 1.0076 0.7424 0.1184 0.021 Uiso 1 1 calc R
C2 C 1.05256(8) 0.55409(19) 0.08418(6) 0.0198(4) Uani 1 1 d .
H2C H 1.0795 0.5394 0.0556 0.024 Uiso 1 1 calc R
H2D H 1.0076 0.4940 0.0778 0.024 Uiso 1 1 calc R
C3 C 1.09549(9) 0.4891(2) 0.13023(6) 0.0234(4) Uani 1 1 d .
H3A H 1.1075 0.3756 0.1250 0.028 Uiso 1 1 calc R
H3B H 1.0666 0.4941 0.1580 0.028 Uiso 1 1 calc R
C4 C 1.16343(9) 0.5846(2) 0.14295(6) 0.0236(4) Uani 1 1 d .
H4A H 1.1948 0.5692 0.1169 0.028 Uiso 1 1 calc R
H4B H 1.1885 0.5441 0.1741 0.028 Uiso 1 1 calc R
C5 C 1.14806(9) 0.7622(2) 0.14810(6) 0.0211(4) Uani 1 1 d .
H5A H 1.1933 0.8216 0.1539 0.025 Uiso 1 1 calc R
H5B H 1.1218 0.7791 0.1768 0.025 Uiso 1 1 calc R
C6 C 1.10455(8) 0.8276(2) 0.10210(6) 0.0189(4) Uani 1 1 d .
H6A H 1.0924 0.9411 0.1074 0.023 Uiso 1 1 calc R
H6B H 1.1329 0.8225 0.0740 0.023 Uiso 1 1 calc R
C7 C 0.92409(8) 0.7305(2) 0.02916(6) 0.0173(4) Uani 1 1 d .
H7A H 0.9300 0.6180 0.0179 0.021 Uiso 1 1 calc R
C8 C 0.87678(8) 0.7297(2) 0.07035(6) 0.0192(4) Uani 1 1 d .
H8A H 0.8747 0.8386 0.0843 0.023 Uiso 1 1 calc R
H8B H 0.8967 0.6566 0.0968 0.023 Uiso 1 1 calc R
C9 C 0.80236(8) 0.6749(2) 0.05064(6) 0.0235(4) Uani 1 1 d .
H9A H 0.8043 0.5630 0.0391 0.028 Uiso 1 1 calc R
H9B H 0.7717 0.6777 0.0775 0.028 Uiso 1 1 calc R
C10 C 0.77018(9) 0.7799(2) 0.00868(6) 0.0243(4) Uani 1 1 d .
H10A H 0.7225 0.7394 -0.0037 0.029 Uiso 1 1 calc R
H10B H 0.7651 0.8906 0.0206 0.029 Uiso 1 1 calc R
C11 C 0.81719(8) 0.7792(2) -0.03260(6) 0.0232(4) Uani 1 1 d .
H11A H 0.7973 0.8530 -0.0589 0.028 Uiso 1 1 calc R
H11B H 0.8180 0.6704 -0.0467 0.028 Uiso 1 1 calc R
C12 C 0.89253(8) 0.8306(2) -0.01428(6) 0.0192(4) Uani 1 1 d .
H12A H 0.8924 0.9445 -0.0045 0.023 Uiso 1 1 calc R
H12B H 0.9226 0.8202 -0.0413 0.023 Uiso 1 1 calc R
C23 C 0.54649(8) 0.7777(2) 0.08636(6) 0.0171(4) Uani 1 1 d .
H23A H 0.5211 0.7830 0.1163 0.021 Uiso 1 1 calc R
C24 C 0.61376(8) 0.6802(2) 0.09864(6) 0.0204(4) Uani 1 1 d .
H24A H 0.6392 0.6711 0.0692 0.025 Uiso 1 1 calc R
H24B H 0.6014 0.5710 0.1088 0.025 Uiso 1 1 calc R
C25 C 0.66172(9) 0.7604(2) 0.14013(6) 0.0219(4) Uani 1 1 d .
H25A H 0.6383 0.7578 0.1706 0.026 Uiso 1 1 calc R
H25B H 0.7066 0.6998 0.1462 0.026 Uiso 1 1 calc R
C26 C 0.67788(8) 0.9331(2) 0.12772(6) 0.0216(4) Uani 1 1 d .
H26A H 0.7069 0.9352 0.0999 0.026 Uiso 1 1 calc R
H26B H 0.7056 0.9839 0.1563 0.026 Uiso 1 1 calc R
C27 C 0.60984(8) 1.0278(2) 0.11406(6) 0.0216(4) Uani 1 1 d .
H27A H 0.6218 1.1377 0.1043 0.026 Uiso 1 1 calc R
H27B H 0.5832 1.0356 0.1430 0.026 Uiso 1 1 calc R
C28 C 0.56369(8) 0.9471(2) 0.07184(6) 0.0194(4) Uani 1 1 d .
H28A H 0.5193 1.0086 0.0640 0.023 Uiso 1 1 calc R
H28B H 0.5891 0.9450 0.0423 0.023 Uiso 1 1 calc R
C29 C 0.42518(8) 0.7561(2) 0.03526(6) 0.0178(4) Uani 1 1 d .
H29A H 0.4274 0.8712 0.0255 0.021 Uiso 1 1 calc R
C30 C 0.38971(8) 0.6612(2) -0.00808(6) 0.0196(4) Uani 1 1 d .
H30A H 0.3904 0.5459 0.0003 0.024 Uiso 1 1 calc R
H30B H 0.4165 0.6758 -0.0367 0.024 Uiso 1 1 calc R
C31 C 0.31306(9) 0.7157(2) -0.02155(6) 0.0241(4) Uani 1 1 d .
H31A H 0.3127 0.8276 -0.0334 0.029 Uiso 1 1 calc R
H31B H 0.2904 0.6479 -0.0485 0.029 Uiso 1 1 calc R
C32 C 0.27090(9) 0.7050(2) 0.02222(6) 0.0268(4) Uani 1 1 d .
H32A H 0.2668 0.5916 0.0320 0.032 Uiso 1 1 calc R
H32B H 0.2226 0.7474 0.0131 0.032 Uiso 1 1 calc R
C33 C 0.30742(9) 0.8006(2) 0.06511(6) 0.0244(4) Uani 1 1 d .
H33A H 0.2804 0.7896 0.0937 0.029 Uiso 1 1 calc R
H33B H 0.3080 0.9152 0.0561 0.029 Uiso 1 1 calc R
C34 C 0.38330(8) 0.7431(2) 0.07912(6) 0.0204(4) Uani 1 1 d .
H34A H 0.4061 0.8088 0.1065 0.024 Uiso 1 1 calc R
H34B H 0.3829 0.6305 0.0903 0.024 Uiso 1 1 calc R
C35 C 0.44881(8) 0.2905(2) 0.07832(6) 0.0170(4) Uani 1 1 d .
C36 C 0.42316(8) 0.1904(2) 0.11901(6) 0.0218(4) Uani 1 1 d .
H36A H 0.4247 0.0758 0.1100 0.026 Uiso 1 1 calc R
H36B H 0.4554 0.2064 0.1496 0.026 Uiso 1 1 calc R
C37 C 0.34826(9) 0.2340(2) 0.12819(6) 0.0212(4) Uani 1 1 d .
H37A H 0.3158 0.2106 0.0982 0.025 Uiso 1 1 calc R
H37B H 0.3461 0.3505 0.1344 0.025 Uiso 1 1 calc R
C38 C 0.32224(8) 0.1453(2) 0.17123(6) 0.0203(4) Uani 1 1 d .
H38A H 0.3260 0.0287 0.1657 0.024 Uiso 1 1 calc R
H38B H 0.3534 0.1722 0.2016 0.024 Uiso 1 1 calc R
C39 C 0.24619(9) 0.1856(2) 0.17860(6) 0.0254(4) Uani 1 1 d .
H39A H 0.2146 0.1405 0.1508 0.031 Uiso 1 1 calc R
H39B H 0.2406 0.3034 0.1775 0.031 Uiso 1 1 calc R
C40 C 0.22185(8) 0.1250(2) 0.22605(6) 0.0220(4) Uani 1 1 d .
H40A H 0.2523 0.1720 0.2541 0.026 Uiso 1 1 calc R
H40B H 0.2278 0.0074 0.2277 0.026 Uiso 1 1 calc R
C41 C 0.14466(9) 0.1661(2) 0.23097(6) 0.0268(4) Uani 1 1 d .
H41A H 0.1142 0.1147 0.2037 0.032 Uiso 1 1 calc R
H41B H 0.1383 0.2833 0.2275 0.032 Uiso 1 1 calc R
C42 C 0.11987(9) 0.1140(2) 0.27930(7) 0.0292(5) Uani 1 1 d .
H42A H 0.1491 0.1691 0.3064 0.035 Uiso 1 1 calc R
H42B H 0.1282 -0.0024 0.2834 0.035 Uiso 1 1 calc R
C43 C 0.04187(9) 0.1485(2) 0.28360(7) 0.0311(5) Uani 1 1 d .
H43A H 0.0125 0.0908 0.2571 0.037 Uiso 1 1 calc R
H43B H 0.0299 0.1060 0.3153 0.037 Uiso 1 1 calc R
C44 C 0.02313(9) 0.3244(2) 0.28047(7) 0.0296(5) Uani 1 1 d .
H44A H 0.0542 0.3838 0.3051 0.044 Uiso 1 1 calc R
H44B H -0.0263 0.3388 0.2866 0.044 Uiso 1 1 calc R
H44C H 0.0293 0.3646 0.2477 0.044 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 O1 C13 0(10) 1 .
O1 C13 O1 0.00(15) 1 .
O1 C13 O2 125.32(15) 1 .
O1 C13 O2 125.32(15) . .
O1 C13 C14 117.45(15) 1 .
O1 C13 C14 117.45(15) . .
O2 C13 C14 117.22(15) . .
C13 C14 C15 114.97(14) . .
C13 C14 H14A 108.5 . .
C15 C14 H14A 108.5 . .
C13 C14 H14B 108.5 . .
C15 C14 H14B 108.5 . .
H14A C14 H14B 107.5 . .
C16 C15 C14 113.64(14) . .
C16 C15 H15A 108.8 . .
C14 C15 H15A 108.8 . .
C16 C15 H15B 108.8 . .
C14 C15 H15B 108.8 . .
H15A C15 H15B 107.7 . .
C17 C16 C15 115.32(14) . .
C17 C16 H16A 108.4 . .
C15 C16 H16A 108.4 . .
C17 C16 H16B 108.4 . .
C15 C16 H16B 108.4 . .
H16A C16 H16B 107.5 . .
C16 C17 C18 113.18(14) . .
C16 C17 H17A 108.9 . .
C18 C17 H17A 108.9 . .
C16 C17 H17B 108.9 . .
C18 C17 H17B 108.9 . .
H17A C17 H17B 107.8 . .
C19 C18 C17 113.92(14) . .
C19 C18 H18A 108.8 . .
C17 C18 H18A 108.8 . .
C19 C18 H18B 108.8 . .
C17 C18 H18B 108.8 . .
H18A C18 H18B 107.7 . .
C20 C19 C18 113.99(14) . .
C20 C19 H19A 108.8 . .
C18 C19 H19A 108.8 . .
C20 C19 H19B 108.8 . .
C18 C19 H19B 108.8 . .
H19A C19 H19B 107.6 . .
C21 C20 C19 113.22(14) . .
C21 C20 H20A 108.9 . .
C19 C20 H20A 108.9 . .
C21 C20 H20B 108.9 . .
C19 C20 H20B 108.9 . .
H20A C20 H20B 107.7 . .
C20 C21 C22 113.80(15) . .
C20 C21 H21A 108.8 . .
C22 C21 H21A 108.8 . .
C20 C21 H21B 108.8 . .
C22 C21 H21B 108.8 . .
H21A C21 H21B 107.7 . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C1 N1 C7 117.75(12) . .
C1 N1 H1N1 107.9 . .
C7 N1 H1N1 107.9 . .
C1 N1 H2N1 107.9 . .
C7 N1 H2N1 107.9 . .
H1N1 N1 H2N1 107.2 . .
C23 N2 C29 117.15(12) . .
C23 N2 H1N2 108.0 . .
C29 N2 H1N2 108.0 . .
C23 N2 H2N2 108.0 . .
C29 N2 H2N2 108.0 . .
H1N2 N2 H2N2 107.3 . .
O3 O3 C35 0(10) 1 .
N1 C1 C2 111.75(13) . .
N1 C1 C6 108.31(13) . .
C2 C1 C6 111.56(13) . .
N1 C1 H1A 108.4 . .
C2 C1 H1A 108.4 . .
C6 C1 H1A 108.4 . .
C1 C2 C3 110.28(13) . .
C1 C2 H2C 109.6 . .
C3 C2 H2C 109.6 . .
C1 C2 H2D 109.6 . .
C3 C2 H2D 109.6 . .
H2C C2 H2D 108.1 . .
C2 C3 C4 111.30(14) . .
C2 C3 H3A 109.4 . .
C4 C3 H3A 109.4 . .
C2 C3 H3B 109.4 . .
C4 C3 H3B 109.4 . .
H3A C3 H3B 108.0 . .
C3 C4 C5 111.42(14) . .
C3 C4 H4A 109.3 . .
C5 C4 H4A 109.3 . .
C3 C4 H4B 109.3 . .
C5 C4 H4B 109.3 . .
H4A C4 H4B 108.0 . .
C4 C5 C6 111.32(14) . .
C4 C5 H5A 109.4 . .
C6 C5 H5A 109.4 . .
C4 C5 H5B 109.4 . .
C6 C5 H5B 109.4 . .
H5A C5 H5B 108.0 . .
C1 C6 C5 110.37(13) . .
C1 C6 H6A 109.6 . .
C5 C6 H6A 109.6 . .
C1 C6 H6B 109.6 . .
C5 C6 H6B 109.6 . .
H6A C6 H6B 108.1 . .
N1 C7 C8 112.06(13) . .
N1 C7 C12 106.65(13) . .
C8 C7 C12 111.71(13) . .
N1 C7 H7A 108.8 . .
C8 C7 H7A 108.8 . .
C12 C7 H7A 108.8 . .
C7 C8 C9 109.90(14) . .
C7 C8 H8A 109.7 . .
C9 C8 H8A 109.7 . .
C7 C8 H8B 109.7 . .
C9 C8 H8B 109.7 . .
H8A C8 H8B 108.2 . .
C10 C9 C8 111.87(14) . .
C10 C9 H9A 109.2 . .
C8 C9 H9A 109.2 . .
C10 C9 H9B 109.2 . .
C8 C9 H9B 109.2 . .
H9A C9 H9B 107.9 . .
C11 C10 C9 110.00(14) . .
C11 C10 H10A 109.7 . .
C9 C10 H10A 109.7 . .
C11 C10 H10B 109.7 . .
C9 C10 H10B 109.7 . .
H10A C10 H10B 108.2 . .
C10 C11 C12 111.29(14) . .
C10 C11 H11A 109.4 . .
C12 C11 H11A 109.4 . .
C10 C11 H11B 109.4 . .
C12 C11 H11B 109.4 . .
H11A C11 H11B 108.0 . .
C11 C12 C7 112.05(14) . .
C11 C12 H12A 109.2 . .
C7 C12 H12A 109.2 . .
C11 C12 H12B 109.2 . .
C7 C12 H12B 109.2 . .
H12A C12 H12B 107.9 . .
N2 C23 C28 111.96(13) . .
N2 C23 C24 109.03(13) . .
C28 C23 C24 110.96(13) . .
N2 C23 H23A 108.3 . .
C28 C23 H23A 108.3 . .
C24 C23 H23A 108.3 . .
C23 C24 C25 110.16(14) . .
C23 C24 H24A 109.6 . .
C25 C24 H24A 109.6 . .
C23 C24 H24B 109.6 . .
C25 C24 H24B 109.6 . .
H24A C24 H24B 108.1 . .
C26 C25 C24 111.56(14) . .
C26 C25 H25A 109.3 . .
C24 C25 H25A 109.3 . .
C26 C25 H25B 109.3 . .
C24 C25 H25B 109.3 . .
H25A C25 H25B 108.0 . .
C25 C26 C27 111.09(14) . .
C25 C26 H26A 109.4 . .
C27 C26 H26A 109.4 . .
C25 C26 H26B 109.4 . .
C27 C26 H26B 109.4 . .
H26A C26 H26B 108.0 . .
C26 C27 C28 110.77(14) . .
C26 C27 H27A 109.5 . .
C28 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
C28 C27 H27B 109.5 . .
H27A C27 H27B 108.1 . .
C23 C28 C27 109.60(13) . .
C23 C28 H28A 109.8 . .
C27 C28 H28A 109.8 . .
C23 C28 H28B 109.8 . .
C27 C28 H28B 109.8 . .
H28A C28 H28B 108.2 . .
N2 C29 C34 111.97(13) . .
N2 C29 C30 107.70(13) . .
C34 C29 C30 110.82(13) . .
N2 C29 H29A 108.8 . .
C34 C29 H29A 108.8 . .
C30 C29 H29A 108.8 . .
C29 C30 C31 110.99(14) . .
C29 C30 H30A 109.4 . .
C31 C30 H30A 109.4 . .
C29 C30 H30B 109.4 . .
C31 C30 H30B 109.4 . .
H30A C30 H30B 108.0 . .
C32 C31 C30 111.37(14) . .
C32 C31 H31A 109.4 . .
C30 C31 H31A 109.4 . .
C32 C31 H31B 109.4 . .
C30 C31 H31B 109.4 . .
H31A C31 H31B 108.0 . .
C31 C32 C33 110.14(14) . .
C31 C32 H32A 109.6 . .
C33 C32 H32A 109.6 . .
C31 C32 H32B 109.6 . .
C33 C32 H32B 109.6 . .
H32A C32 H32B 108.1 . .
C32 C33 C34 111.34(14) . .
C32 C33 H33A 109.4 . .
C34 C33 H33A 109.4 . .
C32 C33 H33B 109.4 . .
C34 C33 H33B 109.4 . .
H33A C33 H33B 108.0 . .
C29 C34 C33 110.03(14) . .
C29 C34 H34A 109.7 . .
C33 C34 H34A 109.7 . .
C29 C34 H34B 109.7 . .
C33 C34 H34B 109.7 . .
H34A C34 H34B 108.2 . .
O4 C35 O3 125.16(15) . 1
O4 C35 O3 125.16(15) . .
O3 C35 O3 0.00(15) 1 .
O4 C35 C36 118.26(15) . .
O3 C35 C36 116.58(15) 1 .
O3 C35 C36 116.58(15) . .
C37 C36 C35 112.01(14) . .
C37 C36 H36A 109.2 . .
C35 C36 H36A 109.2 . .
C37 C36 H36B 109.2 . .
C35 C36 H36B 109.2 . .
H36A C36 H36B 107.9 . .
C36 C37 C38 113.88(14) . .
C36 C37 H37A 108.8 . .
C38 C37 H37A 108.8 . .
C36 C37 H37B 108.8 . .
C38 C37 H37B 108.8 . .
H37A C37 H37B 107.7 . .
C39 C38 C37 113.11(14) . .
C39 C38 H38A 109.0 . .
C37 C38 H38A 109.0 . .
C39 C38 H38B 109.0 . .
C37 C38 H38B 109.0 . .
H38A C38 H38B 107.8 . .
C38 C39 C40 115.29(14) . .
C38 C39 H39A 108.5 . .
C40 C39 H39A 108.5 . .
C38 C39 H39B 108.5 . .
C40 C39 H39B 108.5 . .
H39A C39 H39B 107.5 . .
C39 C40 C41 112.96(14) . .
C39 C40 H40A 109.0 . .
C41 C40 H40A 109.0 . .
C39 C40 H40B 109.0 . .
C41 C40 H40B 109.0 . .
H40A C40 H40B 107.8 . .
C40 C41 C42 114.10(14) . .
C40 C41 H41A 108.7 . .
C42 C41 H41A 108.7 . .
C40 C41 H41B 108.7 . .
C42 C41 H41B 108.7 . .
H41A C41 H41B 107.6 . .
C41 C42 C43 114.37(15) . .
C41 C42 H42A 108.7 . .
C43 C42 H42A 108.7 . .
C41 C42 H42B 108.7 . .
C43 C42 H42B 108.7 . .
H42A C42 H42B 107.6 . .
C44 C43 C42 113.78(15) . .
C44 C43 H43A 108.8 . .
C42 C43 H43A 108.8 . .
C44 C43 H43B 108.8 . .
C42 C43 H43B 108.8 . .
H43A C43 H43B 107.7 . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 O1 0.0000 1
O1 C13 1.255(2) .
O2 C13 1.2580(19) .
C13 O1 1.255(2) 1
C13 C14 1.517(2) .
C14 C15 1.520(2) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.522(2) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.517(2) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.526(2) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C19 1.525(2) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.516(2) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C21 1.516(2) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.518(2) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
N1 C1 1.494(2) .
N1 C7 1.506(2) .
N1 H1N1 0.9200 .
N1 H2N1 0.9200 .
N2 C23 1.502(2) .
N2 C29 1.504(2) .
N2 H1N2 0.9200 .
N2 H2N2 0.9200 .
O4 C35 1.256(2) .
O3 O3 0.000(3) 1
O3 C35 1.260(2) .
C1 C2 1.519(2) .
C1 C6 1.525(2) .
C1 H1A 1.0000 .
C2 C3 1.524(2) .
C2 H2C 0.9900 .
C2 H2D 0.9900 .
C3 C4 1.524(2) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C5 1.523(2) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.529(2) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.521(2) .
C7 C12 1.522(2) .
C7 H7A 1.0000 .
C8 C9 1.526(2) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.519(2) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C11 1.520(2) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.524(2) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C23 C28 1.516(2) .
C23 C24 1.521(2) .
C23 H23A 1.0000 .
C24 C25 1.530(2) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.523(2) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C27 1.526(2) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.528(2) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C34 1.520(2) .
C29 C30 1.522(2) .
C29 H29A 1.0000 .
C30 C31 1.531(2) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.519(2) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.523(2) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.527(2) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 O3 1.260(2) 1
C35 C36 1.519(2) .
C36 C37 1.518(2) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C38 1.523(2) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C39 1.520(2) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C40 1.517(2) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 C41 1.528(2) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 C42 1.520(2) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 C43 1.528(2) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.513(3) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1N1 O2 0.92 1.79 2.7002(17) 169.1 3_775
N1 H2N1 O1 0.92 1.83 2.7100(18) 160.6 1
N2 H1N2 O3 0.92 1.80 2.6815(17) 160.3 1
N2 H2N2 O4 0.92 1.85 2.7537(17) 167.4 3_665
