#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/56/7205656.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_7205656
loop_
_publ_author_name
'Kleyn, Anneli'
'Jacobs, Tia'
'Barbour, Leonard J.'
_publ_section_title
;
 Solid-state structural studies of oxacalix[2]arene[2]naphthalene as a
 molecular tweezer
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              3175
_journal_paper_doi               10.1039/c0ce00536c
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C32 H16 N4 O12, C3 H7 N O'
_chemical_formula_sum            'C35 H23 N5 O13'
_chemical_formula_weight         721.58
_chemical_name_common            DMF
_chemical_name_systematic
;
?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 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                 110.586(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.982(3)
_cell_length_b                   21.272(6)
_cell_length_c                   12.948(3)
_cell_measurement_reflns_used    4457
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.24
_cell_measurement_theta_min      2.21
_cell_volume                     3089.5(14)
_computing_cell_refinement       'SMART (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'X-Seed (Barbour,2001;Atwood&Barbour,2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3516
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.05
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_T_max  0.9797
_exptl_absorpt_correction_T_min  0.9773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sphere
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.7(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         3521
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          1.513
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0725P)²+0.5436P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1094
_reflns_number_gt                3521
_reflns_number_total             3233
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00536c.txt
_cod_data_source_block           1b.CIF
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3089.6(14)
_cod_original_sg_symbol_Hall     C-2yc
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7205656
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
O30 O 0.8951(2) 0.24211(12) 0.5867(2) 0.0222(5) Uani 1 1 d . . .
O12 O 0.8795(2) 0.52176(11) 0.5069(2) 0.0221(5) Uani 1 1 d . . .
O19 O 0.9157(2) 0.33895(12) 0.7363(2) 0.0232(5) Uani 1 1 d . . .
O1 O 0.7800(2) 0.42571(12) 0.3523(2) 0.0240(6) Uani 1 1 d . . .
O8A O 1.116(4) 0.3715(17) 0.540(3) 0.000(7) Uiso 0.146(8) 1 d P A 2
O8B O 1.1205(10) 0.3742(5) 0.5410(10) 0.040(3) Uani 0.854(8) 1 d PD A 1
O13 O 0.7144(2) 0.16480(12) 0.5580(2) 0.0277(6) Uani 1 1 d . . .
O15 O 0.5560(3) 0.21671(15) 0.5505(3) 0.0399(7) Uani 1 1 d . . .
O2 O 0.5685(3) 0.56066(15) 0.5308(3) 0.0406(8) Uani 1 1 d . . .
O21 O 0.5530(3) 0.45230(13) 0.3039(3) 0.0355(7) Uani 1 1 d . . .
O23 O 0.7347(3) 0.60690(12) 0.5471(2) 0.0315(6) Uani 1 1 d . . .
O28 O 0.4548(3) 0.36725(15) 0.2362(3) 0.0426(8) Uani 1 1 d . . .
O33 O 0.6432(3) 0.40105(15) 0.8161(3) 0.0386(7) Uani 1 1 d . . .
O45 O 0.7187(3) 0.31620(15) 0.7750(4) 0.0530(10) Uani 1 1 d . . .
N5A N 1.315(2) 0.3822(13) 0.554(2) 0.023(6) Uiso 0.146(8) 1 d P A 2
N6B N 1.3015(4) 0.3585(2) 0.5253(4) 0.0263(10) Uani 0.854(8) 1 d PD A 1
N9 N 0.5417(3) 0.39499(15) 0.2986(3) 0.0247(7) Uani 1 1 d . . .
N10 N 0.6770(3) 0.56077(15) 0.5541(3) 0.0245(7) Uani 1 1 d . . .
N11 N 0.6524(3) 0.21168(15) 0.5370(3) 0.0249(7) Uani 1 1 d . . .
N14 N 0.7051(3) 0.37304(15) 0.7725(3) 0.0297(7) Uani 1 1 d . . .
C1A C 1.352(3) 0.4305(13) 0.634(2) 0.034(7) Uiso 0.146(8) 1 d P A 2
H1A1 H 1.4232 0.4167 0.6948 0.050 Uiso 0.146(8) 1 calc PR A 2
H1A2 H 1.2882 0.4400 0.6623 0.050 Uiso 0.146(8) 1 calc PR A 2
H1A3 H 1.3713 0.4684 0.6003 0.050 Uiso 0.146(8) 1 calc PR A 2
C2B C 1.2659(5) 0.3082(2) 0.4447(4) 0.0343(12) Uani 0.854(8) 1 d P A 1
H2B1 H 1.1831 0.2963 0.4322 0.051 Uiso 0.854(8) 1 calc PR A 1
H2B2 H 1.3179 0.2718 0.4721 0.051 Uiso 0.854(8) 1 calc PR A 1
H2B3 H 1.2725 0.3226 0.3752 0.051 Uiso 0.854(8) 1 calc PR A 1
C4 C 1.0713(3) 0.44892(16) 0.3180(3) 0.0181(7) Uani 1 1 d . . .
C6A C 1.195(2) 0.3585(11) 0.5207(19) 0.012(5) Uiso 0.146(8) 1 d P A 2
H6A H 1.1813 0.3239 0.4715 0.014 Uiso 0.146(8) 1 calc PR A 2
C10 C 1.0559(3) 0.51865(15) 0.4632(3) 0.0189(7) Uani 1 1 d . . .
H7 H 1.0881 0.5512 0.5155 0.023 Uiso 1 1 calc R . .
C7B C 1.2238(4) 0.3851(2) 0.5648(4) 0.0255(11) Uani 0.854(8) 1 d PD A 1
H7B H 1.2550 0.4169 0.6188 0.031 Uiso 0.854(8) 1 calc PR A 1
C9A C 1.396(3) 0.3523(17) 0.510(3) 0.037(7) Uiso 0.146(8) 1 d P A 2
H9A1 H 1.4138 0.3808 0.4586 0.056 Uiso 0.146(8) 1 calc PR A 2
H9A2 H 1.3607 0.3135 0.4722 0.056 Uiso 0.146(8) 1 calc PR A 2
H9A3 H 1.4704 0.3423 0.5712 0.056 Uiso 0.146(8) 1 calc PR A 2
C10B C 1.4247(4) 0.3784(3) 0.5612(5) 0.0347(13) Uani 0.854(8) 1 d P A 1
H10A H 1.4373 0.4129 0.6142 0.052 Uiso 0.854(8) 1 calc PR A 1
H10B H 1.4437 0.3927 0.4974 0.052 Uiso 0.854(8) 1 calc PR A 1
H10C H 1.4766 0.3430 0.5964 0.052 Uiso 0.854(8) 1 calc PR A 1
C35 C 0.7577(3) 0.37147(15) 0.3970(3) 0.0192(7) Uani 1 1 d . . .
C21 C 1.1289(3) 0.33721(16) 0.7865(3) 0.0209(7) Uani 1 1 d . . .
H16 H 1.1353 0.3708 0.8367 0.025 Uiso 1 1 calc R . .
C22 C 1.2339(3) 0.30928(16) 0.7806(3) 0.0196(7) Uani 1 1 d . . .
C28 C 1.1058(3) 0.23867(16) 0.6374(3) 0.0207(7) Uani 1 1 d . . .
H18 H 1.0973 0.2049 0.5873 0.025 Uiso 1 1 calc R . .
C2 C 0.8982(3) 0.44536(16) 0.3715(3) 0.0195(7) Uani 1 1 d . . .
C23 C 1.3494(3) 0.32921(16) 0.8472(3) 0.0233(7) Uani 1 1 d . . .
H22 H 1.3583 0.3618 0.8996 0.028 Uiso 1 1 calc R . .
C33 C 0.6046(3) 0.30360(16) 0.4173(3) 0.0211(7) Uani 1 1 d . . .
H24 H 0.5227 0.2931 0.3981 0.025 Uiso 1 1 calc R . .
C9 C 1.1213(3) 0.49603(16) 0.3990(3) 0.0193(7) Uani 1 1 d . . .
C20 C 1.0202(3) 0.31693(16) 0.7221(3) 0.0195(7) Uani 1 1 d . . .
C15 C 0.6999(3) 0.46572(17) 0.6631(3) 0.0235(8) Uani 1 1 d . . .
H27 H 0.6299 0.4776 0.6768 0.028 Uiso 1 1 calc R . .
C26 C 1.3265(3) 0.23262(16) 0.6943(3) 0.0223(7) Uani 1 1 d . . .
H29 H 1.3197 0.1998 0.6427 0.027 Uiso 1 1 calc R . .
C3 C 0.9575(3) 0.42401(15) 0.3067(3) 0.0193(7) Uani 1 1 d . . .
H30 H 0.9229 0.3923 0.2535 0.023 Uiso 1 1 calc R . .
C18 C 0.9087(3) 0.43253(16) 0.6282(3) 0.0199(7) Uani 1 1 d . . .
H31 H 0.9824 0.4227 0.6198 0.024 Uiso 1 1 calc R . .
C31 C 0.8135(3) 0.27980(16) 0.5130(3) 0.0204(7) Uani 1 1 d . . .
C24 C 1.4482(4) 0.30222(17) 0.8369(3) 0.0253(8) Uani 1 1 d . . .
H34 H 1.5252 0.3161 0.8822 0.030 Uiso 1 1 calc R . .
C29 C 1.0068(3) 0.26686(16) 0.6452(3) 0.0202(7) Uani 1 1 d . . .
C36 C 0.8456(3) 0.33147(15) 0.4641(3) 0.0191(7) Uani 1 1 d . . .
H36 H 0.9272 0.3396 0.4764 0.023 Uiso 1 1 calc R . .
C11 C 0.9471(3) 0.49406(16) 0.4504(3) 0.0195(7) Uani 1 1 d . . .
C13 C 0.8455(3) 0.48584(16) 0.5771(3) 0.0192(7) Uani 1 1 d . . .
C17 C 0.8643(3) 0.39357(16) 0.6915(3) 0.0201(7) Uani 1 1 d . . .
C27 C 1.2212(3) 0.25943(16) 0.7037(3) 0.0207(7) Uani 1 1 d . . .
C5 C 1.1344(4) 0.42829(17) 0.2503(3) 0.0254(8) Uani 1 1 d . . .
H41 H 1.1003 0.3974 0.1953 0.031 Uiso 1 1 calc R . .
C25 C 1.4367(3) 0.25354(17) 0.7587(3) 0.0271(8) Uani 1 1 d . . .
H42 H 1.5060 0.2355 0.7513 0.033 Uiso 1 1 calc R . .
C8 C 1.2376(3) 0.51899(17) 0.4131(3) 0.0225(7) Uani 1 1 d . . .
H43 H 1.2742 0.5491 0.4689 0.027 Uiso 1 1 calc R . .
C14 C 0.7422(3) 0.50281(16) 0.5982(3) 0.0205(7) Uani 1 1 d . . .
C32 C 0.6916(3) 0.26602(16) 0.4897(3) 0.0215(7) Uani 1 1 d . . .
C34 C 0.6378(3) 0.35616(16) 0.3735(3) 0.0223(7) Uani 1 1 d . . .
C7 C 1.2970(4) 0.49765(18) 0.3460(3) 0.0279(8) Uani 1 1 d . . .
H48 H 1.3741 0.5136 0.3557 0.033 Uiso 1 1 calc R . .
C6 C 1.2453(4) 0.45284(18) 0.2637(3) 0.0265(8) Uani 1 1 d . . .
H49 H 1.2866 0.4393 0.2170 0.032 Uiso 1 1 calc R . .
C16 C 0.7593(3) 0.41123(18) 0.7084(3) 0.0239(8) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
_geom_angle_publ_flag
C31 O30 C29 118.4(3) . . ?
C13 O12 C11 118.7(3) . . ?
C17 O19 C20 121.6(3) . . ?
C35 O1 C2 120.8(3) . . ?
C1A N5A C6A 120(3) . . ?
C1A N5A C9A 121(3) . . ?
C6A N5A C9A 119(3) . . ?
C7B N6B C10B 121.5(5) . . ?
C7B N6B C2B 121.4(4) . . ?
C10B N6B C2B 117.1(5) . . ?
O28 N9 O21 124.6(3) . . ?
O28 N9 C34 116.9(3) . . ?
O21 N9 C34 118.4(3) . . ?
O23 N10 O2 124.1(3) . . ?
O23 N10 C14 117.9(3) . . ?
O2 N10 C14 117.9(3) . . ?
O13 N11 O15 124.7(3) . . ?
O13 N11 C32 118.8(3) . . ?
O15 N11 C32 116.5(3) . . ?
O45 N14 O33 124.4(4) . . ?
O45 N14 C16 118.9(4) . . ?
O33 N14 C16 116.7(3) . . ?
N5A C1A H1A1 109.5 . . ?
N5A C1A H1A2 109.5 . . ?
H1A1 C1A H1A2 109.5 . . ?
N5A C1A H1A3 109.5 . . ?
H1A1 C1A H1A3 109.5 . . ?
H1A2 C1A H1A3 109.5 . . ?
C5 C4 C3 121.6(3) . . ?
C5 C4 C9 119.8(3) . . ?
C3 C4 C9 118.6(3) . . ?
O8A C6A N5A 134(3) . . ?
O8A C6A H6A 112.8 . . ?
N5A C6A H6A 112.8 . . ?
C11 C10 C9 120.3(3) . . ?
C11 C10 H7 119.9 . . ?
C9 C10 H7 119.9 . . ?
O8B C7B N6B 128.3(7) . . ?
O8B C7B H7B 115.9 . . ?
N6B C7B H7B 115.9 . . ?
N5A C9A H9A1 109.5 . . ?
N5A C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
N5A C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
O1 C35 C36 124.4(3) . . ?
O1 C35 C34 116.5(3) . . ?
C36 C35 C34 119.1(3) . . ?
C20 C21 C22 121.0(3) . . ?
C20 C21 H16 119.5 . . ?
C22 C21 H16 119.5 . . ?
C23 C22 C21 122.6(3) . . ?
C23 C22 C27 119.4(3) . . ?
C21 C22 C27 118.1(3) . . ?
C29 C28 C27 120.5(3) . . ?
C29 C28 H18 119.8 . . ?
C27 C28 H18 119.8 . . ?
C3 C2 O1 120.3(3) . . ?
C3 C2 C11 120.9(3) . . ?
O1 C2 C11 118.3(3) . . ?
C24 C23 C22 120.8(3) . . ?
C24 C23 H22 119.6 . . ?
C22 C23 H22 119.6 . . ?
C34 C33 C32 119.4(3) . . ?
C34 C33 H24 120.3 . . ?
C32 C33 H24 120.3 . . ?
C10 C9 C4 119.8(3) . . ?
C10 C9 C8 121.8(3) . . ?
C4 C9 C8 118.4(3) . . ?
C21 C20 O19 121.6(3) . . ?
C21 C20 C29 121.2(3) . . ?
O19 C20 C29 116.9(3) . . ?
C14 C15 C16 119.8(3) . . ?
C14 C15 H27 120.1 . . ?
C16 C15 H27 120.1 . . ?
C25 C26 C27 120.8(3) . . ?
C25 C26 H29 119.6 . . ?
C27 C26 H29 119.6 . . ?
C2 C3 C4 120.3(3) . . ?
C2 C3 H30 119.9 . . ?
C4 C3 H30 119.9 . . ?
C13 C18 C17 120.4(3) . . ?
C13 C18 H31 119.8 . . ?
C17 C18 H31 119.8 . . ?
O30 C31 C36 122.7(3) . . ?
O30 C31 C32 117.4(3) . . ?
C36 C31 C32 119.8(3) . . ?
C23 C24 C25 120.4(3) . . ?
C23 C24 H34 119.8 . . ?
C25 C24 H34 119.8 . . ?
C28 C29 O30 119.3(3) . . ?
C28 C29 C20 119.5(3) . . ?
O30 C29 C20 120.9(3) . . ?
C31 C36 C35 119.8(3) . . ?
C31 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C10 C11 O12 118.8(3) . . ?
C10 C11 C2 120.1(3) . . ?
O12 C11 C2 120.8(3) . . ?
O12 C13 C18 122.4(3) . . ?
O12 C13 C14 118.6(3) . . ?
C18 C13 C14 119.0(3) . . ?
O19 C17 C18 123.6(3) . . ?
O19 C17 C16 117.6(3) . . ?
C18 C17 C16 118.7(3) . . ?
C28 C27 C22 119.8(3) . . ?
C28 C27 C26 121.8(3) . . ?
C22 C27 C26 118.4(3) . . ?
C6 C5 C4 120.4(3) . . ?
C6 C5 H41 119.8 . . ?
C4 C5 H41 119.8 . . ?
C26 C25 C24 120.3(4) . . ?
C26 C25 H42 119.9 . . ?
C24 C25 H42 119.9 . . ?
C7 C8 C9 120.3(3) . . ?
C7 C8 H43 119.9 . . ?
C9 C8 H43 119.9 . . ?
C15 C14 C13 120.8(3) . . ?
C15 C14 N10 117.5(3) . . ?
C13 C14 N10 121.8(3) . . ?
C33 C32 C31 120.0(3) . . ?
C33 C32 N11 117.6(3) . . ?
C31 C32 N11 122.3(3) . . ?
C33 C34 C35 121.6(3) . . ?
C33 C34 N9 117.1(3) . . ?
C35 C34 N9 121.3(3) . . ?
C8 C7 C6 121.0(4) . . ?
C8 C7 H48 119.5 . . ?
C6 C7 H48 119.5 . . ?
C5 C6 C7 120.1(4) . . ?
C5 C6 H49 120.0 . . ?
C7 C6 H49 120.0 . . ?
C15 C16 C17 121.1(3) . . ?
C15 C16 N14 116.2(3) . . ?
C17 C16 N14 122.7(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O30 C31 1.361(4) . ?
O30 C29 1.389(4) . ?
O12 C13 1.355(4) . ?
O12 C11 1.399(4) . ?
O19 C17 1.346(4) . ?
O19 C20 1.408(4) . ?
O1 C35 1.359(4) . ?
O1 C2 1.412(4) . ?
O8A C6A 1.09(5) . ?
O8B C7B 1.188(12) . ?
O13 N11 1.216(4) . ?
O15 N11 1.232(4) . ?
O2 N10 1.227(4) . ?
O21 N9 1.226(4) . ?
O23 N10 1.222(4) . ?
O28 N9 1.222(4) . ?
O33 N14 1.232(5) . ?
O45 N14 1.219(4) . ?
N5A C1A 1.42(4) . ?
N5A C6A 1.44(4) . ?
N5A C9A 1.44(4) . ?
N6B C7B 1.336(6) . ?
N6B C10B 1.447(7) . ?
N6B C2B 1.450(7) . ?
N9 C34 1.471(5) . ?
N10 C14 1.464(5) . ?
N11 C32 1.461(5) . ?
N14 C16 1.466(5) . ?
C1A H1A1 0.9800 . ?
C1A H1A2 0.9800 . ?
C1A H1A3 0.9800 . ?
C2B H2B1 0.9800 . ?
C2B H2B2 0.9800 . ?
C2B H2B3 0.9800 . ?
C4 C5 1.415(5) . ?
C4 C3 1.422(5) . ?
C4 C9 1.422(5) . ?
C6A H6A 0.9500 . ?
C10 C11 1.360(5) . ?
C10 C9 1.412(5) . ?
C10 H7 0.9500 . ?
C7B H7B 0.9500 . ?
C9A H9A1 0.9800 . ?
C9A H9A2 0.9800 . ?
C9A H9A3 0.9800 . ?
C10B H10A 0.9800 . ?
C10B H10B 0.9800 . ?
C10B H10C 0.9800 . ?
C35 C36 1.395(5) . ?
C35 C34 1.398(5) . ?
C21 C20 1.347(5) . ?
C21 C22 1.418(5) . ?
C21 H16 0.9500 . ?
C22 C23 1.414(5) . ?
C22 C27 1.426(5) . ?
C28 C29 1.364(5) . ?
C28 C27 1.417(5) . ?
C28 H18 0.9500 . ?
C2 C3 1.354(5) . ?
C2 C11 1.428(5) . ?
C23 C24 1.364(6) . ?
C23 H22 0.9500 . ?
C33 C34 1.374(5) . ?
C33 C32 1.385(5) . ?
C33 H24 0.9500 . ?
C9 C8 1.426(5) . ?
C20 C29 1.428(5) . ?
C15 C14 1.374(5) . ?
C15 C16 1.378(5) . ?
C15 H27 0.9500 . ?
C26 C25 1.365(5) . ?
C26 C27 1.428(5) . ?
C26 H29 0.9500 . ?
C3 H30 0.9500 . ?
C18 C13 1.395(5) . ?
C18 C17 1.396(5) . ?
C18 H31 0.9500 . ?
C31 C36 1.388(5) . ?
C31 C32 1.414(5) . ?
C24 C25 1.420(5) . ?
C24 H34 0.9500 . ?
C36 H36 0.9500 . ?
C13 C14 1.405(5) . ?
C17 C16 1.402(5) . ?
C5 C6 1.381(6) . ?
C5 H41 0.9500 . ?
C25 H42 0.9500 . ?
C8 C7 1.380(6) . ?
C8 H43 0.9500 . ?
C7 C6 1.401(6) . ?
C7 H48 0.9500 . ?
C6 H49 0.9500 . ?
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
C18 H31 O8A 0.95 2.45 3.35(4) 156.8 .
C18 H31 O8B 0.95 2.46 3.357(12) 158.3 .
C36 H36 O8A 0.95 2.23 3.16(4) 166.2 .
C36 H36 O8B 0.95 2.29 3.219(12) 165.7 .
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1A N5A C6A O8A 5(5) . . . . ?
C9A N5A C6A O8A -180(4) . . . . ?
C10B N6B C7B O8B 178.5(9) . . . . ?
C2B N6B C7B O8B -1.6(10) . . . . ?
C2 O1 C35 C36 0.4(5) . . . . ?
C2 O1 C35 C34 179.8(3) . . . . ?
C20 C21 C22 C23 -179.8(3) . . . . ?
C20 C21 C22 C27 0.6(5) . . . . ?
C35 O1 C2 C3 85.8(4) . . . . ?
C35 O1 C2 C11 -102.3(4) . . . . ?
C21 C22 C23 C24 -178.2(3) . . . . ?
C27 C22 C23 C24 1.4(5) . . . . ?
C11 C10 C9 C4 2.2(5) . . . . ?
C11 C10 C9 C8 -177.6(3) . . . . ?
C5 C4 C9 C10 177.1(3) . . . . ?
C3 C4 C9 C10 -2.3(5) . . . . ?
C5 C4 C9 C8 -3.1(5) . . . . ?
C3 C4 C9 C8 177.5(3) . . . . ?
C22 C21 C20 O19 172.3(3) . . . . ?
C22 C21 C20 C29 -0.3(5) . . . . ?
C17 O19 C20 C21 83.0(4) . . . . ?
C17 O19 C20 C29 -104.1(4) . . . . ?
O1 C2 C3 C4 173.1(3) . . . . ?
C11 C2 C3 C4 1.4(5) . . . . ?
C5 C4 C3 C2 -178.9(3) . . . . ?
C9 C4 C3 C2 0.5(5) . . . . ?
C29 O30 C31 C36 23.9(5) . . . . ?
C29 O30 C31 C32 -153.7(3) . . . . ?
C22 C23 C24 C25 0.1(5) . . . . ?
C27 C28 C29 O30 -174.4(3) . . . . ?
C27 C28 C29 C20 -1.0(5) . . . . ?
C31 O30 C29 C28 -121.7(4) . . . . ?
C31 O30 C29 C20 65.1(4) . . . . ?
C21 C20 C29 C28 0.5(5) . . . . ?
O19 C20 C29 C28 -172.4(3) . . . . ?
C21 C20 C29 O30 173.8(3) . . . . ?
O19 C20 C29 O30 0.8(5) . . . . ?
O30 C31 C36 C35 -174.2(3) . . . . ?
C32 C31 C36 C35 3.4(5) . . . . ?
O1 C35 C36 C31 174.8(3) . . . . ?
C34 C35 C36 C31 -4.7(5) . . . . ?
C9 C10 C11 O12 -173.6(3) . . . . ?
C9 C10 C11 C2 -0.3(5) . . . . ?
C13 O12 C11 C10 -121.8(3) . . . . ?
C13 O12 C11 C2 64.9(4) . . . . ?
C3 C2 C11 C10 -1.6(5) . . . . ?
O1 C2 C11 C10 -173.4(3) . . . . ?
C3 C2 C11 O12 171.6(3) . . . . ?
O1 C2 C11 O12 -0.2(4) . . . . ?
C11 O12 C13 C18 25.5(5) . . . . ?
C11 O12 C13 C14 -154.0(3) . . . . ?
C17 C18 C13 O12 -173.9(3) . . . . ?
C17 C18 C13 C14 5.6(5) . . . . ?
C20 O19 C17 C18 0.2(5) . . . . ?
C20 O19 C17 C16 178.9(3) . . . . ?
C13 C18 C17 O19 174.8(3) . . . . ?
C13 C18 C17 C16 -4.0(5) . . . . ?
C29 C28 C27 C22 1.3(5) . . . . ?
C29 C28 C27 C26 -177.4(3) . . . . ?
C23 C22 C27 C28 179.3(3) . . . . ?
C21 C22 C27 C28 -1.0(5) . . . . ?
C23 C22 C27 C26 -1.9(5) . . . . ?
C21 C22 C27 C26 177.7(3) . . . . ?
C25 C26 C27 C28 179.8(3) . . . . ?
C25 C26 C27 C22 1.0(5) . . . . ?
C3 C4 C5 C6 -179.4(3) . . . . ?
C9 C4 C5 C6 1.2(5) . . . . ?
C27 C26 C25 C24 0.4(5) . . . . ?
C23 C24 C25 C26 -1.0(5) . . . . ?
C10 C9 C8 C7 -177.4(3) . . . . ?
C4 C9 C8 C7 2.8(5) . . . . ?
C16 C15 C14 C13 0.1(5) . . . . ?
C16 C15 C14 N10 -178.8(3) . . . . ?
O12 C13 C14 C15 175.8(3) . . . . ?
C18 C13 C14 C15 -3.6(5) . . . . ?
O12 C13 C14 N10 -5.3(5) . . . . ?
C18 C13 C14 N10 175.2(3) . . . . ?
O23 N10 C14 C15 143.6(3) . . . . ?
O2 N10 C14 C15 -33.5(5) . . . . ?
O23 N10 C14 C13 -35.3(5) . . . . ?
O2 N10 C14 C13 147.7(3) . . . . ?
C34 C33 C32 C31 -3.7(5) . . . . ?
C34 C33 C32 N11 178.1(3) . . . . ?
O30 C31 C32 C33 178.5(3) . . . . ?
C36 C31 C32 C33 0.8(5) . . . . ?
O30 C31 C32 N11 -3.4(5) . . . . ?
C36 C31 C32 N11 178.9(3) . . . . ?
O13 N11 C32 C33 147.8(3) . . . . ?
O15 N11 C32 C33 -30.7(5) . . . . ?
O13 N11 C32 C31 -30.4(5) . . . . ?
O15 N11 C32 C31 151.2(4) . . . . ?
C32 C33 C34 C35 2.4(5) . . . . ?
C32 C33 C34 N9 -179.0(3) . . . . ?
O1 C35 C34 C33 -177.7(3) . . . . ?
C36 C35 C34 C33 1.8(5) . . . . ?
O1 C35 C34 N9 3.7(5) . . . . ?
C36 C35 C34 N9 -176.8(3) . . . . ?
O28 N9 C34 C33 -37.6(5) . . . . ?
O21 N9 C34 C33 141.3(4) . . . . ?
O28 N9 C34 C35 141.0(4) . . . . ?
O21 N9 C34 C35 -40.1(5) . . . . ?
C9 C8 C7 C6 -0.6(5) . . . . ?
C4 C5 C6 C7 1.1(5) . . . . ?
C8 C7 C6 C5 -1.5(6) . . . . ?
C14 C15 C16 C17 1.6(5) . . . . ?
C14 C15 C16 N14 -177.3(3) . . . . ?
O19 C17 C16 C15 -178.5(3) . . . . ?
C18 C17 C16 C15 0.4(5) . . . . ?
O19 C17 C16 N14 0.4(5) . . . . ?
C18 C17 C16 N14 179.2(3) . . . . ?
O45 N14 C16 C15 149.4(4) . . . . ?
O33 N14 C16 C15 -27.1(5) . . . . ?
O45 N14 C16 C17 -29.4(6) . . . . ?
O33 N14 C16 C17 154.0(4) . . . . ?
