#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/56/7205657.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_7205657
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         'C36 H25 N5 O13'
_chemical_formula_sum            'C36 H25 N5 O13'
_chemical_formula_weight         735.61
_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                 110.775(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.918(3)
_cell_length_b                   21.169(5)
_cell_length_c                   13.550(3)
_cell_measurement_reflns_used    9931
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.18
_cell_volume                     3196.3(13)
_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_publication_material  '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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15197
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.92
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_T_max  0.9720
_exptl_absorpt_correction_T_min  0.9203
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.71
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.6(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         5622
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0976P)²+5.6012P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1573
_refine_ls_wR_factor_ref         0.1582
_reflns_number_gt                5453
_reflns_number_total             5622
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00536c.txt
_cod_data_source_block           1c
_cod_original_cell_volume        3196.2(13)
_cod_original_sg_symbol_Hall     C-2yc
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7205657
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
O1 O 0.3713(2) 0.75961(11) 0.5520(2) 0.0235(5) Uani 1 1 d . . .
C2 C 0.2609(3) 0.73384(17) 0.4945(3) 0.0213(7) Uani 1 1 d . . .
C3 C 0.1599(3) 0.76121(16) 0.4996(3) 0.0206(7) Uani 1 1 d . . .
H3 H 0.1667 0.7949 0.5477 0.025 Uiso 1 1 calc R . .
C4 C 0.0442(3) 0.73993(16) 0.4339(3) 0.0190(7) Uani 1 1 d . . .
C5 C -0.0618(3) 0.76535(17) 0.4420(3) 0.0236(8) Uani 1 1 d . . .
H5 H -0.0568 0.7980 0.4914 0.028 Uiso 1 1 calc R . .
C6 C -0.1719(3) 0.74304(18) 0.3788(3) 0.0250(8) Uani 1 1 d . . .
H6 H -0.2427 0.7596 0.3859 0.030 Uiso 1 1 calc R . .
C7 C -0.1809(3) 0.69516(18) 0.3025(3) 0.0249(8) Uani 1 1 d . . .
H7 H -0.2577 0.6809 0.2579 0.030 Uiso 1 1 calc R . .
C8 C -0.0810(3) 0.66973(17) 0.2928(3) 0.0227(7) Uani 1 1 d . . .
H8 H -0.0883 0.6383 0.2407 0.027 Uiso 1 1 calc R . .
C9 C 0.0352(3) 0.68984(15) 0.3603(3) 0.0192(7) Uani 1 1 d . . .
C10 C 0.1420(3) 0.66236(16) 0.3569(3) 0.0222(7) Uani 1 1 d . . .
H10 H 0.1373 0.6287 0.3093 0.027 Uiso 1 1 calc R . .
C11 C 0.2512(3) 0.68348(16) 0.4209(3) 0.0207(7) Uani 1 1 d . . .
O12 O 0.3571(2) 0.66151(11) 0.4093(2) 0.0235(5) Uani 1 1 d . . .
C13 C 0.4074(3) 0.60557(16) 0.4507(3) 0.0194(7) Uani 1 1 d . . .
C14 C 0.5094(3) 0.58607(18) 0.4313(3) 0.0231(8) Uani 1 1 d . . .
C15 C 0.5687(3) 0.53099(18) 0.4744(3) 0.0237(7) Uani 1 1 d . . .
H15 H 0.6370 0.5178 0.4591 0.028 Uiso 1 1 calc R . .
C16 C 0.5276(3) 0.49528(16) 0.5401(3) 0.0214(7) Uani 1 1 d . . .
C17 C 0.4249(3) 0.51328(16) 0.5610(3) 0.0204(7) Uani 1 1 d . . .
C18 C 0.3625(3) 0.56707(16) 0.5122(3) 0.0182(7) Uani 1 1 d . . .
H18 H 0.2890 0.5777 0.5208 0.022 Uiso 1 1 calc R . .
O19 O 0.3915(2) 0.47758(11) 0.6298(2) 0.0226(5) Uani 1 1 d . . .
C20 C 0.3260(3) 0.50584(16) 0.6858(3) 0.0204(7) Uani 1 1 d . . .
C21 C 0.2169(3) 0.48230(15) 0.6756(3) 0.0198(7) Uani 1 1 d . . .
H21 H 0.1820 0.4502 0.6250 0.024 Uiso 1 1 calc R . .
C22 C 0.1541(3) 0.50520(15) 0.7400(3) 0.0199(7) Uani 1 1 d . . .
C23 C 0.0368(3) 0.48425(18) 0.7278(3) 0.0253(8) Uani 1 1 d . . .
H23 H -0.0014 0.4533 0.6760 0.030 Uiso 1 1 calc R . .
C24 C -0.0216(4) 0.50815(17) 0.7900(3) 0.0278(8) Uani 1 1 d . . .
H24 H -0.1004 0.4941 0.7804 0.033 Uiso 1 1 calc R . .
C25 C 0.0340(4) 0.55357(19) 0.8684(3) 0.0322(9) Uani 1 1 d . . .
H25 H -0.0073 0.5689 0.9120 0.039 Uiso 1 1 calc R . .
C26 C 0.1464(4) 0.57575(17) 0.8825(3) 0.0269(8) Uani 1 1 d . . .
H26 H 0.1830 0.6061 0.9359 0.032 Uiso 1 1 calc R . .
C27 C 0.2083(3) 0.55333(16) 0.8170(3) 0.0242(8) Uani 1 1 d . . .
C28 C 0.3228(3) 0.57694(16) 0.8249(3) 0.0227(7) Uani 1 1 d . . .
H28 H 0.3604 0.6082 0.8762 0.027 Uiso 1 1 calc R . .
C29 C 0.3793(3) 0.55557(16) 0.7603(3) 0.0227(7) Uani 1 1 d . . .
O30 O 0.4960(2) 0.57488(12) 0.7746(2) 0.0251(6) Uani 1 1 d . . .
C31 C 0.5151(3) 0.63090(16) 0.7357(3) 0.0195(7) Uani 1 1 d . . .
C32 C 0.6364(3) 0.65019(17) 0.7634(3) 0.0224(7) Uani 1 1 d . . .
C33 C 0.6650(3) 0.70443(18) 0.7208(3) 0.0231(7) Uani 1 1 d . . .
H33 H 0.7464 0.7171 0.7398 0.028 Uiso 1 1 calc R . .
C34 C 0.5749(3) 0.74015(16) 0.6504(3) 0.0209(7) Uani 1 1 d . . .
C35 C 0.4550(3) 0.72320(17) 0.6247(3) 0.0209(7) Uani 1 1 d . . .
C36 C 0.4256(3) 0.66985(17) 0.6704(3) 0.0189(7) Uani 1 1 d . . .
H36 H 0.3438 0.6600 0.6568 0.023 Uiso 1 1 calc R . .
O37 O 0.5497(3) 0.67988(16) 0.3638(4) 0.0550(10) Uani 1 1 d . . .
N38 N 0.5613(3) 0.62298(16) 0.3660(3) 0.0314(8) Uani 1 1 d . . .
O39 O 0.6188(3) 0.59323(17) 0.3219(3) 0.0461(8) Uani 1 1 d . . .
O40 O 0.7080(3) 0.79280(15) 0.5891(3) 0.0477(9) Uani 1 1 d . . .
N41 N 0.6125(3) 0.79614(15) 0.6054(3) 0.0256(7) Uani 1 1 d . . .
O42 O 0.5482(3) 0.84323(12) 0.5884(2) 0.0310(6) Uani 1 1 d . . .
O43 O 0.7032(3) 0.43907(16) 0.6098(3) 0.0421(8) Uani 1 1 d . . .
N44 N 0.5945(3) 0.43743(15) 0.5846(2) 0.0272(7) Uani 1 1 d . . .
O45 O 0.5366(3) 0.39094(12) 0.5914(2) 0.0324(6) Uani 1 1 d . . .
O46 O 0.7260(3) 0.55689(18) 0.8428(4) 0.0628(11) Uani 1 1 d . . .
N47 N 0.7357(3) 0.61492(16) 0.8378(3) 0.0302(7) Uani 1 1 d . . .
O48 O 0.8269(3) 0.64414(17) 0.8859(3) 0.0560(10) Uani 1 1 d . . .
C1A C -0.1580(10) 0.6280(13) 0.6037(19) 0.038(6) Uani 0.564(12) 1 d PD A 1
H1A1 H -0.1320 0.6534 0.6683 0.056 Uiso 0.564(12) 1 calc PR A 1
H1A2 H -0.1941 0.5886 0.6160 0.056 Uiso 0.564(12) 1 calc PR A 1
H1A3 H -0.2173 0.6517 0.5467 0.056 Uiso 0.564(12) 1 calc PR A 1
N2A N -0.0558(5) 0.6137(3) 0.5740(5) 0.0208(18) Uani 0.564(12) 1 d PD A 1
C3A C -0.0813(10) 0.5629(3) 0.4960(6) 0.0247(18) Uani 0.564(12) 1 d PD A 1
H3A1 H -0.0089 0.5535 0.4803 0.037 Uiso 0.564(12) 1 calc PR A 1
H3A2 H -0.1457 0.5761 0.4312 0.037 Uiso 0.564(12) 1 calc PR A 1
H3A3 H -0.1065 0.5250 0.5242 0.037 Uiso 0.564(12) 1 calc PR A 1
C4A C 0.0525(7) 0.6403(4) 0.6110(9) 0.022(3) Uani 0.564(12) 1 d PD A 1
O5A O 0.1394(5) 0.6221(3) 0.5861(5) 0.0206(16) Uiso 0.564(12) 1 d PD A 1
C6A C 0.0702(12) 0.6940(5) 0.6914(7) 0.036(3) Uani 0.564(12) 1 d PD A 1
H6A1 H 0.0317 0.6826 0.7420 0.054 Uiso 0.564(12) 1 calc PR A 1
H6A2 H 0.0341 0.7328 0.6544 0.054 Uiso 0.564(12) 1 calc PR A 1
H6A3 H 0.1562 0.7007 0.7292 0.054 Uiso 0.564(12) 1 calc PR A 1
C1B C -0.1570(14) 0.6386(15) 0.595(2) 0.024(5) Uani 0.436(12) 1 d PD A 2
H1B1 H -0.1883 0.6174 0.5261 0.035 Uiso 0.436(12) 1 calc PR A 2
H1B2 H -0.1987 0.6789 0.5909 0.035 Uiso 0.436(12) 1 calc PR A 2
H1B3 H -0.1703 0.6117 0.6486 0.035 Uiso 0.436(12) 1 calc PR A 2
N2B N -0.0310(7) 0.6498(4) 0.6223(6) 0.027(3) Uani 0.436(12) 1 d PD A 2
C3B C 0.0151(15) 0.7027(6) 0.6978(11) 0.040(3) Uani 0.436(12) 1 d PD A 2
H3B1 H 0.1001 0.7096 0.7093 0.060 Uiso 0.436(12) 1 calc PR A 2
H3B2 H 0.0061 0.6921 0.7650 0.060 Uiso 0.436(12) 1 calc PR A 2
H3B3 H -0.0305 0.7411 0.6688 0.060 Uiso 0.436(12) 1 calc PR A 2
C4B C 0.0403(11) 0.6189(6) 0.5841(13) 0.033(4) Uani 0.436(12) 1 d PD A 2
O5B O 0.1482(7) 0.6334(4) 0.6106(7) 0.023(2) Uiso 0.436(12) 1 d PD A 2
C6B C -0.0174(13) 0.5675(5) 0.5013(8) 0.029(3) Uani 0.436(12) 1 d PD A 2
H6B1 H 0.0451 0.5461 0.4824 0.043 Uiso 0.436(12) 1 calc PR A 2
H6B2 H -0.0755 0.5869 0.4382 0.043 Uiso 0.436(12) 1 calc PR A 2
H6B3 H -0.0583 0.5367 0.5307 0.043 Uiso 0.436(12) 1 calc PR A 2
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
C35 O1 C2 119.4(3) . . ?
C3 C2 O1 119.1(3) . . ?
C3 C2 C11 119.8(3) . . ?
O1 C2 C11 120.7(3) . . ?
C2 C3 C4 120.8(3) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 121.7(3) . . ?
C5 C4 C9 119.2(3) . . ?
C3 C4 C9 119.1(3) . . ?
C6 C5 C4 120.3(3) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 120.5(3) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C8 C7 C6 120.7(3) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C9 120.3(3) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C10 C9 C8 122.4(3) . . ?
C10 C9 C4 118.7(3) . . ?
C8 C9 C4 118.9(3) . . ?
C11 C10 C9 120.9(3) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 O12 121.0(3) . . ?
C10 C11 C2 120.7(3) . . ?
O12 C11 C2 118.0(3) . . ?
C13 O12 C11 121.7(3) . . ?
O12 C13 C14 117.9(3) . . ?
O12 C13 C18 123.3(3) . . ?
C14 C13 C18 118.8(3) . . ?
C15 C14 C13 121.3(3) . . ?
C15 C14 N38 116.2(3) . . ?
C13 C14 N38 122.5(3) . . ?
C14 C15 C16 119.3(3) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C15 C16 C17 121.0(3) . . ?
C15 C16 N44 117.0(3) . . ?
C17 C16 N44 121.9(3) . . ?
O19 C17 C18 122.7(3) . . ?
O19 C17 C16 118.3(3) . . ?
C18 C17 C16 118.9(3) . . ?
C17 C18 C13 120.4(3) . . ?
C17 C18 H18 119.8 . . ?
C13 C18 H18 119.8 . . ?
C17 O19 C20 119.2(3) . . ?
C21 C20 O19 119.1(3) . . ?
C21 C20 C29 120.7(3) . . ?
O19 C20 C29 119.9(3) . . ?
C20 C21 C22 120.5(3) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C23 122.3(3) . . ?
C21 C22 C27 119.2(3) . . ?
C23 C22 C27 118.5(3) . . ?
C24 C23 C22 120.6(4) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 120.8(4) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C26 C25 C24 120.9(4) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C27 119.9(4) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C26 C27 C28 122.2(3) . . ?
C26 C27 C22 119.3(3) . . ?
C28 C27 C22 118.5(3) . . ?
C29 C28 C27 121.1(3) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C28 C29 O30 120.7(3) . . ?
C28 C29 C20 119.9(3) . . ?
O30 C29 C20 118.8(3) . . ?
C31 O30 C29 120.1(3) . . ?
O30 C31 C36 124.9(3) . . ?
O30 C31 C32 116.5(3) . . ?
C36 C31 C32 118.5(3) . . ?
C33 C32 C31 120.5(3) . . ?
C33 C32 N47 117.0(3) . . ?
C31 C32 N47 122.4(3) . . ?
C34 C33 C32 119.8(3) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C35 120.6(3) . . ?
C33 C34 N41 116.8(3) . . ?
C35 C34 N41 122.6(3) . . ?
O1 C35 C36 123.0(3) . . ?
O1 C35 C34 117.2(3) . . ?
C36 C35 C34 119.7(3) . . ?
C31 C36 C35 120.5(3) . . ?
C31 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
O37 N38 O39 125.1(3) . . ?
O37 N38 C14 118.3(3) . . ?
O39 N38 C14 116.5(3) . . ?
O42 N41 O40 124.5(3) . . ?
O42 N41 C34 118.0(3) . . ?
O40 N41 C34 117.5(3) . . ?
O43 N44 O45 125.0(3) . . ?
O43 N44 C16 117.4(3) . . ?
O45 N44 C16 117.6(3) . . ?
O48 N47 O46 123.9(4) . . ?
O48 N47 C32 117.4(3) . . ?
O46 N47 C32 118.5(4) . . ?
C4A N2A C1A 127.4(11) . . ?
C4A N2A C3A 120.5(7) . . ?
C1A N2A C3A 112.1(11) . . ?
O5A C4A N2A 123.4(8) . . ?
O5A C4A C6A 119.8(8) . . ?
N2A C4A C6A 116.8(8) . . ?
N2B C1B H1B1 109.5 . . ?
N2B C1B H1B2 109.5 . . ?
H1B1 C1B H1B2 109.5 . . ?
N2B C1B H1B3 109.5 . . ?
H1B1 C1B H1B3 109.5 . . ?
H1B2 C1B H1B3 109.5 . . ?
C4B N2B C1B 125.4(12) . . ?
C4B N2B C3B 120.9(10) . . ?
C1B N2B C3B 113.7(12) . . ?
N2B C3B H3B1 109.5 . . ?
N2B C3B H3B2 109.5 . . ?
H3B1 C3B H3B2 109.5 . . ?
N2B C3B H3B3 109.5 . . ?
H3B1 C3B H3B3 109.5 . . ?
H3B2 C3B H3B3 109.5 . . ?
O5B C4B N2B 120.6(11) . . ?
O5B C4B C6B 122.3(10) . . ?
N2B C4B C6B 117.0(10) . . ?
C4B C6B H6B1 109.5 . . ?
C4B C6B H6B2 109.5 . . ?
H6B1 C6B H6B2 109.5 . . ?
C4B C6B H6B3 109.5 . . ?
H6B1 C6B H6B3 109.5 . . ?
H6B2 C6B H6B3 109.5 . . ?
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
O1 C35 1.365(4) . ?
O1 C2 1.382(4) . ?
C2 C3 1.359(5) . ?
C2 C11 1.436(5) . ?
C3 C4 1.424(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.413(5) . ?
C4 C9 1.433(5) . ?
C5 C6 1.372(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.425(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.355(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.427(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.416(5) . ?
C10 C11 1.358(5) . ?
C10 H10 0.9500 . ?
C11 O12 1.405(4) . ?
O12 C13 1.356(4) . ?
C13 C14 1.395(5) . ?
C13 C18 1.401(5) . ?
C14 C15 1.381(5) . ?
C14 N38 1.471(5) . ?
C15 C16 1.383(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.403(5) . ?
C16 N44 1.469(5) . ?
C17 O19 1.365(4) . ?
C17 C18 1.392(5) . ?
C18 H18 0.9500 . ?
O19 C20 1.401(4) . ?
C20 C21 1.353(5) . ?
C20 C29 1.441(5) . ?
C21 C22 1.421(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.419(5) . ?
C22 C27 1.437(5) . ?
C23 C24 1.366(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.411(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.368(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.422(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.421(5) . ?
C28 C29 1.357(6) . ?
C28 H28 0.9500 . ?
C29 O30 1.395(5) . ?
O30 C31 1.350(4) . ?
C31 C36 1.389(5) . ?
C31 C32 1.419(5) . ?
C32 C33 1.381(5) . ?
C32 N47 1.459(5) . ?
C33 C34 1.381(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.393(5) . ?
C34 N41 1.474(5) . ?
C35 C36 1.391(5) . ?
C36 H36 0.9500 . ?
O37 N38 1.212(5) . ?
N38 O39 1.231(5) . ?
O40 N41 1.236(4) . ?
N41 O42 1.228(4) . ?
O43 N44 1.217(5) . ?
N44 O45 1.224(4) . ?
O46 N47 1.238(5) . ?
N47 O48 1.219(5) . ?
C1A N2A 1.443(14) . ?
C1A H1A1 0.9800 . ?
C1A H1A2 0.9800 . ?
C1A H1A3 0.9800 . ?
N2A C4A 1.332(9) . ?
N2A C3A 1.463(9) . ?
C3A H3A1 0.9800 . ?
C3A H3A2 0.9800 . ?
C3A H3A3 0.9800 . ?
C4A O5A 1.258(9) . ?
C4A C6A 1.537(11) . ?
C6A H6A1 0.9800 . ?
C6A H6A2 0.9800 . ?
C6A H6A3 0.9800 . ?
C1B N2B 1.433(16) . ?
C1B H1B1 0.9800 . ?
C1B H1B2 0.9800 . ?
C1B H1B3 0.9800 . ?
N2B C4B 1.316(12) . ?
N2B C3B 1.483(13) . ?
C3B H3B1 0.9800 . ?
C3B H3B2 0.9800 . ?
C3B H3B3 0.9800 . ?
C4B O5B 1.244(12) . ?
C4B C6B 1.540(13) . ?
C6B H6B1 0.9800 . ?
C6B H6B2 0.9800 . ?
C6B H6B3 0.9800 . ?
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
C35 O1 C2 C3 121.6(3) . . . . ?
C35 O1 C2 C11 -65.5(4) . . . . ?
O1 C2 C3 C4 173.9(3) . . . . ?
C11 C2 C3 C4 0.9(5) . . . . ?
C2 C3 C4 C5 176.5(3) . . . . ?
C2 C3 C4 C9 -1.2(5) . . . . ?
C3 C4 C5 C6 -178.8(3) . . . . ?
C9 C4 C5 C6 -1.2(5) . . . . ?
C4 C5 C6 C7 -1.6(5) . . . . ?
C5 C6 C7 C8 1.6(5) . . . . ?
C6 C7 C8 C9 1.1(5) . . . . ?
C7 C8 C9 C10 176.6(3) . . . . ?
C7 C8 C9 C4 -3.8(5) . . . . ?
C5 C4 C9 C10 -176.6(3) . . . . ?
C3 C4 C9 C10 1.2(5) . . . . ?
C5 C4 C9 C8 3.8(5) . . . . ?
C3 C4 C9 C8 -178.5(3) . . . . ?
C8 C9 C10 C11 178.7(3) . . . . ?
C4 C9 C10 C11 -0.9(5) . . . . ?
C9 C10 C11 O12 -172.5(3) . . . . ?
C9 C10 C11 C2 0.6(5) . . . . ?
C3 C2 C11 C10 -0.6(5) . . . . ?
O1 C2 C11 C10 -173.5(3) . . . . ?
C3 C2 C11 O12 172.7(3) . . . . ?
O1 C2 C11 O12 -0.2(5) . . . . ?
C10 C11 O12 C13 -81.3(4) . . . . ?
C2 C11 O12 C13 105.4(4) . . . . ?
C11 O12 C13 C14 177.2(3) . . . . ?
C11 O12 C13 C18 -3.4(5) . . . . ?
O12 C13 C14 C15 177.3(3) . . . . ?
C18 C13 C14 C15 -2.2(5) . . . . ?
O12 C13 C14 N38 -1.6(5) . . . . ?
C18 C13 C14 N38 178.9(3) . . . . ?
C13 C14 C15 C16 -1.5(5) . . . . ?
N38 C14 C15 C16 177.4(3) . . . . ?
C14 C15 C16 C17 1.8(5) . . . . ?
C14 C15 C16 N44 -179.5(3) . . . . ?
C15 C16 C17 O19 -177.4(3) . . . . ?
N44 C16 C17 O19 4.0(5) . . . . ?
C15 C16 C17 C18 1.7(5) . . . . ?
N44 C16 C17 C18 -177.0(3) . . . . ?
O19 C17 C18 C13 173.5(3) . . . . ?
C16 C17 C18 C13 -5.5(5) . . . . ?
O12 C13 C18 C17 -173.7(3) . . . . ?
C14 C13 C18 C17 5.8(5) . . . . ?
C18 C17 O19 C20 -25.6(5) . . . . ?
C16 C17 O19 C20 153.4(3) . . . . ?
C17 O19 C20 C21 121.6(3) . . . . ?
C17 O19 C20 C29 -63.9(4) . . . . ?
O19 C20 C21 C22 172.9(3) . . . . ?
C29 C20 C21 C22 -1.5(5) . . . . ?
C20 C21 C22 C23 176.5(3) . . . . ?
C20 C21 C22 C27 -0.6(5) . . . . ?
C21 C22 C23 C24 -178.9(3) . . . . ?
C27 C22 C23 C24 -1.8(5) . . . . ?
C22 C23 C24 C25 -0.8(5) . . . . ?
C23 C24 C25 C26 1.4(6) . . . . ?
C24 C25 C26 C27 0.5(6) . . . . ?
C25 C26 C27 C28 177.0(3) . . . . ?
C25 C26 C27 C22 -3.0(5) . . . . ?
C21 C22 C27 C26 -179.2(3) . . . . ?
C23 C22 C27 C26 3.6(5) . . . . ?
C21 C22 C27 C28 0.8(5) . . . . ?
C23 C22 C27 C28 -176.4(3) . . . . ?
C26 C27 C28 C29 -178.9(3) . . . . ?
C22 C27 C28 C29 1.1(5) . . . . ?
C27 C28 C29 O30 -174.3(3) . . . . ?
C27 C28 C29 C20 -3.2(5) . . . . ?
C21 C20 C29 C28 3.4(5) . . . . ?
O19 C20 C29 C28 -171.0(3) . . . . ?
C21 C20 C29 O30 174.7(3) . . . . ?
O19 C20 C29 O30 0.3(5) . . . . ?
C28 C29 O30 C31 -81.9(4) . . . . ?
C20 C29 O30 C31 106.9(4) . . . . ?
C29 O30 C31 C36 -7.5(5) . . . . ?
C29 O30 C31 C32 173.3(3) . . . . ?
O30 C31 C32 C33 175.0(3) . . . . ?
C36 C31 C32 C33 -4.1(5) . . . . ?
O30 C31 C32 N47 -5.6(5) . . . . ?
C36 C31 C32 N47 175.2(3) . . . . ?
C31 C32 C33 C34 -0.1(5) . . . . ?
N47 C32 C33 C34 -179.6(3) . . . . ?
C32 C33 C34 C35 2.2(5) . . . . ?
C32 C33 C34 N41 -177.9(3) . . . . ?
C2 O1 C35 C36 -22.2(5) . . . . ?
C2 O1 C35 C34 155.7(3) . . . . ?
C33 C34 C35 O1 -177.9(3) . . . . ?
N41 C34 C35 O1 2.3(5) . . . . ?
C33 C34 C35 C36 0.1(5) . . . . ?
N41 C34 C35 C36 -179.8(3) . . . . ?
O30 C31 C36 C35 -172.7(3) . . . . ?
C32 C31 C36 C35 6.4(5) . . . . ?
O1 C35 C36 C31 173.4(3) . . . . ?
C34 C35 C36 C31 -4.5(5) . . . . ?
C15 C14 N38 O37 -149.0(4) . . . . ?
C13 C14 N38 O37 29.9(5) . . . . ?
C15 C14 N38 O39 27.4(5) . . . . ?
C13 C14 N38 O39 -153.6(4) . . . . ?
C33 C34 N41 O42 -144.6(3) . . . . ?
C35 C34 N41 O42 35.2(5) . . . . ?
C33 C34 N41 O40 34.1(5) . . . . ?
C35 C34 N41 O40 -146.1(4) . . . . ?
C15 C16 N44 O43 37.3(5) . . . . ?
C17 C16 N44 O43 -144.0(4) . . . . ?
C15 C16 N44 O45 -141.2(3) . . . . ?
C17 C16 N44 O45 37.5(5) . . . . ?
C33 C32 N47 O48 25.6(5) . . . . ?
C31 C32 N47 O48 -153.8(4) . . . . ?
C33 C32 N47 O46 -149.2(4) . . . . ?
C31 C32 N47 O46 31.4(5) . . . . ?
C1A N2A C4A O5A 175.1(16) . . . . ?
C3A N2A C4A O5A -3.4(15) . . . . ?
C1A N2A C4A C6A -2.4(19) . . . . ?
C3A N2A C4A C6A 179.1(8) . . . . ?
C1B N2B C4B O5B 177.9(19) . . . . ?
C3B N2B C4B O5B 0(2) . . . . ?
C1B N2B C4B C6B 1(2) . . . . ?
C3B N2B C4B C6B -176.5(11) . . . . ?
