#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:03:07 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180166 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/62/7106292.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_7106292
loop_
_publ_author_name
'Fatima Garcia'
'M. Rosario Torres'
'Emilio Matesanz'
'Luis Sanchez'
_publ_section_title
;
 Aryl triazole amphiphiles: Planar sheets, spheres and anion binding
;
_journal_name_full               Chem.Commun.
_journal_page_first              5016
_journal_paper_doi               10.1039/c0cc05685e
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C41 H38 N6 O4'
_chemical_formula_weight         678.77
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 96.269(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   33.436(4)
_cell_length_b                   5.8453(6)
_cell_length_c                   17.8776(19)
_cell_measurement_reflns_used    2268
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.19
_cell_measurement_theta_min      2.29
_cell_volume                     3473.2(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1344
_diffrn_reflns_av_sigmaI/netI    0.1462
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25183
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.0036(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         6101
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.2415
_refine_ls_R_factor_gt           0.0906
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1550P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2322
_refine_ls_wR_factor_ref         0.3279
_reflns_number_gt                2094
_reflns_number_total             6101
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc05685e.txt
_cod_data_source_block           1
_cod_original_cell_volume        3473.2(6)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7106292
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C1 C 0.2962(2) 0.6612(11) 0.3210(3) 0.0634(18) Uani 1 1 d . . .
C2 C 0.3328(2) 0.7167(10) 0.3603(4) 0.0659(18) Uani 1 1 d . B .
H2 H 0.3469 0.8449 0.3472 0.079 Uiso 1 1 calc R . .
C3 C 0.34823(19) 0.5768(10) 0.4204(3) 0.0575(16) Uani 1 1 d . . .
C4 C 0.32689(18) 0.3894(9) 0.4403(3) 0.0547(16) Uani 1 1 d . B .
H4 H 0.3372 0.2972 0.4802 0.066 Uiso 1 1 calc R . .
C5 C 0.28973(19) 0.3376(10) 0.4006(3) 0.0526(15) Uani 1 1 d . . .
C6 C 0.27521(19) 0.4732(11) 0.3409(3) 0.0580(17) Uani 1 1 d . B .
H6 H 0.2508 0.4367 0.3135 0.070 Uiso 1 1 calc R . .
C7 C 0.3871(2) 0.6369(11) 0.4617(4) 0.0643(17) Uani 1 1 d . B .
C8 C 0.41346(19) 0.5079(11) 0.5080(4) 0.0634(18) Uani 1 1 d . . .
H8 H 0.4110 0.3544 0.5204 0.076 Uiso 1 1 calc R B .
C9 C 0.26514(18) 0.1462(10) 0.4236(3) 0.0520(15) Uani 1 1 d . B .
C10 C 0.23379(18) 0.0419(10) 0.3815(3) 0.0532(16) Uani 1 1 d . . .
H10 H 0.2239 0.0738 0.3319 0.064 Uiso 1 1 calc R B .
C11 C 0.47888(19) 0.6098(10) 0.5829(4) 0.0623(17) Uani 1 1 d . . .
C12 C 0.4827(2) 0.4174(11) 0.6266(5) 0.087(2) Uani 1 1 d . B .
H12 H 0.4627 0.3061 0.6219 0.104 Uiso 1 1 calc R . .
C13 C 0.5164(2) 0.3895(11) 0.6776(5) 0.084(2) Uani 1 1 d . . .
H13 H 0.5191 0.2558 0.7059 0.101 Uiso 1 1 calc R B .
C14 C 0.54636(15) 0.5532(11) 0.6880(3) 0.0670(19) Uani 1 1 d D A .
C15 C 0.5416(2) 0.7437(12) 0.6423(4) 0.079(2) Uani 1 1 d . . .
H15 H 0.5617 0.8545 0.6460 0.095 Uiso 1 1 calc R B .
C16 C 0.5087(2) 0.7741(12) 0.5922(4) 0.079(2) Uani 1 1 d . B .
H16 H 0.5061 0.9073 0.5636 0.095 Uiso 1 1 calc R . .
C17A C 0.5796(3) 0.528(2) 0.7527(6) 0.075(9) Uani 0.528(12) 1 d PGD A 1
C18A C 0.5901(5) 0.3074(19) 0.7763(7) 0.104(8) Uani 0.528(12) 1 d PG A 1
H18A H 0.5761 0.1827 0.7541 0.125 Uiso 0.528(12) 1 calc PR A 1
C19A C 0.6213(5) 0.2731(17) 0.8332(7) 0.118(10) Uani 0.528(12) 1 d PG A 1
H19A H 0.6283 0.1254 0.8490 0.142 Uiso 0.528(12) 1 calc PR A 1
C2OA C 0.6421(3) 0.459(3) 0.8664(5) 0.078(6) Uani 0.528(12) 1 d PG A 1
H2OA H 0.6630 0.4365 0.9044 0.093 Uiso 0.528(12) 1 calc PR A 1
C21A C 0.6317(3) 0.680(2) 0.8427(7) 0.108(7) Uani 0.528(12) 1 d PG A 1
H21A H 0.6456 0.8048 0.8649 0.130 Uiso 0.528(12) 1 calc PR A 1
C22A C 0.6004(3) 0.7144(17) 0.7859(7) 0.079(5) Uani 0.528(12) 1 d PG A 1
H22A H 0.5934 0.8620 0.7701 0.095 Uiso 0.528(12) 1 calc PR A 1
C17B C 0.5844(3) 0.526(2) 0.7375(7) 0.062(8) Uani 0.472(12) 1 d PGD A 2
C18B C 0.5860(3) 0.383(3) 0.7999(8) 0.126(13) Uani 0.472(12) 1 d PG A 2
H18B H 0.5647 0.2839 0.8057 0.151 Uiso 0.472(12) 1 calc PR A 2
C19B C 0.6192(4) 0.388(3) 0.8538(6) 0.098(9) Uani 0.472(12) 1 d PG A 2
H19B H 0.6202 0.2927 0.8956 0.117 Uiso 0.472(12) 1 calc PR A 2
C20B C 0.6510(3) 0.536(3) 0.8453(5) 0.064(6) Uani 0.472(12) 1 d PG A 2
H20B H 0.6732 0.5396 0.8814 0.077 Uiso 0.472(12) 1 calc PR A 2
C21B C 0.6494(3) 0.6788(17) 0.7829(7) 0.075(5) Uani 0.472(12) 1 d PG A 2
H21B H 0.6707 0.7778 0.7771 0.091 Uiso 0.472(12) 1 calc PR A 2
C22B C 0.6162(3) 0.6736(16) 0.7290(6) 0.062(4) Uani 0.472(12) 1 d PG A 2
H22B H 0.6151 0.7691 0.6872 0.075 Uiso 0.472(12) 1 calc PR A 2
C23 C 0.18713(18) -0.2685(10) 0.4141(3) 0.0526(15) Uani 1 1 d . . .
C24 C 0.1545(2) -0.2096(11) 0.3644(4) 0.0697(19) Uani 1 1 d . B .
H24 H 0.1543 -0.0714 0.3385 0.084 Uiso 1 1 calc R . .
C25 C 0.1219(2) -0.3577(12) 0.3529(4) 0.073(2) Uani 1 1 d . . .
H25 H 0.1001 -0.3177 0.3187 0.088 Uiso 1 1 calc R B .
C26 C 0.12113(19) -0.5606(10) 0.3906(3) 0.0559(16) Uani 1 1 d . B .
C27 C 0.15478(19) -0.6153(11) 0.4409(3) 0.0622(17) Uani 1 1 d . . .
H27 H 0.1549 -0.7519 0.4675 0.075 Uiso 1 1 calc R B .
C28 C 0.1876(2) -0.4738(11) 0.4520(3) 0.0605(17) Uani 1 1 d . B .
H28 H 0.2099 -0.5158 0.4848 0.073 Uiso 1 1 calc R . .
C29 C 0.0855(2) -0.7132(11) 0.3818(4) 0.0656(18) Uani 1 1 d . . .
C30 C 0.0745(2) -0.8448(14) 0.4392(5) 0.097(2) Uani 1 1 d . B .
H30 H 0.0900 -0.8376 0.4857 0.116 Uiso 1 1 calc R . .
C31 C 0.0418(3) -0.9870(18) 0.4313(6) 0.122(3) Uani 1 1 d . . .
H31 H 0.0349 -1.0728 0.4718 0.146 Uiso 1 1 calc R B .
C32 C 0.0193(3) -1.0005(17) 0.3629(7) 0.119(3) Uani 1 1 d . B .
H32 H -0.0029 -1.0973 0.3564 0.143 Uiso 1 1 calc R . .
C33 C 0.0293(3) -0.8744(18) 0.3050(7) 0.138(4) Uani 1 1 d . . .
H33 H 0.0135 -0.8818 0.2588 0.165 Uiso 1 1 calc R B .
C34 C 0.0627(2) -0.7336(14) 0.3130(5) 0.103(3) Uani 1 1 d . B .
H34 H 0.0698 -0.6521 0.2718 0.124 Uiso 1 1 calc R . .
O1A O 0.2725(4) 0.7603(19) 0.2560(6) 0.056(4) Uani 0.543(15) 1 d PD B 1
C35A C 0.2914(3) 0.9566(19) 0.2279(8) 0.060(4) Uani 0.543(15) 1 d PD B 1
H35A H 0.3165 0.9143 0.2091 0.072 Uiso 0.543(15) 1 calc PR B 1
H35B H 0.2971 1.0697 0.2674 0.072 Uiso 0.543(15) 1 calc PR B 1
C36A C 0.2616(3) 1.052(3) 0.1640(7) 0.062(5) Uani 0.543(15) 1 d PD B 1
H36A H 0.2734 1.1816 0.1403 0.074 Uiso 0.543(15) 1 calc PR B 1
H36B H 0.2548 0.9359 0.1262 0.074 Uiso 0.543(15) 1 calc PR B 1
O1B O 0.2908(4) 0.834(2) 0.2692(6) 0.052(4) Uani 0.457(15) 1 d PD B 2
C35B C 0.2618(4) 0.751(2) 0.2111(9) 0.057(5) Uani 0.457(15) 1 d PD B 2
H35C H 0.2386 0.6894 0.2323 0.068 Uiso 0.457(15) 1 calc PR B 2
H35D H 0.2734 0.6319 0.1824 0.068 Uiso 0.457(15) 1 calc PR B 2
C36B C 0.2498(7) 0.959(2) 0.1609(10) 0.067(7) Uani 0.457(15) 1 d PD B 2
H36C H 0.2739 1.0321 0.1470 0.081 Uiso 0.457(15) 1 calc PR B 2
H36D H 0.2343 0.9064 0.1150 0.081 Uiso 0.457(15) 1 calc PR B 2
C37 C 0.2012(3) 1.2628(14) 0.1475(4) 0.111(3) Uani 1 1 d D B .
H37A H 0.1912 1.1773 0.1028 0.133 Uiso 1 1 calc R . .
H37B H 0.2160 1.3942 0.1322 0.133 Uiso 1 1 calc R . .
C38 C 0.1670(3) 1.3392(17) 0.1881(5) 0.126(3) Uani 1 1 d . . .
H38A H 0.1558 1.2077 0.2116 0.151 Uiso 1 1 calc R . .
H38B H 0.1770 1.4446 0.2278 0.151 Uiso 1 1 calc R . .
C39 C 0.1447(4) 1.6710(19) 0.1324(7) 0.162(5) Uani 1 1 d . . .
H39A H 0.1685 1.6843 0.1061 0.194 Uiso 1 1 calc R . .
H39B H 0.1510 1.7386 0.1819 0.194 Uiso 1 1 calc R . .
C40 C 0.1126(3) 1.799(2) 0.0919(6) 0.145(4) Uani 1 1 d D . .
H40A H 0.1217 1.9531 0.0826 0.174 Uiso 1 1 calc R . .
H40B H 0.1047 1.7272 0.0437 0.174 Uiso 1 1 calc R . .
C41 C 0.0509(4) 1.974(2) 0.1031(9) 0.236(8) Uani 1 1 d D . .
H41A H 0.0287 1.9793 0.1328 0.354 Uiso 1 1 calc R . .
H41B H 0.0413 1.9325 0.0523 0.354 Uiso 1 1 calc R . .
H41C H 0.0635 2.1216 0.1034 0.354 Uiso 1 1 calc R . .
N1 N 0.44368(16) 0.6499(9) 0.5319(3) 0.0683(15) Uani 1 1 d . B .
N2 N 0.4367(2) 0.8620(10) 0.5021(4) 0.094(2) Uani 1 1 d . . .
N3 N 0.4025(2) 0.8526(10) 0.4596(4) 0.0888(19) Uani 1 1 d . B .
N4 N 0.22025(14) -0.1169(8) 0.4271(2) 0.0517(13) Uani 1 1 d . B .
N5 N 0.24249(18) -0.1105(10) 0.4953(3) 0.0751(17) Uani 1 1 d . . .
N6 N 0.26951(17) 0.0483(10) 0.4923(3) 0.0723(17) Uani 1 1 d . B .
O2 O 0.22658(14) 1.1227(8) 0.1969(2) 0.0809(14) Uani 1 1 d D . .
O3 O 0.13645(18) 1.4467(11) 0.1408(4) 0.125(2) Uani 1 1 d . . .
O4 O 0.0793(3) 1.8092(16) 0.1337(6) 0.218(4) Uani 1 1 d 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
C6 C1 O1B 137.2(8) . . ?
C6 C1 C2 120.4(6) . . ?
O1B C1 C2 102.4(8) . . ?
C6 C1 O1A 106.2(7) . . ?
O1B C1 O1A 31.2(4) . . ?
C2 C1 O1A 133.4(8) . . ?
C1 C2 C3 119.0(6) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C4 C3 C2 120.3(6) . . ?
C4 C3 C7 121.1(6) . . ?
C2 C3 C7 118.6(6) . . ?
C3 C4 C5 120.0(6) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 119.3(6) . . ?
C6 C5 C9 119.6(6) . . ?
C4 C5 C9 121.1(5) . . ?
C5 C6 C1 121.1(6) . . ?
C5 C6 H6 119.5 . . ?
C1 C6 H6 119.5 . . ?
C8 C7 N3 107.8(6) . . ?
C8 C7 C3 130.6(6) . . ?
N3 C7 C3 121.6(6) . . ?
N1 C8 C7 105.3(5) . . ?
N1 C8 H8 127.3 . . ?
C7 C8 H8 127.3 . . ?
N6 C9 C10 108.2(5) . . ?
N6 C9 C5 124.6(5) . . ?
C10 C9 C5 127.2(5) . . ?
N4 C10 C9 105.2(5) . . ?
N4 C10 H10 127.4 . . ?
C9 C10 H10 127.4 . . ?
C12 C11 C16 118.9(7) . . ?
C12 C11 N1 121.3(6) . . ?
C16 C11 N1 119.7(6) . . ?
C11 C12 C13 119.5(6) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C12 C13 C14 122.3(6) . . ?
C12 C13 H13 118.8 . . ?
C14 C13 H13 118.8 . . ?
C15 C14 C13 116.4(6) . . ?
C15 C14 C17B 118.5(8) . . ?
C13 C14 C17B 124.7(8) . . ?
C15 C14 C17A 123.7(7) . . ?
C13 C14 C17A 119.6(7) . . ?
C17B C14 C17A 12.6(9) . . ?
C16 C15 C14 122.0(6) . . ?
C16 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C15 C16 C11 120.8(7) . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
C18A C17A C22A 120.0 . . ?
C18A C17A C14 117.3(9) . . ?
C22A C17A C14 122.6(9) . . ?
C17A C18A C19A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C19A C18A H18A 120.0 . . ?
C2OA C19A C18A 120.0 . . ?
C2OA C19A H19A 120.0 . . ?
C18A C19A H19A 120.0 . . ?
C19A C2OA C21A 120.0 . . ?
C19A C2OA H2OA 120.0 . . ?
C21A C2OA H2OA 120.0 . . ?
C2OA C21A C22A 120.0 . . ?
C2OA C21A H21A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C21A C22A C17A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C17A C22A H22A 120.0 . . ?
C18B C17B C22B 120.0 . . ?
C18B C17B C14 120.0(9) . . ?
C22B C17B C14 119.0(9) . . ?
C17B C18B C19B 120.0 . . ?
C17B C18B H18B 120.0 . . ?
C19B C18B H18B 120.0 . . ?
C20B C19B C18B 120.0 . . ?
C20B C19B H19B 120.0 . . ?
C18B C19B H19B 120.0 . . ?
C19B C20B C21B 120.0 . . ?
C19B C20B H20B 120.0 . . ?
C21B C20B H20B 120.0 . . ?
C20B C21B C22B 120.0 . . ?
C20B C21B H21B 120.0 . . ?
C22B C21B H21B 120.0 . . ?
C21B C22B C17B 120.0 . . ?
C21B C22B H22B 120.0 . . ?
C17B C22B H22B 120.0 . . ?
C24 C23 C28 120.1(6) . . ?
C24 C23 N4 120.0(5) . . ?
C28 C23 N4 119.9(5) . . ?
C23 C24 C25 119.6(6) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C26 C25 C24 121.7(6) . . ?
C26 C25 H25 119.1 . . ?
C24 C25 H25 119.1 . . ?
C25 C26 C27 117.2(6) . . ?
C25 C26 C29 121.9(6) . . ?
C27 C26 C29 120.8(6) . . ?
C28 C27 C26 122.0(6) . . ?
C28 C27 H27 119.0 . . ?
C26 C27 H27 119.0 . . ?
C27 C28 C23 119.3(6) . . ?
C27 C28 H28 120.4 . . ?
C23 C28 H28 120.4 . . ?
C30 C29 C34 116.9(7) . . ?
C30 C29 C26 122.5(6) . . ?
C34 C29 C26 120.5(7) . . ?
C29 C30 C31 122.8(8) . . ?
C29 C30 H30 118.6 . . ?
C31 C30 H30 118.6 . . ?
C32 C31 C30 118.9(9) . . ?
C32 C31 H31 120.6 . . ?
C30 C31 H31 120.6 . . ?
C31 C32 C33 120.1(9) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 C34 120.8(9) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C33 C34 C29 120.5(8) . . ?
C33 C34 H34 119.8 . . ?
C29 C34 H34 119.8 . . ?
C1 O1A C35A 112.2(11) . . ?
O1A C35A C36A 106.1(11) . . ?
O1A C35A H35A 110.5 . . ?
C36A C35A H35A 110.5 . . ?
O1A C35A H35B 110.5 . . ?
C36A C35A H35B 110.5 . . ?
H35A C35A H35B 108.7 . . ?
O2 C36A C35A 107.1(8) . . ?
O2 C36A H36A 110.3 . . ?
C35A C36A H36A 110.3 . . ?
O2 C36A H36B 110.3 . . ?
C35A C36A H36B 110.3 . . ?
H36A C36A H36B 108.6 . . ?
C35B O1B C1 105.7(12) . . ?
O1B C35B C36B 105.7(14) . . ?
O1B C35B H35C 110.6 . . ?
C36B C35B H35C 110.6 . . ?
O1B C35B H35D 110.6 . . ?
C36B C35B H35D 110.6 . . ?
H35C C35B H35D 108.7 . . ?
O2 C36B C35B 112.8(10) . . ?
O2 C36B H36C 109.0 . . ?
C35B C36B H36C 109.0 . . ?
O2 C36B H36D 109.0 . . ?
C35B C36B H36D 109.0 . . ?
H36C C36B H36D 107.8 . . ?
O2 C37 C38 108.0(6) . . ?
O2 C37 H37A 110.1 . . ?
C38 C37 H37A 110.1 . . ?
O2 C37 H37B 110.1 . . ?
C38 C37 H37B 110.1 . . ?
H37A C37 H37B 108.4 . . ?
O3 C38 C37 112.8(7) . . ?
O3 C38 H38A 109.0 . . ?
C37 C38 H38A 109.0 . . ?
O3 C38 H38B 109.0 . . ?
C37 C38 H38B 109.0 . . ?
H38A C38 H38B 107.8 . . ?
O3 C39 C40 114.3(10) . . ?
O3 C39 H39A 108.7 . . ?
C40 C39 H39A 108.7 . . ?
O3 C39 H39B 108.7 . . ?
C40 C39 H39B 108.7 . . ?
H39A C39 H39B 107.6 . . ?
O4 C40 C39 110.2(10) . . ?
O4 C40 H40A 109.6 . . ?
C39 C40 H40A 109.6 . . ?
O4 C40 H40B 109.6 . . ?
C39 C40 H40B 109.6 . . ?
H40A C40 H40B 108.1 . . ?
O4 C41 H41A 109.5 . . ?
O4 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O4 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C8 N1 N2 110.5(6) . . ?
C8 N1 C11 129.9(5) . . ?
N2 N1 C11 119.6(6) . . ?
N3 N2 N1 107.0(6) . . ?
N2 N3 C7 109.4(6) . . ?
C10 N4 N5 109.7(5) . . ?
C10 N4 C23 129.8(5) . . ?
N5 N4 C23 120.4(5) . . ?
N6 N5 N4 107.3(5) . . ?
N5 N6 C9 109.5(5) . . ?
C37 O2 C36A 111.9(8) . . ?
C37 O2 C36B 115.1(9) . . ?
C36A O2 C36B 27.3(10) . . ?
C39 O3 C38 110.9(8) . . ?
C40 O4 C41 110.9(10) . . ?
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
C1 C6 1.371(8) . ?
C1 O1B 1.369(14) . ?
C1 C2 1.382(8) . ?
C1 O1A 1.452(12) . ?
C2 C3 1.403(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.376(7) . ?
C3 C7 1.465(8) . ?
C4 C5 1.395(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.376(7) . ?
C5 C9 1.473(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.369(8) . ?
C7 N3 1.364(8) . ?
C8 N1 1.341(7) . ?
C8 H8 0.9300 . ?
C9 N6 1.349(7) . ?
C9 C10 1.366(7) . ?
C10 N4 1.347(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.366(8) . ?
C11 C16 1.381(8) . ?
C11 N1 1.428(8) . ?
C12 C13 1.381(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.382(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.380(8) . ?
C14 C17B 1.478(5) . ?
C14 C17A 1.521(5) . ?
C15 C16 1.353(9) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17A C18A 1.3900 . ?
C17A C22A 1.3900 . ?
C18A C19A 1.3900 . ?
C18A H18A 0.9300 . ?
C19A C2OA 1.3900 . ?
C19A H19A 0.9300 . ?
C2OA C21A 1.3900 . ?
C2OA H2OA 0.9300 . ?
C21A C22A 1.3900 . ?
C21A H21A 0.9300 . ?
C22A H22A 0.9300 . ?
C17B C18B 1.3900 . ?
C17B C22B 1.3900 . ?
C18B C19B 1.3900 . ?
C18B H18B 0.9300 . ?
C19B C20B 1.3900 . ?
C19B H19B 0.9300 . ?
C20B C21B 1.3900 . ?
C20B H20B 0.9300 . ?
C21B C22B 1.3900 . ?
C21B H21B 0.9300 . ?
C22B H22B 0.9300 . ?
C23 C24 1.373(8) . ?
C23 C28 1.377(8) . ?
C23 N4 1.417(7) . ?
C24 C25 1.389(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.366(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.398(8) . ?
C26 C29 1.482(8) . ?
C27 C28 1.370(8) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.365(9) . ?
C29 C34 1.380(9) . ?
C30 C31 1.370(10) . ?
C30 H30 0.9300 . ?
C31 C32 1.366(11) . ?
C31 H31 0.9300 . ?
C32 C33 1.342(12) . ?
C32 H32 0.9300 . ?
C33 C34 1.382(11) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
O1A C35A 1.428(5) . ?
C35A C36A 1.538(5) . ?
C35A H35A 0.9700 . ?
C35A H35B 0.9700 . ?
C36A O2 1.427(5) . ?
C36A H36A 0.9700 . ?
C36A H36B 0.9700 . ?
O1B C35B 1.425(5) . ?
C35B C36B 1.537(5) . ?
C35B H35C 0.9700 . ?
C35B H35D 0.9700 . ?
C36B O2 1.430(5) . ?
C36B H36C 0.9700 . ?
C36B H36D 0.9700 . ?
C37 O2 1.416(4) . ?
C37 C38 1.489(11) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 O3 1.402(8) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 O3 1.352(10) . ?
C39 C40 1.440(12) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 O4 1.407(5) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 O4 1.419(5) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
N1 N2 1.359(7) . ?
N2 N3 1.303(7) . ?
N4 N5 1.358(6) . ?
N5 N6 1.300(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
C6 C1 C2 C3 0.6(9) . . . . ?
O1B C1 C2 C3 178.9(8) . . . . ?
O1A C1 C2 C3 -177.6(9) . . . . ?
C1 C2 C3 C4 -1.0(9) . . . . ?
C1 C2 C3 C7 179.9(6) . . . . ?
C2 C3 C4 C5 0.1(8) . . . . ?
C7 C3 C4 C5 179.2(6) . . . . ?
C3 C4 C5 C6 1.2(8) . . . . ?
C3 C4 C5 C9 -176.3(5) . . . . ?
C4 C5 C6 C1 -1.7(9) . . . . ?
C9 C5 C6 C1 175.9(5) . . . . ?
O1B C1 C6 C5 -176.8(10) . . . . ?
C2 C1 C6 C5 0.8(9) . . . . ?
O1A C1 C6 C5 179.4(7) . . . . ?
C4 C3 C7 C8 19.4(10) . . . . ?
C2 C3 C7 C8 -161.5(7) . . . . ?
C4 C3 C7 N3 -159.0(6) . . . . ?
C2 C3 C7 N3 20.1(9) . . . . ?
N3 C7 C8 N1 -0.1(7) . . . . ?
C3 C7 C8 N1 -178.7(6) . . . . ?
C6 C5 C9 N6 -158.4(6) . . . . ?
C4 C5 C9 N6 19.1(9) . . . . ?
C6 C5 C9 C10 19.5(9) . . . . ?
C4 C5 C9 C10 -163.0(6) . . . . ?
N6 C9 C10 N4 0.1(6) . . . . ?
C5 C9 C10 N4 -178.1(5) . . . . ?
C16 C11 C12 C13 -1.2(11) . . . . ?
N1 C11 C12 C13 -177.3(6) . . . . ?
C11 C12 C13 C14 1.9(12) . . . . ?
C12 C13 C14 C15 -2.6(10) . . . . ?
C12 C13 C14 C17B -175.2(9) . . . . ?
C12 C13 C14 C17A 171.2(9) . . . . ?
C13 C14 C15 C16 2.9(10) . . . . ?
C17B C14 C15 C16 175.9(9) . . . . ?
C17A C14 C15 C16 -170.7(9) . . . . ?
C14 C15 C16 C11 -2.4(11) . . . . ?
C12 C11 C16 C15 1.5(11) . . . . ?
N1 C11 C16 C15 177.5(6) . . . . ?
C15 C14 C17A C18A -157.4(7) . . . . ?
C13 C14 C17A C18A 29.2(10) . . . . ?
C17B C14 C17A C18A -88(4) . . . . ?
C15 C14 C17A C22A 19.9(14) . . . . ?
C13 C14 C17A C22A -153.4(8) . . . . ?
C17B C14 C17A C22A 89(4) . . . . ?
C22A C17A C18A C19A 0.0 . . . . ?
C14 C17A C18A C19A 177.4(11) . . . . ?
C17A C18A C19A C2OA 0.0 . . . . ?
C18A C19A C2OA C21A 0.0 . . . . ?
C19A C2OA C21A C22A 0.0 . . . . ?
C2OA C21A C22A C17A 0.0 . . . . ?
C18A C17A C22A C21A 0.0 . . . . ?
C14 C17A C22A C21A -177.3(11) . . . . ?
C15 C14 C17B C18B 159.6(7) . . . . ?
C13 C14 C17B C18B -28.0(11) . . . . ?
C17A C14 C17B C18B 42(4) . . . . ?
C15 C14 C17B C22B -8.9(13) . . . . ?
C13 C14 C17B C22B 163.6(8) . . . . ?
C17A C14 C17B C22B -127(5) . . . . ?
C22B C17B C18B C19B 0.0 . . . . ?
C14 C17B C18B C19B -168.3(11) . . . . ?
C17B C18B C19B C20B 0.0 . . . . ?
C18B C19B C20B C21B 0.0 . . . . ?
C19B C20B C21B C22B 0.0 . . . . ?
C20B C21B C22B C17B 0.0 . . . . ?
C18B C17B C22B C21B 0.0 . . . . ?
C14 C17B C22B C21B 168.4(11) . . . . ?
C28 C23 C24 C25 0.4(9) . . . . ?
N4 C23 C24 C25 -179.0(6) . . . . ?
C23 C24 C25 C26 0.8(10) . . . . ?
C24 C25 C26 C27 -0.8(10) . . . . ?
C24 C25 C26 C29 176.6(6) . . . . ?
C25 C26 C27 C28 -0.5(9) . . . . ?
C29 C26 C27 C28 -177.8(6) . . . . ?
C26 C27 C28 C23 1.6(9) . . . . ?
C24 C23 C28 C27 -1.5(9) . . . . ?
N4 C23 C28 C27 177.8(5) . . . . ?
C25 C26 C29 C30 -146.6(7) . . . . ?
C27 C26 C29 C30 30.6(9) . . . . ?
C25 C26 C29 C34 35.7(10) . . . . ?
C27 C26 C29 C34 -147.1(7) . . . . ?
C34 C29 C30 C31 -1.9(12) . . . . ?
C26 C29 C30 C31 -179.7(8) . . . . ?
C29 C30 C31 C32 0.9(14) . . . . ?
C30 C31 C32 C33 -0.6(16) . . . . ?
C31 C32 C33 C34 1.5(17) . . . . ?
C32 C33 C34 C29 -2.6(15) . . . . ?
C30 C29 C34 C33 2.7(12) . . . . ?
C26 C29 C34 C33 -179.4(8) . . . . ?
C6 C1 O1A C35A -178.6(9) . . . . ?
O1B C1 O1A C35A 6.4(14) . . . . ?
C2 C1 O1A C35A -0.3(15) . . . . ?
C1 O1A C35A C36A -175.6(9) . . . . ?
O1A C35A C36A O2 63.4(15) . . . . ?
C6 C1 O1B C35B -21.6(18) . . . . ?
C2 C1 O1B C35B 160.5(12) . . . . ?
O1A C1 O1B C35B -14.6(14) . . . . ?
C1 O1B C35B C36B 169.6(11) . . . . ?
O1B C35B C36B O2 -70(2) . . . . ?
O2 C37 C38 O3 -169.8(7) . . . . ?
O3 C39 C40 O4 66.3(14) . . . . ?
C7 C8 N1 N2 0.4(7) . . . . ?
C7 C8 N1 C11 178.0(6) . . . . ?
C12 C11 N1 C8 -12.1(10) . . . . ?
C16 C11 N1 C8 171.9(6) . . . . ?
C12 C11 N1 N2 165.3(6) . . . . ?
C16 C11 N1 N2 -10.7(9) . . . . ?
C8 N1 N2 N3 -0.4(8) . . . . ?
C11 N1 N2 N3 -178.3(6) . . . . ?
N1 N2 N3 C7 0.3(8) . . . . ?
C8 C7 N3 N2 -0.1(8) . . . . ?
C3 C7 N3 N2 178.6(6) . . . . ?
C9 C10 N4 N5 0.2(6) . . . . ?
C9 C10 N4 C23 177.0(5) . . . . ?
C24 C23 N4 C10 -27.6(9) . . . . ?
C28 C23 N4 C10 153.1(6) . . . . ?
C24 C23 N4 N5 148.9(6) . . . . ?
C28 C23 N4 N5 -30.4(8) . . . . ?
C10 N4 N5 N6 -0.3(7) . . . . ?
C23 N4 N5 N6 -177.5(5) . . . . ?
N4 N5 N6 C9 0.4(7) . . . . ?
C10 C9 N6 N5 -0.3(7) . . . . ?
C5 C9 N6 N5 178.0(5) . . . . ?
C38 C37 O2 C36A -176.4(10) . . . . ?
C38 C37 O2 C36B 153.9(12) . . . . ?
C35A C36A O2 C37 165.8(9) . . . . ?
C35A C36A O2 C36B -91(3) . . . . ?
C35B C36B O2 C37 -155.1(13) . . . . ?
C35B C36B O2 C36A 116(4) . . . . ?
C40 C39 O3 C38 -173.0(9) . . . . ?
C37 C38 O3 C39 -84.7(11) . . . . ?
C39 C40 O4 C41 167.4(11) . . . . ?
