#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/43/7104308.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_7104308
loop_
_publ_author_name
'Tzadka Bukhaltsev, Ella'
'Goldberg, Israel'
'Vigalok, Arkadi'
_publ_section_title
;
 Entry to new N,O-ligands from oxygen-depleted calixarenes.
;
_journal_issue                   15
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2041
_journal_page_last               2043
_journal_paper_doi               10.1039/b816343j
_journal_volume                  34
_journal_year                    2009
_chemical_formula_moiety         'C62 H70 N6 O2'
_chemical_formula_sum            'C62 H70 N6 O2'
_chemical_formula_weight         931.24
_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                 98.280(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6844(5)
_cell_length_b                   41.4198(15)
_cell_length_c                   10.9193(4)
_cell_measurement_reflns_used    5570
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      1.41
_cell_volume                     5229.5(4)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius B.V.'
_computing_data_reduction        'Denzo & Scalepack'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 12.8
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '0.4 deg. 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  0.0720
_diffrn_reflns_av_sigmaI/netI    0.0771
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            18124
_diffrn_reflns_theta_full        23.00
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         1.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         6705
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1232
_refine_ls_R_factor_gt           0.0771
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0754P)²+7.9388P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1661
_refine_ls_wR_factor_ref         0.1923
_reflns_number_gt                4505
_reflns_number_total             6705
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b816343j.txt
_cod_data_source_block           ar26
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7104308
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 1.1159(4) 0.15454(10) 0.3867(4) 0.0327(11) Uani 1 1 d . . .
H1A H 1.1042 0.1774 0.3619 0.039 Uiso 1 1 calc R . .
H1B H 1.1988 0.1514 0.4187 0.039 Uiso 1 1 calc R . .
C2 C 1.0808(4) 0.13274(10) 0.2759(4) 0.0300(11) Uani 1 1 d . . .
C3 C 1.1455(4) 0.10546(10) 0.2579(4) 0.0348(11) Uani 1 1 d . . .
H3 H 1.2179 0.1027 0.3090 0.042 Uiso 1 1 calc R . .
C4 C 1.1104(4) 0.08192(10) 0.1692(4) 0.0331(11) Uani 1 1 d . . .
C5 C 1.0067(4) 0.08817(10) 0.0918(4) 0.0336(11) Uani 1 1 d . . .
H5 H 0.9807 0.0730 0.0287 0.040 Uiso 1 1 calc R . .
C6 C 0.9403(4) 0.11522(10) 0.1024(4) 0.0306(11) Uani 1 1 d . . .
C7 C 0.9766(4) 0.13732(10) 0.1962(4) 0.0310(11) Uani 1 1 d . . .
C8 C 0.8247(4) 0.12098(10) 0.0223(4) 0.0302(11) Uani 1 1 d . . .
H8A H 0.8194 0.1077 -0.0538 0.036 Uiso 1 1 calc R . .
H8B H 0.8177 0.1440 -0.0022 0.036 Uiso 1 1 calc R . .
C9 C 0.7270(4) 0.11191(10) 0.0950(4) 0.0303(11) Uani 1 1 d . . .
C10 C 0.7210(4) 0.07980(10) 0.1289(4) 0.0317(11) Uani 1 1 d . . .
H10 H 0.7697 0.0647 0.0962 0.038 Uiso 1 1 calc R . .
C11 C 0.6462(4) 0.06860(11) 0.2095(4) 0.0337(11) Uani 1 1 d . . .
C12 C 0.5776(4) 0.09173(11) 0.2550(4) 0.0327(11) Uani 1 1 d . . .
H12 H 0.5273 0.0851 0.3112 0.039 Uiso 1 1 calc R . .
C13 C 0.5788(4) 0.12422(10) 0.2223(4) 0.0294(11) Uani 1 1 d . . .
C14 C 0.6517(4) 0.13441(10) 0.1372(4) 0.0302(11) Uani 1 1 d . . .
C15 C 0.5027(4) 0.14677(11) 0.2870(4) 0.0333(11) Uani 1 1 d . . .
H15A H 0.5087 0.1691 0.2558 0.040 Uiso 1 1 calc R . .
H15B H 0.4209 0.1399 0.2682 0.040 Uiso 1 1 calc R . .
C16 C 0.5407(4) 0.14609(10) 0.4258(4) 0.0300(11) Uani 1 1 d . . .
C17 C 0.4868(4) 0.12483(10) 0.4986(4) 0.0332(11) Uani 1 1 d . . .
H17 H 0.4194 0.1138 0.4616 0.040 Uiso 1 1 calc R . .
C18 C 0.5274(4) 0.11903(11) 0.6236(4) 0.0350(11) Uani 1 1 d . . .
C19 C 0.6254(4) 0.13629(10) 0.6739(4) 0.0341(11) Uani 1 1 d . . .
H19 H 0.6554 0.1328 0.7585 0.041 Uiso 1 1 calc R . .
C20 C 0.6809(4) 0.15810(10) 0.6075(4) 0.0298(11) Uani 1 1 d . . .
C21 C 0.6373(4) 0.16316(10) 0.4810(4) 0.0295(11) Uani 1 1 d . . .
C22 C 0.7935(4) 0.17400(10) 0.6610(4) 0.0328(11) Uani 1 1 d . . .
H22A H 0.8015 0.1739 0.7525 0.039 Uiso 1 1 calc R . .
H22B H 0.7943 0.1967 0.6327 0.039 Uiso 1 1 calc R . .
C23 C 0.8934(4) 0.15556(10) 0.6188(4) 0.0294(11) Uani 1 1 d . . .
C24 C 0.9070(4) 0.12353(10) 0.6560(4) 0.0329(11) Uani 1 1 d . . .
H24 H 0.8607 0.1158 0.7145 0.040 Uiso 1 1 calc R . .
C25 C 0.9830(4) 0.10222(10) 0.6136(4) 0.0326(11) Uani 1 1 d . . .
C26 C 1.0493(4) 0.11464(10) 0.5286(4) 0.0326(11) Uani 1 1 d . . .
H26 H 1.1025 0.1007 0.4968 0.039 Uiso 1 1 calc R . .
C27 C 1.0416(4) 0.14625(10) 0.4884(4) 0.0320(11) Uani 1 1 d . . .
C28 C 0.9643(4) 0.16759(10) 0.5345(4) 0.0288(11) Uani 1 1 d . . .
O29 O 0.9037(2) 0.16261(7) 0.2048(3) 0.0343(8) Uani 1 1 d . . .
H29 H 0.9317 0.1748 0.2631 0.051 Uiso 1 1 calc R . .
O30 O 0.6976(2) 0.18508(7) 0.4230(3) 0.0365(8) Uani 1 1 d . . .
H30 H 0.6678 0.1867 0.3485 0.055 Uiso 1 1 calc R . .
C31 C 0.6480(4) 0.16845(10) 0.0938(4) 0.0302(11) Uani 1 1 d . . .
C32 C 0.6241(4) 0.18058(11) -0.0242(4) 0.0342(11) Uani 1 1 d . . .
H32 H 0.6077 0.1686 -0.0988 0.041 Uiso 1 1 calc R . .
N33 N 0.6285(3) 0.21271(9) -0.0124(3) 0.0369(10) Uani 1 1 d . . .
N34 N 0.6530(3) 0.22150(9) 0.1081(3) 0.0392(10) Uani 1 1 d . . .
N35 N 0.6647(3) 0.19447(9) 0.1715(3) 0.0353(10) Uani 1 1 d . . .
C36 C 0.6024(4) 0.23751(11) -0.1096(4) 0.0428(13) Uani 1 1 d . . .
H36A H 0.6635 0.2376 -0.1637 0.051 Uiso 1 1 calc R . .
H36B H 0.6003 0.2591 -0.0712 0.051 Uiso 1 1 calc R . .
C37 C 0.4860(4) 0.23015(11) -0.1860(4) 0.0404(13) Uani 1 1 d . . .
C38 C 0.3833(5) 0.23514(12) -0.1380(5) 0.0503(14) Uani 1 1 d . . .
H38 H 0.3843 0.2451 -0.0595 0.060 Uiso 1 1 calc R . .
C39 C 0.2789(5) 0.22541(14) -0.2063(6) 0.0623(16) Uani 1 1 d . . .
H39 H 0.2086 0.2288 -0.1742 0.075 Uiso 1 1 calc R . .
C40 C 0.2770(5) 0.21074(13) -0.3208(6) 0.0608(17) Uani 1 1 d . . .
H40 H 0.2058 0.2038 -0.3663 0.073 Uiso 1 1 calc R . .
C41 C 0.3780(5) 0.20633(13) -0.3676(5) 0.0587(16) Uani 1 1 d . . .
H41 H 0.3766 0.1967 -0.4467 0.070 Uiso 1 1 calc R . .
C42 C 0.4818(5) 0.21573(11) -0.3013(5) 0.0488(14) Uani 1 1 d . . .
H42 H 0.5514 0.2123 -0.3349 0.059 Uiso 1 1 calc R . .
C43 C 0.9553(3) 0.20180(10) 0.4950(4) 0.0280(11) Uani 1 1 d . . .
C44 C 0.9513(4) 0.22963(10) 0.5619(4) 0.0334(11) Uani 1 1 d . . .
H44 H 0.9551 0.2315 0.6491 0.040 Uiso 1 1 calc R . .
N45 N 0.9476(3) 0.21059(8) 0.3737(3) 0.0328(9) Uani 1 1 d . . .
N46 N 0.9389(3) 0.24228(9) 0.3633(3) 0.0351(9) Uani 1 1 d . . .
N47 N 0.9411(3) 0.25379(8) 0.4783(3) 0.0322(9) Uani 1 1 d . . .
C48 C 0.9379(4) 0.28843(10) 0.4989(4) 0.0392(12) Uani 1 1 d . . .
H48A H 0.9050 0.2926 0.5761 0.047 Uiso 1 1 calc R . .
H48B H 0.8863 0.2986 0.4298 0.047 Uiso 1 1 calc R . .
C49 C 1.0557(4) 0.30380(10) 0.5091(4) 0.0347(12) Uani 1 1 d . . .
C50 C 1.1470(4) 0.29339(11) 0.5967(4) 0.0424(13) Uani 1 1 d . . .
H50 H 1.1354 0.2759 0.6500 0.051 Uiso 1 1 calc R . .
C51 C 1.2525(4) 0.30793(11) 0.6069(4) 0.0431(13) Uani 1 1 d . . .
H51 H 1.3138 0.3001 0.6661 0.052 Uiso 1 1 calc R . .
C52 C 1.2723(4) 0.33386(12) 0.5330(5) 0.0471(13) Uani 1 1 d . . .
H52 H 1.3459 0.3440 0.5413 0.057 Uiso 1 1 calc R . .
C53 C 1.1822(4) 0.34455(11) 0.4465(5) 0.0458(13) Uani 1 1 d . . .
H53 H 1.1940 0.3623 0.3948 0.055 Uiso 1 1 calc R . .
C54 C 1.0752(4) 0.32981(11) 0.4342(4) 0.0404(12) Uani 1 1 d . . .
H54 H 1.0144 0.3375 0.3741 0.048 Uiso 1 1 calc R . .
C55 C 1.1836(4) 0.05188(11) 0.1564(4) 0.0375(12) Uani 1 1 d . . .
C56 C 1.2347(5) 0.03881(12) 0.2855(4) 0.0540(15) Uani 1 1 d . . .
H56A H 1.2884 0.0547 0.3281 0.081 Uiso 1 1 calc R . .
H56B H 1.2761 0.0186 0.2760 0.081 Uiso 1 1 calc R . .
H56C H 1.1720 0.0348 0.3343 0.081 Uiso 1 1 calc R . .
C57 C 1.1129(4) 0.02425(11) 0.0900(4) 0.0453(13) Uani 1 1 d . . .
H57A H 1.0486 0.0189 0.1348 0.068 Uiso 1 1 calc R . .
H57B H 1.1626 0.0053 0.0871 0.068 Uiso 1 1 calc R . .
H57C H 1.0824 0.0309 0.0055 0.068 Uiso 1 1 calc R . .
C58 C 1.2831(4) 0.06071(12) 0.0847(4) 0.0491(14) Uani 1 1 d . . .
H58A H 1.2513 0.0686 0.0021 0.074 Uiso 1 1 calc R . .
H58B H 1.3308 0.0416 0.0769 0.074 Uiso 1 1 calc R . .
H58C H 1.3307 0.0777 0.1293 0.074 Uiso 1 1 calc R . .
C59 C 0.6488(4) 0.03287(10) 0.2453(4) 0.0383(12) Uani 1 1 d . . .
C60 C 0.5692(5) 0.02543(12) 0.3414(5) 0.0647(17) Uani 1 1 d . . .
H60A H 0.5953 0.0375 0.4175 0.097 Uiso 1 1 calc R . .
H60B H 0.5714 0.0022 0.3594 0.097 Uiso 1 1 calc R . .
H60C H 0.4899 0.0318 0.3088 0.097 Uiso 1 1 calc R . .
C61 C 0.7713(5) 0.02301(13) 0.2996(6) 0.079(2) Uani 1 1 d . . .
H61A H 0.7967 0.0358 0.3742 0.118 Uiso 1 1 calc R . .
H61B H 0.8235 0.0269 0.2385 0.118 Uiso 1 1 calc R . .
H61C H 0.7725 0.0000 0.3210 0.118 Uiso 1 1 calc R . .
C62 C 0.6111(6) 0.01254(12) 0.1321(5) 0.0691(18) Uani 1 1 d . . .
H62A H 0.6167 -0.0104 0.1546 0.104 Uiso 1 1 calc R . .
H62B H 0.6613 0.0170 0.0695 0.104 Uiso 1 1 calc R . .
H62C H 0.5309 0.0178 0.0985 0.104 Uiso 1 1 calc R . .
C63 C 0.9947(4) 0.06711(11) 0.6569(4) 0.0388(12) Uani 1 1 d . . .
C64 C 0.8808(5) 0.05455(12) 0.6898(6) 0.0695(18) Uani 1 1 d . . .
H64A H 0.8197 0.0576 0.6193 0.104 Uiso 1 1 calc R . .
H64B H 0.8610 0.0664 0.7615 0.104 Uiso 1 1 calc R . .
H64C H 0.8882 0.0315 0.7098 0.104 Uiso 1 1 calc R . .
C65 C 1.0862(5) 0.06579(13) 0.7726(4) 0.0591(16) Uani 1 1 d . . .
H65A H 1.0980 0.0433 0.7997 0.089 Uiso 1 1 calc R . .
H65B H 1.0599 0.0785 0.8389 0.089 Uiso 1 1 calc R . .
H65C H 1.1592 0.0747 0.7531 0.089 Uiso 1 1 calc R . .
C66 C 1.0336(4) 0.04520(11) 0.5585(4) 0.0485(14) Uani 1 1 d . . .
H66A H 1.0344 0.0227 0.5868 0.073 Uiso 1 1 calc R . .
H66B H 1.1115 0.0514 0.5443 0.073 Uiso 1 1 calc R . .
H66C H 0.9799 0.0473 0.4813 0.073 Uiso 1 1 calc R . .
C67 C 0.4694(4) 0.09512(12) 0.7032(4) 0.0449(13) Uani 1 1 d . . .
C68 C 0.3781(4) 0.07484(12) 0.6255(5) 0.0522(14) Uani 1 1 d . . .
H68A H 0.3463 0.0591 0.6787 0.078 Uiso 1 1 calc R . .
H68B H 0.4132 0.0634 0.5617 0.078 Uiso 1 1 calc R . .
H68C H 0.3160 0.0889 0.5861 0.078 Uiso 1 1 calc R . .
C69 C 0.4196(6) 0.11303(15) 0.8029(6) 0.091(3) Uani 1 1 d . . .
H69A H 0.3599 0.1280 0.7650 0.137 Uiso 1 1 calc R . .
H69B H 0.4811 0.1252 0.8536 0.137 Uiso 1 1 calc R . .
H69C H 0.3853 0.0976 0.8552 0.137 Uiso 1 1 calc R . .
C70 C 0.5622(5) 0.07087(15) 0.7660(6) 0.082(2) Uani 1 1 d . . .
H70A H 0.5250 0.0550 0.8139 0.124 Uiso 1 1 calc R . .
H70B H 0.6213 0.0827 0.8213 0.124 Uiso 1 1 calc R . .
H70C H 0.5984 0.0598 0.7023 0.124 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'
H H 0.0000 0.0000 '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'
N N 0.0061 0.0033 '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
C2 C1 C27 109.0(3) . . ?
C2 C1 H1A 109.9 . . ?
C27 C1 H1A 109.9 . . ?
C2 C1 H1B 109.9 . . ?
C27 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
C3 C2 C7 117.6(4) . . ?
C3 C2 C1 120.4(4) . . ?
C7 C2 C1 121.6(4) . . ?
C2 C3 C4 123.7(4) . . ?
C2 C3 H3 118.1 . . ?
C4 C3 H3 118.1 . . ?
C3 C4 C5 115.7(4) . . ?
C3 C4 C55 121.4(4) . . ?
C5 C4 C55 122.9(4) . . ?
C6 C5 C4 123.4(4) . . ?
C6 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
C5 C6 C7 118.7(4) . . ?
C5 C6 C8 123.0(4) . . ?
C7 C6 C8 118.1(4) . . ?
O29 C7 C6 115.4(4) . . ?
O29 C7 C2 123.8(4) . . ?
C6 C7 C2 120.8(4) . . ?
C6 C8 C9 109.4(3) . . ?
C6 C8 H8A 109.8 . . ?
C9 C8 H8A 109.8 . . ?
C6 C8 H8B 109.8 . . ?
C9 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
C10 C9 C14 119.5(4) . . ?
C10 C9 C8 116.4(4) . . ?
C14 C9 C8 123.9(4) . . ?
C9 C10 C11 123.0(4) . . ?
C9 C10 H10 118.5 . . ?
C11 C10 H10 118.5 . . ?
C12 C11 C10 116.1(4) . . ?
C12 C11 C59 124.7(4) . . ?
C10 C11 C59 119.2(4) . . ?
C11 C12 C13 123.3(4) . . ?
C11 C12 H12 118.3 . . ?
C13 C12 H12 118.3 . . ?
C12 C13 C14 119.1(4) . . ?
C12 C13 C15 116.4(4) . . ?
C14 C13 C15 124.5(4) . . ?
C9 C14 C13 118.9(4) . . ?
C9 C14 C31 121.1(4) . . ?
C13 C14 C31 120.0(4) . . ?
C16 C15 C13 110.1(3) . . ?
C16 C15 H15A 109.6 . . ?
C13 C15 H15A 109.6 . . ?
C16 C15 H15B 109.6 . . ?
C13 C15 H15B 109.6 . . ?
H15A C15 H15B 108.2 . . ?
C21 C16 C17 118.5(4) . . ?
C21 C16 C15 121.6(4) . . ?
C17 C16 C15 119.4(4) . . ?
C16 C17 C18 123.2(4) . . ?
C16 C17 H17 118.4 . . ?
C18 C17 H17 118.4 . . ?
C19 C18 C17 116.1(4) . . ?
C19 C18 C67 120.8(4) . . ?
C17 C18 C67 123.1(4) . . ?
C20 C19 C18 123.5(4) . . ?
C20 C19 H19 118.3 . . ?
C18 C19 H19 118.3 . . ?
C19 C20 C21 118.6(4) . . ?
C19 C20 C22 122.1(4) . . ?
C21 C20 C22 118.9(4) . . ?
O30 C21 C16 125.4(4) . . ?
O30 C21 C20 114.5(4) . . ?
C16 C21 C20 120.1(4) . . ?
C20 C22 C23 109.1(3) . . ?
C20 C22 H22A 109.9 . . ?
C23 C22 H22A 109.9 . . ?
C20 C22 H22B 109.9 . . ?
C23 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
C24 C23 C28 118.3(4) . . ?
C24 C23 C22 116.8(4) . . ?
C28 C23 C22 124.6(4) . . ?
C25 C24 C23 124.4(4) . . ?
C25 C24 H24 117.8 . . ?
C23 C24 H24 117.8 . . ?
C24 C25 C26 115.8(4) . . ?
C24 C25 C63 122.6(4) . . ?
C26 C25 C63 121.6(4) . . ?
C27 C26 C25 123.1(4) . . ?
C27 C26 H26 118.5 . . ?
C25 C26 H26 118.5 . . ?
C26 C27 C28 119.9(4) . . ?
C26 C27 C1 115.0(4) . . ?
C28 C27 C1 125.0(4) . . ?
C27 C28 C23 118.5(4) . . ?
C27 C28 C43 121.3(4) . . ?
C23 C28 C43 120.2(4) . . ?
C7 O29 H29 109.5 . . ?
C21 O30 H30 109.5 . . ?
N35 C31 C32 106.5(4) . . ?
N35 C31 C14 123.7(4) . . ?
C32 C31 C14 129.7(4) . . ?
N33 C32 C31 105.9(4) . . ?
N33 C32 H32 127.0 . . ?
C31 C32 H32 127.0 . . ?
C32 N33 N34 111.1(3) . . ?
C32 N33 C36 128.5(4) . . ?
N34 N33 C36 120.2(4) . . ?
N35 N34 N33 105.9(3) . . ?
N34 N35 C31 110.5(3) . . ?
N33 C36 C37 109.3(4) . . ?
N33 C36 H36A 109.8 . . ?
C37 C36 H36A 109.8 . . ?
N33 C36 H36B 109.8 . . ?
C37 C36 H36B 109.8 . . ?
H36A C36 H36B 108.3 . . ?
C42 C37 C38 119.1(5) . . ?
C42 C37 C36 119.7(5) . . ?
C38 C37 C36 121.0(5) . . ?
C39 C38 C37 119.4(5) . . ?
C39 C38 H38 120.3 . . ?
C37 C38 H38 120.3 . . ?
C40 C39 C38 120.5(6) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C41 C40 C39 119.6(5) . . ?
C41 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C40 C41 C42 120.6(6) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C41 C42 C37 120.8(5) . . ?
C41 C42 H42 119.6 . . ?
C37 C42 H42 119.6 . . ?
N45 C43 C44 106.9(4) . . ?
N45 C43 C28 122.0(4) . . ?
C44 C43 C28 131.1(4) . . ?
N47 C44 C43 105.7(4) . . ?
N47 C44 H44 127.2 . . ?
C43 C44 H44 127.2 . . ?
N46 N45 C43 110.0(3) . . ?
N45 N46 N47 106.4(3) . . ?
N46 N47 C44 111.0(3) . . ?
N46 N47 C48 120.0(4) . . ?
C44 N47 C48 129.0(4) . . ?
N47 C48 C49 112.6(4) . . ?
N47 C48 H48A 109.1 . . ?
C49 C48 H48A 109.1 . . ?
N47 C48 H48B 109.1 . . ?
C49 C48 H48B 109.1 . . ?
H48A C48 H48B 107.8 . . ?
C54 C49 C50 117.9(4) . . ?
C54 C49 C48 120.7(4) . . ?
C50 C49 C48 121.4(4) . . ?
C51 C50 C49 120.9(4) . . ?
C51 C50 H50 119.5 . . ?
C49 C50 H50 119.5 . . ?
C50 C51 C52 121.4(4) . . ?
C50 C51 H51 119.3 . . ?
C52 C51 H51 119.3 . . ?
C51 C52 C53 118.2(5) . . ?
C51 C52 H52 120.9 . . ?
C53 C52 H52 120.9 . . ?
C54 C53 C52 121.0(5) . . ?
C54 C53 H53 119.5 . . ?
C52 C53 H53 119.5 . . ?
C53 C54 C49 120.6(4) . . ?
C53 C54 H54 119.7 . . ?
C49 C54 H54 119.7 . . ?
C4 C55 C57 112.4(4) . . ?
C4 C55 C58 109.1(4) . . ?
C57 C55 C58 109.4(4) . . ?
C4 C55 C56 110.4(4) . . ?
C57 C55 C56 106.3(4) . . ?
C58 C55 C56 109.1(4) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C62 C59 C61 108.4(5) . . ?
C62 C59 C11 109.8(4) . . ?
C61 C59 C11 109.9(4) . . ?
C62 C59 C60 108.4(4) . . ?
C61 C59 C60 108.0(4) . . ?
C11 C59 C60 112.2(4) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 C66 108.9(4) . . ?
C64 C63 C25 110.9(4) . . ?
C66 C63 C25 111.7(4) . . ?
C64 C63 C65 108.9(4) . . ?
C66 C63 C65 108.4(4) . . ?
C25 C63 C65 108.0(4) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C69 C67 C68 111.3(5) . . ?
C69 C67 C18 109.8(4) . . ?
C68 C67 C18 111.9(4) . . ?
C69 C67 C70 108.4(5) . . ?
C68 C67 C70 106.1(4) . . ?
C18 C67 C70 109.2(4) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 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
C1 C2 1.518(6) . ?
C1 C27 1.543(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.389(6) . ?
C2 C7 1.404(6) . ?
C3 C4 1.394(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.398(6) . ?
C4 C55 1.527(6) . ?
C5 C6 1.377(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.393(6) . ?
C6 C8 1.519(6) . ?
C7 O29 1.363(5) . ?
C8 C9 1.528(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.385(6) . ?
C9 C14 1.404(6) . ?
C10 C11 1.406(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(6) . ?
C11 C59 1.530(6) . ?
C12 C13 1.393(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.413(6) . ?
C13 C15 1.531(6) . ?
C14 C31 1.486(6) . ?
C15 C16 1.517(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C21 1.393(6) . ?
C16 C17 1.396(6) . ?
C17 C18 1.400(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.394(6) . ?
C18 C67 1.537(6) . ?
C19 C20 1.378(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.417(6) . ?
C20 C22 1.511(6) . ?
C21 O30 1.360(5) . ?
C22 C23 1.521(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.390(6) . ?
C23 C28 1.415(6) . ?
C24 C25 1.378(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(6) . ?
C25 C63 1.529(6) . ?
C26 C27 1.380(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.407(6) . ?
C28 C43 1.480(6) . ?
O29 H29 0.8400 . ?
O30 H30 0.8400 . ?
C31 N35 1.368(5) . ?
C31 C32 1.374(6) . ?
C32 N33 1.337(5) . ?
C32 H32 0.9500 . ?
N33 N34 1.356(5) . ?
N33 C36 1.477(5) . ?
N34 N35 1.313(5) . ?
C36 C37 1.521(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C42 1.388(7) . ?
C37 C38 1.392(7) . ?
C38 C39 1.394(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.387(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.364(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.376(7) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 N45 1.364(5) . ?
C43 C44 1.369(6) . ?
C44 N47 1.349(5) . ?
C44 H44 0.9500 . ?
N45 N46 1.320(5) . ?
N46 N47 1.340(5) . ?
N47 C48 1.454(5) . ?
C48 C49 1.506(6) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C54 1.391(6) . ?
C49 C50 1.395(6) . ?
C50 C51 1.363(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.383(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.382(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.380(6) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C57 1.532(6) . ?
C55 C58 1.537(7) . ?
C55 C56 1.548(6) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C62 1.508(7) . ?
C59 C61 1.525(7) . ?
C59 C60 1.530(7) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.519(7) . ?
C63 C66 1.525(6) . ?
C63 C65 1.534(6) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C69 1.503(7) . ?
C67 C68 1.517(6) . ?
C67 C70 1.562(7) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653116
