data_1100780 _chemical_formula_sum 'C56 H78 N4 ' _chemical_formula_moiety 'C56 H78 N4 ' _chemical_formula_weight 807.26 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 '+X,+Y,+Z' 2 '-X,1/2+Y,1/2-Z' 3 '-X,-Y,-Z' 4 '+X,1/2-Y,1/2+Z' _cell_length_a 11.824(2) _cell_length_b 10.358(2) _cell_length_c 21.483(4) _cell_angle_alpha 90 _cell_angle_beta 108.296(4) _cell_angle_gamma 90 _cell_volume 2498.1(8) _cell_formula_units_Z 2 _cell_measurement_reflns_used 8394 _cell_measurement_theta_min 4.1 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 153.1 _exptl_crystal_description 'prism' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_diffrn 1.073 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 884.00 _exptl_absorpt_coefficient_mu 0.062 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details ; Higashi, T. (1999). Program for Absorption Correction. Rigaku Corporation, Tokyo, Japan. ; _exptl_absorpt_correction_T_min 0.986 _exptl_absorpt_correction_T_max 0.988 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku Mercury' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_reflns_number 24350 _diffrn_reflns_av_R_equivalents 0.038 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.9820 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.9820 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 27 _reflns_number_total 20636 _reflns_number_gt 9427 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0530 _refine_ls_wR_factor_ref 0.0540 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 9427 _refine_ls_number_parameters 311 _refine_ls_goodness_of_fit_ref 1.070 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0005Fo^2^ + 2.0000\s(Fo^2^)]' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 0.50 _refine_diff_density_min -0.61 _refine_ls_extinction_method 'Larson (1970) Crystallographic Computing eq. 22' _refine_ls_extinction_coef 715.3(16) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'H' 'H' 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; 'N' 'N' 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 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 N(1) N 0.25659(6) 0.06917(7) 0.46755(4) 0.0226(2) Uani 1.00 1 d . . . N(2) N 0.51849(7) 0.20091(8) 0.60265(5) 0.0281(2) Uani 1.00 1 d . . . C(1) C 0.46748(8) 0.02550(8) 0.52454(5) 0.0210(2) Uani 1.00 1 d . . . C(2) C 0.36118(8) 0.11037(9) 0.48852(5) 0.0216(2) Uani 1.00 1 d . . . C(3) C 0.55311(8) 0.10614(9) 0.57740(5) 0.0244(3) Uani 1.00 1 d . . . C(4) C 0.42606(9) -0.08908(9) 0.55791(6) 0.0287(3) Uani 1.00 1 d . . . C(5) C 0.16423(8) 0.16058(9) 0.43887(6) 0.0267(3) Uani 1.00 1 d . . . C(6) C 0.11685(9) 0.23168(11) 0.47990(6) 0.0345(3) Uani 1.00 1 d . . . C(7) C 0.02414(10) 0.31746(11) 0.45132(7) 0.0448(4) Uani 1.00 1 d . . . C(8) C -0.01953(10) 0.33102(11) 0.38478(7) 0.0447(4) Uani 1.00 1 d . . . C(9) C 0.02891(10) 0.26053(10) 0.34501(6) 0.0393(3) Uani 1.00 1 d . . . C(10) C 0.11953(8) 0.17373(9) 0.36990(6) 0.0274(3) Uani 1.00 1 d . . . C(11) C 0.16277(11) 0.2172(1) 0.55358(6) 0.0463(4) Uani 1.00 1 d . . . C(12) C 0.1606(3) 0.3448(2) 0.58792(11) 0.1329(10) Uani 1.00 1 d . . . C(13) C 0.0957(3) 0.1203(3) 0.57686(12) 0.1360(10) Uani 1.00 1 d . . . C(14) C 0.16953(9) 0.09064(10) 0.32624(5) 0.0323(3) Uani 1.00 1 d . . . C(15) C 0.12266(10) -0.04586(12) 0.32412(7) 0.0451(4) Uani 1.00 1 d . . . C(16) C 0.14477(12) 0.1459(2) 0.25733(7) 0.0594(4) Uani 1.00 1 d . . . C(17) C 0.60505(8) 0.26707(9) 0.65536(6) 0.0285(3) Uani 1.00 1 d . . . C(18) C 0.67696(9) 0.36341(10) 0.63906(6) 0.0333(3) Uani 1.00 1 d . . . C(19) C 0.76025(10) 0.42542(10) 0.69117(8) 0.0414(4) Uani 1.00 1 d . . . C(20) C 0.77223(10) 0.39705(12) 0.75577(7) 0.0479(4) Uani 1.00 1 d . . . C(21) C 0.69855(11) 0.30546(12) 0.77045(7) 0.0475(4) Uani 1.00 1 d . . . C(22) C 0.61383(9) 0.24071(11) 0.72021(7) 0.0387(3) Uani 1.00 1 d . . . C(23) C 0.66660(10) 0.39804(10) 0.56938(7) 0.0392(3) Uani 1.00 1 d . . . C(24) C 0.64205(13) 0.54217(11) 0.55638(9) 0.0615(5) Uani 1.00 1 d . . . C(25) C 0.77592(12) 0.3611(1) 0.55124(9) 0.0564(4) Uani 1.00 1 d . . . C(26) C 0.53068(12) 0.1406(1) 0.73636(7) 0.0525(4) Uani 1.00 1 d . . . C(27) C 0.5846(2) 0.0680(3) 0.7964(2) 0.202(2) Uani 1.00 1 d . . . C(28) C 0.4253(2) 0.1973(2) 0.7412(2) 0.184(2) Uani 1.00 1 d . . . H(1) H 0.3755 0.1989 0.4823 0.026 Uiso 1.00 1 c R . . H(2) H 0.6351 0.0837 0.5921 0.028 Uiso 1.00 1 c R . . H(3) H 0.4307 -0.0646 0.6013 0.037 Uiso 1.00 1 c R . . H(4) H 0.4758 -0.1618 0.5594 0.036 Uiso 1.00 1 c R . . H(5) H 0.3461 -0.1105 0.5340 0.035 Uiso 1.00 1 c R . . H(6) H -0.0113 0.3643 0.4784 0.052 Uiso 1.00 1 c R . . H(7) H -0.0813 0.3914 0.3661 0.051 Uiso 1.00 1 c R . . H(8) H -0.0021 0.2712 0.2988 0.043 Uiso 1.00 1 c R . . H(9) H 0.2429 0.1885 0.5645 0.056 Uiso 1.00 1 c R . . H(10) H 0.2346 0.3871 0.5940 0.154 Uiso 1.00 1 c R . . H(11) H 0.1497 0.3305 0.6293 0.154 Uiso 1.00 1 c R . . H(12) H 0.0977 0.3972 0.5617 0.155 Uiso 1.00 1 c R . . H(13) H 0.0297 0.1590 0.5860 0.156 Uiso 1.00 1 c R . . H(14) H 0.1455 0.0795 0.6153 0.156 Uiso 1.00 1 c R . . H(15) H 0.0677 0.0579 0.5431 0.156 Uiso 1.00 1 c R . . H(16) H 0.2535 0.0873 0.3459 0.037 Uiso 1.00 1 c R . . H(17) H 0.1757 -0.0958 0.3579 0.054 Uiso 1.00 1 c R . . H(18) H 0.1177 -0.0819 0.2827 0.054 Uiso 1.00 1 c R . . H(19) H 0.0459 -0.0460 0.3295 0.053 Uiso 1.00 1 c R . . H(20) H 0.0709 0.1141 0.2293 0.073 Uiso 1.00 1 c R . . H(21) H 0.2070 0.1213 0.2405 0.073 Uiso 1.00 1 c R . . H(22) H 0.1415 0.2374 0.2595 0.073 Uiso 1.00 1 c R . . H(23) H 0.8094 0.4905 0.6820 0.047 Uiso 1.00 1 c R . . H(24) H 0.8296 0.4412 0.7903 0.054 Uiso 1.00 1 c R . . H(25) H 0.7073 0.2855 0.8149 0.056 Uiso 1.00 1 c R . . H(26) H 0.6001 0.3532 0.5412 0.045 Uiso 1.00 1 c R . . H(27) H 0.5587 0.5581 0.5420 0.068 Uiso 1.00 1 c R . . H(28) H 0.6753 0.5701 0.5238 0.068 Uiso 1.00 1 c R . . H(29) H 0.6781 0.5881 0.5959 0.068 Uiso 1.00 1 c R . . H(30) H 0.8322 0.4295 0.5614 0.070 Uiso 1.00 1 c R . . H(31) H 0.7533 0.3430 0.5056 0.070 Uiso 1.00 1 c R . . H(32) H 0.8106 0.2862 0.5753 0.071 Uiso 1.00 1 c R . . H(33) H 0.5130 0.0762 0.7032 0.065 Uiso 1.00 1 c R . . H(34) H 0.6257 -0.0077 0.7908 0.234 Uiso 1.00 1 c R . . H(35) H 0.5228 0.0453 0.8138 0.234 Uiso 1.00 1 c R . . H(36) H 0.6387 0.1250 0.8257 0.234 Uiso 1.00 1 c R . . H(37) H 0.4334 0.2261 0.7844 0.249 Uiso 1.00 1 c R . . H(38) H 0.3640 0.1341 0.7284 0.249 Uiso 1.00 1 c R . . H(39) H 0.4054 0.2683 0.7118 0.249 Uiso 1.00 1 c R . .