 
data_17
  
_audit_creation_method            'SHELXL-2018/3' 
_shelx_SHELXL_version_number      '2018/3' 
_chemical_name_systematic         ? 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety
 'C40 H42 Mg N4 O8' 
_chemical_formula_sum 
 'C40 H42 Mg N4 O8' 
_chemical_formula_weight          731.08 
  
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0181   0.0091 
 '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' 
 'Mg'  'Mg'   0.1719   0.1771 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'N'  'N'   0.0311   0.0180 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0492   0.0322 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
  
_space_group_crystal_system       triclinic 
_space_group_IT_number            2 
_space_group_name_H-M_alt         'P -1' 
_space_group_name_Hall            '-P 1' 
  
_shelx_space_group_comment 
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
; 
  
loop_ 
 _space_group_symop_operation_xyz 
 'x, y, z' 
 '-x, -y, -z' 
  
_cell_length_a                    8.6660(10) 
_cell_length_b                    10.0202(15) 
_cell_length_c                    10.7952(10) 
_cell_angle_alpha                 93.210(10) 
_cell_angle_beta                  95.409(9) 
_cell_angle_gamma                 100.868(11) 
_cell_volume                      913.89(19) 
_cell_formula_units_Z             1 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     1516 
_cell_measurement_theta_min       4.0900 
_cell_measurement_theta_max       73.3540 
  
_exptl_crystal_description        needles 
_exptl_crystal_colour             Colourless 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ? 
_exptl_crystal_density_diffrn     1.328 
_exptl_crystal_F_000              386 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max           0.253 
_exptl_crystal_size_mid           0.028 
_exptl_crystal_size_min           0.018 
_exptl_absorpt_coefficient_mu     0.915 
_shelx_estimated_absorpt_T_min    ? 
_shelx_estimated_absorpt_T_max    ? 
_exptl_absorpt_correction_type    analytical 
_exptl_absorpt_correction_T_min   0.898 
_exptl_absorpt_correction_T_max   0.985 
_exptl_absorpt_process_details     
; 
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
; 
_exptl_absorpt_special_details    ? 
_diffrn_ambient_temperature       173(2) 
_diffrn_radiation_wavelength      1.54184 
_diffrn_radiation_type            CuK\a 
_diffrn_source                    'Enhance Ultra (Cu) X-ray Source' 
_diffrn_measurement_device_type   'Agilent Xcalibur PX Ultra A' 
_diffrn_measurement_method        'omega scans' 
_diffrn_detector_area_resol_mean  10.4115 
_diffrn_reflns_number             5225 
_diffrn_reflns_av_unetI/netI      0.0729 
_diffrn_reflns_av_R_equivalents   0.0485 
_diffrn_reflns_limit_h_min        -10 
_diffrn_reflns_limit_h_max        10 
_diffrn_reflns_limit_k_min        -7 
_diffrn_reflns_limit_k_max        12 
_diffrn_reflns_limit_l_min        -13 
_diffrn_reflns_limit_l_max        12 
_diffrn_reflns_theta_min          4.125 
_diffrn_reflns_theta_max          73.581 
_diffrn_reflns_theta_full         67.684 
_diffrn_measured_fraction_theta_max   0.940 
_diffrn_measured_fraction_theta_full  0.979 
_diffrn_reflns_Laue_measured_fraction_max    0.940 
_diffrn_reflns_Laue_measured_fraction_full   0.979 
_diffrn_reflns_point_group_measured_fraction_max   0.940 
_diffrn_reflns_point_group_measured_fraction_full  0.979 
_reflns_number_total              3461 
_reflns_number_gt                 2553 
_reflns_threshold_expression      'I > 2σ(I)' 
_reflns_Friedel_coverage          0.000 
_reflns_Friedel_fraction_max      . 
_reflns_Friedel_fraction_full     . 
  
_reflns_special_details 
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
; 
  
_computing_data_collection        'CrysAlisPro, Rigaku OD' 
_computing_cell_refinement        'CrysAlisPro, Rigaku OD' 
_computing_data_reduction         'CrysAlisPro, Rigaku OD' 
_computing_structure_solution     'SHELXS-2014 (Sheldrick, 2017)' 
_computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'CIFTAB-2014 (Sheldrick, 2017)' 
_refine_special_details           ? 
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
'w=1/[σ²(Fo²)+(0.0833P)²+0.4731P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      ? 
_atom_sites_solution_secondary    ? 
_atom_sites_solution_hydrogens    mixed 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        . 
_refine_ls_number_reflns          3461 
_refine_ls_number_parameters      247 
_refine_ls_number_restraints      1 
_refine_ls_R_factor_all           0.0828 
_refine_ls_R_factor_gt            0.0624 
_refine_ls_wR_factor_ref          0.1933 
_refine_ls_wR_factor_gt           0.1609 
_refine_ls_goodness_of_fit_ref    1.034 
_refine_ls_restrained_S_all       1.034 
_refine_ls_shift/su_max           0.002 
_refine_ls_shift/su_mean          0.000 
  
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_site_symmetry_order 
 _atom_site_calc_flag 
 _atom_site_refinement_flags_posn 
 _atom_site_refinement_flags_adp 
 _atom_site_refinement_flags_occupancy 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Mg1 Mg 1.000000 0.500000 0.500000 0.0327(3) Uani 1 2 d S . P . . 
N1 N 0.4066(3) 0.4082(3) 0.3386(3) 0.0363(6) Uani 1 1 d . . . . . 
N2 N 0.5105(3) 0.3481(3) 0.4134(2) 0.0332(5) Uani 1 1 d . . . . . 
C3 C 0.6643(3) 0.4135(3) 0.4133(3) 0.0321(6) Uani 1 1 d . . . . . 
O3 O 0.7799(2) 0.3775(2) 0.4745(2) 0.0351(5) Uani 1 1 d . . . . . 
C4 C 0.6591(3) 0.5197(3) 0.3316(3) 0.0324(6) Uani 1 1 d . . . . . 
C5 C 0.4961(3) 0.5091(3) 0.2908(3) 0.0342(6) Uani 1 1 d . . . . . 
H5A H 0.456457 0.568089 0.235391 0.041 Uiso 1 1 calc R U . . . 
C6 C 0.4528(3) 0.2231(3) 0.4691(3) 0.0368(7) Uani 1 1 d . . . . . 
H6A H 0.356772 0.232990 0.508942 0.044 Uiso 1 1 calc R U . . . 
H6B H 0.533682 0.209045 0.535568 0.044 Uiso 1 1 calc R U . . . 
C7 C 0.4136(3) 0.0987(3) 0.3783(3) 0.0344(6) Uani 1 1 d . . . . . 
C8 C 0.2875(4) -0.0048(3) 0.3914(3) 0.0371(7) Uani 1 1 d . . . . . 
H8A H 0.223052 0.005843 0.456401 0.045 Uiso 1 1 calc R U . . . 
C9 C 0.2511(4) -0.1242(3) 0.3130(3) 0.0374(7) Uani 1 1 d . . . . . 
H9A H 0.163727 -0.193908 0.324077 0.045 Uiso 1 1 calc R U . . . 
C10 C 0.3462(4) -0.1385(3) 0.2181(3) 0.0376(7) Uani 1 1 d . . . . . 
C11 C 0.4737(4) -0.0373(3) 0.2039(3) 0.0422(7) Uani 1 1 d . . . . . 
H11A H 0.538405 -0.048134 0.139193 0.051 Uiso 1 1 calc R U . . . 
C12 C 0.5078(4) 0.0798(3) 0.2833(3) 0.0429(8) Uani 1 1 d . . . . . 
H12A H 0.596654 0.148441 0.273052 0.051 Uiso 1 1 calc R U . . . 
O13 O 0.3217(3) -0.2517(2) 0.1345(2) 0.0437(6) Uani 1 1 d . . . . . 
C14 C 0.1828(4) -0.3514(3) 0.1411(4) 0.0481(8) Uani 1 1 d . . . . . 
H14A H 0.178198 -0.426877 0.078223 0.072 Uiso 1 1 calc R U . . . 
H14B H 0.089554 -0.310178 0.125256 0.072 Uiso 1 1 calc R U . . . 
H14C H 0.184965 -0.385768 0.224315 0.072 Uiso 1 1 calc R U . . . 
C15 C 0.7926(3) 0.6134(3) 0.3032(3) 0.0324(6) Uani 1 1 d . . . . . 
O15 O 0.9270(2) 0.6212(2) 0.3611(2) 0.0362(5) Uani 1 1 d . . . . . 
C16 C 0.7771(3) 0.7032(3) 0.1977(3) 0.0340(6) Uani 1 1 d . . . . . 
C17 C 0.8610(4) 0.8376(3) 0.2111(3) 0.0398(7) Uani 1 1 d . . . . . 
H17A H 0.918056 0.873854 0.289001 0.048 Uiso 1 1 calc R U . . . 
C18 C 0.8609(4) 0.9179(3) 0.1108(4) 0.0453(8) Uani 1 1 d . . . . . 
H18A H 0.918509 1.009061 0.119766 0.054 Uiso 1 1 calc R U . . . 
C19 C 0.7771(4) 0.8658(4) -0.0025(4) 0.0471(8) Uani 1 1 d . . . . . 
H19A H 0.777917 0.921218 -0.071082 0.057 Uiso 1 1 calc R U . . . 
C20 C 0.6928(4) 0.7344(4) -0.0164(4) 0.0498(9) Uani 1 1 d . . . . . 
H20A H 0.634464 0.699034 -0.094002 0.060 Uiso 1 1 calc R U . . . 
C21 C 0.6933(4) 0.6534(3) 0.0841(3) 0.0395(7) Uani 1 1 d . . . . . 
H21A H 0.635168 0.562413 0.074471 0.047 Uiso 1 1 calc R U . . . 
O30 O 1.0877(2) 0.3786(2) 0.3694(2) 0.0413(5) Uani 1 1 d D . . . . 
H30 H 1.1900(3) 0.396(5) 0.3552(10) 0.096(19) Uiso 1 1 d D . . . . 
C31 C 1.0036(4) 0.2618(3) 0.2928(4) 0.0457(8) Uani 1 1 d . . . . . 
H31A H 0.923706 0.208571 0.339884 0.055 Uiso 1 1 calc R U . . . 
H31B H 1.078130 0.202839 0.270527 0.055 Uiso 1 1 calc R U . . . 
C32 C 0.9230(5) 0.3034(4) 0.1755(4) 0.0575(10) Uani 1 1 d . . . . . 
H32A H 1.002738 0.350381 0.125890 0.086 Uiso 1 1 calc R U . . . 
H32B H 0.852547 0.364820 0.197516 0.086 Uiso 1 1 calc R U . . . 
H32C H 0.861281 0.222242 0.126670 0.086 Uiso 1 1 calc R U . . . 
  
  
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
  
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 
Mg1 O3 2.050(2) 2_766 ? 
Mg1 O3 2.050(2) . ? 
Mg1 O30 2.099(2) 2_766 ? 
Mg1 O30 2.099(2) . ? 
Mg1 O15 2.107(2) 2_766 ? 
Mg1 O15 2.107(2) . ? 
N1 C5 1.315(4) . ? 
N1 N2 1.395(4) . ? 
N2 C3 1.370(4) . ? 
N2 C6 1.444(4) . ? 
C3 O3 1.268(4) . ? 
C3 C4 1.424(4) . ? 
C4 C15 1.415(4) . ? 
C4 C5 1.422(4) . ? 
C6 C7 1.507(4) . ? 
C7 C8 1.382(4) . ? 
C7 C12 1.397(4) . ? 
C8 C9 1.393(4) . ? 
C9 C10 1.392(4) . ? 
C10 C11 1.378(5) . ? 
C10 O13 1.380(4) . ? 
C11 C12 1.381(5) . ? 
O13 C14 1.422(4) . ? 
C15 O15 1.255(4) . ? 
C15 C16 1.503(4) . ? 
C16 C21 1.381(5) . ? 
C16 C17 1.397(4) . ? 
C17 C18 1.385(5) . ? 
C18 C19 1.383(6) . ? 
C19 C20 1.373(6) . ? 
C20 C21 1.391(5) . ? 
O30 C31 1.429(4) . ? 
C31 C32 1.506(6) . ? 
  
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 
O3 Mg1 O3 180.0 2_766 . ? 
O3 Mg1 O30 92.40(8) 2_766 2_766 ? 
O3 Mg1 O30 87.60(8) . 2_766 ? 
O3 Mg1 O30 87.60(8) 2_766 . ? 
O3 Mg1 O30 92.40(8) . . ? 
O30 Mg1 O30 180.00(8) 2_766 . ? 
O3 Mg1 O15 89.35(8) 2_766 2_766 ? 
O3 Mg1 O15 90.66(8) . 2_766 ? 
O30 Mg1 O15 91.88(9) 2_766 2_766 ? 
O30 Mg1 O15 88.12(9) . 2_766 ? 
O3 Mg1 O15 90.66(8) 2_766 . ? 
O3 Mg1 O15 89.34(8) . . ? 
O30 Mg1 O15 88.12(9) 2_766 . ? 
O30 Mg1 O15 91.88(9) . . ? 
O15 Mg1 O15 180.00(14) 2_766 . ? 
C5 N1 N2 105.5(2) . . ? 
C3 N2 N1 111.9(2) . . ? 
C3 N2 C6 127.7(3) . . ? 
N1 N2 C6 120.0(2) . . ? 
O3 C3 N2 123.4(3) . . ? 
O3 C3 C4 131.1(3) . . ? 
N2 C3 C4 105.4(2) . . ? 
C3 O3 Mg1 121.62(19) . . ? 
C15 C4 C5 130.1(3) . . ? 
C15 C4 C3 124.9(3) . . ? 
C5 C4 C3 105.0(3) . . ? 
N1 C5 C4 112.2(3) . . ? 
N2 C6 C7 114.1(3) . . ? 
C8 C7 C12 117.6(3) . . ? 
C8 C7 C6 120.6(3) . . ? 
C12 C7 C6 121.7(3) . . ? 
C7 C8 C9 122.5(3) . . ? 
C10 C9 C8 118.2(3) . . ? 
C11 C10 O13 116.1(3) . . ? 
C11 C10 C9 120.4(3) . . ? 
O13 C10 C9 123.5(3) . . ? 
C10 C11 C12 120.3(3) . . ? 
C11 C12 C7 120.9(3) . . ? 
C10 O13 C14 116.6(3) . . ? 
O15 C15 C4 122.0(3) . . ? 
O15 C15 C16 118.0(3) . . ? 
C4 C15 C16 120.0(3) . . ? 
C15 O15 Mg1 129.2(2) . . ? 
C21 C16 C17 119.0(3) . . ? 
C21 C16 C15 121.7(3) . . ? 
C17 C16 C15 119.0(3) . . ? 
C18 C17 C16 119.9(3) . . ? 
C19 C18 C17 120.2(3) . . ? 
C20 C19 C18 120.4(3) . . ? 
C19 C20 C21 119.5(4) . . ? 
C16 C21 C20 121.0(3) . . ? 
C31 O30 Mg1 128.10(17) . . ? 
O30 C31 C32 110.8(3) . . ? 
  
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 
 _geom_hbond_publ_flag 
O30 H30 N1  0.9000(3) 1.885(8) 2.777(3) 171(4) 1_655 yes 
  
_refine_diff_density_max    0.340 
_refine_diff_density_min   -0.368 
_refine_diff_density_rms    0.064 
  
  
  
#===END

