#------------------------------------------------------------------------------
#$Date: 2020-09-06 12:46:39 +0300 (Sun, 06 Sep 2020) $
#$Revision: 256118 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/49/7704969.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_7704969
loop_
_publ_author_name
'Chapple, Peter M.'
'Cordier, Marie'
'Dorcet, Vincent'
'Roisnel, Thierry'
'Carpentier, Jean-François'
'Sarazin, Yann'
_publ_section_title
;
 A versatile nitrogen ligand for alkaline-earth chemistry.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11878
_journal_page_last               11889
_journal_paper_doi               10.1039/d0dt02236e
_journal_volume                  49
_journal_year                    2020
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C50 H67 Mg N3'
_chemical_formula_sum            'C50 H67 Mg N3'
_chemical_formula_weight         734.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2020-07-29 deposited with the CCDC.	2020-07-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.095(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.2187(9)
_cell_length_b                   26.1942(16)
_cell_length_c                   13.5257(10)
_cell_measurement_reflns_used    9972
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.8413
_cell_measurement_theta_min      2.2264
_cell_measurement_wavelength     0.71073
_cell_volume                     4425.6(5)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
'PLATON, A.L.Spek, Acta Cryst. 2009, D65, 148-155'
_computing_publication_material
'CRYSCALC (T. Roisnel, local program, ver. 2020)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (G. Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      0.0410143
_diffrn_orient_matrix_UB_12      0.0081245
_diffrn_orient_matrix_UB_13      0.0746257
_diffrn_orient_matrix_UB_21      0.0497705
_diffrn_orient_matrix_UB_22      -0.0290242
_diffrn_orient_matrix_UB_23      0.0019857
_diffrn_orient_matrix_UB_31      0.0474293
_diffrn_orient_matrix_UB_32      0.0234313
_diffrn_orient_matrix_UB_33      -0.0234159
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0843
_diffrn_reflns_av_unetI/netI     0.0769
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            34365
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         2.226
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_description       prism
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     594
_refine_ls_number_reflns         10030
_refine_ls_number_restraints     85
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1286
_refine_ls_R_factor_gt           0.0678
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0515P)²+5.5510P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1461
_refine_ls_wR_factor_ref         0.1762
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6212
_reflns_number_total             10030
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0dt02236e2.cif
_cod_data_source_block           PC459
_cod_depositor_comments
'Adding full bibliography for 7704966--7704975.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7704969
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_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 0.36869(6) 0.37154(3) 0.28186(6) 0.0221(2) Uani 1 1 d . . . . .
N1 N 0.21117(16) 0.41361(8) 0.23659(16) 0.0216(5) Uani 1 1 d . . . . .
N2 N 0.35384(15) 0.36479(7) 0.42593(15) 0.0189(4) Uani 1 1 d . . . . .
N3 N 0.54594(15) 0.37101(8) 0.36786(16) 0.0201(4) Uani 1 1 d . . . . .
C1 C 0.3667(3) 0.53452(17) 0.1401(4) 0.0789(14) Uani 1 1 d . . . . .
H1A H 0.330648 0.555250 0.078324 0.118 Uiso 1 1 calc R U . . .
H1B H 0.406096 0.506767 0.120549 0.118 Uiso 1 1 calc R U . . .
H1C H 0.416712 0.555939 0.193475 0.118 Uiso 1 1 calc R U . . .
C2 C 0.2836(2) 0.51212(12) 0.1838(3) 0.0421(8) Uani 1 1 d . . . . .
H2 H 0.321881 0.489906 0.244708 0.051 Uiso 1 1 calc R U . . .
C3 C 0.2298(3) 0.55494(14) 0.2234(3) 0.0551(9) Uani 1 1 d . . . . .
H3A H 0.190318 0.576829 0.164661 0.083 Uiso 1 1 calc R U . . .
H3B H 0.284170 0.575225 0.275146 0.083 Uiso 1 1 calc R U . . .
H3C H 0.179963 0.540435 0.255901 0.083 Uiso 1 1 calc R U . . .
C4 C 0.2012(2) 0.47952(11) 0.1042(2) 0.0300(6) Uani 1 1 d . . . . .
C5 C 0.1560(3) 0.49730(12) 0.0017(2) 0.0392(7) Uani 1 1 d . . . . .
H5 H 0.177745 0.529437 -0.016998 0.047 Uiso 1 1 calc R U . . .
C6 C 0.0808(3) 0.46919(12) -0.0724(2) 0.0406(8) Uani 1 1 d . . . . .
H6 H 0.050636 0.481941 -0.141613 0.049 Uiso 1 1 calc R U . . .
C7 C 0.0491(2) 0.42246(11) -0.0463(2) 0.0345(7) Uani 1 1 d . . . . .
H7 H -0.002261 0.403124 -0.098471 0.041 Uiso 1 1 calc R U . . .
C8 C 0.0905(2) 0.40269(10) 0.0551(2) 0.0254(6) Uani 1 1 d . . . . .
C9 C 0.16603(19) 0.43256(10) 0.13034(19) 0.0232(5) Uani 1 1 d . . . . .
C10 C 0.0536(2) 0.35056(11) 0.0781(2) 0.0298(6) Uani 1 1 d . . . . .
H10 H 0.107782 0.337435 0.143506 0.036 Uiso 1 1 calc R U . . .
C11 C 0.0449(3) 0.31169(12) -0.0096(3) 0.0437(8) Uani 1 1 d . . . . .
H11A H -0.014453 0.321233 -0.072139 0.066 Uiso 1 1 calc R U . . .
H11B H 0.031870 0.277604 0.013594 0.066 Uiso 1 1 calc R U . . .
H11C H 0.111859 0.311464 -0.025965 0.066 Uiso 1 1 calc R U . . .
C12 C -0.0542(2) 0.35373(13) 0.0972(3) 0.0432(8) Uani 1 1 d . . . . .
H12A H -0.046950 0.375438 0.158147 0.065 Uiso 1 1 calc R U . . .
H12B H -0.076641 0.319427 0.110172 0.065 Uiso 1 1 calc R U . . .
H12C H -0.107984 0.368367 0.035511 0.065 Uiso 1 1 calc R U . . .
C13 C 0.14777(19) 0.41664(9) 0.29184(19) 0.0212(5) Uani 1 1 d . . . . .
H13 H 0.081743 0.433916 0.260972 0.025 Uiso 1 1 calc R U . . .
C14 C 0.16761(18) 0.39630(9) 0.39605(19) 0.0197(5) Uani 1 1 d . . . . .
C15 C 0.0879(2) 0.40134(10) 0.44320(19) 0.0237(5) Uani 1 1 d . . . . .
H15 H 0.023280 0.418251 0.405168 0.028 Uiso 1 1 calc R U . . .
C16 C 0.09849(19) 0.38276(10) 0.54345(19) 0.0225(5) Uani 1 1 d . . . . .
C17 C 0.19392(19) 0.35807(9) 0.59919(19) 0.0220(5) Uani 1 1 d . . . . .
H17 H 0.203374 0.345153 0.667257 0.026 Uiso 1 1 calc R U . . .
C18 C 0.27528(19) 0.35229(9) 0.55551(18) 0.0196(5) Uani 1 1 d . . . . .
C19 C 0.26313(18) 0.37154(9) 0.45437(18) 0.0177(5) Uani 1 1 d . . . . .
C20 C 0.0076(2) 0.39053(11) 0.5895(2) 0.0294(6) Uani 1 1 d . . . . .
C21A C -0.0079(10) 0.4517(4) 0.5983(9) 0.031(3) Uani 0.404(3) 1 d . U P A 1
H21A H 0.062298 0.467954 0.628129 0.047 Uiso 0.404(3) 1 calc R U P A 1
H21B H -0.051159 0.458309 0.643541 0.047 Uiso 0.404(3) 1 calc R U P A 1
H21C H -0.044233 0.465727 0.528487 0.047 Uiso 0.404(3) 1 calc R U P A 1
C22A C -0.0891(7) 0.3537(4) 0.5237(7) 0.028(2) Uani 0.404(3) 1 d . U P A 1
H22A H -0.108414 0.361612 0.448977 0.043 Uiso 0.404(3) 1 calc R U P A 1
H22B H -0.151319 0.359067 0.546637 0.043 Uiso 0.404(3) 1 calc R U P A 1
H22C H -0.066150 0.317956 0.535480 0.043 Uiso 0.404(3) 1 calc R U P A 1
C23A C 0.0404(6) 0.3781(3) 0.7031(6) 0.022(2) Uani 0.404(3) 1 d . U P A 1
H23A H 0.071136 0.343745 0.714843 0.033 Uiso 0.404(3) 1 calc R U P A 1
H23B H -0.022314 0.379626 0.726465 0.033 Uiso 0.404(3) 1 calc R U P A 1
H23C H 0.093908 0.402929 0.742607 0.033 Uiso 0.404(3) 1 calc R U P A 1
C21B C -0.0243(9) 0.4439(4) 0.5851(9) 0.047(3) Uani 0.497(3) 1 d . U P A 2
H21D H -0.034586 0.457475 0.514992 0.070 Uiso 0.497(3) 1 calc R U P A 2
H21E H 0.031599 0.463549 0.636773 0.070 Uiso 0.497(3) 1 calc R U P A 2
H21F H -0.091497 0.446703 0.600726 0.070 Uiso 0.497(3) 1 calc R U P A 2
C22B C -0.0947(5) 0.3698(3) 0.5197(5) 0.0251(16) Uani 0.497(3) 1 d . U P A 2
H22D H -0.151157 0.375905 0.550621 0.038 Uiso 0.497(3) 1 calc R U P A 2
H22E H -0.087380 0.333013 0.510761 0.038 Uiso 0.497(3) 1 calc R U P A 2
H22F H -0.113589 0.386728 0.451474 0.038 Uiso 0.497(3) 1 calc R U P A 2
C23B C 0.0320(6) 0.3632(3) 0.6986(6) 0.0268(18) Uani 0.497(3) 1 d . U P A 2
H23D H 0.094837 0.378959 0.749478 0.040 Uiso 0.497(3) 1 calc R U P A 2
H23E H 0.046042 0.326929 0.691270 0.040 Uiso 0.497(3) 1 calc R U P A 2
H23F H -0.029891 0.366797 0.722854 0.040 Uiso 0.497(3) 1 calc R U P A 2
C21C C -0.098(3) 0.4094(18) 0.510(3) 0.065(10) Uani 0.099(3) 1 d . U P A 3
H21G H -0.085867 0.441659 0.479098 0.098 Uiso 0.099(3) 1 calc R U P A 3
H21H H -0.151095 0.414808 0.545801 0.098 Uiso 0.099(3) 1 calc R U P A 3
H21I H -0.125359 0.383851 0.454831 0.098 Uiso 0.099(3) 1 calc R U P A 3
C22C C -0.020(4) 0.340(2) 0.643(4) 0.089(12) Uani 0.099(3) 1 d . U P A 3
H22G H -0.000259 0.309357 0.610766 0.134 Uiso 0.099(3) 1 calc R U P A 3
H22H H -0.096694 0.338647 0.633319 0.134 Uiso 0.099(3) 1 calc R U P A 3
H22I H 0.020662 0.339755 0.718252 0.134 Uiso 0.099(3) 1 calc R U P A 3
C23C C 0.040(3) 0.4358(15) 0.663(3) 0.059(9) Uani 0.099(3) 1 d . U P A 3
H23G H 0.100917 0.426166 0.724710 0.088 Uiso 0.099(3) 1 calc R U P A 3
H23H H -0.020220 0.446054 0.685797 0.088 Uiso 0.099(3) 1 calc R U P A 3
H23I H 0.060885 0.464348 0.627267 0.088 Uiso 0.099(3) 1 calc R U P A 3
C24 C 0.38343(19) 0.33266(9) 0.59407(19) 0.0195(5) Uani 1 1 d . . . . .
C25 C 0.4471(2) 0.31137(9) 0.6885(2) 0.0232(5) Uani 1 1 d . . . . .
H25 H 0.416875 0.304762 0.742009 0.028 Uiso 1 1 calc R U . . .
C26 C 0.5550(2) 0.29959(9) 0.70570(19) 0.0227(5) Uani 1 1 d . . . . .
C27 C 0.5963(2) 0.31109(9) 0.6255(2) 0.0238(5) Uani 1 1 d . . . . .
H27 H 0.669718 0.303999 0.636829 0.029 Uiso 1 1 calc R U . . .
C28 C 0.53549(19) 0.33258(9) 0.52909(19) 0.0204(5) Uani 1 1 d . . . . .
C29 C 0.42674(18) 0.34244(9) 0.51260(18) 0.0185(5) Uani 1 1 d . . . . .
C30 C 0.6253(2) 0.27867(10) 0.8122(2) 0.0280(6) Uani 1 1 d . . . . .
C31 C 0.7319(2) 0.25734(14) 0.8080(3) 0.0465(8) Uani 1 1 d . . . . .
H31A H 0.772100 0.242396 0.875942 0.070 Uiso 1 1 calc R U . . .
H31B H 0.773890 0.284980 0.791691 0.070 Uiso 1 1 calc R U . . .
H31C H 0.717949 0.231007 0.753693 0.070 Uiso 1 1 calc R U . . .
C32 C 0.6505(3) 0.32245(12) 0.8916(2) 0.0419(8) Uani 1 1 d . . . . .
H32A H 0.583749 0.335571 0.898534 0.063 Uiso 1 1 calc R U . . .
H32B H 0.687156 0.349887 0.867483 0.063 Uiso 1 1 calc R U . . .
H32C H 0.696847 0.309915 0.959612 0.063 Uiso 1 1 calc R U . . .
C33 C 0.5673(2) 0.23649(11) 0.8502(2) 0.0394(8) Uani 1 1 d . . . . .
H33A H 0.501617 0.250270 0.858480 0.059 Uiso 1 1 calc R U . . .
H33B H 0.613957 0.223464 0.917642 0.059 Uiso 1 1 calc R U . . .
H33C H 0.549150 0.208673 0.798961 0.059 Uiso 1 1 calc R U . . .
C34 C 0.58912(19) 0.34861(9) 0.45726(19) 0.0220(5) Uani 1 1 d . . . . .
H34 H 0.663827 0.342099 0.477461 0.026 Uiso 1 1 calc R U . . .
C35 C 0.62174(19) 0.38877(10) 0.31891(19) 0.0236(5) Uani 1 1 d . . . . .
C36 C 0.6657(2) 0.35475(11) 0.2647(2) 0.0288(6) Uani 1 1 d . . . . .
C37 C 0.7392(2) 0.37446(14) 0.2195(2) 0.0421(8) Uani 1 1 d . . . . .
H37 H 0.770779 0.352359 0.182080 0.051 Uiso 1 1 calc R U . . .
C38 C 0.7661(3) 0.42554(14) 0.2287(3) 0.0478(9) Uani 1 1 d . . . . .
H38 H 0.816139 0.438207 0.197836 0.057 Uiso 1 1 calc R U . . .
C39 C 0.7214(2) 0.45836(13) 0.2823(3) 0.0432(8) Uani 1 1 d . . . . .
H39 H 0.740772 0.493425 0.287542 0.052 Uiso 1 1 calc R U . . .
C40 C 0.6478(2) 0.44100(11) 0.3289(2) 0.0300(6) Uani 1 1 d . . . . .
C41 C 0.6382(2) 0.29827(11) 0.2541(2) 0.0330(6) Uani 1 1 d . . . . .
H41 H 0.571024 0.293320 0.271785 0.040 Uiso 1 1 calc R U . . .
C42 C 0.6175(3) 0.27884(14) 0.1422(2) 0.0482(9) Uani 1 1 d . . . . .
H42A H 0.565537 0.301180 0.092810 0.072 Uiso 1 1 calc R U . . .
H42B H 0.589026 0.244008 0.135948 0.072 Uiso 1 1 calc R U . . .
H42C H 0.684745 0.278920 0.126385 0.072 Uiso 1 1 calc R U . . .
C43 C 0.7266(3) 0.26597(13) 0.3305(3) 0.0479(8) Uani 1 1 d . . . . .
H43A H 0.794246 0.271560 0.317122 0.072 Uiso 1 1 calc R U . . .
H43B H 0.707153 0.229775 0.320603 0.072 Uiso 1 1 calc R U . . .
H43C H 0.734723 0.275983 0.402514 0.072 Uiso 1 1 calc R U . . .
C44 C 0.6011(2) 0.47682(11) 0.3914(2) 0.0363(7) Uani 1 1 d . . . . .
H44 H 0.524204 0.467406 0.376251 0.044 Uiso 1 1 calc R U . . .
C45 C 0.6053(4) 0.53254(13) 0.3628(3) 0.0649(11) Uani 1 1 d . . . . .
H45A H 0.560890 0.552705 0.393877 0.097 Uiso 1 1 calc R U . . .
H45B H 0.578200 0.536284 0.286573 0.097 Uiso 1 1 calc R U . . .
H45C H 0.679413 0.544671 0.389630 0.097 Uiso 1 1 calc R U . . .
C46 C 0.6569(3) 0.47182(14) 0.5092(3) 0.0535(9) Uani 1 1 d . . . . .
H46A H 0.648454 0.436889 0.531236 0.080 Uiso 1 1 calc R U . . .
H46B H 0.624920 0.495833 0.545981 0.080 Uiso 1 1 calc R U . . .
H46C H 0.733263 0.479516 0.525948 0.080 Uiso 1 1 calc R U . . .
C47A C 0.3551(9) 0.3408(3) 0.1358(8) 0.031(2) Uani 0.762(7) 1 d . . P B 1
H47A H 0.403374 0.310974 0.145987 0.037 Uiso 0.762(7) 1 calc R U P B 1
H47B H 0.280908 0.328464 0.102633 0.037 Uiso 0.762(7) 1 calc R U P B 1
C48A C 0.3821(4) 0.37848(19) 0.0607(3) 0.0305(10) Uani 0.762(7) 1 d . . P B 1
H48A H 0.347022 0.411443 0.064703 0.037 Uiso 0.762(7) 1 calc R U P B 1
H48B H 0.460362 0.384475 0.086637 0.037 Uiso 0.762(7) 1 calc R U P B 1
C49A C 0.3509(3) 0.36331(16) -0.0532(3) 0.0374(10) Uani 0.762(7) 1 d . . P B 1
H49A H 0.273703 0.354705 -0.078963 0.045 Uiso 0.762(7) 1 calc R U P B 1
H49B H 0.391231 0.332291 -0.059260 0.045 Uiso 0.762(7) 1 calc R U P B 1
C50A C 0.3723(4) 0.40495(19) -0.1220(4) 0.0499(13) Uani 0.762(7) 1 d . . P B 1
H50A H 0.330598 0.435408 -0.118365 0.075 Uiso 0.762(7) 1 calc R U P B 1
H50B H 0.351430 0.392894 -0.194471 0.075 Uiso 0.762(7) 1 calc R U P B 1
H50C H 0.448727 0.413419 -0.097447 0.075 Uiso 0.762(7) 1 calc R U P B 1
C47B C 0.355(3) 0.3269(11) 0.135(2) 0.031(5) Uani 0.238(7) 1 d . . P B 2
H47C H 0.419083 0.304799 0.151221 0.038 Uiso 0.238(7) 1 calc R U P B 2
H47D H 0.292422 0.304000 0.122058 0.038 Uiso 0.238(7) 1 calc R U P B 2
C48B C 0.3441(13) 0.3538(7) 0.0349(10) 0.045(4) Uani 0.238(7) 1 d . . P B 2
H48C H 0.269513 0.365990 0.003890 0.054 Uiso 0.238(7) 1 calc R U P B 2
H48D H 0.358004 0.329090 -0.014633 0.054 Uiso 0.238(7) 1 calc R U P B 2
C49B C 0.4206(14) 0.3993(7) 0.0479(13) 0.056(4) Uani 0.238(7) 1 d . . P B 2
H49C H 0.495290 0.386718 0.074016 0.067 Uiso 0.238(7) 1 calc R U P B 2
H49D H 0.410473 0.422730 0.101426 0.067 Uiso 0.238(7) 1 calc R U P B 2
C50B C 0.4041(18) 0.4296(9) -0.0542(16) 0.078(6) Uani 0.238(7) 1 d . . P B 2
H50D H 0.431767 0.409699 -0.101162 0.117 Uiso 0.238(7) 1 calc R U P B 2
H50E H 0.442376 0.462158 -0.037919 0.117 Uiso 0.238(7) 1 calc R U P B 2
H50F H 0.327506 0.436057 -0.088430 0.117 Uiso 0.238(7) 1 calc R U P B 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'
Mg Mg 0.0486 0.0363 '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
N2 Mg1 C47A 150.5(2) . . ?
N2 Mg1 N3 85.09(8) . . ?
C47A Mg1 N3 103.9(3) . . ?
N2 Mg1 N1 86.13(8) . . ?
C47A Mg1 N1 98.4(3) . . ?
N3 Mg1 N1 148.87(8) . . ?
N2 Mg1 C47B 142.5(7) . . ?
N3 Mg1 C47B 102.8(9) . . ?
N1 Mg1 C47B 102.3(9) . . ?
C13 N1 C9 114.6(2) . . ?
C13 N1 Mg1 125.98(16) . . ?
C9 N1 Mg1 118.67(16) . . ?
C29 N2 C19 104.21(19) . . ?
C29 N2 Mg1 126.32(16) . . ?
C19 N2 Mg1 128.32(15) . . ?
C34 N3 C35 114.4(2) . . ?
C34 N3 Mg1 123.46(17) . . ?
C35 N3 Mg1 121.43(15) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C4 110.8(3) . . ?
C3 C2 C1 109.4(3) . . ?
C4 C2 C1 112.5(3) . . ?
C3 C2 H2 108.0 . . ?
C4 C2 H2 108.0 . . ?
C1 C2 H2 108.0 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C9 118.3(3) . . ?
C5 C4 C2 119.4(3) . . ?
C9 C4 C2 122.3(2) . . ?
C6 C5 C4 121.2(3) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C7 119.9(3) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C6 C7 C8 121.8(3) . . ?
C6 C7 H7 119.1 . . ?
C8 C7 H7 119.1 . . ?
C7 C8 C9 117.4(3) . . ?
C7 C8 C10 119.1(2) . . ?
C9 C8 C10 123.5(2) . . ?
C4 C9 C8 121.4(2) . . ?
C4 C9 N1 119.2(2) . . ?
C8 C9 N1 119.4(2) . . ?
C8 C10 C12 111.4(2) . . ?
C8 C10 C11 112.7(2) . . ?
C12 C10 C11 109.1(2) . . ?
C8 C10 H10 107.8 . . ?
C12 C10 H10 107.8 . . ?
C11 C10 H10 107.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C14 126.4(2) . . ?
N1 C13 H13 116.8 . . ?
C14 C13 H13 116.8 . . ?
C15 C14 C19 117.2(2) . . ?
C15 C14 C13 118.9(2) . . ?
C19 C14 C13 123.9(2) . . ?
C16 C15 C14 123.6(2) . . ?
C16 C15 H15 118.2 . . ?
C14 C15 H15 118.2 . . ?
C17 C16 C15 117.9(2) . . ?
C17 C16 C20 122.0(2) . . ?
C15 C16 C20 120.1(2) . . ?
C18 C17 C16 120.4(2) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 120.7(2) . . ?
C17 C18 C24 134.0(2) . . ?
C19 C18 C24 105.1(2) . . ?
N2 C19 C14 127.0(2) . . ?
N2 C19 C18 112.8(2) . . ?
C14 C19 C18 120.1(2) . . ?
C21B C20 C22B 97.7(5) . . ?
C21B C20 C16 111.4(5) . . ?
C22B C20 C16 111.5(3) . . ?
C23A C20 C16 112.8(4) . . ?
C23C C20 C16 106.2(16) . . ?
C23C C20 C21C 102(2) . . ?
C16 C20 C21C 114.3(17) . . ?
C21B C20 C23B 116.2(6) . . ?
C22B C20 C23B 107.2(4) . . ?
C16 C20 C23B 111.9(3) . . ?
C23A C20 C22A 110.4(5) . . ?
C16 C20 C22A 106.2(4) . . ?
C23C C20 C22C 114(3) . . ?
C16 C20 C22C 113.2(19) . . ?
C21C C20 C22C 107(3) . . ?
C23A C20 C21A 98.1(6) . . ?
C16 C20 C21A 107.1(5) . . ?
C22A C20 C21A 122.2(6) . . ?
C20 C21A H21A 109.5 . . ?
C20 C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C20 C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C20 C22A H22A 109.5 . . ?
C20 C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C20 C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C20 C23A H23A 109.5 . . ?
C20 C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C20 C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C20 C21B H21D 109.5 . . ?
C20 C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C20 C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C20 C22B H22D 109.5 . . ?
C20 C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C20 C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C20 C23B H23D 109.5 . . ?
C20 C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C20 C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C20 C21C H21G 109.5 . . ?
C20 C21C H21H 109.5 . . ?
H21G C21C H21H 109.5 . . ?
C20 C21C H21I 109.5 . . ?
H21G C21C H21I 109.5 . . ?
H21H C21C H21I 109.5 . . ?
C20 C22C H22G 109.5 . . ?
C20 C22C H22H 109.5 . . ?
H22G C22C H22H 109.5 . . ?
C20 C22C H22I 109.5 . . ?
H22G C22C H22I 109.5 . . ?
H22H C22C H22I 109.5 . . ?
C20 C23C H23G 109.5 . . ?
C20 C23C H23H 109.5 . . ?
H23G C23C H23H 109.5 . . ?
C20 C23C H23I 109.5 . . ?
H23G C23C H23I 109.5 . . ?
H23H C23C H23I 109.5 . . ?
C25 C24 C29 120.4(2) . . ?
C25 C24 C18 134.5(2) . . ?
C29 C24 C18 104.9(2) . . ?
C24 C25 C26 121.1(2) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C27 C26 C25 117.3(2) . . ?
C27 C26 C30 122.2(2) . . ?
C25 C26 C30 120.3(2) . . ?
C26 C27 C28 123.8(2) . . ?
C26 C27 H27 118.1 . . ?
C28 C27 H27 118.1 . . ?
C29 C28 C27 117.7(2) . . ?
C29 C28 C34 122.9(2) . . ?
C27 C28 C34 119.0(2) . . ?
N2 C29 C28 127.3(2) . . ?
N2 C29 C24 112.9(2) . . ?
C28 C29 C24 119.6(2) . . ?
C33 C30 C32 108.9(3) . . ?
C33 C30 C31 108.5(2) . . ?
C32 C30 C31 107.9(2) . . ?
C33 C30 C26 110.9(2) . . ?
C32 C30 C26 108.4(2) . . ?
C31 C30 C26 112.1(2) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N3 C34 C28 126.7(2) . . ?
N3 C34 H34 116.6 . . ?
C28 C34 H34 116.6 . . ?
C36 C35 C40 122.7(2) . . ?
C36 C35 N3 120.3(2) . . ?
C40 C35 N3 117.0(2) . . ?
C35 C36 C37 117.4(3) . . ?
C35 C36 C41 122.9(2) . . ?
C37 C36 C41 119.7(3) . . ?
C38 C37 C36 120.7(3) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C39 C38 C37 120.8(3) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C38 C39 C40 121.1(3) . . ?
C38 C39 H39 119.4 . . ?
C40 C39 H39 119.4 . . ?
C39 C40 C35 117.3(3) . . ?
C39 C40 C44 121.3(3) . . ?
C35 C40 C44 121.4(2) . . ?
C36 C41 C42 112.1(3) . . ?
C36 C41 C43 111.5(2) . . ?
C42 C41 C43 109.4(3) . . ?
C36 C41 H41 107.9 . . ?
C42 C41 H41 107.9 . . ?
C43 C41 H41 107.9 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C40 113.4(3) . . ?
C45 C44 C46 107.6(3) . . ?
C40 C44 C46 112.4(2) . . ?
C45 C44 H44 107.7 . . ?
C40 C44 H44 107.7 . . ?
C46 C44 H44 107.7 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48A C47A Mg1 114.3(6) . . ?
C48A C47A H47A 108.7 . . ?
Mg1 C47A H47A 108.7 . . ?
C48A C47A H47B 108.7 . . ?
Mg1 C47A H47B 108.7 . . ?
H47A C47A H47B 107.6 . . ?
C49A C48A C47A 117.3(6) . . ?
C49A C48A H48A 108.0 . . ?
C47A C48A H48A 108.0 . . ?
C49A C48A H48B 108.0 . . ?
C47A C48A H48B 108.0 . . ?
H48A C48A H48B 107.2 . . ?
C48A C49A C50A 113.1(4) . . ?
C48A C49A H49A 109.0 . . ?
C50A C49A H49A 109.0 . . ?
C48A C49A H49B 109.0 . . ?
C50A C49A H49B 109.0 . . ?
H49A C49A H49B 107.8 . . ?
C49A C50A H50A 109.5 . . ?
C49A C50A H50B 109.5 . . ?
H50A C50A H50B 109.5 . . ?
C49A C50A H50C 109.5 . . ?
H50A C50A H50C 109.5 . . ?
H50B C50A H50C 109.5 . . ?
C48B C47B Mg1 120.7(18) . . ?
C48B C47B H47C 107.1 . . ?
Mg1 C47B H47C 107.1 . . ?
C48B C47B H47D 107.1 . . ?
Mg1 C47B H47D 107.1 . . ?
H47C C47B H47D 106.8 . . ?
C47B C48B C49B 113.4(18) . . ?
C47B C48B H48C 108.9 . . ?
C49B C48B H48C 108.9 . . ?
C47B C48B H48D 108.9 . . ?
C49B C48B H48D 108.9 . . ?
H48C C48B H48D 107.7 . . ?
C48B C49B C50B 113.6(15) . . ?
C48B C49B H49C 108.9 . . ?
C50B C49B H49C 108.9 . . ?
C48B C49B H49D 108.9 . . ?
C50B C49B H49D 108.9 . . ?
H49C C49B H49D 107.7 . . ?
C49B C50B H50D 109.5 . . ?
C49B C50B H50E 109.5 . . ?
H50D C50B H50E 109.5 . . ?
C49B C50B H50F 109.5 . . ?
H50D C50B H50F 109.5 . . ?
H50E C50B H50F 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
Mg1 N2 2.029(2) . ?
Mg1 C47A 2.086(12) . ?
Mg1 N3 2.249(2) . ?
Mg1 N1 2.256(2) . ?
Mg1 C47B 2.26(3) . ?
N1 C13 1.295(3) . ?
N1 C9 1.451(3) . ?
N2 C29 1.381(3) . ?
N2 C19 1.385(3) . ?
N3 C34 1.296(3) . ?
N3 C35 1.447(3) . ?
C1 C2 1.524(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.517(5) . ?
C2 C4 1.519(4) . ?
C2 H2 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.398(4) . ?
C4 C9 1.401(4) . ?
C5 C6 1.373(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.377(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.398(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.407(4) . ?
C8 C10 1.516(4) . ?
C10 C12 1.531(4) . ?
C10 C11 1.538(4) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.448(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.405(4) . ?
C14 C19 1.409(3) . ?
C15 C16 1.404(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.398(3) . ?
C16 C20 1.537(4) . ?
C17 C18 1.394(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.417(3) . ?
C18 C24 1.447(3) . ?
C20 C21B 1.457(11) . ?
C20 C22B 1.477(7) . ?
C20 C23A 1.488(8) . ?
C20 C23C 1.52(4) . ?
C20 C21C 1.54(4) . ?
C20 C23B 1.575(7) . ?
C20 C22A 1.617(9) . ?
C20 C22C 1.62(5) . ?
C20 C21A 1.625(11) . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C21C H21G 0.9800 . ?
C21C H21H 0.9800 . ?
C21C H21I 0.9800 . ?
C22C H22G 0.9800 . ?
C22C H22H 0.9800 . ?
C22C H22I 0.9800 . ?
C23C H23G 0.9800 . ?
C23C H23H 0.9800 . ?
C23C H23I 0.9800 . ?
C24 C25 1.396(3) . ?
C24 C29 1.421(3) . ?
C25 C26 1.402(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.397(4) . ?
C26 C30 1.537(3) . ?
C27 C28 1.407(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.405(3) . ?
C28 C34 1.440(3) . ?
C30 C33 1.527(4) . ?
C30 C32 1.532(4) . ?
C30 C31 1.534(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34 0.9500 . ?
C35 C36 1.395(4) . ?
C35 C40 1.407(4) . ?
C36 C37 1.406(4) . ?
C36 C41 1.519(4) . ?
C37 C38 1.380(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.376(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.397(4) . ?
C39 H39 0.9500 . ?
C40 C44 1.522(4) . ?
C41 C42 1.534(4) . ?
C41 C43 1.536(4) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.515(4) . ?
C44 C46 1.527(4) . ?
C44 H44 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47A C48A 1.539(9) . ?
C47A H47A 0.9900 . ?
C47A H47B 0.9900 . ?
C48A C49A 1.512(6) . ?
C48A H48A 0.9900 . ?
C48A H48B 0.9900 . ?
C49A C50A 1.519(6) . ?
C49A H49A 0.9900 . ?
C49A H49B 0.9900 . ?
C50A H50A 0.9800 . ?
C50A H50B 0.9800 . ?
C50A H50C 0.9800 . ?
C47B C48B 1.49(3) . ?
C47B H47C 0.9900 . ?
C47B H47D 0.9900 . ?
C48B C49B 1.54(3) . ?
C48B H48C 0.9900 . ?
C48B H48D 0.9900 . ?
C49B C50B 1.54(3) . ?
C49B H49C 0.9900 . ?
C49B H49D 0.9900 . ?
C50B H50D 0.9800 . ?
C50B H50E 0.9800 . ?
C50B H50F 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
C3 C2 C4 C5 78.1(4) . . . . ?
C1 C2 C4 C5 -44.8(4) . . . . ?
C3 C2 C4 C9 -100.0(3) . . . . ?
C1 C2 C4 C9 137.1(3) . . . . ?
C9 C4 C5 C6 -1.4(4) . . . . ?
C2 C4 C5 C6 -179.6(3) . . . . ?
C4 C5 C6 C7 -0.3(5) . . . . ?
C5 C6 C7 C8 0.9(5) . . . . ?
C6 C7 C8 C9 0.3(4) . . . . ?
C6 C7 C8 C10 -178.9(3) . . . . ?
C5 C4 C9 C8 2.6(4) . . . . ?
C2 C4 C9 C8 -179.3(3) . . . . ?
C5 C4 C9 N1 -179.4(2) . . . . ?
C2 C4 C9 N1 -1.3(4) . . . . ?
C7 C8 C9 C4 -2.1(4) . . . . ?
C10 C8 C9 C4 177.1(2) . . . . ?
C7 C8 C9 N1 180.0(2) . . . . ?
C10 C8 C9 N1 -0.8(4) . . . . ?
C13 N1 C9 C4 106.1(3) . . . . ?
Mg1 N1 C9 C4 -83.3(3) . . . . ?
C13 N1 C9 C8 -75.9(3) . . . . ?
Mg1 N1 C9 C8 94.7(2) . . . . ?
C7 C8 C10 C12 -81.6(3) . . . . ?
C9 C8 C10 C12 99.2(3) . . . . ?
C7 C8 C10 C11 41.5(3) . . . . ?
C9 C8 C10 C11 -137.7(3) . . . . ?
C9 N1 C13 C14 173.7(2) . . . . ?
Mg1 N1 C13 C14 3.8(4) . . . . ?
N1 C13 C14 C15 -177.5(2) . . . . ?
N1 C13 C14 C19 2.7(4) . . . . ?
C19 C14 C15 C16 -0.6(4) . . . . ?
C13 C14 C15 C16 179.6(2) . . . . ?
C14 C15 C16 C17 0.2(4) . . . . ?
C14 C15 C16 C20 179.3(2) . . . . ?
C15 C16 C17 C18 -0.1(4) . . . . ?
C20 C16 C17 C18 -179.1(2) . . . . ?
C16 C17 C18 C19 0.4(4) . . . . ?
C16 C17 C18 C24 174.7(3) . . . . ?
C29 N2 C19 C14 175.2(2) . . . . ?
Mg1 N2 C19 C14 -16.6(4) . . . . ?
C29 N2 C19 C18 -2.2(3) . . . . ?
Mg1 N2 C19 C18 166.01(16) . . . . ?
C15 C14 C19 N2 -176.3(2) . . . . ?
C13 C14 C19 N2 3.5(4) . . . . ?
C15 C14 C19 C18 0.9(3) . . . . ?
C13 C14 C19 C18 -179.3(2) . . . . ?
C17 C18 C19 N2 176.8(2) . . . . ?
C24 C18 C19 N2 1.0(3) . . . . ?
C17 C18 C19 C14 -0.8(4) . . . . ?
C24 C18 C19 C14 -176.5(2) . . . . ?
C17 C16 C20 C21B 126.6(5) . . . . ?
C15 C16 C20 C21B -52.4(5) . . . . ?
C17 C16 C20 C22B -125.4(4) . . . . ?
C15 C16 C20 C22B 55.6(4) . . . . ?
C17 C16 C20 C23A 10.7(5) . . . . ?
C15 C16 C20 C23A -168.3(4) . . . . ?
C17 C16 C20 C23C 79.2(17) . . . . ?
C15 C16 C20 C23C -99.8(17) . . . . ?
C17 C16 C20 C21C -169.4(19) . . . . ?
C15 C16 C20 C21C 11.6(19) . . . . ?
C17 C16 C20 C23B -5.4(5) . . . . ?
C15 C16 C20 C23B 175.6(4) . . . . ?
C17 C16 C20 C22A -110.4(4) . . . . ?
C15 C16 C20 C22A 70.6(4) . . . . ?
C17 C16 C20 C22C -47(2) . . . . ?
C15 C16 C20 C22C 134(2) . . . . ?
C17 C16 C20 C21A 117.5(5) . . . . ?
C15 C16 C20 C21A -61.5(5) . . . . ?
C17 C18 C24 C25 1.2(5) . . . . ?
C19 C18 C24 C25 176.1(3) . . . . ?
C17 C18 C24 C29 -174.3(3) . . . . ?
C19 C18 C24 C29 0.6(3) . . . . ?
C29 C24 C25 C26 0.6(4) . . . . ?
C18 C24 C25 C26 -174.4(3) . . . . ?
C24 C25 C26 C27 1.4(4) . . . . ?
C24 C25 C26 C30 176.9(2) . . . . ?
C25 C26 C27 C28 -1.4(4) . . . . ?
C30 C26 C27 C28 -176.8(2) . . . . ?
C26 C27 C28 C29 -0.7(4) . . . . ?
C26 C27 C28 C34 172.5(2) . . . . ?
C19 N2 C29 C28 -172.6(2) . . . . ?
Mg1 N2 C29 C28 18.9(3) . . . . ?
C19 N2 C29 C24 2.6(3) . . . . ?
Mg1 N2 C29 C24 -165.93(16) . . . . ?
C27 C28 C29 N2 177.6(2) . . . . ?
C34 C28 C29 N2 4.7(4) . . . . ?
C27 C28 C29 C24 2.7(3) . . . . ?
C34 C28 C29 C24 -170.2(2) . . . . ?
C25 C24 C29 N2 -178.3(2) . . . . ?
C18 C24 C29 N2 -2.0(3) . . . . ?
C25 C24 C29 C28 -2.7(4) . . . . ?
C18 C24 C29 C28 173.6(2) . . . . ?
C27 C26 C30 C33 -138.8(3) . . . . ?
C25 C26 C30 C33 46.0(3) . . . . ?
C27 C26 C30 C32 101.7(3) . . . . ?
C25 C26 C30 C32 -73.5(3) . . . . ?
C27 C26 C30 C31 -17.2(4) . . . . ?
C25 C26 C30 C31 167.5(3) . . . . ?
C35 N3 C34 C28 172.1(2) . . . . ?
Mg1 N3 C34 C28 -17.4(4) . . . . ?
C29 C28 C34 N3 -4.0(4) . . . . ?
C27 C28 C34 N3 -176.7(2) . . . . ?
C34 N3 C35 C36 79.8(3) . . . . ?
Mg1 N3 C35 C36 -90.9(2) . . . . ?
C34 N3 C35 C40 -100.2(3) . . . . ?
Mg1 N3 C35 C40 89.1(2) . . . . ?
C40 C35 C36 C37 0.3(4) . . . . ?
N3 C35 C36 C37 -179.7(2) . . . . ?
C40 C35 C36 C41 179.7(2) . . . . ?
N3 C35 C36 C41 -0.3(4) . . . . ?
C35 C36 C37 C38 -0.1(4) . . . . ?
C41 C36 C37 C38 -179.5(3) . . . . ?
C36 C37 C38 C39 -0.2(5) . . . . ?
C37 C38 C39 C40 0.2(5) . . . . ?
C38 C39 C40 C35 0.0(4) . . . . ?
C38 C39 C40 C44 177.8(3) . . . . ?
C36 C35 C40 C39 -0.3(4) . . . . ?
N3 C35 C40 C39 179.7(2) . . . . ?
C36 C35 C40 C44 -178.1(2) . . . . ?
N3 C35 C40 C44 1.9(4) . . . . ?
C35 C36 C41 C42 135.6(3) . . . . ?
C37 C36 C41 C42 -45.1(4) . . . . ?
C35 C36 C41 C43 -101.4(3) . . . . ?
C37 C36 C41 C43 77.9(3) . . . . ?
C39 C40 C44 C45 22.8(4) . . . . ?
C35 C40 C44 C45 -159.5(3) . . . . ?
C39 C40 C44 C46 -99.6(3) . . . . ?
C35 C40 C44 C46 78.1(3) . . . . ?
Mg1 C47A C48A C49A -166.7(4) . . . . ?
C47A C48A C49A C50A 175.0(6) . . . . ?
Mg1 C47B C48B C49B 44(3) . . . . ?
C47B C48B C49B C50B -176(2) . . . . ?
