#------------------------------------------------------------------------------
#$Date: 2021-07-05 19:38:14 +0200 (lun 05 de jul de 2021) $
#$Revision: 267175 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/76/7707663.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_7707663
loop_
_publ_author_name
'McMullen, Jacob S.'
'Edwards, Alison J.'
'Hicks, Jamie'
_publ_section_title
;
 C-H and C-F coordination of arenes in neutral alkaline earth metal
 complexes.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8685
_journal_page_last               8689
_journal_paper_doi               10.1039/d1dt01532j
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C51 H72 Mg N2 O2, C7 H8'
_chemical_formula_sum            'C58 H80 Mg N2 O2'
_chemical_formula_weight         861.55
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-06-09
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-06-12 deposited with the CCDC.	2021-06-14 downloaded from the CCDC.
;
_cell_angle_alpha                102.158(2)
_cell_angle_beta                 93.494(2)
_cell_angle_gamma                112.779(3)
_cell_formula_units_Z            2
_cell_length_a                   11.4770(3)
_cell_length_b                   11.6476(3)
_cell_length_c                   22.1930(6)
_cell_measurement_reflns_used    10221
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.5950
_cell_measurement_theta_min      4.3900
_cell_volume                     2640.38(14)
_computing_cell_refinement       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 8.1297
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0174
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            17818
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.681
_diffrn_reflns_theta_min         4.127
_exptl_absorpt_coefficient_mu    0.593
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.36a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_description       block
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         10374
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0572P)²+0.7650P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1126
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9260
_reflns_number_total             10374
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01532j2.cif
_cod_data_source_block           043jmjh20
_cod_depositor_comments
'Adding full bibliography for 7707658--7707664.cif.'
_cod_original_cell_volume        2640.38(13)
_cod_database_code               7707663
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.988
_shelx_estimated_absorpt_t_min   0.833
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C14-C15A = C14-C16A = C14-C17A
 1.53 with sigma of 0.008
 C15A-C16A = C16A-C17A = C17A-C15A
 2.5 with sigma of 0.008
3. Uiso/Uaniso restraints and constraints
C14 \\sim C15A \\sim C16A \\sim C17A: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01 within 2A
4. Others
 Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C16A)=Sof(H16D)=Sof(H16E)=
 Sof(H16F)=Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=1-FVAR(1)
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C30(H30), C33(H33), C42(H42), C45(H45)
5.b Secondary CH2 refined with riding coordinates:
 C48(H48A,H48B), C50(H50A,H50B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C9(H9), C11(H11), C26(H26), C27(H27), C28(H28), C38(H38),
 C39(H39), C40(H40), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56)
5.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C),
 C35(H35A,H35B,H35C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C46(H46A,H46B,
 H46C), C47(H47A,H47B,H47C), C49(H49A,H49B,H49C), C51(H51A,H51B,H51C), C58(H58A,
 H58B,H58C), C15A(H15D,H15E,H15F), C16A(H16D,H16E,H16F), C17A(H17D,H17E,H17F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.36757(3) 0.28201(4) 0.26162(2) 0.01681(9) Uani 1 1 d . . . . .
O1 O 0.55851(7) 0.38257(7) 0.29165(3) 0.01536(16) Uani 1 1 d . . . . .
O2 O 0.23798(9) 0.35893(9) 0.27349(4) 0.0286(2) Uani 1 1 d . . . . .
N1 N 0.42647(9) 0.29443(9) 0.17819(4) 0.01858(19) Uani 1 1 d . . . . .
N2 N 0.38661(9) 0.20908(9) 0.33510(4) 0.01785(19) Uani 1 1 d . . . . .
C1 C 0.63111(10) 0.39583(10) 0.24251(5) 0.0153(2) Uani 1 1 d . . . . .
C2 C 0.55813(10) 0.34961(10) 0.18278(5) 0.0169(2) Uani 1 1 d . . . . .
C3 C 0.63071(11) 0.36233(11) 0.13350(5) 0.0191(2) Uani 1 1 d . . . . .
H3 H 0.587382 0.334770 0.091782 0.023 Uiso 1 1 calc R U . . .
C4 C 0.76427(11) 0.41424(11) 0.14432(5) 0.0190(2) Uani 1 1 d . . . . .
C5 C 0.82968(10) 0.45605(11) 0.20558(5) 0.0185(2) Uani 1 1 d . . . . .
H5 H 0.920554 0.491100 0.212838 0.022 Uiso 1 1 calc R U . . .
C6 C 0.76246(10) 0.44673(10) 0.25629(5) 0.0162(2) Uani 1 1 d . . . . .
C7 C 0.82159(10) 0.48850(11) 0.32534(5) 0.0166(2) Uani 1 1 d . . . . .
C8 C 0.73620(10) 0.38897(10) 0.35721(5) 0.0159(2) Uani 1 1 d . . . . .
C9 C 0.77885(10) 0.34190(11) 0.40323(5) 0.0181(2) Uani 1 1 d . . . . .
H9 H 0.868014 0.371021 0.416668 0.022 Uiso 1 1 calc R U . . .
C10 C 0.69099(11) 0.25229(11) 0.42953(5) 0.0195(2) Uani 1 1 d . . . . .
C11 C 0.55938(11) 0.20990(11) 0.40980(5) 0.0190(2) Uani 1 1 d . . . . .
H11 H 0.500535 0.151557 0.429052 0.023 Uiso 1 1 calc R U . . .
C12 C 0.51184(10) 0.25096(10) 0.36251(5) 0.0166(2) Uani 1 1 d . . . . .
C13 C 0.60646(10) 0.34261(10) 0.33938(5) 0.0152(2) Uani 1 1 d . . . . .
C14 C 0.73554(12) 0.19567(12) 0.47824(6) 0.0247(3) Uani 1 1 d D U . . .
C15 C 0.88128(15) 0.24706(19) 0.49226(9) 0.0415(4) Uani 0.919(2) 1 d . . P A 1
H15A H 0.914168 0.222516 0.454139 0.062 Uiso 0.919(2) 1 calc R U P A 1
H15B H 0.905251 0.210500 0.524391 0.062 Uiso 0.919(2) 1 calc R U P A 1
H15C H 0.917870 0.341120 0.507224 0.062 Uiso 0.919(2) 1 calc R U P A 1
C16 C 0.68829(18) 0.23107(19) 0.54007(7) 0.0402(4) Uani 0.919(2) 1 d . . P A 1
H16A H 0.723997 0.324958 0.555809 0.060 Uiso 0.919(2) 1 calc R U P A 1
H16B H 0.716185 0.193882 0.570795 0.060 Uiso 0.919(2) 1 calc R U P A 1
H16C H 0.594632 0.196907 0.532936 0.060 Uiso 0.919(2) 1 calc R U P A 1
C17 C 0.68066(19) 0.04899(16) 0.45519(9) 0.0421(4) Uani 0.919(2) 1 d . . P A 1
H17A H 0.587069 0.014517 0.446466 0.063 Uiso 0.919(2) 1 calc R U P A 1
H17B H 0.706241 0.013438 0.487353 0.063 Uiso 0.919(2) 1 calc R U P A 1
H17C H 0.713482 0.024979 0.416962 0.063 Uiso 0.919(2) 1 calc R U P A 1
C18 C 0.81985(11) 0.61999(11) 0.35515(6) 0.0221(2) Uani 1 1 d . . . . .
H18A H 0.856356 0.647167 0.399499 0.033 Uiso 1 1 calc R U . . .
H18B H 0.731451 0.612257 0.350851 0.033 Uiso 1 1 calc R U . . .
H18C H 0.870650 0.684049 0.334013 0.033 Uiso 1 1 calc R U . . .
C19 C 0.95941(11) 0.50121(12) 0.33355(6) 0.0231(2) Uani 1 1 d . . . . .
H19A H 0.961347 0.417963 0.314947 0.035 Uiso 1 1 calc R U . . .
H19B H 0.994126 0.528262 0.378133 0.035 Uiso 1 1 calc R U . . .
H19C H 1.011261 0.565582 0.312843 0.035 Uiso 1 1 calc R U . . .
C20 C 0.84194(12) 0.42546(13) 0.08999(6) 0.0245(3) Uani 1 1 d . . . . .
C21 C 0.75708(14) 0.36276(15) 0.02647(6) 0.0331(3) Uani 1 1 d . . . . .
H21A H 0.810557 0.372716 -0.006489 0.050 Uiso 1 1 calc R U . . .
H21B H 0.698391 0.404232 0.022069 0.050 Uiso 1 1 calc R U . . .
H21C H 0.707677 0.270977 0.022929 0.050 Uiso 1 1 calc R U . . .
C22 C 0.91773(18) 0.56814(16) 0.09319(7) 0.0503(5) Uani 1 1 d . . . . .
H22A H 0.964196 0.575980 0.057602 0.075 Uiso 1 1 calc R U . . .
H22B H 0.978807 0.609553 0.132149 0.075 Uiso 1 1 calc R U . . .
H22C H 0.858664 0.610150 0.091847 0.075 Uiso 1 1 calc R U . . .
C23 C 0.93317(18) 0.3592(2) 0.09417(8) 0.0537(5) Uani 1 1 d . . . . .
H23A H 0.883953 0.268841 0.093680 0.081 Uiso 1 1 calc R U . . .
H23B H 0.994407 0.402693 0.133012 0.081 Uiso 1 1 calc R U . . .
H23C H 0.979518 0.363557 0.058474 0.081 Uiso 1 1 calc R U . . .
C24 C 0.35082(11) 0.26616(12) 0.11950(5) 0.0206(2) Uani 1 1 d . . . . .
C25 C 0.27924(13) 0.13655(13) 0.08556(6) 0.0289(3) Uani 1 1 d . . . . .
C26 C 0.19515(15) 0.11007(16) 0.03142(7) 0.0396(3) Uani 1 1 d . . . . .
H26 H 0.146261 0.023113 0.008943 0.048 Uiso 1 1 calc R U . . .
C27 C 0.18146(15) 0.20762(17) 0.00980(7) 0.0411(4) Uani 1 1 d . . . . .
H27 H 0.123017 0.187840 -0.026939 0.049 Uiso 1 1 calc R U . . .
C28 C 0.25325(14) 0.33402(16) 0.04193(7) 0.0346(3) Uani 1 1 d . . . . .
H28 H 0.244867 0.401003 0.026475 0.042 Uiso 1 1 calc R U . . .
C29 C 0.33789(12) 0.36558(13) 0.09663(6) 0.0256(3) Uani 1 1 d . . . . .
C30 C 0.41198(15) 0.50698(14) 0.13014(7) 0.0337(3) Uani 1 1 d . . . . .
H30 H 0.464130 0.512012 0.169166 0.040 Uiso 1 1 calc R U . . .
C31 C 0.3218(2) 0.57185(19) 0.14889(9) 0.0518(4) Uani 1 1 d . . . . .
H31A H 0.273856 0.573657 0.111282 0.078 Uiso 1 1 calc R U . . .
H31B H 0.371873 0.660104 0.174054 0.078 Uiso 1 1 calc R U . . .
H31C H 0.261916 0.523335 0.173356 0.078 Uiso 1 1 calc R U . . .
C32 C 0.50405(17) 0.57954(17) 0.09026(9) 0.0475(4) Uani 1 1 d . . . . .
H32A H 0.567272 0.543069 0.082395 0.071 Uiso 1 1 calc R U . . .
H32B H 0.548009 0.670765 0.112472 0.071 Uiso 1 1 calc R U . . .
H32C H 0.455702 0.571164 0.050443 0.071 Uiso 1 1 calc R U . . .
C33 C 0.29770(17) 0.02790(14) 0.10638(7) 0.0412(4) Uani 1 1 d . . . . .
H33 H 0.320330 0.054910 0.152913 0.049 Uiso 1 1 calc R U . . .
C34 C 0.40929(19) 0.00717(18) 0.07995(13) 0.0674(6) Uani 1 1 d . . . . .
H34A H 0.391162 -0.016291 0.034246 0.101 Uiso 1 1 calc R U . . .
H34B H 0.421283 -0.062252 0.094157 0.101 Uiso 1 1 calc R U . . .
H34C H 0.487319 0.086693 0.094428 0.101 Uiso 1 1 calc R U . . .
C35 C 0.1783(2) -0.09887(17) 0.08907(10) 0.0550(5) Uani 1 1 d . . . . .
H35A H 0.106777 -0.084875 0.106184 0.083 Uiso 1 1 calc R U . . .
H35B H 0.195005 -0.162769 0.106387 0.083 Uiso 1 1 calc R U . . .
H35C H 0.156579 -0.130256 0.043525 0.083 Uiso 1 1 calc R U . . .
C36 C 0.28870(10) 0.12799(11) 0.36250(5) 0.0182(2) Uani 1 1 d . . . . .
C37 C 0.24740(11) 0.18154(12) 0.41561(6) 0.0224(2) Uani 1 1 d . . . . .
C38 C 0.14200(12) 0.10168(13) 0.43765(6) 0.0277(3) Uani 1 1 d . . . . .
H38 H 0.113368 0.137395 0.473192 0.033 Uiso 1 1 calc R U . . .
C39 C 0.07894(12) -0.02787(13) 0.40873(7) 0.0304(3) Uani 1 1 d . . . . .
H39 H 0.006301 -0.080334 0.423648 0.036 Uiso 1 1 calc R U . . .
C40 C 0.12212(12) -0.08094(12) 0.35786(7) 0.0288(3) Uani 1 1 d . . . . .
H40 H 0.079711 -0.170632 0.338759 0.035 Uiso 1 1 calc R U . . .
C41 C 0.22673(11) -0.00553(12) 0.33396(6) 0.0222(2) Uani 1 1 d . . . . .
C42 C 0.27354(13) -0.06704(12) 0.27878(6) 0.0283(3) Uani 1 1 d . . . . .
H42 H 0.300629 -0.004769 0.252167 0.034 Uiso 1 1 calc R U . . .
C43 C 0.38990(18) -0.0893(2) 0.29914(9) 0.0521(5) Uani 1 1 d . . . . .
H43A H 0.457557 -0.007739 0.323573 0.078 Uiso 1 1 calc R U . . .
H43B H 0.420777 -0.123269 0.262224 0.078 Uiso 1 1 calc R U . . .
H43C H 0.366582 -0.151426 0.324782 0.078 Uiso 1 1 calc R U . . .
C44 C 0.17108(18) -0.19263(18) 0.23765(9) 0.0540(5) Uani 1 1 d . . . . .
H44A H 0.149343 -0.259326 0.260700 0.081 Uiso 1 1 calc R U . . .
H44B H 0.203663 -0.219929 0.199910 0.081 Uiso 1 1 calc R U . . .
H44C H 0.094471 -0.179249 0.225923 0.081 Uiso 1 1 calc R U . . .
C45 C 0.31343(14) 0.32347(13) 0.44970(6) 0.0311(3) Uani 1 1 d . . . . .
H45 H 0.377380 0.367713 0.424357 0.037 Uiso 1 1 calc R U . . .
C46 C 0.38542(15) 0.34275(17) 0.51383(7) 0.0426(4) Uani 1 1 d . . . . .
H46A H 0.325983 0.293543 0.538237 0.064 Uiso 1 1 calc R U . . .
H46B H 0.422537 0.434372 0.535684 0.064 Uiso 1 1 calc R U . . .
H46C H 0.453896 0.312691 0.508668 0.064 Uiso 1 1 calc R U . . .
C47 C 0.21939(18) 0.38723(15) 0.45698(8) 0.0426(4) Uani 1 1 d . . . . .
H47A H 0.169911 0.370592 0.416115 0.064 Uiso 1 1 calc R U . . .
H47B H 0.266803 0.480294 0.474173 0.064 Uiso 1 1 calc R U . . .
H47C H 0.161131 0.351713 0.485316 0.064 Uiso 1 1 calc R U . . .
C48 C 0.10429(13) 0.27277(16) 0.25475(8) 0.0382(3) Uani 1 1 d . . . . .
H48A H 0.061641 0.306433 0.227206 0.046 Uiso 1 1 calc R U . . .
H48B H 0.061164 0.265483 0.291933 0.046 Uiso 1 1 calc R U . . .
C49 C 0.09564(14) 0.14331(16) 0.22065(8) 0.0426(4) Uani 1 1 d . . . . .
H49A H 0.140244 0.151767 0.184487 0.064 Uiso 1 1 calc R U . . .
H49B H 0.005528 0.084139 0.206510 0.064 Uiso 1 1 calc R U . . .
H49C H 0.135481 0.109435 0.248693 0.064 Uiso 1 1 calc R U . . .
C50 C 0.26000(14) 0.48953(14) 0.30392(7) 0.0338(3) Uani 1 1 d . . . . .
H50A H 0.218115 0.490800 0.341609 0.041 Uiso 1 1 calc R U . . .
H50B H 0.222770 0.525621 0.275341 0.041 Uiso 1 1 calc R U . . .
C51 C 0.40129(16) 0.56941(15) 0.32195(8) 0.0404(3) Uani 1 1 d . . . . .
H51A H 0.437168 0.534944 0.351294 0.061 Uiso 1 1 calc R U . . .
H51B H 0.416584 0.658605 0.341756 0.061 Uiso 1 1 calc R U . . .
H51C H 0.442419 0.566865 0.284556 0.061 Uiso 1 1 calc R U . . .
C52 C 0.7527(2) 0.9797(2) 0.26361(10) 0.0652(6) Uani 1 1 d . . . . .
H52 H 0.758915 0.967917 0.304565 0.078 Uiso 1 1 calc R U . . .
C53 C 0.7341(3) 1.0854(2) 0.25423(14) 0.0789(8) Uani 1 1 d . . . . .
H53 H 0.727514 1.145385 0.288735 0.095 Uiso 1 1 calc R U . . .
C54 C 0.7250(2) 1.1042(2) 0.19581(14) 0.0752(7) Uani 1 1 d . . . . .
H54 H 0.711699 1.176618 0.189351 0.090 Uiso 1 1 calc R U . . .
C55 C 0.7352(2) 1.0179(2) 0.14696(11) 0.0636(6) Uani 1 1 d . . . . .
H55 H 0.729725 1.030370 0.106121 0.076 Uiso 1 1 calc R U . . .
C56 C 0.75323(16) 0.91334(16) 0.15619(8) 0.0443(4) Uani 1 1 d . . . . .
H56 H 0.759601 0.854143 0.121265 0.053 Uiso 1 1 calc R U . . .
C57 C 0.76249(17) 0.89078(16) 0.21405(9) 0.0449(4) Uani 1 1 d . . . . .
C58 C 0.7820(3) 0.7753(3) 0.22346(15) 0.0860(8) Uani 1 1 d . . . . .
H58A H 0.781862 0.721654 0.182947 0.129 Uiso 1 1 calc R U . . .
H58B H 0.712745 0.725171 0.243374 0.129 Uiso 1 1 calc R U . . .
H58C H 0.864284 0.803475 0.250193 0.129 Uiso 1 1 calc R U . . .
C15A C 0.7923(13) 0.1081(12) 0.4399(7) 0.037(3) Uiso 0.081(2) 1 d D U P A 2
H15D H 0.730637 0.051291 0.402547 0.055 Uiso 0.081(2) 1 calc R U P A 2
H15E H 0.810369 0.056077 0.465445 0.055 Uiso 0.081(2) 1 calc R U P A 2
H15F H 0.871759 0.161714 0.427420 0.055 Uiso 0.081(2) 1 calc R U P A 2
C16A C 0.8413(11) 0.3012(11) 0.5280(6) 0.035(3) Uiso 0.081(2) 1 d D U P A 2
H16D H 0.902852 0.360543 0.508152 0.053 Uiso 0.081(2) 1 calc R U P A 2
H16E H 0.885003 0.262536 0.551221 0.053 Uiso 0.081(2) 1 calc R U P A 2
H16F H 0.804069 0.348448 0.556813 0.053 Uiso 0.081(2) 1 calc R U P A 2
C17A C 0.6279(11) 0.1138(13) 0.5077(7) 0.039(4) Uiso 0.081(2) 1 d D U P A 2
H17D H 0.588387 0.167249 0.530346 0.059 Uiso 0.081(2) 1 calc R U P A 2
H17E H 0.662555 0.077932 0.536803 0.059 Uiso 0.081(2) 1 calc R U P A 2
H17F H 0.563465 0.043488 0.474987 0.059 Uiso 0.081(2) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
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
O2 Mg1 O1 123.93(4) . . ?
O2 Mg1 N1 109.35(4) . . ?
O2 Mg1 N2 109.09(4) . . ?
N1 Mg1 O1 80.99(4) . . ?
N1 Mg1 N2 141.42(4) . . ?
N2 Mg1 O1 80.46(4) . . ?
C1 O1 Mg1 113.24(6) . . ?
C13 O1 Mg1 113.80(6) . . ?
C13 O1 C1 114.10(8) . . ?
C48 O2 Mg1 117.58(8) . . ?
C50 O2 Mg1 128.18(8) . . ?
C50 O2 C48 113.99(10) . . ?
C2 N1 Mg1 112.87(7) . . ?
C2 N1 C24 118.58(9) . . ?
C24 N1 Mg1 128.22(7) . . ?
C12 N2 Mg1 113.48(7) . . ?
C12 N2 C36 118.00(9) . . ?
C36 N2 Mg1 128.44(7) . . ?
C2 C1 O1 114.49(9) . . ?
C6 C1 O1 119.10(10) . . ?
C6 C1 C2 126.36(10) . . ?
N1 C2 C1 117.88(10) . . ?
N1 C2 C3 127.53(10) . . ?
C1 C2 C3 114.56(10) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 C2 121.91(10) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 C5 119.78(10) . . ?
C3 C4 C20 121.26(10) . . ?
C5 C4 C20 118.96(10) . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.71(10) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 116.65(10) . . ?
C1 C6 C7 117.20(9) . . ?
C5 C6 C7 126.14(10) . . ?
C6 C7 C8 107.52(9) . . ?
C6 C7 C18 108.71(9) . . ?
C8 C7 C18 108.27(9) . . ?
C19 C7 C6 111.73(9) . . ?
C19 C7 C8 111.59(9) . . ?
C19 C7 C18 108.93(9) . . ?
C9 C8 C7 125.87(10) . . ?
C13 C8 C7 117.04(9) . . ?
C13 C8 C9 117.08(10) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.48(10) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 C11 119.63(10) . . ?
C9 C10 C14 121.38(10) . . ?
C11 C10 C14 118.96(10) . . ?
C10 C11 H11 118.9 . . ?
C10 C11 C12 122.10(10) . . ?
C12 C11 H11 118.9 . . ?
N2 C12 C11 128.09(10) . . ?
N2 C12 C13 117.33(10) . . ?
C11 C12 C13 114.53(10) . . ?
O1 C13 C12 114.34(9) . . ?
C8 C13 O1 119.49(9) . . ?
C8 C13 C12 126.09(10) . . ?
C10 C14 C16 109.86(11) . . ?
C10 C14 C15A 103.4(7) . . ?
C15 C14 C10 112.35(10) . . ?
C15 C14 C16 107.41(13) . . ?
C15 C14 C17 108.53(13) . . ?
C17 C14 C10 110.03(11) . . ?
C17 C14 C16 108.55(13) . . ?
C16A C14 C10 110.8(6) . . ?
C16A C14 C15A 108.7(6) . . ?
C17A C14 C10 113.9(7) . . ?
C17A C14 C15A 108.7(6) . . ?
C17A C14 C16A 110.9(6) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C7 C18 H18A 109.5 . . ?
C7 C18 H18B 109.5 . . ?
C7 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C7 C19 H19A 109.5 . . ?
C7 C19 H19B 109.5 . . ?
C7 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C4 112.46(10) . . ?
C21 C20 C22 107.59(12) . . ?
C21 C20 C23 107.50(12) . . ?
C22 C20 C4 109.04(11) . . ?
C23 C20 C4 110.02(10) . . ?
C23 C20 C22 110.19(14) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 N1 120.05(11) . . ?
C29 C24 N1 120.66(11) . . ?
C29 C24 C25 119.10(11) . . ?
C24 C25 C33 120.44(12) . . ?
C26 C25 C24 119.29(13) . . ?
C26 C25 C33 120.23(13) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 C25 121.33(14) . . ?
C27 C26 H26 119.3 . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.51(13) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 H28 119.3 . . ?
C27 C28 C29 121.38(14) . . ?
C29 C28 H28 119.3 . . ?
C24 C29 C30 122.24(11) . . ?
C28 C29 C24 119.35(13) . . ?
C28 C29 C30 118.40(12) . . ?
C29 C30 H30 107.9 . . ?
C29 C30 C31 111.37(13) . . ?
C29 C30 C32 111.45(13) . . ?
C31 C30 H30 107.9 . . ?
C31 C30 C32 110.19(14) . . ?
C32 C30 H30 107.9 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C25 C33 H33 107.6 . . ?
C25 C33 C34 110.07(14) . . ?
C25 C33 C35 113.79(14) . . ?
C34 C33 H33 107.6 . . ?
C34 C33 C35 109.86(15) . . ?
C35 C33 H33 107.6 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 N2 120.22(10) . . ?
C37 C36 C41 119.79(10) . . ?
C41 C36 N2 119.85(10) . . ?
C36 C37 C45 122.15(10) . . ?
C38 C37 C36 119.04(11) . . ?
C38 C37 C45 118.81(11) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 C37 121.25(12) . . ?
C39 C38 H38 119.4 . . ?
C38 C39 H39 120.2 . . ?
C38 C39 C40 119.59(11) . . ?
C40 C39 H39 120.2 . . ?
C39 C40 H40 119.3 . . ?
C39 C40 C41 121.44(12) . . ?
C41 C40 H40 119.3 . . ?
C36 C41 C42 120.94(10) . . ?
C40 C41 C36 118.83(11) . . ?
C40 C41 C42 120.23(11) . . ?
C41 C42 H42 107.1 . . ?
C41 C42 C44 113.88(12) . . ?
C43 C42 C41 111.93(12) . . ?
C43 C42 H42 107.1 . . ?
C43 C42 C44 109.40(14) . . ?
C44 C42 H42 107.1 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C37 C45 H45 107.9 . . ?
C37 C45 C46 111.30(12) . . ?
C37 C45 C47 112.06(12) . . ?
C46 C45 H45 107.9 . . ?
C47 C45 H45 107.9 . . ?
C47 C45 C46 109.60(12) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O2 C48 H48A 110.0 . . ?
O2 C48 H48B 110.0 . . ?
O2 C48 C49 108.30(11) . . ?
H48A C48 H48B 108.4 . . ?
C49 C48 H48A 110.0 . . ?
C49 C48 H48B 110.0 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O2 C50 H50A 109.8 . . ?
O2 C50 H50B 109.8 . . ?
O2 C50 C51 109.30(11) . . ?
H50A C50 H50B 108.3 . . ?
C51 C50 H50A 109.8 . . ?
C51 C50 H50B 109.8 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 H52 119.6 . . ?
C53 C52 C57 120.9(2) . . ?
C57 C52 H52 119.6 . . ?
C52 C53 H53 119.7 . . ?
C54 C53 C52 120.5(2) . . ?
C54 C53 H53 119.7 . . ?
C53 C54 H54 120.5 . . ?
C55 C54 C53 119.0(2) . . ?
C55 C54 H54 120.5 . . ?
C54 C55 H55 119.8 . . ?
C54 C55 C56 120.5(2) . . ?
C56 C55 H55 119.8 . . ?
C55 C56 H56 118.8 . . ?
C55 C56 C57 122.31(19) . . ?
C57 C56 H56 118.8 . . ?
C52 C57 C58 121.5(2) . . ?
C56 C57 C52 116.82(17) . . ?
C56 C57 C58 121.7(2) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C14 C15A H15D 109.5 . . ?
C14 C15A H15E 109.5 . . ?
C14 C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C14 C16A H16D 109.5 . . ?
C14 C16A H16E 109.5 . . ?
C14 C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C14 C17A H17D 109.5 . . ?
C14 C17A H17E 109.5 . . ?
C14 C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 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 O1 2.0307(9) . ?
Mg1 O2 2.0160(9) . ?
Mg1 N1 2.0238(10) . ?
Mg1 N2 2.0281(10) . ?
O1 C1 1.4103(12) . ?
O1 C13 1.4060(13) . ?
O2 C48 1.4451(17) . ?
O2 C50 1.4432(17) . ?
N1 C2 1.3814(14) . ?
N1 C24 1.4209(15) . ?
N2 C12 1.3780(14) . ?
N2 C36 1.4240(13) . ?
C1 C2 1.4013(16) . ?
C1 C6 1.3759(15) . ?
C2 C3 1.4128(15) . ?
C3 H3 0.9500 . ?
C3 C4 1.3962(16) . ?
C4 C5 1.4009(16) . ?
C4 C20 1.5403(15) . ?
C5 H5 0.9500 . ?
C5 C6 1.4021(15) . ?
C6 C7 1.5328(15) . ?
C7 C8 1.5344(14) . ?
C7 C18 1.5434(16) . ?
C7 C19 1.5262(15) . ?
C8 C9 1.4023(15) . ?
C8 C13 1.3715(15) . ?
C9 H9 0.9500 . ?
C9 C10 1.4001(15) . ?
C10 C11 1.4029(16) . ?
C10 C14 1.5358(16) . ?
C11 H11 0.9500 . ?
C11 C12 1.4042(16) . ?
C12 C13 1.4083(15) . ?
C14 C15 1.5283(19) . ?
C14 C16 1.540(2) . ?
C14 C17 1.529(2) . ?
C14 C15A 1.551(7) . ?
C14 C16A 1.521(7) . ?
C14 C17A 1.520(7) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.5224(18) . ?
C20 C22 1.5320(19) . ?
C20 C23 1.531(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.4165(18) . ?
C24 C29 1.4114(18) . ?
C25 C26 1.3937(19) . ?
C25 C33 1.517(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.380(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.379(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.3942(18) . ?
C29 C30 1.5203(19) . ?
C30 H30 1.0000 . ?
C30 C31 1.530(2) . ?
C30 C32 1.533(2) . ?
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 H33 1.0000 . ?
C33 C34 1.521(3) . ?
C33 C35 1.528(2) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.4107(17) . ?
C36 C41 1.4140(16) . ?
C37 C38 1.4001(16) . ?
C37 C45 1.5207(17) . ?
C38 H38 0.9500 . ?
C38 C39 1.379(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.383(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.3969(17) . ?
C41 C42 1.5199(18) . ?
C42 H42 1.0000 . ?
C42 C43 1.517(2) . ?
C42 C44 1.527(2) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45 1.0000 . ?
C45 C46 1.529(2) . ?
C45 C47 1.528(2) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.500(2) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.500(2) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52 0.9500 . ?
C52 C53 1.382(4) . ?
C52 C57 1.386(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.364(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.359(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.365(3) . ?
C56 H56 0.9500 . ?
C56 C57 1.370(2) . ?
C57 C58 1.500(3) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 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
Mg1 O1 C1 C2 6.33(11) . . . . ?
Mg1 O1 C1 C6 -171.43(8) . . . . ?
Mg1 O1 C13 C8 170.22(8) . . . . ?
Mg1 O1 C13 C12 -6.90(11) . . . . ?
Mg1 O2 C48 C49 -8.57(16) . . . . ?
Mg1 O2 C50 C51 5.24(16) . . . . ?
Mg1 N1 C2 C1 -3.97(13) . . . . ?
Mg1 N1 C2 C3 173.93(9) . . . . ?
Mg1 N1 C24 C25 -76.55(14) . . . . ?
Mg1 N1 C24 C29 98.41(12) . . . . ?
Mg1 N2 C12 C11 -173.14(10) . . . . ?
Mg1 N2 C12 C13 4.04(13) . . . . ?
Mg1 N2 C36 C37 -96.31(12) . . . . ?
Mg1 N2 C36 C41 79.43(13) . . . . ?
O1 C1 C2 N1 -1.58(14) . . . . ?
O1 C1 C2 C3 -179.75(9) . . . . ?
O1 C1 C6 C5 179.16(9) . . . . ?
O1 C1 C6 C7 -1.16(15) . . . . ?
N1 C2 C3 C4 -176.52(11) . . . . ?
N1 C24 C25 C26 173.24(12) . . . . ?
N1 C24 C25 C33 -9.22(18) . . . . ?
N1 C24 C29 C28 -173.74(11) . . . . ?
N1 C24 C29 C30 5.37(18) . . . . ?
N2 C12 C13 O1 1.89(14) . . . . ?
N2 C12 C13 C8 -175.00(10) . . . . ?
N2 C36 C37 C38 173.27(11) . . . . ?
N2 C36 C37 C45 -6.57(18) . . . . ?
N2 C36 C41 C40 -173.35(11) . . . . ?
N2 C36 C41 C42 7.45(17) . . . . ?
C1 O1 C13 C8 38.16(13) . . . . ?
C1 O1 C13 C12 -138.95(9) . . . . ?
C1 C2 C3 C4 1.44(16) . . . . ?
C1 C6 C7 C8 38.68(13) . . . . ?
C1 C6 C7 C18 -78.32(12) . . . . ?
C1 C6 C7 C19 161.44(10) . . . . ?
C2 N1 C24 C25 110.60(13) . . . . ?
C2 N1 C24 C29 -74.45(14) . . . . ?
C2 C1 C6 C5 1.69(17) . . . . ?
C2 C1 C6 C7 -178.63(10) . . . . ?
C2 C3 C4 C5 -0.38(17) . . . . ?
C2 C3 C4 C20 179.02(11) . . . . ?
C3 C4 C5 C6 -0.19(17) . . . . ?
C3 C4 C20 C21 -5.69(17) . . . . ?
C3 C4 C20 C22 113.55(14) . . . . ?
C3 C4 C20 C23 -125.49(14) . . . . ?
C4 C5 C6 C1 -0.40(16) . . . . ?
C4 C5 C6 C7 179.96(10) . . . . ?
C5 C4 C20 C21 173.70(11) . . . . ?
C5 C4 C20 C22 -67.05(15) . . . . ?
C5 C4 C20 C23 53.90(16) . . . . ?
C5 C6 C7 C8 -141.67(11) . . . . ?
C5 C6 C7 C18 101.33(12) . . . . ?
C5 C6 C7 C19 -18.91(15) . . . . ?
C6 C1 C2 N1 175.99(10) . . . . ?
C6 C1 C2 C3 -2.18(16) . . . . ?
C6 C7 C8 C9 140.84(11) . . . . ?
C6 C7 C8 C13 -39.66(13) . . . . ?
C7 C8 C9 C10 178.99(10) . . . . ?
C7 C8 C13 O1 3.00(15) . . . . ?
C7 C8 C13 C12 179.74(10) . . . . ?
C8 C9 C10 C11 -0.29(17) . . . . ?
C8 C9 C10 C14 177.72(11) . . . . ?
C9 C8 C13 O1 -177.46(9) . . . . ?
C9 C8 C13 C12 -0.72(17) . . . . ?
C9 C10 C11 C12 2.33(18) . . . . ?
C9 C10 C14 C15 -0.78(18) . . . . ?
C9 C10 C14 C16 118.73(14) . . . . ?
C9 C10 C14 C17 -121.82(14) . . . . ?
C9 C10 C14 C15A -69.8(6) . . . . ?
C9 C10 C14 C16A 46.5(6) . . . . ?
C9 C10 C14 C17A 172.4(6) . . . . ?
C10 C11 C12 N2 173.95(11) . . . . ?
C10 C11 C12 C13 -3.30(16) . . . . ?
C11 C10 C14 C15 177.24(13) . . . . ?
C11 C10 C14 C16 -63.25(15) . . . . ?
C11 C10 C14 C17 56.21(16) . . . . ?
C11 C10 C14 C15A 108.2(6) . . . . ?
C11 C10 C14 C16A -135.4(6) . . . . ?
C11 C10 C14 C17A -9.6(6) . . . . ?
C11 C12 C13 O1 179.45(9) . . . . ?
C11 C12 C13 C8 2.56(17) . . . . ?
C12 N2 C36 C37 80.11(14) . . . . ?
C12 N2 C36 C41 -104.15(13) . . . . ?
C13 O1 C1 C2 138.66(10) . . . . ?
C13 O1 C1 C6 -39.11(13) . . . . ?
C13 C8 C9 C10 -0.51(16) . . . . ?
C14 C10 C11 C12 -175.72(11) . . . . ?
C18 C7 C8 C9 -101.87(13) . . . . ?
C18 C7 C8 C13 77.63(12) . . . . ?
C19 C7 C8 C9 18.00(16) . . . . ?
C19 C7 C8 C13 -162.51(10) . . . . ?
C20 C4 C5 C6 -179.60(10) . . . . ?
C24 N1 C2 C1 169.94(10) . . . . ?
C24 N1 C2 C3 -12.16(17) . . . . ?
C24 C25 C26 C27 0.8(2) . . . . ?
C24 C25 C33 C34 -85.27(17) . . . . ?
C24 C25 C33 C35 150.93(14) . . . . ?
C24 C29 C30 C31 -120.22(14) . . . . ?
C24 C29 C30 C32 116.28(14) . . . . ?
C25 C24 C29 C28 1.26(18) . . . . ?
C25 C24 C29 C30 -179.63(12) . . . . ?
C25 C26 C27 C28 0.7(2) . . . . ?
C26 C25 C33 C34 92.26(18) . . . . ?
C26 C25 C33 C35 -31.5(2) . . . . ?
C26 C27 C28 C29 -1.2(2) . . . . ?
C27 C28 C29 C24 0.3(2) . . . . ?
C27 C28 C29 C30 -178.88(14) . . . . ?
C28 C29 C30 C31 58.90(17) . . . . ?
C28 C29 C30 C32 -64.60(17) . . . . ?
C29 C24 C25 C26 -1.79(19) . . . . ?
C29 C24 C25 C33 175.75(13) . . . . ?
C33 C25 C26 C27 -176.71(15) . . . . ?
C36 N2 C12 C11 9.92(17) . . . . ?
C36 N2 C12 C13 -172.90(10) . . . . ?
C36 C37 C38 C39 0.5(2) . . . . ?
C36 C37 C45 C46 -110.28(13) . . . . ?
C36 C37 C45 C47 126.59(13) . . . . ?
C36 C41 C42 C43 78.95(16) . . . . ?
C36 C41 C42 C44 -156.30(14) . . . . ?
C37 C36 C41 C40 2.40(17) . . . . ?
C37 C36 C41 C42 -176.79(11) . . . . ?
C37 C38 C39 C40 1.5(2) . . . . ?
C38 C37 C45 C46 69.88(16) . . . . ?
C38 C37 C45 C47 -53.25(16) . . . . ?
C38 C39 C40 C41 -1.6(2) . . . . ?
C39 C40 C41 C36 -0.4(2) . . . . ?
C39 C40 C41 C42 178.83(12) . . . . ?
C40 C41 C42 C43 -100.23(16) . . . . ?
C40 C41 C42 C44 24.52(19) . . . . ?
C41 C36 C37 C38 -2.47(18) . . . . ?
C41 C36 C37 C45 177.69(12) . . . . ?
C45 C37 C38 C39 -179.66(13) . . . . ?
C48 O2 C50 C51 179.27(12) . . . . ?
C50 O2 C48 C49 176.72(12) . . . . ?
C52 C53 C54 C55 -0.3(4) . . . . ?
C53 C52 C57 C56 0.2(3) . . . . ?
C53 C52 C57 C58 -179.7(2) . . . . ?
C53 C54 C55 C56 0.5(4) . . . . ?
C54 C55 C56 C57 -0.3(3) . . . . ?
C55 C56 C57 C52 0.0(3) . . . . ?
C55 C56 C57 C58 179.9(2) . . . . ?
C57 C52 C53 C54 0.0(4) . . . . ?
