#------------------------------------------------------------------------------
#$Date: 2020-10-06 08:11:34 +0200 (mar 06 de oct de 2020) $
#$Revision: 257244 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/70/7127089.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_7127089
loop_
_publ_author_name
'Rösch, Bastian'
'Gentner, Thomas Xaver'
'Eyselein, Jonathan'
'Friedrich, Alexander'
'Langer, Jens'
'Harder, Sjoerd'
_publ_section_title
;
 Mg-Mg bond polarization induced by a superbulky β-diketiminate ligand.
;
_journal_issue                   77
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11402
_journal_page_last               11405
_journal_paper_doi               10.1039/d0cc05200k
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C86 H138 Mg2 N4'
_chemical_formula_sum            'C86 H138 Mg2 N4'
_chemical_formula_weight         1276.62
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2020-07-30
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.16 svn.r6f6c53a7 for OlexSys, GUI svn.r6139)
;
_audit_update_record
;
2020-07-30 deposited with the CCDC.	2020-08-18 downloaded from the CCDC.
;
_cell_angle_alpha                91.446(3)
_cell_angle_beta                 95.022(3)
_cell_angle_gamma                97.171(3)
_cell_formula_units_Z            2
_cell_length_a                   11.0072(4)
_cell_length_b                   16.9342(8)
_cell_length_c                   21.7042(7)
_cell_measurement_reflns_used    7965
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      72.5480
_cell_measurement_theta_min      4.0270
_cell_volume                     3995.9(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -17.00   1.00   10.00    --  -41.19 -38.00 -90.00   98
  2  ω    -87.00  -8.00   1.00   10.00    --  -41.19 125.00  60.00   79
  3  ω    -87.00  -9.00   1.00   10.00    --  -41.19 125.00 150.00   78
  4  ω   -110.00 -26.00   1.00   10.00    --  -41.19 -38.00   0.00   84
  5  ω     32.00 118.00   1.00   40.00    --  104.37 -45.00-150.00   86
  6  ω    103.00 178.00   1.00   40.00    --  104.37  77.00 150.00   75
  7  ω     44.00 152.00   1.00   40.00    --  104.37 -15.00 -30.00  108
  8  ω    106.00 162.00   1.00   40.00    --  104.37  77.00 -60.00   56
  9  ω    106.00 169.00   1.00   40.00    --  104.37  77.00   0.00   63
 10  ω     38.00 106.00   1.00   40.00    --  104.37 -94.00  60.00   68
 11  ω     34.00 121.00   1.00   40.00    --  104.37 -61.00  60.00   87
 12  ω     37.00 112.00   1.00   40.00    --  104.37-125.00-120.00   75
 13  ω     37.00 112.00   1.00   40.00    --  104.37-125.00  30.00   75
 14  ω     55.00 107.00   1.00   40.00    --  104.37 -98.00-117.25   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0659750000
_diffrn_orient_matrix_UB_12      0.0832026000
_diffrn_orient_matrix_UB_13      -0.0117886000
_diffrn_orient_matrix_UB_21      0.1183828000
_diffrn_orient_matrix_UB_22      -0.0210707000
_diffrn_orient_matrix_UB_23      0.0355074000
_diffrn_orient_matrix_UB_31      0.0412241000
_diffrn_orient_matrix_UB_32      -0.0324304000
_diffrn_orient_matrix_UB_33      -0.0606968000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_av_unetI/netI     0.0921
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            26690
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.747
_diffrn_reflns_theta_min         4.065
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.587
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.828
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.061
_exptl_crystal_description       plate
_exptl_crystal_F_000             1412
_exptl_crystal_size_max          0.164
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.043
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     926
_refine_ls_number_reflns         15298
_refine_ls_number_restraints     213
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0845
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1447P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2180
_refine_ls_wR_factor_ref         0.2475
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10756
_reflns_number_total             15298
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc05200k2.cif
_cod_data_source_block           hasj190725a
_cod_depositor_comments
'Adding full bibliography for 7127086--7127091.cif.'
_cod_database_code               7127089
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         C86H140Mg2N4
_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   0.975
_shelx_estimated_absorpt_t_min   0.910
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     42.60
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C34-C35 \\sim C35A-C34A \\sim C34-C37 \\sim C34A-C37 \\sim C19-C18 \\sim
C18A-C19 \\sim C21-C18 ~
 C18A-C21A
 with sigma of 0.02
 C35A-C36A \\sim C36-C35 \\sim C38-C37 \\sim C22-C21 \\sim C21A-C22A \\sim
C19-C20
 with sigma of 0.02
 C27A-C26 \\sim C27-C26
 with sigma of 0.02
 C18-C13 \\sim C18A-C13
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C35 \\sim C36 \\sim C34A \\sim C35A \\sim C36A: within 4A with sigma of 0.02
and sigma for terminal atoms of 0.04 within 4A
C13 \\sim C19 \\sim C18 \\sim C21 \\sim C18A \\sim C21A: within 4A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 4A
4. Rigid body (RIGU) restrains
 C13, C19, C18A, C21A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(H37c)=Sof(H37d)=Sof(C34A)=Sof(H34A)=Sof(C35A)=Sof(H35c)=Sof(H35d)=
 Sof(C36A)=Sof(H36d)=Sof(H36e)=Sof(H36f)=1-FVAR(1)
 Sof(H37a)=Sof(H37b)=Sof(C34)=Sof(H34)=Sof(C35)=Sof(H35a)=Sof(H35b)=Sof(C36)=
 Sof(H36a)=Sof(H36b)=Sof(H36c)=FVAR(1)
 Sof(H19c)=Sof(H19d)=Sof(C18A)=Sof(H18A)=Sof(C21A)=Sof(H21c)=Sof(H21d)=
 Sof(C22A)=Sof(H22d)=Sof(H22e)=Sof(H22f)=1-FVAR(2)
 Sof(H19a)=Sof(H19b)=Sof(C18)=Sof(H18)=Sof(C21)=Sof(H21a)=Sof(H21b)=Sof(C22)=
 Sof(H22a)=Sof(H22b)=Sof(H22c)=FVAR(2)
 Sof(H26c)=Sof(H26d)=Sof(C27A)=Sof(H27d)=Sof(H27e)=Sof(H27f)=1-FVAR(3)
 Sof(H26a)=Sof(H26b)=Sof(C27)=Sof(H27a)=Sof(H27b)=Sof(H27c)=FVAR(3)
6.a Ternary CH refined with riding coordinates:
 C23(H23), C39(H39), C61(H61), C66(H66), C77(H77), C82(H82), C18(H18),
 C34(H34), C18A(H18A), C34A(H34A)
6.b Secondary CH2 refined with riding coordinates:
 C19(H19a,H19b), C19(H19c,H19d), C24(H24a,H24b), C26(H26a,H26b), C26(H26c,
 H26d), C37(H37c,H37d), C37(H37a,H37b), C40(H40a,H40b), C42(H42a,H42b),
 C62(H62a,H62b), C64(H64a,H64b), C67(H67a,H67b), C69(H69a,H69b), C78(H78a,H78b),
  C80(H80a,H80b), C83(H83a,H83b), C85(H85a,H85b), C21(H21a,H21b), C35(H35a,
 H35b), C21A(H21c,H21d), C35A(H35c,H35d)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C14(H14), C15(H15), C16(H16), C30(H30), C31(H31), C32(H32), C45(H45),
 C57(H57), C58(H58), C59(H59), C73(H73), C74(H74), C75(H75)
6.d Idealised Me refined as rotating group:
 C5(H5a,H5b,H5c), C6(H6a,H6b,H6c), C7(H7a,H7b,H7c), C9(H9a,H9b,H9c), C10(H10a,
 H10b,H10c), C11(H11a,H11b,H11c), C20(H20a,H20b,H20c), C25(H25a,H25b,H25c),
 C38(H38a,H38b,H38c), C41(H41a,H41b,H41c), C43(H43a,H43b,H43c), C48(H48a,H48b,
 H48c), C49(H49a,H49b,H49c), C50(H50a,H50b,H50c), C52(H52a,H52b,H52c), C53(H53a,
 H53b,H53c), C54(H54a,H54b,H54c), C63(H63a,H63b,H63c), C65(H65a,H65b,H65c),
 C68(H68a,H68b,H68c), C70(H70a,H70b,H70c), C79(H79a,H79b,H79c), C81(H81a,H81b,
 H81c), C84(H84a,H84b,H84c), C86(H86a,H86b,H86c), C22(H22a,H22b,H22c), C27(H27a,
 H27b,H27c), C36(H36a,H36b,H36c), C22A(H22d,H22e,H22f), C27A(H27d,H27e,H27f),
 C36A(H36d,H36e,H36f)
;
_olex2_date_sample_data_collection 2019-07-25
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.309
_oxdiff_exptl_absorpt_empirical_full_min 0.437
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 0.56495(8) 0.76417(5) 0.28129(4) 0.0274(2) Uani 1 1 d . . . . .
Mg2 Mg 0.41021(9) 0.61462(5) 0.27034(4) 0.0300(2) Uani 1 1 d . . . . .
N1 N 0.6551(2) 0.81122(13) 0.20864(10) 0.0242(4) Uani 1 1 d . . . . .
N2 N 0.6382(2) 0.85552(13) 0.34357(10) 0.0273(5) Uani 1 1 d . . . . .
N3 N 0.3240(2) 0.50185(13) 0.27130(10) 0.0260(5) Uani 1 1 d . . . . .
N4 N 0.1111(2) 0.29335(13) 0.16057(10) 0.0259(5) Uani 1 1 d . . . . .
C1 C 0.7294(2) 0.87870(16) 0.21251(12) 0.0271(5) Uani 1 1 d . . . . .
C2 C 0.7530(3) 0.92560(17) 0.26812(13) 0.0303(6) Uani 1 1 d . . . . .
H2 H 0.809324 0.972238 0.264636 0.036 Uiso 1 1 calc R U . . .
C3 C 0.7114(3) 0.91839(15) 0.32769(12) 0.0271(5) Uani 1 1 d . . . . .
C4 C 0.7980(3) 0.91789(17) 0.15869(13) 0.0319(6) Uani 1 1 d . . . . .
C5 C 0.7763(3) 0.87255(18) 0.09553(13) 0.0349(6) Uani 1 1 d . . . . .
H5A H 0.802425 0.819565 0.099748 0.052 Uiso 1 1 calc R U . . .
H5B H 0.823923 0.902080 0.065519 0.052 Uiso 1 1 calc R U . . .
H5C H 0.688628 0.867140 0.081128 0.052 Uiso 1 1 calc R U . . .
C6 C 0.7552(3) 1.00018(19) 0.14817(14) 0.0399(7) Uani 1 1 d . . . . .
H6A H 0.665712 0.993836 0.138908 0.060 Uiso 1 1 calc R U . . .
H6B H 0.794578 1.024723 0.113330 0.060 Uiso 1 1 calc R U . . .
H6C H 0.778182 1.034277 0.185569 0.060 Uiso 1 1 calc R U . . .
C7 C 0.9377(3) 0.9289(2) 0.17658(14) 0.0384(7) Uani 1 1 d . . . . .
H7A H 0.956273 0.960819 0.215313 0.058 Uiso 1 1 calc R U . . .
H7B H 0.979936 0.956178 0.143680 0.058 Uiso 1 1 calc R U . . .
H7C H 0.965902 0.876650 0.182120 0.058 Uiso 1 1 calc R U . . .
C8 C 0.7616(3) 0.99427(17) 0.37027(13) 0.0343(6) Uani 1 1 d . . . . .
C9 C 0.9024(3) 1.0019(2) 0.37832(15) 0.0421(8) Uani 1 1 d . . . . .
H9A H 0.928135 0.953023 0.395516 0.063 Uiso 1 1 calc R U . . .
H9B H 0.934182 1.047282 0.406553 0.063 Uiso 1 1 calc R U . . .
H9C H 0.934790 1.010257 0.338025 0.063 Uiso 1 1 calc R U . . .
C10 C 0.7208(4) 1.06884(19) 0.33896(16) 0.0448(8) Uani 1 1 d . . . . .
H10A H 0.757727 1.075647 0.299656 0.067 Uiso 1 1 calc R U . . .
H10B H 0.747811 1.115923 0.366225 0.067 Uiso 1 1 calc R U . . .
H10C H 0.630988 1.062236 0.331162 0.067 Uiso 1 1 calc R U . . .
C11 C 0.7172(3) 0.99771(19) 0.43546(14) 0.0410(8) Uani 1 1 d . . . . .
H11A H 0.627480 0.995683 0.432104 0.062 Uiso 1 1 calc R U . . .
H11B H 0.754700 1.047385 0.457235 0.062 Uiso 1 1 calc R U . . .
H11C H 0.741142 0.952260 0.458569 0.062 Uiso 1 1 calc R U . . .
C12 C 0.6213(2) 0.75610(16) 0.15645(12) 0.0263(5) Uani 1 1 d . . . . .
C13 C 0.5118(3) 0.76032(18) 0.11910(12) 0.0310(6) Uani 1 1 d D U . . .
C14 C 0.4661(3) 0.69616(18) 0.07866(13) 0.0334(6) Uani 1 1 d . . . . .
H14 H 0.392310 0.698309 0.052927 0.040 Uiso 1 1 calc R U . . .
C15 C 0.5263(3) 0.62945(18) 0.07530(13) 0.0363(7) Uani 1 1 d . . . . .
H15 H 0.490820 0.584634 0.049756 0.044 Uiso 1 1 calc R U . . .
C16 C 0.6382(3) 0.62825(17) 0.10925(13) 0.0343(6) Uani 1 1 d . . . . .
H16 H 0.681024 0.583357 0.105023 0.041 Uiso 1 1 calc R U . . .
C17 C 0.6899(3) 0.69162(16) 0.14974(12) 0.0293(6) Uani 1 1 d . . . . .
C19 C 0.4208(3) 0.8618(2) 0.05286(14) 0.0385(6) Uani 1 1 d D U . . .
H19A H 0.353472 0.821976 0.033894 0.046 Uiso 0.778(7) 1 calc R U P A 1
H19B H 0.492617 0.859699 0.028700 0.046 Uiso 0.778(7) 1 calc R U P A 1
H19C H 0.502468 0.863824 0.036741 0.046 Uiso 0.222(7) 1 calc R U P A 2
H19D H 0.362634 0.824520 0.025216 0.046 Uiso 0.222(7) 1 calc R U P A 2
C20 C 0.3801(3) 0.9441(2) 0.04832(15) 0.0417(7) Uani 1 1 d D . . . .
H20A H 0.373415 0.958848 0.004893 0.063 Uiso 1 1 calc R U . . .
H20B H 0.440725 0.982922 0.072314 0.063 Uiso 1 1 calc R U . . .
H20C H 0.299981 0.943705 0.064837 0.063 Uiso 1 1 calc R U . . .
C23 C 0.8170(3) 0.69425(17) 0.18333(13) 0.0315(6) Uani 1 1 d . . . . .
H23 H 0.854371 0.751289 0.186834 0.038 Uiso 1 1 calc R U . . .
C24 C 0.9037(3) 0.6476(2) 0.14817(15) 0.0425(7) Uani 1 1 d . . . . .
H24A H 0.984220 0.651497 0.173020 0.051 Uiso 1 1 calc R U . . .
H24B H 0.868932 0.590718 0.144797 0.051 Uiso 1 1 calc R U . . .
C25 C 0.9249(4) 0.6761(3) 0.08368(17) 0.0538(9) Uani 1 1 d . . . . .
H25A H 0.846151 0.671340 0.058214 0.081 Uiso 1 1 calc R U . . .
H25B H 0.980128 0.643341 0.064799 0.081 Uiso 1 1 calc R U . . .
H25C H 0.962174 0.731854 0.086443 0.081 Uiso 1 1 calc R U . . .
C26 C 0.8129(3) 0.66407(19) 0.24941(14) 0.0362(6) Uani 1 1 d D . . . .
H26A H 0.736200 0.676298 0.266137 0.043 Uiso 0.52(4) 1 calc R U P B 1
H26B H 0.812079 0.605524 0.248361 0.043 Uiso 0.52(4) 1 calc R U P B 1
H26C H 0.758344 0.695157 0.271345 0.043 Uiso 0.48(4) 1 calc R U P B 2
H26D H 0.774095 0.607949 0.246537 0.043 Uiso 0.48(4) 1 calc R U P B 2
C28 C 0.5932(3) 0.84191(15) 0.40341(12) 0.0271(6) Uani 1 1 d . . . . .
C29 C 0.4791(3) 0.86678(16) 0.41562(12) 0.0294(6) Uani 1 1 d . . . . .
C30 C 0.4329(3) 0.84597(17) 0.47183(13) 0.0320(6) Uani 1 1 d . . . . .
H30 H 0.356084 0.861609 0.480603 0.038 Uiso 1 1 calc R U . . .
C31 C 0.4951(3) 0.80339(18) 0.51513(13) 0.0354(7) Uani 1 1 d . . . . .
H31 H 0.461701 0.790357 0.553026 0.042 Uiso 1 1 calc R U . . .
C32 C 0.6064(3) 0.78013(18) 0.50248(13) 0.0346(6) Uani 1 1 d . . . . .
H32 H 0.649374 0.751091 0.532213 0.042 Uiso 1 1 calc R U . . .
C33 C 0.6573(3) 0.79821(16) 0.44715(13) 0.0295(6) Uani 1 1 d . . . . .
C37 C 0.3537(3) 0.9819(2) 0.40619(14) 0.0399(7) Uani 1 1 d D . . . .
H37C H 0.274883 0.953392 0.417180 0.048 Uiso 0.482(9) 1 calc R U P C 2
H37D H 0.401681 1.002708 0.445200 0.048 Uiso 0.482(9) 1 calc R U P C 2
H37A H 0.279383 0.962436 0.426709 0.048 Uiso 0.518(9) 1 calc R U P C 1
H37B H 0.419884 1.000738 0.439036 0.048 Uiso 0.518(9) 1 calc R U P C 1
C38 C 0.3264(4) 1.0519(2) 0.36731(16) 0.0475(8) Uani 1 1 d D . . . .
H38A H 0.265673 1.033211 0.332613 0.071 Uiso 1 1 calc R U . . .
H38B H 0.402215 1.076319 0.351335 0.071 Uiso 1 1 calc R U . . .
H38C H 0.293530 1.091279 0.392872 0.071 Uiso 1 1 calc R U . . .
C39 C 0.7817(3) 0.77065(19) 0.43772(14) 0.0364(7) Uani 1 1 d . . . . .
H39 H 0.800511 0.781242 0.394222 0.044 Uiso 1 1 calc R U . . .
C40 C 0.7813(3) 0.6810(2) 0.44796(14) 0.0397(7) Uani 1 1 d . . . . .
H40A H 0.862761 0.666182 0.439723 0.048 Uiso 1 1 calc R U . . .
H40B H 0.770248 0.671091 0.492005 0.048 Uiso 1 1 calc R U . . .
C41 C 0.6839(3) 0.6274(2) 0.40855(14) 0.0402(7) Uani 1 1 d . . . . .
H41A H 0.692767 0.637221 0.364764 0.060 Uiso 1 1 calc R U . . .
H41B H 0.602451 0.638502 0.418591 0.060 Uiso 1 1 calc R U . . .
H41C H 0.692987 0.571700 0.416620 0.060 Uiso 1 1 calc R U . . .
C42 C 0.8845(3) 0.8178(2) 0.48217(18) 0.0483(8) Uani 1 1 d . . . . .
H42A H 0.877285 0.875358 0.479554 0.058 Uiso 1 1 calc R U . . .
H42B H 0.872035 0.802535 0.525102 0.058 Uiso 1 1 calc R U . . .
C43 C 1.0135(4) 0.8042(3) 0.4686(3) 0.0843(18) Uani 1 1 d . . . . .
H43A H 1.023308 0.812679 0.424691 0.126 Uiso 1 1 calc R U . . .
H43B H 1.026503 0.749490 0.478221 0.126 Uiso 1 1 calc R U . . .
H43C H 1.073763 0.841614 0.494017 0.126 Uiso 1 1 calc R U . . .
C44 C 0.2479(2) 0.45127(16) 0.23068(12) 0.0252(5) Uani 1 1 d . . . . .
C45 C 0.1991(2) 0.37724(16) 0.24871(11) 0.0262(5) Uani 1 1 d . . . . .
H45 H 0.217047 0.371395 0.291846 0.031 Uiso 1 1 calc R U . . .
C46 C 0.1274(2) 0.30536(15) 0.21953(12) 0.0247(5) Uani 1 1 d . . . . .
C47 C 0.2175(3) 0.48600(17) 0.16736(12) 0.0292(6) Uani 1 1 d . . . . .
C48 C 0.2631(3) 0.57469(18) 0.16488(13) 0.0346(6) Uani 1 1 d . . . . .
H48A H 0.353049 0.583030 0.171928 0.052 Uiso 1 1 calc R U . . .
H48B H 0.228003 0.604072 0.196991 0.052 Uiso 1 1 calc R U . . .
H48C H 0.237624 0.593895 0.124141 0.052 Uiso 1 1 calc R U . . .
C49 C 0.2796(3) 0.44233(18) 0.11793(13) 0.0354(7) Uani 1 1 d . . . . .
H49A H 0.368861 0.449793 0.128251 0.053 Uiso 1 1 calc R U . . .
H49B H 0.260370 0.464082 0.077319 0.053 Uiso 1 1 calc R U . . .
H49C H 0.249032 0.385379 0.116802 0.053 Uiso 1 1 calc R U . . .
C50 C 0.0785(3) 0.47727(18) 0.15196(14) 0.0346(6) Uani 1 1 d . . . . .
H50A H 0.044943 0.420863 0.151848 0.052 Uiso 1 1 calc R U . . .
H50B H 0.059757 0.498289 0.111031 0.052 Uiso 1 1 calc R U . . .
H50C H 0.041388 0.507055 0.183104 0.052 Uiso 1 1 calc R U . . .
C51 C 0.0762(3) 0.24734(16) 0.26907(12) 0.0279(6) Uani 1 1 d . . . . .
C52 C -0.0001(3) 0.17057(16) 0.24233(13) 0.0299(6) Uani 1 1 d . . . . .
H52A H -0.067894 0.183727 0.213686 0.045 Uiso 1 1 calc R U . . .
H52B H -0.033438 0.139761 0.276037 0.045 Uiso 1 1 calc R U . . .
H52C H 0.052116 0.138998 0.220141 0.045 Uiso 1 1 calc R U . . .
C53 C 0.1817(3) 0.22332(19) 0.31310(14) 0.0379(7) Uani 1 1 d . . . . .
H53A H 0.241795 0.201647 0.288857 0.057 Uiso 1 1 calc R U . . .
H53B H 0.148642 0.182814 0.340765 0.057 Uiso 1 1 calc R U . . .
H53C H 0.221893 0.270202 0.337689 0.057 Uiso 1 1 calc R U . . .
C54 C -0.0103(3) 0.29155(18) 0.30600(14) 0.0379(7) Uani 1 1 d . . . . .
H54A H 0.035318 0.340723 0.325172 0.057 Uiso 1 1 calc R U . . .
H54B H -0.042026 0.257358 0.338266 0.057 Uiso 1 1 calc R U . . .
H54C H -0.079120 0.304601 0.277955 0.057 Uiso 1 1 calc R U . . .
C55 C 0.3659(2) 0.47150(15) 0.32939(12) 0.0259(5) Uani 1 1 d . . . . .
C56 C 0.3019(3) 0.48363(16) 0.38214(12) 0.0280(6) Uani 1 1 d . . . . .
C57 C 0.3500(3) 0.46035(18) 0.43907(13) 0.0317(6) Uani 1 1 d . . . . .
H57 H 0.308111 0.468700 0.474683 0.038 Uiso 1 1 calc R U . . .
C58 C 0.4572(3) 0.42529(18) 0.44543(13) 0.0327(6) Uani 1 1 d . . . . .
H58 H 0.488328 0.409863 0.484907 0.039 Uiso 1 1 calc R U . . .
C59 C 0.5186(3) 0.41290(17) 0.39368(13) 0.0318(6) Uani 1 1 d . . . . .
H59 H 0.592704 0.389340 0.398122 0.038 Uiso 1 1 calc R U . . .
C60 C 0.4738(3) 0.43438(16) 0.33514(12) 0.0285(6) Uani 1 1 d . . . . .
C61 C 0.1807(3) 0.51843(18) 0.37604(13) 0.0310(6) Uani 1 1 d . . . . .
H61 H 0.145037 0.507908 0.332192 0.037 Uiso 1 1 calc R U . . .
C62 C 0.0873(3) 0.47618(19) 0.41727(13) 0.0336(6) Uani 1 1 d . . . . .
H62A H 0.091188 0.418108 0.414612 0.040 Uiso 1 1 calc R U . . .
H62B H 0.110492 0.494638 0.460847 0.040 Uiso 1 1 calc R U . . .
C63 C -0.0445(3) 0.4918(2) 0.39870(16) 0.0454(8) Uani 1 1 d . . . . .
H63A H -0.064029 0.480745 0.354165 0.068 Uiso 1 1 calc R U . . .
H63B H -0.052508 0.547650 0.408501 0.068 Uiso 1 1 calc R U . . .
H63C H -0.101399 0.457150 0.421541 0.068 Uiso 1 1 calc R U . . .
C64 C 0.1975(3) 0.60922(19) 0.38770(15) 0.0380(7) Uani 1 1 d . . . . .
H64A H 0.252937 0.633553 0.357893 0.046 Uiso 1 1 calc R U . . .
H64B H 0.116708 0.628395 0.378591 0.046 Uiso 1 1 calc R U . . .
C65 C 0.2485(4) 0.6392(2) 0.4519(2) 0.0599(11) Uani 1 1 d . . . . .
H65A H 0.251748 0.697293 0.454781 0.090 Uiso 1 1 calc R U . . .
H65B H 0.331502 0.624574 0.460523 0.090 Uiso 1 1 calc R U . . .
H65C H 0.195326 0.615250 0.482196 0.090 Uiso 1 1 calc R U . . .
C66 C 0.5398(3) 0.41593(17) 0.27843(13) 0.0294(6) Uani 1 1 d . . . . .
H66 H 0.505369 0.446796 0.243846 0.035 Uiso 1 1 calc R U . . .
C67 C 0.5124(3) 0.32710(18) 0.25779(14) 0.0345(6) Uani 1 1 d . . . . .
H67A H 0.422017 0.312710 0.251978 0.041 Uiso 1 1 calc R U . . .
H67B H 0.544281 0.320409 0.216983 0.041 Uiso 1 1 calc R U . . .
C68 C 0.5652(4) 0.26858(19) 0.30122(16) 0.0445(8) Uani 1 1 d . . . . .
H68A H 0.551676 0.215192 0.281380 0.067 Uiso 1 1 calc R U . . .
H68B H 0.524393 0.267938 0.339597 0.067 Uiso 1 1 calc R U . . .
H68C H 0.653599 0.284821 0.310712 0.067 Uiso 1 1 calc R U . . .
C69 C 0.6780(3) 0.44528(18) 0.28841(14) 0.0337(6) Uani 1 1 d . . . . .
H69A H 0.689369 0.501890 0.302776 0.040 Uiso 1 1 calc R U . . .
H69B H 0.715748 0.414472 0.321449 0.040 Uiso 1 1 calc R U . . .
C70 C 0.7446(3) 0.43745(19) 0.23046(15) 0.0384(7) Uani 1 1 d . . . . .
H70A H 0.702480 0.463032 0.196242 0.058 Uiso 1 1 calc R U . . .
H70B H 0.744783 0.380953 0.219576 0.058 Uiso 1 1 calc R U . . .
H70C H 0.829524 0.463341 0.238236 0.058 Uiso 1 1 calc R U . . .
C71 C 0.0559(2) 0.22725(15) 0.12298(12) 0.0244(5) Uani 1 1 d . . . . .
C72 C -0.0621(2) 0.22764(17) 0.09200(12) 0.0271(5) Uani 1 1 d . . . . .
C73 C -0.1079(3) 0.16651(17) 0.04899(13) 0.0301(6) Uani 1 1 d . . . . .
H73 H -0.188125 0.166262 0.028858 0.036 Uiso 1 1 calc R U . . .
C74 C -0.0400(3) 0.10581(17) 0.03457(13) 0.0319(6) Uani 1 1 d . . . . .
H74 H -0.072554 0.064934 0.004714 0.038 Uiso 1 1 calc R U . . .
C75 C 0.0754(3) 0.10626(17) 0.06446(12) 0.0292(6) Uani 1 1 d . . . . .
H75 H 0.121953 0.064655 0.054950 0.035 Uiso 1 1 calc R U . . .
C76 C 0.1269(2) 0.16559(16) 0.10830(12) 0.0270(6) Uani 1 1 d . . . . .
C77 C -0.1392(3) 0.29587(17) 0.10100(13) 0.0299(6) Uani 1 1 d . . . . .
H77 H -0.104934 0.326094 0.140155 0.036 Uiso 1 1 calc R U . . .
C78 C -0.2760(3) 0.26793(18) 0.10688(14) 0.0334(6) Uani 1 1 d . . . . .
H78A H -0.318288 0.315294 0.113532 0.040 Uiso 1 1 calc R U . . .
H78B H -0.312686 0.241192 0.067295 0.040 Uiso 1 1 calc R U . . .
C79 C -0.3001(3) 0.21166(19) 0.15863(15) 0.0378(7) Uani 1 1 d . . . . .
H79A H -0.268512 0.161405 0.149652 0.057 Uiso 1 1 calc R U . . .
H79B H -0.388789 0.201352 0.162147 0.057 Uiso 1 1 calc R U . . .
H79C H -0.258637 0.235717 0.197662 0.057 Uiso 1 1 calc R U . . .
C80 C -0.1228(3) 0.35258(19) 0.04741(13) 0.0354(6) Uani 1 1 d . . . . .
H80A H -0.033867 0.370163 0.046128 0.043 Uiso 1 1 calc R U . . .
H80B H -0.152402 0.322516 0.008130 0.043 Uiso 1 1 calc R U . . .
C81 C -0.1895(3) 0.4267(2) 0.05064(15) 0.0404(7) Uani 1 1 d . . . . .
H81A H -0.164745 0.462634 0.017987 0.061 Uiso 1 1 calc R U . . .
H81B H -0.167772 0.454170 0.091126 0.061 Uiso 1 1 calc R U . . .
H81C H -0.278535 0.410700 0.044856 0.061 Uiso 1 1 calc R U . . .
C82 C 0.2575(3) 0.16186(16) 0.13624(13) 0.0291(6) Uani 1 1 d . . . . .
H82 H 0.280500 0.207074 0.167283 0.035 Uiso 1 1 calc R U . . .
C83 C 0.3473(3) 0.17123(18) 0.08531(14) 0.0338(6) Uani 1 1 d . . . . .
H83A H 0.430960 0.164975 0.103658 0.041 Uiso 1 1 calc R U . . .
H83B H 0.322627 0.128295 0.053200 0.041 Uiso 1 1 calc R U . . .
C84 C 0.3507(3) 0.2509(2) 0.05517(17) 0.0463(8) Uani 1 1 d . . . . .
H84A H 0.406568 0.252879 0.022320 0.069 Uiso 1 1 calc R U . . .
H84B H 0.379814 0.293581 0.086251 0.069 Uiso 1 1 calc R U . . .
H84C H 0.267915 0.257816 0.037392 0.069 Uiso 1 1 calc R U . . .
C85 C 0.2680(3) 0.08267(17) 0.16972(13) 0.0314(6) Uani 1 1 d . . . . .
H85A H 0.207317 0.077155 0.200914 0.038 Uiso 1 1 calc R U . . .
H85B H 0.245730 0.037816 0.139031 0.038 Uiso 1 1 calc R U . . .
C86 C 0.3938(3) 0.07569(19) 0.20165(15) 0.0381(7) Uani 1 1 d . . . . .
H86A H 0.453347 0.074965 0.170650 0.057 Uiso 1 1 calc R U . . .
H86B H 0.390669 0.026289 0.224347 0.057 Uiso 1 1 calc R U . . .
H86C H 0.419035 0.121305 0.230619 0.057 Uiso 1 1 calc R U . . .
C18 C 0.4549(4) 0.8391(3) 0.1188(2) 0.0328(10) Uani 0.778(7) 1 d D U P A 1
H18 H 0.520155 0.881503 0.137345 0.039 Uiso 0.778(7) 1 calc R U P A 1
C21 C 0.3438(4) 0.8387(3) 0.15815(17) 0.0330(9) Uani 0.778(7) 1 d D U P A 1
H21A H 0.367446 0.818975 0.199491 0.040 Uiso 0.778(7) 1 calc R U P A 1
H21B H 0.326909 0.894307 0.164123 0.040 Uiso 0.778(7) 1 calc R U P A 1
C22 C 0.2254(4) 0.7887(2) 0.13139(19) 0.0379(11) Uani 0.778(7) 1 d D . P A 1
H22A H 0.192191 0.813418 0.094297 0.057 Uiso 0.778(7) 1 calc R U P A 1
H22B H 0.165187 0.785551 0.162219 0.057 Uiso 0.778(7) 1 calc R U P A 1
H22C H 0.242604 0.734972 0.120421 0.057 Uiso 0.778(7) 1 calc R U P A 1
C27 C 0.9240(9) 0.7029(13) 0.2921(5) 0.042(3) Uani 0.52(4) 1 d D . P B 1
H27A H 1.000015 0.691901 0.275032 0.063 Uiso 0.52(4) 1 calc R U P B 1
H27B H 0.920752 0.680904 0.333322 0.063 Uiso 0.52(4) 1 calc R U P B 1
H27C H 0.922243 0.760535 0.295078 0.063 Uiso 0.52(4) 1 calc R U P B 1
C34 C 0.3933(10) 0.9113(8) 0.3694(7) 0.032(3) Uani 0.518(9) 1 d D . P C 1
H34 H 0.442668 0.933133 0.335741 0.038 Uiso 0.518(9) 1 calc R U P C 1
C35 C 0.2872(7) 0.8503(4) 0.3403(3) 0.0331(15) Uani 0.518(9) 1 d D U P C 1
H35A H 0.322353 0.808891 0.317030 0.040 Uiso 0.518(9) 1 calc R U P C 1
H35B H 0.244370 0.823881 0.373934 0.040 Uiso 0.518(9) 1 calc R U P C 1
C36 C 0.1938(6) 0.8846(4) 0.2973(3) 0.0392(17) Uani 0.518(9) 1 d D U P C 1
H36A H 0.236004 0.915702 0.266160 0.059 Uiso 0.518(9) 1 calc R U P C 1
H36B H 0.148574 0.919156 0.321067 0.059 Uiso 0.518(9) 1 calc R U P C 1
H36C H 0.136229 0.841201 0.276586 0.059 Uiso 0.518(9) 1 calc R U P C 1
C18A C 0.4298(15) 0.8256(11) 0.1198(7) 0.0331(16) Uani 0.222(7) 1 d D U P A 2
H18A H 0.473327 0.868839 0.148838 0.040 Uiso 0.222(7) 1 calc R U P A 2
C21A C 0.3132(12) 0.7892(9) 0.1505(6) 0.0345(18) Uani 0.222(7) 1 d D U P A 2
H21C H 0.274264 0.741060 0.126176 0.041 Uiso 0.222(7) 1 calc R U P A 2
H21D H 0.338426 0.772875 0.192710 0.041 Uiso 0.222(7) 1 calc R U P A 2
C22A C 0.2203(13) 0.8474(9) 0.1544(8) 0.043(4) Uani 0.222(7) 1 d D . P A 2
H22D H 0.185536 0.857466 0.112656 0.064 Uiso 0.222(7) 1 calc R U P A 2
H22E H 0.260770 0.897586 0.174373 0.064 Uiso 0.222(7) 1 calc R U P A 2
H22F H 0.154297 0.824962 0.178797 0.064 Uiso 0.222(7) 1 calc R U P A 2
C27A C 0.9331(10) 0.6679(16) 0.2886(6) 0.049(4) Uani 0.48(4) 1 d D . P B 2
H27D H 0.985059 0.632370 0.270327 0.074 Uiso 0.48(4) 1 calc R U P B 2
H27E H 0.917768 0.651185 0.330467 0.074 Uiso 0.48(4) 1 calc R U P B 2
H27F H 0.974919 0.722618 0.290718 0.074 Uiso 0.48(4) 1 calc R U P B 2
C34A C 0.4265(11) 0.9205(10) 0.3744(8) 0.031(3) Uani 0.482(9) 1 d D U P C 2
H34A H 0.495880 0.951891 0.355513 0.038 Uiso 0.482(9) 1 calc R U P C 2
C35A C 0.3378(7) 0.8794(4) 0.3207(3) 0.0383(18) Uani 0.482(9) 1 d D U P C 2
H35C H 0.311978 0.920777 0.292769 0.046 Uiso 0.482(9) 1 calc R U P C 2
H35D H 0.383121 0.844185 0.296670 0.046 Uiso 0.482(9) 1 calc R U P C 2
C36A C 0.2246(10) 0.8309(6) 0.3400(5) 0.063(3) Uani 0.482(9) 1 d D U P C 2
H36D H 0.183938 0.797500 0.304720 0.094 Uiso 0.482(9) 1 calc R U P C 2
H36E H 0.168211 0.866555 0.353997 0.094 Uiso 0.482(9) 1 calc R U P C 2
H36F H 0.247816 0.796915 0.373811 0.094 Uiso 0.482(9) 1 calc R U P C 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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0074
-5 7 5 0.0867
0 11 0 0.0355
0 -11 0 0.0364
0 6 11 0.0440
7 -1 -3 0.0647
0 0 14 0.0347
3 -4 11 0.0561
0 -9 9 0.0324
-7 0 4 0.0891
-2 0 -13 0.0215
0 6 -12 0.0161
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
N1 Mg1 Mg2 122.40(7) . . ?
N1 Mg1 N2 94.62(9) . . ?
N2 Mg1 Mg2 142.92(7) . . ?
N3 Mg2 Mg1 170.37(9) . . ?
C1 N1 Mg1 124.00(17) . . ?
C1 N1 C12 129.2(2) . . ?
C12 N1 Mg1 106.81(15) . . ?
C3 N2 Mg1 122.62(18) . . ?
C3 N2 C28 126.8(2) . . ?
C28 N2 Mg1 110.47(16) . . ?
C44 N3 Mg2 136.21(19) . . ?
C44 N3 C55 117.9(2) . . ?
C55 N3 Mg2 105.68(16) . . ?
C46 N4 C71 132.3(2) . . ?
N1 C1 C2 121.7(2) . . ?
N1 C1 C4 126.1(2) . . ?
C2 C1 C4 112.1(2) . . ?
C1 C2 H2 112.9 . . ?
C3 C2 C1 134.1(3) . . ?
C3 C2 H2 112.9 . . ?
N2 C3 C2 122.8(2) . . ?
N2 C3 C8 126.1(2) . . ?
C2 C3 C8 111.1(2) . . ?
C5 C4 C1 116.4(2) . . ?
C5 C4 C6 106.3(3) . . ?
C5 C4 C7 106.7(2) . . ?
C6 C4 C1 108.3(2) . . ?
C7 C4 C1 109.8(2) . . ?
C7 C4 C6 109.1(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C3 108.9(2) . . ?
C9 C8 C10 109.5(3) . . ?
C9 C8 C11 107.1(3) . . ?
C10 C8 C3 109.0(3) . . ?
C11 C8 C3 117.3(2) . . ?
C11 C8 C10 104.8(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 N1 119.6(2) . . ?
C13 C12 C17 121.1(2) . . ?
C17 C12 N1 118.6(3) . . ?
C12 C13 C18 118.8(3) . . ?
C12 C13 C18A 127.4(8) . . ?
C14 C13 C12 118.5(3) . . ?
C14 C13 C18 122.3(3) . . ?
C14 C13 C18A 114.0(8) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.2(3) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.7(3) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 119.2 . . ?
C15 C16 C17 121.6(3) . . ?
C17 C16 H16 119.2 . . ?
C12 C17 C23 120.2(2) . . ?
C16 C17 C12 117.5(3) . . ?
C16 C17 C23 122.2(3) . . ?
H19A C19 H19B 107.7 . . ?
H19C C19 H19D 107.3 . . ?
C20 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
C20 C19 H19C 108.1 . . ?
C20 C19 H19D 108.1 . . ?
C20 C19 C18A 116.8(7) . . ?
C18 C19 H19A 108.8 . . ?
C18 C19 H19B 108.8 . . ?
C18 C19 C20 113.6(3) . . ?
C18A C19 H19C 108.1 . . ?
C18A C19 H19D 108.1 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C23 H23 107.3 . . ?
C17 C23 C24 113.2(2) . . ?
C17 C23 C26 112.3(2) . . ?
C24 C23 H23 107.3 . . ?
C26 C23 H23 107.3 . . ?
C26 C23 C24 109.2(3) . . ?
C23 C24 H24A 108.6 . . ?
C23 C24 H24B 108.6 . . ?
H24A C24 H24B 107.5 . . ?
C25 C24 C23 114.9(3) . . ?
C25 C24 H24A 108.6 . . ?
C25 C24 H24B 108.6 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.4 . . ?
C23 C26 H26B 109.4 . . ?
C23 C26 H26C 108.0 . . ?
C23 C26 H26D 108.0 . . ?
H26A C26 H26B 108.0 . . ?
H26C C26 H26D 107.2 . . ?
C27 C26 C23 111.3(5) . . ?
C27 C26 H26A 109.4 . . ?
C27 C26 H26B 109.4 . . ?
C27A C26 C23 117.3(5) . . ?
C27A C26 H26C 108.0 . . ?
C27A C26 H26D 108.0 . . ?
C29 C28 N2 119.3(3) . . ?
C33 C28 N2 120.0(2) . . ?
C33 C28 C29 120.5(2) . . ?
C28 C29 C34 126.1(5) . . ?
C28 C29 C34A 118.5(6) . . ?
C30 C29 C28 117.7(3) . . ?
C30 C29 C34 116.1(5) . . ?
C30 C29 C34A 123.3(6) . . ?
C29 C30 H30 118.8 . . ?
C31 C30 C29 122.3(3) . . ?
C31 C30 H30 118.8 . . ?
C30 C31 H31 120.5 . . ?
C32 C31 C30 119.1(3) . . ?
C32 C31 H31 120.5 . . ?
C31 C32 H32 119.2 . . ?
C31 C32 C33 121.6(3) . . ?
C33 C32 H32 119.2 . . ?
C28 C33 C39 123.5(2) . . ?
C32 C33 C28 118.8(3) . . ?
C32 C33 C39 117.7(3) . . ?
H37C C37 H37D 107.5 . . ?
H37A C37 H37B 107.6 . . ?
C38 C37 H37C 108.5 . . ?
C38 C37 H37D 108.5 . . ?
C38 C37 H37A 108.6 . . ?
C38 C37 H37B 108.6 . . ?
C38 C37 C34 114.5(7) . . ?
C38 C37 C34A 115.1(8) . . ?
C34 C37 H37A 108.6 . . ?
C34 C37 H37B 108.6 . . ?
C34A C37 H37C 108.5 . . ?
C34A C37 H37D 108.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C33 C39 H39 108.4 . . ?
C33 C39 C40 112.1(2) . . ?
C33 C39 C42 110.5(2) . . ?
C40 C39 H39 108.4 . . ?
C40 C39 C42 109.0(3) . . ?
C42 C39 H39 108.4 . . ?
C39 C40 H40A 108.5 . . ?
C39 C40 H40B 108.5 . . ?
H40A C40 H40B 107.5 . . ?
C41 C40 C39 115.0(3) . . ?
C41 C40 H40A 108.5 . . ?
C41 C40 H40B 108.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 108.8 . . ?
C39 C42 H42B 108.8 . . ?
H42A C42 H42B 107.7 . . ?
C43 C42 C39 113.8(3) . . ?
C43 C42 H42A 108.8 . . ?
C43 C42 H42B 108.8 . . ?
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 . . ?
N3 C44 C45 120.5(2) . . ?
N3 C44 C47 114.5(2) . . ?
C45 C44 C47 124.9(2) . . ?
C44 C45 H45 111.3 . . ?
C44 C45 C46 137.4(2) . . ?
C46 C45 H45 111.3 . . ?
N4 C46 C45 122.6(2) . . ?
N4 C46 C51 126.0(2) . . ?
C45 C46 C51 111.4(2) . . ?
C44 C47 C49 109.0(2) . . ?
C48 C47 C44 113.3(2) . . ?
C48 C47 C49 107.3(2) . . ?
C50 C47 C44 109.9(2) . . ?
C50 C47 C48 106.4(2) . . ?
C50 C47 C49 110.9(2) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C46 114.7(2) . . ?
C52 C51 C53 107.3(2) . . ?
C52 C51 C54 106.4(2) . . ?
C53 C51 C46 110.8(2) . . ?
C53 C51 C54 110.0(2) . . ?
C54 C51 C46 107.5(2) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 N3 119.3(2) . . ?
C60 C55 N3 120.5(2) . . ?
C60 C55 C56 120.1(3) . . ?
C55 C56 C61 120.8(3) . . ?
C57 C56 C55 118.5(3) . . ?
C57 C56 C61 120.7(2) . . ?
C56 C57 H57 119.1 . . ?
C58 C57 C56 121.8(2) . . ?
C58 C57 H57 119.1 . . ?
C57 C58 H58 120.3 . . ?
C57 C58 C59 119.4(3) . . ?
C59 C58 H58 120.3 . . ?
C58 C59 H59 119.4 . . ?
C58 C59 C60 121.2(3) . . ?
C60 C59 H59 119.4 . . ?
C55 C60 C66 121.1(3) . . ?
C59 C60 C55 118.9(2) . . ?
C59 C60 C66 120.0(3) . . ?
C56 C61 H61 106.9 . . ?
C56 C61 C62 111.6(3) . . ?
C56 C61 C64 112.7(2) . . ?
C62 C61 H61 106.9 . . ?
C64 C61 H61 106.9 . . ?
C64 C61 C62 111.6(2) . . ?
C61 C62 H62A 109.1 . . ?
C61 C62 H62B 109.1 . . ?
H62A C62 H62B 107.8 . . ?
C63 C62 C61 112.7(3) . . ?
C63 C62 H62A 109.1 . . ?
C63 C62 H62B 109.1 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 108.2 . . ?
C61 C64 H64B 108.2 . . ?
H64A C64 H64B 107.4 . . ?
C65 C64 C61 116.3(3) . . ?
C65 C64 H64A 108.2 . . ?
C65 C64 H64B 108.2 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C60 C66 H66 106.7 . . ?
C60 C66 C67 111.7(2) . . ?
C60 C66 C69 111.6(2) . . ?
C67 C66 H66 106.7 . . ?
C69 C66 H66 106.7 . . ?
C69 C66 C67 112.9(2) . . ?
C66 C67 H67A 108.2 . . ?
C66 C67 H67B 108.2 . . ?
H67A C67 H67B 107.4 . . ?
C68 C67 C66 116.3(2) . . ?
C68 C67 H67A 108.2 . . ?
C68 C67 H67B 108.2 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C66 C69 H69A 108.9 . . ?
C66 C69 H69B 108.9 . . ?
H69A C69 H69B 107.7 . . ?
C70 C69 C66 113.4(2) . . ?
C70 C69 H69A 108.9 . . ?
C70 C69 H69B 108.9 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N4 C71 C72 120.3(2) . . ?
N4 C71 C76 119.6(2) . . ?
C72 C71 C76 119.4(2) . . ?
C71 C72 C77 122.4(2) . . ?
C73 C72 C71 119.1(2) . . ?
C73 C72 C77 118.4(3) . . ?
C72 C73 H73 119.0 . . ?
C74 C73 C72 122.1(3) . . ?
C74 C73 H73 119.0 . . ?
C73 C74 H74 120.8 . . ?
C75 C74 C73 118.5(2) . . ?
C75 C74 H74 120.8 . . ?
C74 C75 H75 118.8 . . ?
C74 C75 C76 122.5(3) . . ?
C76 C75 H75 118.8 . . ?
C71 C76 C82 123.8(2) . . ?
C75 C76 C71 118.4(3) . . ?
C75 C76 C82 117.8(2) . . ?
C72 C77 H77 107.7 . . ?
C72 C77 C78 113.9(2) . . ?
C72 C77 C80 108.4(2) . . ?
C78 C77 H77 107.7 . . ?
C80 C77 H77 107.7 . . ?
C80 C77 C78 111.2(3) . . ?
C77 C78 H78A 108.6 . . ?
C77 C78 H78B 108.6 . . ?
H78A C78 H78B 107.6 . . ?
C79 C78 C77 114.6(3) . . ?
C79 C78 H78A 108.6 . . ?
C79 C78 H78B 108.6 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C80 H80A 108.4 . . ?
C77 C80 H80B 108.4 . . ?
H80A C80 H80B 107.5 . . ?
C81 C80 C77 115.4(2) . . ?
C81 C80 H80A 108.4 . . ?
C81 C80 H80B 108.4 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C76 C82 H82 108.4 . . ?
C76 C82 C83 110.0(2) . . ?
C76 C82 C85 111.3(2) . . ?
C83 C82 H82 108.4 . . ?
C83 C82 C85 110.3(2) . . ?
C85 C82 H82 108.4 . . ?
C82 C83 H83A 109.0 . . ?
C82 C83 H83B 109.0 . . ?
H83A C83 H83B 107.8 . . ?
C84 C83 C82 112.9(2) . . ?
C84 C83 H83A 109.0 . . ?
C84 C83 H83B 109.0 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C82 C85 H85A 108.6 . . ?
C82 C85 H85B 108.6 . . ?
H85A C85 H85B 107.5 . . ?
C86 C85 C82 114.8(2) . . ?
C86 C85 H85A 108.6 . . ?
C86 C85 H85B 108.6 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C13 C18 H18 107.0 . . ?
C13 C18 C21 114.0(3) . . ?
C19 C18 C13 110.5(3) . . ?
C19 C18 H18 107.0 . . ?
C19 C18 C21 110.9(3) . . ?
C21 C18 H18 107.0 . . ?
C18 C21 H21A 108.3 . . ?
C18 C21 H21B 108.3 . . ?
H21A C21 H21B 107.4 . . ?
C22 C21 C18 115.7(3) . . ?
C22 C21 H21A 108.3 . . ?
C22 C21 H21B 108.3 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C34 H34 108.5 . . ?
C37 C34 C29 107.5(8) . . ?
C37 C34 H34 108.5 . . ?
C35 C34 C29 108.6(9) . . ?
C35 C34 C37 115.2(7) . . ?
C35 C34 H34 108.5 . . ?
C34 C35 H35A 108.5 . . ?
C34 C35 H35B 108.5 . . ?
H35A C35 H35B 107.5 . . ?
C36 C35 C34 114.9(8) . . ?
C36 C35 H35A 108.5 . . ?
C36 C35 H35B 108.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C13 C18A C19 108.3(9) . . ?
C13 C18A H18A 106.7 . . ?
C13 C18A C21A 105.5(10) . . ?
C19 C18A H18A 106.7 . . ?
C21A C18A C19 122.0(12) . . ?
C21A C18A H18A 106.7 . . ?
C18A C21A H21C 109.1 . . ?
C18A C21A H21D 109.1 . . ?
H21C C21A H21D 107.9 . . ?
C22A C21A C18A 112.3(12) . . ?
C22A C21A H21C 109.1 . . ?
C22A C21A H21D 109.1 . . ?
C21A C22A H22D 109.5 . . ?
C21A C22A H22E 109.5 . . ?
C21A C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C26 C27A H27D 109.5 . . ?
C26 C27A H27E 109.5 . . ?
C26 C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C29 C34A C37 114.8(11) . . ?
C29 C34A H34A 107.1 . . ?
C29 C34A C35A 114.4(10) . . ?
C37 C34A H34A 107.1 . . ?
C35A C34A C37 106.0(8) . . ?
C35A C34A H34A 107.1 . . ?
C34A C35A H35C 108.5 . . ?
C34A C35A H35D 108.5 . . ?
H35C C35A H35D 107.5 . . ?
C36A C35A C34A 115.0(9) . . ?
C36A C35A H35C 108.5 . . ?
C36A C35A H35D 108.5 . . ?
C35A C36A H36D 109.5 . . ?
C35A C36A H36E 109.5 . . ?
C35A C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 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 Mg2 2.8623(12) . ?
Mg1 N1 2.060(2) . ?
Mg1 N2 2.065(2) . ?
Mg2 N3 2.025(2) . ?
N1 C1 1.316(3) . ?
N1 C12 1.442(3) . ?
N2 C3 1.324(3) . ?
N2 C28 1.444(3) . ?
N3 C44 1.366(3) . ?
N3 C55 1.434(4) . ?
N4 C46 1.284(3) . ?
N4 C71 1.409(3) . ?
C1 C2 1.414(4) . ?
C1 C4 1.563(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.412(4) . ?
C3 C8 1.576(4) . ?
C4 C5 1.539(4) . ?
C4 C6 1.541(5) . ?
C4 C7 1.540(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.533(5) . ?
C8 C10 1.546(5) . ?
C8 C11 1.539(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.404(4) . ?
C12 C17 1.414(4) . ?
C13 C14 1.393(4) . ?
C13 C18 1.542(6) . ?
C13 C18A 1.511(15) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.400(4) . ?
C17 C23 1.514(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 H19C 0.9900 . ?
C19 H19D 0.9900 . ?
C19 C20 1.520(5) . ?
C19 C18 1.519(6) . ?
C19 C18A 1.591(13) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C23 H23 1.0000 . ?
C23 C24 1.550(4) . ?
C23 C26 1.537(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.519(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 H26C 0.9900 . ?
C26 H26D 0.9900 . ?
C26 C27 1.535(9) . ?
C26 C27A 1.503(10) . ?
C28 C29 1.417(4) . ?
C28 C33 1.413(4) . ?
C29 C30 1.399(4) . ?
C29 C34 1.586(16) . ?
C29 C34A 1.43(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.385(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.380(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.394(4) . ?
C33 C39 1.529(4) . ?
C37 H37C 0.9900 . ?
C37 H37D 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.517(5) . ?
C37 C34 1.549(10) . ?
C37 C34A 1.570(10) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39 1.0000 . ?
C39 C40 1.540(5) . ?
C39 C42 1.548(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.504(5) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.519(6) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.381(4) . ?
C44 C47 1.535(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.463(4) . ?
C46 C51 1.568(4) . ?
C47 C48 1.527(4) . ?
C47 C49 1.543(4) . ?
C47 C50 1.526(4) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.528(4) . ?
C51 C53 1.540(4) . ?
C51 C54 1.546(4) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.419(4) . ?
C55 C60 1.409(4) . ?
C56 C57 1.387(4) . ?
C56 C61 1.521(4) . ?
C57 H57 0.9500 . ?
C57 C58 1.384(5) . ?
C58 H58 0.9500 . ?
C58 C59 1.386(4) . ?
C59 H59 0.9500 . ?
C59 C60 1.396(4) . ?
C60 C66 1.528(4) . ?
C61 H61 1.0000 . ?
C61 C62 1.542(4) . ?
C61 C64 1.537(4) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.529(5) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.507(5) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66 1.0000 . ?
C66 C67 1.544(4) . ?
C66 C69 1.534(4) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.518(5) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.521(4) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.410(4) . ?
C71 C76 1.426(4) . ?
C72 C73 1.391(4) . ?
C72 C77 1.535(4) . ?
C73 H73 0.9500 . ?
C73 C74 1.389(4) . ?
C74 H74 0.9500 . ?
C74 C75 1.374(4) . ?
C75 H75 0.9500 . ?
C75 C76 1.397(4) . ?
C76 C82 1.520(4) . ?
C77 H77 1.0000 . ?
C77 C78 1.538(4) . ?
C77 C80 1.535(4) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C79 1.511(5) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C81 1.534(5) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82 1.0000 . ?
C82 C83 1.544(4) . ?
C82 C85 1.554(4) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.511(5) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.513(4) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C18 H18 1.0000 . ?
C18 C21 1.551(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.523(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C34 H34 1.0000 . ?
C34 C35 1.539(11) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.508(8) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C18A H18A 1.0000 . ?
C18A C21A 1.563(13) . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?
C21A C22A 1.512(13) . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C34A H34A 1.0000 . ?
C34A C35A 1.546(11) . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?
C35A C36A 1.501(11) . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 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 N1 C1 C2 -0.5(4) . . . . ?
Mg1 N1 C1 C4 -178.7(2) . . . . ?
Mg1 N1 C12 C13 84.3(3) . . . . ?
Mg1 N1 C12 C17 -86.3(2) . . . . ?
Mg1 N2 C3 C2 -4.9(4) . . . . ?
Mg1 N2 C3 C8 174.1(2) . . . . ?
Mg1 N2 C28 C29 -85.3(3) . . . . ?
Mg1 N2 C28 C33 89.4(3) . . . . ?
Mg2 N3 C44 C45 -176.2(2) . . . . ?
Mg2 N3 C44 C47 0.3(4) . . . . ?
Mg2 N3 C55 C56 88.3(2) . . . . ?
Mg2 N3 C55 C60 -87.8(2) . . . . ?
N1 C1 C2 C3 -1.0(5) . . . . ?
N1 C1 C4 C5 -0.3(4) . . . . ?
N1 C1 C4 C6 119.3(3) . . . . ?
N1 C1 C4 C7 -121.7(3) . . . . ?
N1 C12 C13 C14 -165.0(2) . . . . ?
N1 C12 C13 C18 22.1(4) . . . . ?
N1 C12 C13 C18A 10.9(7) . . . . ?
N1 C12 C17 C16 163.8(2) . . . . ?
N1 C12 C17 C23 -19.0(3) . . . . ?
N2 C3 C8 C9 118.9(3) . . . . ?
N2 C3 C8 C10 -121.7(3) . . . . ?
N2 C3 C8 C11 -2.9(5) . . . . ?
N2 C28 C29 C30 174.1(2) . . . . ?
N2 C28 C29 C34 -1.4(6) . . . . ?
N2 C28 C29 C34A -14.4(6) . . . . ?
N2 C28 C33 C32 -174.6(2) . . . . ?
N2 C28 C33 C39 6.5(4) . . . . ?
N3 C44 C45 C46 -172.5(3) . . . . ?
N3 C44 C47 C48 -8.4(3) . . . . ?
N3 C44 C47 C49 111.1(3) . . . . ?
N3 C44 C47 C50 -127.2(2) . . . . ?
N3 C55 C56 C57 -174.2(2) . . . . ?
N3 C55 C56 C61 8.1(4) . . . . ?
N3 C55 C60 C59 173.5(2) . . . . ?
N3 C55 C60 C66 -7.9(4) . . . . ?
N4 C46 C51 C52 -0.4(4) . . . . ?
N4 C46 C51 C53 121.3(3) . . . . ?
N4 C46 C51 C54 -118.5(3) . . . . ?
N4 C71 C72 C73 171.7(2) . . . . ?
N4 C71 C72 C77 -4.5(4) . . . . ?
N4 C71 C76 C75 -171.5(2) . . . . ?
N4 C71 C76 C82 6.6(4) . . . . ?
C1 N1 C12 C13 -96.6(3) . . . . ?
C1 N1 C12 C17 92.9(4) . . . . ?
C1 C2 C3 N2 4.1(6) . . . . ?
C1 C2 C3 C8 -175.0(3) . . . . ?
C2 C1 C4 C5 -178.7(3) . . . . ?
C2 C1 C4 C6 -59.1(3) . . . . ?
C2 C1 C4 C7 59.9(3) . . . . ?
C2 C3 C8 C9 -62.1(3) . . . . ?
C2 C3 C8 C10 57.4(3) . . . . ?
C2 C3 C8 C11 176.1(3) . . . . ?
C3 N2 C28 C29 91.7(4) . . . . ?
C3 N2 C28 C33 -93.7(3) . . . . ?
C4 C1 C2 C3 177.5(3) . . . . ?
C12 N1 C1 C2 -179.6(3) . . . . ?
C12 N1 C1 C4 2.3(5) . . . . ?
C12 C13 C14 C15 0.4(4) . . . . ?
C12 C13 C18 C19 132.2(3) . . . . ?
C12 C13 C18 C21 -102.2(4) . . . . ?
C12 C13 C18A C19 120.9(9) . . . . ?
C12 C13 C18A C21A -107.0(12) . . . . ?
C12 C17 C23 C24 -149.6(3) . . . . ?
C12 C17 C23 C26 86.2(3) . . . . ?
C13 C12 C17 C16 -6.6(4) . . . . ?
C13 C12 C17 C23 170.6(2) . . . . ?
C13 C14 C15 C16 -4.7(4) . . . . ?
C13 C18 C21 C22 -72.3(5) . . . . ?
C13 C18A C21A C22A -179.6(12) . . . . ?
C14 C13 C18 C19 -40.5(4) . . . . ?
C14 C13 C18 C21 85.1(4) . . . . ?
C14 C13 C18A C19 -63.1(11) . . . . ?
C14 C13 C18A C21A 69.0(11) . . . . ?
C14 C15 C16 C17 3.3(4) . . . . ?
C15 C16 C17 C12 2.2(4) . . . . ?
C15 C16 C17 C23 -174.9(3) . . . . ?
C16 C17 C23 C24 27.4(4) . . . . ?
C16 C17 C23 C26 -96.7(3) . . . . ?
C17 C12 C13 C14 5.4(4) . . . . ?
C17 C12 C13 C18 -167.6(3) . . . . ?
C17 C12 C13 C18A -178.8(7) . . . . ?
C17 C23 C24 C25 58.9(4) . . . . ?
C17 C23 C26 C27 -152.0(9) . . . . ?
C17 C23 C26 C27A -176.8(12) . . . . ?
C19 C18 C21 C22 53.1(5) . . . . ?
C19 C18A C21A C22A -55.8(19) . . . . ?
C20 C19 C18 C13 -172.2(3) . . . . ?
C20 C19 C18 C21 60.4(4) . . . . ?
C20 C19 C18A C13 -160.2(8) . . . . ?
C20 C19 C18A C21A 77.2(16) . . . . ?
C24 C23 C26 C27 81.6(9) . . . . ?
C24 C23 C26 C27A 56.8(12) . . . . ?
C26 C23 C24 C25 -175.2(3) . . . . ?
C28 N2 C3 C2 178.5(3) . . . . ?
C28 N2 C3 C8 -2.6(5) . . . . ?
C28 C29 C30 C31 0.7(4) . . . . ?
C28 C29 C34 C37 -133.5(6) . . . . ?
C28 C29 C34 C35 101.2(8) . . . . ?
C28 C29 C34A C37 -145.7(7) . . . . ?
C28 C29 C34A C35A 91.5(10) . . . . ?
C28 C33 C39 C40 -128.3(3) . . . . ?
C28 C33 C39 C42 109.9(3) . . . . ?
C29 C28 C33 C32 -0.1(4) . . . . ?
C29 C28 C33 C39 -178.9(3) . . . . ?
C29 C30 C31 C32 -0.4(4) . . . . ?
C29 C34 C35 C36 177.2(6) . . . . ?
C29 C34A C35A C36A 63.3(11) . . . . ?
C30 C29 C34 C37 50.9(9) . . . . ?
C30 C29 C34 C35 -74.3(7) . . . . ?
C30 C29 C34A C37 25.3(12) . . . . ?
C30 C29 C34A C35A -97.5(8) . . . . ?
C30 C31 C32 C33 -0.2(5) . . . . ?
C31 C32 C33 C28 0.4(4) . . . . ?
C31 C32 C33 C39 179.3(3) . . . . ?
C32 C33 C39 C40 52.9(4) . . . . ?
C32 C33 C39 C42 -69.0(4) . . . . ?
C33 C28 C29 C30 -0.5(4) . . . . ?
C33 C28 C29 C34 -176.0(5) . . . . ?
C33 C28 C29 C34A 171.0(5) . . . . ?
C33 C39 C40 C41 56.2(3) . . . . ?
C33 C39 C42 C43 -170.3(4) . . . . ?
C37 C34 C35 C36 56.7(13) . . . . ?
C37 C34A C35A C36A -64.2(14) . . . . ?
C38 C37 C34 C29 151.9(6) . . . . ?
C38 C37 C34 C35 -86.9(11) . . . . ?
C38 C37 C34A C29 164.7(7) . . . . ?
C38 C37 C34A C35A -68.1(12) . . . . ?
C40 C39 C42 C43 66.1(5) . . . . ?
C42 C39 C40 C41 178.9(3) . . . . ?
C44 N3 C55 C56 -95.6(3) . . . . ?
C44 N3 C55 C60 88.4(3) . . . . ?
C44 C45 C46 N4 12.9(5) . . . . ?
C44 C45 C46 C51 -167.4(3) . . . . ?
C45 C44 C47 C48 168.0(3) . . . . ?
C45 C44 C47 C49 -72.6(3) . . . . ?
C45 C44 C47 C50 49.1(3) . . . . ?
C45 C46 C51 C52 180.0(2) . . . . ?
C45 C46 C51 C53 -58.3(3) . . . . ?
C45 C46 C51 C54 61.9(3) . . . . ?
C46 N4 C71 C72 104.2(4) . . . . ?
C46 N4 C71 C76 -85.9(4) . . . . ?
C47 C44 C45 C46 11.4(5) . . . . ?
C55 N3 C44 C45 9.1(4) . . . . ?
C55 N3 C44 C47 -174.4(2) . . . . ?
C55 C56 C57 C58 -0.6(4) . . . . ?
C55 C56 C61 C62 139.3(3) . . . . ?
C55 C56 C61 C64 -94.2(3) . . . . ?
C55 C60 C66 C67 -102.1(3) . . . . ?
C55 C60 C66 C69 130.5(3) . . . . ?
C56 C55 C60 C59 -2.5(4) . . . . ?
C56 C55 C60 C66 176.1(2) . . . . ?
C56 C57 C58 C59 0.0(4) . . . . ?
C56 C61 C62 C63 -163.1(2) . . . . ?
C56 C61 C64 C65 -64.0(4) . . . . ?
C57 C56 C61 C62 -38.3(4) . . . . ?
C57 C56 C61 C64 88.2(3) . . . . ?
C57 C58 C59 C60 -0.7(4) . . . . ?
C58 C59 C60 C55 1.9(4) . . . . ?
C58 C59 C60 C66 -176.7(3) . . . . ?
C59 C60 C66 C67 76.5(3) . . . . ?
C59 C60 C66 C69 -50.9(4) . . . . ?
C60 C55 C56 C57 1.9(4) . . . . ?
C60 C55 C56 C61 -175.8(2) . . . . ?
C60 C66 C67 C68 -68.3(3) . . . . ?
C60 C66 C69 C70 -172.8(3) . . . . ?
C61 C56 C57 C58 177.1(3) . . . . ?
C62 C61 C64 C65 62.4(4) . . . . ?
C64 C61 C62 C63 69.8(3) . . . . ?
C67 C66 C69 C70 60.4(3) . . . . ?
C69 C66 C67 C68 58.5(3) . . . . ?
C71 N4 C46 C45 173.8(3) . . . . ?
C71 N4 C46 C51 -5.8(5) . . . . ?
C71 C72 C73 C74 -1.4(4) . . . . ?
C71 C72 C77 C78 -137.7(3) . . . . ?
C71 C72 C77 C80 97.9(3) . . . . ?
C71 C76 C82 C83 -115.1(3) . . . . ?
C71 C76 C82 C85 122.4(3) . . . . ?
C72 C71 C76 C75 -1.5(4) . . . . ?
C72 C71 C76 C82 176.6(2) . . . . ?
C72 C73 C74 C75 0.7(4) . . . . ?
C72 C77 C78 C79 57.0(3) . . . . ?
C72 C77 C80 C81 -177.4(2) . . . . ?
C73 C72 C77 C78 46.1(3) . . . . ?
C73 C72 C77 C80 -78.3(3) . . . . ?
C73 C74 C75 C76 -0.5(4) . . . . ?
C74 C75 C76 C71 0.9(4) . . . . ?
C74 C75 C76 C82 -177.3(2) . . . . ?
C75 C76 C82 C83 63.0(3) . . . . ?
C75 C76 C82 C85 -59.5(3) . . . . ?
C76 C71 C72 C73 1.8(4) . . . . ?
C76 C71 C72 C77 -174.4(2) . . . . ?
C76 C82 C83 C84 62.6(3) . . . . ?
C76 C82 C85 C86 -177.1(2) . . . . ?
C77 C72 C73 C74 174.9(3) . . . . ?
C78 C77 C80 C81 56.6(3) . . . . ?
C80 C77 C78 C79 179.9(2) . . . . ?
C83 C82 C85 C86 60.5(3) . . . . ?
C85 C82 C83 C84 -174.3(3) . . . . ?
C18 C13 C14 C15 173.1(3) . . . . ?
C34 C29 C30 C31 176.7(5) . . . . ?
C18A C13 C14 C15 -176.0(6) . . . . ?
C34A C29 C30 C31 -170.3(6) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0009 -0.0007 -1.0001 0.0118 -0.0354 0.0608
-5.4864 7.2965 4.6864 0.1899 -0.6368 -0.7472
0.0785 10.8806 0.0732 0.9096 -0.2174 -0.3541
-0.1077 -10.8778 0.0469 -0.9127 0.2181 0.3455
-0.1598 6.1512 11.3434 0.3675 0.2542 -0.8946
7.0601 -0.6317 -3.1953 0.4509 0.7357 0.5055
0.1560 0.0074 13.9929 -0.1540 0.5152 -0.8431
3.4118 -4.3126 10.9731 -0.2631 0.8844 -0.3855
0.0751 -8.7493 8.7953 -0.8267 0.5055 -0.2470
-6.9538 -0.2420 3.7784 -0.5235 -0.6839 -0.5082
-2.0771 0.4738 -13.0639 0.0564 -0.7197 0.6919
-0.2980 5.9716 -11.9963 0.6186 -0.5871 0.5222
