#------------------------------------------------------------------------------
#$Date: 2025-12-07 06:04:02 +0100 (Sun 07 de Dec de 2025) $
#$Revision: 304108 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/97/7719777.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_7719777
loop_
_publ_author_name
'Das, Anubhab'
'Mukhopadhyay, Sayantan'
'Rajput, Sagrika'
'Nembenna, Sharanappa'
_publ_section_title
;
 Magnesium catalyzed hydroamination of carbodiimides and hydroboration of
 cyanamides.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17553
_journal_page_last               17563
_journal_paper_doi               10.1039/d5dt02335a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C64 H82 Mg2 N6'
_chemical_formula_sum            'C64 H82 Mg2 N6'
_chemical_formula_weight         983.97
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_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   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-09-23
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-09-23 deposited with the CCDC.	2025-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                96.9060(10)
_cell_angle_beta                 105.6670(10)
_cell_angle_gamma                98.9370(10)
_cell_formula_units_Z            4
_cell_length_a                   13.32290(10)
_cell_length_b                   21.27950(10)
_cell_length_c                   21.37550(10)
_cell_measurement_reflns_used    72116
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      77.4710
_cell_measurement_theta_min      3.3150
_cell_volume                     5679.65(7)
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00  28.00   0.38    0.35    --  -38.50  86.00 -67.00  250
  2  ω    -10.00  76.64   0.38    0.35    --   49.06 -86.00 173.00  228
  3  ω     39.00 134.00   0.38    1.40    --  106.83 -86.00 173.00  250
  4  ω    102.00 173.82   0.38    1.40    --  106.83  86.00 -67.00  189
  5  ω   -101.00 -28.04   0.38    0.35    --  -38.50 -57.00 150.00  192
  6  ω     28.00  96.78   0.38    0.35    --   49.06-125.00-180.00  181
  7  ω     38.00 110.96   0.38    0.35    --   49.06  57.00  30.00  192
  8  ω     38.00 110.96   0.38    0.35    --   49.06  57.00 -60.00  192
  9  ω    102.00 169.64   0.38    1.40    --  106.83  45.00 -90.00  178
 10  ω    104.00 173.92   0.38    1.40    --  106.83  30.00 150.00  184
 11  ω     42.00 109.64   0.38    1.40    --  106.83 -45.00-120.00  178
 12  ω     39.00 104.74   0.38    1.40    --  106.83 -94.00 -30.00  173
 13  ω     39.00 108.92   0.38    1.40    --  106.83 -30.00 120.00  184
 14  ω     39.00 115.00   0.38    1.40    --  106.83 -15.00 120.00  200
 15  ω     44.00 120.00   0.38    1.40    --  106.83 -61.00-150.00  200
 16  ω     42.00 109.64   0.38    1.40    --  106.83 -45.00 -30.00  178
 17  ω     39.00 104.74   0.38    1.40    --  106.83 -94.00   0.00  173
 18  ω     39.00 104.74   0.38    1.40    --  106.83 -94.00 120.00  173
 19  ω     39.00 104.74   0.38    1.40    --  106.83 -94.00  60.00  173
 20  ω     39.00 104.74   0.38    1.40    --  106.83 -94.00 150.00  173
 21  ω     94.00 170.00   0.38    1.40    --  106.83  61.00-120.00  200
 22  ω     39.00 108.92   0.38    1.40    --  106.83 -30.00 -60.00  184
 23  ω     38.00 110.96   0.38    0.35    --   49.06  57.00   0.00  192
 24  ω     38.00 110.96   0.38    0.35    --   49.06  57.00-180.00  192
 25  ω     38.00 110.96   0.38    0.35    --   49.06  57.00-120.00  192
 26  ω     38.00 110.96   0.38    0.35    --   49.06  57.00 -90.00  192
 27  ω     38.00 110.96   0.38    0.35    --   49.06  57.00  90.00  192
 28  ω     38.00 110.96   0.38    0.35    --   49.06  57.00 120.00  192
 29  ω    104.00 173.92   0.38    1.40    --  106.83  30.00  90.00  184
 30  ω     94.00 170.00   0.38    1.40    --  106.83  61.00-150.00  200
 31  ω    104.00 173.92   0.38    1.40    --  106.83  30.00 120.00  184
 32  ω     99.00 175.00   0.38    1.40    --  106.83  15.00 -30.00  200
 33  ω    104.00 173.92   0.38    1.40    --  106.83  30.00  60.00  184
 34  ω     94.00 170.00   0.38    1.40    --  106.83  61.00   0.00  200
 35  ω     94.00 170.00   0.38    1.40    --  106.83  61.00 -30.00  200
 36  ω     94.00 170.00   0.38    1.40    --  106.83  61.00 150.00  200
 37  ω     99.00 175.00   0.38    1.40    --  106.83  15.00-150.00  200
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            98358
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.100
_diffrn_reflns_theta_min         3.300
_exptl_absorpt_coefficient_mu    0.709
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_description       block
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       0.00024(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1342
_refine_ls_number_reflns         22189
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0462P)²+3.7778P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1118
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20733
_reflns_number_total             22189
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02335a2.cif
_cod_data_source_block           compound_mg_2
_cod_depositor_comments
'Adding full bibliography for 7719777--7719779.cif.'
_cod_database_code               7719777
_shelx_shelxl_version_number     2019/3
_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   0.889
_shelx_estimated_absorpt_t_min   0.871
_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.a Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C26(H26A,H26B), C90(H90A,H90B), C30(H30A,H30B), C113(H11A,
 H11B), C117(H11C,H11D), C86(H86A,H86B), C59(H59A,H59B), C61(H61A,H61B),
 C28(H28A,H28B), C119(H11E,H11F), C88(H88A,H88B), C63(H63A,H63B), C115(H11J,
 H11K), C92(H92A,H92B), C65(H65A,H65B)
2.b Aromatic/amide H refined with riding coordinates:
 C50(H50), C6(H6A), C10(H10), C14(H14), C2(H2), C22(H22), C37(H37), C33(H33),
 C57(H57), C49(H49), C98(H98), C34(H34), C131(H131), C141(H141), C55(H55),
 C21(H21), C48(H48), C97(H97), C20(H20), C56(H56), C139(H139), C125(H125),
 C96(H96), C138(H138), C134(H134), C123(H123), C142(H142), C130(H130), C36(H36),
  C84(H84), C133(H133), C122(H122), C83(H83), C82(H82), C111(H111), C126(H126),
 C110(H110), C109(H109), C70(H70), C71(H71), C69(H69), C44(H44), C42(H42),
 C43(H43)
2.c Idealised Me refined as rotating group:
 C79(H79A,H79B,H79C), C78(H78A,H78B,H78C), C38(H38A,H38B,H38C), C51(H51A,H51B,
 H51C), C106(H10A,H10B,H10C), C105(H10D,H10E,H10F), C52(H52A,H52B,H52C),
 C25(H25A,H25B,H25C), C31(H31A,H31B,H31C), C91(H91A,H91B,H91C), C17(H17A,H17B,
 H17C), C27(H27A,H27B,H27C), C60(H60A,H60B,H60C), C120(H12A,H12B,H12C),
 C114(H11G,H11H,H11I), C128(H12D,H12E,H12F), C29(H29A,H29B,H29C), C144(H14A,
 H14B,H14C), C136(H13A,H13B,H13C), C87(H87A,H87B,H87C), C39(H39A,H39B,H39C),
 C89(H89A,H89B,H89C), C118(H11L,H11M,H11N), C64(H64A,H64B,H64C), C93(H93A,H93B,
 H93C), C62(H62A,H62B,H62C), C66(H66A,H66B,H66C), C116(H11O,H11P,H11Q)
;
_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
;
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
Mg3 Mg 0.38894(3) 0.46984(2) 0.96086(2) 0.01754(10) Uani 1 1 d . . . . .
Mg1 Mg 0.52649(4) 0.94749(2) 0.53870(2) 0.01907(10) Uani 1 1 d . . . . .
Mg4 Mg -0.04924(4) 0.05761(2) 0.97811(2) 0.01940(10) Uani 1 1 d . . . . .
Mg2 Mg 0.12266(4) 0.50722(2) 0.52200(2) 0.01977(10) Uani 1 1 d . . . . .
N7 N 0.24301(9) 0.48236(5) 0.96835(6) 0.0185(2) Uani 1 1 d . . . . .
N8 N 0.33063(9) 0.40041(5) 0.87843(6) 0.0193(2) Uani 1 1 d . . . . .
N9 N 0.51073(9) 0.53538(6) 0.94581(6) 0.0209(2) Uani 1 1 d . . . . .
N11 N -0.00450(10) 0.13427(5) 0.93388(6) 0.0213(2) Uani 1 1 d . . . . .
N5 N 0.24775(9) 0.58567(5) 0.55789(6) 0.0211(2) Uani 1 1 d . . . . .
N4 N 0.22669(10) 0.44426(6) 0.51817(6) 0.0217(2) Uani 1 1 d . . . . .
N2 N 0.60941(10) 0.87623(6) 0.52810(6) 0.0221(2) Uani 1 1 d . . . . .
N1 N 0.49580(10) 0.92283(5) 0.62229(6) 0.0223(2) Uani 1 1 d . . . . .
N10 N -0.18210(10) 0.09251(6) 0.98713(6) 0.0227(2) Uani 1 1 d . . . . .
N6 N -0.00017(10) 0.49052(6) 0.43141(6) 0.0252(3) Uani 1 1 d . . . . .
N3 N 0.57728(10) 1.04714(6) 0.55432(6) 0.0242(3) Uani 1 1 d . . . . .
N12 N 0.03486(10) 0.03347(6) 1.06807(6) 0.0217(2) Uani 1 1 d . . . . .
C18 C 0.22423(10) 0.53971(6) 1.00290(7) 0.0206(3) Uani 1 1 d . . . . .
C12 C 0.48872(11) 0.59364(7) 0.92541(7) 0.0217(3) Uani 1 1 d . . . . .
C13 C -0.07758(12) 0.16334(6) 0.89926(7) 0.0223(3) Uani 1 1 d . . . . .
C5 C 0.33042(12) 0.45989(7) 0.54942(7) 0.0222(3) Uani 1 1 d . . . . .
C46 C 0.38434(11) 0.39575(6) 0.82829(7) 0.0204(3) Uani 1 1 d . . . . .
C107 C 0.68954(12) 0.88215(7) 0.49449(7) 0.0240(3) Uani 1 1 d . . . . .
C19 C 0.18692(11) 0.58668(7) 0.96617(8) 0.0238(3) Uani 1 1 d . . . . .
C3 C 0.49347(12) 0.86243(7) 0.63297(7) 0.0235(3) Uani 1 1 d . . . . .
C11 C 0.16311(11) 0.43127(6) 0.94565(7) 0.0199(3) Uani 1 1 d . . . . .
C50 C 0.51127(12) 0.35669(7) 0.78014(7) 0.0247(3) Uani 1 1 d . . . . .
H50 H 0.560730 0.329159 0.779103 0.030 Uiso 1 1 calc R U . . .
C7 C 0.34621(11) 0.57932(7) 0.58816(7) 0.0221(3) Uani 1 1 d . . . . .
C6 C 0.38206(11) 0.52070(7) 0.58709(7) 0.0226(3) Uani 1 1 d . . . . .
H6A H 0.450964 0.522417 0.615926 0.027 Uiso 1 1 calc R U . . .
C10 C 0.16447(11) 0.37544(7) 0.90373(7) 0.0226(3) Uani 1 1 d . . . . .
H10 H 0.109197 0.339735 0.899612 0.027 Uiso 1 1 calc R U . . .
C15 C -0.22521(12) 0.13235(7) 0.94978(7) 0.0236(3) Uani 1 1 d . . . . .
C14 C -0.18091(12) 0.15932(7) 0.90396(7) 0.0232(3) Uani 1 1 d . . . . .
H14 H -0.227412 0.177166 0.871972 0.028 Uiso 1 1 calc R U . . .
C16 C 0.10857(12) 0.08306(6) 1.11589(7) 0.0224(3) Uani 1 1 d . . . . .
C1 C 0.58481(12) 0.82183(7) 0.55036(7) 0.0236(3) Uani 1 1 d . . . . .
C80 C 0.23097(11) 0.65013(7) 0.55093(7) 0.0229(3) Uani 1 1 d . . . . .
C94 C 0.48613(12) 0.97031(7) 0.67330(7) 0.0232(3) Uani 1 1 d . . . . .
C23 C 0.24794(11) 0.55032(7) 1.07185(7) 0.0227(3) Uani 1 1 d . . . . .
C32 C 0.45641(11) 0.35435(7) 0.82741(7) 0.0217(3) Uani 1 1 d . . . . .
C4 C 0.68353(12) 1.08208(7) 0.57898(7) 0.0253(3) Uani 1 1 d . . . . .
C85 C 0.26028(12) 0.67831(7) 0.50030(8) 0.0273(3) Uani 1 1 d . . . . .
C47 C 0.36561(12) 0.43740(7) 0.78150(7) 0.0242(3) Uani 1 1 d . . . . .
C2 C 0.52373(12) 0.81476(7) 0.59408(7) 0.0247(3) Uani 1 1 d . . . . .
H2 H 0.499119 0.771506 0.598106 0.030 Uiso 1 1 calc R U . . .
C53 C 0.10480(12) 0.15928(7) 0.93911(7) 0.0224(3) Uani 1 1 d . . . . .
C67 C 0.18874(12) 0.38452(7) 0.47198(7) 0.0244(3) Uani 1 1 d . . . . .
C58 C 0.15994(12) 0.12747(7) 0.90224(7) 0.0247(3) Uani 1 1 d . . . . .
C9 C 0.23499(11) 0.36405(6) 0.86678(7) 0.0217(3) Uani 1 1 d . . . . .
C54 C 0.15696(12) 0.21617(7) 0.98559(7) 0.0260(3) Uani 1 1 d . . . . .
C22 C 0.23776(12) 0.60960(7) 1.10366(8) 0.0264(3) Uani 1 1 d . . . . .
H22 H 0.254378 0.617642 1.150361 0.032 Uiso 1 1 calc R U . . .
C99 C 0.58061(13) 1.00493(7) 0.72032(7) 0.0255(3) Uani 1 1 d . . . . .
C37 C 0.51206(13) 0.61538(8) 0.87081(8) 0.0284(3) Uani 1 1 d . . . . .
H37 H 0.546378 0.590837 0.845965 0.034 Uiso 1 1 calc R U . . .
C81 C 0.18344(12) 0.68307(7) 0.59202(8) 0.0250(3) Uani 1 1 d . . . . .
C33 C 0.43916(12) 0.63208(7) 0.96035(8) 0.0263(3) Uani 1 1 d . . . . .
H33 H 0.422399 0.618692 0.997773 0.032 Uiso 1 1 calc R U . . .
C8 C 0.01656(11) 0.52444(7) 0.38163(7) 0.0251(3) Uani 1 1 d . . . . .
C95 C 0.38698(13) 0.98332(7) 0.67505(7) 0.0260(3) Uani 1 1 d . . . . .
C140 C 0.25031(13) 0.18860(7) 1.20769(8) 0.0290(3) Uani 1 1 d . . . . .
C57 C 0.26821(13) 0.15161(7) 0.91372(8) 0.0296(3) Uani 1 1 d . . . . .
H57 H 0.306765 0.130039 0.889494 0.035 Uiso 1 1 calc R U . . .
C49 C 0.49516(13) 0.39806(8) 0.73498(8) 0.0286(3) Uani 1 1 d . . . . .
H49 H 0.534006 0.399276 0.703706 0.034 Uiso 1 1 calc R U . . .
C108 C 0.66230(12) 0.87024(7) 0.42542(7) 0.0248(3) Uani 1 1 d . . . . .
C98 C 0.57379(14) 1.05312(7) 0.76861(8) 0.0295(3) Uani 1 1 d . . . . .
H98 H 0.636790 1.077005 0.800488 0.035 Uiso 1 1 calc R U . . .
C34 C 0.41389(13) 0.68896(7) 0.94197(8) 0.0313(3) Uani 1 1 d . . . . .
H34 H 0.380617 0.713922 0.967186 0.038 Uiso 1 1 calc R U . . .
C79 C 0.40237(12) 0.41190(7) 0.54461(8) 0.0279(3) Uani 1 1 d . . . . .
H79A H 0.469272 0.425801 0.580292 0.042 Uiso 1 1 calc R U . . .
H79B H 0.417163 0.409764 0.501994 0.042 Uiso 1 1 calc R U . . .
H79C H 0.367129 0.369155 0.548431 0.042 Uiso 1 1 calc R U . . .
C131 C 0.82031(13) 1.16541(7) 0.65557(8) 0.0303(3) Uani 1 1 d . . . . .
H131 H 0.840351 1.198715 0.692975 0.036 Uiso 1 1 calc R U . . .
C141 C 0.16940(13) 0.15072(8) 1.22391(8) 0.0298(3) Uani 1 1 d . . . . .
H141 H 0.161432 0.160449 1.266652 0.036 Uiso 1 1 calc R U . . .
C24 C 0.15991(13) 0.57345(7) 0.89191(8) 0.0287(3) Uani 1 1 d . . . . .
H24A H 0.110999 0.531030 0.875496 0.034 Uiso 1 1 calc R U . . .
H24B H 0.225985 0.569915 0.880109 0.034 Uiso 1 1 calc R U . . .
C55 C 0.26446(13) 0.23872(7) 0.99476(8) 0.0297(3) Uani 1 1 d . . . . .
H55 H 0.300355 0.276925 1.025506 0.036 Uiso 1 1 calc R U . . .
C21 C 0.20399(12) 0.65644(7) 1.06822(8) 0.0292(3) Uani 1 1 d . . . . .
H21 H 0.198722 0.696590 1.090612 0.035 Uiso 1 1 calc R U . . .
C48 C 0.42196(13) 0.43795(7) 0.73537(7) 0.0278(3) Uani 1 1 d . . . . .
H48 H 0.410269 0.465904 0.703791 0.033 Uiso 1 1 calc R U . . .
C26 C 0.28253(12) 0.50017(7) 1.11305(7) 0.0263(3) Uani 1 1 d . . . . .
H26A H 0.356269 0.516740 1.141709 0.032 Uiso 1 1 calc R U . . .
H26B H 0.282638 0.460704 1.083382 0.032 Uiso 1 1 calc R U . . .
C97 C 0.47566(14) 1.06644(7) 0.77043(8) 0.0303(3) Uani 1 1 d . . . . .
H97 H 0.471849 1.099346 0.803441 0.036 Uiso 1 1 calc R U . . .
C20 C 0.17777(12) 0.64490(7) 0.99999(8) 0.0276(3) Uani 1 1 d . . . . .
H20 H 0.153237 0.677025 0.975901 0.033 Uiso 1 1 calc R U . . .
C90 C 0.13785(14) 0.32573(7) 0.55965(9) 0.0322(4) Uani 1 1 d . . . . .
H90A H 0.065588 0.303868 0.557741 0.039 Uiso 1 1 calc R U . . .
H90B H 0.150222 0.370299 0.583744 0.039 Uiso 1 1 calc R U . . .
C56 C 0.32001(13) 0.20627(8) 0.95969(8) 0.0314(3) Uani 1 1 d . . . . .
H56 H 0.393861 0.221680 0.967308 0.038 Uiso 1 1 calc R U . . .
C78 C 0.43026(13) 0.63797(7) 0.62620(8) 0.0300(3) Uani 1 1 d . . . . .
H78A H 0.469358 0.654939 0.597069 0.045 Uiso 1 1 calc R U . . .
H78B H 0.479709 0.625582 0.663517 0.045 Uiso 1 1 calc R U . . .
H78C H 0.395996 0.671268 0.642597 0.045 Uiso 1 1 calc R U . . .
C139 C 0.26107(13) 0.17130(7) 1.14517(8) 0.0299(3) Uani 1 1 d . . . . .
H139 H 0.317021 0.195318 1.133018 0.036 Uiso 1 1 calc R U . . .
C112 C 0.79601(13) 0.90492(8) 0.53262(8) 0.0312(3) Uani 1 1 d . . . . .
C125 C 0.03777(13) 0.53008(8) 0.27302(8) 0.0312(3) Uani 1 1 d . . . . .
H125 H 0.038039 0.508177 0.231652 0.037 Uiso 1 1 calc R U . . .
C96 C 0.38396(14) 1.03202(7) 0.72447(8) 0.0284(3) Uani 1 1 d . . . . .
H96 H 0.317317 1.041454 0.726295 0.034 Uiso 1 1 calc R U . . .
C40 C -0.23099(13) 0.07267(7) 1.03562(8) 0.0277(3) Uani 1 1 d . . . . .
C30 C 0.47645(13) 0.30736(7) 0.87491(7) 0.0254(3) Uani 1 1 d . . . . .
H30A H 0.428567 0.309833 0.903002 0.030 Uiso 1 1 calc R U . . .
H30B H 0.550506 0.320516 0.904051 0.030 Uiso 1 1 calc R U . . .
C38 C 0.06108(12) 0.43270(7) 0.96365(8) 0.0272(3) Uani 1 1 d . . . . .
H38A H 0.026579 0.465935 0.943724 0.041 Uiso 1 1 calc R U . . .
H38B H 0.077205 0.442610 1.011706 0.041 Uiso 1 1 calc R U . . .
H38C H 0.013360 0.390498 0.947181 0.041 Uiso 1 1 calc R U . . .
C68 C 0.14254(12) 0.32866(7) 0.49034(8) 0.0276(3) Uani 1 1 d . . . . .
C138 C 0.19185(13) 0.11973(7) 1.10020(8) 0.0275(3) Uani 1 1 d . . . . .
H138 H 0.201407 0.109247 1.057994 0.033 Uiso 1 1 calc R U . . .
C134 C 0.75898(14) 1.06819(8) 0.54840(8) 0.0317(3) Uani 1 1 d . . . . .
H134 H 0.739256 1.034153 0.511678 0.038 Uiso 1 1 calc R U . . .
C132 C 0.89563(13) 1.15309(7) 0.62461(8) 0.0296(3) Uani 1 1 d . . . . .
C123 C 0.05563(13) 0.62724(8) 0.34614(8) 0.0310(3) Uani 1 1 d . . . . .
H123 H 0.067867 0.673032 0.355673 0.037 Uiso 1 1 calc R U . . .
C72 C 0.19729(13) 0.38483(8) 0.40766(8) 0.0315(3) Uani 1 1 d . . . . .
C142 C 0.09992(13) 0.09907(7) 1.17944(7) 0.0262(3) Uani 1 1 d . . . . .
H142 H 0.045649 0.074183 1.192313 0.031 Uiso 1 1 calc R U . . .
C51 C -0.04830(13) 0.20587(7) 0.85242(8) 0.0295(3) Uani 1 1 d . . . . .
H51A H -0.023247 0.180796 0.820241 0.044 Uiso 1 1 calc R U . . .
H51B H 0.008188 0.242528 0.877413 0.044 Uiso 1 1 calc R U . . .
H51C H -0.110884 0.221821 0.829304 0.044 Uiso 1 1 calc R U . . .
C130 C 0.71695(13) 1.13098(7) 0.63398(8) 0.0284(3) Uani 1 1 d . . . . .
H130 H 0.667920 1.140771 0.656969 0.034 Uiso 1 1 calc R U . . .
C36 C 0.48546(14) 0.67268(8) 0.85249(8) 0.0335(4) Uani 1 1 d . . . . .
H36 H 0.501604 0.686303 0.814983 0.040 Uiso 1 1 calc R U . . .
C106 C 0.46155(15) 0.84198(8) 0.69137(9) 0.0332(4) Uani 1 1 d . . . . .
H10A H 0.446363 0.794746 0.685801 0.050 Uiso 1 1 calc R U . . .
H10B H 0.397896 0.858417 0.694228 0.050 Uiso 1 1 calc R U . . .
H10C H 0.519723 0.859526 0.731901 0.050 Uiso 1 1 calc R U . . .
C113 C 0.54958(13) 0.84357(8) 0.38285(8) 0.0287(3) Uani 1 1 d . . . . .
H11A H 0.526002 0.875138 0.354418 0.034 Uiso 1 1 calc R U . . .
H11B H 0.502916 0.838639 0.411697 0.034 Uiso 1 1 calc R U . . .
C84 C 0.23846(13) 0.73914(8) 0.49113(8) 0.0321(3) Uani 1 1 d . . . . .
H84 H 0.257571 0.758685 0.457223 0.039 Uiso 1 1 calc R U . . .
C117 C 0.28398(14) 0.94620(8) 0.62653(8) 0.0333(4) Uani 1 1 d . . . . .
H11C H 0.299958 0.912410 0.596677 0.040 Uiso 1 1 calc R U . . .
H11D H 0.250109 0.976003 0.599310 0.040 Uiso 1 1 calc R U . . .
C124 C 0.05790(12) 0.59723(8) 0.28497(8) 0.0295(3) Uani 1 1 d . . . . .
C86 C 0.15845(13) 0.65751(7) 0.65013(8) 0.0288(3) Uani 1 1 d . . . . .
H86A H 0.165021 0.611623 0.647303 0.035 Uiso 1 1 calc R U . . .
H86B H 0.084025 0.659727 0.648199 0.035 Uiso 1 1 calc R U . . .
C35 C 0.43591(13) 0.71051(7) 0.88760(8) 0.0328(4) Uani 1 1 d . . . . .
C133 C 0.86301(14) 1.10314(8) 0.57045(9) 0.0335(4) Uani 1 1 d . . . . .
H133 H 0.912705 1.092788 0.548224 0.040 Uiso 1 1 calc R U . . .
C122 C 0.03590(12) 0.59174(8) 0.39337(8) 0.0276(3) Uani 1 1 d . . . . .
H122 H 0.035565 0.613780 0.434669 0.033 Uiso 1 1 calc R U . . .
C41 C -0.19596(14) 0.10892(8) 1.09978(8) 0.0322(4) Uani 1 1 d . . . . .
C59 C 0.09515(14) 0.24960(7) 1.02472(8) 0.0317(3) Uani 1 1 d . . . . .
H59A H 0.063921 0.218013 1.048080 0.038 Uiso 1 1 calc R U . . .
H59B H 0.035570 0.262543 0.993371 0.038 Uiso 1 1 calc R U . . .
C61 C 0.10566(13) 0.06912(7) 0.84901(8) 0.0288(3) Uani 1 1 d . . . . .
H61A H 0.029537 0.058555 0.846617 0.035 Uiso 1 1 calc R U . . .
H61B H 0.137787 0.031691 0.861107 0.035 Uiso 1 1 calc R U . . .
C83 C 0.18931(14) 0.77147(7) 0.53080(9) 0.0334(4) Uani 1 1 d . . . . .
H83 H 0.173884 0.812570 0.523543 0.040 Uiso 1 1 calc R U . . .
C82 C 0.16285(13) 0.74395(7) 0.58075(8) 0.0308(3) Uani 1 1 d . . . . .
H82 H 0.130017 0.766692 0.608076 0.037 Uiso 1 1 calc R U . . .
C111 C 0.87273(14) 0.91806(9) 0.50053(9) 0.0360(4) Uani 1 1 d . . . . .
H111 H 0.944783 0.933813 0.525848 0.043 Uiso 1 1 calc R U . . .
C105 C 0.62697(14) 0.76304(7) 0.52991(8) 0.0308(3) Uani 1 1 d . . . . .
H10D H 0.704375 0.771345 0.549102 0.046 Uiso 1 1 calc R U . . .
H10E H 0.609094 0.753863 0.481725 0.046 Uiso 1 1 calc R U . . .
H10F H 0.594752 0.725857 0.545662 0.046 Uiso 1 1 calc R U . . .
C52 C -0.32646(13) 0.15328(8) 0.95619(8) 0.0302(3) Uani 1 1 d . . . . .
H52A H -0.347562 0.182001 0.924538 0.045 Uiso 1 1 calc R U . . .
H52B H -0.313880 0.176171 1.001047 0.045 Uiso 1 1 calc R U . . .
H52C H -0.383260 0.115155 0.947108 0.045 Uiso 1 1 calc R U . . .
C126 C 0.01728(12) 0.49419(8) 0.31987(8) 0.0288(3) Uani 1 1 d . . . . .
H126 H 0.003527 0.448391 0.309875 0.035 Uiso 1 1 calc R U . . .
C110 C 0.84617(14) 0.90859(8) 0.43207(9) 0.0342(4) Uani 1 1 d . . . . .
H110 H 0.899215 0.919137 0.410902 0.041 Uiso 1 1 calc R U . . .
C109 C 0.74224(13) 0.88380(8) 0.39518(8) 0.0298(3) Uani 1 1 d . . . . .
H109 H 0.724626 0.875781 0.348431 0.036 Uiso 1 1 calc R U . . .
C28 C 0.28481(13) 0.48012(8) 0.78266(8) 0.0291(3) Uani 1 1 d . . . . .
H28A H 0.215395 0.452130 0.777487 0.035 Uiso 1 1 calc R U . . .
H28B H 0.306579 0.507767 0.826627 0.035 Uiso 1 1 calc R U . . .
C25 C 0.10909(15) 0.62333(8) 0.85590(9) 0.0365(4) Uani 1 1 d . . . . .
H25A H 0.158668 0.665030 0.869089 0.055 Uiso 1 1 calc R U . . .
H25B H 0.043667 0.627698 0.867210 0.055 Uiso 1 1 calc R U . . .
H25C H 0.092208 0.609376 0.808214 0.055 Uiso 1 1 calc R U . . .
C119 C 0.68593(13) 0.98907(7) 0.71714(8) 0.0301(3) Uani 1 1 d . . . . .
H11E H 0.692151 0.992663 0.672530 0.036 Uiso 1 1 calc R U . . .
H11F H 0.685153 0.943479 0.722655 0.036 Uiso 1 1 calc R U . . .
C88 C 0.31271(14) 0.64179(9) 0.45690(9) 0.0347(4) Uani 1 1 d . . . . .
H88A H 0.263103 0.600916 0.433690 0.042 Uiso 1 1 calc R U . . .
H88B H 0.376800 0.630436 0.485566 0.042 Uiso 1 1 calc R U . . .
C31 C 0.45927(15) 0.23744(8) 0.84105(9) 0.0332(4) Uani 1 1 d . . . . .
H31A H 0.470721 0.209415 0.874447 0.050 Uiso 1 1 calc R U . . .
H31B H 0.509641 0.233931 0.815413 0.050 Uiso 1 1 calc R U . . .
H31C H 0.386438 0.224129 0.811561 0.050 Uiso 1 1 calc R U . . .
C63 C -0.11276(15) 0.17014(8) 1.11502(8) 0.0357(4) Uani 1 1 d . . . . .
H63A H -0.140512 0.199783 1.085304 0.043 Uiso 1 1 calc R U . . .
H63B H -0.049003 0.159130 1.104457 0.043 Uiso 1 1 calc R U . . .
C45 C -0.31169(14) 0.01713(8) 1.01721(10) 0.0356(4) Uani 1 1 d . . . . .
C70 C 0.10701(14) 0.27292(9) 0.37861(9) 0.0416(4) Uani 1 1 d . . . . .
H70 H 0.077639 0.234909 0.346459 0.050 Uiso 1 1 calc R U . . .
C91 C 0.21895(15) 0.29020(10) 0.59816(10) 0.0421(4) Uani 1 1 d . . . . .
H91A H 0.207882 0.286962 0.641250 0.063 Uiso 1 1 calc R U . . .
H91B H 0.291001 0.314088 0.604415 0.063 Uiso 1 1 calc R U . . .
H91C H 0.209939 0.246778 0.573483 0.063 Uiso 1 1 calc R U . . .
C71 C 0.15490(15) 0.32821(9) 0.36147(9) 0.0394(4) Uani 1 1 d . . . . .
H71 H 0.158904 0.327538 0.317693 0.047 Uiso 1 1 calc R U . . .
C69 C 0.10190(13) 0.27293(8) 0.44205(9) 0.0364(4) Uani 1 1 d . . . . .
H69 H 0.070244 0.234457 0.453376 0.044 Uiso 1 1 calc R U . . .
C17 C 0.19482(13) 0.30805(8) 0.80991(9) 0.0333(4) Uani 1 1 d . . . . .
H17A H 0.247966 0.280609 0.812562 0.050 Uiso 1 1 calc R U . . .
H17B H 0.182219 0.324545 0.768160 0.050 Uiso 1 1 calc R U . . .
H17C H 0.128237 0.282712 0.812141 0.050 Uiso 1 1 calc R U . . .
C27 C 0.21121(16) 0.48235(9) 1.15621(9) 0.0376(4) Uani 1 1 d . . . . .
H27A H 0.214517 0.520540 1.187860 0.056 Uiso 1 1 calc R U . . .
H27B H 0.235713 0.448423 1.180095 0.056 Uiso 1 1 calc R U . . .
H27C H 0.137737 0.466697 1.128316 0.056 Uiso 1 1 calc R U . . .
C60 C 0.15857(15) 0.30900(8) 1.07513(9) 0.0384(4) Uani 1 1 d . . . . .
H60A H 0.215628 0.296601 1.108042 0.058 Uiso 1 1 calc R U . . .
H60B H 0.111437 0.327556 1.097015 0.058 Uiso 1 1 calc R U . . .
H60C H 0.189449 0.341045 1.052761 0.058 Uiso 1 1 calc R U . . .
C120 C 0.78452(14) 1.03063(8) 0.76749(9) 0.0359(4) Uani 1 1 d . . . . .
H12A H 0.848133 1.017209 0.760162 0.054 Uiso 1 1 calc R U . . .
H12B H 0.782130 1.025442 0.812033 0.054 Uiso 1 1 calc R U . . .
H12C H 0.786841 1.076019 0.762717 0.054 Uiso 1 1 calc R U . . .
C114 C 0.53565(15) 0.77868(9) 0.33924(9) 0.0395(4) Uani 1 1 d . . . . .
H11G H 0.581581 0.782986 0.310471 0.059 Uiso 1 1 calc R U . . .
H11H H 0.461315 0.764925 0.312226 0.059 Uiso 1 1 calc R U . . .
H11I H 0.555113 0.746435 0.367013 0.059 Uiso 1 1 calc R U . . .
C115 C 0.82265(15) 0.91546(11) 0.60711(9) 0.0444(4) Uani 1 1 d . . . . .
H11J H 0.788371 0.950601 0.620868 0.053 Uiso 1 1 calc R U . . .
H11K H 0.790204 0.875736 0.619816 0.053 Uiso 1 1 calc R U . . .
C128 C 0.08526(15) 0.63638(10) 0.23530(9) 0.0397(4) Uani 1 1 d . . . . .
H12D H 0.056858 0.610329 0.191055 0.060 Uiso 1 1 calc R U . . .
H12E H 0.162684 0.649112 0.246057 0.060 Uiso 1 1 calc R U . . .
H12F H 0.053984 0.675091 0.236563 0.060 Uiso 1 1 calc R U . . .
C29 C 0.26922(14) 0.52330(8) 0.73080(9) 0.0345(4) Uani 1 1 d . . . . .
H29A H 0.336769 0.552286 0.735942 0.052 Uiso 1 1 calc R U . . .
H29B H 0.215989 0.548876 0.736085 0.052 Uiso 1 1 calc R U . . .
H29C H 0.244803 0.496645 0.686820 0.052 Uiso 1 1 calc R U . . .
C144 C 0.32047(15) 0.24761(8) 1.25442(9) 0.0386(4) Uani 1 1 d . . . . .
H14A H 0.320468 0.243696 1.299635 0.058 Uiso 1 1 calc R U . . .
H14B H 0.293333 0.286181 1.242635 0.058 Uiso 1 1 calc R U . . .
H14C H 0.393152 0.251284 1.251338 0.058 Uiso 1 1 calc R U . . .
C136 C 1.00741(14) 1.19233(9) 0.64712(10) 0.0417(4) Uani 1 1 d . . . . .
H13A H 1.057103 1.165428 0.666190 0.063 Uiso 1 1 calc R U . . .
H13B H 1.012107 1.229457 0.680430 0.063 Uiso 1 1 calc R U . . .
H13C H 1.025612 1.207591 0.609349 0.063 Uiso 1 1 calc R U . . .
C92 C 0.25358(15) 0.44564(9) 0.39149(9) 0.0375(4) Uani 1 1 d . . . . .
H92A H 0.324734 0.459263 0.424240 0.045 Uiso 1 1 calc R U . . .
H92B H 0.213264 0.480232 0.396988 0.045 Uiso 1 1 calc R U . . .
C44 C -0.35510(16) -0.00280(10) 1.06601(12) 0.0468(5) Uani 1 1 d . . . . .
H44 H -0.409062 -0.040556 1.055390 0.056 Uiso 1 1 calc R U . . .
C65 C -0.35165(15) -0.01609(9) 0.94561(10) 0.0415(4) Uani 1 1 d . . . . .
H65A H -0.390045 0.012694 0.919198 0.050 Uiso 1 1 calc R U . . .
H65B H -0.289232 -0.021055 0.930112 0.050 Uiso 1 1 calc R U . . .
C42 C -0.24243(17) 0.08704(10) 1.14627(10) 0.0440(5) Uani 1 1 d . . . . .
H42 H -0.220088 0.110470 1.189998 0.053 Uiso 1 1 calc R U . . .
C87 C 0.23249(17) 0.69557(8) 0.71588(9) 0.0415(4) Uani 1 1 d . . . . .
H87A H 0.211576 0.678710 0.752164 0.062 Uiso 1 1 calc R U . . .
H87B H 0.227573 0.741232 0.718430 0.062 Uiso 1 1 calc R U . . .
H87C H 0.305816 0.691180 0.719233 0.062 Uiso 1 1 calc R U . . .
C43 C -0.32025(17) 0.03198(11) 1.12982(11) 0.0504(5) Uani 1 1 d . . . . .
H43 H -0.350365 0.017652 1.162388 0.060 Uiso 1 1 calc R U . . .
C39 C 0.40486(18) 0.77219(8) 0.86771(10) 0.0471(5) Uani 1 1 d . . . . .
H39A H 0.327422 0.765267 0.849328 0.071 Uiso 1 1 calc R U . . .
H39B H 0.438537 0.784824 0.834434 0.071 Uiso 1 1 calc R U . . .
H39C H 0.428478 0.806489 0.906464 0.071 Uiso 1 1 calc R U . . .
C89 C 0.34526(16) 0.67760(10) 0.40576(10) 0.0438(4) Uani 1 1 d . . . . .
H89A H 0.394826 0.718126 0.427969 0.066 Uiso 1 1 calc R U . . .
H89B H 0.282020 0.687010 0.375346 0.066 Uiso 1 1 calc R U . . .
H89C H 0.379887 0.650719 0.381030 0.066 Uiso 1 1 calc R U . . .
C118 C 0.20528(16) 0.91431(10) 0.65939(11) 0.0495(5) Uani 1 1 d . . . . .
H11L H 0.140816 0.890597 0.625391 0.074 Uiso 1 1 calc R U . . .
H11M H 0.186811 0.947580 0.687732 0.074 Uiso 1 1 calc R U . . .
H11N H 0.237847 0.884328 0.686075 0.074 Uiso 1 1 calc R U . . .
C64 C -0.07827(18) 0.20636(11) 1.18602(9) 0.0516(5) Uani 1 1 d . . . . .
H64A H -0.052176 0.177418 1.216316 0.077 Uiso 1 1 calc R U . . .
H64B H -0.139084 0.221270 1.196051 0.077 Uiso 1 1 calc R U . . .
H64C H -0.021465 0.243593 1.191169 0.077 Uiso 1 1 calc R U . . .
C93 C 0.26775(18) 0.44060(11) 0.32306(10) 0.0506(5) Uani 1 1 d . . . . .
H93A H 0.304634 0.482349 0.317888 0.076 Uiso 1 1 calc R U . . .
H93B H 0.197909 0.428534 0.289874 0.076 Uiso 1 1 calc R U . . .
H93C H 0.309849 0.407654 0.317246 0.076 Uiso 1 1 calc R U . . .
C62 C 0.11486(18) 0.08002(10) 0.78123(10) 0.0497(5) Uani 1 1 d . . . . .
H62A H 0.190068 0.090410 0.783248 0.075 Uiso 1 1 calc R U . . .
H62B H 0.080541 0.115891 0.768154 0.075 Uiso 1 1 calc R U . . .
H62C H 0.079854 0.040762 0.748838 0.075 Uiso 1 1 calc R U . . .
C66 C -0.42431(16) -0.08174(9) 0.93133(13) 0.0520(5) Uani 1 1 d . . . . .
H66A H -0.387973 -0.110861 0.957448 0.078 Uiso 1 1 calc R U . . .
H66B H -0.442491 -0.099536 0.884316 0.078 Uiso 1 1 calc R U . . .
H66C H -0.489413 -0.077260 0.942990 0.078 Uiso 1 1 calc R U . . .
C116 C 0.93613(18) 0.93169(16) 0.64470(11) 0.0724(8) Uani 1 1 d . . . . .
H11O H 0.971625 0.897349 0.632005 0.109 Uiso 1 1 calc R U . . .
H11P H 0.943508 0.935988 0.691973 0.109 Uiso 1 1 calc R U . . .
H11Q H 0.968824 0.972556 0.635158 0.109 Uiso 1 1 calc R U . . .
H12 H -0.0146(17) 0.0201(10) 1.0846(10) 0.037(5) Uiso 1 1 d . . . . .
H6 H -0.0074(16) 0.4489(11) 0.4169(10) 0.040(5) Uiso 1 1 d . . . . .
H3 H 0.5412(16) 1.0609(10) 0.5848(10) 0.038(5) Uiso 1 1 d . . . . .
H9 H 0.5356(15) 0.5143(9) 0.9162(10) 0.034(5) Uiso 1 1 d . . . . .
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_
_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
N7 Mg3 Mg3 133.71(4) . 2_667 ?
N7 Mg3 N9 109.92(5) . 2_667 ?
N7 Mg3 N9 129.73(5) . . ?
N8 Mg3 Mg3 130.99(4) . 2_667 ?
N8 Mg3 N7 95.30(5) . . ?
N8 Mg3 N9 129.06(5) . 2_667 ?
N8 Mg3 N9 107.32(5) . . ?
N9 Mg3 Mg3 45.14(4) . 2_667 ?
N9 Mg3 Mg3 44.68(3) 2_667 2_667 ?
N9 Mg3 N9 89.82(5) . 2_667 ?
N2 Mg1 Mg1 132.66(4) . 2_676 ?
N2 Mg1 N1 94.32(5) . . ?
N2 Mg1 N3 129.39(6) . . ?
N2 Mg1 N3 109.57(5) . 2_676 ?
N1 Mg1 Mg1 133.01(4) . 2_676 ?
N1 Mg1 N3 131.14(6) . 2_676 ?
N1 Mg1 N3 108.17(5) . . ?
N3 Mg1 Mg1 43.96(3) 2_676 2_676 ?
N3 Mg1 Mg1 45.04(4) . 2_676 ?
N3 Mg1 N3 89.00(5) . 2_676 ?
N11 Mg4 Mg4 134.69(4) . 2_557 ?
N11 Mg4 N12 114.16(5) . 2_557 ?
N11 Mg4 N12 127.83(5) . . ?
N10 Mg4 Mg4 134.10(4) . 2_557 ?
N10 Mg4 N11 91.10(5) . . ?
N10 Mg4 N12 130.75(5) . 2_557 ?
N10 Mg4 N12 110.95(5) . . ?
N12 Mg4 Mg4 43.57(3) . 2_557 ?
N12 Mg4 Mg4 43.23(3) 2_557 2_557 ?
N12 Mg4 N12 86.80(5) . 2_557 ?
N5 Mg2 Mg2 133.68(4) . 2_566 ?
N5 Mg2 N4 91.49(5) . . ?
N5 Mg2 N6 127.24(5) . . ?
N5 Mg2 N6 113.75(5) . 2_566 ?
N4 Mg2 Mg2 134.56(4) . 2_566 ?
N4 Mg2 N6 110.20(5) . . ?
N4 Mg2 N6 132.61(5) . 2_566 ?
N6 Mg2 Mg2 43.33(3) . 2_566 ?
N6 Mg2 Mg2 43.02(4) 2_566 2_566 ?
N6 Mg2 N6 86.35(5) . 2_566 ?
C18 N7 Mg3 124.24(9) . . ?
C11 N7 Mg3 117.07(9) . . ?
C11 N7 C18 118.29(11) . . ?
C46 N8 Mg3 121.42(9) . . ?
C9 N8 Mg3 119.14(9) . . ?
C9 N8 C46 118.91(11) . . ?
Mg3 N9 Mg3 90.18(5) . 2_667 ?
Mg3 N9 H9 107.1(13) . . ?
Mg3 N9 H9 106.1(12) 2_667 . ?
C12 N9 Mg3 123.76(9) . 2_667 ?
C12 N9 Mg3 119.07(9) . . ?
C12 N9 H9 108.5(12) . . ?
C13 N11 Mg4 120.50(10) . . ?
C13 N11 C53 116.92(12) . . ?
C53 N11 Mg4 122.57(9) . . ?
C7 N5 Mg2 122.22(9) . . ?
C7 N5 C80 117.14(12) . . ?
C80 N5 Mg2 120.65(9) . . ?
C5 N4 Mg2 123.33(9) . . ?
C5 N4 C67 117.34(12) . . ?
C67 N4 Mg2 118.66(9) . . ?
C107 N2 Mg1 121.60(9) . . ?
C1 N2 Mg1 118.66(10) . . ?
C1 N2 C107 119.66(12) . . ?
C3 N1 Mg1 119.55(10) . . ?
C3 N1 C94 118.31(12) . . ?
C94 N1 Mg1 121.89(9) . . ?
C15 N10 Mg4 123.01(10) . . ?
C15 N10 C40 117.89(12) . . ?
C40 N10 Mg4 119.10(9) . . ?
Mg2 N6 Mg2 93.65(5) . 2_566 ?
Mg2 N6 H6 103.5(13) . . ?
Mg2 N6 H6 102.9(13) 2_566 . ?
C8 N6 Mg2 127.41(10) . 2_566 ?
C8 N6 Mg2 118.18(9) . . ?
C8 N6 H6 108.0(13) . . ?
Mg1 N3 Mg1 91.00(5) . 2_676 ?
Mg1 N3 H3 101.3(12) . . ?
Mg1 N3 H3 103.7(12) 2_676 . ?
C4 N3 Mg1 123.47(10) . 2_676 ?
C4 N3 Mg1 127.07(10) . . ?
C4 N3 H3 106.6(12) . . ?
Mg4 N12 Mg4 93.20(5) . 2_557 ?
Mg4 N12 H12 98.2(13) 2_557 . ?
Mg4 N12 H12 103.0(14) . . ?
C16 N12 Mg4 118.33(9) . . ?
C16 N12 Mg4 132.44(10) . 2_557 ?
C16 N12 H12 107.1(13) . . ?
C19 C18 N7 118.47(13) . . ?
C23 C18 N7 120.76(13) . . ?
C23 C18 C19 120.67(13) . . ?
C37 C12 N9 123.76(13) . . ?
C33 C12 N9 119.17(13) . . ?
C33 C12 C37 117.06(14) . . ?
N11 C13 C14 124.90(13) . . ?
N11 C13 C51 119.29(13) . . ?
C14 C13 C51 115.78(13) . . ?
N4 C5 C6 124.00(13) . . ?
N4 C5 C79 120.91(13) . . ?
C6 C5 C79 115.07(13) . . ?
C32 C46 N8 122.10(13) . . ?
C32 C46 C47 120.77(13) . . ?
C47 C46 N8 117.05(12) . . ?
C108 C107 N2 121.26(13) . . ?
C108 C107 C112 120.50(14) . . ?
C112 C107 N2 118.07(13) . . ?
C18 C19 C24 119.57(12) . . ?
C20 C19 C18 118.68(14) . . ?
C20 C19 C24 121.74(14) . . ?
N1 C3 C2 123.88(14) . . ?
N1 C3 C106 120.22(13) . . ?
C2 C3 C106 115.85(13) . . ?
N7 C11 C10 124.83(13) . . ?
N7 C11 C38 119.22(12) . . ?
C10 C11 C38 115.92(12) . . ?
C32 C50 H50 119.3 . . ?
C49 C50 H50 119.3 . . ?
C49 C50 C32 121.49(14) . . ?
N5 C7 C6 124.76(13) . . ?
N5 C7 C78 120.56(13) . . ?
C6 C7 C78 114.67(13) . . ?
C5 C6 H6A 115.5 . . ?
C7 C6 C5 129.10(14) . . ?
C7 C6 H6A 115.5 . . ?
C11 C10 H10 114.9 . . ?
C11 C10 C9 130.19(13) . . ?
C9 C10 H10 114.9 . . ?
N10 C15 C14 123.69(13) . . ?
N10 C15 C52 120.46(13) . . ?
C14 C15 C52 115.82(13) . . ?
C13 C14 C15 128.61(14) . . ?
C13 C14 H14 115.7 . . ?
C15 C14 H14 115.7 . . ?
C138 C16 N12 120.40(13) . . ?
C138 C16 C142 117.22(13) . . ?
C142 C16 N12 122.34(14) . . ?
N2 C1 C2 124.52(13) . . ?
N2 C1 C105 119.53(13) . . ?
C2 C1 C105 115.93(13) . . ?
C85 C80 N5 118.55(13) . . ?
C81 C80 N5 120.62(13) . . ?
C81 C80 C85 120.79(13) . . ?
C99 C94 N1 117.58(13) . . ?
C95 C94 N1 121.45(13) . . ?
C95 C94 C99 120.94(13) . . ?
C18 C23 C26 122.67(12) . . ?
C22 C23 C18 118.55(14) . . ?
C22 C23 C26 118.78(14) . . ?
C46 C32 C30 122.78(13) . . ?
C50 C32 C46 118.25(13) . . ?
C50 C32 C30 118.98(13) . . ?
C134 C4 N3 120.26(14) . . ?
C134 C4 C130 117.31(14) . . ?
C130 C4 N3 122.43(14) . . ?
C80 C85 C88 119.70(13) . . ?
C84 C85 C80 118.55(15) . . ?
C84 C85 C88 121.74(14) . . ?
C46 C47 C28 119.37(13) . . ?
C48 C47 C46 118.88(14) . . ?
C48 C47 C28 121.75(14) . . ?
C3 C2 H2 115.3 . . ?
C1 C2 C3 129.48(13) . . ?
C1 C2 H2 115.3 . . ?
C58 C53 N11 121.78(12) . . ?
C58 C53 C54 120.61(14) . . ?
C54 C53 N11 117.54(13) . . ?
C68 C67 N4 120.64(13) . . ?
C68 C67 C72 121.54(14) . . ?
C72 C67 N4 117.80(14) . . ?
C53 C58 C61 122.30(13) . . ?
C57 C58 C53 118.69(14) . . ?
C57 C58 C61 118.98(14) . . ?
N8 C9 C10 123.65(12) . . ?
N8 C9 C17 120.00(13) . . ?
C10 C9 C17 116.31(13) . . ?
C53 C54 C59 119.41(14) . . ?
C55 C54 C53 118.57(14) . . ?
C55 C54 C59 122.00(14) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 C23 121.10(15) . . ?
C21 C22 H22 119.5 . . ?
C94 C99 C119 119.36(13) . . ?
C98 C99 C94 118.74(15) . . ?
C98 C99 C119 121.90(14) . . ?
C12 C37 H37 119.7 . . ?
C36 C37 C12 120.62(15) . . ?
C36 C37 H37 119.7 . . ?
C80 C81 C86 122.93(13) . . ?
C80 C81 C82 118.53(14) . . ?
C82 C81 C86 118.46(14) . . ?
C12 C33 H33 119.1 . . ?
C34 C33 C12 121.76(15) . . ?
C34 C33 H33 119.1 . . ?
C122 C8 N6 119.61(13) . . ?
C122 C8 C126 117.08(14) . . ?
C126 C8 N6 123.29(14) . . ?
C94 C95 C96 118.33(15) . . ?
C94 C95 C117 122.43(13) . . ?
C96 C95 C117 119.23(14) . . ?
C141 C140 C139 117.07(14) . . ?
C141 C140 C144 121.58(15) . . ?
C139 C140 C144 121.30(16) . . ?
C58 C57 H57 119.5 . . ?
C56 C57 C58 121.05(15) . . ?
C56 C57 H57 119.5 . . ?
C50 C49 H49 120.1 . . ?
C50 C49 C48 119.84(14) . . ?
C48 C49 H49 120.1 . . ?
C107 C108 C113 122.08(14) . . ?
C109 C108 C107 118.82(14) . . ?
C109 C108 C113 119.10(14) . . ?
C99 C98 H98 119.7 . . ?
C97 C98 C99 120.58(15) . . ?
C97 C98 H98 119.7 . . ?
C33 C34 H34 119.3 . . ?
C33 C34 C35 121.50(15) . . ?
C35 C34 H34 119.3 . . ?
C5 C79 H79A 109.5 . . ?
C5 C79 H79B 109.5 . . ?
C5 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C132 C131 H131 118.9 . . ?
C130 C131 H131 118.9 . . ?
C130 C131 C132 122.28(14) . . ?
C140 C141 H141 119.1 . . ?
C142 C141 C140 121.85(14) . . ?
C142 C141 H141 119.1 . . ?
C19 C24 H24A 108.3 . . ?
C19 C24 H24B 108.3 . . ?
C19 C24 C25 116.00(13) . . ?
H24A C24 H24B 107.4 . . ?
C25 C24 H24A 108.3 . . ?
C25 C24 H24B 108.3 . . ?
C54 C55 H55 119.5 . . ?
C56 C55 C54 120.94(14) . . ?
C56 C55 H55 119.5 . . ?
C22 C21 H21 120.0 . . ?
C22 C21 C20 120.04(13) . . ?
C20 C21 H21 120.0 . . ?
C47 C48 H48 119.6 . . ?
C49 C48 C47 120.74(14) . . ?
C49 C48 H48 119.6 . . ?
C23 C26 H26A 108.9 . . ?
C23 C26 H26B 108.9 . . ?
C23 C26 C27 113.37(13) . . ?
H26A C26 H26B 107.7 . . ?
C27 C26 H26A 108.9 . . ?
C27 C26 H26B 108.9 . . ?
C98 C97 H97 120.0 . . ?
C96 C97 C98 120.10(14) . . ?
C96 C97 H97 120.0 . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 120.91(15) . . ?
C21 C20 H20 119.5 . . ?
H90A C90 H90B 107.7 . . ?
C68 C90 H90A 108.8 . . ?
C68 C90 H90B 108.8 . . ?
C68 C90 C91 113.64(14) . . ?
C91 C90 H90A 108.8 . . ?
C91 C90 H90B 108.8 . . ?
C57 C56 C55 120.10(15) . . ?
C57 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
C7 C78 H78A 109.5 . . ?
C7 C78 H78B 109.5 . . ?
C7 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C140 C139 H139 119.2 . . ?
C138 C139 C140 121.54(15) . . ?
C138 C139 H139 119.2 . . ?
C107 C112 C115 118.93(15) . . ?
C111 C112 C107 118.70(15) . . ?
C111 C112 C115 122.36(16) . . ?
C124 C125 H125 119.1 . . ?
C126 C125 H125 119.1 . . ?
C126 C125 C124 121.83(15) . . ?
C95 C96 H96 119.3 . . ?
C97 C96 C95 121.30(15) . . ?
C97 C96 H96 119.3 . . ?
C41 C40 N10 119.15(14) . . ?
C45 C40 N10 118.44(15) . . ?
C45 C40 C41 122.40(15) . . ?
C32 C30 H30A 108.8 . . ?
C32 C30 H30B 108.8 . . ?
C32 C30 C31 113.68(12) . . ?
H30A C30 H30B 107.7 . . ?
C31 C30 H30A 108.8 . . ?
C31 C30 H30B 108.8 . . ?
C11 C38 H38A 109.5 . . ?
C11 C38 H38B 109.5 . . ?
C11 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C67 C68 C90 122.81(14) . . ?
C67 C68 C69 117.86(15) . . ?
C69 C68 C90 119.30(15) . . ?
C16 C138 H138 119.4 . . ?
C139 C138 C16 121.24(14) . . ?
C139 C138 H138 119.4 . . ?
C4 C134 H134 119.3 . . ?
C4 C134 C133 121.33(14) . . ?
C133 C134 H134 119.3 . . ?
C131 C132 C133 116.86(15) . . ?
C131 C132 C136 121.98(15) . . ?
C133 C132 C136 121.16(16) . . ?
C124 C123 H123 119.3 . . ?
C122 C123 H123 119.3 . . ?
C122 C123 C124 121.48(15) . . ?
C67 C72 C92 119.34(14) . . ?
C71 C72 C67 118.17(16) . . ?
C71 C72 C92 122.48(16) . . ?
C16 C142 H142 119.5 . . ?
C141 C142 C16 121.02(15) . . ?
C141 C142 H142 119.5 . . ?
C13 C51 H51A 109.5 . . ?
C13 C51 H51B 109.5 . . ?
C13 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C4 C130 H130 119.5 . . ?
C131 C130 C4 120.97(15) . . ?
C131 C130 H130 119.5 . . ?
C37 C36 H36 119.1 . . ?
C35 C36 C37 121.79(15) . . ?
C35 C36 H36 119.1 . . ?
C3 C106 H10A 109.5 . . ?
C3 C106 H10B 109.5 . . ?
C3 C106 H10C 109.5 . . ?
H10A C106 H10B 109.5 . . ?
H10A C106 H10C 109.5 . . ?
H10B C106 H10C 109.5 . . ?
C108 C113 H11A 108.8 . . ?
C108 C113 H11B 108.8 . . ?
C108 C113 C114 113.93(14) . . ?
H11A C113 H11B 107.7 . . ?
C114 C113 H11A 108.8 . . ?
C114 C113 H11B 108.8 . . ?
C85 C84 H84 119.5 . . ?
C83 C84 C85 120.93(15) . . ?
C83 C84 H84 119.5 . . ?
C95 C117 H11C 108.9 . . ?
C95 C117 H11D 108.9 . . ?
C95 C117 C118 113.49(15) . . ?
H11C C117 H11D 107.7 . . ?
C118 C117 H11C 108.9 . . ?
C118 C117 H11D 108.9 . . ?
C125 C124 C123 117.03(15) . . ?
C125 C124 C128 121.89(15) . . ?
C123 C124 C128 121.04(16) . . ?
C81 C86 H86A 109.2 . . ?
C81 C86 H86B 109.2 . . ?
C81 C86 C87 112.13(13) . . ?
H86A C86 H86B 107.9 . . ?
C87 C86 H86A 109.2 . . ?
C87 C86 H86B 109.2 . . ?
C34 C35 C36 117.26(15) . . ?
C34 C35 C39 120.29(17) . . ?
C36 C35 C39 122.45(17) . . ?
C134 C133 C132 121.21(16) . . ?
C134 C133 H133 119.4 . . ?
C132 C133 H133 119.4 . . ?
C8 C122 H122 119.2 . . ?
C123 C122 C8 121.52(14) . . ?
C123 C122 H122 119.2 . . ?
C40 C41 C63 119.41(14) . . ?
C42 C41 C40 117.69(17) . . ?
C42 C41 C63 122.88(17) . . ?
C54 C59 H59A 108.3 . . ?
C54 C59 H59B 108.3 . . ?
C54 C59 C60 115.74(14) . . ?
H59A C59 H59B 107.4 . . ?
C60 C59 H59A 108.3 . . ?
C60 C59 H59B 108.3 . . ?
C58 C61 H61A 109.1 . . ?
C58 C61 H61B 109.1 . . ?
C58 C61 C62 112.64(13) . . ?
H61A C61 H61B 107.8 . . ?
C62 C61 H61A 109.1 . . ?
C62 C61 H61B 109.1 . . ?
C84 C83 H83 120.0 . . ?
C82 C83 C84 119.93(14) . . ?
C82 C83 H83 120.0 . . ?
C81 C82 H82 119.4 . . ?
C83 C82 C81 121.24(15) . . ?
C83 C82 H82 119.4 . . ?
C112 C111 H111 119.3 . . ?
C112 C111 C110 121.31(16) . . ?
C110 C111 H111 119.3 . . ?
C1 C105 H10D 109.5 . . ?
C1 C105 H10E 109.5 . . ?
C1 C105 H10F 109.5 . . ?
H10D C105 H10E 109.5 . . ?
H10D C105 H10F 109.5 . . ?
H10E C105 H10F 109.5 . . ?
C15 C52 H52A 109.5 . . ?
C15 C52 H52B 109.5 . . ?
C15 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C8 C126 H126 119.5 . . ?
C125 C126 C8 121.05(15) . . ?
C125 C126 H126 119.5 . . ?
C111 C110 H110 120.3 . . ?
C109 C110 C111 119.48(16) . . ?
C109 C110 H110 120.3 . . ?
C108 C109 H109 119.4 . . ?
C110 C109 C108 121.11(15) . . ?
C110 C109 H109 119.4 . . ?
C47 C28 H28A 108.3 . . ?
C47 C28 H28B 108.3 . . ?
H28A C28 H28B 107.4 . . ?
C29 C28 C47 116.13(13) . . ?
C29 C28 H28A 108.3 . . ?
C29 C28 H28B 108.3 . . ?
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 . . ?
C99 C119 H11E 108.2 . . ?
C99 C119 H11F 108.2 . . ?
C99 C119 C120 116.22(13) . . ?
H11E C119 H11F 107.4 . . ?
C120 C119 H11E 108.2 . . ?
C120 C119 H11F 108.2 . . ?
C85 C88 H88A 108.4 . . ?
C85 C88 H88B 108.4 . . ?
C85 C88 C89 115.48(15) . . ?
H88A C88 H88B 107.5 . . ?
C89 C88 H88A 108.4 . . ?
C89 C88 H88B 108.4 . . ?
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 . . ?
C41 C63 H63A 108.2 . . ?
C41 C63 H63B 108.2 . . ?
C41 C63 C64 116.15(17) . . ?
H63A C63 H63B 107.4 . . ?
C64 C63 H63A 108.2 . . ?
C64 C63 H63B 108.2 . . ?
C40 C45 C65 119.25(15) . . ?
C44 C45 C40 117.42(18) . . ?
C44 C45 C65 123.25(17) . . ?
C71 C70 H70 119.9 . . ?
C69 C70 H70 119.9 . . ?
C69 C70 C71 120.21(15) . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C72 C71 H71 119.6 . . ?
C70 C71 C72 120.87(17) . . ?
C70 C71 H71 119.6 . . ?
C68 C69 H69 119.4 . . ?
C70 C69 C68 121.30(17) . . ?
C70 C69 H69 119.4 . . ?
C9 C17 H17A 109.5 . . ?
C9 C17 H17B 109.5 . . ?
C9 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C119 C120 H12A 109.5 . . ?
C119 C120 H12B 109.5 . . ?
C119 C120 H12C 109.5 . . ?
H12A C120 H12B 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C113 C114 H11G 109.5 . . ?
C113 C114 H11H 109.5 . . ?
C113 C114 H11I 109.5 . . ?
H11G C114 H11H 109.5 . . ?
H11G C114 H11I 109.5 . . ?
H11H C114 H11I 109.5 . . ?
C112 C115 H11J 108.1 . . ?
C112 C115 H11K 108.1 . . ?
H11J C115 H11K 107.3 . . ?
C116 C115 C112 116.84(17) . . ?
C116 C115 H11J 108.1 . . ?
C116 C115 H11K 108.1 . . ?
C124 C128 H12D 109.5 . . ?
C124 C128 H12E 109.5 . . ?
C124 C128 H12F 109.5 . . ?
H12D C128 H12E 109.5 . . ?
H12D C128 H12F 109.5 . . ?
H12E C128 H12F 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C140 C144 H14A 109.5 . . ?
C140 C144 H14B 109.5 . . ?
C140 C144 H14C 109.5 . . ?
H14A C144 H14B 109.5 . . ?
H14A C144 H14C 109.5 . . ?
H14B C144 H14C 109.5 . . ?
C132 C136 H13A 109.5 . . ?
C132 C136 H13B 109.5 . . ?
C132 C136 H13C 109.5 . . ?
H13A C136 H13B 109.5 . . ?
H13A C136 H13C 109.5 . . ?
H13B C136 H13C 109.5 . . ?
C72 C92 H92A 108.2 . . ?
C72 C92 H92B 108.2 . . ?
C72 C92 C93 116.27(16) . . ?
H92A C92 H92B 107.4 . . ?
C93 C92 H92A 108.2 . . ?
C93 C92 H92B 108.2 . . ?
C45 C44 H44 119.6 . . ?
C43 C44 C45 120.81(19) . . ?
C43 C44 H44 119.6 . . ?
C45 C65 H65A 108.2 . . ?
C45 C65 H65B 108.2 . . ?
H65A C65 H65B 107.4 . . ?
C66 C65 C45 116.32(17) . . ?
C66 C65 H65A 108.2 . . ?
C66 C65 H65B 108.2 . . ?
C41 C42 H42 119.5 . . ?
C43 C42 C41 121.05(19) . . ?
C43 C42 H42 119.5 . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C44 C43 H43 119.7 . . ?
C42 C43 C44 120.60(17) . . ?
C42 C43 H43 119.7 . . ?
C35 C39 H39A 109.5 . . ?
C35 C39 H39B 109.5 . . ?
C35 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C117 C118 H11L 109.5 . . ?
C117 C118 H11M 109.5 . . ?
C117 C118 H11N 109.5 . . ?
H11L C118 H11M 109.5 . . ?
H11L C118 H11N 109.5 . . ?
H11M C118 H11N 109.5 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C115 C116 H11O 109.5 . . ?
C115 C116 H11P 109.5 . . ?
C115 C116 H11Q 109.5 . . ?
H11O C116 H11P 109.5 . . ?
H11O C116 H11Q 109.5 . . ?
H11P C116 H11Q 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
Mg3 Mg3 2.9720(9) 2_667 ?
Mg3 N7 2.0484(12) . ?
Mg3 N8 2.0420(12) . ?
Mg3 N9 2.1067(13) 2_667 ?
Mg3 N9 2.0899(13) . ?
Mg1 Mg1 2.9964(9) 2_676 ?
Mg1 N2 2.0358(12) . ?
Mg1 N1 2.0465(13) . ?
Mg1 N3 2.1207(13) 2_676 ?
Mg1 N3 2.0802(13) . ?
Mg4 Mg4 3.0816(9) 2_557 ?
Mg4 N11 2.0696(13) . ?
Mg4 N10 2.0688(13) . ?
Mg4 N12 2.1273(12) 2_557 ?
Mg4 N12 2.1141(13) . ?
Mg2 Mg2 3.1014(9) 2_566 ?
Mg2 N5 2.0713(13) . ?
Mg2 N4 2.0820(13) . ?
Mg2 N6 2.1204(14) . ?
Mg2 N6 2.1326(13) 2_566 ?
N7 C18 1.4404(17) . ?
N7 C11 1.3361(18) . ?
N8 C46 1.4424(17) . ?
N8 C9 1.3268(18) . ?
N9 C12 1.4095(19) . ?
N9 H9 0.90(2) . ?
N11 C13 1.3364(19) . ?
N11 C53 1.4399(18) . ?
N5 C7 1.3324(19) . ?
N5 C80 1.4421(18) . ?
N4 C5 1.3310(19) . ?
N4 C67 1.4407(18) . ?
N2 C107 1.4373(19) . ?
N2 C1 1.3314(19) . ?
N1 C3 1.3293(18) . ?
N1 C94 1.4414(17) . ?
N10 C15 1.324(2) . ?
N10 C40 1.4358(19) . ?
N6 C8 1.402(2) . ?
N6 H6 0.88(2) . ?
N3 C4 1.4178(19) . ?
N3 H3 0.95(2) . ?
N12 C16 1.4140(18) . ?
N12 H12 0.86(2) . ?
C18 C19 1.413(2) . ?
C18 C23 1.403(2) . ?
C12 C37 1.398(2) . ?
C12 C33 1.396(2) . ?
C13 C14 1.397(2) . ?
C13 C51 1.514(2) . ?
C5 C6 1.404(2) . ?
C5 C79 1.518(2) . ?
C46 C32 1.402(2) . ?
C46 C47 1.413(2) . ?
C107 C108 1.403(2) . ?
C107 C112 1.407(2) . ?
C19 C24 1.510(2) . ?
C19 C20 1.397(2) . ?
C3 C2 1.410(2) . ?
C3 C106 1.513(2) . ?
C11 C10 1.4050(19) . ?
C11 C38 1.5131(19) . ?
C50 H50 0.9500 . ?
C50 C32 1.399(2) . ?
C50 C49 1.380(2) . ?
C7 C6 1.403(2) . ?
C7 C78 1.517(2) . ?
C6 H6A 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.411(2) . ?
C15 C14 1.407(2) . ?
C15 C52 1.519(2) . ?
C14 H14 0.9500 . ?
C16 C138 1.395(2) . ?
C16 C142 1.400(2) . ?
C1 C2 1.402(2) . ?
C1 C105 1.5136(19) . ?
C80 C85 1.412(2) . ?
C80 C81 1.398(2) . ?
C94 C99 1.410(2) . ?
C94 C95 1.400(2) . ?
C23 C22 1.403(2) . ?
C23 C26 1.512(2) . ?
C32 C30 1.511(2) . ?
C4 C134 1.388(2) . ?
C4 C130 1.394(2) . ?
C85 C84 1.395(2) . ?
C85 C88 1.516(2) . ?
C47 C48 1.391(2) . ?
C47 C28 1.516(2) . ?
C2 H2 0.9500 . ?
C53 C58 1.399(2) . ?
C53 C54 1.418(2) . ?
C67 C68 1.400(2) . ?
C67 C72 1.411(2) . ?
C58 C57 1.397(2) . ?
C58 C61 1.515(2) . ?
C9 C17 1.5120(19) . ?
C54 C55 1.390(2) . ?
C54 C59 1.515(2) . ?
C22 H22 0.9500 . ?
C22 C21 1.381(2) . ?
C99 C98 1.397(2) . ?
C99 C119 1.510(2) . ?
C37 H37 0.9500 . ?
C37 C36 1.393(2) . ?
C81 C86 1.510(2) . ?
C81 C82 1.400(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.379(2) . ?
C8 C122 1.394(2) . ?
C8 C126 1.401(2) . ?
C95 C96 1.401(2) . ?
C95 C117 1.510(2) . ?
C140 C141 1.390(2) . ?
C140 C139 1.394(2) . ?
C140 C144 1.509(2) . ?
C57 H57 0.9500 . ?
C57 C56 1.380(2) . ?
C49 H49 0.9500 . ?
C49 C48 1.390(2) . ?
C108 C113 1.509(2) . ?
C108 C109 1.399(2) . ?
C98 H98 0.9500 . ?
C98 C97 1.390(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.385(2) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C131 H131 0.9500 . ?
C131 C132 1.383(2) . ?
C131 C130 1.381(2) . ?
C141 H141 0.9500 . ?
C141 C142 1.388(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.522(2) . ?
C55 H55 0.9500 . ?
C55 C56 1.386(2) . ?
C21 H21 0.9500 . ?
C21 C20 1.386(2) . ?
C48 H48 0.9500 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.531(2) . ?
C97 H97 0.9500 . ?
C97 C96 1.376(2) . ?
C20 H20 0.9500 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90 C68 1.508(2) . ?
C90 C91 1.530(3) . ?
C56 H56 0.9500 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C139 H139 0.9500 . ?
C139 C138 1.390(2) . ?
C112 C111 1.389(2) . ?
C112 C115 1.515(2) . ?
C125 H125 0.9500 . ?
C125 C124 1.391(2) . ?
C125 C126 1.388(2) . ?
C96 H96 0.9500 . ?
C40 C41 1.408(2) . ?
C40 C45 1.404(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.528(2) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C68 C69 1.403(2) . ?
C138 H138 0.9500 . ?
C134 H134 0.9500 . ?
C134 C133 1.392(2) . ?
C132 C133 1.396(2) . ?
C132 C136 1.509(2) . ?
C123 H123 0.9500 . ?
C123 C124 1.395(2) . ?
C123 C122 1.387(2) . ?
C72 C71 1.395(2) . ?
C72 C92 1.517(3) . ?
C142 H142 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C130 H130 0.9500 . ?
C36 H36 0.9500 . ?
C36 C35 1.391(3) . ?
C106 H10A 0.9800 . ?
C106 H10B 0.9800 . ?
C106 H10C 0.9800 . ?
C113 H11A 0.9900 . ?
C113 H11B 0.9900 . ?
C113 C114 1.526(2) . ?
C84 H84 0.9500 . ?
C84 C83 1.386(3) . ?
C117 H11C 0.9900 . ?
C117 H11D 0.9900 . ?
C117 C118 1.531(3) . ?
C124 C128 1.510(2) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C87 1.528(2) . ?
C35 C39 1.511(2) . ?
C133 H133 0.9500 . ?
C122 H122 0.9500 . ?
C41 C63 1.512(3) . ?
C41 C42 1.393(2) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.524(2) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.528(2) . ?
C83 H83 0.9500 . ?
C83 C82 1.377(2) . ?
C82 H82 0.9500 . ?
C111 H111 0.9500 . ?
C111 C110 1.391(3) . ?
C105 H10D 0.9800 . ?
C105 H10E 0.9800 . ?
C105 H10F 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C126 H126 0.9500 . ?
C110 H110 0.9500 . ?
C110 C109 1.379(2) . ?
C109 H109 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.515(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C119 H11E 0.9900 . ?
C119 H11F 0.9900 . ?
C119 C120 1.521(2) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 C89 1.522(2) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.530(2) . ?
C45 C44 1.399(3) . ?
C45 C65 1.519(3) . ?
C70 H70 0.9500 . ?
C70 C71 1.387(3) . ?
C70 C69 1.376(3) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C71 H71 0.9500 . ?
C69 H69 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C114 H11G 0.9800 . ?
C114 H11H 0.9800 . ?
C114 H11I 0.9800 . ?
C115 H11J 0.9900 . ?
C115 H11K 0.9900 . ?
C115 C116 1.472(3) . ?
C128 H12D 0.9800 . ?
C128 H12E 0.9800 . ?
C128 H12F 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C144 H14A 0.9800 . ?
C144 H14B 0.9800 . ?
C144 H14C 0.9800 . ?
C136 H13A 0.9800 . ?
C136 H13B 0.9800 . ?
C136 H13C 0.9800 . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 C93 1.518(2) . ?
C44 H44 0.9500 . ?
C44 C43 1.390(3) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.517(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.378(3) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C43 H43 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C118 H11L 0.9800 . ?
C118 H11M 0.9800 . ?
C118 H11N 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C116 H11O 0.9800 . ?
C116 H11P 0.9800 . ?
C116 H11Q 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
Mg3 N7 C18 C19 97.34(14) . . . . ?
Mg3 N7 C18 C23 -79.23(15) . . . . ?
Mg3 N7 C11 C10 -15.95(19) . . . . ?
Mg3 N7 C11 C38 166.06(11) . . . . ?
Mg3 N8 C46 C32 94.78(14) . . . . ?
Mg3 N8 C46 C47 -81.99(14) . . . . ?
Mg3 N8 C9 C10 8.15(19) . . . . ?
Mg3 N8 C9 C17 -173.85(11) . . . . ?
Mg3 N9 C12 C37 -127.91(13) . . . . ?
Mg3 N9 C12 C37 120.02(14) 2_667 . . . ?
Mg3 N9 C12 C33 50.95(16) . . . . ?
Mg3 N9 C12 C33 -61.12(16) 2_667 . . . ?
Mg1 N2 C107 C108 -80.07(15) . . . . ?
Mg1 N2 C107 C112 95.28(14) . . . . ?
Mg1 N2 C1 C2 -15.7(2) . . . . ?
Mg1 N2 C1 C105 166.36(11) . . . . ?
Mg1 N1 C3 C2 8.1(2) . . . . ?
Mg1 N1 C3 C106 -174.67(12) . . . . ?
Mg1 N1 C94 C99 -83.31(15) . . . . ?
Mg1 N1 C94 C95 94.59(15) . . . . ?
Mg1 N3 C4 C134 55.25(19) . . . . ?
Mg1 N3 C4 C134 -66.47(17) 2_676 . . . ?
Mg1 N3 C4 C130 -124.66(14) . . . . ?
Mg1 N3 C4 C130 113.63(15) 2_676 . . . ?
Mg4 N11 C13 C14 18.75(18) . . . . ?
Mg4 N11 C13 C51 -163.22(10) . . . . ?
Mg4 N11 C53 C58 76.80(16) . . . . ?
Mg4 N11 C53 C54 -100.26(14) . . . . ?
Mg4 N10 C15 C14 -5.4(2) . . . . ?
Mg4 N10 C15 C52 176.52(10) . . . . ?
Mg4 N10 C40 C41 89.23(15) . . . . ?
Mg4 N10 C40 C45 -90.15(15) . . . . ?
Mg4 N12 C16 C138 68.80(18) 2_557 . . . ?
Mg4 N12 C16 C138 -56.57(17) . . . . ?
Mg4 N12 C16 C142 121.26(13) . . . . ?
Mg4 N12 C16 C142 -113.38(15) 2_557 . . . ?
Mg2 N5 C7 C6 14.3(2) . . . . ?
Mg2 N5 C7 C78 -167.07(11) . . . . ?
Mg2 N5 C80 C85 -100.96(14) . . . . ?
Mg2 N5 C80 C81 76.92(16) . . . . ?
Mg2 N4 C5 C6 -1.6(2) . . . . ?
Mg2 N4 C5 C79 -179.85(10) . . . . ?
Mg2 N4 C67 C68 -90.35(15) . . . . ?
Mg2 N4 C67 C72 88.05(15) . . . . ?
Mg2 N6 C8 C122 60.20(18) 2_566 . . . ?
Mg2 N6 C8 C122 -59.84(17) . . . . ?
Mg2 N6 C8 C126 -121.23(14) 2_566 . . . ?
Mg2 N6 C8 C126 118.73(14) . . . . ?
N7 C18 C19 C24 4.65(19) . . . . ?
N7 C18 C19 C20 -174.27(12) . . . . ?
N7 C18 C23 C22 174.03(12) . . . . ?
N7 C18 C23 C26 -6.8(2) . . . . ?
N7 C11 C10 C9 -13.3(3) . . . . ?
N8 C46 C32 C50 -174.95(12) . . . . ?
N8 C46 C32 C30 5.5(2) . . . . ?
N8 C46 C47 C48 175.18(13) . . . . ?
N8 C46 C47 C28 -4.94(19) . . . . ?
N9 C12 C37 C36 178.29(14) . . . . ?
N9 C12 C33 C34 -178.79(13) . . . . ?
N11 C13 C14 C15 8.8(2) . . . . ?
N11 C53 C58 C57 -174.83(13) . . . . ?
N11 C53 C58 C61 7.1(2) . . . . ?
N11 C53 C54 C55 175.64(13) . . . . ?
N11 C53 C54 C59 -3.0(2) . . . . ?
N5 C7 C6 C5 8.7(2) . . . . ?
N5 C80 C85 C84 176.37(14) . . . . ?
N5 C80 C85 C88 -2.7(2) . . . . ?
N5 C80 C81 C86 7.1(2) . . . . ?
N5 C80 C81 C82 -176.12(13) . . . . ?
N4 C5 C6 C7 -16.0(2) . . . . ?
N4 C67 C68 C90 -5.3(2) . . . . ?
N4 C67 C68 C69 176.59(14) . . . . ?
N4 C67 C72 C71 -176.18(14) . . . . ?
N4 C67 C72 C92 5.0(2) . . . . ?
N2 C107 C108 C113 -7.0(2) . . . . ?
N2 C107 C108 C109 172.78(13) . . . . ?
N2 C107 C112 C111 -172.58(14) . . . . ?
N2 C107 C112 C115 6.3(2) . . . . ?
N2 C1 C2 C3 -13.5(3) . . . . ?
N1 C3 C2 C1 18.0(3) . . . . ?
N1 C94 C99 C98 177.32(13) . . . . ?
N1 C94 C99 C119 -2.6(2) . . . . ?
N1 C94 C95 C96 -177.36(13) . . . . ?
N1 C94 C95 C117 3.6(2) . . . . ?
N10 C15 C14 C13 -16.7(2) . . . . ?
N10 C40 C41 C63 3.8(2) . . . . ?
N10 C40 C41 C42 -177.75(14) . . . . ?
N10 C40 C45 C44 177.41(14) . . . . ?
N10 C40 C45 C65 -5.8(2) . . . . ?
N6 C8 C122 C123 178.28(14) . . . . ?
N6 C8 C126 C125 -177.81(14) . . . . ?
N3 C4 C134 C133 178.01(14) . . . . ?
N3 C4 C130 C131 -178.04(14) . . . . ?
N12 C16 C138 C139 175.88(14) . . . . ?
N12 C16 C142 C141 -175.75(14) . . . . ?
C18 N7 C11 C10 171.01(14) . . . . ?
C18 N7 C11 C38 -7.0(2) . . . . ?
C18 C19 C24 C25 173.60(14) . . . . ?
C18 C19 C20 C21 -0.4(2) . . . . ?
C18 C23 C22 C21 0.8(2) . . . . ?
C18 C23 C26 C27 -123.14(15) . . . . ?
C12 C37 C36 C35 0.5(2) . . . . ?
C12 C33 C34 C35 0.4(2) . . . . ?
C13 N11 C53 C58 -103.87(16) . . . . ?
C13 N11 C53 C54 79.07(17) . . . . ?
C5 N4 C67 C68 98.73(16) . . . . ?
C5 N4 C67 C72 -82.87(17) . . . . ?
C46 N8 C9 C10 -163.60(14) . . . . ?
C46 N8 C9 C17 14.4(2) . . . . ?
C46 C32 C30 C31 124.53(15) . . . . ?
C46 C47 C48 C49 0.3(2) . . . . ?
C46 C47 C28 C29 -179.90(14) . . . . ?
C107 N2 C1 C2 167.39(14) . . . . ?
C107 N2 C1 C105 -10.6(2) . . . . ?
C107 C108 C113 C114 -119.19(16) . . . . ?
C107 C108 C109 C110 -0.2(2) . . . . ?
C107 C112 C111 C110 -0.5(3) . . . . ?
C107 C112 C115 C116 172.8(2) . . . . ?
C19 C18 C23 C22 -2.5(2) . . . . ?
C19 C18 C23 C26 176.70(13) . . . . ?
C3 N1 C94 C99 90.94(17) . . . . ?
C3 N1 C94 C95 -91.15(17) . . . . ?
C11 N7 C18 C19 -90.16(16) . . . . ?
C11 N7 C18 C23 93.27(16) . . . . ?
C11 C10 C9 N8 18.1(3) . . . . ?
C11 C10 C9 C17 -159.94(16) . . . . ?
C50 C32 C30 C31 -55.06(19) . . . . ?
C50 C49 C48 C47 1.0(2) . . . . ?
C7 N5 C80 C85 79.10(17) . . . . ?
C7 N5 C80 C81 -103.02(16) . . . . ?
C15 N10 C40 C41 -91.17(17) . . . . ?
C15 N10 C40 C45 89.45(17) . . . . ?
C1 N2 C107 C108 96.78(17) . . . . ?
C1 N2 C107 C112 -87.87(17) . . . . ?
C80 N5 C7 C6 -165.75(14) . . . . ?
C80 N5 C7 C78 12.9(2) . . . . ?
C80 C85 C84 C83 0.1(2) . . . . ?
C80 C85 C88 C89 -177.56(15) . . . . ?
C80 C81 C86 C87 108.07(17) . . . . ?
C80 C81 C82 C83 -0.5(2) . . . . ?
C94 N1 C3 C2 -166.31(14) . . . . ?
C94 N1 C3 C106 10.9(2) . . . . ?
C94 C99 C98 C97 0.3(2) . . . . ?
C94 C99 C119 C120 177.17(14) . . . . ?
C94 C95 C96 C97 -0.1(2) . . . . ?
C94 C95 C117 C118 123.32(17) . . . . ?
C23 C18 C19 C24 -178.78(13) . . . . ?
C23 C18 C19 C20 2.3(2) . . . . ?
C23 C22 C21 C20 1.1(2) . . . . ?
C32 C46 C47 C48 -1.6(2) . . . . ?
C32 C46 C47 C28 178.25(13) . . . . ?
C32 C50 C49 C48 -0.9(2) . . . . ?
C4 C134 C133 C132 0.6(3) . . . . ?
C85 C80 C81 C86 -175.06(14) . . . . ?
C85 C80 C81 C82 1.7(2) . . . . ?
C85 C84 C83 C82 1.0(3) . . . . ?
C47 C46 C32 C50 1.7(2) . . . . ?
C47 C46 C32 C30 -177.90(13) . . . . ?
C53 N11 C13 C14 -160.60(13) . . . . ?
C53 N11 C13 C51 17.43(18) . . . . ?
C53 C58 C57 C56 -1.0(2) . . . . ?
C53 C58 C61 C62 120.19(17) . . . . ?
C53 C54 C55 C56 -0.4(2) . . . . ?
C53 C54 C59 C60 177.99(14) . . . . ?
C67 N4 C5 C6 168.89(13) . . . . ?
C67 N4 C5 C79 -9.4(2) . . . . ?
C67 C68 C69 C70 0.0(2) . . . . ?
C67 C72 C71 C70 -0.9(3) . . . . ?
C67 C72 C92 C93 175.05(16) . . . . ?
C58 C53 C54 C55 -1.5(2) . . . . ?
C58 C53 C54 C59 179.92(14) . . . . ?
C58 C57 C56 C55 -0.9(2) . . . . ?
C9 N8 C46 C32 -93.67(17) . . . . ?
C9 N8 C46 C47 89.56(16) . . . . ?
C54 C53 C58 C57 2.1(2) . . . . ?
C54 C53 C58 C61 -175.96(14) . . . . ?
C54 C55 C56 C57 1.6(2) . . . . ?
C22 C23 C26 C27 56.02(18) . . . . ?
C22 C21 C20 C19 -1.3(2) . . . . ?
C99 C94 C95 C96 0.5(2) . . . . ?
C99 C94 C95 C117 -178.53(14) . . . . ?
C99 C98 C97 C96 0.1(2) . . . . ?
C37 C12 C33 C34 0.2(2) . . . . ?
C37 C36 C35 C34 0.1(2) . . . . ?
C37 C36 C35 C39 -178.93(16) . . . . ?
C81 C80 C85 C84 -1.5(2) . . . . ?
C81 C80 C85 C88 179.38(14) . . . . ?
C33 C12 C37 C36 -0.6(2) . . . . ?
C33 C34 C35 C36 -0.5(2) . . . . ?
C33 C34 C35 C39 178.50(16) . . . . ?
C95 C94 C99 C98 -0.6(2) . . . . ?
C95 C94 C99 C119 179.46(14) . . . . ?
C140 C141 C142 C16 -0.1(2) . . . . ?
C140 C139 C138 C16 0.0(2) . . . . ?
C57 C58 C61 C62 -57.9(2) . . . . ?
C49 C50 C32 C46 -0.4(2) . . . . ?
C49 C50 C32 C30 179.17(14) . . . . ?
C108 C107 C112 C111 2.8(2) . . . . ?
C108 C107 C112 C115 -178.34(15) . . . . ?
C98 C99 C119 C120 -2.8(2) . . . . ?
C98 C97 C96 C95 -0.2(2) . . . . ?
C79 C5 C6 C7 162.41(15) . . . . ?
C131 C132 C133 C134 0.9(2) . . . . ?
C141 C140 C139 C138 2.0(2) . . . . ?
C24 C19 C20 C21 -179.32(14) . . . . ?
C55 C54 C59 C60 -0.6(2) . . . . ?
C48 C47 C28 C29 0.0(2) . . . . ?
C26 C23 C22 C21 -178.43(13) . . . . ?
C20 C19 C24 C25 -7.5(2) . . . . ?
C90 C68 C69 C70 -178.28(15) . . . . ?
C78 C7 C6 C5 -169.99(15) . . . . ?
C139 C140 C141 C142 -2.0(2) . . . . ?
C112 C107 C108 C113 177.79(14) . . . . ?
C112 C107 C108 C109 -2.5(2) . . . . ?
C112 C111 C110 C109 -2.1(3) . . . . ?
C96 C95 C117 C118 -55.7(2) . . . . ?
C40 N10 C15 C14 175.04(13) . . . . ?
C40 N10 C15 C52 -3.1(2) . . . . ?
C40 C41 C63 C64 -179.46(15) . . . . ?
C40 C41 C42 C43 -0.3(2) . . . . ?
C40 C45 C44 C43 1.0(3) . . . . ?
C40 C45 C65 C66 169.66(16) . . . . ?
C38 C11 C10 C9 164.77(15) . . . . ?
C68 C67 C72 C71 2.2(2) . . . . ?
C68 C67 C72 C92 -176.60(15) . . . . ?
C138 C16 C142 C141 2.1(2) . . . . ?
C134 C4 C130 C131 2.1(2) . . . . ?
C132 C131 C130 C4 -0.6(2) . . . . ?
C72 C67 C68 C90 176.41(14) . . . . ?
C72 C67 C68 C69 -1.8(2) . . . . ?
C142 C16 C138 C139 -2.1(2) . . . . ?
C51 C13 C14 C15 -169.27(14) . . . . ?
C130 C4 C134 C133 -2.1(2) . . . . ?
C130 C131 C132 C133 -0.9(2) . . . . ?
C130 C131 C132 C136 177.97(16) . . . . ?
C106 C3 C2 C1 -159.39(16) . . . . ?
C113 C108 C109 C110 179.58(14) . . . . ?
C84 C85 C88 C89 3.4(2) . . . . ?
C84 C83 C82 C81 -0.8(2) . . . . ?
C117 C95 C96 C97 178.96(15) . . . . ?
C124 C125 C126 C8 -0.3(2) . . . . ?
C124 C123 C122 C8 -0.6(2) . . . . ?
C86 C81 C82 C83 176.37(15) . . . . ?
C122 C8 C126 C125 0.8(2) . . . . ?
C122 C123 C124 C125 1.0(2) . . . . ?
C122 C123 C124 C128 -176.69(15) . . . . ?
C41 C40 C45 C44 -1.9(2) . . . . ?
C41 C40 C45 C65 174.80(15) . . . . ?
C41 C42 C43 C44 -0.7(3) . . . . ?
C59 C54 C55 C56 178.17(15) . . . . ?
C61 C58 C57 C56 177.19(15) . . . . ?
C82 C81 C86 C87 -68.70(19) . . . . ?
C111 C112 C115 C116 -8.4(3) . . . . ?
C111 C110 C109 C108 2.4(2) . . . . ?
C105 C1 C2 C3 164.55(16) . . . . ?
C52 C15 C14 C13 161.52(14) . . . . ?
C126 C8 C122 C123 -0.4(2) . . . . ?
C126 C125 C124 C123 -0.6(2) . . . . ?
C126 C125 C124 C128 177.09(16) . . . . ?
C109 C108 C113 C114 61.05(19) . . . . ?
C28 C47 C48 C49 -179.59(15) . . . . ?
C119 C99 C98 C97 -179.74(15) . . . . ?
C88 C85 C84 C83 179.22(16) . . . . ?
C63 C41 C42 C43 178.08(16) . . . . ?
C45 C40 C41 C63 -176.80(15) . . . . ?
C45 C40 C41 C42 1.6(2) . . . . ?
C45 C44 C43 C42 0.3(3) . . . . ?
C91 C90 C68 C67 -103.82(17) . . . . ?
C91 C90 C68 C69 74.31(19) . . . . ?
C71 C72 C92 C93 -3.7(3) . . . . ?
C71 C70 C69 C68 1.3(3) . . . . ?
C69 C70 C71 C72 -0.9(3) . . . . ?
C115 C112 C111 C110 -179.35(17) . . . . ?
C144 C140 C141 C142 175.42(15) . . . . ?
C144 C140 C139 C138 -175.34(15) . . . . ?
C136 C132 C133 C134 -178.01(16) . . . . ?
C92 C72 C71 C70 177.89(16) . . . . ?
C44 C45 C65 C66 -13.8(3) . . . . ?
C65 C45 C44 C43 -175.63(17) . . . . ?
C42 C41 C63 C64 2.2(2) . . . . ?
