#------------------------------------------------------------------------------
#$Date: 2023-11-11 01:11:35 +0200 (Sat, 11 Nov 2023) $
#$Revision: 287523 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/23/7132332.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_7132332
loop_
_publ_author_name
'Nahon, Emily E.'
'Nelmes, Gareth Roland'
'Brothers, Penelope Jane'
'Hicks, Jamie'
_publ_section_title
;
 Intramolecular C--N bond activation by a transient boryl anion
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC05182J
_journal_year                    2023
_chemical_formula_moiety         'C48 H68 Mg N2 O2'
_chemical_formula_sum            'C48 H68 Mg N2 O2'
_chemical_formula_weight         729.35
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-10-17
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-10-17 deposited with the CCDC.	2023-11-09 downloaded from the CCDC.
;
_cell_angle_alpha                99.184(5)
_cell_angle_beta                 93.750(4)
_cell_angle_gamma                100.054(5)
_cell_formula_units_Z            2
_cell_length_a                   10.7933(6)
_cell_length_b                   10.9169(6)
_cell_length_c                   19.6634(10)
_cell_measurement_reflns_used    6535
_cell_measurement_temperature    149.9(6)
_cell_measurement_theta_max      25.0180
_cell_measurement_theta_min      2.7030
_cell_volume                     2241.7(2)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean 5.1872
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -8.00  86.00   1.00   44.78    --   18.00  57.00  90.00   94
  2  ω    -42.00  44.00   1.00   44.78    --   18.00 -77.00-150.00   86
  3  ω     -6.00  42.00   1.00   44.78    --   18.00  77.00-180.00   48
  4  ω     12.00  42.00   1.00   44.78    --   18.00  77.00 -90.00   30
  5  ω    -53.00  45.00   1.00   44.78    --   18.00 -57.00 -60.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1072
_diffrn_reflns_av_unetI/netI     0.1295
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16506
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.349
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57137
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.081
_exptl_crystal_description       prism
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         7881
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1244
_refine_ls_R_factor_gt           0.0765
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1123P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1876
_refine_ls_wR_factor_ref         0.2215
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4855
_reflns_number_total             7881
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc05182j2.cif
_cod_data_source_block           2-OEt2
_cod_database_code               7132332
_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   0.981
_shelx_estimated_absorpt_t_min   0.966
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C4-C7 = C7-C8 = C7-C9 = C7-C10
 1.53 with sigma of 0.008
 C7-C8A = C7-C9A = C7-C10A
 1.53 with sigma of 0.008
 C8-C9 = C9-C10 = C10-C8
 2.5 with sigma of 0.008
 C8A-C9A = C9A-C10A = C10A-C8A
 2.5 with sigma of 0.008
3. Uiso/Uaniso restraints and constraints
C7 \\sim C8 \\sim C9 \\sim C10 \\sim C8A \\sim C9A \\sim C10A: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
4. Others
 Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=
 Sof(C10A)=Sof(H10D)=Sof(H10E)=Sof(H10F)=1-FVAR(1)
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=
 Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C30(H30), C39(H39), C42(H42), C27(H27)
5.b Secondary CH2 refined with riding coordinates:
 C45(H45A,H45B), C47(H47A,H47B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C13(H13), C16(H16), C6(H6), C36(H36), C15(H15), C23(H23), C35(H35),
 C37(H37), C5(H5), C24(H24), C25(H25)
5.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C20(H20A,H20B,H20C), C46(H46A,H46B,H46C), C32(H32A,H32B,
 H32C), C44(H44A,H44B,H44C), C40(H40A,H40B,H40C), C18(H18A,H18B,H18C), C31(H31A,
 H31B,H31C), C41(H41A,H41B,H41C), C19(H19A,H19B,H19C), C43(H43A,H43B,H43C),
 C28(H28A,H28B,H28C), C48(H48A,H48B,H48C), C29(H29A,H29B,H29C), C8(H8A,H8B,H8C),
  C9(H9A,H9B,H9C), C8A(H8AA,H8AB,H8AC), C9A(H9AA,H9AB,H9AC), C10A(H10D,H10E,
 H10F)
;
_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
Mg1 Mg 0.40592(8) 0.38289(7) 0.27185(5) 0.0278(3) Uani 1 1 d . . . . .
O1 O 0.25280(17) 0.33076(15) 0.32599(9) 0.0275(5) Uani 1 1 d . . . . .
O2 O 0.56203(18) 0.31329(18) 0.29381(10) 0.0391(6) Uani 1 1 d . . . . .
N1 N 0.2825(2) 0.30345(19) 0.18979(11) 0.0268(6) Uani 1 1 d . . . . .
N2 N 0.4143(2) 0.55243(18) 0.32748(12) 0.0271(6) Uani 1 1 d . . . . .
C11 C 0.2090(3) 0.4453(2) 0.35012(13) 0.0254(7) Uani 1 1 d . . . . .
C2 C 0.1834(2) 0.2233(2) 0.20985(14) 0.0263(7) Uani 1 1 d . . . . .
C12 C 0.2964(2) 0.5574(2) 0.35148(13) 0.0253(7) Uani 1 1 d . . . . .
C1 C 0.1667(3) 0.2330(2) 0.28070(14) 0.0272(7) Uani 1 1 d . . . . .
C3 C 0.0988(3) 0.1252(2) 0.16541(15) 0.0296(7) Uani 1 1 d . . . . .
H3 H 0.103674 0.117586 0.116900 0.036 Uiso 1 1 calc R U . . .
C13 C 0.2551(2) 0.6700(2) 0.37689(14) 0.0285(7) Uani 1 1 d . . . . .
H13 H 0.310536 0.748109 0.377479 0.034 Uiso 1 1 calc R U . . .
C33 C 0.5003(2) 0.6693(2) 0.33569(14) 0.0274(7) Uani 1 1 d . . . . .
C22 C 0.3713(3) 0.2994(2) 0.07785(15) 0.0288(7) Uani 1 1 d . . . . .
C21 C 0.2778(3) 0.3290(2) 0.12120(14) 0.0268(7) Uani 1 1 d . . . . .
C14 C 0.1372(3) 0.6728(2) 0.40118(14) 0.0306(7) Uani 1 1 d . . . . .
C16 C 0.0923(3) 0.4448(2) 0.37416(15) 0.0330(7) Uani 1 1 d . . . . .
H16 H 0.036228 0.366951 0.373091 0.040 Uiso 1 1 calc R U . . .
C6 C 0.0801(3) 0.1491(2) 0.30625(15) 0.0341(7) Uani 1 1 d . . . . .
H6 H 0.074899 0.156587 0.354735 0.041 Uiso 1 1 calc R U . . .
C36 C 0.6685(3) 0.9009(3) 0.35138(17) 0.0374(8) Uani 1 1 d . . . . .
H36 H 0.724805 0.979804 0.356752 0.045 Uiso 1 1 calc R U . . .
C15 C 0.0561(3) 0.5579(2) 0.40002(15) 0.0344(7) Uani 1 1 d . . . . .
H15 H -0.024395 0.556917 0.417010 0.041 Uiso 1 1 calc R U . . .
C38 C 0.5208(3) 0.7312(2) 0.27843(15) 0.0308(7) Uani 1 1 d . . . . .
C26 C 0.1856(3) 0.3950(2) 0.09761(15) 0.0315(7) Uani 1 1 d . . . . .
C34 C 0.5667(3) 0.7245(2) 0.40115(15) 0.0318(7) Uani 1 1 d . . . . .
C23 C 0.3751(3) 0.3410(2) 0.01490(16) 0.0366(8) Uani 1 1 d . . . . .
H23 H 0.438594 0.321771 -0.014144 0.044 Uiso 1 1 calc R U . . .
C35 C 0.6487(3) 0.8405(2) 0.40693(16) 0.0354(8) Uani 1 1 d . . . . .
H35 H 0.692183 0.878893 0.450775 0.042 Uiso 1 1 calc R U . . .
C37 C 0.6049(3) 0.8448(2) 0.28706(16) 0.0360(8) Uani 1 1 d . . . . .
H37 H 0.619702 0.885386 0.248284 0.043 Uiso 1 1 calc R U . . .
C17 C 0.0961(3) 0.7972(3) 0.42916(17) 0.0383(8) Uani 1 1 d . . . . .
C4 C 0.0092(3) 0.0400(2) 0.18951(15) 0.0352(8) Uani 1 1 d D . . . .
C30 C 0.4657(3) 0.2205(3) 0.09993(16) 0.0339(7) Uani 1 1 d . . . . .
H30 H 0.487782 0.247806 0.150939 0.041 Uiso 1 1 calc R U . . .
C5 C -0.0005(3) 0.0523(3) 0.26068(16) 0.0403(8) Uani 1 1 d . . . . .
H5 H -0.062017 -0.005047 0.278071 0.048 Uiso 1 1 calc R U . . .
C24 C 0.2886(3) 0.4098(3) -0.00653(16) 0.0400(8) Uani 1 1 d . . . . .
H24 H 0.293949 0.439563 -0.049292 0.048 Uiso 1 1 calc R U . . .
C39 C 0.4548(3) 0.6689(3) 0.20732(15) 0.0406(8) Uani 1 1 d . . . . .
H39 H 0.374974 0.612224 0.214293 0.049 Uiso 1 1 calc R U . . .
C42 C 0.5543(3) 0.6590(3) 0.46290(16) 0.0421(8) Uani 1 1 d . . . . .
H42 H 0.498136 0.574710 0.447057 0.051 Uiso 1 1 calc R U . . .
C25 C 0.1952(3) 0.4348(3) 0.03437(16) 0.0387(8) Uani 1 1 d . . . . .
H25 H 0.134981 0.480765 0.018952 0.046 Uiso 1 1 calc R U . . .
C27 C 0.0790(3) 0.4264(3) 0.14008(17) 0.0423(9) Uani 1 1 d . . . . .
H27 H 0.088876 0.393535 0.184378 0.051 Uiso 1 1 calc R U . . .
C7 C -0.0785(3) -0.0660(3) 0.13837(16) 0.0505(9) Uani 1 1 d D U . . .
C10 C -0.1047(10) -0.1878(9) 0.1683(6) 0.035(2) Uani 0.556(12) 1 d D U P A 1
H10A H -0.024804 -0.215514 0.178204 0.052 Uiso 0.556(12) 1 calc R U P A 1
H10B H -0.160672 -0.253501 0.134829 0.052 Uiso 0.556(12) 1 calc R U P A 1
H10C H -0.145257 -0.172327 0.211236 0.052 Uiso 0.556(12) 1 calc R U P A 1
C20 C 0.1924(3) 0.9133(3) 0.4217(2) 0.0505(10) Uani 1 1 d . . . . .
H20A H 0.272698 0.913066 0.447890 0.076 Uiso 1 1 calc R U . . .
H20B H 0.160771 0.989884 0.439577 0.076 Uiso 1 1 calc R U . . .
H20C H 0.205479 0.911602 0.372692 0.076 Uiso 1 1 calc R U . . .
C45 C 0.5668(3) 0.1812(3) 0.29392(19) 0.0499(10) Uani 1 1 d . . . . .
H45A H 0.616133 0.172830 0.336631 0.060 Uiso 1 1 calc R U . . .
H45B H 0.609137 0.147827 0.253704 0.060 Uiso 1 1 calc R U . . .
C47 C 0.6838(3) 0.3984(3) 0.31508(19) 0.0513(10) Uani 1 1 d . . . . .
H47A H 0.719642 0.380731 0.359353 0.062 Uiso 1 1 calc R U . . .
H47B H 0.670179 0.486685 0.323096 0.062 Uiso 1 1 calc R U . . .
C46 C 0.4353(3) 0.1074(3) 0.29031(19) 0.0526(10) Uani 1 1 d . . . . .
H46A H 0.388307 0.112219 0.246762 0.079 Uiso 1 1 calc R U . . .
H46B H 0.392863 0.142669 0.329340 0.079 Uiso 1 1 calc R U . . .
H46C H 0.438633 0.018950 0.292472 0.079 Uiso 1 1 calc R U . . .
C32 C 0.4056(3) 0.0812(3) 0.08793(19) 0.0512(10) Uani 1 1 d . . . . .
H32A H 0.328608 0.069977 0.111862 0.077 Uiso 1 1 calc R U . . .
H32B H 0.465208 0.033296 0.105993 0.077 Uiso 1 1 calc R U . . .
H32C H 0.384129 0.050435 0.038219 0.077 Uiso 1 1 calc R U . . .
C44 C 0.6815(3) 0.6356(3) 0.49140(18) 0.0519(10) Uani 1 1 d . . . . .
H44A H 0.719789 0.588474 0.454342 0.078 Uiso 1 1 calc R U . . .
H44B H 0.668678 0.586516 0.528820 0.078 Uiso 1 1 calc R U . . .
H44C H 0.737590 0.716678 0.509340 0.078 Uiso 1 1 calc R U . . .
C40 C 0.5390(4) 0.5867(3) 0.16963(18) 0.0563(10) Uani 1 1 d . . . . .
H40A H 0.619380 0.639757 0.163783 0.085 Uiso 1 1 calc R U . . .
H40B H 0.496422 0.545442 0.124108 0.085 Uiso 1 1 calc R U . . .
H40C H 0.555029 0.522379 0.196839 0.085 Uiso 1 1 calc R U . . .
C18 C -0.0282(3) 0.8046(3) 0.3892(2) 0.0575(11) Uani 1 1 d . . . . .
H18A H -0.016126 0.800705 0.339961 0.086 Uiso 1 1 calc R U . . .
H18B H -0.054280 0.884249 0.407077 0.086 Uiso 1 1 calc R U . . .
H18C H -0.093641 0.733556 0.394896 0.086 Uiso 1 1 calc R U . . .
C31 C 0.5890(3) 0.2399(3) 0.0660(2) 0.0544(10) Uani 1 1 d . . . . .
H31A H 0.572149 0.207402 0.016219 0.082 Uiso 1 1 calc R U . . .
H31B H 0.648454 0.194584 0.086506 0.082 Uiso 1 1 calc R U . . .
H31C H 0.625618 0.330257 0.073445 0.082 Uiso 1 1 calc R U . . .
C41 C 0.4197(4) 0.7631(3) 0.16284(19) 0.0709(13) Uani 1 1 d . . . . .
H41A H 0.366822 0.815994 0.187813 0.106 Uiso 1 1 calc R U . . .
H41B H 0.372840 0.716975 0.119250 0.106 Uiso 1 1 calc R U . . .
H41C H 0.496825 0.816710 0.152999 0.106 Uiso 1 1 calc R U . . .
C19 C 0.0766(4) 0.8019(3) 0.50574(19) 0.0628(11) Uani 1 1 d . . . . .
H19A H 0.014672 0.727781 0.511216 0.094 Uiso 1 1 calc R U . . .
H19B H 0.045370 0.878880 0.523239 0.094 Uiso 1 1 calc R U . . .
H19C H 0.157073 0.801899 0.531856 0.094 Uiso 1 1 calc R U . . .
C43 C 0.4935(4) 0.7303(4) 0.52103(19) 0.0658(11) Uani 1 1 d . . . . .
H43A H 0.542240 0.816290 0.534864 0.099 Uiso 1 1 calc R U . . .
H43B H 0.492514 0.686370 0.560812 0.099 Uiso 1 1 calc R U . . .
H43C H 0.406620 0.733799 0.504701 0.099 Uiso 1 1 calc R U . . .
C28 C -0.0499(3) 0.3582(4) 0.1015(2) 0.0676(12) Uani 1 1 d . . . . .
H28A H -0.059000 0.383244 0.056044 0.101 Uiso 1 1 calc R U . . .
H28B H -0.118121 0.381355 0.128498 0.101 Uiso 1 1 calc R U . . .
H28C H -0.054462 0.266584 0.095566 0.101 Uiso 1 1 calc R U . . .
C48 C 0.7757(4) 0.3848(4) 0.2629(2) 0.0749(14) Uani 1 1 d . . . . .
H48A H 0.736666 0.391456 0.217546 0.112 Uiso 1 1 calc R U . . .
H48B H 0.800665 0.302273 0.260543 0.112 Uiso 1 1 calc R U . . .
H48C H 0.850514 0.451829 0.276131 0.112 Uiso 1 1 calc R U . . .
C29 C 0.0824(4) 0.5669(3) 0.1582(2) 0.0755(13) Uani 1 1 d . . . . .
H29A H 0.159991 0.606943 0.187935 0.113 Uiso 1 1 calc R U . . .
H29B H 0.008811 0.581863 0.182671 0.113 Uiso 1 1 calc R U . . .
H29C H 0.080781 0.603052 0.115670 0.113 Uiso 1 1 calc R U . . .
C8 C -0.0401(10) -0.0912(9) 0.0661(3) 0.076(2) Uani 0.556(12) 1 d D U P A 1
H8A H -0.028730 -0.012792 0.047027 0.115 Uiso 0.556(12) 1 calc R U P A 1
H8B H -0.106109 -0.154551 0.036985 0.115 Uiso 0.556(12) 1 calc R U P A 1
H8C H 0.039450 -0.122810 0.067065 0.115 Uiso 0.556(12) 1 calc R U P A 1
C9 C -0.2112(6) -0.0204(7) 0.1323(5) 0.063(2) Uani 0.556(12) 1 d D U P A 1
H9A H -0.242389 -0.007496 0.178121 0.095 Uiso 0.556(12) 1 calc R U P A 1
H9B H -0.272344 -0.084891 0.100785 0.095 Uiso 0.556(12) 1 calc R U P A 1
H9C H -0.200111 0.059101 0.114317 0.095 Uiso 0.556(12) 1 calc R U P A 1
C8A C 0.0122(9) -0.1247(9) 0.0866(5) 0.063(3) Uani 0.444(12) 1 d D U P A 2
H8AA H 0.058394 -0.057928 0.064958 0.094 Uiso 0.444(12) 1 calc R U P A 2
H8AB H -0.038607 -0.190077 0.050644 0.094 Uiso 0.444(12) 1 calc R U P A 2
H8AC H 0.072376 -0.162100 0.112275 0.094 Uiso 0.444(12) 1 calc R U P A 2
C9A C -0.1751(11) -0.0185(9) 0.0982(6) 0.075(3) Uani 0.444(12) 1 d D U P A 2
H9AA H -0.228176 0.022025 0.129932 0.112 Uiso 0.444(12) 1 calc R U P A 2
H9AB H -0.227873 -0.089241 0.066220 0.112 Uiso 0.444(12) 1 calc R U P A 2
H9AC H -0.133214 0.043067 0.071875 0.112 Uiso 0.444(12) 1 calc R U P A 2
C10A C -0.1341(14) -0.1739(12) 0.1747(8) 0.041(3) Uani 0.444(12) 1 d D U P A 2
H10D H -0.065938 -0.199530 0.201213 0.062 Uiso 0.444(12) 1 calc R U P A 2
H10E H -0.177666 -0.245875 0.140015 0.062 Uiso 0.444(12) 1 calc R U P A 2
H10F H -0.194336 -0.145556 0.206003 0.062 Uiso 0.444(12) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
O1 Mg1 C11 29.33(7) . . ?
O1 Mg1 C2 56.99(8) . . ?
O1 Mg1 C12 57.72(8) . . ?
O1 Mg1 C1 28.76(7) . . ?
O2 Mg1 O1 116.28(9) . . ?
O2 Mg1 C11 133.16(9) . . ?
O2 Mg1 C2 120.87(8) . . ?
O2 Mg1 C12 130.03(8) . . ?
O2 Mg1 C1 118.26(9) . . ?
N1 Mg1 O1 82.87(9) . . ?
N1 Mg1 O2 121.82(9) . . ?
N1 Mg1 C11 91.10(9) . . ?
N1 Mg1 C2 27.77(9) . . ?
N1 Mg1 C12 107.14(8) . . ?
N1 Mg1 C1 56.25(9) . . ?
N2 Mg1 O1 84.37(9) . . ?
N2 Mg1 O2 111.06(8) . . ?
N2 Mg1 N1 125.79(9) . . ?
N2 Mg1 C11 57.48(9) . . ?
N2 Mg1 C2 124.56(9) . . ?
N2 Mg1 C12 28.80(9) . . ?
N2 Mg1 C1 108.62(10) . . ?
C11 Mg1 C1 51.23(7) . . ?
C2 Mg1 C11 72.87(8) . . ?
C2 Mg1 C1 28.94(8) . . ?
C12 Mg1 C11 29.18(8) . . ?
C12 Mg1 C2 97.43(8) . . ?
C12 Mg1 C1 79.93(8) . . ?
C11 O1 Mg1 105.69(16) . . ?
C1 O1 Mg1 107.01(17) . . ?
C1 O1 C11 117.41(17) . . ?
C45 O2 Mg1 125.83(17) . . ?
C45 O2 C47 113.7(2) . . ?
C47 O2 Mg1 120.44(16) . . ?
C2 N1 Mg1 109.76(17) . . ?
C2 N1 C21 119.9(2) . . ?
C21 N1 Mg1 129.90(18) . . ?
C12 N2 Mg1 108.02(16) . . ?
C12 N2 C33 116.2(2) . . ?
C33 N2 Mg1 134.4(2) . . ?
O1 C11 Mg1 44.98(12) . . ?
C12 C11 Mg1 72.65(17) . . ?
C12 C11 O1 115.5(2) . . ?
C16 C11 Mg1 162.42(18) . . ?
C16 C11 O1 122.1(2) . . ?
C16 C11 C12 122.3(2) . . ?
N1 C2 Mg1 42.47(11) . . ?
N1 C2 C1 118.7(2) . . ?
N1 C2 C3 125.7(3) . . ?
C1 C2 Mg1 77.49(15) . . ?
C1 C2 C3 115.6(3) . . ?
C3 C2 Mg1 161.4(2) . . ?
N2 C12 Mg1 43.17(11) . . ?
N2 C12 C11 119.9(2) . . ?
N2 C12 C13 124.3(2) . . ?
C11 C12 Mg1 78.16(15) . . ?
C11 C12 C13 115.7(3) . . ?
C13 C12 Mg1 161.8(2) . . ?
O1 C1 Mg1 44.24(12) . . ?
C2 C1 Mg1 73.57(17) . . ?
C2 C1 O1 115.9(3) . . ?
C6 C1 Mg1 156.84(18) . . ?
C6 C1 O1 121.0(3) . . ?
C6 C1 C2 122.9(2) . . ?
C2 C3 H3 118.6 . . ?
C4 C3 C2 122.8(3) . . ?
C4 C3 H3 118.6 . . ?
C12 C13 H13 118.3 . . ?
C14 C13 C12 123.3(3) . . ?
C14 C13 H13 118.3 . . ?
C38 C33 N2 120.1(2) . . ?
C38 C33 C34 119.5(3) . . ?
C34 C33 N2 120.5(3) . . ?
C21 C22 C30 120.1(3) . . ?
C23 C22 C21 119.3(2) . . ?
C23 C22 C30 120.7(3) . . ?
N1 C21 C26 120.3(3) . . ?
C22 C21 N1 120.4(2) . . ?
C22 C21 C26 119.1(3) . . ?
C13 C14 C15 118.1(2) . . ?
C13 C14 C17 121.8(3) . . ?
C15 C14 C17 120.1(3) . . ?
C11 C16 H16 119.9 . . ?
C11 C16 C15 120.2(3) . . ?
C15 C16 H16 119.9 . . ?
C1 C6 H6 120.2 . . ?
C1 C6 C5 119.7(3) . . ?
C5 C6 H6 120.2 . . ?
C35 C36 H36 120.5 . . ?
C35 C36 C37 119.0(3) . . ?
C37 C36 H36 120.5 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.4(3) . . ?
C16 C15 H15 119.8 . . ?
C33 C38 C39 119.6(2) . . ?
C37 C38 C33 119.5(2) . . ?
C37 C38 C39 120.8(3) . . ?
C21 C26 C27 122.4(3) . . ?
C25 C26 C21 118.7(3) . . ?
C25 C26 C27 118.9(2) . . ?
C33 C34 C42 121.7(3) . . ?
C35 C34 C33 118.4(3) . . ?
C35 C34 C42 119.9(2) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.4(3) . . ?
C24 C23 H23 119.3 . . ?
C36 C35 C34 122.2(2) . . ?
C36 C35 H35 118.9 . . ?
C34 C35 H35 118.9 . . ?
C36 C37 H37 119.3 . . ?
C38 C37 C36 121.4(3) . . ?
C38 C37 H37 119.3 . . ?
C20 C17 C14 112.9(3) . . ?
C20 C17 C18 107.2(3) . . ?
C20 C17 C19 108.7(3) . . ?
C18 C17 C14 109.5(2) . . ?
C19 C17 C14 109.1(2) . . ?
C19 C17 C18 109.3(3) . . ?
C3 C4 C5 118.9(2) . . ?
C3 C4 C7 120.2(3) . . ?
C5 C4 C7 120.9(3) . . ?
C22 C30 H30 107.0 . . ?
C32 C30 C22 110.8(2) . . ?
C32 C30 H30 107.0 . . ?
C32 C30 C31 110.5(2) . . ?
C31 C30 C22 114.0(3) . . ?
C31 C30 H30 107.0 . . ?
C6 C5 C4 120.0(3) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.4(3) . . ?
C25 C24 H24 120.3 . . ?
C38 C39 H39 107.9 . . ?
C38 C39 C40 109.1(2) . . ?
C38 C39 C41 113.6(2) . . ?
C40 C39 H39 107.9 . . ?
C40 C39 C41 110.3(3) . . ?
C41 C39 H39 107.9 . . ?
C34 C42 H42 107.5 . . ?
C34 C42 C44 111.8(3) . . ?
C34 C42 C43 112.9(3) . . ?
C44 C42 H42 107.5 . . ?
C44 C42 C43 109.4(2) . . ?
C43 C42 H42 107.5 . . ?
C26 C25 H25 119.0 . . ?
C24 C25 C26 122.0(3) . . ?
C24 C25 H25 119.0 . . ?
C26 C27 H27 107.7 . . ?
C26 C27 C28 110.1(3) . . ?
C28 C27 H27 107.7 . . ?
C29 C27 C26 112.7(3) . . ?
C29 C27 H27 107.7 . . ?
C29 C27 C28 110.7(3) . . ?
C4 C7 C9 105.3(4) . . ?
C4 C7 C8A 105.1(4) . . ?
C10 C7 C4 111.2(5) . . ?
C10 C7 C9 105.6(4) . . ?
C8 C7 C4 116.3(4) . . ?
C8 C7 C10 111.0(5) . . ?
C8 C7 C9 106.6(4) . . ?
C9A C7 C4 112.6(4) . . ?
C9A C7 C8A 109.0(4) . . ?
C9A C7 C10A 113.4(6) . . ?
C10A C7 C4 111.1(7) . . ?
C10A C7 C8A 105.0(5) . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O2 C45 H45A 109.8 . . ?
O2 C45 H45B 109.8 . . ?
O2 C45 C46 109.4(2) . . ?
H45A C45 H45B 108.2 . . ?
C46 C45 H45A 109.8 . . ?
C46 C45 H45B 109.8 . . ?
O2 C47 H47A 109.1 . . ?
O2 C47 H47B 109.1 . . ?
O2 C47 C48 112.6(3) . . ?
H47A C47 H47B 107.8 . . ?
C48 C47 H47A 109.1 . . ?
C48 C47 H47B 109.1 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
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 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
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 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
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 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C8A H8AA 109.5 . . ?
C7 C8A H8AB 109.5 . . ?
C7 C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7 C9A H9AA 109.5 . . ?
C7 C9A H9AB 109.5 . . ?
C7 C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C7 C10A H10D 109.5 . . ?
C7 C10A H10E 109.5 . . ?
C7 C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O1 2.070(2) . ?
Mg1 O2 2.0148(18) . ?
Mg1 N1 2.000(2) . ?
Mg1 N2 1.978(2) . ?
Mg1 C11 2.819(3) . ?
Mg1 C2 2.787(3) . ?
Mg1 C12 2.749(3) . ?
Mg1 C1 2.837(3) . ?
O1 C11 1.434(3) . ?
O1 C1 1.427(3) . ?
O2 C45 1.452(3) . ?
O2 C47 1.464(4) . ?
N1 C2 1.380(4) . ?
N1 C21 1.420(4) . ?
N2 C12 1.393(4) . ?
N2 C33 1.420(3) . ?
C11 C12 1.404(4) . ?
C11 C16 1.374(4) . ?
C2 C1 1.406(4) . ?
C2 C3 1.414(3) . ?
C12 C13 1.408(3) . ?
C1 C6 1.369(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.391(4) . ?
C33 C38 1.413(4) . ?
C33 C34 1.419(3) . ?
C22 C21 1.409(4) . ?
C22 C23 1.386(4) . ?
C22 C30 1.529(3) . ?
C21 C26 1.422(3) . ?
C14 C15 1.395(4) . ?
C14 C17 1.533(4) . ?
C16 H16 0.9500 . ?
C16 C15 1.389(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.397(4) . ?
C36 H36 0.9500 . ?
C36 C35 1.373(5) . ?
C36 C37 1.392(4) . ?
C15 H15 0.9500 . ?
C38 C37 1.382(4) . ?
C38 C39 1.524(4) . ?
C26 C25 1.385(4) . ?
C26 C27 1.520(4) . ?
C34 C35 1.396(4) . ?
C34 C42 1.506(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.382(4) . ?
C35 H35 0.9500 . ?
C37 H37 0.9500 . ?
C17 C20 1.526(5) . ?
C17 C18 1.531(4) . ?
C17 C19 1.528(5) . ?
C4 C5 1.397(4) . ?
C4 C7 1.539(3) . ?
C30 H30 1.0000 . ?
C30 C32 1.521(4) . ?
C30 C31 1.524(5) . ?
C5 H5 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.367(5) . ?
C39 H39 1.0000 . ?
C39 C40 1.530(5) . ?
C39 C41 1.532(4) . ?
C42 H42 1.0000 . ?
C42 C44 1.527(4) . ?
C42 C43 1.528(5) . ?
C25 H25 0.9500 . ?
C27 H27 1.0000 . ?
C27 C28 1.544(4) . ?
C27 C29 1.512(4) . ?
C7 C10 1.527(6) . ?
C7 C8 1.504(5) . ?
C7 C9 1.599(6) . ?
C7 C8A 1.596(6) . ?
C7 C9A 1.480(6) . ?
C7 C10A 1.527(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.496(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.481(5) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mg1 O1 C11 C12 -19.1(2) . . . . ?
Mg1 O1 C11 C16 164.6(2) . . . . ?
Mg1 O1 C1 C2 -18.3(2) . . . . ?
Mg1 O1 C1 C6 157.0(2) . . . . ?
Mg1 O2 C45 C46 -12.1(4) . . . . ?
Mg1 O2 C47 C48 -112.4(3) . . . . ?
Mg1 N1 C2 C1 15.5(3) . . . . ?
Mg1 N1 C2 C3 -160.74(19) . . . . ?
Mg1 N1 C21 C22 68.2(3) . . . . ?
Mg1 N1 C21 C26 -106.1(3) . . . . ?
Mg1 N2 C12 C11 16.3(3) . . . . ?
Mg1 N2 C12 C13 -162.5(2) . . . . ?
Mg1 N2 C33 C38 61.9(3) . . . . ?
Mg1 N2 C33 C34 -117.8(3) . . . . ?
Mg1 C11 C12 N2 -11.35(19) . . . . ?
Mg1 C11 C12 C13 167.6(2) . . . . ?
Mg1 C11 C16 C15 -144.6(5) . . . . ?
Mg1 C2 C1 O1 13.22(16) . . . . ?
Mg1 C2 C1 C6 -162.0(3) . . . . ?
Mg1 C2 C3 C4 128.9(6) . . . . ?
Mg1 C12 C13 C14 139.3(5) . . . . ?
Mg1 C1 C6 C5 -134.2(4) . . . . ?
O1 C11 C12 Mg1 14.04(17) . . . . ?
O1 C11 C12 N2 2.7(3) . . . . ?
O1 C11 C12 C13 -178.4(2) . . . . ?
O1 C11 C16 C15 177.0(2) . . . . ?
O1 C1 C6 C5 -178.2(2) . . . . ?
N1 C2 C1 Mg1 -10.67(18) . . . . ?
N1 C2 C1 O1 2.5(3) . . . . ?
N1 C2 C1 C6 -172.6(2) . . . . ?
N1 C2 C3 C4 173.3(2) . . . . ?
N1 C21 C26 C25 170.5(2) . . . . ?
N1 C21 C26 C27 -7.9(4) . . . . ?
N2 C12 C13 C14 -179.4(2) . . . . ?
N2 C33 C38 C37 -179.8(2) . . . . ?
N2 C33 C38 C39 -2.9(4) . . . . ?
N2 C33 C34 C35 -179.0(2) . . . . ?
N2 C33 C34 C42 3.3(4) . . . . ?
C11 O1 C1 Mg1 118.5(2) . . . . ?
C11 O1 C1 C2 100.2(3) . . . . ?
C11 O1 C1 C6 -84.5(3) . . . . ?
C11 C12 C13 C14 1.7(4) . . . . ?
C11 C16 C15 C14 0.6(4) . . . . ?
C2 N1 C21 C22 -120.3(3) . . . . ?
C2 N1 C21 C26 65.5(3) . . . . ?
C2 C1 C6 C5 -3.3(4) . . . . ?
C2 C3 C4 C5 1.4(4) . . . . ?
C2 C3 C4 C7 -178.9(2) . . . . ?
C12 N2 C33 C38 -102.6(3) . . . . ?
C12 N2 C33 C34 77.7(3) . . . . ?
C12 C11 C16 C15 1.0(4) . . . . ?
C12 C13 C14 C15 -0.2(4) . . . . ?
C12 C13 C14 C17 179.4(2) . . . . ?
C1 O1 C11 Mg1 -119.2(2) . . . . ?
C1 O1 C11 C12 -138.3(2) . . . . ?
C1 O1 C11 C16 45.4(3) . . . . ?
C1 C2 C3 C4 -3.1(4) . . . . ?
C1 C6 C5 C4 1.4(4) . . . . ?
C3 C2 C1 Mg1 166.0(2) . . . . ?
C3 C2 C1 O1 179.19(19) . . . . ?
C3 C2 C1 C6 4.0(4) . . . . ?
C3 C4 C5 C6 -0.5(4) . . . . ?
C3 C4 C7 C10 143.5(5) . . . . ?
C3 C4 C7 C8 15.1(6) . . . . ?
C3 C4 C7 C9 -102.6(4) . . . . ?
C3 C4 C7 C8A 46.4(5) . . . . ?
C3 C4 C7 C9A -72.1(7) . . . . ?
C3 C4 C7 C10A 159.4(6) . . . . ?
C13 C14 C15 C16 -1.0(4) . . . . ?
C13 C14 C17 C20 4.7(4) . . . . ?
C13 C14 C17 C18 124.1(3) . . . . ?
C13 C14 C17 C19 -116.3(3) . . . . ?
C33 N2 C12 Mg1 168.4(3) . . . . ?
C33 N2 C12 C11 -175.3(2) . . . . ?
C33 N2 C12 C13 5.9(3) . . . . ?
C33 C38 C37 C36 -1.2(4) . . . . ?
C33 C38 C39 C40 -90.1(3) . . . . ?
C33 C38 C39 C41 146.4(3) . . . . ?
C33 C34 C35 C36 -1.3(4) . . . . ?
C33 C34 C42 C44 120.6(3) . . . . ?
C33 C34 C42 C43 -115.4(3) . . . . ?
C22 C21 C26 C25 -3.8(4) . . . . ?
C22 C21 C26 C27 177.8(2) . . . . ?
C22 C23 C24 C25 -1.7(4) . . . . ?
C21 N1 C2 Mg1 -173.1(3) . . . . ?
C21 N1 C2 C1 -157.6(2) . . . . ?
C21 N1 C2 C3 26.1(3) . . . . ?
C21 C22 C23 C24 -0.6(4) . . . . ?
C21 C22 C30 C32 78.3(3) . . . . ?
C21 C22 C30 C31 -156.3(2) . . . . ?
C21 C26 C25 C24 1.6(4) . . . . ?
C21 C26 C27 C28 -116.6(3) . . . . ?
C21 C26 C27 C29 119.2(3) . . . . ?
C16 C11 C12 Mg1 -169.7(2) . . . . ?
C16 C11 C12 N2 179.0(2) . . . . ?
C16 C11 C12 C13 -2.1(4) . . . . ?
C15 C14 C17 C20 -175.8(3) . . . . ?
C15 C14 C17 C18 -56.4(4) . . . . ?
C15 C14 C17 C19 63.2(3) . . . . ?
C38 C33 C34 C35 1.3(4) . . . . ?
C38 C33 C34 C42 -176.4(3) . . . . ?
C34 C33 C38 C37 -0.1(4) . . . . ?
C34 C33 C38 C39 176.8(2) . . . . ?
C23 C22 C21 N1 -171.0(2) . . . . ?
C23 C22 C21 C26 3.3(4) . . . . ?
C23 C22 C30 C32 -100.8(3) . . . . ?
C23 C22 C30 C31 24.6(3) . . . . ?
C23 C24 C25 C26 1.2(4) . . . . ?
C35 C36 C37 C38 1.3(4) . . . . ?
C35 C34 C42 C44 -57.0(4) . . . . ?
C35 C34 C42 C43 66.9(4) . . . . ?
C37 C36 C35 C34 0.0(4) . . . . ?
C37 C38 C39 C40 86.9(3) . . . . ?
C37 C38 C39 C41 -36.6(4) . . . . ?
C17 C14 C15 C16 179.4(2) . . . . ?
C30 C22 C21 N1 9.9(3) . . . . ?
C30 C22 C21 C26 -175.8(2) . . . . ?
C30 C22 C23 C24 178.5(2) . . . . ?
C5 C4 C7 C10 -36.9(6) . . . . ?
C5 C4 C7 C8 -165.3(6) . . . . ?
C5 C4 C7 C9 77.0(5) . . . . ?
C5 C4 C7 C8A -134.0(5) . . . . ?
C5 C4 C7 C9A 107.5(7) . . . . ?
C5 C4 C7 C10A -21.0(6) . . . . ?
C39 C38 C37 C36 -178.1(2) . . . . ?
C42 C34 C35 C36 176.5(3) . . . . ?
C25 C26 C27 C28 64.9(3) . . . . ?
C25 C26 C27 C29 -59.2(4) . . . . ?
C27 C26 C25 C24 -180.0(3) . . . . ?
C7 C4 C5 C6 179.9(3) . . . . ?
C45 O2 C47 C48 70.3(4) . . . . ?
C47 O2 C45 C46 165.0(3) . . . . ?
