#------------------------------------------------------------------------------
#$Date: 2024-07-05 18:48:56 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292991 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/63/7716304.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_7716304
loop_
_publ_author_name
'Qu, Yao'
'Xi, Zhixian'
'Sun, Zhenzhou'
'Yang, Li'
'Liu, Rui'
'Dong, Ben'
'Wu, Biao'
'Yang, Xiao-Juan'
_publ_section_title
;
 Activation of cyclopentadiene derivatives by an α-diimine-ligated
 Mg-Mg-bonded compound.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10065
_journal_page_last               10069
_journal_paper_doi               10.1039/d4dt01038h
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C40 H59 Mg N2 O'
_chemical_formula_sum            'C40 H59 Mg N2 O'
_chemical_formula_weight         608.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-12-18
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-01-26 deposited with the CCDC.	2024-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.6760(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   42.8860(13)
_cell_length_b                   10.3660(3)
_cell_length_c                   17.4312(6)
_cell_measurement_reflns_used    9954
_cell_measurement_temperature    180.0
_cell_measurement_theta_max      25.49
_cell_measurement_theta_min      2.29
_cell_volume                     7341.1(4)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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      180.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0821
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            62443
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.371
_diffrn_reflns_theta_min         2.288
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0963 before and 0.0567 after correction.
The Ratio of minimum to maximum transmission is 0.8857.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.101
_exptl_crystal_description       plate
_exptl_crystal_F_000             2664
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         9173
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1203
_refine_ls_R_factor_gt           0.0633
_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)+(0.0860P)²+5.9470P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1579
_refine_ls_wR_factor_ref         0.1869
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5463
_reflns_number_total             9173
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01038h2.cif
_cod_data_source_block           01
_cod_depositor_comments
'Adding full bibliography for 7716304--7716306.cif.'
_cod_database_code               7716304
_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   0.976
_shelx_estimated_absorpt_t_min   0.973
_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. Uiso/Uaniso restraints and constraints
Uanis(C38) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C40(H40), C33(H33), C7(H7), C10(H10), C23(H23)
3.b Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B)
3.c Aromatic/amide H refined with riding coordinates:
 C28(H28), C32(H32), C30(H30), C31(H31), C16(H16), C15(H15), C20(H20),
 C19(H19), C14(H14), C18(H18)
3.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C3(H3A,H3B,H3C), C11(H11A,H11B,H11C), C9(H9A,H9B,H9C),
 C12(H12A,H12B,H12C), C34(H34A,H34B,H34C), C8(H8A,H8B,H8C), C24(H24A,H24B,H24C),
  C35(H35A,H35B,H35C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.63525(2) 0.24625(6) 0.52315(4) 0.02649(17) Uani 1 1 d . . . . .
O1 O 0.64169(3) 0.12621(13) 0.62738(8) 0.0357(3) Uani 1 1 d . . . . .
N2 N 0.66795(4) 0.39074(15) 0.58288(9) 0.0260(3) Uani 1 1 d . . . . .
N1 N 0.60243(4) 0.37340(16) 0.54878(10) 0.0282(4) Uani 1 1 d . . . . .
C2 C 0.65369(4) 0.46854(18) 0.62289(11) 0.0268(4) Uani 1 1 d . . . . .
C6 C 0.70036(4) 0.42084(19) 0.58127(11) 0.0278(4) Uani 1 1 d . . . . .
C1 C 0.61866(5) 0.45905(18) 0.60504(12) 0.0290(4) Uani 1 1 d . . . . .
C13 C 0.70456(5) 0.5231(2) 0.53303(12) 0.0339(5) Uani 1 1 d . . . . .
C29 C 0.60496(5) 0.1677(2) 0.38183(12) 0.0346(5) Uani 1 1 d . . . . .
C22 C 0.56774(4) 0.3861(2) 0.50918(12) 0.0316(5) Uani 1 1 d . . . . .
C28 C 0.62185(5) 0.0654(2) 0.43100(12) 0.0358(5) Uani 1 1 d . . . . .
H28 H 0.611918 -0.008283 0.445898 0.043 Uiso 1 1 calc R U . . .
C5 C 0.72748(5) 0.3446(2) 0.62397(13) 0.0367(5) Uani 1 1 d . . . . .
C21 C 0.54605(5) 0.2920(2) 0.52118(13) 0.0376(5) Uani 1 1 d . . . . .
C32 C 0.65607(5) 0.0906(2) 0.45453(13) 0.0386(5) Uani 1 1 d . . . . .
H32 H 0.673053 0.037001 0.487582 0.046 Uiso 1 1 calc R U . . .
C30 C 0.62909(5) 0.2562(2) 0.37667(12) 0.0381(5) Uani 1 1 d . . . . .
H30 H 0.624855 0.335734 0.348084 0.046 Uiso 1 1 calc R U . . .
C31 C 0.66037(5) 0.2087(2) 0.42034(13) 0.0407(5) Uani 1 1 d . . . . .
H31 H 0.680809 0.249434 0.425743 0.049 Uiso 1 1 calc R U . . .
C4 C 0.67319(5) 0.5628(2) 0.68530(14) 0.0402(5) Uani 1 1 d . . . . .
H4A H 0.668659 0.548602 0.736301 0.060 Uiso 1 1 calc R U . . .
H4B H 0.666920 0.650972 0.666328 0.060 Uiso 1 1 calc R U . . .
H4C H 0.696728 0.550298 0.694012 0.060 Uiso 1 1 calc R U . . .
C16 C 0.75843(5) 0.3780(3) 0.62083(15) 0.0471(6) Uani 1 1 d . . . . .
H16 H 0.776967 0.328078 0.650353 0.057 Uiso 1 1 calc R U . . .
C15 C 0.73621(5) 0.5524(2) 0.53204(14) 0.0455(6) Uani 1 1 d . . . . .
H15 H 0.739341 0.622710 0.500306 0.055 Uiso 1 1 calc R U . . .
C39 C 0.64451(6) 0.1761(2) 0.70755(12) 0.0425(5) Uani 1 1 d . . . . .
H39A H 0.625746 0.233582 0.704787 0.051 Uiso 1 1 calc R U . . .
H39B H 0.665204 0.225455 0.729955 0.051 Uiso 1 1 calc R U . . .
C20 C 0.51280(5) 0.2991(3) 0.47355(16) 0.0504(6) Uani 1 1 d . . . . .
H20 H 0.497900 0.235478 0.480046 0.060 Uiso 1 1 calc R U . . .
C40 C 0.55759(6) 0.1906(2) 0.58593(15) 0.0472(6) Uani 1 1 d . . . . .
H40 H 0.581956 0.182969 0.598406 0.057 Uiso 1 1 calc R U . . .
C33 C 0.56815(6) 0.1776(2) 0.33983(14) 0.0455(6) Uani 1 1 d . . . . .
H33 H 0.559487 0.243994 0.369373 0.055 Uiso 1 1 calc R U . . .
C17 C 0.55588(5) 0.4869(2) 0.45357(14) 0.0429(5) Uani 1 1 d . . . . .
C19 C 0.50137(6) 0.3953(3) 0.41807(16) 0.0545(7) Uani 1 1 d . . . . .
H19 H 0.478817 0.397599 0.385988 0.065 Uiso 1 1 calc R U . . .
C7 C 0.67582(6) 0.5997(2) 0.47843(14) 0.0443(6) Uani 1 1 d . . . . .
H7 H 0.655198 0.562257 0.484164 0.053 Uiso 1 1 calc R U . . .
C3 C 0.60196(5) 0.5440(2) 0.64852(15) 0.0462(6) Uani 1 1 d . . . . .
H3A H 0.578101 0.530958 0.626608 0.069 Uiso 1 1 calc R U . . .
H3B H 0.607155 0.634282 0.641273 0.069 Uiso 1 1 calc R U . . .
H3C H 0.609599 0.522597 0.706327 0.069 Uiso 1 1 calc R U . . .
C14 C 0.76291(6) 0.4809(3) 0.57636(16) 0.0527(7) Uani 1 1 d . . . . .
H14 H 0.784381 0.502892 0.576089 0.063 Uiso 1 1 calc R U . . .
C10 C 0.72382(5) 0.2285(2) 0.67275(15) 0.0448(6) Uani 1 1 d . . . . .
H10 H 0.699726 0.212879 0.661005 0.054 Uiso 1 1 calc R U . . .
C18 C 0.52251(6) 0.4882(3) 0.40890(15) 0.0534(7) Uani 1 1 d . . . . .
H18 H 0.514202 0.555613 0.370939 0.064 Uiso 1 1 calc R U . . .
C11 C 0.73870(7) 0.2539(3) 0.76377(16) 0.0588(7) Uani 1 1 d . . . . .
H11A H 0.762275 0.271824 0.777037 0.088 Uiso 1 1 calc R U . . .
H11B H 0.735591 0.177799 0.793884 0.088 Uiso 1 1 calc R U . . .
H11C H 0.727762 0.328330 0.778638 0.088 Uiso 1 1 calc R U . . .
C9 C 0.67366(7) 0.5875(3) 0.38966(16) 0.0651(8) Uani 1 1 d . . . . .
H9A H 0.692886 0.628736 0.381324 0.098 Uiso 1 1 calc R U . . .
H9B H 0.653562 0.629878 0.355602 0.098 Uiso 1 1 calc R U . . .
H9C H 0.673135 0.496073 0.375017 0.098 Uiso 1 1 calc R U . . .
C36 C 0.64435(8) -0.0129(2) 0.63207(16) 0.0604(7) Uani 1 1 d . . . . .
H36A H 0.662629 -0.042572 0.613306 0.072 Uiso 1 1 calc R U . . .
H36B H 0.623683 -0.053243 0.597641 0.072 Uiso 1 1 calc R U . . .
C23 C 0.57791(6) 0.5937(3) 0.44004(19) 0.0666(9) Uani 1 1 d . . . . .
H23 H 0.600857 0.575889 0.475990 0.080 Uiso 1 1 calc R U . . .
C12 C 0.73850(7) 0.1070(3) 0.6488(2) 0.0683(8) Uani 1 1 d . . . . .
H12A H 0.728398 0.091569 0.590641 0.102 Uiso 1 1 calc R U . . .
H12B H 0.734245 0.033122 0.679123 0.102 Uiso 1 1 calc R U . . .
H12C H 0.762303 0.118196 0.661322 0.102 Uiso 1 1 calc R U . . .
C34 C 0.55023(7) 0.0543(3) 0.3417(2) 0.0859(11) Uani 1 1 d . . . . .
H34A H 0.557895 -0.012700 0.312265 0.129 Uiso 1 1 calc R U . . .
H34B H 0.526548 0.067666 0.315972 0.129 Uiso 1 1 calc R U . . .
H34C H 0.554531 0.027133 0.397968 0.129 Uiso 1 1 calc R U . . .
C8 C 0.67701(9) 0.7409(3) 0.5023(2) 0.0834(10) Uani 1 1 d . . . . .
H8A H 0.677828 0.747794 0.558940 0.125 Uiso 1 1 calc R U . . .
H8B H 0.657312 0.784922 0.467579 0.125 Uiso 1 1 calc R U . . .
H8C H 0.696670 0.781177 0.495644 0.125 Uiso 1 1 calc R U . . .
C24 C 0.56773(9) 0.7253(3) 0.4637(3) 0.0932(12) Uani 1 1 d . . . . .
H24A H 0.545575 0.746765 0.428055 0.140 Uiso 1 1 calc R U . . .
H24B H 0.583300 0.791175 0.458394 0.140 Uiso 1 1 calc R U . . .
H24C H 0.567780 0.722428 0.519985 0.140 Uiso 1 1 calc R U . . .
C37 C 0.65069(11) -0.0483(3) 0.71743(19) 0.0944(12) Uani 1 1 d . . . . .
H37A H 0.636058 -0.119915 0.721673 0.113 Uiso 1 1 calc R U . . .
H37B H 0.673815 -0.076427 0.742019 0.113 Uiso 1 1 calc R U . . .
C35 C 0.56010(8) 0.2218(5) 0.2540(2) 0.1147(17) Uani 1 1 d . . . . .
H35A H 0.568870 0.308868 0.252982 0.172 Uiso 1 1 calc R U . . .
H35B H 0.536159 0.222877 0.228279 0.172 Uiso 1 1 calc R U . . .
H35C H 0.569995 0.162679 0.224471 0.172 Uiso 1 1 calc R U . . .
C25 C 0.57827(10) 0.5948(4) 0.3533(2) 0.1075(15) Uani 1 1 d . . . . .
H25A H 0.585925 0.510958 0.340397 0.161 Uiso 1 1 calc R U . . .
H25B H 0.593116 0.662740 0.346886 0.161 Uiso 1 1 calc R U . . .
H25C H 0.555982 0.611265 0.316589 0.161 Uiso 1 1 calc R U . . .
C38 C 0.64440(13) 0.0635(3) 0.7581(2) 0.1139(15) Uani 1 1 d . U . . .
H38A H 0.661598 0.072823 0.811515 0.137 Uiso 1 1 calc R U . . .
H38B H 0.622780 0.055509 0.766863 0.137 Uiso 1 1 calc R U . . .
C26 C 0.54361(12) 0.0583(4) 0.5635(3) 0.1282(18) Uani 1 1 d . . . . .
H26A H 0.520702 0.056752 0.563070 0.192 Uiso 1 1 calc R U . . .
H26B H 0.556518 -0.004286 0.603227 0.192 Uiso 1 1 calc R U . . .
H26C H 0.544461 0.035752 0.509632 0.192 Uiso 1 1 calc R U . . .
C27 C 0.55194(13) 0.2336(4) 0.6612(2) 0.1240(18) Uani 1 1 d . . . . .
H27A H 0.559757 0.322455 0.673366 0.186 Uiso 1 1 calc R U . . .
H27B H 0.563953 0.177099 0.706019 0.186 Uiso 1 1 calc R U . . .
H27C H 0.528353 0.229737 0.654224 0.186 Uiso 1 1 calc R U . . .
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 C2 90.98(6) . . ?
O1 Mg1 C1 90.57(6) . . ?
O1 Mg1 C29 121.72(7) . . ?
O1 Mg1 C28 92.96(7) . . ?
O1 Mg1 C32 93.78(7) . . ?
O1 Mg1 C30 146.84(7) . . ?
O1 Mg1 C31 124.85(7) . . ?
N2 Mg1 O1 96.31(6) . . ?
N2 Mg1 C2 26.16(5) . . ?
N2 Mg1 C1 55.14(6) . . ?
N2 Mg1 C29 140.52(7) . . ?
N2 Mg1 C28 150.14(7) . . ?
N2 Mg1 C32 116.27(7) . . ?
N2 Mg1 C30 108.43(7) . . ?
N2 Mg1 C31 95.63(7) . . ?
N1 Mg1 O1 95.63(6) . . ?
N1 Mg1 N2 80.26(6) . . ?
N1 Mg1 C2 55.20(6) . . ?
N1 Mg1 C1 26.27(6) . . ?
N1 Mg1 C29 104.02(7) . . ?
N1 Mg1 C28 127.00(7) . . ?
N1 Mg1 C32 159.92(8) . . ?
N1 Mg1 C30 109.77(7) . . ?
N1 Mg1 C31 139.47(8) . . ?
C1 Mg1 C2 29.30(5) . . ?
C29 Mg1 C2 144.51(7) . . ?
C29 Mg1 C1 127.45(6) . . ?
C28 Mg1 C2 175.19(7) . . ?
C28 Mg1 C1 153.24(7) . . ?
C28 Mg1 C29 33.06(7) . . ?
C28 Mg1 C30 54.86(8) . . ?
C32 Mg1 C2 142.36(7) . . ?
C32 Mg1 C1 170.84(7) . . ?
C32 Mg1 C29 56.08(7) . . ?
C32 Mg1 C28 34.55(7) . . ?
C32 Mg1 C30 55.78(8) . . ?
C32 Mg1 C31 34.26(8) . . ?
C30 Mg1 C2 120.82(7) . . ?
C30 Mg1 C1 121.55(7) . . ?
C30 Mg1 C29 32.64(7) . . ?
C31 Mg1 C2 118.99(7) . . ?
C31 Mg1 C1 138.25(7) . . ?
C31 Mg1 C29 55.44(7) . . ?
C31 Mg1 C28 56.34(8) . . ?
C31 Mg1 C30 33.33(7) . . ?
C39 O1 Mg1 123.68(13) . . ?
C36 O1 Mg1 127.76(14) . . ?
C36 O1 C39 108.56(17) . . ?
C2 N2 Mg1 110.29(12) . . ?
C2 N2 C6 119.19(15) . . ?
C6 N2 Mg1 130.32(12) . . ?
C1 N1 Mg1 110.40(12) . . ?
C1 N1 C22 120.51(16) . . ?
C22 N1 Mg1 128.70(12) . . ?
N2 C2 Mg1 43.56(9) . . ?
N2 C2 C1 117.88(16) . . ?
N2 C2 C4 121.95(17) . . ?
C1 C2 Mg1 75.24(11) . . ?
C1 C2 C4 120.17(17) . . ?
C4 C2 Mg1 162.19(14) . . ?
C13 C6 N2 119.25(17) . . ?
C13 C6 C5 119.98(18) . . ?
C5 C6 N2 120.68(18) . . ?
N1 C1 Mg1 43.33(9) . . ?
N1 C1 C2 117.75(16) . . ?
N1 C1 C3 122.89(17) . . ?
C2 C1 Mg1 75.46(11) . . ?
C2 C1 C3 119.36(17) . . ?
C3 C1 Mg1 162.86(15) . . ?
C6 C13 C7 122.55(18) . . ?
C15 C13 C6 119.0(2) . . ?
C15 C13 C7 118.4(2) . . ?
C28 C29 Mg1 69.24(11) . . ?
C28 C29 C33 126.7(2) . . ?
C30 C29 Mg1 72.10(12) . . ?
C30 C29 C28 106.52(19) . . ?
C30 C29 C33 126.7(2) . . ?
C33 C29 Mg1 125.47(14) . . ?
C21 C22 N1 119.90(19) . . ?
C17 C22 N1 119.46(18) . . ?
C17 C22 C21 120.44(18) . . ?
Mg1 C28 H28 118.3 . . ?
C29 C28 Mg1 77.70(12) . . ?
C29 C28 H28 125.7 . . ?
C29 C28 C32 108.7(2) . . ?
C32 C28 Mg1 70.13(11) . . ?
C32 C28 H28 125.7 . . ?
C6 C5 C10 121.88(18) . . ?
C16 C5 C6 118.5(2) . . ?
C16 C5 C10 119.6(2) . . ?
C22 C21 C40 121.37(18) . . ?
C20 C21 C22 118.1(2) . . ?
C20 C21 C40 120.5(2) . . ?
Mg1 C32 H32 115.8 . . ?
C28 C32 Mg1 75.32(11) . . ?
C28 C32 H32 126.2 . . ?
C31 C32 Mg1 74.89(12) . . ?
C31 C32 C28 107.69(19) . . ?
C31 C32 H32 126.2 . . ?
Mg1 C30 H30 121.0 . . ?
C29 C30 Mg1 75.25(12) . . ?
C29 C30 H30 125.3 . . ?
C31 C30 Mg1 70.07(12) . . ?
C31 C30 C29 109.3(2) . . ?
C31 C30 H30 125.3 . . ?
Mg1 C31 H31 118.3 . . ?
C32 C31 Mg1 70.85(12) . . ?
C32 C31 C30 107.7(2) . . ?
C32 C31 H31 126.1 . . ?
C30 C31 Mg1 76.61(12) . . ?
C30 C31 H31 126.1 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 C16 H16 119.1 . . ?
C14 C16 C5 121.7(2) . . ?
C14 C16 H16 119.1 . . ?
C13 C15 H15 119.6 . . ?
C14 C15 C13 120.9(2) . . ?
C14 C15 H15 119.6 . . ?
O1 C39 H39A 110.5 . . ?
O1 C39 H39B 110.5 . . ?
O1 C39 C38 106.2(2) . . ?
H39A C39 H39B 108.7 . . ?
C38 C39 H39A 110.5 . . ?
C38 C39 H39B 110.5 . . ?
C21 C20 H20 119.2 . . ?
C19 C20 C21 121.5(2) . . ?
C19 C20 H20 119.2 . . ?
C21 C40 H40 106.7 . . ?
C26 C40 C21 115.9(2) . . ?
C26 C40 H40 106.7 . . ?
C27 C40 C21 110.3(2) . . ?
C27 C40 H40 106.7 . . ?
C27 C40 C26 110.0(3) . . ?
C29 C33 H33 107.4 . . ?
C34 C33 C29 113.2(2) . . ?
C34 C33 H33 107.4 . . ?
C35 C33 C29 112.0(2) . . ?
C35 C33 H33 107.4 . . ?
C35 C33 C34 109.1(3) . . ?
C22 C17 C23 122.82(19) . . ?
C18 C17 C22 118.2(2) . . ?
C18 C17 C23 119.0(2) . . ?
C20 C19 H19 120.1 . . ?
C20 C19 C18 119.7(2) . . ?
C18 C19 H19 120.1 . . ?
C13 C7 H7 107.5 . . ?
C13 C7 C9 111.5(2) . . ?
C9 C7 H7 107.5 . . ?
C8 C7 C13 112.6(2) . . ?
C8 C7 H7 107.5 . . ?
C8 C7 C9 110.1(2) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C16 C14 C15 119.7(2) . . ?
C16 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C5 C10 H10 107.5 . . ?
C5 C10 C11 111.2(2) . . ?
C5 C10 C12 112.2(2) . . ?
C11 C10 H10 107.5 . . ?
C12 C10 H10 107.5 . . ?
C12 C10 C11 110.7(2) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 C17 121.9(2) . . ?
C19 C18 H18 119.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 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 . . ?
O1 C36 H36A 110.3 . . ?
O1 C36 H36B 110.3 . . ?
O1 C36 C37 106.9(2) . . ?
H36A C36 H36B 108.6 . . ?
C37 C36 H36A 110.3 . . ?
C37 C36 H36B 110.3 . . ?
C17 C23 H23 107.7 . . ?
C17 C23 C24 111.2(2) . . ?
C24 C23 H23 107.7 . . ?
C25 C23 C17 111.4(3) . . ?
C25 C23 H23 107.7 . . ?
C25 C23 C24 110.9(3) . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
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 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C36 C37 H37A 110.3 . . ?
C36 C37 H37B 110.3 . . ?
H37A C37 H37B 108.5 . . ?
C38 C37 C36 107.3(3) . . ?
C38 C37 H37A 110.3 . . ?
C38 C37 H37B 110.3 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C39 C38 H38A 110.1 . . ?
C39 C38 H38B 110.1 . . ?
C37 C38 C39 108.1(3) . . ?
C37 C38 H38A 110.1 . . ?
C37 C38 H38B 110.1 . . ?
H38A C38 H38B 108.4 . . ?
C40 C26 H26A 109.5 . . ?
C40 C26 H26B 109.5 . . ?
C40 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C40 C27 H27A 109.5 . . ?
C40 C27 H27B 109.5 . . ?
C40 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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 2.1457(15) . ?
Mg1 N2 2.0879(17) . ?
Mg1 N1 2.0785(16) . ?
Mg1 C2 2.842(2) . ?
Mg1 C1 2.839(2) . ?
Mg1 C29 2.524(2) . ?
Mg1 C28 2.415(2) . ?
Mg1 C32 2.348(2) . ?
Mg1 C30 2.484(2) . ?
Mg1 C31 2.400(2) . ?
O1 C39 1.458(2) . ?
O1 C36 1.447(3) . ?
N2 C2 1.336(2) . ?
N2 C6 1.433(2) . ?
N1 C1 1.341(2) . ?
N1 C22 1.432(2) . ?
C2 C1 1.437(3) . ?
C2 C4 1.502(3) . ?
C6 C13 1.400(3) . ?
C6 C5 1.406(3) . ?
C1 C3 1.486(3) . ?
C13 C15 1.397(3) . ?
C13 C7 1.518(3) . ?
C29 C28 1.409(3) . ?
C29 C30 1.408(3) . ?
C29 C33 1.516(3) . ?
C22 C21 1.409(3) . ?
C22 C17 1.405(3) . ?
C28 H28 0.9500 . ?
C28 C32 1.416(3) . ?
C5 C16 1.390(3) . ?
C5 C10 1.511(3) . ?
C21 C20 1.403(3) . ?
C21 C40 1.506(3) . ?
C32 H32 0.9500 . ?
C32 C31 1.400(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.403(3) . ?
C31 H31 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C16 H16 0.9500 . ?
C16 C14 1.368(4) . ?
C15 H15 0.9500 . ?
C15 C14 1.375(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C38 1.463(4) . ?
C20 H20 0.9500 . ?
C20 C19 1.366(4) . ?
C40 H40 1.0000 . ?
C40 C26 1.498(4) . ?
C40 C27 1.478(4) . ?
C33 H33 1.0000 . ?
C33 C34 1.497(4) . ?
C33 C35 1.496(4) . ?
C17 C18 1.393(3) . ?
C17 C23 1.522(4) . ?
C19 H19 0.9500 . ?
C19 C18 1.366(4) . ?
C7 H7 1.0000 . ?
C7 C9 1.526(3) . ?
C7 C8 1.518(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C14 H14 0.9500 . ?
C10 H10 1.0000 . ?
C10 C11 1.531(4) . ?
C10 C12 1.525(4) . ?
C18 H18 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.471(4) . ?
C23 H23 1.0000 . ?
C23 C24 1.530(5) . ?
C23 C25 1.517(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.429(5) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 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 C39 C38 173.1(2) . . . . ?
Mg1 O1 C36 C37 176.3(2) . . . . ?
Mg1 N2 C2 C1 -12.9(2) . . . . ?
Mg1 N2 C2 C4 166.51(16) . . . . ?
Mg1 N2 C6 C13 100.6(2) . . . . ?
Mg1 N2 C6 C5 -75.9(2) . . . . ?
Mg1 N1 C1 C2 13.8(2) . . . . ?
Mg1 N1 C1 C3 -166.63(17) . . . . ?
Mg1 N1 C22 C21 73.3(2) . . . . ?
Mg1 N1 C22 C17 -101.6(2) . . . . ?
Mg1 C2 C1 N1 -9.76(15) . . . . ?
Mg1 C2 C1 C3 170.69(19) . . . . ?
Mg1 C29 C28 C32 -63.84(14) . . . . ?
Mg1 C29 C30 C31 62.22(14) . . . . ?
Mg1 C29 C33 C34 -100.3(3) . . . . ?
Mg1 C29 C33 C35 135.8(3) . . . . ?
Mg1 C28 C32 C31 -68.50(14) . . . . ?
Mg1 C32 C31 C30 -68.38(15) . . . . ?
Mg1 C30 C31 C32 64.52(14) . . . . ?
O1 C39 C38 C37 15.7(4) . . . . ?
O1 C36 C37 C38 12.8(5) . . . . ?
N2 C2 C1 Mg1 9.19(15) . . . . ?
N2 C2 C1 N1 -0.6(3) . . . . ?
N2 C2 C1 C3 179.88(19) . . . . ?
N2 C6 C13 C15 179.66(18) . . . . ?
N2 C6 C13 C7 -3.3(3) . . . . ?
N2 C6 C5 C16 -179.72(19) . . . . ?
N2 C6 C5 C10 0.2(3) . . . . ?
N1 C22 C21 C20 -172.06(18) . . . . ?
N1 C22 C21 C40 11.0(3) . . . . ?
N1 C22 C17 C18 172.55(19) . . . . ?
N1 C22 C17 C23 -7.2(3) . . . . ?
C2 N2 C6 C13 -73.7(2) . . . . ?
C2 N2 C6 C5 109.7(2) . . . . ?
C6 N2 C2 Mg1 175.4(2) . . . . ?
C6 N2 C2 C1 162.46(17) . . . . ?
C6 N2 C2 C4 -18.1(3) . . . . ?
C6 C13 C15 C14 1.2(3) . . . . ?
C6 C13 C7 C9 -118.3(2) . . . . ?
C6 C13 C7 C8 117.4(3) . . . . ?
C6 C5 C16 C14 -1.2(3) . . . . ?
C6 C5 C10 C11 -109.2(2) . . . . ?
C6 C5 C10 C12 126.2(2) . . . . ?
C1 N1 C22 C21 -114.5(2) . . . . ?
C1 N1 C22 C17 70.6(2) . . . . ?
C13 C6 C5 C16 3.8(3) . . . . ?
C13 C6 C5 C10 -176.29(19) . . . . ?
C13 C15 C14 C16 1.3(4) . . . . ?
C29 C28 C32 Mg1 68.82(14) . . . . ?
C29 C28 C32 C31 0.3(2) . . . . ?
C29 C30 C31 Mg1 -65.53(15) . . . . ?
C29 C30 C31 C32 -1.0(2) . . . . ?
C22 N1 C1 Mg1 -173.5(2) . . . . ?
C22 N1 C1 C2 -159.65(17) . . . . ?
C22 N1 C1 C3 19.9(3) . . . . ?
C22 C21 C20 C19 -1.2(3) . . . . ?
C22 C21 C40 C26 -140.9(3) . . . . ?
C22 C21 C40 C27 93.3(3) . . . . ?
C22 C17 C18 C19 0.3(4) . . . . ?
C22 C17 C23 C24 -116.8(3) . . . . ?
C22 C17 C23 C25 118.9(3) . . . . ?
C28 C29 C30 Mg1 -61.03(14) . . . . ?
C28 C29 C30 C31 1.2(2) . . . . ?
C28 C29 C33 C34 -10.9(3) . . . . ?
C28 C29 C33 C35 -134.8(3) . . . . ?
C28 C32 C31 Mg1 68.79(14) . . . . ?
C28 C32 C31 C30 0.4(2) . . . . ?
C5 C6 C13 C15 -3.8(3) . . . . ?
C5 C6 C13 C7 173.2(2) . . . . ?
C5 C16 C14 C15 -1.3(4) . . . . ?
C21 C22 C17 C18 -2.3(3) . . . . ?
C21 C22 C17 C23 177.9(2) . . . . ?
C21 C20 C19 C18 -0.8(4) . . . . ?
C30 C29 C28 Mg1 62.92(14) . . . . ?
C30 C29 C28 C32 -0.9(2) . . . . ?
C30 C29 C33 C34 166.2(3) . . . . ?
C30 C29 C33 C35 42.3(4) . . . . ?
C4 C2 C1 Mg1 -170.28(18) . . . . ?
C4 C2 C1 N1 179.96(18) . . . . ?
C4 C2 C1 C3 0.4(3) . . . . ?
C16 C5 C10 C11 70.7(3) . . . . ?
C16 C5 C10 C12 -53.9(3) . . . . ?
C15 C13 C7 C9 58.7(3) . . . . ?
C15 C13 C7 C8 -65.5(3) . . . . ?
C39 O1 C36 C37 -3.0(3) . . . . ?
C20 C21 C40 C26 42.2(4) . . . . ?
C20 C21 C40 C27 -83.5(3) . . . . ?
C20 C19 C18 C17 1.3(4) . . . . ?
C40 C21 C20 C19 175.7(2) . . . . ?
C33 C29 C28 Mg1 -119.4(2) . . . . ?
C33 C29 C28 C32 176.72(19) . . . . ?
C33 C29 C30 Mg1 121.3(2) . . . . ?
C33 C29 C30 C31 -176.45(19) . . . . ?
C17 C22 C21 C20 2.8(3) . . . . ?
C17 C22 C21 C40 -174.1(2) . . . . ?
C7 C13 C15 C14 -175.9(2) . . . . ?
C10 C5 C16 C14 178.8(2) . . . . ?
C18 C17 C23 C24 63.5(3) . . . . ?
C18 C17 C23 C25 -60.8(3) . . . . ?
C36 O1 C39 C38 -7.6(3) . . . . ?
C36 C37 C38 C39 -17.6(5) . . . . ?
C23 C17 C18 C19 180.0(2) . . . . ?
