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#$Date: 2024-05-05 06:49:55 +0300 (Sun, 05 May 2024) $
#$Revision: 291675 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/31/7063104.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_7063104
loop_
_publ_author_name
'Wu, Mengxiang'
'Chen, Ling'
'Yang, Xiaohan'
'Li, Yahong'
_publ_section_title
;
 Magnesium(ii) complexes supported by indole- and pyrrole-containing
 Schiff-base ligands: syntheses, structures, and applications as
 precatalysts in the hydroboration of nitriles and alkynes
;
_journal_issue                   16
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7125
_journal_page_last               7133
_journal_paper_doi               10.1039/D4NJ00492B
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C44 H60 Mg2 N8'
_chemical_formula_sum            'C44 H60 Mg2 N8'
_chemical_formula_weight         749.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-03-07
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-03-18 deposited with the CCDC.	2024-03-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.944(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0809(6)
_cell_length_b                   15.1297(7)
_cell_length_c                   20.6694(10)
_cell_measurement_reflns_used    9866
_cell_measurement_temperature    223.00(10)
_cell_measurement_theta_max      26.907
_cell_measurement_theta_min      2.318
_cell_volume                     4085.3(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker SMART APEX II diffractometer'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      223.00(10)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_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  0.0955
_diffrn_reflns_av_unetI/netI     0.0557
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            89160
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.541
_diffrn_reflns_theta_min         2.249
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  0.7432
_exptl_absorpt_correction_T_min  0.7046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1134 before and 0.0757 after correction.
The Ratio of minimum to maximum transmission is 0.9481.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_description       block
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         9397
_refine_ls_number_restraints     83
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.1402
_refine_ls_R_factor_gt           0.0832
_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)+(0.0381P)²+5.0280P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1505
_refine_ls_wR_factor_ref         0.1759
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6011
_reflns_number_total             9397
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj00492b2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7063101--7063105.cif.'
_cod_database_code               7063104
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.988
_shelx_estimated_absorpt_t_min   0.985
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C32 \\sim C33 \\sim C34 \\sim C35 \\sim C33A \\sim C34A \\sim C35A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
3. Same fragment restrains
{C32, C33A, C34A, C35A} sigma for 1-2: 0.01, 1-3: 0.04
as in
{C32, C33, C34, C35}
4. Others
 Sof(H32C)=Sof(H32D)=Sof(C33A)=Sof(H33C)=Sof(H33D)=Sof(C34A)=Sof(H34C)=
 Sof(H34D)=Sof(C35A)=Sof(H35D)=Sof(H35E)=Sof(H35F)=1-FVAR(1)
 Sof(H32A)=Sof(H32B)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(C34)=Sof(H34A)=Sof(H34B)=
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C9(H9), C31(H31)
5.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C14(H14A,H14B), C19(H19A,
 H19B), C20(H20A,H20B), C32(H32A,H32B), C32(H32C,H32D), C33(H33A,H33B),
 C34(H34A,H34B), C36(H36A,H36B), C41(H41A,H41B), C42(H42A,H42B), C33A(H33C,
 H33D), C34A(H34C,H34D)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C16(H16), C17(H17), C18(H18),
 C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C38(H38), C39(H39), C40(H40)
5.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C35(H35A,H35B,
 H35C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C35A(H35D,H35E,H35F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
C1 C 0.2835(2) 0.46317(18) 0.26616(14) 0.0328(6) Uani 1 1 d . . . . .
C2 C 0.1884(2) 0.49897(19) 0.25105(16) 0.0401(7) Uani 1 1 d . . . . .
H2 H 0.150222 0.535010 0.277895 0.048 Uiso 1 1 calc R U . . .
C3 C 0.1593(2) 0.4712(2) 0.18751(16) 0.0410(7) Uani 1 1 d . . . . .
C4 C 0.0751(2) 0.4855(2) 0.14425(19) 0.0535(9) Uani 1 1 d . . . . .
H4 H 0.020903 0.521722 0.156309 0.064 Uiso 1 1 calc R U . . .
C5 C 0.0719(3) 0.4466(3) 0.08418(19) 0.0602(10) Uani 1 1 d . . . . .
H5 H 0.014785 0.455732 0.055508 0.072 Uiso 1 1 calc R U . . .
C6 C 0.1521(3) 0.3940(3) 0.06522(17) 0.0590(10) Uani 1 1 d . . . . .
H6 H 0.148316 0.367655 0.023989 0.071 Uiso 1 1 calc R U . . .
C7 C 0.2371(3) 0.3799(3) 0.10599(16) 0.0514(9) Uani 1 1 d . . . . .
H7 H 0.291571 0.344909 0.092665 0.062 Uiso 1 1 calc R U . . .
C8 C 0.2412(2) 0.4183(2) 0.16715(15) 0.0385(7) Uani 1 1 d . . . . .
C9 C 0.3497(2) 0.46869(18) 0.32818(14) 0.0330(6) Uani 1 1 d . . . . .
H9 H 0.340474 0.412886 0.352195 0.040 Uiso 1 1 calc R U . . .
C10 C 0.3169(2) 0.5445(2) 0.37173(15) 0.0400(7) Uani 1 1 d . . . . .
H10A H 0.376594 0.563728 0.398733 0.048 Uiso 1 1 calc R U . . .
H10B H 0.295220 0.594495 0.344159 0.048 Uiso 1 1 calc R U . . .
C11 C 0.2306(3) 0.5222(2) 0.41587(17) 0.0500(9) Uani 1 1 d . . . . .
H11A H 0.173816 0.495955 0.389732 0.060 Uiso 1 1 calc R U . . .
H11B H 0.255199 0.477872 0.447544 0.060 Uiso 1 1 calc R U . . .
C12 C 0.1911(3) 0.6018(3) 0.45186(18) 0.0610(10) Uani 1 1 d . . . . .
H12A H 0.169567 0.647061 0.420081 0.073 Uiso 1 1 calc R U . . .
H12B H 0.130420 0.583890 0.474503 0.073 Uiso 1 1 calc R U . . .
C13 C 0.2650(4) 0.6412(4) 0.4989(2) 0.0908(16) Uani 1 1 d . . . . .
H13A H 0.324063 0.661902 0.476809 0.136 Uiso 1 1 calc R U . . .
H13B H 0.286502 0.597194 0.530959 0.136 Uiso 1 1 calc R U . . .
H13C H 0.233421 0.690521 0.520255 0.136 Uiso 1 1 calc R U . . .
C14 C 0.5248(2) 0.4475(2) 0.37078(14) 0.0376(7) Uani 1 1 d . . . . .
H14A H 0.501167 0.479624 0.408406 0.045 Uiso 1 1 calc R U . . .
H14B H 0.595062 0.466693 0.364294 0.045 Uiso 1 1 calc R U . . .
C15 C 0.5268(2) 0.3515(2) 0.38660(16) 0.0449(8) Uani 1 1 d . . . . .
C16 C 0.4721(3) 0.3045(3) 0.43004(18) 0.0605(10) Uani 1 1 d . . . . .
H16 H 0.420826 0.327456 0.455461 0.073 Uiso 1 1 calc R U . . .
C17 C 0.5061(3) 0.2161(3) 0.4300(2) 0.0724(13) Uani 1 1 d . . . . .
H17 H 0.481272 0.169647 0.455068 0.087 Uiso 1 1 calc R U . . .
C18 C 0.5808(3) 0.2102(2) 0.3873(2) 0.0633(11) Uani 1 1 d . . . . .
H18 H 0.617727 0.158991 0.377679 0.076 Uiso 1 1 calc R U . . .
C19 C 0.6595(2) 0.3089(2) 0.30778(17) 0.0474(8) Uani 1 1 d . . . . .
H19A H 0.729780 0.293387 0.322233 0.057 Uiso 1 1 calc R U . . .
H19B H 0.658394 0.372222 0.297828 0.057 Uiso 1 1 calc R U . . .
C20 C 0.6314(2) 0.2584(2) 0.24659(18) 0.0476(8) Uani 1 1 d . . . . .
H20A H 0.681424 0.272403 0.214391 0.057 Uiso 1 1 calc R U . . .
H20B H 0.636916 0.195031 0.255966 0.057 Uiso 1 1 calc R U . . .
C21 C 0.4487(3) 0.2224(2) 0.2497(2) 0.0580(10) Uani 1 1 d . . . . .
H21A H 0.467562 0.160443 0.247895 0.087 Uiso 1 1 calc R U . . .
H21B H 0.382386 0.230884 0.227341 0.087 Uiso 1 1 calc R U . . .
H21C H 0.445330 0.240510 0.294508 0.087 Uiso 1 1 calc R U . . .
C22 C 0.5236(3) 0.2508(2) 0.14826(18) 0.0587(10) Uani 1 1 d . . . . .
H22A H 0.574035 0.284586 0.125927 0.088 Uiso 1 1 calc R U . . .
H22B H 0.455946 0.262665 0.128793 0.088 Uiso 1 1 calc R U . . .
H22C H 0.538611 0.188249 0.144750 0.088 Uiso 1 1 calc R U . . .
C23 C 0.7082(2) 0.52730(18) 0.22018(14) 0.0322(6) Uani 1 1 d . . . . .
C24 C 0.8042(2) 0.49185(19) 0.23299(15) 0.0381(7) Uani 1 1 d . . . . .
H24 H 0.842894 0.459387 0.204148 0.046 Uiso 1 1 calc R U . . .
C25 C 0.8335(2) 0.51386(19) 0.29827(16) 0.0387(7) Uani 1 1 d . . . . .
C26 C 0.9189(2) 0.4958(2) 0.34004(18) 0.0488(8) Uani 1 1 d . . . . .
H26 H 0.974655 0.463529 0.325476 0.059 Uiso 1 1 calc R U . . .
C27 C 0.9195(3) 0.5262(2) 0.40235(18) 0.0544(9) Uani 1 1 d . . . . .
H27 H 0.975879 0.513389 0.430812 0.065 Uiso 1 1 calc R U . . .
C28 C 0.8388(3) 0.5755(3) 0.42482(17) 0.0546(9) Uani 1 1 d . . . . .
H28 H 0.841993 0.596226 0.467743 0.065 Uiso 1 1 calc R U . . .
C29 C 0.7538(2) 0.5943(2) 0.38450(15) 0.0457(8) Uani 1 1 d . . . . .
H29 H 0.698978 0.627207 0.399684 0.055 Uiso 1 1 calc R U . . .
C30 C 0.7512(2) 0.56344(19) 0.32111(14) 0.0347(7) Uani 1 1 d . . . . .
C31 C 0.6408(2) 0.52479(19) 0.15924(13) 0.0331(6) Uani 1 1 d . . . . .
H31 H 0.648951 0.581969 0.136808 0.040 Uiso 1 1 calc R U . . .
C32 C 0.6730(2) 0.4516(2) 0.11295(14) 0.0393(7) Uani 1 1 d D U . . .
H32A H 0.698977 0.401630 0.139046 0.047 Uiso 0.798(6) 1 calc R U P A 1
H32B H 0.611736 0.431251 0.087986 0.047 Uiso 0.798(6) 1 calc R U P A 1
H32C H 0.681517 0.396317 0.137286 0.047 Uiso 0.202(6) 1 calc R U P A 2
H32D H 0.618013 0.442721 0.079553 0.047 Uiso 0.202(6) 1 calc R U P A 2
C33 C 0.7537(4) 0.4764(3) 0.0654(2) 0.0443(15) Uani 0.798(6) 1 d D U P A 1
H33A H 0.734292 0.532520 0.044501 0.053 Uiso 0.798(6) 1 calc R U P A 1
H33B H 0.819384 0.485313 0.089461 0.053 Uiso 0.798(6) 1 calc R U P A 1
C34 C 0.7669(4) 0.4075(3) 0.0138(2) 0.0472(12) Uani 0.798(6) 1 d D U P A 1
H34A H 0.702405 0.401605 -0.012071 0.057 Uiso 0.798(6) 1 calc R U P A 1
H34B H 0.819160 0.427855 -0.015049 0.057 Uiso 0.798(6) 1 calc R U P A 1
C35 C 0.7974(5) 0.3186(3) 0.0400(3) 0.0737(18) Uani 0.798(6) 1 d D U P A 1
H35A H 0.805092 0.277814 0.004360 0.110 Uiso 0.798(6) 1 calc R U P A 1
H35B H 0.744970 0.296848 0.067482 0.110 Uiso 0.798(6) 1 calc R U P A 1
H35C H 0.861838 0.323449 0.065118 0.110 Uiso 0.798(6) 1 calc R U P A 1
C36 C 0.4636(2) 0.5423(2) 0.11832(14) 0.0390(7) Uani 1 1 d . . . . .
H36A H 0.393439 0.524841 0.126892 0.047 Uiso 1 1 calc R U . . .
H36B H 0.484384 0.507556 0.081181 0.047 Uiso 1 1 calc R U . . .
C37 C 0.4625(2) 0.6375(2) 0.09933(16) 0.0447(8) Uani 1 1 d . . . . .
C38 C 0.5145(3) 0.6795(3) 0.05207(19) 0.0642(11) Uani 1 1 d . . . . .
H38 H 0.563027 0.653420 0.026034 0.077 Uiso 1 1 calc R U . . .
C39 C 0.4824(3) 0.7681(3) 0.0494(2) 0.0792(14) Uani 1 1 d . . . . .
H39 H 0.505948 0.811970 0.021664 0.095 Uiso 1 1 calc R U . . .
C40 C 0.4116(3) 0.7786(3) 0.0941(2) 0.0718(12) Uani 1 1 d . . . . .
H40 H 0.376909 0.831414 0.102689 0.086 Uiso 1 1 calc R U . . .
C41 C 0.3338(2) 0.6870(2) 0.17965(17) 0.0486(8) Uani 1 1 d . . . . .
H41A H 0.332015 0.623988 0.190550 0.058 Uiso 1 1 calc R U . . .
H41B H 0.263879 0.704997 0.166345 0.058 Uiso 1 1 calc R U . . .
C42 C 0.3678(2) 0.7382(2) 0.23964(18) 0.0501(9) Uani 1 1 d . . . . .
H42A H 0.366528 0.801344 0.229170 0.060 Uiso 1 1 calc R U . . .
H42B H 0.318277 0.728116 0.272848 0.060 Uiso 1 1 calc R U . . .
C43 C 0.4789(3) 0.7428(2) 0.33612(18) 0.0598(10) Uani 1 1 d . . . . .
H43A H 0.468195 0.806059 0.338997 0.090 Uiso 1 1 calc R U . . .
H43B H 0.546306 0.728065 0.354819 0.090 Uiso 1 1 calc R U . . .
H43C H 0.427244 0.712192 0.359624 0.090 Uiso 1 1 calc R U . . .
C44 C 0.5521(3) 0.7649(2) 0.2340(2) 0.0585(10) Uani 1 1 d . . . . .
H44A H 0.551013 0.747776 0.188771 0.088 Uiso 1 1 calc R U . . .
H44B H 0.618663 0.751271 0.254517 0.088 Uiso 1 1 calc R U . . .
H44C H 0.539309 0.827834 0.237218 0.088 Uiso 1 1 calc R U . . .
Mg1 Mg 0.47227(7) 0.40909(6) 0.22376(4) 0.0294(2) Uani 1 1 d . . . . .
Mg2 Mg 0.51998(7) 0.58132(6) 0.26466(4) 0.0290(2) Uani 1 1 d . . . . .
N1 N 0.31783(17) 0.41321(16) 0.21556(11) 0.0342(5) Uani 1 1 d . . . . .
N2 N 0.45976(17) 0.47433(15) 0.31305(11) 0.0305(5) Uani 1 1 d . . . . .
N3 N 0.59307(19) 0.29275(17) 0.36057(14) 0.0460(7) Uani 1 1 d . . . . .
N4 N 0.52701(18) 0.27668(16) 0.21767(13) 0.0409(6) Uani 1 1 d . . . . .
N5 N 0.67389(17) 0.57183(15) 0.27358(11) 0.0332(5) Uani 1 1 d . . . . .
N6 N 0.53087(17) 0.51741(15) 0.17544(11) 0.0310(5) Uani 1 1 d . . . . .
N7 N 0.3986(2) 0.69885(18) 0.12500(14) 0.0494(7) Uani 1 1 d . . . . .
N8 N 0.47132(19) 0.71528(16) 0.26724(13) 0.0406(6) Uani 1 1 d . . . . .
C33A C 0.7721(14) 0.4719(13) 0.0801(12) 0.047(3) Uani 0.202(6) 1 d D U P A 2
H33C H 0.759706 0.521395 0.050057 0.056 Uiso 0.202(6) 1 calc R U P A 2
H33D H 0.823682 0.491110 0.113178 0.056 Uiso 0.202(6) 1 calc R U P A 2
C34A C 0.8148(12) 0.3960(12) 0.0434(9) 0.052(3) Uani 0.202(6) 1 d D U P A 2
H34C H 0.872053 0.418157 0.019266 0.063 Uiso 0.202(6) 1 calc R U P A 2
H34D H 0.842859 0.352939 0.074966 0.063 Uiso 0.202(6) 1 calc R U P A 2
C35A C 0.7430(15) 0.3482(16) -0.0032(10) 0.074(5) Uani 0.202(6) 1 d D U P A 2
H35D H 0.719629 0.388190 -0.037543 0.111 Uiso 0.202(6) 1 calc R U P A 2
H35E H 0.684658 0.326948 0.019414 0.111 Uiso 0.202(6) 1 calc R U P A 2
H35F H 0.778148 0.298500 -0.021682 0.111 Uiso 0.202(6) 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'
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
C2 C1 C9 129.9(3) . . ?
C2 C1 Mg1 148.1(2) . . ?
C2 C1 N1 111.6(3) . . ?
C9 C1 Mg1 78.74(15) . . ?
N1 C1 C9 118.5(2) . . ?
N1 C1 Mg1 43.50(13) . . ?
C1 C2 H2 126.6 . . ?
C1 C2 C3 106.9(3) . . ?
C3 C2 H2 126.6 . . ?
C2 C3 C8 105.8(3) . . ?
C4 C3 C2 135.5(3) . . ?
C4 C3 C8 118.7(3) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.9(3) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.8(3) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 120.9(4) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 120.5 . . ?
C6 C7 C8 119.0(3) . . ?
C8 C7 H7 120.5 . . ?
C7 C8 C3 120.8(3) . . ?
N1 C8 C3 110.3(3) . . ?
N1 C8 C7 128.9(3) . . ?
C1 C9 H9 107.4 . . ?
C1 C9 C10 111.9(2) . . ?
C10 C9 H9 107.4 . . ?
N2 C9 C1 110.0(2) . . ?
N2 C9 H9 107.4 . . ?
N2 C9 C10 112.5(2) . . ?
C9 C10 H10A 108.5 . . ?
C9 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
C11 C10 C9 115.1(2) . . ?
C11 C10 H10A 108.5 . . ?
C11 C10 H10B 108.5 . . ?
C10 C11 H11A 108.9 . . ?
C10 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 C10 113.5(3) . . ?
C12 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
C11 C12 H12A 108.6 . . ?
C11 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
C13 C12 C11 114.7(3) . . ?
C13 C12 H12A 108.6 . . ?
C13 C12 H12B 108.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H14A C14 H14B 107.3 . . ?
C15 C14 H14A 108.2 . . ?
C15 C14 H14B 108.2 . . ?
N2 C14 H14A 108.2 . . ?
N2 C14 H14B 108.2 . . ?
N2 C14 C15 116.5(3) . . ?
C16 C15 C14 130.1(3) . . ?
N3 C15 C14 123.4(3) . . ?
N3 C15 C16 106.4(3) . . ?
C15 C16 H16 125.8 . . ?
C15 C16 C17 108.4(4) . . ?
C17 C16 H16 125.8 . . ?
C16 C17 H17 126.3 . . ?
C18 C17 C16 107.5(3) . . ?
C18 C17 H17 126.3 . . ?
C17 C18 H18 126.1 . . ?
C17 C18 N3 107.8(3) . . ?
N3 C18 H18 126.1 . . ?
H19A C19 H19B 107.6 . . ?
C20 C19 H19A 108.6 . . ?
C20 C19 H19B 108.6 . . ?
N3 C19 H19A 108.6 . . ?
N3 C19 H19B 108.6 . . ?
N3 C19 C20 114.6(3) . . ?
C19 C20 H20A 108.5 . . ?
C19 C20 H20B 108.5 . . ?
H20A C20 H20B 107.5 . . ?
N4 C20 C19 115.0(3) . . ?
N4 C20 H20A 108.5 . . ?
N4 C20 H20B 108.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N4 C21 H21A 109.5 . . ?
N4 C21 H21B 109.5 . . ?
N4 C21 H21C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N4 C22 H22A 109.5 . . ?
N4 C22 H22B 109.5 . . ?
N4 C22 H22C 109.5 . . ?
C24 C23 C31 129.9(3) . . ?
C24 C23 Mg2 149.3(2) . . ?
C24 C23 N5 111.4(3) . . ?
C31 C23 Mg2 78.11(15) . . ?
N5 C23 C31 118.7(2) . . ?
N5 C23 Mg2 43.10(13) . . ?
C23 C24 H24 126.6 . . ?
C23 C24 C25 106.8(3) . . ?
C25 C24 H24 126.6 . . ?
C26 C25 C24 134.9(3) . . ?
C26 C25 C30 119.6(3) . . ?
C30 C25 C24 105.5(3) . . ?
C25 C26 H26 120.7 . . ?
C27 C26 C25 118.7(3) . . ?
C27 C26 H26 120.7 . . ?
C26 C27 H27 119.1 . . ?
C26 C27 C28 121.8(3) . . ?
C28 C27 H27 119.1 . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.6(3) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 120.7 . . ?
C28 C29 C30 118.6(3) . . ?
C30 C29 H29 120.7 . . ?
C29 C30 C25 120.7(3) . . ?
N5 C30 C25 110.7(3) . . ?
N5 C30 C29 128.5(3) . . ?
C23 C31 H31 107.3 . . ?
C23 C31 C32 111.9(2) . . ?
C32 C31 H31 107.3 . . ?
N6 C31 C23 110.1(2) . . ?
N6 C31 H31 107.3 . . ?
N6 C31 C32 112.5(2) . . ?
C31 C32 H32A 108.2 . . ?
C31 C32 H32B 108.2 . . ?
C31 C32 H32C 108.9 . . ?
C31 C32 H32D 108.9 . . ?
H32A C32 H32B 107.3 . . ?
H32C C32 H32D 107.7 . . ?
C33 C32 C31 116.5(3) . . ?
C33 C32 H32A 108.2 . . ?
C33 C32 H32B 108.2 . . ?
C33A C32 C31 113.5(7) . . ?
C33A C32 H32C 108.9 . . ?
C33A C32 H32D 108.9 . . ?
C32 C33 H33A 108.9 . . ?
C32 C33 H33B 108.9 . . ?
H33A C33 H33B 107.8 . . ?
C34 C33 C32 113.2(4) . . ?
C34 C33 H33A 108.9 . . ?
C34 C33 H33B 108.9 . . ?
C33 C34 H34A 108.8 . . ?
C33 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
C35 C34 C33 113.9(4) . . ?
C35 C34 H34A 108.8 . . ?
C35 C34 H34B 108.8 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
H36A C36 H36B 107.3 . . ?
C37 C36 H36A 108.1 . . ?
C37 C36 H36B 108.1 . . ?
N6 C36 H36A 108.1 . . ?
N6 C36 H36B 108.1 . . ?
N6 C36 C37 116.8(3) . . ?
C38 C37 C36 129.4(3) . . ?
C38 C37 N7 107.2(3) . . ?
N7 C37 C36 123.3(3) . . ?
C37 C38 H38 125.9 . . ?
C37 C38 C39 108.1(4) . . ?
C39 C38 H38 125.9 . . ?
C38 C39 H39 126.3 . . ?
C40 C39 C38 107.5(3) . . ?
C40 C39 H39 126.3 . . ?
C39 C40 H40 125.7 . . ?
C39 C40 N7 108.6(4) . . ?
N7 C40 H40 125.7 . . ?
H41A C41 H41B 107.6 . . ?
C42 C41 H41A 108.6 . . ?
C42 C41 H41B 108.6 . . ?
N7 C41 H41A 108.6 . . ?
N7 C41 H41B 108.6 . . ?
N7 C41 C42 114.5(3) . . ?
C41 C42 H42A 108.5 . . ?
C41 C42 H42B 108.5 . . ?
H42A C42 H42B 107.5 . . ?
N8 C42 C41 114.9(3) . . ?
N8 C42 H42A 108.5 . . ?
N8 C42 H42B 108.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N8 C43 H43A 109.5 . . ?
N8 C43 H43B 109.5 . . ?
N8 C43 H43C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N8 C44 H44A 109.5 . . ?
N8 C44 H44B 109.5 . . ?
N8 C44 H44C 109.5 . . ?
N1 Mg1 N2 86.37(10) . . ?
N1 Mg1 N4 111.19(10) . . ?
N1 Mg1 N6 109.04(10) . . ?
N2 Mg1 N4 122.21(10) . . ?
N6 Mg1 N2 95.64(9) . . ?
N6 Mg1 N4 125.24(10) . . ?
N2 Mg2 N6 96.24(9) . . ?
N2 Mg2 N8 127.51(10) . . ?
N5 Mg2 N2 107.56(10) . . ?
N5 Mg2 N6 86.27(10) . . ?
N5 Mg2 N8 111.36(10) . . ?
N6 Mg2 N8 119.76(10) . . ?
C1 N1 Mg1 108.37(18) . . ?
C8 N1 C1 105.4(2) . . ?
C8 N1 Mg1 138.4(2) . . ?
C9 N2 Mg1 106.03(17) . . ?
C9 N2 Mg2 122.63(17) . . ?
C14 N2 C9 109.6(2) . . ?
C14 N2 Mg1 120.59(18) . . ?
C14 N2 Mg2 112.55(17) . . ?
Mg2 N2 Mg1 83.97(9) . . ?
C15 N3 C18 109.9(3) . . ?
C15 N3 C19 127.0(3) . . ?
C18 N3 C19 122.8(3) . . ?
C20 N4 C21 110.8(3) . . ?
C20 N4 Mg1 117.05(19) . . ?
C21 N4 Mg1 104.52(19) . . ?
C22 N4 C20 108.7(3) . . ?
C22 N4 C21 107.2(3) . . ?
C22 N4 Mg1 108.1(2) . . ?
C23 N5 Mg2 108.88(18) . . ?
C30 N5 C23 105.5(2) . . ?
C30 N5 Mg2 139.75(19) . . ?
C31 N6 Mg1 123.13(17) . . ?
C31 N6 Mg2 105.79(17) . . ?
C36 N6 C31 109.9(2) . . ?
C36 N6 Mg1 111.27(17) . . ?
C36 N6 Mg2 121.29(18) . . ?
Mg1 N6 Mg2 84.13(9) . . ?
C37 N7 C40 108.7(3) . . ?
C37 N7 C41 127.3(3) . . ?
C40 N7 C41 123.8(3) . . ?
C42 N8 C44 111.1(3) . . ?
C42 N8 Mg2 118.79(19) . . ?
C43 N8 C42 108.6(3) . . ?
C43 N8 C44 106.7(3) . . ?
C43 N8 Mg2 106.6(2) . . ?
C44 N8 Mg2 104.35(19) . . ?
C32 C33A H33C 108.6 . . ?
C32 C33A H33D 108.6 . . ?
H33C C33A H33D 107.6 . . ?
C34A C33A C32 114.7(12) . . ?
C34A C33A H33C 108.6 . . ?
C34A C33A H33D 108.6 . . ?
C33A C34A H34C 108.0 . . ?
C33A C34A H34D 108.0 . . ?
H34C C34A H34D 107.2 . . ?
C35A C34A C33A 117.2(16) . . ?
C35A C34A H34C 108.0 . . ?
C35A C34A H34D 108.0 . . ?
C34A C35A H35D 109.5 . . ?
C34A C35A H35E 109.5 . . ?
C34A C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 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
C1 C2 1.378(4) . ?
C1 C9 1.512(4) . ?
C1 Mg1 2.785(3) . ?
C1 N1 1.383(4) . ?
C2 H2 0.9400 . ?
C2 C3 1.413(4) . ?
C3 C4 1.400(4) . ?
C3 C8 1.418(4) . ?
C4 H4 0.9400 . ?
C4 C5 1.373(5) . ?
C5 H5 0.9400 . ?
C5 C6 1.389(5) . ?
C6 H6 0.9400 . ?
C6 C7 1.377(5) . ?
C7 H7 0.9400 . ?
C7 C8 1.390(4) . ?
C8 N1 1.381(4) . ?
C9 H9 0.9900 . ?
C9 C10 1.533(4) . ?
C9 N2 1.491(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 C11 1.525(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 C12 1.520(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 C13 1.463(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 C15 1.490(4) . ?
C14 N2 1.485(4) . ?
C15 C16 1.374(4) . ?
C15 N3 1.370(4) . ?
C16 H16 0.9400 . ?
C16 C17 1.410(5) . ?
C17 H17 0.9400 . ?
C17 C18 1.353(5) . ?
C18 H18 0.9400 . ?
C18 N3 1.379(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 C20 1.507(5) . ?
C19 N3 1.450(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 N4 1.488(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C21 N4 1.494(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C22 N4 1.486(4) . ?
C23 C24 1.379(4) . ?
C23 C31 1.500(4) . ?
C23 Mg2 2.794(3) . ?
C23 N5 1.387(3) . ?
C24 H24 0.9400 . ?
C24 C25 1.423(4) . ?
C25 C26 1.403(4) . ?
C25 C30 1.414(4) . ?
C26 H26 0.9400 . ?
C26 C27 1.367(5) . ?
C27 H27 0.9400 . ?
C27 C28 1.392(5) . ?
C28 H28 0.9400 . ?
C28 C29 1.384(5) . ?
C29 H29 0.9400 . ?
C29 C30 1.390(4) . ?
C30 N5 1.379(4) . ?
C31 H31 0.9900 . ?
C31 C32 1.536(4) . ?
C31 N6 1.497(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32 H32D 0.9800 . ?
C32 C33 1.526(5) . ?
C32 C33A 1.526(9) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 C34 1.507(6) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 C35 1.496(6) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 H35C 0.9700 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 C37 1.493(4) . ?
C36 N6 1.484(4) . ?
C37 C38 1.374(4) . ?
C37 N7 1.374(4) . ?
C38 H38 0.9400 . ?
C38 C39 1.405(6) . ?
C39 H39 0.9400 . ?
C39 C40 1.351(6) . ?
C40 H40 0.9400 . ?
C40 N7 1.380(4) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 C42 1.509(5) . ?
C41 N7 1.457(4) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 N8 1.483(4) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 H43C 0.9700 . ?
C43 N8 1.482(4) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 H44C 0.9700 . ?
C44 N8 1.492(4) . ?
Mg1 N1 2.020(2) . ?
Mg1 N2 2.107(2) . ?
Mg1 N4 2.133(3) . ?
Mg1 N6 2.086(2) . ?
Mg2 N2 2.079(2) . ?
Mg2 N5 2.017(2) . ?
Mg2 N6 2.094(2) . ?
Mg2 N8 2.126(3) . ?
C33A H33C 0.9800 . ?
C33A H33D 0.9800 . ?
C33A C34A 1.500(10) . ?
C34A H34C 0.9800 . ?
C34A H34D 0.9800 . ?
C34A C35A 1.496(10) . ?
C35A H35D 0.9700 . ?
C35A H35E 0.9700 . ?
C35A H35F 0.9700 . ?
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
C1 C2 C3 C4 -178.3(3) . . . . ?
C1 C2 C3 C8 0.0(3) . . . . ?
C1 C9 C10 C11 85.0(3) . . . . ?
C1 C9 N2 C14 -159.7(2) . . . . ?
C1 C9 N2 Mg1 -28.1(2) . . . . ?
C1 C9 N2 Mg2 65.0(3) . . . . ?
C2 C1 C9 C10 -17.8(4) . . . . ?
C2 C1 C9 N2 -143.6(3) . . . . ?
C2 C1 N1 C8 0.1(3) . . . . ?
C2 C1 N1 Mg1 155.5(2) . . . . ?
C2 C3 C4 C5 -180.0(3) . . . . ?
C2 C3 C8 C7 180.0(3) . . . . ?
C2 C3 C8 N1 0.0(3) . . . . ?
C3 C4 C5 C6 -1.0(5) . . . . ?
C3 C8 N1 C1 -0.1(3) . . . . ?
C3 C8 N1 Mg1 -143.5(2) . . . . ?
C4 C3 C8 C7 -1.3(4) . . . . ?
C4 C3 C8 N1 178.7(3) . . . . ?
C4 C5 C6 C7 -0.4(6) . . . . ?
C5 C6 C7 C8 0.9(5) . . . . ?
C6 C7 C8 C3 0.0(5) . . . . ?
C6 C7 C8 N1 179.9(3) . . . . ?
C7 C8 N1 C1 180.0(3) . . . . ?
C7 C8 N1 Mg1 36.6(5) . . . . ?
C8 C3 C4 C5 1.8(5) . . . . ?
C9 C1 C2 C3 -177.9(3) . . . . ?
C9 C1 N1 C8 178.2(2) . . . . ?
C9 C1 N1 Mg1 -26.5(3) . . . . ?
C9 C10 C11 C12 -172.6(3) . . . . ?
C10 C9 N2 C14 74.7(3) . . . . ?
C10 C9 N2 Mg1 -153.7(2) . . . . ?
C10 C9 N2 Mg2 -60.6(3) . . . . ?
C10 C11 C12 C13 -65.7(5) . . . . ?
C14 C15 C16 C17 -176.4(3) . . . . ?
C14 C15 N3 C18 176.4(3) . . . . ?
C14 C15 N3 C19 -10.0(5) . . . . ?
C15 C14 N2 C9 73.2(3) . . . . ?
C15 C14 N2 Mg1 -50.2(3) . . . . ?
C15 C14 N2 Mg2 -146.7(2) . . . . ?
C15 C16 C17 C18 0.4(5) . . . . ?
C16 C15 N3 C18 -0.3(4) . . . . ?
C16 C15 N3 C19 173.3(3) . . . . ?
C16 C17 C18 N3 -0.6(5) . . . . ?
C17 C18 N3 C15 0.5(4) . . . . ?
C17 C18 N3 C19 -173.4(3) . . . . ?
C19 C20 N4 C21 -83.3(3) . . . . ?
C19 C20 N4 C22 159.2(3) . . . . ?
C19 C20 N4 Mg1 36.5(3) . . . . ?
C20 C19 N3 C15 -112.3(4) . . . . ?
C20 C19 N3 C18 60.5(4) . . . . ?
C23 C24 C25 C26 178.0(3) . . . . ?
C23 C24 C25 C30 -0.6(3) . . . . ?
C23 C31 C32 C33 -88.1(4) . . . . ?
C23 C31 C32 C33A -72.5(13) . . . . ?
C23 C31 N6 C36 162.7(2) . . . . ?
C23 C31 N6 Mg1 -63.1(3) . . . . ?
C23 C31 N6 Mg2 30.2(2) . . . . ?
C24 C23 C31 C32 18.2(4) . . . . ?
C24 C23 C31 N6 144.1(3) . . . . ?
C24 C23 N5 C30 -0.2(3) . . . . ?
C24 C23 N5 Mg2 -158.9(2) . . . . ?
C24 C25 C26 C27 -177.7(3) . . . . ?
C24 C25 C30 C29 178.6(3) . . . . ?
C24 C25 C30 N5 0.5(3) . . . . ?
C25 C26 C27 C28 -1.2(5) . . . . ?
C25 C30 N5 C23 -0.2(3) . . . . ?
C25 C30 N5 Mg2 147.8(2) . . . . ?
C26 C25 C30 C29 -0.2(4) . . . . ?
C26 C25 C30 N5 -178.3(3) . . . . ?
C26 C27 C28 C29 1.1(5) . . . . ?
C27 C28 C29 C30 -0.5(5) . . . . ?
C28 C29 C30 C25 0.0(5) . . . . ?
C28 C29 C30 N5 177.8(3) . . . . ?
C29 C30 N5 C23 -178.2(3) . . . . ?
C29 C30 N5 Mg2 -30.2(5) . . . . ?
C30 C25 C26 C27 0.7(5) . . . . ?
C31 C23 C24 C25 179.7(3) . . . . ?
C31 C23 N5 C30 -179.5(2) . . . . ?
C31 C23 N5 Mg2 21.7(3) . . . . ?
C31 C32 C33 C34 -169.3(4) . . . . ?
C31 C32 C33A C34A 170.3(16) . . . . ?
C32 C31 N6 C36 -71.7(3) . . . . ?
C32 C31 N6 Mg1 62.5(3) . . . . ?
C32 C31 N6 Mg2 155.76(19) . . . . ?
C32 C33 C34 C35 -59.0(6) . . . . ?
C32 C33A C34A C35A 50(3) . . . . ?
C36 C37 C38 C39 175.6(4) . . . . ?
C36 C37 N7 C40 -175.8(3) . . . . ?
C36 C37 N7 C41 9.5(5) . . . . ?
C37 C36 N6 C31 -70.0(3) . . . . ?
C37 C36 N6 Mg1 150.2(2) . . . . ?
C37 C36 N6 Mg2 54.0(3) . . . . ?
C37 C38 C39 C40 -0.6(5) . . . . ?
C38 C37 N7 C40 -0.5(4) . . . . ?
C38 C37 N7 C41 -175.1(3) . . . . ?
C38 C39 C40 N7 0.3(5) . . . . ?
C39 C40 N7 C37 0.1(5) . . . . ?
C39 C40 N7 C41 175.0(3) . . . . ?
C41 C42 N8 C43 -158.8(3) . . . . ?
C41 C42 N8 C44 84.2(3) . . . . ?
C41 C42 N8 Mg2 -36.8(4) . . . . ?
C42 C41 N7 C37 110.4(4) . . . . ?
C42 C41 N7 C40 -63.5(4) . . . . ?
Mg1 C1 C2 C3 32.6(5) . . . . ?
Mg1 C1 C9 C10 146.3(2) . . . . ?
Mg1 C1 C9 N2 20.47(18) . . . . ?
Mg1 C1 N1 C8 -155.3(3) . . . . ?
Mg2 C23 C24 C25 -28.2(5) . . . . ?
Mg2 C23 C31 C32 -147.7(2) . . . . ?
Mg2 C23 C31 N6 -21.74(18) . . . . ?
Mg2 C23 N5 C30 158.7(3) . . . . ?
N1 C1 C2 C3 -0.1(3) . . . . ?
N1 C1 C9 C10 164.6(2) . . . . ?
N1 C1 C9 N2 38.7(3) . . . . ?
N2 C9 C10 C11 -150.5(3) . . . . ?
N2 C14 C15 C16 -97.0(4) . . . . ?
N2 C14 C15 N3 87.2(4) . . . . ?
N3 C15 C16 C17 -0.1(4) . . . . ?
N3 C19 C20 N4 59.7(4) . . . . ?
N5 C23 C24 C25 0.5(3) . . . . ?
N5 C23 C31 C32 -162.6(2) . . . . ?
N5 C23 C31 N6 -36.7(3) . . . . ?
N6 C31 C32 C33 147.3(3) . . . . ?
N6 C31 C32 C33A 162.9(13) . . . . ?
N6 C36 C37 C38 98.5(4) . . . . ?
N6 C36 C37 N7 -87.3(4) . . . . ?
N7 C37 C38 C39 0.6(4) . . . . ?
N7 C41 C42 N8 -60.7(4) . . . . ?
