#------------------------------------------------------------------------------
#$Date: 2024-02-04 14:00:14 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289515 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/46/7714641.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_7714641
loop_
_publ_author_name
'Chen, Ming-Tsz'
'Wu, Pei-Zheng'
'Liao, Chi-Chung'
'Hung, Kai-Wei'
'Shen, Pin-Chi'
_publ_section_title
;
 Grignard reagents as deprotonation agents for oxazoline-amido-phenolate
 ligands: structural and catalytic implications with the role of halogen
 ions.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              738
_journal_page_last               745
_journal_paper_doi               10.1039/d3dt03733a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C50 H68 I2 Mg2 N4 O8'
_chemical_formula_sum            'C50 H68 I2 Mg2 N4 O8'
_chemical_formula_weight         1155.50
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-09-23 deposited with the CCDC.	2023-12-07 downloaded from the CCDC.
;
_cell_angle_alpha                109.499(7)
_cell_angle_beta                 98.510(7)
_cell_angle_gamma                94.697(7)
_cell_formula_units_Z            2
_cell_length_a                   9.589(2)
_cell_length_b                   13.949(3)
_cell_length_c                   20.580(5)
_cell_measurement_reflns_used    9889
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.50
_cell_measurement_theta_min      2.93
_cell_volume                     2540.7(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.962
_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  0.0608
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            42609
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.631
_diffrn_reflns_theta_min         2.766
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.318
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelepied
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   0.9281
_exptl_transmission_factor_min   0.6621
_refine_diff_density_max         2.435
_refine_diff_density_min         -1.184
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         10258
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0628
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0562P)²+26.6386P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1502
_refine_ls_wR_factor_ref         0.1681
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8091
_reflns_number_total             10258
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03733a2.cif
_cod_data_source_block           mo_mt52_0m
_cod_depositor_comments
'Adding full bibliography for 7714640--7714642.cif.'
_cod_database_code               7714641
_shelx_shelxl_version_number     2014/7
_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_min   0.693
_shelx_estimated_absorpt_t_max   0.879
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 0.7271(2) 0.16617(15) 0.28364(10) 0.0202(4) Uani 1 1 d . . . . .
Mg2 Mg 0.6296(2) 0.35613(15) 0.25098(11) 0.0220(4) Uani 1 1 d . . . . .
I2 I 0.76642(5) 0.53669(3) 0.36721(2) 0.03315(14) Uani 1 1 d . . . . .
I1 I 0.26650(4) 0.05386(3) 0.19763(2) 0.02841(13) Uani 1 1 d . . . . .
O1 O 0.5991(4) 0.2712(3) 0.3137(2) 0.0227(9) Uani 1 1 d . . . . .
O2 O 0.9631(5) 0.1180(3) 0.4607(2) 0.0274(9) Uani 1 1 d . . . . .
O3 O 0.7697(4) 0.2488(3) 0.2248(2) 0.0222(8) Uani 1 1 d . . . . .
O4 O 0.6653(5) 0.4318(4) 0.0594(3) 0.0390(12) Uani 1 1 d . . . . .
O5 O 0.7501(4) 0.0253(3) 0.2150(2) 0.0236(9) Uani 1 1 d . . . . .
O6 O 0.4352(4) 0.4115(3) 0.2527(2) 0.0253(9) Uani 1 1 d . . . . .
N1 N 0.5746(6) 0.0865(4) 0.3254(3) 0.0212(10) Uani 1 1 d . . . . .
N2 N 0.8713(5) 0.1702(4) 0.3731(3) 0.0236(11) Uani 1 1 d . . . . .
N3 N 0.5094(5) 0.2310(4) 0.1456(3) 0.0220(10) Uani 1 1 d . . . . .
H3B H 0.4680 0.1914 0.1549 0.026 Uiso 1 1 d R U . . .
H3C H 0.507(8) 0.068(5) 0.292(4) 0.024(18) Uiso 1 1 d . . . . .
N4 N 0.6840(6) 0.4232(4) 0.1683(3) 0.0262(11) Uani 1 1 d . . . . .
C1 C 0.5537(6) 0.2666(5) 0.3716(3) 0.0234(12) Uani 1 1 d . . . . .
C2 C 0.5431(6) 0.1715(4) 0.3825(3) 0.0210(12) Uani 1 1 d . . . . .
C3 C 0.5025(6) 0.1628(5) 0.4417(3) 0.0248(12) Uani 1 1 d . . . . .
H3A H 0.4963 0.0983 0.4480 0.030 Uiso 1 1 calc R U . . .
C4 C 0.4704(7) 0.2480(5) 0.4923(3) 0.0302(14) Uani 1 1 d . . . . .
H4A H 0.4433 0.2424 0.5336 0.036 Uiso 1 1 calc R U . . .
C5 C 0.4781(7) 0.3417(5) 0.4820(3) 0.0299(14) Uani 1 1 d . . . . .
H5A H 0.4547 0.3999 0.5164 0.036 Uiso 1 1 calc R U . . .
C6 C 0.5195(7) 0.3522(5) 0.4223(3) 0.0252(12) Uani 1 1 d . . . . .
H6A H 0.5245 0.4168 0.4160 0.030 Uiso 1 1 calc R U . . .
C7 C 0.6228(6) 0.0008(5) 0.3419(3) 0.0220(12) Uani 1 1 d . . . . .
C8 C 0.7595(6) 0.0099(4) 0.3810(3) 0.0205(11) Uani 1 1 d . . . . .
C9 C 0.8026(7) -0.0763(5) 0.3951(3) 0.0273(13) Uani 1 1 d . . . . .
H9A H 0.8937 -0.0702 0.4228 0.033 Uiso 1 1 calc R U . . .
C10 C 0.7153(7) -0.1695(5) 0.3696(4) 0.0310(14) Uani 1 1 d . . . . .
H10A H 0.7461 -0.2273 0.3790 0.037 Uiso 1 1 calc R U . . .
C11 C 0.5810(7) -0.1775(5) 0.3297(4) 0.0313(14) Uani 1 1 d . . . . .
H11A H 0.5206 -0.2416 0.3110 0.038 Uiso 1 1 calc R U . . .
C12 C 0.5351(7) -0.0926(5) 0.3170(3) 0.0287(13) Uani 1 1 d . . . . .
H12A H 0.4424 -0.0986 0.2909 0.034 Uiso 1 1 calc R U . . .
C13 C 0.8638(6) 0.1043(5) 0.4037(3) 0.0237(12) Uani 1 1 d . . . . .
C14 C 1.0673(7) 0.2049(5) 0.4660(4) 0.0332(15) Uani 1 1 d . . . . .
H14A H 1.1549 0.1808 0.4502 0.040 Uiso 1 1 calc R U . . .
H14B H 1.0929 0.2540 0.5149 0.040 Uiso 1 1 calc R U . . .
C15 C 0.9906(7) 0.2544(5) 0.4176(4) 0.0338(15) Uani 1 1 d . . . . .
C16 C 1.0838(10) 0.2820(11) 0.3717(6) 0.085(4) Uani 1 1 d . . . . .
H16A H 1.1607 0.3368 0.4010 0.128 Uiso 1 1 calc R U . . .
H16B H 1.0265 0.3056 0.3380 0.128 Uiso 1 1 calc R U . . .
H16C H 1.1246 0.2214 0.3463 0.128 Uiso 1 1 calc R U . . .
C17 C 0.9216(10) 0.3436(6) 0.4590(5) 0.063(3) Uani 1 1 d . . . . .
H17A H 0.8558 0.3194 0.4842 0.095 Uiso 1 1 calc R U . . .
H17B H 0.8691 0.3720 0.4268 0.095 Uiso 1 1 calc R U . . .
H17C H 0.9954 0.3969 0.4928 0.095 Uiso 1 1 calc R U . . .
C18 C 0.7560(7) 0.1991(5) 0.1560(3) 0.0248(13) Uani 1 1 d . . . . .
C19 C 0.6223(7) 0.1851(5) 0.1117(3) 0.0225(12) Uani 1 1 d . . . . .
C20 C 0.6039(8) 0.1302(5) 0.0404(3) 0.0323(15) Uani 1 1 d . . . . .
H20A H 0.5139 0.1222 0.0113 0.039 Uiso 1 1 calc R U . . .
C21 C 0.7155(9) 0.0869(6) 0.0111(4) 0.0404(17) Uani 1 1 d . . . . .
H21A H 0.7019 0.0485 -0.0376 0.048 Uiso 1 1 calc R U . . .
C22 C 0.8465(8) 0.1004(6) 0.0538(4) 0.0367(16) Uani 1 1 d . . . . .
H22A H 0.9232 0.0712 0.0339 0.044 Uiso 1 1 calc R U . . .
C23 C 0.8685(7) 0.1561(5) 0.1256(4) 0.0300(14) Uani 1 1 d . . . . .
H23A H 0.9597 0.1649 0.1539 0.036 Uiso 1 1 calc R U . . .
C24 C 0.4107(6) 0.2691(4) 0.1041(3) 0.0228(12) Uani 1 1 d . . . . .
C25 C 0.4605(7) 0.3493(5) 0.0827(3) 0.0240(12) Uani 1 1 d . . . . .
C26 C 0.3644(7) 0.3838(5) 0.0390(3) 0.0296(14) Uani 1 1 d . . . . .
H26A H 0.3986 0.4352 0.0221 0.035 Uiso 1 1 calc R U . . .
C27 C 0.2229(8) 0.3441(5) 0.0206(4) 0.0339(15) Uani 1 1 d . . . . .
H27A H 0.1589 0.3691 -0.0077 0.041 Uiso 1 1 calc R U . . .
C28 C 0.1738(8) 0.2670(6) 0.0436(4) 0.0388(17) Uani 1 1 d . . . . .
H28A H 0.0753 0.2407 0.0319 0.047 Uiso 1 1 calc R U . . .
C29 C 0.2667(7) 0.2276(6) 0.0836(4) 0.0334(15) Uani 1 1 d . . . . .
H29A H 0.2321 0.1725 0.0970 0.040 Uiso 1 1 calc R U . . .
C30 C 0.6086(7) 0.4012(5) 0.1072(3) 0.0267(13) Uani 1 1 d . . . . .
C31 C 0.8154(8) 0.4636(6) 0.0900(4) 0.0416(18) Uani 1 1 d . . . . .
H31A H 0.8527 0.5250 0.0806 0.050 Uiso 1 1 calc R U . . .
H31B H 0.8718 0.4077 0.0713 0.050 Uiso 1 1 calc R U . . .
C32 C 0.8192(7) 0.4881(5) 0.1687(4) 0.0333(15) Uani 1 1 d . . . . .
C33 C 0.9502(8) 0.4580(6) 0.2046(4) 0.0401(17) Uani 1 1 d . . . . .
H33A H 1.0359 0.4998 0.2029 0.060 Uiso 1 1 calc R U . . .
H33B H 0.9557 0.3852 0.1804 0.060 Uiso 1 1 calc R U . . .
H33C H 0.9433 0.4695 0.2536 0.060 Uiso 1 1 calc R U . . .
C34 C 0.8069(9) 0.6023(6) 0.2040(4) 0.0435(18) Uani 1 1 d . . . . .
H34A H 0.8977 0.6441 0.2088 0.065 Uiso 1 1 calc R U . . .
H34B H 0.7834 0.6139 0.2505 0.065 Uiso 1 1 calc R U . . .
H34C H 0.7316 0.6219 0.1752 0.065 Uiso 1 1 calc R U . . .
C35 C 0.6429(7) -0.0425(5) 0.1556(4) 0.0334(15) Uani 1 1 d . . . . .
H35A H 0.6332 -0.0160 0.1164 0.040 Uiso 1 1 calc R U . . .
H35B H 0.5491 -0.0487 0.1696 0.040 Uiso 1 1 calc R U . . .
C36 C 0.6971(8) -0.1437(5) 0.1349(4) 0.0399(17) Uani 1 1 d . . . . .
H36A H 0.6628 -0.1837 0.0844 0.048 Uiso 1 1 calc R U . . .
H36B H 0.6676 -0.1847 0.1629 0.048 Uiso 1 1 calc R U . . .
C37 C 0.8581(8) -0.1130(6) 0.1510(4) 0.0417(18) Uani 1 1 d . . . . .
H37A H 0.9084 -0.1692 0.1577 0.050 Uiso 1 1 calc R U . . .
H37B H 0.8914 -0.0936 0.1133 0.050 Uiso 1 1 calc R U . . .
C38 C 0.8794(7) -0.0219(6) 0.2183(4) 0.0346(15) Uani 1 1 d . . . . .
H38A H 0.8935 -0.0443 0.2594 0.041 Uiso 1 1 calc R U . . .
H38B H 0.9634 0.0271 0.2220 0.041 Uiso 1 1 calc R U . . .
C39 C 0.3100(6) 0.3765(6) 0.2742(4) 0.0315(14) Uani 1 1 d . . . . .
H39A H 0.3301 0.3245 0.2961 0.038 Uiso 1 1 calc R U . . .
H39B H 0.2307 0.3460 0.2336 0.038 Uiso 1 1 calc R U . . .
C40 C 0.2734(7) 0.4721(5) 0.3271(4) 0.0332(15) Uani 1 1 d . . . . .
H40A H 0.3131 0.4779 0.3757 0.040 Uiso 1 1 calc R U . . .
H40B H 0.1689 0.4712 0.3221 0.040 Uiso 1 1 calc R U . . .
C41 C 0.3425(8) 0.5608(6) 0.3090(4) 0.0381(16) Uani 1 1 d . . . . .
H41A H 0.2699 0.6014 0.2966 0.046 Uiso 1 1 calc R U . . .
H41B H 0.4148 0.6069 0.3492 0.046 Uiso 1 1 calc R U . . .
C42 C 0.4107(8) 0.5099(5) 0.2471(4) 0.0345(15) Uani 1 1 d . . . . .
H42A H 0.3465 0.5005 0.2024 0.041 Uiso 1 1 calc R U . . .
H42B H 0.5016 0.5513 0.2496 0.041 Uiso 1 1 calc R U . . .
O7 O 0.3257(9) 0.7556(7) 0.1072(5) 0.095(3) Uani 1 1 d . . . . .
C43 C 0.1681(8) 0.7476(6) 0.0794(5) 0.0458(19) Uani 1 1 d . . . . .
H43A H 0.1290 0.8079 0.1080 0.055 Uiso 1 1 calc R U . . .
H43B H 0.1526 0.7452 0.0303 0.055 Uiso 1 1 calc R U . . .
C44 C 0.1016(8) 0.6582(8) 0.0833(6) 0.065(3) Uani 1 1 d . . . . .
H44A H 0.0115 0.6717 0.1005 0.077 Uiso 1 1 calc R U . . .
H44B H 0.0778 0.6051 0.0358 0.077 Uiso 1 1 calc R U . . .
C45 C 0.1853(10) 0.6224(7) 0.1267(5) 0.055(2) Uani 1 1 d . . . . .
H45A H 0.1749 0.5465 0.1071 0.066 Uiso 1 1 calc R U . . .
H45B H 0.1573 0.6431 0.1733 0.066 Uiso 1 1 calc R U . . .
C46 C 0.3350(10) 0.6669(8) 0.1332(6) 0.066(3) Uani 1 1 d . . . . .
H46A H 0.3869 0.6153 0.1044 0.079 Uiso 1 1 calc R U . . .
H46B H 0.3850 0.6911 0.1827 0.079 Uiso 1 1 calc R U . . .
O8 O 0.1761(9) 0.9504(6) 0.3563(4) 0.080(2) Uani 1 1 d . . . . .
C47 C 0.1265(9) 0.8485(6) 0.2948(4) 0.0419(17) Uani 1 1 d . . . . .
H47A H 0.0217 0.8309 0.2867 0.050 Uiso 1 1 calc R U . . .
H47B H 0.1534 0.8538 0.2513 0.050 Uiso 1 1 calc R U . . .
C48 C 0.1942(7) 0.7732(5) 0.3133(3) 0.0246(13) Uani 1 1 d . . . . .
H48A H 0.2921 0.7742 0.3034 0.030 Uiso 1 1 calc R U . . .
H48B H 0.1404 0.7040 0.2867 0.030 Uiso 1 1 calc R U . . .
C49 C 0.1971(11) 0.7985(7) 0.3866(5) 0.052(2) Uani 1 1 d . . . . .
H49A H 0.2687 0.7641 0.4071 0.062 Uiso 1 1 calc R U . . .
H49B H 0.1026 0.7779 0.3956 0.062 Uiso 1 1 calc R U . . .
C50 C 0.2371(10) 0.9131(7) 0.4167(4) 0.048(2) Uani 1 1 d . . . . .
H50A H 0.3418 0.9321 0.4300 0.058 Uiso 1 1 calc R U . . .
H50B H 0.1941 0.9432 0.4585 0.058 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'
I I -0.4742 1.8119 '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 O3 81.24(18) . . ?
O1 Mg1 O5 147.1(2) . . ?
O3 Mg1 O5 97.67(19) . . ?
O1 Mg1 N2 108.6(2) . . ?
O3 Mg1 N2 122.8(2) . . ?
O5 Mg1 N2 99.6(2) . . ?
O1 Mg1 N1 78.66(19) . . ?
O3 Mg1 N1 151.0(2) . . ?
O5 Mg1 N1 88.26(19) . . ?
N2 Mg1 N1 83.6(2) . . ?
O1 Mg1 C1 27.40(17) . . ?
O3 Mg1 C1 107.91(19) . . ?
O5 Mg1 C1 143.20(19) . . ?
N2 Mg1 C1 88.5(2) . . ?
N1 Mg1 C1 56.81(19) . . ?
O1 Mg1 C18 95.97(18) . . ?
O3 Mg1 C18 24.42(17) . . ?
O5 Mg1 C18 74.77(18) . . ?
N2 Mg1 C18 134.6(2) . . ?
N1 Mg1 C18 139.6(2) . . ?
C1 Mg1 C18 123.19(19) . . ?
O1 Mg1 Mg2 40.25(13) . . ?
O3 Mg1 Mg2 41.06(13) . . ?
O5 Mg1 Mg2 128.90(15) . . ?
N2 Mg1 Mg2 126.21(16) . . ?
N1 Mg1 Mg2 115.47(16) . . ?
C1 Mg1 Mg2 67.34(14) . . ?
C18 Mg1 Mg2 57.61(14) . . ?
O1 Mg2 O6 95.96(18) . . ?
O1 Mg2 O3 77.49(17) . . ?
O6 Mg2 O3 157.4(2) . . ?
O1 Mg2 N4 168.4(2) . . ?
O6 Mg2 N4 92.95(19) . . ?
O3 Mg2 N4 91.47(19) . . ?
O1 Mg2 N3 96.31(18) . . ?
O6 Mg2 N3 83.88(19) . . ?
O3 Mg2 N3 75.46(18) . . ?
N4 Mg2 N3 77.28(19) . . ?
O1 Mg2 I2 93.66(14) . . ?
O6 Mg2 I2 91.02(14) . . ?
O3 Mg2 I2 110.87(14) . . ?
N4 Mg2 I2 93.56(15) . . ?
N3 Mg2 I2 169.22(15) . . ?
O1 Mg2 Mg1 38.66(12) . . ?
O6 Mg2 Mg1 130.23(15) . . ?
O3 Mg2 Mg1 38.89(12) . . ?
N4 Mg2 Mg1 130.09(16) . . ?
N3 Mg2 Mg1 83.26(14) . . ?
I2 Mg2 Mg1 107.20(7) . . ?
C1 O1 Mg1 109.8(3) . . ?
C1 O1 Mg2 147.4(4) . . ?
Mg1 O1 Mg2 101.10(19) . . ?
C13 O2 C14 105.5(5) . . ?
C18 O3 Mg1 117.4(4) . . ?
C18 O3 Mg2 113.9(4) . . ?
Mg1 O3 Mg2 100.05(19) . . ?
C30 O4 C31 104.6(5) . . ?
C38 O5 C35 109.4(5) . . ?
C38 O5 Mg1 124.1(4) . . ?
C35 O5 Mg1 126.5(4) . . ?
C39 O6 C42 105.0(5) . . ?
C39 O6 Mg2 129.3(4) . . ?
C42 O6 Mg2 124.4(4) . . ?
C7 N1 C2 117.4(5) . . ?
C7 N1 Mg1 114.7(4) . . ?
C2 N1 Mg1 101.5(4) . . ?
C7 N1 H3C 112(5) . . ?
C2 N1 H3C 109(5) . . ?
Mg1 N1 H3C 100(5) . . ?
C13 N2 C15 106.6(5) . . ?
C13 N2 Mg1 125.2(4) . . ?
C15 N2 Mg1 127.9(4) . . ?
C24 N3 C19 115.2(5) . . ?
C24 N3 Mg2 114.1(4) . . ?
C19 N3 Mg2 104.2(3) . . ?
C24 N3 H3B 107.5 . . ?
C19 N3 H3B 108.3 . . ?
Mg2 N3 H3B 107.1 . . ?
C30 N4 C32 105.4(5) . . ?
C30 N4 Mg2 124.8(4) . . ?
C32 N4 Mg2 129.2(4) . . ?
O1 C1 C6 122.8(5) . . ?
O1 C1 C2 118.7(5) . . ?
C6 C1 C2 118.5(5) . . ?
O1 C1 Mg1 42.8(3) . . ?
C6 C1 Mg1 153.3(5) . . ?
C2 C1 Mg1 80.1(4) . . ?
C3 C2 C1 121.3(6) . . ?
C3 C2 N1 124.5(5) . . ?
C1 C2 N1 114.1(5) . . ?
C2 C3 C4 120.2(6) . . ?
C2 C3 H3A 119.9 . . ?
C4 C3 H3A 119.9 . . ?
C3 C4 C5 119.3(6) . . ?
C3 C4 H4A 120.3 . . ?
C5 C4 H4A 120.3 . . ?
C4 C5 C6 121.4(6) . . ?
C4 C5 H5A 119.3 . . ?
C6 C5 H5A 119.3 . . ?
C5 C6 C1 119.3(6) . . ?
C5 C6 H6A 120.4 . . ?
C1 C6 H6A 120.4 . . ?
C12 C7 C8 119.6(6) . . ?
C12 C7 N1 119.6(6) . . ?
C8 C7 N1 120.8(5) . . ?
C7 C8 C9 118.8(5) . . ?
C7 C8 C13 122.6(5) . . ?
C9 C8 C13 118.5(5) . . ?
C10 C9 C8 121.4(6) . . ?
C10 C9 H9A 119.3 . . ?
C8 C9 H9A 119.3 . . ?
C9 C10 C11 119.0(6) . . ?
C9 C10 H10A 120.5 . . ?
C11 C10 H10A 120.5 . . ?
C12 C11 C10 120.5(6) . . ?
C12 C11 H11A 119.8 . . ?
C10 C11 H11A 119.8 . . ?
C7 C12 C11 120.8(6) . . ?
C7 C12 H12A 119.6 . . ?
C11 C12 H12A 119.6 . . ?
N2 C13 O2 118.2(5) . . ?
N2 C13 C8 126.5(5) . . ?
O2 C13 C8 115.2(5) . . ?
O2 C14 C15 104.1(5) . . ?
O2 C14 H14A 110.9 . . ?
C15 C14 H14A 110.9 . . ?
O2 C14 H14B 110.9 . . ?
C15 C14 H14B 110.9 . . ?
H14A C14 H14B 108.9 . . ?
C16 C15 N2 109.9(6) . . ?
C16 C15 C17 113.4(8) . . ?
N2 C15 C17 106.8(6) . . ?
C16 C15 C14 112.9(7) . . ?
N2 C15 C14 102.3(5) . . ?
C17 C15 C14 110.7(6) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O3 C18 C23 122.3(6) . . ?
O3 C18 C19 119.5(6) . . ?
C23 C18 C19 118.1(6) . . ?
O3 C18 Mg1 38.1(2) . . ?
C23 C18 Mg1 114.3(4) . . ?
C19 C18 Mg1 111.9(4) . . ?
C20 C19 C18 120.6(6) . . ?
C20 C19 N3 123.3(6) . . ?
C18 C19 N3 116.1(5) . . ?
C19 C20 C21 120.7(7) . . ?
C19 C20 H20A 119.7 . . ?
C21 C20 H20A 119.7 . . ?
C22 C21 C20 119.2(7) . . ?
C22 C21 H21A 120.4 . . ?
C20 C21 H21A 120.4 . . ?
C21 C22 C23 121.4(7) . . ?
C21 C22 H22A 119.3 . . ?
C23 C22 H22A 119.3 . . ?
C22 C23 C18 120.0(7) . . ?
C22 C23 H23A 120.0 . . ?
C18 C23 H23A 120.0 . . ?
C29 C24 C25 119.2(6) . . ?
C29 C24 N3 121.7(5) . . ?
C25 C24 N3 119.1(5) . . ?
C24 C25 C26 119.1(6) . . ?
C24 C25 C30 121.5(5) . . ?
C26 C25 C30 119.3(6) . . ?
C27 C26 C25 121.0(6) . . ?
C27 C26 H26A 119.5 . . ?
C25 C26 H26A 119.5 . . ?
C26 C27 C28 119.5(6) . . ?
C26 C27 H27A 120.3 . . ?
C28 C27 H27A 120.3 . . ?
C27 C28 C29 121.1(7) . . ?
C27 C28 H28A 119.5 . . ?
C29 C28 H28A 119.5 . . ?
C28 C29 C24 120.0(6) . . ?
C28 C29 H29A 120.0 . . ?
C24 C29 H29A 120.0 . . ?
N4 C30 O4 118.4(6) . . ?
N4 C30 C25 126.8(6) . . ?
O4 C30 C25 114.7(5) . . ?
O4 C31 C32 103.6(5) . . ?
O4 C31 H31A 111.0 . . ?
C32 C31 H31A 111.0 . . ?
O4 C31 H31B 111.0 . . ?
C32 C31 H31B 111.0 . . ?
H31A C31 H31B 109.0 . . ?
N4 C32 C33 111.4(5) . . ?
N4 C32 C31 101.6(5) . . ?
C33 C32 C31 112.8(6) . . ?
N4 C32 C34 109.3(6) . . ?
C33 C32 C34 111.6(6) . . ?
C31 C32 C34 109.7(6) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O5 C35 C36 104.9(5) . . ?
O5 C35 H35A 110.8 . . ?
C36 C35 H35A 110.8 . . ?
O5 C35 H35B 110.8 . . ?
C36 C35 H35B 110.8 . . ?
H35A C35 H35B 108.8 . . ?
C35 C36 C37 102.8(6) . . ?
C35 C36 H36A 111.2 . . ?
C37 C36 H36A 111.2 . . ?
C35 C36 H36B 111.2 . . ?
C37 C36 H36B 111.2 . . ?
H36A C36 H36B 109.1 . . ?
C38 C37 C36 102.2(6) . . ?
C38 C37 H37A 111.3 . . ?
C36 C37 H37A 111.3 . . ?
C38 C37 H37B 111.3 . . ?
C36 C37 H37B 111.3 . . ?
H37A C37 H37B 109.2 . . ?
O5 C38 C37 105.5(5) . . ?
O5 C38 H38A 110.6 . . ?
C37 C38 H38A 110.6 . . ?
O5 C38 H38B 110.6 . . ?
C37 C38 H38B 110.6 . . ?
H38A C38 H38B 108.8 . . ?
O6 C39 C40 104.9(5) . . ?
O6 C39 H39A 110.8 . . ?
C40 C39 H39A 110.8 . . ?
O6 C39 H39B 110.8 . . ?
C40 C39 H39B 110.8 . . ?
H39A C39 H39B 108.8 . . ?
C39 C40 C41 104.1(6) . . ?
C39 C40 H40A 110.9 . . ?
C41 C40 H40A 110.9 . . ?
C39 C40 H40B 110.9 . . ?
C41 C40 H40B 110.9 . . ?
H40A C40 H40B 109.0 . . ?
C42 C41 C40 105.0(6) . . ?
C42 C41 H41A 110.7 . . ?
C40 C41 H41A 110.7 . . ?
C42 C41 H41B 110.7 . . ?
C40 C41 H41B 110.7 . . ?
H41A C41 H41B 108.8 . . ?
O6 C42 C41 104.4(5) . . ?
O6 C42 H42A 110.9 . . ?
C41 C42 H42A 110.9 . . ?
O6 C42 H42B 110.9 . . ?
C41 C42 H42B 110.9 . . ?
H42A C42 H42B 108.9 . . ?
C46 O7 C43 103.8(7) . . ?
C44 C43 O7 107.3(7) . . ?
C44 C43 H43A 110.2 . . ?
O7 C43 H43A 110.2 . . ?
C44 C43 H43B 110.2 . . ?
O7 C43 H43B 110.2 . . ?
H43A C43 H43B 108.5 . . ?
C45 C44 C43 111.8(7) . . ?
C45 C44 H44A 109.3 . . ?
C43 C44 H44A 109.3 . . ?
C45 C44 H44B 109.3 . . ?
C43 C44 H44B 109.3 . . ?
H44A C44 H44B 107.9 . . ?
C44 C45 C46 107.7(7) . . ?
C44 C45 H45A 110.2 . . ?
C46 C45 H45A 110.2 . . ?
C44 C45 H45B 110.2 . . ?
C46 C45 H45B 110.2 . . ?
H45A C45 H45B 108.5 . . ?
C45 C46 O7 105.5(7) . . ?
C45 C46 H46A 110.6 . . ?
O7 C46 H46A 110.6 . . ?
C45 C46 H46B 110.6 . . ?
O7 C46 H46B 110.6 . . ?
H46A C46 H46B 108.8 . . ?
C47 O8 C50 102.0(6) . . ?
C48 C47 O8 106.7(6) . . ?
C48 C47 H47A 110.4 . . ?
O8 C47 H47A 110.4 . . ?
C48 C47 H47B 110.4 . . ?
O8 C47 H47B 110.4 . . ?
H47A C47 H47B 108.6 . . ?
C47 C48 C49 105.8(6) . . ?
C47 C48 H48A 110.6 . . ?
C49 C48 H48A 110.6 . . ?
C47 C48 H48B 110.6 . . ?
C49 C48 H48B 110.6 . . ?
H48A C48 H48B 108.7 . . ?
C48 C49 C50 104.3(7) . . ?
C48 C49 H49A 110.9 . . ?
C50 C49 H49A 110.9 . . ?
C48 C49 H49B 110.9 . . ?
C50 C49 H49B 110.9 . . ?
H49A C49 H49B 108.9 . . ?
C49 C50 O8 104.3(7) . . ?
C49 C50 H50A 110.9 . . ?
O8 C50 H50A 110.9 . . ?
C49 C50 H50B 110.9 . . ?
O8 C50 H50B 110.9 . . ?
H50A C50 H50B 108.9 . . ?
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 1.988(5) . ?
Mg1 O3 1.991(4) . ?
Mg1 O5 2.053(5) . ?
Mg1 N2 2.113(5) . ?
Mg1 N1 2.203(5) . ?
Mg1 C1 2.754(6) . ?
Mg1 C18 2.862(6) . ?
Mg1 Mg2 3.123(3) . ?
Mg2 O1 2.056(4) . ?
Mg2 O6 2.076(5) . ?
Mg2 O3 2.083(5) . ?
Mg2 N4 2.300(6) . ?
Mg2 N3 2.342(5) . ?
Mg2 I2 2.880(2) . ?
O1 C1 1.347(7) . ?
O2 C13 1.346(7) . ?
O2 C14 1.470(8) . ?
O3 C18 1.333(7) . ?
O4 C30 1.358(8) . ?
O4 C31 1.451(9) . ?
O5 C38 1.454(8) . ?
O5 C35 1.463(8) . ?
O6 C39 1.442(7) . ?
O6 C42 1.450(7) . ?
N1 C7 1.440(8) . ?
N1 C2 1.453(7) . ?
N1 H3C 0.82(7) . ?
N2 C13 1.280(8) . ?
N2 C15 1.510(8) . ?
N3 C24 1.432(7) . ?
N3 C19 1.452(8) . ?
N3 H3B 0.7470 . ?
N4 C30 1.279(8) . ?
N4 C32 1.517(8) . ?
C1 C6 1.398(9) . ?
C1 C2 1.416(8) . ?
C2 C3 1.371(8) . ?
C3 C4 1.385(9) . ?
C3 H3A 0.9500 . ?
C4 C5 1.390(10) . ?
C4 H4A 0.9500 . ?
C5 C6 1.395(9) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C12 1.383(9) . ?
C7 C8 1.406(8) . ?
C8 C9 1.407(8) . ?
C8 C13 1.479(8) . ?
C9 C10 1.380(9) . ?
C9 H9A 0.9500 . ?
C10 C11 1.395(10) . ?
C10 H10A 0.9500 . ?
C11 C12 1.387(9) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C14 C15 1.528(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.508(11) . ?
C15 C17 1.518(12) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C23 1.403(9) . ?
C18 C19 1.417(8) . ?
C19 C20 1.385(9) . ?
C20 C21 1.388(11) . ?
C20 H20A 0.9500 . ?
C21 C22 1.382(11) . ?
C21 H21A 0.9500 . ?
C22 C23 1.394(10) . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?
C24 C29 1.397(9) . ?
C24 C25 1.407(8) . ?
C25 C26 1.416(8) . ?
C25 C30 1.473(9) . ?
C26 C27 1.370(10) . ?
C26 H26A 0.9500 . ?
C27 C28 1.387(10) . ?
C27 H27A 0.9500 . ?
C28 C29 1.392(9) . ?
C28 H28A 0.9500 . ?
C29 H29A 0.9500 . ?
C31 C32 1.534(10) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.523(10) . ?
C32 C34 1.538(10) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.493(9) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.524(10) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.508(10) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.519(10) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.534(10) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.508(10) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
O7 C46 1.506(12) . ?
O7 C43 1.516(11) . ?
C43 C44 1.386(10) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.357(12) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.486(12) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
O8 C47 1.536(11) . ?
O8 C50 1.557(11) . ?
C47 C48 1.407(9) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.425(10) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.502(12) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
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 C1 C6 150.3(5) . . . . ?
Mg2 O1 C1 C6 -10.2(11) . . . . ?
Mg1 O1 C1 C2 -28.2(6) . . . . ?
Mg2 O1 C1 C2 171.3(5) . . . . ?
Mg2 O1 C1 Mg1 -160.5(9) . . . . ?
O1 C1 C2 C3 177.6(5) . . . . ?
C6 C1 C2 C3 -1.0(9) . . . . ?
Mg1 C1 C2 C3 158.6(6) . . . . ?
O1 C1 C2 N1 -4.0(8) . . . . ?
C6 C1 C2 N1 177.3(5) . . . . ?
Mg1 C1 C2 N1 -23.1(4) . . . . ?
C7 N1 C2 C3 -26.3(8) . . . . ?
Mg1 N1 C2 C3 -152.2(5) . . . . ?
C7 N1 C2 C1 155.5(5) . . . . ?
Mg1 N1 C2 C1 29.5(6) . . . . ?
C1 C2 C3 C4 0.2(9) . . . . ?
N1 C2 C3 C4 -178.0(6) . . . . ?
C2 C3 C4 C5 0.8(10) . . . . ?
C3 C4 C5 C6 -0.9(10) . . . . ?
C4 C5 C6 C1 0.1(10) . . . . ?
O1 C1 C6 C5 -177.7(6) . . . . ?
C2 C1 C6 C5 0.8(9) . . . . ?
Mg1 C1 C6 C5 -129.2(9) . . . . ?
C2 N1 C7 C12 110.7(6) . . . . ?
Mg1 N1 C7 C12 -130.1(5) . . . . ?
C2 N1 C7 C8 -71.4(7) . . . . ?
Mg1 N1 C7 C8 47.7(6) . . . . ?
C12 C7 C8 C9 -1.3(9) . . . . ?
N1 C7 C8 C9 -179.2(5) . . . . ?
C12 C7 C8 C13 174.2(6) . . . . ?
N1 C7 C8 C13 -3.7(9) . . . . ?
C7 C8 C9 C10 2.0(9) . . . . ?
C13 C8 C9 C10 -173.8(6) . . . . ?
C8 C9 C10 C11 -0.7(10) . . . . ?
C9 C10 C11 C12 -1.2(10) . . . . ?
C8 C7 C12 C11 -0.5(9) . . . . ?
N1 C7 C12 C11 177.4(6) . . . . ?
C10 C11 C12 C7 1.8(10) . . . . ?
C15 N2 C13 O2 -5.4(8) . . . . ?
Mg1 N2 C13 O2 -179.3(4) . . . . ?
C15 N2 C13 C8 177.7(6) . . . . ?
Mg1 N2 C13 C8 3.8(9) . . . . ?
C14 O2 C13 N2 -6.7(8) . . . . ?
C14 O2 C13 C8 170.5(5) . . . . ?
C7 C8 C13 N2 -27.6(10) . . . . ?
C9 C8 C13 N2 147.9(6) . . . . ?
C7 C8 C13 O2 155.5(6) . . . . ?
C9 C8 C13 O2 -29.0(8) . . . . ?
C13 O2 C14 C15 15.3(7) . . . . ?
C13 N2 C15 C16 134.6(8) . . . . ?
Mg1 N2 C15 C16 -51.7(9) . . . . ?
C13 N2 C15 C17 -102.0(7) . . . . ?
Mg1 N2 C15 C17 71.7(7) . . . . ?
C13 N2 C15 C14 14.4(7) . . . . ?
Mg1 N2 C15 C14 -171.9(5) . . . . ?
O2 C14 C15 C16 -135.7(7) . . . . ?
O2 C14 C15 N2 -17.7(7) . . . . ?
O2 C14 C15 C17 95.9(7) . . . . ?
Mg1 O3 C18 C23 -89.1(6) . . . . ?
Mg2 O3 C18 C23 154.5(5) . . . . ?
Mg1 O3 C18 C19 88.4(6) . . . . ?
Mg2 O3 C18 C19 -28.0(7) . . . . ?
Mg2 O3 C18 Mg1 -116.4(4) . . . . ?
O3 C18 C19 C20 -177.5(5) . . . . ?
C23 C18 C19 C20 0.1(9) . . . . ?
Mg1 C18 C19 C20 -135.8(5) . . . . ?
O3 C18 C19 N3 2.4(8) . . . . ?
C23 C18 C19 N3 -180.0(5) . . . . ?
Mg1 C18 C19 N3 44.1(6) . . . . ?
C24 N3 C19 C20 -34.2(8) . . . . ?
Mg2 N3 C19 C20 -160.1(5) . . . . ?
C24 N3 C19 C18 145.9(5) . . . . ?
Mg2 N3 C19 C18 20.1(6) . . . . ?
C18 C19 C20 C21 0.7(10) . . . . ?
N3 C19 C20 C21 -179.2(6) . . . . ?
C19 C20 C21 C22 -1.0(10) . . . . ?
C20 C21 C22 C23 0.3(11) . . . . ?
C21 C22 C23 C18 0.5(10) . . . . ?
O3 C18 C23 C22 176.8(6) . . . . ?
C19 C18 C23 C22 -0.7(9) . . . . ?
Mg1 C18 C23 C22 134.1(5) . . . . ?
C19 N3 C24 C29 116.5(7) . . . . ?
Mg2 N3 C24 C29 -122.9(6) . . . . ?
C19 N3 C24 C25 -62.6(7) . . . . ?
Mg2 N3 C24 C25 57.9(6) . . . . ?
C29 C24 C25 C26 -2.1(9) . . . . ?
N3 C24 C25 C26 177.1(6) . . . . ?
C29 C24 C25 C30 175.2(6) . . . . ?
N3 C24 C25 C30 -5.6(9) . . . . ?
C24 C25 C26 C27 3.6(10) . . . . ?
C30 C25 C26 C27 -173.8(6) . . . . ?
C25 C26 C27 C28 -1.7(11) . . . . ?
C26 C27 C28 C29 -1.7(12) . . . . ?
C27 C28 C29 C24 3.1(12) . . . . ?
C25 C24 C29 C28 -1.2(10) . . . . ?
N3 C24 C29 C28 179.7(6) . . . . ?
C32 N4 C30 O4 4.2(8) . . . . ?
Mg2 N4 C30 O4 -168.5(4) . . . . ?
C32 N4 C30 C25 -172.6(6) . . . . ?
Mg2 N4 C30 C25 14.7(10) . . . . ?
C31 O4 C30 N4 12.4(8) . . . . ?
C31 O4 C30 C25 -170.4(6) . . . . ?
C24 C25 C30 N4 -37.4(10) . . . . ?
C26 C25 C30 N4 139.9(7) . . . . ?
C24 C25 C30 O4 145.7(6) . . . . ?
C26 C25 C30 O4 -37.0(9) . . . . ?
C30 O4 C31 C32 -22.5(7) . . . . ?
C30 N4 C32 C33 -138.1(6) . . . . ?
Mg2 N4 C32 C33 34.1(8) . . . . ?
C30 N4 C32 C31 -17.8(7) . . . . ?
Mg2 N4 C32 C31 154.4(5) . . . . ?
C30 N4 C32 C34 98.1(7) . . . . ?
Mg2 N4 C32 C34 -89.7(6) . . . . ?
O4 C31 C32 N4 24.3(7) . . . . ?
O4 C31 C32 C33 143.6(6) . . . . ?
O4 C31 C32 C34 -91.3(7) . . . . ?
C38 O5 C35 C36 14.8(7) . . . . ?
Mg1 O5 C35 C36 -165.8(4) . . . . ?
O5 C35 C36 C37 -33.1(8) . . . . ?
C35 C36 C37 C38 38.7(8) . . . . ?
C35 O5 C38 C37 10.0(7) . . . . ?
Mg1 O5 C38 C37 -169.5(5) . . . . ?
C36 C37 C38 O5 -30.0(8) . . . . ?
C42 O6 C39 C40 -39.6(6) . . . . ?
Mg2 O6 C39 C40 127.7(5) . . . . ?
O6 C39 C40 C41 23.1(7) . . . . ?
C39 C40 C41 C42 0.9(7) . . . . ?
C39 O6 C42 C41 40.0(7) . . . . ?
Mg2 O6 C42 C41 -128.0(5) . . . . ?
C40 C41 C42 O6 -24.4(7) . . . . ?
C46 O7 C43 C44 -5.5(12) . . . . ?
O7 C43 C44 C45 17.0(14) . . . . ?
C43 C44 C45 C46 -21.3(14) . . . . ?
C44 C45 C46 O7 16.5(13) . . . . ?
C43 O7 C46 C45 -6.3(12) . . . . ?
C50 O8 C47 C48 -17.2(8) . . . . ?
O8 C47 C48 C49 37.4(9) . . . . ?
C47 C48 C49 C50 -42.3(9) . . . . ?
C48 C49 C50 O8 29.8(9) . . . . ?
C47 O8 C50 C49 -7.8(9) . . . . ?
