# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_10
_database_code_depnum_ccdc_archive 'CCDC 1898542'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2019-02-21 deposited with the CCDC.	2019-03-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H66 Mg N4 O2'
_chemical_formula_sum            'C36 H66 Mg N4 O2'
_chemical_formula_weight         611.24

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.2379(10)
_cell_length_b                   15.8571(13)
_cell_length_c                   16.2460(6)
_cell_angle_alpha                99.671(7)
_cell_angle_beta                 111.819(8)
_cell_angle_gamma                104.575(6)
_cell_volume                     2710.0(4)
_cell_formula_units_Z            3
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    48185
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1014
_exptl_absorpt_coefficient_mu    0.085
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 0 0.087
-1 1 0 0.035
1 1 -1 0.098
-1 -1 1 0.212
0 0 1 0.122
0 0 -1 0.071
-1 0 1 0.169
-1 0 -1 0.131
0 -1 0 0.194


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.980
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            48086
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.67
_diffrn_reflns_theta_max         27.50
_reflns_number_total             12222
_reflns_number_gt                8609
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0293P)²+2.3653P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12222
_refine_ls_number_parameters     583
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0598
_refine_ls_wR_factor_ref         0.1356
_refine_ls_wR_factor_gt          0.1137
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_restrained_S_all      1.126
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg2 Mg 0.5000 0.5000 0.0000 0.01766(19) Uani 1 2 d S . .
Mg1 Mg 0.18745(6) 0.17476(4) 0.34707(4) 0.01747(14) Uani 1 1 d . . .
O2 O 0.30564(13) 0.21337(10) 0.49704(9) 0.0276(3) Uani 1 1 d . . .
N5 N 0.59384(15) 0.62919(11) -0.01362(11) 0.0200(3) Uani 1 1 d . . .
N1 N 0.02107(15) 0.16329(11) 0.36565(11) 0.0201(3) Uani 1 1 d . . .
O3 O 0.60905(13) 0.55430(10) 0.15320(9) 0.0280(3) Uani 1 1 d . . .
N2 N 0.08939(15) 0.04600(11) 0.35863(11) 0.0199(3) Uani 1 1 d . . .
O1 O 0.06432(13) 0.13650(10) 0.19573(9) 0.0265(3) Uani 1 1 d . . .
N4 N 0.33855(15) 0.17878(11) 0.30991(11) 0.0195(3) Uani 1 1 d . . .
N6 N 0.66990(15) 0.51551(11) -0.01583(11) 0.0206(3) Uani 1 1 d . . .
C15 C 0.36622(17) 0.26732(13) 0.31713(13) 0.0193(4) Uani 1 1 d . . .
N3 N 0.29777(15) 0.30576(11) 0.34675(11) 0.0199(3) Uani 1 1 d . . .
C37 C 0.68779(17) 0.60183(13) -0.01440(12) 0.0189(4) Uani 1 1 d . . .
C9 C 0.22473(18) -0.04072(14) 0.41488(14) 0.0238(4) Uani 1 1 d . . .
H9A H 0.2606 -0.0016 0.4779 0.029 Uiso 1 1 d R . .
H9B H 0.2734 -0.0139 0.3845 0.029 Uiso 1 1 d R . .
C16 C 0.32028(19) 0.40322(13) 0.36409(13) 0.0213(4) Uani 1 1 d . . .
H16 H 0.4095 0.4346 0.3829 0.026 Uiso 1 1 d R . .
C1 C 0.00191(17) 0.07746(13) 0.36675(13) 0.0189(4) Uani 1 1 d . . .
C8 C 0.08977(18) -0.04454(13) 0.36386(13) 0.0204(4) Uani 1 1 d . . .
H8 H 0.0442 -0.0639 0.3997 0.024 Uiso 1 1 d R . .
C22 C 0.39716(18) 0.12424(14) 0.27175(13) 0.0213(4) Uani 1 1 d . . .
H22 H 0.4307 0.1557 0.2347 0.026 Uiso 1 1 d R . .
C2 C -0.06619(18) 0.20974(14) 0.36879(14) 0.0220(4) Uani 1 1 d . . .
H2 H -0.1472 0.1643 0.3534 0.026 Uiso 1 1 d R . .
C3 C -0.0180(2) 0.27423(15) 0.46556(14) 0.0258(4) Uani 1 1 d . . .
H3A H 0.0673 0.3133 0.4844 0.031 Uiso 1 1 d R . .
H3B H -0.0162 0.2387 0.5089 0.031 Uiso 1 1 d R . .
C54 C 0.5695(2) 0.52598(16) 0.21980(14) 0.0292(5) Uani 1 1 d . . .
H54A H 0.5036 0.4668 0.1915 0.035 Uiso 1 1 d R . .
H54B H 0.5382 0.5694 0.2448 0.035 Uiso 1 1 d R . .
C29 C -0.05249(19) 0.06167(15) 0.14737(14) 0.0272(5) Uani 1 1 d . . .
H29A H -0.1036 0.0621 0.1809 0.033 Uiso 1 1 d R . .
H29B H -0.0382 0.0040 0.1402 0.033 Uiso 1 1 d R . .
C7 C -0.0836(2) 0.26280(16) 0.29689(14) 0.0284(5) Uani 1 1 d . . .
H7A H -0.1237 0.2202 0.2352 0.034 Uiso 1 1 d R . .
H7B H -0.0019 0.3010 0.3063 0.034 Uiso 1 1 d R . .
C43 C 0.4663(2) 0.72060(14) -0.07098(14) 0.0255(4) Uani 1 1 d . . .
H43A H 0.4080 0.6892 -0.0496 0.031 Uiso 1 1 d R . .
H43B H 0.4402 0.6867 -0.1346 0.031 Uiso 1 1 d R . .
C38 C 0.59696(19) 0.72182(13) -0.01143(14) 0.0223(4) Uani 1 1 d . . .
H38 H 0.6535 0.7476 -0.0376 0.027 Uiso 1 1 d R . .
C17 C 0.2892(2) 0.43696(14) 0.44306(14) 0.0256(5) Uani 1 1 d . . .
H17A H 0.3418 0.4257 0.4986 0.031 Uiso 1 1 d R . .
H17B H 0.2027 0.4030 0.4271 0.031 Uiso 1 1 d R . .
C50 C 0.80627(19) 0.66459(15) -0.01135(15) 0.0274(5) Uani 1 1 d . . .
H50A H 0.8760 0.6467 0.0208 0.033 Uiso 1 1 d R . .
H50B H 0.8214 0.7261 0.0204 0.033 Uiso 1 1 d R . .
H50C H 0.7964 0.6607 -0.0735 0.033 Uiso 1 1 d R . .
C31 C -0.0059(2) 0.12267(14) 0.03633(14) 0.0279(5) Uani 1 1 d . . .
H31A H 0.0261 0.0791 0.0125 0.034 Uiso 1 1 d R . .
H31B H -0.0286 0.1579 -0.0066 0.034 Uiso 1 1 d R . .
C28 C 0.4650(2) 0.31793(15) 0.29137(15) 0.0279(5) Uani 1 1 d . . .
H28A H 0.5386 0.3018 0.3168 0.033 Uiso 1 1 d R . .
H28B H 0.4861 0.3823 0.3157 0.033 Uiso 1 1 d R . .
H28C H 0.4331 0.3018 0.2251 0.033 Uiso 1 1 d R . .
C27 C 0.29964(19) 0.03233(14) 0.20895(14) 0.0241(4) Uani 1 1 d . . .
H27A H 0.2357 0.0413 0.1575 0.029 Uiso 1 1 d R . .
H27B H 0.2596 0.0040 0.2437 0.029 Uiso 1 1 d R . .
C44 C 0.75816(19) 0.47085(14) -0.02219(15) 0.0251(4) Uani 1 1 d . . .
H44 H 0.8137 0.5076 -0.0433 0.030 Uiso 1 1 d R . .
C18 C 0.3082(2) 0.53835(15) 0.46301(16) 0.0324(5) Uani 1 1 d . . .
H18A H 0.2825 0.5561 0.5111 0.039 Uiso 1 1 d R . .
H18B H 0.3964 0.5729 0.4857 0.039 Uiso 1 1 d R . .
C26 C 0.3557(2) -0.03134(15) 0.17113(15) 0.0299(5) Uani 1 1 d . . .
H26A H 0.2910 -0.0901 0.1347 0.036 Uiso 1 1 d R . .
H26B H 0.3878 -0.0064 0.1308 0.036 Uiso 1 1 d R . .
C14 C -0.1105(2) 0.02057(15) 0.37577(16) 0.0299(5) Uani 1 1 d . . .
H14A H -0.1088 0.0479 0.4338 0.036 Uiso 1 1 d R . .
H14B H -0.1081 -0.0398 0.3732 0.036 Uiso 1 1 d R . .
H14C H -0.1860 0.0176 0.3258 0.036 Uiso 1 1 d R . .
C21 C 0.2444(2) 0.42659(14) 0.27797(14) 0.0283(5) Uani 1 1 d . . .
H21A H 0.1563 0.3923 0.2561 0.034 Uiso 1 1 d R . .
H21B H 0.2688 0.4083 0.2292 0.034 Uiso 1 1 d R . .
C23 C 0.50489(19) 0.11115(16) 0.34878(15) 0.0281(5) Uani 1 1 d . . .
H23A H 0.5698 0.1699 0.3852 0.034 Uiso 1 1 d R . .
H23B H 0.4738 0.0860 0.3895 0.034 Uiso 1 1 d R . .
C32 C 0.0872(2) 0.18354(15) 0.13197(14) 0.0297(5) Uani 1 1 d . . .
H32A H 0.1721 0.1937 0.1389 0.036 Uiso 1 1 d R . .
H32B H 0.0755 0.2420 0.1430 0.036 Uiso 1 1 d R . .
C13 C 0.0258(2) -0.11432(14) 0.26811(15) 0.0274(5) Uani 1 1 d . . .
H13A H -0.0619 -0.1201 0.2392 0.033 Uiso 1 1 d R . .
H13B H 0.0642 -0.0926 0.2296 0.033 Uiso 1 1 d R . .
C51 C 0.73528(19) 0.61671(15) 0.20585(14) 0.0279(5) Uani 1 1 d . . .
H51A H 0.7360 0.6771 0.2304 0.033 Uiso 1 1 d R . .
H51B H 0.7802 0.6204 0.1677 0.033 Uiso 1 1 d R . .
C52 C 0.7941(2) 0.57798(17) 0.28376(15) 0.0331(5) Uani 1 1 d . . .
H52A H 0.8390 0.5407 0.2675 0.040 Uiso 1 1 d R . .
H52B H 0.8516 0.6264 0.3404 0.040 Uiso 1 1 d R . .
C4 C -0.0979(2) 0.33347(17) 0.47060(16) 0.0338(5) Uani 1 1 d . . .
H4A H -0.1809 0.2953 0.4586 0.041 Uiso 1 1 d R . .
H4B H -0.0600 0.3755 0.5324 0.041 Uiso 1 1 d R . .
C49 C 0.6864(2) 0.37751(16) -0.09333(16) 0.0316(5) Uani 1 1 d . . .
H49A H 0.6229 0.3439 -0.0775 0.038 Uiso 1 1 d R . .
H49B H 0.6441 0.3850 -0.1539 0.038 Uiso 1 1 d R . .
C30 C -0.1163(2) 0.07606(16) 0.05399(15) 0.0317(5) Uani 1 1 d . . .
H30A H -0.1663 0.1144 0.0562 0.038 Uiso 1 1 d R . .
H30B H -0.1693 0.0185 0.0067 0.038 Uiso 1 1 d R . .
C36 C 0.4388(2) 0.25544(18) 0.54132(16) 0.0361(6) Uani 1 1 d . . .
H36A H 0.4625 0.3210 0.5640 0.043 Uiso 1 1 d R . .
H36B H 0.4745 0.2418 0.4986 0.043 Uiso 1 1 d R . .
C33 C 0.2658(2) 0.20005(17) 0.56763(14) 0.0298(5) Uani 1 1 d . . .
H33A H 0.1941 0.1445 0.5442 0.036 Uiso 1 1 d R . .
H33B H 0.2423 0.2508 0.5884 0.036 Uiso 1 1 d R . .
C34 C 0.3758(2) 0.19417(18) 0.64665(16) 0.0356(5) Uani 1 1 d . . .
H34A H 0.3957 0.2373 0.7045 0.043 Uiso 1 1 d R . .
H34B H 0.3576 0.1333 0.6536 0.043 Uiso 1 1 d R . .
C20 C 0.2630(2) 0.52784(15) 0.29709(16) 0.0343(5) Uani 1 1 d . . .
H20A H 0.3491 0.5620 0.3119 0.041 Uiso 1 1 d R . .
H20B H 0.2088 0.5386 0.2419 0.041 Uiso 1 1 d R . .
C6 C -0.1623(2) 0.32259(18) 0.30319(16) 0.0376(6) Uani 1 1 d . . .
H6A H -0.1662 0.3575 0.2592 0.045 Uiso 1 1 d R . .
H6B H -0.2471 0.2841 0.2868 0.045 Uiso 1 1 d R . .
C19 C 0.2332(3) 0.56081(16) 0.37679(17) 0.0383(6) Uani 1 1 d . . .
H19A H 0.2521 0.6262 0.3906 0.046 Uiso 1 1 d R . .
H19B H 0.1444 0.5324 0.3587 0.046 Uiso 1 1 d R . .
C25 C 0.4608(2) -0.04386(16) 0.24930(16) 0.0344(5) Uani 1 1 d . . .
H25A H 0.4978 -0.0820 0.2236 0.041 Uiso 1 1 d R . .
H25B H 0.4271 -0.0742 0.2862 0.041 Uiso 1 1 d R . .
C45 C 0.8382(2) 0.46278(17) 0.07208(17) 0.0343(5) Uani 1 1 d . . .
H45A H 0.8911 0.5233 0.1137 0.041 Uiso 1 1 d R . .
H45B H 0.7835 0.4351 0.0980 0.041 Uiso 1 1 d R . .
C24 C 0.5610(2) 0.04772(17) 0.31061(16) 0.0362(6) Uani 1 1 d . . .
H24A H 0.6254 0.0386 0.3616 0.043 Uiso 1 1 d R . .
H24B H 0.5999 0.0756 0.2750 0.043 Uiso 1 1 d R . .
C5 C -0.1078(2) 0.38672(17) 0.39992(17) 0.0376(6) Uani 1 1 d . . .
H5A H -0.1609 0.4224 0.4023 0.045 Uiso 1 1 d R . .
H5B H -0.0254 0.4283 0.4148 0.045 Uiso 1 1 d R . .
C10 C 0.2351(2) -0.13424(16) 0.41755(16) 0.0328(5) Uani 1 1 d . . .
H10A H 0.3228 -0.1286 0.4460 0.039 Uiso 1 1 d R . .
H10B H 0.1965 -0.1577 0.4553 0.039 Uiso 1 1 d R . .
C39 C 0.6444(2) 0.78214(15) 0.08714(15) 0.0308(5) Uani 1 1 d . . .
H39A H 0.7306 0.7872 0.1228 0.037 Uiso 1 1 d R . .
H39B H 0.5948 0.7536 0.1161 0.037 Uiso 1 1 d R . .
C11 C 0.1711(2) -0.20093(16) 0.32104(17) 0.0397(6) Uani 1 1 d . . .
H11A H 0.1751 -0.2605 0.3252 0.048 Uiso 1 1 d R . .
H11B H 0.2150 -0.1807 0.2851 0.048 Uiso 1 1 d R . .
C40 C 0.6387(3) 0.87746(16) 0.08993(19) 0.0430(6) Uani 1 1 d . . .
H40A H 0.6963 0.9090 0.0681 0.052 Uiso 1 1 d R . .
H40B H 0.6646 0.9117 0.1534 0.052 Uiso 1 1 d R . .
C12 C 0.0347(2) -0.20775(15) 0.27279(18) 0.0379(6) Uani 1 1 d . . .
H12A H -0.0034 -0.2489 0.2105 0.046 Uiso 1 1 d R . .
H12B H -0.0107 -0.2325 0.3061 0.046 Uiso 1 1 d R . .
C41 C 0.5074(3) 0.87369(16) 0.03044(18) 0.0410(6) Uani 1 1 d . . .
H41A H 0.4514 0.8484 0.0563 0.049 Uiso 1 1 d R . .
H41B H 0.5078 0.9350 0.0307 0.049 Uiso 1 1 d R . .
C42 C 0.4604(3) 0.81603(16) -0.06827(16) 0.0365(6) Uani 1 1 d . . .
H42A H 0.5106 0.8451 -0.0966 0.044 Uiso 1 1 d R . .
H42B H 0.3744 0.8115 -0.1037 0.044 Uiso 1 1 d R . .
C35 C 0.4827(2) 0.2163(2) 0.61929(19) 0.0460(7) Uani 1 1 d . . .
H35A H 0.5579 0.2602 0.6708 0.055 Uiso 1 1 d R . .
H35B H 0.5004 0.1620 0.5999 0.055 Uiso 1 1 d R . .
C47 C 0.8447(3) 0.31344(19) -0.0046(2) 0.0498(7) Uani 1 1 d . . .
H47A H 0.7880 0.2780 0.0156 0.060 Uiso 1 1 d R . .
H47B H 0.9009 0.2812 -0.0094 0.060 Uiso 1 1 d R . .
C46 C 0.9207(2) 0.40651(19) 0.0665(2) 0.0502(7) Uani 1 1 d . . .
H46A H 0.9628 0.3984 0.1268 0.060 Uiso 1 1 d R . .
H46B H 0.9844 0.4390 0.0502 0.060 Uiso 1 1 d R . .
C53 C 0.6835(2) 0.5215(2) 0.29475(18) 0.0436(7) Uani 1 1 d . . .
H53A H 0.6815 0.4590 0.2875 0.052 Uiso 1 1 d R . .
H53B H 0.6885 0.5460 0.3554 0.052 Uiso 1 1 d R . .
C48 C 0.7707(3) 0.32263(18) -0.0986(2) 0.0468(7) Uani 1 1 d . . .
H48A H 0.8277 0.3521 -0.1219 0.056 Uiso 1 1 d R . .
H48B H 0.7195 0.2624 -0.1415 0.056 Uiso 1 1 d R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
Mg2 N6 2.1474(16) . ?
Mg2 N6 2.1474(16) 2_665 ?
Mg2 N5 2.1729(16) 2_665 ?
Mg2 N5 2.1730(16) . ?
Mg2 O3 2.2248(14) . ?
Mg2 O3 2.2248(14) 2_665 ?
Mg2 C37 2.5696(18) 2_665 ?
Mg2 C37 2.5696(18) . ?
Mg1 N1 2.1353(17) . ?
Mg1 N4 2.1380(17) . ?
Mg1 N2 2.1696(17) . ?
Mg1 N3 2.1761(17) . ?
Mg1 O2 2.1992(15) . ?
Mg1 O1 2.2290(15) . ?
Mg1 C1 2.5652(19) . ?
Mg1 C15 2.567(2) . ?
O2 C36 1.428(2) . ?
O2 C33 1.429(2) . ?
N5 C37 1.331(3) . ?
N5 C38 1.454(3) . ?
N1 C1 1.326(3) . ?
N1 C2 1.452(2) . ?
O3 C54 1.432(2) . ?
O3 C51 1.436(2) . ?
N2 C1 1.328(2) . ?
N2 C8 1.453(2) . ?
O1 C29 1.438(2) . ?
O1 C32 1.442(2) . ?
N4 C15 1.332(3) . ?
N4 C22 1.452(2) . ?
N6 C37 1.325(3) . ?
N6 C44 1.457(3) . ?
C15 N3 1.328(3) . ?
C15 C28 1.511(3) . ?
N3 C16 1.458(2) . ?
C37 C50 1.516(3) . ?
C9 C10 1.526(3) . ?
C9 C8 1.528(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C16 C17 1.520(3) . ?
C16 C21 1.529(3) . ?
C16 H16 0.9801 . ?
C1 C14 1.516(3) . ?
C8 C13 1.529(3) . ?
C8 H8 0.9801 . ?
C22 C27 1.520(3) . ?
C22 C23 1.532(3) . ?
C22 H22 0.9799 . ?
C2 C3 1.527(3) . ?
C2 C7 1.534(3) . ?
C2 H2 0.9801 . ?
C3 C4 1.530(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C54 C53 1.501(3) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9702 . ?
C29 C30 1.513(3) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C7 C6 1.529(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9701 . ?
C43 C38 1.524(3) . ?
C43 C42 1.527(3) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9701 . ?
C38 C39 1.527(3) . ?
C38 H38 0.9799 . ?
C17 C18 1.525(3) . ?
C17 H17A 0.9699 . ?
C17 H17B 0.9699 . ?
C50 H50A 0.9599 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9601 . ?
C31 C32 1.507(3) . ?
C31 C30 1.520(3) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9701 . ?
C28 H28A 0.9601 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C27 C26 1.524(3) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C44 C49 1.521(3) . ?
C44 C45 1.528(3) . ?
C44 H44 0.9800 . ?
C18 C19 1.519(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C26 C25 1.518(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C21 C20 1.524(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C23 C24 1.524(3) . ?
C23 H23A 0.9701 . ?
C23 H23B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C13 C12 1.525(3) . ?
C13 H13A 0.9699 . ?
C13 H13B 0.9702 . ?
C51 C52 1.518(3) . ?
C51 H51A 0.9701 . ?
C51 H51B 0.9700 . ?
C52 C53 1.513(3) . ?
C52 H52A 0.9699 . ?
C52 H52B 0.9701 . ?
C4 C5 1.523(3) . ?
C4 H4A 0.9699 . ?
C4 H4B 0.9700 . ?
C49 C48 1.523(3) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9701 . ?
C30 H30A 0.9698 . ?
C30 H30B 0.9700 . ?
C36 C35 1.485(3) . ?
C36 H36A 0.9699 . ?
C36 H36B 0.9701 . ?
C33 C34 1.512(3) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.512(3) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C20 C19 1.518(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9699 . ?
C6 C5 1.514(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9699 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C25 C24 1.522(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C45 C46 1.523(3) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9701 . ?
C24 H24A 0.9701 . ?
C24 H24B 0.9701 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C10 C11 1.518(3) . ?
C10 H10A 0.9701 . ?
C10 H10B 0.9700 . ?
C39 C40 1.525(3) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C11 C12 1.524(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9701 . ?
C40 C41 1.515(4) . ?
C40 H40A 0.9701 . ?
C40 H40B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9701 . ?
C41 C42 1.515(3) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9699 . ?
C42 H42A 0.9701 . ?
C42 H42B 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C47 C48 1.511(4) . ?
C47 C46 1.522(4) . ?
C47 H47A 0.9701 . ?
C47 H47B 0.9701 . ?
C46 H46A 0.9699 . ?
C46 H46B 0.9700 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9698 . ?
C48 H48A 0.9701 . ?
C48 H48B 0.9700 . ?

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
N6 Mg2 N6 180.00(8) . 2_665 ?
N6 Mg2 N5 117.91(6) . 2_665 ?
N6 Mg2 N5 62.09(6) 2_665 2_665 ?
N6 Mg2 N5 62.09(6) . . ?
N6 Mg2 N5 117.91(6) 2_665 . ?
N5 Mg2 N5 180.0 2_665 . ?
N6 Mg2 O3 90.58(6) . . ?
N6 Mg2 O3 89.42(6) 2_665 . ?
N5 Mg2 O3 90.37(6) 2_665 . ?
N5 Mg2 O3 89.63(6) . . ?
N6 Mg2 O3 89.42(6) . 2_665 ?
N6 Mg2 O3 90.58(6) 2_665 2_665 ?
N5 Mg2 O3 89.63(6) 2_665 2_665 ?
N5 Mg2 O3 90.37(6) . 2_665 ?
O3 Mg2 O3 180.0 . 2_665 ?
N6 Mg2 C37 148.98(6) . 2_665 ?
N6 Mg2 C37 31.03(6) 2_665 2_665 ?
N5 Mg2 C37 31.18(6) 2_665 2_665 ?
N5 Mg2 C37 148.82(6) . 2_665 ?
O3 Mg2 C37 91.84(5) . 2_665 ?
O3 Mg2 C37 88.16(5) 2_665 2_665 ?
N6 Mg2 C37 31.02(6) . . ?
N6 Mg2 C37 148.98(6) 2_665 . ?
N5 Mg2 C37 148.82(6) 2_665 . ?
N5 Mg2 C37 31.18(6) . . ?
O3 Mg2 C37 88.16(5) . . ?
O3 Mg2 C37 91.84(5) 2_665 . ?
C37 Mg2 C37 180.0 2_665 . ?
N1 Mg1 N4 172.65(7) . . ?
N1 Mg1 N2 62.26(6) . . ?
N4 Mg1 N2 116.93(7) . . ?
N1 Mg1 N3 119.15(7) . . ?
N4 Mg1 N3 62.32(6) . . ?
N2 Mg1 N3 175.29(7) . . ?
N1 Mg1 O2 92.64(6) . . ?
N4 Mg1 O2 94.63(6) . . ?
N2 Mg1 O2 87.57(6) . . ?
N3 Mg1 O2 87.86(6) . . ?
N1 Mg1 O1 86.14(6) . . ?
N4 Mg1 O1 86.61(6) . . ?
N2 Mg1 O1 92.22(6) . . ?
N3 Mg1 O1 92.36(6) . . ?
O2 Mg1 O1 178.70(7) . . ?
N1 Mg1 C1 31.09(6) . . ?
N4 Mg1 C1 147.49(7) . . ?
N2 Mg1 C1 31.17(6) . . ?
N3 Mg1 C1 150.09(7) . . ?
O2 Mg1 C1 90.56(6) . . ?
O1 Mg1 C1 88.60(6) . . ?
N1 Mg1 C15 149.41(7) . . ?
N4 Mg1 C15 31.23(6) . . ?
N2 Mg1 C15 148.10(7) . . ?
N3 Mg1 C15 31.14(6) . . ?
O2 Mg1 C15 92.68(6) . . ?
O1 Mg1 C15 88.17(6) . . ?
C1 Mg1 C15 176.64(7) . . ?
C36 O2 C33 107.37(15) . . ?
C36 O2 Mg1 125.31(12) . . ?
C33 O2 Mg1 127.31(12) . . ?
C37 N5 C38 121.96(16) . . ?
C37 N5 Mg2 91.09(12) . . ?
C38 N5 Mg2 146.40(13) . . ?
C1 N1 C2 123.13(16) . . ?
C1 N1 Mg1 92.66(12) . . ?
C2 N1 Mg1 143.95(13) . . ?
C54 O3 C51 105.66(15) . . ?
C54 O3 Mg2 125.68(12) . . ?
C51 O3 Mg2 128.41(12) . . ?
C1 N2 C8 122.57(16) . . ?
C1 N2 Mg1 91.09(12) . . ?
C8 N2 Mg1 146.27(13) . . ?
C29 O1 C32 109.63(15) . . ?
C29 O1 Mg1 124.63(11) . . ?
C32 O1 Mg1 125.73(12) . . ?
C15 N4 C22 121.59(16) . . ?
C15 N4 Mg1 92.47(12) . . ?
C22 N4 Mg1 144.95(13) . . ?
C37 N6 C44 122.68(16) . . ?
C37 N6 Mg2 92.36(12) . . ?
C44 N6 Mg2 144.88(13) . . ?
N3 C15 N4 114.13(17) . . ?
N3 C15 C28 123.60(18) . . ?
N4 C15 C28 122.26(18) . . ?
N3 C15 Mg1 57.94(10) . . ?
N4 C15 Mg1 56.30(10) . . ?
C28 C15 Mg1 175.43(14) . . ?
C15 N3 C16 121.63(16) . . ?
C15 N3 Mg1 90.93(12) . . ?
C16 N3 Mg1 147.45(13) . . ?
N6 C37 N5 114.06(17) . . ?
N6 C37 C50 123.01(18) . . ?
N5 C37 C50 122.92(18) . . ?
N6 C37 Mg2 56.62(10) . . ?
N5 C37 Mg2 57.72(10) . . ?
C50 C37 Mg2 173.67(14) . . ?
C10 C9 C8 112.99(17) . . ?
C10 C9 H9A 109.0 . . ?
C8 C9 H9A 109.1 . . ?
C10 C9 H9B 108.9 . . ?
C8 C9 H9B 108.9 . . ?
H9A C9 H9B 107.8 . . ?
N3 C16 C17 109.62(16) . . ?
N3 C16 C21 112.26(16) . . ?
C17 C16 C21 109.93(17) . . ?
N3 C16 H16 108.3 . . ?
C17 C16 H16 108.3 . . ?
C21 C16 H16 108.3 . . ?
N1 C1 N2 113.98(17) . . ?
N1 C1 C14 122.71(18) . . ?
N2 C1 C14 123.31(18) . . ?
N1 C1 Mg1 56.25(10) . . ?
N2 C1 Mg1 57.74(10) . . ?
C14 C1 Mg1 178.19(15) . . ?
N2 C8 C9 109.29(15) . . ?
N2 C8 C13 112.19(16) . . ?
C9 C8 C13 110.34(17) . . ?
N2 C8 H8 108.3 . . ?
C9 C8 H8 108.3 . . ?
C13 C8 H8 108.3 . . ?
N4 C22 C27 109.52(16) . . ?
N4 C22 C23 111.19(16) . . ?
C27 C22 C23 110.12(17) . . ?
N4 C22 H22 108.6 . . ?
C27 C22 H22 108.6 . . ?
C23 C22 H22 108.7 . . ?
N1 C2 C3 110.53(16) . . ?
N1 C2 C7 109.16(16) . . ?
C3 C2 C7 110.30(17) . . ?
N1 C2 H2 108.9 . . ?
C3 C2 H2 109.0 . . ?
C7 C2 H2 108.9 . . ?
C2 C3 C4 113.07(17) . . ?
C2 C3 H3A 108.8 . . ?
C4 C3 H3A 109.1 . . ?
C2 C3 H3B 109.0 . . ?
C4 C3 H3B 109.0 . . ?
H3A C3 H3B 107.7 . . ?
O3 C54 C53 105.79(17) . . ?
O3 C54 H54A 110.5 . . ?
C53 C54 H54A 110.6 . . ?
O3 C54 H54B 110.6 . . ?
C53 C54 H54B 110.6 . . ?
H54A C54 H54B 108.7 . . ?
O1 C29 C30 105.47(16) . . ?
O1 C29 H29A 110.5 . . ?
C30 C29 H29A 110.4 . . ?
O1 C29 H29B 110.8 . . ?
C30 C29 H29B 110.8 . . ?
H29A C29 H29B 108.8 . . ?
C6 C7 C2 112.56(18) . . ?
C6 C7 H7A 109.2 . . ?
C2 C7 H7A 109.2 . . ?
C6 C7 H7B 109.0 . . ?
C2 C7 H7B 108.9 . . ?
H7A C7 H7B 107.8 . . ?
C38 C43 C42 112.70(18) . . ?
C38 C43 H43A 108.9 . . ?
C42 C43 H43A 109.3 . . ?
C38 C43 H43B 109.1 . . ?
C42 C43 H43B 108.9 . . ?
H43A C43 H43B 107.8 . . ?
N5 C38 C43 109.54(16) . . ?
N5 C38 C39 111.93(17) . . ?
C43 C38 C39 109.80(18) . . ?
N5 C38 H38 108.5 . . ?
C43 C38 H38 108.5 . . ?
C39 C38 H38 108.5 . . ?
C16 C17 C18 112.02(17) . . ?
C16 C17 H17A 109.4 . . ?
C18 C17 H17A 109.2 . . ?
C16 C17 H17B 109.0 . . ?
C18 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C37 C50 H50A 109.6 . . ?
C37 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C37 C50 H50C 109.3 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C32 C31 C30 101.64(17) . . ?
C32 C31 H31A 111.6 . . ?
C30 C31 H31A 111.6 . . ?
C32 C31 H31B 111.3 . . ?
C30 C31 H31B 111.2 . . ?
H31A C31 H31B 109.3 . . ?
C15 C28 H28A 109.6 . . ?
C15 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C15 C28 H28C 109.3 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C22 C27 C26 112.66(17) . . ?
C22 C27 H27A 109.3 . . ?
C26 C27 H27A 109.1 . . ?
C22 C27 H27B 108.8 . . ?
C26 C27 H27B 109.1 . . ?
H27A C27 H27B 107.8 . . ?
N6 C44 C49 109.30(17) . . ?
N6 C44 C45 111.12(18) . . ?
C49 C44 C45 110.85(18) . . ?
N6 C44 H44 108.5 . . ?
C49 C44 H44 108.5 . . ?
C45 C44 H44 108.5 . . ?
C19 C18 C17 111.43(19) . . ?
C19 C18 H18A 109.4 . . ?
C17 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C25 C26 C27 110.97(18) . . ?
C25 C26 H26A 109.3 . . ?
C27 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C27 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C1 C14 H14A 109.5 . . ?
C1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C1 C14 H14C 109.4 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C21 C16 112.36(17) . . ?
C20 C21 H21A 109.1 . . ?
C16 C21 H21A 108.9 . . ?
C20 C21 H21B 109.2 . . ?
C16 C21 H21B 109.3 . . ?
H21A C21 H21B 107.8 . . ?
C24 C23 C22 112.21(18) . . ?
C24 C23 H23A 109.3 . . ?
C22 C23 H23A 109.3 . . ?
C24 C23 H23B 109.1 . . ?
C22 C23 H23B 108.9 . . ?
H23A C23 H23B 107.9 . . ?
O1 C32 C31 106.09(16) . . ?
O1 C32 H32A 110.5 . . ?
C31 C32 H32A 110.3 . . ?
O1 C32 H32B 110.6 . . ?
C31 C32 H32B 110.6 . . ?
H32A C32 H32B 108.7 . . ?
C12 C13 C8 112.34(18) . . ?
C12 C13 H13A 108.9 . . ?
C8 C13 H13A 109.2 . . ?
C12 C13 H13B 109.3 . . ?
C8 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
O3 C51 C52 105.14(16) . . ?
O3 C51 H51A 110.7 . . ?
C52 C51 H51A 110.8 . . ?
O3 C51 H51B 110.8 . . ?
C52 C51 H51B 110.7 . . ?
H51A C51 H51B 108.8 . . ?
C53 C52 C51 103.91(18) . . ?
C53 C52 H52A 111.2 . . ?
C51 C52 H52A 111.0 . . ?
C53 C52 H52B 110.9 . . ?
C51 C52 H52B 110.9 . . ?
H52A C52 H52B 109.0 . . ?
C5 C4 C3 110.34(18) . . ?
C5 C4 H4A 109.7 . . ?
C3 C4 H4A 109.7 . . ?
C5 C4 H4B 109.5 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.1 . . ?
C44 C49 C48 112.8(2) . . ?
C44 C49 H49A 108.9 . . ?
C48 C49 H49A 109.2 . . ?
C44 C49 H49B 109.2 . . ?
C48 C49 H49B 108.9 . . ?
H49A C49 H49B 107.8 . . ?
C29 C30 C31 102.41(17) . . ?
C29 C30 H30A 111.4 . . ?
C31 C30 H30A 111.4 . . ?
C29 C30 H30B 111.2 . . ?
C31 C30 H30B 111.1 . . ?
H30A C30 H30B 109.1 . . ?
O2 C36 C35 105.32(18) . . ?
O2 C36 H36A 110.7 . . ?
C35 C36 H36A 110.8 . . ?
O2 C36 H36B 110.8 . . ?
C35 C36 H36B 110.5 . . ?
H36A C36 H36B 108.8 . . ?
O2 C33 C34 106.61(17) . . ?
O2 C33 H33A 110.4 . . ?
C34 C33 H33A 110.6 . . ?
O2 C33 H33B 110.3 . . ?
C34 C33 H33B 110.2 . . ?
H33A C33 H33B 108.6 . . ?
C35 C34 C33 104.83(18) . . ?
C35 C34 H34A 111.1 . . ?
C33 C34 H34A 111.0 . . ?
C35 C34 H34B 110.5 . . ?
C33 C34 H34B 110.6 . . ?
H34A C34 H34B 108.9 . . ?
C19 C20 C21 111.08(19) . . ?
C19 C20 H20A 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C19 C20 H20B 109.3 . . ?
C21 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
C5 C6 C7 111.25(19) . . ?
C5 C6 H6A 109.6 . . ?
C7 C6 H6A 109.4 . . ?
C5 C6 H6B 109.3 . . ?
C7 C6 H6B 109.2 . . ?
H6A C6 H6B 108.0 . . ?
C20 C19 C18 111.4(2) . . ?
C20 C19 H19A 109.3 . . ?
C18 C19 H19A 109.3 . . ?
C20 C19 H19B 109.4 . . ?
C18 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
C26 C25 C24 110.63(19) . . ?
C26 C25 H25A 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C26 C25 H25B 109.6 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C46 C45 C44 112.8(2) . . ?
C46 C45 H45A 108.8 . . ?
C44 C45 H45A 109.1 . . ?
C46 C45 H45B 109.2 . . ?
C44 C45 H45B 109.0 . . ?
H45A C45 H45B 107.8 . . ?
C25 C24 C23 110.90(19) . . ?
C25 C24 H24A 109.4 . . ?
C23 C24 H24A 109.4 . . ?
C25 C24 H24B 109.5 . . ?
C23 C24 H24B 109.4 . . ?
H24A C24 H24B 108.1 . . ?
C6 C5 C4 110.5(2) . . ?
C6 C5 H5A 109.4 . . ?
C4 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C4 C5 H5B 109.7 . . ?
H5A C5 H5B 108.1 . . ?
C11 C10 C9 111.42(18) . . ?
C11 C10 H10A 109.4 . . ?
C9 C10 H10A 109.5 . . ?
C11 C10 H10B 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 108.0 . . ?
C40 C39 C38 112.52(19) . . ?
C40 C39 H39A 108.8 . . ?
C38 C39 H39A 109.1 . . ?
C40 C39 H39B 109.4 . . ?
C38 C39 H39B 109.1 . . ?
H39A C39 H39B 107.8 . . ?
C10 C11 C12 110.7(2) . . ?
C10 C11 H11A 109.6 . . ?
C12 C11 H11A 109.5 . . ?
C10 C11 H11B 109.3 . . ?
C12 C11 H11B 109.7 . . ?
H11A C11 H11B 108.1 . . ?
C41 C40 C39 111.23(19) . . ?
C41 C40 H40A 109.4 . . ?
C39 C40 H40A 109.6 . . ?
C41 C40 H40B 109.3 . . ?
C39 C40 H40B 109.3 . . ?
H40A C40 H40B 108.0 . . ?
C11 C12 C13 110.57(19) . . ?
C11 C12 H12A 109.3 . . ?
C13 C12 H12A 109.4 . . ?
C11 C12 H12B 109.7 . . ?
C13 C12 H12B 109.7 . . ?
H12A C12 H12B 108.1 . . ?
C42 C41 C40 111.0(2) . . ?
C42 C41 H41A 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C40 C41 H41B 109.3 . . ?
H41A C41 H41B 108.0 . . ?
C41 C42 C43 111.01(19) . . ?
C41 C42 H42A 109.6 . . ?
C43 C42 H42A 109.7 . . ?
C41 C42 H42B 109.2 . . ?
C43 C42 H42B 109.3 . . ?
H42A C42 H42B 108.1 . . ?
C36 C35 C34 104.7(2) . . ?
C36 C35 H35A 110.8 . . ?
C34 C35 H35A 110.5 . . ?
C36 C35 H35B 110.9 . . ?
C34 C35 H35B 111.1 . . ?
H35A C35 H35B 108.8 . . ?
C48 C47 C46 111.0(2) . . ?
C48 C47 H47A 109.6 . . ?
C46 C47 H47A 109.5 . . ?
C48 C47 H47B 109.3 . . ?
C46 C47 H47B 109.4 . . ?
H47A C47 H47B 108.0 . . ?
C47 C46 C45 111.7(2) . . ?
C47 C46 H46A 109.1 . . ?
C45 C46 H46A 109.3 . . ?
C47 C46 H46B 109.4 . . ?
C45 C46 H46B 109.4 . . ?
H46A C46 H46B 107.9 . . ?
C54 C53 C52 105.65(18) . . ?
C54 C53 H53A 110.6 . . ?
C52 C53 H53A 110.4 . . ?
C54 C53 H53B 110.7 . . ?
C52 C53 H53B 110.7 . . ?
H53A C53 H53B 108.8 . . ?
C47 C48 C49 111.2(2) . . ?
C47 C48 H48A 109.6 . . ?
C49 C48 H48A 109.6 . . ?
C47 C48 H48B 109.2 . . ?
C49 C48 H48B 109.2 . . ?
H48A C48 H48B 108.0 . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.053
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_9
_database_code_depnum_ccdc_archive 'CCDC 1898543'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2019-02-21 deposited with the CCDC.	2019-03-26 downloaded from the CCDC.
;

_audit_creation_date             2015-03-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H40 I2 Mg2 N2 O2'
_chemical_formula_sum            'C25 H40 I2 Mg2 N2 O2'
_chemical_formula_weight         703.01
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0490 0.0360 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4740 1.8120 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   28.361(2)
_cell_length_b                   8.5970(9)
_cell_length_c                   26.456(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.168(7)
_cell_angle_gamma                90
_cell_volume                     6368.1(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    32656
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_exptl_absorpt_coefficient_mu    2.036
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_T_min  0.521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) was 0.0525 before and 0.0238 after correction.
The Ratio of minimum to maximum transmission is 0.6000.
The λ/2 correction factor is 0.0015.
;

_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2800
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.866
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            30794
_diffrn_reflns_point_group_measured_fraction_full 25.035
_diffrn_reflns_point_group_measured_fraction_max 26.372
_diffrn_reflns_theta_full        25.035
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         4.076
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 25.035
_diffrn_measured_fraction_theta_max 26.372
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8352
_reflns_number_total             11280
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_refine_diff_density_max         1.557
_refine_diff_density_min         -1.153
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         11280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0596
_refine_ls_restrained_S_all      1.141
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0387P)²+41.7826P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1340
_refine_ls_wR_factor_ref         0.1558
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H12F,H12G,H12H} of C122, {H12A,H12B,H12C} of C120, {H11I,
  H11J,H11K} of C118, {H11D,H11E,H11F} of C116, {H11A,H11B,H11C} of C115, {H10A,
  H10B,H10C} of C108, {H12K,H12L,H12M} of C124, {H20A,H20B,H20C} of C20, {H18A,
  H18B,H18C} of C18, {H16A,H16B,H16C} of C16, {H15A,H15B,H15C} of C15, {H22A,
  H22B,H22C} of C22, {H24A,H24B,H24C} of C24, {H8A,H8B,H8C} of C8, All C(H,H)
  groups
 At 1.5 times of:
  {H12N,H12O,H12P} of C125, {H25A,H25B,H25C} of C25
2.a Riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C8(H8A,H8B,H8C), C10(H10), C11(H11), C13(H13),
  C14(H14), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B), C18(H18A,
 H18B,H18C), C19(H19A,H19B), C20(H20A,H20B,H20C), C21(H21A,H21B), C22(H22A,H22B,
 H22C), C23(H23A,H23B), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C103(H103),
 C104(H104), C106(H106), C107(H107), C108(H10A,H10B,H10C), C110(H110),
 C111(H111), C113(H113), C114(H114), C115(H11A,H11B,H11C), C116(H11D,H11E,H11F),
  C117(H11G,H11H), C118(H11I,H11J,H11K), C119(H11L,H11M), C120(H12A,H12B,H12C),
 C121(H12D,H12E), C122(H12F,H12G,H12H), C123(H12I,H12J), C124(H12K,H12L,H12M),
 C125(H12N,H12O,H12P)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
O1 O 0.54263(17) 0.5034(6) -0.3273(2) 0.0440(13) Uani 1 1 d . . . . .
O2 O 0.74158(18) 0.4491(6) -0.3913(2) 0.0466(13) Uani 1 1 d . . . . .
O3 O 0.22051(16) -0.1888(6) -0.36178(17) 0.0353(11) Uani 1 1 d . . . . .
O4 O 0.01188(16) -0.0061(6) -0.33118(18) 0.0366(11) Uani 1 1 d . . . . .
N1 N 0.58993(18) 0.1998(7) -0.3749(2) 0.0334(13) Uani 1 1 d . . . . .
N2 N 0.66796(17) 0.1732(6) -0.3838(2) 0.0291(12) Uani 1 1 d . . . . .
N3 N 0.17194(19) 0.1529(6) -0.3706(2) 0.0312(12) Uani 1 1 d . . . . .
N4 N 0.09285(18) 0.2048(7) -0.3746(2) 0.0290(12) Uani 1 1 d . . . . .
Mg1 Mg 0.60147(8) 0.3689(3) -0.31984(8) 0.0335(5) Uani 1 1 d . . . . .
Mg2 Mg 0.67110(8) 0.4080(3) -0.39293(9) 0.0332(5) Uani 1 1 d . . . . .
Mg3 Mg 0.15754(8) -0.0783(3) -0.38168(8) 0.0292(5) Uani 1 1 d . . . . .
Mg4 Mg 0.08300(7) 0.0392(3) -0.32252(8) 0.0285(5) Uani 1 1 d . . . . .
I1 I 0.61041(2) 0.25006(8) -0.22517(2) 0.05627(18) Uani 1 1 d . . . . .
I2 I 0.62553(2) 0.51792(8) -0.48124(2) 0.05710(18) Uani 1 1 d . . . . .
I3 I 0.12629(2) -0.14652(7) -0.47941(2) 0.04872(16) Uani 1 1 d . . . . .
I4 I 0.11074(2) 0.15429(7) -0.22773(2) 0.04632(15) Uani 1 1 d . . . . .
C1 C 0.6244(2) 0.1111(8) -0.3879(2) 0.0298(14) Uani 1 1 d . . . . .
C2 C 0.5416(2) 0.1476(9) -0.3900(3) 0.0366(16) Uani 1 1 d . . . . .
C3 C 0.5188(3) 0.1687(12) -0.4397(3) 0.052(2) Uani 1 1 d . . . . .
H3 H 0.5343 0.2201 -0.4632 0.063 Uiso 1 1 d R . . . .
C4 C 0.4723(3) 0.1174(13) -0.4544(3) 0.063(3) Uani 1 1 d . . . . .
H4 H 0.4580 0.1268 -0.4884 0.075 Uiso 1 1 d R . . . .
C5 C 0.4476(2) 0.0471(11) -0.4201(3) 0.050(2) Uani 1 1 d . . . . .
C6 C 0.4700(3) 0.0310(11) -0.3699(3) 0.052(2) Uani 1 1 d . . . . .
H6 H 0.4533 -0.0132 -0.3460 0.062 Uiso 1 1 d R . . . .
C7 C 0.5166(2) 0.0804(10) -0.3551(3) 0.0445(19) Uani 1 1 d . . . . .
H7 H 0.5312 0.0662 -0.3213 0.053 Uiso 1 1 d R . . . .
C8 C 0.3967(3) -0.0144(15) -0.4365(4) 0.078(3) Uani 1 1 d . . . . .
H8A H 0.3967 -0.0967 -0.4610 0.094 Uiso 1 1 d R . . . .
H8B H 0.3764 0.0684 -0.4515 0.094 Uiso 1 1 d R . . . .
H8C H 0.3849 -0.0533 -0.4069 0.094 Uiso 1 1 d R . . . .
C9 C 0.7080(2) 0.0798(8) -0.3916(3) 0.0301(14) Uani 1 1 d . . . . .
C10 C 0.7233(2) 0.0814(8) -0.4389(3) 0.0326(15) Uani 1 1 d . . . . .
H10 H 0.7046 0.1297 -0.4666 0.039 Uiso 1 1 d R . . . .
C11 C 0.7656(2) 0.0093(8) -0.4452(3) 0.0355(16) Uani 1 1 d . . . . .
H11 H 0.7758 0.0130 -0.4769 0.043 Uiso 1 1 d R . . . .
C12 C 0.7934(2) -0.0660(8) -0.4050(3) 0.0315(15) Uani 1 1 d . . . . .
C13 C 0.7768(2) -0.0725(9) -0.3583(3) 0.0389(17) Uani 1 1 d . . . . .
H13 H 0.7947 -0.1250 -0.3310 0.047 Uiso 1 1 d R . . . .
C14 C 0.7345(2) -0.0013(9) -0.3517(3) 0.0375(16) Uani 1 1 d . . . . .
H14 H 0.7237 -0.0088 -0.3204 0.045 Uiso 1 1 d R . . . .
C15 C 0.8414(3) -0.1341(10) -0.4118(4) 0.051(2) Uani 1 1 d . . . . .
H15A H 0.8649 -0.0529 -0.4085 0.061 Uiso 1 1 d R . . . .
H15B H 0.8395 -0.1825 -0.4448 0.061 Uiso 1 1 d R . . . .
H15C H 0.8502 -0.2103 -0.3855 0.061 Uiso 1 1 d R . . . .
C16 C 0.6158(3) -0.0541(9) -0.4051(3) 0.047(2) Uani 1 1 d . . . . .
H16A H 0.6178 -0.0613 -0.4409 0.057 Uiso 1 1 d R . . . .
H16B H 0.5847 -0.0869 -0.3995 0.057 Uiso 1 1 d R . . . .
H16C H 0.6397 -0.1199 -0.3860 0.057 Uiso 1 1 d R . . . .
C17 C 0.5222(3) 0.5665(13) -0.2844(3) 0.061(2) Uani 1 1 d . . . . .
H17A H 0.5226 0.4874 -0.2582 0.073 Uiso 1 1 d R . . . .
H17B H 0.4893 0.5966 -0.2958 0.073 Uiso 1 1 d R . . . .
C18 C 0.5490(5) 0.7020(13) -0.2618(4) 0.084(3) Uani 1 1 d . . . . .
H18A H 0.5824 0.6780 -0.2567 0.101 Uiso 1 1 d R . . . .
H18B H 0.5397 0.7285 -0.2295 0.101 Uiso 1 1 d R . . . .
H18C H 0.5427 0.7884 -0.2849 0.101 Uiso 1 1 d R . . . .
C19 C 0.5275(3) 0.5822(13) -0.3750(3) 0.059(2) Uani 1 1 d . . . . .
H19A H 0.5470 0.5483 -0.3998 0.071 Uiso 1 1 d R . . . .
H19B H 0.5321 0.6933 -0.3699 0.071 Uiso 1 1 d R . . . .
C20 C 0.4775(4) 0.5533(16) -0.3954(4) 0.090(4) Uani 1 1 d . . . . .
H20A H 0.4713 0.4439 -0.3930 0.108 Uiso 1 1 d R . . . .
H20B H 0.4704 0.5852 -0.4306 0.108 Uiso 1 1 d R . . . .
H20C H 0.4577 0.6101 -0.3756 0.108 Uiso 1 1 d R . . . .
C21 C 0.7743(3) 0.4110(12) -0.3447(4) 0.061(2) Uani 1 1 d . . . . .
H21A H 0.7575 0.3454 -0.3236 0.073 Uiso 1 1 d R . . . .
H21B H 0.7833 0.5057 -0.3256 0.073 Uiso 1 1 d R . . . .
C22 C 0.8185(3) 0.3277(12) -0.3543(4) 0.071(3) Uani 1 1 d . . . . .
H22A H 0.8101 0.2404 -0.3766 0.086 Uiso 1 1 d R . . . .
H22B H 0.8357 0.2919 -0.3222 0.086 Uiso 1 1 d R . . . .
H22C H 0.8382 0.3980 -0.3699 0.086 Uiso 1 1 d R . . . .
C23 C 0.7608(3) 0.5539(11) -0.4257(4) 0.062(2) Uani 1 1 d . . . . .
H23A H 0.7902 0.5986 -0.4078 0.075 Uiso 1 1 d R . . . .
H23B H 0.7384 0.6381 -0.4354 0.075 Uiso 1 1 d R . . . .
C24 C 0.7713(4) 0.4744(13) -0.4722(4) 0.071(3) Uani 1 1 d . . . . .
H24A H 0.7948 0.3948 -0.4628 0.086 Uiso 1 1 d R . . . .
H24B H 0.7832 0.5479 -0.4945 0.086 Uiso 1 1 d R . . . .
H24C H 0.7424 0.4282 -0.4896 0.086 Uiso 1 1 d R . . . .
C25 C 0.6575(3) 0.5428(12) -0.3251(3) 0.056(2) Uani 1 1 d . . . . .
H25A H 0.6289 0.6038 -0.3272 0.084 Uiso 1 1 d R . . . .
H25B H 0.6796 0.5941 -0.3435 0.084 Uiso 1 1 d R . . . .
H25C H 0.6717 0.5313 -0.2899 0.084 Uiso 1 1 d R . . . .
C101 C 0.1361(2) 0.2528(8) -0.3815(2) 0.0303(14) Uani 1 1 d . . . . .
C102 C 0.2196(2) 0.2087(8) -0.3704(3) 0.0318(15) Uani 1 1 d . . . . .
C103 C 0.2480(3) 0.2513(9) -0.3248(3) 0.0411(17) Uani 1 1 d . . . . .
H103 H 0.2351 0.2518 -0.2946 0.049 Uiso 1 1 d R . . . .
C104 C 0.2950(3) 0.2950(10) -0.3236(3) 0.0475(19) Uani 1 1 d . . . . .
H104 H 0.3135 0.3201 -0.2925 0.057 Uiso 1 1 d R . . . .
C105 C 0.3152(2) 0.3004(9) -0.3677(3) 0.0429(18) Uani 1 1 d . . . . .
C106 C 0.2868(3) 0.2589(10) -0.4134(3) 0.0453(19) Uani 1 1 d . . . . .
H106 H 0.2993 0.2637 -0.4438 0.054 Uiso 1 1 d R . . . .
C107 C 0.2403(3) 0.2119(9) -0.4140(3) 0.0404(17) Uani 1 1 d . . . . .
H107 H 0.2222 0.1812 -0.4448 0.049 Uiso 1 1 d R . . . .
C108 C 0.3663(3) 0.3521(11) -0.3668(4) 0.059(2) Uani 1 1 d . . . . .
H10A H 0.3865 0.2622 -0.3656 0.071 Uiso 1 1 d R . . . .
H10B H 0.3764 0.4156 -0.3372 0.071 Uiso 1 1 d R . . . .
H10C H 0.3685 0.4110 -0.3971 0.071 Uiso 1 1 d R . . . .
C109 C 0.0518(2) 0.3001(8) -0.3913(2) 0.0298(14) Uani 1 1 d . . . . .
C110 C 0.0325(3) 0.3883(9) -0.3560(3) 0.0445(19) Uani 1 1 d . . . . .
H110 H 0.0478 0.3944 -0.3223 0.053 Uiso 1 1 d R . . . .
C111 C -0.0101(3) 0.4681(11) -0.3712(3) 0.059(3) Uani 1 1 d . . . . .
H111 H -0.0231 0.5263 -0.3471 0.070 Uiso 1 1 d R . . . .
C112 C -0.0338(3) 0.4632(9) -0.4208(3) 0.0433(18) Uani 1 1 d . . . . .
C113 C -0.0136(3) 0.3753(10) -0.4555(3) 0.0442(19) Uani 1 1 d . . . . .
H113 H -0.0289 0.3700 -0.4893 0.053 Uiso 1 1 d R . . . .
C114 C 0.0290(3) 0.2963(9) -0.4410(3) 0.0412(17) Uani 1 1 d . . . . .
H114 H 0.0422 0.2402 -0.4653 0.049 Uiso 1 1 d R . . . .
C115 C -0.0808(3) 0.5465(12) -0.4364(4) 0.066(3) Uani 1 1 d . . . . .
H11A H -0.0778 0.6245 -0.4617 0.079 Uiso 1 1 d R . . . .
H11B H -0.0897 0.5948 -0.4066 0.079 Uiso 1 1 d R . . . .
H11C H -0.1048 0.4726 -0.4501 0.079 Uiso 1 1 d R . . . .
C116 C 0.1439(3) 0.4154(8) -0.3992(3) 0.0428(18) Uani 1 1 d . . . . .
H11D H 0.1144 0.4582 -0.4165 0.051 Uiso 1 1 d R . . . .
H11E H 0.1669 0.4140 -0.4221 0.051 Uiso 1 1 d R . . . .
H11F H 0.1556 0.4782 -0.3698 0.051 Uiso 1 1 d R . . . .
C117 C 0.2461(3) -0.1651(10) -0.3106(3) 0.0472(19) Uani 1 1 d . . . . .
H11G H 0.2295 -0.0863 -0.2940 0.057 Uiso 1 1 d R . . . .
H11H H 0.2779 -0.1263 -0.3124 0.057 Uiso 1 1 d R . . . .
C118 C 0.2499(4) -0.3110(13) -0.2787(4) 0.077(3) Uani 1 1 d . . . . .
H11I H 0.2186 -0.3456 -0.2745 0.092 Uiso 1 1 d R . . . .
H11J H 0.2683 -0.2896 -0.2458 0.092 Uiso 1 1 d R . . . .
H11K H 0.2654 -0.3906 -0.2955 0.092 Uiso 1 1 d R . . . .
C119 C 0.2451(3) -0.2874(11) -0.3936(3) 0.048(2) Uani 1 1 d . . . . .
H11L H 0.2230 -0.3172 -0.4239 0.057 Uiso 1 1 d R . . . .
H11M H 0.2554 -0.3814 -0.3748 0.057 Uiso 1 1 d R . . . .
C120 C 0.2876(3) -0.2099(14) -0.4089(3) 0.065(3) Uani 1 1 d . . . . .
H12A H 0.2777 -0.1142 -0.4261 0.078 Uiso 1 1 d R . . . .
H12B H 0.3014 -0.2768 -0.4316 0.078 Uiso 1 1 d R . . . .
H12C H 0.3108 -0.1885 -0.3791 0.078 Uiso 1 1 d R . . . .
C121 C -0.0143(3) -0.0057(13) -0.2883(4) 0.061(3) Uani 1 1 d . . . . .
H12D H 0.0084 -0.0015 -0.2568 0.073 Uiso 1 1 d R . . . .
H12E H -0.0315 -0.1033 -0.2884 0.073 Uiso 1 1 d R . . . .
C122 C -0.0480(4) 0.1203(15) -0.2876(5) 0.091(4) Uani 1 1 d . . . . .
H12F H -0.0322 0.2173 -0.2915 0.109 Uiso 1 1 d R . . . .
H12G H -0.0602 0.1203 -0.2558 0.109 Uiso 1 1 d R . . . .
H12H H -0.0739 0.1072 -0.3154 0.109 Uiso 1 1 d R . . . .
C123 C -0.0203(3) -0.0208(13) -0.3790(3) 0.064(3) Uani 1 1 d . . . . .
H12I H -0.0314 0.0811 -0.3914 0.077 Uiso 1 1 d R . . . .
H12J H -0.0479 -0.0818 -0.3736 0.077 Uiso 1 1 d R . . . .
C124 C 0.0040(3) -0.0974(13) -0.4184(3) 0.063(3) Uani 1 1 d . . . . .
H12K H 0.0271 -0.0275 -0.4288 0.075 Uiso 1 1 d R . . . .
H12L H -0.0189 -0.1258 -0.4477 0.075 Uiso 1 1 d R . . . .
H12M H 0.0199 -0.1890 -0.4036 0.075 Uiso 1 1 d R . . . .
C125 C 0.1161(3) -0.1890(11) -0.3284(3) 0.052(2) Uani 1 1 d . . . . .
H12N H 0.1296 -0.2636 -0.3491 0.078 Uiso 1 1 d R . . . .
H12O H 0.0825 -0.2086 -0.3304 0.078 Uiso 1 1 d R . . . .
H12P H 0.1315 -0.1976 -0.2935 0.078 Uiso 1 1 d R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
O1 Mg1 2.014(5) . ?
O1 C17 1.458(9) . ?
O1 C19 1.436(10) . ?
O2 Mg2 2.024(5) . ?
O2 C21 1.458(10) . ?
O2 C23 1.446(10) . ?
O3 Mg3 2.017(5) . ?
O3 C117 1.444(8) . ?
O3 C119 1.450(9) . ?
O4 Mg4 2.031(5) . ?
O4 C121 1.452(9) . ?
O4 C123 1.443(10) . ?
N1 Mg1 2.048(6) . ?
N1 C1 1.326(9) . ?
N1 C2 1.438(8) . ?
N2 Mg2 2.036(6) . ?
N2 C1 1.335(8) . ?
N2 C9 1.432(8) . ?
N3 Mg3 2.041(6) . ?
N3 C101 1.326(8) . ?
N3 C102 1.434(8) . ?
N4 Mg4 2.032(6) . ?
N4 C101 1.335(8) . ?
N4 C109 1.433(8) . ?
Mg1 Mg2 2.995(3) . ?
Mg1 I1 2.680(2) . ?
Mg1 C25 2.201(9) . ?
Mg1 H25A 2.1833 . ?
Mg2 I2 2.657(2) . ?
Mg2 C25 2.221(9) . ?
Mg2 H25B 2.0554 . ?
Mg3 Mg4 2.999(3) . ?
Mg3 I3 2.661(2) . ?
Mg3 C125 2.190(9) . ?
Mg3 H12N 2.0320 . ?
Mg4 I4 2.694(2) . ?
Mg4 C125 2.191(9) . ?
Mg4 H12O 2.1403 . ?
C1 C16 1.500(10) . ?
C2 C3 1.380(10) . ?
C2 C7 1.378(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.385(11) . ?
C4 H4 0.9299 . ?
C4 C5 1.373(12) . ?
C5 C6 1.383(11) . ?
C5 C8 1.535(11) . ?
C6 H6 0.9301 . ?
C6 C7 1.384(10) . ?
C7 H7 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9597 . ?
C9 C10 1.388(9) . ?
C9 C14 1.384(10) . ?
C10 H10 0.9302 . ?
C10 C11 1.383(9) . ?
C11 H11 0.9301 . ?
C11 C12 1.381(10) . ?
C12 C13 1.390(10) . ?
C12 C15 1.519(9) . ?
C13 H13 0.9302 . ?
C13 C14 1.383(10) . ?
C14 H14 0.9299 . ?
C15 H15A 0.9602 . ?
C15 H15B 0.9601 . ?
C15 H15C 0.9598 . ?
C16 H16A 0.9602 . ?
C16 H16B 0.9598 . ?
C16 H16C 0.9604 . ?
C17 H17A 0.9702 . ?
C17 H17B 0.9698 . ?
C17 C18 1.466(14) . ?
C18 H18A 0.9601 . ?
C18 H18B 0.9599 . ?
C18 H18C 0.9599 . ?
C19 H19A 0.9703 . ?
C19 H19B 0.9702 . ?
C19 C20 1.457(13) . ?
C20 H20A 0.9601 . ?
C20 H20B 0.9599 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9699 . ?
C21 H21B 0.9703 . ?
C21 C22 1.501(13) . ?
C22 H22A 0.9598 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9695 . ?
C23 H23B 0.9702 . ?
C23 C24 1.480(13) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9605 . ?
C24 H24C 0.9593 . ?
C25 H25A 0.9601 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9601 . ?
C101 C116 1.501(10) . ?
C102 C103 1.389(10) . ?
C102 C107 1.375(10) . ?
C103 H103 0.9302 . ?
C103 C104 1.381(10) . ?
C104 H104 0.9302 . ?
C104 C105 1.379(11) . ?
C105 C106 1.389(11) . ?
C105 C108 1.513(10) . ?
C106 H106 0.9299 . ?
C106 C107 1.377(10) . ?
C107 H107 0.9302 . ?
C108 H10A 0.9600 . ?
C108 H10B 0.9602 . ?
C108 H10C 0.9597 . ?
C109 C110 1.382(10) . ?
C109 C114 1.372(9) . ?
C110 H110 0.9299 . ?
C110 C111 1.391(11) . ?
C111 H111 0.9298 . ?
C111 C112 1.377(11) . ?
C112 C113 1.380(11) . ?
C112 C115 1.512(11) . ?
C113 H113 0.9302 . ?
C113 C114 1.386(11) . ?
C114 H114 0.9300 . ?
C115 H11A 0.9603 . ?
C115 H11B 0.9601 . ?
C115 H11C 0.9599 . ?
C116 H11D 0.9601 . ?
C116 H11E 0.9598 . ?
C116 H11F 0.9602 . ?
C117 H11G 0.9697 . ?
C117 H11H 0.9697 . ?
C117 C118 1.506(13) . ?
C118 H11I 0.9597 . ?
C118 H11J 0.9599 . ?
C118 H11K 0.9598 . ?
C119 H11L 0.9702 . ?
C119 H11M 0.9699 . ?
C119 C120 1.487(11) . ?
C120 H12A 0.9602 . ?
C120 H12B 0.9598 . ?
C120 H12C 0.9599 . ?
C121 H12D 0.9702 . ?
C121 H12E 0.9701 . ?
C121 C122 1.446(15) . ?
C122 H12F 0.9600 . ?
C122 H12G 0.9599 . ?
C122 H12H 0.9595 . ?
C123 H12I 0.9701 . ?
C123 H12J 0.9699 . ?
C123 C124 1.492(12) . ?
C124 H12K 0.9605 . ?
C124 H12L 0.9600 . ?
C124 H12M 0.9602 . ?
C125 H12N 0.9600 . ?
C125 H12O 0.9600 . ?
C125 H12P 0.9600 . ?

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
C17 O1 Mg1 124.3(5) . . ?
C19 O1 Mg1 119.0(4) . . ?
C19 O1 C17 114.0(6) . . ?
C21 O2 Mg2 118.1(5) . . ?
C23 O2 Mg2 124.4(5) . . ?
C23 O2 C21 114.8(7) . . ?
C117 O3 Mg3 118.0(4) . . ?
C117 O3 C119 114.2(6) . . ?
C119 O3 Mg3 127.7(4) . . ?
C121 O4 Mg4 122.3(5) . . ?
C123 O4 Mg4 126.5(4) . . ?
C123 O4 C121 110.7(6) . . ?
C1 N1 Mg1 123.4(4) . . ?
C1 N1 C2 117.3(6) . . ?
C2 N1 Mg1 117.1(4) . . ?
C1 N2 Mg2 116.4(4) . . ?
C1 N2 C9 120.6(6) . . ?
C9 N2 Mg2 119.2(4) . . ?
C101 N3 Mg3 118.1(4) . . ?
C101 N3 C102 118.3(6) . . ?
C102 N3 Mg3 119.5(4) . . ?
C101 N4 Mg4 122.6(4) . . ?
C101 N4 C109 120.0(6) . . ?
C109 N4 Mg4 114.6(4) . . ?
O1 Mg1 N1 107.6(2) . . ?
O1 Mg1 Mg2 119.59(18) . . ?
O1 Mg1 I1 105.30(17) . . ?
O1 Mg1 C25 101.5(3) . . ?
O1 Mg1 H25A 76.2 . . ?
N1 Mg1 Mg2 70.56(17) . . ?
N1 Mg1 I1 112.02(19) . . ?
N1 Mg1 C25 118.2(3) . . ?
N1 Mg1 H25A 127.8 . . ?
Mg2 Mg1 H25A 63.8 . . ?
I1 Mg1 Mg2 132.26(9) . . ?
I1 Mg1 H25A 117.0 . . ?
C25 Mg1 Mg2 47.7(2) . . ?
C25 Mg1 I1 110.9(2) . . ?
C25 Mg1 H25A 25.3 . . ?
O2 Mg2 N2 103.4(2) . . ?
O2 Mg2 Mg1 139.18(19) . . ?
O2 Mg2 I2 107.26(19) . . ?
O2 Mg2 C25 101.0(3) . . ?
O2 Mg2 H25B 80.6 . . ?
N2 Mg2 Mg1 76.52(16) . . ?
N2 Mg2 I2 115.60(18) . . ?
N2 Mg2 C25 113.9(3) . . ?
N2 Mg2 H25B 134.4 . . ?
Mg1 Mg2 H25B 72.5 . . ?
I2 Mg2 Mg1 109.23(9) . . ?
I2 Mg2 H25B 105.9 . . ?
C25 Mg2 Mg1 47.1(2) . . ?
C25 Mg2 I2 113.7(3) . . ?
C25 Mg2 H25B 25.6 . . ?
O3 Mg3 N3 105.8(2) . . ?
O3 Mg3 Mg4 133.70(16) . . ?
O3 Mg3 I3 107.09(16) . . ?
O3 Mg3 C125 99.9(3) . . ?
O3 Mg3 H12N 84.8 . . ?
N3 Mg3 Mg4 74.83(16) . . ?
N3 Mg3 I3 112.47(18) . . ?
N3 Mg3 C125 116.5(3) . . ?
N3 Mg3 H12N 141.7 . . ?
Mg4 Mg3 H12N 71.8 . . ?
I3 Mg3 Mg4 115.33(9) . . ?
I3 Mg3 H12N 98.5 . . ?
C125 Mg3 Mg4 46.8(2) . . ?
C125 Mg3 I3 113.5(2) . . ?
C125 Mg3 H12N 25.9 . . ?
O4 Mg4 N4 107.4(2) . . ?
O4 Mg4 Mg3 130.27(17) . . ?
O4 Mg4 I4 108.24(15) . . ?
O4 Mg4 C125 104.4(3) . . ?
O4 Mg4 H12O 78.9 . . ?
N4 Mg4 Mg3 72.39(16) . . ?
N4 Mg4 I4 108.84(18) . . ?
N4 Mg4 C125 118.2(3) . . ?
N4 Mg4 H12O 129.1 . . ?
Mg3 Mg4 H12O 66.9 . . ?
I4 Mg4 Mg3 118.94(8) . . ?
I4 Mg4 H12O 116.9 . . ?
C125 Mg4 Mg3 46.8(2) . . ?
C125 Mg4 I4 109.3(2) . . ?
C125 Mg4 H12O 25.6 . . ?
N1 C1 N2 117.4(6) . . ?
N1 C1 C16 122.2(6) . . ?
N2 C1 C16 120.4(6) . . ?
C3 C2 N1 120.2(6) . . ?
C7 C2 N1 121.0(6) . . ?
C7 C2 C3 118.8(7) . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.4(8) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 121.2(8) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 C6 118.3(7) . . ?
C4 C5 C8 121.5(8) . . ?
C6 C5 C8 120.2(8) . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 120.9(7) . . ?
C7 C6 H6 119.8 . . ?
C2 C7 C6 120.5(7) . . ?
C2 C7 H7 120.0 . . ?
C6 C7 H7 119.5 . . ?
C5 C8 H8A 110.0 . . ?
C5 C8 H8B 109.6 . . ?
C5 C8 H8C 108.8 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 N2 119.5(6) . . ?
C14 C9 N2 121.3(6) . . ?
C14 C9 C10 118.9(6) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 120.3(6) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.2(6) . . ?
C12 C11 H11 119.3 . . ?
C11 C12 C13 118.1(6) . . ?
C11 C12 C15 120.1(7) . . ?
C13 C12 C15 121.7(6) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.2(7) . . ?
C14 C13 H13 119.6 . . ?
C9 C14 H14 119.9 . . ?
C13 C14 C9 120.2(7) . . ?
C13 C14 H14 119.8 . . ?
C12 C15 H15A 109.3 . . ?
C12 C15 H15B 110.8 . . ?
C12 C15 H15C 108.2 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C1 C16 H16A 109.2 . . ?
C1 C16 H16B 109.8 . . ?
C1 C16 H16C 109.4 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.4 . . ?
H16B C16 H16C 109.5 . . ?
O1 C17 H17A 109.5 . . ?
O1 C17 H17B 109.9 . . ?
O1 C17 C18 111.7(8) . . ?
H17A C17 H17B 108.1 . . ?
C18 C17 H17A 108.6 . . ?
C18 C17 H17B 109.0 . . ?
C17 C18 H18A 108.8 . . ?
C17 C18 H18B 110.7 . . ?
C17 C18 H18C 108.9 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O1 C19 H19A 109.3 . . ?
O1 C19 H19B 109.1 . . ?
O1 C19 C20 112.5(9) . . ?
H19A C19 H19B 108.0 . . ?
C20 C19 H19A 109.0 . . ?
C20 C19 H19B 108.8 . . ?
C19 C20 H20A 108.6 . . ?
C19 C20 H20B 110.6 . . ?
C19 C20 H20C 109.2 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O2 C21 H21A 108.2 . . ?
O2 C21 H21B 109.3 . . ?
O2 C21 C22 113.5(8) . . ?
H21A C21 H21B 107.6 . . ?
C22 C21 H21A 108.7 . . ?
C22 C21 H21B 109.3 . . ?
C21 C22 H22A 110.2 . . ?
C21 C22 H22B 108.8 . . ?
C21 C22 H22C 109.4 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O2 C23 H23A 108.7 . . ?
O2 C23 H23B 109.6 . . ?
O2 C23 C24 112.4(8) . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 H23A 108.5 . . ?
C24 C23 H23B 109.5 . . ?
C23 C24 H24A 109.7 . . ?
C23 C24 H24B 110.1 . . ?
C23 C24 H24C 108.7 . . ?
H24A C24 H24B 109.4 . . ?
H24A C24 H24C 109.4 . . ?
H24B C24 H24C 109.5 . . ?
Mg1 C25 Mg2 85.2(3) . . ?
Mg1 C25 H25A 76.3 . . ?
Mg1 C25 H25B 151.6 . . ?
Mg1 C25 H25C 93.7 . . ?
Mg2 C25 H25A 119.5 . . ?
Mg2 C25 H25B 67.5 . . ?
Mg2 C25 H25C 129.0 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N3 C101 N4 117.3(6) . . ?
N3 C101 C116 121.7(6) . . ?
N4 C101 C116 120.9(6) . . ?
C103 C102 N3 120.4(6) . . ?
C107 C102 N3 122.1(6) . . ?
C107 C102 C103 117.3(6) . . ?
C102 C103 H103 119.7 . . ?
C104 C103 C102 120.9(7) . . ?
C104 C103 H103 119.4 . . ?
C103 C104 H104 119.3 . . ?
C105 C104 C103 121.5(7) . . ?
C105 C104 H104 119.2 . . ?
C104 C105 C106 117.7(7) . . ?
C104 C105 C108 121.6(7) . . ?
C106 C105 C108 120.7(8) . . ?
C105 C106 H106 119.6 . . ?
C107 C106 C105 120.5(7) . . ?
C107 C106 H106 119.9 . . ?
C102 C107 C106 122.1(7) . . ?
C102 C107 H107 118.8 . . ?
C106 C107 H107 119.1 . . ?
C105 C108 H10A 109.2 . . ?
C105 C108 H10B 109.8 . . ?
C105 C108 H10C 109.3 . . ?
H10A C108 H10B 109.5 . . ?
H10A C108 H10C 109.5 . . ?
H10B C108 H10C 109.5 . . ?
C110 C109 N4 119.8(6) . . ?
C114 C109 N4 121.2(6) . . ?
C114 C109 C110 118.9(6) . . ?
C109 C110 H110 120.2 . . ?
C109 C110 C111 119.8(7) . . ?
C111 C110 H110 120.0 . . ?
C110 C111 H111 119.2 . . ?
C112 C111 C110 121.8(7) . . ?
C112 C111 H111 119.0 . . ?
C111 C112 C113 117.4(7) . . ?
C111 C112 C115 121.3(8) . . ?
C113 C112 C115 121.3(8) . . ?
C112 C113 H113 119.1 . . ?
C112 C113 C114 121.3(7) . . ?
C114 C113 H113 119.5 . . ?
C109 C114 C113 120.7(7) . . ?
C109 C114 H114 119.7 . . ?
C113 C114 H114 119.6 . . ?
C112 C115 H11A 110.4 . . ?
C112 C115 H11B 108.5 . . ?
C112 C115 H11C 109.4 . . ?
H11A C115 H11B 109.5 . . ?
H11A C115 H11C 109.5 . . ?
H11B C115 H11C 109.5 . . ?
C101 C116 H11D 110.2 . . ?
C101 C116 H11E 109.4 . . ?
C101 C116 H11F 108.8 . . ?
H11D C116 H11E 109.5 . . ?
H11D C116 H11F 109.5 . . ?
H11E C116 H11F 109.5 . . ?
O3 C117 H11G 108.5 . . ?
O3 C117 H11H 109.6 . . ?
O3 C117 C118 112.8(7) . . ?
H11G C117 H11H 107.7 . . ?
C118 C117 H11G 108.8 . . ?
C118 C117 H11H 109.3 . . ?
C117 C118 H11I 109.8 . . ?
C117 C118 H11J 109.2 . . ?
C117 C118 H11K 109.4 . . ?
H11I C118 H11J 109.5 . . ?
H11I C118 H11K 109.5 . . ?
H11J C118 H11K 109.5 . . ?
O3 C119 H11L 109.1 . . ?
O3 C119 H11M 108.8 . . ?
O3 C119 C120 112.4(7) . . ?
H11L C119 H11M 107.9 . . ?
C120 C119 H11L 109.8 . . ?
C120 C119 H11M 108.8 . . ?
C119 C120 H12A 109.0 . . ?
C119 C120 H12B 109.3 . . ?
C119 C120 H12C 110.0 . . ?
H12A C120 H12B 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
O4 C121 H12D 108.6 . . ?
O4 C121 H12E 108.3 . . ?
H12D C121 H12E 107.5 . . ?
C122 C121 O4 115.6(9) . . ?
C122 C121 H12D 108.1 . . ?
C122 C121 H12E 108.4 . . ?
C121 C122 H12F 109.2 . . ?
C121 C122 H12G 110.0 . . ?
C121 C122 H12H 109.2 . . ?
H12F C122 H12G 109.5 . . ?
H12F C122 H12H 109.5 . . ?
H12G C122 H12H 109.5 . . ?
O4 C123 H12I 110.1 . . ?
O4 C123 H12J 109.3 . . ?
O4 C123 C124 110.7(7) . . ?
H12I C123 H12J 108.2 . . ?
C124 C123 H12I 108.8 . . ?
C124 C123 H12J 109.7 . . ?
C123 C124 H12K 109.6 . . ?
C123 C124 H12L 110.3 . . ?
C123 C124 H12M 108.5 . . ?
H12K C124 H12L 109.5 . . ?
H12K C124 H12M 109.4 . . ?
H12L C124 H12M 109.5 . . ?
Mg3 C125 Mg4 86.4(3) . . ?
Mg3 C125 H12N 67.8 . . ?
Mg3 C125 H12O 132.2 . . ?
Mg3 C125 H12P 116.3 . . ?
Mg4 C125 H12N 148.5 . . ?
Mg4 C125 H12O 74.3 . . ?
Mg4 C125 H12P 97.8 . . ?
H12N C125 H12O 109.5 . . ?
H12N C125 H12P 109.5 . . ?
H12O C125 H12P 109.5 . . ?

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
N1 C2 C3 C4 179.5(8) . . . . ?
N1 C2 C7 C6 179.8(7) . . . . ?
N2 C9 C10 C11 171.1(6) . . . . ?
N2 C9 C14 C13 -170.8(6) . . . . ?
N3 C102 C103 C104 175.5(7) . . . . ?
N3 C102 C107 C106 -177.1(7) . . . . ?
N4 C109 C110 C111 -173.4(7) . . . . ?
N4 C109 C114 C113 172.8(7) . . . . ?
Mg1 O1 C17 C18 78.0(10) . . . . ?
Mg1 O1 C19 C20 127.8(7) . . . . ?
Mg1 N1 C1 N2 -30.9(8) . . . . ?
Mg1 N1 C1 C16 147.4(6) . . . . ?
Mg1 N1 C2 C3 117.2(7) . . . . ?
Mg1 N1 C2 C7 -60.7(9) . . . . ?
Mg2 O2 C21 C22 135.3(7) . . . . ?
Mg2 O2 C23 C24 -91.2(9) . . . . ?
Mg2 N2 C1 N1 -29.0(7) . . . . ?
Mg2 N2 C1 C16 152.6(6) . . . . ?
Mg2 N2 C9 C10 -59.7(7) . . . . ?
Mg2 N2 C9 C14 114.3(6) . . . . ?
Mg3 O3 C117 C118 114.5(7) . . . . ?
Mg3 O3 C119 C120 106.4(7) . . . . ?
Mg3 N3 C101 N4 32.0(8) . . . . ?
Mg3 N3 C101 C116 -150.1(6) . . . . ?
Mg3 N3 C102 C103 -106.0(7) . . . . ?
Mg3 N3 C102 C107 69.3(8) . . . . ?
Mg4 O4 C121 C122 110.7(8) . . . . ?
Mg4 O4 C123 C124 36.2(11) . . . . ?
Mg4 N4 C101 N3 27.3(8) . . . . ?
Mg4 N4 C101 C116 -150.6(5) . . . . ?
Mg4 N4 C109 C110 60.2(8) . . . . ?
Mg4 N4 C109 C114 -114.6(6) . . . . ?
C1 N1 C2 C3 -78.8(9) . . . . ?
C1 N1 C2 C7 103.3(8) . . . . ?
C1 N2 C9 C10 97.6(8) . . . . ?
C1 N2 C9 C14 -88.4(8) . . . . ?
C2 N1 C1 N2 166.2(6) . . . . ?
C2 N1 C1 C16 -15.4(10) . . . . ?
C2 C3 C4 C5 1.1(15) . . . . ?
C3 C2 C7 C6 1.9(13) . . . . ?
C3 C4 C5 C6 1.1(15) . . . . ?
C3 C4 C5 C8 -178.1(9) . . . . ?
C4 C5 C6 C7 -1.8(14) . . . . ?
C5 C6 C7 C2 0.3(14) . . . . ?
C7 C2 C3 C4 -2.6(13) . . . . ?
C8 C5 C6 C7 177.4(9) . . . . ?
C9 N2 C1 N1 173.1(6) . . . . ?
C9 N2 C1 C16 -5.3(10) . . . . ?
C9 C10 C11 C12 0.2(11) . . . . ?
C10 C9 C14 C13 3.3(11) . . . . ?
C10 C11 C12 C13 2.4(11) . . . . ?
C10 C11 C12 C15 -175.5(7) . . . . ?
C11 C12 C13 C14 -2.1(11) . . . . ?
C12 C13 C14 C9 -0.7(11) . . . . ?
C14 C9 C10 C11 -3.0(10) . . . . ?
C15 C12 C13 C14 175.8(7) . . . . ?
C17 O1 C19 C20 -70.0(10) . . . . ?
C19 O1 C17 C18 -83.0(10) . . . . ?
C21 O2 C23 C24 107.7(9) . . . . ?
C23 O2 C21 C22 -62.4(10) . . . . ?
C101 N3 C102 C103 97.3(8) . . . . ?
C101 N3 C102 C107 -87.4(8) . . . . ?
C101 N4 C109 C110 -101.3(8) . . . . ?
C101 N4 C109 C114 83.9(8) . . . . ?
C102 N3 C101 N4 -170.9(6) . . . . ?
C102 N3 C101 C116 6.9(10) . . . . ?
C102 C103 C104 C105 1.1(13) . . . . ?
C103 C102 C107 C106 -1.6(12) . . . . ?
C103 C104 C105 C106 -0.6(13) . . . . ?
C103 C104 C105 C108 178.4(8) . . . . ?
C104 C105 C106 C107 -1.0(12) . . . . ?
C105 C106 C107 C102 2.2(13) . . . . ?
C107 C102 C103 C104 0.0(11) . . . . ?
C108 C105 C106 C107 180.0(8) . . . . ?
C109 N4 C101 N3 -172.8(6) . . . . ?
C109 N4 C101 C116 9.4(10) . . . . ?
C109 C110 C111 C112 -0.6(14) . . . . ?
C110 C109 C114 C113 -2.1(11) . . . . ?
C110 C111 C112 C113 0.1(13) . . . . ?
C110 C111 C112 C115 178.1(9) . . . . ?
C111 C112 C113 C114 -0.6(12) . . . . ?
C112 C113 C114 C109 1.7(12) . . . . ?
C114 C109 C110 C111 1.6(12) . . . . ?
C115 C112 C113 C114 -178.6(8) . . . . ?
C117 O3 C119 C120 -71.1(9) . . . . ?
C119 O3 C117 C118 -67.7(9) . . . . ?
C121 O4 C123 C124 -152.1(8) . . . . ?
C123 O4 C121 C122 -61.4(11) . . . . ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_[MgI(Et2O)-mu-OSiMe3]2
_database_code_depnum_ccdc_archive 'CCDC 1898545'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2019-02-21 deposited with the CCDC.	2019-03-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H38 I2 Mg2 O4 Si2'
_chemical_formula_sum            'C14 H38 I2 Mg2 O4 Si2'
_chemical_formula_weight         629.04

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.9819(9)
_cell_length_b                   13.6630(7)
_cell_length_c                   14.2620(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2724.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    12331
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_F_000             1248
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    2.455
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.015
0 1 0 0.177
0 0 1 0.104
-1 0 0 0.188
0 -1 0 0.047
0 0 -1 0.142
1 1 -1 0.142
-1 -1 1 0.110


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.577
_exptl_absorpt_correction_T_max  0.666
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_reflns_number            12312
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_av_R_equivalents  0.0729
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.527
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measured_fraction_theta_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_point_group_measured_fraction_full 0.966
_reflns_number_total             2935
_reflns_number_gt                2622
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'


_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0010P)²+40.1709P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2935
_refine_ls_number_parameters     124
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0587
_refine_ls_wR_factor_ref         0.1466
_refine_ls_wR_factor_gt          0.1412
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_restrained_S_all      1.131
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
I1 I 0.36043(4) 0.30824(4) 0.86969(4) 0.04030(19) Uani 1 1 d . . . . .
Mg1 Mg 0.46993(17) 0.40165(18) 0.99347(17) 0.0299(5) Uani 1 1 d . . . . .
Si1 Si 0.66687(18) 0.4506(2) 0.8820(2) 0.0487(6) Uani 1 1 d . . . . .
C1 C 0.6788(7) 0.3204(8) 0.8799(7) 0.057(3) Uani 1 1 d . . . . .
H1A H 0.6204 0.2919 0.8575 0.068 Uiso 1 1 d R U . . .
H1B H 0.7303 0.3027 0.8388 0.068 Uiso 1 1 d R U . . .
H1C H 0.6921 0.2965 0.9419 0.068 Uiso 1 1 d R U . . .
O1 O 0.4234(4) 0.5196(4) 1.0533(4) 0.0349(12) Uani 1 1 d . . . . .
O2 O 0.5142(4) 0.3038(5) 1.0873(4) 0.0542(17) Uani 1 1 d D U . . .
C4 C 0.474(6) 0.2077(16) 1.102(7) 0.079(5) Uani 0.45 1 d D . P A 1
H4A H 0.4073 0.2082 1.0842 0.095 Uiso 0.45 1 calc R U P A 1
H4B H 0.4782 0.1911 1.1679 0.095 Uiso 0.45 1 calc R U P A 1
C5 C 0.5260(10) 0.1320(8) 1.0455(10) 0.091(5) Uani 1 1 d D . . . .
H5A H 0.5446 0.1576 0.9855 0.109 Uiso 1 1 d R U . A .
H5B H 0.4848 0.0766 1.0366 0.109 Uiso 1 1 d R U . . .
H5C H 0.5820 0.1122 1.0795 0.109 Uiso 1 1 d R U . . .
C7 C 0.5805(13) 0.3868(13) 1.2303(11) 0.041(4) Uani 0.5 1 d D . P A 1
H7A H 0.6389 0.4069 1.2599 0.062 Uiso 0.5 1 calc R U P A 1
H7B H 0.5468 0.3424 1.2707 0.062 Uiso 0.5 1 calc R U P A 1
H7C H 0.5413 0.4432 1.2185 0.062 Uiso 0.5 1 calc R U P A 1
C6 C 0.6029(10) 0.3367(16) 1.1392(10) 0.047(4) Uani 0.55 1 d D . P A 1
H6A H 0.6429 0.2801 1.1517 0.057 Uiso 0.55 1 calc R U P A 1
H6B H 0.6389 0.3811 1.0997 0.057 Uiso 0.55 1 calc R U P A 1
C3 C 0.6458(10) 0.4961(10) 0.7615(9) 0.081(4) Uani 1 1 d . . . . .
H3A H 0.6584 0.5651 0.7591 0.097 Uiso 1 1 d R U . . .
H3B H 0.6876 0.4626 0.7188 0.097 Uiso 1 1 d R U . . .
H3C H 0.5805 0.4840 0.7442 0.097 Uiso 1 1 d R U . . .
C2 C 0.7726(8) 0.5062(10) 0.9290(10) 0.086(4) Uani 1 1 d . . . . .
H2A H 0.7980 0.4639 0.9766 0.103 Uiso 1 1 d R U . . .
H2B H 0.8193 0.5146 0.8802 0.103 Uiso 1 1 d R U . . .
H2C H 0.7575 0.5687 0.9560 0.103 Uiso 1 1 d R U . . .
C6A C 0.5721(16) 0.2861(15) 1.1689(13) 0.079(5) Uani 0.45 1 d D . P A 2
H6A1 H 0.6177 0.2336 1.1590 0.095 Uiso 0.45 1 calc R U P A 2
H6A2 H 0.5338 0.2724 1.2240 0.095 Uiso 0.45 1 calc R U P A 2
C7A C 0.6196(17) 0.3837(17) 1.174(2) 0.068(7) Uani 0.5 1 d D . P A 2
H7A1 H 0.6632 0.3845 1.2263 0.102 Uiso 0.5 1 calc R U P A 2
H7A2 H 0.5720 0.4336 1.1830 0.102 Uiso 0.5 1 calc R U P A 2
H7A3 H 0.6540 0.3959 1.1173 0.102 Uiso 0.5 1 calc R U P A 2
C4A C 0.470(4) 0.2089(15) 1.096(6) 0.079(5) Uani 0.55 1 d D . P A 2
H4A1 H 0.4056 0.2118 1.0697 0.095 Uiso 0.55 1 calc R U P A 2
H4A2 H 0.4644 0.1916 1.1614 0.095 Uiso 0.55 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
I1 Mg1 2.663(2) . ?
Mg1 O1 1.936(6) . ?
Mg1 O1 1.957(6) 5_667 ?
Mg1 O2 1.990(7) . ?
Mg1 Mg1 2.822(5) 5_667 ?
Mg1 Si1 3.249(3) . ?
Si1 O1 1.615(5) 5_667 ?
Si1 C1 1.788(11) . ?
Si1 C2 1.792(11) . ?
Si1 C3 1.851(13) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
O1 Si1 1.615(5) 5_667 ?
O1 Mg1 1.957(6) 5_667 ?
O2 C6A 1.438(10) . ?
O2 C4 1.442(10) . ?
O2 C4A 1.443(10) . ?
O2 C6 1.513(13) . ?
C4 C5 1.498(10) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C4A 1.497(10) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9599 . ?
C5 H5C 0.9600 . ?
C7 C6 1.501(9) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C3 H3A 0.9601 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C6A C7A 1.491(10) . ?
C6A H6A1 0.9700 . ?
C6A H6A2 0.9700 . ?
C7A H7A1 0.9600 . ?
C7A H7A2 0.9600 . ?
C7A H7A3 0.9600 . ?
C4A H4A1 0.9700 . ?
C4A H4A2 0.9700 . ?

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 O1 87.1(2) . 5_667 ?
O1 Mg1 O2 111.5(3) . . ?
O1 Mg1 O2 111.2(3) 5_667 . ?
O1 Mg1 I1 119.88(19) . . ?
O1 Mg1 I1 118.41(19) 5_667 . ?
O2 Mg1 I1 107.6(2) . . ?
O1 Mg1 Mg1 43.82(17) . 5_667 ?
O1 Mg1 Mg1 43.25(16) 5_667 5_667 ?
O2 Mg1 Mg1 120.2(2) . 5_667 ?
I1 Mg1 Mg1 132.19(15) . 5_667 ?
O1 Mg1 Si1 109.21(18) . . ?
O1 Mg1 Si1 22.14(16) 5_667 . ?
O2 Mg1 Si1 101.8(2) . . ?
I1 Mg1 Si1 105.17(9) . . ?
Mg1 Mg1 Si1 65.39(10) 5_667 . ?
O1 Si1 C1 109.5(4) 5_667 . ?
O1 Si1 C2 109.0(4) 5_667 . ?
C1 Si1 C2 110.6(6) . . ?
O1 Si1 C3 108.7(5) 5_667 . ?
C1 Si1 C3 109.5(6) . . ?
C2 Si1 C3 109.6(7) . . ?
O1 Si1 Mg1 27.2(2) 5_667 . ?
C1 Si1 Mg1 83.3(3) . . ?
C2 Si1 Mg1 127.2(4) . . ?
C3 Si1 Mg1 112.9(4) . . ?
Si1 C1 H1A 109.2 . . ?
Si1 C1 H1B 109.3 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.9 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 O1 Mg1 136.4(3) 5_667 . ?
Si1 O1 Mg1 130.7(3) 5_667 5_667 ?
Mg1 O1 Mg1 92.9(2) . 5_667 ?
C6A O2 C4A 91(5) . . ?
C4 O2 C6 121(5) . . ?
C6A O2 Mg1 146.3(9) . . ?
C4 O2 Mg1 126(5) . . ?
C4A O2 Mg1 122(4) . . ?
C6 O2 Mg1 112.6(9) . . ?
O2 C4 C5 111.4(11) . . ?
O2 C4 H4A 109.4 . . ?
C5 C4 H4A 109.4 . . ?
O2 C4 H4B 109.3 . . ?
C5 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
C4A C5 H5A 108.2 . . ?
C4 C5 H5A 110.9 . . ?
C4A C5 H5B 107.5 . . ?
C4 C5 H5B 109.0 . . ?
H5A C5 H5B 109.5 . . ?
C4A C5 H5C 112.6 . . ?
C4 C5 H5C 108.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C7 C6 O2 112.8(11) . . ?
C7 C6 H6A 109.0 . . ?
O2 C6 H6A 109.0 . . ?
C7 C6 H6B 109.0 . . ?
O2 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.4 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C2 H2A 108.3 . . ?
Si1 C2 H2B 109.9 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 110.2 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O2 C6A C7A 98.2(14) . . ?
O2 C6A H6A1 112.1 . . ?
C7A C6A H6A1 112.1 . . ?
O2 C6A H6A2 112.1 . . ?
C7A C6A H6A2 112.1 . . ?
H6A1 C6A H6A2 109.8 . . ?
C6A C7A H7A1 109.5 . . ?
C6A C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
C6A C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
O2 C4A C5 111.4(10) . . ?
O2 C4A H4A1 109.4 . . ?
C5 C4A H4A1 109.4 . . ?
O2 C4A H4A2 109.4 . . ?
C5 C4A H4A2 109.4 . . ?
H4A1 C4A H4A2 108.0 . . ?

_refine_diff_density_max         0.973
_refine_diff_density_min         -0.845
_refine_diff_density_rms         0.194
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7
_database_code_depnum_ccdc_archive 'CCDC 1898546'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2019-02-21 deposited with the CCDC.	2019-03-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H51 Cl2 Mg2 N4 O3, C6 H14'
_chemical_formula_sum            'C47 H65 Cl2 Mg2 N4 O3'
_chemical_formula_weight         853.55

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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.2300(14)
_cell_length_b                   16.8731(8)
_cell_length_c                   22.9250(14)
_cell_angle_alpha                90
_cell_angle_beta                 129.661(7)
_cell_angle_gamma                90
_cell_volume                     4535.2(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    36542
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_F_000             1828
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.21
_exptl_absorpt_coefficient_mu    0.215
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 1 0.062
-1 0 -1 0.106
1 0 -1 0.164
-1 0 1 0.144
0 -1 -1 0.110
0 1 0 0.118
0 -1 0 0.160
0 1 1 0.115
1 0 0 0.111


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.940
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_reflns_number            36494
_diffrn_reflns_av_unetI/netI     0.0625
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.414
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             10249
_reflns_number_gt                6913
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'


_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0304P)²+7.9759P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10249
_refine_ls_number_parameters     523
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1109
_refine_ls_R_factor_gt           0.0632
_refine_ls_wR_factor_ref         0.1446
_refine_ls_wR_factor_gt          0.1189
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_restrained_S_all      1.131
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Cl1 Cl 0.09976(6) 0.10510(4) 0.09632(4) 0.02417(16) Uani 1 1 d . . . . .
Cl2 Cl 0.37658(6) 0.10124(5) 0.26581(4) 0.02794(18) Uani 1 1 d . . . . .
Mg2 Mg 0.29138(8) 0.08832(6) 0.13293(5) 0.0182(2) Uani 1 1 d . . . . .
Mg1 Mg 0.21799(8) 0.19435(6) 0.20732(5) 0.0178(2) Uani 1 1 d . . . . .
O3 O 0.27462(16) 0.22805(11) 0.13923(10) 0.0194(4) Uani 1 1 d . . . . .
O1 O 0.15065(17) 0.14483(13) 0.25550(11) 0.0254(5) Uani 1 1 d . . . . .
O2 O 0.28183(17) -0.03476(12) 0.13229(11) 0.0238(5) Uani 1 1 d . . . . .
N2 N 0.30402(19) 0.29051(14) 0.28510(13) 0.0190(5) Uani 1 1 d . . . . .
C25 C 0.5574(2) 0.11052(17) 0.19306(16) 0.0202(6) Uani 1 1 d . . . . .
N1 N 0.12815(19) 0.30383(14) 0.17728(13) 0.0191(5) Uani 1 1 d . . . . .
N4 N 0.43868(19) 0.10126(15) 0.14029(13) 0.0202(5) Uani 1 1 d . . . . .
C1 C 0.2136(2) 0.33790(17) 0.24285(16) 0.0186(6) Uani 1 1 d . . . . .
C9 C 0.4088(2) 0.31306(17) 0.35417(15) 0.0191(6) Uani 1 1 d . . . . .
C17 C 0.3747(2) 0.10598(17) 0.06519(16) 0.0208(6) Uani 1 1 d . . . . .
C11 C 0.5667(3) 0.40321(18) 0.43638(17) 0.0257(7) Uani 1 1 d . . . . .
H11 H 0.5995 0.4526 0.4436 0.031 Uiso 1 1 d R U . . .
C2 C 0.0224(2) 0.33841(17) 0.12038(15) 0.0186(6) Uani 1 1 d . . . . .
C19 C 0.1775(3) 0.16864(18) -0.09238(17) 0.0266(7) Uani 1 1 d . . . . .
H19 H 0.2422 0.1996 -0.0705 0.032 Uiso 1 1 d R U . . .
C10 C 0.4608(2) 0.38666(17) 0.36716(16) 0.0224(6) Uani 1 1 d . . . . .
H10 H 0.4243 0.4247 0.3290 0.027 Uiso 1 1 d R U . . .
C14 C 0.4708(2) 0.25675(18) 0.41161(16) 0.0230(6) Uani 1 1 d . . . . .
H14 H 0.4412 0.2060 0.4035 0.028 Uiso 1 1 d R U . . .
C6 C -0.1795(2) 0.31571(19) 0.01779(17) 0.0247(7) Uani 1 1 d . . . . .
H6 H -0.2394 0.2799 -0.0114 0.030 Uiso 1 1 d R U . . .
N3 N 0.2633(2) 0.10265(15) 0.03012(13) 0.0200(5) Uani 1 1 d . . . . .
C18 C 0.1755(2) 0.11315(17) -0.04806(16) 0.0215(6) Uani 1 1 d . . . . .
C5 C -0.2013(2) 0.39623(19) 0.00388(16) 0.0250(7) Uani 1 1 d . . . . .
C20 C 0.0837(3) 0.17836(19) -0.16873(17) 0.0291(7) Uani 1 1 d . . . . .
H20 H 0.0881 0.2149 -0.1971 0.035 Uiso 1 1 d R U . . .
C3 C 0.0020(3) 0.41910(18) 0.10168(17) 0.0248(7) Uani 1 1 d . . . . .
H3 H 0.0626 0.4547 0.1273 0.030 Uiso 1 1 d R U . . .
C23 C 0.0743(3) 0.07085(19) -0.08299(17) 0.0248(7) Uani 1 1 d . . . . .
H23 H 0.0691 0.0344 -0.0549 0.030 Uiso 1 1 d R U . . .
C4 C -0.1078(3) 0.44668(19) 0.04531(17) 0.0267(7) Uani 1 1 d . . . . .
H4 H -0.1191 0.5007 0.0349 0.032 Uiso 1 1 d R U . . .
C44 C 0.3788(3) 0.27439(18) 0.17853(18) 0.0248(7) Uani 1 1 d . . . . .
H44A H 0.4228 0.2584 0.1634 0.030 Uiso 1 1 d R U . . .
H44B H 0.4255 0.2682 0.2330 0.030 Uiso 1 1 d R U . . .
C13 C 0.5759(3) 0.27454(19) 0.48065(17) 0.0250(7) Uani 1 1 d . . . . .
H13 H 0.6142 0.2359 0.5182 0.030 Uiso 1 1 d R U . . .
C12 C 0.6249(2) 0.34864(19) 0.49488(16) 0.0238(7) Uani 1 1 d . . . . .
C28 C 0.7952(2) 0.13401(19) 0.31282(18) 0.0261(7) Uani 1 1 d . . . . .
C30 C 0.6161(3) 0.07210(19) 0.26258(17) 0.0251(7) Uani 1 1 d . . . . .
H30 H 0.5766 0.0378 0.2703 0.030 Uiso 1 1 d R U . . .
C33 C 0.0302(3) 0.1304(2) 0.21482(18) 0.0280(7) Uani 1 1 d . . . . .
H33A H -0.0030 0.1011 0.1686 0.034 Uiso 1 1 d R U . . .
H33B H -0.0106 0.1801 0.2018 0.034 Uiso 1 1 d R U . . .
C29 C 0.7319(3) 0.0833(2) 0.32073(18) 0.0282(7) Uani 1 1 d . . . . .
H29 H 0.7679 0.0564 0.3662 0.034 Uiso 1 1 d R U . . .
C27 C 0.7384(3) 0.1717(2) 0.24396(19) 0.0317(8) Uani 1 1 d . . . . .
H27 H 0.7790 0.2054 0.2367 0.038 Uiso 1 1 d R U . . .
C37 C 0.1833(3) -0.08163(18) 0.07296(17) 0.0270(7) Uani 1 1 d . . . . .
H37A H 0.1812 -0.0880 0.0300 0.032 Uiso 1 1 d R U . . .
H37B H 0.1132 -0.0563 0.0557 0.032 Uiso 1 1 d R U . . .
C39 C 0.3263(3) -0.16998(19) 0.1644(2) 0.0325(8) Uani 1 1 d . . . . .
H39A H 0.3500 -0.2058 0.2052 0.039 Uiso 1 1 d R U . . .
H39B H 0.3550 -0.1892 0.1395 0.039 Uiso 1 1 d R U . . .
C15 C 0.7372(3) 0.3698(2) 0.57084(18) 0.0359(8) Uani 1 1 d . . . . .
H15A H 0.7242 0.3862 0.6049 0.043 Uiso 1 1 d R U . . .
H15B H 0.7720 0.4123 0.5643 0.043 Uiso 1 1 d R U . . .
H15C H 0.7867 0.3245 0.5915 0.043 Uiso 1 1 d R U . . .
C32 C 0.4221(3) 0.1045(2) 0.02401(17) 0.0276(7) Uani 1 1 d . . . . .
H32A H 0.4336 0.1578 0.0155 0.033 Uiso 1 1 d R U . . .
H32B H 0.3696 0.0779 -0.0237 0.033 Uiso 1 1 d R U . . .
H32C H 0.4936 0.0768 0.0544 0.033 Uiso 1 1 d R U . . .
C7 C -0.0706(2) 0.28743(18) 0.07426(16) 0.0234(6) Uani 1 1 d . . . . .
H7 H -0.0590 0.2330 0.0816 0.028 Uiso 1 1 d R U . . .
C24 C -0.1160(3) 0.1463(2) -0.28639(18) 0.0382(9) Uani 1 1 d . . . . .
H24A H -0.1215 0.2009 -0.3002 0.046 Uiso 1 1 d R U . . .
H24B H -0.1847 0.1309 -0.2958 0.046 Uiso 1 1 d R U . . .
H24C H -0.1057 0.1138 -0.3160 0.046 Uiso 1 1 d R U . . .
C21 C -0.0158(3) 0.13577(19) -0.20347(17) 0.0274(7) Uani 1 1 d . . . . .
C41 C 0.1882(3) 0.26712(18) 0.06611(16) 0.0261(7) Uani 1 1 d . . . . .
H41A H 0.1137 0.2641 0.0529 0.031 Uiso 1 1 d R U . . .
H41B H 0.1839 0.2418 0.0264 0.031 Uiso 1 1 d R U . . .
C16 C 0.2054(3) 0.41688(17) 0.26975(17) 0.0234(6) Uani 1 1 d . . . . .
H16A H 0.2555 0.4172 0.3241 0.028 Uiso 1 1 d R U . . .
H16B H 0.1284 0.4254 0.2499 0.028 Uiso 1 1 d R U . . .
H16C H 0.2271 0.4583 0.2525 0.028 Uiso 1 1 d R U . . .
C43 C 0.3380(3) 0.35901(19) 0.1553(2) 0.0330(8) Uani 1 1 d . . . . .
H43A H 0.3921 0.3903 0.1560 0.040 Uiso 1 1 d R U . . .
H43B H 0.3276 0.3834 0.1888 0.040 Uiso 1 1 d R U . . .
C26 C 0.6222(3) 0.16071(19) 0.18488(18) 0.0293(7) Uani 1 1 d . . . . .
H26 H 0.5871 0.1873 0.1393 0.035 Uiso 1 1 d R U . . .
C40 C 0.3664(3) -0.08654(19) 0.19329(18) 0.0315(7) Uani 1 1 d . . . . .
H40A H 0.3727 -0.0774 0.2376 0.038 Uiso 1 1 d R U . . .
H40B H 0.4403 -0.0774 0.2069 0.038 Uiso 1 1 d R U . . .
C38 C 0.1977(3) -0.16074(19) 0.10874(19) 0.0321(7) Uani 1 1 d . . . . .
H38A H 0.1619 -0.2028 0.0713 0.038 Uiso 1 1 d R U . . .
H38B H 0.1661 -0.1601 0.1345 0.038 Uiso 1 1 d R U . . .
C22 C -0.0187(3) 0.0821(2) -0.15877(17) 0.0276(7) Uani 1 1 d . . . . .
H22 H -0.0847 0.0530 -0.1803 0.033 Uiso 1 1 d R U . . .
C31 C 0.9203(3) 0.1488(2) 0.3782(2) 0.0364(8) Uani 1 1 d . . . . .
H31A H 0.9649 0.1065 0.3809 0.044 Uiso 1 1 d R U . . .
H31B H 0.9325 0.1512 0.4248 0.044 Uiso 1 1 d R U . . .
H31C H 0.9426 0.1981 0.3703 0.044 Uiso 1 1 d R U . . .
C8 C -0.3217(3) 0.4264(2) -0.05364(19) 0.0344(8) Uani 1 1 d . . . . .
H8A H -0.3635 0.3922 -0.0971 0.041 Uiso 1 1 d R U . . .
H8B H -0.3203 0.4791 -0.0688 0.041 Uiso 1 1 d R U . . .
H8C H -0.3581 0.4272 -0.0315 0.041 Uiso 1 1 d R U . . .
C35 C 0.1371(3) 0.0949(3) 0.3446(2) 0.0467(10) Uani 1 1 d . . . . .
H35A H 0.1358 0.1412 0.3691 0.056 Uiso 1 1 d R U . . .
H35B H 0.1590 0.0490 0.3768 0.056 Uiso 1 1 d R U . . .
C34 C 0.0235(3) 0.0828(2) 0.2677(2) 0.0400(9) Uani 1 1 d . . . . .
H34A H -0.0380 0.1017 0.2664 0.048 Uiso 1 1 d R U . . .
H34B H 0.0112 0.0271 0.2541 0.048 Uiso 1 1 d R U . . .
C42 C 0.2256(3) 0.3520(2) 0.0751(2) 0.0508(11) Uani 1 1 d . . . . .
H42A H 0.1694 0.3873 0.0683 0.061 Uiso 1 1 d R U . . .
H42B H 0.2349 0.3657 0.0382 0.061 Uiso 1 1 d R U . . .
C36 C 0.2156(3) 0.1076(3) 0.3277(2) 0.0574(13) Uani 1 1 d . . . . .
H36A H 0.2798 0.1405 0.3662 0.069 Uiso 1 1 d R U . . .
H36B H 0.2445 0.0570 0.3264 0.069 Uiso 1 1 d R U . . .
C47 C 0.4809(4) 0.4613(2) 0.0032(2) 0.0452(9) Uani 1 1 d . . . . .
H47A H 0.4849 0.4233 -0.0268 0.054 Uiso 1 1 d R U . . .
H47B H 0.4014 0.4659 -0.0193 0.054 Uiso 1 1 d R U . . .
C46 C 0.5441(5) 0.4281(3) 0.0803(3) 0.0727(15) Uani 1 1 d . . . . .
H46A H 0.6227 0.4201 0.1017 0.087 Uiso 1 1 d R U . . .
H46B H 0.5442 0.4673 0.1113 0.087 Uiso 1 1 d R U . . .
C45 C 0.5028(7) 0.3534(3) 0.0863(4) 0.117(3) Uani 1 1 d . U . . .
H45A H 0.4285 0.3620 0.0713 0.140 Uiso 1 1 d R U . . .
H45B H 0.5535 0.3344 0.1375 0.140 Uiso 1 1 d R U . . .
H45C H 0.4976 0.3149 0.0534 0.140 Uiso 1 1 d R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Cl1 Mg1 2.4772(12) . ?
Cl1 Mg2 2.4850(12) . ?
Cl2 Mg1 2.4424(12) . ?
Cl2 Mg2 2.4426(12) . ?
Mg2 O2 2.081(2) . ?
Mg2 N3 2.123(2) . ?
Mg2 N4 2.151(2) . ?
Mg2 O3 2.386(2) . ?
Mg2 C17 2.573(3) . ?
Mg2 Mg1 3.1292(14) . ?
Mg1 O1 2.101(2) . ?
Mg1 N2 2.132(3) . ?
Mg1 N1 2.135(3) . ?
Mg1 O3 2.285(2) . ?
Mg1 C1 2.570(3) . ?
O3 C44 1.454(3) . ?
O3 C41 1.470(3) . ?
O1 C36 1.423(4) . ?
O1 C33 1.453(3) . ?
O2 C40 1.442(4) . ?
O2 C37 1.457(3) . ?
N2 C1 1.331(4) . ?
N2 C9 1.405(4) . ?
C25 C30 1.393(4) . ?
C25 C26 1.400(4) . ?
C25 N4 1.402(4) . ?
N1 C1 1.337(4) . ?
N1 C2 1.398(3) . ?
N4 C17 1.334(4) . ?
C1 C16 1.507(4) . ?
C9 C14 1.393(4) . ?
C9 C10 1.399(4) . ?
C17 N3 1.337(4) . ?
C17 C32 1.511(4) . ?
C11 C12 1.384(4) . ?
C11 C10 1.389(4) . ?
C11 H11 0.9301 . ?
C2 C7 1.397(4) . ?
C2 C3 1.401(4) . ?
C19 C20 1.393(4) . ?
C19 C18 1.396(4) . ?
C19 H19 0.9299 . ?
C10 H10 0.9302 . ?
C14 C13 1.386(4) . ?
C14 H14 0.9300 . ?
C6 C7 1.384(4) . ?
C6 C5 1.387(4) . ?
C6 H6 0.9300 . ?
N3 C18 1.404(4) . ?
C18 C23 1.396(4) . ?
C5 C4 1.389(4) . ?
C5 C8 1.509(4) . ?
C20 C21 1.381(5) . ?
C20 H20 0.9301 . ?
C3 C4 1.387(4) . ?
C3 H3 0.9299 . ?
C23 C22 1.385(4) . ?
C23 H23 0.9301 . ?
C4 H4 0.9300 . ?
C44 C43 1.512(4) . ?
C44 H44A 0.9699 . ?
C44 H44B 0.9701 . ?
C13 C12 1.384(4) . ?
C13 H13 0.9300 . ?
C12 C15 1.511(4) . ?
C28 C27 1.379(5) . ?
C28 C29 1.384(5) . ?
C28 C31 1.514(4) . ?
C30 C29 1.386(4) . ?
C30 H30 0.9301 . ?
C33 C34 1.512(5) . ?
C33 H33A 0.9699 . ?
C33 H33B 0.9697 . ?
C29 H29 0.9299 . ?
C27 C26 1.393(4) . ?
C27 H27 0.9301 . ?
C37 C38 1.508(4) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9699 . ?
C39 C40 1.509(4) . ?
C39 C38 1.516(5) . ?
C39 H39A 0.9699 . ?
C39 H39B 0.9699 . ?
C15 H15A 0.9599 . ?
C15 H15B 0.9601 . ?
C15 H15C 0.9600 . ?
C32 H32A 0.9599 . ?
C32 H32B 0.9599 . ?
C32 H32C 0.9601 . ?
C7 H7 0.9300 . ?
C24 C21 1.507(4) . ?
C24 H24A 0.9599 . ?
C24 H24B 0.9602 . ?
C24 H24C 0.9598 . ?
C21 C22 1.388(4) . ?
C41 C42 1.507(5) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9702 . ?
C16 H16A 0.9601 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9599 . ?
C43 C42 1.519(5) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9702 . ?
C26 H26 0.9299 . ?
C40 H40A 0.9699 . ?
C40 H40B 0.9700 . ?
C38 H38A 0.9699 . ?
C38 H38B 0.9699 . ?
C22 H22 0.9299 . ?
C31 H31A 0.9599 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C8 H8A 0.9601 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C35 C36 1.489(5) . ?
C35 C34 1.499(5) . ?
C35 H35A 0.9698 . ?
C35 H35B 0.9699 . ?
C34 H34A 0.9699 . ?
C34 H34B 0.9701 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C36 H36A 0.9699 . ?
C36 H36B 0.9698 . ?
C47 C47 1.475(8) 3_665 ?
C47 C46 1.481(6) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C46 C45 1.454(7) . ?
C46 H46A 0.9702 . ?
C46 H46B 0.9696 . ?
C45 H45A 0.9599 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9599 . ?

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
Mg1 Cl1 Mg2 78.19(4) . . ?
Mg1 Cl2 Mg2 79.67(4) . . ?
O2 Mg2 N3 98.17(10) . . ?
O2 Mg2 N4 99.59(10) . . ?
N3 Mg2 N4 62.41(9) . . ?
O2 Mg2 O3 167.64(9) . . ?
N3 Mg2 O3 90.07(9) . . ?
N4 Mg2 O3 92.38(9) . . ?
O2 Mg2 Cl2 94.41(7) . . ?
N3 Mg2 Cl2 160.82(8) . . ?
N4 Mg2 Cl2 101.30(7) . . ?
O3 Mg2 Cl2 80.12(6) . . ?
O2 Mg2 Cl1 92.84(7) . . ?
N3 Mg2 Cl1 104.53(7) . . ?
N4 Mg2 Cl1 163.00(8) . . ?
O3 Mg2 Cl1 76.10(6) . . ?
Cl2 Mg2 Cl1 89.17(4) . . ?
O2 Mg2 C17 99.82(9) . . ?
N3 Mg2 C17 31.23(9) . . ?
N4 Mg2 C17 31.19(9) . . ?
O3 Mg2 C17 92.01(8) . . ?
Cl2 Mg2 C17 131.93(8) . . ?
Cl1 Mg2 C17 135.06(8) . . ?
O2 Mg2 Mg1 121.78(7) . . ?
N3 Mg2 Mg1 130.60(8) . . ?
N4 Mg2 Mg1 128.08(8) . . ?
O3 Mg2 Mg1 46.59(5) . . ?
Cl2 Mg2 Mg1 50.16(3) . . ?
Cl1 Mg2 Mg1 50.79(3) . . ?
C17 Mg2 Mg1 138.39(7) . . ?
O1 Mg1 N2 96.23(10) . . ?
O1 Mg1 N1 94.95(10) . . ?
N2 Mg1 N1 62.38(9) . . ?
O1 Mg1 O3 168.97(9) . . ?
N2 Mg1 O3 94.79(9) . . ?
N1 Mg1 O3 90.45(9) . . ?
O1 Mg1 Cl2 95.68(7) . . ?
N2 Mg1 Cl2 99.54(7) . . ?
N1 Mg1 Cl2 159.96(8) . . ?
O3 Mg1 Cl2 82.13(6) . . ?
O1 Mg1 Cl1 91.12(7) . . ?
N2 Mg1 Cl1 167.80(8) . . ?
N1 Mg1 Cl1 107.38(7) . . ?
O3 Mg1 Cl1 78.08(6) . . ?
Cl2 Mg1 Cl1 89.36(4) . . ?
O1 Mg1 C1 95.04(9) . . ?
N2 Mg1 C1 31.15(9) . . ?
N1 Mg1 C1 31.30(9) . . ?
O3 Mg1 C1 94.56(8) . . ?
Cl2 Mg1 C1 130.46(7) . . ?
Cl1 Mg1 C1 138.56(7) . . ?
O1 Mg1 Mg2 121.54(7) . . ?
N2 Mg1 Mg2 130.41(8) . . ?
N1 Mg1 Mg2 134.21(8) . . ?
O3 Mg1 Mg2 49.32(5) . . ?
Cl2 Mg1 Mg2 50.17(3) . . ?
Cl1 Mg1 Mg2 51.02(3) . . ?
C1 Mg1 Mg2 143.35(7) . . ?
C44 O3 C41 107.1(2) . . ?
C44 O3 Mg1 116.65(17) . . ?
C41 O3 Mg1 115.90(17) . . ?
C44 O3 Mg2 116.89(16) . . ?
C41 O3 Mg2 115.26(16) . . ?
Mg1 O3 Mg2 84.09(7) . . ?
C36 O1 C33 109.2(2) . . ?
C36 O1 Mg1 125.26(19) . . ?
C33 O1 Mg1 124.70(18) . . ?
C40 O2 C37 109.1(2) . . ?
C40 O2 Mg2 125.65(18) . . ?
C37 O2 Mg2 125.03(17) . . ?
C1 N2 C9 124.1(2) . . ?
C1 N2 Mg1 92.89(17) . . ?
C9 N2 Mg1 142.96(19) . . ?
C30 C25 C26 116.2(3) . . ?
C30 C25 N4 117.9(3) . . ?
C26 C25 N4 125.6(3) . . ?
C1 N1 C2 125.8(2) . . ?
C1 N1 Mg1 92.63(17) . . ?
C2 N1 Mg1 141.42(19) . . ?
C17 N4 C25 125.8(2) . . ?
C17 N4 Mg2 92.18(17) . . ?
C25 N4 Mg2 141.77(19) . . ?
N2 C1 N1 111.9(2) . . ?
N2 C1 C16 123.4(3) . . ?
N1 C1 C16 124.4(3) . . ?
N2 C1 Mg1 55.96(15) . . ?
N1 C1 Mg1 56.07(14) . . ?
C16 C1 Mg1 171.5(2) . . ?
C14 C9 C10 117.0(3) . . ?
C14 C9 N2 118.5(3) . . ?
C10 C9 N2 124.2(3) . . ?
N4 C17 N3 112.1(2) . . ?
N4 C17 C32 123.9(3) . . ?
N3 C17 C32 123.6(3) . . ?
N4 C17 Mg2 56.63(14) . . ?
N3 C17 Mg2 55.45(14) . . ?
C32 C17 Mg2 172.3(2) . . ?
C12 C11 C10 122.1(3) . . ?
C12 C11 H11 119.0 . . ?
C10 C11 H11 118.9 . . ?
C7 C2 N1 117.2(3) . . ?
C7 C2 C3 116.6(3) . . ?
N1 C2 C3 126.1(3) . . ?
C20 C19 C18 120.8(3) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.5 . . ?
C11 C10 C9 120.5(3) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.7 . . ?
C13 C14 C9 121.6(3) . . ?
C13 C14 H14 119.2 . . ?
C9 C14 H14 119.3 . . ?
C7 C6 C5 121.4(3) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C17 N3 C18 124.8(2) . . ?
C17 N3 Mg2 93.31(17) . . ?
C18 N3 Mg2 141.67(19) . . ?
C19 C18 C23 117.0(3) . . ?
C19 C18 N3 124.7(3) . . ?
C23 C18 N3 118.1(3) . . ?
C6 C5 C4 117.0(3) . . ?
C6 C5 C8 120.7(3) . . ?
C4 C5 C8 122.3(3) . . ?
C21 C20 C19 122.1(3) . . ?
C21 C20 H20 119.0 . . ?
C19 C20 H20 118.9 . . ?
C4 C3 C2 120.7(3) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.8 . . ?
C22 C23 C18 121.3(3) . . ?
C22 C23 H23 119.3 . . ?
C18 C23 H23 119.4 . . ?
C3 C4 C5 122.1(3) . . ?
C3 C4 H4 118.9 . . ?
C5 C4 H4 118.9 . . ?
O3 C44 C43 104.4(2) . . ?
O3 C44 H44A 111.0 . . ?
C43 C44 H44A 111.0 . . ?
O3 C44 H44B 110.7 . . ?
C43 C44 H44B 110.7 . . ?
H44A C44 H44B 108.9 . . ?
C12 C13 C14 121.4(3) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C11 C12 C13 117.2(3) . . ?
C11 C12 C15 120.9(3) . . ?
C13 C12 C15 121.9(3) . . ?
C27 C28 C29 117.0(3) . . ?
C27 C28 C31 122.0(3) . . ?
C29 C28 C31 120.9(3) . . ?
C29 C30 C25 122.0(3) . . ?
C29 C30 H30 118.9 . . ?
C25 C30 H30 119.1 . . ?
O1 C33 C34 106.2(3) . . ?
O1 C33 H33A 110.5 . . ?
C34 C33 H33A 110.6 . . ?
O1 C33 H33B 110.5 . . ?
C34 C33 H33B 110.4 . . ?
H33A C33 H33B 108.7 . . ?
C28 C29 C30 121.6(3) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 H29 119.2 . . ?
C28 C27 C26 122.1(3) . . ?
C28 C27 H27 119.0 . . ?
C26 C27 H27 119.0 . . ?
O2 C37 C38 105.5(2) . . ?
O2 C37 H37A 110.8 . . ?
C38 C37 H37A 110.6 . . ?
O2 C37 H37B 110.5 . . ?
C38 C37 H37B 110.6 . . ?
H37A C37 H37B 108.7 . . ?
C40 C39 C38 102.5(3) . . ?
C40 C39 H39A 111.1 . . ?
C38 C39 H39A 111.2 . . ?
C40 C39 H39B 111.3 . . ?
C38 C39 H39B 111.4 . . ?
H39A C39 H39B 109.2 . . ?
C12 C15 H15A 109.6 . . ?
C12 C15 H15B 109.1 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.6 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C32 H32A 109.5 . . ?
C17 C32 H32B 109.8 . . ?
H32A C32 H32B 109.5 . . ?
C17 C32 H32C 109.2 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C6 C7 C2 121.8(3) . . ?
C6 C7 H7 119.0 . . ?
C2 C7 H7 119.2 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.4 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C21 C22 117.0(3) . . ?
C20 C21 C24 121.4(3) . . ?
C22 C21 C24 121.6(3) . . ?
O3 C41 C42 106.6(3) . . ?
O3 C41 H41A 110.5 . . ?
C42 C41 H41A 110.9 . . ?
O3 C41 H41B 110.3 . . ?
C42 C41 H41B 109.9 . . ?
H41A C41 H41B 108.6 . . ?
C1 C16 H16A 109.4 . . ?
C1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C44 C43 C42 104.2(3) . . ?
C44 C43 H43A 110.7 . . ?
C42 C43 H43A 110.6 . . ?
C44 C43 H43B 111.0 . . ?
C42 C43 H43B 111.4 . . ?
H43A C43 H43B 108.9 . . ?
C27 C26 C25 121.1(3) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.5 . . ?
O2 C40 C39 106.2(2) . . ?
O2 C40 H40A 110.5 . . ?
C39 C40 H40A 110.5 . . ?
O2 C40 H40B 110.5 . . ?
C39 C40 H40B 110.6 . . ?
H40A C40 H40B 108.6 . . ?
C37 C38 C39 102.1(3) . . ?
C37 C38 H38A 111.2 . . ?
C39 C38 H38A 111.4 . . ?
C37 C38 H38B 111.4 . . ?
C39 C38 H38B 111.4 . . ?
H38A C38 H38B 109.2 . . ?
C23 C22 C21 121.8(3) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.7 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.3 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.4 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C36 C35 C34 103.3(3) . . ?
C36 C35 H35A 110.5 . . ?
C34 C35 H35A 110.8 . . ?
C36 C35 H35B 111.7 . . ?
C34 C35 H35B 111.4 . . ?
H35A C35 H35B 109.1 . . ?
C35 C34 C33 104.7(3) . . ?
C35 C34 H34A 111.1 . . ?
C33 C34 H34A 111.0 . . ?
C35 C34 H34B 110.5 . . ?
C33 C34 H34B 110.7 . . ?
H34A C34 H34B 108.9 . . ?
C41 C42 C43 105.9(3) . . ?
C41 C42 H42A 110.1 . . ?
C43 C42 H42A 110.1 . . ?
C41 C42 H42B 111.1 . . ?
C43 C42 H42B 111.0 . . ?
H42A C42 H42B 108.7 . . ?
O1 C36 C35 106.8(3) . . ?
O1 C36 H36A 110.7 . . ?
C35 C36 H36A 110.9 . . ?
O1 C36 H36B 110.1 . . ?
C35 C36 H36B 109.7 . . ?
H36A C36 H36B 108.6 . . ?
C47 C47 C46 117.1(5) 3_665 . ?
C47 C47 H47A 108.0 3_665 . ?
C46 C47 H47A 108.0 . . ?
C47 C47 H47B 108.4 3_665 . ?
C46 C47 H47B 107.7 . . ?
H47A C47 H47B 107.3 . . ?
C45 C46 C47 116.7(5) . . ?
C45 C46 H46A 107.4 . . ?
C47 C46 H46A 108.0 . . ?
C45 C46 H46B 108.7 . . ?
C47 C46 H46B 108.2 . . ?
H46A C46 H46B 107.5 . . ?
C46 C45 H45A 108.5 . . ?
C46 C45 H45B 110.2 . . ?
H45A C45 H45B 109.5 . . ?
C46 C45 H45C 109.7 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?

_refine_diff_density_max         0.508
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.074
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_8
_database_code_depnum_ccdc_archive 'CCDC 1898547'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2019-02-21 deposited with the CCDC.	2019-03-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H78 Mg N4 O2'
_chemical_formula_sum            'C42 H78 Mg N4 O2'
_chemical_formula_weight         695.39

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5000(6)
_cell_length_b                   12.2960(10)
_cell_length_c                   16.7670(9)
_cell_angle_alpha                84.125(6)
_cell_angle_beta                 80.152(4)
_cell_angle_gamma                75.609(6)
_cell_volume                     2061.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    39582
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_F_000             772
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.081
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.074
0 0 -1 0.131
1 0 1 0.108
-1 0 1 0.135
-1 0 -1 0.180
0 1 0 0.059
0 -1 0 0.058
1 0 0 0.139


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.981
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;
_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_reflns_number            39478
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.026
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.966
_reflns_number_total             9110
_reflns_number_gt                6394
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0540P)²+3.0831P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9110
_refine_ls_number_parameters     446
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.1137
_refine_ls_R_factor_gt           0.0735
_refine_ls_wR_factor_ref         0.1873
_refine_ls_wR_factor_gt          0.1576
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.5000 0.5000 0.5000 0.0215(3) Uani 1 2 d S . P . .
Mg2 Mg 0.0000 0.0000 1.0000 0.0236(3) Uani 1 2 d S . P . .
N1 N 0.5295(2) 0.65761(17) 0.44104(13) 0.0234(4) Uani 1 1 d . . . . .
N2 N 0.3994(2) 0.56685(17) 0.39620(13) 0.0236(4) Uani 1 1 d . . . . .
O1 O 0.67778(19) 0.40762(16) 0.41767(12) 0.0340(5) Uani 1 1 d . . . . .
N4 N -0.0964(2) 0.15874(18) 0.94423(13) 0.0273(5) Uani 1 1 d . . . . .
N3 N 0.1104(2) 0.07198(18) 0.89456(13) 0.0270(5) Uani 1 1 d . . . . .
C2 C 0.6035(2) 0.7442(2) 0.43813(16) 0.0250(5) Uani 1 1 d . . . . .
H2 H 0.5661 0.8077 0.4022 0.030 Uiso 1 1 d R U . . .
C8 C 0.3071(2) 0.5514(2) 0.34528(15) 0.0237(5) Uani 1 1 d . . . . .
H8 H 0.2747 0.6232 0.3157 0.028 Uiso 1 1 d R U . . .
C14 C 0.4325(2) 0.7464(2) 0.31734(16) 0.0250(5) Uani 1 1 d . . . . .
H14A H 0.4024 0.7173 0.2741 0.030 Uiso 1 1 d R U . . .
H14B H 0.5167 0.7650 0.2956 0.030 Uiso 1 1 d R U . . .
C1 C 0.4541(2) 0.6551(2) 0.38561(15) 0.0218(5) Uani 1 1 d . . . . .
C7 C 0.7504(3) 0.6996(2) 0.40473(17) 0.0281(6) Uani 1 1 d . . . . .
H7A H 0.7844 0.6297 0.4348 0.034 Uiso 1 1 d R U . . .
H7B H 0.7582 0.6833 0.3485 0.034 Uiso 1 1 d R U . . .
C9 C 0.1889(3) 0.5170(2) 0.39919(16) 0.0280(6) Uani 1 1 d . . . . .
H9A H 0.2215 0.4514 0.4339 0.034 Uiso 1 1 d R U . . .
H9B H 0.1425 0.5776 0.4338 0.034 Uiso 1 1 d R U . . .
C15 C 0.3299(3) 0.8543(2) 0.34463(17) 0.0282(6) Uani 1 1 d . . . . .
H15A H 0.3459 0.8707 0.3969 0.034 Uiso 1 1 d R U . . .
H15B H 0.3448 0.9163 0.3064 0.034 Uiso 1 1 d R U . . .
C35 C 0.0112(3) 0.2553(2) 0.82217(16) 0.0269(5) Uani 1 1 d . . . . .
H35A H -0.0739 0.2768 0.8026 0.032 Uiso 1 1 d R U . . .
H35B H 0.0788 0.2282 0.7769 0.032 Uiso 1 1 d R U . . .
C29 C -0.2196(3) 0.2456(2) 0.94711(17) 0.0301(6) Uani 1 1 d . . . . .
H29 H -0.2012 0.3128 0.9152 0.036 Uiso 1 1 d R U . . .
C16 C 0.1857(3) 0.8491(2) 0.35230(17) 0.0301(6) Uani 1 1 d . . . . .
H16A H 0.1709 0.7850 0.3882 0.036 Uiso 1 1 d R U . . .
H16B H 0.1668 0.8385 0.2994 0.036 Uiso 1 1 d R U . . .
C22 C 0.0085(3) 0.1598(2) 0.88754(15) 0.0238(5) Uani 1 1 d . . . . .
C13 C 0.3741(3) 0.4630(2) 0.28394(17) 0.0290(6) Uani 1 1 d . . . . .
H13A H 0.4433 0.4897 0.2470 0.035 Uiso 1 1 d R U . . .
H13B H 0.4159 0.3942 0.3124 0.035 Uiso 1 1 d R U . . .
O2 O 0.0793(3) 0.09104(19) 1.07933(13) 0.0536(7) Uani 1 1 d D . . . .
C23 C 0.2372(3) 0.0583(2) 0.84074(17) 0.0320(6) Uani 1 1 d . . . . .
H23 H 0.2419 0.1311 0.8121 0.038 Uiso 1 1 d R U . . .
C21 C 0.7178(3) 0.4334(3) 0.33333(17) 0.0340(6) Uani 1 1 d . . . . .
H21A H 0.7944 0.4662 0.3252 0.041 Uiso 1 1 d R U . . .
H21B H 0.6459 0.4853 0.3099 0.041 Uiso 1 1 d R U . . .
C17 C 0.0913(3) 0.9554(3) 0.3847(2) 0.0395(7) Uani 1 1 d . . . . .
H17A H 0.1018 0.9611 0.4397 0.047 Uiso 1 1 d R U . . .
H17B H 0.0014 0.9524 0.3827 0.047 Uiso 1 1 d R U . . .
H17C H 0.1110 1.0197 0.3521 0.047 Uiso 1 1 d R U . . .
C30 C -0.2706(3) 0.2756(2) 1.03519(18) 0.0353(6) Uani 1 1 d . . . . .
H30A H -0.2755 0.2070 1.0686 0.042 Uiso 1 1 d R U . . .
H30B H -0.2075 0.3088 1.0542 0.042 Uiso 1 1 d R U . . .
C3 C 0.5866(3) 0.7853(2) 0.52327(18) 0.0331(6) Uani 1 1 d . . . . .
H3A H 0.4941 0.8227 0.5396 0.040 Uiso 1 1 d R U . . .
H3B H 0.6090 0.7208 0.5611 0.040 Uiso 1 1 d R U . . .
C28 C 0.2514(3) -0.0274(3) 0.77791(18) 0.0399(7) Uani 1 1 d . . . . .
H28A H 0.2352 -0.0970 0.8056 0.048 Uiso 1 1 d R U . . .
H28B H 0.1849 0.0007 0.7424 0.048 Uiso 1 1 d R U . . .
C18 C 0.7626(3) 0.3010(2) 0.43821(19) 0.0372(7) Uani 1 1 d . . . . .
H18A H 0.7128 0.2579 0.4777 0.045 Uiso 1 1 d R U . . .
H18B H 0.8366 0.3120 0.4615 0.045 Uiso 1 1 d R U . . .
C11 C 0.1605(3) 0.4022(2) 0.29007(19) 0.0348(6) Uani 1 1 d . . . . .
H11A H 0.1933 0.3310 0.3190 0.042 Uiso 1 1 d R U . . .
H11B H 0.0971 0.3915 0.2575 0.042 Uiso 1 1 d R U . . .
C5 C 0.8190(3) 0.8149(3) 0.49738(19) 0.0417(7) Uani 1 1 d . . . . .
H5A H 0.8509 0.7487 0.5317 0.050 Uiso 1 1 d R U . . .
H5B H 0.8718 0.8686 0.5000 0.050 Uiso 1 1 d R U . . .
C6 C 0.8357(3) 0.7816(3) 0.41059(18) 0.0343(6) Uani 1 1 d . . . . .
H6A H 0.9285 0.7468 0.3927 0.041 Uiso 1 1 d R U . . .
H6B H 0.8101 0.8482 0.3752 0.041 Uiso 1 1 d R U . . .
C12 C 0.2759(3) 0.4376(3) 0.23483(17) 0.0335(6) Uani 1 1 d . . . . .
H12A H 0.2417 0.5042 0.2015 0.040 Uiso 1 1 d R U . . .
H12B H 0.3216 0.3782 0.1991 0.040 Uiso 1 1 d R U . . .
C10 C 0.0912(3) 0.4903(2) 0.35064(18) 0.0321(6) Uani 1 1 d . . . . .
H10A H 0.0488 0.5586 0.3218 0.039 Uiso 1 1 d R U . . .
H10B H 0.0225 0.4631 0.3875 0.039 Uiso 1 1 d R U . . .
C24 C 0.3497(3) 0.0225(3) 0.89116(19) 0.0385(7) Uani 1 1 d . . . . .
H24A H 0.3451 0.0827 0.9255 0.046 Uiso 1 1 d R U . . .
H24B H 0.3369 -0.0429 0.9263 0.046 Uiso 1 1 d R U . . .
C31 C -0.4073(3) 0.3569(3) 1.0460(2) 0.0453(8) Uani 1 1 d . . . . .
H31A H -0.4376 0.3680 1.1032 0.054 Uiso 1 1 d R U . . .
H31B H -0.4004 0.4292 1.0187 0.054 Uiso 1 1 d R U . . .
C37 C 0.1780(4) 0.3575(3) 0.8579(2) 0.0518(9) Uani 1 1 d . . . . .
H37A H 0.2306 0.3529 0.8043 0.062 Uiso 1 1 d R U . . .
H37B H 0.2145 0.2914 0.8909 0.062 Uiso 1 1 d R U . . .
C26 C 0.4976(4) -0.0912(3) 0.7796(2) 0.0570(10) Uani 1 1 d . . . . .
H26A H 0.5840 -0.1025 0.7457 0.068 Uiso 1 1 d R U . . .
H26B H 0.4896 -0.1626 0.8078 0.068 Uiso 1 1 d R U . . .
C32 C -0.5081(3) 0.3135(3) 1.0118(2) 0.0462(8) Uani 1 1 d . . . . .
H32A H -0.5927 0.3684 1.0171 0.055 Uiso 1 1 d R U . . .
H32B H -0.5210 0.2447 1.0422 0.055 Uiso 1 1 d R U . . .
C34 C -0.3251(3) 0.2070(3) 0.91195(19) 0.0374(7) Uani 1 1 d . . . . .
H34A H -0.2954 0.1967 0.8546 0.045 Uiso 1 1 d R U . . .
H34B H -0.3345 0.1349 0.9383 0.045 Uiso 1 1 d R U . . .
C36 C 0.0404(4) 0.3597(3) 0.8518(2) 0.0499(9) Uani 1 1 d . . . . .
H36A H 0.0083 0.4236 0.8155 0.060 Uiso 1 1 d R U . . .
H36B H -0.0119 0.3735 0.9049 0.060 Uiso 1 1 d R U . . .
C39 C 0.1026(5) 0.0594(3) 1.1608(2) 0.0581(11) Uani 1 1 d . . . . .
H39A H 0.1801 -0.0028 1.1621 0.070 Uiso 1 1 d R U . . .
H39B H 0.0263 0.0362 1.1925 0.070 Uiso 1 1 d R U . . .
C33 C -0.4599(3) 0.2904(3) 0.9226(2) 0.0467(8) Uani 1 1 d . . . . .
H33A H -0.4534 0.3603 0.8915 0.056 Uiso 1 1 d R U . . .
H33B H -0.5241 0.2601 0.9021 0.056 Uiso 1 1 d R U . . .
C20 C 0.7530(4) 0.3209(3) 0.2962(2) 0.0526(9) Uani 1 1 d . . . . .
H20A H 0.8170 0.3202 0.2471 0.063 Uiso 1 1 d R U . . .
H20B H 0.6743 0.3021 0.2840 0.063 Uiso 1 1 d R U . . .
C27 C 0.3898(4) -0.0517(3) 0.7266(2) 0.0542(10) Uani 1 1 d . . . . .
H27A H 0.3957 -0.1088 0.6894 0.065 Uiso 1 1 d R U . . .
H27B H 0.4028 0.0162 0.6947 0.065 Uiso 1 1 d R U . . .
C4 C 0.6742(3) 0.8660(3) 0.5282(2) 0.0439(8) Uani 1 1 d . . . . .
H4A H 0.6441 0.9351 0.4962 0.053 Uiso 1 1 d R U . . .
H4B H 0.6656 0.8846 0.5840 0.053 Uiso 1 1 d R U . . .
C25 C 0.4878(3) -0.0055(3) 0.8412(2) 0.0543(10) Uani 1 1 d . . . . .
H25A H 0.5535 -0.0352 0.8769 0.065 Uiso 1 1 d R U . . .
H25B H 0.5074 0.0627 0.8129 0.065 Uiso 1 1 d R U . . .
C42 C 0.1100(6) 0.1979(3) 1.0578(2) 0.084(2) Uani 1 1 d . . . . .
H42A H 0.1805 0.1923 1.0116 0.101 Uiso 1 1 d R U . . .
H42B H 0.0322 0.2521 1.0427 0.101 Uiso 1 1 d R U . . .
C19 C 0.8125(4) 0.2402(3) 0.3627(2) 0.0605(11) Uani 1 1 d . . . . .
H19A H 0.7834 0.1706 0.3671 0.073 Uiso 1 1 d R U . . .
H19B H 0.9089 0.2230 0.3517 0.073 Uiso 1 1 d R U . . .
C38 C 0.1869(5) 0.4642(3) 0.8958(3) 0.0772(15) Uani 1 1 d . . . . .
H38A H 0.1626 0.5287 0.8594 0.093 Uiso 1 1 d R U . . .
H38B H 0.2761 0.4568 0.9057 0.093 Uiso 1 1 d R U . . .
H38C H 0.1270 0.4733 0.9461 0.093 Uiso 1 1 d R U . . .
C40 C 0.1228(6) 0.1564(4) 1.1938(2) 0.0732(13) Uani 1 1 d D . . . .
H40A H 0.1982 0.1353 1.2232 0.088 Uiso 1 1 d R U . . .
H40B H 0.0446 0.1915 1.2303 0.088 Uiso 1 1 d R U . . .
C41 C 0.1521(6) 0.2337(4) 1.1225(2) 0.0896(17) Uani 1 1 d D U . . .
H41A H 0.1028 0.3100 1.1329 0.107 Uiso 1 1 d R U . . .
H41B H 0.2462 0.2326 1.1108 0.107 Uiso 1 1 d R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N1 2.152(2) . ?
Mg1 N1 2.152(2) 2_666 ?
Mg1 N2 2.174(2) 2_666 ?
Mg1 N2 2.174(2) . ?
Mg1 O1 2.2508(19) 2_666 ?
Mg1 O1 2.2508(19) . ?
Mg1 C1 2.581(2) 2_666 ?
Mg1 C1 2.581(2) . ?
Mg2 N4 2.163(2) . ?
Mg2 N4 2.163(2) 2_557 ?
Mg2 N3 2.177(2) . ?
Mg2 N3 2.177(2) 2_557 ?
Mg2 O2 2.205(2) 2_557 ?
Mg2 O2 2.205(2) . ?
Mg2 C22 2.588(2) 2_557 ?
Mg2 C22 2.588(2) . ?
N1 C1 1.328(3) . ?
N1 C2 1.458(3) . ?
N2 C1 1.332(3) . ?
N2 C8 1.453(3) . ?
O1 C21 1.431(3) . ?
O1 C18 1.436(3) . ?
N4 C22 1.328(3) . ?
N4 C29 1.456(3) . ?
N3 C22 1.329(3) . ?
N3 C23 1.458(3) . ?
C2 C7 1.529(4) . ?
C2 C3 1.530(4) . ?
C2 H2 0.9799 . ?
C8 C9 1.528(4) . ?
C8 C13 1.528(4) . ?
C8 H8 0.9801 . ?
C14 C1 1.523(3) . ?
C14 C15 1.541(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C7 C6 1.526(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9699 . ?
C9 C10 1.526(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C15 C16 1.515(4) . ?
C15 H15A 0.9701 . ?
C15 H15B 0.9701 . ?
C35 C22 1.524(3) . ?
C35 C36 1.538(4) . ?
C35 H35A 0.9699 . ?
C35 H35B 0.9700 . ?
C29 C34 1.531(4) . ?
C29 C30 1.532(4) . ?
C29 H29 0.9800 . ?
C16 C17 1.517(4) . ?
C16 H16A 0.9698 . ?
C16 H16B 0.9700 . ?
C13 C12 1.531(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9702 . ?
O2 C42 1.426(4) . ?
O2 C39 1.427(4) . ?
C23 C24 1.519(4) . ?
C23 C28 1.529(4) . ?
C23 H23 0.9800 . ?
C21 C20 1.510(5) . ?
C21 H21A 0.9699 . ?
C21 H21B 0.9701 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9599 . ?
C17 H17C 0.9600 . ?
C30 C31 1.526(4) . ?
C30 H30A 0.9698 . ?
C30 H30B 0.9700 . ?
C3 C4 1.528(4) . ?
C3 H3A 0.9699 . ?
C3 H3B 0.9700 . ?
C28 C27 1.533(4) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C18 C19 1.486(5) . ?
C18 H18A 0.9699 . ?
C18 H18B 0.9700 . ?
C11 C12 1.520(4) . ?
C11 C10 1.522(4) . ?
C11 H11A 0.9701 . ?
C11 H11B 0.9699 . ?
C5 C4 1.516(5) . ?
C5 C6 1.522(4) . ?
C5 H5A 0.9701 . ?
C5 H5B 0.9699 . ?
C6 H6A 0.9699 . ?
C6 H6B 0.9700 . ?
C12 H12A 0.9699 . ?
C12 H12B 0.9701 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C24 C25 1.523(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9701 . ?
C31 C32 1.512(5) . ?
C31 H31A 0.9699 . ?
C31 H31B 0.9700 . ?
C37 C36 1.459(5) . ?
C37 C38 1.544(5) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C26 C27 1.514(6) . ?
C26 C25 1.523(6) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C32 C33 1.526(5) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C34 C33 1.522(4) . ?
C34 H34A 0.9698 . ?
C34 H34B 0.9698 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9701 . ?
C39 C40 1.440(5) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9699 . ?
C20 C19 1.523(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9701 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C25 H25A 0.9699 . ?
C25 H25B 0.9701 . ?
C42 C41 1.387(5) . ?
C42 H42A 0.9701 . ?
C42 H42B 0.9702 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9699 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C40 C41 1.488(5) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9701 . ?

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
N1 Mg1 N1 180.0 . 2_666 ?
N1 Mg1 N2 118.03(8) . 2_666 ?
N1 Mg1 N2 61.97(8) 2_666 2_666 ?
N1 Mg1 N2 61.97(8) . . ?
N1 Mg1 N2 118.03(8) 2_666 . ?
N2 Mg1 N2 180.0 2_666 . ?
N1 Mg1 O1 90.07(8) . 2_666 ?
N1 Mg1 O1 89.93(8) 2_666 2_666 ?
N2 Mg1 O1 90.52(8) 2_666 2_666 ?
N2 Mg1 O1 89.48(8) . 2_666 ?
N1 Mg1 O1 89.93(8) . . ?
N1 Mg1 O1 90.07(8) 2_666 . ?
N2 Mg1 O1 89.48(8) 2_666 . ?
N2 Mg1 O1 90.51(8) . . ?
O1 Mg1 O1 180.0 2_666 . ?
N1 Mg1 C1 149.08(8) . 2_666 ?
N1 Mg1 C1 30.92(8) 2_666 2_666 ?
N2 Mg1 C1 31.07(8) 2_666 2_666 ?
N2 Mg1 C1 148.93(8) . 2_666 ?
O1 Mg1 C1 89.44(7) 2_666 2_666 ?
O1 Mg1 C1 90.56(7) . 2_666 ?
N1 Mg1 C1 30.92(8) . . ?
N1 Mg1 C1 149.08(8) 2_666 . ?
N2 Mg1 C1 148.93(8) 2_666 . ?
N2 Mg1 C1 31.07(8) . . ?
O1 Mg1 C1 90.56(7) 2_666 . ?
O1 Mg1 C1 89.44(7) . . ?
C1 Mg1 C1 180.0 2_666 . ?
N4 Mg2 N4 180.0 . 2_557 ?
N4 Mg2 N3 61.74(8) . . ?
N4 Mg2 N3 118.26(8) 2_557 . ?
N4 Mg2 N3 118.26(8) . 2_557 ?
N4 Mg2 N3 61.73(8) 2_557 2_557 ?
N3 Mg2 N3 180.0 . 2_557 ?
N4 Mg2 O2 90.19(9) . 2_557 ?
N4 Mg2 O2 89.81(9) 2_557 2_557 ?
N3 Mg2 O2 90.47(9) . 2_557 ?
N3 Mg2 O2 89.53(9) 2_557 2_557 ?
N4 Mg2 O2 89.81(9) . . ?
N4 Mg2 O2 90.19(9) 2_557 . ?
N3 Mg2 O2 89.53(9) . . ?
N3 Mg2 O2 90.47(9) 2_557 . ?
O2 Mg2 O2 180.00(9) 2_557 . ?
N4 Mg2 C22 149.15(8) . 2_557 ?
N4 Mg2 C22 30.84(8) 2_557 2_557 ?
N3 Mg2 C22 149.10(8) . 2_557 ?
N3 Mg2 C22 30.89(8) 2_557 2_557 ?
O2 Mg2 C22 89.99(8) 2_557 2_557 ?
O2 Mg2 C22 90.01(8) . 2_557 ?
N4 Mg2 C22 30.85(8) . . ?
N4 Mg2 C22 149.16(8) 2_557 . ?
N3 Mg2 C22 30.90(8) . . ?
N3 Mg2 C22 149.11(8) 2_557 . ?
O2 Mg2 C22 90.01(8) 2_557 . ?
O2 Mg2 C22 89.99(8) . . ?
C22 Mg2 C22 180.0 2_557 . ?
C1 N1 C2 122.4(2) . . ?
C1 N1 Mg1 92.67(15) . . ?
C2 N1 Mg1 144.57(16) . . ?
C1 N2 C8 122.7(2) . . ?
C1 N2 Mg1 91.57(15) . . ?
C8 N2 Mg1 145.72(16) . . ?
C21 O1 C18 106.5(2) . . ?
C21 O1 Mg1 127.80(16) . . ?
C18 O1 Mg1 125.16(16) . . ?
C22 N4 C29 123.0(2) . . ?
C22 N4 Mg2 92.54(15) . . ?
C29 N4 Mg2 144.39(17) . . ?
C22 N3 C23 123.1(2) . . ?
C22 N3 Mg2 91.87(15) . . ?
C23 N3 Mg2 145.04(17) . . ?
N1 C2 C7 111.0(2) . . ?
N1 C2 C3 109.0(2) . . ?
C7 C2 C3 111.3(2) . . ?
N1 C2 H2 108.6 . . ?
C7 C2 H2 108.5 . . ?
C3 C2 H2 108.5 . . ?
N2 C8 C9 109.0(2) . . ?
N2 C8 C13 111.5(2) . . ?
C9 C8 C13 110.3(2) . . ?
N2 C8 H8 108.6 . . ?
C9 C8 H8 108.7 . . ?
C13 C8 H8 108.7 . . ?
C1 C14 C15 113.2(2) . . ?
C1 C14 H14A 109.0 . . ?
C15 C14 H14A 108.8 . . ?
C1 C14 H14B 109.0 . . ?
C15 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
N1 C1 N2 113.7(2) . . ?
N1 C1 C14 122.2(2) . . ?
N2 C1 C14 124.1(2) . . ?
N1 C1 Mg1 56.41(12) . . ?
N2 C1 Mg1 57.36(12) . . ?
C14 C1 Mg1 177.88(17) . . ?
C6 C7 C2 113.1(2) . . ?
C6 C7 H7A 108.6 . . ?
C2 C7 H7A 108.9 . . ?
C6 C7 H7B 109.2 . . ?
C2 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
C10 C9 C8 112.8(2) . . ?
C10 C9 H9A 109.1 . . ?
C8 C9 H9A 109.2 . . ?
C10 C9 H9B 109.0 . . ?
C8 C9 H9B 108.9 . . ?
H9A C9 H9B 107.8 . . ?
C16 C15 C14 115.2(2) . . ?
C16 C15 H15A 108.2 . . ?
C14 C15 H15A 108.3 . . ?
C16 C15 H15B 108.8 . . ?
C14 C15 H15B 108.6 . . ?
H15A C15 H15B 107.5 . . ?
C22 C35 C36 113.4(2) . . ?
C22 C35 H35A 109.0 . . ?
C36 C35 H35A 109.0 . . ?
C22 C35 H35B 108.7 . . ?
C36 C35 H35B 108.8 . . ?
H35A C35 H35B 107.8 . . ?
N4 C29 C34 111.3(2) . . ?
N4 C29 C30 109.1(2) . . ?
C34 C29 C30 110.2(2) . . ?
N4 C29 H29 108.7 . . ?
C34 C29 H29 108.8 . . ?
C30 C29 H29 108.7 . . ?
C15 C16 C17 112.1(2) . . ?
C15 C16 H16A 109.5 . . ?
C17 C16 H16A 109.3 . . ?
C15 C16 H16B 108.9 . . ?
C17 C16 H16B 109.1 . . ?
H16A C16 H16B 107.9 . . ?
N4 C22 N3 113.8(2) . . ?
N4 C22 C35 122.4(2) . . ?
N3 C22 C35 123.8(2) . . ?
N4 C22 Mg2 56.61(13) . . ?
N3 C22 Mg2 57.23(13) . . ?
C35 C22 Mg2 178.9(2) . . ?
C8 C13 C12 112.4(2) . . ?
C8 C13 H13A 109.1 . . ?
C12 C13 H13A 109.0 . . ?
C8 C13 H13B 109.2 . . ?
C12 C13 H13B 109.1 . . ?
H13A C13 H13B 107.9 . . ?
C42 O2 C39 107.7(2) . . ?
C42 O2 Mg2 124.47(19) . . ?
C39 O2 Mg2 127.74(18) . . ?
N3 C23 C24 109.1(2) . . ?
N3 C23 C28 111.7(2) . . ?
C24 C23 C28 110.5(2) . . ?
N3 C23 H23 108.4 . . ?
C24 C23 H23 108.6 . . ?
C28 C23 H23 108.5 . . ?
O1 C21 C20 104.1(2) . . ?
O1 C21 H21A 110.9 . . ?
C20 C21 H21A 110.6 . . ?
O1 C21 H21B 111.0 . . ?
C20 C21 H21B 111.2 . . ?
H21A C21 H21B 108.9 . . ?
C16 C17 H17A 109.4 . . ?
C16 C17 H17B 109.4 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.6 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C31 C30 C29 113.2(3) . . ?
C31 C30 H30A 108.8 . . ?
C29 C30 H30A 108.9 . . ?
C31 C30 H30B 109.0 . . ?
C29 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
C4 C3 C2 112.6(2) . . ?
C4 C3 H3A 109.2 . . ?
C2 C3 H3A 109.3 . . ?
C4 C3 H3B 108.9 . . ?
C2 C3 H3B 108.9 . . ?
H3A C3 H3B 107.8 . . ?
C23 C28 C27 112.3(3) . . ?
C23 C28 H28A 109.1 . . ?
C27 C28 H28A 109.1 . . ?
C23 C28 H28B 109.3 . . ?
C27 C28 H28B 109.1 . . ?
H28A C28 H28B 107.9 . . ?
O1 C18 C19 107.9(2) . . ?
O1 C18 H18A 109.9 . . ?
C19 C18 H18A 110.2 . . ?
O1 C18 H18B 110.3 . . ?
C19 C18 H18B 110.1 . . ?
H18A C18 H18B 108.4 . . ?
C12 C11 C10 111.1(2) . . ?
C12 C11 H11A 109.3 . . ?
C10 C11 H11A 109.5 . . ?
C12 C11 H11B 109.3 . . ?
C10 C11 H11B 109.4 . . ?
H11A C11 H11B 108.1 . . ?
C4 C5 C6 110.7(3) . . ?
C4 C5 H5A 109.4 . . ?
C6 C5 H5A 109.2 . . ?
C4 C5 H5B 109.6 . . ?
C6 C5 H5B 109.9 . . ?
H5A C5 H5B 108.0 . . ?
C5 C6 C7 110.7(2) . . ?
C5 C6 H6A 109.3 . . ?
C7 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
C11 C12 C13 111.3(2) . . ?
C11 C12 H12A 109.2 . . ?
C13 C12 H12A 109.3 . . ?
C11 C12 H12B 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 108.0 . . ?
C11 C10 C9 111.6(2) . . ?
C11 C10 H10A 109.3 . . ?
C9 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
C23 C24 C25 114.1(3) . . ?
C23 C24 H24A 108.7 . . ?
C25 C24 H24A 108.6 . . ?
C23 C24 H24B 108.8 . . ?
C25 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C32 C31 C30 111.5(3) . . ?
C32 C31 H31A 109.3 . . ?
C30 C31 H31A 109.5 . . ?
C32 C31 H31B 109.2 . . ?
C30 C31 H31B 109.2 . . ?
H31A C31 H31B 108.0 . . ?
C36 C37 C38 110.9(3) . . ?
C36 C37 H37A 109.5 . . ?
C38 C37 H37A 109.3 . . ?
C36 C37 H37B 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 108.1 . . ?
C27 C26 C25 111.0(3) . . ?
C27 C26 H26A 109.3 . . ?
C25 C26 H26A 109.4 . . ?
C27 C26 H26B 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C31 C32 C33 110.4(3) . . ?
C31 C32 H32A 109.8 . . ?
C33 C32 H32A 109.7 . . ?
C31 C32 H32B 109.4 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
C33 C34 C29 112.7(3) . . ?
C33 C34 H34A 109.0 . . ?
C29 C34 H34A 109.0 . . ?
C33 C34 H34B 109.1 . . ?
C29 C34 H34B 109.0 . . ?
H34A C34 H34B 107.8 . . ?
C37 C36 C35 118.1(3) . . ?
C37 C36 H36A 107.8 . . ?
C35 C36 H36A 107.8 . . ?
C37 C36 H36B 107.8 . . ?
C35 C36 H36B 107.7 . . ?
H36A C36 H36B 107.1 . . ?
O2 C39 C40 107.3(3) . . ?
O2 C39 H39A 110.5 . . ?
C40 C39 H39A 110.5 . . ?
O2 C39 H39B 110.1 . . ?
C40 C39 H39B 109.9 . . ?
H39A C39 H39B 108.5 . . ?
C34 C33 C32 110.9(3) . . ?
C34 C33 H33A 109.6 . . ?
C32 C33 H33A 109.5 . . ?
C34 C33 H33B 109.4 . . ?
C32 C33 H33B 109.3 . . ?
H33A C33 H33B 108.1 . . ?
C21 C20 C19 102.9(3) . . ?
C21 C20 H20A 111.4 . . ?
C19 C20 H20A 111.2 . . ?
C21 C20 H20B 110.9 . . ?
C19 C20 H20B 111.1 . . ?
H20A C20 H20B 109.2 . . ?
C26 C27 C28 111.1(3) . . ?
C26 C27 H27A 109.6 . . ?
C28 C27 H27A 109.5 . . ?
C26 C27 H27B 109.4 . . ?
C28 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
C5 C4 C3 111.4(3) . . ?
C5 C4 H4A 109.4 . . ?
C3 C4 H4A 109.2 . . ?
C5 C4 H4B 109.3 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.0 . . ?
C26 C25 C24 111.4(3) . . ?
C26 C25 H25A 109.4 . . ?
C24 C25 H25A 109.5 . . ?
C26 C25 H25B 109.2 . . ?
C24 C25 H25B 109.3 . . ?
H25A C25 H25B 107.9 . . ?
C41 C42 O2 109.8(3) . . ?
C41 C42 H42A 108.7 . . ?
O2 C42 H42A 110.0 . . ?
C41 C42 H42B 110.3 . . ?
O2 C42 H42B 109.8 . . ?
H42A C42 H42B 108.1 . . ?
C18 C19 C20 104.8(3) . . ?
C18 C19 H19A 110.7 . . ?
C20 C19 H19A 110.9 . . ?
C18 C19 H19B 110.8 . . ?
C20 C19 H19B 110.7 . . ?
H19A C19 H19B 108.8 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.6 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.3 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C39 C40 C41 105.5(3) . . ?
C39 C40 H40A 110.6 . . ?
C41 C40 H40A 109.4 . . ?
C39 C40 H40B 111.0 . . ?
C41 C40 H40B 111.4 . . ?
H40A C40 H40B 108.8 . . ?
C42 C41 C40 106.5(3) . . ?
C42 C41 H41A 109.5 . . ?
C40 C41 H41A 109.8 . . ?
C42 C41 H41B 111.1 . . ?
C40 C41 H41B 111.5 . . ?
H41A C41 H41B 108.5 . . ?

_refine_diff_density_max         1.281
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.063
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1898544'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2019-02-21 deposited with the CCDC.	2019-03-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H80 Mg2 N4'
_chemical_formula_sum            'C42 H80 Mg2 N4'
_chemical_formula_weight         689.72

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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z'

_cell_length_a                   15.2640(11)
_cell_length_b                   16.4970(15)
_cell_length_c                   16.9821(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4276.3(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    22719
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.071
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1536
_exptl_absorpt_coefficient_mu    0.088
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.143
0 0 -1 0.172
1 0 0 0.157
-1 0 0 0.207
0 1 0 0.077
0 -1 0 0.150
-1 1 0 0.132
-1 0 -1 0.168


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.972
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22670
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.82
_diffrn_reflns_theta_max         25.80
_reflns_number_total             8033
_reflns_number_gt                6215
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0680P)²+4.4682P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.3(4)
_refine_ls_number_reflns         8033
_refine_ls_number_parameters     433
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0982
_refine_ls_R_factor_gt           0.0670
_refine_ls_wR_factor_ref         0.1814
_refine_ls_wR_factor_gt          0.1534
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_restrained_S_all      1.162
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.33905(8) 0.29889(8) 0.37116(9) 0.0224(3) Uani 1 1 d . . .
Mg2 Mg 0.41035(8) 0.19517(8) 0.24682(8) 0.0212(3) Uani 1 1 d . . .
N3 N 0.4786(2) 0.30157(19) 0.2165(2) 0.0220(7) Uani 1 1 d . . .
N1 N 0.2708(2) 0.19245(19) 0.4017(2) 0.0208(7) Uani 1 1 d . . .
N2 N 0.41549(19) 0.1850(2) 0.3739(2) 0.0230(7) Uani 1 1 d . . .
N4 N 0.33456(18) 0.30929(19) 0.2449(2) 0.0212(7) Uani 1 1 d . . .
C8 C 0.5018(3) 0.1660(3) 0.4097(3) 0.0225(10) Uani 1 1 d . . .
H8 H 0.4929 0.1251 0.4507 0.027 Uiso 1 1 d R . .
C2 C 0.1865(3) 0.1629(3) 0.4309(3) 0.0223(10) Uani 1 1 d . . .
H2 H 0.1978 0.1246 0.4738 0.027 Uiso 1 1 d R . .
C23 C 0.5640(3) 0.3317(3) 0.1896(3) 0.0220(10) Uani 1 1 d . . .
H23 H 0.5535 0.3694 0.1460 0.026 Uiso 1 1 d R . .
C18 C 0.3556(3) 0.4029(3) 0.4434(3) 0.0333(11) Uani 1 1 d . . .
H18A H 0.3053 0.4067 0.4781 0.040 Uiso 1 1 d R . .
H18B H 0.4068 0.3946 0.4762 0.040 Uiso 1 1 d R . .
C3 C 0.1330(3) 0.1197(3) 0.3680(3) 0.0299(11) Uani 1 1 d . . .
H3A H 0.1250 0.1557 0.3233 0.036 Uiso 1 1 d R . .
H3B H 0.1647 0.0723 0.3499 0.036 Uiso 1 1 d R . .
C15 C 0.3548(3) 0.0721(3) 0.5376(3) 0.0258(9) Uani 1 1 d . . .
H15A H 0.3054 0.1026 0.5581 0.031 Uiso 1 1 d R . .
H15B H 0.4078 0.1012 0.5514 0.031 Uiso 1 1 d R . .
C28 C 0.6128(3) 0.3769(3) 0.2527(3) 0.0265(11) Uani 1 1 d . . .
H28A H 0.6202 0.3416 0.2978 0.032 Uiso 1 1 d R . .
H28B H 0.5789 0.4236 0.2693 0.032 Uiso 1 1 d R . .
C14 C 0.3474(2) 0.0678(2) 0.4481(3) 0.0216(8) Uani 1 1 d . . .
H14A H 0.3974 0.0381 0.4279 0.026 Uiso 1 1 d R . .
H14B H 0.2951 0.0374 0.4347 0.026 Uiso 1 1 d R . .
C22 C 0.4073(2) 0.3453(2) 0.2113(3) 0.0192(8) Uani 1 1 d . . .
C16 C 0.3561(5) -0.0095(3) 0.5757(4) 0.0406(16) Uani 1 1 d . . .
H16A H 0.4078 -0.0385 0.5581 0.049 Uiso 1 1 d R . .
H16B H 0.3051 -0.0401 0.5589 0.049 Uiso 1 1 d R . .
C1 C 0.3431(2) 0.1498(2) 0.4075(3) 0.0213(8) Uani 1 1 d . . .
C35 C 0.4033(3) 0.4283(2) 0.1730(3) 0.0212(8) Uani 1 1 d . . .
H35A H 0.4558 0.4581 0.1869 0.025 Uiso 1 1 d R . .
H35B H 0.3537 0.4575 0.1948 0.025 Uiso 1 1 d R . .
C29 C 0.2480(3) 0.3314(3) 0.2118(3) 0.0229(10) Uani 1 1 d . . .
H29 H 0.2570 0.3712 0.1697 0.028 Uiso 1 1 d R . .
C13 C 0.5398(3) 0.2402(3) 0.4472(3) 0.0379(12) Uani 1 1 d . . .
H13A H 0.5010 0.2593 0.4884 0.046 Uiso 1 1 d R . .
H13B H 0.5437 0.2824 0.4076 0.046 Uiso 1 1 d R . .
C36 C 0.3944(3) 0.4270(2) 0.0833(3) 0.0251(9) Uani 1 1 d . . .
H36A H 0.4430 0.3967 0.0612 0.030 Uiso 1 1 d R . .
H36B H 0.3407 0.3991 0.0690 0.030 Uiso 1 1 d R . .
C25 C 0.7086(3) 0.2885(3) 0.1303(3) 0.0353(11) Uani 1 1 d . . .
H25A H 0.7027 0.3236 0.0848 0.042 Uiso 1 1 d R . .
H25B H 0.7424 0.2413 0.1149 0.042 Uiso 1 1 d R . .
C21 C 0.3752(5) 0.6373(3) 0.4131(4) 0.0594(16) Uani 1 1 d . . .
H21A H 0.4329 0.6410 0.3910 0.071 Uiso 1 1 d R . .
H21B H 0.3661 0.6816 0.4490 0.071 Uiso 1 1 d R . .
H21C H 0.3325 0.6399 0.3717 0.071 Uiso 1 1 d R . .
C27 C 0.7031(3) 0.4049(3) 0.2247(4) 0.0422(13) Uani 1 1 d . . .
H27A H 0.7339 0.4321 0.2672 0.051 Uiso 1 1 d R . .
H27B H 0.6958 0.4434 0.1820 0.051 Uiso 1 1 d R . .
C7 C 0.1354(3) 0.2344(3) 0.4644(3) 0.0286(11) Uani 1 1 d . . .
H7A H 0.1288 0.2748 0.4234 0.034 Uiso 1 1 d R . .
H7B H 0.1683 0.2587 0.5072 0.034 Uiso 1 1 d R . .
C32 C 0.0544(3) 0.3155(3) 0.2049(4) 0.0351(13) Uani 1 1 d . . .
H32A H 0.0409 0.2771 0.2464 0.042 Uiso 1 1 d R . .
H32B H -0.0003 0.3316 0.1803 0.042 Uiso 1 1 d R . .
C19 C 0.3650(4) 0.4845(3) 0.4016(4) 0.0306(12) Uani 1 1 d . . .
H19A H 0.3173 0.4905 0.3644 0.037 Uiso 1 1 d R . .
H19B H 0.4192 0.4835 0.3718 0.037 Uiso 1 1 d R . .
C39 C 0.3957(3) 0.0886(3) 0.1780(3) 0.0278(10) Uani 1 1 d . . .
H39A H 0.3442 0.0953 0.1453 0.033 Uiso 1 1 d R . .
H39B H 0.4458 0.0848 0.1430 0.033 Uiso 1 1 d R . .
C11 C 0.6930(3) 0.1898(3) 0.4228(4) 0.0368(14) Uani 1 1 d . . .
H11A H 0.7072 0.2299 0.3830 0.044 Uiso 1 1 d R . .
H11B H 0.7469 0.1752 0.4495 0.044 Uiso 1 1 d R . .
C12 C 0.6308(4) 0.2262(4) 0.4816(4) 0.0467(16) Uani 1 1 d . . .
H12A H 0.6257 0.1904 0.5267 0.056 Uiso 1 1 d R . .
H12B H 0.6544 0.2774 0.4999 0.056 Uiso 1 1 d R . .
C9 C 0.5659(3) 0.1317(3) 0.3487(3) 0.0302(10) Uani 1 1 d . . .
H9A H 0.5428 0.0815 0.3273 0.036 Uiso 1 1 d R . .
H9B H 0.5716 0.1700 0.3057 0.036 Uiso 1 1 d R . .
C24 C 0.6185(3) 0.2621(3) 0.1578(3) 0.0274(11) Uani 1 1 d . . .
H24A H 0.5876 0.2367 0.1144 0.033 Uiso 1 1 d R . .
H24B H 0.6252 0.2219 0.1991 0.033 Uiso 1 1 d R . .
C4 C 0.0442(3) 0.0942(3) 0.4003(4) 0.0389(12) Uani 1 1 d . . .
H4A H 0.0108 0.0686 0.3586 0.047 Uiso 1 1 d R . .
H4B H 0.0522 0.0548 0.4422 0.047 Uiso 1 1 d R . .
C34 C 0.1882(3) 0.3690(3) 0.2736(3) 0.0369(11) Uani 1 1 d . . .
H34A H 0.2150 0.4180 0.2939 0.044 Uiso 1 1 d R . .
H34B H 0.1817 0.3312 0.3170 0.044 Uiso 1 1 d R . .
C17 C 0.3575(5) -0.0049(3) 0.6656(5) 0.0465(18) Uani 1 1 d . . .
H17A H 0.4136 0.0143 0.6832 0.056 Uiso 1 1 d R . .
H17B H 0.3469 -0.0579 0.6871 0.056 Uiso 1 1 d R . .
H17C H 0.3126 0.0316 0.6830 0.056 Uiso 1 1 d R . .
C31 C 0.1120(4) 0.2761(4) 0.1455(4) 0.0484(17) Uani 1 1 d . . .
H31A H 0.1176 0.3116 0.1003 0.058 Uiso 1 1 d R . .
H31B H 0.0841 0.2265 0.1280 0.058 Uiso 1 1 d R . .
C6 C 0.0450(3) 0.2104(3) 0.4937(3) 0.0336(11) Uani 1 1 d . . .
H6A H 0.0516 0.1757 0.5395 0.040 Uiso 1 1 d R . .
H6B H 0.0130 0.2584 0.5098 0.040 Uiso 1 1 d R . .
C37 C 0.3931(4) 0.5107(3) 0.0473(4) 0.0322(14) Uani 1 1 d . . .
H37A H 0.3443 0.5407 0.0694 0.039 Uiso 1 1 d R . .
H37B H 0.4466 0.5386 0.0621 0.039 Uiso 1 1 d R . .
C30 C 0.2033(3) 0.2566(3) 0.1766(3) 0.0384(12) Uani 1 1 d . . .
H30A H 0.2389 0.2352 0.1341 0.046 Uiso 1 1 d R . .
H30B H 0.1989 0.2152 0.2170 0.046 Uiso 1 1 d R . .
C10 C 0.6559(3) 0.1155(3) 0.3844(4) 0.0405(14) Uani 1 1 d . . .
H10A H 0.6517 0.0719 0.4226 0.049 Uiso 1 1 d R . .
H10B H 0.6953 0.0982 0.3429 0.049 Uiso 1 1 d R . .
C5 C -0.0059(3) 0.1658(3) 0.4314(4) 0.0360(14) Uani 1 1 d . . .
H5A H -0.0189 0.2026 0.3884 0.043 Uiso 1 1 d R . .
H5B H -0.0610 0.1473 0.4535 0.043 Uiso 1 1 d R . .
C33 C 0.0979(3) 0.3888(3) 0.2407(4) 0.0386(13) Uani 1 1 d . . .
H33A H 0.0612 0.4104 0.2823 0.046 Uiso 1 1 d R . .
H33B H 0.1039 0.4302 0.2005 0.046 Uiso 1 1 d R . .
C40 C 0.3859(4) 0.0091(3) 0.2206(4) 0.0311(13) Uani 1 1 d . . .
H40A H 0.3318 0.0099 0.2506 0.037 Uiso 1 1 d R . .
H40B H 0.4337 0.0049 0.2581 0.037 Uiso 1 1 d R . .
C38 C 0.3854(5) 0.5108(4) -0.0414(4) 0.0417(16) Uani 1 1 d . . .
H38A H 0.4349 0.4833 -0.0639 0.050 Uiso 1 1 d R . .
H38B H 0.3840 0.5657 -0.0599 0.050 Uiso 1 1 d R . .
H38C H 0.3325 0.4836 -0.0566 0.050 Uiso 1 1 d R . .
C20 C 0.3665(3) 0.5587(3) 0.4559(3) 0.0358(12) Uani 1 1 d . . .
H20A H 0.3126 0.5598 0.4861 0.043 Uiso 1 1 d R . .
H20B H 0.4147 0.5533 0.4927 0.043 Uiso 1 1 d R . .
C26 C 0.7567(4) 0.3332(3) 0.1966(4) 0.0397(15) Uani 1 1 d . . .
H26A H 0.7672 0.2964 0.2402 0.048 Uiso 1 1 d R . .
H26B H 0.8130 0.3521 0.1775 0.048 Uiso 1 1 d R . .
C41 C 0.3869(4) -0.0671(3) 0.1708(4) 0.0415(14) Uani 1 1 d . . .
H41A H 0.4391 -0.0667 0.1382 0.050 Uiso 1 1 d R . .
H41B H 0.3365 -0.0654 0.1360 0.050 Uiso 1 1 d R . .
C42 C 0.3841(5) -0.1445(4) 0.2161(4) 0.0665(18) Uani 1 1 d . . .
H42A H 0.4342 -0.1472 0.2503 0.080 Uiso 1 1 d R . .
H42B H 0.3851 -0.1895 0.1804 0.080 Uiso 1 1 d R . .
H42C H 0.3316 -0.1464 0.2471 0.080 Uiso 1 1 d R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 N1 2.106(3) . ?
Mg1 C18 2.125(5) . ?
Mg1 N4 2.153(4) . ?
Mg1 N2 2.213(3) . ?
Mg1 C1 2.536(4) . ?
Mg1 Mg2 2.9277(16) . ?
Mg2 N3 2.105(3) . ?
Mg2 C39 2.123(5) . ?
Mg2 N2 2.165(4) . ?
Mg2 N4 2.210(3) . ?
Mg2 C22 2.549(4) . ?
N3 C22 1.309(5) . ?
N3 C23 1.468(5) . ?
N1 C1 1.311(5) . ?
N1 C2 1.463(5) . ?
N2 C1 1.373(5) . ?
N2 C8 1.484(6) . ?
N4 C22 1.383(5) . ?
N4 C29 1.481(6) . ?
C8 C13 1.497(7) . ?
C8 C9 1.533(7) . ?
C8 H8 0.9799 . ?
C2 C3 1.522(7) . ?
C2 C7 1.524(6) . ?
C2 H2 0.9800 . ?
C23 C28 1.503(7) . ?
C23 C24 1.516(7) . ?
C23 H23 0.9799 . ?
C18 C19 1.528(7) . ?
C18 H18A 0.9701 . ?
C18 H18B 0.9700 . ?
C3 C4 1.522(7) . ?
C3 H3A 0.9701 . ?
C3 H3B 0.9700 . ?
C15 C16 1.492(6) . ?
C15 C14 1.526(6) . ?
C15 H15A 0.9701 . ?
C15 H15B 0.9700 . ?
C28 C27 1.530(6) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9701 . ?
C14 C1 1.520(6) . ?
C14 H14A 0.9698 . ?
C14 H14B 0.9702 . ?
C22 C35 1.517(5) . ?
C16 C17 1.529(10) . ?
C16 H16A 0.9701 . ?
C16 H16B 0.9699 . ?
C35 C36 1.531(6) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9701 . ?
C29 C34 1.524(7) . ?
C29 C30 1.532(6) . ?
C29 H29 0.9801 . ?
C13 C12 1.525(7) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9697 . ?
C36 C37 1.509(6) . ?
C36 H36A 0.9701 . ?
C36 H36B 0.9703 . ?
C25 C24 1.516(6) . ?
C25 C26 1.532(8) . ?
C25 H25A 0.9698 . ?
C25 H25B 0.9701 . ?
C21 C20 1.493(8) . ?
C21 H21A 0.9601 . ?
C21 H21B 0.9599 . ?
C21 H21C 0.9600 . ?
C27 C26 1.516(7) . ?
C27 H27A 0.9701 . ?
C27 H27B 0.9701 . ?
C7 C6 1.519(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9699 . ?
C32 C31 1.487(9) . ?
C32 C33 1.507(7) . ?
C32 H32A 0.9701 . ?
C32 H32B 0.9700 . ?
C19 C20 1.531(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C39 C40 1.505(7) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9701 . ?
C11 C10 1.498(8) . ?
C11 C12 1.503(9) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9699 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C9 C10 1.525(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C24 H24A 0.9699 . ?
C24 H24B 0.9700 . ?
C4 C5 1.502(7) . ?
C4 H4A 0.9699 . ?
C4 H4B 0.9701 . ?
C34 C33 1.523(7) . ?
C34 H34A 0.9701 . ?
C34 H34B 0.9699 . ?
C17 H17A 0.9599 . ?
C17 H17B 0.9599 . ?
C17 H17C 0.9600 . ?
C31 C30 1.525(7) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C6 C5 1.505(8) . ?
C6 H6A 0.9699 . ?
C6 H6B 0.9700 . ?
C37 C38 1.511(10) . ?
C37 H37A 0.9701 . ?
C37 H37B 0.9700 . ?
C30 H30A 0.9699 . ?
C30 H30B 0.9700 . ?
C10 H10A 0.9701 . ?
C10 H10B 0.9701 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C40 C41 1.515(7) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C20 H20A 0.9701 . ?
C20 H20B 0.9700 . ?
C26 H26A 0.9704 . ?
C26 H26B 0.9699 . ?
C41 C42 1.492(8) . ?
C41 H41A 0.9699 . ?
C41 H41B 0.9701 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?

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
N1 Mg1 C18 126.17(19) . . ?
N1 Mg1 N4 107.20(15) . . ?
C18 Mg1 N4 120.98(18) . . ?
N1 Mg1 N2 63.09(12) . . ?
C18 Mg1 N2 127.70(18) . . ?
N4 Mg1 N2 96.03(15) . . ?
N1 Mg1 C1 31.09(12) . . ?
C18 Mg1 C1 129.79(19) . . ?
N4 Mg1 C1 108.69(14) . . ?
N2 Mg1 C1 32.71(12) . . ?
N1 Mg1 Mg2 82.76(10) . . ?
C18 Mg1 Mg2 147.61(15) . . ?
N4 Mg1 Mg2 48.69(9) . . ?
N2 Mg1 Mg2 47.35(11) . . ?
C1 Mg1 Mg2 66.41(11) . . ?
N3 Mg2 C39 127.44(19) . . ?
N3 Mg2 N2 106.90(15) . . ?
C39 Mg2 N2 119.19(17) . . ?
N3 Mg2 N4 62.95(12) . . ?
C39 Mg2 N4 129.97(17) . . ?
N2 Mg2 N4 95.74(15) . . ?
N3 Mg2 C22 30.81(12) . . ?
C39 Mg2 C22 132.25(18) . . ?
N2 Mg2 C22 108.19(14) . . ?
N4 Mg2 C22 32.80(12) . . ?
N3 Mg2 Mg1 82.71(11) . . ?
C39 Mg2 Mg1 147.35(15) . . ?
N2 Mg2 Mg1 48.73(9) . . ?
N4 Mg2 Mg1 47.02(11) . . ?
C22 Mg2 Mg1 66.19(10) . . ?
C22 N3 C23 122.1(3) . . ?
C22 N3 Mg2 93.7(2) . . ?
C23 N3 Mg2 142.9(3) . . ?
C1 N1 C2 122.4(3) . . ?
C1 N1 Mg1 92.9(2) . . ?
C2 N1 Mg1 142.8(3) . . ?
C1 N2 C8 117.1(4) . . ?
C1 N2 Mg2 114.7(3) . . ?
C8 N2 Mg2 117.2(3) . . ?
C1 N2 Mg1 86.7(2) . . ?
C8 N2 Mg1 131.0(3) . . ?
Mg2 N2 Mg1 83.93(13) . . ?
C22 N4 C29 117.0(4) . . ?
C22 N4 Mg1 114.8(3) . . ?
C29 N4 Mg1 115.2(3) . . ?
C22 N4 Mg2 87.2(2) . . ?
C29 N4 Mg2 133.0(3) . . ?
Mg1 N4 Mg2 84.29(13) . . ?
N2 C8 C13 110.2(3) . . ?
N2 C8 C9 111.6(4) . . ?
C13 C8 C9 110.0(4) . . ?
N2 C8 H8 108.3 . . ?
C13 C8 H8 108.3 . . ?
C9 C8 H8 108.3 . . ?
N1 C2 C3 112.9(4) . . ?
N1 C2 C7 108.6(3) . . ?
C3 C2 C7 110.4(4) . . ?
N1 C2 H2 108.3 . . ?
C3 C2 H2 108.4 . . ?
C7 C2 H2 108.1 . . ?
N3 C23 C28 112.7(4) . . ?
N3 C23 C24 110.0(4) . . ?
C28 C23 C24 110.9(4) . . ?
N3 C23 H23 107.8 . . ?
C28 C23 H23 107.6 . . ?
C24 C23 H23 107.6 . . ?
C19 C18 Mg1 117.0(4) . . ?
C19 C18 H18A 107.5 . . ?
Mg1 C18 H18A 108.0 . . ?
C19 C18 H18B 108.4 . . ?
Mg1 C18 H18B 108.2 . . ?
H18A C18 H18B 107.3 . . ?
C2 C3 C4 110.7(4) . . ?
C2 C3 H3A 109.3 . . ?
C4 C3 H3A 109.8 . . ?
C2 C3 H3B 109.4 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 108.0 . . ?
C16 C15 C14 113.0(4) . . ?
C16 C15 H15A 108.8 . . ?
C14 C15 H15A 108.8 . . ?
C16 C15 H15B 109.4 . . ?
C14 C15 H15B 108.9 . . ?
H15A C15 H15B 107.8 . . ?
C23 C28 C27 112.1(5) . . ?
C23 C28 H28A 108.9 . . ?
C27 C28 H28A 108.8 . . ?
C23 C28 H28B 109.7 . . ?
C27 C28 H28B 109.3 . . ?
H28A C28 H28B 108.0 . . ?
C1 C14 C15 114.5(4) . . ?
C1 C14 H14A 108.9 . . ?
C15 C14 H14A 108.5 . . ?
C1 C14 H14B 108.5 . . ?
C15 C14 H14B 108.6 . . ?
H14A C14 H14B 107.6 . . ?
N3 C22 N4 113.8(3) . . ?
N3 C22 C35 124.1(3) . . ?
N4 C22 C35 122.1(3) . . ?
N3 C22 Mg2 55.5(2) . . ?
N4 C22 Mg2 60.0(2) . . ?
C35 C22 Mg2 168.3(3) . . ?
C15 C16 C17 112.8(5) . . ?
C15 C16 H16A 108.8 . . ?
C17 C16 H16A 108.6 . . ?
C15 C16 H16B 109.4 . . ?
C17 C16 H16B 109.3 . . ?
H16A C16 H16B 107.8 . . ?
N1 C1 N2 114.8(4) . . ?
N1 C1 C14 123.2(3) . . ?
N2 C1 C14 122.0(3) . . ?
N1 C1 Mg1 56.1(2) . . ?
N2 C1 Mg1 60.6(2) . . ?
C14 C1 Mg1 167.0(3) . . ?
C22 C35 C36 114.7(3) . . ?
C22 C35 H35A 108.7 . . ?
C36 C35 H35A 108.8 . . ?
C22 C35 H35B 108.5 . . ?
C36 C35 H35B 108.5 . . ?
H35A C35 H35B 107.5 . . ?
N4 C29 C34 111.9(4) . . ?
N4 C29 C30 110.3(3) . . ?
C34 C29 C30 109.3(4) . . ?
N4 C29 H29 108.5 . . ?
C34 C29 H29 108.2 . . ?
C30 C29 H29 108.6 . . ?
C8 C13 C12 113.1(4) . . ?
C8 C13 H13A 109.7 . . ?
C12 C13 H13A 109.2 . . ?
C8 C13 H13B 108.4 . . ?
C12 C13 H13B 108.6 . . ?
H13A C13 H13B 107.7 . . ?
C37 C36 C35 113.0(4) . . ?
C37 C36 H36A 108.9 . . ?
C35 C36 H36A 108.9 . . ?
C37 C36 H36B 108.9 . . ?
C35 C36 H36B 109.2 . . ?
H36A C36 H36B 107.8 . . ?
C24 C25 C26 110.3(4) . . ?
C24 C25 H25A 109.4 . . ?
C26 C25 H25A 110.0 . . ?
C24 C25 H25B 109.6 . . ?
C26 C25 H25B 109.3 . . ?
H25A C25 H25B 108.2 . . ?
C20 C21 H21A 109.0 . . ?
C20 C21 H21B 109.9 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.6 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C26 C27 C28 110.3(4) . . ?
C26 C27 H27A 109.5 . . ?
C28 C27 H27A 110.1 . . ?
C26 C27 H27B 109.7 . . ?
C28 C27 H27B 109.0 . . ?
H27A C27 H27B 108.1 . . ?
C6 C7 C2 112.7(4) . . ?
C6 C7 H7A 108.6 . . ?
C2 C7 H7A 108.5 . . ?
C6 C7 H7B 109.4 . . ?
C2 C7 H7B 109.6 . . ?
H7A C7 H7B 107.9 . . ?
C31 C32 C33 111.3(5) . . ?
C31 C32 H32A 109.5 . . ?
C33 C32 H32A 108.9 . . ?
C31 C32 H32B 109.6 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 108.0 . . ?
C18 C19 C20 115.2(5) . . ?
C18 C19 H19A 108.8 . . ?
C20 C19 H19A 108.8 . . ?
C18 C19 H19B 107.9 . . ?
C20 C19 H19B 108.4 . . ?
H19A C19 H19B 107.5 . . ?
C40 C39 Mg2 117.9(3) . . ?
C40 C39 H39A 107.2 . . ?
Mg2 C39 H39A 107.8 . . ?
C40 C39 H39B 108.5 . . ?
Mg2 C39 H39B 107.9 . . ?
H39A C39 H39B 107.1 . . ?
C10 C11 C12 112.1(5) . . ?
C10 C11 H11A 109.8 . . ?
C12 C11 H11A 109.3 . . ?
C10 C11 H11B 108.7 . . ?
C12 C11 H11B 108.9 . . ?
H11A C11 H11B 107.9 . . ?
C11 C12 C13 112.4(5) . . ?
C11 C12 H12A 109.4 . . ?
C13 C12 H12A 108.8 . . ?
C11 C12 H12B 109.1 . . ?
C13 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C10 C9 C8 111.8(4) . . ?
C10 C9 H9A 109.1 . . ?
C8 C9 H9A 109.6 . . ?
C10 C9 H9B 109.5 . . ?
C8 C9 H9B 108.9 . . ?
H9A C9 H9B 107.8 . . ?
C25 C24 C23 112.9(4) . . ?
C25 C24 H24A 109.3 . . ?
C23 C24 H24A 109.3 . . ?
C25 C24 H24B 108.8 . . ?
C23 C24 H24B 108.5 . . ?
H24A C24 H24B 107.8 . . ?
C5 C4 C3 111.2(4) . . ?
C5 C4 H4A 109.4 . . ?
C3 C4 H4A 108.9 . . ?
C5 C4 H4B 109.4 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.0 . . ?
C33 C34 C29 112.1(5) . . ?
C33 C34 H34A 109.5 . . ?
C29 C34 H34A 109.4 . . ?
C33 C34 H34B 108.9 . . ?
C29 C34 H34B 108.9 . . ?
H34A C34 H34B 108.0 . . ?
C16 C17 H17A 109.8 . . ?
C16 C17 H17B 109.4 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.2 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C32 C31 C30 113.5(5) . . ?
C32 C31 H31A 109.0 . . ?
C30 C31 H31A 108.7 . . ?
C32 C31 H31B 108.5 . . ?
C30 C31 H31B 109.2 . . ?
H31A C31 H31B 107.7 . . ?
C5 C6 C7 111.5(4) . . ?
C5 C6 H6A 109.2 . . ?
C7 C6 H6A 108.8 . . ?
C5 C6 H6B 109.7 . . ?
C7 C6 H6B 109.7 . . ?
H6A C6 H6B 108.0 . . ?
C36 C37 C38 113.9(5) . . ?
C36 C37 H37A 108.7 . . ?
C38 C37 H37A 109.0 . . ?
C36 C37 H37B 108.7 . . ?
C38 C37 H37B 108.8 . . ?
H37A C37 H37B 107.7 . . ?
C31 C30 C29 111.8(4) . . ?
C31 C30 H30A 109.4 . . ?
C29 C30 H30A 109.5 . . ?
C31 C30 H30B 109.2 . . ?
C29 C30 H30B 108.8 . . ?
H30A C30 H30B 108.1 . . ?
C11 C10 C9 111.8(4) . . ?
C11 C10 H10A 109.9 . . ?
C9 C10 H10A 109.6 . . ?
C11 C10 H10B 108.8 . . ?
C9 C10 H10B 108.7 . . ?
H10A C10 H10B 107.9 . . ?
C4 C5 C6 111.6(4) . . ?
C4 C5 H5A 109.4 . . ?
C6 C5 H5A 109.2 . . ?
C4 C5 H5B 109.3 . . ?
C6 C5 H5B 109.2 . . ?
H5A C5 H5B 108.0 . . ?
C32 C33 C34 112.0(4) . . ?
C32 C33 H33A 109.6 . . ?
C34 C33 H33A 109.6 . . ?
C32 C33 H33B 108.9 . . ?
C34 C33 H33B 108.8 . . ?
H33A C33 H33B 107.9 . . ?
C39 C40 C41 116.9(5) . . ?
C39 C40 H40A 108.9 . . ?
C41 C40 H40A 108.2 . . ?
C39 C40 H40B 107.6 . . ?
C41 C40 H40B 107.4 . . ?
H40A C40 H40B 107.3 . . ?
C37 C38 H38A 109.6 . . ?
C37 C38 H38B 109.3 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C21 C20 C19 113.8(5) . . ?
C21 C20 H20A 108.3 . . ?
C19 C20 H20A 108.7 . . ?
C21 C20 H20B 109.0 . . ?
C19 C20 H20B 109.1 . . ?
H20A C20 H20B 107.7 . . ?
C27 C26 C25 110.4(5) . . ?
C27 C26 H26A 109.6 . . ?
C25 C26 H26A 109.8 . . ?
C27 C26 H26B 109.3 . . ?
C25 C26 H26B 109.6 . . ?
H26A C26 H26B 108.0 . . ?
C42 C41 C40 114.9(5) . . ?
C42 C41 H41A 108.8 . . ?
C40 C41 H41A 108.8 . . ?
C42 C41 H41B 108.5 . . ?
C40 C41 H41B 108.0 . . ?
H41A C41 H41B 107.6 . . ?
C41 C42 H42A 109.2 . . ?
C41 C42 H42B 109.6 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.6 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        25.80
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         1.193
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.079
