# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_ld404
_database_code_depnum_ccdc_archive 'CCDC 1567107'
_audit_update_record             
;
2017-08-06 deposited with the CCDC.
2017-09-29 downloaded from the CCDC.
;
_audit_creation_date             2016-04-18
_audit_creation_method           
;
Olex2 1.2
(compiled Jan 19 2015 12:28:14 for OlexSys, GUI svn.r4998)
;
_chemical_formula_moiety         'C39 H50 F4 Mg N2 O'
_chemical_formula_sum            'C39 H50 F4 Mg N2 O'
_chemical_formula_weight         663.14

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.07537 0.05506 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Mg 0.18014 0.18147 5.42040 2.17350 1.22690 2.30730 2.82750 79.26110 0.38080
7.19370 0.858399987221
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           ?

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   12.4430(4)
_cell_length_b                   16.6363(6)
_cell_length_c                   18.2241(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.499(3)
_cell_angle_gamma                90
_cell_volume                     3740.2(2)
_cell_formula_units_Z            4

_cell_measurement_reflns_used    6350
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      72.5880
_cell_measurement_theta_min      3.6170

_exptl_absorpt_coefficient_mu    0.833
_exptl_absorpt_correction_T_min  0.77231
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.1776
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             1421.1513
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       'ω scans'

_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15184
_diffrn_reflns_theta_full        70.0000
_diffrn_reflns_theta_max         73.17
_diffrn_reflns_theta_min         3.61
_diffrn_ambient_temperature      123.15
_diffrn_measured_fraction_theta_full 0.9959
_diffrn_measured_fraction_theta_max 0.9783
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -15
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              -11
_reflns_number_gt                6085
_reflns_number_total             7339
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.4161
_refine_diff_density_min         -0.2267
_refine_diff_density_rms         0.0599
_refine_ls_d_res_high            0.8054
_refine_ls_d_res_low             12.2386
_refine_ls_goodness_of_fit_ref   1.0423
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    90
_refine_ls_number_parameters     445
_refine_ls_number_reflns         7339
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0539
_refine_ls_restrained_S_all      1.0420
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0941P)²+1.0795P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1511
_refine_ls_wR_factor_ref         0.1603
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C25-C24 = C25A-C24A = C24-C26 = C24A-C26A
 1.53 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C24) = Uanis(C24A)
Uanis(C25) = Uanis(C25A)
Uanis(C26) = Uanis(C26A)
4. Others
 Sof(C25A)=Sof(H25d)=Sof(H25e)=Sof(H25f)=Sof(C24A)=Sof(H24A)=Sof(C26A)=
 Sof(H26d)=Sof(H26e)=Sof(H26f)=1-FVAR(1)
 Sof(C24)=Sof(H24)=Sof(C25)=Sof(H25a)=Sof(H25b)=Sof(H25c)=Sof(C26)=Sof(H26a)=
 Sof(H26b)=Sof(H26c)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C27(H27), C10(H10), C7(H7), C24(H24), C24A(H24A)
5.b Secondary CH2 refined with riding coordinates:
 C39(H39a,H39b), C37(H37a,H37b), C38(H38a,H38b), C36(H36a,H36b)
5.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C33(H33), C3(H3), C5(H5), C4(H4), C22(H22), C20(H20), C21(H21)
5.d Idealised Me refined as rotating group:
 C17(H17a,H17b,H17c), C13(H13a,H13b,H13c), C29(H29a,H29b,H29c), C12(H12a,H12b,
 H12c), C9(H9a,H9b,H9c), C28(H28a,H28b,H28c), C8(H8a,H8b,H8c), C11(H11a,H11b,
 H11c), C25(H25a,H25b,H25c), C26(H26a,H26b,H26c), C25A(H25d,H25e,H25f),
 C26A(H26d,H26e,H26f)
;
_atom_sites_solution_primary     iterative

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_refinement_flags_posn
_atom_site_disorder_group
Mg1 Mg 0.47919(4) 0.31733(4) 0.18521(3) 0.03276(16) Uani 1.000000 . .
F4 F 0.36994(10) 0.34146(7) 0.01304(7) 0.0467(3) Uani 1.000000 . .
F3 F 0.36369(10) 0.25355(8) -0.10974(6) 0.0507(3) Uani 1.000000 . .
F1 F 0.58233(11) 0.14068(8) 0.14605(7) 0.0577(4) Uani 1.000000 . .
F2 F 0.58315(13) 0.05699(9) 0.02225(8) 0.0692(4) Uani 1.000000 . .
N2 N 0.33878(11) 0.37189(9) 0.20482(8) 0.0344(3) Uani 1.000000 . .
O1 O 0.52156(10) 0.24278(8) 0.27227(7) 0.0398(3) Uani 1.000000 . .
N1 N 0.56470(12) 0.42162(9) 0.18780(8) 0.0340(3) Uani 1.000000 . .
C1 C 0.67954(14) 0.42987(11) 0.21064(10) 0.0343(4) Uani 1.000000 . .
C30 C 0.47505(14) 0.24484(12) 0.08585(10) 0.0376(4) Uani 1.000000 . .
C18 C 0.25739(14) 0.32975(11) 0.23870(10) 0.0371(4) Uani 1.000000 . .
C14 C 0.51082(15) 0.48576(12) 0.15881(10) 0.0391(4) Uani 1.000000 . .
C16 C 0.31934(15) 0.44483(12) 0.17813(11) 0.0397(4) Uani 1.000000 . .
C31 C 0.52577(16) 0.17170(13) 0.08282(11) 0.0435(4) Uani 1.000000 . .
C2 C 0.75484(15) 0.40475(12) 0.16437(10) 0.0404(4) Uani 1.000000 . .
C35 C 0.42261(14) 0.26951(11) 0.01825(10) 0.0373(4) Uani 1.000000 . .
C15 C 0.39741(15) 0.49343(12) 0.15062(11) 0.0428(4) Uani 1.000000 . .
H15 H 0.36920(15) 0.53831(12) 0.12214(11) 0.0514(5) Uiso 1.000000 R .
C33 C 0.47233(17) 0.15307(13) -0.04651(11) 0.0460(5) Uani 1.000000 . .
H33 H 0.47131(17) 0.12249(13) -0.09062(11) 0.0552(5) Uiso 1.000000 R .
C19 C 0.25798(17) 0.33529(13) 0.31581(12) 0.0461(5) Uani 1.000000 . .
C3 C 0.86540(16) 0.41053(13) 0.19073(11) 0.0450(4) Uani 1.000000 . .
H3 H 0.91721(16) 0.39279(13) 0.16034(11) 0.0540(5) Uiso 1.000000 R .
C32 C 0.52695(17) 0.12675(13) 0.01962(12) 0.0472(5) Uani 1.000000 . .
C27 C 0.18576(17) 0.26741(15) 0.11368(12) 0.0511(5) Uani 1.000000 . .
H27 H 0.24790(17) 0.29929(15) 0.09936(12) 0.0613(6) Uiso 1.000000 R .
C6 C 0.71473(15) 0.45996(12) 0.28150(10) 0.0388(4) Uani 1.000000 . .
C34 C 0.41944(15) 0.22531(13) -0.04603(10) 0.0395(4) Uani 1.000000 . .
C5 C 0.82565(16) 0.46595(13) 0.30466(11) 0.0435(4) Uani 1.000000 . .
H5 H 0.85025(16) 0.48733(13) 0.35223(11) 0.0522(5) Uiso 1.000000 R .
C17 C 0.20774(18) 0.48226(16) 0.17553(16) 0.0597(6) Uani 1.000000 . .
H17a H 0.1651(6) 0.4706(11) 0.1276(5) 0.0896(9) Uiso 1.000000 GR .
H17b H 0.1710(7) 0.4598(9) 0.2153(7) 0.0896(9) Uiso 1.000000 GR .
H17c H 0.21497(19) 0.5406(2) 0.1820(12) 0.0896(9) Uiso 1.000000 GR .
C39 C 0.45748(16) 0.17219(13) 0.28596(12) 0.0460(5) Uani 1.000000 . .
H39a H 0.38594(16) 0.18828(13) 0.29935(12) 0.0552(5) Uiso 1.000000 R .
H39b H 0.44610(16) 0.13742(13) 0.24155(12) 0.0552(5) Uiso 1.000000 R .
C4 C 0.90045(16) 0.44131(14) 0.25959(12) 0.0457(5) Uani 1.000000 . .
H4 H 0.97584(16) 0.44566(14) 0.27619(12) 0.0549(5) Uiso 1.000000 R .
C10 C 0.63539(17) 0.48642(16) 0.33387(12) 0.0539(6) Uani 1.000000 . .
H10 H 0.56095(17) 0.46887(16) 0.31256(12) 0.0647(7) Uiso 1.000000 R .
C23 C 0.18338(15) 0.27936(14) 0.19620(11) 0.0443(4) Uani 1.000000 . .
C7 C 0.72171(17) 0.37001(17) 0.08797(12) 0.0549(6) Uani 1.000000 . .
H7 H 0.64090(17) 0.37285(17) 0.07733(12) 0.0659(7) Uiso 1.000000 R .
C13 C 0.57189(17) 0.55636(14) 0.13285(14) 0.0525(5) Uani 1.000000 . .
H13a H 0.6048(13) 0.5872(7) 0.17578(15) 0.0788(8) Uiso 1.000000 GR .
H13b H 0.6288(10) 0.53687(15) 0.1049(9) 0.0788(8) Uiso 1.000000 GR .
H13c H 0.5217(3) 0.5908(6) 0.1010(9) 0.0788(8) Uiso 1.000000 GR .
C22 C 0.10778(19) 0.23777(17) 0.23126(14) 0.0591(6) Uani 1.000000 . .
H22 H 0.05677(19) 0.20387(17) 0.20290(14) 0.0709(7) Uiso 1.000000 R .
C37 C 0.63830(18) 0.14791(15) 0.33693(14) 0.0545(5) Uani 1.000000 . .
H37a H 0.68791(18) 0.14445(15) 0.38394(14) 0.0654(6) Uiso 1.000000 R .
H37b H 0.66358(18) 0.11048(15) 0.30058(14) 0.0654(6) Uiso 1.000000 R .
C29 C 0.2049(2) 0.17956(18) 0.09564(17) 0.0710(8) Uani 1.000000 . .
H29a H 0.2705(11) 0.1603(5) 0.1262(10) 0.1066(11) Uiso 1.000000 GR .
H29b H 0.1426(9) 0.1474(3) 0.1059(13) 0.1066(11) Uiso 1.000000 GR .
H29c H 0.214(2) 0.1745(3) 0.0432(4) 0.1066(11) Uiso 1.000000 GR .
C38 C 0.52258(18) 0.12918(14) 0.34904(13) 0.0508(5) Uani 1.000000 . .
H38a H 0.50654(18) 0.15008(14) 0.39731(13) 0.0610(6) Uiso 1.000000 R .
H38b H 0.50848(18) 0.07061(14) 0.34674(13) 0.0610(6) Uiso 1.000000 R .
C36 C 0.63200(18) 0.23181(14) 0.30799(14) 0.0544(6) Uani 1.000000 . .
H36a H 0.68417(18) 0.23970(14) 0.27199(14) 0.0653(7) Uiso 1.000000 R .
H36b H 0.64884(18) 0.27076(14) 0.34894(14) 0.0653(7) Uiso 1.000000 R .
C12 C 0.6619(3) 0.44900(19) 0.41015(15) 0.0727(8) Uani 1.000000 . .
H12a H 0.666(2) 0.3904(2) 0.40536(18) 0.1090(12) Uiso 1.000000 GR .
H12b H 0.7317(10) 0.4696(11) 0.4338(6) 0.1090(12) Uiso 1.000000 GR .
H12c H 0.6051(10) 0.4628(12) 0.4405(5) 0.1090(12) Uiso 1.000000 GR .
C20 C 0.1802(2) 0.29227(16) 0.34797(13) 0.0553(5) Uani 1.000000 . .
H20 H 0.1790(2) 0.29592(16) 0.39988(13) 0.0664(7) Uiso 1.000000 R .
C21 C 0.1053(2) 0.24469(17) 0.30640(15) 0.0644(7) Uani 1.000000 . .
H21 H 0.0520(2) 0.21671(17) 0.32929(15) 0.0773(8) Uiso 1.000000 R .
C9 C 0.7691(2) 0.4177(2) 0.02756(14) 0.0822(10) Uani 1.000000 . .
H9a H 0.7454(18) 0.4738(4) 0.0286(10) 0.1233(15) Uiso 1.000000 GR .
H9b H 0.8484(2) 0.4154(14) 0.0365(9) 0.1233(15) Uiso 1.000000 GR .
H9c H 0.7436(18) 0.3944(10) -0.0210(2) 0.1233(15) Uiso 1.000000 GR .
C28 C 0.0824(2) 0.2983(3) 0.06793(16) 0.0850(10) Uani 1.000000 . .
H28a H 0.0197(3) 0.2693(12) 0.0822(11) 0.1274(15) Uiso 1.000000 GR .
H28b H 0.0743(12) 0.3559(4) 0.0770(12) 0.1274(15) Uiso 1.000000 GR .
H28c H 0.0868(10) 0.2894(16) 0.01524(19) 0.1274(15) Uiso 1.000000 GR .
C8 C 0.7546(2) 0.2819(2) 0.08583(17) 0.0724(8) Uani 1.000000 . .
H8a H 0.8338(2) 0.2778(2) 0.0924(14) 0.1087(12) Uiso 1.000000 GR .
H8b H 0.7258(18) 0.2527(4) 0.1257(9) 0.1087(12) Uiso 1.000000 GR .
H8c H 0.7252(18) 0.2586(4) 0.0380(6) 0.1087(12) Uiso 1.000000 GR .
C11 C 0.6350(3) 0.5781(2) 0.34241(19) 0.0859(10) Uani 1.000000 . .
H11a H 0.7042(10) 0.5957(3) 0.3696(14) 0.1289(15) Uiso 1.000000 GR .
H11b H 0.625(2) 0.6033(2) 0.29335(19) 0.1289(15) Uiso 1.000000 GR .
H11c H 0.5756(15) 0.5941(2) 0.3697(14) 0.1289(15) Uiso 1.000000 GR .
C24 C 0.3517(6) 0.3790(4) 0.3645(4) 0.0459(11) Uani 0.618(6) D 1
H24 H 0.4162(6) 0.3778(4) 0.3372(4) 0.0550(14) Uiso 0.618(6) R 1
C25 C 0.3201(5) 0.4672(3) 0.3722(3) 0.0753(11) Uani 0.618(6) D 1
H25a H 0.253(2) 0.4704(3) 0.395(2) 0.1130(17) Uiso 0.618(6) GR 1
H25b H 0.3780(18) 0.4954(7) 0.404(2) 0.1130(17) Uiso 0.618(6) GR 1
H25c H 0.309(4) 0.4924(8) 0.3231(4) 0.1130(17) Uiso 0.618(6) GR 1
C26 C 0.3857(7) 0.3415(6) 0.4402(3) 0.0646(14) Uani 0.618(6) D 1
H26a H 0.4513(19) 0.3683(16) 0.4641(9) 0.097(2) Uiso 0.618(6) GR 1
H26b H 0.3273(14) 0.348(2) 0.4710(8) 0.097(2) Uiso 0.618(6) GR 1
H26c H 0.400(3) 0.2842(8) 0.4343(4) 0.097(2) Uiso 0.618(6) GR 1
C25A C 0.2589(8) 0.4610(5) 0.3971(5) 0.0753(11) Uani 0.382(6) D 2
H25d H 0.3087(10) 0.502(2) 0.421(3) 0.1130(17) Uiso 0.382(6) GR 2
H25e H 0.207(4) 0.486(3) 0.3591(8) 0.1130(17) Uiso 0.382(6) GR 2
H25f H 0.220(4) 0.4357(8) 0.434(3) 0.1130(17) Uiso 0.382(6) GR 2
C24A C 0.3229(10) 0.3976(7) 0.3616(7) 0.0459(11) Uani 0.382(6) D 2
H24A H 0.3699(10) 0.4257(7) 0.3291(7) 0.0550(14) Uiso 0.382(6) R 2
C26A C 0.3963(12) 0.3517(11) 0.4203(7) 0.0646(14) Uani 0.382(6) D 2
H26d H 0.443(4) 0.3896(12) 0.451(2) 0.097(2) Uiso 0.382(6) GR 2
H26e H 0.3520(12) 0.321(3) 0.451(2) 0.097(2) Uiso 0.382(6) GR 2
H26f H 0.442(4) 0.314(3) 0.3963(7) 0.097(2) Uiso 0.382(6) GR 2


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 N2 2.0414(16) . ?
Mg1 O1 2.0286(14) . ?
Mg1 N1 2.0326(16) . ?
Mg1 C30 2.1705(19) . ?
F4 C35 1.362(2) . ?
F3 C34 1.357(2) . ?
F1 C31 1.370(2) . ?
F2 C32 1.353(2) . ?
N2 C18 1.436(2) . ?
N2 C16 1.318(3) . ?
O1 C39 1.459(2) . ?
O1 C36 1.453(2) . ?
N1 C1 1.442(2) . ?
N1 C14 1.332(2) . ?
C1 C2 1.404(3) . ?
C1 C6 1.401(3) . ?
C30 C31 1.375(3) . ?
C30 C35 1.379(3) . ?
C18 C19 1.407(3) . ?
C18 C23 1.402(3) . ?
C14 C15 1.405(3) . ?
C14 C13 1.508(3) . ?
C16 C15 1.406(3) . ?
C16 C17 1.517(3) . ?
C31 C32 1.375(3) . ?
C2 C3 1.400(3) . ?
C2 C7 1.514(3) . ?
C35 C34 1.379(3) . ?
C15 H15 0.9500 . ?
C33 H33 0.9500 . ?
C33 C32 1.376(3) . ?
C33 C34 1.371(3) . ?
C19 C20 1.393(3) . ?
C19 C24 1.552(8) . ?
C19 C24A 1.499(14) . ?
C3 H3 0.9500 . ?
C3 C4 1.373(3) . ?
C27 H27 1.0000 . ?
C27 C23 1.521(3) . ?
C27 C29 1.524(4) . ?
C27 C28 1.528(3) . ?
C6 C5 1.393(3) . ?
C6 C10 1.525(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.381(3) . ?
C17 H17a 0.9800 . ?
C17 H17b 0.9800 . ?
C17 H17c 0.9800 . ?
C39 H39a 0.9900 . ?
C39 H39b 0.9900 . ?
C39 C38 1.499(3) . ?
C4 H4 0.9500 . ?
C10 H10 1.0000 . ?
C10 C12 1.520(4) . ?
C10 C11 1.534(4) . ?
C23 C22 1.389(3) . ?
C7 H7 1.0000 . ?
C7 C9 1.536(4) . ?
C7 C8 1.524(4) . ?
C13 H13a 0.9800 . ?
C13 H13b 0.9800 . ?
C13 H13c 0.9800 . ?
C22 H22 0.9500 . ?
C22 C21 1.378(4) . ?
C37 H37a 0.9900 . ?
C37 H37b 0.9900 . ?
C37 C38 1.517(3) . ?
C37 C36 1.491(3) . ?
C29 H29a 0.9800 . ?
C29 H29b 0.9800 . ?
C29 H29c 0.9800 . ?
C38 H38a 0.9900 . ?
C38 H38b 0.9900 . ?
C36 H36a 0.9900 . ?
C36 H36b 0.9900 . ?
C12 H12a 0.9800 . ?
C12 H12b 0.9800 . ?
C12 H12c 0.9800 . ?
C20 H20 0.9500 . ?
C20 C21 1.373(4) . ?
C21 H21 0.9500 . ?
C9 H9a 0.9800 . ?
C9 H9b 0.9800 . ?
C9 H9c 0.9800 . ?
C28 H28a 0.9800 . ?
C28 H28b 0.9800 . ?
C28 H28c 0.9800 . ?
C8 H8a 0.9800 . ?
C8 H8b 0.9800 . ?
C8 H8c 0.9800 . ?
C11 H11a 0.9800 . ?
C11 H11b 0.9800 . ?
C11 H11c 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.530(6) . ?
C24 C26 1.522(6) . ?
C25 H25a 0.9800 . ?
C25 H25b 0.9800 . ?
C25 H25c 0.9800 . ?
C26 H26a 0.9800 . ?
C26 H26b 0.9800 . ?
C26 H26c 0.9800 . ?
C25A H25d 0.9800 . ?
C25A H25e 0.9800 . ?
C25A H25f 0.9800 . ?
C25A C24A 1.517(8) . ?
C24A H24A 1.0000 . ?
C24A C26A 1.519(9) . ?
C26A H26d 0.9800 . ?
C26A H26e 0.9800 . ?
C26A H26f 0.9800 . ?

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 N2 106.01(6) . . ?
N1 Mg1 N2 94.23(7) . . ?
N1 Mg1 O1 114.95(6) . . ?
C30 Mg1 N2 117.74(7) . . ?
C30 Mg1 O1 106.75(7) . . ?
C30 Mg1 N1 116.68(7) . . ?
C18 N2 Mg1 121.74(12) . . ?
C16 N2 Mg1 117.70(12) . . ?
C16 N2 C18 120.17(15) . . ?
C39 O1 Mg1 122.26(11) . . ?
C36 O1 Mg1 124.14(13) . . ?
C36 O1 C39 109.16(15) . . ?
C1 N1 Mg1 125.73(12) . . ?
C14 N1 Mg1 116.08(12) . . ?
C14 N1 C1 117.82(15) . . ?
C2 C1 N1 120.83(16) . . ?
C6 C1 N1 118.62(16) . . ?
C6 C1 C2 120.48(16) . . ?
C31 C30 Mg1 124.34(14) . . ?
C35 C30 Mg1 122.46(14) . . ?
C35 C30 C31 113.18(17) . . ?
C19 C18 N2 119.04(17) . . ?
C23 C18 N2 120.25(17) . . ?
C23 C18 C19 120.56(18) . . ?
C15 C14 N1 124.14(17) . . ?
C13 C14 N1 120.00(17) . . ?
C13 C14 C15 115.85(17) . . ?
C15 C16 N2 124.00(17) . . ?
C17 C16 N2 120.84(18) . . ?
C17 C16 C15 115.16(18) . . ?
C30 C31 F1 119.18(17) . . ?
C32 C31 F1 116.05(18) . . ?
C32 C31 C30 124.75(19) . . ?
C3 C2 C1 118.47(18) . . ?
C7 C2 C1 122.89(17) . . ?
C7 C2 C3 118.63(18) . . ?
C30 C35 F4 119.41(17) . . ?
C34 C35 F4 116.69(17) . . ?
C34 C35 C30 123.90(18) . . ?
C16 C15 C14 129.87(18) . . ?
H15 C15 C14 115.07(11) . . ?
H15 C15 C16 115.07(11) . . ?
C32 C33 H33 121.43(12) . . ?
C34 C33 H33 121.43(11) . . ?
C34 C33 C32 117.14(18) . . ?
C20 C19 C18 118.2(2) . . ?
H3 C3 C2 119.33(12) . . ?
C4 C3 C2 121.33(19) . . ?
C4 C3 H3 119.33(12) . . ?
C31 C32 F2 119.93(19) . . ?
C33 C32 F2 119.88(19) . . ?
C33 C32 C31 120.18(19) . . ?
C23 C27 H27 107.71(11) . . ?
C29 C27 H27 107.71(13) . . ?
C29 C27 C23 111.3(2) . . ?
C28 C27 H27 107.71(17) . . ?
C28 C27 C23 111.8(2) . . ?
C28 C27 C29 110.4(2) . . ?
C5 C6 C1 118.88(18) . . ?
C10 C6 C1 122.01(17) . . ?
C10 C6 C5 119.11(18) . . ?
C35 C34 F3 119.80(18) . . ?
C33 C34 F3 119.37(17) . . ?
C33 C34 C35 120.82(18) . . ?
H5 C5 C6 119.45(12) . . ?
C4 C5 C6 121.10(19) . . ?
C4 C5 H5 119.45(11) . . ?
H17a C17 C16 109.5 . . ?
H17b C17 C16 109.5 . . ?
H17b C17 H17a 109.5 . . ?
H17c C17 C16 109.5 . . ?
H17c C17 H17a 109.5 . . ?
H17c C17 H17b 109.5 . . ?
H39a C39 O1 110.70(10) . . ?
H39b C39 O1 110.70(11) . . ?
H39b C39 H39a 108.8 . . ?
C38 C39 O1 105.23(16) . . ?
C38 C39 H39a 110.70(12) . . ?
C38 C39 H39b 110.70(13) . . ?
C5 C4 C3 119.72(18) . . ?
H4 C4 C3 120.14(12) . . ?
H4 C4 C5 120.14(11) . . ?
H10 C10 C6 108.37(10) . . ?
C12 C10 C6 111.9(2) . . ?
C12 C10 H10 108.37(15) . . ?
C11 C10 C6 111.2(2) . . ?
C11 C10 H10 108.37(17) . . ?
C11 C10 C12 108.5(2) . . ?
C27 C23 C18 121.90(18) . . ?
C22 C23 C18 118.6(2) . . ?
C22 C23 C27 119.44(19) . . ?
H7 C7 C2 107.86(11) . . ?
C9 C7 C2 112.2(2) . . ?
C9 C7 H7 107.86(14) . . ?
C8 C7 C2 110.4(2) . . ?
C8 C7 H7 107.86(12) . . ?
C8 C7 C9 110.5(2) . . ?
H13a C13 C14 109.5 . . ?
H13b C13 C14 109.5 . . ?
H13b C13 H13a 109.5 . . ?
H13c C13 C14 109.5 . . ?
H13c C13 H13a 109.5 . . ?
H13c C13 H13b 109.5 . . ?
H22 C22 C23 119.34(14) . . ?
C21 C22 C23 121.3(2) . . ?
C21 C22 H22 119.34(14) . . ?
H37b C37 H37a 109.0 . . ?
C38 C37 H37a 111.02(13) . . ?
C38 C37 H37b 111.02(14) . . ?
C36 C37 H37a 111.02(12) . . ?
C36 C37 H37b 111.02(15) . . ?
C36 C37 C38 103.69(19) . . ?
H29a C29 C27 109.5 . . ?
H29b C29 C27 109.5 . . ?
H29b C29 H29a 109.5 . . ?
H29c C29 C27 109.5 . . ?
H29c C29 H29a 109.5 . . ?
H29c C29 H29b 109.5 . . ?
C37 C38 C39 102.63(18) . . ?
H38a C38 C39 111.24(13) . . ?
H38a C38 C37 111.24(14) . . ?
H38b C38 C39 111.24(12) . . ?
H38b C38 C37 111.24(13) . . ?
H38b C38 H38a 109.2 . . ?
C37 C36 O1 106.21(17) . . ?
H36a C36 O1 110.49(12) . . ?
H36a C36 C37 110.49(15) . . ?
H36b C36 O1 110.49(12) . . ?
H36b C36 C37 110.49(14) . . ?
H36b C36 H36a 108.7 . . ?
H12a C12 C10 109.5 . . ?
H12b C12 C10 109.5 . . ?
H12b C12 H12a 109.5 . . ?
H12c C12 C10 109.5 . . ?
H12c C12 H12a 109.5 . . ?
H12c C12 H12b 109.5 . . ?
H20 C20 C19 119.23(13) . . ?
C21 C20 C19 121.5(2) . . ?
C21 C20 H20 119.23(13) . . ?
C20 C21 C22 119.6(2) . . ?
H21 C21 C22 120.19(14) . . ?
H21 C21 C20 120.19(13) . . ?
H9a C9 C7 109.5 . . ?
H9b C9 C7 109.5 . . ?
H9b C9 H9a 109.5 . . ?
H9c C9 C7 109.5 . . ?
H9c C9 H9a 109.5 . . ?
H9c C9 H9b 109.5 . . ?
H28a C28 C27 109.5 . . ?
H28b C28 C27 109.5 . . ?
H28b C28 H28a 109.5 . . ?
H28c C28 C27 109.5 . . ?
H28c C28 H28a 109.5 . . ?
H28c C28 H28b 109.5 . . ?
H8a C8 C7 109.5 . . ?
H8b C8 C7 109.5 . . ?
H8b C8 H8a 109.5 . . ?
H8c C8 C7 109.5 . . ?
H8c C8 H8a 109.5 . . ?
H8c C8 H8b 109.5 . . ?
H11a C11 C10 109.5 . . ?
H11b C11 C10 109.5 . . ?
H11b C11 H11a 109.5 . . ?
H11c C11 C10 109.5 . . ?
H11c C11 H11a 109.5 . . ?
H11c C11 H11b 109.5 . . ?
C25 C24 H24 107.3(4) . . ?
C26 C24 H24 107.3(4) . . ?
C26 C24 C25 110.8(6) . . ?
H25a C25 C24 109.5 . . ?
H25b C25 C24 109.5 . . ?
H25b C25 H25a 109.5 . . ?
H25c C25 C24 109.5 . . ?
H25c C25 H25a 109.5 . . ?
H25c C25 H25b 109.5 . . ?
H26a C26 C24 109.5 . . ?
H26b C26 C24 109.5 . . ?
H26b C26 H26a 109.5 . . ?
H26c C26 C24 109.5 . . ?
H26c C26 H26a 109.5 . . ?
H26c C26 H26b 109.5 . . ?
H25e C25A H25d 109.5 . . ?
H25f C25A H25d 109.5 . . ?
H25f C25A H25e 109.5 . . ?
C24A C25A H25d 109.5 . . ?
C24A C25A H25e 109.5 . . ?
C24A C25A H25f 109.5 . . ?
H24A C24A C25A 107.9(7) . . ?
C26A C24A C25A 110.4(11) . . ?
C26A C24A H24A 107.9(8) . . ?
H26d C26A C24A 109.5 . . ?
H26e C26A C24A 109.5 . . ?
H26e C26A H26d 109.5 . . ?
H26f C26A C24A 109.5 . . ?
H26f C26A H26d 109.5 . . ?
H26f C26A H26e 109.5 . . ?

_olex2_submission_original_sample_id LD404
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
C24 C26 1 1.5300 0.0100 0.0076
C25 C24 1 1.5300 0.0100 0.0003
C25A C24A 1 1.5300 0.0100 0.0127
C24A C26A 1 1.5300 0.0100 0.0110
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_ld321xb
_database_code_depnum_ccdc_archive 'CCDC 1567108'
_audit_update_record             
;
2017-08-06 deposited with the CCDC.
2017-09-29 downloaded from the CCDC.
;
_audit_creation_date             2016-07-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C41 H54 Mg N2 O2'
_chemical_formula_sum            'C41 H54 Mg N2 O2'
_chemical_formula_weight         631.17
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
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'

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

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

_cell_length_a                   9.1082(8)
_cell_length_b                   11.6359(9)
_cell_length_c                   18.2169(17)
_cell_angle_alpha                72.767(7)
_cell_angle_beta                 86.724(7)
_cell_angle_gamma                84.098(7)
_cell_volume                     1833.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5926
_cell_measurement_temperature    122.8
_cell_measurement_theta_max      30.2241
_cell_measurement_theta_min      3.0258
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83485
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18520
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.000
_diffrn_reflns_theta_min         3.032
_diffrn_ambient_temperature      122.8
_diffrn_detector_area_resol_mean 16.0727
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -5.00   94.00   1.0000    9.1000
omega____ theta____ kappa____ phi______ frames
    -       21.2765   37.0000 -150.0000 99

#__ type_ start__ end____ width___ exp.time_
  2 omega   53.00   80.00   1.0000    9.1000
omega____ theta____ kappa____ phi______ frames
    -       21.2765 -131.0000  175.0000 27

#__ type_ start__ end____ width___ exp.time_
  3 omega  -45.00   47.00   1.0000    9.1000
omega____ theta____ kappa____ phi______ frames
    -       21.2765  -37.0000   30.0000 92

#__ type_ start__ end____ width___ exp.time_
  4 omega  -78.00    6.00   1.0000    9.1000
omega____ theta____ kappa____ phi______ frames
    -      -22.0578  122.0000  -57.0000 84

#__ type_ start__ end____ width___ exp.time_
  5 omega  -89.00   -9.00   1.0000    9.1000
omega____ theta____ kappa____ phi______ frames
    -      -22.0578  144.0000 -161.0000 80

#__ type_ start__ end____ width___ exp.time_
  6 omega  -92.00   -6.00   1.0000    9.1000
omega____ theta____ kappa____ phi______ frames
    -      -22.0578  -77.0000   30.0000 86
;
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, E'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0408172000
_diffrn_orient_matrix_UB_12      0.0332064000
_diffrn_orient_matrix_UB_13      0.0225389000
_diffrn_orient_matrix_UB_21      0.0209274000
_diffrn_orient_matrix_UB_22      0.0546774000
_diffrn_orient_matrix_UB_23      -0.0261581000
_diffrn_orient_matrix_UB_31      -0.0634834000
_diffrn_orient_matrix_UB_32      0.0037957000
_diffrn_orient_matrix_UB_33      -0.0217016000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6415
_reflns_number_total             9403
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.82
_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_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         9403
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0526
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0418P)²+0.7222P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1296
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C25) = Uanis(C25A)
Uanis(C26) = Uanis(C26A)
3. Others
 Sof(H24A)=Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=Sof(C26A)=Sof(H26D)=
 Sof(H26E)=Sof(H26F)=1-FVAR(1)
 Sof(H24)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C26)=Sof(H26A)=Sof(H26B)=
 Sof(H26C)=FVAR(1)
 Fixed Sof: H4A(0.5) H4B(0.5) H4C(0.5) H4D(0.5) H4E(0.5) H4F(0.5)
4.a Riding coordinates:
 C24(H24,H24A)
4.b Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C27(H27)
4.c Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B)
4.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C36(H36),
 C38(H38), C39(H39), C40(H40), C41(H41)
4.e Disordered Me refined with riding coordinates:
 C4(H4A,H4B,H4C,H4D,H4E,H4F)
4.f Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C16(H16A,H16B,
 H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,
 H28B,H28C), C29(H29A,H29B,H29C), C25A(H25D,H25E,H25F), C26A(H26D,H26E,H26F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Mg1 Mg 0.61959(5) 0.42127(5) 0.23150(3) 0.01751(13) Uani 1 1 d . . . . .
N1 N 0.58196(14) 0.31273(12) 0.34139(8) 0.0183(3) Uani 1 1 d . . . . .
N2 N 0.57465(13) 0.57896(12) 0.26157(8) 0.0184(3) Uani 1 1 d . . . . .
O1 O 0.43885(12) 0.41533(11) 0.17311(7) 0.0244(3) Uani 1 1 d . . . . .
O2 O 0.82380(12) 0.40746(10) 0.09034(7) 0.0233(3) Uani 1 1 d . . . . .
C1 C 0.48836(16) 0.35152(15) 0.38908(10) 0.0195(3) Uani 1 1 d . . . . .
C2 C 0.43111(17) 0.47354(15) 0.37445(10) 0.0211(3) Uani 1 1 d . . . . .
H2 H 0.3482 0.4872 0.4059 0.025 Uiso 1 1 calc R . . . .
C3 C 0.47852(16) 0.57792(15) 0.32030(10) 0.0202(3) Uani 1 1 d . . . . .
C4 C 0.43804(19) 0.26617(16) 0.46438(11) 0.0269(4) Uani 1 1 d . . . . .
H4A H 0.4835 0.1843 0.4691 0.040 Uiso 0.5 1 calc R . P . .
H4B H 0.3303 0.2663 0.4656 0.040 Uiso 0.5 1 calc R . P . .
H4C H 0.4677 0.2927 0.5072 0.040 Uiso 0.5 1 calc R . P . .
H4D H 0.3708 0.3112 0.4921 0.040 Uiso 0.5 1 calc R . P . .
H4E H 0.5240 0.2292 0.4957 0.040 Uiso 0.5 1 calc R . P . .
H4F H 0.3867 0.2028 0.4540 0.040 Uiso 0.5 1 calc R . P . .
C5 C 0.41639(19) 0.69713(16) 0.33310(11) 0.0267(4) Uani 1 1 d . . . . .
H5A H 0.4974 0.7398 0.3426 0.040 Uiso 1 1 calc GR . . . .
H5B H 0.3477 0.6814 0.3776 0.040 Uiso 1 1 calc GR . . . .
H5C H 0.3641 0.7470 0.2874 0.040 Uiso 1 1 calc GR . . . .
C6 C 0.65596(17) 0.19242(15) 0.36542(10) 0.0204(3) Uani 1 1 d . . . . .
C7 C 0.59275(18) 0.09340(15) 0.35556(10) 0.0234(4) Uani 1 1 d . . . . .
C8 C 0.67542(19) -0.01897(16) 0.37378(12) 0.0300(4) Uani 1 1 d . . . . .
H8 H 0.6342 -0.0867 0.3669 0.036 Uiso 1 1 calc R . . . .
C9 C 0.8163(2) -0.03279(17) 0.40161(12) 0.0352(5) Uani 1 1 d . . . . .
H9 H 0.8709 -0.1098 0.4142 0.042 Uiso 1 1 calc R . . . .
C10 C 0.87725(19) 0.06498(17) 0.41108(11) 0.0303(4) Uani 1 1 d . . . . .
H10 H 0.9742 0.0546 0.4301 0.036 Uiso 1 1 calc R . . . .
C11 C 0.79988(17) 0.17910(16) 0.39336(10) 0.0235(4) Uani 1 1 d . . . . .
C12 C 0.43992(18) 0.10241(16) 0.32366(11) 0.0264(4) Uani 1 1 d . . . . .
H12 H 0.3961 0.1879 0.3132 0.032 Uiso 1 1 calc R . . . .
C13 C 0.3366(2) 0.02039(18) 0.38105(13) 0.0366(5) Uani 1 1 d . . . . .
H13A H 0.3738 -0.0644 0.3891 0.055 Uiso 1 1 calc GR . . . .
H13B H 0.2371 0.0341 0.3605 0.055 Uiso 1 1 calc GR . . . .
H13C H 0.3330 0.0392 0.4301 0.055 Uiso 1 1 calc GR . . . .
C14 C 0.4508(2) 0.07042(19) 0.24782(12) 0.0371(5) Uani 1 1 d . . . . .
H14A H 0.5156 0.1236 0.2113 0.056 Uiso 1 1 calc GR . . . .
H14B H 0.3522 0.0809 0.2265 0.056 Uiso 1 1 calc GR . . . .
H14C H 0.4914 -0.0138 0.2570 0.056 Uiso 1 1 calc GR . . . .
C15 C 0.86933(19) 0.28475(17) 0.40572(11) 0.0297(4) Uani 1 1 d . . . . .
H15 H 0.8169 0.3607 0.3728 0.036 Uiso 1 1 calc R . . . .
C16 C 1.0328(2) 0.2859(2) 0.38236(17) 0.0557(7) Uani 1 1 d . . . . .
H16A H 1.0883 0.2159 0.4167 0.084 Uiso 1 1 calc GR . . . .
H16B H 1.0692 0.3603 0.3861 0.084 Uiso 1 1 calc GR . . . .
H16C H 1.0459 0.2824 0.3293 0.084 Uiso 1 1 calc GR . . . .
C17 C 0.8469(3) 0.2855(3) 0.48908(16) 0.0608(7) Uani 1 1 d . . . . .
H17A H 0.7410 0.2943 0.5015 0.091 Uiso 1 1 calc GR . . . .
H17B H 0.8938 0.3533 0.4964 0.091 Uiso 1 1 calc GR . . . .
H17C H 0.8916 0.2095 0.5230 0.091 Uiso 1 1 calc GR . . . .
C18 C 0.62834(17) 0.69391(15) 0.21989(10) 0.0199(3) Uani 1 1 d . . . . .
C19 C 0.76446(17) 0.72211(15) 0.24038(10) 0.0225(4) Uani 1 1 d . . . . .
C20 C 0.81102(19) 0.83629(16) 0.20362(11) 0.0279(4) Uani 1 1 d . . . . .
H20 H 0.9007 0.8573 0.2183 0.033 Uiso 1 1 calc R . . . .
C21 C 0.7300(2) 0.91934(16) 0.14656(12) 0.0293(4) Uani 1 1 d . . . . .
H21 H 0.7624 0.9972 0.1231 0.035 Uiso 1 1 calc R . . . .
C22 C 0.60133(19) 0.88824(16) 0.12384(11) 0.0268(4) Uani 1 1 d . . . . .
H22 H 0.5480 0.9441 0.0830 0.032 Uiso 1 1 calc R . . . .
C23 C 0.54799(17) 0.77617(15) 0.15978(10) 0.0221(4) Uani 1 1 d . . . . .
C24 C 0.86023(18) 0.62977(16) 0.30014(11) 0.0265(4) Uani 1 1 d . . . . .
H24 H 0.8486 0.5488 0.2940 0.032 Uiso 0.789(3) 1 d R . P A 1
H24A H 0.8027 0.5584 0.3233 0.032 Uiso 0.211(3) 1 d R . P A 2
C25 C 0.8113(3) 0.6241(2) 0.38280(15) 0.0364(6) Uani 0.789(3) 1 d . . P A 1
H25A H 0.8808 0.5680 0.4185 0.055 Uiso 0.789(3) 1 calc GR . P A 1
H25B H 0.7123 0.5960 0.3933 0.055 Uiso 0.789(3) 1 calc GR . P A 1
H25C H 0.8094 0.7048 0.3895 0.055 Uiso 0.789(3) 1 calc GR . P A 1
C26 C 1.0259(3) 0.6495(3) 0.28810(19) 0.0449(7) Uani 0.789(3) 1 d . . P A 1
H26A H 1.0838 0.5807 0.3222 0.067 Uiso 0.789(3) 1 calc GR . P A 1
H26B H 1.0434 0.7237 0.3000 0.067 Uiso 0.789(3) 1 calc GR . P A 1
H26C H 1.0558 0.6566 0.2345 0.067 Uiso 0.789(3) 1 calc GR . P A 1
C27 C 0.40755(18) 0.74571(16) 0.13136(11) 0.0262(4) Uani 1 1 d . . . . .
H27 H 0.3741 0.6720 0.1703 0.031 Uiso 1 1 calc R . . . .
C28 C 0.2819(2) 0.84626(19) 0.12166(14) 0.0422(5) Uani 1 1 d . . . . .
H28A H 0.2634 0.8662 0.1702 0.063 Uiso 1 1 calc GR . . . .
H28B H 0.1924 0.8190 0.1073 0.063 Uiso 1 1 calc GR . . . .
H28C H 0.3095 0.9181 0.0812 0.063 Uiso 1 1 calc GR . . . .
C29 C 0.4411(2) 0.7151(2) 0.05551(13) 0.0427(5) Uani 1 1 d . . . . .
H29A H 0.4712 0.7869 0.0159 0.064 Uiso 1 1 calc GR . . . .
H29B H 0.3525 0.6890 0.0394 0.064 Uiso 1 1 calc GR . . . .
H29C H 0.5211 0.6500 0.0628 0.064 Uiso 1 1 calc GR . . . .
C30 C 0.4445(2) 0.37472(18) 0.10432(11) 0.0285(4) Uani 1 1 d . . . . .
H30A H 0.5103 0.2992 0.1118 0.034 Uiso 1 1 calc R . . . .
H30B H 0.4821 0.4371 0.0594 0.034 Uiso 1 1 calc R . . . .
C31 C 0.2880(2) 0.3533(2) 0.09169(12) 0.0366(5) Uani 1 1 d . . . . .
H31A H 0.2855 0.2752 0.0807 0.044 Uiso 1 1 calc R . . . .
H31B H 0.2444 0.4188 0.0483 0.044 Uiso 1 1 calc R . . . .
C32 C 0.20507(19) 0.35223(17) 0.16741(12) 0.0304(4) Uani 1 1 d . . . . .
H32A H 0.0999 0.3823 0.1587 0.036 Uiso 1 1 calc R . . . .
H32B H 0.2113 0.2700 0.2042 0.036 Uiso 1 1 calc R . . . .
C33 C 0.28541(17) 0.43639(17) 0.19578(11) 0.0282(4) Uani 1 1 d . . . . .
H33A H 0.2475 0.5214 0.1718 0.034 Uiso 1 1 calc R . . . .
H33B H 0.2741 0.4180 0.2523 0.034 Uiso 1 1 calc R . . . .
C35 C 0.78666(17) 0.34459(16) 0.16849(10) 0.0224(4) Uani 1 1 d . . . . .
C36 C 0.85125(17) 0.22931(15) 0.18223(10) 0.0227(4) Uani 1 1 d . . . . .
H36 H 0.8451 0.1674 0.2297 0.027 Uiso 1 1 calc R . . . .
C37 C 0.93006(17) 0.21553(15) 0.11418(10) 0.0219(4) Uani 1 1 d . . . . .
C38 C 1.01617(18) 0.12295(16) 0.09345(11) 0.0279(4) Uani 1 1 d . . . . .
H38 H 1.0332 0.0454 0.1296 0.033 Uiso 1 1 calc R . . . .
C39 C 1.07653(19) 0.14580(17) 0.01933(12) 0.0289(4) Uani 1 1 d . . . . .
H39 H 1.1332 0.0827 0.0045 0.035 Uiso 1 1 calc R . . . .
C40 C 1.05519(18) 0.26024(17) -0.03377(11) 0.0272(4) Uani 1 1 d . . . . .
H40 H 1.0989 0.2741 -0.0839 0.033 Uiso 1 1 calc R . . . .
C41 C 0.97134(18) 0.35382(16) -0.01447(10) 0.0243(4) Uani 1 1 d . . . . .
H41 H 0.9569 0.4320 -0.0502 0.029 Uiso 1 1 calc R . . . .
C42 C 0.90925(17) 0.32835(15) 0.05936(10) 0.0210(3) Uani 1 1 d . . . . .
C25A C 0.8955(11) 0.6821(9) 0.3646(6) 0.0364(6) Uani 0.211(3) 1 d . . P A 2
H25D H 0.9494 0.6193 0.4047 0.055 Uiso 0.211(3) 1 calc GR . P A 2
H25E H 0.8033 0.7107 0.3866 0.055 Uiso 0.211(3) 1 calc GR . P A 2
H25F H 0.9564 0.7498 0.3435 0.055 Uiso 0.211(3) 1 calc GR . P A 2
C26A C 0.9926(10) 0.5871(10) 0.2608(7) 0.0449(7) Uani 0.211(3) 1 d . . P A 2
H26D H 0.9616 0.5499 0.2231 0.067 Uiso 0.211(3) 1 calc GR . P A 2
H26E H 1.0546 0.5273 0.2988 0.067 Uiso 0.211(3) 1 calc GR . P A 2
H26F H 1.0489 0.6557 0.2344 0.067 Uiso 0.211(3) 1 calc GR . 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
Mg1 N1 2.0573(15) . ?
Mg1 N2 2.0615(14) . ?
Mg1 O1 2.0282(12) . ?
Mg1 C35 2.1347(18) . ?
N1 C1 1.324(2) . ?
N1 C6 1.443(2) . ?
N2 C3 1.341(2) . ?
N2 C18 1.447(2) . ?
O1 C30 1.461(2) . ?
O1 C33 1.4517(19) . ?
O2 C35 1.434(2) . ?
O2 C42 1.3718(19) . ?
C1 C2 1.414(2) . ?
C1 C4 1.514(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.409(2) . ?
C3 C5 1.521(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 H4D 0.9800 . ?
C4 H4E 0.9800 . ?
C4 H4F 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.401(2) . ?
C6 C11 1.410(2) . ?
C7 C8 1.398(2) . ?
C7 C12 1.521(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.383(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.375(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.394(2) . ?
C11 C15 1.517(2) . ?
C12 H12 1.0000 . ?
C12 C13 1.540(3) . ?
C12 C14 1.529(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.525(3) . ?
C15 C17 1.523(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.412(2) . ?
C18 C23 1.406(2) . ?
C19 C20 1.396(2) . ?
C19 C24 1.524(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.380(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.381(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.398(2) . ?
C23 C27 1.519(2) . ?
C24 H24 0.9973 . ?
C24 H24A 1.0000 . ?
C24 C25 1.530(3) . ?
C24 C26 1.543(3) . ?
C24 C25A 1.537(10) . ?
C24 C26A 1.485(10) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 1.0000 . ?
C27 C28 1.528(2) . ?
C27 C29 1.533(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.513(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.532(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.501(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C35 C36 1.365(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.439(2) . ?
C37 C38 1.397(2) . ?
C37 C42 1.396(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.389(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.397(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.385(2) . ?
C41 H41 0.9500 . ?
C41 C42 1.388(2) . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?

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 N2 93.60(6) . . ?
N1 Mg1 C35 113.65(6) . . ?
N2 Mg1 C35 137.77(6) . . ?
O1 Mg1 N1 104.89(5) . . ?
O1 Mg1 N2 103.26(5) . . ?
O1 Mg1 C35 100.13(6) . . ?
C1 N1 Mg1 120.53(11) . . ?
C1 N1 C6 120.22(14) . . ?
C6 N1 Mg1 119.23(10) . . ?
C3 N2 Mg1 117.69(11) . . ?
C3 N2 C18 117.06(13) . . ?
C18 N2 Mg1 125.00(11) . . ?
C30 O1 Mg1 123.85(10) . . ?
C33 O1 Mg1 127.03(11) . . ?
C33 O1 C30 108.79(12) . . ?
C42 O2 C35 108.12(13) . . ?
N1 C1 C2 123.09(15) . . ?
N1 C1 C4 121.18(15) . . ?
C2 C1 C4 115.72(15) . . ?
C1 C2 H2 115.1 . . ?
C3 C2 C1 129.71(15) . . ?
C3 C2 H2 115.1 . . ?
N2 C3 C2 125.38(15) . . ?
N2 C3 C5 119.24(15) . . ?
C2 C3 C5 115.35(15) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
C1 C4 H4D 109.5 . . ?
C1 C4 H4E 109.5 . . ?
C1 C4 H4F 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4A C4 H4D 141.1 . . ?
H4A C4 H4E 56.3 . . ?
H4A C4 H4F 56.3 . . ?
H4B C4 H4C 109.5 . . ?
H4B C4 H4D 56.3 . . ?
H4B C4 H4E 141.1 . . ?
H4B C4 H4F 56.3 . . ?
H4C C4 H4D 56.3 . . ?
H4C C4 H4E 56.3 . . ?
H4C C4 H4F 141.1 . . ?
H4D C4 H4E 109.5 . . ?
H4D C4 H4F 109.5 . . ?
H4E C4 H4F 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 121.40(14) . . ?
C7 C6 C11 120.72(15) . . ?
C11 C6 N1 117.67(14) . . ?
C6 C7 C12 123.31(14) . . ?
C8 C7 C6 118.65(15) . . ?
C8 C7 C12 118.01(15) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 120.92(17) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 119.95(16) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.42(16) . . ?
C11 C10 H10 119.3 . . ?
C6 C11 C15 121.53(15) . . ?
C10 C11 C6 118.34(16) . . ?
C10 C11 C15 120.12(15) . . ?
C7 C12 H12 108.2 . . ?
C7 C12 C13 111.91(15) . . ?
C7 C12 C14 110.34(15) . . ?
C13 C12 H12 108.2 . . ?
C14 C12 H12 108.2 . . ?
C14 C12 C13 109.87(16) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15 107.6 . . ?
C11 C15 C16 112.92(17) . . ?
C11 C15 C17 110.39(17) . . ?
C16 C15 H15 107.6 . . ?
C17 C15 H15 107.6 . . ?
C17 C15 C16 110.39(18) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N2 118.65(15) . . ?
C23 C18 N2 121.16(14) . . ?
C23 C18 C19 120.19(15) . . ?
C18 C19 C24 121.06(15) . . ?
C20 C19 C18 118.44(16) . . ?
C20 C19 C24 120.49(15) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.62(16) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 H21 120.3 . . ?
C20 C21 C22 119.43(17) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.30(17) . . ?
C23 C22 H22 119.3 . . ?
C18 C23 C27 122.08(15) . . ?
C22 C23 C18 118.83(15) . . ?
C22 C23 C27 119.07(16) . . ?
C19 C24 H24 107.0 . . ?
C19 C24 H24A 107.7 . . ?
C19 C24 C25 113.00(16) . . ?
C19 C24 C26 112.80(17) . . ?
C19 C24 C25A 110.6(4) . . ?
C25 C24 H24 106.8 . . ?
C25 C24 C26 109.71(19) . . ?
C26 C24 H24 107.2 . . ?
C25A C24 H24A 108.2 . . ?
C26A C24 C19 108.9(5) . . ?
C26A C24 H24A 107.0 . . ?
C26A C24 C25A 114.2(6) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27 107.9 . . ?
C23 C27 C28 113.19(15) . . ?
C23 C27 C29 109.50(15) . . ?
C28 C27 H27 107.9 . . ?
C28 C27 C29 110.40(17) . . ?
C29 C27 H27 107.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O1 C30 H30A 110.4 . . ?
O1 C30 H30B 110.4 . . ?
O1 C30 C31 106.48(14) . . ?
H30A C30 H30B 108.6 . . ?
C31 C30 H30A 110.4 . . ?
C31 C30 H30B 110.4 . . ?
C30 C31 H31A 110.9 . . ?
C30 C31 H31B 110.9 . . ?
C30 C31 C32 104.51(15) . . ?
H31A C31 H31B 108.9 . . ?
C32 C31 H31A 110.9 . . ?
C32 C31 H31B 110.9 . . ?
C31 C32 H32A 111.2 . . ?
C31 C32 H32B 111.2 . . ?
H32A C32 H32B 109.1 . . ?
C33 C32 C31 102.66(15) . . ?
C33 C32 H32A 111.2 . . ?
C33 C32 H32B 111.2 . . ?
O1 C33 C32 104.85(14) . . ?
O1 C33 H33A 110.8 . . ?
O1 C33 H33B 110.8 . . ?
C32 C33 H33A 110.8 . . ?
C32 C33 H33B 110.8 . . ?
H33A C33 H33B 108.9 . . ?
O2 C35 Mg1 120.68(11) . . ?
C36 C35 Mg1 131.05(13) . . ?
C36 C35 O2 106.75(14) . . ?
C35 C36 H36 125.1 . . ?
C35 C36 C37 109.87(16) . . ?
C37 C36 H36 125.1 . . ?
C38 C37 C36 136.33(17) . . ?
C42 C37 C36 105.27(15) . . ?
C42 C37 C38 118.39(16) . . ?
C37 C38 H38 120.4 . . ?
C39 C38 C37 119.11(17) . . ?
C39 C38 H38 120.4 . . ?
C38 C39 H39 119.5 . . ?
C38 C39 C40 120.99(16) . . ?
C40 C39 H39 119.5 . . ?
C39 C40 H40 119.5 . . ?
C41 C40 C39 121.02(17) . . ?
C41 C40 H40 119.5 . . ?
C40 C41 H41 121.5 . . ?
C40 C41 C42 117.07(17) . . ?
C42 C41 H41 121.5 . . ?
O2 C42 C37 109.98(15) . . ?
O2 C42 C41 126.60(15) . . ?
C41 C42 C37 123.39(16) . . ?
C24 C25A H25D 109.5 . . ?
C24 C25A H25E 109.5 . . ?
C24 C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C24 C26A H26D 109.5 . . ?
C24 C26A H26E 109.5 . . ?
C24 C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 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
Mg1 N1 C1 C2 -12.4(2) . . . . ?
Mg1 N1 C1 C4 168.70(12) . . . . ?
Mg1 N1 C6 C7 -89.91(17) . . . . ?
Mg1 N1 C6 C11 84.89(17) . . . . ?
Mg1 N2 C3 C2 15.5(2) . . . . ?
Mg1 N2 C3 C5 -166.54(11) . . . . ?
Mg1 N2 C18 C19 -90.13(17) . . . . ?
Mg1 N2 C18 C23 89.44(17) . . . . ?
Mg1 O1 C30 C31 165.52(12) . . . . ?
Mg1 O1 C33 C32 -145.51(12) . . . . ?
Mg1 C35 C36 C37 165.51(12) . . . . ?
N1 C1 C2 C3 -14.5(3) . . . . ?
N1 C6 C7 C8 174.47(16) . . . . ?
N1 C6 C7 C12 -3.6(3) . . . . ?
N1 C6 C11 C10 -175.02(16) . . . . ?
N1 C6 C11 C15 6.2(2) . . . . ?
N2 C18 C19 C20 -175.73(15) . . . . ?
N2 C18 C19 C24 5.3(2) . . . . ?
N2 C18 C23 C22 177.01(15) . . . . ?
N2 C18 C23 C27 -4.7(2) . . . . ?
O1 C30 C31 C32 -14.3(2) . . . . ?
O2 C35 C36 C37 -0.10(18) . . . . ?
C1 N1 C6 C7 88.5(2) . . . . ?
C1 N1 C6 C11 -96.66(18) . . . . ?
C1 C2 C3 N2 12.6(3) . . . . ?
C1 C2 C3 C5 -165.52(17) . . . . ?
C3 N2 C18 C19 95.75(17) . . . . ?
C3 N2 C18 C23 -84.7(2) . . . . ?
C4 C1 C2 C3 164.42(17) . . . . ?
C6 N1 C1 C2 169.17(15) . . . . ?
C6 N1 C1 C4 -9.7(2) . . . . ?
C6 C7 C8 C9 0.5(3) . . . . ?
C6 C7 C12 C13 -120.50(19) . . . . ?
C6 C7 C12 C14 116.83(19) . . . . ?
C6 C11 C15 C16 -140.65(19) . . . . ?
C6 C11 C15 C17 95.2(2) . . . . ?
C7 C6 C11 C10 -0.2(3) . . . . ?
C7 C6 C11 C15 -178.95(17) . . . . ?
C7 C8 C9 C10 -0.5(3) . . . . ?
C8 C7 C12 C13 61.4(2) . . . . ?
C8 C7 C12 C14 -61.3(2) . . . . ?
C8 C9 C10 C11 0.2(3) . . . . ?
C9 C10 C11 C6 0.2(3) . . . . ?
C9 C10 C11 C15 178.98(18) . . . . ?
C10 C11 C15 C16 40.6(3) . . . . ?
C10 C11 C15 C17 -83.5(2) . . . . ?
C11 C6 C7 C8 -0.2(3) . . . . ?
C11 C6 C7 C12 -178.28(16) . . . . ?
C12 C7 C8 C9 178.75(18) . . . . ?
C18 N2 C3 C2 -169.99(15) . . . . ?
C18 N2 C3 C5 8.0(2) . . . . ?
C18 C19 C20 C21 -2.2(3) . . . . ?
C18 C19 C24 C25 -82.1(2) . . . . ?
C18 C19 C24 C26 152.76(19) . . . . ?
C18 C19 C24 C25A -125.2(5) . . . . ?
C18 C19 C24 C26A 108.6(5) . . . . ?
C18 C23 C27 C28 133.41(19) . . . . ?
C18 C23 C27 C29 -102.9(2) . . . . ?
C19 C18 C23 C22 -3.4(2) . . . . ?
C19 C18 C23 C27 174.91(15) . . . . ?
C19 C20 C21 C22 -1.5(3) . . . . ?
C20 C19 C24 C25 99.0(2) . . . . ?
C20 C19 C24 C26 -26.1(3) . . . . ?
C20 C19 C24 C25A 55.9(5) . . . . ?
C20 C19 C24 C26A -70.3(5) . . . . ?
C20 C21 C22 C23 2.8(3) . . . . ?
C21 C22 C23 C18 -0.4(3) . . . . ?
C21 C22 C23 C27 -178.76(16) . . . . ?
C22 C23 C27 C28 -48.3(2) . . . . ?
C22 C23 C27 C29 75.4(2) . . . . ?
C23 C18 C19 C20 4.7(2) . . . . ?
C23 C18 C19 C24 -174.23(16) . . . . ?
C24 C19 C20 C21 176.68(17) . . . . ?
C30 O1 C33 C32 28.03(19) . . . . ?
C30 C31 C32 C33 30.5(2) . . . . ?
C31 C32 C33 O1 -35.80(18) . . . . ?
C33 O1 C30 C31 -8.27(19) . . . . ?
C35 O2 C42 C37 -0.05(17) . . . . ?
C35 O2 C42 C41 -178.38(15) . . . . ?
C35 C36 C37 C38 179.13(19) . . . . ?
C35 C36 C37 C42 0.07(18) . . . . ?
C36 C37 C38 C39 -179.58(18) . . . . ?
C36 C37 C42 O2 -0.01(17) . . . . ?
C36 C37 C42 C41 178.38(15) . . . . ?
C37 C38 C39 C40 1.5(3) . . . . ?
C38 C37 C42 O2 -179.27(14) . . . . ?
C38 C37 C42 C41 -0.9(2) . . . . ?
C38 C39 C40 C41 -1.0(3) . . . . ?
C39 C40 C41 C42 -0.4(2) . . . . ?
C40 C41 C42 O2 179.51(15) . . . . ?
C40 C41 C42 C37 1.4(2) . . . . ?
C42 O2 C35 Mg1 -167.32(11) . . . . ?
C42 O2 C35 C36 0.09(17) . . . . ?
C42 C37 C38 C39 -0.6(2) . . . . ?

_olex2_submission_original_sample_id ld321xb
_olex2_submission_special_instructions 'No special instructions were received'

#===END
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
