# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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_ld361c
_database_code_depnum_ccdc_archive 'CCDC 1519749'
_audit_update_record             
;
2016-11-28 deposited with the CCDC.
2017-01-06 downloaded from the CCDC.
;
_audit_creation_date             2016-05-09
_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         'C86 H102 Mg2 N10, C7 H8'
_chemical_formula_sum            'C93 H110 Mg2 N10'
_chemical_formula_weight         1416.52
_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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.3537(5)
_cell_length_b                   14.2772(5)
_cell_length_c                   19.1707(8)
_cell_angle_alpha                90
_cell_angle_beta                 104.615(4)
_cell_angle_gamma                90
_cell_volume                     4066.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10900
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      29.2899
_cell_measurement_theta_min      3.1966
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83166
_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    1.157
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1524
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.4
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.929
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            25760
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.355
_diffrn_reflns_theta_min         3.203
_diffrn_ambient_temperature      123.1
_diffrn_detector_area_resol_mean 16.0727
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -13.00   24.00   1.0000   13.7900
omega____ theta____ kappa____ phi______ frames
    -       30.1499   77.0000   60.0000 37

#__ type_ start__ end____ width___ exp.time_
  2 omega   64.00  101.00   1.0000   13.7900
omega____ theta____ kappa____ phi______ frames
    -       30.1499   77.0000   60.0000 37

#__ type_ start__ end____ width___ exp.time_
  3 omega -123.00  -47.00   1.0000   13.7900
omega____ theta____ kappa____ phi______ frames
    -      -30.9312  179.0000   60.0000 76

#__ type_ start__ end____ width___ exp.time_
  4 omega  -66.00   52.00   1.0000   13.7900
omega____ theta____ kappa____ phi______ frames
    -      -30.9312   77.0000   90.0000 118

#__ type_ start__ end____ width___ exp.time_
  5 omega  -43.00   13.00   1.0000   13.7900
omega____ theta____ kappa____ phi______ frames
    -      -30.9312  -81.0000  -93.0000 56

#__ type_ start__ end____ width___ exp.time_
  6 omega  -13.00   55.00   1.0000   13.7900
omega____ theta____ kappa____ phi______ frames
    -       30.1499   77.0000  150.0000 68
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0313915000
_diffrn_orient_matrix_UB_12      0.0362979000
_diffrn_orient_matrix_UB_13      0.0003765000
_diffrn_orient_matrix_UB_21      0.0321802000
_diffrn_orient_matrix_UB_22      0.0232014000
_diffrn_orient_matrix_UB_23      0.0276595000
_diffrn_orient_matrix_UB_31      0.0159191000
_diffrn_orient_matrix_UB_32      0.0247985000
_diffrn_orient_matrix_UB_33      -0.0264084000
_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                7675
_reflns_number_total             10388
_reflns_odcompleteness_completeness 99.75
_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         0.276
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         10388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0453
_refine_ls_restrained_S_all      1.026
_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)+(0.0449P)²+1.5275P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1183
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C44(0.5) C45(0.5) H1S(0.5) C46(0.5) H6S(0.5) C47(0.5) H5S(0.5)
 C48(0.5) H4S(0.5) C49(0.5) H3S(0.5) C50(0.5) H7S1(0.5) H7S2(0.5) H7S3(0.5)
3.a Ternary CH refined with riding coordinates:
 C7(H30), C10(H27), C24(H42), C27(H39)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H22), C4(H23), C5(H24), C15(H16), C20(H35), C21(H36), C22(H37), C33(H8),
 C34(H7), C35(H6), C36(H5), C37(H4), C39(H14), C40(H13), C41(H12), C42(H11),
 C43(H10), C45(H1S), C46(H6S), C47(H5S), C48(H4S), C49(H3S)
3.c Idealised Me refined as rotating group:
 C8(H32A,H32B,H32C), C9(H31A,H31B,H31C), C11(H28A,H28B,H28C), C12(H29A,H29B,
 H29C), C13(H19A,H19B,H19C), C17(H18A,H18B,H18C), C25(H43A,H43B,H43C), C26(H44A,
 H44B,H44C), C28(H41A,H41B,H41C), C29(H40A,H40B,H40C), C50(H7S1,H7S2,H7S3)
;
_atom_sites_solution_hydrogens   geom
_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 0.38390(3) 0.97192(3) 0.53054(2) 0.01684(10) Uani 1 1 d . . . . .
N1 N 0.33638(7) 0.97568(8) 0.62287(6) 0.0190(2) Uani 1 1 d . . . . .
C1 C 0.38128(9) 1.03022(10) 0.68478(7) 0.0217(3) Uani 1 1 d . . . . .
C2 C 0.45138(9) 0.99147(10) 0.73889(8) 0.0250(3) Uani 1 1 d . . . . .
N3 N 0.59410(7) 0.76127(8) 0.54171(6) 0.0207(2) Uani 1 1 d . . . . .
C3 C 0.48980(10) 1.04705(12) 0.79846(9) 0.0333(3) Uani 1 1 d . . . . .
H22 H 0.5360 1.0215 0.8362 0.040 Uiso 1 1 calc R . . . .
N4 N 0.62988(7) 0.83302(8) 0.51392(6) 0.0221(2) Uani 1 1 d . . . . .
C4 C 0.46261(11) 1.13800(12) 0.80406(9) 0.0369(4) Uani 1 1 d . . . . .
H23 H 0.4897 1.1743 0.8453 0.044 Uiso 1 1 calc R . . . .
N5 N 0.57337(7) 0.90387(8) 0.51089(6) 0.0194(2) Uani 1 1 d . . . . .
C5 C 0.39581(11) 1.17618(11) 0.74946(9) 0.0333(4) Uani 1 1 d . . . . .
H24 H 0.3781 1.2394 0.7532 0.040 Uiso 1 1 calc R . . . .
C6 C 0.35374(9) 1.12376(10) 0.68894(8) 0.0253(3) Uani 1 1 d . . . . .
C7 C 0.48658(9) 0.89279(11) 0.73451(8) 0.0275(3) Uani 1 1 d . . . . .
H30 H 0.4481 0.8620 0.6906 0.033 Uiso 1 1 calc R . . . .
C8 C 0.48309(12) 0.83310(13) 0.80009(10) 0.0405(4) Uani 1 1 d . . . . .
H32A H 0.5239 0.8595 0.8434 0.061 Uiso 1 1 calc GR . . . .
H32B H 0.5016 0.7689 0.7929 0.061 Uiso 1 1 calc GR . . . .
H32C H 0.4215 0.8327 0.8060 0.061 Uiso 1 1 calc GR . . . .
C9 C 0.58331(10) 0.89602(13) 0.72660(9) 0.0361(4) Uani 1 1 d . . . . .
H31A H 0.5853 0.9330 0.6840 0.054 Uiso 1 1 calc GR . . . .
H31B H 0.6042 0.8322 0.7212 0.054 Uiso 1 1 calc GR . . . .
H31C H 0.6224 0.9249 0.7696 0.054 Uiso 1 1 calc GR . . . .
C10 C 0.27922(10) 1.16619(11) 0.63008(8) 0.0292(3) Uani 1 1 d . . . . .
H27 H 0.2794 1.1332 0.5841 0.035 Uiso 1 1 calc R . . . .
C11 C 0.29362(14) 1.27045(12) 0.61857(10) 0.0424(4) Uani 1 1 d . . . . .
H28A H 0.2839 1.3061 0.6596 0.064 Uiso 1 1 calc GR . . . .
H28B H 0.2509 1.2914 0.5743 0.064 Uiso 1 1 calc GR . . . .
H28C H 0.3552 1.2806 0.6144 0.064 Uiso 1 1 calc GR . . . .
C12 C 0.18686(11) 1.15025(14) 0.64444(11) 0.0436(4) Uani 1 1 d . . . . .
H29A H 0.1748 1.0829 0.6449 0.065 Uiso 1 1 calc GR . . . .
H29B H 0.1405 1.1803 0.6064 0.065 Uiso 1 1 calc GR . . . .
H29C H 0.1860 1.1774 0.6912 0.065 Uiso 1 1 calc GR . . . .
C13 C 0.24838(9) 0.90763(11) 0.70231(8) 0.0279(3) Uani 1 1 d . . . . .
H19A H 0.2827 0.8537 0.7263 0.042 Uiso 1 1 calc GR . . . .
H19B H 0.1839 0.8960 0.6958 0.042 Uiso 1 1 calc GR . . . .
H19C H 0.2659 0.9637 0.7320 0.042 Uiso 1 1 calc GR . . . .
C14 C 0.26786(8) 0.92232(10) 0.62941(7) 0.0208(3) Uani 1 1 d . . . . .
C15 C 0.20925(8) 0.87507(10) 0.57207(7) 0.0213(3) Uani 1 1 d . . . . .
H16 H 0.1693 0.8322 0.5858 0.026 Uiso 1 1 calc R . . . .
C16 C 0.20090(8) 0.88168(10) 0.49788(8) 0.0212(3) Uani 1 1 d . . . . .
C17 C 0.12129(10) 0.82976(12) 0.45086(9) 0.0321(3) Uani 1 1 d . . . . .
H18A H 0.0652 0.8566 0.4576 0.048 Uiso 1 1 calc GR . . . .
H18B H 0.1247 0.7634 0.4644 0.048 Uiso 1 1 calc GR . . . .
H18C H 0.1225 0.8357 0.4002 0.048 Uiso 1 1 calc GR . . . .
C18 C 0.23171(8) 0.94811(10) 0.39307(7) 0.0214(3) Uani 1 1 d . . . . .
C19 C 0.27515(9) 0.90189(10) 0.34629(8) 0.0233(3) Uani 1 1 d . . . . .
C20 C 0.25361(10) 0.92771(12) 0.27405(8) 0.0307(3) Uani 1 1 d . . . . .
H35 H 0.2821 0.8966 0.2419 0.037 Uiso 1 1 calc R . . . .
C21 C 0.19193(10) 0.99735(13) 0.24799(9) 0.0359(4) Uani 1 1 d . . . . .
H36 H 0.1793 1.0152 0.1987 0.043 Uiso 1 1 calc R . . . .
C22 C 0.14853(10) 1.04104(12) 0.29391(9) 0.0337(4) Uani 1 1 d . . . . .
H37 H 0.1059 1.0889 0.2756 0.040 Uiso 1 1 calc R . . . .
C23 C 0.16556(9) 1.01681(11) 0.36637(8) 0.0265(3) Uani 1 1 d . . . . .
C24 C 0.34024(9) 0.82209(10) 0.37257(8) 0.0261(3) Uani 1 1 d . . . . .
H42 H 0.3584 0.8251 0.4264 0.031 Uiso 1 1 calc R . . . .
C25 C 0.42534(12) 0.82801(16) 0.34652(11) 0.0524(5) Uani 1 1 d . . . . .
H43A H 0.4105 0.8189 0.2942 0.079 Uiso 1 1 calc GR . . . .
H43B H 0.4675 0.7792 0.3700 0.079 Uiso 1 1 calc GR . . . .
H43C H 0.4531 0.8897 0.3585 0.079 Uiso 1 1 calc GR . . . .
C26 C 0.29456(14) 0.72782(14) 0.35174(14) 0.0594(6) Uani 1 1 d . . . . .
H44A H 0.2413 0.7232 0.3710 0.089 Uiso 1 1 calc GR . . . .
H44B H 0.3367 0.6773 0.3718 0.089 Uiso 1 1 calc GR . . . .
H44C H 0.2763 0.7223 0.2991 0.089 Uiso 1 1 calc GR . . . .
C27 C 0.11030(9) 1.06173(12) 0.41309(9) 0.0326(3) Uani 1 1 d . . . . .
H39 H 0.1264 1.0302 0.4612 0.039 Uiso 1 1 calc R . . . .
C28 C 0.13027(12) 1.16604(13) 0.42491(11) 0.0449(4) Uani 1 1 d . . . . .
H41A H 0.1943 1.1748 0.4484 0.067 Uiso 1 1 calc GR . . . .
H41B H 0.0939 1.1919 0.4556 0.067 Uiso 1 1 calc GR . . . .
H41C H 0.1155 1.1984 0.3783 0.067 Uiso 1 1 calc GR . . . .
C29 C 0.00938(10) 1.04702(15) 0.37990(12) 0.0499(5) Uani 1 1 d . . . . .
H40A H -0.0095 1.0839 0.3356 0.075 Uiso 1 1 calc GR . . . .
H40B H -0.0245 1.0672 0.4142 0.075 Uiso 1 1 calc GR . . . .
H40C H -0.0023 0.9805 0.3687 0.075 Uiso 1 1 calc GR . . . .
C30 C 0.49918(8) 0.87995(9) 0.53642(7) 0.0193(3) Uani 1 1 d . . . . .
C31 C 0.51470(8) 0.78643(9) 0.55666(7) 0.0196(3) Uani 1 1 d . . . . .
C32 C 0.46628(9) 0.72251(9) 0.59417(8) 0.0218(3) Uani 1 1 d . . . . .
C33 C 0.51158(10) 0.66315(11) 0.64932(8) 0.0280(3) Uani 1 1 d . . . . .
H8 H 0.5755 0.6607 0.6615 0.034 Uiso 1 1 calc R . . . .
C34 C 0.46422(11) 0.60787(12) 0.68636(9) 0.0356(4) Uani 1 1 d . . . . .
H7 H 0.4958 0.5672 0.7234 0.043 Uiso 1 1 calc R . . . .
C35 C 0.37125(12) 0.61141(12) 0.66984(10) 0.0376(4) Uani 1 1 d . . . . .
H6 H 0.3389 0.5736 0.6955 0.045 Uiso 1 1 calc R . . . .
C36 C 0.32601(10) 0.67030(11) 0.61588(9) 0.0329(4) Uani 1 1 d . . . . .
H5 H 0.2622 0.6736 0.6047 0.039 Uiso 1 1 calc R . . . .
C37 C 0.37278(9) 0.72488(10) 0.57765(9) 0.0263(3) Uani 1 1 d . . . . .
H4 H 0.3406 0.7642 0.5399 0.032 Uiso 1 1 calc R . . . .
C38 C 0.63339(9) 0.66991(10) 0.54205(8) 0.0240(3) Uani 1 1 d . . . . .
C39 C 0.71864(10) 0.65339(12) 0.58433(9) 0.0323(3) Uani 1 1 d . . . . .
H14 H 0.7509 0.7010 0.6148 0.039 Uiso 1 1 calc R . . . .
C40 C 0.75663(12) 0.56536(14) 0.58143(10) 0.0435(4) Uani 1 1 d . . . . .
H13 H 0.8156 0.5527 0.6100 0.052 Uiso 1 1 calc R . . . .
C41 C 0.70940(13) 0.49655(12) 0.53749(11) 0.0451(5) Uani 1 1 d . . . . .
H12 H 0.7360 0.4368 0.5357 0.054 Uiso 1 1 calc R . . . .
C42 C 0.62388(12) 0.51389(12) 0.49616(11) 0.0405(4) Uani 1 1 d . . . . .
H11 H 0.5911 0.4659 0.4664 0.049 Uiso 1 1 calc R . . . .
C43 C 0.58536(10) 0.60145(11) 0.49785(9) 0.0314(3) Uani 1 1 d . . . . .
H10 H 0.5266 0.6141 0.4689 0.038 Uiso 1 1 calc R . . . .
C44 C 0.4411(3) 0.9932(3) 0.9603(2) 0.0353(8) Uani 0.5 1 d . . P A -1
C45 C 0.4944(4) 0.9169(4) 0.9858(3) 0.0387(11) Uani 0.5 1 d . . P A -1
H1S H 0.4726 0.8557 0.9719 0.046 Uiso 0.5 1 calc R . P A -1
C46 C 0.5789(4) 0.9283(4) 1.0312(3) 0.0538(12) Uani 0.5 1 d . . P A -1
H6S H 0.6153 0.8750 1.0478 0.065 Uiso 0.5 1 calc R . P A -1
C47 C 0.6107(4) 1.0157(4) 1.0522(3) 0.0562(13) Uani 0.5 1 d . . P A -1
H5S H 0.6689 1.0233 1.0837 0.067 Uiso 0.5 1 calc R . P A -1
C48 C 0.5587(4) 1.0924(4) 1.0279(3) 0.0559(14) Uani 0.5 1 d . . P A -1
H4S H 0.5810 1.1533 1.0424 0.067 Uiso 0.5 1 calc R . P A -1
C49 C 0.4741(5) 1.0817(4) 0.9824(3) 0.0420(12) Uani 0.5 1 d . . P A -1
H3S H 0.4381 1.1353 0.9660 0.050 Uiso 0.5 1 calc R . P A -1
C50 C 0.3506(3) 0.9821(3) 0.9089(3) 0.0492(10) Uani 0.5 1 d . . P A -1
H7S1 H 0.3447 0.9184 0.8891 0.074 Uiso 0.5 1 calc GR . P A -1
H7S2 H 0.3442 1.0274 0.8695 0.074 Uiso 0.5 1 calc GR . P A -1
H7S3 H 0.3036 0.9931 0.9343 0.074 Uiso 0.5 1 calc GR . P A -1
N2 N 0.25814(7) 0.92831(8) 0.46892(6) 0.0196(2) Uani 1 1 d . . . . .


_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 2.0785(11) . ?
Mg1 N5 2.1139(12) 3_676 ?
Mg1 C30 2.1838(13) . ?
Mg1 N2 2.0882(11) . ?
N1 C1 1.4412(17) . ?
N1 C14 1.3303(16) . ?
C1 C2 1.406(2) . ?
C1 C6 1.409(2) . ?
C2 C3 1.394(2) . ?
C2 C7 1.519(2) . ?
N3 N4 1.3351(15) . ?
N3 C31 1.3689(15) . ?
N3 C38 1.4364(17) . ?
C3 H22 0.9500 . ?
C3 C4 1.376(2) . ?
N4 N5 1.3245(15) . ?
C4 H23 0.9500 . ?
C4 C5 1.379(2) . ?
N5 Mg1 2.1139(12) 3_676 ?
N5 C30 1.3911(15) . ?
C5 H24 0.9500 . ?
C5 C6 1.395(2) . ?
C6 C10 1.516(2) . ?
C7 H30 1.0000 . ?
C7 C8 1.531(2) . ?
C7 C9 1.531(2) . ?
C8 H32A 0.9800 . ?
C8 H32B 0.9800 . ?
C8 H32C 0.9800 . ?
C9 H31A 0.9800 . ?
C9 H31B 0.9800 . ?
C9 H31C 0.9800 . ?
C10 H27 1.0000 . ?
C10 C11 1.529(2) . ?
C10 C12 1.528(2) . ?
C11 H28A 0.9800 . ?
C11 H28B 0.9800 . ?
C11 H28C 0.9800 . ?
C12 H29A 0.9800 . ?
C12 H29B 0.9800 . ?
C12 H29C 0.9800 . ?
C13 H19A 0.9800 . ?
C13 H19B 0.9800 . ?
C13 H19C 0.9800 . ?
C13 C14 1.5157(19) . ?
C14 C15 1.4051(19) . ?
C15 H16 0.9500 . ?
C15 C16 1.3986(19) . ?
C16 C17 1.5166(19) . ?
C16 N2 1.3305(16) . ?
C17 H18A 0.9800 . ?
C17 H18B 0.9800 . ?
C17 H18C 0.9800 . ?
C18 C19 1.4093(19) . ?
C18 C23 1.4118(19) . ?
C18 N2 1.4356(17) . ?
C19 C20 1.390(2) . ?
C19 C24 1.515(2) . ?
C20 H35 0.9500 . ?
C20 C21 1.377(2) . ?
C21 H36 0.9500 . ?
C21 C22 1.380(2) . ?
C22 H37 0.9500 . ?
C22 C23 1.391(2) . ?
C23 C27 1.522(2) . ?
C24 H42 1.0000 . ?
C24 C25 1.514(2) . ?
C24 C26 1.524(2) . ?
C25 H43A 0.9800 . ?
C25 H43B 0.9800 . ?
C25 H43C 0.9800 . ?
C26 H44A 0.9800 . ?
C26 H44B 0.9800 . ?
C26 H44C 0.9800 . ?
C27 H39 1.0000 . ?
C27 C28 1.526(2) . ?
C27 C29 1.534(2) . ?
C28 H41A 0.9800 . ?
C28 H41B 0.9800 . ?
C28 H41C 0.9800 . ?
C29 H40A 0.9800 . ?
C29 H40B 0.9800 . ?
C29 H40C 0.9800 . ?
C30 C31 1.3941(19) . ?
C31 C32 1.4739(18) . ?
C32 C33 1.396(2) . ?
C32 C37 1.3902(19) . ?
C33 H8 0.9500 . ?
C33 C34 1.384(2) . ?
C34 H7 0.9500 . ?
C34 C35 1.383(2) . ?
C35 H6 0.9500 . ?
C35 C36 1.377(2) . ?
C36 H5 0.9500 . ?
C36 C37 1.388(2) . ?
C37 H4 0.9500 . ?
C38 C39 1.375(2) . ?
C38 C43 1.379(2) . ?
C39 H14 0.9500 . ?
C39 C40 1.393(2) . ?
C40 H13 0.9500 . ?
C40 C41 1.376(3) . ?
C41 H12 0.9500 . ?
C41 C42 1.374(3) . ?
C42 H11 0.9500 . ?
C42 C43 1.387(2) . ?
C43 H10 0.9500 . ?
C44 C45 1.375(6) . ?
C44 C49 1.387(7) . ?
C44 C50 1.496(6) . ?
C45 H1S 0.9500 . ?
C45 C46 1.378(7) . ?
C46 H6S 0.9500 . ?
C46 C47 1.364(8) . ?
C47 H5S 0.9500 . ?
C47 C48 1.365(8) . ?
C48 H4S 0.9500 . ?
C48 C49 1.379(7) . ?
C49 H3S 0.9500 . ?
C50 H7S1 0.9800 . ?
C50 H7S2 0.9800 . ?
C50 H7S3 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 N5 120.47(5) . 3_676 ?
N1 Mg1 C30 115.19(5) . . ?
N1 Mg1 N2 90.93(4) . . ?
N5 Mg1 C30 101.51(5) 3_676 . ?
N2 Mg1 N5 111.59(5) . 3_676 ?
N2 Mg1 C30 118.14(5) . . ?
C1 N1 Mg1 121.17(8) . . ?
C14 N1 Mg1 121.43(9) . . ?
C14 N1 C1 117.20(11) . . ?
C2 C1 N1 120.87(12) . . ?
C2 C1 C6 121.05(13) . . ?
C6 C1 N1 118.08(12) . . ?
C1 C2 C7 122.75(13) . . ?
C3 C2 C1 117.88(14) . . ?
C3 C2 C7 119.37(13) . . ?
N4 N3 C31 111.11(11) . . ?
N4 N3 C38 118.94(10) . . ?
C31 N3 C38 129.24(11) . . ?
C2 C3 H22 119.1 . . ?
C4 C3 C2 121.81(15) . . ?
C4 C3 H22 119.1 . . ?
N5 N4 N3 105.81(10) . . ?
C3 C4 H23 120.1 . . ?
C3 C4 C5 119.72(15) . . ?
C5 C4 H23 120.1 . . ?
N4 N5 Mg1 113.28(8) . 3_676 ?
N4 N5 C30 112.49(11) . . ?
C30 N5 Mg1 134.22(9) . 3_676 ?
C4 C5 H24 119.4 . . ?
C4 C5 C6 121.25(15) . . ?
C6 C5 H24 119.4 . . ?
C1 C6 C10 121.16(13) . . ?
C5 C6 C1 118.23(14) . . ?
C5 C6 C10 120.60(14) . . ?
C2 C7 H30 108.1 . . ?
C2 C7 C8 112.60(13) . . ?
C2 C7 C9 110.18(12) . . ?
C8 C7 H30 108.1 . . ?
C8 C7 C9 109.51(13) . . ?
C9 C7 H30 108.1 . . ?
C7 C8 H32A 109.5 . . ?
C7 C8 H32B 109.5 . . ?
C7 C8 H32C 109.5 . . ?
H32A C8 H32B 109.5 . . ?
H32A C8 H32C 109.5 . . ?
H32B C8 H32C 109.5 . . ?
C7 C9 H31A 109.5 . . ?
C7 C9 H31B 109.5 . . ?
C7 C9 H31C 109.5 . . ?
H31A C9 H31B 109.5 . . ?
H31A C9 H31C 109.5 . . ?
H31B C9 H31C 109.5 . . ?
C6 C10 H27 107.4 . . ?
C6 C10 C11 112.76(14) . . ?
C6 C10 C12 111.52(13) . . ?
C11 C10 H27 107.4 . . ?
C12 C10 H27 107.4 . . ?
C12 C10 C11 110.22(13) . . ?
C10 C11 H28A 109.5 . . ?
C10 C11 H28B 109.5 . . ?
C10 C11 H28C 109.5 . . ?
H28A C11 H28B 109.5 . . ?
H28A C11 H28C 109.5 . . ?
H28B C11 H28C 109.5 . . ?
C10 C12 H29A 109.5 . . ?
C10 C12 H29B 109.5 . . ?
C10 C12 H29C 109.5 . . ?
H29A C12 H29B 109.5 . . ?
H29A C12 H29C 109.5 . . ?
H29B C12 H29C 109.5 . . ?
H19A C13 H19B 109.5 . . ?
H19A C13 H19C 109.5 . . ?
H19B C13 H19C 109.5 . . ?
C14 C13 H19A 109.5 . . ?
C14 C13 H19B 109.5 . . ?
C14 C13 H19C 109.5 . . ?
N1 C14 C13 120.72(12) . . ?
N1 C14 C15 124.53(12) . . ?
C15 C14 C13 114.74(11) . . ?
C14 C15 H16 115.1 . . ?
C16 C15 C14 129.75(12) . . ?
C16 C15 H16 115.1 . . ?
C15 C16 C17 115.13(12) . . ?
N2 C16 C15 123.88(12) . . ?
N2 C16 C17 120.98(12) . . ?
C16 C17 H18A 109.5 . . ?
C16 C17 H18B 109.5 . . ?
C16 C17 H18C 109.5 . . ?
H18A C17 H18B 109.5 . . ?
H18A C17 H18C 109.5 . . ?
H18B C17 H18C 109.5 . . ?
C19 C18 C23 120.48(13) . . ?
C19 C18 N2 119.61(12) . . ?
C23 C18 N2 119.84(12) . . ?
C18 C19 C24 121.25(12) . . ?
C20 C19 C18 118.55(13) . . ?
C20 C19 C24 120.12(13) . . ?
C19 C20 H35 119.3 . . ?
C21 C20 C19 121.46(15) . . ?
C21 C20 H35 119.3 . . ?
C20 C21 H36 120.2 . . ?
C20 C21 C22 119.57(15) . . ?
C22 C21 H36 120.2 . . ?
C21 C22 H37 119.2 . . ?
C21 C22 C23 121.69(15) . . ?
C23 C22 H37 119.2 . . ?
C18 C23 C27 122.43(13) . . ?
C22 C23 C18 118.15(14) . . ?
C22 C23 C27 119.38(13) . . ?
C19 C24 H42 107.4 . . ?
C19 C24 C26 110.84(13) . . ?
C25 C24 C19 113.57(13) . . ?
C25 C24 H42 107.4 . . ?
C25 C24 C26 109.96(15) . . ?
C26 C24 H42 107.4 . . ?
C24 C25 H43A 109.5 . . ?
C24 C25 H43B 109.5 . . ?
C24 C25 H43C 109.5 . . ?
H43A C25 H43B 109.5 . . ?
H43A C25 H43C 109.5 . . ?
H43B C25 H43C 109.5 . . ?
C24 C26 H44A 109.5 . . ?
C24 C26 H44B 109.5 . . ?
C24 C26 H44C 109.5 . . ?
H44A C26 H44B 109.5 . . ?
H44A C26 H44C 109.5 . . ?
H44B C26 H44C 109.5 . . ?
C23 C27 H39 108.0 . . ?
C23 C27 C28 112.19(14) . . ?
C23 C27 C29 110.67(14) . . ?
C28 C27 H39 108.0 . . ?
C28 C27 C29 109.84(14) . . ?
C29 C27 H39 108.0 . . ?
C27 C28 H41A 109.5 . . ?
C27 C28 H41B 109.5 . . ?
C27 C28 H41C 109.5 . . ?
H41A C28 H41B 109.5 . . ?
H41A C28 H41C 109.5 . . ?
H41B C28 H41C 109.5 . . ?
C27 C29 H40A 109.5 . . ?
C27 C29 H40B 109.5 . . ?
C27 C29 H40C 109.5 . . ?
H40A C29 H40B 109.5 . . ?
H40A C29 H40C 109.5 . . ?
H40B C29 H40C 109.5 . . ?
N5 C30 Mg1 123.99(9) . . ?
N5 C30 C31 103.62(11) . . ?
C31 C30 Mg1 132.04(9) . . ?
N3 C31 C30 106.96(11) . . ?
N3 C31 C32 121.68(12) . . ?
C30 C31 C32 131.07(11) . . ?
C33 C32 C31 121.94(12) . . ?
C37 C32 C31 119.52(13) . . ?
C37 C32 C33 118.42(12) . . ?
C32 C33 H8 119.7 . . ?
C34 C33 C32 120.58(14) . . ?
C34 C33 H8 119.7 . . ?
C33 C34 H7 119.8 . . ?
C35 C34 C33 120.48(15) . . ?
C35 C34 H7 119.8 . . ?
C34 C35 H6 120.3 . . ?
C36 C35 C34 119.35(14) . . ?
C36 C35 H6 120.3 . . ?
C35 C36 H5 119.7 . . ?
C35 C36 C37 120.62(14) . . ?
C37 C36 H5 119.7 . . ?
C32 C37 H4 119.7 . . ?
C36 C37 C32 120.54(14) . . ?
C36 C37 H4 119.7 . . ?
C39 C38 N3 119.65(14) . . ?
C39 C38 C43 121.50(14) . . ?
C43 C38 N3 118.82(13) . . ?
C38 C39 H14 120.7 . . ?
C38 C39 C40 118.52(17) . . ?
C40 C39 H14 120.7 . . ?
C39 C40 H13 119.8 . . ?
C41 C40 C39 120.49(16) . . ?
C41 C40 H13 119.8 . . ?
C40 C41 H12 119.9 . . ?
C42 C41 C40 120.26(15) . . ?
C42 C41 H12 119.9 . . ?
C41 C42 H11 120.0 . . ?
C41 C42 C43 119.99(18) . . ?
C43 C42 H11 120.0 . . ?
C38 C43 C42 119.22(16) . . ?
C38 C43 H10 120.4 . . ?
C42 C43 H10 120.4 . . ?
C45 C44 C49 118.3(4) . . ?
C45 C44 C50 121.3(5) . . ?
C49 C44 C50 120.4(5) . . ?
C44 C45 H1S 119.6 . . ?
C44 C45 C46 120.8(5) . . ?
C46 C45 H1S 119.6 . . ?
C45 C46 H6S 119.9 . . ?
C47 C46 C45 120.3(6) . . ?
C47 C46 H6S 119.9 . . ?
C46 C47 H5S 120.1 . . ?
C46 C47 C48 119.9(5) . . ?
C48 C47 H5S 120.1 . . ?
C47 C48 H4S 119.9 . . ?
C47 C48 C49 120.2(5) . . ?
C49 C48 H4S 119.9 . . ?
C44 C49 H3S 119.7 . . ?
C48 C49 C44 120.5(6) . . ?
C48 C49 H3S 119.7 . . ?
C44 C50 H7S1 109.5 . . ?
C44 C50 H7S2 109.5 . . ?
C44 C50 H7S3 109.5 . . ?
H7S1 C50 H7S2 109.5 . . ?
H7S1 C50 H7S3 109.5 . . ?
H7S2 C50 H7S3 109.5 . . ?
C16 N2 Mg1 121.80(9) . . ?
C16 N2 C18 118.26(11) . . ?
C18 N2 Mg1 119.93(8) . . ?

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 -88.81(14) . . . . ?
Mg1 N1 C1 C6 90.30(12) . . . . ?
Mg1 N1 C14 C13 165.01(10) . . . . ?
Mg1 N1 C14 C15 -14.33(18) . . . . ?
Mg1 N5 C30 Mg1 7.18(18) 3_676 . . . ?
Mg1 N5 C30 C31 -178.83(10) 3_676 . . . ?
Mg1 C30 C31 N3 172.73(10) . . . . ?
Mg1 C30 C31 C32 -13.5(2) . . . . ?
N1 C1 C2 C3 -177.87(12) . . . . ?
N1 C1 C2 C7 2.52(19) . . . . ?
N1 C1 C6 C5 178.75(12) . . . . ?
N1 C1 C6 C10 -0.12(18) . . . . ?
N1 C14 C15 C16 -9.2(2) . . . . ?
C1 N1 C14 C13 -9.81(18) . . . . ?
C1 N1 C14 C15 170.86(12) . . . . ?
C1 C2 C3 C4 -1.8(2) . . . . ?
C1 C2 C7 C8 -124.34(15) . . . . ?
C1 C2 C7 C9 113.08(15) . . . . ?
C1 C6 C10 C11 -146.48(13) . . . . ?
C1 C6 C10 C12 88.89(16) . . . . ?
C2 C1 C6 C5 -2.14(19) . . . . ?
C2 C1 C6 C10 178.99(12) . . . . ?
C2 C3 C4 C5 -0.3(2) . . . . ?
N3 N4 N5 Mg1 179.26(8) . . . 3_676 ?
N3 N4 N5 C30 -0.20(15) . . . . ?
N3 C31 C32 C33 36.8(2) . . . . ?
N3 C31 C32 C37 -147.27(14) . . . . ?
N3 C38 C39 C40 -177.39(13) . . . . ?
N3 C38 C43 C42 178.03(13) . . . . ?
C3 C2 C7 C8 56.05(18) . . . . ?
C3 C2 C7 C9 -66.52(18) . . . . ?
C3 C4 C5 C6 1.2(2) . . . . ?
N4 N3 C31 C30 0.48(15) . . . . ?
N4 N3 C31 C32 -174.03(12) . . . . ?
N4 N3 C38 C39 66.87(18) . . . . ?
N4 N3 C38 C43 -111.06(14) . . . . ?
N4 N5 C30 Mg1 -173.51(9) . . . . ?
N4 N5 C30 C31 0.48(15) . . . . ?
C4 C5 C6 C1 0.0(2) . . . . ?
C4 C5 C6 C10 178.83(14) . . . . ?
N5 C30 C31 N3 -0.55(14) . . . . ?
N5 C30 C31 C32 173.24(14) . . . . ?
C5 C6 C10 C11 34.67(18) . . . . ?
C5 C6 C10 C12 -89.96(17) . . . . ?
C6 C1 C2 C3 3.1(2) . . . . ?
C6 C1 C2 C7 -176.56(12) . . . . ?
C7 C2 C3 C4 177.78(14) . . . . ?
C13 C14 C15 C16 171.48(14) . . . . ?
C14 N1 C1 C2 86.02(15) . . . . ?
C14 N1 C1 C6 -94.87(15) . . . . ?
C14 C15 C16 C17 -171.93(14) . . . . ?
C14 C15 C16 N2 9.0(2) . . . . ?
C15 C16 N2 Mg1 14.43(18) . . . . ?
C15 C16 N2 C18 -165.90(13) . . . . ?
C17 C16 N2 Mg1 -164.54(10) . . . . ?
C17 C16 N2 C18 15.13(19) . . . . ?
C18 C19 C20 C21 0.6(2) . . . . ?
C18 C19 C24 C25 -135.88(15) . . . . ?
C18 C19 C24 C26 99.76(17) . . . . ?
C18 C23 C27 C28 114.37(16) . . . . ?
C18 C23 C27 C29 -122.56(16) . . . . ?
C19 C18 C23 C22 -3.6(2) . . . . ?
C19 C18 C23 C27 173.85(13) . . . . ?
C19 C18 N2 Mg1 69.36(15) . . . . ?
C19 C18 N2 C16 -110.31(14) . . . . ?
C19 C20 C21 C22 -1.8(2) . . . . ?
C20 C19 C24 C25 47.5(2) . . . . ?
C20 C19 C24 C26 -76.88(18) . . . . ?
C20 C21 C22 C23 0.2(2) . . . . ?
C21 C22 C23 C18 2.5(2) . . . . ?
C21 C22 C23 C27 -175.08(14) . . . . ?
C22 C23 C27 C28 -68.20(18) . . . . ?
C22 C23 C27 C29 54.9(2) . . . . ?
C23 C18 C19 C20 2.1(2) . . . . ?
C23 C18 C19 C24 -174.55(12) . . . . ?
C23 C18 N2 Mg1 -107.62(12) . . . . ?
C23 C18 N2 C16 72.71(17) . . . . ?
C24 C19 C20 C21 177.31(14) . . . . ?
C30 C31 C32 C33 -136.25(16) . . . . ?
C30 C31 C32 C37 39.7(2) . . . . ?
C31 N3 N4 N5 -0.18(15) . . . . ?
C31 N3 C38 C39 -123.78(16) . . . . ?
C31 N3 C38 C43 58.3(2) . . . . ?
C31 C32 C33 C34 176.22(14) . . . . ?
C31 C32 C37 C36 -175.28(14) . . . . ?
C32 C33 C34 C35 -0.8(2) . . . . ?
C33 C32 C37 C36 0.8(2) . . . . ?
C33 C34 C35 C36 0.2(3) . . . . ?
C34 C35 C36 C37 0.8(3) . . . . ?
C35 C36 C37 C32 -1.4(2) . . . . ?
C37 C32 C33 C34 0.2(2) . . . . ?
C38 N3 N4 N5 170.99(12) . . . . ?
C38 N3 C31 C30 -169.53(13) . . . . ?
C38 N3 C31 C32 16.0(2) . . . . ?
C38 C39 C40 C41 -0.4(2) . . . . ?
C39 C38 C43 C42 0.1(2) . . . . ?
C39 C40 C41 C42 -0.3(3) . . . . ?
C40 C41 C42 C43 0.9(3) . . . . ?
C41 C42 C43 C38 -0.9(2) . . . . ?
C43 C38 C39 C40 0.5(2) . . . . ?
C44 C45 C46 C47 0.8(7) . . . . ?
C45 C44 C49 C48 0.9(7) . . . . ?
C45 C46 C47 C48 -0.4(7) . . . . ?
C46 C47 C48 C49 0.3(7) . . . . ?
C47 C48 C49 C44 -0.6(7) . . . . ?
C49 C44 C45 C46 -1.1(7) . . . . ?
C50 C44 C45 C46 177.7(4) . . . . ?
C50 C44 C49 C48 -177.8(4) . . . . ?
N2 C18 C19 C20 -174.83(12) . . . . ?
N2 C18 C19 C24 8.49(19) . . . . ?
N2 C18 C23 C22 173.35(12) . . . . ?
N2 C18 C23 C27 -9.2(2) . . . . ?

_olex2_submission_original_sample_id LD361
_olex2_submission_special_instructions 'No special instructions were received'
_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_ahg37g
_database_code_depnum_ccdc_archive 'CCDC 1519750'
_audit_update_record             
;
2016-11-28 deposited with the CCDC.
2017-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H45 Mg N5'
_chemical_formula_sum            'C32 H45 Mg N5'
_chemical_formula_weight         524.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

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

_cell_length_a                   11.5906(4)
_cell_length_b                   15.2013(6)
_cell_length_c                   17.8446(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.976(4)
_cell_angle_gamma                90.00
_cell_volume                     3105.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9788
_cell_measurement_theta_min      5.7170
_cell_measurement_theta_max      72.9310

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1136
_exptl_absorpt_coefficient_mu    0.693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.36911
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54180
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Gemini, S'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21057
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.84
_diffrn_reflns_theta_max         73.12
_reflns_number_total             6086
_reflns_number_gt                5378
_reflns_threshold_expression     I>2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;

_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0583P)²+1.1340P] 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         6086
_refine_ls_number_parameters     354
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_ref         0.1150
_refine_ls_wR_factor_gt          0.1099
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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
C30 C 0.74999(14) 0.09947(11) 0.32194(9) 0.0374(4) Uani 1 1 d . . .
H30A H 0.8158 0.1405 0.3246 0.056 Uiso 1 1 calc R . .
H30B H 0.6811 0.1309 0.3337 0.056 Uiso 1 1 calc R . .
H30C H 0.7329 0.0746 0.2707 0.056 Uiso 1 1 calc R . .
N6 N 0.85962(10) -0.05617(8) 0.46588(6) 0.0254(2) Uani 1 1 d . . .
C31 C 0.87605(11) 0.02082(9) 0.42915(7) 0.0237(3) Uani 1 1 d . . .
N4 N 0.77991(10) 0.02909(8) 0.37644(7) 0.0277(3) Uani 1 1 d . . .
N5 N 0.70148(11) -0.03894(9) 0.37650(7) 0.0360(3) Uani 1 1 d . . .
C32 C 0.75487(13) -0.08776(10) 0.43129(8) 0.0335(3) Uani 1 1 d . . .
H32 H 0.7230 -0.1415 0.4460 0.040 Uiso 1 1 calc R . .
C1 C 0.94491(11) -0.18062(8) 0.70955(7) 0.0218(3) Uani 1 1 d . . .
C2 C 0.91405(13) -0.18161(9) 0.78920(8) 0.0285(3) Uani 1 1 d . . .
H2A H 0.9574 -0.1351 0.8195 0.043 Uiso 1 1 calc R . .
H2B H 0.9348 -0.2388 0.8128 0.043 Uiso 1 1 calc R . .
H2C H 0.8300 -0.1716 0.7867 0.043 Uiso 1 1 calc R . .
C3 C 1.01227(11) -0.25294(9) 0.69187(7) 0.0230(3) Uani 1 1 d . . .
H3 H 1.0502 -0.2853 0.7342 0.028 Uiso 1 1 calc R . .
C4 C 1.03125(11) -0.28386(8) 0.62061(8) 0.0228(3) Uani 1 1 d . . .
C5 C 1.09130(14) -0.37293(9) 0.62104(9) 0.0322(3) Uani 1 1 d . . .
H5A H 1.0475 -0.4108 0.5822 0.048 Uiso 1 1 calc R . .
H5B H 1.0941 -0.4003 0.6710 0.048 Uiso 1 1 calc R . .
H5C H 1.1710 -0.3650 0.6102 0.048 Uiso 1 1 calc R . .
C6 C 1.00329(12) -0.28757(8) 0.48619(7) 0.0241(3) Uani 1 1 d . . .
C7 C 1.10428(12) -0.28706(9) 0.45133(8) 0.0288(3) Uani 1 1 d . . .
C8 C 1.10217(15) -0.33359(11) 0.38360(9) 0.0381(4) Uani 1 1 d . . .
H8 H 1.1695 -0.3335 0.3593 0.046 Uiso 1 1 calc R . .
C9 C 1.00447(16) -0.37957(12) 0.35123(9) 0.0421(4) Uani 1 1 d . . .
H9 H 1.0051 -0.4114 0.3055 0.051 Uiso 1 1 calc R . .
C10 C 0.90548(15) -0.37911(11) 0.38561(9) 0.0383(4) Uani 1 1 d . . .
H10 H 0.8383 -0.4108 0.3630 0.046 Uiso 1 1 calc R . .
C11 C 0.90247(13) -0.33304(10) 0.45265(8) 0.0308(3) Uani 1 1 d . . .
C12 C 1.21464(13) -0.23873(10) 0.48581(8) 0.0315(3) Uani 1 1 d . . .
H12 H 1.2040 -0.2183 0.5376 0.038 Uiso 1 1 calc R . .
C13 C 1.32242(14) -0.29895(12) 0.49459(10) 0.0433(4) Uani 1 1 d . . .
H13A H 1.3061 -0.3530 0.5210 0.065 Uiso 1 1 calc R . .
H13B H 1.3890 -0.2685 0.5241 0.065 Uiso 1 1 calc R . .
H13C H 1.3409 -0.3137 0.4443 0.065 Uiso 1 1 calc R . .
C14 C 1.23503(15) -0.15754(12) 0.43902(10) 0.0433(4) Uani 1 1 d . . .
H14A H 1.2481 -0.1759 0.3884 0.065 Uiso 1 1 calc R . .
H14B H 1.3037 -0.1256 0.4642 0.065 Uiso 1 1 calc R . .
H14C H 1.1664 -0.1191 0.4345 0.065 Uiso 1 1 calc R . .
C15 C 0.79207(14) -0.33480(12) 0.48901(10) 0.0422(4) Uani 1 1 d . . .
H15 H 0.7954 -0.2837 0.5245 0.051 Uiso 1 1 calc R . .
C16 C 0.78540(19) -0.41830(16) 0.53521(13) 0.0644(6) Uani 1 1 d . . .
H16A H 0.7891 -0.4698 0.5026 0.097 Uiso 1 1 calc R . .
H16B H 0.7117 -0.4191 0.5557 0.097 Uiso 1 1 calc R . .
H16C H 0.8511 -0.4198 0.5771 0.097 Uiso 1 1 calc R . .
C17 C 0.68045(15) -0.32574(14) 0.43068(13) 0.0575(5) Uani 1 1 d . . .
H17A H 0.6894 -0.2769 0.3962 0.086 Uiso 1 1 calc R . .
H17B H 0.6140 -0.3141 0.4571 0.086 Uiso 1 1 calc R . .
H17C H 0.6667 -0.3804 0.4016 0.086 Uiso 1 1 calc R . .
C18 C 0.83259(12) -0.05072(9) 0.68688(7) 0.0238(3) Uani 1 1 d . . .
C19 C 0.87871(13) 0.01839(9) 0.73475(8) 0.0292(3) Uani 1 1 d . . .
C20 C 0.80088(15) 0.07672(10) 0.76081(9) 0.0371(4) Uani 1 1 d . . .
H20 H 0.8307 0.1228 0.7942 0.044 Uiso 1 1 calc R . .
C21 C 0.68144(15) 0.06907(10) 0.73919(9) 0.0381(4) Uani 1 1 d . . .
H21 H 0.6301 0.1085 0.7589 0.046 Uiso 1 1 calc R . .
C22 C 0.63715(13) 0.00413(10) 0.68902(9) 0.0338(3) Uani 1 1 d . . .
H22 H 0.5553 0.0006 0.6725 0.041 Uiso 1 1 calc R . .
C23 C 0.71131(12) -0.05671(9) 0.66206(8) 0.0266(3) Uani 1 1 d . . .
C24 C 1.00931(14) 0.03288(10) 0.75832(9) 0.0371(4) Uani 1 1 d . . .
H24 H 1.0510 -0.0200 0.7426 0.045 Uiso 1 1 calc R . .
C25 C 1.05062(16) 0.11302(12) 0.71802(11) 0.0458(4) Uani 1 1 d . . .
H25A H 1.0321 0.1048 0.6630 0.069 Uiso 1 1 calc R . .
H25B H 1.1352 0.1199 0.7326 0.069 Uiso 1 1 calc R . .
H25C H 1.0110 0.1658 0.7326 0.069 Uiso 1 1 calc R . .
C26 C 1.04341(18) 0.04404(12) 0.84434(11) 0.0516(5) Uani 1 1 d . . .
H26A H 1.0137 0.1004 0.8599 0.077 Uiso 1 1 calc R . .
H26B H 1.1287 0.0428 0.8577 0.077 Uiso 1 1 calc R . .
H26C H 1.0096 -0.0040 0.8704 0.077 Uiso 1 1 calc R . .
C27 C 0.66076(12) -0.12990(10) 0.60914(9) 0.0302(3) Uani 1 1 d . . .
H27 H 0.7237 -0.1496 0.5805 0.036 Uiso 1 1 calc R . .
C28 C 0.62676(19) -0.20892(12) 0.65331(12) 0.0549(5) Uani 1 1 d . . .
H28A H 0.6956 -0.2305 0.6873 0.082 Uiso 1 1 calc R . .
H28B H 0.5963 -0.2556 0.6178 0.082 Uiso 1 1 calc R . .
H28C H 0.5665 -0.1915 0.6833 0.082 Uiso 1 1 calc R . .
C29 C 0.55762(14) -0.10007(12) 0.55075(10) 0.0397(4) Uani 1 1 d . . .
H29A H 0.4913 -0.0859 0.5765 0.060 Uiso 1 1 calc R . .
H29B H 0.5355 -0.1474 0.5140 0.060 Uiso 1 1 calc R . .
H29C H 0.5799 -0.0478 0.5242 0.060 Uiso 1 1 calc R . .
Mg1 Mg 0.96992(4) -0.10673(3) 0.55863(2) 0.02049(12) Uani 1 1 d . . .
N1 N 1.00017(9) -0.24038(7) 0.55577(6) 0.0214(2) Uani 1 1 d . . .
N2 N 0.90819(9) -0.11606(7) 0.66156(6) 0.0213(2) Uani 1 1 d . . .


_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
C30 N4 1.4510(18) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
N6 C32 1.3608(18) . ?
N6 C31 1.3691(17) . ?
N6 Mg1 2.0747(12) . ?
C31 N4 1.3472(17) . ?
C31 Mg1 2.1953(14) 3_756 ?
N4 N5 1.3770(17) . ?
N5 C32 1.3042(19) . ?
C32 H32 0.9500 . ?
C1 N2 1.3281(17) . ?
C1 C3 1.4123(18) . ?
C1 C2 1.5188(18) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.4050(18) . ?
C3 H3 0.9500 . ?
C4 N1 1.3323(17) . ?
C4 C5 1.5218(18) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C11 1.408(2) . ?
C6 C7 1.4086(19) . ?
C6 N1 1.4394(16) . ?
C7 C8 1.397(2) . ?
C7 C12 1.520(2) . ?
C8 C9 1.379(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.383(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.391(2) . ?
C10 H10 0.9500 . ?
C11 C15 1.523(2) . ?
C12 C14 1.529(2) . ?
C12 C13 1.537(2) . ?
C12 H12 1.0000 . ?
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 C16 1.522(3) . ?
C15 C17 1.535(2) . ?
C15 H15 1.0000 . ?
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 1.406(2) . ?
C18 C23 1.4093(19) . ?
C18 N2 1.4430(16) . ?
C19 C20 1.395(2) . ?
C19 C24 1.523(2) . ?
C20 C21 1.383(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.377(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.398(2) . ?
C22 H22 0.9500 . ?
C23 C27 1.517(2) . ?
C24 C25 1.529(2) . ?
C24 C26 1.534(2) . ?
C24 H24 1.0000 . ?
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 C28 1.522(2) . ?
C27 C29 1.527(2) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
Mg1 N1 2.0636(11) . ?
Mg1 N2 2.0774(11) . ?
Mg1 C31 2.1954(14) 3_756 ?

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
N4 C30 H30A 109.5 . . ?
N4 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N4 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 N6 C31 105.39(11) . . ?
C32 N6 Mg1 128.77(10) . . ?
C31 N6 Mg1 125.75(9) . . ?
N4 C31 N6 104.62(11) . . ?
N4 C31 Mg1 125.80(10) . 3_756 ?
N6 C31 Mg1 129.25(10) . 3_756 ?
C31 N4 N5 113.80(11) . . ?
C31 N4 C30 128.46(12) . . ?
N5 N4 C30 117.74(11) . . ?
C32 N5 N4 101.06(11) . . ?
N5 C32 N6 115.13(13) . . ?
N5 C32 H32 122.4 . . ?
N6 C32 H32 122.4 . . ?
N2 C1 C3 124.32(12) . . ?
N2 C1 C2 120.81(12) . . ?
C3 C1 C2 114.86(11) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 C1 129.25(12) . . ?
C4 C3 H3 115.4 . . ?
C1 C3 H3 115.4 . . ?
N1 C4 C3 124.10(12) . . ?
N1 C4 C5 120.49(12) . . ?
C3 C4 C5 115.41(12) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C11 C6 C7 120.44(13) . . ?
C11 C6 N1 118.70(12) . . ?
C7 C6 N1 120.85(12) . . ?
C8 C7 C6 118.40(14) . . ?
C8 C7 C12 119.67(13) . . ?
C6 C7 C12 121.92(13) . . ?
C9 C8 C7 121.44(15) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C8 C9 C10 119.71(14) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C9 C10 C11 121.19(15) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C10 C11 C6 118.81(14) . . ?
C10 C11 C15 119.54(14) . . ?
C6 C11 C15 121.63(13) . . ?
C7 C12 C14 111.18(13) . . ?
C7 C12 C13 111.89(13) . . ?
C14 C12 C13 110.13(13) . . ?
C7 C12 H12 107.8 . . ?
C14 C12 H12 107.8 . . ?
C13 C12 H12 107.8 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C11 111.26(15) . . ?
C16 C15 C17 109.48(16) . . ?
C11 C15 C17 112.64(15) . . ?
C16 C15 H15 107.8 . . ?
C11 C15 H15 107.8 . . ?
C17 C15 H15 107.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 120.35(12) . . ?
C19 C18 N2 120.85(12) . . ?
C23 C18 N2 118.80(12) . . ?
C20 C19 C18 118.23(14) . . ?
C20 C19 C24 118.85(13) . . ?
C18 C19 C24 122.91(12) . . ?
C21 C20 C19 121.65(15) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C22 C21 C20 119.81(14) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 120.74(14) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C22 C23 C18 119.06(13) . . ?
C22 C23 C27 120.07(13) . . ?
C18 C23 C27 120.83(12) . . ?
C19 C24 C25 110.86(13) . . ?
C19 C24 C26 112.48(15) . . ?
C25 C24 C26 109.39(14) . . ?
C19 C24 H24 108.0 . . ?
C25 C24 H24 108.0 . . ?
C26 C24 H24 108.0 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 C28 111.26(13) . . ?
C23 C27 C29 113.10(13) . . ?
C28 C27 C29 110.45(13) . . ?
C23 C27 H27 107.2 . . ?
C28 C27 H27 107.2 . . ?
C29 C27 H27 107.2 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N1 Mg1 N6 115.53(5) . . ?
N1 Mg1 N2 92.17(4) . . ?
N6 Mg1 N2 118.44(5) . . ?
N1 Mg1 C31 116.71(5) . 3_756 ?
N6 Mg1 C31 104.43(5) . 3_756 ?
N2 Mg1 C31 109.86(5) . 3_756 ?
C4 N1 C6 117.52(11) . . ?
C4 N1 Mg1 119.40(9) . . ?
C6 N1 Mg1 122.63(8) . . ?
C1 N2 C18 117.12(11) . . ?
C1 N2 Mg1 120.04(9) . . ?
C18 N2 Mg1 122.65(8) . . ?

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
C32 N6 C31 N4 0.49(15) . . . . ?
Mg1 N6 C31 N4 -176.29(9) . . . . ?
C32 N6 C31 Mg1 -173.14(11) . . . 3_756 ?
Mg1 N6 C31 Mg1 10.08(17) . . . 3_756 ?
N6 C31 N4 N5 -0.34(16) . . . . ?
Mg1 C31 N4 N5 173.58(10) 3_756 . . . ?
N6 C31 N4 C30 179.04(14) . . . . ?
Mg1 C31 N4 C30 -7.0(2) 3_756 . . . ?
C31 N4 N5 C32 0.03(17) . . . . ?
C30 N4 N5 C32 -179.42(14) . . . . ?
N4 N5 C32 N6 0.31(18) . . . . ?
C31 N6 C32 N5 -0.53(18) . . . . ?
Mg1 N6 C32 N5 176.11(11) . . . . ?
N2 C1 C3 C4 -16.4(2) . . . . ?
C2 C1 C3 C4 162.67(13) . . . . ?
C1 C3 C4 N1 10.2(2) . . . . ?
C1 C3 C4 C5 -169.73(13) . . . . ?
C11 C6 C7 C8 -0.9(2) . . . . ?
N1 C6 C7 C8 -179.62(13) . . . . ?
C11 C6 C7 C12 179.98(13) . . . . ?
N1 C6 C7 C12 1.2(2) . . . . ?
C6 C7 C8 C9 -0.4(2) . . . . ?
C12 C7 C8 C9 178.82(15) . . . . ?
C7 C8 C9 C10 0.8(3) . . . . ?
C8 C9 C10 C11 -0.1(3) . . . . ?
C9 C10 C11 C6 -1.1(2) . . . . ?
C9 C10 C11 C15 -179.52(16) . . . . ?
C7 C6 C11 C10 1.6(2) . . . . ?
N1 C6 C11 C10 -179.64(13) . . . . ?
C7 C6 C11 C15 179.97(14) . . . . ?
N1 C6 C11 C15 -1.2(2) . . . . ?
C8 C7 C12 C14 71.34(18) . . . . ?
C6 C7 C12 C14 -109.51(16) . . . . ?
C8 C7 C12 C13 -52.26(18) . . . . ?
C6 C7 C12 C13 126.89(15) . . . . ?
C10 C11 C15 C16 81.3(2) . . . . ?
C6 C11 C15 C16 -97.09(18) . . . . ?
C10 C11 C15 C17 -42.1(2) . . . . ?
C6 C11 C15 C17 139.55(15) . . . . ?
C23 C18 C19 C20 4.3(2) . . . . ?
N2 C18 C19 C20 -176.44(13) . . . . ?
C23 C18 C19 C24 -174.86(13) . . . . ?
N2 C18 C19 C24 4.4(2) . . . . ?
C18 C19 C20 C21 -1.6(2) . . . . ?
C24 C19 C20 C21 177.57(15) . . . . ?
C19 C20 C21 C22 -1.9(2) . . . . ?
C20 C21 C22 C23 2.7(2) . . . . ?
C21 C22 C23 C18 -0.1(2) . . . . ?
C21 C22 C23 C27 177.71(14) . . . . ?
C19 C18 C23 C22 -3.5(2) . . . . ?
N2 C18 C23 C22 177.23(12) . . . . ?
C19 C18 C23 C27 178.75(13) . . . . ?
N2 C18 C23 C27 -0.54(19) . . . . ?
C20 C19 C24 C25 -71.83(18) . . . . ?
C18 C19 C24 C25 107.31(16) . . . . ?
C20 C19 C24 C26 51.0(2) . . . . ?
C18 C19 C24 C26 -129.87(15) . . . . ?
C22 C23 C27 C28 -85.70(17) . . . . ?
C18 C23 C27 C28 92.05(17) . . . . ?
C22 C23 C27 C29 39.29(19) . . . . ?
C18 C23 C27 C29 -142.96(14) . . . . ?
C32 N6 Mg1 N1 46.36(14) . . . . ?
C31 N6 Mg1 N1 -137.63(11) . . . . ?
C32 N6 Mg1 N2 -61.49(14) . . . . ?
C31 N6 Mg1 N2 114.53(11) . . . . ?
C32 N6 Mg1 C31 175.94(13) . . . 3_756 ?
C31 N6 Mg1 C31 -8.04(14) . . . 3_756 ?
C3 C4 N1 C6 -167.56(12) . . . . ?
C5 C4 N1 C6 12.39(18) . . . . ?
C3 C4 N1 Mg1 19.93(17) . . . . ?
C5 C4 N1 Mg1 -160.12(10) . . . . ?
C11 C6 N1 C4 89.83(15) . . . . ?
C7 C6 N1 C4 -91.39(15) . . . . ?
C11 C6 N1 Mg1 -97.92(13) . . . . ?
C7 C6 N1 Mg1 80.86(14) . . . . ?
N6 Mg1 N1 C4 -155.34(9) . . . . ?
N2 Mg1 N1 C4 -32.23(10) . . . . ?
C31 Mg1 N1 C4 81.33(10) 3_756 . . . ?
N6 Mg1 N1 C6 32.55(11) . . . . ?
N2 Mg1 N1 C6 155.66(10) . . . . ?
C31 Mg1 N1 C6 -90.78(10) 3_756 . . . ?
C3 C1 N2 C18 175.33(12) . . . . ?
C2 C1 N2 C18 -3.67(18) . . . . ?
C3 C1 N2 Mg1 -9.41(17) . . . . ?
C2 C1 N2 Mg1 171.59(9) . . . . ?
C19 C18 N2 C1 80.46(16) . . . . ?
C23 C18 N2 C1 -100.25(14) . . . . ?
C19 C18 N2 Mg1 -94.67(13) . . . . ?
C23 C18 N2 Mg1 84.62(13) . . . . ?
N1 Mg1 N2 C1 27.24(10) . . . . ?
N6 Mg1 N2 C1 147.98(9) . . . . ?
C31 Mg1 N2 C1 -92.23(10) 3_756 . . . ?
N1 Mg1 N2 C18 -157.77(10) . . . . ?
N6 Mg1 N2 C18 -37.04(11) . . . . ?
C31 Mg1 N2 C18 82.76(10) 3_756 . . . ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        70.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.041
_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_ewc160010
_database_code_depnum_ccdc_archive 'CCDC 1519752'
_audit_update_record             
;
2016-11-28 deposited with the CCDC.
2017-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H55 F2 Mg N3 O'
_chemical_formula_sum            'C44 H55 F2 Mg N3 O'
_chemical_formula_weight         704.22

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 0.0010 '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'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0170 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0480 0.0350 '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                   9.2553(9)
_cell_length_b                   12.7671(13)
_cell_length_c                   16.8484(16)
_cell_angle_alpha                84.318(2)
_cell_angle_beta                 82.946(2)
_cell_angle_gamma                86.524(2)
_cell_volume                     1963.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9183
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      25.52

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_F_000             756
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.046
_exptl_absorpt_coefficient_mu    0.086
_shelx_estimated_absorpt_T_min   0.991
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.6889
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Diamond beamline I19'
_diffrn_measurement_device_type  'fixed-χ diffractometer with Pilatus 2M detec'
_diffrn_measurement_method       'narrow-frame ω and φ scans'
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            16112
_diffrn_reflns_av_unetI/netI     0.0712
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_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         1.185
_diffrn_reflns_theta_max         25.582
_diffrn_reflns_theta_full        24.415
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8089
_reflns_number_gt                6867
_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       'Diamond GDA'
_computing_cell_refinement       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL-2014/7 and local programs'
_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)+(0.0436P)²+0.5155P] 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         8089
_refine_ls_number_parameters     480
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0477
_refine_ls_wR_factor_ref         0.1275
_refine_ls_wR_factor_gt          0.1234
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_restrained_S_all      1.129
_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
Mg1 Mg 0.84973(5) 0.65492(3) 0.75673(3) 0.01754(12) Uani 1 1 d . . . . .
N1 N 0.89560(12) 0.75027(9) 0.65212(7) 0.0195(2) Uani 1 1 d . . . . .
N2 N 0.89804(12) 0.51686(8) 0.70245(7) 0.0176(2) Uani 1 1 d . . . . .
C1 C 0.83025(15) 0.85522(10) 0.63905(8) 0.0218(3) Uani 1 1 d . . . . .
C2 C 0.69972(16) 0.86837(11) 0.60394(9) 0.0260(3) Uani 1 1 d . . . . .
C3 C 0.63252(18) 0.96901(12) 0.59558(10) 0.0328(4) Uani 1 1 d . . . . .
H3 H 0.5444 0.9789 0.5716 0.039 Uiso 1 1 calc R U . . .
C4 C 0.69189(19) 1.05468(12) 0.62160(10) 0.0350(4) Uani 1 1 d . . . . .
H4 H 0.6445 1.1226 0.6156 0.042 Uiso 1 1 calc R U . . .
C5 C 0.81970(19) 1.04112(11) 0.65609(10) 0.0313(4) Uani 1 1 d . . . . .
H5 H 0.8597 1.1002 0.6739 0.038 Uiso 1 1 calc R U . . .
C6 C 0.89197(17) 0.94196(11) 0.66547(9) 0.0252(3) Uani 1 1 d . . . . .
C7 C 0.62944(17) 0.77605(12) 0.57514(10) 0.0301(3) Uani 1 1 d . . . . .
H7 H 0.6830 0.7098 0.5943 0.036 Uiso 1 1 calc R U . . .
C8 C 0.6438(2) 0.78242(14) 0.48338(11) 0.0416(4) Uani 1 1 d . . . . .
H8A H 0.5933 0.8472 0.4628 0.062 Uiso 1 1 calc R U . . .
H8B H 0.6003 0.7213 0.4666 0.062 Uiso 1 1 calc R U . . .
H8C H 0.7471 0.7828 0.4619 0.062 Uiso 1 1 calc R U . . .
C9 C 0.4705(2) 0.76875(17) 0.61024(13) 0.0490(5) Uani 1 1 d . . . . .
H9A H 0.4637 0.7627 0.6690 0.073 Uiso 1 1 calc R U . . .
H9B H 0.4308 0.7066 0.5928 0.073 Uiso 1 1 calc R U . . .
H9C H 0.4149 0.8322 0.5916 0.073 Uiso 1 1 calc R U . . .
C10 C 1.03076(18) 0.93077(12) 0.70577(10) 0.0312(4) Uani 1 1 d . . . . .
H10 H 1.0720 0.8570 0.7020 0.037 Uiso 1 1 calc R U . . .
C11 C 1.1468(2) 1.00573(14) 0.66485(13) 0.0435(4) Uani 1 1 d . . . . .
H11A H 1.1664 0.9948 0.6077 0.065 Uiso 1 1 calc R U . . .
H11B H 1.2368 0.9915 0.6901 0.065 Uiso 1 1 calc R U . . .
H11C H 1.1114 1.0788 0.6706 0.065 Uiso 1 1 calc R U . . .
C12 C 0.9965(2) 0.94786(14) 0.79492(11) 0.0441(4) Uani 1 1 d . . . . .
H12A H 0.9588 1.0205 0.8003 0.066 Uiso 1 1 calc R U . . .
H12B H 1.0855 0.9350 0.8211 0.066 Uiso 1 1 calc R U . . .
H12C H 0.9231 0.8990 0.8203 0.066 Uiso 1 1 calc R U . . .
C13 C 1.05865(17) 0.79215(11) 0.52693(9) 0.0260(3) Uani 1 1 d . . . . .
H13A H 0.9792 0.8243 0.4979 0.039 Uiso 1 1 calc R U . . .
H13B H 1.1284 0.7538 0.4903 0.039 Uiso 1 1 calc R U . . .
H13C H 1.1082 0.8474 0.5479 0.039 Uiso 1 1 calc R U . . .
C14 C 0.99693(15) 0.71622(11) 0.59617(8) 0.0197(3) Uani 1 1 d . . . . .
C15 C 1.05172(14) 0.61101(11) 0.59519(8) 0.0198(3) Uani 1 1 d . . . . .
H15 H 1.1386 0.6008 0.5599 0.024 Uiso 1 1 calc R U . . .
C16 C 0.99783(14) 0.51826(10) 0.63845(8) 0.0172(3) Uani 1 1 d . . . . .
C17 C 1.06041(15) 0.41698(10) 0.60474(8) 0.0208(3) Uani 1 1 d . . . . .
H17A H 1.1596 0.4021 0.6190 0.031 Uiso 1 1 calc R U . . .
H17B H 1.0627 0.4247 0.5461 0.031 Uiso 1 1 calc R U . . .
H17C H 0.9993 0.3587 0.6273 0.031 Uiso 1 1 calc R U . . .
C18 C 0.83738(14) 0.41829(10) 0.73588(8) 0.0183(3) Uani 1 1 d . . . . .
C19 C 0.69565(15) 0.39867(10) 0.72109(8) 0.0200(3) Uani 1 1 d . . . . .
C20 C 0.63503(16) 0.30446(11) 0.75435(9) 0.0246(3) Uani 1 1 d . . . . .
H20 H 0.5406 0.2895 0.7434 0.029 Uiso 1 1 calc R U . . .
C21 C 0.71028(16) 0.23238(11) 0.80317(9) 0.0268(3) Uani 1 1 d . . . . .
H21 H 0.6673 0.1688 0.8257 0.032 Uiso 1 1 calc R U . . .
C22 C 0.84745(16) 0.25343(11) 0.81882(9) 0.0243(3) Uani 1 1 d . . . . .
H22 H 0.8976 0.2044 0.8532 0.029 Uiso 1 1 calc R U . . .
C23 C 0.91474(15) 0.34525(10) 0.78533(8) 0.0203(3) Uani 1 1 d . . . . .
C24 C 0.61108(15) 0.47733(11) 0.66777(9) 0.0233(3) Uani 1 1 d . . . . .
H24 H 0.6323 0.5496 0.6798 0.028 Uiso 1 1 calc R U . . .
C25 C 0.66213(17) 0.46805(14) 0.57902(9) 0.0314(3) Uani 1 1 d . . . . .
H25A H 0.7666 0.4801 0.5683 0.047 Uiso 1 1 calc R U . . .
H25B H 0.6081 0.5208 0.5463 0.047 Uiso 1 1 calc R U . . .
H25C H 0.6445 0.3974 0.5655 0.047 Uiso 1 1 calc R U . . .
C26 C 0.44561(16) 0.46752(13) 0.68356(11) 0.0346(4) Uani 1 1 d . . . . .
H26A H 0.4203 0.3999 0.6674 0.052 Uiso 1 1 calc R U . . .
H26B H 0.3971 0.5252 0.6524 0.052 Uiso 1 1 calc R U . . .
H26C H 0.4136 0.4712 0.7409 0.052 Uiso 1 1 calc R U . . .
C27 C 1.06746(16) 0.36158(11) 0.80472(9) 0.0255(3) Uani 1 1 d . . . . .
H27 H 1.1022 0.4280 0.7737 0.031 Uiso 1 1 calc R U . . .
C28 C 1.17471(17) 0.27049(12) 0.78056(10) 0.0302(3) Uani 1 1 d . . . . .
H28A H 1.1442 0.2049 0.8116 0.045 Uiso 1 1 calc R U . . .
H28B H 1.2727 0.2852 0.7915 0.045 Uiso 1 1 calc R U . . .
H28C H 1.1757 0.2632 0.7231 0.045 Uiso 1 1 calc R U . . .
C29 C 1.0669(2) 0.37362(14) 0.89397(11) 0.0378(4) Uani 1 1 d . . . . .
H29A H 1.0028 0.4344 0.9087 0.057 Uiso 1 1 calc R U . . .
H29B H 1.1661 0.3845 0.9050 0.057 Uiso 1 1 calc R U . . .
H29C H 1.0313 0.3097 0.9255 0.057 Uiso 1 1 calc R U . . .
O1 O 1.02724(10) 0.66627(8) 0.81562(6) 0.0243(2) Uani 1 1 d D . . . .
C30 C 1.17797(16) 0.65666(13) 0.77922(10) 0.0314(4) Uani 1 1 d D . . . .
H30A H 1.2058 0.5822 0.7706 0.038 Uiso 0.590(5) 1 calc R U P A 1
H30B H 1.1903 0.6992 0.7267 0.038 Uiso 0.590(5) 1 calc R U P A 1
H30C H 1.2125 0.7258 0.7549 0.038 Uiso 0.410(5) 1 calc R U P A 2
H30D H 1.1891 0.6065 0.7374 0.038 Uiso 0.410(5) 1 calc R U P A 2
C31 C 1.2671(3) 0.6938(2) 0.83288(16) 0.0310(9) Uani 0.590(5) 1 d D . P A 1
H31A H 1.2755 0.7710 0.8234 0.037 Uiso 0.590(5) 1 calc R U P A 1
H31B H 1.3659 0.6590 0.8273 0.037 Uiso 0.590(5) 1 calc R U P A 1
C32 C 1.18152(18) 0.66174(14) 0.91854(11) 0.0362(4) Uani 1 1 d D . . . .
H32A H 1.2068 0.5879 0.9379 0.043 Uiso 0.590(5) 1 calc R U P A 1
H32B H 1.2018 0.7089 0.9586 0.043 Uiso 0.590(5) 1 calc R U P A 1
H32C H 1.2198 0.7310 0.9241 0.043 Uiso 0.410(5) 1 calc R U P A 2
H32D H 1.1889 0.6163 0.9692 0.043 Uiso 0.410(5) 1 calc R U P A 2
C33 C 1.02474(16) 0.67533(13) 0.90163(9) 0.0277(3) Uani 1 1 d D . . . .
H33A H 0.9659 0.6200 0.9333 0.033 Uiso 1 1 calc R U . . .
H33B H 0.9824 0.7452 0.9156 0.033 Uiso 1 1 calc R U . . .
C31' C 1.2641(4) 0.6138(3) 0.8524(2) 0.0270(11) Uani 0.410(5) 1 d D . P A 2
H31C H 1.2649 0.5360 0.8612 0.032 Uiso 0.410(5) 1 calc R U P A 2
H31D H 1.3657 0.6364 0.8439 0.032 Uiso 0.410(5) 1 calc R U P A 2
F1 F 0.60189(10) 0.84850(7) 0.79751(5) 0.0303(2) Uani 1 1 d . . . . .
F2 F 0.74017(9) 0.51553(6) 0.91601(5) 0.0305(2) Uani 1 1 d . . . . .
N3 N 0.28739(13) 0.89006(10) 0.98994(8) 0.0263(3) Uani 1 1 d . . . . .
C34 C 0.67835(15) 0.68147(11) 0.85195(9) 0.0215(3) Uani 1 1 d . . . . .
C35 C 0.59356(15) 0.77396(11) 0.86218(8) 0.0212(3) Uani 1 1 d . . . . .
C36 C 0.49903(14) 0.79708(10) 0.92991(8) 0.0195(3) Uani 1 1 d . . . . .
C37 C 0.48922(15) 0.71810(11) 0.99408(8) 0.0205(3) Uani 1 1 d . . . . .
H37 H 0.4258 0.7296 1.0415 0.025 Uiso 1 1 calc R U . . .
C38 C 0.57015(15) 0.62368(11) 0.98959(8) 0.0217(3) Uani 1 1 d . . . . .
H38 H 0.5644 0.5703 1.0332 0.026 Uiso 1 1 calc R U . . .
C39 C 0.65982(15) 0.61041(10) 0.91894(9) 0.0215(3) Uani 1 1 d . . . . .
C40 C 0.40997(15) 0.89757(11) 0.93827(8) 0.0208(3) Uani 1 1 d . . . . .
C41 C 0.45286(16) 0.99364(11) 0.89812(9) 0.0253(3) Uani 1 1 d . . . . .
H41 H 0.5391 0.9969 0.8612 0.030 Uiso 1 1 calc R U . . .
C42 C 0.36761(17) 1.08419(12) 0.91296(10) 0.0295(3) Uani 1 1 d . . . . .
H42 H 0.3952 1.1505 0.8866 0.035 Uiso 1 1 calc R U . . .
C43 C 0.24211(18) 1.07718(13) 0.96651(10) 0.0328(4) Uani 1 1 d . . . . .
H43 H 0.1820 1.1381 0.9779 0.039 Uiso 1 1 calc R U . . .
C44 C 0.20677(18) 0.97913(13) 1.00290(10) 0.0322(4) Uani 1 1 d . . . . .
H44 H 0.1201 0.9742 1.0394 0.039 Uiso 1 1 calc 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 2.0548(12) . ?
Mg1 N2 2.0656(12) . ?
Mg1 O1 2.0403(11) . ?
Mg1 C34 2.1499(14) . ?
N1 C1 1.4442(17) . ?
N1 C14 1.3311(18) . ?
N2 C16 1.3303(17) . ?
N2 C18 1.4435(16) . ?
C1 C2 1.403(2) . ?
C1 C6 1.410(2) . ?
C2 C3 1.395(2) . ?
C2 C7 1.527(2) . ?
C3 H3 0.950 . ?
C3 C4 1.385(2) . ?
C4 H4 0.950 . ?
C4 C5 1.375(3) . ?
C5 H5 0.950 . ?
C5 C6 1.400(2) . ?
C6 C10 1.518(2) . ?
C7 H7 1.000 . ?
C7 C8 1.530(2) . ?
C7 C9 1.521(2) . ?
C8 H8A 0.980 . ?
C8 H8B 0.980 . ?
C8 H8C 0.980 . ?
C9 H9A 0.980 . ?
C9 H9B 0.980 . ?
C9 H9C 0.980 . ?
C10 H10 1.000 . ?
C10 C11 1.535(2) . ?
C10 C12 1.531(2) . ?
C11 H11A 0.980 . ?
C11 H11B 0.980 . ?
C11 H11C 0.980 . ?
C12 H12A 0.980 . ?
C12 H12B 0.980 . ?
C12 H12C 0.980 . ?
C13 H13A 0.980 . ?
C13 H13B 0.980 . ?
C13 H13C 0.980 . ?
C13 C14 1.5187(18) . ?
C14 C15 1.4076(19) . ?
C15 H15 0.950 . ?
C15 C16 1.4120(19) . ?
C16 C17 1.5178(18) . ?
C17 H17A 0.980 . ?
C17 H17B 0.980 . ?
C17 H17C 0.980 . ?
C18 C19 1.406(2) . ?
C18 C23 1.4101(19) . ?
C19 C20 1.3953(19) . ?
C19 C24 1.5254(19) . ?
C20 H20 0.950 . ?
C20 C21 1.386(2) . ?
C21 H21 0.950 . ?
C21 C22 1.375(2) . ?
C22 H22 0.950 . ?
C22 C23 1.3970(19) . ?
C23 C27 1.520(2) . ?
C24 H24 1.000 . ?
C24 C25 1.526(2) . ?
C24 C26 1.532(2) . ?
C25 H25A 0.980 . ?
C25 H25B 0.980 . ?
C25 H25C 0.980 . ?
C26 H26A 0.980 . ?
C26 H26B 0.980 . ?
C26 H26C 0.980 . ?
C27 H27 1.000 . ?
C27 C28 1.536(2) . ?
C27 C29 1.526(2) . ?
C28 H28A 0.980 . ?
C28 H28B 0.980 . ?
C28 H28C 0.980 . ?
C29 H29A 0.980 . ?
C29 H29B 0.980 . ?
C29 H29C 0.980 . ?
O1 C30 1.4565(17) . ?
O1 C33 1.4623(18) . ?
C30 H30A 0.990 . ?
C30 H30B 0.990 . ?
C30 H30C 0.990 . ?
C30 H30D 0.990 . ?
C30 C31 1.428(3) . ?
C30 C31' 1.584(4) . ?
C31 H31A 0.990 . ?
C31 H31B 0.990 . ?
C31 C32 1.587(3) . ?
C32 H32A 0.990 . ?
C32 H32B 0.990 . ?
C32 H32C 0.990 . ?
C32 H32D 0.990 . ?
C32 C33 1.509(2) . ?
C32 C31' 1.438(4) . ?
C33 H33A 0.990 . ?
C33 H33B 0.990 . ?
C31' H31C 0.990 . ?
C31' H31D 0.990 . ?
F1 C35 1.3718(16) . ?
F2 C39 1.3843(15) . ?
N3 C40 1.3447(19) . ?
N3 C44 1.3431(19) . ?
C34 C35 1.3909(19) . ?
C34 C39 1.377(2) . ?
C35 C36 1.3946(19) . ?
C36 C37 1.4019(19) . ?
C36 C40 1.4914(18) . ?
C37 H37 0.950 . ?
C37 C38 1.3836(19) . ?
C38 H38 0.950 . ?
C38 C39 1.384(2) . ?
C40 C41 1.396(2) . ?
C41 H41 0.950 . ?
C41 C42 1.386(2) . ?
C42 H42 0.950 . ?
C42 C43 1.382(2) . ?
C43 H43 0.950 . ?
C43 C44 1.378(2) . ?
C44 H44 0.950 . ?

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 94.10(5) . . ?
N1 Mg1 O1 103.23(5) . . ?
N1 Mg1 C34 126.63(5) . . ?
N2 Mg1 O1 102.56(5) . . ?
N2 Mg1 C34 126.47(5) . . ?
O1 Mg1 C34 99.95(5) . . ?
Mg1 N1 C1 122.88(9) . . ?
Mg1 N1 C14 118.35(9) . . ?
C1 N1 C14 118.63(11) . . ?
Mg1 N2 C16 118.07(9) . . ?
Mg1 N2 C18 122.17(8) . . ?
C16 N2 C18 119.51(11) . . ?
N1 C1 C2 118.80(12) . . ?
N1 C1 C6 120.47(13) . . ?
C2 C1 C6 120.63(13) . . ?
C1 C2 C3 118.65(14) . . ?
C1 C2 C7 121.98(12) . . ?
C3 C2 C7 119.37(14) . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.21(15) . . ?
H3 C3 C4 119.4 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.80(14) . . ?
H4 C4 C5 120.1 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.29(15) . . ?
H5 C5 C6 119.4 . . ?
C1 C6 C5 118.43(14) . . ?
C1 C6 C10 122.35(12) . . ?
C5 C6 C10 119.19(14) . . ?
C2 C7 H7 107.7 . . ?
C2 C7 C8 111.27(13) . . ?
C2 C7 C9 111.84(14) . . ?
H7 C7 C8 107.7 . . ?
H7 C7 C9 107.7 . . ?
C8 C7 C9 110.58(15) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10 107.8 . . ?
C6 C10 C11 112.59(14) . . ?
C6 C10 C12 110.25(14) . . ?
H10 C10 C11 107.8 . . ?
H10 C10 C12 107.8 . . ?
C11 C10 C12 110.40(14) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13A C13 C14 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H13B C13 C14 109.5 . . ?
H13C C13 C14 109.5 . . ?
N1 C14 C13 120.08(12) . . ?
N1 C14 C15 124.11(12) . . ?
C13 C14 C15 115.79(12) . . ?
C14 C15 H15 114.9 . . ?
C14 C15 C16 130.14(12) . . ?
H15 C15 C16 114.9 . . ?
N2 C16 C15 124.29(12) . . ?
N2 C16 C17 121.28(12) . . ?
C15 C16 C17 114.41(11) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 C19 118.33(11) . . ?
N2 C18 C23 121.19(12) . . ?
C19 C18 C23 120.40(12) . . ?
C18 C19 C20 118.77(13) . . ?
C18 C19 C24 120.76(12) . . ?
C20 C19 C24 120.45(13) . . ?
C19 C20 H20 119.4 . . ?
C19 C20 C21 121.13(14) . . ?
H20 C20 C21 119.4 . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.65(13) . . ?
H21 C21 C22 120.2 . . ?
C21 C22 H22 119.2 . . ?
C21 C22 C23 121.55(13) . . ?
H22 C22 C23 119.2 . . ?
C18 C23 C22 118.46(13) . . ?
C18 C23 C27 123.38(12) . . ?
C22 C23 C27 118.16(12) . . ?
C19 C24 H24 107.4 . . ?
C19 C24 C25 111.22(12) . . ?
C19 C24 C26 113.38(12) . . ?
H24 C24 C25 107.4 . . ?
H24 C24 C26 107.4 . . ?
C25 C24 C26 109.66(13) . . ?
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 108.2 . . ?
C23 C27 C28 111.71(12) . . ?
C23 C27 C29 110.84(13) . . ?
H27 C27 C28 108.2 . . ?
H27 C27 C29 108.2 . . ?
C28 C27 C29 109.51(12) . . ?
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 . . ?
Mg1 O1 C30 124.68(9) . . ?
Mg1 O1 C33 125.91(8) . . ?
C30 O1 C33 109.18(11) . . ?
O1 C30 H30A 110.2 . . ?
O1 C30 H30B 110.2 . . ?
O1 C30 H30C 111.1 . . ?
O1 C30 H30D 111.1 . . ?
O1 C30 C31 107.51(16) . . ?
O1 C30 C31' 103.53(17) . . ?
H30A C30 H30B 108.5 . . ?
H30A C30 C31 110.2 . . ?
H30B C30 C31 110.2 . . ?
H30C C30 H30D 109.0 . . ?
H30C C30 C31' 111.1 . . ?
H30D C30 C31' 111.1 . . ?
C30 C31 H31A 111.2 . . ?
C30 C31 H31B 111.2 . . ?
C30 C31 C32 102.83(18) . . ?
H31A C31 H31B 109.1 . . ?
H31A C31 C32 111.2 . . ?
H31B C31 C32 111.2 . . ?
C31 C32 H32A 111.3 . . ?
C31 C32 H32B 111.3 . . ?
C31 C32 C33 102.10(15) . . ?
H32A C32 H32B 109.2 . . ?
H32A C32 C33 111.3 . . ?
H32B C32 C33 111.3 . . ?
H32C C32 H32D 108.4 . . ?
H32C C32 C33 110.1 . . ?
H32C C32 C31' 110.1 . . ?
H32D C32 C33 110.1 . . ?
H32D C32 C31' 110.1 . . ?
C33 C32 C31' 107.85(18) . . ?
O1 C33 C32 105.92(12) . . ?
O1 C33 H33A 110.6 . . ?
O1 C33 H33B 110.6 . . ?
C32 C33 H33A 110.6 . . ?
C32 C33 H33B 110.6 . . ?
H33A C33 H33B 108.7 . . ?
C30 C31' C32 102.5(2) . . ?
C30 C31' H31C 111.3 . . ?
C30 C31' H31D 111.3 . . ?
C32 C31' H31C 111.3 . . ?
C32 C31' H31D 111.3 . . ?
H31C C31' H31D 109.2 . . ?
C40 N3 C44 117.70(13) . . ?
Mg1 C34 C35 126.94(10) . . ?
Mg1 C34 C39 120.43(10) . . ?
C35 C34 C39 111.68(12) . . ?
F1 C35 C34 115.82(12) . . ?
F1 C35 C36 117.23(12) . . ?
C34 C35 C36 126.92(13) . . ?
C35 C36 C37 115.97(12) . . ?
C35 C36 C40 125.11(12) . . ?
C37 C36 C40 118.92(12) . . ?
C36 C37 H37 119.4 . . ?
C36 C37 C38 121.22(13) . . ?
H37 C37 C38 119.4 . . ?
C37 C38 H38 121.4 . . ?
C37 C38 C39 117.15(13) . . ?
H38 C38 C39 121.4 . . ?
F2 C39 C34 116.85(12) . . ?
F2 C39 C38 116.09(12) . . ?
C34 C39 C38 127.06(13) . . ?
N3 C40 C36 115.16(12) . . ?
N3 C40 C41 122.01(13) . . ?
C36 C40 C41 122.78(13) . . ?
C40 C41 H41 120.5 . . ?
C40 C41 C42 118.92(14) . . ?
H41 C41 C42 120.5 . . ?
C41 C42 H42 120.3 . . ?
C41 C42 C43 119.38(14) . . ?
H42 C42 C43 120.3 . . ?
C42 C43 H43 121.0 . . ?
C42 C43 C44 118.00(14) . . ?
H43 C43 C44 121.0 . . ?
N3 C44 C43 123.99(15) . . ?
N3 C44 H44 118.0 . . ?
C43 C44 H44 118.0 . . ?

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 -90.68(14) . . . . ?
Mg1 N1 C1 C6 85.60(15) . . . . ?
C14 N1 C1 C2 93.76(16) . . . . ?
C14 N1 C1 C6 -89.96(16) . . . . ?
N1 C1 C2 C3 176.40(13) . . . . ?
N1 C1 C2 C7 -3.4(2) . . . . ?
C6 C1 C2 C3 0.1(2) . . . . ?
C6 C1 C2 C7 -179.63(13) . . . . ?
C1 C2 C3 C4 -0.4(2) . . . . ?
C7 C2 C3 C4 179.39(15) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
C3 C4 C5 C6 0.1(2) . . . . ?
C4 C5 C6 C1 -0.4(2) . . . . ?
C4 C5 C6 C10 -178.52(15) . . . . ?
N1 C1 C6 C5 -175.98(13) . . . . ?
N1 C1 C6 C10 2.1(2) . . . . ?
C2 C1 C6 C5 0.2(2) . . . . ?
C2 C1 C6 C10 178.33(14) . . . . ?
C1 C2 C7 C8 -108.55(16) . . . . ?
C1 C2 C7 C9 127.24(16) . . . . ?
C3 C2 C7 C8 71.70(18) . . . . ?
C3 C2 C7 C9 -52.5(2) . . . . ?
C1 C6 C10 C11 126.49(15) . . . . ?
C1 C6 C10 C12 -109.74(16) . . . . ?
C5 C6 C10 C11 -55.43(19) . . . . ?
C5 C6 C10 C12 68.35(18) . . . . ?
Mg1 N1 C14 C13 -166.29(10) . . . . ?
Mg1 N1 C14 C15 14.95(18) . . . . ?
C1 N1 C14 C13 9.47(19) . . . . ?
C1 N1 C14 C15 -169.29(13) . . . . ?
N1 C14 C15 C16 14.3(2) . . . . ?
C13 C14 C15 C16 -164.54(14) . . . . ?
Mg1 N2 C16 C15 -13.42(17) . . . . ?
Mg1 N2 C16 C17 168.24(9) . . . . ?
C18 N2 C16 C15 172.18(12) . . . . ?
C18 N2 C16 C17 -6.16(18) . . . . ?
C14 C15 C16 N2 -15.1(2) . . . . ?
C14 C15 C16 C17 163.34(14) . . . . ?
Mg1 N2 C18 C19 81.54(14) . . . . ?
Mg1 N2 C18 C23 -95.48(13) . . . . ?
C16 N2 C18 C19 -104.29(15) . . . . ?
C16 N2 C18 C23 78.69(16) . . . . ?
N2 C18 C19 C20 -178.85(12) . . . . ?
N2 C18 C19 C24 2.86(19) . . . . ?
C23 C18 C19 C20 -1.8(2) . . . . ?
C23 C18 C19 C24 179.90(12) . . . . ?
C18 C19 C20 C21 2.0(2) . . . . ?
C24 C19 C20 C21 -179.75(13) . . . . ?
C19 C20 C21 C22 -0.4(2) . . . . ?
C20 C21 C22 C23 -1.3(2) . . . . ?
C21 C22 C23 C18 1.4(2) . . . . ?
C21 C22 C23 C27 -179.06(13) . . . . ?
N2 C18 C23 C22 177.13(12) . . . . ?
N2 C18 C23 C27 -2.4(2) . . . . ?
C19 C18 C23 C22 0.2(2) . . . . ?
C19 C18 C23 C27 -179.34(13) . . . . ?
C18 C19 C24 C25 78.39(16) . . . . ?
C18 C19 C24 C26 -157.48(13) . . . . ?
C20 C19 C24 C25 -99.88(15) . . . . ?
C20 C19 C24 C26 24.26(19) . . . . ?
C18 C23 C27 C28 -123.05(14) . . . . ?
C18 C23 C27 C29 114.53(15) . . . . ?
C22 C23 C27 C28 57.45(17) . . . . ?
C22 C23 C27 C29 -64.98(17) . . . . ?
Mg1 O1 C30 C31 166.36(15) . . . . ?
Mg1 O1 C30 C31' -152.20(17) . . . . ?
C33 O1 C30 C31 -18.8(2) . . . . ?
C33 O1 C30 C31' 22.6(2) . . . . ?
O1 C30 C31 C32 32.7(2) . . . . ?
C30 C31 C32 C33 -34.4(2) . . . . ?
Mg1 O1 C33 C32 170.12(10) . . . . ?
C30 O1 C33 C32 -4.62(16) . . . . ?
C31 C32 C33 O1 23.36(18) . . . . ?
C31' C32 C33 O1 -17.6(2) . . . . ?
C33 C32 C31' C30 30.4(3) . . . . ?
O1 C30 C31' C32 -32.6(3) . . . . ?
Mg1 C34 C35 F1 12.96(18) . . . . ?
Mg1 C34 C35 C36 -168.94(11) . . . . ?
C39 C34 C35 F1 -178.28(12) . . . . ?
C39 C34 C35 C36 -0.2(2) . . . . ?
F1 C35 C36 C37 178.01(12) . . . . ?
F1 C35 C36 C40 -1.9(2) . . . . ?
C34 C35 C36 C37 -0.1(2) . . . . ?
C34 C35 C36 C40 -179.98(13) . . . . ?
C35 C36 C37 C38 0.5(2) . . . . ?
C40 C36 C37 C38 -179.61(12) . . . . ?
C36 C37 C38 C39 -0.6(2) . . . . ?
Mg1 C34 C39 F2 -9.77(17) . . . . ?
Mg1 C34 C39 C38 169.65(11) . . . . ?
C35 C34 C39 F2 -179.35(11) . . . . ?
C35 C34 C39 C38 0.1(2) . . . . ?
C37 C38 C39 F2 179.73(12) . . . . ?
C37 C38 C39 C34 0.3(2) . . . . ?
C44 N3 C40 C36 176.69(13) . . . . ?
C44 N3 C40 C41 -0.8(2) . . . . ?
C35 C36 C40 N3 153.80(14) . . . . ?
C35 C36 C40 C41 -28.7(2) . . . . ?
C37 C36 C40 N3 -26.11(19) . . . . ?
C37 C36 C40 C41 151.37(14) . . . . ?
N3 C40 C41 C42 1.0(2) . . . . ?
C36 C40 C41 C42 -176.29(13) . . . . ?
C40 C41 C42 C43 -0.5(2) . . . . ?
C41 C42 C43 C44 -0.3(2) . . . . ?
C40 N3 C44 C43 0.0(2) . . . . ?
C42 C43 C44 N3 0.5(3) . . . . ?

_refine_diff_density_max         0.370
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.049



#===END
_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_ewc160007
_database_code_depnum_ccdc_archive 'CCDC 1519751'
_audit_update_record             
;
2016-11-28 deposited with the CCDC.
2017-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C70 H94 Mg2 N6,C4 H8 O'
_chemical_formula_sum            'C74 H102 Mg2 N6 O'
_chemical_formula_weight         1140.23

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 0.0010 '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 0.0060 0.0030 '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                   12.3525(7)
_cell_length_b                   12.4080(8)
_cell_length_c                   22.7369(14)
_cell_angle_alpha                101.488(3)
_cell_angle_beta                 92.550(3)
_cell_angle_gamma                93.804(3)
_cell_volume                     3401.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9965
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      25.44

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_F_000             1240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.079
_shelx_estimated_absorpt_T_min   0.992
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.6889
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Diamond beamline I19'
_diffrn_measurement_device_type  
'fixed-χ diffractometer with Pilatus 2M detector'
_diffrn_measurement_method       'narrow-frame ω and φ scans'
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            42336
_diffrn_reflns_av_unetI/netI     0.0974
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.604
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        24.415
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             13767
_reflns_number_gt                9222
_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       'Diamond GDA'
_computing_cell_refinement       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL-2014/7 and local programs'
_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)+(0.0568P)²+0.3543P] 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         13767
_refine_ls_number_parameters     768
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0561
_refine_ls_wR_factor_ref         0.1595
_refine_ls_wR_factor_gt          0.1421
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_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
Mg1 Mg 0.71785(5) 0.85022(5) 0.18704(3) 0.02405(16) Uani 1 1 d . . . . .
Mg2 Mg 0.71245(5) 0.64908(5) 0.32748(3) 0.02366(16) Uani 1 1 d . . . . .
N1 N 0.64997(13) 1.00319(12) 0.19611(7) 0.0248(4) Uani 1 1 d . . . . .
N2 N 0.76277(13) 0.85375(12) 0.09938(7) 0.0252(4) Uani 1 1 d . . . . .
C1 C 0.57298(17) 1.03783(15) 0.24146(9) 0.0286(5) Uani 1 1 d . . . . .
C2 C 0.61372(19) 1.09805(16) 0.29896(9) 0.0332(5) Uani 1 1 d . . . . .
C3 C 0.5371(2) 1.13428(18) 0.34134(10) 0.0418(6) Uani 1 1 d . . . . .
H3 H 0.5619 1.1771 0.3796 0.050 Uiso 1 1 calc R U . . .
C4 C 0.4267(2) 1.10893(19) 0.32849(11) 0.0471(6) Uani 1 1 d . . . . .
H4 H 0.3767 1.1339 0.3579 0.057 Uiso 1 1 calc R U . . .
C5 C 0.3888(2) 1.04734(19) 0.27289(11) 0.0421(6) Uani 1 1 d . . . . .
H5 H 0.3130 1.0290 0.2649 0.051 Uiso 1 1 calc R U . . .
C6 C 0.46055(17) 1.01132(17) 0.22792(10) 0.0330(5) Uani 1 1 d . . . . .
C7 C 0.73523(19) 1.12468(16) 0.31488(10) 0.0358(5) Uani 1 1 d . . . . .
H7 H 0.7740 1.0645 0.2905 0.043 Uiso 1 1 calc R U . . .
C8 C 0.7783(2) 1.23359(17) 0.29910(11) 0.0412(6) Uani 1 1 d . . . . .
H8A H 0.7716 1.2273 0.2554 0.062 Uiso 1 1 calc R U . . .
H8B H 0.8548 1.2497 0.3133 0.062 Uiso 1 1 calc R U . . .
H8C H 0.7359 1.2933 0.3185 0.062 Uiso 1 1 calc R U . . .
C9 C 0.7667(2) 1.12805(18) 0.38166(10) 0.0466(6) Uani 1 1 d . . . . .
H9A H 0.7393 1.1933 0.4065 0.070 Uiso 1 1 calc R U . . .
H9B H 0.8460 1.1316 0.3877 0.070 Uiso 1 1 calc R U . . .
H9C H 0.7348 1.0614 0.3932 0.070 Uiso 1 1 calc R U . . .
C10 C 0.41482(18) 0.94719(18) 0.16641(11) 0.0389(5) Uani 1 1 d . . . . .
H10 H 0.4764 0.9340 0.1394 0.047 Uiso 1 1 calc R U . . .
C11 C 0.3323(2) 1.0124(2) 0.13758(13) 0.0566(7) Uani 1 1 d . . . . .
H11A H 0.2683 1.0205 0.1616 0.085 Uiso 1 1 calc R U . . .
H11B H 0.3103 0.9726 0.0967 0.085 Uiso 1 1 calc R U . . .
H11C H 0.3660 1.0855 0.1362 0.085 Uiso 1 1 calc R U . . .
C12 C 0.3589(2) 0.83418(19) 0.17090(12) 0.0466(6) Uani 1 1 d . . . . .
H12A H 0.4099 0.7930 0.1903 0.070 Uiso 1 1 calc R U . . .
H12B H 0.3364 0.7923 0.1305 0.070 Uiso 1 1 calc R U . . .
H12C H 0.2950 0.8456 0.1948 0.070 Uiso 1 1 calc R U . . .
C13 C 0.61385(18) 1.17768(16) 0.16410(10) 0.0327(5) Uani 1 1 d . . . . .
H13A H 0.5397 1.1601 0.1459 0.049 Uiso 1 1 calc R U . . .
H13B H 0.6533 1.2282 0.1430 0.049 Uiso 1 1 calc R U . . .
H13C H 0.6111 1.2128 0.2066 0.049 Uiso 1 1 calc R U . . .
C14 C 0.67197(16) 1.07208(15) 0.15913(9) 0.0257(4) Uani 1 1 d . . . . .
C15 C 0.74299(16) 1.05107(15) 0.11117(9) 0.0275(4) Uani 1 1 d . . . . .
H15 H 0.7704 1.1145 0.0975 0.033 Uiso 1 1 calc R U . . .
C16 C 0.77865(16) 0.95050(15) 0.08102(9) 0.0259(4) Uani 1 1 d . . . . .
C17 C 0.83403(18) 0.95345(17) 0.02317(9) 0.0337(5) Uani 1 1 d . . . . .
H17A H 0.9061 0.9256 0.0257 0.050 Uiso 1 1 calc R U . . .
H17B H 0.8415 1.0295 0.0171 0.050 Uiso 1 1 calc R U . . .
H17C H 0.7902 0.9071 -0.0107 0.050 Uiso 1 1 calc R U . . .
C18 C 0.76795(16) 0.75315(15) 0.05451(9) 0.0257(4) Uani 1 1 d . . . . .
C19 C 0.86473(17) 0.69840(16) 0.04624(9) 0.0301(5) Uani 1 1 d . . . . .
C20 C 0.86224(19) 0.59861(17) 0.00367(10) 0.0369(5) Uani 1 1 d . . . . .
H20 H 0.9265 0.5606 -0.0016 0.044 Uiso 1 1 calc R U . . .
C21 C 0.76816(19) 0.55461(17) -0.03069(10) 0.0365(5) Uani 1 1 d . . . . .
H21 H 0.7684 0.4879 -0.0596 0.044 Uiso 1 1 calc R U . . .
C22 C 0.67346(18) 0.60914(16) -0.02236(9) 0.0330(5) Uani 1 1 d . . . . .
H22 H 0.6092 0.5789 -0.0460 0.040 Uiso 1 1 calc R U . . .
C23 C 0.67059(17) 0.70786(15) 0.02015(9) 0.0289(5) Uani 1 1 d . . . . .
C24 C 0.97139(17) 0.74275(17) 0.08237(10) 0.0356(5) Uani 1 1 d . . . . .
H24 H 0.9622 0.8198 0.1040 0.043 Uiso 1 1 calc R U . . .
C25 C 1.06847(19) 0.7471(2) 0.04205(12) 0.0475(6) Uani 1 1 d . . . . .
H25A H 1.0846 0.6719 0.0239 0.071 Uiso 1 1 calc R U . . .
H25B H 1.1323 0.7853 0.0664 0.071 Uiso 1 1 calc R U . . .
H25C H 1.0500 0.7869 0.0103 0.071 Uiso 1 1 calc R U . . .
C26 C 0.9961(2) 0.67338(19) 0.13020(11) 0.0464(6) Uani 1 1 d . . . . .
H26A H 0.9350 0.6730 0.1562 0.070 Uiso 1 1 calc R U . . .
H26B H 1.0622 0.7056 0.1545 0.070 Uiso 1 1 calc R U . . .
H26C H 1.0068 0.5976 0.1101 0.070 Uiso 1 1 calc R U . . .
C27 C 0.56343(17) 0.76264(16) 0.02893(10) 0.0324(5) Uani 1 1 d . . . . .
H27 H 0.5668 0.8069 0.0709 0.039 Uiso 1 1 calc R U . . .
C28 C 0.5480(2) 0.84237(19) -0.01391(12) 0.0493(6) Uani 1 1 d . . . . .
H28A H 0.6053 0.9028 -0.0047 0.074 Uiso 1 1 calc R U . . .
H28B H 0.4769 0.8725 -0.0089 0.074 Uiso 1 1 calc R U . . .
H28C H 0.5521 0.8028 -0.0555 0.074 Uiso 1 1 calc R U . . .
C29 C 0.46387(19) 0.67914(19) 0.02167(12) 0.0451(6) Uani 1 1 d . . . . .
H29A H 0.4549 0.6385 -0.0201 0.068 Uiso 1 1 calc R U . . .
H29B H 0.3988 0.7183 0.0320 0.068 Uiso 1 1 calc R U . . .
H29C H 0.4744 0.6273 0.0484 0.068 Uiso 1 1 calc R U . . .
N3 N 0.56784(13) 0.58000(12) 0.35471(7) 0.0244(4) Uani 1 1 d . . . . .
N4 N 0.80133(13) 0.60076(12) 0.39675(7) 0.0243(4) Uani 1 1 d . . . . .
C30 C 0.46856(15) 0.61854(15) 0.33290(9) 0.0257(4) Uani 1 1 d . . . . .
C31 C 0.44049(16) 0.72498(15) 0.36122(9) 0.0272(4) Uani 1 1 d . . . . .
C32 C 0.35084(17) 0.76838(17) 0.33734(10) 0.0342(5) Uani 1 1 d . . . . .
H32 H 0.3318 0.8399 0.3554 0.041 Uiso 1 1 calc R U . . .
C33 C 0.28940(18) 0.70848(17) 0.28765(11) 0.0367(5) Uani 1 1 d . . . . .
H33 H 0.2283 0.7387 0.2721 0.044 Uiso 1 1 calc R U . . .
C34 C 0.31703(17) 0.60413(17) 0.26039(10) 0.0356(5) Uani 1 1 d . . . . .
H34 H 0.2741 0.5640 0.2264 0.043 Uiso 1 1 calc R U . . .
C35 C 0.40708(16) 0.55660(16) 0.28198(10) 0.0306(5) Uani 1 1 d . . . . .
C36 C 0.50457(18) 0.78999(15) 0.41764(9) 0.0317(5) Uani 1 1 d . . . . .
H36 H 0.5803 0.7661 0.4161 0.038 Uiso 1 1 calc R U . . .
C37 C 0.4581(2) 0.7625(2) 0.47478(11) 0.0514(7) Uani 1 1 d . . . . .
H37A H 0.3836 0.7850 0.4778 0.077 Uiso 1 1 calc R U . . .
H37B H 0.5032 0.8021 0.5100 0.077 Uiso 1 1 calc R U . . .
H37C H 0.4578 0.6829 0.4730 0.077 Uiso 1 1 calc R U . . .
C38 C 0.5126(2) 0.91548(17) 0.42102(11) 0.0402(5) Uani 1 1 d . . . . .
H38A H 0.5368 0.9312 0.3829 0.060 Uiso 1 1 calc R U . . .
H38B H 0.5650 0.9514 0.4538 0.060 Uiso 1 1 calc R U . . .
H38C H 0.4411 0.9436 0.4285 0.060 Uiso 1 1 calc R U . . .
C39 C 0.43299(19) 0.44115(18) 0.24966(10) 0.0400(5) Uani 1 1 d . . . . .
H39 H 0.5051 0.4251 0.2663 0.048 Uiso 1 1 calc R U . . .
C40 C 0.3464(2) 0.35082(18) 0.25972(12) 0.0549(7) Uani 1 1 d . . . . .
H40A H 0.3403 0.3551 0.3029 0.082 Uiso 1 1 calc R U . . .
H40B H 0.3683 0.2779 0.2412 0.082 Uiso 1 1 calc R U . . .
H40C H 0.2759 0.3625 0.2414 0.082 Uiso 1 1 calc R U . . .
C41 C 0.4391(2) 0.4329(2) 0.18162(11) 0.0454(6) Uani 1 1 d . . . . .
H41A H 0.3662 0.4363 0.1635 0.068 Uiso 1 1 calc R U . . .
H41B H 0.4680 0.3630 0.1637 0.068 Uiso 1 1 calc R U . . .
H41C H 0.4869 0.4944 0.1742 0.068 Uiso 1 1 calc R U . . .
C42 C 0.45740(17) 0.45499(17) 0.40665(10) 0.0351(5) Uani 1 1 d . . . . .
H42A H 0.3968 0.4890 0.3901 0.053 Uiso 1 1 calc R U . . .
H42B H 0.4555 0.4680 0.4505 0.053 Uiso 1 1 calc R U . . .
H42C H 0.4511 0.3754 0.3902 0.053 Uiso 1 1 calc R U . . .
C43 C 0.56470(16) 0.50571(15) 0.38971(9) 0.0270(4) Uani 1 1 d . . . . .
C44 C 0.65886(17) 0.46883(15) 0.41533(9) 0.0284(5) Uani 1 1 d . . . . .
H44 H 0.6473 0.4029 0.4302 0.034 Uiso 1 1 calc R U . . .
C45 C 0.76660(17) 0.51557(15) 0.42188(9) 0.0265(4) Uani 1 1 d . . . . .
C46 C 0.84641(18) 0.46471(16) 0.45930(10) 0.0331(5) Uani 1 1 d . . . . .
H46A H 0.8972 0.4242 0.4329 0.050 Uiso 1 1 calc R U . . .
H46B H 0.8065 0.4140 0.4801 0.050 Uiso 1 1 calc R U . . .
H46C H 0.8870 0.5232 0.4890 0.050 Uiso 1 1 calc R U . . .
C47 C 0.90432(16) 0.66028(15) 0.42069(9) 0.0252(4) Uani 1 1 d . . . . .
C48 C 0.90322(17) 0.75038(15) 0.47082(9) 0.0279(4) Uani 1 1 d . . . . .
C49 C 1.00231(17) 0.81057(16) 0.49241(9) 0.0316(5) Uani 1 1 d . . . . .
H49 H 1.0033 0.8704 0.5259 0.038 Uiso 1 1 calc R U . . .
C50 C 1.09850(18) 0.78441(17) 0.46590(10) 0.0337(5) Uani 1 1 d . . . . .
H50 H 1.1645 0.8264 0.4810 0.040 Uiso 1 1 calc R U . . .
C51 C 1.09843(17) 0.69658(16) 0.41705(9) 0.0318(5) Uani 1 1 d . . . . .
H51 H 1.1647 0.6795 0.3989 0.038 Uiso 1 1 calc R U . . .
C52 C 1.00227(16) 0.63300(15) 0.39419(9) 0.0271(4) Uani 1 1 d . . . . .
C53 C 0.79792(18) 0.78135(16) 0.50062(10) 0.0339(5) Uani 1 1 d . . . . .
H53 H 0.7363 0.7494 0.4709 0.041 Uiso 1 1 calc R U . . .
C54 C 0.7885(2) 0.90694(17) 0.51718(10) 0.0401(5) Uani 1 1 d . . . . .
H54A H 0.8441 0.9401 0.5489 0.060 Uiso 1 1 calc R U . . .
H54B H 0.7163 0.9215 0.5316 0.060 Uiso 1 1 calc R U . . .
H54C H 0.7993 0.9390 0.4816 0.060 Uiso 1 1 calc R U . . .
C55 C 0.7841(2) 0.7303(2) 0.55629(12) 0.0536(7) Uani 1 1 d . . . . .
H55A H 0.7867 0.6501 0.5449 0.080 Uiso 1 1 calc R U . . .
H55B H 0.7140 0.7475 0.5729 0.080 Uiso 1 1 calc R U . . .
H55C H 0.8429 0.7607 0.5866 0.080 Uiso 1 1 calc R U . . .
C56 C 1.00467(17) 0.53881(16) 0.33998(9) 0.0317(5) Uani 1 1 d . . . . .
H56 H 0.9346 0.4923 0.3369 0.038 Uiso 1 1 calc R U . . .
C57 C 1.01155(18) 0.58496(18) 0.28183(10) 0.0360(5) Uani 1 1 d . . . . .
H57A H 0.9494 0.6285 0.2776 0.054 Uiso 1 1 calc R U . . .
H57B H 1.0105 0.5237 0.2471 0.054 Uiso 1 1 calc R U . . .
H57C H 1.0792 0.6319 0.2839 0.054 Uiso 1 1 calc R U . . .
C58 C 1.0979(2) 0.4642(2) 0.34585(11) 0.0465(6) Uani 1 1 d . . . . .
H58A H 1.1679 0.5071 0.3472 0.070 Uiso 1 1 calc R U . . .
H58B H 1.0930 0.4025 0.3112 0.070 Uiso 1 1 calc R U . . .
H58C H 1.0922 0.4355 0.3829 0.070 Uiso 1 1 calc R U . . .
N5 N 0.85446(13) 0.87886(12) 0.24953(7) 0.0264(4) Uani 1 1 d . . . . .
C59 C 0.94958(17) 0.91630(16) 0.22966(10) 0.0324(5) Uani 1 1 d . . . . .
H59 H 0.9484 0.9298 0.1900 0.039 Uiso 1 1 calc R U . . .
C60 C 1.04674(18) 0.93587(18) 0.26293(10) 0.0364(5) Uani 1 1 d . . . . .
H60 H 1.1109 0.9614 0.2468 0.044 Uiso 1 1 calc R U . . .
C61 C 1.04790(18) 0.91675(17) 0.32180(10) 0.0362(5) Uani 1 1 d . . . . .
H61 H 1.1138 0.9277 0.3462 0.043 Uiso 1 1 calc R U . . .
C62 C 0.95277(17) 0.88207(15) 0.34373(10) 0.0315(5) Uani 1 1 d . . . . .
H62 H 0.9535 0.8704 0.3838 0.038 Uiso 1 1 calc R U . . .
C63 C 0.85307(16) 0.86321(14) 0.30806(9) 0.0249(4) Uani 1 1 d . . . . .
C64 C 0.75202(16) 0.82815(15) 0.33142(9) 0.0269(4) Uani 1 1 d . . . . .
H64A H 0.6919 0.8552 0.3095 0.032 Uiso 1 1 calc R U . . .
H64B H 0.7521 0.8663 0.3740 0.032 Uiso 1 1 calc R U . . .
N6 N 0.71911(13) 0.56462(12) 0.23651(7) 0.0267(4) Uani 1 1 d . . . . .
C65 C 0.77405(17) 0.47149(15) 0.22890(10) 0.0309(5) Uani 1 1 d . . . . .
H65 H 0.7986 0.4476 0.2640 0.037 Uiso 1 1 calc R U . . .
C66 C 0.79672(18) 0.40945(16) 0.17413(10) 0.0352(5) Uani 1 1 d . . . . .
H66 H 0.8366 0.3459 0.1715 0.042 Uiso 1 1 calc R U . . .
C67 C 0.75846(19) 0.44405(16) 0.12228(10) 0.0363(5) Uani 1 1 d . . . . .
H67 H 0.7720 0.4039 0.0835 0.044 Uiso 1 1 calc R U . . .
C68 C 0.70138(18) 0.53632(15) 0.12817(9) 0.0320(5) Uani 1 1 d . . . . .
H68 H 0.6751 0.5591 0.0931 0.038 Uiso 1 1 calc R U . . .
C69 C 0.68056(16) 0.59891(14) 0.18584(9) 0.0249(4) Uani 1 1 d . . . . .
C70 C 0.61994(16) 0.69655(15) 0.19163(9) 0.0276(4) Uani 1 1 d . . . . .
H70A H 0.5851 0.7074 0.2305 0.033 Uiso 1 1 calc R U . . .
H70B H 0.5613 0.6833 0.1593 0.033 Uiso 1 1 calc R U . . .
O1 O 1.02788(16) 0.30395(14) 0.20049(8) 0.0588(5) Uani 1 1 d . . . . .
C71 C 1.0795(2) 0.3385(2) 0.15062(12) 0.0494(6) Uani 1 1 d . . . . .
H71A H 1.1348 0.4005 0.1655 0.059 Uiso 1 1 calc R U . . .
H71B H 1.0249 0.3626 0.1237 0.059 Uiso 1 1 calc R U . . .
C72 C 1.1319(2) 0.23968(19) 0.11769(12) 0.0499(6) Uani 1 1 d . . . . .
H72A H 1.2070 0.2372 0.1341 0.060 Uiso 1 1 calc R U . . .
H72B H 1.1330 0.2394 0.0741 0.060 Uiso 1 1 calc R U . . .
C73 C 1.0576(2) 0.1442(2) 0.12953(12) 0.0520(7) Uani 1 1 d . . . . .
H73A H 0.9913 0.1307 0.1022 0.062 Uiso 1 1 calc R U . . .
H73B H 1.0956 0.0755 0.1255 0.062 Uiso 1 1 calc R U . . .
C74 C 1.0317(2) 0.1876(2) 0.19398(13) 0.0577(7) Uani 1 1 d . . . . .
H74A H 0.9608 0.1537 0.2025 0.069 Uiso 1 1 calc R U . . .
H74B H 1.0885 0.1706 0.2221 0.069 Uiso 1 1 calc 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 2.1021(16) . ?
Mg1 N2 2.1007(17) . ?
Mg1 N5 2.1208(17) . ?
Mg1 C70 2.2121(19) . ?
Mg2 N3 2.1013(17) . ?
Mg2 N4 2.0869(16) . ?
Mg2 C64 2.2263(18) . ?
Mg2 N6 2.1321(18) . ?
N1 C1 1.455(3) . ?
N1 C14 1.337(2) . ?
N2 C16 1.353(2) . ?
N2 C18 1.453(2) . ?
C1 C2 1.423(3) . ?
C1 C6 1.412(3) . ?
C2 C3 1.411(3) . ?
C2 C7 1.527(3) . ?
C3 H3 0.950 . ?
C3 C4 1.385(4) . ?
C4 H4 0.950 . ?
C4 C5 1.384(3) . ?
C5 H5 0.950 . ?
C5 C6 1.407(3) . ?
C6 C10 1.528(3) . ?
C7 H7 1.000 . ?
C7 C8 1.534(3) . ?
C7 C9 1.542(3) . ?
C8 H8A 0.980 . ?
C8 H8B 0.980 . ?
C8 H8C 0.980 . ?
C9 H9A 0.980 . ?
C9 H9B 0.980 . ?
C9 H9C 0.980 . ?
C10 H10 1.000 . ?
C10 C11 1.544(3) . ?
C10 C12 1.545(3) . ?
C11 H11A 0.980 . ?
C11 H11B 0.980 . ?
C11 H11C 0.980 . ?
C12 H12A 0.980 . ?
C12 H12B 0.980 . ?
C12 H12C 0.980 . ?
C13 H13A 0.980 . ?
C13 H13B 0.980 . ?
C13 H13C 0.980 . ?
C13 C14 1.522(3) . ?
C14 C15 1.424(3) . ?
C15 H15 0.950 . ?
C15 C16 1.407(3) . ?
C16 C17 1.515(3) . ?
C17 H17A 0.980 . ?
C17 H17B 0.980 . ?
C17 H17C 0.980 . ?
C18 C19 1.415(3) . ?
C18 C23 1.423(3) . ?
C19 C20 1.409(3) . ?
C19 C24 1.530(3) . ?
C20 H20 0.950 . ?
C20 C21 1.387(3) . ?
C21 H21 0.950 . ?
C21 C22 1.391(3) . ?
C22 H22 0.950 . ?
C22 C23 1.405(3) . ?
C23 C27 1.531(3) . ?
C24 H24 1.000 . ?
C24 C25 1.546(3) . ?
C24 C26 1.547(3) . ?
C25 H25A 0.980 . ?
C25 H25B 0.980 . ?
C25 H25C 0.980 . ?
C26 H26A 0.980 . ?
C26 H26B 0.980 . ?
C26 H26C 0.980 . ?
C27 H27 1.000 . ?
C27 C28 1.535(3) . ?
C27 C29 1.536(3) . ?
C28 H28A 0.980 . ?
C28 H28B 0.980 . ?
C28 H28C 0.980 . ?
C29 H29A 0.980 . ?
C29 H29B 0.980 . ?
C29 H29C 0.980 . ?
N3 C30 1.448(2) . ?
N3 C43 1.332(2) . ?
N4 C45 1.353(2) . ?
N4 C47 1.454(2) . ?
C30 C31 1.422(3) . ?
C30 C35 1.413(3) . ?
C31 C32 1.397(3) . ?
C31 C36 1.528(3) . ?
C32 H32 0.950 . ?
C32 C33 1.385(3) . ?
C33 H33 0.950 . ?
C33 C34 1.391(3) . ?
C34 H34 0.950 . ?
C34 C35 1.407(3) . ?
C35 C39 1.535(3) . ?
C36 H36 1.000 . ?
C36 C37 1.533(3) . ?
C36 C38 1.540(3) . ?
C37 H37A 0.980 . ?
C37 H37B 0.980 . ?
C37 H37C 0.980 . ?
C38 H38A 0.980 . ?
C38 H38B 0.980 . ?
C38 H38C 0.980 . ?
C39 H39 1.000 . ?
C39 C40 1.555(3) . ?
C39 C41 1.536(3) . ?
C40 H40A 0.980 . ?
C40 H40B 0.980 . ?
C40 H40C 0.980 . ?
C41 H41A 0.980 . ?
C41 H41B 0.980 . ?
C41 H41C 0.980 . ?
C42 H42A 0.980 . ?
C42 H42B 0.980 . ?
C42 H42C 0.980 . ?
C42 C43 1.527(3) . ?
C43 C44 1.421(3) . ?
C44 H44 0.950 . ?
C44 C45 1.405(3) . ?
C45 C46 1.522(3) . ?
C46 H46A 0.980 . ?
C46 H46B 0.980 . ?
C46 H46C 0.980 . ?
C47 C48 1.430(3) . ?
C47 C52 1.407(3) . ?
C48 C49 1.406(3) . ?
C48 C53 1.530(3) . ?
C49 H49 0.950 . ?
C49 C50 1.385(3) . ?
C50 H50 0.950 . ?
C50 C51 1.392(3) . ?
C51 H51 0.950 . ?
C51 C52 1.400(3) . ?
C52 C56 1.523(3) . ?
C53 H53 1.000 . ?
C53 C54 1.542(3) . ?
C53 C55 1.535(3) . ?
C54 H54A 0.980 . ?
C54 H54B 0.980 . ?
C54 H54C 0.980 . ?
C55 H55A 0.980 . ?
C55 H55B 0.980 . ?
C55 H55C 0.980 . ?
C56 H56 1.000 . ?
C56 C57 1.545(3) . ?
C56 C58 1.543(3) . ?
C57 H57A 0.980 . ?
C57 H57B 0.980 . ?
C57 H57C 0.980 . ?
C58 H58A 0.980 . ?
C58 H58B 0.980 . ?
C58 H58C 0.980 . ?
N5 C59 1.363(3) . ?
N5 C63 1.383(2) . ?
C59 H59 0.950 . ?
C59 C60 1.371(3) . ?
C60 H60 0.950 . ?
C60 C61 1.405(3) . ?
C61 H61 0.950 . ?
C61 C62 1.373(3) . ?
C62 H62 0.950 . ?
C62 C63 1.424(3) . ?
C63 C64 1.452(3) . ?
C64 H64A 0.990 . ?
C64 H64B 0.990 . ?
N6 C65 1.364(3) . ?
N6 C69 1.381(2) . ?
C65 H65 0.950 . ?
C65 C66 1.378(3) . ?
C66 H66 0.950 . ?
C66 C67 1.406(3) . ?
C67 H67 0.950 . ?
C67 C68 1.371(3) . ?
C68 H68 0.950 . ?
C68 C69 1.428(3) . ?
C69 C70 1.453(3) . ?
C70 H70A 0.990 . ?
C70 H70B 0.990 . ?
O1 C71 1.448(3) . ?
O1 C74 1.425(3) . ?
C71 H71A 0.990 . ?
C71 H71B 0.990 . ?
C71 C72 1.505(3) . ?
C72 H72A 0.990 . ?
C72 H72B 0.990 . ?
C72 C73 1.524(3) . ?
C73 H73A 0.990 . ?
C73 H73B 0.990 . ?
C73 C74 1.514(4) . ?
C74 H74A 0.990 . ?
C74 H74B 0.990 . ?

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 92.44(6) . . ?
N1 Mg1 N5 105.00(6) . . ?
N1 Mg1 C70 122.28(7) . . ?
N2 Mg1 N5 111.80(7) . . ?
N2 Mg1 C70 112.21(7) . . ?
N5 Mg1 C70 111.61(7) . . ?
N3 Mg2 N4 90.56(6) . . ?
N3 Mg2 C64 125.19(7) . . ?
N3 Mg2 N6 103.42(6) . . ?
N4 Mg2 C64 109.11(7) . . ?
N4 Mg2 N6 120.86(7) . . ?
C64 Mg2 N6 108.08(7) . . ?
Mg1 N1 C1 121.75(12) . . ?
Mg1 N1 C14 121.86(14) . . ?
C1 N1 C14 116.35(16) . . ?
Mg1 N2 C16 120.84(13) . . ?
Mg1 N2 C18 121.70(11) . . ?
C16 N2 C18 117.21(16) . . ?
N1 C1 C2 118.58(18) . . ?
N1 C1 C6 119.96(18) . . ?
C2 C1 C6 121.5(2) . . ?
C1 C2 C3 117.4(2) . . ?
C1 C2 C7 122.12(19) . . ?
C3 C2 C7 120.4(2) . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.5(2) . . ?
H3 C3 C4 119.2 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.1(2) . . ?
H4 C4 C5 119.9 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.3(2) . . ?
H5 C5 C6 119.4 . . ?
C1 C6 C5 118.1(2) . . ?
C1 C6 C10 122.42(19) . . ?
C5 C6 C10 119.5(2) . . ?
C2 C7 H7 107.3 . . ?
C2 C7 C8 112.86(18) . . ?
C2 C7 C9 113.1(2) . . ?
H7 C7 C8 107.3 . . ?
H7 C7 C9 107.3 . . ?
C8 C7 C9 108.58(17) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10 108.3 . . ?
C6 C10 C11 111.5(2) . . ?
C6 C10 C12 111.35(19) . . ?
H10 C10 C11 108.3 . . ?
H10 C10 C12 108.3 . . ?
C11 C10 C12 108.83(19) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13A C13 C14 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H13B C13 C14 109.5 . . ?
H13C C13 C14 109.5 . . ?
N1 C14 C13 120.04(18) . . ?
N1 C14 C15 124.39(18) . . ?
C13 C14 C15 115.45(17) . . ?
C14 C15 H15 115.1 . . ?
C14 C15 C16 129.72(17) . . ?
H15 C15 C16 115.1 . . ?
N2 C16 C15 124.21(18) . . ?
N2 C16 C17 119.65(17) . . ?
C15 C16 C17 116.09(16) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 C19 121.94(17) . . ?
N2 C18 C23 117.78(18) . . ?
C19 C18 C23 120.23(17) . . ?
C18 C19 C20 118.68(19) . . ?
C18 C19 C24 122.44(18) . . ?
C20 C19 C24 118.87(19) . . ?
C19 C20 H20 119.2 . . ?
C19 C20 C21 121.5(2) . . ?
H20 C20 C21 119.2 . . ?
C20 C21 H21 120.3 . . ?
C20 C21 C22 119.38(19) . . ?
H21 C21 C22 120.3 . . ?
C21 C22 H22 119.2 . . ?
C21 C22 C23 121.6(2) . . ?
H22 C22 C23 119.2 . . ?
C18 C23 C22 118.55(19) . . ?
C18 C23 C27 121.92(17) . . ?
C22 C23 C27 119.52(18) . . ?
C19 C24 H24 107.8 . . ?
C19 C24 C25 112.61(19) . . ?
C19 C24 C26 110.58(17) . . ?
H24 C24 C25 107.8 . . ?
H24 C24 C26 107.8 . . ?
C25 C24 C26 110.2(2) . . ?
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 107.5 . . ?
C23 C27 C28 111.52(19) . . ?
C23 C27 C29 113.04(17) . . ?
H27 C27 C28 107.5 . . ?
H27 C27 C29 107.5 . . ?
C28 C27 C29 109.49(19) . . ?
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 . . ?
Mg2 N3 C30 115.53(11) . . ?
Mg2 N3 C43 123.73(13) . . ?
C30 N3 C43 120.74(16) . . ?
Mg2 N4 C45 122.68(13) . . ?
Mg2 N4 C47 120.19(11) . . ?
C45 N4 C47 117.12(15) . . ?
N3 C30 C31 117.56(17) . . ?
N3 C30 C35 121.00(17) . . ?
C31 C30 C35 121.21(18) . . ?
C30 C31 C32 118.64(18) . . ?
C30 C31 C36 121.10(17) . . ?
C32 C31 C36 120.24(18) . . ?
C31 C32 H32 119.6 . . ?
C31 C32 C33 120.9(2) . . ?
H32 C32 C33 119.6 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.2(2) . . ?
H33 C33 C34 119.9 . . ?
C33 C34 H34 119.2 . . ?
C33 C34 C35 121.6(2) . . ?
H34 C34 C35 119.2 . . ?
C30 C35 C34 117.55(19) . . ?
C30 C35 C39 123.63(18) . . ?
C34 C35 C39 118.83(18) . . ?
C31 C36 H36 107.2 . . ?
C31 C36 C37 111.31(18) . . ?
C31 C36 C38 113.21(17) . . ?
H36 C36 C37 107.2 . . ?
H36 C36 C38 107.2 . . ?
C37 C36 C38 110.52(18) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C39 H39 108.4 . . ?
C35 C39 C40 111.64(19) . . ?
C35 C39 C41 112.02(19) . . ?
H39 C39 C40 108.4 . . ?
H39 C39 C41 108.4 . . ?
C40 C39 C41 107.97(18) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42A C42 C43 109.5 . . ?
H42B C42 H42C 109.5 . . ?
H42B C42 C43 109.5 . . ?
H42C C42 C43 109.5 . . ?
N3 C43 C42 121.84(18) . . ?
N3 C43 C44 123.69(18) . . ?
C42 C43 C44 114.46(17) . . ?
C43 C44 H44 115.3 . . ?
C43 C44 C45 129.46(17) . . ?
H44 C44 C45 115.3 . . ?
N4 C45 C44 123.70(17) . . ?
N4 C45 C46 119.81(17) . . ?
C44 C45 C46 116.49(16) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N4 C47 C48 118.18(17) . . ?
N4 C47 C52 121.23(17) . . ?
C48 C47 C52 120.54(17) . . ?
C47 C48 C49 118.11(19) . . ?
C47 C48 C53 121.55(17) . . ?
C49 C48 C53 120.34(18) . . ?
C48 C49 H49 119.3 . . ?
C48 C49 C50 121.31(19) . . ?
H49 C49 C50 119.3 . . ?
C49 C50 H50 120.0 . . ?
C49 C50 C51 120.00(19) . . ?
H50 C50 C51 120.0 . . ?
C50 C51 H51 119.5 . . ?
C50 C51 C52 121.1(2) . . ?
H51 C51 C52 119.5 . . ?
C47 C52 C51 118.96(18) . . ?
C47 C52 C56 121.27(17) . . ?
C51 C52 C56 119.73(19) . . ?
C48 C53 H53 107.3 . . ?
C48 C53 C54 113.18(18) . . ?
C48 C53 C55 111.27(18) . . ?
H53 C53 C54 107.3 . . ?
H53 C53 C55 107.3 . . ?
C54 C53 C55 110.12(18) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C52 C56 H56 107.7 . . ?
C52 C56 C57 110.06(16) . . ?
C52 C56 C58 112.78(17) . . ?
H56 C56 C57 107.7 . . ?
H56 C56 C58 107.7 . . ?
C57 C56 C58 110.61(18) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Mg1 N5 C59 116.42(13) . . ?
Mg1 N5 C63 124.86(13) . . ?
C59 N5 C63 118.72(17) . . ?
N5 C59 H59 117.7 . . ?
N5 C59 C60 124.6(2) . . ?
H59 C59 C60 117.7 . . ?
C59 C60 H60 121.2 . . ?
C59 C60 C61 117.5(2) . . ?
H60 C60 C61 121.2 . . ?
C60 C61 H61 120.4 . . ?
C60 C61 C62 119.25(19) . . ?
H61 C61 C62 120.4 . . ?
C61 C62 H62 119.1 . . ?
C61 C62 C63 121.75(19) . . ?
H62 C62 C63 119.1 . . ?
N5 C63 C62 118.05(18) . . ?
N5 C63 C64 120.07(17) . . ?
C62 C63 C64 121.88(18) . . ?
Mg2 C64 C63 118.95(13) . . ?
Mg2 C64 H64A 107.6 . . ?
Mg2 C64 H64B 107.6 . . ?
C63 C64 H64A 107.6 . . ?
C63 C64 H64B 107.6 . . ?
H64A C64 H64B 107.0 . . ?
Mg2 N6 C65 115.00(13) . . ?
Mg2 N6 C69 126.64(13) . . ?
C65 N6 C69 118.20(17) . . ?
N6 C65 H65 117.5 . . ?
N6 C65 C66 124.98(19) . . ?
H65 C65 C66 117.5 . . ?
C65 C66 H66 121.4 . . ?
C65 C66 C67 117.3(2) . . ?
H66 C66 C67 121.4 . . ?
C66 C67 H67 120.3 . . ?
C66 C67 C68 119.4(2) . . ?
H67 C67 C68 120.3 . . ?
C67 C68 H68 119.2 . . ?
C67 C68 C69 121.56(19) . . ?
H68 C68 C69 119.2 . . ?
N6 C69 C68 118.59(18) . . ?
N6 C69 C70 120.25(17) . . ?
C68 C69 C70 121.16(18) . . ?
Mg1 C70 C69 114.89(14) . . ?
Mg1 C70 H70A 108.5 . . ?
Mg1 C70 H70B 108.5 . . ?
C69 C70 H70A 108.5 . . ?
C69 C70 H70B 108.5 . . ?
H70A C70 H70B 107.5 . . ?
C71 O1 C74 108.88(19) . . ?
O1 C71 H71A 110.5 . . ?
O1 C71 H71B 110.5 . . ?
O1 C71 C72 106.27(19) . . ?
H71A C71 H71B 108.7 . . ?
H71A C71 C72 110.5 . . ?
H71B C71 C72 110.5 . . ?
C71 C72 H72A 111.3 . . ?
C71 C72 H72B 111.3 . . ?
C71 C72 C73 102.2(2) . . ?
H72A C72 H72B 109.2 . . ?
H72A C72 C73 111.3 . . ?
H72B C72 C73 111.3 . . ?
C72 C73 H73A 111.6 . . ?
C72 C73 H73B 111.6 . . ?
C72 C73 C74 101.0(2) . . ?
H73A C73 H73B 109.4 . . ?
H73A C73 C74 111.6 . . ?
H73B C73 C74 111.6 . . ?
O1 C74 C73 106.4(2) . . ?
O1 C74 H74A 110.4 . . ?
O1 C74 H74B 110.4 . . ?
C73 C74 H74A 110.4 . . ?
C73 C74 H74B 110.4 . . ?
H74A C74 H74B 108.6 . . ?

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 90.28(18) . . . . ?
Mg1 N1 C1 C6 -89.61(19) . . . . ?
C14 N1 C1 C2 -92.2(2) . . . . ?
C14 N1 C1 C6 88.0(2) . . . . ?
N1 C1 C2 C3 177.63(17) . . . . ?
N1 C1 C2 C7 -1.6(3) . . . . ?
C6 C1 C2 C3 -2.5(3) . . . . ?
C6 C1 C2 C7 178.30(18) . . . . ?
C1 C2 C3 C4 2.4(3) . . . . ?
C7 C2 C3 C4 -178.42(19) . . . . ?
C2 C3 C4 C5 -0.4(3) . . . . ?
C3 C4 C5 C6 -1.4(3) . . . . ?
C4 C5 C6 C1 1.3(3) . . . . ?
C4 C5 C6 C10 -177.73(19) . . . . ?
N1 C1 C6 C5 -179.39(17) . . . . ?
N1 C1 C6 C10 -0.4(3) . . . . ?
C2 C1 C6 C5 0.7(3) . . . . ?
C2 C1 C6 C10 179.72(18) . . . . ?
C1 C2 C7 C8 88.8(2) . . . . ?
C1 C2 C7 C9 -147.44(18) . . . . ?
C3 C2 C7 C8 -90.4(2) . . . . ?
C3 C2 C7 C9 33.4(3) . . . . ?
C1 C6 C10 C11 -122.8(2) . . . . ?
C1 C6 C10 C12 115.4(2) . . . . ?
C5 C6 C10 C11 56.2(3) . . . . ?
C5 C6 C10 C12 -65.6(3) . . . . ?
Mg1 N1 C14 C13 174.97(13) . . . . ?
Mg1 N1 C14 C15 -0.8(3) . . . . ?
C1 N1 C14 C13 -2.6(2) . . . . ?
C1 N1 C14 C15 -178.38(18) . . . . ?
N1 C14 C15 C16 20.4(3) . . . . ?
C13 C14 C15 C16 -155.6(2) . . . . ?
Mg1 N2 C16 C15 -15.8(3) . . . . ?
Mg1 N2 C16 C17 166.76(14) . . . . ?
C18 N2 C16 C15 158.47(18) . . . . ?
C18 N2 C16 C17 -18.9(3) . . . . ?
C14 C15 C16 N2 -10.5(3) . . . . ?
C14 C15 C16 C17 167.0(2) . . . . ?
Mg1 N2 C18 C19 -91.2(2) . . . . ?
Mg1 N2 C18 C23 86.28(19) . . . . ?
C16 N2 C18 C19 94.5(2) . . . . ?
C16 N2 C18 C23 -88.0(2) . . . . ?
N2 C18 C19 C20 177.23(17) . . . . ?
N2 C18 C19 C24 -1.9(3) . . . . ?
C23 C18 C19 C20 -0.2(3) . . . . ?
C23 C18 C19 C24 -179.39(18) . . . . ?
C18 C19 C20 C21 1.2(3) . . . . ?
C24 C19 C20 C21 -179.61(19) . . . . ?
C19 C20 C21 C22 -1.0(3) . . . . ?
C20 C21 C22 C23 -0.1(3) . . . . ?
C21 C22 C23 C18 1.0(3) . . . . ?
C21 C22 C23 C27 -178.08(19) . . . . ?
N2 C18 C23 C22 -178.41(16) . . . . ?
N2 C18 C23 C27 0.7(3) . . . . ?
C19 C18 C23 C22 -0.9(3) . . . . ?
C19 C18 C23 C27 178.23(18) . . . . ?
C18 C19 C24 C25 -130.4(2) . . . . ?
C18 C19 C24 C26 105.9(2) . . . . ?
C20 C19 C24 C25 50.5(3) . . . . ?
C20 C19 C24 C26 -73.3(3) . . . . ?
C18 C23 C27 C28 92.3(2) . . . . ?
C18 C23 C27 C29 -143.9(2) . . . . ?
C22 C23 C27 C28 -88.7(2) . . . . ?
C22 C23 C27 C29 35.2(3) . . . . ?
Mg2 N3 C30 C31 -76.32(19) . . . . ?
Mg2 N3 C30 C35 98.28(18) . . . . ?
C43 N3 C30 C31 103.6(2) . . . . ?
C43 N3 C30 C35 -81.8(2) . . . . ?
N3 C30 C31 C32 173.98(17) . . . . ?
N3 C30 C31 C36 -7.7(3) . . . . ?
C35 C30 C31 C32 -0.6(3) . . . . ?
C35 C30 C31 C36 177.72(18) . . . . ?
C30 C31 C32 C33 0.9(3) . . . . ?
C36 C31 C32 C33 -177.40(19) . . . . ?
C31 C32 C33 C34 -0.6(3) . . . . ?
C32 C33 C34 C35 -0.1(3) . . . . ?
C33 C34 C35 C30 0.4(3) . . . . ?
C33 C34 C35 C39 -179.9(2) . . . . ?
N3 C30 C35 C34 -174.47(17) . . . . ?
N3 C30 C35 C39 5.9(3) . . . . ?
C31 C30 C35 C34 -0.1(3) . . . . ?
C31 C30 C35 C39 -179.70(19) . . . . ?
C30 C31 C36 C37 -88.6(2) . . . . ?
C30 C31 C36 C38 146.20(19) . . . . ?
C32 C31 C36 C37 89.7(2) . . . . ?
C32 C31 C36 C38 -35.5(3) . . . . ?
C30 C35 C39 C40 109.9(2) . . . . ?
C30 C35 C39 C41 -128.9(2) . . . . ?
C34 C35 C39 C40 -69.8(3) . . . . ?
C34 C35 C39 C41 51.5(3) . . . . ?
Mg2 N3 C43 C42 -177.95(14) . . . . ?
Mg2 N3 C43 C44 3.5(3) . . . . ?
C30 N3 C43 C42 2.1(3) . . . . ?
C30 N3 C43 C44 -176.44(18) . . . . ?
N3 C43 C44 C45 16.0(3) . . . . ?
C42 C43 C44 C45 -162.7(2) . . . . ?
Mg2 N4 C45 C44 -16.2(3) . . . . ?
Mg2 N4 C45 C46 163.38(14) . . . . ?
C47 N4 C45 C44 162.87(18) . . . . ?
C47 N4 C45 C46 -17.6(3) . . . . ?
C43 C44 C45 N4 -8.8(3) . . . . ?
C43 C44 C45 C46 171.7(2) . . . . ?
Mg2 N4 C47 C48 91.26(18) . . . . ?
Mg2 N4 C47 C52 -86.52(19) . . . . ?
C45 N4 C47 C48 -87.8(2) . . . . ?
C45 N4 C47 C52 94.4(2) . . . . ?
N4 C47 C48 C49 -177.54(16) . . . . ?
N4 C47 C48 C53 2.5(3) . . . . ?
C52 C47 C48 C49 0.3(3) . . . . ?
C52 C47 C48 C53 -179.70(17) . . . . ?
C47 C48 C49 C50 0.5(3) . . . . ?
C53 C48 C49 C50 -179.60(18) . . . . ?
C48 C49 C50 C51 -0.4(3) . . . . ?
C49 C50 C51 C52 -0.4(3) . . . . ?
C50 C51 C52 C47 1.1(3) . . . . ?
C50 C51 C52 C56 178.88(17) . . . . ?
N4 C47 C52 C51 176.70(16) . . . . ?
N4 C47 C52 C56 -1.0(3) . . . . ?
C48 C47 C52 C51 -1.0(3) . . . . ?
C48 C47 C52 C56 -178.74(17) . . . . ?
C47 C48 C53 C54 -138.68(19) . . . . ?
C47 C48 C53 C55 96.7(2) . . . . ?
C49 C48 C53 C54 41.4(3) . . . . ?
C49 C48 C53 C55 -83.3(2) . . . . ?
C47 C52 C56 C57 100.8(2) . . . . ?
C47 C52 C56 C58 -135.1(2) . . . . ?
C51 C52 C56 C57 -76.9(2) . . . . ?
C51 C52 C56 C58 47.2(3) . . . . ?
Mg1 N5 C59 C60 -177.76(17) . . . . ?
C63 N5 C59 C60 2.8(3) . . . . ?
N5 C59 C60 C61 -0.5(3) . . . . ?
C59 C60 C61 C62 -1.4(3) . . . . ?
C60 C61 C62 C63 1.0(3) . . . . ?
Mg1 N5 C63 C62 177.59(13) . . . . ?
Mg1 N5 C63 C64 -2.2(2) . . . . ?
C59 N5 C63 C62 -3.0(3) . . . . ?
C59 N5 C63 C64 177.25(17) . . . . ?
C61 C62 C63 N5 1.2(3) . . . . ?
C61 C62 C63 C64 -179.05(18) . . . . ?
N5 C63 C64 Mg2 94.40(18) . . . . ?
C62 C63 C64 Mg2 -85.4(2) . . . . ?
Mg2 N6 C65 C66 -174.05(16) . . . . ?
C69 N6 C65 C66 1.6(3) . . . . ?
N6 C65 C66 C67 -1.2(3) . . . . ?
C65 C66 C67 C68 0.1(3) . . . . ?
C66 C67 C68 C69 0.6(3) . . . . ?
Mg2 N6 C69 C68 174.20(13) . . . . ?
Mg2 N6 C69 C70 -6.0(2) . . . . ?
C65 N6 C69 C68 -0.9(3) . . . . ?
C65 N6 C69 C70 178.95(17) . . . . ?
C67 C68 C69 N6 -0.1(3) . . . . ?
C67 C68 C69 C70 -179.97(18) . . . . ?
N6 C69 C70 Mg1 95.74(18) . . . . ?
C68 C69 C70 Mg1 -84.4(2) . . . . ?
C74 O1 C71 C72 -8.9(3) . . . . ?
O1 C71 C72 C73 29.8(3) . . . . ?
C71 C72 C73 C74 -38.1(3) . . . . ?
C71 O1 C74 C73 -16.2(3) . . . . ?
C72 C73 C74 O1 34.0(3) . . . . ?

_refine_diff_density_max         0.432
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.056


_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_iain2
_database_code_depnum_ccdc_archive 'CCDC 1519748'
_audit_update_record             
;
2016-11-28 deposited with the CCDC.
2017-01-06 downloaded from the CCDC.
;

_audit_creation_date             2013-03-22T11:29:21-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C73 H96 Mg2 N8'
_chemical_formula_sum            'C73 H96 Mg2 N8'
_chemical_formula_weight         1134.2
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7648(8)
_cell_length_b                   12.8654(11)
_cell_length_c                   13.4034(12)
_cell_angle_alpha                96.729(7)
_cell_angle_beta                 109.851(8)
_cell_angle_gamma                103.994(7)
_cell_volume                     1653.3(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    4313
_cell_measurement_theta_min      3.0469
_cell_measurement_theta_max      28.8689
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            'light brown'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             614
_exptl_special_details           
;
data was treated as twinned by a 180 degree rotation about the 0 -1 1 axis and an hklf5 formatted reflection file was created
BASF refined to 0.32765
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.084
_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_absorpt_correction_T_min  0.94809
_exptl_absorpt_correction_T_max  1.00000

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_detector_area_resol_mean 16.0727
_diffrn_orient_matrix_UB_11      0.0264562000
_diffrn_orient_matrix_UB_12      0.0580875000
_diffrn_orient_matrix_UB_13      0.0152468000
_diffrn_orient_matrix_UB_21      -0.0333240000
_diffrn_orient_matrix_UB_22      0.0032249000
_diffrn_orient_matrix_UB_23      -0.0546674000
_diffrn_orient_matrix_UB_31      -0.0598969000
_diffrn_orient_matrix_UB_32      0.0023320000
_diffrn_orient_matrix_UB_33      0.0101485000
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0772
_diffrn_reflns_number            13766
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         27
_diffrn_reflns_theta_full        27
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_reflns_number_total             13766
_reflns_number_gt                9992
_reflns_threshold_expression     I>2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_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_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_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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 > 2σ(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.
 The data was treated as twinned by a 180 degree rotation about the 0 -1 1 axis
 and an hklf5 formatted reflection file was created., Twin
;
_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)+(0.1074P)²+1.4283P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         13766
_refine_ls_number_parameters     406
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.1062
_refine_ls_R_factor_gt           0.0776
_refine_ls_wR_factor_ref         0.24
_refine_ls_wR_factor_gt          0.2137
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.081

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 -0.16663(9) 0.89766(7) 0.89378(7) 0.0150(2) Uani 1 1 d . . .
N1 N -0.3109(2) 0.76906(17) 0.90887(16) 0.0167(5) Uani 1 1 d . . .
N2 N -0.2994(2) 0.90569(17) 0.74534(16) 0.0157(5) Uani 1 1 d . . .
N3 N 0.1584(2) 0.96753(17) 0.99580(16) 0.0153(5) Uani 1 1 d . . .
N4 N 0.1907(3) 0.8045(2) 0.8581(2) 0.0392(7) Uani 1 1 d . . .
C1 C -0.2488(3) 0.9562(2) 0.6706(2) 0.0182(6) Uani 1 1 d . . .
C2 C -0.2250(3) 1.0688(2) 0.6746(2) 0.0204(6) Uani 1 1 d . . .
C3 C -0.1728(3) 1.1138(3) 0.6021(2) 0.0264(7) Uani 1 1 d . . .
H3 H -0.1545 1.1903 0.605 0.032 Uiso 1 1 calc R . .
C4 C -0.1475(3) 1.0493(3) 0.5264(2) 0.0312(8) Uani 1 1 d . . .
H4 H -0.1137 1.0811 0.4766 0.037 Uiso 1 1 calc R . .
C5 C -0.1712(3) 0.9385(3) 0.5229(2) 0.0303(8) Uani 1 1 d . . .
H5 H -0.1542 0.8946 0.4699 0.036 Uiso 1 1 calc R . .
C6 C -0.2192(3) 0.8900(2) 0.5949(2) 0.0225(6) Uani 1 1 d . . .
C7 C -0.2525(3) 1.1431(2) 0.7557(2) 0.0209(6) Uani 1 1 d . . .
H7 H -0.3051 1.0957 0.7911 0.025 Uiso 1 1 calc R . .
C8 C -0.1176(3) 1.2180(2) 0.8444(2) 0.0322(7) Uani 1 1 d . . .
H8A H -0.0614 1.1732 0.8798 0.048 Uiso 1 1 calc R . .
H8B H -0.1387 1.2611 0.8984 0.048 Uiso 1 1 calc R . .
H8C H -0.0663 1.2676 0.812 0.048 Uiso 1 1 calc R . .
C9 C -0.3401(3) 1.2136(3) 0.7009(3) 0.0331(8) Uani 1 1 d . . .
H9A H -0.2894 1.2624 0.6675 0.05 Uiso 1 1 calc R . .
H9B H -0.3595 1.2575 0.7555 0.05 Uiso 1 1 calc R . .
H9C H -0.4276 1.1658 0.6449 0.05 Uiso 1 1 calc R . .
C10 C -0.2433(3) 0.7679(2) 0.5909(2) 0.0301(7) Uani 1 1 d . . .
H10 H -0.2315 0.7567 0.6657 0.036 Uiso 1 1 calc R . .
C11 C -0.3888(4) 0.6995(3) 0.5152(3) 0.0471(9) Uani 1 1 d . . .
H11A H -0.4559 0.7189 0.5423 0.071 Uiso 1 1 calc R . .
H11B H -0.3976 0.6215 0.5121 0.071 Uiso 1 1 calc R . .
H11C H -0.4068 0.7141 0.4422 0.071 Uiso 1 1 calc R . .
C12 C -0.1372(4) 0.7256(3) 0.5592(3) 0.0499(11) Uani 1 1 d . . .
H12A H -0.1489 0.7325 0.4848 0.075 Uiso 1 1 calc R . .
H12B H -0.1517 0.6484 0.5636 0.075 Uiso 1 1 calc R . .
H12C H -0.0434 0.7691 0.6091 0.075 Uiso 1 1 calc R . .
C13 C -0.4356(3) 0.8726(2) 0.7200(2) 0.0195(6) Uani 1 1 d . . .
C14 C -0.5318(3) 0.9037(2) 0.6237(2) 0.0267(7) Uani 1 1 d . . .
H14A H -0.5234 0.9817 0.6422 0.04 Uiso 1 1 calc R . .
H14B H -0.6276 0.8596 0.6058 0.04 Uiso 1 1 calc R . .
H14C H -0.5064 0.8897 0.5608 0.04 Uiso 1 1 calc R . .
C15 C -0.5003(3) 0.8083(2) 0.7762(2) 0.0196(6) Uani 1 1 d . . .
H15 H -0.5957 0.8015 0.7575 0.024 Uiso 1 1 calc R . .
C16 C -0.4454(3) 0.7523(2) 0.8561(2) 0.0191(6) Uani 1 1 d . . .
C17 C -0.5516(3) 0.6673(2) 0.8776(2) 0.0291(7) Uani 1 1 d . . .
H17A H -0.5408 0.5947 0.8601 0.044 Uiso 1 1 calc R . .
H17B H -0.6448 0.6671 0.8323 0.044 Uiso 1 1 calc R . .
H17C H -0.538 0.6849 0.9544 0.044 Uiso 1 1 calc R . .
C18 C -0.2706(3) 0.6975(2) 0.9807(2) 0.0212(6) Uani 1 1 d . . .
C19 C -0.2682(3) 0.7162(2) 1.0855(2) 0.0264(7) Uani 1 1 d . . .
C20 C -0.2295(3) 0.6429(3) 1.1506(3) 0.0341(8) Uani 1 1 d . . .
H20 H -0.2262 0.6547 1.2229 0.041 Uiso 1 1 calc R . .
C21 C -0.1963(3) 0.5540(3) 1.1117(3) 0.0360(8) Uani 1 1 d . . .
H21 H -0.1724 0.5042 1.1566 0.043 Uiso 1 1 calc R . .
C22 C -0.1976(3) 0.5371(2) 1.0085(3) 0.0322(7) Uani 1 1 d . . .
H22 H -0.1736 0.4759 0.9827 0.039 Uiso 1 1 calc R . .
C23 C -0.2335(3) 0.6083(2) 0.9408(2) 0.0251(6) Uani 1 1 d . . .
C24 C -0.3001(3) 0.8144(3) 1.1329(2) 0.0297(7) Uani 1 1 d . . .
H24 H -0.3383 0.8502 1.0719 0.036 Uiso 1 1 calc R . .
C25 C -0.4080(4) 0.7852(4) 1.1830(3) 0.0543(11) Uani 1 1 d . . .
H25A H -0.4912 0.7294 1.1299 0.081 Uiso 1 1 calc R . .
H25B H -0.432 0.851 1.2039 0.081 Uiso 1 1 calc R . .
H25C H -0.3703 0.7563 1.2475 0.081 Uiso 1 1 calc R . .
C26 C -0.1691(3) 0.8993(3) 1.2169(3) 0.0400(8) Uani 1 1 d . . .
H26A H -0.13 0.8674 1.2788 0.06 Uiso 1 1 calc R . .
H26B H -0.1923 0.964 1.242 0.06 Uiso 1 1 calc R . .
H26C H -0.1011 0.9209 1.1838 0.06 Uiso 1 1 calc R . .
C27 C -0.2330(3) 0.5894(2) 0.8278(2) 0.0308(7) Uani 1 1 d . . .
H27 H -0.2148 0.6628 0.8083 0.037 Uiso 1 1 calc R . .
C28 C -0.3738(4) 0.5171(3) 0.7427(3) 0.0479(10) Uani 1 1 d . . .
H28A H -0.4011 0.4475 0.7642 0.072 Uiso 1 1 calc R . .
H28B H -0.3666 0.5025 0.6718 0.072 Uiso 1 1 calc R . .
H28C H -0.4436 0.5551 0.7379 0.072 Uiso 1 1 calc R . .
C29 C -0.1181(4) 0.5424(3) 0.8202(3) 0.0442(9) Uani 1 1 d . . .
H29A H -0.0286 0.5895 0.8742 0.066 Uiso 1 1 calc R . .
H29B H -0.1166 0.5394 0.7472 0.066 Uiso 1 1 calc R . .
H29C H -0.1356 0.4683 0.8343 0.066 Uiso 1 1 calc R . .
C32 C 0.2834(3) 0.9574(2) 1.0046(2) 0.0213(6) Uani 1 1 d . . .
H32 H 0.3639 1.0078 1.0601 0.026 Uiso 1 1 calc R . .
C31 C 0.2988(3) 0.8778(3) 0.9372(2) 0.0323(8) Uani 1 1 d . . .
H31 H 0.3894 0.8746 0.9472 0.039 Uiso 1 1 calc R . .
C30 C 0.0675(3) 0.8152(2) 0.8507(2) 0.0294(7) Uani 1 1 d . . .
H30 H -0.0116 0.7639 0.7945 0.035 Uiso 1 1 calc R . .
C33 C 0.0422(3) 0.8941(2) 0.9170(2) 0.0168(6) Uani 1 1 d . . .
C40 C -0.2167(13) 0.3941(12) 0.4846(10) 0.083(4) Uani 0.5 1 d PU A -1
H40A H -0.2905 0.3987 0.4196 0.124 Uiso 0.5 1 calc PR A -1
H40B H -0.2328 0.4205 0.5494 0.124 Uiso 0.5 1 calc PR A -1
H40C H -0.2165 0.3176 0.481 0.124 Uiso 0.5 1 calc PR A -1
C34 C -0.0833(5) 0.4616(5) 0.4905(5) 0.0429(16) Uani 0.5 1 d PGU A -1
C35 C -0.0749(6) 0.5100(5) 0.4047(4) 0.056(3) Uani 0.5 1 d PGU A -1
H35 H -0.1557 0.4977 0.3413 0.067 Uiso 0.5 1 calc PR A -1
C36 C 0.0517(8) 0.5766(5) 0.4115(5) 0.055(2) Uani 0.5 1 d PGU A -1
H36 H 0.0575 0.6097 0.3528 0.066 Uiso 0.5 1 calc PR A -1
C37 C 0.1700(6) 0.5947(5) 0.5041(7) 0.068(3) Uani 0.5 1 d PGU A -1
H37 H 0.2565 0.6402 0.5088 0.082 Uiso 0.5 1 calc PR A -1
C38 C 0.1616(5) 0.5463(5) 0.5900(5) 0.071(2) Uani 0.5 1 d PGU A -1
H38 H 0.2424 0.5587 0.6533 0.085 Uiso 0.5 1 calc PR A -1
C39 C 0.0350(7) 0.4797(5) 0.5832(4) 0.039(2) Uani 0.5 1 d PGU A -1
H39 H 0.0292 0.4467 0.6419 0.047 Uiso 0.5 1 calc PR A -1



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 N2 2.049(2) . ?
Mg1 N1 2.059(2) . ?
Mg1 N3 2.108(2) 2_577 ?
Mg1 C33 2.175(3) . ?
N1 C16 1.328(3) . ?
N1 C18 1.443(3) . ?
N2 C13 1.331(3) . ?
N2 C1 1.440(3) . ?
N3 C32 1.349(3) . ?
N3 C33 1.368(3) . ?
N3 Mg1 2.108(2) 2_577 ?
N4 C31 1.328(4) . ?
N4 C30 1.338(3) . ?
C1 C2 1.400(4) . ?
C1 C6 1.416(3) . ?
C2 C3 1.393(4) . ?
C2 C7 1.515(3) . ?
C3 C4 1.376(4) . ?
C3 H3 0.95 . ?
C4 C5 1.378(4) . ?
C4 H4 0.95 . ?
C5 C6 1.383(4) . ?
C5 H5 0.95 . ?
C6 C10 1.520(4) . ?
C7 C8 1.528(4) . ?
C7 C9 1.533(3) . ?
C7 H7 1 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 C11 1.517(4) . ?
C10 C12 1.535(4) . ?
C10 H10 1 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 C15 1.401(4) . ?
C13 C14 1.520(3) . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 C16 1.404(4) . ?
C15 H15 0.95 . ?
C16 C17 1.509(4) . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 C19 1.387(4) . ?
C18 C23 1.409(4) . ?
C19 C20 1.401(4) . ?
C19 C24 1.512(4) . ?
C20 C21 1.375(4) . ?
C20 H20 0.95 . ?
C21 C22 1.370(4) . ?
C21 H21 0.95 . ?
C22 C23 1.392(4) . ?
C22 H22 0.95 . ?
C23 C27 1.508(4) . ?
C24 C25 1.524(4) . ?
C24 C26 1.529(4) . ?
C24 H24 1 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C27 C29 1.529(4) . ?
C27 C28 1.536(4) . ?
C27 H27 1 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C32 C31 1.364(3) . ?
C32 H32 0.95 . ?
C31 H31 0.95 . ?
C30 C33 1.407(3) . ?
C30 H30 0.95 . ?
C40 C34 1.459(11) . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
C34 C35 1.39 . ?
C34 C39 1.39 . ?
C35 C36 1.39 . ?
C35 H35 0.95 . ?
C36 C37 1.39 . ?
C36 H36 0.95 . ?
C37 C38 1.39 . ?
C37 H37 0.95 . ?
C38 C39 1.39 . ?
C38 H38 0.95 . ?
C39 H39 0.95 . ?

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
N2 Mg1 N1 93.07(9) . . ?
N2 Mg1 N3 105.17(8) . 2_577 ?
N1 Mg1 N3 103.33(9) . 2_577 ?
N2 Mg1 C33 120.37(9) . . ?
N1 Mg1 C33 122.38(9) . . ?
N3 Mg1 C33 109.86(9) 2_577 . ?
C16 N1 C18 117.5(2) . . ?
C16 N1 Mg1 120.73(18) . . ?
C18 N1 Mg1 121.67(17) . . ?
C13 N2 C1 118.3(2) . . ?
C13 N2 Mg1 120.08(18) . . ?
C1 N2 Mg1 121.40(16) . . ?
C32 N3 C33 118.7(2) . . ?
C32 N3 Mg1 114.39(16) . 2_577 ?
C33 N3 Mg1 126.85(15) . 2_577 ?
C31 N4 C30 114.8(2) . . ?
C2 C1 C6 120.5(3) . . ?
C2 C1 N2 121.0(2) . . ?
C6 C1 N2 118.5(2) . . ?
C3 C2 C1 118.6(2) . . ?
C3 C2 C7 119.1(3) . . ?
C1 C2 C7 122.3(2) . . ?
C4 C3 C2 121.2(3) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 119.9(3) . . ?
C3 C4 H4 120 . . ?
C5 C4 H4 120 . . ?
C4 C5 C6 121.4(3) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 118.4(3) . . ?
C5 C6 C10 120.8(2) . . ?
C1 C6 C10 120.8(3) . . ?
C2 C7 C8 111.4(2) . . ?
C2 C7 C9 112.1(2) . . ?
C8 C7 C9 109.2(2) . . ?
C2 C7 H7 108 . . ?
C8 C7 H7 108 . . ?
C9 C7 H7 108 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C6 112.5(2) . . ?
C11 C10 C12 109.7(3) . . ?
C6 C10 C12 112.2(3) . . ?
C11 C10 H10 107.4 . . ?
C6 C10 H10 107.4 . . ?
C12 C10 H10 107.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 C15 124.3(2) . . ?
N2 C13 C14 120.0(2) . . ?
C15 C13 C14 115.7(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 C16 129.8(2) . . ?
C13 C15 H15 115.1 . . ?
C16 C15 H15 115.1 . . ?
N1 C16 C15 124.0(3) . . ?
N1 C16 C17 120.9(2) . . ?
C15 C16 C17 115.1(2) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 121.3(2) . . ?
C19 C18 N1 121.1(2) . . ?
C23 C18 N1 117.6(2) . . ?
C18 C19 C20 118.1(3) . . ?
C18 C19 C24 122.6(3) . . ?
C20 C19 C24 119.2(3) . . ?
C21 C20 C19 121.2(3) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C22 C21 C20 120.2(3) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 121.1(3) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C22 C23 C18 118.2(3) . . ?
C22 C23 C27 120.5(2) . . ?
C18 C23 C27 121.3(2) . . ?
C19 C24 C25 113.8(3) . . ?
C19 C24 C26 111.6(2) . . ?
C25 C24 C26 109.3(3) . . ?
C19 C24 H24 107.3 . . ?
C25 C24 H24 107.3 . . ?
C26 C24 H24 107.3 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 C29 113.2(2) . . ?
C23 C27 C28 112.4(3) . . ?
C29 C27 C28 110.0(2) . . ?
C23 C27 H27 107 . . ?
C29 C27 H27 107 . . ?
C28 C27 H27 107 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N3 C32 C31 122.7(2) . . ?
N3 C32 H32 118.6 . . ?
C31 C32 H32 118.6 . . ?
N4 C31 C32 121.9(2) . . ?
N4 C31 H31 119.1 . . ?
C32 C31 H31 119.1 . . ?
N4 C30 C33 127.1(3) . . ?
N4 C30 H30 116.5 . . ?
C33 C30 H30 116.5 . . ?
N3 C33 C30 114.8(2) . . ?
N3 C33 Mg1 123.24(16) . . ?
C30 C33 Mg1 121.92(19) . . ?
C35 C34 C39 120 . . ?
C35 C34 C40 120.1(7) . . ?
C39 C34 C40 119.9(7) . . ?
C34 C35 C36 120 . . ?
C34 C35 H35 120 . . ?
C36 C35 H35 120 . . ?
C37 C36 C35 120 . . ?
C37 C36 H36 120 . . ?
C35 C36 H36 120 . . ?
C36 C37 C38 120 . . ?
C36 C37 H37 120 . . ?
C38 C37 H37 120 . . ?
C39 C38 C37 120 . . ?
C39 C38 H38 120 . . ?
C37 C38 H38 120 . . ?
C38 C39 C34 120 . . ?
C38 C39 H39 120 . . ?
C34 C39 H39 120 . . ?

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
N2 Mg1 N1 C16 -24.32(19) . . . . ?
N3 Mg1 N1 C16 82.1(2) 2_577 . . . ?
C33 Mg1 N1 C16 -153.64(18) . . . . ?
N2 Mg1 N1 C18 158.85(18) . . . . ?
N3 Mg1 N1 C18 -94.77(18) 2_577 . . . ?
C33 Mg1 N1 C18 29.5(2) . . . . ?
N1 Mg1 N2 C13 27.28(19) . . . . ?
N3 Mg1 N2 C13 -77.4(2) 2_577 . . . ?
C33 Mg1 N2 C13 158.05(18) . . . . ?
N1 Mg1 N2 C1 -158.66(18) . . . . ?
N3 Mg1 N2 C1 96.64(18) 2_577 . . . ?
C33 Mg1 N2 C1 -27.9(2) . . . . ?
C13 N2 C1 C2 85.9(3) . . . . ?
Mg1 N2 C1 C2 -88.2(2) . . . . ?
C13 N2 C1 C6 -96.1(3) . . . . ?
Mg1 N2 C1 C6 89.7(3) . . . . ?
C6 C1 C2 C3 0.5(4) . . . . ?
N2 C1 C2 C3 178.5(2) . . . . ?
C6 C1 C2 C7 -178.8(2) . . . . ?
N2 C1 C2 C7 -0.9(4) . . . . ?
C1 C2 C3 C4 1.3(4) . . . . ?
C7 C2 C3 C4 -179.4(2) . . . . ?
C2 C3 C4 C5 -1.3(4) . . . . ?
C3 C4 C5 C6 -0.6(4) . . . . ?
C4 C5 C6 C1 2.3(4) . . . . ?
C4 C5 C6 C10 -179.3(3) . . . . ?
C2 C1 C6 C5 -2.3(4) . . . . ?
N2 C1 C6 C5 179.7(2) . . . . ?
C2 C1 C6 C10 179.3(2) . . . . ?
N2 C1 C6 C10 1.4(4) . . . . ?
C3 C2 C7 C8 -71.8(3) . . . . ?
C1 C2 C7 C8 107.6(3) . . . . ?
C3 C2 C7 C9 50.9(3) . . . . ?
C1 C2 C7 C9 -129.8(3) . . . . ?
C5 C6 C10 C11 -89.4(3) . . . . ?
C1 C6 C10 C11 88.9(3) . . . . ?
C5 C6 C10 C12 34.9(4) . . . . ?
C1 C6 C10 C12 -146.8(3) . . . . ?
C1 N2 C13 C15 170.2(2) . . . . ?
Mg1 N2 C13 C15 -15.6(3) . . . . ?
C1 N2 C13 C14 -9.3(3) . . . . ?
Mg1 N2 C13 C14 164.99(17) . . . . ?
N2 C13 C15 C16 -10.6(4) . . . . ?
C14 C13 C15 C16 168.9(3) . . . . ?
C18 N1 C16 C15 -173.9(2) . . . . ?
Mg1 N1 C16 C15 9.2(3) . . . . ?
C18 N1 C16 C17 4.7(3) . . . . ?
Mg1 N1 C16 C17 -172.27(17) . . . . ?
C13 C15 C16 N1 14.3(4) . . . . ?
C13 C15 C16 C17 -164.4(3) . . . . ?
C16 N1 C18 C19 -82.0(3) . . . . ?
Mg1 N1 C18 C19 94.9(3) . . . . ?
C16 N1 C18 C23 98.2(3) . . . . ?
Mg1 N1 C18 C23 -84.9(3) . . . . ?
C23 C18 C19 C20 -0.8(4) . . . . ?
N1 C18 C19 C20 179.3(3) . . . . ?
C23 C18 C19 C24 176.7(3) . . . . ?
N1 C18 C19 C24 -3.1(4) . . . . ?
C18 C19 C20 C21 -0.7(5) . . . . ?
C24 C19 C20 C21 -178.4(3) . . . . ?
C19 C20 C21 C22 1.5(5) . . . . ?
C20 C21 C22 C23 -0.6(5) . . . . ?
C21 C22 C23 C18 -0.9(5) . . . . ?
C21 C22 C23 C27 179.3(3) . . . . ?
C19 C18 C23 C22 1.7(4) . . . . ?
N1 C18 C23 C22 -178.5(3) . . . . ?
C19 C18 C23 C27 -178.6(3) . . . . ?
N1 C18 C23 C27 1.2(4) . . . . ?
C18 C19 C24 C25 129.0(3) . . . . ?
C20 C19 C24 C25 -53.5(4) . . . . ?
C18 C19 C24 C26 -106.8(3) . . . . ?
C20 C19 C24 C26 70.8(4) . . . . ?
C22 C23 C27 C29 -35.0(4) . . . . ?
C18 C23 C27 C29 145.2(3) . . . . ?
C22 C23 C27 C28 90.4(3) . . . . ?
C18 C23 C27 C28 -89.4(3) . . . . ?
C33 N3 C32 C31 0.9(4) . . . . ?
Mg1 N3 C32 C31 -177.4(2) 2_577 . . . ?
C30 N4 C31 C32 -0.3(5) . . . . ?
N3 C32 C31 N4 -0.1(5) . . . . ?
C31 N4 C30 C33 -0.2(5) . . . . ?
C32 N3 C33 C30 -1.2(4) . . . . ?
Mg1 N3 C33 C30 176.76(19) 2_577 . . . ?
C32 N3 C33 Mg1 179.04(19) . . . . ?
Mg1 N3 C33 Mg1 -3.0(3) 2_577 . . . ?
N4 C30 C33 N3 1.0(5) . . . . ?
N4 C30 C33 Mg1 -179.3(3) . . . . ?
N2 Mg1 C33 N3 124.8(2) . . . . ?
N1 Mg1 C33 N3 -118.8(2) . . . . ?
N3 Mg1 C33 N3 2.5(3) 2_577 . . . ?
N2 Mg1 C33 C30 -54.9(3) . . . . ?
N1 Mg1 C33 C30 61.5(3) . . . . ?
N3 Mg1 C33 C30 -177.2(2) 2_577 . . . ?
C39 C34 C35 C36 0 . . . . ?
C40 C34 C35 C36 178.4(10) . . . . ?
C34 C35 C36 C37 0 . . . . ?
C35 C36 C37 C38 0 . . . . ?
C36 C37 C38 C39 0 . . . . ?
C37 C38 C39 C34 0 . . . . ?
C35 C34 C39 C38 0 . . . . ?
C40 C34 C39 C38 -178.4(10) . . . . ?
_chemical_properties_physical    
', Air-sensitive,Moisture-sensitive,Oxygen-sensitive'
