# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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. 
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data_jwp_013_np

_database_code_depnum_ccdc_archive 'CCDC 1499559'
_audit_update_record             
;
2016-08-17 deposited with the CCDC.
2016-08-25 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         ?
_chemical_formula_sum            'C44 H64 Mg N2'
_chemical_formula_weight         645.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   9.0942(5)
_cell_length_b                   20.5821(11)
_cell_length_c                   21.2116(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3970.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9071
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      32.10

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.080
_exptl_crystal_F_000             1416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.358
_exptl_crystal_size_mid          0.218
_exptl_crystal_size_min          0.194
_exptl_absorpt_coefficient_mu    0.076
_shelx_estimated_absorpt_T_min   0.973
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
; 
 BRUKER AXS SMART APEX 2 Vers. 3.0-2009
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Triumph Goebel mirror'
_diffrn_measurement_device_type  
; 
 Bruker D8 KAPPA series II with APEX II area detector system
;
_diffrn_measurement_method       
;
 Data collection strategy APEX 2/COSMO
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            62564
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.920
_diffrn_reflns_theta_max         33.250
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             14450
_reflns_number_gt                11590
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.741
_reflns_Friedel_fraction_max     0.893
_reflns_Friedel_fraction_full    0.995

_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       'BRUKER D8 KAPPA APEX 2 (3.0-2009)'
_computing_cell_refinement       'BRUKER D8 KAPPA APEX 2 (3.0-2009)'
_computing_data_reduction        'BRUKER D8 KAPPA APEX 2 (3.0-2009)'
_computing_structure_solution    'BRUKER D8 KAPPA APEX 2 (3.0-2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'

_refine_special_details          
;
 Treatment of hydrogen atoms:    
 Riding model on idealized geometries 
 with the 1.2 fold isotropic displacement 
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 The methyl groups are idealized with
 tetrahedral angles in a combined 
 rotating and rigid group refinement
 with the 1.5 fold isotropic displacement
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0621P)²+0.7596P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4356 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.07(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         14450
_refine_ls_number_parameters     470
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0459
_refine_ls_wR_factor_ref         0.1226
_refine_ls_wR_factor_gt          0.1084
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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 0.64216(6) 0.39713(3) 0.85145(2) 0.01707(11) Uani 1 1 d . . . . .
N1 N 0.63342(15) 0.41518(6) 0.94586(6) 0.0148(2) Uani 1 1 d . . . . .
N2 N 0.85596(16) 0.42581(6) 0.84229(6) 0.0176(2) Uani 1 1 d . . . . .
C1 C 0.75827(18) 0.41134(7) 0.97914(7) 0.0160(3) Uani 1 1 d . . . . .
C2 C 0.89912(18) 0.40562(8) 0.95289(7) 0.0180(3) Uani 1 1 d . . . . .
H2 H 0.9735 0.3915 0.9812 0.022 Uiso 1 1 calc R U . . .
C3 C 0.94698(18) 0.41773(8) 0.89063(8) 0.0185(3) Uani 1 1 d . . . . .
C4 C 0.7524(2) 0.41402(9) 1.05031(8) 0.0236(3) Uani 1 1 d . . . . .
H4A H 0.6975 0.4527 1.0635 0.035 Uiso 1 1 calc R U . . .
H4B H 0.8526 0.4161 1.0672 0.035 Uiso 1 1 calc R U . . .
H4C H 0.7033 0.3750 1.0664 0.035 Uiso 1 1 calc R U . . .
C5 C 1.1115(2) 0.42336(11) 0.88223(9) 0.0281(4) Uani 1 1 d . . . . .
H5A H 1.1355 0.4222 0.8372 0.042 Uiso 1 1 calc R U . . .
H5B H 1.1601 0.3870 0.9037 0.042 Uiso 1 1 calc R U . . .
H5C H 1.1457 0.4645 0.9004 0.042 Uiso 1 1 calc R U . . .
C6 C 0.50032(17) 0.43121(7) 0.97921(7) 0.0154(3) Uani 1 1 d . . . . .
C7 C 0.41744(19) 0.38280(8) 1.01001(7) 0.0178(3) Uani 1 1 d . . . . .
C8 C 0.28726(19) 0.40085(9) 1.04002(7) 0.0211(3) Uani 1 1 d . . . . .
H8 H 0.2304 0.3685 1.0607 0.025 Uiso 1 1 calc R U . . .
C9 C 0.2388(2) 0.46457(9) 1.04045(8) 0.0245(3) Uani 1 1 d . . . . .
H9 H 0.1504 0.4759 1.0617 0.029 Uiso 1 1 calc R U . . .
C10 C 0.3205(2) 0.51176(9) 1.00964(9) 0.0239(3) Uani 1 1 d . . . . .
H10 H 0.2868 0.5554 1.0096 0.029 Uiso 1 1 calc R U . . .
C11 C 0.45128(19) 0.49636(8) 0.97866(8) 0.0187(3) Uani 1 1 d . . . . .
C12 C 0.4627(2) 0.31185(8) 1.00960(8) 0.0226(3) Uani 1 1 d . . . . .
H12 H 0.5653 0.3091 0.9929 0.027 Uiso 1 1 calc R U . . .
C13 C 0.4606(3) 0.28113(10) 1.07525(10) 0.0337(4) Uani 1 1 d . . . . .
H13A H 0.3591 0.2790 1.0906 0.051 Uiso 1 1 calc R U . . .
H13B H 0.5196 0.3076 1.1042 0.051 Uiso 1 1 calc R U . . .
H13C H 0.5017 0.2372 1.0730 0.051 Uiso 1 1 calc R U . . .
C14 C 0.3623(3) 0.27381(10) 0.96505(11) 0.0355(4) Uani 1 1 d . . . . .
H14A H 0.3675 0.2927 0.9227 0.053 Uiso 1 1 calc R U . . .
H14B H 0.2608 0.2760 0.9804 0.053 Uiso 1 1 calc R U . . .
H14C H 0.3942 0.2284 0.9634 0.053 Uiso 1 1 calc R U . . .
C15 C 0.5393(2) 0.54976(8) 0.94637(9) 0.0235(3) Uani 1 1 d . . . . .
H15 H 0.6011 0.5288 0.9131 0.028 Uiso 1 1 calc R U . . .
C16 C 0.4409(3) 0.59903(15) 0.91399(19) 0.0681(10) Uani 1 1 d . . . . .
H16A H 0.5008 0.6274 0.8872 0.102 Uiso 1 1 calc R U . . .
H16B H 0.3901 0.6252 0.9458 0.102 Uiso 1 1 calc R U . . .
H16C H 0.3683 0.5763 0.8880 0.102 Uiso 1 1 calc R U . . .
C17 C 0.6428(4) 0.58299(15) 0.99246(13) 0.0568(8) Uani 1 1 d . . . . .
H17A H 0.6985 0.6168 0.9704 0.085 Uiso 1 1 calc R U . . .
H17B H 0.7110 0.5509 1.0100 0.085 Uiso 1 1 calc R U . . .
H17C H 0.5856 0.6027 1.0266 0.085 Uiso 1 1 calc R U . . .
C18 C 0.91301(19) 0.45343(9) 0.78484(8) 0.0211(3) Uani 1 1 d . . . . .
C19 C 0.9340(2) 0.52128(9) 0.78181(8) 0.0251(4) Uani 1 1 d . . . . .
C20 C 0.9835(3) 0.54783(12) 0.72479(10) 0.0375(5) Uani 1 1 d . . . . .
H20 H 0.9978 0.5934 0.7217 0.045 Uiso 1 1 calc R U . . .
C21 C 1.0119(3) 0.50929(14) 0.67305(10) 0.0452(6) Uani 1 1 d . . . . .
H21 H 1.0459 0.5282 0.6349 0.054 Uiso 1 1 calc R U . . .
C22 C 0.9906(3) 0.44285(13) 0.67707(9) 0.0407(5) Uani 1 1 d . . . . .
H22 H 1.0115 0.4165 0.6414 0.049 Uiso 1 1 calc R U . . .
C23 C 0.9394(2) 0.41354(10) 0.73206(8) 0.0278(4) Uani 1 1 d . . . . .
C24 C 0.9041(2) 0.56634(9) 0.83686(9) 0.0268(4) Uani 1 1 d . . . . .
H24 H 0.8681 0.5395 0.8730 0.032 Uiso 1 1 calc R U . . .
C25 C 0.7851(3) 0.61568(11) 0.82045(13) 0.0396(5) Uani 1 1 d . . . . .
H25A H 0.8185 0.6428 0.7853 0.059 Uiso 1 1 calc R U . . .
H25B H 0.7655 0.6432 0.8572 0.059 Uiso 1 1 calc R U . . .
H25C H 0.6950 0.5928 0.8083 0.059 Uiso 1 1 calc R U . . .
C26 C 1.0439(3) 0.60173(14) 0.85784(14) 0.0506(6) Uani 1 1 d . . . . .
H26A H 1.0777 0.6304 0.8239 0.076 Uiso 1 1 calc R U . . .
H26B H 1.1207 0.5698 0.8674 0.076 Uiso 1 1 calc R U . . .
H26C H 1.0229 0.6276 0.8956 0.076 Uiso 1 1 calc R U . . .
C27 C 0.9175(2) 0.34052(10) 0.73455(9) 0.0311(4) Uani 1 1 d . . . . .
H27 H 0.8452 0.3315 0.7690 0.037 Uiso 1 1 calc R U . . .
C28 C 1.0611(3) 0.30524(13) 0.75188(12) 0.0421(5) Uani 1 1 d . . . . .
H28A H 1.0453 0.2582 0.7502 0.063 Uiso 1 1 calc R U . . .
H28B H 1.0910 0.3177 0.7946 0.063 Uiso 1 1 calc R U . . .
H28C H 1.1384 0.3174 0.7219 0.063 Uiso 1 1 calc R U . . .
C29 C 0.8525(3) 0.31330(13) 0.67345(10) 0.0407(5) Uani 1 1 d . . . . .
H29A H 0.7635 0.3376 0.6625 0.061 Uiso 1 1 calc R U . . .
H29B H 0.8278 0.2674 0.6794 0.061 Uiso 1 1 calc R U . . .
H29C H 0.9247 0.3175 0.6394 0.061 Uiso 1 1 calc R U . . .
C30 C 0.52791(18) 0.35552(7) 0.77437(7) 0.0168(3) Uani 1 1 d . . . . .
C31 C 0.4875(2) 0.39877(8) 0.72617(8) 0.0233(3) Uani 1 1 d . . . . .
C32 C 0.4390(2) 0.37661(9) 0.66725(8) 0.0255(4) Uani 1 1 d . . . . .
H32 H 0.4090 0.4072 0.6363 0.031 Uiso 1 1 calc R U . . .
C33 C 0.43393(19) 0.31048(8) 0.65330(8) 0.0196(3) Uani 1 1 d . . . . .
C34 C 0.4725(2) 0.26744(8) 0.70072(8) 0.0208(3) Uani 1 1 d . . . . .
H34 H 0.4681 0.2221 0.6926 0.025 Uiso 1 1 calc R U . . .
C35 C 0.51754(19) 0.28885(8) 0.76013(7) 0.0184(3) Uani 1 1 d . . . . .
C36 C 0.5118(4) 0.47196(12) 0.73715(13) 0.0187(6) Uani 0.707(6) 1 d D . P A 2
H36 H 0.5669 0.4779 0.7776 0.022 Uiso 0.707(6) 1 calc R U P A 2
C37 C 0.5983(5) 0.5047(2) 0.6841(3) 0.0272(9) Uani 0.707(6) 1 d D . P A 2
H37A H 0.5430 0.5011 0.6446 0.041 Uiso 0.707(6) 1 calc R U P A 2
H37B H 0.6938 0.4832 0.6793 0.041 Uiso 0.707(6) 1 calc R U P A 2
H37C H 0.6134 0.5506 0.6943 0.041 Uiso 0.707(6) 1 calc R U P A 2
C38 C 0.3622(4) 0.50470(15) 0.7433(2) 0.0519(12) Uani 0.707(6) 1 d D . P A 2
H38A H 0.3036 0.4958 0.7055 0.078 Uiso 0.707(6) 1 calc R U P A 2
H38B H 0.3757 0.5517 0.7479 0.078 Uiso 0.707(6) 1 calc R U P A 2
H38C H 0.3111 0.4876 0.7804 0.078 Uiso 0.707(6) 1 calc R U P A 2
C39 C 0.3912(2) 0.28606(10) 0.58828(8) 0.0254(4) Uani 1 1 d . . . . .
H39 H 0.4118 0.2384 0.5870 0.030 Uiso 1 1 calc R U . . .
C40 C 0.4824(3) 0.31806(13) 0.53631(9) 0.0420(5) Uani 1 1 d . . . . .
H40A H 0.4578 0.2984 0.4956 0.063 Uiso 1 1 calc R U . . .
H40B H 0.5872 0.3116 0.5451 0.063 Uiso 1 1 calc R U . . .
H40C H 0.4607 0.3647 0.5350 0.063 Uiso 1 1 calc R U . . .
C41 C 0.2279(3) 0.29543(14) 0.57516(10) 0.0411(5) Uani 1 1 d . . . . .
H41A H 0.2052 0.2801 0.5325 0.062 Uiso 1 1 calc R U . . .
H41B H 0.2032 0.3416 0.5786 0.062 Uiso 1 1 calc R U . . .
H41C H 0.1703 0.2706 0.6059 0.062 Uiso 1 1 calc R U . . .
C42 C 0.5566(3) 0.23736(8) 0.80892(8) 0.0300(4) Uani 1 1 d . . . . .
H42 H 0.5845 0.2603 0.8487 0.036 Uiso 1 1 calc R U . . .
C43 C 0.6872(4) 0.19519(11) 0.78896(11) 0.0488(7) Uani 1 1 d . . . . .
H43A H 0.6651 0.1740 0.7487 0.073 Uiso 1 1 calc R U . . .
H43B H 0.7055 0.1620 0.8212 0.073 Uiso 1 1 calc R U . . .
H43C H 0.7748 0.2225 0.7843 0.073 Uiso 1 1 calc R U . . .
C44 C 0.4229(4) 0.19449(11) 0.82331(10) 0.0511(8) Uani 1 1 d . . . . .
H44A H 0.3973 0.1691 0.7858 0.077 Uiso 1 1 calc R U . . .
H44B H 0.3395 0.2220 0.8352 0.077 Uiso 1 1 calc R U . . .
H44C H 0.4465 0.1649 0.8581 0.077 Uiso 1 1 calc R U . . .
C36' C 0.4437(10) 0.4712(3) 0.7317(3) 0.0203(14) Uani 0.293(6) 1 d D . P A 1
H36' H 0.3391 0.4769 0.7182 0.024 Uiso 0.293(6) 1 calc R U P A 1
C37' C 0.5450(12) 0.5084(6) 0.6868(6) 0.028(2) Uani 0.293(6) 1 d D . P A 1
H37D H 0.5326 0.4917 0.6438 0.041 Uiso 0.293(6) 1 calc R U P A 1
H37E H 0.6474 0.5027 0.7000 0.041 Uiso 0.293(6) 1 calc R U P A 1
H37F H 0.5199 0.5547 0.6877 0.041 Uiso 0.293(6) 1 calc R U P A 1
C38' C 0.4637(8) 0.4979(3) 0.7974(3) 0.0272(17) Uani 0.293(6) 1 d D . P A 1
H38D H 0.5667 0.4932 0.8102 0.041 Uiso 0.293(6) 1 calc R U P A 1
H38E H 0.4007 0.4739 0.8268 0.041 Uiso 0.293(6) 1 calc R U P A 1
H38F H 0.4366 0.5440 0.7980 0.041 Uiso 0.293(6) 1 calc R U P A 1


_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 2.0384(13) . ?
Mg1 N2 2.0412(15) . ?
Mg1 C30 2.1180(16) . ?
N1 C1 1.339(2) . ?
N1 C6 1.440(2) . ?
N2 C3 1.328(2) . ?
N2 C18 1.441(2) . ?
C1 C2 1.402(2) . ?
C1 C4 1.512(2) . ?
C2 C3 1.413(2) . ?
C3 C5 1.511(2) . ?
C6 C7 1.410(2) . ?
C6 C11 1.413(2) . ?
C7 C8 1.395(2) . ?
C7 C12 1.517(2) . ?
C8 C9 1.384(3) . ?
C9 C10 1.387(3) . ?
C10 C11 1.395(2) . ?
C11 C15 1.523(2) . ?
C12 C13 1.530(3) . ?
C12 C14 1.530(3) . ?
C15 C16 1.517(3) . ?
C15 C17 1.520(3) . ?
C18 C23 1.409(3) . ?
C18 C19 1.411(3) . ?
C19 C20 1.402(3) . ?
C19 C24 1.516(3) . ?
C20 C21 1.378(4) . ?
C21 C22 1.384(4) . ?
C22 C23 1.394(3) . ?
C23 C27 1.517(3) . ?
C24 C25 1.524(3) . ?
C24 C26 1.532(3) . ?
C27 C29 1.531(3) . ?
C27 C28 1.538(3) . ?
C30 C31 1.405(2) . ?
C30 C35 1.408(2) . ?
C31 C32 1.402(2) . ?
C31 C36 1.540(3) . ?
C31 C36' 1.548(7) . ?
C32 C33 1.394(2) . ?
C33 C34 1.385(2) . ?
C33 C39 1.518(2) . ?
C34 C35 1.396(2) . ?
C35 C42 1.523(2) . ?
C36 C38 1.524(5) . ?
C36 C37 1.529(5) . ?
C39 C41 1.523(3) . ?
C39 C40 1.529(3) . ?
C42 C43 1.531(3) . ?
C42 C44 1.533(3) . ?
C36' C38' 1.510(9) . ?
C36' C37' 1.530(12) . ?

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 94.47(6) . . ?
N1 Mg1 C30 144.38(6) . . ?
N2 Mg1 C30 120.72(6) . . ?
C1 N1 C6 117.85(12) . . ?
C1 N1 Mg1 118.29(11) . . ?
C6 N1 Mg1 123.85(10) . . ?
C3 N2 C18 118.54(14) . . ?
C3 N2 Mg1 118.95(11) . . ?
C18 N2 Mg1 122.50(11) . . ?
N1 C1 C2 124.78(14) . . ?
N1 C1 C4 119.63(15) . . ?
C2 C1 C4 115.59(14) . . ?
C1 C2 C3 129.65(14) . . ?
N2 C3 C2 123.49(15) . . ?
N2 C3 C5 121.09(15) . . ?
C2 C3 C5 115.39(15) . . ?
C7 C6 C11 120.37(15) . . ?
C7 C6 N1 121.00(14) . . ?
C11 C6 N1 118.59(14) . . ?
C8 C7 C6 118.49(15) . . ?
C8 C7 C12 119.29(15) . . ?
C6 C7 C12 122.19(15) . . ?
C9 C8 C7 121.73(16) . . ?
C8 C9 C10 119.35(17) . . ?
C9 C10 C11 121.31(17) . . ?
C10 C11 C6 118.73(15) . . ?
C10 C11 C15 119.74(15) . . ?
C6 C11 C15 121.51(15) . . ?
C7 C12 C13 112.92(15) . . ?
C7 C12 C14 109.53(16) . . ?
C13 C12 C14 110.08(16) . . ?
C16 C15 C17 110.8(2) . . ?
C16 C15 C11 112.10(16) . . ?
C17 C15 C11 111.17(17) . . ?
C23 C18 C19 121.17(16) . . ?
C23 C18 N2 120.22(16) . . ?
C19 C18 N2 118.53(15) . . ?
C20 C19 C18 117.95(18) . . ?
C20 C19 C24 118.95(18) . . ?
C18 C19 C24 123.10(16) . . ?
C21 C20 C19 121.5(2) . . ?
C20 C21 C22 119.58(19) . . ?
C21 C22 C23 121.7(2) . . ?
C22 C23 C18 118.0(2) . . ?
C22 C23 C27 120.12(18) . . ?
C18 C23 C27 121.83(16) . . ?
C19 C24 C25 111.06(17) . . ?
C19 C24 C26 111.44(18) . . ?
C25 C24 C26 109.80(19) . . ?
C23 C27 C29 112.56(19) . . ?
C23 C27 C28 111.41(18) . . ?
C29 C27 C28 110.94(18) . . ?
C31 C30 C35 116.35(14) . . ?
C31 C30 Mg1 115.72(11) . . ?
C35 C30 Mg1 126.33(12) . . ?
C32 C31 C30 121.68(15) . . ?
C32 C31 C36 119.89(17) . . ?
C30 C31 C36 118.17(18) . . ?
C32 C31 C36' 107.4(3) . . ?
C30 C31 C36' 128.5(3) . . ?
C33 C32 C31 121.16(15) . . ?
C34 C33 C32 117.51(15) . . ?
C34 C33 C39 120.84(15) . . ?
C32 C33 C39 121.63(15) . . ?
C33 C34 C35 121.85(15) . . ?
C34 C35 C30 121.38(14) . . ?
C34 C35 C42 117.52(14) . . ?
C30 C35 C42 121.10(14) . . ?
C38 C36 C37 109.1(3) . . ?
C38 C36 C31 108.5(3) . . ?
C37 C36 C31 113.2(3) . . ?
C33 C39 C41 111.94(16) . . ?
C33 C39 C40 111.93(16) . . ?
C41 C39 C40 110.04(18) . . ?
C35 C42 C43 112.80(17) . . ?
C35 C42 C44 110.53(19) . . ?
C43 C42 C44 110.1(2) . . ?
C38' C36' C37' 108.7(7) . . ?
C38' C36' C31 112.9(5) . . ?
C37' C36' C31 106.3(7) . . ?

_refine_diff_density_max         0.601
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.050


