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

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

data_LB14109c
_database_code_depnum_ccdc_archive 'CCDC 1894706'
loop_
_audit_author_name
_audit_author_address
'Alan Kennedy'
;University of Strathclyde
United Kingdom
;
_audit_update_record             
;
2019-01-30 deposited with the CCDC.	2019-03-13 downloaded from the CCDC.
;


_vrf_PLAT410_LB14109c            
;
PROBLEM: Short Intra H...H Contact  H38B     ..H40D     .       1.59 Ang.  
RESPONSE: Intramolecular contact to minor disorder component.
;



_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            'C41 H67 Mg N3 O'
_chemical_formula_weight         642.28

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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                   9.3179(4)
_cell_length_b                   12.5656(6)
_cell_length_c                   18.0807(8)
_cell_angle_alpha                70.915(4)
_cell_angle_beta                 81.783(4)
_cell_angle_gamma                85.771(4)
_cell_volume                     1979.25(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    190(2)
_cell_measurement_reflns_used    6181
_cell_measurement_theta_min      2.9669
_cell_measurement_theta_max      30.1155

_exptl_crystal_description       slab
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.078
_exptl_crystal_F_000             708
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.078
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.91068
_exptl_absorpt_correction_T_max  1.00000
_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.
;


_diffrn_ambient_temperature      190(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'OxfordDiffraction Xcalibur E'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18074
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.973
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        26.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8627
_reflns_number_gt                6187
_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       CrysalisPro
_computing_cell_refinement       CrysalisPro
_computing_data_reduction        CrysalisPro
_computing_structure_solution    SIR92
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  SHELXL
_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)+(0.0665P)²+1.4035P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8627
_refine_ls_number_parameters     443
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0636
_refine_ls_wR_factor_ref         0.1694
_refine_ls_wR_factor_gt          0.1507
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.027
_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 0.95918(7) 0.31628(6) 0.24138(4) 0.02158(16) Uani 1 1 d . . . . .
O1 O 1.16604(15) 0.36473(14) 0.19011(8) 0.0331(4) Uani 1 1 d . . . . .
N1 N 0.95255(18) 0.34859(14) 0.34698(9) 0.0231(4) Uani 1 1 d . . . . .
N2 N 0.99443(18) 0.14431(14) 0.29198(10) 0.0240(4) Uani 1 1 d . . . . .
N3 N 0.8422(2) 0.37559(16) 0.15429(10) 0.0327(4) Uani 1 1 d . . . . .
C1 C 0.8789(2) 0.44635(18) 0.36114(11) 0.0261(4) Uani 1 1 d . . . . .
C2 C 0.7310(2) 0.4394(2) 0.39152(13) 0.0331(5) Uani 1 1 d . . . . .
C3 C 0.6581(3) 0.5350(2) 0.40264(15) 0.0423(6) Uani 1 1 d . . . . .
H3 H 0.5584 0.5310 0.4237 0.051 Uiso 1 1 calc R U . . .
C4 C 0.7278(3) 0.6352(2) 0.38360(16) 0.0444(6) Uani 1 1 d . . . . .
H4 H 0.6767 0.6994 0.3919 0.053 Uiso 1 1 calc R U . . .
C5 C 0.8718(3) 0.6419(2) 0.35253(14) 0.0390(6) Uani 1 1 d . . . . .
H5 H 0.9186 0.7117 0.3384 0.047 Uiso 1 1 calc R U . . .
C6 C 0.9504(2) 0.54862(18) 0.34131(12) 0.0300(5) Uani 1 1 d . . . . .
C7 C 0.6512(3) 0.3301(2) 0.41316(17) 0.0450(6) Uani 1 1 d . . . . .
H7 H 0.7019 0.2846 0.3805 0.054 Uiso 1 1 calc R U . . .
C8 C 0.6554(4) 0.2620(3) 0.4994(2) 0.0762(11) Uani 1 1 d . . . . .
H8A H 0.7565 0.2445 0.5095 0.114 Uiso 1 1 calc R U . . .
H8B H 0.6040 0.1918 0.5118 0.114 Uiso 1 1 calc R U . . .
H8C H 0.6084 0.3058 0.5326 0.114 Uiso 1 1 calc R U . . .
C9 C 0.4932(3) 0.3492(3) 0.3966(2) 0.0700(10) Uani 1 1 d . . . . .
H9A H 0.4374 0.3827 0.4340 0.105 Uiso 1 1 calc R U . . .
H9B H 0.4520 0.2769 0.4025 0.105 Uiso 1 1 calc R U . . .
H9C H 0.4890 0.4000 0.3427 0.105 Uiso 1 1 calc R U . . .
C10 C 1.1229(3) 0.6366(3) 0.22023(16) 0.0572(8) Uani 1 1 d . . . . .
H10A H 1.0667 0.6055 0.1906 0.086 Uiso 1 1 calc R U . . .
H10B H 1.2251 0.6396 0.1976 0.086 Uiso 1 1 calc R U . . .
H10C H 1.0858 0.7127 0.2172 0.086 Uiso 1 1 calc R U . . .
C11 C 1.1089(3) 0.5619(2) 0.30602(14) 0.0372(5) Uani 1 1 d . . . . .
H11 H 1.1503 0.4856 0.3075 0.045 Uiso 1 1 calc R U . . .
C12 C 1.1979(3) 0.6083(3) 0.35346(19) 0.0564(8) Uani 1 1 d . . . . .
H12A H 1.1641 0.6854 0.3496 0.085 Uiso 1 1 calc R U . . .
H12B H 1.3007 0.6083 0.3321 0.085 Uiso 1 1 calc R U . . .
H12C H 1.1855 0.5607 0.4089 0.085 Uiso 1 1 calc R U . . .
C13 C 0.9540(2) 0.06457(17) 0.25737(12) 0.0271(4) Uani 1 1 d . . . . .
C14 C 1.0520(3) 0.0300(2) 0.20235(14) 0.0364(5) Uani 1 1 d . . . . .
C15 C 1.0035(3) -0.0411(2) 0.16668(16) 0.0455(6) Uani 1 1 d . . . . .
H15 H 1.0686 -0.0647 0.1292 0.055 Uiso 1 1 calc R U . . .
C16 C 0.8642(3) -0.0778(2) 0.18433(17) 0.0476(6) Uani 1 1 d . . . . .
H16 H 0.8336 -0.1264 0.1593 0.057 Uiso 1 1 calc R U . . .
C17 C 0.7686(3) -0.0442(2) 0.23840(16) 0.0418(6) Uani 1 1 d . . . . .
H17 H 0.6722 -0.0703 0.2505 0.050 Uiso 1 1 calc R U . . .
C18 C 0.8104(2) 0.02734(18) 0.27564(13) 0.0310(5) Uani 1 1 d . . . . .
C19 C 1.2392(4) 0.1336(3) 0.0924(2) 0.0713(10) Uani 1 1 d . . . . .
H19A H 1.2241 0.0859 0.0609 0.107 Uiso 1 1 calc R U . . .
H19B H 1.3399 0.1579 0.0802 0.107 Uiso 1 1 calc R U . . .
H19C H 1.1735 0.1998 0.0799 0.107 Uiso 1 1 calc R U . . .
C20 C 1.2085(3) 0.0663(2) 0.18040(19) 0.0528(7) Uani 1 1 d . . . . .
H20 H 1.2251 0.1163 0.2114 0.063 Uiso 1 1 calc R U . . .
C21 C 1.3152(3) -0.0341(3) 0.2003(2) 0.0703(10) Uani 1 1 d . . . . .
H21A H 1.2957 -0.0773 0.2565 0.105 Uiso 1 1 calc R U . . .
H21B H 1.4145 -0.0071 0.1885 0.105 Uiso 1 1 calc R U . . .
H21C H 1.3038 -0.0824 0.1687 0.105 Uiso 1 1 calc R U . . .
C22 C 1.0289(2) 0.28083(18) 0.40172(11) 0.0250(4) Uani 1 1 d . . . . .
C23 C 1.0866(2) 0.17447(18) 0.40146(12) 0.0280(4) Uani 1 1 d . . . . .
H23 H 1.1549 0.1429 0.4377 0.034 Uiso 1 1 calc R U . . .
C24 C 1.0603(2) 0.10698(17) 0.35669(12) 0.0254(4) Uani 1 1 d . . . . .
C25 C 1.0568(3) 0.3154(2) 0.47135(13) 0.0359(5) Uani 1 1 d . . . . .
H25A H 1.1409 0.3639 0.4559 0.054 Uiso 1 1 calc R U . . .
H25B H 1.0762 0.2479 0.5153 0.054 Uiso 1 1 calc R U . . .
H25C H 0.9714 0.3565 0.4877 0.054 Uiso 1 1 calc R U . . .
C26 C 1.1102(3) -0.01525(19) 0.38822(14) 0.0385(5) Uani 1 1 d . . . . .
H26A H 1.0635 -0.0602 0.3637 0.058 Uiso 1 1 calc R U . . .
H26B H 1.0836 -0.0433 0.4455 0.058 Uiso 1 1 calc R U . . .
H26C H 1.2157 -0.0213 0.3758 0.058 Uiso 1 1 calc R U . . .
C27 C 0.5418(6) 0.0712(5) 0.3152(3) 0.0546(13) Uani 0.631(5) 1 d D . P A 1
H27A H 0.5349 0.1146 0.2598 0.082 Uiso 0.631(5) 1 calc R U P A 1
H27B H 0.4789 0.1067 0.3493 0.082 Uiso 0.631(5) 1 calc R U P A 1
H27C H 0.5110 -0.0059 0.3259 0.082 Uiso 0.631(5) 1 calc R U P A 1
C28 C 0.6982(9) 0.0683(12) 0.3316(7) 0.0345(9) Uani 0.631(5) 1 d D . P A 1
H28 H 0.7228 0.1468 0.3264 0.041 Uiso 0.631(5) 1 calc R U P A 1
C29 C 0.7122(6) -0.0058(5) 0.4167(3) 0.0578(13) Uani 0.631(5) 1 d D . P A 1
H29A H 0.6974 -0.0846 0.4222 0.087 Uiso 0.631(5) 1 calc R U P A 1
H29B H 0.6389 0.0184 0.4529 0.087 Uiso 0.631(5) 1 calc R U P A 1
H29C H 0.8092 0.0014 0.4292 0.087 Uiso 0.631(5) 1 calc R U P A 1
C30 C 0.8765(3) 0.3142(2) 0.09598(15) 0.0470(6) Uani 1 1 d . . . . .
H30A H 0.9484 0.2532 0.1162 0.056 Uiso 1 1 calc R U . . .
H30B H 0.9240 0.3670 0.0465 0.056 Uiso 1 1 calc R U . . .
C31 C 0.7540(3) 0.2634(2) 0.07613(16) 0.0469(6) Uani 1 1 d . . . . .
H31A H 0.6797 0.3233 0.0580 0.056 Uiso 1 1 calc R U . . .
H31B H 0.7093 0.2072 0.1249 0.056 Uiso 1 1 calc R U . . .
C32 C 0.7935(4) 0.2070(3) 0.01420(18) 0.0612(8) Uani 1 1 d . . . . .
H32A H 0.8306 0.2646 -0.0358 0.073 Uiso 1 1 calc R U . . .
H32B H 0.8736 0.1515 0.0302 0.073 Uiso 1 1 calc R U . . .
C33 C 0.6729(5) 0.1482(4) -0.0010(3) 0.0981(15) Uani 1 1 d . . . . .
H33A H 0.6363 0.0898 0.0478 0.147 Uiso 1 1 calc R U . . .
H33B H 0.7089 0.1134 -0.0416 0.147 Uiso 1 1 calc R U . . .
H33C H 0.5944 0.2027 -0.0191 0.147 Uiso 1 1 calc R U . . .
C34 C 0.7858(3) 0.4856(2) 0.11581(15) 0.0436(6) Uani 1 1 d . . . . .
H34A H 0.7084 0.4785 0.0856 0.052 Uiso 1 1 calc R U . . .
H34B H 0.8642 0.5294 0.0776 0.052 Uiso 1 1 calc R U . . .
C35 C 0.7250(3) 0.5500(2) 0.17060(16) 0.0477(6) Uani 1 1 d . . . . .
H35A H 0.8009 0.5531 0.2029 0.057 Uiso 1 1 calc R U . . .
H35B H 0.6434 0.5079 0.2069 0.057 Uiso 1 1 calc R U . . .
C36 C 0.6720(4) 0.6687(3) 0.1308(2) 0.0661(9) Uani 1 1 d . . . . .
H36A H 0.7575 0.7151 0.1044 0.079 Uiso 1 1 calc R U . . .
H36B H 0.6145 0.6673 0.0892 0.079 Uiso 1 1 calc R U . . .
C37 C 0.5826(4) 0.7253(3) 0.1824(2) 0.0792(11) Uani 1 1 d . . . . .
H37A H 0.4973 0.6805 0.2092 0.119 Uiso 1 1 calc R U . . .
H37B H 0.5512 0.8003 0.1504 0.119 Uiso 1 1 calc R U . . .
H37C H 0.6401 0.7324 0.2218 0.119 Uiso 1 1 calc R U . . .
C38 C 1.2982(2) 0.3324(2) 0.22625(14) 0.0393(6) Uani 1 1 d D . . . .
H38A H 1.2942 0.2534 0.2617 0.047 Uiso 1 1 calc R U . B 1
H38B H 1.3121 0.3817 0.2575 0.047 Uiso 1 1 calc R U . B 1
C39 C 1.2012(3) 0.4323(2) 0.10775(13) 0.0376(5) Uani 1 1 d . . . . .
H39A H 1.1526 0.5076 0.0972 0.045 Uiso 1 1 calc R U . . .
H39B H 1.1700 0.3948 0.0726 0.045 Uiso 1 1 calc R U . . .
C40 C 1.4173(5) 0.3448(4) 0.1619(3) 0.0406(8) Uani 0.558(4) 1 d . . P C 1
H40A H 1.4334 0.2752 0.1472 0.049 Uiso 0.558(4) 1 calc R U P C 1
H40B H 1.5085 0.3631 0.1766 0.049 Uiso 0.558(4) 1 calc R U P C 1
C41 C 1.3637(3) 0.4425(3) 0.09471(16) 0.0606(9) Uani 1 1 d D . . . .
H41A H 1.3912 0.5157 0.0973 0.073 Uiso 1 1 calc R U . C 1
H41B H 1.4046 0.4357 0.0428 0.073 Uiso 1 1 calc R U . C 1
C40A C 1.4055(6) 0.4156(5) 0.1772(3) 0.0406(8) Uani 0.442(4) 1 d D . P C 2
H40C H 1.5054 0.3832 0.1801 0.049 Uiso 0.442(4) 1 calc R U P C 2
H40D H 1.3982 0.4838 0.1937 0.049 Uiso 0.442(4) 1 calc R U P C 2
C29A C 0.6575(10) -0.0496(9) 0.4088(5) 0.0578(13) Uani 0.369(5) 1 d D . P A 2
H29D H 0.6106 -0.0277 0.4540 0.087 Uiso 0.369(5) 1 calc R U P A 2
H29E H 0.7401 -0.1011 0.4246 0.087 Uiso 0.369(5) 1 calc R U P A 2
H29F H 0.5876 -0.0874 0.3909 0.087 Uiso 0.369(5) 1 calc R U P A 2
C28A C 0.7107(16) 0.0554(19) 0.3418(14) 0.0345(9) Uani 0.369(5) 1 d D . P A 2
H28A H 0.7653 0.1014 0.3637 0.041 Uiso 0.369(5) 1 calc R U P A 2
C27A C 0.5811(10) 0.1261(10) 0.3070(6) 0.0546(13) Uani 0.369(5) 1 d D . P A 2
H27D H 0.6153 0.1961 0.2669 0.082 Uiso 0.369(5) 1 calc R U P A 2
H27E H 0.5153 0.1439 0.3490 0.082 Uiso 0.369(5) 1 calc R U P A 2
H27F H 0.5294 0.0835 0.2828 0.082 Uiso 0.369(5) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N3 1.9564(18) . ?
Mg1 O1 2.0587(16) . ?
Mg1 N1 2.0696(17) . ?
Mg1 N2 2.0743(18) . ?
Mg1 C30 2.852(3) . ?
O1 C38 1.446(3) . ?
O1 C39 1.456(2) . ?
N1 C22 1.331(3) . ?
N1 C1 1.441(3) . ?
N2 C24 1.330(3) . ?
N2 C13 1.439(3) . ?
N3 C34 1.428(3) . ?
N3 C30 1.486(3) . ?
C1 C2 1.407(3) . ?
C1 C6 1.408(3) . ?
C2 C3 1.394(3) . ?
C2 C7 1.518(3) . ?
C3 C4 1.378(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.376(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(3) . ?
C5 H5 0.9500 . ?
C6 C11 1.521(3) . ?
C7 C8 1.519(4) . ?
C7 C9 1.531(4) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.520(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.537(3) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.406(3) . ?
C13 C18 1.408(3) . ?
C14 C15 1.392(3) . ?
C14 C20 1.519(3) . ?
C15 C16 1.368(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.376(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(3) . ?
C17 H17 0.9500 . ?
C18 C28A 1.53(3) . ?
C18 C28 1.530(17) . ?
C19 C20 1.534(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.527(4) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.405(3) . ?
C22 C25 1.519(3) . ?
C23 C24 1.404(3) . ?
C23 H23 0.9500 . ?
C24 C26 1.516(3) . ?
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 1.524(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.534(8) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.488(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.501(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.493(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.501(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.510(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.480(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C40 1.465(5) . ?
C38 C40A 1.474(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C41 1.507(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.530(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C40A 1.518(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C40A H40C 0.9900 . ?
C40A H40D 0.9900 . ?
C29A C28A 1.528(9) . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C28A C27A 1.529(9) . ?
C28A H28A 1.0000 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 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
N3 Mg1 O1 103.78(7) . . ?
N3 Mg1 N1 131.83(8) . . ?
O1 Mg1 N1 100.76(7) . . ?
N3 Mg1 N2 121.13(8) . . ?
O1 Mg1 N2 100.49(7) . . ?
N1 Mg1 N2 93.70(7) . . ?
N3 Mg1 C30 29.08(8) . . ?
O1 Mg1 C30 92.34(7) . . ?
N1 Mg1 C30 160.33(8) . . ?
N2 Mg1 C30 98.29(8) . . ?
C38 O1 C39 109.39(16) . . ?
C38 O1 Mg1 126.92(13) . . ?
C39 O1 Mg1 123.56(13) . . ?
C22 N1 C1 118.59(16) . . ?
C22 N1 Mg1 118.41(14) . . ?
C1 N1 Mg1 122.80(12) . . ?
C24 N2 C13 119.10(17) . . ?
C24 N2 Mg1 119.17(13) . . ?
C13 N2 Mg1 121.70(13) . . ?
C34 N3 C30 109.03(19) . . ?
C34 N3 Mg1 132.97(16) . . ?
C30 N3 Mg1 111.15(15) . . ?
C2 C1 C6 120.3(2) . . ?
C2 C1 N1 118.50(18) . . ?
C6 C1 N1 121.11(19) . . ?
C3 C2 C1 118.7(2) . . ?
C3 C2 C7 120.0(2) . . ?
C1 C2 C7 121.3(2) . . ?
C4 C3 C2 121.2(2) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C5 C4 C3 119.8(2) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 121.4(2) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 118.6(2) . . ?
C5 C6 C11 118.8(2) . . ?
C1 C6 C11 122.54(19) . . ?
C2 C7 C8 111.0(2) . . ?
C2 C7 C9 112.8(2) . . ?
C8 C7 C9 109.1(2) . . ?
C2 C7 H7 107.9 . . ?
C8 C7 H7 107.9 . . ?
C9 C7 H7 107.9 . . ?
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 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C10 C11 C6 110.8(2) . . ?
C10 C11 C12 110.4(2) . . ?
C6 C11 C12 112.1(2) . . ?
C10 C11 H11 107.8 . . ?
C6 C11 H11 107.8 . . ?
C12 C11 H11 107.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 120.3(2) . . ?
C14 C13 N2 121.08(19) . . ?
C18 C13 N2 118.52(18) . . ?
C15 C14 C13 118.5(2) . . ?
C15 C14 C20 118.6(2) . . ?
C13 C14 C20 123.0(2) . . ?
C16 C15 C14 121.6(2) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C16 C17 119.9(2) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C18 121.3(2) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C17 C18 C13 118.6(2) . . ?
C17 C18 C28A 121.7(9) . . ?
C13 C18 C28A 119.3(9) . . ?
C17 C18 C28 119.6(5) . . ?
C13 C18 C28 121.8(5) . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C20 C21 111.9(2) . . ?
C14 C20 C19 111.1(3) . . ?
C21 C20 C19 109.3(2) . . ?
C14 C20 H20 108.1 . . ?
C21 C20 H20 108.1 . . ?
C19 C20 H20 108.1 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N1 C22 C23 124.42(18) . . ?
N1 C22 C25 120.39(19) . . ?
C23 C22 C25 115.18(18) . . ?
C24 C23 C22 130.81(19) . . ?
C24 C23 H23 114.6 . . ?
C22 C23 H23 114.6 . . ?
N2 C24 C23 123.91(19) . . ?
N2 C24 C26 121.05(19) . . ?
C23 C24 C26 115.03(18) . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 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 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C27 C28 C18 114.8(11) . . ?
C27 C28 C29 109.9(6) . . ?
C18 C28 C29 108.8(7) . . ?
C27 C28 H28 107.7 . . ?
C18 C28 H28 107.7 . . ?
C29 C28 H28 107.7 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N3 C30 C31 117.5(2) . . ?
N3 C30 Mg1 39.77(10) . . ?
C31 C30 Mg1 133.09(18) . . ?
N3 C30 H30A 107.9 . . ?
C31 C30 H30A 107.9 . . ?
Mg1 C30 H30A 68.2 . . ?
N3 C30 H30B 107.9 . . ?
C31 C30 H30B 107.9 . . ?
Mg1 C30 H30B 118.0 . . ?
H30A C30 H30B 107.2 . . ?
C30 C31 C32 115.4(2) . . ?
C30 C31 H31A 108.4 . . ?
C32 C31 H31A 108.4 . . ?
C30 C31 H31B 108.4 . . ?
C32 C31 H31B 108.4 . . ?
H31A C31 H31B 107.5 . . ?
C33 C32 C31 115.2(3) . . ?
C33 C32 H32A 108.5 . . ?
C31 C32 H32A 108.5 . . ?
C33 C32 H32B 108.5 . . ?
C31 C32 H32B 108.5 . . ?
H32A C32 H32B 107.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N3 C34 C35 114.3(2) . . ?
N3 C34 H34A 108.7 . . ?
C35 C34 H34A 108.7 . . ?
N3 C34 H34B 108.7 . . ?
C35 C34 H34B 108.7 . . ?
H34A C34 H34B 107.6 . . ?
C34 C35 C36 115.2(2) . . ?
C34 C35 H35A 108.5 . . ?
C36 C35 H35A 108.5 . . ?
C34 C35 H35B 108.5 . . ?
C36 C35 H35B 108.5 . . ?
H35A C35 H35B 107.5 . . ?
C37 C36 C35 116.3(3) . . ?
C37 C36 H36A 108.2 . . ?
C35 C36 H36A 108.2 . . ?
C37 C36 H36B 108.2 . . ?
C35 C36 H36B 108.2 . . ?
H36A C36 H36B 107.4 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O1 C38 C40 106.7(2) . . ?
O1 C38 C40A 105.5(3) . . ?
O1 C38 H38A 110.4 . . ?
C40 C38 H38A 110.4 . . ?
O1 C38 H38B 110.4 . . ?
C40 C38 H38B 110.4 . . ?
H38A C38 H38B 108.6 . . ?
O1 C39 C41 105.69(18) . . ?
O1 C39 H39A 110.6 . . ?
C41 C39 H39A 110.6 . . ?
O1 C39 H39B 110.6 . . ?
C41 C39 H39B 110.6 . . ?
H39A C39 H39B 108.7 . . ?
C38 C40 C41 103.1(3) . . ?
C38 C40 H40A 111.2 . . ?
C41 C40 H40A 111.2 . . ?
C38 C40 H40B 111.2 . . ?
C41 C40 H40B 111.2 . . ?
H40A C40 H40B 109.1 . . ?
C39 C41 C40A 104.1(3) . . ?
C39 C41 C40 104.3(2) . . ?
C39 C41 H41A 110.9 . . ?
C40 C41 H41A 110.9 . . ?
C39 C41 H41B 110.9 . . ?
C40 C41 H41B 110.9 . . ?
H41A C41 H41B 108.9 . . ?
C38 C40A C41 103.2(3) . . ?
C38 C40A H40C 111.1 . . ?
C41 C40A H40C 111.1 . . ?
C38 C40A H40D 111.1 . . ?
C41 C40A H40D 111.1 . . ?
H40C C40A H40D 109.1 . . ?
C28A C29A H29D 109.5 . . ?
C28A C29A H29E 109.5 . . ?
H29D C29A H29E 109.5 . . ?
C28A C29A H29F 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C18 C28A C29A 112.7(18) . . ?
C18 C28A C27A 108.5(15) . . ?
C29A C28A C27A 109.8(11) . . ?
C18 C28A H28A 108.6 . . ?
C29A C28A H28A 108.6 . . ?
C27A C28A H28A 108.6 . . ?
C28A C27A H27D 109.5 . . ?
C28A C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
C28A C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C22 N1 C1 C2 -96.9(2) . . . . ?
Mg1 N1 C1 C2 88.5(2) . . . . ?
C22 N1 C1 C6 86.5(2) . . . . ?
Mg1 N1 C1 C6 -88.2(2) . . . . ?
C6 C1 C2 C3 -1.0(3) . . . . ?
N1 C1 C2 C3 -177.72(19) . . . . ?
C6 C1 C2 C7 179.8(2) . . . . ?
N1 C1 C2 C7 3.1(3) . . . . ?
C1 C2 C3 C4 0.8(4) . . . . ?
C7 C2 C3 C4 179.9(2) . . . . ?
C2 C3 C4 C5 0.5(4) . . . . ?
C3 C4 C5 C6 -1.4(4) . . . . ?
C4 C5 C6 C1 1.1(3) . . . . ?
C4 C5 C6 C11 179.5(2) . . . . ?
C2 C1 C6 C5 0.1(3) . . . . ?
N1 C1 C6 C5 176.71(19) . . . . ?
C2 C1 C6 C11 -178.2(2) . . . . ?
N1 C1 C6 C11 -1.5(3) . . . . ?
C3 C2 C7 C8 -87.0(3) . . . . ?
C1 C2 C7 C8 92.2(3) . . . . ?
C3 C2 C7 C9 35.8(3) . . . . ?
C1 C2 C7 C9 -145.1(2) . . . . ?
C5 C6 C11 C10 -68.1(3) . . . . ?
C1 C6 C11 C10 110.2(2) . . . . ?
C5 C6 C11 C12 55.7(3) . . . . ?
C1 C6 C11 C12 -126.0(2) . . . . ?
C24 N2 C13 C14 -87.1(3) . . . . ?
Mg1 N2 C13 C14 90.7(2) . . . . ?
C24 N2 C13 C18 97.2(2) . . . . ?
Mg1 N2 C13 C18 -85.0(2) . . . . ?
C18 C13 C14 C15 0.1(3) . . . . ?
N2 C13 C14 C15 -175.5(2) . . . . ?
C18 C13 C14 C20 -179.6(2) . . . . ?
N2 C13 C14 C20 4.8(4) . . . . ?
C13 C14 C15 C16 -0.3(4) . . . . ?
C20 C14 C15 C16 179.4(3) . . . . ?
C14 C15 C16 C17 0.1(4) . . . . ?
C15 C16 C17 C18 0.3(4) . . . . ?
C16 C17 C18 C13 -0.5(4) . . . . ?
C16 C17 C18 C28A -173.5(5) . . . . ?
C16 C17 C18 C28 176.3(4) . . . . ?
C14 C13 C18 C17 0.2(3) . . . . ?
N2 C13 C18 C17 176.0(2) . . . . ?
C14 C13 C18 C28A 173.5(5) . . . . ?
N2 C13 C18 C28A -10.8(6) . . . . ?
C14 C13 C18 C28 -176.5(3) . . . . ?
N2 C13 C18 C28 -0.7(4) . . . . ?
C15 C14 C20 C21 -60.7(3) . . . . ?
C13 C14 C20 C21 119.0(3) . . . . ?
C15 C14 C20 C19 61.8(3) . . . . ?
C13 C14 C20 C19 -118.5(3) . . . . ?
C1 N1 C22 C23 169.55(19) . . . . ?
Mg1 N1 C22 C23 -15.5(3) . . . . ?
C1 N1 C22 C25 -9.3(3) . . . . ?
Mg1 N1 C22 C25 165.57(15) . . . . ?
N1 C22 C23 C24 -12.6(4) . . . . ?
C25 C22 C23 C24 166.4(2) . . . . ?
C13 N2 C24 C23 -170.89(19) . . . . ?
Mg1 N2 C24 C23 11.2(3) . . . . ?
C13 N2 C24 C26 7.9(3) . . . . ?
Mg1 N2 C24 C26 -170.03(16) . . . . ?
C22 C23 C24 N2 15.1(4) . . . . ?
C22 C23 C24 C26 -163.7(2) . . . . ?
C17 C18 C28 C27 -25.9(7) . . . . ?
C13 C18 C28 C27 150.8(5) . . . . ?
C17 C18 C28 C29 97.7(8) . . . . ?
C13 C18 C28 C29 -85.6(8) . . . . ?
C34 N3 C30 C31 -79.7(3) . . . . ?
Mg1 N3 C30 C31 125.3(2) . . . . ?
C34 N3 C30 Mg1 155.0(2) . . . . ?
N3 C30 C31 C32 177.3(2) . . . . ?
Mg1 C30 C31 C32 -137.1(2) . . . . ?
C30 C31 C32 C33 175.3(3) . . . . ?
C30 N3 C34 C35 170.9(2) . . . . ?
Mg1 N3 C34 C35 -41.6(3) . . . . ?
N3 C34 C35 C36 176.9(2) . . . . ?
C34 C35 C36 C37 166.8(3) . . . . ?
C39 O1 C38 C40 -19.6(3) . . . . ?
Mg1 O1 C38 C40 156.3(2) . . . . ?
C39 O1 C38 C40A 22.3(4) . . . . ?
Mg1 O1 C38 C40A -161.8(3) . . . . ?
C38 O1 C39 C41 -1.1(3) . . . . ?
Mg1 O1 C39 C41 -177.20(18) . . . . ?
O1 C38 C40 C41 31.4(4) . . . . ?
O1 C39 C41 C40A -19.7(4) . . . . ?
O1 C39 C41 C40 20.3(3) . . . . ?
C38 C40 C41 C39 -31.6(4) . . . . ?
O1 C38 C40A C41 -33.8(4) . . . . ?
C39 C41 C40A C38 32.8(5) . . . . ?
C17 C18 C28A C29A 54.0(13) . . . . ?
C13 C18 C28A C29A -119.0(12) . . . . ?
C17 C18 C28A C27A -67.8(14) . . . . ?
C13 C18 C28A C27A 119.2(12) . . . . ?

_refine_diff_density_max         0.774
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.048

####################################################################### 
# 
# 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_ld384
_database_code_depnum_ccdc_archive 'CCDC 1894709'
loop_
_audit_author_name
_audit_author_address
'Alan Kennedy'
;University of Strathclyde
United Kingdom
;
_audit_update_record             
;
2019-01-30 deposited with the CCDC.	2019-03-13 downloaded from the CCDC.
;
_audit_creation_date             2016-02-15
_audit_creation_method           
;
Olex2 1.2
(compiled Jan 19 2015 12:28:14 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C70 H90 Mg2 N10, C7 H8'
_chemical_formula_sum            'C77 H98 Mg2 N10'
_chemical_formula_weight         1212.27
_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                   13.0738(4)
_cell_length_b                   14.2398(5)
_cell_length_c                   19.0456(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.872(3)
_cell_angle_gamma                90
_cell_volume                     3541.2(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7182
_cell_measurement_temperature    123.4
_cell_measurement_theta_max      30.1087
_cell_measurement_theta_min      3.0488
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92990
_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    1.137
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             1308
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.999
_diffrn_reflns_theta_min         3.055
_diffrn_ambient_temperature      123.4
_diffrn_detector_area_resol_mean 16.0727
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -37.00   47.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       20.9636  -37.0000  -30.0000 84

#__ type_ start__ end____ width___ exp.time_
  2 omega   24.00   74.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       20.9636   64.0000   89.0000 50

#__ type_ start__ end____ width___ exp.time_
  3 omega   31.00   75.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       20.9636   37.0000 -180.0000 44

#__ type_ start__ end____ width___ exp.time_
  4 omega  -78.00  -33.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.9011  179.0000  120.0000 45

#__ type_ start__ end____ width___ exp.time_
  5 omega   -9.00   20.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       20.9636   77.0000  -30.0000 29
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0380287000
_diffrn_orient_matrix_UB_12      -0.0344254000
_diffrn_orient_matrix_UB_13      0.0082979000
_diffrn_orient_matrix_UB_21      0.0009486000
_diffrn_orient_matrix_UB_22      0.0137178000
_diffrn_orient_matrix_UB_23      0.0358179000
_diffrn_orient_matrix_UB_31      -0.0389248000
_diffrn_orient_matrix_UB_32      -0.0331540000
_diffrn_orient_matrix_UB_33      0.0062169000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6862
_reflns_number_total             9058
_reflns_odcompleteness_completeness 99.68
_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         0.617
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         9058
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0497
_refine_ls_restrained_S_all      1.017
_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)+(0.0544P)²+1.4945P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1297
_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. Restrained distances
 C36-C42 = C36A-C42A
 1.47 with sigma of 0.01
 C41A-C42A = C37A-C42A = C41-C42 = C37-C42
 2.48 with sigma of 0.01
3. Rigid bond restraints
 C42A, C36A, C37A, C38A, C39A, C40A, C41A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C42, C36, C37, C38, C39, C40, C41
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C42A \\sim C36A \\sim C37A \\sim C38A \\sim C39A \\sim C40A \\sim C41A: within
1.7A with sigma of 0.02 and sigma for terminal atoms of 0.02
C42 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41: within 1.7A
with sigma of 0.02 and sigma for terminal atoms of 0.02
Uanis(C42) = Uanis(C42A)
Uanis(C36) = Uanis(C36A)
Uanis(C37) = Uanis(C37A)
Uanis(C38) = Uanis(C38A)
Uanis(C39) = Uanis(C39A)
Uanis(C40) = Uanis(C40A)
Uanis(C41) = Uanis(C41A)
5. Others
 Fixed Sof: C42(0.33) H42A(0.33) H42B(0.33) H42C(0.33) C36(0.33) C37(0.33)
 H37(0.33) C38(0.33) H38(0.33) C39(0.33) H39(0.33) C40(0.33) H40(0.33)
 C41(0.33) H41(0.33) C42A(0.17) H42D(0.17) H42E(0.17) H42F(0.17) C36A(0.17)
 C37A(0.17) H37A(0.17) C38A(0.17) H38A(0.17) C39A(0.17) H39A(0.17) C40A(0.17)
 H40A(0.17) C41A(0.17) H41A(0.17)
6.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C31(H31),
 C32(H32), C33(H33), C34(H34), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41),
  C37A(H37A), C38A(H38A), C39A(H39A), C40A(H40A), C41A(H41A)
6.c Fitted hexagon refined as free rotating group:
 C36(C37,C38,C39,C40,C41), C36A(C37A,C38A,C39A,C40A,C41A)
6.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C42(H42A,H42B,H42C),
 C42A(H42D,H42E,H42F)
;
_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 0.10855(3) 0.59573(3) 0.51892(2) 0.01702(11) Uani 1 1 d . . . . .
N1 N 0.22807(9) 0.63763(8) 0.46284(6) 0.0185(2) Uani 1 1 d . . . . .
N2 N 0.15094(8) 0.67018(8) 0.60594(6) 0.0164(2) Uani 1 1 d . . . . .
N3 N 0.11687(9) 0.45288(9) 0.53784(6) 0.0201(2) Uani 1 1 d . . . . .
N4 N 0.04013(9) 0.39148(9) 0.52212(6) 0.0208(3) Uani 1 1 d . . . . .
N5 N 0.06396(9) 0.30399(9) 0.53968(7) 0.0237(3) Uani 1 1 d . . . . .
C1 C 0.31382(10) 0.66764(10) 0.49595(8) 0.0195(3) Uani 1 1 d . . . . .
C2 C 0.32305(10) 0.68875(10) 0.56803(8) 0.0205(3) Uani 1 1 d . . . . .
H2 H 0.3911 0.7003 0.5858 0.025 Uiso 1 1 calc R . . . .
C3 C 0.24802(10) 0.69548(10) 0.61798(7) 0.0179(3) Uani 1 1 d . . . . .
C4 C 0.41078(11) 0.68108(13) 0.45662(8) 0.0281(3) Uani 1 1 d . . . . .
H4A H 0.4577 0.6287 0.4671 0.042 Uiso 1 1 calc GR . . . .
H4B H 0.4438 0.7401 0.4714 0.042 Uiso 1 1 calc GR . . . .
H4C H 0.3935 0.6831 0.4060 0.042 Uiso 1 1 calc GR . . . .
C5 C 0.28472(11) 0.73351(12) 0.68922(8) 0.0250(3) Uani 1 1 d . . . . .
H5A H 0.2289 0.7680 0.7101 0.038 Uiso 1 1 calc GR . . . .
H5B H 0.3428 0.7758 0.6836 0.038 Uiso 1 1 calc GR . . . .
H5C H 0.3061 0.6813 0.7201 0.038 Uiso 1 1 calc GR . . . .
C6 C 0.22387(10) 0.62788(11) 0.38752(7) 0.0206(3) Uani 1 1 d . . . . .
C7 C 0.17990(11) 0.70131(11) 0.34674(8) 0.0250(3) Uani 1 1 d . . . . .
C8 C 0.17382(12) 0.69098(13) 0.27387(8) 0.0321(4) Uani 1 1 d . . . . .
H8 H 0.1451 0.7401 0.2455 0.038 Uiso 1 1 calc R . . . .
C9 C 0.20883(12) 0.61058(14) 0.24218(8) 0.0358(4) Uani 1 1 d . . . . .
H9 H 0.2049 0.6052 0.1924 0.043 Uiso 1 1 calc R . . . .
C10 C 0.24924(12) 0.53855(13) 0.28276(8) 0.0314(4) Uani 1 1 d . . . . .
H10 H 0.2720 0.4832 0.2605 0.038 Uiso 1 1 calc R . . . .
C11 C 0.25760(11) 0.54473(12) 0.35605(8) 0.0241(3) Uani 1 1 d . . . . .
C12 C 0.14167(13) 0.79032(12) 0.38102(9) 0.0307(4) Uani 1 1 d . . . . .
H12 H 0.1190 0.7724 0.4286 0.037 Uiso 1 1 calc R . . . .
C13 C 0.04970(14) 0.83460(15) 0.34104(11) 0.0426(5) Uani 1 1 d . . . . .
H13A H 0.0717 0.8620 0.2971 0.064 Uiso 1 1 calc GR . . . .
H13B H 0.0207 0.8839 0.3699 0.064 Uiso 1 1 calc GR . . . .
H13C H -0.0023 0.7864 0.3305 0.064 Uiso 1 1 calc GR . . . .
C14 C 0.22777(15) 0.86261(14) 0.39209(12) 0.0445(5) Uani 1 1 d . . . . .
H14A H 0.2832 0.8356 0.4222 0.067 Uiso 1 1 calc GR . . . .
H14B H 0.2011 0.9187 0.4147 0.067 Uiso 1 1 calc GR . . . .
H14C H 0.2540 0.8798 0.3465 0.067 Uiso 1 1 calc GR . . . .
C15 C 0.30076(12) 0.46211(12) 0.39816(8) 0.0276(3) Uani 1 1 d . . . . .
H15 H 0.3023 0.4797 0.4490 0.033 Uiso 1 1 calc R . . . .
C16 C 0.41052(13) 0.43825(15) 0.37946(11) 0.0425(5) Uani 1 1 d . . . . .
H16A H 0.4110 0.4204 0.3298 0.064 Uiso 1 1 calc GR . . . .
H16B H 0.4361 0.3859 0.4087 0.064 Uiso 1 1 calc GR . . . .
H16C H 0.4545 0.4932 0.3879 0.064 Uiso 1 1 calc GR . . . .
C17 C 0.23277(14) 0.37555(13) 0.38811(10) 0.0372(4) Uani 1 1 d . . . . .
H17A H 0.1626 0.3913 0.3997 0.056 Uiso 1 1 calc GR . . . .
H17B H 0.2589 0.3251 0.4191 0.056 Uiso 1 1 calc GR . . . .
H17C H 0.2332 0.3547 0.3391 0.056 Uiso 1 1 calc GR . . . .
C18 C 0.07811(10) 0.68938(10) 0.65831(7) 0.0181(3) Uani 1 1 d . . . . .
C19 C 0.01957(11) 0.77244(11) 0.65193(8) 0.0227(3) Uani 1 1 d . . . . .
C20 C -0.04985(12) 0.79098(12) 0.70303(9) 0.0307(4) Uani 1 1 d . . . . .
H20 H -0.0881 0.8477 0.7006 0.037 Uiso 1 1 calc R . . . .
C21 C -0.06453(12) 0.72882(14) 0.75733(9) 0.0331(4) Uani 1 1 d . . . . .
H21 H -0.1117 0.7434 0.7921 0.040 Uiso 1 1 calc R . . . .
C22 C -0.01062(11) 0.64552(13) 0.76096(8) 0.0282(3) Uani 1 1 d . . . . .
H22 H -0.0231 0.6020 0.7973 0.034 Uiso 1 1 calc R . . . .
C23 C 0.06206(10) 0.62414(11) 0.71196(7) 0.0205(3) Uani 1 1 d . . . . .
C24 C 0.11915(11) 0.53185(11) 0.71719(8) 0.0238(3) Uani 1 1 d . . . . .
H24 H 0.1664 0.5294 0.6775 0.029 Uiso 1 1 calc R . . . .
C25 C 0.18453(15) 0.52257(14) 0.78575(10) 0.0412(4) Uani 1 1 d . . . . .
H25A H 0.2324 0.5754 0.7901 0.062 Uiso 1 1 calc GR . . . .
H25B H 0.2230 0.4635 0.7854 0.062 Uiso 1 1 calc GR . . . .
H25C H 0.1400 0.5228 0.8257 0.062 Uiso 1 1 calc GR . . . .
C26 C 0.04689(14) 0.44811(13) 0.70929(10) 0.0360(4) Uani 1 1 d . . . . .
H26A H 0.0032 0.4456 0.7496 0.054 Uiso 1 1 calc GR . . . .
H26B H 0.0870 0.3901 0.7073 0.054 Uiso 1 1 calc GR . . . .
H26C H 0.0040 0.4548 0.6659 0.054 Uiso 1 1 calc GR . . . .
C27 C 0.03129(12) 0.83957(11) 0.59082(9) 0.0280(3) Uani 1 1 d . . . . .
H27 H 0.0547 0.8017 0.5504 0.034 Uiso 1 1 calc R . . . .
C28 C 0.11307(15) 0.91395(13) 0.60740(12) 0.0442(5) Uani 1 1 d . . . . .
H28A H 0.0951 0.9497 0.6490 0.066 Uiso 1 1 calc GR . . . .
H28B H 0.1171 0.9566 0.5673 0.066 Uiso 1 1 calc GR . . . .
H28C H 0.1795 0.8833 0.6166 0.066 Uiso 1 1 calc GR . . . .
C29 C -0.06963(14) 0.88653(13) 0.56657(11) 0.0405(4) Uani 1 1 d . . . . .
H29A H -0.1225 0.8384 0.5584 0.061 Uiso 1 1 calc GR . . . .
H29B H -0.0603 0.9211 0.5228 0.061 Uiso 1 1 calc GR . . . .
H29C H -0.0908 0.9302 0.6029 0.061 Uiso 1 1 calc GR . . . .
C30 C 0.19469(10) 0.40092(10) 0.56754(7) 0.0200(3) Uani 1 1 d . . . . .
C31 C 0.29254(10) 0.42705(11) 0.59588(8) 0.0227(3) Uani 1 1 d . . . . .
H31 H 0.3161 0.4901 0.5950 0.027 Uiso 1 1 calc R . . . .
C32 C 0.35144(11) 0.35585(13) 0.62464(9) 0.0295(4) Uani 1 1 d . . . . .
H32 H 0.4171 0.3706 0.6453 0.035 Uiso 1 1 calc R . . . .
C33 C 0.31842(12) 0.26145(13) 0.62485(9) 0.0333(4) Uani 1 1 d . . . . .
H33 H 0.3629 0.2147 0.6447 0.040 Uiso 1 1 calc R . . . .
C34 C 0.22416(12) 0.23570(12) 0.59727(9) 0.0305(4) Uani 1 1 d . . . . .
H34 H 0.2021 0.1721 0.5974 0.037 Uiso 1 1 calc R . . . .
C35 C 0.16106(11) 0.30763(11) 0.56864(8) 0.0230(3) Uani 1 1 d . . . . .
C42 C 0.5943(6) 0.8540(6) 0.5522(4) 0.075(2) Uani 0.33 1 d D U P A -1
H42A H 0.5636 0.8355 0.5960 0.112 Uiso 0.33 1 calc GR . P A -1
H42B H 0.6655 0.8733 0.5623 0.112 Uiso 0.33 1 calc GR . P A -1
H42C H 0.5925 0.8008 0.5196 0.112 Uiso 0.33 1 calc GR . P A -1
C36 C 0.5357(5) 0.9335(6) 0.5199(4) 0.059(2) Uani 0.33 1 d D U P A -1
C37 C 0.4325(6) 0.9453(7) 0.5320(6) 0.062(2) Uani 0.33 1 d DG U P A -1
H37 H 0.3984 0.9012 0.5600 0.074 Uiso 0.33 1 calc R . P A -1
C38 C 0.3792(6) 1.0217(8) 0.5031(7) 0.0705(19) Uani 0.33 1 d G U P A -1
H38 H 0.3087 1.0297 0.5113 0.085 Uiso 0.33 1 calc R . P A -1
C39 C 0.4292(7) 1.0862(6) 0.4621(6) 0.082(3) Uani 0.33 1 d G U P A -1
H39 H 0.3928 1.1384 0.4423 0.098 Uiso 0.33 1 calc R . P A -1
C40 C 0.5324(7) 1.0745(6) 0.4500(5) 0.077(3) Uani 0.33 1 d G U P A -1
H40 H 0.5665 1.1186 0.4220 0.092 Uiso 0.33 1 calc R . P A -1
C41 C 0.5856(5) 0.9981(6) 0.4790(5) 0.074(3) Uani 0.33 1 d DG U P A -1
H41 H 0.6562 0.9901 0.4707 0.089 Uiso 0.33 1 calc R . P A -1
C42A C 0.6237(13) 0.9164(15) 0.5297(12) 0.075(2) Uani 0.17 1 d D U P B -2
H42D H 0.6803 0.9535 0.5509 0.112 Uiso 0.17 1 calc GR . P B -2
H42E H 0.6473 0.8822 0.4889 0.112 Uiso 0.17 1 calc GR . P B -2
H42F H 0.5998 0.8716 0.5643 0.112 Uiso 0.17 1 calc GR . P B -2
C36A C 0.5388(10) 0.9795(9) 0.5070(8) 0.059(2) Uani 0.17 1 d D U P B -2
C37A C 0.4426(11) 0.9672(13) 0.5336(11) 0.062(2) Uani 0.17 1 d DG U P B -2
H37A H 0.4319 0.9192 0.5671 0.074 Uiso 0.17 1 calc R . P B -2
C38A C 0.3619(11) 1.0253(17) 0.5112(15) 0.0705(19) Uani 0.17 1 d G U P B -2
H38A H 0.2962 1.0169 0.5293 0.085 Uiso 0.17 1 calc R . P B -2
C39A C 0.3775(11) 1.0955(14) 0.4622(12) 0.082(3) Uani 0.17 1 d G U P B -2
H39A H 0.3224 1.1352 0.4468 0.098 Uiso 0.17 1 calc R . P B -2
C40A C 0.4737(12) 1.1078(10) 0.4356(8) 0.077(3) Uani 0.17 1 d G U P B -2
H40A H 0.4844 1.1558 0.4022 0.092 Uiso 0.17 1 calc R . P B -2
C41A C 0.5544(10) 1.0497(11) 0.4581(8) 0.074(3) Uani 0.17 1 d DG U P B -2
H41A H 0.6201 1.0581 0.4399 0.089 Uiso 0.17 1 calc R . P B -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N1 2.0262(12) . ?
Mg1 N2 2.0214(12) . ?
Mg1 N3 2.0678(13) . ?
Mg1 N4 2.0665(12) 3_566 ?
N1 C1 1.3290(18) . ?
N1 C6 1.4395(18) . ?
N2 C3 1.3282(17) . ?
N2 C18 1.4392(17) . ?
N3 N4 1.3530(16) . ?
N3 C30 1.3582(18) . ?
N4 Mg1 2.0665(12) 3_566 ?
N4 N5 1.3230(17) . ?
N5 C35 1.3596(19) . ?
C1 C2 1.405(2) . ?
C1 C4 1.5165(19) . ?
C2 H2 0.9500 . ?
C2 C3 1.4036(19) . ?
C3 C5 1.5163(19) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.408(2) . ?
C6 C11 1.408(2) . ?
C7 C8 1.394(2) . ?
C7 C12 1.522(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.383(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.374(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.397(2) . ?
C11 C15 1.517(2) . ?
C12 H12 1.0000 . ?
C12 C13 1.527(2) . ?
C12 C14 1.532(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.534(2) . ?
C15 C17 1.526(2) . ?
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 1.411(2) . ?
C18 C23 1.405(2) . ?
C19 C20 1.389(2) . ?
C19 C27 1.520(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.382(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.380(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.398(2) . ?
C23 C24 1.512(2) . ?
C24 H24 1.0000 . ?
C24 C25 1.530(2) . ?
C24 C26 1.524(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 1.0000 . ?
C27 C28 1.527(2) . ?
C27 C29 1.530(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.4132(19) . ?
C30 C35 1.400(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.371(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.412(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.365(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.408(2) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C42 C36 1.482(6) . ?
C36 C37 1.3900 . ?
C36 C41 1.3900 . ?
C37 H37 0.9500 . ?
C37 C38 1.3900 . ?
C38 H38 0.9500 . ?
C38 C39 1.3900 . ?
C39 H39 0.9500 . ?
C39 C40 1.3900 . ?
C40 H40 0.9500 . ?
C40 C41 1.3900 . ?
C41 H41 0.9500 . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
C42A C36A 1.475(6) . ?
C36A C37A 1.3900 . ?
C36A C41A 1.3900 . ?
C37A H37A 0.9500 . ?
C37A C38A 1.3900 . ?
C38A H38A 0.9500 . ?
C38A C39A 1.3900 . ?
C39A H39A 0.9500 . ?
C39A C40A 1.3900 . ?
C40A H40A 0.9500 . ?
C40A C41A 1.3900 . ?
C41A H41A 0.9500 . ?

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 N3 110.26(5) . . ?
N1 Mg1 N4 120.69(5) . 3_566 ?
N2 Mg1 N1 95.21(5) . . ?
N2 Mg1 N3 111.30(5) . . ?
N2 Mg1 N4 118.55(5) . 3_566 ?
N4 Mg1 N3 101.12(5) 3_566 . ?
C1 N1 Mg1 119.93(9) . . ?
C1 N1 C6 119.54(11) . . ?
C6 N1 Mg1 120.33(9) . . ?
C3 N2 Mg1 120.27(9) . . ?
C3 N2 C18 119.25(11) . . ?
C18 N2 Mg1 120.27(9) . . ?
N4 N3 Mg1 124.42(9) . . ?
N4 N3 C30 105.78(12) . . ?
C30 N3 Mg1 129.81(10) . . ?
N3 N4 Mg1 134.41(9) . 3_566 ?
N5 N4 Mg1 112.56(9) . 3_566 ?
N5 N4 N3 112.95(11) . . ?
N4 N5 C35 105.66(12) . . ?
N1 C1 C2 124.18(12) . . ?
N1 C1 C4 120.81(12) . . ?
C2 C1 C4 115.00(12) . . ?
C1 C2 H2 114.8 . . ?
C3 C2 C1 130.42(13) . . ?
C3 C2 H2 114.8 . . ?
N2 C3 C2 123.97(12) . . ?
N2 C3 C5 120.54(12) . . ?
C2 C3 C5 115.49(12) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 118.18(13) . . ?
C11 C6 N1 120.54(13) . . ?
C11 C6 C7 121.18(13) . . ?
C6 C7 C12 121.05(14) . . ?
C8 C7 C6 118.18(15) . . ?
C8 C7 C12 120.76(15) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.22(16) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 119.92(15) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.2 . . ?
C9 C10 C11 121.58(16) . . ?
C11 C10 H10 119.2 . . ?
C6 C11 C15 122.92(13) . . ?
C10 C11 C6 117.88(15) . . ?
C10 C11 C15 119.20(15) . . ?
C7 C12 H12 107.2 . . ?
C7 C12 C13 113.42(15) . . ?
C7 C12 C14 111.34(14) . . ?
C13 C12 H12 107.2 . . ?
C13 C12 C14 110.23(15) . . ?
C14 C12 H12 107.2 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15 107.9 . . ?
C11 C15 C16 112.12(14) . . ?
C11 C15 C17 111.18(13) . . ?
C16 C15 H15 107.9 . . ?
C17 C15 H15 107.9 . . ?
C17 C15 C16 109.74(14) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N2 118.33(12) . . ?
C23 C18 N2 120.44(12) . . ?
C23 C18 C19 121.14(13) . . ?
C18 C19 C27 121.22(13) . . ?
C20 C19 C18 118.02(14) . . ?
C20 C19 C27 120.77(14) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.52(15) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.90(14) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 121.08(15) . . ?
C23 C22 H22 119.5 . . ?
C18 C23 C24 122.11(13) . . ?
C22 C23 C18 118.21(14) . . ?
C22 C23 C24 119.67(14) . . ?
C23 C24 H24 107.6 . . ?
C23 C24 C25 112.59(13) . . ?
C23 C24 C26 111.84(13) . . ?
C25 C24 H24 107.6 . . ?
C26 C24 H24 107.6 . . ?
C26 C24 C25 109.49(14) . . ?
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 . . ?
C19 C27 H27 107.2 . . ?
C19 C27 C28 112.00(13) . . ?
C19 C27 C29 112.81(14) . . ?
C28 C27 H27 107.2 . . ?
C28 C27 C29 110.10(14) . . ?
C29 C27 H27 107.2 . . ?
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 . . ?
N3 C30 C31 131.34(14) . . ?
N3 C30 C35 107.09(12) . . ?
C35 C30 C31 121.54(13) . . ?
C30 C31 H31 122.0 . . ?
C32 C31 C30 115.95(14) . . ?
C32 C31 H31 122.0 . . ?
C31 C32 H32 118.7 . . ?
C31 C32 C33 122.66(14) . . ?
C33 C32 H32 118.7 . . ?
C32 C33 H33 119.2 . . ?
C34 C33 C32 121.65(15) . . ?
C34 C33 H33 119.2 . . ?
C33 C34 H34 121.5 . . ?
C33 C34 C35 116.98(15) . . ?
C35 C34 H34 121.5 . . ?
N5 C35 C30 108.52(13) . . ?
N5 C35 C34 130.28(14) . . ?
C30 C35 C34 121.19(14) . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C36 C42 H42A 109.5 . . ?
C36 C42 H42B 109.5 . . ?
C36 C42 H42C 109.5 . . ?
C37 C36 C42 120.6(4) . . ?
C37 C36 C41 120.0 . . ?
C41 C36 C42 119.4(4) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 120.0 . . ?
C41 C40 H40 120.0 . . ?
C36 C41 H41 120.0 . . ?
C40 C41 C36 120.0 . . ?
C40 C41 H41 120.0 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C36A C42A H42D 109.5 . . ?
C36A C42A H42E 109.5 . . ?
C36A C42A H42F 109.5 . . ?
C37A C36A C42A 119.9(5) . . ?
C37A C36A C41A 120.0 . . ?
C41A C36A C42A 120.1(5) . . ?
C36A C37A H37A 120.0 . . ?
C38A C37A C36A 120.0 . . ?
C38A C37A H37A 120.0 . . ?
C37A C38A H38A 120.0 . . ?
C39A C38A C37A 120.0 . . ?
C39A C38A H38A 120.0 . . ?
C38A C39A H39A 120.0 . . ?
C40A C39A C38A 120.0 . . ?
C40A C39A H39A 120.0 . . ?
C39A C40A H40A 120.0 . . ?
C39A C40A C41A 120.0 . . ?
C41A C40A H40A 120.0 . . ?
C36A C41A H41A 120.0 . . ?
C40A C41A C36A 120.0 . . ?
C40A C41A H41A 120.0 . . ?

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 -11.84(19) . . . . ?
Mg1 N1 C1 C4 167.89(11) . . . . ?
Mg1 N1 C6 C7 87.49(14) . . . . ?
Mg1 N1 C6 C11 -88.95(14) . . . . ?
Mg1 N2 C3 C2 11.83(19) . . . . ?
Mg1 N2 C3 C5 -167.54(10) . . . . ?
Mg1 N2 C18 C19 -90.35(14) . . . . ?
Mg1 N2 C18 C23 86.10(14) . . . . ?
Mg1 N3 N4 Mg1 -3.13(19) . . . 3_566 ?
Mg1 N3 N4 N5 -179.66(9) . . . . ?
Mg1 N3 C30 C31 1.4(2) . . . . ?
Mg1 N3 C30 C35 179.50(10) . . . . ?
Mg1 N4 N5 C35 -177.11(9) 3_566 . . . ?
N1 C1 C2 C3 -9.0(3) . . . . ?
N1 C6 C7 C8 -178.63(13) . . . . ?
N1 C6 C7 C12 2.4(2) . . . . ?
N1 C6 C11 C10 178.44(13) . . . . ?
N1 C6 C11 C15 -0.7(2) . . . . ?
N2 C18 C19 C20 -179.38(13) . . . . ?
N2 C18 C19 C27 1.01(19) . . . . ?
N2 C18 C23 C22 -179.09(12) . . . . ?
N2 C18 C23 C24 -0.2(2) . . . . ?
N3 N4 N5 C35 0.21(16) . . . . ?
N3 C30 C31 C32 177.44(15) . . . . ?
N3 C30 C35 N5 0.12(16) . . . . ?
N3 C30 C35 C34 -179.20(14) . . . . ?
N4 N3 C30 C31 -178.09(14) . . . . ?
N4 N3 C30 C35 0.01(15) . . . . ?
N4 N5 C35 C30 -0.20(16) . . . . ?
N4 N5 C35 C34 179.04(16) . . . . ?
C1 N1 C6 C7 -97.60(16) . . . . ?
C1 N1 C6 C11 85.95(17) . . . . ?
C1 C2 C3 N2 9.0(3) . . . . ?
C1 C2 C3 C5 -171.57(15) . . . . ?
C3 N2 C18 C19 94.88(15) . . . . ?
C3 N2 C18 C23 -88.67(16) . . . . ?
C4 C1 C2 C3 171.27(15) . . . . ?
C6 N1 C1 C2 173.23(14) . . . . ?
C6 N1 C1 C4 -7.0(2) . . . . ?
C6 C7 C8 C9 0.7(2) . . . . ?
C6 C7 C12 C13 -147.95(15) . . . . ?
C6 C7 C12 C14 87.03(18) . . . . ?
C6 C11 C15 C16 -120.71(16) . . . . ?
C6 C11 C15 C17 116.03(16) . . . . ?
C7 C6 C11 C10 2.1(2) . . . . ?
C7 C6 C11 C15 -177.04(13) . . . . ?
C7 C8 C9 C10 0.9(2) . . . . ?
C8 C7 C12 C13 33.1(2) . . . . ?
C8 C7 C12 C14 -91.91(18) . . . . ?
C8 C9 C10 C11 -1.0(2) . . . . ?
C9 C10 C11 C6 -0.5(2) . . . . ?
C9 C10 C11 C15 178.70(14) . . . . ?
C10 C11 C15 C16 60.16(19) . . . . ?
C10 C11 C15 C17 -63.10(18) . . . . ?
C11 C6 C7 C8 -2.2(2) . . . . ?
C11 C6 C7 C12 178.82(13) . . . . ?
C12 C7 C8 C9 179.66(14) . . . . ?
C18 N2 C3 C2 -173.40(13) . . . . ?
C18 N2 C3 C5 7.2(2) . . . . ?
C18 C19 C20 C21 -2.3(2) . . . . ?
C18 C19 C27 C28 -89.89(18) . . . . ?
C18 C19 C27 C29 145.22(14) . . . . ?
C18 C23 C24 C25 118.77(16) . . . . ?
C18 C23 C24 C26 -117.45(15) . . . . ?
C19 C18 C23 C22 -2.7(2) . . . . ?
C19 C18 C23 C24 176.11(13) . . . . ?
C19 C20 C21 C22 -1.0(2) . . . . ?
C20 C19 C27 C28 90.51(18) . . . . ?
C20 C19 C27 C29 -34.4(2) . . . . ?
C20 C21 C22 C23 2.5(2) . . . . ?
C21 C22 C23 C18 -0.7(2) . . . . ?
C21 C22 C23 C24 -179.53(14) . . . . ?
C22 C23 C24 C25 -62.40(19) . . . . ?
C22 C23 C24 C26 61.37(18) . . . . ?
C23 C18 C19 C20 4.2(2) . . . . ?
C23 C18 C19 C27 -175.42(13) . . . . ?
C27 C19 C20 C21 177.29(14) . . . . ?
C30 N3 N4 Mg1 176.39(10) . . . 3_566 ?
C30 N3 N4 N5 -0.14(16) . . . . ?
C30 C31 C32 C33 1.5(2) . . . . ?
C31 C30 C35 N5 178.44(13) . . . . ?
C31 C30 C35 C34 -0.9(2) . . . . ?
C31 C32 C33 C34 -1.2(3) . . . . ?
C32 C33 C34 C35 -0.1(3) . . . . ?
C33 C34 C35 N5 -178.03(16) . . . . ?
C33 C34 C35 C30 1.1(2) . . . . ?
C35 C30 C31 C32 -0.4(2) . . . . ?
C42 C36 C37 C38 178.2(7) . . . . ?
C42 C36 C41 C40 -178.2(7) . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C37 C36 C41 C40 0.0 . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C39 C40 C41 C36 0.0 . . . . ?
C41 C36 C37 C38 0.0 . . . . ?
C42A C36A C37A C38A -179(2) . . . . ?
C42A C36A C41A C40A 179(2) . . . . ?
C36A C37A C38A C39A 0.0 . . . . ?
C37A C36A C41A C40A 0.0 . . . . ?
C37A C38A C39A C40A 0.0 . . . . ?
C38A C39A C40A C41A 0.0 . . . . ?
C39A C40A C41A C36A 0.0 . . . . ?
C41A C36A C37A C38A 0.0 . . . . ?

_olex2_submission_original_sample_id LD384
_olex2_submission_special_instructions 'No special instructions were received'



#===END
####################################################################### 
# 
# 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_lb14111a
_database_code_depnum_ccdc_archive 'CCDC 1894708'
loop_
_audit_author_name
_audit_author_address
'Alan Kennedy'
;University of Strathclyde
United Kingdom
;
_audit_update_record             
;
2019-01-30 deposited with the CCDC.	2019-03-13 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         'C41 H51 Mg N3'
_chemical_formula_sum            'C41 H51 Mg N3'
_chemical_formula_weight         610.15

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'

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

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

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

_cell_length_a                   18.4812(9)
_cell_length_b                   18.3287(10)
_cell_length_c                   10.6762(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.832(4)
_cell_angle_gamma                90
_cell_volume                     3616.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    10198
_cell_measurement_theta_min      2.9244
_cell_measurement_theta_max      30.2258

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_F_000             1320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.080
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.76011
_exptl_absorpt_correction_T_max  1.00000
_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_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'OxfordDiffraction XCalibur E'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35713
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.929
_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_full        27.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8708
_reflns_number_gt                6222
_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       
;
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    SIR92
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  SHELXL
_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)+(0.0530P)²+0.6243P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8708
_refine_ls_number_parameters     416
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0474
_refine_ls_wR_factor_ref         0.1224
_refine_ls_wR_factor_gt          0.1093
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.002
_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 0.24292(2) 0.53906(3) 1.17701(4) 0.02415(12) Uani 1 1 d . . . . .
N1 N 0.15992(6) 0.53365(6) 1.29573(10) 0.0235(2) Uani 1 1 d . . . . .
N2 N 0.32108(6) 0.54269(6) 1.30778(10) 0.0233(2) Uani 1 1 d . . . . .
N3 N 0.24783(7) 0.54375(7) 0.99319(10) 0.0286(3) Uani 1 1 d . . . . .
C1 C 0.30639(8) 0.55747(8) 1.42716(12) 0.0266(3) Uani 1 1 d . . . . .
C2 C 0.23648(8) 0.55955(8) 1.47539(12) 0.0278(3) Uani 1 1 d . . . . .
H2 H 0.2339 0.5751 1.5601 0.033 Uiso 1 1 calc R U . . .
C3 C 0.16964(7) 0.54237(8) 1.41918(12) 0.0258(3) Uani 1 1 d . . . . .
C4 C 0.10773(9) 0.53161(10) 1.50865(14) 0.0411(4) Uani 1 1 d . . . . .
H4A H 0.0641 0.5174 1.4614 0.062 Uiso 1 1 calc R U . . .
H4B H 0.0987 0.5773 1.5536 0.062 Uiso 1 1 calc R U . . .
H4C H 0.1203 0.4932 1.5689 0.062 Uiso 1 1 calc R U . . .
C5 C 0.36717(9) 0.57076(11) 1.52053(14) 0.0417(4) Uani 1 1 d . . . . .
H5A H 0.4132 0.5738 1.4763 0.063 Uiso 1 1 calc R U . . .
H5B H 0.3693 0.5304 1.5808 0.063 Uiso 1 1 calc R U . . .
H5C H 0.3585 0.6166 1.5651 0.063 Uiso 1 1 calc R U . . .
C6 C 0.26227(8) 0.48195(8) 0.91993(12) 0.0276(3) Uani 1 1 d . . . . .
C7 C 0.30842(9) 0.42838(9) 0.96767(15) 0.0370(4) Uani 1 1 d . . . . .
H7 H 0.3325 0.4363 1.0457 0.044 Uiso 1 1 calc R U . . .
C8 C 0.22910(9) 0.46841(9) 0.80368(14) 0.0344(3) Uani 1 1 d . . . . .
H8 H 0.1971 0.5037 0.7687 0.041 Uiso 1 1 calc R U . . .
C9 C 0.24199(11) 0.40486(10) 0.73906(16) 0.0479(4) Uani 1 1 d . . . . .
H9 H 0.2196 0.3974 0.6594 0.057 Uiso 1 1 calc R U . . .
C10 C 0.20459(9) 0.66689(9) 1.00483(14) 0.0388(4) Uani 1 1 d . . . . .
H10 H 0.1845 0.6554 1.0838 0.047 Uiso 1 1 calc R U . . .
C11 C 0.23872(8) 0.61165(8) 0.93703(12) 0.0274(3) Uani 1 1 d . . . . .
C12 C 0.26631(8) 0.63145(9) 0.82007(13) 0.0323(3) Uani 1 1 d . . . . .
H12 H 0.2900 0.5958 0.7708 0.039 Uiso 1 1 calc R U . . .
C13 C 0.25964(10) 0.70180(10) 0.77542(15) 0.0426(4) Uani 1 1 d . . . . .
H13 H 0.2781 0.7135 0.6953 0.051 Uiso 1 1 calc R U . . .
C14 C 0.19924(10) 0.73722(10) 0.96086(16) 0.0482(4) Uani 1 1 d . . . . .
H14 H 0.1765 0.7735 1.0103 0.058 Uiso 1 1 calc R U . . .
C15 C 0.22662(11) 0.75550(10) 0.84530(17) 0.0489(4) Uani 1 1 d . . . . .
H15 H 0.2228 0.8040 0.8145 0.059 Uiso 1 1 calc R U . . .
C16 C 0.31979(10) 0.36402(10) 0.90400(18) 0.0480(4) Uani 1 1 d . . . . .
H16 H 0.3504 0.3277 0.9398 0.058 Uiso 1 1 calc R U . . .
C17 C 0.50123(8) 0.55584(10) 1.15829(15) 0.0389(4) Uani 1 1 d . . . . .
H17 H 0.5286 0.5895 1.1107 0.047 Uiso 1 1 calc R U . . .
C18 C 0.43331(8) 0.57660(8) 1.20134(13) 0.0289(3) Uani 1 1 d . . . . .
C19 C 0.39403(7) 0.52579(8) 1.27177(12) 0.0243(3) Uani 1 1 d . . . . .
C20 C 0.42267(8) 0.45662(8) 1.29928(14) 0.0311(3) Uani 1 1 d . . . . .
C21 C 0.38154(9) 0.40057(9) 1.37581(17) 0.0424(4) Uani 1 1 d . . . . .
H21 H 0.3375 0.4250 1.4094 0.051 Uiso 1 1 calc R U . . .
C22 C 0.35645(13) 0.33678(11) 1.2950(2) 0.0673(6) Uani 1 1 d . . . . .
H22A H 0.3246 0.3547 1.2275 0.101 Uiso 1 1 calc R U . . .
H22B H 0.3300 0.3019 1.3466 0.101 Uiso 1 1 calc R U . . .
H22C H 0.3986 0.3126 1.2588 0.101 Uiso 1 1 calc R U . . .
C23 C 0.40562(9) 0.65296(9) 1.17641(14) 0.0350(4) Uani 1 1 d . . . . .
H23 H 0.3528 0.6535 1.1954 0.042 Uiso 1 1 calc R U . . .
C24 C 0.41385(12) 0.67678(11) 1.04123(17) 0.0543(5) Uani 1 1 d . . . . .
H24A H 0.4653 0.6835 1.0233 0.081 Uiso 1 1 calc R U . . .
H24B H 0.3880 0.7229 1.0277 0.081 Uiso 1 1 calc R U . . .
H24C H 0.3935 0.6393 0.9855 0.081 Uiso 1 1 calc R U . . .
C25 C 0.03338(8) 0.56000(9) 1.23062(13) 0.0307(3) Uani 1 1 d . . . . .
C26 C 0.09072(7) 0.51035(8) 1.24643(12) 0.0265(3) Uani 1 1 d . . . . .
C27 C 0.08387(8) 0.43764(9) 1.20677(14) 0.0328(3) Uani 1 1 d . . . . .
C28 C 0.01730(9) 0.41502(10) 1.15723(16) 0.0433(4) Uani 1 1 d . . . . .
H28 H 0.0113 0.3656 1.1321 0.052 Uiso 1 1 calc R U . . .
C29 C 0.28703(11) 0.35186(10) 0.78851(18) 0.0526(5) Uani 1 1 d . . . . .
H29 H 0.2954 0.3078 0.7441 0.063 Uiso 1 1 calc R U . . .
C30 C 0.49048(9) 0.43903(10) 1.25274(15) 0.0391(4) Uani 1 1 d . . . . .
H30 H 0.5103 0.3922 1.2695 0.047 Uiso 1 1 calc R U . . .
C31 C 0.52941(9) 0.48806(10) 1.18300(15) 0.0430(4) Uani 1 1 d . . . . .
H31 H 0.5756 0.4750 1.1521 0.052 Uiso 1 1 calc R U . . .
C32 C 0.42636(12) 0.37234(13) 1.48779(19) 0.0629(6) Uani 1 1 d . . . . .
H32A H 0.4683 0.3452 1.4574 0.094 Uiso 1 1 calc R U . . .
H32B H 0.3964 0.3401 1.5387 0.094 Uiso 1 1 calc R U . . .
H32C H 0.4430 0.4137 1.5388 0.094 Uiso 1 1 calc R U . . .
C33 C 0.44263(14) 0.70715(12) 1.2638(2) 0.0720(7) Uani 1 1 d . . . . .
H33A H 0.4949 0.7065 1.2497 0.108 Uiso 1 1 calc R U . . .
H33B H 0.4331 0.6937 1.3509 0.108 Uiso 1 1 calc R U . . .
H33C H 0.4237 0.7562 1.2472 0.108 Uiso 1 1 calc R U . . .
C34 C -0.03976(9) 0.46260(11) 1.14405(16) 0.0451(4) Uani 1 1 d . . . . .
H34 H -0.0848 0.4461 1.1106 0.054 Uiso 1 1 calc R U . . .
C35 C -0.03142(8) 0.53417(10) 1.17951(15) 0.0396(4) Uani 1 1 d . . . . .
H35 H -0.0709 0.5669 1.1689 0.048 Uiso 1 1 calc R U . . .
C36 C 0.03959(9) 0.63981(9) 1.26648(15) 0.0387(4) Uani 1 1 d . . . . .
H36 H 0.0898 0.6484 1.2995 0.046 Uiso 1 1 calc R U . . .
C37 C 0.02757(11) 0.68962(11) 1.15300(19) 0.0555(5) Uani 1 1 d . . . . .
H37A H 0.0592 0.6742 1.0850 0.083 Uiso 1 1 calc R U . . .
H37B H 0.0389 0.7401 1.1764 0.083 Uiso 1 1 calc R U . . .
H37C H -0.0231 0.6864 1.1250 0.083 Uiso 1 1 calc R U . . .
C38 C -0.01380(12) 0.66121(12) 1.36950(19) 0.0611(6) Uani 1 1 d . . . . .
H38A H -0.0635 0.6567 1.3371 0.092 Uiso 1 1 calc R U . . .
H38B H -0.0048 0.7117 1.3953 0.092 Uiso 1 1 calc R U . . .
H38C H -0.0072 0.6288 1.4417 0.092 Uiso 1 1 calc R U . . .
C39 C 0.14588(9) 0.38349(9) 1.22045(16) 0.0403(4) Uani 1 1 d . . . . .
H39 H 0.1916 0.4126 1.2242 0.048 Uiso 1 1 calc R U . . .
C40 C 0.15194(11) 0.33164(11) 1.1091(2) 0.0588(5) Uani 1 1 d . . . . .
H40A H 0.1964 0.3029 1.1176 0.088 Uiso 1 1 calc R U . . .
H40B H 0.1532 0.3600 1.0313 0.088 Uiso 1 1 calc R U . . .
H40C H 0.1101 0.2988 1.1069 0.088 Uiso 1 1 calc R U . . .
C41 C 0.14138(14) 0.34158(13) 1.3429(2) 0.0735(7) Uani 1 1 d . . . . .
H41A H 0.0956 0.3146 1.3451 0.110 Uiso 1 1 calc R U . . .
H41B H 0.1437 0.3759 1.4133 0.110 Uiso 1 1 calc R U . . .
H41C H 0.1819 0.3072 1.3493 0.110 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 N3 1.9678(12) . ?
Mg1 N2 1.9954(12) . ?
Mg1 N1 2.0064(12) . ?
N1 C3 1.3371(17) . ?
N1 C26 1.4408(17) . ?
N2 C1 1.3348(17) . ?
N2 C19 1.4410(17) . ?
N3 C11 1.3905(18) . ?
N3 C6 1.4044(18) . ?
C1 C2 1.398(2) . ?
C1 C5 1.511(2) . ?
C2 C3 1.401(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.5140(19) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.392(2) . ?
C6 C8 1.398(2) . ?
C7 C16 1.379(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.376(2) . ?
C8 H8 0.9500 . ?
C9 C29 1.379(3) . ?
C9 H9 0.9500 . ?
C10 C14 1.375(2) . ?
C10 C11 1.400(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.4033(19) . ?
C12 C13 1.380(2) . ?
C12 H12 0.9500 . ?
C13 C15 1.382(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(2) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C29 1.384(3) . ?
C16 H16 0.9500 . ?
C17 C31 1.371(2) . ?
C17 C18 1.396(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.406(2) . ?
C18 C23 1.512(2) . ?
C19 C20 1.403(2) . ?
C20 C30 1.393(2) . ?
C20 C21 1.523(2) . ?
C21 C22 1.521(3) . ?
C21 C32 1.534(2) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.518(2) . ?
C23 C33 1.519(3) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C35 1.392(2) . ?
C25 C26 1.405(2) . ?
C25 C36 1.516(2) . ?
C26 C27 1.404(2) . ?
C27 C28 1.395(2) . ?
C27 C39 1.521(2) . ?
C28 C34 1.374(3) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.377(2) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.373(2) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.531(2) . ?
C36 C38 1.539(2) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C41 1.519(3) . ?
C39 C40 1.528(2) . ?
C39 H39 1.0000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 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
N3 Mg1 N2 130.76(5) . . ?
N3 Mg1 N1 132.76(5) . . ?
N2 Mg1 N1 96.43(5) . . ?
C3 N1 C26 120.09(11) . . ?
C3 N1 Mg1 121.59(9) . . ?
C26 N1 Mg1 117.82(8) . . ?
C1 N2 C19 120.17(11) . . ?
C1 N2 Mg1 121.30(9) . . ?
C19 N2 Mg1 118.48(8) . . ?
C11 N3 C6 120.30(11) . . ?
C11 N3 Mg1 117.53(9) . . ?
C6 N3 Mg1 122.15(9) . . ?
N2 C1 C2 123.99(12) . . ?
N2 C1 C5 120.20(13) . . ?
C2 C1 C5 115.78(12) . . ?
C1 C2 C3 130.52(12) . . ?
C1 C2 H2 114.7 . . ?
C3 C2 H2 114.7 . . ?
N1 C3 C2 123.63(12) . . ?
N1 C3 C4 120.96(12) . . ?
C2 C3 C4 115.38(12) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C8 117.26(14) . . ?
C7 C6 N3 119.04(13) . . ?
C8 C6 N3 123.57(13) . . ?
C16 C7 C6 121.31(15) . . ?
C16 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C9 C8 C6 121.22(15) . . ?
C9 C8 H8 119.4 . . ?
C6 C8 H8 119.4 . . ?
C8 C9 C29 120.80(16) . . ?
C8 C9 H9 119.6 . . ?
C29 C9 H9 119.6 . . ?
C14 C10 C11 122.15(15) . . ?
C14 C10 H10 118.9 . . ?
C11 C10 H10 118.9 . . ?
N3 C11 C10 118.48(13) . . ?
N3 C11 C12 124.88(13) . . ?
C10 C11 C12 116.44(14) . . ?
C13 C12 C11 121.15(15) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C15 121.13(15) . . ?
C12 C13 H13 119.4 . . ?
C15 C13 H13 119.4 . . ?
C10 C14 C15 120.45(16) . . ?
C10 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C13 118.66(16) . . ?
C14 C15 H15 120.7 . . ?
C13 C15 H15 120.7 . . ?
C7 C16 C29 120.61(17) . . ?
C7 C16 H16 119.7 . . ?
C29 C16 H16 119.7 . . ?
C31 C17 C18 121.63(15) . . ?
C31 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C17 C18 C19 118.00(14) . . ?
C17 C18 C23 119.86(13) . . ?
C19 C18 C23 122.09(13) . . ?
C20 C19 C18 120.96(13) . . ?
C20 C19 N2 119.34(12) . . ?
C18 C19 N2 119.52(12) . . ?
C30 C20 C19 118.25(14) . . ?
C30 C20 C21 119.60(14) . . ?
C19 C20 C21 122.15(14) . . ?
C22 C21 C20 111.38(16) . . ?
C22 C21 C32 109.84(16) . . ?
C20 C21 C32 112.18(14) . . ?
C22 C21 H21 107.7 . . ?
C20 C21 H21 107.7 . . ?
C32 C21 H21 107.7 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 C24 113.29(14) . . ?
C18 C23 C33 110.42(14) . . ?
C24 C23 C33 110.23(16) . . ?
C18 C23 H23 107.6 . . ?
C24 C23 H23 107.6 . . ?
C33 C23 H23 107.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C35 C25 C26 118.03(15) . . ?
C35 C25 C36 119.26(14) . . ?
C26 C25 C36 122.71(13) . . ?
C27 C26 C25 120.94(13) . . ?
C27 C26 N1 117.86(13) . . ?
C25 C26 N1 121.06(13) . . ?
C28 C27 C26 118.14(15) . . ?
C28 C27 C39 120.09(15) . . ?
C26 C27 C39 121.74(13) . . ?
C34 C28 C27 121.43(16) . . ?
C34 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C9 C29 C16 118.78(17) . . ?
C9 C29 H29 120.6 . . ?
C16 C29 H29 120.6 . . ?
C31 C30 C20 121.45(15) . . ?
C31 C30 H30 119.3 . . ?
C20 C30 H30 119.3 . . ?
C17 C31 C30 119.70(15) . . ?
C17 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C21 C32 H32A 109.5 . . ?
C21 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C21 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C23 C33 H33A 109.5 . . ?
C23 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C23 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C28 119.68(15) . . ?
C35 C34 H34 120.2 . . ?
C28 C34 H34 120.2 . . ?
C34 C35 C25 121.69(16) . . ?
C34 C35 H35 119.2 . . ?
C25 C35 H35 119.2 . . ?
C25 C36 C37 111.47(14) . . ?
C25 C36 C38 112.30(15) . . ?
C37 C36 C38 109.05(15) . . ?
C25 C36 H36 108.0 . . ?
C37 C36 H36 108.0 . . ?
C38 C36 H36 108.0 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C41 C39 C27 111.21(15) . . ?
C41 C39 C40 111.16(17) . . ?
C27 C39 C40 113.25(15) . . ?
C41 C39 H39 106.9 . . ?
C27 C39 H39 106.9 . . ?
C40 C39 H39 106.9 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C19 N2 C1 C2 -166.23(14) . . . . ?
Mg1 N2 C1 C2 11.0(2) . . . . ?
C19 N2 C1 C5 11.7(2) . . . . ?
Mg1 N2 C1 C5 -171.06(11) . . . . ?
N2 C1 C2 C3 5.5(3) . . . . ?
C5 C1 C2 C3 -172.48(16) . . . . ?
C26 N1 C3 C2 175.07(14) . . . . ?
Mg1 N1 C3 C2 3.4(2) . . . . ?
C26 N1 C3 C4 -3.0(2) . . . . ?
Mg1 N1 C3 C4 -174.59(11) . . . . ?
C1 C2 C3 N1 -13.9(3) . . . . ?
C1 C2 C3 C4 164.27(16) . . . . ?
C11 N3 C6 C7 144.40(14) . . . . ?
Mg1 N3 C6 C7 -33.50(18) . . . . ?
C11 N3 C6 C8 -39.9(2) . . . . ?
Mg1 N3 C6 C8 142.17(12) . . . . ?
C8 C6 C7 C16 -1.2(2) . . . . ?
N3 C6 C7 C16 174.70(15) . . . . ?
C7 C6 C8 C9 -0.4(2) . . . . ?
N3 C6 C8 C9 -176.10(15) . . . . ?
C6 C8 C9 C29 1.3(3) . . . . ?
C6 N3 C11 C10 161.91(14) . . . . ?
Mg1 N3 C11 C10 -20.10(18) . . . . ?
C6 N3 C11 C12 -23.4(2) . . . . ?
Mg1 N3 C11 C12 154.57(12) . . . . ?
C14 C10 C11 N3 174.04(16) . . . . ?
C14 C10 C11 C12 -1.1(2) . . . . ?
N3 C11 C12 C13 -174.87(15) . . . . ?
C10 C11 C12 C13 -0.1(2) . . . . ?
C11 C12 C13 C15 1.1(3) . . . . ?
C11 C10 C14 C15 1.3(3) . . . . ?
C10 C14 C15 C13 -0.3(3) . . . . ?
C12 C13 C15 C14 -0.9(3) . . . . ?
C6 C7 C16 C29 1.9(3) . . . . ?
C31 C17 C18 C19 0.1(2) . . . . ?
C31 C17 C18 C23 177.52(15) . . . . ?
C17 C18 C19 C20 0.8(2) . . . . ?
C23 C18 C19 C20 -176.53(13) . . . . ?
C17 C18 C19 N2 -174.23(13) . . . . ?
C23 C18 C19 N2 8.4(2) . . . . ?
C1 N2 C19 C20 76.08(17) . . . . ?
Mg1 N2 C19 C20 -101.27(13) . . . . ?
C1 N2 C19 C18 -108.81(15) . . . . ?
Mg1 N2 C19 C18 73.84(14) . . . . ?
C18 C19 C20 C30 -1.3(2) . . . . ?
N2 C19 C20 C30 173.73(13) . . . . ?
C18 C19 C20 C21 179.73(14) . . . . ?
N2 C19 C20 C21 -5.2(2) . . . . ?
C30 C20 C21 C22 -68.87(19) . . . . ?
C19 C20 C21 C22 110.07(18) . . . . ?
C30 C20 C21 C32 54.7(2) . . . . ?
C19 C20 C21 C32 -126.34(17) . . . . ?
C17 C18 C23 C24 47.9(2) . . . . ?
C19 C18 C23 C24 -134.87(16) . . . . ?
C17 C18 C23 C33 -76.33(19) . . . . ?
C19 C18 C23 C33 100.95(18) . . . . ?
C35 C25 C26 C27 2.8(2) . . . . ?
C36 C25 C26 C27 -177.07(13) . . . . ?
C35 C25 C26 N1 178.38(13) . . . . ?
C36 C25 C26 N1 -1.4(2) . . . . ?
C3 N1 C26 C27 -104.14(15) . . . . ?
Mg1 N1 C26 C27 67.81(15) . . . . ?
C3 N1 C26 C25 80.10(17) . . . . ?
Mg1 N1 C26 C25 -107.95(13) . . . . ?
C25 C26 C27 C28 -3.3(2) . . . . ?
N1 C26 C27 C28 -179.08(13) . . . . ?
C25 C26 C27 C39 178.64(13) . . . . ?
N1 C26 C27 C39 2.9(2) . . . . ?
C26 C27 C28 C34 1.7(2) . . . . ?
C39 C27 C28 C34 179.82(16) . . . . ?
C8 C9 C29 C16 -0.7(3) . . . . ?
C7 C16 C29 C9 -0.9(3) . . . . ?
C19 C20 C30 C31 0.9(2) . . . . ?
C21 C20 C30 C31 179.91(15) . . . . ?
C18 C17 C31 C30 -0.5(3) . . . . ?
C20 C30 C31 C17 0.0(3) . . . . ?
C27 C28 C34 C35 0.4(3) . . . . ?
C28 C34 C35 C25 -1.0(3) . . . . ?
C26 C25 C35 C34 -0.6(2) . . . . ?
C36 C25 C35 C34 179.24(15) . . . . ?
C35 C25 C36 C37 -60.44(19) . . . . ?
C26 C25 C36 C37 119.38(16) . . . . ?
C35 C25 C36 C38 62.27(19) . . . . ?
C26 C25 C36 C38 -117.91(17) . . . . ?
C28 C27 C39 C41 -85.4(2) . . . . ?
C26 C27 C39 C41 92.60(19) . . . . ?
C28 C27 C39 C40 40.6(2) . . . . ?
C26 C27 C39 C40 -141.39(16) . . . . ?

_refine_diff_density_max         0.243
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.038

####################################################################### 
# 
# 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_lb14157f
_database_code_depnum_ccdc_archive 'CCDC 1894707'
loop_
_audit_author_name
_audit_author_address
'Alan Kennedy'
;University of Strathclyde
United Kingdom
;
_audit_update_record             
;
2019-01-30 deposited with the CCDC.	2019-03-13 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         'C75 H110 Mg2 N6'
_chemical_formula_sum            'C75 H110 Mg2 N6'
_chemical_formula_weight         1144.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           'C 1 2/c 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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.7360(5)
_cell_length_b                   20.5218(4)
_cell_length_c                   17.9367(4)
_cell_angle_alpha                90
_cell_angle_beta                 112.105(3)
_cell_angle_gamma                90
_cell_volume                     6730.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    5799
_cell_measurement_theta_min      3.2320
_cell_measurement_theta_max      72.7670

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_F_000             2504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.658
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.68996
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14090
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.237
_diffrn_reflns_theta_max         73.174
_diffrn_reflns_theta_full        70.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6671
_reflns_number_gt                5648
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    SIR92
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  SHELXL
_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)+(0.0787P)²+5.1436P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6671
_refine_ls_number_parameters     405
_refine_ls_number_restraints     64
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0503
_refine_ls_wR_factor_ref         0.1421
_refine_ls_wR_factor_gt          0.1340
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.07190(2) 0.24024(2) 0.24017(3) 0.01844(13) Uani 1 1 d . . . . .
N1 N 0.14095(7) 0.16371(6) 0.23066(7) 0.0206(3) Uani 1 1 d . . . . .
N2 N 0.13983(6) 0.31808(6) 0.23225(7) 0.0211(3) Uani 1 1 d . . . . .
N3 N 0.03913(7) 0.23707(6) 0.33900(7) 0.0213(3) Uani 1 1 d . . . . .
C1 C 0.12242(8) 0.10053(7) 0.19163(9) 0.0220(3) Uani 1 1 d . . . . .
C2 C 0.10551(8) 0.09812(8) 0.10775(9) 0.0264(3) Uani 1 1 d . . . . .
C3 C 0.08567(9) 0.03893(8) 0.06736(10) 0.0329(4) Uani 1 1 d . . . . .
H3 H 0.0733 0.0376 0.0108 0.039 Uiso 1 1 calc R U . . .
C4 C 0.08351(9) -0.01786(8) 0.10759(11) 0.0333(4) Uani 1 1 d . . . . .
H4 H 0.0694 -0.0578 0.0791 0.040 Uiso 1 1 calc R U . . .
C5 C 0.10205(9) -0.01590(8) 0.18945(11) 0.0308(4) Uani 1 1 d . . . . .
H5 H 0.1014 -0.0552 0.2173 0.037 Uiso 1 1 calc R U . . .
C6 C 0.12183(8) 0.04227(8) 0.23311(10) 0.0260(3) Uani 1 1 d . . . . .
C7 C 0.11512(10) 0.15743(9) 0.06189(10) 0.0352(4) Uani 1 1 d . . . . .
H7 H 0.1113 0.1973 0.0922 0.042 Uiso 1 1 calc R U . . .
C8 C 0.19180(13) 0.15610(13) 0.05908(14) 0.0581(6) Uani 1 1 d . . . . .
H8A H 0.2286 0.1576 0.1140 0.087 Uiso 1 1 calc R U . . .
H8B H 0.1979 0.1939 0.0288 0.087 Uiso 1 1 calc R U . . .
H8C H 0.1979 0.1160 0.0326 0.087 Uiso 1 1 calc R U . . .
C9 C 0.05767(12) 0.16249(10) -0.02365(11) 0.0464(5) Uani 1 1 d . . . . .
H9A H 0.0644 0.1267 -0.0564 0.070 Uiso 1 1 calc R U . . .
H9B H 0.0631 0.2042 -0.0473 0.070 Uiso 1 1 calc R U . . .
H9C H 0.0087 0.1598 -0.0220 0.070 Uiso 1 1 calc R U . . .
C10 C 0.14498(10) 0.03736(8) 0.32381(10) 0.0317(4) Uani 1 1 d . . . . .
H10 H 0.1593 0.0818 0.3473 0.038 Uiso 1 1 calc R U . . .
C11 C 0.08289(12) 0.01235(9) 0.34806(12) 0.0438(5) Uani 1 1 d . . . . .
H11A H 0.0983 0.0141 0.4067 0.066 Uiso 1 1 calc R U . . .
H11B H 0.0712 -0.0327 0.3298 0.066 Uiso 1 1 calc R U . . .
H11C H 0.0395 0.0397 0.3231 0.066 Uiso 1 1 calc R U . . .
C12 C 0.21103(11) -0.00838(9) 0.36107(11) 0.0438(5) Uani 1 1 d . . . . .
H12A H 0.2295 -0.0049 0.4199 0.066 Uiso 1 1 calc R U . . .
H12B H 0.2497 0.0040 0.3420 0.066 Uiso 1 1 calc R U . . .
H12C H 0.1959 -0.0534 0.3451 0.066 Uiso 1 1 calc R U . . .
C13 C 0.12078(8) 0.38418(7) 0.20281(9) 0.0245(3) Uani 1 1 d . . . . .
C14 C 0.10121(8) 0.39660(8) 0.11964(10) 0.0293(3) Uani 1 1 d . . . . .
C15 C 0.08463(10) 0.46043(9) 0.09176(12) 0.0391(4) Uani 1 1 d . . . . .
H15 H 0.0711 0.4691 0.0360 0.047 Uiso 1 1 calc R U . . .
C16 C 0.08733(10) 0.51107(9) 0.14291(14) 0.0442(5) Uani 1 1 d . . . . .
H16 H 0.0761 0.5542 0.1227 0.053 Uiso 1 1 calc R U . . .
C17 C 0.10643(10) 0.49890(8) 0.22361(13) 0.0397(4) Uani 1 1 d . . . . .
H17 H 0.1082 0.5341 0.2587 0.048 Uiso 1 1 calc R U . . .
C18 C 0.12327(8) 0.43604(8) 0.25555(11) 0.0310(4) Uani 1 1 d . . . . .
C20 C 0.10242(9) 0.34380(9) 0.06119(10) 0.0334(4) Uani 1 1 d . . . . .
H20 H 0.0947 0.3010 0.0835 0.040 Uiso 1 1 calc R U . . .
C21 C 0.17704(12) 0.34149(12) 0.05334(14) 0.0527(5) Uani 1 1 d . . . . .
H21A H 0.1762 0.3083 0.0138 0.079 Uiso 1 1 calc R U . . .
H21B H 0.2149 0.3306 0.1056 0.079 Uiso 1 1 calc R U . . .
H21C H 0.1877 0.3841 0.0356 0.079 Uiso 1 1 calc R U . . .
C22 C 0.04182(11) 0.35201(11) -0.02246(11) 0.0469(5) Uani 1 1 d . . . . .
H22A H -0.0050 0.3598 -0.0167 0.070 Uiso 1 1 calc R U . . .
H22B H 0.0384 0.3123 -0.0541 0.070 Uiso 1 1 calc R U . . .
H22C H 0.0534 0.3891 -0.0499 0.070 Uiso 1 1 calc R U . . .
C23 C 0.14502(10) 0.42813(10) 0.34565(11) 0.0411(4) Uani 1 1 d . . . . .
H23 H 0.1533 0.3808 0.3593 0.049 Uiso 1 1 calc R U . . .
C24 C 0.21585(13) 0.46586(17) 0.39336(17) 0.0778(9) Uani 1 1 d . . . . .
H24A H 0.2323 0.4543 0.4505 0.117 Uiso 1 1 calc R U . . .
H24B H 0.2063 0.5128 0.3870 0.117 Uiso 1 1 calc R U . . .
H24C H 0.2539 0.4544 0.3729 0.117 Uiso 1 1 calc R U . . .
C25 C 0.08485(11) 0.45304(10) 0.37313(13) 0.0461(5) Uani 1 1 d . . . . .
H25A H 0.0974 0.4420 0.4299 0.069 Uiso 1 1 calc R U . . .
H25B H 0.0382 0.4326 0.3406 0.069 Uiso 1 1 calc R U . . .
H25C H 0.0806 0.5005 0.3665 0.069 Uiso 1 1 calc R U . . .
C26 C 0.21186(8) 0.17826(7) 0.26487(9) 0.0230(3) Uani 1 1 d . . . . .
C27 C 0.24059(8) 0.24111(7) 0.28734(9) 0.0240(3) Uani 1 1 d . . . . .
H27 H 0.2897 0.2414 0.3250 0.029 Uiso 1 1 calc R U . . .
C28 C 0.21066(8) 0.30385(7) 0.26478(9) 0.0228(3) Uani 1 1 d . . . . .
C29 C 0.27006(9) 0.12600(8) 0.28204(11) 0.0339(4) Uani 1 1 d . . . . .
H29A H 0.3147 0.1451 0.2796 0.051 Uiso 1 1 calc R U . . .
H29B H 0.2525 0.0913 0.2418 0.051 Uiso 1 1 calc R U . . .
H29C H 0.2807 0.1079 0.3358 0.051 Uiso 1 1 calc R U . . .
C30 C 0.26910(9) 0.35569(8) 0.27912(11) 0.0346(4) Uani 1 1 d . . . . .
H30A H 0.3054 0.3406 0.2579 0.052 Uiso 1 1 calc R U . . .
H30B H 0.2931 0.3639 0.3370 0.052 Uiso 1 1 calc R U . . .
H30C H 0.2465 0.3960 0.2517 0.052 Uiso 1 1 calc R U . . .
C31 C 0.05864(9) 0.17311(8) 0.37927(10) 0.0311(4) Uani 1 1 d . . . . .
H31A H 0.0517 0.1391 0.3379 0.037 Uiso 1 1 calc R U . . .
H31B H 0.0248 0.1634 0.4069 0.037 Uiso 1 1 calc R U . . .
C32 C 0.13745(9) 0.16955(9) 0.44075(10) 0.0357(4) Uani 1 1 d . . . . .
H33A H 0.1462 0.1263 0.4671 0.043 Uiso 1 1 calc R U . . .
H33B H 0.1718 0.1747 0.4128 0.043 Uiso 1 1 calc R U . . .
C33 C 0.15160(10) 0.22246(10) 0.50402(10) 0.0397(4) Uani 1 1 d . . . . .
H35A H 0.1214 0.2146 0.5364 0.048 Uiso 1 1 calc R U . . .
H35B H 0.2037 0.2219 0.5406 0.048 Uiso 1 1 calc R U . . .
C34 C 0.13258(10) 0.28792(10) 0.46270(12) 0.0445(5) Uani 1 1 d . . . . .
H34A H 0.1664 0.2978 0.4350 0.053 Uiso 1 1 calc R U . . .
H34B H 0.1381 0.3224 0.5031 0.053 Uiso 1 1 calc R U . . .
C35 C 0.05350(9) 0.28687(9) 0.40124(11) 0.0387(4) Uani 1 1 d . . . . .
H32A H 0.0203 0.2796 0.4303 0.046 Uiso 1 1 calc R U . . .
H32B H 0.0418 0.3301 0.3750 0.046 Uiso 1 1 calc R U . . .
C1S C -0.0039(2) 0.20378(15) 0.7437(3) 0.0702(12) Uani 0.5 1 d G U P A -1
H1S H -0.0315 0.1648 0.7266 0.084 Uiso 0.5 1 calc R U P A -1
C2S C 0.0711(2) 0.20058(15) 0.7867(3) 0.0666(13) Uani 0.5 1 d G U P A -1
H2S H 0.0949 0.1595 0.7989 0.080 Uiso 0.5 1 calc R U P A -1
C3S C 0.11142(19) 0.2576(2) 0.8117(3) 0.094(3) Uani 0.5 1 d G U P A -1
H3S H 0.1627 0.2554 0.8410 0.112 Uiso 0.5 1 calc R U P A -1
C4S C 0.0767(3) 0.31772(15) 0.7937(3) 0.0639(12) Uani 0.5 1 d G U P A -1
H4S H 0.1042 0.3567 0.8108 0.077 Uiso 0.5 1 calc R U P A -1
C5S C 0.0017(3) 0.32092(14) 0.7508(3) 0.0897(14) Uani 0.5 1 d G U P A -1
H5S H -0.0221 0.3620 0.7385 0.108 Uiso 0.5 1 calc R U P A -1
C6S C -0.0386(2) 0.2639(2) 0.7258(3) 0.0728(15) Uani 0.5 1 d DG U P A -1
C7S C -0.1164(4) 0.2623(5) 0.6800(6) 0.099(3) Uani 0.5 1 d D U P A -1
H7S1 H -0.1426 0.2636 0.7168 0.149 Uiso 0.5 1 calc R U P A -1
H7S2 H -0.1290 0.2222 0.6481 0.149 Uiso 0.5 1 calc R U P A -1
H7S3 H -0.1305 0.3001 0.6440 0.149 Uiso 0.5 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 N3 2.1043(13) . ?
Mg1 N3 2.1168(13) 2 ?
Mg1 N2 2.1243(13) . ?
Mg1 N1 2.1277(13) . ?
Mg1 Mg1 2.9889(9) 2 ?
N1 C26 1.3333(19) . ?
N1 C1 1.4534(18) . ?
N2 C28 1.3289(19) . ?
N2 C13 1.4527(19) . ?
N3 C35 1.461(2) . ?
N3 C31 1.4777(19) . ?
N3 Mg1 2.1169(13) 2 ?
C1 C6 1.410(2) . ?
C1 C2 1.414(2) . ?
C2 C3 1.393(2) . ?
C2 C7 1.520(2) . ?
C3 C4 1.380(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.374(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.400(2) . ?
C5 H5 0.9500 . ?
C6 C10 1.519(2) . ?
C7 C9 1.530(3) . ?
C7 C8 1.533(3) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.535(2) . ?
C10 C12 1.540(2) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C18 1.412(2) . ?
C13 C14 1.416(2) . ?
C14 C15 1.396(2) . ?
C14 C20 1.514(2) . ?
C15 C16 1.374(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.374(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.400(2) . ?
C17 H17 0.9500 . ?
C18 C23 1.517(3) . ?
C20 C21 1.532(3) . ?
C20 C22 1.536(2) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C25 1.535(2) . ?
C23 C24 1.545(3) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.405(2) . ?
C26 C29 1.516(2) . ?
C27 C28 1.411(2) . ?
C27 H27 0.9500 . ?
C28 C30 1.518(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.533(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.519(3) . ?
C32 H33A 0.9900 . ?
C32 H33B 0.9900 . ?
C33 C34 1.512(3) . ?
C33 H35A 0.9900 . ?
C33 H35B 0.9900 . ?
C34 C35 1.535(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H32A 0.9900 . ?
C35 H32B 0.9900 . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C1S H1S 0.9500 . ?
C2S C3S 1.3900 . ?
C2S H2S 0.9500 . ?
C3S C4S 1.3900 . ?
C3S H3S 0.9500 . ?
C4S C5S 1.3900 . ?
C4S H4S 0.9500 . ?
C5S C6S 1.3900 . ?
C5S H5S 0.9500 . ?
C6S C7S 1.444(8) . ?
C7S H7S1 0.9800 . ?
C7S H7S2 0.9800 . ?
C7S 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
N3 Mg1 N3 89.74(5) . 2 ?
N3 Mg1 N2 118.77(5) . . ?
N3 Mg1 N2 119.88(5) 2 . ?
N3 Mg1 N1 116.99(5) . . ?
N3 Mg1 N1 117.14(5) 2 . ?
N2 Mg1 N1 96.34(5) . . ?
N3 Mg1 Mg1 45.09(4) . 2 ?
N3 Mg1 Mg1 44.76(4) 2 2 ?
N2 Mg1 Mg1 131.23(3) . 2 ?
N1 Mg1 Mg1 132.43(3) . 2 ?
C26 N1 C1 116.85(12) . . ?
C26 N1 Mg1 113.01(10) . . ?
C1 N1 Mg1 130.12(9) . . ?
C28 N2 C13 116.77(12) . . ?
C28 N2 Mg1 113.04(10) . . ?
C13 N2 Mg1 130.01(9) . . ?
C35 N3 C31 107.94(13) . . ?
C35 N3 Mg1 126.13(11) . . ?
C31 N3 Mg1 109.46(9) . . ?
C35 N3 Mg1 110.21(9) . 2 ?
C31 N3 Mg1 111.63(9) . 2 ?
Mg1 N3 Mg1 90.16(5) . 2 ?
C6 C1 C2 119.08(14) . . ?
C6 C1 N1 123.55(13) . . ?
C2 C1 N1 117.36(13) . . ?
C3 C2 C1 119.44(15) . . ?
C3 C2 C7 118.99(14) . . ?
C1 C2 C7 121.33(14) . . ?
C4 C3 C2 121.50(15) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C5 C4 C3 119.08(15) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 121.93(15) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C1 118.92(15) . . ?
C5 C6 C10 116.79(14) . . ?
C1 C6 C10 124.22(14) . . ?
C2 C7 C9 113.61(15) . . ?
C2 C7 C8 109.21(16) . . ?
C9 C7 C8 109.66(16) . . ?
C2 C7 H7 108.1 . . ?
C9 C7 H7 108.1 . . ?
C8 C7 H7 108.1 . . ?
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 . . ?
C6 C10 C11 112.05(15) . . ?
C6 C10 C12 111.69(14) . . ?
C11 C10 C12 107.99(15) . . ?
C6 C10 H10 108.3 . . ?
C11 C10 H10 108.3 . . ?
C12 C10 H10 108.3 . . ?
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 . . ?
C18 C13 C14 119.78(14) . . ?
C18 C13 N2 121.41(14) . . ?
C14 C13 N2 118.79(14) . . ?
C15 C14 C13 118.71(16) . . ?
C15 C14 C20 119.08(16) . . ?
C13 C14 C20 122.10(14) . . ?
C16 C15 C14 121.69(18) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C16 C17 119.49(16) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C16 C17 C18 121.82(18) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C17 C18 C13 118.51(16) . . ?
C17 C18 C23 117.60(16) . . ?
C13 C18 C23 123.87(15) . . ?
C14 C20 C21 110.60(15) . . ?
C14 C20 C22 112.86(16) . . ?
C21 C20 C22 109.62(16) . . ?
C14 C20 H20 107.9 . . ?
C21 C20 H20 107.9 . . ?
C22 C20 H20 107.9 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 C25 111.32(16) . . ?
C18 C23 C24 111.78(19) . . ?
C25 C23 C24 107.65(16) . . ?
C18 C23 H23 108.7 . . ?
C25 C23 H23 108.7 . . ?
C24 C23 H23 108.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 C26 C27 125.29(13) . . ?
N1 C26 C29 121.26(14) . . ?
C27 C26 C29 113.45(13) . . ?
C26 C27 C28 132.46(14) . . ?
C26 C27 H27 113.8 . . ?
C28 C27 H27 113.8 . . ?
N2 C28 C27 125.75(13) . . ?
N2 C28 C30 121.80(14) . . ?
C27 C28 C30 112.42(13) . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N3 C31 C32 113.65(13) . . ?
N3 C31 H31A 108.8 . . ?
C32 C31 H31A 108.8 . . ?
N3 C31 H31B 108.8 . . ?
C32 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
C33 C32 C31 110.80(15) . . ?
C33 C32 H33A 109.5 . . ?
C31 C32 H33A 109.5 . . ?
C33 C32 H33B 109.5 . . ?
C31 C32 H33B 109.5 . . ?
H33A C32 H33B 108.1 . . ?
C34 C33 C32 109.08(14) . . ?
C34 C33 H35A 109.9 . . ?
C32 C33 H35A 109.9 . . ?
C34 C33 H35B 109.9 . . ?
C32 C33 H35B 109.9 . . ?
H35A C33 H35B 108.3 . . ?
C33 C34 C35 109.72(16) . . ?
C33 C34 H34A 109.7 . . ?
C35 C34 H34A 109.7 . . ?
C33 C34 H34B 109.7 . . ?
C35 C34 H34B 109.7 . . ?
H34A C34 H34B 108.2 . . ?
N3 C35 C34 114.27(14) . . ?
N3 C35 H32A 108.7 . . ?
C34 C35 H32A 108.7 . . ?
N3 C35 H32B 108.7 . . ?
C34 C35 H32B 108.7 . . ?
H32A C35 H32B 107.6 . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S H1S 120.0 . . ?
C6S C1S H1S 120.0 . . ?
C3S C2S C1S 120.0 . . ?
C3S C2S H2S 120.0 . . ?
C1S C2S H2S 120.0 . . ?
C2S C3S C4S 120.0 . . ?
C2S C3S H3S 120.0 . . ?
C4S C3S H3S 120.0 . . ?
C5S C4S C3S 120.0 . . ?
C5S C4S H4S 120.0 . . ?
C3S C4S H4S 120.0 . . ?
C6S C5S C4S 120.0 . . ?
C6S C5S H5S 120.0 . . ?
C4S C5S H5S 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C5S C6S C7S 124.0(5) . . ?
C1S C6S C7S 116.0(5) . . ?
C6S C7S H7S1 109.5 . . ?
C6S C7S H7S2 109.5 . . ?
H7S1 C7S H7S2 109.5 . . ?
C6S C7S H7S3 109.5 . . ?
H7S1 C7S H7S3 109.5 . . ?
H7S2 C7S H7S3 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C26 N1 C1 C6 83.28(17) . . . . ?
Mg1 N1 C1 C6 -98.53(16) . . . . ?
C26 N1 C1 C2 -95.54(16) . . . . ?
Mg1 N1 C1 C2 82.65(16) . . . . ?
C6 C1 C2 C3 2.7(2) . . . . ?
N1 C1 C2 C3 -178.44(14) . . . . ?
C6 C1 C2 C7 -171.71(14) . . . . ?
N1 C1 C2 C7 7.2(2) . . . . ?
C1 C2 C3 C4 -1.3(2) . . . . ?
C7 C2 C3 C4 173.22(16) . . . . ?
C2 C3 C4 C5 -0.6(3) . . . . ?
C3 C4 C5 C6 1.2(2) . . . . ?
C4 C5 C6 C1 0.3(2) . . . . ?
C4 C5 C6 C10 -176.87(15) . . . . ?
C2 C1 C6 C5 -2.2(2) . . . . ?
N1 C1 C6 C5 179.03(13) . . . . ?
C2 C1 C6 C10 174.73(14) . . . . ?
N1 C1 C6 C10 -4.1(2) . . . . ?
C3 C2 C7 C9 40.0(2) . . . . ?
C1 C2 C7 C9 -145.55(16) . . . . ?
C3 C2 C7 C8 -82.7(2) . . . . ?
C1 C2 C7 C8 91.69(19) . . . . ?
C5 C6 C10 C11 -62.64(19) . . . . ?
C1 C6 C10 C11 120.40(17) . . . . ?
C5 C6 C10 C12 58.7(2) . . . . ?
C1 C6 C10 C12 -118.29(17) . . . . ?
C28 N2 C13 C18 -80.26(18) . . . . ?
Mg1 N2 C13 C18 94.45(16) . . . . ?
C28 N2 C13 C14 98.07(16) . . . . ?
Mg1 N2 C13 C14 -87.21(16) . . . . ?
C18 C13 C14 C15 -0.1(2) . . . . ?
N2 C13 C14 C15 -178.48(14) . . . . ?
C18 C13 C14 C20 175.91(14) . . . . ?
N2 C13 C14 C20 -2.4(2) . . . . ?
C13 C14 C15 C16 0.4(2) . . . . ?
C20 C14 C15 C16 -175.71(16) . . . . ?
C14 C15 C16 C17 -0.3(3) . . . . ?
C15 C16 C17 C18 -0.1(3) . . . . ?
C16 C17 C18 C13 0.4(2) . . . . ?
C16 C17 C18 C23 178.90(16) . . . . ?
C14 C13 C18 C17 -0.3(2) . . . . ?
N2 C13 C18 C17 178.04(14) . . . . ?
C14 C13 C18 C23 -178.70(15) . . . . ?
N2 C13 C18 C23 -0.4(2) . . . . ?
C15 C14 C20 C21 85.0(2) . . . . ?
C13 C14 C20 C21 -91.00(19) . . . . ?
C15 C14 C20 C22 -38.2(2) . . . . ?
C13 C14 C20 C22 145.80(15) . . . . ?
C17 C18 C23 C25 58.0(2) . . . . ?
C13 C18 C23 C25 -123.54(18) . . . . ?
C17 C18 C23 C24 -62.4(2) . . . . ?
C13 C18 C23 C24 116.0(2) . . . . ?
C1 N1 C26 C27 163.18(14) . . . . ?
Mg1 N1 C26 C27 -15.31(18) . . . . ?
C1 N1 C26 C29 -15.9(2) . . . . ?
Mg1 N1 C26 C29 165.63(12) . . . . ?
N1 C26 C27 C28 -18.5(3) . . . . ?
C29 C26 C27 C28 160.68(16) . . . . ?
C13 N2 C28 C27 -171.32(14) . . . . ?
Mg1 N2 C28 C27 13.08(18) . . . . ?
C13 N2 C28 C30 6.6(2) . . . . ?
Mg1 N2 C28 C30 -168.99(12) . . . . ?
C26 C27 C28 N2 20.0(3) . . . . ?
C26 C27 C28 C30 -158.11(17) . . . . ?
C35 N3 C31 C32 -55.57(18) . . . . ?
Mg1 N3 C31 C32 84.93(14) . . . . ?
Mg1 N3 C31 C32 -176.84(11) 2 . . . ?
N3 C31 C32 C33 56.60(19) . . . . ?
C31 C32 C33 C34 -54.8(2) . . . . ?
C32 C33 C34 C35 55.2(2) . . . . ?
C31 N3 C35 C34 57.0(2) . . . . ?
Mg1 N3 C35 C34 -75.1(2) . . . . ?
Mg1 N3 C35 C34 179.13(14) 2 . . . ?
C33 C34 C35 N3 -58.8(2) . . . . ?
C6S C1S C2S C3S 0.0 . . . . ?
C1S C2S C3S C4S 0.0 . . . . ?
C2S C3S C4S C5S 0.0 . . . . ?
C3S C4S C5S C6S 0.0 . . . . ?
C4S C5S C6S C1S 0.0 . . . . ?
C4S C5S C6S C7S -179.0(6) . . . . ?
C2S C1S C6S C5S 0.0 . . . . ?
C2S C1S C6S C7S 179.1(6) . . . . ?

_refine_diff_density_max         0.578
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.048

