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

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

data_rws180123_sqd
_database_code_depnum_ccdc_archive 'CCDC 1874067'
_audit_update_record             
;
2018-12-17 deposited with the CCDC.
2019-02-05 downloaded from the CCDC.
;


# SQUEEZE RESULTS (Version = 230318)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.500 247 36 ' '
2 0.066 0.661 0.898 9 0 ' '
3 0.500 0.000 0.000 247 36 ' '
4 0.433 0.161 0.602 9 0 ' '
5 0.567 0.839 0.398 9 0 ' '
6 0.933 0.339 0.102 9 0 ' '

_platon_squeeze_void_probe_radius 1.20


_platon_squeeze_details          
;
The Platon SQUEEZE procedure was applied to recover 72 electrons per
unit cell in one void (total volume 530 A3); that is 36 electrons
per formula unit. Lattice solvent benzene molecules (42 electrons/C6H6)
were present, and the electrons recovered by SQUEEZE have been assigned
as 1 benzene molecule per formula unit. These benzene molecules have
been included in the formula for the calculation of intensive
properties.
;

_audit_creation_date             2018-10-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.06.23 svn.r2946 for OlexSys, GUI svn.r4855)
;
_shelxl_version_number           2014-1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C33 H50 Mg N2 S'
_chemical_formula_sum            'C66 H100 Mg2 N4 S2'
_chemical_formula_weight         1062.24
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   12.01460(10)
_cell_length_b                   20.5390(2)
_cell_length_c                   14.3234(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.3880(10)
_cell_angle_gamma                90
_cell_volume                     3476.62(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11833
_cell_measurement_temperature    150.00(2)
_cell_measurement_theta_max      73.0160
_cell_measurement_theta_min      5.2960
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.142
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.10005
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.015
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25706
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.076
_diffrn_reflns_theta_min         3.805
_diffrn_ambient_temperature      150.00(2)
_diffrn_detector_area_resol_mean 8.0243
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5849
_reflns_number_total             6800
_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 1.171.39.38a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.38a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.38a (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.186
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         6800
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0418
_refine_ls_restrained_S_all      1.054
_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)+(0.0550P)²+1.6400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1154
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C14(H14), C31(H31), C7(H7), C24(H24)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C3(H3A,H3B), C2(H2A,H2B)
2.c Aromatic/amide H refined with riding coordinates:
 C27(H27), C10(H10), C29(H29), C28(H28), C11(H11), C12(H12)
2.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C33(H33A,H33B,H33C), C15(H15A,H15B,H15C), C32(H32A,H32B,
 H32C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C9(H9A,H9B,H9C), C8(H8A,H8B,
 H8C), C4(H4A,H4B,H4C), C26(H26A,H26B,H26C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.12357(3) 0.51701(2) 1.06050(2) 0.02141(11) Uani 1 1 d . . . . .
Mg1 Mg 0.05707(4) 0.50366(2) 0.88946(3) 0.01583(12) Uani 1 1 d . . . . .
N2 N 0.09387(10) 0.57781(6) 0.80488(8) 0.0185(2) Uani 1 1 d . . . . .
N1 N 0.11127(10) 0.43119(6) 0.81090(9) 0.0199(3) Uani 1 1 d . . . . .
C27 C -0.06409(16) 0.28336(9) 0.74685(13) 0.0367(4) Uani 1 1 d . . . . .
H27 H -0.1300 0.2715 0.7058 0.044 Uiso 1 1 calc R . . . .
C1 C 0.26314(13) 0.49100(8) 1.12102(12) 0.0273(3) Uani 1 1 d . . . . .
H1A H 0.2720 0.5019 1.1879 0.033 Uiso 1 1 calc R . . . .
H1B H 0.2692 0.4441 1.1158 0.033 Uiso 1 1 calc R . . . .
C10 C -0.09846(16) 0.71878(9) 0.73995(13) 0.0374(4) Uani 1 1 d . . . . .
H10 H -0.1669 0.7281 0.7005 0.045 Uiso 1 1 calc R . . . .
C21 C 0.23391(18) 0.38993(9) 0.70258(15) 0.0422(5) Uani 1 1 d . . . . .
H21A H 0.2950 0.3704 0.7461 0.063 Uiso 1 1 calc GR . . . .
H21B H 0.2621 0.4071 0.6490 0.063 Uiso 1 1 calc GR . . . .
H21C H 0.1772 0.3577 0.6813 0.063 Uiso 1 1 calc GR . . . .
C33 C 0.34042(18) 0.29665(12) 0.93251(18) 0.0552(6) Uani 1 1 d . . . . .
H33A H 0.4042 0.3106 0.9785 0.083 Uiso 1 1 calc GR . . . .
H33B H 0.3549 0.3047 0.8698 0.083 Uiso 1 1 calc GR . . . .
H33C H 0.3281 0.2509 0.9402 0.083 Uiso 1 1 calc GR . . . .
C14 C 0.21077(14) 0.67919(8) 0.93586(12) 0.0287(3) Uani 1 1 d . . . . .
H14 H 0.2315 0.6333 0.9316 0.034 Uiso 1 1 calc R . . . .
C15 C 0.18594(18) 0.69138(9) 1.03553(13) 0.0406(4) Uani 1 1 d . . . . .
H15A H 0.2516 0.6808 1.0819 0.061 Uiso 1 1 calc GR . . . .
H15B H 0.1236 0.6646 1.0455 0.061 Uiso 1 1 calc GR . . . .
H15C H 0.1671 0.7364 1.0418 0.061 Uiso 1 1 calc GR . . . .
C32 C 0.21100(19) 0.32135(10) 1.04646(14) 0.0455(5) Uani 1 1 d . . . . .
H32A H 0.1933 0.2761 1.0522 0.068 Uiso 1 1 calc GR . . . .
H32B H 0.1481 0.3474 1.0569 0.068 Uiso 1 1 calc GR . . . .
H32C H 0.2766 0.3322 1.0927 0.068 Uiso 1 1 calc GR . . . .
C23 C -0.02930(14) 0.34823(8) 0.75055(11) 0.0282(3) Uani 1 1 d . . . . .
C30 C 0.13191(14) 0.31825(8) 0.87316(12) 0.0265(3) Uani 1 1 d . . . . .
C6 C -0.05858(14) 0.65485(8) 0.74626(11) 0.0269(3) Uani 1 1 d . . . . .
C16 C 0.31166(17) 0.72073(10) 0.92067(16) 0.0455(5) Uani 1 1 d . . . . .
H16A H 0.2947 0.7659 0.9283 0.068 Uiso 1 1 calc GR . . . .
H16B H 0.3265 0.7136 0.8578 0.068 Uiso 1 1 calc GR . . . .
H16C H 0.3771 0.7088 0.9664 0.068 Uiso 1 1 calc GR . . . .
C17 C 0.16828(13) 0.56837(7) 0.74713(11) 0.0220(3) Uani 1 1 d . . . . .
C18 C 0.20729(15) 0.62513(8) 0.69358(13) 0.0325(4) Uani 1 1 d . . . . .
H18A H 0.1430 0.6507 0.6655 0.049 Uiso 1 1 calc GR . . . .
H18B H 0.2450 0.6090 0.6446 0.049 Uiso 1 1 calc GR . . . .
H18C H 0.2586 0.6517 0.7367 0.049 Uiso 1 1 calc GR . . . .
C9 C -0.08796(19) 0.58962(12) 0.59427(14) 0.0495(5) Uani 1 1 d . . . . .
H9A H -0.0966 0.6293 0.5582 0.074 Uiso 1 1 calc GR . . . .
H9B H -0.1338 0.5562 0.5597 0.074 Uiso 1 1 calc GR . . . .
H9C H -0.0100 0.5764 0.6051 0.074 Uiso 1 1 calc GR . . . .
C22 C 0.07172(13) 0.36498(7) 0.81221(11) 0.0221(3) Uani 1 1 d . . . . .
C20 C 0.18252(13) 0.44450(8) 0.75196(11) 0.0250(3) Uani 1 1 d . . . . .
C13 C 0.10463(13) 0.69174(7) 0.86249(11) 0.0244(3) Uani 1 1 d . . . . .
C5 C 0.04694(12) 0.64225(7) 0.80544(10) 0.0210(3) Uani 1 1 d . . . . .
C31 C 0.23505(15) 0.33451(8) 0.94695(13) 0.0318(4) Uani 1 1 d . . . . .
H31 H 0.2509 0.3811 0.9421 0.038 Uiso 1 1 calc R . . . .
C19 C 0.21336(14) 0.50758(8) 0.72897(12) 0.0272(3) Uani 1 1 d . . . . .
C8 C -0.25315(16) 0.61235(11) 0.67281(15) 0.0451(5) Uani 1 1 d . . . . .
H8A H -0.2759 0.6225 0.7321 0.068 Uiso 1 1 calc GR . . . .
H8B H -0.2918 0.5738 0.6463 0.068 Uiso 1 1 calc GR . . . .
H8C H -0.2720 0.6480 0.6296 0.068 Uiso 1 1 calc GR . . . .
C3 C 0.47521(16) 0.50612(10) 1.13386(15) 0.0411(5) Uani 1 1 d . . . . .
H3A H 0.5306 0.5306 1.1067 0.049 Uiso 1 1 calc R . . . .
H3B H 0.4809 0.5198 1.1993 0.049 Uiso 1 1 calc R . . . .
C2 C 0.35700(14) 0.52293(9) 1.07974(13) 0.0330(4) Uani 1 1 d . . . . .
H2A H 0.3470 0.5698 1.0803 0.040 Uiso 1 1 calc R . . . .
H2B H 0.3511 0.5094 1.0142 0.040 Uiso 1 1 calc R . . . .
C4 C 0.50420(17) 0.43468(11) 1.13223(18) 0.0536(6) Uani 1 1 d . . . . .
H4A H 0.4907 0.4194 1.0678 0.080 Uiso 1 1 calc GR . . . .
H4B H 0.4578 0.4107 1.1682 0.080 Uiso 1 1 calc GR . . . .
H4C H 0.5825 0.4285 1.1597 0.080 Uiso 1 1 calc GR . . . .
C26 C -0.0730(2) 0.39834(15) 0.58870(16) 0.0672(7) Uani 1 1 d . . . . .
H26A H 0.0051 0.4095 0.5910 0.101 Uiso 1 1 calc GR . . . .
H26B H -0.1202 0.4296 0.5505 0.101 Uiso 1 1 calc GR . . . .
H26C H -0.0873 0.3558 0.5615 0.101 Uiso 1 1 calc GR . . . .
C7 C -0.12534(14) 0.60070(9) 0.68946(12) 0.0322(4) Uani 1 1 d . . . . .
H7 H -0.1102 0.5605 0.7264 0.039 Uiso 1 1 calc R . . . .
C29 C 0.09273(16) 0.25398(8) 0.86606(14) 0.0350(4) Uani 1 1 d . . . . .
H29 H 0.1322 0.2223 0.9051 0.042 Uiso 1 1 calc R . . . .
C24 C -0.09887(16) 0.39861(9) 0.68801(13) 0.0361(4) Uani 1 1 d . . . . .
H24 H -0.0770 0.4414 0.7155 0.043 Uiso 1 1 calc R . . . .
C28 C -0.00258(17) 0.23647(9) 0.80288(15) 0.0404(4) Uani 1 1 d . . . . .
H28 H -0.0256 0.1932 0.7979 0.048 Uiso 1 1 calc R . . . .
C25 C -0.22507(18) 0.39057(12) 0.68672(18) 0.0556(6) Uani 1 1 d . . . . .
H25A H -0.2515 0.3517 0.6526 0.083 Uiso 1 1 calc GR . . . .
H25B H -0.2649 0.4275 0.6561 0.083 Uiso 1 1 calc GR . . . .
H25C H -0.2384 0.3874 0.7507 0.083 Uiso 1 1 calc GR . . . .
C11 C -0.03851(17) 0.76841(9) 0.79099(15) 0.0406(4) Uani 1 1 d . . . . .
H11 H -0.0649 0.8110 0.7837 0.049 Uiso 1 1 calc R . . . .
C12 C 0.06059(16) 0.75485(8) 0.85286(13) 0.0347(4) Uani 1 1 d . . . . .
H12 H 0.0989 0.7883 0.8889 0.042 Uiso 1 1 calc R . . . .
H19 H 0.2657(18) 0.5097(9) 0.6869(14) 0.032(5) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 Mg1 2.4424(6) 3_567 ?
S1 Mg1 2.4514(6) . ?
S1 C1 1.8234(16) . ?
Mg1 S1 2.4424(6) 3_567 ?
Mg1 Mg1 3.6738(9) 3_567 ?
Mg1 N2 2.0435(13) . ?
Mg1 N1 2.0420(13) . ?
N2 C17 1.3370(19) . ?
N2 C5 1.4392(18) . ?
N1 C22 1.4418(18) . ?
N1 C20 1.3345(19) . ?
C27 C23 1.395(2) . ?
C27 C28 1.380(3) . ?
C1 C2 1.514(2) . ?
C10 C6 1.395(2) . ?
C10 C11 1.379(3) . ?
C21 C20 1.515(2) . ?
C33 C31 1.531(3) . ?
C14 C15 1.531(2) . ?
C14 C16 1.530(2) . ?
C14 C13 1.521(2) . ?
C32 C31 1.529(3) . ?
C23 C22 1.409(2) . ?
C23 C24 1.517(2) . ?
C30 C22 1.407(2) . ?
C30 C31 1.514(2) . ?
C30 C29 1.399(2) . ?
C6 C5 1.416(2) . ?
C6 C7 1.519(2) . ?
C17 C18 1.515(2) . ?
C17 C19 1.404(2) . ?
C9 C7 1.528(3) . ?
C20 C19 1.403(2) . ?
C13 C5 1.406(2) . ?
C13 C12 1.398(2) . ?
C8 C7 1.530(2) . ?
C3 C2 1.530(2) . ?
C3 C4 1.509(3) . ?
C26 C24 1.510(3) . ?
C29 C28 1.373(3) . ?
C24 C25 1.522(3) . ?
C11 C12 1.378(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Mg1 S1 Mg1 97.303(19) 3_567 . ?
C1 S1 Mg1 123.26(6) . . ?
C1 S1 Mg1 126.82(6) . 3_567 ?
S1 Mg1 S1 82.698(19) 3_567 . ?
S1 Mg1 Mg1 41.443(13) 3_567 3_567 ?
S1 Mg1 Mg1 41.256(13) . 3_567 ?
N2 Mg1 S1 127.03(4) . 3_567 ?
N2 Mg1 S1 116.28(4) . . ?
N2 Mg1 Mg1 134.09(4) . 3_567 ?
N1 Mg1 S1 123.60(4) . . ?
N1 Mg1 S1 115.05(4) . 3_567 ?
N1 Mg1 Mg1 130.60(4) . 3_567 ?
N1 Mg1 N2 95.28(5) . . ?
C17 N2 Mg1 119.93(10) . . ?
C17 N2 C5 116.30(12) . . ?
C5 N2 Mg1 123.72(9) . . ?
C22 N1 Mg1 122.81(9) . . ?
C20 N1 Mg1 120.26(10) . . ?
C20 N1 C22 116.87(12) . . ?
C28 C27 C23 121.29(17) . . ?
C2 C1 S1 111.92(11) . . ?
C11 C10 C6 121.38(16) . . ?
C16 C14 C15 109.52(15) . . ?
C13 C14 C15 109.67(14) . . ?
C13 C14 C16 113.22(14) . . ?
C27 C23 C22 118.40(16) . . ?
C27 C23 C24 119.99(15) . . ?
C22 C23 C24 121.61(14) . . ?
C22 C30 C31 123.19(14) . . ?
C29 C30 C22 118.04(15) . . ?
C29 C30 C31 118.77(15) . . ?
C10 C6 C5 118.09(16) . . ?
C10 C6 C7 120.83(15) . . ?
C5 C6 C7 121.07(14) . . ?
N2 C17 C18 120.26(14) . . ?
N2 C17 C19 124.53(14) . . ?
C19 C17 C18 115.19(14) . . ?
C23 C22 N1 118.09(14) . . ?
C30 C22 N1 121.19(14) . . ?
C30 C22 C23 120.72(14) . . ?
N1 C20 C21 120.39(14) . . ?
N1 C20 C19 124.35(14) . . ?
C19 C20 C21 115.24(14) . . ?
C5 C13 C14 122.89(13) . . ?
C12 C13 C14 118.73(15) . . ?
C12 C13 C5 118.36(15) . . ?
C6 C5 N2 118.30(14) . . ?
C13 C5 N2 121.03(13) . . ?
C13 C5 C6 120.67(14) . . ?
C32 C31 C33 109.64(16) . . ?
C30 C31 C33 112.72(15) . . ?
C30 C31 C32 110.09(15) . . ?
C20 C19 C17 130.61(14) . . ?
C4 C3 C2 114.04(17) . . ?
C1 C2 C3 113.15(15) . . ?
C6 C7 C9 112.04(15) . . ?
C6 C7 C8 112.79(16) . . ?
C9 C7 C8 109.43(15) . . ?
C28 C29 C30 121.65(17) . . ?
C23 C24 C25 112.01(17) . . ?
C26 C24 C23 111.62(17) . . ?
C26 C24 C25 111.24(18) . . ?
C29 C28 C27 119.73(16) . . ?
C12 C11 C10 119.97(16) . . ?
C11 C12 C13 121.23(17) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

####################################################################### 
# 
# 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_rws0319
_database_code_depnum_ccdc_archive 'CCDC 1874070'
_audit_update_record             
;
2018-10-18 deposited with the CCDC.
2019-02-05 downloaded from the CCDC.
;
_audit_creation_date             2018-04-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H65 Mg N3 O2'
_chemical_formula_sum            'C44 H65 Mg N3 O2'
_chemical_formula_weight         692.30
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 N1 Mg1 O1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9221(2)
_cell_length_b                   10.1350(2)
_cell_length_c                   23.6908(5)
_cell_angle_alpha                100.865(2)
_cell_angle_beta                 95.075(2)
_cell_angle_gamma                101.435(2)
_cell_volume                     2044.39(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19544
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      72.8440
_cell_measurement_theta_min      4.5460
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.659
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.38a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            30124
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.974
_diffrn_reflns_theta_min         3.833
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0243
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  34.00   1.00    1.00    --  -37.03  19.00-120.00  100
  2  ω   -106.00 -18.00   1.00    1.00    --  -37.03 -38.00 -30.00   88
  3  ω   -107.00  -8.00   1.00    1.00    --  -37.03 -19.00 -60.00   99
  4  ω     24.00  91.00   1.00    1.00    --   37.03-126.00-180.00   67
  5  ω    -30.00  54.00   1.00    1.00    --   37.03 -57.00-180.00   84
  6  ω     24.00  91.00   1.00    1.00    --   37.03-126.00 120.00   67
  7  ω    -32.00 106.00   1.00    1.00    --   37.03   0.00   0.00  138
  8  ω     24.00  91.00   1.00    1.00    --   37.03-126.00 -60.00   67
  9  ω      1.00  76.00   1.00    1.00    --   37.03 -99.00  60.00   75
 10  ω     24.00  91.00   1.00    1.00    --   37.03-126.00-120.00   67
 11  ω     18.00 106.00   1.00    1.00    --   37.03  38.00 -30.00   88
 12  ω     24.00  91.00   1.00    1.00    --   37.03-126.00 -30.00   67
 13  ω    -30.00  54.00   1.00    1.00    --   37.03 -57.00 -60.00   84
 14  ω     41.00 109.00   1.00    2.00    --  110.47 -95.00 120.00   68
 15  ω     57.00 151.00   1.00    2.00    --  110.47 178.00  90.00   94
 16  ω     44.00 129.00   1.00    2.00    --  110.47 -61.00 120.00   85
 17  ω     42.00 128.00   1.00    2.00    --  110.47 -45.00  60.00   86
 18  ω     44.00 129.00   1.00    2.00    --  110.47 -61.00   0.00   85
 19  ω    101.00 178.00   1.00    2.00    --  110.47 112.00  30.00   77
 20  ω     57.00 151.00   1.00    2.00    --  110.47 178.00  60.00   94
 21  ω     42.00 128.00   1.00    2.00    --  110.47 -45.00 -30.00   86
 22  ω     89.00 178.00   1.00    2.00    --  110.47  30.00 -60.00   89
 23  ω     41.00 132.00   1.00    2.00    --  110.47 -30.00 -30.00   91
 24  ω     41.00 116.00   1.00    2.00    --  110.47-112.00  30.00   75
 25  ω     42.00 128.00   1.00    2.00    --  110.47 -45.00-120.00   86
 26  ω     41.00 109.00   1.00    2.00    --  110.47 -95.00-150.00   68
 27  ω     40.00 149.00   1.00    2.00    --  110.47 -15.00  90.00  109
 28  ω   -106.00 -18.00   1.00    1.00    --  -37.03 -38.00-150.00   88
 29  ω    -54.00  30.00   1.00    1.00    --  -37.03  57.00  30.00   84
 30  ω   -104.00 -20.00   1.00    1.00    --  -37.03 -57.00-180.00   84
 31  ω   -104.00 -20.00   1.00    1.00    --  -37.03 -57.00  90.00   84
 32  ω   -105.00 -10.00   1.00    1.00    --  -37.03 -77.00 -90.00   95
 33  ω    -30.00  54.00   1.00    1.00    --   37.03 -57.00-150.00   84
 34  ω     20.00 104.00   1.00    1.00    --   37.03  57.00-120.00   84
 35  ω     10.00 105.00   1.00    1.00    --   37.03  77.00  60.00   95
 36  ω     10.00 105.00   1.00    1.00    --   37.03  77.00  30.00   95
 37  ω     10.00 105.00   1.00    1.00    --   37.03  77.00 150.00   95
 38  ω     10.00 105.00   1.00    1.00    --   37.03  77.00-150.00   95
 39  ω     10.00 105.00   1.00    1.00    --   37.03  77.00 -30.00   95
 40  ω     72.00 178.00   1.00    2.00    --  110.47  15.00 150.00  106
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0452802000
_diffrn_orient_matrix_UB_12      0.1534751000
_diffrn_orient_matrix_UB_13      -0.0023528000
_diffrn_orient_matrix_UB_21      -0.0091579000
_diffrn_orient_matrix_UB_22      0.0401439000
_diffrn_orient_matrix_UB_23      0.0654372000
_diffrn_orient_matrix_UB_31      0.1715788000
_diffrn_orient_matrix_UB_32      -0.0022611000
_diffrn_orient_matrix_UB_33      0.0131550000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7334
_reflns_number_total             8024
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.39.38a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.38a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.38a (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         8024
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0443
_refine_ls_restrained_S_all      1.042
_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)+(0.0710P)²+0.5520P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1224
_refine_ls_wR_factor_ref         0.1255
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C38(H38), C31(H31), C21(H21), C14(H14)
2.b Secondary CH2 refined with riding coordinates:
 C00M(H00A,H00B), C00U(H00F,H00G), C9(H9A,H9B), C10(H10A,H10B)
2.c Aromatic/amide H refined with riding coordinates:
 C26(H26), C34(H34), C36(H36), C19(H19), C8(H8), C17(H17), C35(H35), C7(H7),
 C18(H18), C3(H3), C6(H6), C5(H5), C4(H4)
2.d Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C00P(H00C,H00D,H00E), C39(H39A,H39B,H39C), C25(H25A,H25B,
 H25C), C40(H40A,H40B,H40C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C16(H16A,
 H16B,H16C), C23(H23A,H23B,H23C), C15(H15A,H15B,H15C), C11(H11A,H11B,H11C),
 C22(H22A,H22B,H22C), C01E(H01A,H01B,H01C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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 0.41853(5) 0.71278(4) 0.25350(2) 0.01998(11) Uani 1 1 d . . . . .
O1 O 0.55938(11) 0.58395(9) 0.22713(4) 0.0268(2) Uani 1 1 d . . . . .
O2 O 0.64995(13) 0.36856(11) 0.14208(5) 0.0380(3) Uani 1 1 d . . . . .
N2 N 0.49500(12) 0.88182(10) 0.21868(4) 0.0197(2) Uani 1 1 d . . . . .
N3 N 0.50137(12) 0.81405(11) 0.33757(4) 0.0212(2) Uani 1 1 d . . . . .
N1 N 0.21509(14) 0.60166(12) 0.25910(5) 0.0319(3) Uani 1 1 d . . . . .
C29 C 0.42584(14) 0.89984(12) 0.16412(5) 0.0214(3) Uani 1 1 d . . . . .
C26 C 0.67458(14) 0.99224(13) 0.30579(6) 0.0237(3) Uani 1 1 d . . . . .
H26 H 0.770048 1.052717 0.317404 0.028 Uiso 1 1 calc R . . . .
C27 C 0.61128(14) 0.98250(12) 0.24828(5) 0.0210(2) Uani 1 1 d . . . . .
C30 C 0.49258(15) 0.87174(13) 0.11290(6) 0.0243(3) Uani 1 1 d . . . . .
C12 C 0.42962(15) 0.76937(13) 0.38501(5) 0.0229(3) Uani 1 1 d . . . . .
C37 C 0.28429(15) 0.94230(13) 0.16337(6) 0.0245(3) Uani 1 1 d . . . . .
C1 C 0.10776(15) 0.48966(13) 0.22728(6) 0.0257(3) Uani 1 1 d . . . . .
C20 C 0.31330(16) 0.83189(14) 0.40716(6) 0.0264(3) Uani 1 1 d . . . . .
C24 C 0.61580(15) 0.92457(13) 0.34860(5) 0.0231(3) Uani 1 1 d . . . . .
C28 C 0.68031(16) 1.10021(13) 0.22094(6) 0.0268(3) Uani 1 1 d . . . . .
H28A H 0.734891 1.066667 0.190092 0.040 Uiso 1 1 calc GR . . . .
H28B H 0.750382 1.169907 0.249672 0.040 Uiso 1 1 calc GR . . . .
H28C H 0.599423 1.138686 0.205707 0.040 Uiso 1 1 calc GR . . . .
C38 C 0.20916(15) 0.97022(14) 0.21835(6) 0.0260(3) Uani 1 1 d . . . . .
H38 H 0.233601 0.905964 0.242087 0.031 Uiso 1 1 calc R . . . .
C34 C 0.41874(17) 0.89184(14) 0.06166(6) 0.0301(3) Uani 1 1 d . . . . .
H34 H 0.462684 0.875023 0.027589 0.036 Uiso 1 1 calc R . . . .
C31 C 0.63854(16) 0.81531(14) 0.11069(6) 0.0281(3) Uani 1 1 d . . . . .
H31 H 0.689228 0.830503 0.150512 0.034 Uiso 1 1 calc R . . . .
C13 C 0.46843(16) 0.65822(14) 0.40635(6) 0.0272(3) Uani 1 1 d . . . . .
C21 C 0.26192(17) 0.94843(15) 0.38399(6) 0.0318(3) Uani 1 1 d . . . . .
H21 H 0.320688 0.966105 0.352136 0.038 Uiso 1 1 calc R . . . .
C00M C 0.49964(17) 0.36143(14) 0.15713(6) 0.0323(3) Uani 1 1 d . . . . .
H00A H 0.446914 0.265944 0.152615 0.039 Uiso 1 1 calc R . . . .
H00B H 0.441537 0.403503 0.131761 0.039 Uiso 1 1 calc R . . . .
C36 C 0.21520(16) 0.96027(15) 0.11090(6) 0.0302(3) Uani 1 1 d . . . . .
H36 H 0.122460 0.989023 0.109786 0.036 Uiso 1 1 calc R . . . .
C14 C 0.59299(17) 0.58679(15) 0.38374(6) 0.0314(3) Uani 1 1 d . . . . .
H14 H 0.615133 0.613619 0.347194 0.038 Uiso 1 1 calc R . . . .
C00P C 0.72448(16) 0.63430(15) 0.23386(6) 0.0313(3) Uani 1 1 d . . . . .
H00C H 0.748450 0.733075 0.244348 0.047 Uiso 1 1 calc GR . . . .
H00D H 0.762520 0.605057 0.197978 0.047 Uiso 1 1 calc GR . . . .
H00E H 0.772223 0.598235 0.263727 0.047 Uiso 1 1 calc GR . . . .
C19 C 0.24069(17) 0.78368(15) 0.45145(6) 0.0310(3) Uani 1 1 d . . . . .
H19 H 0.164121 0.824550 0.466495 0.037 Uiso 1 1 calc R . . . .
C8 C -0.00475(17) 0.40860(15) 0.24773(6) 0.0326(3) Uani 1 1 d . . . . .
H8 H -0.070978 0.337173 0.221029 0.039 Uiso 1 1 calc R . . . .
C2 C 0.11650(15) 0.46088(14) 0.16360(6) 0.0271(3) Uani 1 1 d . . . . .
C17 C 0.39198(18) 0.61438(15) 0.45071(6) 0.0332(3) Uani 1 1 d . . . . .
H17 H 0.417207 0.541434 0.465284 0.040 Uiso 1 1 calc R . . . .
C00U C 0.50932(18) 0.43562(13) 0.21889(6) 0.0312(3) Uani 1 1 d . . . . .
H00F H 0.408723 0.414160 0.231709 0.037 Uiso 1 1 calc R . . . .
H00G H 0.580737 0.402166 0.242977 0.037 Uiso 1 1 calc R . . . .
C35 C 0.28234(18) 0.93601(15) 0.06052(6) 0.0336(3) Uani 1 1 d . . . . .
H35 H 0.235491 0.949506 0.026043 0.040 Uiso 1 1 calc R . . . .
C7 C 0.09072(17) 0.32667(15) 0.13096(7) 0.0337(3) Uani 1 1 d . . . . .
H7 H 0.068298 0.252882 0.149244 0.040 Uiso 1 1 calc R . . . .
C39 C 0.27667(18) 1.11591(15) 0.25381(7) 0.0347(3) Uani 1 1 d . . . . .
H39A H 0.386402 1.128664 0.262454 0.052 Uiso 1 1 calc GR . . . .
H39B H 0.232012 1.128701 0.289314 0.052 Uiso 1 1 calc GR . . . .
H39C H 0.253954 1.181806 0.231927 0.052 Uiso 1 1 calc GR . . . .
C25 C 0.68816(18) 0.99135(15) 0.41025(6) 0.0339(3) Uani 1 1 d . . . . .
H25A H 0.644102 1.068443 0.424188 0.051 Uiso 1 1 calc GR . . . .
H25B H 0.797385 1.022396 0.411115 0.051 Uiso 1 1 calc GR . . . .
H25C H 0.668838 0.925510 0.434502 0.051 Uiso 1 1 calc GR . . . .
C18 C 0.28030(18) 0.67638(16) 0.47341(6) 0.0341(3) Uani 1 1 d . . . . .
H18 H 0.231800 0.646328 0.503307 0.041 Uiso 1 1 calc R . . . .
C9 C -0.03128(18) 0.42470(15) 0.31007(7) 0.0346(3) Uani 1 1 d . . . . .
H9A H -0.141533 0.402990 0.311604 0.042 Uiso 1 1 calc R . . . .
H9B H 0.007580 0.520455 0.329244 0.042 Uiso 1 1 calc R . . . .
C3 C 0.15043(18) 0.56826(16) 0.13448(7) 0.0361(3) Uani 1 1 d . . . . .
H3 H 0.168673 0.658782 0.155123 0.043 Uiso 1 1 calc R . . . .
C40 C 0.03352(17) 0.94480(18) 0.20674(7) 0.0381(3) Uani 1 1 d . . . . .
H40A H 0.005286 1.012093 0.186749 0.057 Uiso 1 1 calc GR . . . .
H40B H -0.008306 0.952063 0.242882 0.057 Uiso 1 1 calc GR . . . .
H40C H -0.006783 0.854265 0.183279 0.057 Uiso 1 1 calc GR . . . .
C32 C 0.75358(18) 0.88648(18) 0.07556(7) 0.0381(3) Uani 1 1 d . . . . .
H32A H 0.708695 0.868262 0.035765 0.057 Uiso 1 1 calc GR . . . .
H32B H 0.846010 0.851750 0.077999 0.057 Uiso 1 1 calc GR . . . .
H32C H 0.778078 0.983990 0.090922 0.057 Uiso 1 1 calc GR . . . .
C33 C 0.5973(2) 0.66037(16) 0.08586(7) 0.0394(4) Uani 1 1 d . . . . .
H33A H 0.524394 0.616265 0.107704 0.059 Uiso 1 1 calc GR . . . .
H33B H 0.688773 0.624275 0.088208 0.059 Uiso 1 1 calc GR . . . .
H33C H 0.552655 0.643145 0.046071 0.059 Uiso 1 1 calc GR . . . .
C10 C 0.04323(18) 0.33587(18) 0.34372(7) 0.0389(3) Uani 1 1 d . . . . .
H10A H 0.154439 0.365593 0.346795 0.047 Uiso 1 1 calc R . . . .
H10B H 0.014692 0.241153 0.322269 0.047 Uiso 1 1 calc R . . . .
C6 C 0.0980(2) 0.30129(18) 0.07153(7) 0.0419(4) Uani 1 1 d . . . . .
H6 H 0.080941 0.211137 0.050577 0.050 Uiso 1 1 calc R . . . .
C16 C 0.5410(2) 0.43010(16) 0.37148(7) 0.0400(4) Uani 1 1 d . . . . .
H16A H 0.530219 0.400363 0.407350 0.060 Uiso 1 1 calc GR . . . .
H16B H 0.616438 0.389422 0.352364 0.060 Uiso 1 1 calc GR . . . .
H16C H 0.443676 0.401993 0.347026 0.060 Uiso 1 1 calc GR . . . .
C5 C 0.1303(2) 0.4093(2) 0.04368(7) 0.0464(4) Uani 1 1 d . . . . .
H5 H 0.133682 0.392235 0.003893 0.056 Uiso 1 1 calc R . . . .
C23 C 0.0918(2) 0.9079(2) 0.36005(8) 0.0466(4) Uani 1 1 d . . . . .
H23A H 0.074104 0.829159 0.328600 0.070 Uiso 1 1 calc GR . . . .
H23B H 0.061650 0.983258 0.346308 0.070 Uiso 1 1 calc GR . . . .
H23C H 0.032075 0.885583 0.390094 0.070 Uiso 1 1 calc GR . . . .
C15 C 0.7420(2) 0.63390(19) 0.42631(9) 0.0480(4) Uani 1 1 d . . . . .
H15A H 0.778274 0.731634 0.431342 0.072 Uiso 1 1 calc GR . . . .
H15B H 0.818874 0.587905 0.411292 0.072 Uiso 1 1 calc GR . . . .
H15C H 0.722358 0.611716 0.462993 0.072 Uiso 1 1 calc GR . . . .
C11 C -0.0029(2) 0.34178(19) 0.40443(7) 0.0449(4) Uani 1 1 d . . . . .
H11A H -0.112615 0.310165 0.401750 0.067 Uiso 1 1 calc GR . . . .
H11B H 0.026954 0.434924 0.426263 0.067 Uiso 1 1 calc GR . . . .
H11C H 0.047845 0.283957 0.423505 0.067 Uiso 1 1 calc GR . . . .
C22 C 0.2951(3) 1.08139(18) 0.43050(8) 0.0518(5) Uani 1 1 d . . . . .
H22A H 0.232588 1.068682 0.460843 0.078 Uiso 1 1 calc GR . . . .
H22B H 0.271346 1.154885 0.413523 0.078 Uiso 1 1 calc GR . . . .
H22C H 0.402066 1.104026 0.446291 0.078 Uiso 1 1 calc GR . . . .
C4 C 0.1575(2) 0.54256(19) 0.07507(7) 0.0464(4) Uani 1 1 d . . . . .
H4 H 0.180780 0.615726 0.056494 0.056 Uiso 1 1 calc R . . . .
C01E C 0.6488(2) 0.2985(2) 0.08432(7) 0.0508(4) Uani 1 1 d . . . . .
H01A H 0.592116 0.338411 0.058231 0.076 Uiso 1 1 calc GR . . . .
H01B H 0.600566 0.202990 0.080033 0.076 Uiso 1 1 calc GR . . . .
H01C H 0.752757 0.306449 0.075545 0.076 Uiso 1 1 calc GR . . . .
H1 H 0.196(2) 0.614(2) 0.2970(9) 0.052(6) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O1 2.0387(10) . ?
Mg1 N2 2.0616(11) . ?
Mg1 N3 2.0578(11) . ?
Mg1 N1 1.9670(12) . ?
O1 C00P 1.4441(17) . ?
O1 C00U 1.4510(15) . ?
O2 C00M 1.4094(18) . ?
O2 C01E 1.4160(18) . ?
N2 C29 1.4414(15) . ?
N2 C27 1.3383(16) . ?
N3 C12 1.4430(15) . ?
N3 C24 1.3245(16) . ?
N1 C1 1.3756(17) . ?
N1 H1 0.92(2) . ?
C29 C30 1.4046(18) . ?
C29 C37 1.4124(18) . ?
C26 H26 0.9300 . ?
C26 C27 1.4058(18) . ?
C26 C24 1.4098(18) . ?
C27 C28 1.5142(16) . ?
C30 C34 1.3979(18) . ?
C30 C31 1.5238(19) . ?
C12 C20 1.4091(18) . ?
C12 C13 1.4082(18) . ?
C37 C38 1.5221(18) . ?
C37 C36 1.3975(19) . ?
C1 C8 1.3514(19) . ?
C1 C2 1.4936(19) . ?
C20 C21 1.5234(19) . ?
C20 C19 1.3955(19) . ?
C24 C25 1.5150(17) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C38 H38 0.9800 . ?
C38 C39 1.529(2) . ?
C38 C40 1.5280(19) . ?
C34 H34 0.9300 . ?
C34 C35 1.377(2) . ?
C31 H31 0.9800 . ?
C31 C32 1.5330(18) . ?
C31 C33 1.527(2) . ?
C13 C14 1.5245(19) . ?
C13 C17 1.3964(19) . ?
C21 H21 0.9800 . ?
C21 C23 1.519(2) . ?
C21 C22 1.530(2) . ?
C00M H00A 0.9700 . ?
C00M H00B 0.9700 . ?
C00M C00U 1.500(2) . ?
C36 H36 0.9300 . ?
C36 C35 1.385(2) . ?
C14 H14 0.9800 . ?
C14 C16 1.527(2) . ?
C14 C15 1.530(2) . ?
C00P H00C 0.9600 . ?
C00P H00D 0.9600 . ?
C00P H00E 0.9600 . ?
C19 H19 0.9300 . ?
C19 C18 1.383(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.500(2) . ?
C2 C7 1.396(2) . ?
C2 C3 1.393(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.376(2) . ?
C00U H00F 0.9700 . ?
C00U H00G 0.9700 . ?
C35 H35 0.9300 . ?
C7 H7 0.9300 . ?
C7 C6 1.393(2) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C18 H18 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.517(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.392(2) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.524(2) . ?
C6 H6 0.9300 . ?
C6 C5 1.377(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C5 H5 0.9300 . ?
C5 C4 1.377(3) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C4 H4 0.9300 . ?
C01E H01A 0.9600 . ?
C01E H01B 0.9600 . ?
C01E H01C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mg1 N2 103.57(4) . . ?
O1 Mg1 N3 107.90(4) . . ?
N3 Mg1 N2 94.33(4) . . ?
N1 Mg1 O1 108.88(5) . . ?
N1 Mg1 N2 134.99(5) . . ?
N1 Mg1 N3 104.16(5) . . ?
C00P O1 Mg1 120.69(8) . . ?
C00P O1 C00U 114.72(10) . . ?
C00U O1 Mg1 121.70(8) . . ?
C00M O2 C01E 111.89(13) . . ?
C29 N2 Mg1 123.08(8) . . ?
C27 N2 Mg1 119.36(8) . . ?
C27 N2 C29 117.53(10) . . ?
C12 N3 Mg1 120.10(8) . . ?
C24 N3 Mg1 120.53(8) . . ?
C24 N3 C12 119.29(10) . . ?
Mg1 N1 H1 110.4(13) . . ?
C1 N1 Mg1 139.34(10) . . ?
C1 N1 H1 108.2(13) . . ?
C30 C29 N2 121.80(11) . . ?
C30 C29 C37 120.68(12) . . ?
C37 C29 N2 117.47(11) . . ?
C27 C26 H26 115.0 . . ?
C27 C26 C24 130.03(12) . . ?
C24 C26 H26 115.0 . . ?
N2 C27 C26 124.75(11) . . ?
N2 C27 C28 120.23(11) . . ?
C26 C27 C28 114.98(11) . . ?
C29 C30 C31 122.56(11) . . ?
C34 C30 C29 118.48(12) . . ?
C34 C30 C31 118.93(12) . . ?
C20 C12 N3 119.39(11) . . ?
C13 C12 N3 120.16(11) . . ?
C13 C12 C20 120.33(12) . . ?
C29 C37 C38 121.18(11) . . ?
C36 C37 C29 118.39(12) . . ?
C36 C37 C38 120.42(12) . . ?
N1 C1 C2 115.02(11) . . ?
C8 C1 N1 126.58(13) . . ?
C8 C1 C2 118.36(12) . . ?
C12 C20 C21 122.60(12) . . ?
C19 C20 C12 118.67(12) . . ?
C19 C20 C21 118.72(12) . . ?
N3 C24 C26 123.96(11) . . ?
N3 C24 C25 120.88(11) . . ?
C26 C24 C25 115.10(11) . . ?
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 . . ?
C37 C38 H38 107.2 . . ?
C37 C38 C39 111.25(11) . . ?
C37 C38 C40 113.17(12) . . ?
C39 C38 H38 107.2 . . ?
C40 C38 H38 107.2 . . ?
C40 C38 C39 110.47(12) . . ?
C30 C34 H34 119.3 . . ?
C35 C34 C30 121.45(13) . . ?
C35 C34 H34 119.3 . . ?
C30 C31 H31 107.9 . . ?
C30 C31 C32 113.08(11) . . ?
C30 C31 C33 110.11(12) . . ?
C32 C31 H31 107.9 . . ?
C33 C31 H31 107.9 . . ?
C33 C31 C32 109.70(12) . . ?
C12 C13 C14 122.37(11) . . ?
C17 C13 C12 118.48(12) . . ?
C17 C13 C14 119.13(12) . . ?
C20 C21 H21 108.0 . . ?
C20 C21 C22 111.59(13) . . ?
C23 C21 C20 110.94(13) . . ?
C23 C21 H21 108.0 . . ?
C23 C21 C22 110.29(14) . . ?
C22 C21 H21 108.0 . . ?
O2 C00M H00A 109.9 . . ?
O2 C00M H00B 109.9 . . ?
O2 C00M C00U 109.13(12) . . ?
H00A C00M H00B 108.3 . . ?
C00U C00M H00A 109.9 . . ?
C00U C00M H00B 109.9 . . ?
C37 C36 H36 119.4 . . ?
C35 C36 C37 121.19(13) . . ?
C35 C36 H36 119.4 . . ?
C13 C14 H14 107.9 . . ?
C13 C14 C16 112.20(12) . . ?
C13 C14 C15 110.76(12) . . ?
C16 C14 H14 107.9 . . ?
C16 C14 C15 110.06(13) . . ?
C15 C14 H14 107.9 . . ?
O1 C00P H00C 109.5 . . ?
O1 C00P H00D 109.5 . . ?
O1 C00P H00E 109.5 . . ?
H00C C00P H00D 109.5 . . ?
H00C C00P H00E 109.5 . . ?
H00D C00P H00E 109.5 . . ?
C20 C19 H19 119.3 . . ?
C18 C19 C20 121.32(13) . . ?
C18 C19 H19 119.3 . . ?
C1 C8 H8 117.4 . . ?
C1 C8 C9 125.18(13) . . ?
C9 C8 H8 117.4 . . ?
C7 C2 C1 121.79(12) . . ?
C3 C2 C1 120.76(13) . . ?
C3 C2 C7 117.45(14) . . ?
C13 C17 H17 119.2 . . ?
C18 C17 C13 121.67(13) . . ?
C18 C17 H17 119.2 . . ?
O1 C00U C00M 113.29(11) . . ?
O1 C00U H00F 108.9 . . ?
O1 C00U H00G 108.9 . . ?
C00M C00U H00F 108.9 . . ?
C00M C00U H00G 108.9 . . ?
H00F C00U H00G 107.7 . . ?
C34 C35 C36 119.77(13) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C2 C7 H7 119.4 . . ?
C6 C7 C2 121.19(14) . . ?
C6 C7 H7 119.4 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
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 . . ?
C19 C18 H18 120.2 . . ?
C17 C18 C19 119.51(13) . . ?
C17 C18 H18 120.2 . . ?
C8 C9 H9A 108.5 . . ?
C8 C9 H9B 108.5 . . ?
C8 C9 C10 115.10(13) . . ?
H9A C9 H9B 107.5 . . ?
C10 C9 H9A 108.5 . . ?
C10 C9 H9B 108.5 . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.22(15) . . ?
C4 C3 H3 119.4 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C9 C10 H10A 108.9 . . ?
C9 C10 H10B 108.9 . . ?
C9 C10 C11 113.36(13) . . ?
H10A C10 H10B 107.7 . . ?
C11 C10 H10A 108.9 . . ?
C11 C10 H10B 108.9 . . ?
C7 C6 H6 119.9 . . ?
C5 C6 C7 120.21(15) . . ?
C5 C6 H6 119.9 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C6 C5 H5 120.2 . . ?
C6 C5 C4 119.63(15) . . ?
C4 C5 H5 120.2 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.29(15) . . ?
C5 C4 H4 119.9 . . ?
O2 C01E H01A 109.5 . . ?
O2 C01E H01B 109.5 . . ?
O2 C01E H01C 109.5 . . ?
H01A C01E H01B 109.5 . . ?
H01A C01E H01C 109.5 . . ?
H01B C01E H01C 109.5 . . ?

_shelx_SHELXL_version_number     2017/1

_olex2_date_sample_data_collection 2018-03-19
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.906
_oxdiff_exptl_absorpt_empirical_full_min 0.594
####################################################################### 
# 
# 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_p-1
_database_code_depnum_ccdc_archive 'CCDC 1874068'
_audit_update_record             
;
2018-12-17 deposited with the CCDC.
2019-02-05 downloaded from the CCDC.
;
_audit_creation_date             2018-12-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C37 H58 Mg N2 O Se'
_chemical_formula_sum            'C37 H58 Mg N2 O Se'
_chemical_formula_weight         650.12
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3835(3)
_cell_length_b                   12.6275(3)
_cell_length_c                   15.4945(5)
_cell_angle_alpha                86.019(2)
_cell_angle_beta                 80.490(2)
_cell_angle_gamma                84.668(2)
_cell_volume                     1800.14(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11988
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      28.8710
_cell_measurement_theta_min      3.8160
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.090
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90104
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.39.38a (Rigaku Oxford Diffraction, 2017) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.874
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31682
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.874
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.497
_diffrn_reflns_theta_min         3.419
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean 8.0243
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7370
_reflns_number_total             8759
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.712
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         8759
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0395
_refine_ls_restrained_S_all      1.031
_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)+(0.0409P)²+1.2010P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.0966
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 Se1, C1
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0005
3.a Ternary CH refined with riding coordinates:
 C31(H31), C14(H14), C7(H7), C24(H24)
3.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C37(H37A,H37B), C34(H34A,H34B), C36(H36A,H36B), C2(H2A,H2B),
 C3(H3A,H3B), C35(H35A,H35B)
3.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C29(H29), C27(H27), C12(H12), C11(H11), C28(H28)
3.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C21(H21A,H21B,H21C), C9(H9A,H9B,H9C), C8(H8A,H8B,H8C),
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C26(H26A,H26B,H26C), C25(H25A,H25B,
 H25C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
Se1 Se 0.30186(2) 0.76069(2) 0.11054(2) 0.03105(7) Uani 1 1 d . U . . .
Mg1 Mg 0.47456(6) 0.71704(4) 0.21596(4) 0.01726(12) Uani 1 1 d . . . . .
O1 O 0.67837(14) 0.74561(11) 0.15411(8) 0.0261(3) Uani 1 1 d . . . . .
N1 N 0.48895(16) 0.56373(11) 0.26926(9) 0.0181(3) Uani 1 1 d . . . . .
N2 N 0.46511(16) 0.78424(11) 0.33354(9) 0.0188(3) Uani 1 1 d . . . . .
C17 C 0.53541(19) 0.73273(14) 0.39346(11) 0.0202(3) Uani 1 1 d . . . . .
C20 C 0.55822(18) 0.54508(14) 0.33792(11) 0.0195(3) Uani 1 1 d . . . . .
C19 C 0.5891(2) 0.62489(15) 0.38987(12) 0.0216(4) Uani 1 1 d . . . . .
C5 C 0.3916(2) 0.88796(14) 0.35089(11) 0.0207(4) Uani 1 1 d . . . . .
C22 C 0.4459(2) 0.47347(13) 0.23017(11) 0.0200(3) Uani 1 1 d . . . . .
C30 C 0.3028(2) 0.44378(14) 0.25568(12) 0.0224(4) Uani 1 1 d . . . . .
C6 C 0.4650(2) 0.98127(14) 0.33053(12) 0.0241(4) Uani 1 1 d . . . . .
C18 C 0.5615(2) 0.78907(16) 0.47200(12) 0.0281(4) Uani 1 1 d . . . . .
H18A H 0.629078 0.841799 0.453000 0.042 Uiso 1 1 calc GR . . . .
H18B H 0.600438 0.738122 0.512727 0.042 Uiso 1 1 calc GR . . . .
H18C H 0.471552 0.822951 0.500007 0.042 Uiso 1 1 calc GR . . . .
C1 C 0.3498(3) 0.90389(17) 0.05965(14) 0.0367(5) Uani 1 1 d . U . . .
H1A H 0.453911 0.907896 0.052373 0.044 Uiso 1 1 calc R . . . .
H1B H 0.320917 0.914577 0.002193 0.044 Uiso 1 1 calc R . . . .
C13 C 0.2424(2) 0.89419(15) 0.38408(13) 0.0257(4) Uani 1 1 d . . . . .
C23 C 0.5427(2) 0.41812(14) 0.16630(12) 0.0249(4) Uani 1 1 d . . . . .
C21 C 0.6095(2) 0.43211(15) 0.36570(13) 0.0274(4) Uani 1 1 d . . . . .
H21A H 0.541857 0.383987 0.354870 0.041 Uiso 1 1 calc GR . . . .
H21B H 0.615905 0.428000 0.427056 0.041 Uiso 1 1 calc GR . . . .
H21C H 0.703201 0.412962 0.332720 0.041 Uiso 1 1 calc GR . . . .
C31 C 0.1935(2) 0.50691(15) 0.32062(13) 0.0268(4) Uani 1 1 d . . . . .
H31 H 0.213347 0.581968 0.310254 0.032 Uiso 1 1 calc R . . . .
C10 C 0.3857(2) 1.07975(15) 0.34332(13) 0.0295(4) Uani 1 1 d . . . . .
H10 H 0.432429 1.141929 0.329145 0.035 Uiso 1 1 calc R . . . .
C29 C 0.2638(2) 0.35405(15) 0.22072(13) 0.0293(4) Uani 1 1 d . . . . .
H29 H 0.170698 0.332511 0.237991 0.035 Uiso 1 1 calc R . . . .
C14 C 0.1613(2) 0.79468(16) 0.40818(15) 0.0330(5) Uani 1 1 d . . . . .
H14 H 0.221550 0.734895 0.380399 0.040 Uiso 1 1 calc R . . . .
C7 C 0.6253(2) 0.97791(15) 0.29319(13) 0.0281(4) Uani 1 1 d . . . . .
H7 H 0.665238 0.903493 0.296506 0.034 Uiso 1 1 calc R . . . .
C24 C 0.6921(2) 0.45305(16) 0.13041(14) 0.0321(4) Uani 1 1 d . . . . .
H24 H 0.710362 0.510732 0.165302 0.038 Uiso 1 1 calc R . . . .
C27 C 0.4970(2) 0.32892(15) 0.13263(13) 0.0316(4) Uani 1 1 d . . . . .
H27 H 0.560112 0.291261 0.090547 0.038 Uiso 1 1 calc R . . . .
C12 C 0.1689(2) 0.99477(17) 0.39675(14) 0.0328(5) Uani 1 1 d . . . . .
H12 H 0.070423 0.999992 0.419209 0.039 Uiso 1 1 calc R . . . .
C11 C 0.2399(2) 1.08657(16) 0.37651(15) 0.0340(5) Uani 1 1 d . . . . .
H11 H 0.189245 1.152832 0.385291 0.041 Uiso 1 1 calc R . . . .
C37 C 0.8087(2) 0.72280(19) 0.19410(14) 0.0335(5) Uani 1 1 d . . . . .
H37A H 0.793465 0.670088 0.242592 0.040 Uiso 1 1 calc R . . . .
H37B H 0.837148 0.786922 0.215322 0.040 Uiso 1 1 calc R . . . .
C34 C 0.7230(2) 0.77848(18) 0.06229(13) 0.0340(5) Uani 1 1 d . . . . .
H34A H 0.702141 0.854675 0.052718 0.041 Uiso 1 1 calc R . . . .
H34B H 0.672091 0.742071 0.025060 0.041 Uiso 1 1 calc R . . . .
C36 C 0.9220(2) 0.6806(2) 0.12129(16) 0.0405(5) Uani 1 1 d . . . . .
H36A H 0.914054 0.605679 0.114338 0.049 Uiso 1 1 calc R . . . .
H36B H 1.018964 0.690074 0.131743 0.049 Uiso 1 1 calc R . . . .
C28 C 0.3607(3) 0.29641(16) 0.16085(14) 0.0350(5) Uani 1 1 d . . . . .
H28 H 0.333503 0.235460 0.139625 0.042 Uiso 1 1 calc R . . . .
C9 C 0.6467(3) 1.01725(18) 0.19640(14) 0.0380(5) Uani 1 1 d . . . . .
H9A H 0.590154 0.978397 0.165213 0.057 Uiso 1 1 calc GR . . . .
H9B H 0.747315 1.006188 0.171656 0.057 Uiso 1 1 calc GR . . . .
H9C H 0.615947 1.091807 0.191752 0.057 Uiso 1 1 calc GR . . . .
C8 C 0.7092(2) 1.04234(18) 0.34547(15) 0.0377(5) Uani 1 1 d . . . . .
H8A H 0.677557 1.116583 0.339240 0.057 Uiso 1 1 calc GR . . . .
H8B H 0.811098 1.031959 0.323590 0.057 Uiso 1 1 calc GR . . . .
H8C H 0.691491 1.018755 0.406240 0.057 Uiso 1 1 calc GR . . . .
C32 C 0.0359(2) 0.4993(2) 0.30857(18) 0.0447(6) Uani 1 1 d . . . . .
H32A H 0.026753 0.515093 0.248122 0.067 Uiso 1 1 calc GR . . . .
H32B H -0.026472 0.549546 0.344174 0.067 Uiso 1 1 calc GR . . . .
H32C H 0.008620 0.428588 0.325874 0.067 Uiso 1 1 calc GR . . . .
C33 C 0.2092(3) 0.4752(2) 0.41465(14) 0.0446(6) Uani 1 1 d . . . . .
H33A H 0.197392 0.400568 0.425898 0.067 Uiso 1 1 calc GR . . . .
H33B H 0.136439 0.515355 0.453157 0.067 Uiso 1 1 calc GR . . . .
H33C H 0.303611 0.489634 0.424645 0.067 Uiso 1 1 calc GR . . . .
C2 C 0.2731(3) 0.99330(19) 0.11828(17) 0.0423(5) Uani 1 1 d . . . . .
H2A H 0.295860 0.978159 0.176959 0.051 Uiso 1 1 calc R . . . .
H2B H 0.312860 1.059928 0.096073 0.051 Uiso 1 1 calc R . . . .
C26 C 0.6965(3) 0.4969(2) 0.03537(15) 0.0475(6) Uani 1 1 d . . . . .
H26A H 0.677251 0.441879 0.000139 0.071 Uiso 1 1 calc GR . . . .
H26B H 0.790617 0.520584 0.013327 0.071 Uiso 1 1 calc GR . . . .
H26C H 0.624317 0.555670 0.033097 0.071 Uiso 1 1 calc GR . . . .
C3 C 0.1104(3) 1.0080(2) 0.1241(2) 0.0495(6) Uani 1 1 d . . . . .
H3A H 0.068349 0.945049 0.153194 0.059 Uiso 1 1 calc R . . . .
H3B H 0.085980 1.015961 0.065466 0.059 Uiso 1 1 calc R . . . .
C35 C 0.8853(3) 0.7485(2) 0.04203(17) 0.0507(6) Uani 1 1 d . . . . .
H35A H 0.909029 0.708703 -0.010482 0.061 Uiso 1 1 calc R . . . .
H35B H 0.938440 0.811777 0.033558 0.061 Uiso 1 1 calc R . . . .
C25 C 0.8119(3) 0.3628(2) 0.1362(2) 0.0540(7) Uani 1 1 d . . . . .
H25A H 0.803177 0.332327 0.195206 0.081 Uiso 1 1 calc GR . . . .
H25B H 0.904989 0.390605 0.119942 0.081 Uiso 1 1 calc GR . . . .
H25C H 0.802609 0.308901 0.097227 0.081 Uiso 1 1 calc GR . . . .
C15 C 0.1395(3) 0.7697(2) 0.50751(18) 0.0510(6) Uani 1 1 d . . . . .
H15A H 0.232146 0.758798 0.526729 0.076 Uiso 1 1 calc GR . . . .
H15B H 0.089021 0.706424 0.521362 0.076 Uiso 1 1 calc GR . . . .
H15C H 0.083559 0.828262 0.536640 0.076 Uiso 1 1 calc GR . . . .
C16 C 0.0164(3) 0.8028(2) 0.3751(2) 0.0574(7) Uani 1 1 d . . . . .
H16A H -0.047416 0.857798 0.404249 0.086 Uiso 1 1 calc GR . . . .
H16B H -0.026190 0.736024 0.387056 0.086 Uiso 1 1 calc GR . . . .
H16C H 0.031367 0.819745 0.313042 0.086 Uiso 1 1 calc GR . . . .
C4 C 0.0450(3) 1.1063(2) 0.1749(2) 0.0565(7) Uani 1 1 d . . . . .
H4A H 0.088756 1.168415 0.147370 0.085 Uiso 1 1 calc GR . . . .
H4B H 0.063160 1.096434 0.234191 0.085 Uiso 1 1 calc GR . . . .
H4C H -0.057643 1.115199 0.174647 0.085 Uiso 1 1 calc GR . . . .
H19 H 0.642(2) 0.5992(16) 0.4324(13) 0.019(5) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 Mg1 2.4863(6) . ?
Se1 C1 1.982(2) . ?
Mg1 O1 2.0447(14) . ?
Mg1 N1 2.0529(15) . ?
Mg1 N2 2.0481(15) . ?
O1 C37 1.457(2) . ?
O1 C34 1.458(2) . ?
N1 C20 1.332(2) . ?
N1 C22 1.446(2) . ?
N2 C17 1.326(2) . ?
N2 C5 1.443(2) . ?
C17 C19 1.409(3) . ?
C17 C18 1.516(2) . ?
C20 C19 1.411(2) . ?
C20 C21 1.519(2) . ?
C19 H19 0.91(2) . ?
C5 C6 1.410(3) . ?
C5 C13 1.407(3) . ?
C22 C30 1.413(3) . ?
C22 C23 1.405(3) . ?
C30 C31 1.522(3) . ?
C30 C29 1.393(3) . ?
C6 C10 1.397(3) . ?
C6 C7 1.518(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.547(3) . ?
C13 C14 1.522(3) . ?
C13 C12 1.398(3) . ?
C23 C24 1.515(3) . ?
C23 C27 1.403(3) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C31 H31 0.9800 . ?
C31 C32 1.534(3) . ?
C31 C33 1.511(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.377(3) . ?
C29 H29 0.9300 . ?
C29 C28 1.382(3) . ?
C14 H14 0.9800 . ?
C14 C15 1.533(3) . ?
C14 C16 1.523(3) . ?
C7 H7 0.9800 . ?
C7 C9 1.534(3) . ?
C7 C8 1.536(3) . ?
C24 H24 0.9800 . ?
C24 C26 1.532(3) . ?
C24 C25 1.534(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.373(3) . ?
C12 H12 0.9300 . ?
C12 C11 1.382(3) . ?
C11 H11 0.9300 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C36 1.506(3) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.521(3) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C35 1.517(4) . ?
C28 H28 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.509(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.538(4) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Se1 Mg1 103.61(7) . . ?
O1 Mg1 Se1 108.68(4) . . ?
O1 Mg1 N1 106.36(6) . . ?
O1 Mg1 N2 102.17(6) . . ?
N1 Mg1 Se1 117.33(5) . . ?
N2 Mg1 Se1 125.92(5) . . ?
N2 Mg1 N1 93.97(6) . . ?
C37 O1 Mg1 124.06(12) . . ?
C37 O1 C34 107.85(15) . . ?
C34 O1 Mg1 127.69(12) . . ?
C20 N1 Mg1 117.39(11) . . ?
C20 N1 C22 118.15(14) . . ?
C22 N1 Mg1 123.93(11) . . ?
C17 N2 Mg1 118.49(12) . . ?
C17 N2 C5 119.40(14) . . ?
C5 N2 Mg1 122.02(11) . . ?
N2 C17 C19 123.78(16) . . ?
N2 C17 C18 120.44(16) . . ?
C19 C17 C18 115.79(16) . . ?
N1 C20 C19 124.35(16) . . ?
N1 C20 C21 120.54(16) . . ?
C19 C20 C21 115.11(16) . . ?
C17 C19 C20 129.91(16) . . ?
C17 C19 H19 116.1(12) . . ?
C20 C19 H19 113.3(12) . . ?
C6 C5 N2 121.11(16) . . ?
C13 C5 N2 118.19(16) . . ?
C13 C5 C6 120.60(16) . . ?
C30 C22 N1 118.63(15) . . ?
C23 C22 N1 120.84(16) . . ?
C23 C22 C30 120.50(16) . . ?
C22 C30 C31 121.29(16) . . ?
C29 C30 C22 118.39(17) . . ?
C29 C30 C31 120.32(17) . . ?
C5 C6 C7 122.16(16) . . ?
C10 C6 C5 118.48(18) . . ?
C10 C6 C7 119.34(17) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Se1 C1 H1A 109.2 . . ?
Se1 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
C2 C1 Se1 111.84(15) . . ?
C2 C1 H1A 109.2 . . ?
C2 C1 H1B 109.2 . . ?
C5 C13 C14 121.64(16) . . ?
C12 C13 C5 118.51(18) . . ?
C12 C13 C14 119.84(18) . . ?
C22 C23 C24 122.58(16) . . ?
C27 C23 C22 118.53(18) . . ?
C27 C23 C24 118.86(17) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C30 C31 H31 107.2 . . ?
C30 C31 C32 113.22(17) . . ?
C32 C31 H31 107.2 . . ?
C33 C31 C30 112.38(17) . . ?
C33 C31 H31 107.2 . . ?
C33 C31 C32 109.20(18) . . ?
C6 C10 H10 119.3 . . ?
C11 C10 C6 121.31(19) . . ?
C11 C10 H10 119.3 . . ?
C30 C29 H29 119.4 . . ?
C28 C29 C30 121.24(19) . . ?
C28 C29 H29 119.4 . . ?
C13 C14 H14 107.6 . . ?
C13 C14 C15 110.69(18) . . ?
C13 C14 C16 112.68(19) . . ?
C15 C14 H14 107.6 . . ?
C16 C14 H14 107.6 . . ?
C16 C14 C15 110.3(2) . . ?
C6 C7 H7 107.8 . . ?
C6 C7 C9 110.35(17) . . ?
C6 C7 C8 112.27(16) . . ?
C9 C7 H7 107.8 . . ?
C9 C7 C8 110.53(17) . . ?
C8 C7 H7 107.8 . . ?
C23 C24 H24 108.1 . . ?
C23 C24 C26 109.71(18) . . ?
C23 C24 C25 112.41(19) . . ?
C26 C24 H24 108.1 . . ?
C26 C24 C25 110.4(2) . . ?
C25 C24 H24 108.1 . . ?
C23 C27 H27 119.5 . . ?
C28 C27 C23 121.02(18) . . ?
C28 C27 H27 119.5 . . ?
C13 C12 H12 119.4 . . ?
C11 C12 C13 121.2(2) . . ?
C11 C12 H12 119.4 . . ?
C10 C11 C12 119.88(18) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
O1 C37 H37A 110.9 . . ?
O1 C37 H37B 110.9 . . ?
O1 C37 C36 104.40(17) . . ?
H37A C37 H37B 108.9 . . ?
C36 C37 H37A 110.9 . . ?
C36 C37 H37B 110.9 . . ?
O1 C34 H34A 110.5 . . ?
O1 C34 H34B 110.5 . . ?
O1 C34 C35 106.24(18) . . ?
H34A C34 H34B 108.7 . . ?
C35 C34 H34A 110.5 . . ?
C35 C34 H34B 110.5 . . ?
C37 C36 H36A 111.3 . . ?
C37 C36 H36B 111.3 . . ?
C37 C36 C35 102.40(19) . . ?
H36A C36 H36B 109.2 . . ?
C35 C36 H36A 111.3 . . ?
C35 C36 H36B 111.3 . . ?
C29 C28 H28 119.9 . . ?
C27 C28 C29 120.14(18) . . ?
C27 C28 H28 119.9 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C1 C2 H2A 108.5 . . ?
C1 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
C3 C2 C1 115.3(2) . . ?
C3 C2 H2A 108.5 . . ?
C3 C2 H2B 108.5 . . ?
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 . . ?
C2 C3 H3A 109.3 . . ?
C2 C3 H3B 109.3 . . ?
C2 C3 C4 111.8(2) . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
C34 C35 H35A 110.7 . . ?
C34 C35 H35B 110.7 . . ?
C36 C35 C34 105.24(18) . . ?
C36 C35 H35A 110.7 . . ?
C36 C35 H35B 110.7 . . ?
H35A C35 H35B 108.8 . . ?
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 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?

_shelx_SHELXL_version_number     2017/1

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_p21c
_database_code_depnum_ccdc_archive 'CCDC 1874069'
_audit_update_record             
;
2018-12-17 deposited with the CCDC.
2019-02-05 downloaded from the CCDC.
;
_audit_creation_date             2018-12-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C37 H55.92 Mg N2 O Se2'
_chemical_formula_sum            'C37 H55.92 Mg N2 O Se2'
_chemical_formula_weight         726.98
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   23.0510(5)
_cell_length_b                   10.0565(2)
_cell_length_c                   16.8071(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.036(3)
_cell_angle_gamma                90
_cell_volume                     3704.65(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15752
_cell_measurement_temperature    150(10)
_cell_measurement_theta_max      71.2110
_cell_measurement_theta_min      4.8250
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.875
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34408
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.019
_diffrn_reflns_theta_min         4.838
_diffrn_ambient_temperature      150(10)
_diffrn_detector_area_resol_mean 8.0243
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6343
_reflns_number_total             7141
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.821
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         7141
_refine_ls_number_restraints     59
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0434
_refine_ls_restrained_S_all      1.086
_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)+(0.0581P)²+4.7491P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1160
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C35-C37A
 1.44 with sigma of 0.02
 C35-C37B
 1.44 with sigma of 0.02
 C35-C36A
 1.44 with sigma of 0.02
 C16-C17A
 1.44 with sigma of 0.04
 C16-C17B
 1.44 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C30 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C29: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Se1A) \\sim Ueq, Uanis(Se2A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.001
4. Others
 Sof(Se1A)=Sof(Se2A)=1-FVAR(1)
 Sof(H1A)=Sof(H1B)=Sof(H2A)=Sof(H2B)=Sof(Se1)=Sof(Se2)=FVAR(1)
 Fixed Sof: H16(0.4) C17A(0.6) H17A(0.6) H17B(0.6) H17C(0.6) C17B(0.4)
 H17D(0.4) H17E(0.4) H17F(0.4) H27(0.5) C28A(0.5) H28A(0.5) H28B(0.5) H28C(0.5)
 C28B(0.5) H28D(0.5) H28E(0.5) H28F(0.5) H35(0.5) C36A(0.5) H36A(0.5) H36B(0.5)
 H36C(0.5) C37A(0.5) H37A(0.5) H37B(0.5) H37C(0.5) C36B(0.5) H36D(0.5)
 H36E(0.5) H36F(0.5) C37B(0.5) H37D(0.5) H37E(0.5) H37F(0.5)
5.a Ternary CH refined with riding coordinates:
 C16(H16), C20(H20), C27(H27), C35(H35)
5.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B),
 C8(H8A,H8B)
5.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C14(H14), C23(H23), C30(H30), C31(H31), C32(H32)
5.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C15(H15A,H15B,H15C), C17A(H17A,H17B,H17C), C17B(H17D,H17E,
 H17F), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C25(H25A,
 H25B,H25C), C26(H26A,H26B,H26C), C28A(H28A,H28B,H28C), C28B(H28D,H28E,H28F),
 C36A(H36A,H36B,H36C), C37A(H37A,H37B,H37C), C36B(H36D,H36E,H36F), C37B(H37D,
 H37E,H37F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
C1 C 0.67037(15) 0.5656(3) 0.4348(2) 0.0447(7) Uani 1 1 d . . . . .
H1A H 0.661810 0.478136 0.409523 0.054 Uiso 0.880(6) 1 calc R . P A 1
H1B H 0.688194 0.554294 0.494760 0.054 Uiso 0.880(6) 1 calc R . P A 1
C2 C 0.61217(17) 0.6437(4) 0.4166(3) 0.0534(9) Uani 1 1 d . . . . .
H2A H 0.593449 0.650735 0.356515 0.064 Uiso 0.880(6) 1 calc R . P A 1
H2B H 0.621301 0.732888 0.438942 0.064 Uiso 0.880(6) 1 calc R . P A 1
C3 C 0.56804(17) 0.5785(5) 0.4546(3) 0.0614(10) Uani 1 1 d . . . . .
H3A H 0.585625 0.578239 0.515058 0.074 Uiso 1 1 calc R . . . .
H3B H 0.561942 0.486752 0.436075 0.074 Uiso 1 1 calc R . . . .
C4 C 0.5065(2) 0.6487(6) 0.4311(4) 0.0879(17) Uani 1 1 d . . . . .
H4A H 0.487821 0.644776 0.371559 0.132 Uiso 1 1 calc GR . . . .
H4B H 0.512322 0.739904 0.448592 0.132 Uiso 1 1 calc GR . . . .
H4C H 0.480639 0.605616 0.458306 0.132 Uiso 1 1 calc GR . . . .
C5 C 0.79130(19) 0.7411(3) 0.2281(2) 0.0497(9) Uani 1 1 d . . . . .
H5A H 0.823997 0.757529 0.279643 0.060 Uiso 1 1 calc R . . . .
H5B H 0.753971 0.779728 0.232958 0.060 Uiso 1 1 calc R . . . .
C6 C 0.8068(3) 0.8000(4) 0.1537(3) 0.0746(14) Uani 1 1 d . . . . .
H6A H 0.772801 0.851785 0.119034 0.090 Uiso 1 1 calc R . . . .
H6B H 0.842312 0.857077 0.172487 0.090 Uiso 1 1 calc R . . . .
C7 C 0.8196(2) 0.6824(4) 0.1052(3) 0.0601(10) Uani 1 1 d . . . . .
H7A H 0.807613 0.700832 0.045689 0.072 Uiso 1 1 calc R . . . .
H7B H 0.862344 0.657843 0.124621 0.072 Uiso 1 1 calc R . . . .
C8 C 0.77995(16) 0.5751(3) 0.12496(19) 0.0398(7) Uani 1 1 d . . . . .
H8A H 0.738156 0.582692 0.088774 0.048 Uiso 1 1 calc R . . . .
H8B H 0.795236 0.487398 0.118097 0.048 Uiso 1 1 calc R . . . .
C9 C 0.64713(11) 0.3476(3) 0.23844(17) 0.0262(5) Uani 1 1 d . . . . .
C10 C 0.60782(14) 0.4530(3) 0.2032(2) 0.0443(8) Uani 1 1 d . . . . .
C11 C 0.55162(15) 0.4599(4) 0.2189(3) 0.0619(11) Uani 1 1 d . . . . .
H11 H 0.524859 0.528775 0.195454 0.074 Uiso 1 1 calc R . . . .
C12 C 0.53514(16) 0.3681(4) 0.2679(3) 0.0626(12) Uani 1 1 d . . . . .
H12 H 0.497502 0.374441 0.277124 0.075 Uiso 1 1 calc R . . . .
C13 C 0.63089(13) 0.2544(3) 0.28984(18) 0.0331(6) Uani 1 1 d . . . . .
C14 C 0.57399(15) 0.2676(4) 0.3029(2) 0.0489(9) Uani 1 1 d . . . . .
H14 H 0.562528 0.205915 0.336429 0.059 Uiso 1 1 calc R . . . .
C15 C 0.6074(3) 0.6954(4) 0.1624(3) 0.0893(18) Uani 1 1 d . . . . .
H15A H 0.563847 0.704400 0.144922 0.134 Uiso 1 1 calc GR . . . .
H15B H 0.624178 0.755342 0.130780 0.134 Uiso 1 1 calc GR . . . .
H15C H 0.623727 0.716182 0.220871 0.134 Uiso 1 1 calc GR . . . .
C16 C 0.62408(18) 0.5544(4) 0.1477(3) 0.0653(12) Uani 1 1 d D . . . .
H16 H 0.667278 0.547883 0.151552 0.078 Uiso 0.4 1 calc R . P B 2
C17A C 0.6089(4) 0.5214(9) 0.0665(6) 0.062(2) Uani 0.6 1 d D . P C 1
H17A H 0.629777 0.441159 0.060495 0.092 Uiso 0.6 1 calc GR . P C 1
H17B H 0.620476 0.591828 0.035917 0.092 Uiso 0.6 1 calc GR . P C 1
H17C H 0.565656 0.507440 0.044879 0.092 Uiso 0.6 1 calc GR . P C 1
C17B C 0.5765(6) 0.5207(13) 0.0440(8) 0.061(3) Uani 0.4 1 d D . P C 2
H17D H 0.583572 0.431462 0.028863 0.092 Uiso 0.4 1 calc GR . P C 2
H17E H 0.585794 0.582056 0.005883 0.092 Uiso 0.4 1 calc GR . P C 2
H17F H 0.534498 0.530330 0.041260 0.092 Uiso 0.4 1 calc GR . P C 2
C18 C 0.6939(4) 0.1533(6) 0.4249(3) 0.108(2) Uani 1 1 d . . . . .
H18A H 0.719744 0.229946 0.440680 0.162 Uiso 1 1 calc GR . . . .
H18B H 0.716438 0.075075 0.448989 0.162 Uiso 1 1 calc GR . . . .
H18C H 0.659399 0.162854 0.444977 0.162 Uiso 1 1 calc GR . . . .
C19 C 0.6405(2) 0.0037(4) 0.3077(4) 0.0730(13) Uani 1 1 d . . . . .
H19A H 0.607270 -0.003185 0.330561 0.109 Uiso 1 1 calc GR . . . .
H19B H 0.669419 -0.066023 0.330164 0.109 Uiso 1 1 calc GR . . . .
H19C H 0.625266 -0.004513 0.247932 0.109 Uiso 1 1 calc GR . . . .
C20 C 0.67222(16) 0.1407(3) 0.3312(2) 0.0443(7) Uani 1 1 d . . . . .
H20 H 0.708077 0.142327 0.311621 0.053 Uiso 1 1 calc R . . . .
C21 C 0.65646(12) 0.1814(3) 0.1114(2) 0.0375(7) Uani 1 1 d . . . . .
H21A H 0.663115 0.160223 0.059204 0.056 Uiso 1 1 calc GR . . . .
H21B H 0.621286 0.237739 0.101217 0.056 Uiso 1 1 calc GR . . . .
H21C H 0.649869 0.100960 0.138103 0.056 Uiso 1 1 calc GR . . . .
C22 C 0.71168(10) 0.2527(2) 0.16746(15) 0.0220(5) Uani 1 1 d . . . . .
C23 C 0.76732(11) 0.2180(2) 0.15499(15) 0.0215(5) Uani 1 1 d . . . . .
H23 H 0.763938 0.177850 0.103918 0.026 Uiso 1 1 calc R . . . .
C24 C 0.82726(11) 0.2351(2) 0.20823(15) 0.0232(5) Uani 1 1 d . . . . .
C25 C 0.87591(12) 0.1566(3) 0.1860(2) 0.0403(7) Uani 1 1 d . . . . .
H25A H 0.889690 0.085236 0.225235 0.060 Uiso 1 1 calc GR . . . .
H25B H 0.909624 0.213894 0.187894 0.060 Uiso 1 1 calc GR . . . .
H25C H 0.859335 0.120729 0.130601 0.060 Uiso 1 1 calc GR . . . .
C26 C 0.97990(17) 0.4744(4) 0.2085(3) 0.0694(13) Uani 1 1 d . . . . .
H26A H 0.974108 0.547621 0.170107 0.104 Uiso 1 1 calc GR . . . .
H26B H 0.969063 0.392971 0.177665 0.104 Uiso 1 1 calc GR . . . .
H26C H 1.021899 0.470753 0.242366 0.104 Uiso 1 1 calc GR . . . .
C27 C 0.93975(16) 0.4934(4) 0.2643(3) 0.0668(13) Uani 1 1 d . . . . .
H27 H 0.897758 0.481904 0.227646 0.080 Uiso 0.5 1 calc R . P D 2
C28A C 0.9547(6) 0.6247(11) 0.3258(6) 0.045(2) Uani 0.5 1 d . . P E 1
H28A H 0.996011 0.619959 0.362150 0.067 Uiso 0.5 1 calc GR . P E 1
H28B H 0.927358 0.626702 0.358846 0.067 Uiso 0.5 1 calc GR . P E 1
H28C H 0.949436 0.703841 0.292453 0.067 Uiso 0.5 1 calc GR . P E 1
C28B C 0.9458(5) 0.6385(12) 0.2868(7) 0.051(3) Uani 0.5 1 d . . P E 2
H28D H 0.986014 0.655603 0.324059 0.076 Uiso 0.5 1 calc GR . P E 2
H28E H 0.916121 0.661942 0.313818 0.076 Uiso 0.5 1 calc GR . P E 2
H28F H 0.939099 0.690720 0.236940 0.076 Uiso 0.5 1 calc GR . P E 2
C29 C 0.94966(14) 0.3856(4) 0.3297(3) 0.0564(10) Uani 1 1 d . U . . .
C30 C 1.00768(17) 0.3703(5) 0.3903(4) 0.0852(15) Uani 1 1 d . U . . .
H30 H 1.039405 0.425582 0.387787 0.102 Uiso 1 1 calc R . . . .
C31 C 1.01855(19) 0.2775(7) 0.4519(3) 0.0920(17) Uani 1 1 d . U . . .
H31 H 1.057400 0.268493 0.489941 0.110 Uiso 1 1 calc R . . . .
C32 C 0.97142(16) 0.1962(6) 0.4577(2) 0.0703(13) Uani 1 1 d . U . . .
H32 H 0.978715 0.133939 0.500546 0.084 Uiso 1 1 calc R . . . .
C33 C 0.91277(14) 0.2069(4) 0.39958(17) 0.0469(8) Uani 1 1 d . U . . .
C34 C 0.90273(12) 0.3000(3) 0.33504(18) 0.0358(7) Uani 1 1 d . U . . .
C35 C 0.86227(14) 0.1177(5) 0.4090(2) 0.0630(12) Uani 1 1 d D U . . .
H35 H 0.824243 0.167059 0.384595 0.076 Uiso 0.5 1 calc R . P F 1
C36A C 0.8747(4) 0.1218(8) 0.5070(4) 0.0424(16) Uani 0.5 1 d D . P G 1
H36A H 0.909491 0.067654 0.534110 0.064 Uiso 0.5 1 calc GR . P G 1
H36B H 0.839612 0.088372 0.519985 0.064 Uiso 0.5 1 calc GR . P G 1
H36C H 0.882392 0.211772 0.526497 0.064 Uiso 0.5 1 calc GR . P G 1
C37A C 0.8563(3) 0.0096(8) 0.3681(4) 0.0424(14) Uani 0.5 1 d D . P G 1
H37A H 0.845267 0.028938 0.309337 0.064 Uiso 0.5 1 calc GR . P G 1
H37B H 0.824866 -0.043307 0.378928 0.064 Uiso 0.5 1 calc GR . P G 1
H37C H 0.894086 -0.038484 0.385017 0.064 Uiso 0.5 1 calc GR . P G 1
C36B C 0.8380(4) 0.1180(8) 0.4786(6) 0.0516(18) Uani 0.5 1 d . . P G 2
H36D H 0.870271 0.099763 0.529417 0.077 Uiso 0.5 1 calc GR . P G 2
H36E H 0.807110 0.050818 0.470071 0.077 Uiso 0.5 1 calc GR . P G 2
H36F H 0.820643 0.203465 0.482628 0.077 Uiso 0.5 1 calc GR . P G 2
C37B C 0.8788(3) -0.0497(7) 0.4041(5) 0.0432(15) Uani 0.5 1 d D . P G 2
H37D H 0.894196 -0.064734 0.357952 0.065 Uiso 0.5 1 calc GR . P G 2
H37E H 0.842409 -0.101093 0.396506 0.065 Uiso 0.5 1 calc GR . P G 2
H37F H 0.909012 -0.075872 0.455251 0.065 Uiso 0.5 1 calc GR . P G 2
Mg1 Mg 0.78072(4) 0.44775(8) 0.29247(5) 0.02159(18) Uani 1 1 d . . . . .
N1 N 0.70592(9) 0.3381(2) 0.22555(13) 0.0209(4) Uani 1 1 d . . . . .
N2 N 0.84215(9) 0.3122(2) 0.27607(12) 0.0223(4) Uani 1 1 d . . . . .
O1 O 0.78369(9) 0.59842(18) 0.21145(12) 0.0326(4) Uani 1 1 d . . . . .
Se1 Se 0.81628(6) 0.52946(7) 0.44123(4) 0.03017(19) Uani 0.880(6) 1 d . . P A 1
Se2 Se 0.72845(4) 0.66005(8) 0.38947(6) 0.0393(2) Uani 0.880(6) 1 d . . P A 1
Se1A Se 0.7924(8) 0.5268(7) 0.4383(4) 0.0484(19) Uani 0.120(6) 1 d . U P A 2
Se2A Se 0.7129(7) 0.6727(10) 0.3980(7) 0.080(3) Uani 0.120(6) 1 d . 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
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.502(5) . ?
C1 Se2 1.977(3) . ?
C1 Se2A 1.696(15) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.509(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.523(6) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.523(5) . ?
C5 O1 1.462(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.516(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.515(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 O1 1.448(3) . ?
C9 C10 1.402(4) . ?
C9 C13 1.401(4) . ?
C9 N1 1.440(3) . ?
C10 C11 1.402(4) . ?
C10 C16 1.505(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.366(6) . ?
C12 H12 0.9300 . ?
C12 C14 1.358(6) . ?
C13 C14 1.402(4) . ?
C13 C20 1.513(5) . ?
C14 H14 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 C16 1.509(6) . ?
C16 H16 0.9800 . ?
C16 C17A 1.342(10) . ?
C16 C17B 1.782(14) . ?
C17A H17A 0.9600 . ?
C17A H17B 0.9600 . ?
C17A H17C 0.9600 . ?
C17B H17D 0.9600 . ?
C17B H17E 0.9600 . ?
C17B H17F 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 C20 1.503(6) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19 C20 1.552(5) . ?
C20 H20 0.9800 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 C22 1.510(3) . ?
C22 C23 1.406(3) . ?
C22 N1 1.338(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.405(3) . ?
C24 C25 1.510(3) . ?
C24 N2 1.333(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C26 C27 1.520(7) . ?
C27 H27 0.9800 . ?
C27 C28A 1.646(11) . ?
C27 C28B 1.503(12) . ?
C27 C29 1.510(7) . ?
C28A H28A 0.9600 . ?
C28A H28B 0.9600 . ?
C28A H28C 0.9600 . ?
C28B H28D 0.9600 . ?
C28B H28E 0.9600 . ?
C28B H28F 0.9600 . ?
C29 C30 1.417(5) . ?
C29 C34 1.407(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.358(8) . ?
C31 H31 0.9300 . ?
C31 C32 1.387(8) . ?
C32 H32 0.9300 . ?
C32 C33 1.405(4) . ?
C33 C34 1.397(5) . ?
C33 C35 1.516(6) . ?
C34 N2 1.446(3) . ?
C35 H35 0.9800 . ?
C35 C36A 1.583(6) . ?
C35 C37A 1.271(8) . ?
C35 C36B 1.444(8) . ?
C35 C37B 1.733(8) . ?
C36A H36A 0.9600 . ?
C36A H36B 0.9600 . ?
C36A H36C 0.9600 . ?
C37A H37A 0.9600 . ?
C37A H37B 0.9600 . ?
C37A H37C 0.9600 . ?
C36B H36D 0.9600 . ?
C36B H36E 0.9600 . ?
C36B H36F 0.9600 . ?
C37B H37D 0.9600 . ?
C37B H37E 0.9600 . ?
C37B H37F 0.9600 . ?
Mg1 N1 2.062(2) . ?
Mg1 N2 2.045(2) . ?
Mg1 O1 2.052(2) . ?
Mg1 Se1 2.5158(10) . ?
Mg1 Se2 3.1439(14) . ?
Mg1 Se1A 2.510(5) . ?
Se1 Se2 2.3432(10) . ?
Se1A Se2A 2.281(9) . ?

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
H1A C1 H1B 108.2 . . ?
C2 C1 H1A 109.7 . . ?
C2 C1 H1B 109.7 . . ?
C2 C1 Se2 109.8(3) . . ?
C2 C1 Se2A 100.0(5) . . ?
Se2 C1 H1A 109.7 . . ?
Se2 C1 H1B 109.7 . . ?
C1 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
C1 C2 C3 111.3(3) . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
C2 C3 H3A 109.1 . . ?
C2 C3 H3B 109.1 . . ?
C2 C3 C4 112.6(4) . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
H5A C5 H5B 108.8 . . ?
C6 C5 H5A 110.6 . . ?
C6 C5 H5B 110.6 . . ?
O1 C5 H5A 110.6 . . ?
O1 C5 H5B 110.6 . . ?
O1 C5 C6 105.6(3) . . ?
C5 C6 H6A 110.6 . . ?
C5 C6 H6B 110.6 . . ?
H6A C6 H6B 108.7 . . ?
C7 C6 C5 105.8(3) . . ?
C7 C6 H6A 110.6 . . ?
C7 C6 H6B 110.6 . . ?
C6 C7 H7A 111.4 . . ?
C6 C7 H7B 111.4 . . ?
H7A C7 H7B 109.2 . . ?
C8 C7 C6 102.0(3) . . ?
C8 C7 H7A 111.4 . . ?
C8 C7 H7B 111.4 . . ?
C7 C8 H8A 110.8 . . ?
C7 C8 H8B 110.8 . . ?
H8A C8 H8B 108.9 . . ?
O1 C8 C7 104.6(3) . . ?
O1 C8 H8A 110.8 . . ?
O1 C8 H8B 110.8 . . ?
C10 C9 N1 120.1(2) . . ?
C13 C9 C10 120.3(3) . . ?
C13 C9 N1 119.5(2) . . ?
C9 C10 C16 121.5(3) . . ?
C11 C10 C9 118.2(3) . . ?
C11 C10 C16 120.3(3) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 C10 121.7(3) . . ?
C12 C11 H11 119.1 . . ?
C11 C12 H12 120.2 . . ?
C14 C12 C11 119.7(3) . . ?
C14 C12 H12 120.2 . . ?
C9 C13 C14 118.3(3) . . ?
C9 C13 C20 122.6(2) . . ?
C14 C13 C20 119.1(3) . . ?
C12 C14 C13 121.7(3) . . ?
C12 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
C10 C16 C15 114.2(4) . . ?
C10 C16 H16 110.9 . . ?
C10 C16 C17B 106.3(5) . . ?
C15 C16 H16 110.9 . . ?
C15 C16 C17B 103.2(5) . . ?
C17A C16 C10 115.2(5) . . ?
C17A C16 C15 113.6(5) . . ?
C17B C16 H16 110.9 . . ?
C16 C17A H17A 109.5 . . ?
C16 C17A H17B 109.5 . . ?
C16 C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C16 C17B H17D 109.5 . . ?
C16 C17B H17E 109.5 . . ?
C16 C17B H17F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C18 H18A 109.5 . . ?
C20 C18 H18B 109.5 . . ?
C20 C18 H18C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
C13 C20 C19 112.0(3) . . ?
C13 C20 H20 108.0 . . ?
C18 C20 C13 112.1(4) . . ?
C18 C20 C19 108.6(4) . . ?
C18 C20 H20 108.0 . . ?
C19 C20 H20 108.0 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
C23 C22 C21 114.9(2) . . ?
N1 C22 C21 120.4(2) . . ?
N1 C22 C23 124.7(2) . . ?
C22 C23 H23 115.2 . . ?
C24 C23 C22 129.6(2) . . ?
C24 C23 H23 115.2 . . ?
C23 C24 C25 116.0(2) . . ?
N2 C24 C23 123.9(2) . . ?
N2 C24 C25 120.1(2) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
C26 C27 H27 105.6 . . ?
C26 C27 C28A 116.1(5) . . ?
C28B C27 C26 104.5(5) . . ?
C28B C27 H27 105.6 . . ?
C28B C27 C29 122.2(6) . . ?
C29 C27 C26 112.0(3) . . ?
C29 C27 H27 105.6 . . ?
C29 C27 C28A 99.4(5) . . ?
C27 C28A H28A 109.5 . . ?
C27 C28A H28B 109.5 . . ?
C27 C28A H28C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C27 C28B H28D 109.5 . . ?
C27 C28B H28E 109.5 . . ?
C27 C28B H28F 109.5 . . ?
H28D C28B H28E 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C30 C29 C27 119.9(4) . . ?
C34 C29 C27 122.7(3) . . ?
C34 C29 C30 117.4(4) . . ?
C29 C30 H30 118.9 . . ?
C31 C30 C29 122.2(5) . . ?
C31 C30 H30 118.9 . . ?
C30 C31 H31 120.2 . . ?
C30 C31 C32 119.7(4) . . ?
C32 C31 H31 120.2 . . ?
C31 C32 H32 119.6 . . ?
C31 C32 C33 120.8(5) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 C35 119.1(4) . . ?
C34 C33 C32 118.9(4) . . ?
C34 C33 C35 122.0(3) . . ?
C29 C34 N2 120.2(3) . . ?
C33 C34 C29 120.9(3) . . ?
C33 C34 N2 118.8(3) . . ?
C33 C35 H35 105.8 . . ?
C33 C35 C36A 101.3(4) . . ?
C33 C35 C37B 112.5(3) . . ?
C36A C35 H35 105.8 . . ?
C37A C35 C33 114.1(4) . . ?
C37A C35 H35 105.8 . . ?
C37A C35 C36A 122.7(5) . . ?
C36B C35 C33 125.9(5) . . ?
C36B C35 C37B 100.7(5) . . ?
C35 C36A H36A 109.5 . . ?
C35 C36A H36B 109.5 . . ?
C35 C36A H36C 109.5 . . ?
H36A C36A H36B 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C35 C37A H37A 109.5 . . ?
C35 C37A H37B 109.5 . . ?
C35 C37A H37C 109.5 . . ?
H37A C37A H37B 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
C35 C36B H36D 109.5 . . ?
C35 C36B H36E 109.5 . . ?
C35 C36B H36F 109.5 . . ?
H36D C36B H36E 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C35 C37B H37D 109.5 . . ?
C35 C37B H37E 109.5 . . ?
C35 C37B H37F 109.5 . . ?
H37D C37B H37E 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?
N1 Mg1 Se1 132.60(7) . . ?
N1 Mg1 Se2 104.82(6) . . ?
N1 Mg1 Se1A 121.4(4) . . ?
N2 Mg1 N1 93.85(8) . . ?
N2 Mg1 O1 103.65(9) . . ?
N2 Mg1 Se1 109.00(7) . . ?
N2 Mg1 Se2 156.24(7) . . ?
N2 Mg1 Se1A 118.2(3) . . ?
O1 Mg1 N1 103.10(9) . . ?
O1 Mg1 Se1 110.53(6) . . ?
O1 Mg1 Se2 86.54(6) . . ?
O1 Mg1 Se1A 113.47(19) . . ?
Se1 Mg1 Se2 47.32(3) . . ?
C9 N1 Mg1 123.34(16) . . ?
C22 N1 C9 117.6(2) . . ?
C22 N1 Mg1 119.09(16) . . ?
C24 N2 C34 118.4(2) . . ?
C24 N2 Mg1 119.83(16) . . ?
C34 N2 Mg1 121.75(16) . . ?
C5 O1 Mg1 128.60(18) . . ?
C8 O1 C5 108.5(2) . . ?
C8 O1 Mg1 122.86(17) . . ?
Se2 Se1 Mg1 80.55(5) . . ?
C1 Se2 Mg1 106.71(10) . . ?
C1 Se2 Se1 101.42(11) . . ?
Se1 Se2 Mg1 52.13(3) . . ?
Se2A Se1A Mg1 94.6(5) . . ?
C1 Se2A Se1A 89.2(6) . . ?

_shelx_SHELXL_version_number     2017/1

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_p21c_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1874071'
_audit_update_record             
;
2018-12-17 deposited with the CCDC.
2019-02-05 downloaded from the CCDC.
;

# SQUEEZE RESULTS (Version = 230318)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.000 383 34 ' '
2 0.500 0.500 0.500 383 34 ' '

_platon_squeeze_void_probe_radius 1.20

_platon_squeeze_details          
;
The Platon SQUEEZE procedure was applied to recover 68 electrons per
unit cell in one void (total volume 766 A3); that is 17 electrons
per formula unit. Lattice solvent benzene molecules (42 electrons/C6H6)
were present, and the electrons recovered by SQUEEZE have been assigned
as 0.5 benzene molecules per formula unit. These benzene molecules have
been included in the formula for the calculation of intensive
properties.
;

_audit_creation_date             2018-12-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C47 H58.67 Mg N4 S2'
_chemical_formula_sum            'C47 H58.67 Mg N4 S2'
_chemical_formula_weight         768.07
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.2566(2)
_cell_length_b                   17.0216(2)
_cell_length_c                   13.6278(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.9520(10)
_cell_angle_gamma                90
_cell_volume                     4740.95(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14320
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.7910
_cell_measurement_theta_min      5.0440
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.393
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.076
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1651
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            35040
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.423
_diffrn_reflns_theta_min         3.379
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.0243
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6872
_reflns_number_total             9328
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.885
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         9328
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0567
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0689P)²+3.8901P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1491
_refine_ls_wR_factor_ref         0.1575
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C2 \\sim C3 \\sim C4 \\sim C5A \\sim C5B \\sim C5C: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.01
3. Others
 Fixed Sof: H4A(0.33333) H4B(0.33333) C5A(0.33333) H5AA(0.33333) H5AB(0.33333)
 H5AC(0.33333) C5B(0.33333) H5BA(0.33333) H5BB(0.33333) H5BC(0.33333)
 C5C(0.33333) H5CA(0.33333) H5CB(0.33333) H5CC(0.33333)
4.a Ternary CH refined with riding coordinates:
 C26(H26), C45(H45), C21(H21), C38(H38), C14(H14)
4.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B)
4.c Aromatic/amide H refined with riding coordinates:
 C29(H29), C43(H43), C30(H30), C41(H41), C42(H42), C11(H11), C10(H10),
 C17(H17), C8(H8), C7(H7), C33(H33), C31(H31), C9(H9), C19(H19), C18(H18),
 C32(H32)
4.d Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C35(H35A,H35B,
 H35C), C25(H25A,H25B,H25C), C22(H22A,H22B,H22C), C16(H16A,H16B,H16C), C23(H23A,
 H23B,H23C), C15(H15A,H15B,H15C), C39(H39A,H39B,H39C), C5A(H5AA,H5AB,H5AC),
 C5B(H5BA,H5BB,H5BC), C5C(H5CA,H5CB,H5CC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
S1 S 0.33115(3) 0.42073(4) 0.42372(6) 0.0429(2) Uani 1 1 d . . . . .
S2 S 0.17888(4) 0.76867(4) 0.22330(5) 0.04003(19) Uani 1 1 d . . . . .
Mg1 Mg 0.24564(4) 0.52250(5) 0.36140(6) 0.02251(18) Uani 1 1 d . . . . .
N2 N 0.21878(10) 0.61568(12) 0.25474(15) 0.0258(4) Uani 1 1 d . . . . .
N4 N 0.15866(9) 0.55431(11) 0.40466(14) 0.0214(4) Uani 1 1 d . . . . .
N3 N 0.30185(9) 0.60929(12) 0.46749(15) 0.0254(4) Uani 1 1 d . . . . .
N1 N 0.21892(10) 0.41159(12) 0.28794(16) 0.0274(4) Uani 1 1 d . . . . .
C40 C 0.4296(2) 0.6045(3) 0.2981(3) 0.0761(12) Uani 1 1 d . . . . .
H40A H 0.476459 0.603736 0.323022 0.114 Uiso 1 1 calc GR . . . .
H40B H 0.417005 0.625543 0.230151 0.114 Uiso 1 1 calc GR . . . .
H40C H 0.412998 0.552022 0.297456 0.114 Uiso 1 1 calc GR . . . .
C46 C 0.3314(2) 0.5956(2) 0.7609(3) 0.0664(10) Uani 1 1 d . . . . .
H46A H 0.297644 0.576691 0.789338 0.100 Uiso 1 1 calc GR . . . .
H46B H 0.320823 0.647914 0.735160 0.100 Uiso 1 1 calc GR . . . .
H46C H 0.372384 0.596230 0.812817 0.100 Uiso 1 1 calc GR . . . .
C29 C 0.26474(16) 0.56015(17) 0.1267(2) 0.0426(7) Uani 1 1 d . . . . .
H29 H 0.300991 0.544705 0.178692 0.051 Uiso 1 1 calc R . . . .
C43 C 0.45333(16) 0.5667(2) 0.6747(3) 0.0568(9) Uani 1 1 d . . . . .
H43 H 0.465810 0.547675 0.741189 0.068 Uiso 1 1 calc R . . . .
C30 C 0.2612(2) 0.5416(2) 0.0256(3) 0.0566(9) Uani 1 1 d . . . . .
H30 H 0.295376 0.514574 0.010356 0.068 Uiso 1 1 calc R . . . .
C28 C 0.21456(14) 0.60145(15) 0.1502(2) 0.0315(6) Uani 1 1 d . . . . .
C47 C 0.35170(18) 0.4581(2) 0.7142(3) 0.0584(9) Uani 1 1 d . . . . .
H47A H 0.392475 0.457439 0.766632 0.088 Uiso 1 1 calc GR . . . .
H47B H 0.354747 0.424300 0.659254 0.088 Uiso 1 1 calc GR . . . .
H47C H 0.317348 0.439814 0.741770 0.088 Uiso 1 1 calc GR . . . .
C27 C 0.20156(12) 0.68322(14) 0.28596(18) 0.0252(5) Uani 1 1 d . . . . .
C35 C 0.30154(13) 0.74622(16) 0.5289(2) 0.0369(6) Uani 1 1 d . . . . .
H35A H 0.277123 0.758426 0.576691 0.055 Uiso 1 1 calc GR . . . .
H35B H 0.299579 0.789847 0.483563 0.055 Uiso 1 1 calc GR . . . .
H35C H 0.346304 0.736040 0.565283 0.055 Uiso 1 1 calc GR . . . .
C26 C 0.20358(11) 0.68535(14) 0.40155(17) 0.0228(5) Uani 1 1 d . . . . .
H26 H 0.189507 0.738063 0.415296 0.027 Uiso 1 1 calc R . . . .
C44 C 0.38701(13) 0.57096(17) 0.6228(2) 0.0402(7) Uani 1 1 d . . . . .
C41 C 0.48360(15) 0.6172(2) 0.5312(3) 0.0554(9) Uani 1 1 d . . . . .
H41 H 0.516075 0.631049 0.500538 0.066 Uiso 1 1 calc R . . . .
C25 C 0.09877(12) 0.66615(16) 0.45273(19) 0.0304(5) Uani 1 1 d . . . . .
H25A H 0.077293 0.703614 0.401864 0.046 Uiso 1 1 calc GR . . . .
H25B H 0.116105 0.692518 0.516751 0.046 Uiso 1 1 calc GR . . . .
H25C H 0.067886 0.626966 0.460030 0.046 Uiso 1 1 calc GR . . . .
C45 C 0.33660(14) 0.54191(19) 0.6742(2) 0.0441(7) Uani 1 1 d . . . . .
H45 H 0.293955 0.541379 0.623081 0.053 Uiso 1 1 calc R . . . .
C42 C 0.50087(16) 0.5903(2) 0.6292(3) 0.0657(11) Uani 1 1 d . . . . .
H42 H 0.544792 0.587855 0.665613 0.079 Uiso 1 1 calc R . . . .
C11 C 0.11440(13) 0.34143(16) 0.2395(2) 0.0359(6) Uani 1 1 d . . . . .
H11 H 0.115071 0.338134 0.307913 0.043 Uiso 1 1 calc R . . . .
C22 C 0.16674(16) 0.4868(3) 0.6523(2) 0.0591(10) Uani 1 1 d . . . . .
H22A H 0.131397 0.466720 0.676152 0.089 Uiso 1 1 calc GR . . . .
H22B H 0.157593 0.540244 0.630322 0.089 Uiso 1 1 calc GR . . . .
H22C H 0.206581 0.484901 0.706613 0.089 Uiso 1 1 calc GR . . . .
C10 C 0.06145(15) 0.31144(17) 0.1643(3) 0.0466(8) Uani 1 1 d . . . . .
H10 H 0.026517 0.288780 0.182700 0.056 Uiso 1 1 calc R . . . .
C21 C 0.17409(13) 0.43728(16) 0.5634(2) 0.0324(6) Uani 1 1 d . . . . .
H21 H 0.209715 0.460221 0.540004 0.039 Uiso 1 1 calc R . . . .
C36 C 0.37037(12) 0.60199(15) 0.5240(2) 0.0315(6) Uani 1 1 d . . . . .
C34 C 0.27288(11) 0.67501(14) 0.46860(18) 0.0247(5) Uani 1 1 d . . . . .
C17 C -0.00152(12) 0.45079(17) 0.3151(2) 0.0326(6) Uani 1 1 d . . . . .
H17 H -0.039706 0.452919 0.261680 0.039 Uiso 1 1 calc R . . . .
C16 C 0.02868(13) 0.52758(16) 0.13092(19) 0.0336(6) Uani 1 1 d . . . . .
H16A H 0.067867 0.499241 0.131765 0.050 Uiso 1 1 calc GR . . . .
H16B H 0.020686 0.566810 0.078323 0.050 Uiso 1 1 calc GR . . . .
H16C H -0.007603 0.491806 0.117738 0.050 Uiso 1 1 calc GR . . . .
C24 C 0.15321(11) 0.62785(14) 0.42095(16) 0.0222(5) Uani 1 1 d . . . . .
C13 C 0.04759(11) 0.50635(15) 0.31949(19) 0.0268(5) Uani 1 1 d . . . . .
C8 C 0.11265(17) 0.3490(2) 0.0367(2) 0.0509(8) Uani 1 1 d . . . . .
H8 H 0.112422 0.350935 -0.031627 0.061 Uiso 1 1 calc R . . . .
C12 C 0.10467(11) 0.50158(14) 0.40114(18) 0.0235(5) Uani 1 1 d . . . . .
C7 C 0.16507(15) 0.37985(18) 0.1104(2) 0.0418(7) Uani 1 1 d . . . . .
H7 H 0.199616 0.403071 0.091622 0.050 Uiso 1 1 calc R . . . .
C38 C 0.40157(15) 0.6558(2) 0.3676(3) 0.0516(8) Uani 1 1 d . . . . .
H38 H 0.353848 0.656565 0.340262 0.062 Uiso 1 1 calc R . . . .
C33 C 0.16004(15) 0.62192(17) 0.0707(2) 0.0385(7) Uani 1 1 d . . . . .
H33 H 0.125514 0.648799 0.085027 0.046 Uiso 1 1 calc R . . . .
C6 C 0.16606(12) 0.37617(14) 0.2120(2) 0.0301(5) Uani 1 1 d . . . . .
C31 C 0.2069(2) 0.5634(2) -0.0522(3) 0.0587(10) Uani 1 1 d . . . . .
H31 H 0.204532 0.551381 -0.119668 0.070 Uiso 1 1 calc R . . . .
C37 C 0.41803(13) 0.62425(17) 0.4761(2) 0.0407(7) Uani 1 1 d . . . . .
C9 C 0.06056(16) 0.31517(18) 0.0635(3) 0.0495(8) Uani 1 1 d . . . . .
H9 H 0.025184 0.295123 0.013495 0.059 Uiso 1 1 calc R . . . .
C19 C 0.06155(13) 0.38932(17) 0.4673(2) 0.0358(6) Uani 1 1 d . . . . .
H19 H 0.065549 0.350548 0.516741 0.043 Uiso 1 1 calc R . . . .
C23 C 0.19336(18) 0.3528(2) 0.5950(3) 0.0686(12) Uani 1 1 d . . . . .
H23A H 0.234924 0.352301 0.645655 0.103 Uiso 1 1 calc GR . . . .
H23B H 0.196432 0.323232 0.536514 0.103 Uiso 1 1 calc GR . . . .
H23C H 0.160840 0.329542 0.622851 0.103 Uiso 1 1 calc GR . . . .
C14 C 0.03676(12) 0.56724(15) 0.23441(18) 0.0286(5) Uani 1 1 d . . . . .
H14 H 0.075254 0.601501 0.248167 0.034 Uiso 1 1 calc R . . . .
C18 C 0.00528(13) 0.39305(17) 0.3878(2) 0.0374(6) Uani 1 1 d . . . . .
H18 H -0.028004 0.356635 0.383293 0.045 Uiso 1 1 calc R . . . .
C32 C 0.15684(19) 0.6027(2) -0.0288(2) 0.0514(9) Uani 1 1 d . . . . .
H32 H 0.120083 0.616768 -0.080752 0.062 Uiso 1 1 calc R . . . .
C15 C -0.02356(14) 0.61819(18) 0.2315(2) 0.0386(6) Uani 1 1 d . . . . .
H15A H -0.023955 0.663170 0.188835 0.058 Uiso 1 1 calc GR . . . .
H15B H -0.021760 0.635272 0.299357 0.058 Uiso 1 1 calc GR . . . .
H15C H -0.062594 0.587910 0.204500 0.058 Uiso 1 1 calc GR . . . .
C20 C 0.11250(12) 0.44225(15) 0.47529(19) 0.0282(5) Uani 1 1 d . . . . .
C39 C 0.4269(2) 0.7402(3) 0.3667(4) 0.0865(14) Uani 1 1 d . . . . .
H39A H 0.473688 0.740568 0.392389 0.130 Uiso 1 1 calc GR . . . .
H39B H 0.408310 0.772787 0.409082 0.130 Uiso 1 1 calc GR . . . .
H39C H 0.414412 0.760037 0.298139 0.130 Uiso 1 1 calc GR . . . .
C1 C 0.26976(13) 0.37069(16) 0.3358(2) 0.0357(6) Uani 1 1 d . . . . .
C2 C 0.27767(16) 0.28297(19) 0.3220(3) 0.0600(10) Uani 1 1 d . U . . .
H2A H 0.277284 0.256243 0.384737 0.072 Uiso 1 1 calc R . . . .
H2B H 0.240600 0.264045 0.268518 0.072 Uiso 1 1 calc R . . . .
C3 C 0.3387(2) 0.2626(3) 0.2956(5) 0.0989(17) Uani 1 1 d . U . . .
H3A H 0.342919 0.205897 0.293219 0.119 Uiso 1 1 calc R . . . .
H3B H 0.376096 0.282755 0.347495 0.119 Uiso 1 1 calc R . . . .
C4 C 0.3374(3) 0.2990(4) 0.1885(6) 0.1140(19) Uani 1 1 d . U . . .
H4A H 0.336792 0.355953 0.187568 0.137 Uiso 0.3333 1 calc R . P A 3
H4B H 0.303017 0.277831 0.132379 0.137 Uiso 0.3333 1 calc R . P A 3
C5A C 0.3902(14) 0.2688(16) 0.142(2) 0.109(4) Uani 0.3333 1 d . U P B 1
H5AA H 0.432100 0.287657 0.181242 0.163 Uiso 0.3333 1 calc GR . P B 1
H5AB H 0.381578 0.287345 0.073028 0.163 Uiso 0.3333 1 calc GR . P B 1
H5AC H 0.390108 0.212422 0.142350 0.163 Uiso 0.3333 1 calc GR . P B 1
C5B C 0.3886(15) 0.2948(16) 0.115(2) 0.123(4) Uani 0.3333 1 d . U P B 2
H5BA H 0.375462 0.332589 0.060559 0.185 Uiso 0.3333 1 calc GR . P B 2
H5BB H 0.387472 0.243114 0.086178 0.185 Uiso 0.3333 1 calc GR . P B 2
H5BC H 0.432259 0.306458 0.154994 0.185 Uiso 0.3333 1 calc GR . P B 2
C5C C 0.4125(10) 0.2599(15) 0.1975(18) 0.115(4) Uani 0.3333 1 d . U P B 3
H5CA H 0.443342 0.301490 0.199410 0.173 Uiso 0.3333 1 calc GR . P B 3
H5CB H 0.410172 0.226991 0.139367 0.173 Uiso 0.3333 1 calc GR . P B 3
H5CC H 0.426392 0.229192 0.258720 0.173 Uiso 0.3333 1 calc GR . P B 3


_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
S1 Mg1 2.4856(10) . ?
S1 C1 1.734(3) . ?
S2 C27 1.689(2) . ?
Mg1 N2 2.121(2) . ?
Mg1 N4 2.158(2) . ?
Mg1 N3 2.180(2) . ?
Mg1 N1 2.139(2) . ?
Mg1 C1 2.676(3) . ?
N2 C28 1.424(3) . ?
N2 C27 1.312(3) . ?
N4 C24 1.282(3) . ?
N4 C12 1.447(3) . ?
N3 C36 1.454(3) . ?
N3 C34 1.279(3) . ?
N1 C6 1.434(3) . ?
N1 C1 1.300(3) . ?
C40 C38 1.524(5) . ?
C46 C45 1.522(5) . ?
C29 C30 1.395(4) . ?
C29 C28 1.386(4) . ?
C43 C44 1.394(4) . ?
C43 C42 1.382(5) . ?
C30 C31 1.386(5) . ?
C28 C33 1.396(4) . ?
C47 C45 1.530(5) . ?
C27 C26 1.564(3) . ?
C35 C34 1.497(3) . ?
C26 C34 1.515(3) . ?
C26 C24 1.527(3) . ?
C44 C45 1.516(4) . ?
C44 C36 1.398(4) . ?
C41 C42 1.364(5) . ?
C41 C37 1.395(4) . ?
C25 C24 1.493(3) . ?
C11 C10 1.394(4) . ?
C11 C6 1.386(4) . ?
C22 C21 1.519(4) . ?
C10 C9 1.370(5) . ?
C21 C23 1.525(4) . ?
C21 C20 1.516(3) . ?
C36 C37 1.400(4) . ?
C17 C13 1.398(3) . ?
C17 C18 1.375(4) . ?
C16 C14 1.530(3) . ?
C13 C12 1.405(3) . ?
C13 C14 1.525(3) . ?
C8 C7 1.383(4) . ?
C8 C9 1.383(5) . ?
C12 C20 1.406(3) . ?
C7 C6 1.380(4) . ?
C38 C37 1.520(5) . ?
C38 C39 1.536(5) . ?
C33 C32 1.378(4) . ?
C31 C32 1.367(5) . ?
C19 C18 1.377(4) . ?
C19 C20 1.390(4) . ?
C14 C15 1.540(4) . ?
C1 C2 1.520(4) . ?
C2 C3 1.480(6) . ?
C3 C4 1.580(8) . ?
C4 C5A 1.52(3) . ?
C4 C5B 1.67(3) . ?
C4 C5C 1.70(2) . ?

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
C1 S1 Mg1 76.43(9) . . ?
S1 Mg1 C1 39.03(6) . . ?
N2 Mg1 S1 142.11(7) . . ?
N2 Mg1 N4 84.85(8) . . ?
N2 Mg1 N3 86.73(8) . . ?
N2 Mg1 N1 110.63(9) . . ?
N2 Mg1 C1 131.14(9) . . ?
N4 Mg1 S1 133.03(6) . . ?
N4 Mg1 N3 90.19(8) . . ?
N4 Mg1 C1 119.15(8) . . ?
N3 Mg1 S1 91.70(6) . . ?
N3 Mg1 C1 130.64(9) . . ?
N1 Mg1 S1 67.66(6) . . ?
N1 Mg1 N4 102.24(8) . . ?
N1 Mg1 N3 159.26(9) . . ?
N1 Mg1 C1 28.65(8) . . ?
C28 N2 Mg1 119.33(16) . . ?
C27 N2 Mg1 118.65(16) . . ?
C27 N2 C28 121.8(2) . . ?
C24 N4 Mg1 114.65(16) . . ?
C24 N4 C12 120.18(19) . . ?
C12 N4 Mg1 124.50(15) . . ?
C36 N3 Mg1 125.47(16) . . ?
C34 N3 Mg1 115.00(16) . . ?
C34 N3 C36 118.9(2) . . ?
C6 N1 Mg1 139.74(16) . . ?
C1 N1 Mg1 99.25(17) . . ?
C1 N1 C6 121.0(2) . . ?
C28 C29 C30 120.4(3) . . ?
C42 C43 C44 121.3(3) . . ?
C31 C30 C29 120.1(3) . . ?
C29 C28 N2 118.5(3) . . ?
C29 C28 C33 118.4(3) . . ?
C33 C28 N2 123.0(2) . . ?
N2 C27 S2 131.07(19) . . ?
N2 C27 C26 114.5(2) . . ?
C26 C27 S2 114.47(17) . . ?
C34 C26 C27 110.96(19) . . ?
C34 C26 C24 115.66(19) . . ?
C24 C26 C27 109.45(19) . . ?
C43 C44 C45 119.5(3) . . ?
C43 C44 C36 117.4(3) . . ?
C36 C44 C45 123.0(2) . . ?
C42 C41 C37 121.1(3) . . ?
C46 C45 C47 109.7(3) . . ?
C44 C45 C46 112.0(3) . . ?
C44 C45 C47 111.3(3) . . ?
C41 C42 C43 120.2(3) . . ?
C6 C11 C10 119.8(3) . . ?
C9 C10 C11 120.4(3) . . ?
C22 C21 C23 112.1(3) . . ?
C20 C21 C22 110.2(2) . . ?
C20 C21 C23 112.5(2) . . ?
C44 C36 N3 119.6(2) . . ?
C44 C36 C37 121.8(3) . . ?
C37 C36 N3 118.5(2) . . ?
N3 C34 C35 126.2(2) . . ?
N3 C34 C26 119.1(2) . . ?
C35 C34 C26 114.7(2) . . ?
C18 C17 C13 121.6(2) . . ?
N4 C24 C26 119.7(2) . . ?
N4 C24 C25 126.2(2) . . ?
C25 C24 C26 114.0(2) . . ?
C17 C13 C12 117.8(2) . . ?
C17 C13 C14 118.2(2) . . ?
C12 C13 C14 124.0(2) . . ?
C7 C8 C9 120.6(3) . . ?
C13 C12 N4 119.6(2) . . ?
C13 C12 C20 121.1(2) . . ?
C20 C12 N4 119.0(2) . . ?
C6 C7 C8 119.9(3) . . ?
C40 C38 C39 109.5(3) . . ?
C37 C38 C40 112.2(3) . . ?
C37 C38 C39 110.5(3) . . ?
C32 C33 C28 120.7(3) . . ?
C11 C6 N1 120.4(2) . . ?
C7 C6 N1 119.8(2) . . ?
C7 C6 C11 119.7(3) . . ?
C32 C31 C30 119.4(3) . . ?
C41 C37 C36 118.0(3) . . ?
C41 C37 C38 118.9(3) . . ?
C36 C37 C38 123.1(3) . . ?
C10 C9 C8 119.5(3) . . ?
C18 C19 C20 121.4(3) . . ?
C16 C14 C15 110.1(2) . . ?
C13 C14 C16 110.9(2) . . ?
C13 C14 C15 110.7(2) . . ?
C17 C18 C19 119.8(2) . . ?
C31 C32 C33 121.0(3) . . ?
C12 C20 C21 121.0(2) . . ?
C19 C20 C21 120.7(2) . . ?
C19 C20 C12 118.3(2) . . ?
S1 C1 Mg1 64.54(9) . . ?
N1 C1 S1 116.6(2) . . ?
N1 C1 Mg1 52.09(13) . . ?
N1 C1 C2 124.7(3) . . ?
C2 C1 S1 118.7(2) . . ?
C2 C1 Mg1 175.1(2) . . ?
C3 C2 C1 113.2(3) . . ?
C2 C3 C4 109.8(4) . . ?
C3 C4 C5B 133.6(12) . . ?
C3 C4 C5C 90.1(10) . . ?
C5A C4 C3 115.2(12) . . ?

_shelx_SHELXL_version_number     2017/1

_olex2_submission_special_instructions 'No special instructions were received'

####################################################################### 
# 
# 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_rwsh20160506
_database_code_depnum_ccdc_archive 'CCDC 1874072'
_audit_update_record             
;
2018-10-18 deposited with the CCDC.
2019-02-05 downloaded from the CCDC.
;
_audit_creation_date             2018-04-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.06.23 svn.r2946 for OlexSys, GUI svn.r4855)
;
_shelxl_version_number           2014-1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C33 H46 Mg N4), C7 H8'
_chemical_formula_sum            'C73 H100 Mg2 N8'
_chemical_formula_weight         1138.22
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 N1 H1 Mg1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.3001(5)
_cell_length_b                   14.3346(5)
_cell_length_c                   21.0947(8)
_cell_angle_alpha                72.837(3)
_cell_angle_beta                 75.308(3)
_cell_angle_gamma                63.308(4)
_cell_volume                     3398.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    30256
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      71.5430
_cell_measurement_theta_min      3.8800
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1236
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            62621
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.876
_diffrn_reflns_theta_min         4.083
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0243
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   57.00  109.00   1.0000    1.3300
omega____ theta____ kappa____ phi______ frames
    -       36.9703  178.0000   30.0000 52

#__ type_ start__ end____ width___ exp.time_
  2 omega  -32.00   56.00   1.0000    1.3300
omega____ theta____ kappa____ phi______ frames
    -       36.9703  -38.0000  120.0000 88

#__ type_ start__ end____ width___ exp.time_
  3 omega    3.00   32.00   1.0000    1.3300
omega____ theta____ kappa____ phi______ frames
    -       36.9703   90.0000  146.8663 29

#__ type_ start__ end____ width___ exp.time_
  4 omega   10.00  105.00   1.0000    1.3300
omega____ theta____ kappa____ phi______ frames
    -       36.9703   77.0000  -90.0000 95

#__ type_ start__ end____ width___ exp.time_
  5 omega    1.00   76.00   1.0000    1.3300
omega____ theta____ kappa____ phi______ frames
    -       36.9703  -99.0000 -180.0000 75

#__ type_ start__ end____ width___ exp.time_
  6 omega   57.00  109.00   1.0000    1.3300
omega____ theta____ kappa____ phi______ frames
    -       36.9703  178.0000  120.0000 52

#__ type_ start__ end____ width___ exp.time_
  7 omega    1.00   76.00   1.0000    1.3300
omega____ theta____ kappa____ phi______ frames
    -       36.9703  -99.0000   90.0000 75

#__ type_ start__ end____ width___ exp.time_
  8 omega   20.00  104.00   1.0000    1.3300
omega____ theta____ kappa____ phi______ frames
    -       36.9703   57.0000  120.0000 84

#__ type_ start__ end____ width___ exp.time_
  9 omega   20.00  104.00   1.0000    1.3300
omega____ theta____ kappa____ phi______ frames
    -       36.9703   57.0000   30.0000 84

#__ type_ start__ end____ width___ exp.time_
 10 omega   20.00  104.00   1.0000    1.3300
omega____ theta____ kappa____ phi______ frames
    -       36.9703   57.0000 -120.0000 84

#__ type_ start__ end____ width___ exp.time_
 11 omega    2.00   29.00   1.0000    1.3300
omega____ theta____ kappa____ phi______ frames
    -       36.9703   91.0000  -48.9382 27

#__ type_ start__ end____ width___ exp.time_
 12 omega    8.00  108.00   1.0000    1.3300
omega____ theta____ kappa____ phi______ frames
    -       36.9703   19.0000  120.0000 100

#__ type_ start__ end____ width___ exp.time_
 13 omega   38.00   91.00   1.0000    5.3100
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -60.0000 53

#__ type_ start__ end____ width___ exp.time_
 14 omega   39.00  110.00   1.0000    5.3100
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000 -150.0000 71

#__ type_ start__ end____ width___ exp.time_
 15 omega   91.00  176.00   1.0000    5.3100
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000 -150.0000 85

#__ type_ start__ end____ width___ exp.time_
 16 omega   39.00  110.00   1.0000    5.3100
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000  -30.0000 71

#__ type_ start__ end____ width___ exp.time_
 17 omega   57.00  150.00   1.0000    5.3100
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000    0.0000 93

#__ type_ start__ end____ width___ exp.time_
 18 omega   39.00  110.00   1.0000    5.3100
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000 -120.0000 71

#__ type_ start__ end____ width___ exp.time_
 19 omega   39.00  110.00   1.0000    5.3100
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000   90.0000 71

#__ type_ start__ end____ width___ exp.time_
 20 omega   91.00  176.00   1.0000    5.3100
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000   60.0000 85

#__ type_ start__ end____ width___ exp.time_
 21 omega   38.00   91.00   1.0000    5.3100
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   90.0000 53

#__ type_ start__ end____ width___ exp.time_
 22 omega   38.00  116.00   1.0000    5.3100
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -112.0000 -180.0000 78

#__ type_ start__ end____ width___ exp.time_
 23 omega   38.00   91.00   1.0000    5.3100
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  150.0000 53

#__ type_ start__ end____ width___ exp.time_
 24 omega   40.00   98.00   1.0000    5.3100
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   90.0000 58

#__ type_ start__ end____ width___ exp.time_
 25 omega   38.00  116.00   1.0000    5.3100
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -112.0000   60.0000 78

#__ type_ start__ end____ width___ exp.time_
 26 omega   40.00   98.00   1.0000    5.3100
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -120.0000 58

#__ type_ start__ end____ width___ exp.time_
 27 omega   38.00   91.00   1.0000    5.3100
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   30.0000 53

#__ type_ start__ end____ width___ exp.time_
 28 omega   40.00   98.00   1.0000    5.3100
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -60.0000 58

#__ type_ start__ end____ width___ exp.time_
 29 omega   40.00   98.00   1.0000    5.3100
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000    0.0000 58

#__ type_ start__ end____ width___ exp.time_
 30 omega   70.00  178.00   1.0000    5.3100
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000    0.0000 108

#__ type_ start__ end____ width___ exp.time_
 31 omega   57.00  109.00   1.0000    1.3300
omega____ theta____ kappa____ phi______ frames
    -       36.9703  178.0000  -30.0000 52

#__ type_ start__ end____ width___ exp.time_
 32 omega   10.00  105.00   1.0000    1.3300
omega____ theta____ kappa____ phi______ frames
    -       36.9703   77.0000   60.0000 95

#__ type_ start__ end____ width___ exp.time_
 33 omega  -32.00   56.00   1.0000    1.3300
omega____ theta____ kappa____ phi______ frames
    -       36.9703  -38.0000   30.0000 88

#__ type_ start__ end____ width___ exp.time_
 34 omega   20.00  104.00   1.0000    1.3300
omega____ theta____ kappa____ phi______ frames
    -       36.9703   57.0000 -150.0000 84

#__ type_ start__ end____ width___ exp.time_
 35 omega  -30.00   54.00   1.0000    1.3300
omega____ theta____ kappa____ phi______ frames
    -       36.9703  -57.0000  -30.0000 84

#__ type_ start__ end____ width___ exp.time_
 36 omega   20.00  104.00   1.0000    1.3300
omega____ theta____ kappa____ phi______ frames
    -       36.9703   57.0000  -30.0000 84

#__ type_ start__ end____ width___ exp.time_
 37 omega    2.00   28.00   1.0000    1.3300
omega____ theta____ kappa____ phi______ frames
    -       36.9703   92.0000   -9.6288 26

#__ type_ start__ end____ width___ exp.time_
 38 omega   20.00  104.00   1.0000    1.3300
omega____ theta____ kappa____ phi______ frames
    -       36.9703   57.0000  150.0000 84

#__ type_ start__ end____ width___ exp.time_
 39 omega   10.00  105.00   1.0000    1.3300
omega____ theta____ kappa____ phi______ frames
    -       36.9703   77.0000  150.0000 95

#__ type_ start__ end____ width___ exp.time_
 40 omega   18.00  106.00   1.0000    1.3300
omega____ theta____ kappa____ phi______ frames
    -       36.9703   38.0000 -150.0000 88

#__ type_ start__ end____ width___ exp.time_
 41 omega   10.00  105.00   1.0000    1.3300
omega____ theta____ kappa____ phi______ frames
    -       36.9703   77.0000 -120.0000 95

#__ type_ start__ end____ width___ exp.time_
 42 omega  -31.00   64.00   1.0000    1.3300
omega____ theta____ kappa____ phi______ frames
    -       36.9703  -77.0000  -90.0000 95

#__ type_ start__ end____ width___ exp.time_
 43 omega   81.00  176.00   1.0000    5.3100
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  150.0000 95

#__ type_ start__ end____ width___ exp.time_
 44 omega   87.00  178.00   1.0000    5.3100
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  -90.0000 91

#__ type_ start__ end____ width___ exp.time_
 45 omega   70.00  178.00   1.0000    5.3100
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000  150.0000 108

#__ type_ start__ end____ width___ exp.time_
 46 omega   90.00  175.00   1.0000    5.3100
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000 -180.0000 85

#__ type_ start__ end____ width___ exp.time_
 47 omega   81.00  176.00   1.0000    5.3100
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -150.0000 95

#__ type_ start__ end____ width___ exp.time_
 48 omega   81.00  176.00   1.0000    5.3100
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   60.0000 95

#__ type_ start__ end____ width___ exp.time_
 49 omega   81.00  176.00   1.0000    5.3100
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  120.0000 95

#__ type_ start__ end____ width___ exp.time_
 50 omega   81.00  176.00   1.0000    5.3100
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -30.0000 95

#__ type_ start__ end____ width___ exp.time_
 51 omega   81.00  176.00   1.0000    5.3100
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -90.0000 95

#__ type_ start__ end____ width___ exp.time_
 52 omega   81.00  176.00   1.0000    5.3100
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000    0.0000 95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0950127000
_diffrn_orient_matrix_UB_12      -0.0621152000
_diffrn_orient_matrix_UB_13      -0.0500909000
_diffrn_orient_matrix_UB_21      -0.0101973000
_diffrn_orient_matrix_UB_22      0.1060685000
_diffrn_orient_matrix_UB_23      -0.0496229000
_diffrn_orient_matrix_UB_31      0.0895651000
_diffrn_orient_matrix_UB_32      0.0051040000
_diffrn_orient_matrix_UB_33      0.0314745000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11966
_reflns_number_total             13121
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01)'
_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_data_reduction        
'CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     771
_refine_ls_number_reflns         13121
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0395
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0580P)²+1.0890P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1084
_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.a Ternary CH refined with riding coordinates:
 C24(H24), C7(H7), C40(H40), C31(H31), C14(H14), C64(H64), C57(H57), C47(H47)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C36(H36), C19(H19), C37(H37), C52(H52), C12(H12), C29(H29),
 C45(H45), C27(H27), C10(H10), C43(H43), C62(H62), C28(H28), C11(H11), C60(H60),
  C44(H44), C61(H61), C69(H69), C73(H73), C70(H70), C71(H71), C72(H72)
2.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C21(H21A,H21B,H21C), C35(H35A,H35B,H35C), C54(H54A,H54B,
 H54C), C9(H9A,H9B,H9C), C51(H51A,H51B,H51C), C18(H18A,H18B,H18C), C32(H32A,
 H32B,H32C), C66(H66A,H66B,H66C), C41(H41A,H41B,H41C), C25(H25A,H25B,H25C),
 C26(H26A,H26B,H26C), C16(H16A,H16B,H16C), C65(H65A,H65B,H65C), C42(H42A,H42B,
 H42C), C33(H33A,H33B,H33C), C15(H15A,H15B,H15C), C49(H49A,H49B,H49C), C8(H8A,
 H8B,H8C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C67(H67A,H67B,H67C),
 C48(H48A,H48B,H48C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.47271(3) 0.13998(3) 1.00878(2) 0.01228(9) Uani 1 1 d . . . . .
Mg2 Mg 0.96663(3) 0.64230(3) 0.44385(2) 0.01345(9) Uani 1 1 d . . . . .
N1 N 0.56266(8) 0.23634(8) 0.96768(5) 0.01386(19) Uani 1 1 d . . . . .
N2 N 0.33697(8) 0.26193(8) 1.04859(5) 0.0145(2) Uani 1 1 d . . . . .
N4 N 0.61250(8) -0.16667(8) 1.12558(5) 0.0157(2) Uani 1 1 d . . . . .
N5 N 1.01757(8) 0.76222(8) 0.43809(5) 0.0150(2) Uani 1 1 d . . . . .
N3 N 0.54267(8) 0.00281(8) 1.07848(5) 0.0152(2) Uani 1 1 d . . . . .
N7 N 0.86886(9) 0.60768(8) 0.53257(5) 0.0162(2) Uani 1 1 d . . . . .
N8 N 0.80576(9) 0.51967(8) 0.62470(5) 0.0170(2) Uani 1 1 d . . . . .
N6 N 0.88334(8) 0.72793(8) 0.36005(5) 0.0154(2) Uani 1 1 d . . . . .
C1 C 0.56488(9) -0.09581(9) 1.07045(6) 0.0142(2) Uani 1 1 d . . . . .
C22 C 0.68394(10) 0.18939(9) 0.94913(6) 0.0155(2) Uani 1 1 d . . . . .
C5 C 0.25482(10) 0.23817(9) 1.10209(6) 0.0163(2) Uani 1 1 d . . . . .
C34 C 0.89151(10) 0.50779(10) 0.57161(6) 0.0156(2) Uani 1 1 d . . . . .
C53 C 1.03064(10) 0.82824(9) 0.38054(6) 0.0164(2) Uani 1 1 d . . . . .
C38 C 0.79971(10) 0.70084(10) 0.34663(6) 0.0168(2) Uani 1 1 d . . . . .
C20 C 0.51055(10) 0.34225(9) 0.95392(6) 0.0158(2) Uani 1 1 d . . . . .
C3 C 0.61952(11) -0.11385(10) 1.16810(6) 0.0200(2) Uani 1 1 d . . . . .
H3 H 0.6480 -0.1439 1.2088 0.024 Uiso 1 1 calc R . . . .
C50 C 0.91461(10) 0.80011(10) 0.31399(6) 0.0174(2) Uani 1 1 d . . . . .
C55 C 1.04926(11) 0.76752(10) 0.49679(6) 0.0170(2) Uani 1 1 d . . . . .
C13 C 0.26643(10) 0.23020(10) 1.16833(6) 0.0193(2) Uani 1 1 d . . . . .
C39 C 0.83283(11) 0.61863(10) 0.31242(6) 0.0194(2) Uani 1 1 d . . . . .
C6 C 0.16737(10) 0.22020(9) 1.08857(6) 0.0182(2) Uani 1 1 d . . . . .
C23 C 0.73135(10) 0.16518(10) 0.88534(6) 0.0187(2) Uani 1 1 d . . . . .
C63 C 0.96363(11) 0.83265(10) 0.53953(6) 0.0187(2) Uani 1 1 d . . . . .
C30 C 0.75342(10) 0.16715(9) 0.99685(6) 0.0178(2) Uani 1 1 d . . . . .
C46 C 0.68444(11) 0.75470(10) 0.37152(6) 0.0199(3) Uani 1 1 d . . . . .
C4 C 0.57635(11) -0.00904(10) 1.13835(6) 0.0194(2) Uani 1 1 d . . . . .
H4 H 0.5703 0.0464 1.1555 0.023 Uiso 1 1 calc R . . . .
C17 C 0.31620(10) 0.36415(9) 1.02141(6) 0.0164(2) Uani 1 1 d . . . . .
C36 C 0.73024(11) 0.62494(10) 0.61951(6) 0.0201(2) Uani 1 1 d . . . . .
H36 H 0.6652 0.6533 0.6492 0.024 Uiso 1 1 calc R . . . .
C19 C 0.39501(10) 0.39986(9) 0.97542(6) 0.0173(2) Uani 1 1 d . . . . .
H19 H 0.3665 0.4725 0.9564 0.021 Uiso 1 1 calc R . . . .
C37 C 0.77043(11) 0.67850(10) 0.56229(6) 0.0199(2) Uani 1 1 d . . . . .
H37 H 0.7369 0.7517 0.5456 0.024 Uiso 1 1 calc R . . . .
C52 C 0.98736(10) 0.84101(10) 0.32283(6) 0.0176(2) Uani 1 1 d . . . . .
H52 H 1.0104 0.8831 0.2845 0.021 Uiso 1 1 calc R . . . .
C24 C 0.65861(11) 0.18043(10) 0.83491(6) 0.0201(3) Uani 1 1 d . . . . .
H24 H 0.5791 0.2064 0.8560 0.024 Uiso 1 1 calc R . . . .
C2 C 0.65300(11) -0.28228(9) 1.13818(6) 0.0206(3) Uani 1 1 d . . . . .
H2A H 0.6376 -0.3017 1.1030 0.031 Uiso 1 1 calc GR . . . .
H2B H 0.6147 -0.3069 1.1803 0.031 Uiso 1 1 calc GR . . . .
H2C H 0.7334 -0.3144 1.1395 0.031 Uiso 1 1 calc GR . . . .
C7 C 0.15413(10) 0.22617(10) 1.01784(6) 0.0203(3) Uani 1 1 d . . . . .
H7 H 0.2140 0.2454 0.9870 0.024 Uiso 1 1 calc R . . . .
C56 C 1.15959(11) 0.70517(10) 0.51380(6) 0.0204(3) Uani 1 1 d . . . . .
C40 C 0.95592(11) 0.55713(11) 0.28557(6) 0.0213(3) Uani 1 1 d . . . . .
H40 H 1.0025 0.5859 0.2963 0.026 Uiso 1 1 calc R . . . .
C31 C 0.70174(11) 0.18756(10) 1.06690(6) 0.0195(2) Uani 1 1 d . . . . .
H31 H 0.6271 0.1845 1.0764 0.023 Uiso 1 1 calc R . . . .
C12 C 0.18618(11) 0.20814(11) 1.22032(7) 0.0243(3) Uani 1 1 d . . . . .
H12 H 0.1917 0.2038 1.2643 0.029 Uiso 1 1 calc R . . . .
C21 C 0.57314(11) 0.41163(10) 0.91199(7) 0.0216(3) Uani 1 1 d . . . . .
H21A H 0.6536 0.3690 0.9076 0.032 Uiso 1 1 calc GR . . . .
H21B H 0.5557 0.4686 0.9335 0.032 Uiso 1 1 calc GR . . . .
H21C H 0.5496 0.4410 0.8683 0.032 Uiso 1 1 calc GR . . . .
C29 C 0.87094(11) 0.12846(10) 0.97772(7) 0.0229(3) Uani 1 1 d . . . . .
H29 H 0.9180 0.1149 1.0083 0.028 Uiso 1 1 calc R . . . .
C35 C 0.79096(11) 0.43432(10) 0.67863(6) 0.0214(3) Uani 1 1 d . . . . .
H35A H 0.7219 0.4295 0.6772 0.032 Uiso 1 1 calc GR . . . .
H35B H 0.7870 0.4492 0.7209 0.032 Uiso 1 1 calc GR . . . .
H35C H 0.8542 0.3679 0.6735 0.032 Uiso 1 1 calc GR . . . .
C45 C 0.60379(11) 0.72691(12) 0.35947(6) 0.0247(3) Uani 1 1 d . . . . .
H45 H 0.5273 0.7632 0.3744 0.030 Uiso 1 1 calc R . . . .
C14 C 0.36341(11) 0.24599(11) 1.18325(6) 0.0220(3) Uani 1 1 d . . . . .
H14 H 0.4260 0.2281 1.1464 0.026 Uiso 1 1 calc R . . . .
C27 C 0.84966(11) 0.12620(11) 0.86878(7) 0.0252(3) Uani 1 1 d . . . . .
H27 H 0.8828 0.1108 0.8266 0.030 Uiso 1 1 calc R . . . .
C64 C 0.84425(11) 0.90074(10) 0.52133(6) 0.0212(3) Uani 1 1 d . . . . .
H64 H 0.8288 0.8624 0.4960 0.025 Uiso 1 1 calc R . . . .
C10 C 0.09032(11) 0.19709(11) 1.14239(7) 0.0238(3) Uani 1 1 d . . . . .
H10 H 0.0323 0.1845 1.1344 0.029 Uiso 1 1 calc R . . . .
C43 C 0.74891(12) 0.59236(12) 0.30293(6) 0.0243(3) Uani 1 1 d . . . . .
H43 H 0.7698 0.5375 0.2809 0.029 Uiso 1 1 calc R . . . .
C57 C 1.25342(11) 0.63404(11) 0.46945(7) 0.0248(3) Uani 1 1 d . . . . .
H57 H 1.2225 0.6423 0.4296 0.030 Uiso 1 1 calc R . . . .
C47 C 0.64672(11) 0.84224(11) 0.40983(7) 0.0248(3) Uani 1 1 d . . . . .
H47 H 0.7122 0.8307 0.4290 0.030 Uiso 1 1 calc R . . . .
C62 C 0.99149(12) 0.83328(11) 0.59876(6) 0.0238(3) Uani 1 1 d . . . . .
H62 H 0.9360 0.8752 0.6276 0.029 Uiso 1 1 calc R . . . .
C28 C 0.91826(11) 0.11011(11) 0.91371(7) 0.0274(3) Uani 1 1 d . . . . .
H28 H 0.9965 0.0869 0.9010 0.033 Uiso 1 1 calc R . . . .
C54 C 1.09700(12) 0.89433(11) 0.37338(6) 0.0229(3) Uani 1 1 d . . . . .
H54A H 1.0808 0.9189 0.4140 0.034 Uiso 1 1 calc GR . . . .
H54B H 1.0753 0.9546 0.3368 0.034 Uiso 1 1 calc GR . . . .
H54C H 1.1769 0.8513 0.3648 0.034 Uiso 1 1 calc GR . . . .
C11 C 0.09827(12) 0.19256(12) 1.20746(7) 0.0273(3) Uani 1 1 d . . . . .
H11 H 0.0447 0.1791 1.2425 0.033 Uiso 1 1 calc R . . . .
C9 C 0.16941(12) 0.11861(11) 1.00847(7) 0.0269(3) Uani 1 1 d . . . . .
H9A H 0.2418 0.0651 1.0201 0.040 Uiso 1 1 calc GR . . . .
H9B H 0.1660 0.1241 0.9625 0.040 Uiso 1 1 calc GR . . . .
H9C H 0.1100 0.0991 1.0369 0.040 Uiso 1 1 calc GR . . . .
C51 C 0.87322(12) 0.84359(12) 0.24637(6) 0.0265(3) Uani 1 1 d . . . . .
H51A H 0.9242 0.7982 0.2160 0.040 Uiso 1 1 calc GR . . . .
H51B H 0.8707 0.9144 0.2289 0.040 Uiso 1 1 calc GR . . . .
H51C H 0.7985 0.8458 0.2513 0.040 Uiso 1 1 calc GR . . . .
C18 C 0.20071(11) 0.45139(10) 1.03709(7) 0.0245(3) Uani 1 1 d . . . . .
H18A H 0.1518 0.4624 1.0066 0.037 Uiso 1 1 calc GR . . . .
H18B H 0.2090 0.5164 1.0324 0.037 Uiso 1 1 calc GR . . . .
H18C H 0.1682 0.4306 1.0822 0.037 Uiso 1 1 calc GR . . . .
C32 C 0.77159(11) 0.10276(11) 1.12098(7) 0.0244(3) Uani 1 1 d . . . . .
H32A H 0.7868 0.0330 1.1160 0.037 Uiso 1 1 calc GR . . . .
H32B H 0.7296 0.1131 1.1645 0.037 Uiso 1 1 calc GR . . . .
H32C H 0.8421 0.1090 1.1164 0.037 Uiso 1 1 calc GR . . . .
C60 C 1.18267(12) 0.70988(11) 0.57359(7) 0.0259(3) Uani 1 1 d . . . . .
H60 H 1.2554 0.6696 0.5853 0.031 Uiso 1 1 calc R . . . .
C44 C 0.63589(12) 0.64645(12) 0.32572(7) 0.0267(3) Uani 1 1 d . . . . .
H44 H 0.5811 0.6288 0.3184 0.032 Uiso 1 1 calc R . . . .
C61 C 1.09985(13) 0.77297(12) 0.61555(7) 0.0273(3) Uani 1 1 d . . . . .
H61 H 1.1169 0.7750 0.6551 0.033 Uiso 1 1 calc R . . . .
C66 C 0.75268(13) 0.91718(12) 0.58283(7) 0.0303(3) Uani 1 1 d . . . . .
H66A H 0.7652 0.8499 0.6137 0.045 Uiso 1 1 calc GR . . . .
H66B H 0.6791 0.9460 0.5691 0.045 Uiso 1 1 calc GR . . . .
H66C H 0.7563 0.9659 0.6042 0.045 Uiso 1 1 calc GR . . . .
C41 C 0.97413(13) 0.57052(13) 0.20900(7) 0.0304(3) Uani 1 1 d . . . . .
H41A H 0.9346 0.5373 0.1974 0.046 Uiso 1 1 calc GR . . . .
H41B H 1.0539 0.5374 0.1933 0.046 Uiso 1 1 calc GR . . . .
H41C H 0.9453 0.6451 0.1884 0.046 Uiso 1 1 calc GR . . . .
C25 C 0.68710(13) 0.07540(11) 0.81586(7) 0.0288(3) Uani 1 1 d . . . . .
H25A H 0.7640 0.0492 0.7936 0.043 Uiso 1 1 calc GR . . . .
H25B H 0.6362 0.0873 0.7864 0.043 Uiso 1 1 calc GR . . . .
H25C H 0.6790 0.0238 0.8556 0.043 Uiso 1 1 calc GR . . . .
C26 C 0.66891(13) 0.26399(11) 0.77162(7) 0.0281(3) Uani 1 1 d . . . . .
H26A H 0.6461 0.3310 0.7836 0.042 Uiso 1 1 calc GR . . . .
H26B H 0.6207 0.2724 0.7415 0.042 Uiso 1 1 calc GR . . . .
H26C H 0.7464 0.2409 0.7501 0.042 Uiso 1 1 calc GR . . . .
C16 C 0.40884(13) 0.17245(13) 1.24806(7) 0.0299(3) Uani 1 1 d . . . . .
H16A H 0.3544 0.1962 1.2859 0.045 Uiso 1 1 calc GR . . . .
H16B H 0.4792 0.1742 1.2501 0.045 Uiso 1 1 calc GR . . . .
H16C H 0.4213 0.1008 1.2489 0.045 Uiso 1 1 calc GR . . . .
C65 C 0.83279(13) 1.00962(11) 0.47607(7) 0.0283(3) Uani 1 1 d . . . . .
H65A H 0.8554 1.0464 0.4974 0.043 Uiso 1 1 calc GR . . . .
H65B H 0.7552 1.0512 0.4685 0.043 Uiso 1 1 calc GR . . . .
H65C H 0.8807 0.9994 0.4340 0.043 Uiso 1 1 calc GR . . . .
C42 C 0.99713(12) 0.43845(11) 0.31883(7) 0.0284(3) Uani 1 1 d . . . . .
H42A H 0.9831 0.4306 0.3667 0.043 Uiso 1 1 calc GR . . . .
H42B H 1.0772 0.4032 0.3047 0.043 Uiso 1 1 calc GR . . . .
H42C H 0.9570 0.4071 0.3060 0.043 Uiso 1 1 calc GR . . . .
C33 C 0.68213(14) 0.29907(11) 1.07149(8) 0.0311(3) Uani 1 1 d . . . . .
H33A H 0.7533 0.3061 1.0602 0.047 Uiso 1 1 calc GR . . . .
H33B H 0.6496 0.3094 1.1163 0.047 Uiso 1 1 calc GR . . . .
H33C H 0.6312 0.3518 1.0409 0.047 Uiso 1 1 calc GR . . . .
C15 C 0.33071(13) 0.36198(12) 1.18576(8) 0.0313(3) Uani 1 1 d . . . . .
H15A H 0.3107 0.4074 1.1432 0.047 Uiso 1 1 calc GR . . . .
H15B H 0.3940 0.3679 1.1956 0.047 Uiso 1 1 calc GR . . . .
H15C H 0.2670 0.3833 1.2201 0.047 Uiso 1 1 calc GR . . . .
C49 C 0.55110(12) 0.83928(13) 0.46791(8) 0.0315(3) Uani 1 1 d . . . . .
H49A H 0.4822 0.8608 0.4504 0.047 Uiso 1 1 calc GR . . . .
H49B H 0.5396 0.8872 0.4953 0.047 Uiso 1 1 calc GR . . . .
H49C H 0.5715 0.7680 0.4945 0.047 Uiso 1 1 calc GR . . . .
C8 C 0.03950(12) 0.31259(13) 0.99853(8) 0.0341(3) Uani 1 1 d . . . . .
H8A H -0.0208 0.2943 1.0268 0.051 Uiso 1 1 calc GR . . . .
H8B H 0.0365 0.3177 0.9526 0.051 Uiso 1 1 calc GR . . . .
H8C H 0.0310 0.3800 1.0041 0.051 Uiso 1 1 calc GR . . . .
C58 C 1.29471(13) 0.51603(12) 0.50486(8) 0.0317(3) Uani 1 1 d . . . . .
H58A H 1.3308 0.5049 0.5421 0.048 Uiso 1 1 calc GR . . . .
H58B H 1.3482 0.4728 0.4739 0.048 Uiso 1 1 calc GR . . . .
H58C H 1.2311 0.4965 0.5207 0.048 Uiso 1 1 calc GR . . . .
C68 C 1.27941(14) 0.63875(13) 0.77266(8) 0.0337(3) Uani 1 1 d . . . . .
C69 C 1.24271(15) 0.74893(13) 0.75358(8) 0.0366(3) Uani 1 1 d . . . . .
H69 H 1.1771 0.7919 0.7771 0.044 Uiso 1 1 calc R . . . .
C59 C 1.35451(13) 0.66649(15) 0.44597(9) 0.0405(4) Uani 1 1 d . . . . .
H59A H 1.3287 0.7400 0.4229 0.061 Uiso 1 1 calc GR . . . .
H59B H 1.4105 0.6225 0.4162 0.061 Uiso 1 1 calc GR . . . .
H59C H 1.3875 0.6573 0.4841 0.061 Uiso 1 1 calc GR . . . .
C67 C 1.21302(16) 0.58818(14) 0.82949(9) 0.0409(4) Uani 1 1 d . . . . .
H67A H 1.1791 0.6305 0.8631 0.061 Uiso 1 1 calc GR . . . .
H67B H 1.2631 0.5175 0.8486 0.061 Uiso 1 1 calc GR . . . .
H67C H 1.1544 0.5842 0.8129 0.061 Uiso 1 1 calc GR . . . .
C48 C 0.61017(17) 0.95309(13) 0.36366(10) 0.0476(4) Uani 1 1 d . . . . .
H48A H 0.6727 0.9567 0.3298 0.071 Uiso 1 1 calc GR . . . .
H48B H 0.5873 1.0063 0.3894 0.071 Uiso 1 1 calc GR . . . .
H48C H 0.5476 0.9658 0.3428 0.071 Uiso 1 1 calc GR . . . .
C73 C 1.37834(15) 0.57624(17) 0.73733(11) 0.0497(5) Uani 1 1 d . . . . .
H73 H 1.4053 0.5022 0.7499 0.060 Uiso 1 1 calc R . . . .
C70 C 1.30119(18) 0.79585(17) 0.70069(10) 0.0504(5) Uani 1 1 d . . . . .
H70 H 1.2752 0.8698 0.6887 0.060 Uiso 1 1 calc R . . . .
C71 C 1.39867(19) 0.7329(2) 0.66536(11) 0.0631(6) Uani 1 1 d . . . . .
H71 H 1.4382 0.7644 0.6294 0.076 Uiso 1 1 calc R . . . .
C72 C 1.43734(18) 0.6228(2) 0.68357(13) 0.0650(6) Uani 1 1 d . . . . .
H72 H 1.5028 0.5802 0.6598 0.078 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N1 2.0838(10) . ?
Mg1 N2 2.0695(10) . ?
Mg1 N3 2.0586(11) . ?
Mg1 C1 2.1857(12) 2_657 ?
Mg2 N5 2.0760(10) . ?
Mg2 N7 2.0583(10) . ?
Mg2 N6 2.0857(11) . ?
Mg2 C34 2.1795(13) 2_766 ?
N1 C22 1.4380(14) . ?
N1 C20 1.3290(15) . ?
N2 C5 1.4371(14) . ?
N2 C17 1.3315(15) . ?
N4 C1 1.3725(15) . ?
N4 C3 1.3759(16) . ?
N4 C2 1.4553(15) . ?
N5 C53 1.3275(15) . ?
N5 C55 1.4373(15) . ?
N3 C1 1.3621(15) . ?
N3 C4 1.3843(16) . ?
N7 C34 1.3644(15) . ?
N7 C37 1.3794(16) . ?
N8 C34 1.3691(15) . ?
N8 C36 1.3765(16) . ?
N8 C35 1.4529(15) . ?
N6 C38 1.4425(15) . ?
N6 C50 1.3326(15) . ?
C1 Mg1 2.1857(12) 2_657 ?
C22 C23 1.4062(17) . ?
C22 C30 1.4096(17) . ?
C5 C13 1.4102(17) . ?
C5 C6 1.4076(18) . ?
C34 Mg2 2.1795(13) 2_766 ?
C53 C52 1.4058(17) . ?
C53 C54 1.5160(16) . ?
C38 C39 1.4063(18) . ?
C38 C46 1.4106(17) . ?
C20 C19 1.4059(17) . ?
C20 C21 1.5217(16) . ?
C3 H3 0.9300 . ?
C3 C4 1.3535(18) . ?
C50 C52 1.4073(17) . ?
C50 C51 1.5137(17) . ?
C55 C63 1.4150(18) . ?
C55 C56 1.4072(18) . ?
C13 C12 1.3953(17) . ?
C13 C14 1.5245(18) . ?
C39 C40 1.5185(17) . ?
C39 C43 1.4011(18) . ?
C6 C7 1.5194(17) . ?
C6 C10 1.3935(17) . ?
C23 C24 1.5198(18) . ?
C23 C27 1.3988(17) . ?
C63 C64 1.5221(18) . ?
C63 C62 1.3939(18) . ?
C30 C31 1.5169(17) . ?
C30 C29 1.3953(17) . ?
C46 C45 1.3985(18) . ?
C46 C47 1.5189(18) . ?
C4 H4 0.9300 . ?
C17 C19 1.4054(17) . ?
C17 C18 1.5144(16) . ?
C36 H36 0.9300 . ?
C36 C37 1.3515(17) . ?
C19 H19 0.9300 . ?
C37 H37 0.9300 . ?
C52 H52 0.9300 . ?
C24 H24 0.9800 . ?
C24 C25 1.5295(18) . ?
C24 C26 1.5319(17) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C7 H7 0.9800 . ?
C7 C9 1.5283(18) . ?
C7 C8 1.5316(18) . ?
C56 C57 1.5165(19) . ?
C56 C60 1.3982(18) . ?
C40 H40 0.9800 . ?
C40 C41 1.5378(18) . ?
C40 C42 1.5296(19) . ?
C31 H31 0.9800 . ?
C31 C32 1.5319(17) . ?
C31 C33 1.5286(17) . ?
C12 H12 0.9300 . ?
C12 C11 1.386(2) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C29 H29 0.9300 . ?
C29 C28 1.385(2) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C45 H45 0.9300 . ?
C45 C44 1.381(2) . ?
C14 H14 0.9800 . ?
C14 C16 1.5302(18) . ?
C14 C15 1.5321(19) . ?
C27 H27 0.9300 . ?
C27 C28 1.380(2) . ?
C64 H64 0.9800 . ?
C64 C66 1.5308(17) . ?
C64 C65 1.5334(17) . ?
C10 H10 0.9300 . ?
C10 C11 1.384(2) . ?
C43 H43 0.9300 . ?
C43 C44 1.378(2) . ?
C57 H57 0.9800 . ?
C57 C58 1.533(2) . ?
C57 C59 1.5355(19) . ?
C47 H47 0.9800 . ?
C47 C49 1.5323(19) . ?
C47 C48 1.531(2) . ?
C62 H62 0.9300 . ?
C62 C61 1.382(2) . ?
C28 H28 0.9300 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C11 H11 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C60 H60 0.9300 . ?
C60 C61 1.378(2) . ?
C44 H44 0.9300 . ?
C61 H61 0.9300 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C68 C69 1.388(2) . ?
C68 C67 1.506(2) . ?
C68 C73 1.388(2) . ?
C69 H69 0.9300 . ?
C69 C70 1.374(3) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C73 H73 0.9300 . ?
C73 C72 1.386(3) . ?
C70 H70 0.9300 . ?
C70 C71 1.381(3) . ?
C71 H71 0.9300 . ?
C71 C72 1.384(4) . ?
C72 H72 0.9300 . ?

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 C1 110.43(4) . 2_657 ?
N2 Mg1 N1 91.42(4) . . ?
N2 Mg1 C1 114.10(4) . 2_657 ?
N3 Mg1 N1 117.99(4) . . ?
N3 Mg1 N2 114.41(4) . . ?
N3 Mg1 C1 107.95(4) . 2_657 ?
N5 Mg2 N6 91.56(4) . . ?
N5 Mg2 C34 113.18(4) . 2_766 ?
N7 Mg2 N5 114.73(4) . . ?
N7 Mg2 N6 117.06(4) . . ?
N7 Mg2 C34 106.81(4) . 2_766 ?
N6 Mg2 C34 113.24(4) . 2_766 ?
C22 N1 Mg1 120.43(7) . . ?
C20 N1 Mg1 121.89(8) . . ?
C20 N1 C22 117.56(9) . . ?
C5 N2 Mg1 120.10(7) . . ?
C17 N2 Mg1 121.62(8) . . ?
C17 N2 C5 117.91(10) . . ?
C1 N4 C3 110.73(10) . . ?
C1 N4 C2 125.84(10) . . ?
C3 N4 C2 123.42(10) . . ?
C53 N5 Mg2 121.76(8) . . ?
C53 N5 C55 119.15(10) . . ?
C55 N5 Mg2 118.85(7) . . ?
C1 N3 Mg1 122.55(8) . . ?
C1 N3 C4 108.28(10) . . ?
C4 N3 Mg1 129.16(8) . . ?
C34 N7 Mg2 124.47(8) . . ?
C34 N7 C37 108.46(10) . . ?
C37 N7 Mg2 127.07(8) . . ?
C34 N8 C36 110.81(10) . . ?
C34 N8 C35 126.03(10) . . ?
C36 N8 C35 123.12(10) . . ?
C38 N6 Mg2 120.21(7) . . ?
C50 N6 Mg2 121.11(8) . . ?
C50 N6 C38 118.25(10) . . ?
N4 C1 Mg1 124.56(8) . 2_657 ?
N3 C1 Mg1 129.39(8) . 2_657 ?
N3 C1 N4 105.98(10) . . ?
C23 C22 N1 120.60(11) . . ?
C23 C22 C30 121.19(11) . . ?
C30 C22 N1 118.20(10) . . ?
C13 C5 N2 118.21(11) . . ?
C6 C5 N2 120.61(11) . . ?
C6 C5 C13 121.15(11) . . ?
N7 C34 Mg2 128.72(8) . 2_766 ?
N7 C34 N8 105.75(10) . . ?
N8 C34 Mg2 125.53(8) . 2_766 ?
N5 C53 C52 123.82(11) . . ?
N5 C53 C54 120.54(11) . . ?
C52 C53 C54 115.64(10) . . ?
C39 C38 N6 120.74(11) . . ?
C39 C38 C46 120.52(11) . . ?
C46 C38 N6 118.65(11) . . ?
N1 C20 C19 124.12(11) . . ?
N1 C20 C21 121.63(11) . . ?
C19 C20 C21 114.25(10) . . ?
N4 C3 H3 127.2 . . ?
C4 C3 N4 105.60(11) . . ?
C4 C3 H3 127.2 . . ?
N6 C50 C52 124.32(11) . . ?
N6 C50 C51 120.81(11) . . ?
C52 C50 C51 114.87(10) . . ?
C63 C55 N5 117.70(11) . . ?
C56 C55 N5 121.48(11) . . ?
C56 C55 C63 120.70(11) . . ?
C5 C13 C14 121.23(11) . . ?
C12 C13 C5 118.34(12) . . ?
C12 C13 C14 120.43(12) . . ?
C38 C39 C40 122.56(11) . . ?
C43 C39 C38 118.64(12) . . ?
C43 C39 C40 118.79(12) . . ?
C5 C6 C7 122.30(11) . . ?
C10 C6 C5 118.17(12) . . ?
C10 C6 C7 119.53(11) . . ?
C22 C23 C24 122.25(11) . . ?
C27 C23 C22 117.80(12) . . ?
C27 C23 C24 119.95(11) . . ?
C55 C63 C64 121.02(11) . . ?
C62 C63 C55 118.27(12) . . ?
C62 C63 C64 120.72(12) . . ?
C22 C30 C31 120.89(11) . . ?
C29 C30 C22 118.50(12) . . ?
C29 C30 C31 120.59(11) . . ?
C38 C46 C47 121.57(11) . . ?
C45 C46 C38 118.53(12) . . ?
C45 C46 C47 119.90(12) . . ?
N3 C4 H4 125.3 . . ?
C3 C4 N3 109.41(11) . . ?
C3 C4 H4 125.3 . . ?
N2 C17 C19 124.23(11) . . ?
N2 C17 C18 120.80(11) . . ?
C19 C17 C18 114.94(10) . . ?
N8 C36 H36 127.2 . . ?
C37 C36 N8 105.60(11) . . ?
C37 C36 H36 127.2 . . ?
C20 C19 H19 115.2 . . ?
C17 C19 C20 129.69(11) . . ?
C17 C19 H19 115.2 . . ?
N7 C37 H37 125.3 . . ?
C36 C37 N7 109.38(11) . . ?
C36 C37 H37 125.3 . . ?
C53 C52 C50 130.13(11) . . ?
C53 C52 H52 114.9 . . ?
C50 C52 H52 114.9 . . ?
C23 C24 H24 107.6 . . ?
C23 C24 C25 111.88(11) . . ?
C23 C24 C26 111.97(11) . . ?
C25 C24 H24 107.6 . . ?
C25 C24 C26 109.83(11) . . ?
C26 C24 H24 107.6 . . ?
N4 C2 H2A 109.5 . . ?
N4 C2 H2B 109.5 . . ?
N4 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C6 C7 H7 107.7 . . ?
C6 C7 C9 111.81(11) . . ?
C6 C7 C8 111.83(11) . . ?
C9 C7 H7 107.7 . . ?
C9 C7 C8 110.03(12) . . ?
C8 C7 H7 107.7 . . ?
C55 C56 C57 122.23(11) . . ?
C60 C56 C55 118.39(12) . . ?
C60 C56 C57 119.38(12) . . ?
C39 C40 H40 107.9 . . ?
C39 C40 C41 111.87(11) . . ?
C39 C40 C42 111.36(11) . . ?
C41 C40 H40 107.9 . . ?
C42 C40 H40 107.9 . . ?
C42 C40 C41 109.77(11) . . ?
C30 C31 H31 107.2 . . ?
C30 C31 C32 112.96(10) . . ?
C30 C31 C33 111.59(11) . . ?
C32 C31 H31 107.2 . . ?
C33 C31 H31 107.2 . . ?
C33 C31 C32 110.36(11) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 C13 120.97(12) . . ?
C11 C12 H12 119.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C30 C29 H29 119.7 . . ?
C28 C29 C30 120.67(12) . . ?
C28 C29 H29 119.7 . . ?
N8 C35 H35A 109.5 . . ?
N8 C35 H35B 109.5 . . ?
N8 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C46 C45 H45 119.4 . . ?
C44 C45 C46 121.12(12) . . ?
C44 C45 H45 119.4 . . ?
C13 C14 H14 107.3 . . ?
C13 C14 C16 112.97(11) . . ?
C13 C14 C15 112.44(11) . . ?
C16 C14 H14 107.3 . . ?
C16 C14 C15 109.29(11) . . ?
C15 C14 H14 107.3 . . ?
C23 C27 H27 119.3 . . ?
C28 C27 C23 121.42(12) . . ?
C28 C27 H27 119.3 . . ?
C63 C64 H64 107.2 . . ?
C63 C64 C66 112.90(11) . . ?
C63 C64 C65 112.67(11) . . ?
C66 C64 H64 107.2 . . ?
C66 C64 C65 109.39(11) . . ?
C65 C64 H64 107.2 . . ?
C6 C10 H10 119.3 . . ?
C11 C10 C6 121.36(12) . . ?
C11 C10 H10 119.3 . . ?
C39 C43 H43 119.5 . . ?
C44 C43 C39 121.07(13) . . ?
C44 C43 H43 119.5 . . ?
C56 C57 H57 107.9 . . ?
C56 C57 C58 111.71(11) . . ?
C56 C57 C59 111.59(12) . . ?
C58 C57 H57 107.9 . . ?
C58 C57 C59 109.61(12) . . ?
C59 C57 H57 107.9 . . ?
C46 C47 H47 107.5 . . ?
C46 C47 C49 112.61(11) . . ?
C46 C47 C48 111.74(13) . . ?
C49 C47 H47 107.5 . . ?
C48 C47 H47 107.5 . . ?
C48 C47 C49 109.72(12) . . ?
C63 C62 H62 119.3 . . ?
C61 C62 C63 121.39(13) . . ?
C61 C62 H62 119.3 . . ?
C29 C28 H28 119.9 . . ?
C27 C28 C29 120.17(12) . . ?
C27 C28 H28 119.9 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 119.95(12) . . ?
C10 C11 H11 120.0 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C56 C60 H60 119.3 . . ?
C61 C60 C56 121.33(13) . . ?
C61 C60 H60 119.3 . . ?
C45 C44 H44 120.0 . . ?
C43 C44 C45 120.09(12) . . ?
C43 C44 H44 120.0 . . ?
C62 C61 H61 120.0 . . ?
C60 C61 C62 119.91(12) . . ?
C60 C61 H61 120.0 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
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 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C69 C68 C67 121.02(15) . . ?
C69 C68 C73 118.20(17) . . ?
C73 C68 C67 120.77(16) . . ?
C68 C69 H69 119.3 . . ?
C70 C69 C68 121.43(18) . . ?
C70 C69 H69 119.3 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C68 C67 H67A 109.5 . . ?
C68 C67 H67B 109.5 . . ?
C68 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C68 C73 H73 119.6 . . ?
C72 C73 C68 120.8(2) . . ?
C72 C73 H73 119.6 . . ?
C69 C70 H70 120.1 . . ?
C69 C70 C71 119.9(2) . . ?
C71 C70 H70 120.1 . . ?
C70 C71 H71 120.1 . . ?
C70 C71 C72 119.8(2) . . ?
C72 C71 H71 120.1 . . ?
C73 C72 H72 120.1 . . ?
C71 C72 C73 119.9(2) . . ?
C71 C72 H72 120.1 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
