# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_sll-180
_database_code_depnum_ccdc_archive 'CCDC 1517245'
_audit_update_record             
;
2016-11-14 deposited with the CCDC.	2020-06-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
'3-sec-butyl-4-methyl-2,3-dihydro-1H-pyrrolo[3,4-b]quinoline-1,9(4H) --dione'
_chemical_name_common            
'3-sec-butyl-4-methyl-2,3-dihydro-1H-pyrrolo[3,4-b]quinoline-1,9(4H) --dione'
_chemical_melting_point          289.5
_chemical_formula_moiety         530.2
_chemical_formula_sum            'C32 H37 Cl Mg N4 O6'
_chemical_formula_weight         633.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1374(6)
_cell_length_b                   11.8740(6)
_cell_length_c                   13.7441(9)
_cell_angle_alpha                84.977(2)
_cell_angle_beta                 82.117(2)
_cell_angle_gamma                72.4380(10)
_cell_volume                     1714.45(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(1)
_cell_measurement_reflns_used    9707
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.4

_exptl_crystal_description       chunk
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             668
_exptl_absorpt_coefficient_mu    0.176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9459
_exptl_absorpt_correction_T_max  0.9690
_exptl_absorpt_process_details   'Higashi, T. (1995)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rolling anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.00
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13318
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         25.01
_reflns_number_total             5938
_reflns_number_gt                4103
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'PROCESS-AUTO  (Rigaku,2006)'
_computing_cell_refinement       'PROCESS-AUTO  (Rigaku,2006)'
_computing_data_reduction        'CrystalStructure (Rigaku,2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep3 for windows (Farrugia,1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_refine_special_details          
;Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger., Twin
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0216P)²+11.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0184(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5938
_refine_ls_number_parameters     410
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.1498
_refine_ls_R_factor_gt           0.1216
_refine_ls_wR_factor_ref         0.2686
_refine_ls_wR_factor_gt          0.2572
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.4521(2) 0.3877(3) 0.85915(18) 0.0710(8) Uani 1 1 d . . .
O2 O 0.5238(4) 0.5563(4) 0.8144(3) 0.0620(12) Uani 1 1 d . . .
O1 O 0.5896(5) 0.3214(5) 0.7154(4) 0.0799(16) Uani 1 1 d . . .
N1 N 0.6766(6) 0.5292(6) 0.4752(4) 0.0643(16) Uani 1 1 d . . .
N2 N 0.5817(5) 0.6870(5) 0.6980(4) 0.0636(15) Uani 1 1 d . . .
H2 H 0.5626 0.7461 0.7350 0.076 Uiso 1 1 calc R . .
C11 C 0.6107(6) 0.5045(6) 0.6465(4) 0.0525(15) Uani 1 1 d . . .
C1 C 0.6174(7) 0.3845(7) 0.6433(5) 0.0627(18) Uani 1 1 d . . .
C10 C 0.5674(6) 0.5815(6) 0.7301(5) 0.0549(16) Uani 1 1 d . . .
C8 C 0.6411(6) 0.5702(6) 0.5660(5) 0.0548(16) Uani 1 1 d . . .
C9 C 0.6327(6) 0.6932(6) 0.5940(5) 0.0587(17) Uani 1 1 d . . .
H9 H 0.5708 0.7523 0.5575 0.070 Uiso 1 1 calc R . .
C2 C 0.6605(7) 0.3374(7) 0.5437(5) 0.0638(18) Uani 1 1 d . . .
C7 C 0.6879(7) 0.4093(7) 0.4628(5) 0.0632(18) Uani 1 1 d . . .
C13 C 0.7598(7) 0.7238(6) 0.5808(5) 0.072(2) Uani 1 1 d DU . .
H13 H 0.7873 0.7275 0.5101 0.086 Uiso 1 1 calc R . .
C6 C 0.7249(8) 0.3631(8) 0.3692(6) 0.082(2) Uani 1 1 d . . .
H6 H 0.7415 0.4109 0.3149 0.099 Uiso 1 1 calc R . .
C3 C 0.6713(8) 0.2179(8) 0.5292(6) 0.081(2) Uani 1 1 d . . .
H3 H 0.6511 0.1698 0.5821 0.097 Uiso 1 1 calc R . .
C12 C 0.6971(9) 0.6075(8) 0.3892(5) 0.086(3) Uani 1 1 d . . .
H12A H 0.6576 0.6884 0.4053 0.129 Uiso 1 1 calc R . .
H12B H 0.6607 0.5902 0.3350 0.129 Uiso 1 1 calc R . .
H12C H 0.7864 0.5948 0.3714 0.129 Uiso 1 1 calc R . .
C14 C 0.8632(7) 0.6286(8) 0.6278(7) 0.104(3) Uani 1 1 d DU . .
H14A H 0.8421 0.6382 0.6980 0.125 Uiso 1 1 calc R . .
H14B H 0.8495 0.5544 0.6158 0.125 Uiso 1 1 calc R . .
C4 C 0.7108(9) 0.1726(9) 0.4391(7) 0.098(3) Uani 1 1 d . . .
H4 H 0.7210 0.0933 0.4306 0.117 Uiso 1 1 calc R . .
C5 C 0.7360(9) 0.2467(10) 0.3591(7) 0.100(3) Uani 1 1 d . . .
H5 H 0.7612 0.2159 0.2972 0.120 Uiso 1 1 calc R . .
C15 C 0.7383(10) 0.8462(7) 0.6177(8) 0.112(3) Uani 1 1 d DU . .
H15A H 0.7098 0.8458 0.6877 0.135 Uiso 1 1 calc R . .
H15B H 0.6721 0.9028 0.5847 0.135 Uiso 1 1 calc R . .
C16 C 0.8568(12) 0.8838(16) 0.5996(16) 0.114(7) Uiso 0.50 1 d PD . .
H16A H 0.9289 0.8166 0.6087 0.137 Uiso 0.50 1 calc PR . .
H16B H 0.8520 0.9425 0.6450 0.137 Uiso 0.50 1 calc PR . .
H16C H 0.8653 0.9165 0.5335 0.137 Uiso 0.50 1 calc PR . .
O3 O 0.2402(4) 0.5099(4) 0.8544(3) 0.0543(11) Uani 1 1 d . . .
O4 O 0.3549(4) 0.2433(4) 0.8406(4) 0.0726(14) Uani 1 1 d . . .
C30 C 0.2393(6) 0.2538(6) 0.8495(5) 0.0559(16) Uani 1 1 d . . .
C21 C 0.1401(5) 0.4803(5) 0.8623(4) 0.0443(13) Uani 1 1 d . . .
C22 C 0.0139(6) 0.5687(5) 0.8758(4) 0.0457(14) Uani 1 1 d . . .
N3 N -0.0914(5) 0.4142(5) 0.8906(4) 0.0507(13) Uani 1 1 d . . .
C27 C -0.0975(6) 0.5347(5) 0.8897(4) 0.0484(14) Uani 1 1 d . . .
C31 C 0.1355(5) 0.3631(5) 0.8591(4) 0.0456(14) Uani 1 1 d . . .
C28 C 0.0242(6) 0.3345(5) 0.8741(4) 0.0459(14) Uani 1 1 d . . .
C26 C -0.2156(6) 0.6201(6) 0.9051(5) 0.0591(17) Uani 1 1 d . . .
H26 H -0.2897 0.5977 0.9164 0.071 Uiso 1 1 calc R . .
C25 C -0.2210(7) 0.7370(7) 0.9035(5) 0.0656(19) Uani 1 1 d . . .
H25 H -0.2998 0.7935 0.9130 0.079 Uiso 1 1 calc R . .
C32 C -0.2073(6) 0.3793(7) 0.9182(6) 0.069(2) Uani 1 1 d . . .
H32A H -0.1856 0.2952 0.9309 0.103 Uiso 1 1 calc R . .
H32B H -0.2595 0.4016 0.8655 0.103 Uiso 1 1 calc R . .
H32C H -0.2529 0.4183 0.9763 0.103 Uiso 1 1 calc R . .
C23 C 0.0041(7) 0.6887(6) 0.8746(5) 0.0564(16) Uani 1 1 d . . .
H23 H 0.0774 0.7124 0.8645 0.068 Uiso 1 1 calc R . .
C24 C -0.1135(7) 0.7736(6) 0.8884(5) 0.068(2) Uani 1 1 d . . .
H24 H -0.1193 0.8535 0.8873 0.081 Uiso 1 1 calc R . .
N4 N 0.1863(5) 0.1651(5) 0.8559(5) 0.0644(16) Uani 1 1 d . . .
H4A H 0.2304 0.0920 0.8531 0.077 Uiso 1 1 calc R . .
C29 C 0.0493(6) 0.2027(6) 0.8679(5) 0.0575(17) Uani 1 1 d . . .
H29 H 0.0176 0.1695 0.9305 0.069 Uiso 1 1 calc R . .
C33 C -0.0074(7) 0.1663(5) 0.7811(5) 0.072(2) Uani 1 1 d DU . .
H33 H -0.1000 0.1926 0.7959 0.087 Uiso 1 1 calc R . .
C34 C 0.0260(10) 0.2262(9) 0.6832(5) 0.104(3) Uani 1 1 d DU . .
H34A H 0.1167 0.1927 0.6661 0.125 Uiso 1 1 calc R . .
H34B H 0.0121 0.3085 0.6957 0.125 Uiso 1 1 calc R . .
C35 C 0.0331(10) 0.0324(6) 0.7772(9) 0.118(4) Uani 1 1 d DU . .
H35A H 0.1232 0.0059 0.7553 0.142 Uiso 1 1 calc R . .
H35B H 0.0206 -0.0008 0.8435 0.142 Uiso 1 1 calc R . .
O5 O 0.5318(5) 0.3297(5) 1.0069(4) 0.0718(14) Uani 1 1 d . . .
H501 H 0.5040 0.3669 1.0567 0.108 Uiso 1 1 d R . .
C36 C -0.034(2) -0.0174(17) 0.7122(13) 0.127(8) Uiso 0.50 1 d PD . .
H36A H -0.1206 -0.0053 0.7401 0.153 Uiso 0.50 1 calc PR . .
H36B H 0.0072 -0.1005 0.7067 0.153 Uiso 0.50 1 calc PR . .
H36C H -0.0319 0.0218 0.6481 0.153 Uiso 0.50 1 calc PR . .
Cl1 Cl 0.2427(5) 0.9093(4) 0.9847(4) 0.1065(17) Uani 0.50 1 d PU . .
Cl2 Cl 0.4262(6) 0.9080(4) 0.8118(5) 0.125(2) Uani 0.50 1 d PU . .
O6 O 0.4152(12) 0.0920(12) 0.6309(10) 0.110(4) Uiso 0.50 1 d P . .
H601 H 0.4279 0.0671 0.5756 0.165 Uiso 0.50 1 d PR . .
H602 H 0.4165 0.0322 0.6664 0.165 Uiso 0.50 1 d PR . .
O7 O 0.6112(19) 0.0571(17) 0.8352(15) 0.182(8) Uiso 0.50 1 d P . .
H702 H 0.6687 0.0901 0.8001 0.273 Uiso 0.50 1 d PR . .
H701 H 0.5791 0.0709 0.7814 0.273 Uiso 0.50 1 d PR . .
C37 C -0.033(3) 0.226(2) 0.593(2) 0.183(12) Uiso 0.50 1 d PD . .
H37A H -0.0246 0.1460 0.5783 0.220 Uiso 0.50 1 calc PR . .
H37B H 0.0076 0.2625 0.5385 0.220 Uiso 0.50 1 calc PR . .
H37C H -0.1218 0.2693 0.6027 0.220 Uiso 0.50 1 calc PR . .
C17 C 1.0039(8) 0.6070(17) 0.609(3) 0.229(17) Uiso 0.50 1 d PD . .
H17A H 1.0355 0.5696 0.5477 0.275 Uiso 0.50 1 calc PR . .
H17B H 1.0436 0.5565 0.6613 0.275 Uiso 0.50 1 calc PR . .
H17C H 1.0229 0.6809 0.6062 0.275 Uiso 0.50 1 calc PR . .


_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 O5 2.295(5) . ?
Mg1 O4 2.335(6) . ?
Mg1 O1 2.363(5) . ?
Mg1 O2 2.375(5) . ?
Mg1 O3 2.374(5) . ?
O2 C10 1.241(7) . ?
O1 C1 1.251(8) . ?
N1 C8 1.343(8) . ?
N1 C7 1.415(9) . ?
N1 C12 1.475(9) . ?
N2 C10 1.340(8) . ?
N2 C9 1.468(8) . ?
N2 H2 0.8600 . ?
C11 C8 1.362(9) . ?
C11 C1 1.409(9) . ?
C11 C10 1.467(9) . ?
C1 C2 1.486(9) . ?
C8 C9 1.515(9) . ?
C9 C13 1.548(9) . ?
C9 H9 0.9800 . ?
C2 C7 1.399(10) . ?
C2 C3 1.417(10) . ?
C7 C6 1.402(10) . ?
C13 C14 1.520(2) . ?
C13 C15 1.520(2) . ?
C13 H13 0.9800 . ?
C6 C5 1.368(12) . ?
C6 H6 0.9300 . ?
C3 C4 1.357(11) . ?
C3 H3 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C14 C17 1.499(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C4 C5 1.399(13) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C15 C16 1.500(2) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
O3 C21 1.254(7) . ?
O4 C30 1.245(8) . ?
C30 N4 1.345(8) . ?
C30 C31 1.456(8) . ?
C21 C31 1.413(8) . ?
C21 C22 1.478(8) . ?
C22 C23 1.395(8) . ?
C22 C27 1.401(8) . ?
N3 C28 1.352(8) . ?
N3 C27 1.411(8) . ?
N3 C32 1.463(8) . ?
C27 C26 1.400(9) . ?
C31 C28 1.367(8) . ?
C28 C29 1.513(8) . ?
C26 C25 1.369(10) . ?
C26 H26 0.9300 . ?
C25 C24 1.377(10) . ?
C25 H25 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C23 C24 1.391(9) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
N4 C29 1.445(8) . ?
N4 H4A 0.8600 . ?
C29 C33 1.572(9) . ?
C29 H29 0.9800 . ?
C33 C35 1.520(2) . ?
C33 C34 1.520(2) . ?
C33 H33 0.9800 . ?
C34 C37 1.49(3) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.501(2) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
O5 H501 0.8204 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
O6 H601 0.8178 . ?
O6 H602 0.8235 . ?
O7 H702 0.9104 . ?
O7 H701 0.8467 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 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
O5 Mg1 O4 102.4(2) . . ?
O5 Mg1 O1 117.1(2) . . ?
O4 Mg1 O1 87.8(2) . . ?
O5 Mg1 O2 100.7(2) . . ?
O4 Mg1 O2 156.9(2) . . ?
O1 Mg1 O2 80.27(18) . . ?
O5 Mg1 O3 120.32(19) . . ?
O4 Mg1 O3 80.65(17) . . ?
O1 Mg1 O3 122.5(2) . . ?
O2 Mg1 O3 89.15(18) . . ?
C10 O2 Mg1 124.7(5) . . ?
C1 O1 Mg1 126.6(5) . . ?
C8 N1 C7 118.3(6) . . ?
C8 N1 C12 121.5(7) . . ?
C7 N1 C12 120.1(6) . . ?
C10 N2 C9 114.2(6) . . ?
C10 N2 H2 122.9 . . ?
C9 N2 H2 122.9 . . ?
C8 C11 C1 122.9(6) . . ?
C8 C11 C10 108.3(6) . . ?
C1 C11 C10 128.8(6) . . ?
O1 C1 C11 124.9(6) . . ?
O1 C1 C2 121.7(7) . . ?
C11 C1 C2 113.4(6) . . ?
O2 C10 N2 125.6(6) . . ?
O2 C10 C11 127.6(6) . . ?
N2 C10 C11 106.8(5) . . ?
N1 C8 C11 124.0(7) . . ?
N1 C8 C9 125.4(6) . . ?
C11 C8 C9 110.6(6) . . ?
N2 C9 C13 111.8(6) . . ?
N2 C9 C8 99.8(5) . . ?
C13 C9 C8 115.5(6) . . ?
N2 C9 H9 109.8 . . ?
C13 C9 H9 109.8 . . ?
C8 C9 H9 109.8 . . ?
C7 C2 C3 118.8(7) . . ?
C7 C2 C1 121.5(7) . . ?
C3 C2 C1 119.7(7) . . ?
C6 C7 N1 120.0(7) . . ?
C6 C7 C2 120.2(7) . . ?
N1 C7 C2 119.9(6) . . ?
C9 C13 C14 112.0(6) . . ?
C9 C13 C15 109.6(6) . . ?
C14 C13 C15 113.3(8) . . ?
C9 C13 H13 107.2 . . ?
C14 C13 H13 107.2 . . ?
C15 C13 H13 107.2 . . ?
C5 C6 C7 118.9(8) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C4 C3 C2 120.9(9) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C17 C14 C13 128.4(13) . . ?
C17 C14 H14A 105.2 . . ?
C13 C14 H14A 105.2 . . ?
C17 C14 H14B 105.2 . . ?
C13 C14 H14B 105.2 . . ?
H14A C14 H14B 105.9 . . ?
C3 C4 C5 119.1(9) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C6 C5 C4 122.1(8) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C13 C15 C16 111.7(10) . . ?
C13 C15 H15A 109.3 . . ?
C16 C15 H15A 109.3 . . ?
C13 C15 H15B 109.3 . . ?
C16 C15 H15B 109.3 . . ?
H15A C15 H15B 107.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C21 O3 Mg1 128.8(4) . . ?
C30 O4 Mg1 127.7(4) . . ?
O4 C30 N4 126.2(6) . . ?
O4 C30 C31 127.0(6) . . ?
N4 C30 C31 106.7(6) . . ?
O3 C21 C31 124.7(6) . . ?
O3 C21 C22 121.5(5) . . ?
C31 C21 C22 113.8(5) . . ?
C23 C22 C27 118.7(6) . . ?
C23 C22 C21 120.0(6) . . ?
C27 C22 C21 121.3(5) . . ?
C28 N3 C27 117.8(5) . . ?
C28 N3 C32 122.6(6) . . ?
C27 N3 C32 119.4(5) . . ?
C26 C27 C22 120.1(6) . . ?
C26 C27 N3 119.5(6) . . ?
C22 C27 N3 120.4(5) . . ?
C28 C31 C21 122.4(5) . . ?
C28 C31 C30 108.1(5) . . ?
C21 C31 C30 129.3(6) . . ?
N3 C28 C31 124.1(6) . . ?
N3 C28 C29 125.5(5) . . ?
C31 C28 C29 110.4(5) . . ?
C25 C26 C27 119.3(7) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
C26 C25 C24 122.1(7) . . ?
C26 C25 H25 119.0 . . ?
C24 C25 H25 119.0 . . ?
N3 C32 H32A 109.5 . . ?
N3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C22 C23 C24 121.1(7) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C25 C24 C23 118.7(7) . . ?
C25 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
C30 N4 C29 114.6(5) . . ?
C30 N4 H4A 122.7 . . ?
C29 N4 H4A 122.7 . . ?
N4 C29 C28 100.1(5) . . ?
N4 C29 C33 112.5(6) . . ?
C28 C29 C33 114.6(5) . . ?
N4 C29 H29 109.7 . . ?
C28 C29 H29 109.7 . . ?
C33 C29 H29 109.7 . . ?
C35 C33 C34 112.2(8) . . ?
C35 C33 C29 109.8(6) . . ?
C34 C33 C29 112.5(6) . . ?
C35 C33 H33 107.4 . . ?
C34 C33 H33 107.4 . . ?
C29 C33 H33 107.4 . . ?
C33 C34 C37 124.0(11) . . ?
C33 C34 H34A 106.3 . . ?
C37 C34 H34A 106.3 . . ?
C33 C34 H34B 106.3 . . ?
C37 C34 H34B 106.3 . . ?
H34A C34 H34B 106.4 . . ?
C36 C35 C33 116.2(11) . . ?
C36 C35 H35A 108.2 . . ?
C33 C35 H35A 108.2 . . ?
C36 C35 H35B 108.2 . . ?
C33 C35 H35B 108.2 . . ?
H35A C35 H35B 107.4 . . ?
Mg1 O5 H501 123.1 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
H601 O6 H602 102.7 . . ?
H702 O7 H701 82.0 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 Mg1 O2 C10 138.8(5) . . . . ?
O4 Mg1 O2 C10 -37.1(8) . . . . ?
O1 Mg1 O2 C10 22.8(5) . . . . ?
O3 Mg1 O2 C10 -100.5(5) . . . . ?
O5 Mg1 O1 C1 -125.0(6) . . . . ?
O4 Mg1 O1 C1 132.2(6) . . . . ?
O2 Mg1 O1 C1 -27.9(6) . . . . ?
O3 Mg1 O1 C1 54.7(7) . . . . ?
Mg1 O1 C1 C11 24.0(11) . . . . ?
Mg1 O1 C1 C2 -155.3(5) . . . . ?
C8 C11 C1 O1 -179.5(7) . . . . ?
C10 C11 C1 O1 -2.3(12) . . . . ?
C8 C11 C1 C2 -0.1(10) . . . . ?
C10 C11 C1 C2 177.1(6) . . . . ?
Mg1 O2 C10 N2 164.0(5) . . . . ?
Mg1 O2 C10 C11 -14.8(9) . . . . ?
C9 N2 C10 O2 -178.5(6) . . . . ?
C9 N2 C10 C11 0.5(8) . . . . ?
C8 C11 C10 O2 174.9(7) . . . . ?
C1 C11 C10 O2 -2.6(12) . . . . ?
C8 C11 C10 N2 -4.1(7) . . . . ?
C1 C11 C10 N2 178.4(7) . . . . ?
C7 N1 C8 C11 -2.4(10) . . . . ?
C12 N1 C8 C11 174.3(7) . . . . ?
C7 N1 C8 C9 175.7(6) . . . . ?
C12 N1 C8 C9 -7.6(11) . . . . ?
C1 C11 C8 N1 2.0(11) . . . . ?
C10 C11 C8 N1 -175.7(6) . . . . ?
C1 C11 C8 C9 -176.3(6) . . . . ?
C10 C11 C8 C9 6.0(8) . . . . ?
C10 N2 C9 C13 -119.8(6) . . . . ?
C10 N2 C9 C8 2.9(7) . . . . ?
N1 C8 C9 N2 176.3(6) . . . . ?
C11 C8 C9 N2 -5.4(7) . . . . ?
N1 C8 C9 C13 -63.6(9) . . . . ?
C11 C8 C9 C13 114.6(6) . . . . ?
O1 C1 C2 C7 178.1(7) . . . . ?
C11 C1 C2 C7 -1.3(10) . . . . ?
O1 C1 C2 C3 -0.4(11) . . . . ?
C11 C1 C2 C3 -179.8(7) . . . . ?
C8 N1 C7 C6 -180.0(7) . . . . ?
C12 N1 C7 C6 3.3(11) . . . . ?
C8 N1 C7 C2 0.8(10) . . . . ?
C12 N1 C7 C2 -175.9(7) . . . . ?
C3 C2 C7 C6 0.2(11) . . . . ?
C1 C2 C7 C6 -178.2(7) . . . . ?
C3 C2 C7 N1 179.4(7) . . . . ?
C1 C2 C7 N1 1.0(11) . . . . ?
N2 C9 C13 C14 63.4(8) . . . . ?
C8 C9 C13 C14 -49.8(8) . . . . ?
N2 C9 C13 C15 -63.2(8) . . . . ?
C8 C9 C13 C15 -176.4(7) . . . . ?
N1 C7 C6 C5 179.5(8) . . . . ?
C2 C7 C6 C5 -1.3(13) . . . . ?
C7 C2 C3 C4 1.7(13) . . . . ?
C1 C2 C3 C4 -179.8(8) . . . . ?
C9 C13 C14 C17 161.7(18) . . . . ?
C15 C13 C14 C17 -74(2) . . . . ?
C2 C3 C4 C5 -2.6(15) . . . . ?
C7 C6 C5 C4 0.5(15) . . . . ?
C3 C4 C5 C6 1.5(16) . . . . ?
C9 C13 C15 C16 -175.7(11) . . . . ?
C14 C13 C15 C16 58.4(14) . . . . ?
O5 Mg1 O3 C21 -85.4(5) . . . . ?
O4 Mg1 O3 C21 13.6(5) . . . . ?
O1 Mg1 O3 C21 94.8(5) . . . . ?
O2 Mg1 O3 C21 172.7(5) . . . . ?
O5 Mg1 O4 C30 106.7(6) . . . . ?
O1 Mg1 O4 C30 -136.0(6) . . . . ?
O2 Mg1 O4 C30 -77.5(8) . . . . ?
O3 Mg1 O4 C30 -12.5(6) . . . . ?
Mg1 O4 C30 N4 -167.2(5) . . . . ?
Mg1 O4 C30 C31 10.0(11) . . . . ?
Mg1 O3 C21 C31 -11.5(8) . . . . ?
Mg1 O3 C21 C22 168.7(4) . . . . ?
O3 C21 C22 C23 3.5(9) . . . . ?
C31 C21 C22 C23 -176.4(5) . . . . ?
O3 C21 C22 C27 -176.6(6) . . . . ?
C31 C21 C22 C27 3.5(8) . . . . ?
C23 C22 C27 C26 -2.0(9) . . . . ?
C21 C22 C27 C26 178.1(5) . . . . ?
C23 C22 C27 N3 179.6(5) . . . . ?
C21 C22 C27 N3 -0.3(9) . . . . ?
C28 N3 C27 C26 179.1(6) . . . . ?
C32 N3 C27 C26 -6.6(9) . . . . ?
C28 N3 C27 C22 -2.5(8) . . . . ?
C32 N3 C27 C22 171.9(6) . . . . ?
O3 C21 C31 C28 175.9(6) . . . . ?
C22 C21 C31 C28 -4.3(8) . . . . ?
O3 C21 C31 C30 1.9(10) . . . . ?
C22 C21 C31 C30 -178.2(6) . . . . ?
O4 C30 C31 C28 -175.7(7) . . . . ?
N4 C30 C31 C28 1.9(7) . . . . ?
O4 C30 C31 C21 -1.1(11) . . . . ?
N4 C30 C31 C21 176.5(6) . . . . ?
C27 N3 C28 C31 1.8(9) . . . . ?
C32 N3 C28 C31 -172.3(6) . . . . ?
C27 N3 C28 C29 -177.2(6) . . . . ?
C32 N3 C28 C29 8.6(9) . . . . ?
C21 C31 C28 N3 1.8(9) . . . . ?
C30 C31 C28 N3 176.9(6) . . . . ?
C21 C31 C28 C29 -179.0(6) . . . . ?
C30 C31 C28 C29 -4.0(7) . . . . ?
C22 C27 C26 C25 2.0(9) . . . . ?
N3 C27 C26 C25 -179.6(6) . . . . ?
C27 C26 C25 C24 -0.8(11) . . . . ?
C27 C22 C23 C24 0.9(9) . . . . ?
C21 C22 C23 C24 -179.2(6) . . . . ?
C26 C25 C24 C23 -0.2(11) . . . . ?
C22 C23 C24 C25 0.2(10) . . . . ?
O4 C30 N4 C29 178.7(7) . . . . ?
C31 C30 N4 C29 1.1(8) . . . . ?
C30 N4 C29 C28 -3.2(8) . . . . ?
C30 N4 C29 C33 118.9(6) . . . . ?
N3 C28 C29 N4 -176.5(6) . . . . ?
C31 C28 C29 N4 4.3(7) . . . . ?
N3 C28 C29 C33 62.8(8) . . . . ?
C31 C28 C29 C33 -116.3(6) . . . . ?
N4 C29 C33 C35 61.8(8) . . . . ?
C28 C29 C33 C35 175.3(7) . . . . ?
N4 C29 C33 C34 -63.9(8) . . . . ?
C28 C29 C33 C34 49.6(9) . . . . ?
C35 C33 C34 C37 67.3(18) . . . . ?
C29 C33 C34 C37 -168.3(16) . . . . ?
C34 C33 C35 C36 -66.2(14) . . . . ?
C29 C33 C35 C36 168.0(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         1.052
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.091
_chemical_compound_source        separation
_chemical_properties_physical    ', Heat-sensitive'
_exptl_crystal_preparation       ', Magnetic properties'
