# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2018

####################################################################### 
# 
# 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_12345_a
_database_code_depnum_ccdc_archive 'CCDC 1814209'
_audit_update_record             
;
2018-01-02 deposited with the CCDC.
2018-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H43 I Mg N2 O'
_chemical_formula_sum            'C29 H43 I Mg N2 O'
_chemical_formula_weight         586.86

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.4477(15)
_cell_length_b                   11.883(2)
_cell_length_c                   15.889(3)
_cell_angle_alpha                97.790(4)
_cell_angle_beta                 90.120(4)
_cell_angle_gamma                96.968(4)
_cell_volume                     1568.3(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    6649
_cell_measurement_theta_min      2.309
_cell_measurement_theta_max      28.275

_exptl_crystal_description       PLATE
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_F_000             608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    1.062
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'FINE-FOCUS SEALED TUBE'
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON'
_diffrn_measurement_method       'PHI AND OMEGA SCANS'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12634
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.309
_diffrn_reflns_theta_max         27.876
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7492
_reflns_number_gt                5444
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0599P)²+1.2471P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7455
_refine_ls_number_parameters     317
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_ref         0.1345
_refine_ls_wR_factor_gt          0.1217
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.65153(3) 0.82803(2) 0.91550(2) 0.06364(12) Uani 1 1 d . . . . .
C1 C 0.5331(7) 0.4476(3) 0.6346(3) 0.0788(15) Uani 1 1 d . . . . .
H1A H 0.4351 0.3989 0.6199 0.118 Uiso 1 1 calc R U . . .
H1B H 0.5891 0.4182 0.6778 0.118 Uiso 1 1 calc R U . . .
H1C H 0.5980 0.4499 0.5852 0.118 Uiso 1 1 calc R U . . .
O1 O 0.2219(3) 0.7921(2) 0.86136(17) 0.0556(6) Uani 1 1 d . . . . .
N1 N 0.4341(3) 0.8192(2) 0.68405(16) 0.0366(6) Uani 1 1 d . . . . .
Mg1 Mg 0.41994(13) 0.75295(8) 0.79670(6) 0.0352(2) Uani 1 1 d . . . . .
N2 N 0.4204(4) 0.5876(2) 0.74034(18) 0.0481(7) Uani 1 1 d . . . . .
C2 C 0.4967(5) 0.5682(3) 0.6677(2) 0.0503(9) Uani 1 1 d . . . . .
C6 C 0.3651(4) 0.9214(3) 0.6718(2) 0.0401(7) Uani 1 1 d . . . . .
C5 C 0.5463(6) 0.8208(4) 0.5402(3) 0.0651(11) Uani 1 1 d . . . . .
H5A H 0.6289 0.7847 0.5099 0.098 Uiso 1 1 calc R U . . .
H5B H 0.5825 0.9005 0.5568 0.098 Uiso 1 1 calc R U . . .
H5C H 0.4531 0.8131 0.5043 0.098 Uiso 1 1 calc R U . . .
C4 C 0.5057(4) 0.7640(3) 0.6191(2) 0.0416(7) Uani 1 1 d . . . . .
C3 C 0.5465(5) 0.6527(3) 0.6158(2) 0.0485(8) Uani 1 1 d . . . . .
H3 H 0.6166 0.6314 0.5732 0.058 Uiso 1 1 calc R U . . .
C9 C 0.2212(6) 1.1148(4) 0.6509(3) 0.0746(13) Uani 1 1 d . . . . .
H9 H 0.1734 1.1796 0.6440 0.090 Uiso 1 1 calc R U . . .
C8 C 0.3694(6) 1.1260(3) 0.6896(3) 0.0616(10) Uani 1 1 d . . . . .
H8 H 0.4198 1.1990 0.7090 0.074 Uiso 1 1 calc R U . . .
C7 C 0.4463(4) 1.0312(3) 0.7006(2) 0.0468(8) Uani 1 1 d . . . . .
C10 C 0.1446(5) 1.0081(4) 0.6226(3) 0.0679(12) Uani 1 1 d . . . . .
H10 H 0.0458 1.0014 0.5953 0.081 Uiso 1 1 calc R U . . .
C11 C 0.2115(5) 0.9087(3) 0.6339(2) 0.0529(9) Uani 1 1 d . . . . .
C12 C 0.1156(5) 0.7929(4) 0.6079(3) 0.0708(12) Uani 1 1 d . . . . .
H12 H 0.1819 0.7347 0.6203 0.085 Uiso 1 1 calc R U . . .
C13 C -0.0361(7) 0.7778(6) 0.6600(5) 0.119(2) Uani 1 1 d . . . . .
H13A H -0.1057 0.8320 0.6480 0.178 Uiso 1 1 calc R U . . .
H13B H -0.0083 0.7904 0.7194 0.178 Uiso 1 1 calc R U . . .
H13C H -0.0894 0.7015 0.6452 0.178 Uiso 1 1 calc R U . . .
C14 C 0.0736(12) 0.7693(8) 0.5128(5) 0.152(4) Uani 1 1 d . . . . .
H14A H 0.1699 0.7716 0.4808 0.229 Uiso 1 1 calc R U . . .
H14B H 0.0114 0.8265 0.4980 0.229 Uiso 1 1 calc R U . . .
H14C H 0.0132 0.6951 0.5000 0.229 Uiso 1 1 calc R U . . .
C15 C 0.6131(5) 1.0486(3) 0.7400(3) 0.0571(10) Uani 1 1 d . . . . .
H15 H 0.6426 0.9733 0.7476 0.068 Uiso 1 1 calc R U . . .
C16 C 0.7348(7) 1.1026(5) 0.6798(4) 0.0972(18) Uani 1 1 d . . . . .
H16A H 0.7275 1.0565 0.6251 0.146 Uiso 1 1 calc R U . . .
H16B H 0.8406 1.1066 0.7031 0.146 Uiso 1 1 calc R U . . .
H16C H 0.7117 1.1783 0.6739 0.146 Uiso 1 1 calc R U . . .
C17 C 0.6230(7) 1.1226(4) 0.8270(3) 0.0839(15) Uani 1 1 d . . . . .
H17A H 0.6017 1.1985 0.8205 0.126 Uiso 1 1 calc R U . . .
H17B H 0.7279 1.1258 0.8513 0.126 Uiso 1 1 calc R U . . .
H17C H 0.5456 1.0899 0.8638 0.126 Uiso 1 1 calc R U . . .
C18 C 0.3525(7) 0.4910(3) 0.7810(3) 0.0683(13) Uani 1 1 d . . . . .
C19 C 0.4456(9) 0.4540(4) 0.8449(3) 0.092(2) Uani 1 1 d . . . . .
C20 C 0.3682(15) 0.3698(6) 0.8897(4) 0.136(4) Uani 1 1 d . . . . .
H20 H 0.4238 0.3437 0.9322 0.163 Uiso 1 1 calc R U . . .
C21 C 0.2124(16) 0.3254(6) 0.8721(6) 0.151(5) Uani 1 1 d . . . . .
H21 H 0.1642 0.2711 0.9040 0.181 Uiso 1 1 calc R U . . .
C22 C 0.1250(11) 0.3590(5) 0.8083(6) 0.129(3) Uani 1 1 d . . . . .
H22 H 0.0201 0.3267 0.7965 0.155 Uiso 1 1 calc R U . . .
C23 C 0.1986(8) 0.4438(4) 0.7613(4) 0.0901(17) Uani 1 1 d . U . . .
C24 C 0.1095(8) 0.4777(5) 0.6894(5) 0.117(2) Uani 1 1 d . U . . .
H24A H 0.1738 0.4734 0.6396 0.175 Uiso 1 1 calc R U . . .
H24B H 0.0852 0.5547 0.7042 0.175 Uiso 1 1 calc R U . . .
H24C H 0.0122 0.4270 0.6782 0.175 Uiso 1 1 calc R U . . .
C25 C 0.6186(10) 0.4964(5) 0.8626(4) 0.114(3) Uani 1 1 d . . . . .
H25A H 0.6788 0.4324 0.8589 0.172 Uiso 1 1 calc R U . . .
H25B H 0.6312 0.5386 0.9186 0.172 Uiso 1 1 calc R U . . .
H25C H 0.6566 0.5452 0.8216 0.172 Uiso 1 1 calc R U . . .
C26 C 0.1424(12) 0.6589(6) 0.9613(5) 0.138(3) Uani 1 1 d . . . . .
H26A H 0.0617 0.5982 0.9711 0.207 Uiso 1 1 calc R U . . .
H26B H 0.1521 0.7170 1.0099 0.207 Uiso 1 1 calc R U . . .
H26C H 0.2426 0.6291 0.9519 0.207 Uiso 1 1 calc R U . . .
C27 C 0.0978(6) 0.7087(5) 0.8860(4) 0.0882(16) Uani 1 1 d . . . . .
H27A H 0.0737 0.6478 0.8390 0.106 Uiso 1 1 calc R U . . .
H27B H 0.0019 0.7450 0.8979 0.106 Uiso 1 1 calc R U . . .
C28 C 0.2214(7) 0.9063(4) 0.9101(4) 0.0868(16) Uani 1 1 d . . . . .
H28A H 0.3293 0.9456 0.9135 0.104 Uiso 1 1 calc R U . . .
H28B H 0.1880 0.8979 0.9675 0.104 Uiso 1 1 calc R U . . .
C29 C 0.1150(7) 0.9778(4) 0.8728(4) 0.0843(15) Uani 1 1 d . . . . .
H29A H 0.1520 0.9914 0.8175 0.126 Uiso 1 1 calc R U . . .
H29B H 0.1157 1.0496 0.9088 0.126 Uiso 1 1 calc R U . . .
H29C H 0.0083 0.9387 0.8678 0.126 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Mg1 2.7001(11) . ?
C1 C2 1.526(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
O1 C27 1.446(6) . ?
O1 C28 1.469(5) . ?
O1 Mg1 2.034(3) . ?
N1 C4 1.333(4) . ?
N1 C6 1.445(4) . ?
N1 Mg1 2.049(3) . ?
Mg1 N2 2.046(3) . ?
N2 C2 1.329(5) . ?
N2 C18 1.451(5) . ?
C2 C3 1.410(5) . ?
C6 C11 1.413(5) . ?
C6 C7 1.415(5) . ?
C5 C4 1.523(5) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C4 C3 1.401(5) . ?
C3 H3 0.9300 . ?
C9 C10 1.369(7) . ?
C9 C8 1.377(7) . ?
C9 H9 0.9300 . ?
C8 C7 1.397(5) . ?
C8 H8 0.9300 . ?
C7 C15 1.520(5) . ?
C10 C11 1.402(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.515(6) . ?
C12 C13 1.532(8) . ?
C12 C14 1.532(8) . ?
C12 H12 0.9800 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C17 1.531(6) . ?
C15 C16 1.547(7) . ?
C15 H15 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C23 1.369(8) . ?
C18 C19 1.430(8) . ?
C19 C20 1.403(9) . ?
C19 C25 1.500(9) . ?
C20 C21 1.371(14) . ?
C20 H20 0.9300 . ?
C21 C22 1.382(13) . ?
C21 H21 0.9300 . ?
C22 C23 1.420(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.493(9) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.472(9) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.484(8) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C27 O1 C28 113.0(4) . . ?
C27 O1 Mg1 124.6(3) . . ?
C28 O1 Mg1 119.6(3) . . ?
C4 N1 C6 119.0(3) . . ?
C4 N1 Mg1 118.6(2) . . ?
C6 N1 Mg1 122.4(2) . . ?
O1 Mg1 N2 117.35(13) . . ?
O1 Mg1 N1 111.44(12) . . ?
N2 Mg1 N1 94.06(11) . . ?
O1 Mg1 I1 101.43(9) . . ?
N2 Mg1 I1 115.23(10) . . ?
N1 Mg1 I1 118.26(8) . . ?
C2 N2 C18 119.1(3) . . ?
C2 N2 Mg1 118.8(2) . . ?
C18 N2 Mg1 121.9(2) . . ?
N2 C2 C3 124.4(3) . . ?
N2 C2 C1 120.1(3) . . ?
C3 C2 C1 115.5(4) . . ?
C11 C6 C7 120.9(3) . . ?
C11 C6 N1 118.2(3) . . ?
C7 C6 N1 120.8(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C4 C3 124.8(3) . . ?
N1 C4 C5 120.2(3) . . ?
C3 C4 C5 115.0(3) . . ?
C4 C3 C2 129.4(3) . . ?
C4 C3 H3 115.3 . . ?
C2 C3 H3 115.3 . . ?
C10 C9 C8 119.8(4) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C8 C7 122.0(4) . . ?
C9 C8 H8 119.0 . . ?
C7 C8 H8 119.0 . . ?
C8 C7 C6 117.6(4) . . ?
C8 C7 C15 119.9(3) . . ?
C6 C7 C15 122.5(3) . . ?
C9 C10 C11 121.6(4) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C10 C11 C6 118.0(4) . . ?
C10 C11 C12 119.4(4) . . ?
C6 C11 C12 122.6(3) . . ?
C11 C12 C13 111.7(5) . . ?
C11 C12 C14 113.0(5) . . ?
C13 C12 C14 110.1(5) . . ?
C11 C12 H12 107.2 . . ?
C13 C12 H12 107.2 . . ?
C14 C12 H12 107.2 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 C17 112.6(4) . . ?
C7 C15 C16 110.4(4) . . ?
C17 C15 C16 109.6(4) . . ?
C7 C15 H15 108.0 . . ?
C17 C15 H15 108.0 . . ?
C16 C15 H15 108.0 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 122.3(5) . . ?
C23 C18 N2 119.2(4) . . ?
C19 C18 N2 118.3(5) . . ?
C20 C19 C18 116.3(8) . . ?
C20 C19 C25 120.1(7) . . ?
C18 C19 C25 123.6(5) . . ?
C21 C20 C19 121.4(8) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C20 C21 C22 121.9(7) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C21 C22 C23 118.6(8) . . ?
C21 C22 H22 120.7 . . ?
C23 C22 H22 120.7 . . ?
C18 C23 C22 119.4(7) . . ?
C18 C23 C24 120.9(5) . . ?
C22 C23 C24 119.7(7) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C19 C25 H25A 109.5 . . ?
C19 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C19 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O1 C27 C26 112.8(6) . . ?
O1 C27 H27A 109.0 . . ?
C26 C27 H27A 109.0 . . ?
O1 C27 H27B 109.0 . . ?
C26 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
O1 C28 C29 113.5(4) . . ?
O1 C28 H28A 108.9 . . ?
C29 C28 H28A 108.9 . . ?
O1 C28 H28B 108.9 . . ?
C29 C28 H28B 108.9 . . ?
H28A C28 H28B 107.7 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

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
C18 N2 C2 C3 170.0(4) . . . . ?
Mg1 N2 C2 C3 -15.4(5) . . . . ?
C18 N2 C2 C1 -8.8(6) . . . . ?
Mg1 N2 C2 C1 165.7(3) . . . . ?
C4 N1 C6 C11 82.1(4) . . . . ?
Mg1 N1 C6 C11 -95.9(3) . . . . ?
C4 N1 C6 C7 -100.7(4) . . . . ?
Mg1 N1 C6 C7 81.3(3) . . . . ?
C6 N1 C4 C3 -165.5(3) . . . . ?
Mg1 N1 C4 C3 12.6(4) . . . . ?
C6 N1 C4 C5 13.3(5) . . . . ?
Mg1 N1 C4 C5 -168.6(3) . . . . ?
N1 C4 C3 C2 14.0(6) . . . . ?
C5 C4 C3 C2 -164.8(4) . . . . ?
N2 C2 C3 C4 -12.4(6) . . . . ?
C1 C2 C3 C4 166.5(4) . . . . ?
C10 C9 C8 C7 0.6(7) . . . . ?
C9 C8 C7 C6 -1.1(6) . . . . ?
C9 C8 C7 C15 177.1(4) . . . . ?
C11 C6 C7 C8 -0.4(5) . . . . ?
N1 C6 C7 C8 -177.5(3) . . . . ?
C11 C6 C7 C15 -178.6(3) . . . . ?
N1 C6 C7 C15 4.3(5) . . . . ?
C8 C9 C10 C11 1.6(7) . . . . ?
C9 C10 C11 C6 -3.1(6) . . . . ?
C9 C10 C11 C12 174.9(4) . . . . ?
C7 C6 C11 C10 2.4(5) . . . . ?
N1 C6 C11 C10 179.6(3) . . . . ?
C7 C6 C11 C12 -175.5(4) . . . . ?
N1 C6 C11 C12 1.7(5) . . . . ?
C10 C11 C12 C13 -63.1(6) . . . . ?
C6 C11 C12 C13 114.8(5) . . . . ?
C10 C11 C12 C14 61.7(7) . . . . ?
C6 C11 C12 C14 -120.4(6) . . . . ?
C8 C7 C15 C17 55.3(5) . . . . ?
C6 C7 C15 C17 -126.5(4) . . . . ?
C8 C7 C15 C16 -67.6(5) . . . . ?
C6 C7 C15 C16 110.6(4) . . . . ?
C2 N2 C18 C23 -90.3(5) . . . . ?
Mg1 N2 C18 C23 95.3(4) . . . . ?
C2 N2 C18 C19 94.1(5) . . . . ?
Mg1 N2 C18 C19 -80.3(5) . . . . ?
C23 C18 C19 C20 -3.0(7) . . . . ?
N2 C18 C19 C20 172.5(4) . . . . ?
C23 C18 C19 C25 174.3(5) . . . . ?
N2 C18 C19 C25 -10.3(7) . . . . ?
C18 C19 C20 C21 0.6(9) . . . . ?
C25 C19 C20 C21 -176.8(6) . . . . ?
C19 C20 C21 C22 1.5(12) . . . . ?
C20 C21 C22 C23 -1.4(11) . . . . ?
C19 C18 C23 C22 3.2(7) . . . . ?
N2 C18 C23 C22 -172.2(4) . . . . ?
C19 C18 C23 C24 -174.9(5) . . . . ?
N2 C18 C23 C24 9.7(7) . . . . ?
C21 C22 C23 C18 -1.0(9) . . . . ?
C21 C22 C23 C24 177.1(6) . . . . ?
C28 O1 C27 C26 -82.9(6) . . . . ?
Mg1 O1 C27 C26 78.1(6) . . . . ?
C27 O1 C28 C29 -87.5(6) . . . . ?
Mg1 O1 C28 C29 110.4(4) . . . . ?

_refine_diff_density_max         1.052
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.074



####################################################################### 
# 
# 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_1111_a
_database_code_depnum_ccdc_archive 'CCDC 1814212'
_audit_update_record             
;
2018-01-02 deposited with the CCDC.
2018-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H33 Mg N2'
_chemical_formula_sum            'C25 H33 Mg N2'
_chemical_formula_weight         385.84

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

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

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

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

_cell_length_a                   12.5799(11)
_cell_length_b                   19.2069(16)
_cell_length_c                   20.3357(17)
_cell_angle_alpha                90
_cell_angle_beta                 102.473(2)
_cell_angle_gamma                90
_cell_volume                     4797.6(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    9929
_cell_measurement_theta_min      2.3095
_cell_measurement_theta_max      26.9995

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.068
_exptl_crystal_F_000             1672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.085
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'FINE-FOCUS SEALED TUBE'
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON'
_diffrn_measurement_method       'PHI AND OMEGA SCANS'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37804
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.968
_diffrn_reflns_theta_max         27.006
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10485
_reflns_number_gt                7930
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1060P)²+3.5076P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10461
_refine_ls_number_parameters     521
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0641
_refine_ls_wR_factor_ref         0.1988
_refine_ls_wR_factor_gt          0.1810
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.42037(5) 0.32489(4) 0.50675(3) 0.02675(18) Uani 1 1 d . . . . .
C1 C 0.48169(19) 0.49683(13) 0.37716(13) 0.0405(6) Uani 1 1 d . . . . .
H1A H 0.4564 0.4798 0.3310 0.061 Uiso 1 1 calc R U . . .
H1B H 0.5503 0.5222 0.3807 0.061 Uiso 1 1 calc R U . . .
H1C H 0.4268 0.5281 0.3887 0.061 Uiso 1 1 calc R U . . .
N1 N 0.41621(13) 0.39548(9) 0.43105(9) 0.0280(4) Uani 1 1 d . . . . .
Mg2 Mg 0.25073(5) 0.26356(4) 0.55816(4) 0.03055(19) Uani 1 1 d . . . . .
C2 C 0.49935(16) 0.43600(11) 0.42509(11) 0.0290(4) Uani 1 1 d . . . . .
N2 N 0.58775(13) 0.32419(9) 0.52797(8) 0.0248(3) Uani 1 1 d . . . . .
N3 N 0.16492(14) 0.17199(9) 0.54637(9) 0.0284(4) Uani 1 1 d . . . . .
C3 C 0.60646(16) 0.42583(11) 0.46174(11) 0.0301(4) Uani 1 1 d . . . . .
H3 H 0.6572 0.4607 0.4560 0.036 Uiso 1 1 calc R U . . .
N4 N 0.15045(15) 0.30250(11) 0.61620(9) 0.0357(4) Uani 1 1 d . . . . .
C4 C 0.64879(16) 0.37157(11) 0.50546(10) 0.0284(4) Uani 1 1 d . . . . .
C7 C 0.23440(18) 0.44766(13) 0.40417(12) 0.0374(5) Uani 1 1 d . . . . .
H7 H 0.2490 0.4689 0.4474 0.045 Uiso 1 1 calc R U . . .
C6 C 0.31350(16) 0.40680(11) 0.38513(11) 0.0290(4) Uani 1 1 d . . . . .
C5 C 0.77130(17) 0.36758(14) 0.52637(13) 0.0409(6) Uani 1 1 d . . . . .
H5A H 0.7976 0.3288 0.5030 0.061 Uiso 1 1 calc R U . . .
H5B H 0.7927 0.3602 0.5751 0.061 Uiso 1 1 calc R U . . .
H5C H 0.8031 0.4112 0.5146 0.061 Uiso 1 1 calc R U . . .
C9 C 0.11047(18) 0.42711(14) 0.29785(12) 0.0412(6) Uani 1 1 d . . . . .
C8 C 0.13409(19) 0.45790(15) 0.36087(13) 0.0445(6) Uani 1 1 d . . . . .
H8 H 0.0811 0.4863 0.3746 0.053 Uiso 1 1 calc R U . . .
C10 C 0.18917(19) 0.38484(14) 0.27992(12) 0.0410(6) Uani 1 1 d . . . . .
H10 H 0.1733 0.3627 0.2371 0.049 Uiso 1 1 calc R U . . .
C11 C 0.29061(18) 0.37365(12) 0.32236(11) 0.0351(5) Uani 1 1 d . . . . .
C12 C 0.3734(2) 0.32784(17) 0.30135(15) 0.0559(7) Uani 1 1 d . . . . .
H12A H 0.3442 0.3100 0.2559 0.084 Uiso 1 1 calc R U . . .
H12B H 0.3907 0.2888 0.3329 0.084 Uiso 1 1 calc R U . . .
H12C H 0.4397 0.3548 0.3015 0.084 Uiso 1 1 calc R U . . .
C13 C 0.0021(2) 0.4386(2) 0.25030(16) 0.0681(9) Uani 1 1 d . . . . .
H13A H 0.0136 0.4597 0.2086 0.102 Uiso 1 1 calc R U . . .
H13B H -0.0427 0.4696 0.2714 0.102 Uiso 1 1 calc R U . . .
H13C H -0.0352 0.3938 0.2400 0.102 Uiso 1 1 calc R U . . .
C14 C 0.64148(15) 0.26616(10) 0.56531(10) 0.0253(4) Uani 1 1 d . . . . .
C15 C 0.67270(16) 0.20921(12) 0.53034(11) 0.0311(5) Uani 1 1 d . . . . .
C16 C 0.72273(18) 0.15246(12) 0.56714(13) 0.0367(5) Uani 1 1 d . . . . .
H16 H 0.7434 0.1134 0.5441 0.044 Uiso 1 1 calc R U . . .
C17 C 0.74265(17) 0.15230(12) 0.63688(13) 0.0371(5) Uani 1 1 d . . . . .
H17 H 0.7782 0.1137 0.6614 0.044 Uiso 1 1 calc R U . . .
C19 C 0.65891(16) 0.26543(11) 0.63602(10) 0.0288(4) Uani 1 1 d . . . . .
C18 C 0.71103(17) 0.20791(12) 0.67046(11) 0.0338(5) Uani 1 1 d . . . . .
H18 H 0.7250 0.2072 0.7183 0.041 Uiso 1 1 calc R U . . .
C20 C 0.6224(2) 0.32515(12) 0.67470(11) 0.0375(5) Uani 1 1 d . . . . .
H20 H 0.5750 0.3561 0.6411 0.045 Uiso 1 1 calc R U . . .
C21 C 0.7176(3) 0.36871(17) 0.71105(17) 0.0611(8) Uani 1 1 d . . . . .
H21A H 0.7542 0.3899 0.6781 0.092 Uiso 1 1 calc R U . . .
H21B H 0.7692 0.3390 0.7417 0.092 Uiso 1 1 calc R U . . .
H21C H 0.6911 0.4054 0.7369 0.092 Uiso 1 1 calc R U . . .
C22 C 0.5538(3) 0.2999(2) 0.72360(17) 0.0695(9) Uani 1 1 d . . . . .
H22A H 0.4953 0.2697 0.6997 0.104 Uiso 1 1 calc R U . . .
H22B H 0.5221 0.3401 0.7421 0.104 Uiso 1 1 calc R U . . .
H22C H 0.6000 0.2738 0.7604 0.104 Uiso 1 1 calc R U . . .
C23 C 0.6482(2) 0.20716(13) 0.45388(12) 0.0399(5) Uani 1 1 d . . . . .
H23 H 0.6339 0.2560 0.4372 0.048 Uiso 1 1 calc R U . . .
C24 C 0.7436(3) 0.1790(2) 0.42608(16) 0.0636(9) Uani 1 1 d . . . . .
H24A H 0.7271 0.1837 0.3769 0.095 Uiso 1 1 calc R U . . .
H24B H 0.7552 0.1298 0.4382 0.095 Uiso 1 1 calc R U . . .
H24C H 0.8096 0.2055 0.4453 0.095 Uiso 1 1 calc R U . . .
C25 C 0.5443(2) 0.16450(16) 0.42728(14) 0.0526(7) Uani 1 1 d . . . . .
H25A H 0.5285 0.1641 0.3779 0.079 Uiso 1 1 calc R U . . .
H25B H 0.4831 0.1856 0.4428 0.079 Uiso 1 1 calc R U . . .
H25C H 0.5551 0.1167 0.4442 0.079 Uiso 1 1 calc R U . . .
C26 C 0.0210(2) 0.08784(13) 0.55424(14) 0.0444(6) Uani 1 1 d . . . . .
H26A H -0.0072 0.0836 0.5056 0.067 Uiso 1 1 calc R U . . .
H26B H -0.0393 0.0841 0.5776 0.067 Uiso 1 1 calc R U . . .
H26C H 0.0737 0.0505 0.5696 0.067 Uiso 1 1 calc R U . . .
C27 C 0.07648(17) 0.15785(12) 0.56973(11) 0.0315(5) Uani 1 1 d . . . . .
C28 C 0.02984(17) 0.20432(13) 0.60859(11) 0.0338(5) Uani 1 1 d . . . . .
H28 H -0.0333 0.1879 0.6223 0.041 Uiso 1 1 calc R U . . .
C29 C 0.06348(16) 0.27150(13) 0.62995(10) 0.0321(5) Uani 1 1 d . . . . .
C30 C -0.00431(18) 0.30922(14) 0.67205(12) 0.0399(5) Uani 1 1 d . . . . .
H30A H -0.0240 0.3555 0.6529 0.060 Uiso 1 1 calc R U . . .
H30B H 0.0379 0.3141 0.7183 0.060 Uiso 1 1 calc R U . . .
H30C H -0.0706 0.2825 0.6721 0.060 Uiso 1 1 calc R U . . .
C31 C 0.17623(19) 0.37207(14) 0.63847(12) 0.0417(6) Uani 1 1 d . . . . .
C32 C 0.2494(2) 0.38453(19) 0.70035(16) 0.0621(9) Uani 1 1 d . . . . .
H32 H 0.2768 0.3470 0.7296 0.074 Uiso 1 1 calc R U . . .
C33 C 0.2806(3) 0.4527(2) 0.71784(19) 0.0749(12) Uani 1 1 d . . . . .
H33 H 0.3294 0.4614 0.7597 0.090 Uiso 1 1 calc R U . . .
C34 C 0.2434(3) 0.5072(2) 0.6767(2) 0.0747(12) Uani 1 1 d . . . . .
C35 C 0.1702(3) 0.49434(17) 0.61611(18) 0.0650(9) Uani 1 1 d . . . . .
H35 H 0.1425 0.5323 0.5876 0.078 Uiso 1 1 calc R U . . .
C36 C 0.1368(2) 0.42711(15) 0.59633(15) 0.0496(6) Uani 1 1 d . U . . .
C37 C 0.0678(3) 0.4126(2) 0.53343(19) 0.0777(10) Uani 1 1 d . U . . .
H37A H 0.1087 0.3872 0.5051 0.117 Uiso 1 1 calc R U . . .
H37B H 0.0404 0.4563 0.5113 0.117 Uiso 1 1 calc R U . . .
H37C H 0.0065 0.3840 0.5402 0.117 Uiso 1 1 calc R U . . .
C38 C 0.2790(4) 0.5825(2) 0.6943(3) 0.115(2) Uani 1 1 d . . . . .
H38A H 0.3305 0.5971 0.6671 0.173 Uiso 1 1 calc R U . . .
H38B H 0.3141 0.5855 0.7422 0.173 Uiso 1 1 calc R U . . .
H38C H 0.2151 0.6131 0.6849 0.173 Uiso 1 1 calc R U . . .
C39 C 0.20662(17) 0.12166(11) 0.50661(11) 0.0306(4) Uani 1 1 d . . . . .
C40 C 0.29619(19) 0.08041(12) 0.53732(12) 0.0364(5) Uani 1 1 d . . . . .
C41 C 0.3415(2) 0.03613(14) 0.49648(15) 0.0496(6) Uani 1 1 d . . . . .
H41 H 0.4013 0.0073 0.5163 0.059 Uiso 1 1 calc R U . . .
C42 C 0.3013(3) 0.03334(14) 0.42787(15) 0.0533(7) Uani 1 1 d . . . . .
H42 H 0.3339 0.0033 0.4008 0.064 Uiso 1 1 calc R U . . .
C43 C 0.2138(3) 0.07396(14) 0.39857(14) 0.0489(6) Uani 1 1 d . . . . .
H43 H 0.1865 0.0714 0.3513 0.059 Uiso 1 1 calc R U . . .
C44 C 0.1644(2) 0.11883(13) 0.43676(12) 0.0384(5) Uani 1 1 d . . . . .
C45 C 0.0704(2) 0.16471(15) 0.40307(13) 0.0490(6) Uani 1 1 d . . . . .
H45 H 0.0362 0.1840 0.4392 0.059 Uiso 1 1 calc R U . . .
C46 C -0.0175(3) 0.1250(2) 0.35383(15) 0.0665(9) Uani 1 1 d . . . . .
H46A H -0.0786 0.1563 0.3362 0.100 Uiso 1 1 calc R U . . .
H46B H -0.0432 0.0859 0.3772 0.100 Uiso 1 1 calc R U . . .
H46C H 0.0127 0.1074 0.3165 0.100 Uiso 1 1 calc R U . . .
C47 C 0.1120(3) 0.22652(18) 0.36793(16) 0.0697(10) Uani 1 1 d . . . . .
H47A H 0.1470 0.2093 0.3325 0.105 Uiso 1 1 calc R U . . .
H47B H 0.1648 0.2531 0.4009 0.105 Uiso 1 1 calc R U . . .
H47C H 0.0506 0.2566 0.3479 0.105 Uiso 1 1 calc R U . . .
C48 C 0.3425(2) 0.08361(13) 0.61239(13) 0.0420(6) Uani 1 1 d . . . . .
H48 H 0.3035 0.1219 0.6307 0.050 Uiso 1 1 calc R U . . .
C49 C 0.4624(3) 0.1024(3) 0.6282(2) 0.0857(12) Uani 1 1 d . . . . .
H49A H 0.5041 0.0647 0.6131 0.129 Uiso 1 1 calc R U . . .
H49B H 0.4875 0.1089 0.6769 0.129 Uiso 1 1 calc R U . . .
H49C H 0.4732 0.1456 0.6048 0.129 Uiso 1 1 calc R U . . .
C50 C 0.3223(4) 0.01740(19) 0.64830(17) 0.0788(11) Uani 1 1 d . . . . .
H50A H 0.2442 0.0070 0.6381 0.118 Uiso 1 1 calc R U . . .
H50B H 0.3478 0.0236 0.6970 0.118 Uiso 1 1 calc R U . . .
H50C H 0.3619 -0.0212 0.6331 0.118 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N1 2.0436(18) . ?
Mg1 N2 2.0562(17) . ?
Mg1 Mg2 2.8280(9) . ?
C1 C2 1.507(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
N1 C2 1.330(3) . ?
N1 C6 1.438(3) . ?
Mg2 N4 2.0463(19) . ?
Mg2 N3 2.0505(19) . ?
C2 C3 1.405(3) . ?
N2 C4 1.334(3) . ?
N2 C14 1.433(3) . ?
N3 C27 1.329(3) . ?
N3 C39 1.431(3) . ?
C3 C4 1.398(3) . ?
C3 H3 0.9500 . ?
N4 C29 1.327(3) . ?
N4 C31 1.426(3) . ?
C4 C5 1.510(3) . ?
C7 C6 1.386(3) . ?
C7 C8 1.388(3) . ?
C7 H7 0.9500 . ?
C6 C11 1.400(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C9 C8 1.384(4) . ?
C9 C10 1.389(4) . ?
C9 C13 1.508(3) . ?
C8 H8 0.9500 . ?
C10 C11 1.394(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.495(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.406(3) . ?
C14 C19 1.407(3) . ?
C15 C16 1.393(3) . ?
C15 C23 1.519(3) . ?
C16 C17 1.386(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.372(3) . ?
C17 H17 0.9500 . ?
C19 C18 1.394(3) . ?
C19 C20 1.517(3) . ?
C18 H18 0.9500 . ?
C20 C21 1.516(4) . ?
C20 C22 1.530(4) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.532(4) . ?
C23 C25 1.538(4) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.516(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.402(3) . ?
C28 C29 1.398(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.517(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C36 1.383(4) . ?
C31 C32 1.410(4) . ?
C32 C33 1.391(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.359(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.391(5) . ?
C34 C38 1.534(5) . ?
C35 C36 1.390(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.410(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C44 1.406(3) . ?
C39 C40 1.408(3) . ?
C40 C41 1.394(3) . ?
C40 C48 1.513(3) . ?
C41 C42 1.379(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.375(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.393(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.515(4) . ?
C45 C46 1.526(4) . ?
C45 C47 1.534(4) . ?
C45 H45 1.0000 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C50 1.515(4) . ?
C48 C49 1.517(4) . ?
C48 H48 1.0000 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Mg1 N2 91.19(7) . . ?
N1 Mg1 Mg2 131.01(6) . . ?
N2 Mg1 Mg2 137.74(6) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 N1 C6 117.79(17) . . ?
C2 N1 Mg1 124.35(14) . . ?
C6 N1 Mg1 117.56(13) . . ?
N4 Mg2 N3 90.36(8) . . ?
N4 Mg2 Mg1 132.02(7) . . ?
N3 Mg2 Mg1 137.25(6) . . ?
N1 C2 C3 123.57(19) . . ?
N1 C2 C1 120.24(18) . . ?
C3 C2 C1 116.19(18) . . ?
C4 N2 C14 118.16(16) . . ?
C4 N2 Mg1 124.26(13) . . ?
C14 N2 Mg1 117.43(12) . . ?
C27 N3 C39 120.10(18) . . ?
C27 N3 Mg2 126.43(15) . . ?
C39 N3 Mg2 113.43(12) . . ?
C4 C3 C2 129.09(19) . . ?
C4 C3 H3 115.5 . . ?
C2 C3 H3 115.5 . . ?
C29 N4 C31 119.66(19) . . ?
C29 N4 Mg2 126.61(16) . . ?
C31 N4 Mg2 113.55(14) . . ?
N2 C4 C3 123.94(18) . . ?
N2 C4 C5 119.81(19) . . ?
C3 C4 C5 116.25(18) . . ?
C6 C7 C8 120.8(2) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C7 C6 C11 119.57(19) . . ?
C7 C6 N1 120.2(2) . . ?
C11 C6 N1 120.16(19) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C8 C9 C10 118.1(2) . . ?
C8 C9 C13 121.0(2) . . ?
C10 C9 C13 120.9(2) . . ?
C9 C8 C7 120.7(2) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C9 C10 C11 122.5(2) . . ?
C9 C10 H10 118.8 . . ?
C11 C10 H10 118.8 . . ?
C10 C11 C6 118.4(2) . . ?
C10 C11 C12 121.0(2) . . ?
C6 C11 C12 120.6(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C19 120.67(19) . . ?
C15 C14 N2 119.23(18) . . ?
C19 C14 N2 120.05(18) . . ?
C16 C15 C14 118.7(2) . . ?
C16 C15 C23 119.9(2) . . ?
C14 C15 C23 121.37(19) . . ?
C17 C16 C15 120.8(2) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C18 C17 C16 120.0(2) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C19 C14 118.3(2) . . ?
C18 C19 C20 120.06(19) . . ?
C14 C19 C20 121.64(18) . . ?
C17 C18 C19 121.5(2) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C21 C20 C19 111.9(2) . . ?
C21 C20 C22 110.8(2) . . ?
C19 C20 C22 112.0(2) . . ?
C21 C20 H20 107.3 . . ?
C19 C20 H20 107.3 . . ?
C22 C20 H20 107.3 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C15 C23 C24 112.6(2) . . ?
C15 C23 C25 110.1(2) . . ?
C24 C23 C25 110.8(2) . . ?
C15 C23 H23 107.7 . . ?
C24 C23 H23 107.7 . . ?
C25 C23 H23 107.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C27 C28 123.8(2) . . ?
N3 C27 C26 119.4(2) . . ?
C28 C27 C26 116.86(19) . . ?
C29 C28 C27 128.87(19) . . ?
C29 C28 H28 115.6 . . ?
C27 C28 H28 115.6 . . ?
N4 C29 C28 123.8(2) . . ?
N4 C29 C30 119.6(2) . . ?
C28 C29 C30 116.56(19) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 C31 C32 120.0(3) . . ?
C36 C31 N4 119.5(2) . . ?
C32 C31 N4 120.2(3) . . ?
C33 C32 C31 118.8(4) . . ?
C33 C32 H32 120.6 . . ?
C31 C32 H32 120.6 . . ?
C34 C33 C32 121.8(3) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C33 C34 C35 118.9(3) . . ?
C33 C34 C38 122.5(4) . . ?
C35 C34 C38 118.6(5) . . ?
C36 C35 C34 121.5(4) . . ?
C36 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
C31 C36 C35 119.0(3) . . ?
C31 C36 C37 118.6(3) . . ?
C35 C36 C37 122.3(3) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C44 C39 C40 121.2(2) . . ?
C44 C39 N3 119.5(2) . . ?
C40 C39 N3 119.0(2) . . ?
C41 C40 C39 118.1(2) . . ?
C41 C40 C48 120.5(2) . . ?
C39 C40 C48 121.4(2) . . ?
C42 C41 C40 121.2(3) . . ?
C42 C41 H41 119.4 . . ?
C40 C41 H41 119.4 . . ?
C43 C42 C41 120.1(2) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C43 C44 121.4(3) . . ?
C42 C43 H43 119.3 . . ?
C44 C43 H43 119.3 . . ?
C43 C44 C39 118.1(2) . . ?
C43 C44 C45 120.4(2) . . ?
C39 C44 C45 121.5(2) . . ?
C44 C45 C46 113.0(3) . . ?
C44 C45 C47 110.5(2) . . ?
C46 C45 C47 110.6(2) . . ?
C44 C45 H45 107.5 . . ?
C46 C45 H45 107.5 . . ?
C47 C45 H45 107.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C40 C48 C50 112.6(2) . . ?
C40 C48 C49 111.8(2) . . ?
C50 C48 C49 111.1(3) . . ?
C40 C48 H48 107.0 . . ?
C50 C48 H48 107.0 . . ?
C49 C48 H48 107.0 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 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
C6 N1 C2 C3 -173.0(2) . . . . ?
Mg1 N1 C2 C3 13.4(3) . . . . ?
C6 N1 C2 C1 7.1(3) . . . . ?
Mg1 N1 C2 C1 -166.53(17) . . . . ?
N1 C2 C3 C4 5.5(4) . . . . ?
C1 C2 C3 C4 -174.6(2) . . . . ?
C14 N2 C4 C3 171.9(2) . . . . ?
Mg1 N2 C4 C3 -3.3(3) . . . . ?
C14 N2 C4 C5 -7.1(3) . . . . ?
Mg1 N2 C4 C5 177.66(17) . . . . ?
C2 C3 C4 N2 -11.0(4) . . . . ?
C2 C3 C4 C5 168.1(2) . . . . ?
C8 C7 C6 C11 -2.1(4) . . . . ?
C8 C7 C6 N1 -178.7(2) . . . . ?
C2 N1 C6 C7 -96.4(3) . . . . ?
Mg1 N1 C6 C7 77.6(2) . . . . ?
C2 N1 C6 C11 87.0(3) . . . . ?
Mg1 N1 C6 C11 -99.0(2) . . . . ?
C10 C9 C8 C7 1.2(4) . . . . ?
C13 C9 C8 C7 -179.4(3) . . . . ?
C6 C7 C8 C9 0.5(4) . . . . ?
C8 C9 C10 C11 -1.2(4) . . . . ?
C13 C9 C10 C11 179.4(3) . . . . ?
C9 C10 C11 C6 -0.4(4) . . . . ?
C9 C10 C11 C12 -179.9(3) . . . . ?
C7 C6 C11 C10 2.0(3) . . . . ?
N1 C6 C11 C10 178.6(2) . . . . ?
C7 C6 C11 C12 -178.4(2) . . . . ?
N1 C6 C11 C12 -1.8(3) . . . . ?
C4 N2 C14 C15 -81.2(2) . . . . ?
Mg1 N2 C14 C15 94.38(19) . . . . ?
C4 N2 C14 C19 101.1(2) . . . . ?
Mg1 N2 C14 C19 -83.3(2) . . . . ?
C19 C14 C15 C16 -1.0(3) . . . . ?
N2 C14 C15 C16 -178.62(18) . . . . ?
C19 C14 C15 C23 176.13(19) . . . . ?
N2 C14 C15 C23 -1.5(3) . . . . ?
C14 C15 C16 C17 -0.8(3) . . . . ?
C23 C15 C16 C17 -177.9(2) . . . . ?
C15 C16 C17 C18 1.3(3) . . . . ?
C15 C14 C19 C18 2.1(3) . . . . ?
N2 C14 C19 C18 179.73(18) . . . . ?
C15 C14 C19 C20 -177.82(19) . . . . ?
N2 C14 C19 C20 -0.2(3) . . . . ?
C16 C17 C18 C19 -0.1(3) . . . . ?
C14 C19 C18 C17 -1.5(3) . . . . ?
C20 C19 C18 C17 178.4(2) . . . . ?
C18 C19 C20 C21 73.3(3) . . . . ?
C14 C19 C20 C21 -106.9(3) . . . . ?
C18 C19 C20 C22 -51.9(3) . . . . ?
C14 C19 C20 C22 128.0(2) . . . . ?
C16 C15 C23 C24 -44.7(3) . . . . ?
C14 C15 C23 C24 138.2(2) . . . . ?
C16 C15 C23 C25 79.5(3) . . . . ?
C14 C15 C23 C25 -97.5(3) . . . . ?
C39 N3 C27 C28 -179.5(2) . . . . ?
Mg2 N3 C27 C28 -2.0(3) . . . . ?
C39 N3 C27 C26 0.5(3) . . . . ?
Mg2 N3 C27 C26 177.98(16) . . . . ?
N3 C27 C28 C29 0.1(4) . . . . ?
C26 C27 C28 C29 -179.8(2) . . . . ?
C31 N4 C29 C28 178.0(2) . . . . ?
Mg2 N4 C29 C28 3.2(3) . . . . ?
C31 N4 C29 C30 -2.9(3) . . . . ?
Mg2 N4 C29 C30 -177.77(16) . . . . ?
C27 C28 C29 N4 -0.8(4) . . . . ?
C27 C28 C29 C30 -179.8(2) . . . . ?
C29 N4 C31 C36 -92.1(3) . . . . ?
Mg2 N4 C31 C36 83.4(2) . . . . ?
C29 N4 C31 C32 93.7(3) . . . . ?
Mg2 N4 C31 C32 -90.8(2) . . . . ?
C36 C31 C32 C33 0.0(4) . . . . ?
N4 C31 C32 C33 174.2(2) . . . . ?
C31 C32 C33 C34 -0.6(4) . . . . ?
C32 C33 C34 C35 1.3(5) . . . . ?
C32 C33 C34 C38 -178.5(3) . . . . ?
C33 C34 C35 C36 -1.5(4) . . . . ?
C38 C34 C35 C36 178.3(3) . . . . ?
C32 C31 C36 C35 -0.1(4) . . . . ?
N4 C31 C36 C35 -174.4(2) . . . . ?
C32 C31 C36 C37 177.1(3) . . . . ?
N4 C31 C36 C37 2.8(4) . . . . ?
C34 C35 C36 C31 0.9(4) . . . . ?
C34 C35 C36 C37 -176.2(3) . . . . ?
C27 N3 C39 C44 85.7(3) . . . . ?
Mg2 N3 C39 C44 -92.1(2) . . . . ?
C27 N3 C39 C40 -100.3(2) . . . . ?
Mg2 N3 C39 C40 81.9(2) . . . . ?
C44 C39 C40 C41 -0.5(3) . . . . ?
N3 C39 C40 C41 -174.4(2) . . . . ?
C44 C39 C40 C48 179.6(2) . . . . ?
N3 C39 C40 C48 5.6(3) . . . . ?
C39 C40 C41 C42 0.9(4) . . . . ?
C48 C40 C41 C42 -179.1(2) . . . . ?
C40 C41 C42 C43 -0.9(4) . . . . ?
C41 C42 C43 C44 0.4(4) . . . . ?
C42 C43 C44 C39 0.1(4) . . . . ?
C42 C43 C44 C45 178.1(2) . . . . ?
C40 C39 C44 C43 0.0(3) . . . . ?
N3 C39 C44 C43 173.9(2) . . . . ?
C40 C39 C44 C45 -178.0(2) . . . . ?
N3 C39 C44 C45 -4.1(3) . . . . ?
C43 C44 C45 C46 48.6(3) . . . . ?
C39 C44 C45 C46 -133.5(3) . . . . ?
C43 C44 C45 C47 -76.0(3) . . . . ?
C39 C44 C45 C47 102.0(3) . . . . ?
C41 C40 C48 C50 -68.8(3) . . . . ?
C39 C40 C48 C50 111.2(3) . . . . ?
C41 C40 C48 C49 57.1(4) . . . . ?
C39 C40 C48 C49 -122.9(3) . . . . ?

_refine_diff_density_max         1.923
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.061



####################################################################### 
# 
# 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_1234_a
_database_code_depnum_ccdc_archive 'CCDC 1814211'
_audit_update_record             
;
2018-01-02 deposited with the CCDC.
2018-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H33 Mg N2'
_chemical_formula_sum            'C25 H33 Mg N2'
_chemical_formula_weight         385.84

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

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

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

_cell_length_a                   21.9804(13)
_cell_length_b                   19.3508(11)
_cell_length_c                   11.2830(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4799.1(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    9230
_cell_measurement_theta_min      2.286
_cell_measurement_theta_max      28.2865

_exptl_crystal_description       fragment
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.068
_exptl_crystal_F_000             1672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.085
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'FINE-FOCUS SEALED TUBE'
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON'
_diffrn_measurement_method       'PHI AND OMEGA SCANS'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19969
_diffrn_reflns_av_unetI/netI     0.0759
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.286
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_point_group_measured_fraction_full 0.950
_reflns_number_total             8476
_reflns_number_gt                5995
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.812
_reflns_Friedel_fraction_max     0.901
_reflns_Friedel_fraction_full    0.901

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0018P)²+4.2046P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2066 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.13(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8050
_refine_ls_number_parameters     521
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0662
_refine_ls_wR_factor_ref         0.1125
_refine_ls_wR_factor_gt          0.0993
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_restrained_S_all      1.156
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.30995(8) 0.34969(9) 0.42966(16) 0.0287(4) Uani 1 1 d . . . . .
C1 C 0.3618(3) 0.5663(3) 0.3481(6) 0.0426(16) Uani 1 1 d . . . . .
H1A H 0.3943 0.5581 0.2904 0.064 Uiso 1 1 calc R U . . .
H1B H 0.3796 0.5793 0.4245 0.064 Uiso 1 1 calc R U . . .
H1C H 0.3355 0.6038 0.3198 0.064 Uiso 1 1 calc R U . . .
N1 N 0.22812(18) 0.3897(2) 0.3756(4) 0.0244(10) Uani 1 1 d . . . . .
Mg2 Mg 0.36683(8) 0.22814(9) 0.52060(15) 0.0255(4) Uani 1 1 d . . . . .
C2 C 0.3245(2) 0.5013(3) 0.3628(5) 0.0301(13) Uani 1 1 d . . . . .
N2 N 0.3506(2) 0.4439(2) 0.4035(4) 0.0289(11) Uani 1 1 d . . . . .
N3 N 0.40604(19) 0.2068(2) 0.6833(3) 0.0241(10) Uani 1 1 d . . . . .
C3 C 0.2634(3) 0.5050(3) 0.3311(5) 0.0338(15) Uani 1 1 d . . . . .
H3 H 0.2505 0.5482 0.3000 0.041 Uiso 1 1 calc R U . . .
N4 N 0.38111(19) 0.1284(2) 0.4646(3) 0.0236(10) Uani 1 1 d . . . . .
C4 C 0.2182(2) 0.4543(3) 0.3384(5) 0.0285(13) Uani 1 1 d . . . . .
C7 C 0.4294(3) 0.4623(3) 0.5524(5) 0.0368(15) Uani 1 1 d . . . . .
C6 C 0.4138(2) 0.4459(3) 0.4358(5) 0.0302(13) Uani 1 1 d . . . . .
C5 C 0.1545(3) 0.4759(3) 0.3024(6) 0.0444(17) Uani 1 1 d . . . . .
H5A H 0.1551 0.5237 0.2739 0.067 Uiso 1 1 calc R U . . .
H5B H 0.1273 0.4724 0.3709 0.067 Uiso 1 1 calc R U . . .
H5C H 0.1398 0.4455 0.2391 0.067 Uiso 1 1 calc R U . . .
C8 C 0.4905(3) 0.4605(3) 0.5838(6) 0.0472(17) Uani 1 1 d . . . . .
H8 H 0.5020 0.4716 0.6627 0.057 Uiso 1 1 calc R U . . .
C9 C 0.5339(3) 0.4433(3) 0.5043(7) 0.0514(18) Uani 1 1 d . . . . .
H9 H 0.5755 0.4437 0.5273 0.062 Uiso 1 1 calc R U . . .
C10 C 0.5183(3) 0.4251(3) 0.3901(7) 0.0494(19) Uani 1 1 d . . . . .
H10 H 0.5492 0.4119 0.3357 0.059 Uiso 1 1 calc R U . . .
C11 C 0.4574(3) 0.4259(3) 0.3537(5) 0.0385(15) Uani 1 1 d . . . . .
C12 C 0.4380(3) 0.4059(4) 0.2315(6) 0.061(2) Uani 1 1 d . . . . .
H12A H 0.4157 0.4443 0.1951 0.091 Uiso 1 1 calc R U . . .
H12B H 0.4117 0.3652 0.2356 0.091 Uiso 1 1 calc R U . . .
H12C H 0.4740 0.3952 0.1836 0.091 Uiso 1 1 calc R U . . .
C13 C 0.3815(3) 0.4800(3) 0.6432(5) 0.0504(18) Uani 1 1 d . . . . .
H13A H 0.3595 0.5215 0.6179 0.076 Uiso 1 1 calc R U . . .
H13B H 0.4011 0.4886 0.7199 0.076 Uiso 1 1 calc R U . . .
H13C H 0.3530 0.4414 0.6508 0.076 Uiso 1 1 calc R U . . .
C15 C 0.1426(3) 0.3438(3) 0.4897(5) 0.0333(14) Uani 1 1 d . . . . .
C14 C 0.1759(2) 0.3446(3) 0.3847(5) 0.0264(13) Uani 1 1 d . . . . .
C18 C 0.1128(3) 0.2552(3) 0.3054(5) 0.0421(16) Uani 1 1 d . . . . .
H18 H 0.1027 0.2240 0.2434 0.051 Uiso 1 1 calc R U . . .
C17 C 0.0794(3) 0.2544(3) 0.4065(6) 0.0540(19) Uani 1 1 d . . . . .
H17 H 0.0459 0.2237 0.4137 0.065 Uiso 1 1 calc R U . . .
C16 C 0.0941(3) 0.2984(3) 0.4995(6) 0.0457(17) Uani 1 1 d . . . . .
H16 H 0.0707 0.2974 0.5702 0.055 Uiso 1 1 calc R U . . .
C19 C 0.1612(2) 0.3004(3) 0.2897(5) 0.0316(14) Uani 1 1 d . . . . .
C20 C 0.1968(3) 0.3006(3) 0.1752(5) 0.0362(15) Uani 1 1 d . . . . .
H20 H 0.2262 0.3399 0.1782 0.043 Uiso 1 1 calc R U . . .
C21 C 0.1565(3) 0.3105(4) 0.0668(5) 0.0563(19) Uani 1 1 d . . . . .
H21A H 0.1820 0.3143 -0.0041 0.084 Uiso 1 1 calc R U . . .
H21B H 0.1325 0.3528 0.0761 0.084 Uiso 1 1 calc R U . . .
H21C H 0.1292 0.2708 0.0587 0.084 Uiso 1 1 calc R U . . .
C22 C 0.2334(3) 0.2336(3) 0.1641(6) 0.060(2) Uani 1 1 d . . . . .
H22A H 0.2578 0.2350 0.0914 0.090 Uiso 1 1 calc R U . . .
H22B H 0.2055 0.1941 0.1608 0.090 Uiso 1 1 calc R U . . .
H22C H 0.2603 0.2287 0.2328 0.090 Uiso 1 1 calc R U . . .
C23 C 0.1587(3) 0.3901(3) 0.5942(5) 0.0405(16) Uani 1 1 d . . . . .
H23 H 0.1865 0.4272 0.5646 0.049 Uiso 1 1 calc R U . . .
C24 C 0.1927(4) 0.3494(4) 0.6891(6) 0.074(2) Uani 1 1 d . . . . .
H24A H 0.2289 0.3280 0.6541 0.111 Uiso 1 1 calc R U . . .
H24B H 0.1660 0.3134 0.7212 0.111 Uiso 1 1 calc R U . . .
H24C H 0.2051 0.3807 0.7530 0.111 Uiso 1 1 calc R U . . .
C25 C 0.1034(3) 0.4250(3) 0.6486(7) 0.061(2) Uani 1 1 d . . . . .
H25A H 0.0802 0.4485 0.5863 0.091 Uiso 1 1 calc R U . . .
H25B H 0.1168 0.4589 0.7077 0.091 Uiso 1 1 calc R U . . .
H25C H 0.0777 0.3901 0.6868 0.091 Uiso 1 1 calc R U . . .
C26 C 0.4574(3) 0.1372(3) 0.8361(4) 0.0348(14) Uani 1 1 d . . . . .
H26A H 0.4806 0.0940 0.8395 0.052 Uiso 1 1 calc R U . . .
H26B H 0.4235 0.1350 0.8924 0.052 Uiso 1 1 calc R U . . .
H26C H 0.4840 0.1760 0.8567 0.052 Uiso 1 1 calc R U . . .
C27 C 0.4328(2) 0.1474(3) 0.7121(4) 0.0238(12) Uani 1 1 d . . . . .
C28 C 0.4377(2) 0.0908(3) 0.6356(4) 0.0231(12) Uani 1 1 d . . . . .
H28 H 0.4618 0.0537 0.6645 0.028 Uiso 1 1 calc R U . . .
C29 C 0.4128(2) 0.0804(3) 0.5233(5) 0.0239(12) Uani 1 1 d . . . . .
C30 C 0.4205(3) 0.0093(3) 0.4710(5) 0.0400(16) Uani 1 1 d . . . . .
H30A H 0.3814 -0.0149 0.4718 0.060 Uiso 1 1 calc R U . . .
H30B H 0.4502 -0.0167 0.5179 0.060 Uiso 1 1 calc R U . . .
H30C H 0.4350 0.0134 0.3891 0.060 Uiso 1 1 calc R U . . .
C31 C 0.4005(3) 0.2601(3) 0.7706(4) 0.0271(13) Uani 1 1 d . . . . .
C32 C 0.4478(3) 0.3065(3) 0.7886(5) 0.0336(14) Uani 1 1 d . . . . .
C33 C 0.4398(3) 0.3595(3) 0.8707(5) 0.0420(16) Uani 1 1 d . . . . .
H33 H 0.4720 0.3912 0.8847 0.050 Uiso 1 1 calc R U . . .
C34 C 0.3863(3) 0.3667(3) 0.9314(5) 0.0449(17) Uani 1 1 d . . . . .
H34 H 0.3814 0.4034 0.9865 0.054 Uiso 1 1 calc R U . . .
C35 C 0.3395(3) 0.3205(3) 0.9125(5) 0.0429(16) Uani 1 1 d . . . . .
H35 H 0.3024 0.3259 0.9547 0.052 Uiso 1 1 calc R U . . .
C36 C 0.3457(3) 0.2661(3) 0.8331(4) 0.0313(14) Uani 1 1 d . . . . .
C37 C 0.2957(3) 0.2143(3) 0.8167(5) 0.0462(17) Uani 1 1 d . . . . .
H37A H 0.2829 0.2139 0.7335 0.069 Uiso 1 1 calc R U . . .
H37B H 0.2610 0.2268 0.8669 0.069 Uiso 1 1 calc R U . . .
H37C H 0.3105 0.1683 0.8390 0.069 Uiso 1 1 calc R U . . .
C38 C 0.5068(3) 0.2997(3) 0.7209(6) 0.0463(17) Uani 1 1 d . . . . .
H38A H 0.5266 0.2561 0.7421 0.070 Uiso 1 1 calc R U . . .
H38B H 0.5336 0.3384 0.7410 0.070 Uiso 1 1 calc R U . . .
H38C H 0.4983 0.3003 0.6356 0.070 Uiso 1 1 calc R U . . .
C39 C 0.3525(2) 0.1084(2) 0.3560(5) 0.0249(12) Uani 1 1 d . . . . .
C40 C 0.3799(3) 0.1231(3) 0.2470(5) 0.0295(14) Uani 1 1 d . . . . .
C41 C 0.3500(3) 0.1045(3) 0.1442(5) 0.0405(16) Uani 1 1 d . . . . .
H41 H 0.3683 0.1143 0.0697 0.049 Uiso 1 1 calc R U . . .
C42 C 0.2940(3) 0.0719(3) 0.1475(6) 0.0456(17) Uani 1 1 d . . . . .
H42 H 0.2743 0.0591 0.0758 0.055 Uiso 1 1 calc R U . . .
C43 C 0.2670(3) 0.0581(3) 0.2548(6) 0.0416(16) Uani 1 1 d . . . . .
H43 H 0.2286 0.0356 0.2562 0.050 Uiso 1 1 calc R U . . .
C44 C 0.2942(2) 0.0762(3) 0.3604(5) 0.0300(13) Uani 1 1 d . . . . .
C45 C 0.2621(3) 0.0640(3) 0.4770(5) 0.0403(16) Uani 1 1 d . . . . .
H45 H 0.2926 0.0703 0.5420 0.048 Uiso 1 1 calc R U . . .
C46 C 0.2357(4) -0.0090(4) 0.4875(7) 0.079(3) Uani 1 1 d . . . . .
H46A H 0.2052 -0.0160 0.4254 0.118 Uiso 1 1 calc R U . . .
H46B H 0.2167 -0.0146 0.5655 0.118 Uiso 1 1 calc R U . . .
H46C H 0.2684 -0.0430 0.4783 0.118 Uiso 1 1 calc R U . . .
C47 C 0.2120(3) 0.1183(4) 0.4937(6) 0.067(2) Uani 1 1 d . . . . .
H47A H 0.2298 0.1646 0.4905 0.101 Uiso 1 1 calc R U . . .
H47B H 0.1923 0.1114 0.5707 0.101 Uiso 1 1 calc R U . . .
H47C H 0.1817 0.1134 0.4305 0.101 Uiso 1 1 calc R U . . .
C48 C 0.4419(3) 0.1581(3) 0.2413(5) 0.0360(15) Uani 1 1 d . . . . .
H48 H 0.4533 0.1736 0.3229 0.043 Uiso 1 1 calc R U . . .
C49 C 0.4415(4) 0.2203(3) 0.1606(7) 0.072(2) Uani 1 1 d . . . . .
H49A H 0.4816 0.2425 0.1620 0.109 Uiso 1 1 calc R U . . .
H49B H 0.4106 0.2532 0.1879 0.109 Uiso 1 1 calc R U . . .
H49C H 0.4319 0.2057 0.0796 0.109 Uiso 1 1 calc R U . . .
C50 C 0.4903(3) 0.1085(4) 0.1970(9) 0.100(4) Uani 1 1 d . . . . .
H50A H 0.4795 0.0925 0.1173 0.150 Uiso 1 1 calc R U . . .
H50B H 0.4929 0.0688 0.2506 0.150 Uiso 1 1 calc R U . . .
H50C H 0.5297 0.1322 0.1943 0.150 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N2 2.051(4) . ?
Mg1 N1 2.051(4) . ?
Mg1 Mg2 2.854(2) . ?
C1 C2 1.511(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
N1 C4 1.336(6) . ?
N1 C14 1.447(6) . ?
Mg2 N4 2.054(5) . ?
Mg2 N3 2.070(4) . ?
C2 N2 1.332(6) . ?
C2 C3 1.393(7) . ?
N2 C6 1.437(7) . ?
N3 C27 1.332(6) . ?
N3 C31 1.430(6) . ?
C3 C4 1.397(7) . ?
C3 H3 0.9500 . ?
N4 C29 1.337(6) . ?
N4 C39 1.431(6) . ?
C4 C5 1.518(7) . ?
C7 C8 1.390(8) . ?
C7 C6 1.395(8) . ?
C7 C13 1.507(8) . ?
C6 C11 1.387(8) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C8 C9 1.351(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.379(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.401(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.494(9) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 C16 1.386(7) . ?
C15 C14 1.392(7) . ?
C15 C23 1.523(8) . ?
C14 C19 1.408(7) . ?
C18 C17 1.357(8) . ?
C18 C19 1.389(8) . ?
C18 H18 0.9500 . ?
C17 C16 1.389(8) . ?
C17 H17 0.9500 . ?
C16 H16 0.9500 . ?
C19 C20 1.510(7) . ?
C20 C21 1.522(8) . ?
C20 C22 1.531(8) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C25 1.519(8) . ?
C23 C24 1.525(9) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.512(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.399(7) . ?
C28 C29 1.395(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.506(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.389(7) . ?
C31 C36 1.401(7) . ?
C32 C33 1.393(7) . ?
C32 C38 1.511(8) . ?
C33 C34 1.368(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.380(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.388(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.499(8) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.398(7) . ?
C39 C44 1.426(7) . ?
C40 C41 1.381(8) . ?
C40 C48 1.524(8) . ?
C41 C42 1.384(8) . ?
C41 H41 0.9500 . ?
C42 C43 1.375(9) . ?
C42 H42 0.9500 . ?
C43 C44 1.378(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.511(8) . ?
C45 C46 1.531(8) . ?
C45 C47 1.534(9) . ?
C45 H45 1.0000 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.509(8) . ?
C48 C50 1.518(8) . ?
C48 H48 1.0000 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Mg1 N1 90.22(18) . . ?
N2 Mg1 Mg2 126.36(15) . . ?
N1 Mg1 Mg2 143.34(14) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 N1 C14 117.3(4) . . ?
C4 N1 Mg1 126.1(4) . . ?
C14 N1 Mg1 116.5(3) . . ?
N4 Mg2 N3 91.25(17) . . ?
N4 Mg2 Mg1 136.91(14) . . ?
N3 Mg2 Mg1 131.73(14) . . ?
N2 C2 C3 123.2(5) . . ?
N2 C2 C1 120.0(5) . . ?
C3 C2 C1 116.9(5) . . ?
C2 N2 C6 118.7(4) . . ?
C2 N2 Mg1 127.1(4) . . ?
C6 N2 Mg1 114.2(3) . . ?
C27 N3 C31 119.5(4) . . ?
C27 N3 Mg2 124.9(3) . . ?
C31 N3 Mg2 115.5(3) . . ?
C2 C3 C4 129.4(5) . . ?
C2 C3 H3 115.3 . . ?
C4 C3 H3 115.3 . . ?
C29 N4 C39 117.7(4) . . ?
C29 N4 Mg2 125.5(3) . . ?
C39 N4 Mg2 116.8(3) . . ?
N1 C4 C3 124.0(5) . . ?
N1 C4 C5 119.4(5) . . ?
C3 C4 C5 116.6(5) . . ?
C8 C7 C6 118.1(6) . . ?
C8 C7 C13 120.4(6) . . ?
C6 C7 C13 121.4(5) . . ?
C11 C6 C7 121.6(5) . . ?
C11 C6 N2 119.3(5) . . ?
C7 C6 N2 118.8(5) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C9 C8 C7 121.3(6) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C8 C9 C10 120.5(6) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C9 C10 C11 120.6(6) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C6 C11 C10 117.8(6) . . ?
C6 C11 C12 119.5(6) . . ?
C10 C11 C12 122.7(6) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C13 H13A 109.5 . . ?
C7 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C7 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C16 C15 C14 118.6(5) . . ?
C16 C15 C23 119.3(5) . . ?
C14 C15 C23 122.1(5) . . ?
C15 C14 C19 121.4(5) . . ?
C15 C14 N1 118.9(5) . . ?
C19 C14 N1 119.6(5) . . ?
C17 C18 C19 121.9(6) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 H18 119.0 . . ?
C18 C17 C16 120.1(6) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C15 C16 C17 120.5(6) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C19 C14 117.4(5) . . ?
C18 C19 C20 120.5(5) . . ?
C14 C19 C20 122.1(5) . . ?
C19 C20 C21 112.8(5) . . ?
C19 C20 C22 109.9(5) . . ?
C21 C20 C22 110.3(5) . . ?
C19 C20 H20 107.9 . . ?
C21 C20 H20 107.9 . . ?
C22 C20 H20 107.9 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C23 C15 112.9(5) . . ?
C25 C23 C24 109.7(6) . . ?
C15 C23 C24 110.7(5) . . ?
C25 C23 H23 107.8 . . ?
C15 C23 H23 107.8 . . ?
C24 C23 H23 107.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C27 C28 124.1(4) . . ?
N3 C27 C26 119.7(5) . . ?
C28 C27 C26 116.2(5) . . ?
C29 C28 C27 130.0(5) . . ?
C29 C28 H28 115.0 . . ?
C27 C28 H28 115.0 . . ?
N4 C29 C28 123.7(5) . . ?
N4 C29 C30 119.9(5) . . ?
C28 C29 C30 116.3(5) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C36 121.0(5) . . ?
C32 C31 N3 120.2(5) . . ?
C36 C31 N3 118.7(5) . . ?
C31 C32 C33 118.7(5) . . ?
C31 C32 C38 120.8(5) . . ?
C33 C32 C38 120.6(5) . . ?
C34 C33 C32 121.1(6) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C33 C34 C35 119.9(5) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C34 C35 C36 121.2(6) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C35 C36 C31 118.2(5) . . ?
C35 C36 C37 121.0(5) . . ?
C31 C36 C37 120.8(5) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C32 C38 H38A 109.5 . . ?
C32 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C32 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C44 120.5(5) . . ?
C40 C39 N4 120.5(4) . . ?
C44 C39 N4 118.9(5) . . ?
C41 C40 C39 118.7(5) . . ?
C41 C40 C48 120.4(5) . . ?
C39 C40 C48 120.9(5) . . ?
C40 C41 C42 121.3(6) . . ?
C40 C41 H41 119.3 . . ?
C42 C41 H41 119.3 . . ?
C43 C42 C41 119.7(6) . . ?
C43 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C42 C43 C44 121.7(6) . . ?
C42 C43 H43 119.1 . . ?
C44 C43 H43 119.1 . . ?
C43 C44 C39 118.0(5) . . ?
C43 C44 C45 120.8(5) . . ?
C39 C44 C45 121.2(5) . . ?
C44 C45 C46 112.8(5) . . ?
C44 C45 C47 109.6(5) . . ?
C46 C45 C47 110.4(6) . . ?
C44 C45 H45 108.0 . . ?
C46 C45 H45 108.0 . . ?
C47 C45 H45 108.0 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 C50 108.1(6) . . ?
C49 C48 C40 112.0(5) . . ?
C50 C48 C40 111.1(5) . . ?
C49 C48 H48 108.6 . . ?
C50 C48 H48 108.6 . . ?
C40 C48 H48 108.6 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 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
C3 C2 N2 C6 -178.8(5) . . . . ?
C1 C2 N2 C6 1.8(8) . . . . ?
C3 C2 N2 Mg1 -0.1(8) . . . . ?
C1 C2 N2 Mg1 -179.5(4) . . . . ?
N2 C2 C3 C4 2.7(10) . . . . ?
C1 C2 C3 C4 -177.9(6) . . . . ?
C14 N1 C4 C3 176.4(5) . . . . ?
Mg1 N1 C4 C3 -0.1(8) . . . . ?
C14 N1 C4 C5 -2.9(7) . . . . ?
Mg1 N1 C4 C5 -179.5(4) . . . . ?
C2 C3 C4 N1 -2.6(10) . . . . ?
C2 C3 C4 C5 176.8(6) . . . . ?
C8 C7 C6 C11 2.2(8) . . . . ?
C13 C7 C6 C11 -176.4(5) . . . . ?
C8 C7 C6 N2 176.6(5) . . . . ?
C13 C7 C6 N2 -2.0(8) . . . . ?
C2 N2 C6 C11 -94.9(6) . . . . ?
Mg1 N2 C6 C11 86.3(5) . . . . ?
C2 N2 C6 C7 90.6(6) . . . . ?
Mg1 N2 C6 C7 -88.2(5) . . . . ?
C6 C7 C8 C9 -0.1(9) . . . . ?
C13 C7 C8 C9 178.5(6) . . . . ?
C7 C8 C9 C10 -1.8(10) . . . . ?
C8 C9 C10 C11 1.7(10) . . . . ?
C7 C6 C11 C10 -2.4(8) . . . . ?
N2 C6 C11 C10 -176.7(5) . . . . ?
C7 C6 C11 C12 177.4(6) . . . . ?
N2 C6 C11 C12 3.0(8) . . . . ?
C9 C10 C11 C6 0.4(9) . . . . ?
C9 C10 C11 C12 -179.3(6) . . . . ?
C16 C15 C14 C19 -0.1(8) . . . . ?
C23 C15 C14 C19 178.7(5) . . . . ?
C16 C15 C14 N1 -177.5(5) . . . . ?
C23 C15 C14 N1 1.3(8) . . . . ?
C4 N1 C14 C15 -87.8(6) . . . . ?
Mg1 N1 C14 C15 89.1(5) . . . . ?
C4 N1 C14 C19 94.8(6) . . . . ?
Mg1 N1 C14 C19 -88.3(5) . . . . ?
C19 C18 C17 C16 -1.6(10) . . . . ?
C14 C15 C16 C17 0.4(9) . . . . ?
C23 C15 C16 C17 -178.5(6) . . . . ?
C18 C17 C16 C15 0.4(10) . . . . ?
C17 C18 C19 C14 1.8(9) . . . . ?
C17 C18 C19 C20 -179.1(6) . . . . ?
C15 C14 C19 C18 -0.9(8) . . . . ?
N1 C14 C19 C18 176.4(5) . . . . ?
C15 C14 C19 C20 180.0(5) . . . . ?
N1 C14 C19 C20 -2.7(8) . . . . ?
C18 C19 C20 C21 54.6(7) . . . . ?
C14 C19 C20 C21 -126.3(6) . . . . ?
C18 C19 C20 C22 -68.9(7) . . . . ?
C14 C19 C20 C22 110.2(6) . . . . ?
C16 C15 C23 C25 -46.1(8) . . . . ?
C14 C15 C23 C25 135.1(6) . . . . ?
C16 C15 C23 C24 77.3(7) . . . . ?
C14 C15 C23 C24 -101.5(6) . . . . ?
C31 N3 C27 C28 176.6(5) . . . . ?
Mg2 N3 C27 C28 -0.3(7) . . . . ?
C31 N3 C27 C26 -0.5(7) . . . . ?
Mg2 N3 C27 C26 -177.4(4) . . . . ?
N3 C27 C28 C29 -6.7(9) . . . . ?
C26 C27 C28 C29 170.5(5) . . . . ?
C39 N4 C29 C28 -173.3(5) . . . . ?
Mg2 N4 C29 C28 3.9(7) . . . . ?
C39 N4 C29 C30 3.7(7) . . . . ?
Mg2 N4 C29 C30 -179.1(4) . . . . ?
C27 C28 C29 N4 4.7(9) . . . . ?
C27 C28 C29 C30 -172.4(5) . . . . ?
C27 N3 C31 C32 85.8(6) . . . . ?
Mg2 N3 C31 C32 -97.0(5) . . . . ?
C27 N3 C31 C36 -97.0(6) . . . . ?
Mg2 N3 C31 C36 80.2(5) . . . . ?
C36 C31 C32 C33 0.1(8) . . . . ?
N3 C31 C32 C33 177.3(5) . . . . ?
C36 C31 C32 C38 -179.9(5) . . . . ?
N3 C31 C32 C38 -2.8(8) . . . . ?
C31 C32 C33 C34 -0.9(9) . . . . ?
C38 C32 C33 C34 179.2(6) . . . . ?
C32 C33 C34 C35 0.7(9) . . . . ?
C33 C34 C35 C36 0.4(9) . . . . ?
C34 C35 C36 C31 -1.2(8) . . . . ?
C34 C35 C36 C37 177.3(5) . . . . ?
C32 C31 C36 C35 0.9(8) . . . . ?
N3 C31 C36 C35 -176.3(5) . . . . ?
C32 C31 C36 C37 -177.6(5) . . . . ?
N3 C31 C36 C37 5.2(7) . . . . ?
C29 N4 C39 C40 -98.8(6) . . . . ?
Mg2 N4 C39 C40 83.8(5) . . . . ?
C29 N4 C39 C44 84.2(6) . . . . ?
Mg2 N4 C39 C44 -93.3(5) . . . . ?
C44 C39 C40 C41 -1.3(7) . . . . ?
N4 C39 C40 C41 -178.4(5) . . . . ?
C44 C39 C40 C48 179.5(5) . . . . ?
N4 C39 C40 C48 2.4(7) . . . . ?
C39 C40 C41 C42 0.0(8) . . . . ?
C48 C40 C41 C42 179.2(5) . . . . ?
C40 C41 C42 C43 0.6(9) . . . . ?
C41 C42 C43 C44 0.2(9) . . . . ?
C42 C43 C44 C39 -1.5(8) . . . . ?
C42 C43 C44 C45 176.7(6) . . . . ?
C40 C39 C44 C43 2.0(7) . . . . ?
N4 C39 C44 C43 179.1(5) . . . . ?
C40 C39 C44 C45 -176.1(5) . . . . ?
N4 C39 C44 C45 1.0(7) . . . . ?
C43 C44 C45 C46 48.0(8) . . . . ?
C39 C44 C45 C46 -133.9(6) . . . . ?
C43 C44 C45 C47 -75.4(7) . . . . ?
C39 C44 C45 C47 102.7(6) . . . . ?
C41 C40 C48 C49 52.1(7) . . . . ?
C39 C40 C48 C49 -128.7(6) . . . . ?
C41 C40 C48 C50 -68.8(8) . . . . ?
C39 C40 C48 C50 110.4(7) . . . . ?

_refine_diff_density_max         0.438
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.055



####################################################################### 
# 
# 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_mo_20161212a_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1814213'
_audit_update_record             
;
2018-01-02 deposited with the CCDC.
2018-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H58 Mg N4'
_chemical_formula_sum            'C46 H58 Mg N4'
_chemical_formula_weight         691.27

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0139(12)
_cell_length_b                   11.3202(12)
_cell_length_c                   18.565(2)
_cell_angle_alpha                75.316(3)
_cell_angle_beta                 83.401(3)
_cell_angle_gamma                62.905(3)
_cell_volume                     1993.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    9990
_cell_measurement_theta_min      2.2395
_cell_measurement_theta_max      24.9995

_exptl_crystal_description       block
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_F_000             748
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.081
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'FINE-FOCUS SEALED TUBE'
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON'
_diffrn_measurement_method       'PHI AND OMEGA SCANS'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            61939
_diffrn_reflns_av_unetI/netI     0.1044
_diffrn_reflns_av_R_equivalents  0.1560
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.126
_diffrn_reflns_theta_max         25.136
_diffrn_reflns_theta_full        25.136
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7111
_reflns_number_gt                4050
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1090P)²+0.1282P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7082
_refine_ls_number_parameters     472
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1505
_refine_ls_R_factor_gt           0.0747
_refine_ls_wR_factor_ref         0.1991
_refine_ls_wR_factor_gt          0.1632
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N2 N 0.5287(3) 0.4719(3) 0.34120(14) 0.0225(6) Uani 1 1 d . . . . .
C2 C 0.3101(3) 0.7675(3) 0.30584(17) 0.0237(8) Uani 1 1 d . . . . .
N4 N 0.3664(3) 0.3692(2) 0.22754(14) 0.0207(6) Uani 1 1 d . . . . .
C4 C 0.5327(3) 0.5721(3) 0.36358(18) 0.0257(8) Uani 1 1 d . . . . .
N3 N 0.5311(3) 0.5173(3) 0.15624(15) 0.0261(7) Uani 1 1 d . . . . .
C3 C 0.4337(3) 0.7084(3) 0.34378(19) 0.0287(8) Uani 1 1 d . . . . .
H3 H 0.4545 0.7713 0.3589 0.034 Uiso 1 1 calc R U . . .
C7 C 0.7046(3) 0.2529(3) 0.3220(2) 0.0312(9) Uani 1 1 d . . . . .
H7 H 0.6907 0.2873 0.2698 0.037 Uiso 1 1 calc R U . . .
C6 C 0.6284(3) 0.3354(3) 0.37032(18) 0.0254(8) Uani 1 1 d . . . . .
C5 C 0.6504(4) 0.5501(4) 0.4083(2) 0.0413(10) Uani 1 1 d . . . . .
H5A H 0.7357 0.4830 0.3914 0.062 Uiso 1 1 calc R U . . .
H5B H 0.6365 0.5165 0.4612 0.062 Uiso 1 1 calc R U . . .
H5C H 0.6555 0.6365 0.4014 0.062 Uiso 1 1 calc R U . . .
C9 C 0.8220(4) 0.0691(4) 0.4242(2) 0.0483(11) Uani 1 1 d . . . . .
H9 H 0.8892 -0.0213 0.4425 0.058 Uiso 1 1 calc R U . . .
C8 C 0.8006(4) 0.1213(4) 0.3492(2) 0.0421(10) Uani 1 1 d . . . . .
H8 H 0.8526 0.0659 0.3155 0.051 Uiso 1 1 calc R U . . .
C18 C 0.1969(4) 0.8939(3) 0.12233(18) 0.0334(9) Uani 1 1 d . . . . .
H18 H 0.2880 0.8446 0.1474 0.040 Uiso 1 1 calc R U . . .
C11 C 0.6476(4) 0.2799(4) 0.4470(2) 0.0374(9) Uani 1 1 d . . . . .
H11 H 0.5931 0.3327 0.4813 0.045 Uiso 1 1 calc R U . . .
C10 C 0.7452(4) 0.1489(4) 0.4725(2) 0.0487(11) Uani 1 1 d . . . . .
H10 H 0.7597 0.1131 0.5245 0.058 Uiso 1 1 calc R U . . .
C12 C 0.1302(3) 0.7736(3) 0.24618(17) 0.0218(8) Uani 1 1 d . . . . .
C14 C -0.1040(3) 0.8233(3) 0.27182(19) 0.0292(8) Uani 1 1 d . . . . .
H14 H -0.1718 0.8068 0.3031 0.035 Uiso 1 1 calc R U . . .
C15 C -0.1432(4) 0.9229(3) 0.2067(2) 0.0331(9) Uani 1 1 d . . . . .
H15 H -0.2371 0.9769 0.1944 0.040 Uiso 1 1 calc R U . . .
N1 N 0.2700(3) 0.7022(2) 0.27060(13) 0.0187(6) Uani 1 1 d . . . . .
Mg1 Mg 0.41028(11) 0.51656(10) 0.24965(6) 0.0210(3) Uani 1 1 d . . . . .
C1 C 0.2196(4) 0.9160(3) 0.3063(2) 0.0308(9) Uani 1 1 d . . . . .
H1A H 0.2041 0.9707 0.2551 0.046 Uiso 1 1 calc R U . . .
H1B H 0.2642 0.9476 0.3347 0.046 Uiso 1 1 calc R U . . .
H1C H 0.1320 0.9258 0.3295 0.046 Uiso 1 1 calc R U . . .
C16 C -0.0455(4) 0.9431(3) 0.1601(2) 0.0315(9) Uani 1 1 d . . . . .
H16 H -0.0728 1.0092 0.1143 0.038 Uiso 1 1 calc R U . . .
C17 C 0.0922(4) 0.8702(3) 0.17732(18) 0.0258(8) Uani 1 1 d . . . . .
C19 C 0.2048(4) 0.8341(4) 0.0556(2) 0.0472(11) Uani 1 1 d . . . . .
H19A H 0.1135 0.8727 0.0344 0.071 Uiso 1 1 calc R U . . .
H19B H 0.2404 0.7349 0.0720 0.071 Uiso 1 1 calc R U . . .
H19C H 0.2656 0.8563 0.0178 0.071 Uiso 1 1 calc R U . . .
C20 C 0.1631(5) 1.0452(4) 0.0957(2) 0.0527(12) Uani 1 1 d . . . . .
H20A H 0.2380 1.0547 0.0650 0.079 Uiso 1 1 calc R U . . .
H20B H 0.1505 1.0846 0.1389 0.079 Uiso 1 1 calc R U . . .
H20C H 0.0790 1.0932 0.0662 0.079 Uiso 1 1 calc R U . . .
C21 C 0.0734(3) 0.6357(3) 0.36382(18) 0.0258(8) Uani 1 1 d . . . . .
H21 H 0.1624 0.5603 0.3539 0.031 Uiso 1 1 calc R U . . .
C22 C 0.0952(4) 0.6832(4) 0.42902(19) 0.0393(10) Uani 1 1 d . . . . .
H22A H 0.1665 0.7140 0.4163 0.059 Uiso 1 1 calc R U . . .
H22B H 0.1230 0.6075 0.4731 0.059 Uiso 1 1 calc R U . . .
H22C H 0.0100 0.7586 0.4396 0.059 Uiso 1 1 calc R U . . .
C23 C -0.0286(4) 0.5763(4) 0.3870(2) 0.0390(10) Uani 1 1 d . . . . .
H23A H -0.1126 0.6439 0.4046 0.058 Uiso 1 1 calc R U . . .
H23B H 0.0107 0.4944 0.4272 0.058 Uiso 1 1 calc R U . . .
H23C H -0.0492 0.5525 0.3443 0.058 Uiso 1 1 calc R U . . .
C24 C 0.7110(4) 0.3942(4) 0.0721(2) 0.0420(10) Uani 1 1 d . . . . .
H24A H 0.6755 0.4470 0.0221 0.063 Uiso 1 1 calc R U . . .
H24B H 0.7650 0.2978 0.0711 0.063 Uiso 1 1 calc R U . . .
H24C H 0.7687 0.4277 0.0883 0.063 Uiso 1 1 calc R U . . .
C25 C 0.5924(3) 0.4096(3) 0.12612(18) 0.0268(8) Uani 1 1 d . . . . .
C26 C 0.5577(4) 0.3011(3) 0.14322(18) 0.0286(8) Uani 1 1 d . . . . .
H26 H 0.6159 0.2263 0.1218 0.034 Uiso 1 1 calc R U . . .
C27 C 0.4514(3) 0.2841(3) 0.18661(17) 0.0229(8) Uani 1 1 d . . . . .
C28 C 0.4391(4) 0.1577(3) 0.1845(2) 0.0325(9) Uani 1 1 d . . . . .
H28A H 0.3439 0.1817 0.1753 0.049 Uiso 1 1 calc R U . . .
H28B H 0.4689 0.0916 0.2322 0.049 Uiso 1 1 calc R U . . .
H28C H 0.4965 0.1175 0.1444 0.049 Uiso 1 1 calc R U . . .
C29 C 0.2508(3) 0.3460(3) 0.25816(18) 0.0226(8) Uani 1 1 d . . . . .
C30 C 0.1368(4) 0.3959(3) 0.21238(19) 0.0296(8) Uani 1 1 d . . . . .
C31 C 0.0291(4) 0.3668(4) 0.2408(2) 0.0343(9) Uani 1 1 d . . . . .
H31 H -0.0486 0.4000 0.2104 0.041 Uiso 1 1 calc R U . . .
C32 C 0.0321(4) 0.2898(4) 0.3129(2) 0.0357(9) Uani 1 1 d . . . . .
H32 H -0.0417 0.2688 0.3311 0.043 Uiso 1 1 calc R U . . .
C33 C 0.1434(4) 0.2448(3) 0.3570(2) 0.0329(9) Uani 1 1 d . . . . .
H33 H 0.1448 0.1936 0.4064 0.040 Uiso 1 1 calc R U . . .
C34 C 0.2539(3) 0.2716(3) 0.33180(18) 0.0262(8) Uani 1 1 d . . . . .
C35 C 0.3747(4) 0.2187(3) 0.38233(18) 0.0309(9) Uani 1 1 d . . . . .
H35 H 0.4345 0.2622 0.3574 0.037 Uiso 1 1 calc R U . . .
C36 C 0.4595(4) 0.0656(4) 0.3944(2) 0.0561(12) Uani 1 1 d . . . . .
H36A H 0.4911 0.0416 0.3462 0.084 Uiso 1 1 calc R U . . .
H36B H 0.4038 0.0197 0.4190 0.084 Uiso 1 1 calc R U . . .
H36C H 0.5383 0.0365 0.4257 0.084 Uiso 1 1 calc R U . . .
C37 C 0.3323(4) 0.2574(4) 0.4571(2) 0.0469(11) Uani 1 1 d . . . . .
H37A H 0.4138 0.2256 0.4870 0.070 Uiso 1 1 calc R U . . .
H37B H 0.2747 0.2149 0.4834 0.070 Uiso 1 1 calc R U . . .
H37C H 0.2812 0.3567 0.4492 0.070 Uiso 1 1 calc R U . . .
C38 C 0.1293(4) 0.4772(4) 0.1320(2) 0.0377(10) Uani 1 1 d . . . . .
H38 H 0.2122 0.4937 0.1226 0.045 Uiso 1 1 calc R U . . .
C39 C 0.0061(5) 0.6137(4) 0.1191(2) 0.0583(13) Uani 1 1 d . . . . .
H39A H 0.0104 0.6667 0.0690 0.087 Uiso 1 1 calc R U . . .
H39B H 0.0043 0.6628 0.1560 0.087 Uiso 1 1 calc R U . . .
H39C H -0.0767 0.6005 0.1238 0.087 Uiso 1 1 calc R U . . .
C40 C 0.1303(5) 0.3986(4) 0.0769(2) 0.0553(12) Uani 1 1 d . . . . .
H40A H 0.1252 0.4535 0.0262 0.083 Uiso 1 1 calc R U . . .
H40B H 0.0516 0.3783 0.0861 0.083 Uiso 1 1 calc R U . . .
H40C H 0.2146 0.3133 0.0828 0.083 Uiso 1 1 calc R U . . .
C41 C 0.5682(3) 0.6270(3) 0.13158(18) 0.0263(8) Uani 1 1 d . . . . .
C42 C 0.5499(4) 0.7031(3) 0.05830(19) 0.0348(9) Uani 1 1 d . . . . .
H42 H 0.5160 0.6798 0.0220 0.042 Uiso 1 1 calc R U . . .
C43 C 0.5809(4) 0.8118(4) 0.0385(2) 0.0403(10) Uani 1 1 d . . . . .
H43 H 0.5684 0.8624 -0.0117 0.048 Uiso 1 1 calc R U . . .
C44 C 0.6290(4) 0.8485(4) 0.0891(2) 0.0404(10) Uani 1 1 d . . . . .
H44 H 0.6507 0.9234 0.0746 0.048 Uiso 1 1 calc R U . . .
C45 C 0.6456(4) 0.7752(4) 0.1613(2) 0.0479(11) Uani 1 1 d . . . . .
H45 H 0.6772 0.8009 0.1975 0.058 Uiso 1 1 calc R U . . .
C46 C 0.6171(4) 0.6649(4) 0.1821(2) 0.0371(9) Uani 1 1 d . . . . .
H46 H 0.6314 0.6141 0.2323 0.045 Uiso 1 1 calc R U . . .
C13 C 0.0311(3) 0.7470(3) 0.29272(18) 0.0234(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N2 C4 1.323(4) . ?
N2 C6 1.433(4) . ?
N2 Mg1 2.078(3) . ?
C2 N1 1.334(4) . ?
C2 C3 1.396(4) . ?
C2 C1 1.517(4) . ?
N4 C27 1.330(4) . ?
N4 C29 1.440(4) . ?
N4 Mg1 2.076(3) . ?
C4 C3 1.406(5) . ?
C4 C5 1.510(5) . ?
N3 C25 1.328(4) . ?
N3 C41 1.432(4) . ?
N3 Mg1 2.062(3) . ?
C3 H3 0.9500 . ?
C7 C8 1.378(5) . ?
C7 C6 1.386(5) . ?
C7 H7 0.9500 . ?
C6 C11 1.399(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C9 C8 1.368(6) . ?
C9 C10 1.370(6) . ?
C9 H9 0.9500 . ?
C8 H8 0.9500 . ?
C18 C17 1.521(5) . ?
C18 C19 1.532(5) . ?
C18 C20 1.533(5) . ?
C18 H18 1.0000 . ?
C11 C10 1.374(5) . ?
C11 H11 0.9500 . ?
C10 H10 0.9500 . ?
C12 C13 1.407(4) . ?
C12 C17 1.415(4) . ?
C12 N1 1.439(4) . ?
C14 C13 1.379(5) . ?
C14 C15 1.381(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.367(5) . ?
C15 H15 0.9500 . ?
N1 Mg1 2.067(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C16 C17 1.386(5) . ?
C16 H16 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C13 1.520(4) . ?
C21 C22 1.525(5) . ?
C21 C23 1.526(5) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.524(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.400(5) . ?
C26 C27 1.402(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.509(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.405(5) . ?
C29 C34 1.407(4) . ?
C30 C31 1.384(5) . ?
C30 C38 1.531(5) . ?
C31 C32 1.395(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.373(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.388(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.512(5) . ?
C35 C36 1.517(5) . ?
C35 C37 1.521(5) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.504(5) . ?
C38 C40 1.513(5) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C46 1.373(5) . ?
C41 C42 1.394(5) . ?
C42 C43 1.375(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.360(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.369(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.376(5) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 N2 C6 118.2(3) . . ?
C4 N2 Mg1 119.6(2) . . ?
C6 N2 Mg1 120.8(2) . . ?
N1 C2 C3 124.4(3) . . ?
N1 C2 C1 120.2(3) . . ?
C3 C2 C1 115.4(3) . . ?
C27 N4 C29 116.0(3) . . ?
C27 N4 Mg1 120.1(2) . . ?
C29 N4 Mg1 123.7(2) . . ?
N2 C4 C3 123.2(3) . . ?
N2 C4 C5 122.2(3) . . ?
C3 C4 C5 114.5(3) . . ?
C25 N3 C41 119.0(3) . . ?
C25 N3 Mg1 121.7(2) . . ?
C41 N3 Mg1 118.4(2) . . ?
C2 C3 C4 131.3(3) . . ?
C2 C3 H3 114.4 . . ?
C4 C3 H3 114.4 . . ?
C8 C7 C6 120.3(3) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C6 C11 118.4(3) . . ?
C7 C6 N2 119.7(3) . . ?
C11 C6 N2 121.9(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C8 C9 C10 119.2(4) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C9 C8 C7 121.0(4) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C17 C18 C19 108.9(3) . . ?
C17 C18 C20 112.4(3) . . ?
C19 C18 C20 110.0(3) . . ?
C17 C18 H18 108.5 . . ?
C19 C18 H18 108.5 . . ?
C20 C18 H18 108.5 . . ?
C10 C11 C6 120.0(4) . . ?
C10 C11 H11 120.0 . . ?
C6 C11 H11 120.0 . . ?
C9 C10 C11 121.2(4) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C13 C12 C17 120.4(3) . . ?
C13 C12 N1 118.6(3) . . ?
C17 C12 N1 121.0(3) . . ?
C13 C14 C15 121.8(3) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 H14 119.1 . . ?
C16 C15 C14 119.3(3) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C2 N1 C12 115.4(2) . . ?
C2 N1 Mg1 119.4(2) . . ?
C12 N1 Mg1 125.09(19) . . ?
N3 Mg1 N1 118.01(11) . . ?
N3 Mg1 N4 92.56(11) . . ?
N1 Mg1 N4 126.24(11) . . ?
N3 Mg1 N2 107.55(11) . . ?
N1 Mg1 N2 92.69(10) . . ?
N4 Mg1 N2 120.44(11) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C15 C16 C17 122.1(3) . . ?
C15 C16 H16 118.9 . . ?
C17 C16 H16 118.9 . . ?
C16 C17 C12 117.8(3) . . ?
C16 C17 C18 119.9(3) . . ?
C12 C17 C18 122.3(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C13 C21 C22 113.0(3) . . ?
C13 C21 C23 112.4(3) . . ?
C22 C21 C23 108.8(3) . . ?
C13 C21 H21 107.5 . . ?
C22 C21 H21 107.5 . . ?
C23 C21 H21 107.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N3 C25 C26 123.3(3) . . ?
N3 C25 C24 121.3(3) . . ?
C26 C25 C24 115.3(3) . . ?
C25 C26 C27 130.8(3) . . ?
C25 C26 H26 114.6 . . ?
C27 C26 H26 114.6 . . ?
N4 C27 C26 124.8(3) . . ?
N4 C27 C28 120.7(3) . . ?
C26 C27 C28 114.5(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C34 120.8(3) . . ?
C30 C29 N4 118.7(3) . . ?
C34 C29 N4 120.5(3) . . ?
C31 C30 C29 118.4(3) . . ?
C31 C30 C38 119.1(3) . . ?
C29 C30 C38 122.5(3) . . ?
C30 C31 C32 121.6(3) . . ?
C30 C31 H31 119.2 . . ?
C32 C31 H31 119.2 . . ?
C33 C32 C31 118.9(3) . . ?
C33 C32 H32 120.6 . . ?
C31 C32 H32 120.6 . . ?
C32 C33 C34 122.1(3) . . ?
C32 C33 H33 118.9 . . ?
C34 C33 H33 118.9 . . ?
C33 C34 C29 118.2(3) . . ?
C33 C34 C35 120.1(3) . . ?
C29 C34 C35 121.7(3) . . ?
C34 C35 C36 112.4(3) . . ?
C34 C35 C37 112.2(3) . . ?
C36 C35 C37 109.7(3) . . ?
C34 C35 H35 107.4 . . ?
C36 C35 H35 107.4 . . ?
C37 C35 H35 107.4 . . ?
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 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C40 109.8(3) . . ?
C39 C38 C30 112.0(3) . . ?
C40 C38 C30 111.5(3) . . ?
C39 C38 H38 107.8 . . ?
C40 C38 H38 107.8 . . ?
C30 C38 H38 107.8 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C46 C41 C42 117.8(3) . . ?
C46 C41 N3 119.6(3) . . ?
C42 C41 N3 122.6(3) . . ?
C43 C42 C41 120.2(4) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C44 C43 C42 121.5(4) . . ?
C44 C43 H43 119.2 . . ?
C42 C43 H43 119.2 . . ?
C43 C44 C45 118.6(3) . . ?
C43 C44 H44 120.7 . . ?
C45 C44 H44 120.7 . . ?
C44 C45 C46 120.8(4) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 H45 119.6 . . ?
C41 C46 C45 121.1(3) . . ?
C41 C46 H46 119.4 . . ?
C45 C46 H46 119.4 . . ?
C14 C13 C12 118.4(3) . . ?
C14 C13 C21 121.3(3) . . ?
C12 C13 C21 120.3(3) . . ?

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
C6 N2 C4 C3 -174.5(3) . . . . ?
Mg1 N2 C4 C3 19.0(4) . . . . ?
C6 N2 C4 C5 9.9(5) . . . . ?
Mg1 N2 C4 C5 -156.6(3) . . . . ?
N1 C2 C3 C4 -10.0(6) . . . . ?
C1 C2 C3 C4 170.2(3) . . . . ?
N2 C4 C3 C2 6.9(6) . . . . ?
C5 C4 C3 C2 -177.2(4) . . . . ?
C8 C7 C6 C11 -2.5(5) . . . . ?
C8 C7 C6 N2 -179.8(3) . . . . ?
C4 N2 C6 C7 -128.4(3) . . . . ?
Mg1 N2 C6 C7 38.0(4) . . . . ?
C4 N2 C6 C11 54.5(4) . . . . ?
Mg1 N2 C6 C11 -139.1(3) . . . . ?
C10 C9 C8 C7 0.9(6) . . . . ?
C6 C7 C8 C9 0.4(6) . . . . ?
C7 C6 C11 C10 3.4(5) . . . . ?
N2 C6 C11 C10 -179.4(3) . . . . ?
C8 C9 C10 C11 0.0(6) . . . . ?
C6 C11 C10 C9 -2.2(6) . . . . ?
C13 C14 C15 C16 2.6(5) . . . . ?
C3 C2 N1 C12 169.7(3) . . . . ?
C1 C2 N1 C12 -10.5(4) . . . . ?
C3 C2 N1 Mg1 -13.9(4) . . . . ?
C1 C2 N1 Mg1 165.9(2) . . . . ?
C13 C12 N1 C2 -94.2(3) . . . . ?
C17 C12 N1 C2 84.9(4) . . . . ?
C13 C12 N1 Mg1 89.6(3) . . . . ?
C17 C12 N1 Mg1 -91.3(3) . . . . ?
C14 C15 C16 C17 -2.6(5) . . . . ?
C15 C16 C17 C12 -0.8(5) . . . . ?
C15 C16 C17 C18 178.2(3) . . . . ?
C13 C12 C17 C16 4.2(5) . . . . ?
N1 C12 C17 C16 -174.9(3) . . . . ?
C13 C12 C17 C18 -174.8(3) . . . . ?
N1 C12 C17 C18 6.1(4) . . . . ?
C19 C18 C17 C16 -71.3(4) . . . . ?
C20 C18 C17 C16 50.8(4) . . . . ?
C19 C18 C17 C12 107.7(4) . . . . ?
C20 C18 C17 C12 -130.2(3) . . . . ?
C41 N3 C25 C26 -176.1(3) . . . . ?
Mg1 N3 C25 C26 15.0(4) . . . . ?
C41 N3 C25 C24 6.4(5) . . . . ?
Mg1 N3 C25 C24 -162.5(3) . . . . ?
N3 C25 C26 C27 6.4(6) . . . . ?
C24 C25 C26 C27 -175.9(3) . . . . ?
C29 N4 C27 C26 170.1(3) . . . . ?
Mg1 N4 C27 C26 -13.7(4) . . . . ?
C29 N4 C27 C28 -10.3(4) . . . . ?
Mg1 N4 C27 C28 165.9(2) . . . . ?
C25 C26 C27 N4 -6.9(6) . . . . ?
C25 C26 C27 C28 173.4(3) . . . . ?
C27 N4 C29 C30 -81.1(4) . . . . ?
Mg1 N4 C29 C30 102.9(3) . . . . ?
C27 N4 C29 C34 97.2(3) . . . . ?
Mg1 N4 C29 C34 -78.8(3) . . . . ?
C34 C29 C30 C31 -1.8(5) . . . . ?
N4 C29 C30 C31 176.5(3) . . . . ?
C34 C29 C30 C38 180.0(3) . . . . ?
N4 C29 C30 C38 -1.8(5) . . . . ?
C29 C30 C31 C32 -0.1(5) . . . . ?
C38 C30 C31 C32 178.2(3) . . . . ?
C30 C31 C32 C33 1.5(5) . . . . ?
C31 C32 C33 C34 -1.0(5) . . . . ?
C32 C33 C34 C29 -0.8(5) . . . . ?
C32 C33 C34 C35 -179.4(3) . . . . ?
C30 C29 C34 C33 2.3(5) . . . . ?
N4 C29 C34 C33 -176.0(3) . . . . ?
C30 C29 C34 C35 -179.2(3) . . . . ?
N4 C29 C34 C35 2.6(5) . . . . ?
C33 C34 C35 C36 71.8(4) . . . . ?
C29 C34 C35 C36 -106.7(4) . . . . ?
C33 C34 C35 C37 -52.4(4) . . . . ?
C29 C34 C35 C37 129.1(3) . . . . ?
C31 C30 C38 C39 57.8(4) . . . . ?
C29 C30 C38 C39 -124.0(4) . . . . ?
C31 C30 C38 C40 -65.7(4) . . . . ?
C29 C30 C38 C40 112.5(4) . . . . ?
C25 N3 C41 C46 -121.6(4) . . . . ?
Mg1 N3 C41 C46 47.6(4) . . . . ?
C25 N3 C41 C42 62.0(4) . . . . ?
Mg1 N3 C41 C42 -128.8(3) . . . . ?
C46 C41 C42 C43 0.2(5) . . . . ?
N3 C41 C42 C43 176.7(3) . . . . ?
C41 C42 C43 C44 -0.3(6) . . . . ?
C42 C43 C44 C45 -0.5(6) . . . . ?
C43 C44 C45 C46 1.4(6) . . . . ?
C42 C41 C46 C45 0.7(6) . . . . ?
N3 C41 C46 C45 -175.9(3) . . . . ?
C44 C45 C46 C41 -1.5(6) . . . . ?
C15 C14 C13 C12 0.7(5) . . . . ?
C15 C14 C13 C21 -178.8(3) . . . . ?
C17 C12 C13 C14 -4.1(5) . . . . ?
N1 C12 C13 C14 175.0(3) . . . . ?
C17 C12 C13 C21 175.4(3) . . . . ?
N1 C12 C13 C21 -5.5(4) . . . . ?
C22 C21 C13 C14 -97.3(4) . . . . ?
C23 C21 C13 C14 26.3(4) . . . . ?
C22 C21 C13 C12 83.2(4) . . . . ?
C23 C21 C13 C12 -153.2(3) . . . . ?

_refine_diff_density_max         0.563
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.072



####################################################################### 
# 
# 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_4444_a
_database_code_depnum_ccdc_archive 'CCDC 1814217'
_audit_update_record             
;
2018-01-02 deposited with the CCDC.
2018-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H53 Mg N2'
_chemical_formula_sum            'C54 H53 Mg N2'
_chemical_formula_weight         754.29

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

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

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

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

_cell_length_a                   11.4271(14)
_cell_length_b                   17.954(2)
_cell_length_c                   20.908(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.495(3)
_cell_angle_gamma                90
_cell_volume                     4281.6(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    9866
_cell_measurement_theta_min      2.2575
_cell_measurement_theta_max      28.333

_exptl_crystal_description       Block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_F_000             1612
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.080
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'FINE-FOCUS SEALED TUBE'
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON'
_diffrn_measurement_method       'PHI AND OMEGA SCANS'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38616
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.115
_diffrn_reflns_theta_max         28.347
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10690
_reflns_number_gt                7587
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0849P)²+1.9661P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10668
_refine_ls_number_parameters     521
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0559
_refine_ls_wR_factor_ref         0.1664
_refine_ls_wR_factor_gt          0.1467
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.45406(5) 0.57394(3) 0.51238(3) 0.02057(14) Uani 1 1 d . . . . .
C1 C 0.12732(15) 0.68352(11) 0.56016(9) 0.0279(4) Uani 1 1 d . . . . .
H1A H 0.0923 0.7271 0.5382 0.042 Uiso 1 1 calc R U . . .
H1B H 0.1310 0.6919 0.6066 0.042 Uiso 1 1 calc R U . . .
H1C H 0.0793 0.6394 0.5497 0.042 Uiso 1 1 calc R U . . .
N1 N 0.30739(12) 0.60907(8) 0.55549(7) 0.0196(3) Uani 1 1 d . . . . .
N2 N 0.49246(12) 0.68278(8) 0.48844(7) 0.0197(3) Uani 1 1 d . . . . .
C2 C 0.24979(14) 0.67142(10) 0.53852(8) 0.0211(3) Uani 1 1 d . . . . .
C4 C 0.41217(15) 0.73670(10) 0.48322(8) 0.0214(3) Uani 1 1 d . . . . .
C3 C 0.29735(15) 0.72851(10) 0.50286(8) 0.0228(3) Uani 1 1 d . . . . .
H3 H 0.2446 0.7674 0.4900 0.027 Uiso 1 1 calc R U . . .
C6 C 0.25586(14) 0.56287(9) 0.60222(8) 0.0208(3) Uani 1 1 d . . . . .
C5 C 0.44219(17) 0.81186(10) 0.45584(9) 0.0273(4) Uani 1 1 d . . . . .
H5A H 0.4754 0.8050 0.4141 0.041 Uiso 1 1 calc R U . . .
H5B H 0.4996 0.8370 0.4851 0.041 Uiso 1 1 calc R U . . .
H5C H 0.3710 0.8422 0.4506 0.041 Uiso 1 1 calc R U . . .
C7 C 0.18198(15) 0.50377(10) 0.58198(9) 0.0255(4) Uani 1 1 d . . . . .
C8 C 0.13160(15) 0.46043(10) 0.62805(10) 0.0291(4) Uani 1 1 d . . . . .
H8 H 0.0791 0.4217 0.6146 0.035 Uiso 1 1 calc R U . . .
C9 C 0.15568(17) 0.47203(11) 0.69296(10) 0.0304(4) Uani 1 1 d . . . . .
C10 C 0.23311(16) 0.52859(10) 0.71190(9) 0.0270(4) Uani 1 1 d . . . . .
H10 H 0.2531 0.5357 0.7563 0.032 Uiso 1 1 calc R U . . .
C11 C 0.28229(14) 0.57521(9) 0.66759(8) 0.0209(3) Uani 1 1 d . . . . .
C12 C 0.15932(18) 0.48734(13) 0.51163(10) 0.0364(5) Uani 1 1 d . . . . .
H12A H 0.1187 0.5296 0.4907 0.055 Uiso 1 1 calc R U . . .
H12B H 0.1105 0.4426 0.5063 0.055 Uiso 1 1 calc R U . . .
H12C H 0.2341 0.4790 0.4921 0.055 Uiso 1 1 calc R U . . .
C13 C 0.1000(2) 0.42495(14) 0.74221(12) 0.0474(6) Uani 1 1 d . . . . .
H13A H 0.0795 0.3761 0.7237 0.071 Uiso 1 1 calc R U . . .
H13B H 0.0289 0.4496 0.7555 0.071 Uiso 1 1 calc R U . . .
H13C H 0.1552 0.4184 0.7795 0.071 Uiso 1 1 calc R U . . .
C14 C 0.36778(15) 0.63670(9) 0.69033(8) 0.0209(3) Uani 1 1 d . . . . .
H14 H 0.3905 0.6628 0.6507 0.025 Uiso 1 1 calc R U . . .
C15 C 0.31031(15) 0.69544(10) 0.73041(8) 0.0220(3) Uani 1 1 d . . . . .
C16 C 0.28316(16) 0.68353(11) 0.79386(9) 0.0271(4) Uani 1 1 d . . . . .
H16 H 0.3015 0.6370 0.8136 0.033 Uiso 1 1 calc R U . . .
C18 C 0.20424(16) 0.80712(12) 0.80093(10) 0.0337(4) Uani 1 1 d . . . . .
H18 H 0.1688 0.8450 0.8249 0.040 Uiso 1 1 calc R U . . .
C17 C 0.22988(16) 0.73854(12) 0.82846(9) 0.0317(4) Uani 1 1 d . . . . .
H17 H 0.2109 0.7291 0.8713 0.038 Uiso 1 1 calc R U . . .
C19 C 0.23046(17) 0.82013(11) 0.73851(10) 0.0327(4) Uani 1 1 d . . . . .
H19 H 0.2126 0.8670 0.7192 0.039 Uiso 1 1 calc R U . . .
C20 C 0.28301(16) 0.76477(10) 0.70357(9) 0.0273(4) Uani 1 1 d . . . . .
H20 H 0.3006 0.7745 0.6605 0.033 Uiso 1 1 calc R U . . .
C21 C 0.48134(15) 0.60456(10) 0.72147(8) 0.0225(3) Uani 1 1 d . . . . .
C22 C 0.55103(17) 0.64381(11) 0.76695(10) 0.0304(4) Uani 1 1 d . . . . .
H22 H 0.5258 0.6911 0.7811 0.037 Uiso 1 1 calc R U . . .
C23 C 0.65663(18) 0.61478(12) 0.79189(11) 0.0371(5) Uani 1 1 d . . . . .
H23 H 0.7024 0.6421 0.8233 0.045 Uiso 1 1 calc R U . . .
C24 C 0.69584(17) 0.54636(12) 0.77142(10) 0.0351(5) Uani 1 1 d . . . . .
H24 H 0.7682 0.5265 0.7886 0.042 Uiso 1 1 calc R U . . .
C25 C 0.62873(17) 0.50737(11) 0.72583(10) 0.0328(4) Uani 1 1 d . . . . .
H25 H 0.6555 0.4607 0.7111 0.039 Uiso 1 1 calc R U . . .
C26 C 0.52242(16) 0.53579(10) 0.70133(9) 0.0282(4) Uani 1 1 d . . . . .
H26 H 0.4767 0.5079 0.6703 0.034 Uiso 1 1 calc R U . . .
C27 C 0.60744(14) 0.69957(9) 0.46824(8) 0.0199(3) Uani 1 1 d . . . . .
C28 C 0.69726(14) 0.72176(9) 0.51267(8) 0.0216(3) Uani 1 1 d . . . . .
C29 C 0.80820(15) 0.73662(10) 0.49088(9) 0.0258(4) Uani 1 1 d . . . . .
H29 H 0.8696 0.7516 0.5208 0.031 Uiso 1 1 calc R U . . .
C30 C 0.83104(16) 0.73002(10) 0.42653(9) 0.0271(4) Uani 1 1 d . . . . .
C31 C 0.74126(16) 0.70657(10) 0.38389(9) 0.0264(4) Uani 1 1 d . . . . .
H31 H 0.7561 0.7017 0.3399 0.032 Uiso 1 1 calc R U . . .
C32 C 0.63003(15) 0.68994(10) 0.40340(8) 0.0229(4) Uani 1 1 d . . . . .
C33 C 0.53596(17) 0.66184(11) 0.35581(9) 0.0300(4) Uani 1 1 d . . . . .
H33A H 0.4726 0.6986 0.3512 0.045 Uiso 1 1 calc R U . . .
H33B H 0.5048 0.6146 0.3711 0.045 Uiso 1 1 calc R U . . .
H33C H 0.5693 0.6540 0.3142 0.045 Uiso 1 1 calc R U . . .
C34 C 0.95149(18) 0.74585(13) 0.40409(11) 0.0380(5) Uani 1 1 d . . . . .
H34A H 0.9964 0.6994 0.4034 0.057 Uiso 1 1 calc R U . . .
H34B H 0.9920 0.7813 0.4334 0.057 Uiso 1 1 calc R U . . .
H34C H 0.9443 0.7672 0.3609 0.057 Uiso 1 1 calc R U . . .
C35 C 0.67514(14) 0.73070(10) 0.58352(8) 0.0224(3) Uani 1 1 d . . . . .
H35 H 0.6075 0.6974 0.5917 0.027 Uiso 1 1 calc R U . . .
C36 C 0.63726(15) 0.80921(10) 0.60087(9) 0.0245(4) Uani 1 1 d . . . . .
C37 C 0.67463(17) 0.87262(11) 0.57038(10) 0.0323(4) Uani 1 1 d . . . . .
H37 H 0.7260 0.8682 0.5365 0.039 Uiso 1 1 calc R U . . .
C38 C 0.63745(19) 0.94298(12) 0.58894(11) 0.0374(5) Uani 1 1 d . . . . .
H38 H 0.6631 0.9860 0.5673 0.045 Uiso 1 1 calc R U . . .
C39 C 0.56397(18) 0.95060(12) 0.63835(11) 0.0380(5) Uani 1 1 d . . . . .
H39 H 0.5387 0.9986 0.6508 0.046 Uiso 1 1 calc R U . . .
C40 C 0.5272(2) 0.88757(13) 0.66974(11) 0.0407(5) Uani 1 1 d . . . . .
H40 H 0.4771 0.8923 0.7041 0.049 Uiso 1 1 calc R U . . .
C41 C 0.56335(18) 0.81776(12) 0.65101(10) 0.0338(4) Uani 1 1 d . . . . .
H41 H 0.5374 0.7749 0.6727 0.041 Uiso 1 1 calc R U . . .
C42 C 0.77880(15) 0.70235(10) 0.62672(8) 0.0246(4) Uani 1 1 d . . . . .
C43 C 0.85114(18) 0.74904(12) 0.66408(10) 0.0359(5) Uani 1 1 d . . . . .
H43 H 0.8369 0.8012 0.6638 0.043 Uiso 1 1 calc R U . . .
C44 C 0.94446(19) 0.72011(14) 0.70207(11) 0.0430(5) Uani 1 1 d . . . . .
H44 H 0.9933 0.7528 0.7275 0.052 Uiso 1 1 calc R U . . .
C45 C 0.96678(18) 0.64515(14) 0.70326(10) 0.0403(5) Uani 1 1 d . . . . .
H45 H 1.0306 0.6258 0.7294 0.048 Uiso 1 1 calc R U . . .
C46 C 0.89540(19) 0.59816(13) 0.66610(10) 0.0397(5) Uani 1 1 d . . . . .
H46 H 0.9106 0.5461 0.6662 0.048 Uiso 1 1 calc R U . . .
C47 C 0.80188(18) 0.62640(11) 0.62872(10) 0.0326(4) Uani 1 1 d . . . . .
H47 H 0.7525 0.5933 0.6040 0.039 Uiso 1 1 calc R U . . .
C48 C 1.0734(2) 0.55545(16) 0.90470(15) 0.0573(7) Uani 1 1 d . . . . .
H48A H 1.1351 0.5219 0.8915 0.086 Uiso 1 1 calc R U . . .
H48B H 1.0989 0.5794 0.9453 0.086 Uiso 1 1 calc R U . . .
H48C H 1.0581 0.5936 0.8717 0.086 Uiso 1 1 calc R U . . .
C49 C 0.9634(2) 0.51177(13) 0.91318(10) 0.0410(5) Uani 1 1 d . . . . .
C50 C 0.9623(3) 0.43466(14) 0.90777(12) 0.0565(7) Uani 1 1 d . . . . .
H50 H 1.0326 0.4091 0.8994 0.068 Uiso 1 1 calc R U . . .
C51 C 0.8609(4) 0.39471(16) 0.91440(14) 0.0694(9) Uani 1 1 d . . . . .
H51 H 0.8619 0.3420 0.9104 0.083 Uiso 1 1 calc R U . . .
C52 C 0.7587(3) 0.43002(18) 0.92663(13) 0.0670(9) Uani 1 1 d . . . . .
H52 H 0.6890 0.4022 0.9309 0.080 Uiso 1 1 calc R U . . .
C53 C 0.7579(2) 0.50651(16) 0.93267(12) 0.0529(6) Uani 1 1 d . . . . .
H53 H 0.6873 0.5316 0.9413 0.064 Uiso 1 1 calc R U . . .
C54 C 0.8599(2) 0.54662(14) 0.92619(11) 0.0435(5) Uani 1 1 d . . . . .
H54 H 0.8586 0.5992 0.9308 0.052 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N1 2.0502(15) . ?
Mg1 N2 2.0709(16) . ?
Mg1 Mg1 2.9130(12) 3_666 ?
C1 C2 1.512(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
N1 C2 1.336(2) . ?
N1 C6 1.435(2) . ?
N2 C4 1.334(2) . ?
N2 C27 1.436(2) . ?
C2 C3 1.397(2) . ?
C4 C3 1.406(2) . ?
C4 C5 1.513(2) . ?
C3 H3 0.9500 . ?
C6 C11 1.399(2) . ?
C6 C7 1.405(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C7 C8 1.390(3) . ?
C7 C12 1.507(3) . ?
C8 C9 1.384(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.389(3) . ?
C9 C13 1.503(3) . ?
C10 C11 1.392(2) . ?
C10 H10 0.9500 . ?
C11 C14 1.531(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.521(2) . ?
C14 C21 1.529(2) . ?
C14 H14 1.0000 . ?
C15 C20 1.393(3) . ?
C15 C16 1.397(2) . ?
C16 C17 1.387(3) . ?
C16 H16 0.9500 . ?
C18 C19 1.377(3) . ?
C18 C17 1.383(3) . ?
C18 H18 0.9500 . ?
C17 H17 0.9500 . ?
C19 C20 1.391(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.394(3) . ?
C21 C26 1.395(3) . ?
C22 C23 1.387(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.384(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.378(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.387(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.400(2) . ?
C27 C32 1.406(2) . ?
C28 C29 1.399(2) . ?
C28 C35 1.526(2) . ?
C29 C30 1.391(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.383(3) . ?
C30 C34 1.508(3) . ?
C31 C32 1.391(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.507(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.525(2) . ?
C35 C42 1.532(2) . ?
C35 H35 1.0000 . ?
C36 C37 1.385(3) . ?
C36 C41 1.394(3) . ?
C37 C38 1.395(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.377(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.386(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.384(3) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C43 1.385(3) . ?
C42 C47 1.389(3) . ?
C43 C44 1.391(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.370(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.380(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.381(3) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C49 1.501(4) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C54 1.380(3) . ?
C49 C50 1.389(3) . ?
C50 C51 1.378(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.366(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.379(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.384(3) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Mg1 N2 90.40(6) . . ?
N1 Mg1 Mg1 132.20(5) . 3_666 ?
N2 Mg1 Mg1 137.14(5) . 3_666 ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 N1 C6 116.70(14) . . ?
C2 N1 Mg1 122.95(11) . . ?
C6 N1 Mg1 120.12(11) . . ?
C4 N2 C27 117.42(14) . . ?
C4 N2 Mg1 123.36(11) . . ?
C27 N2 Mg1 118.70(10) . . ?
N1 C2 C3 123.73(15) . . ?
N1 C2 C1 119.40(15) . . ?
C3 C2 C1 116.84(15) . . ?
N2 C4 C3 123.34(16) . . ?
N2 C4 C5 120.50(15) . . ?
C3 C4 C5 116.16(15) . . ?
C2 C3 C4 129.27(16) . . ?
C2 C3 H3 115.4 . . ?
C4 C3 H3 115.4 . . ?
C11 C6 C7 120.25(16) . . ?
C11 C6 N1 120.02(15) . . ?
C7 C6 N1 119.69(15) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C8 C7 C6 118.73(17) . . ?
C8 C7 C12 120.86(17) . . ?
C6 C7 C12 120.41(17) . . ?
C9 C8 C7 121.96(17) . . ?
C9 C8 H8 119.0 . . ?
C7 C8 H8 119.0 . . ?
C8 C9 C10 118.36(17) . . ?
C8 C9 C13 121.32(18) . . ?
C10 C9 C13 120.32(19) . . ?
C9 C10 C11 121.72(18) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 H10 119.1 . . ?
C10 C11 C6 118.88(16) . . ?
C10 C11 C14 120.18(16) . . ?
C6 C11 C14 120.89(15) . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C21 114.26(14) . . ?
C15 C14 C11 112.49(14) . . ?
C21 C14 C11 111.66(14) . . ?
C15 C14 H14 105.9 . . ?
C21 C14 H14 105.9 . . ?
C11 C14 H14 105.9 . . ?
C20 C15 C16 117.51(17) . . ?
C20 C15 C14 119.43(16) . . ?
C16 C15 C14 123.05(16) . . ?
C17 C16 C15 121.08(18) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C19 C18 C17 119.52(18) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C17 C16 120.38(19) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C18 C19 C20 120.16(19) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C15 121.35(18) . . ?
C19 C20 H20 119.3 . . ?
C15 C20 H20 119.3 . . ?
C22 C21 C26 117.69(17) . . ?
C22 C21 C14 122.30(16) . . ?
C26 C21 C14 119.86(16) . . ?
C23 C22 C21 120.96(18) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C24 C23 C22 120.53(19) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C25 C24 C23 119.20(18) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C24 C25 C26 120.45(19) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C21 121.17(18) . . ?
C25 C26 H26 119.4 . . ?
C21 C26 H26 119.4 . . ?
C28 C27 C32 120.32(15) . . ?
C28 C27 N2 120.76(15) . . ?
C32 C27 N2 118.86(15) . . ?
C29 C28 C27 118.72(16) . . ?
C29 C28 C35 120.20(15) . . ?
C27 C28 C35 121.07(14) . . ?
C30 C29 C28 121.73(17) . . ?
C30 C29 H29 119.1 . . ?
C28 C29 H29 119.1 . . ?
C31 C30 C29 118.29(16) . . ?
C31 C30 C34 120.79(17) . . ?
C29 C30 C34 120.89(18) . . ?
C30 C31 C32 122.10(16) . . ?
C30 C31 H31 118.9 . . ?
C32 C31 H31 118.9 . . ?
C31 C32 C27 118.76(16) . . ?
C31 C32 C33 120.41(16) . . ?
C27 C32 C33 120.83(16) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 H34A 109.5 . . ?
C30 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C30 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C28 113.23(15) . . ?
C36 C35 C42 112.79(14) . . ?
C28 C35 C42 111.68(14) . . ?
C36 C35 H35 106.2 . . ?
C28 C35 H35 106.2 . . ?
C42 C35 H35 106.2 . . ?
C37 C36 C41 118.27(18) . . ?
C37 C36 C35 123.39(16) . . ?
C41 C36 C35 118.33(17) . . ?
C36 C37 C38 120.57(18) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C39 C38 C37 120.6(2) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C38 C39 C40 119.4(2) . . ?
C38 C39 H39 120.3 . . ?
C40 C39 H39 120.3 . . ?
C41 C40 C39 120.06(19) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C41 C36 121.2(2) . . ?
C40 C41 H41 119.4 . . ?
C36 C41 H41 119.4 . . ?
C43 C42 C47 118.14(18) . . ?
C43 C42 C35 123.02(17) . . ?
C47 C42 C35 118.85(16) . . ?
C42 C43 C44 120.4(2) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 H43 119.8 . . ?
C45 C44 C43 120.8(2) . . ?
C45 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C44 C45 C46 119.2(2) . . ?
C44 C45 H45 120.4 . . ?
C46 C45 H45 120.4 . . ?
C45 C46 C47 120.3(2) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 H46 119.8 . . ?
C46 C47 C42 121.08(19) . . ?
C46 C47 H47 119.5 . . ?
C42 C47 H47 119.5 . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C49 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C54 C49 C50 117.7(2) . . ?
C54 C49 C48 121.4(2) . . ?
C50 C49 C48 121.0(2) . . ?
C51 C50 C49 120.9(3) . . ?
C51 C50 H50 119.5 . . ?
C49 C50 H50 119.5 . . ?
C52 C51 C50 120.7(3) . . ?
C52 C51 H51 119.6 . . ?
C50 C51 H51 119.6 . . ?
C51 C52 C53 119.4(3) . . ?
C51 C52 H52 120.3 . . ?
C53 C52 H52 120.3 . . ?
C52 C53 C54 119.9(3) . . ?
C52 C53 H53 120.1 . . ?
C54 C53 H53 120.1 . . ?
C49 C54 C53 121.4(2) . . ?
C49 C54 H54 119.3 . . ?
C53 C54 H54 119.3 . . ?

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
C6 N1 C2 C3 168.15(16) . . . . ?
Mg1 N1 C2 C3 -17.4(2) . . . . ?
C6 N1 C2 C1 -9.9(2) . . . . ?
Mg1 N1 C2 C1 164.59(12) . . . . ?
C27 N2 C4 C3 -178.15(15) . . . . ?
Mg1 N2 C4 C3 10.2(2) . . . . ?
C27 N2 C4 C5 1.1(2) . . . . ?
Mg1 N2 C4 C5 -170.61(12) . . . . ?
N1 C2 C3 C4 -6.5(3) . . . . ?
C1 C2 C3 C4 171.59(17) . . . . ?
N2 C4 C3 C2 10.4(3) . . . . ?
C5 C4 C3 C2 -168.81(17) . . . . ?
C2 N1 C6 C11 -88.18(19) . . . . ?
Mg1 N1 C6 C11 97.17(16) . . . . ?
C2 N1 C6 C7 93.92(19) . . . . ?
Mg1 N1 C6 C7 -80.73(17) . . . . ?
C11 C6 C7 C8 3.1(2) . . . . ?
N1 C6 C7 C8 -179.04(15) . . . . ?
C11 C6 C7 C12 -176.17(17) . . . . ?
N1 C6 C7 C12 1.7(2) . . . . ?
C6 C7 C8 C9 -2.5(3) . . . . ?
C12 C7 C8 C9 176.69(18) . . . . ?
C7 C8 C9 C10 -0.3(3) . . . . ?
C7 C8 C9 C13 179.66(19) . . . . ?
C8 C9 C10 C11 2.8(3) . . . . ?
C13 C9 C10 C11 -177.22(19) . . . . ?
C9 C10 C11 C6 -2.2(3) . . . . ?
C9 C10 C11 C14 -179.70(17) . . . . ?
C7 C6 C11 C10 -0.7(2) . . . . ?
N1 C6 C11 C10 -178.63(15) . . . . ?
C7 C6 C11 C14 176.69(15) . . . . ?
N1 C6 C11 C14 -1.2(2) . . . . ?
C10 C11 C14 C15 -64.2(2) . . . . ?
C6 C11 C14 C15 118.39(17) . . . . ?
C10 C11 C14 C21 65.8(2) . . . . ?
C6 C11 C14 C21 -111.61(17) . . . . ?
C21 C14 C15 C20 126.33(17) . . . . ?
C11 C14 C15 C20 -105.01(18) . . . . ?
C21 C14 C15 C16 -53.5(2) . . . . ?
C11 C14 C15 C16 75.1(2) . . . . ?
C20 C15 C16 C17 0.7(3) . . . . ?
C14 C15 C16 C17 -179.49(16) . . . . ?
C19 C18 C17 C16 0.9(3) . . . . ?
C15 C16 C17 C18 -1.1(3) . . . . ?
C17 C18 C19 C20 -0.4(3) . . . . ?
C18 C19 C20 C15 0.0(3) . . . . ?
C16 C15 C20 C19 -0.1(3) . . . . ?
C14 C15 C20 C19 -179.97(16) . . . . ?
C15 C14 C21 C22 -25.0(2) . . . . ?
C11 C14 C21 C22 -154.11(17) . . . . ?
C15 C14 C21 C26 159.39(16) . . . . ?
C11 C14 C21 C26 30.3(2) . . . . ?
C26 C21 C22 C23 -0.9(3) . . . . ?
C14 C21 C22 C23 -176.61(18) . . . . ?
C21 C22 C23 C24 0.8(3) . . . . ?
C22 C23 C24 C25 0.1(3) . . . . ?
C23 C24 C25 C26 -0.9(3) . . . . ?
C24 C25 C26 C21 0.7(3) . . . . ?
C22 C21 C26 C25 0.2(3) . . . . ?
C14 C21 C26 C25 175.95(17) . . . . ?
C4 N2 C27 C28 96.40(19) . . . . ?
Mg1 N2 C27 C28 -91.53(17) . . . . ?
C4 N2 C27 C32 -86.60(19) . . . . ?
Mg1 N2 C27 C32 85.47(17) . . . . ?
C32 C27 C28 C29 2.3(2) . . . . ?
N2 C27 C28 C29 179.20(15) . . . . ?
C32 C27 C28 C35 -178.52(16) . . . . ?
N2 C27 C28 C35 -1.6(2) . . . . ?
C27 C28 C29 C30 0.1(3) . . . . ?
C35 C28 C29 C30 -179.13(16) . . . . ?
C28 C29 C30 C31 -1.4(3) . . . . ?
C28 C29 C30 C34 -179.62(18) . . . . ?
C29 C30 C31 C32 0.3(3) . . . . ?
C34 C30 C31 C32 178.52(18) . . . . ?
C30 C31 C32 C27 2.0(3) . . . . ?
C30 C31 C32 C33 -177.72(17) . . . . ?
C28 C27 C32 C31 -3.3(3) . . . . ?
N2 C27 C32 C31 179.70(15) . . . . ?
C28 C27 C32 C33 176.46(16) . . . . ?
N2 C27 C32 C33 -0.6(2) . . . . ?
C29 C28 C35 C36 88.5(2) . . . . ?
C27 C28 C35 C36 -90.74(19) . . . . ?
C29 C28 C35 C42 -40.2(2) . . . . ?
C27 C28 C35 C42 140.63(16) . . . . ?
C28 C35 C36 C37 -31.9(2) . . . . ?
C42 C35 C36 C37 96.1(2) . . . . ?
C28 C35 C36 C41 149.63(17) . . . . ?
C42 C35 C36 C41 -82.3(2) . . . . ?
C41 C36 C37 C38 -1.0(3) . . . . ?
C35 C36 C37 C38 -179.45(18) . . . . ?
C36 C37 C38 C39 0.7(3) . . . . ?
C37 C38 C39 C40 0.1(3) . . . . ?
C38 C39 C40 C41 -0.6(3) . . . . ?
C39 C40 C41 C36 0.3(3) . . . . ?
C37 C36 C41 C40 0.5(3) . . . . ?
C35 C36 C41 C40 179.04(19) . . . . ?
C36 C35 C42 C43 -17.7(2) . . . . ?
C28 C35 C42 C43 111.2(2) . . . . ?
C36 C35 C42 C47 162.36(17) . . . . ?
C28 C35 C42 C47 -68.8(2) . . . . ?
C47 C42 C43 C44 0.4(3) . . . . ?
C35 C42 C43 C44 -179.58(19) . . . . ?
C42 C43 C44 C45 0.1(3) . . . . ?
C43 C44 C45 C46 0.1(3) . . . . ?
C44 C45 C46 C47 -0.7(3) . . . . ?
C45 C46 C47 C42 1.2(3) . . . . ?
C43 C42 C47 C46 -1.0(3) . . . . ?
C35 C42 C47 C46 178.95(17) . . . . ?
C54 C49 C50 C51 0.8(4) . . . . ?
C48 C49 C50 C51 -178.8(2) . . . . ?
C49 C50 C51 C52 -0.2(4) . . . . ?
C50 C51 C52 C53 -0.3(4) . . . . ?
C51 C52 C53 C54 0.1(4) . . . . ?
C50 C49 C54 C53 -1.0(3) . . . . ?
C48 C49 C54 C53 178.6(2) . . . . ?
C52 C53 C54 C49 0.5(4) . . . . ?

_refine_diff_density_max         2.047
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.060



####################################################################### 
# 
# 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_2222a_a
_database_code_depnum_ccdc_archive 'CCDC 1814214'
_audit_update_record             
;
2018-01-02 deposited with the CCDC.
2018-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H49 Cl2 N2'
_chemical_formula_sum            'C48 H49 Cl2 N2'
_chemical_formula_weight         724.79

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'

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

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

_cell_length_a                   21.607(2)
_cell_length_b                   13.2782(12)
_cell_length_c                   14.0261(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4024.1(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    9435
_cell_measurement_theta_min      2.4305
_cell_measurement_theta_max      34.139

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_F_000             1540
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.197
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'FINE-FOCUS SEALED TUBE'
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON'
_diffrn_measurement_method       'PHI AND OMEGA SCANS'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50200
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.885
_diffrn_reflns_theta_max         34.222
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8345
_reflns_number_gt                6250
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0975P)²+2.0554P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8309
_refine_ls_number_parameters     243
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0641
_refine_ls_wR_factor_ref         0.1939
_refine_ls_wR_factor_gt          0.1752
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.338
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C2 C 0.30768(6) 0.75005(9) 0.29380(9) 0.0229(2) Uani 1 1 d . . . . .
H2 H 0.2725(14) 0.750(3) 0.417(2) 0.111(13) Uiso 1 1 d D . . . .
Cl1 Cl 0.20258(3) 1.17193(6) 0.45106(6) 0.0807(3) Uani 1 1 d . . . . .
N1 N 0.31121(5) 0.74978(8) 0.38840(7) 0.02071(19) Uani 1 1 d . . . . .
C1 C 0.36529(7) 0.75050(12) 0.23397(10) 0.0320(3) Uani 1 1 d . . . . .
H1A H 0.3878 0.6872 0.2434 0.048 Uiso 1 1 calc R U . . .
H1B H 0.3916 0.8072 0.2529 0.048 Uiso 1 1 calc R U . . .
H1C H 0.3540 0.7574 0.1666 0.048 Uiso 1 1 calc R U . . .
C3 C 0.2500 0.7500 0.24765(12) 0.0233(3) Uani 1 2 d S T P . .
H3 H 0.2500 0.7500 0.1799 0.028 Uiso 1 2 calc R U P . .
C4 C 0.36746(5) 0.74725(8) 0.44042(8) 0.01862(19) Uani 1 1 d . . . . .
C6 C 0.44926(6) 0.65315(9) 0.51563(10) 0.0243(2) Uani 1 1 d . . . . .
H6 H 0.4695 0.5907 0.5268 0.029 Uiso 1 1 calc R U . . .
C5 C 0.39651(6) 0.65471(9) 0.45866(9) 0.0244(2) Uani 1 1 d . . . . .
C7 C 0.47330(5) 0.74031(9) 0.55674(9) 0.0203(2) Uani 1 1 d . . . . .
C8 C 0.44361(5) 0.83133(8) 0.53806(8) 0.0188(2) Uani 1 1 d . . . . .
H8 H 0.4594 0.8915 0.5655 0.023 Uiso 1 1 calc R U . . .
C9 C 0.39113(5) 0.83637(8) 0.48002(8) 0.01694(18) Uani 1 1 d . . . . .
C10 C 0.37029(9) 0.55832(11) 0.41952(15) 0.0425(4) Uani 1 1 d . . . . .
H10A H 0.3735 0.5587 0.3498 0.064 Uiso 1 1 calc R U . . .
H10B H 0.3267 0.5524 0.4381 0.064 Uiso 1 1 calc R U . . .
H10C H 0.3936 0.5010 0.4451 0.064 Uiso 1 1 calc R U . . .
C11 C 0.52804(6) 0.73367(10) 0.62282(11) 0.0298(3) Uani 1 1 d . . . . .
H11A H 0.5638 0.7071 0.5880 0.045 Uiso 1 1 calc R U . . .
H11B H 0.5181 0.6887 0.6761 0.045 Uiso 1 1 calc R U . . .
H11C H 0.5378 0.8009 0.6474 0.045 Uiso 1 1 calc R U . . .
C12 C 0.35983(5) 0.93607(8) 0.45685(8) 0.01880(19) Uani 1 1 d . . . . .
H12 H 0.3153 0.9201 0.4449 0.023 Uiso 1 1 calc R U . . .
C13 C 0.36090(5) 1.00972(8) 0.53988(8) 0.01873(19) Uani 1 1 d . . . . .
C14 C 0.31897(6) 0.99734(11) 0.61480(10) 0.0281(3) Uani 1 1 d . . . . .
H14 H 0.2900 0.9435 0.6129 0.034 Uiso 1 1 calc R U . . .
C15 C 0.31910(7) 1.06286(13) 0.69209(10) 0.0360(3) Uani 1 1 d . . . . .
H15 H 0.2904 1.0532 0.7425 0.043 Uiso 1 1 calc R U . . .
C16 C 0.36064(7) 1.14189(13) 0.69628(10) 0.0346(3) Uani 1 1 d . . . . .
H16 H 0.3604 1.1867 0.7491 0.042 Uiso 1 1 calc R U . . .
C17 C 0.40241(7) 1.15496(11) 0.62307(11) 0.0322(3) Uani 1 1 d . . . . .
H17 H 0.4313 1.2088 0.6256 0.039 Uiso 1 1 calc R U . . .
C18 C 0.40234(6) 1.08933(10) 0.54520(9) 0.0247(2) Uani 1 1 d . . . . .
H18 H 0.4312 1.0994 0.4950 0.030 Uiso 1 1 calc R U . . .
C19 C 0.38466(6) 0.98107(9) 0.36428(8) 0.0223(2) Uani 1 1 d . . . . .
C20 C 0.34489(8) 1.03445(14) 0.30514(12) 0.0405(4) Uani 1 1 d . . . . .
H20 H 0.3030 1.0440 0.3236 0.049 Uiso 1 1 calc R U . . .
C21 C 0.36586(12) 1.07423(16) 0.21875(13) 0.0547(5) Uani 1 1 d . . . . .
H21 H 0.3380 1.1094 0.1784 0.066 Uiso 1 1 calc R U . . .
C22 C 0.42661(11) 1.06275(13) 0.19180(11) 0.0494(5) Uani 1 1 d . . . . .
H22 H 0.4407 1.0899 0.1330 0.059 Uiso 1 1 calc R U . . .
C23 C 0.46678(9) 1.01172(11) 0.25039(11) 0.0385(4) Uani 1 1 d . . . . .
H23 H 0.5089 1.0044 0.2324 0.046 Uiso 1 1 calc R U . . .
C24 C 0.44606(7) 0.97055(10) 0.33630(10) 0.0273(2) Uani 1 1 d . . . . .
H24 H 0.4742 0.9350 0.3760 0.033 Uiso 1 1 calc R U . . .
C25 C 0.2500 1.2500 0.51653(16) 0.0362(4) Uani 1 2 d S T P . .
H25A H 0.2237 1.2923 0.5583 0.043 Uiso 0.5 1 calc R U P . .
H25B H 0.2763 1.2077 0.5583 0.043 Uiso 0.5 1 calc R U P . .


_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
C2 N1 1.3289(16) . ?
C2 C3 1.4044(15) . ?
C2 C1 1.5012(17) . ?
Cl1 C25 1.7226(13) . ?
N1 C4 1.4180(15) . ?
N1 H2 0.93(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C3 C2 1.4044(15) 2_565 ?
C3 H3 0.9500 . ?
C4 C5 1.4033(17) . ?
C4 C9 1.4037(15) . ?
C6 C5 1.3921(18) . ?
C6 C7 1.3934(17) . ?
C6 H6 0.9500 . ?
C5 C10 1.5035(19) . ?
C7 C8 1.3931(15) . ?
C7 C11 1.5052(17) . ?
C8 C9 1.3976(15) . ?
C8 H8 0.9500 . ?
C9 C12 1.5217(15) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.5211(16) . ?
C12 C19 1.5266(17) . ?
C12 H12 1.0000 . ?
C13 C18 1.3873(17) . ?
C13 C14 1.3972(17) . ?
C14 C15 1.390(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.382(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.378(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.3973(18) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.3888(18) . ?
C19 C24 1.3906(18) . ?
C20 C21 1.397(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.374(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.374(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.3969(19) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 Cl1 1.7226(13) 2_575 ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?

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 C2 C3 120.74(11) . . ?
N1 C2 C1 120.70(12) . . ?
C3 C2 C1 118.57(12) . . ?
C2 N1 C4 124.27(10) . . ?
C2 N1 H2 112(2) . . ?
C4 N1 H2 124(2) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C3 C2 125.11(15) 2_565 . ?
C2 C3 H3 117.4 2_565 . ?
C2 C3 H3 117.4 . . ?
C5 C4 C9 120.20(10) . . ?
C5 C4 N1 119.87(10) . . ?
C9 C4 N1 119.73(10) . . ?
C5 C6 C7 122.03(11) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C6 C5 C4 118.94(11) . . ?
C6 C5 C10 120.36(12) . . ?
C4 C5 C10 120.68(12) . . ?
C8 C7 C6 118.10(11) . . ?
C8 C7 C11 121.90(11) . . ?
C6 C7 C11 119.94(11) . . ?
C7 C8 C9 121.65(10) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C8 C9 C4 119.06(10) . . ?
C8 C9 C12 121.78(9) . . ?
C4 C9 C12 119.14(10) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C9 112.90(9) . . ?
C13 C12 C19 113.22(9) . . ?
C9 C12 C19 111.47(9) . . ?
C13 C12 H12 106.2 . . ?
C9 C12 H12 106.2 . . ?
C19 C12 H12 106.2 . . ?
C18 C13 C14 117.89(11) . . ?
C18 C13 C12 122.74(10) . . ?
C14 C13 C12 119.37(11) . . ?
C15 C14 C13 120.77(13) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C16 C15 C14 120.64(13) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C17 C16 C15 119.29(13) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C16 C17 C18 120.21(14) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C13 C18 C17 121.19(12) . . ?
C13 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C20 C19 C24 118.23(13) . . ?
C20 C19 C12 119.36(12) . . ?
C24 C19 C12 122.41(11) . . ?
C19 C20 C21 120.68(17) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C22 C21 C20 120.42(17) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C23 C22 C21 119.57(15) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C24 120.43(16) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C19 C24 C23 120.66(14) . . ?
C19 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
Cl1 C25 Cl1 115.58(14) 2_575 . ?
Cl1 C25 H25A 108.4 2_575 . ?
Cl1 C25 H25A 108.4 . . ?
Cl1 C25 H25B 108.4 2_575 . ?
Cl1 C25 H25B 108.4 . . ?
H25A C25 H25B 107.4 . . ?

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
C3 C2 N1 C4 178.34(9) . . . . ?
C1 C2 N1 C4 -1.71(18) . . . . ?
N1 C2 C3 C2 0.18(8) . . . 2_565 ?
C1 C2 C3 C2 -179.77(13) . . . 2_565 ?
C2 N1 C4 C5 -84.37(15) . . . . ?
C2 N1 C4 C9 100.80(14) . . . . ?
C7 C6 C5 C4 1.40(19) . . . . ?
C7 C6 C5 C10 -177.03(14) . . . . ?
C9 C4 C5 C6 -0.62(18) . . . . ?
N1 C4 C5 C6 -175.43(11) . . . . ?
C9 C4 C5 C10 177.81(13) . . . . ?
N1 C4 C5 C10 2.99(19) . . . . ?
C5 C6 C7 C8 -1.13(18) . . . . ?
C5 C6 C7 C11 176.10(12) . . . . ?
C6 C7 C8 C9 0.09(17) . . . . ?
C11 C7 C8 C9 -177.09(11) . . . . ?
C7 C8 C9 C4 0.65(17) . . . . ?
C7 C8 C9 C12 -177.97(10) . . . . ?
C5 C4 C9 C8 -0.38(16) . . . . ?
N1 C4 C9 C8 174.44(10) . . . . ?
C5 C4 C9 C12 178.28(10) . . . . ?
N1 C4 C9 C12 -6.90(15) . . . . ?
C8 C9 C12 C13 -36.13(14) . . . . ?
C4 C9 C12 C13 145.25(10) . . . . ?
C8 C9 C12 C19 92.62(13) . . . . ?
C4 C9 C12 C19 -86.00(12) . . . . ?
C9 C12 C13 C18 101.47(13) . . . . ?
C19 C12 C13 C18 -26.37(15) . . . . ?
C9 C12 C13 C14 -78.10(13) . . . . ?
C19 C12 C13 C14 154.06(11) . . . . ?
C18 C13 C14 C15 -0.13(19) . . . . ?
C12 C13 C14 C15 179.46(12) . . . . ?
C13 C14 C15 C16 0.2(2) . . . . ?
C14 C15 C16 C17 -0.4(2) . . . . ?
C15 C16 C17 C18 0.5(2) . . . . ?
C14 C13 C18 C17 0.23(19) . . . . ?
C12 C13 C18 C17 -179.34(12) . . . . ?
C16 C17 C18 C13 -0.4(2) . . . . ?
C13 C12 C19 C20 -86.08(15) . . . . ?
C9 C12 C19 C20 145.34(13) . . . . ?
C13 C12 C19 C24 94.05(13) . . . . ?
C9 C12 C19 C24 -34.53(15) . . . . ?
C24 C19 C20 C21 1.6(2) . . . . ?
C12 C19 C20 C21 -178.30(16) . . . . ?
C19 C20 C21 C22 -1.3(3) . . . . ?
C20 C21 C22 C23 0.0(3) . . . . ?
C21 C22 C23 C24 0.8(3) . . . . ?
C20 C19 C24 C23 -0.7(2) . . . . ?
C12 C19 C24 C23 179.12(12) . . . . ?
C22 C23 C24 C19 -0.4(2) . . . . ?

_refine_diff_density_max         1.088
_refine_diff_density_min         -1.386
_refine_diff_density_rms         0.070



####################################################################### 
# 
# 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_1111_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1814216'
_audit_update_record             
;
2018-01-02 deposited with the CCDC.
2018-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C51 H55 I Mg N2 O'
_chemical_formula_sum            'C51 H55 I Mg N2 O'
_chemical_formula_weight         863.18

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   25.689(3)
_cell_length_b                   11.0511(14)
_cell_length_c                   32.698(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.996(3)
_cell_angle_gamma                90
_cell_volume                     8923.3(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9924
_cell_measurement_theta_min      2.273
_cell_measurement_theta_max      29.9415

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_F_000             3584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.770
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'FINE-FOCUS SEALED TUBE'
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON'
_diffrn_measurement_method       'PHI AND OMEGA SCANS'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30653
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         2.273
_diffrn_reflns_theta_max         30.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             14202
_reflns_number_gt                9596
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0597P)²+14.1662P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13941
_refine_ls_number_parameters     513
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0517
_refine_ls_wR_factor_ref         0.1396
_refine_ls_wR_factor_gt          0.1234
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.31403(2) 0.08633(2) 0.27824(2) 0.05807(9) Uani 1 1 d . . . . .
C1 C 0.33842(11) 0.1307(3) 0.46674(9) 0.0439(6) Uani 1 1 d . . . . .
H1A H 0.3012 0.1559 0.4587 0.066 Uiso 1 1 calc R U . . .
H1B H 0.3586 0.1789 0.4902 0.066 Uiso 1 1 calc R U . . .
H1C H 0.3406 0.0470 0.4750 0.066 Uiso 1 1 calc R U . . .
N1 N 0.33805(7) 0.21862(17) 0.39728(6) 0.0274(4) Uani 1 1 d . . . . .
O1 O 0.36115(8) 0.38738(18) 0.31703(6) 0.0434(4) Uani 1 1 d . . . . .
Mg1 Mg 0.36842(3) 0.21987(7) 0.34540(2) 0.02908(16) Uani 1 1 d . . . . .
N2 N 0.44401(7) 0.16275(17) 0.37730(6) 0.0287(4) Uani 1 1 d . . . . .
C2 C 0.36181(9) 0.1465(2) 0.42942(8) 0.0306(5) Uani 1 1 d . . . . .
C6 C 0.29482(9) 0.2928(2) 0.40261(7) 0.0284(4) Uani 1 1 d . . . . .
C5 C 0.50000(10) 0.0237(3) 0.43079(10) 0.0450(6) Uani 1 1 d . . . . .
H5A H 0.5211 0.0188 0.4107 0.068 Uiso 1 1 calc R U . . .
H5B H 0.4910 -0.0564 0.4379 0.068 Uiso 1 1 calc R U . . .
H5C H 0.5206 0.0643 0.4560 0.068 Uiso 1 1 calc R U . . .
C4 C 0.44878(9) 0.0935(2) 0.41140(8) 0.0315(5) Uani 1 1 d . . . . .
C3 C 0.40929(10) 0.0818(2) 0.43304(9) 0.0362(5) Uani 1 1 d . . . . .
H3 H 0.4158 0.0204 0.4533 0.043 Uiso 1 1 calc R U . . .
C7 C 0.24081(9) 0.2631(2) 0.38326(7) 0.0288(4) Uani 1 1 d . . . . .
C9 C 0.21198(11) 0.4399(2) 0.41501(9) 0.0404(6) Uani 1 1 d . . . . .
C8 C 0.20061(10) 0.3373(2) 0.39016(8) 0.0368(5) Uani 1 1 d . . . . .
H8 H 0.1646 0.3172 0.3776 0.044 Uiso 1 1 calc R U . . .
C10 C 0.26561(12) 0.4696(3) 0.43230(9) 0.0426(6) Uani 1 1 d . . . . .
H10 H 0.2741 0.5400 0.4484 0.051 Uiso 1 1 calc R U . . .
C11 C 0.30724(10) 0.3982(2) 0.42657(8) 0.0367(5) Uani 1 1 d . . . . .
C12 C 0.36500(12) 0.4343(3) 0.44632(11) 0.0530(8) Uani 1 1 d . . . . .
H12A H 0.3842 0.4347 0.4249 0.079 Uiso 1 1 calc R U . . .
H12B H 0.3817 0.3775 0.4682 0.079 Uiso 1 1 calc R U . . .
H12C H 0.3661 0.5137 0.4584 0.079 Uiso 1 1 calc R U . . .
C13 C 0.16736(13) 0.5150(3) 0.42304(12) 0.0576(8) Uani 1 1 d . . . . .
H13A H 0.1728 0.5983 0.4169 0.086 Uiso 1 1 calc R U . . .
H13B H 0.1675 0.5072 0.4523 0.086 Uiso 1 1 calc R U . . .
H13C H 0.1332 0.4877 0.4051 0.086 Uiso 1 1 calc R U . . .
C14 C 0.22645(9) 0.1483(2) 0.35692(8) 0.0305(5) Uani 1 1 d . . . . .
H14 H 0.2546 0.1374 0.3422 0.037 Uiso 1 1 calc R U . . .
C15 C 0.17324(9) 0.1619(2) 0.32249(8) 0.0332(5) Uani 1 1 d . . . . .
C17 C 0.07851(11) 0.1236(3) 0.29186(10) 0.0504(7) Uani 1 1 d . . . . .
H17 H 0.0472 0.0825 0.2926 0.061 Uiso 1 1 calc R U . . .
C16 C 0.12632(10) 0.1021(3) 0.32319(9) 0.0394(6) Uani 1 1 d . . . . .
H16 H 0.1268 0.0470 0.3448 0.047 Uiso 1 1 calc R U . . .
C18 C 0.07687(12) 0.2041(3) 0.26000(10) 0.0545(8) Uani 1 1 d . . . . .
H18 H 0.0445 0.2189 0.2393 0.065 Uiso 1 1 calc R U . . .
C19 C 0.12316(13) 0.2630(3) 0.25872(10) 0.0580(8) Uani 1 1 d . . . . .
H19 H 0.1224 0.3178 0.2370 0.070 Uiso 1 1 calc R U . . .
C01D C 0.42693(14) 0.3513(4) 0.27820(10) 0.0586(8) Uani 1 1 d . . . . .
H01A H 0.4231 0.2653 0.2805 0.088 Uiso 1 1 calc R U . . .
H01B H 0.4553 0.3799 0.3020 0.088 Uiso 1 1 calc R U . . .
H01C H 0.4359 0.3695 0.2522 0.088 Uiso 1 1 calc R U . . .
C01G C 0.31305(15) 0.4558(4) 0.31776(12) 0.0634(9) Uani 1 1 d . . . . .
H01D H 0.2960 0.4175 0.3374 0.076 Uiso 1 1 calc R U . . .
H01E H 0.2876 0.4534 0.2897 0.076 Uiso 1 1 calc R U . . .
C01I C 0.37527(15) 0.4116(3) 0.27799(10) 0.0577(8) Uani 1 1 d . . . . .
H01F H 0.3788 0.4982 0.2747 0.069 Uiso 1 1 calc R U . . .
H01G H 0.3466 0.3826 0.2540 0.069 Uiso 1 1 calc R U . . .
C01K C 0.3248(2) 0.5832(4) 0.33043(18) 0.1017(17) Uani 1 1 d . . . . .
H01H H 0.3346 0.6260 0.3081 0.153 Uiso 1 1 calc R U . . .
H01I H 0.3541 0.5866 0.3560 0.153 Uiso 1 1 calc R U . . .
H01J H 0.2932 0.6198 0.3354 0.153 Uiso 1 1 calc R U . . .
C20 C 0.17103(12) 0.2413(3) 0.28954(10) 0.0498(7) Uani 1 1 d . . . . .
H20 H 0.2024 0.2809 0.2881 0.060 Uiso 1 1 calc R U . . .
C21 C 0.22909(9) 0.0379(2) 0.38514(8) 0.0350(5) Uani 1 1 d . . . . .
C22 C 0.20624(12) 0.0368(3) 0.41849(10) 0.0482(7) Uani 1 1 d . . . . .
H22 H 0.1882 0.1052 0.4240 0.058 Uiso 1 1 calc R U . . .
C23 C 0.20962(13) -0.0641(3) 0.44399(12) 0.0584(8) Uani 1 1 d . . . . .
H23 H 0.1936 -0.0634 0.4662 0.070 Uiso 1 1 calc R U . . .
C24 C 0.23619(14) -0.1641(3) 0.43676(13) 0.0636(10) Uani 1 1 d . . . . .
H24 H 0.2387 -0.2317 0.4541 0.076 Uiso 1 1 calc R U . . .
C25 C 0.25918(15) -0.1652(3) 0.40413(13) 0.0651(10) Uani 1 1 d . . . . .
H25 H 0.2773 -0.2341 0.3991 0.078 Uiso 1 1 calc R U . . .
C26 C 0.25598(12) -0.0647(3) 0.37804(11) 0.0494(7) Uani 1 1 d . . . . .
H26 H 0.2720 -0.0665 0.3558 0.059 Uiso 1 1 calc R U . . .
C27 C 0.49169(8) 0.1814(2) 0.36367(7) 0.0284(4) Uani 1 1 d . . . . .
C28 C 0.52530(8) 0.2792(2) 0.37947(7) 0.0273(4) Uani 1 1 d . . . . .
C29 C 0.57095(9) 0.2971(2) 0.36539(8) 0.0332(5) Uani 1 1 d . . . . .
H29 H 0.5930 0.3636 0.3754 0.040 Uiso 1 1 calc R U . . .
C30 C 0.58480(10) 0.2194(3) 0.33705(8) 0.0377(5) Uani 1 1 d . . . . .
C31 C 0.55034(11) 0.1248(3) 0.32132(8) 0.0418(6) Uani 1 1 d . . . . .
H31 H 0.5586 0.0731 0.3015 0.050 Uiso 1 1 calc R U . . .
C32 C 0.50395(10) 0.1035(2) 0.33381(8) 0.0354(5) Uani 1 1 d . . . . .
C33 C 0.46822(12) -0.0010(3) 0.31540(11) 0.0536(8) Uani 1 1 d . . . . .
H33A H 0.4384 0.0270 0.2927 0.080 Uiso 1 1 calc R U . . .
H33B H 0.4548 -0.0375 0.3371 0.080 Uiso 1 1 calc R U . . .
H33C H 0.4886 -0.0596 0.3046 0.080 Uiso 1 1 calc R U . . .
C34 C 0.63686(12) 0.2347(4) 0.32523(10) 0.0567(8) Uani 1 1 d . . . . .
H34A H 0.6344 0.1933 0.2989 0.085 Uiso 1 1 calc R U . . .
H34B H 0.6661 0.2012 0.3472 0.085 Uiso 1 1 calc R U . . .
H34C H 0.6434 0.3192 0.3220 0.085 Uiso 1 1 calc R U . . .
C35 C 0.51401(8) 0.3616(2) 0.41315(7) 0.0277(4) Uani 1 1 d . . . . .
H35 H 0.4751 0.3550 0.4103 0.033 Uiso 1 1 calc R U . . .
C36 C 0.54260(9) 0.3195(2) 0.45777(7) 0.0296(4) Uani 1 1 d . . . . .
C37 C 0.59284(10) 0.2648(3) 0.46811(8) 0.0387(5) Uani 1 1 d . . . . .
H37 H 0.6105 0.2537 0.4471 0.046 Uiso 1 1 calc R U . . .
C38 C 0.61731(12) 0.2263(3) 0.50908(9) 0.0476(7) Uani 1 1 d . . . . .
H38 H 0.6513 0.1902 0.5155 0.057 Uiso 1 1 calc R U . . .
C39 C 0.59157(14) 0.2412(3) 0.54018(9) 0.0505(7) Uani 1 1 d . . . . .
H39 H 0.6078 0.2144 0.5677 0.061 Uiso 1 1 calc R U . . .
C40 C 0.54205(14) 0.2954(3) 0.53070(9) 0.0513(7) Uani 1 1 d . . . . .
H40 H 0.5246 0.3063 0.5519 0.062 Uiso 1 1 calc R U . . .
C41 C 0.51786(11) 0.3342(3) 0.48995(9) 0.0411(6) Uani 1 1 d . . . . .
H41 H 0.4841 0.3712 0.4839 0.049 Uiso 1 1 calc R U . . .
C42 C 0.52468(9) 0.4941(2) 0.40562(8) 0.0312(5) Uani 1 1 d . . . . .
C43 C 0.56932(11) 0.5556(2) 0.42917(10) 0.0439(6) Uani 1 1 d . . . . .
H43 H 0.5942 0.5168 0.4514 0.053 Uiso 1 1 calc R U . . .
C44 C 0.57745(13) 0.6761(3) 0.41992(12) 0.0545(8) Uani 1 1 d . . . . .
H44 H 0.6081 0.7168 0.4358 0.065 Uiso 1 1 calc R U . . .
C45 C 0.54135(15) 0.7344(3) 0.38819(11) 0.0560(8) Uani 1 1 d . . . . .
H45 H 0.5473 0.8145 0.3820 0.067 Uiso 1 1 calc R U . . .
C46 C 0.49616(17) 0.6754(3) 0.36527(11) 0.0609(9) Uani 1 1 d . . . . .
H46 H 0.4709 0.7156 0.3436 0.073 Uiso 1 1 calc R U . . .
C47 C 0.48771(13) 0.5557(3) 0.37410(9) 0.0476(7) Uani 1 1 d . . . . .
H47 H 0.4566 0.5164 0.3585 0.057 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Mg1 2.6948(8) . ?
C1 C2 1.512(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
N1 C2 1.326(3) . ?
N1 C6 1.429(3) . ?
N1 Mg1 2.053(2) . ?
O1 C01I 1.445(3) . ?
O1 C01G 1.454(4) . ?
O1 Mg1 2.056(2) . ?
Mg1 N2 2.035(2) . ?
N2 C4 1.330(3) . ?
N2 C27 1.429(3) . ?
C2 C3 1.391(3) . ?
C6 C11 1.391(3) . ?
C6 C7 1.396(3) . ?
C5 C4 1.506(3) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C4 C3 1.394(3) . ?
C3 H3 0.9300 . ?
C7 C8 1.385(3) . ?
C7 C14 1.520(3) . ?
C9 C10 1.377(4) . ?
C9 C8 1.379(4) . ?
C9 C13 1.496(4) . ?
C8 H8 0.9300 . ?
C10 C11 1.383(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.500(4) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.520(3) . ?
C14 C21 1.520(4) . ?
C14 H14 0.9800 . ?
C15 C20 1.378(4) . ?
C15 C16 1.380(3) . ?
C17 C18 1.362(5) . ?
C17 C16 1.386(4) . ?
C17 H17 0.9300 . ?
C16 H16 0.9300 . ?
C18 C19 1.366(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.379(4) . ?
C19 H19 0.9300 . ?
C01D C01I 1.484(5) . ?
C01D H01A 0.9600 . ?
C01D H01B 0.9600 . ?
C01D H01C 0.9600 . ?
C01G C01K 1.475(6) . ?
C01G H01D 0.9700 . ?
C01G H01E 0.9700 . ?
C01I H01F 0.9700 . ?
C01I H01G 0.9700 . ?
C01K H01H 0.9600 . ?
C01K H01I 0.9600 . ?
C01K H01J 0.9600 . ?
C20 H20 0.9300 . ?
C21 C22 1.374(4) . ?
C21 C26 1.380(4) . ?
C22 C23 1.381(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.354(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.354(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.389(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.391(3) . ?
C27 C32 1.401(3) . ?
C28 C29 1.387(3) . ?
C28 C35 1.517(3) . ?
C29 C30 1.379(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.375(4) . ?
C30 C34 1.501(3) . ?
C31 C32 1.382(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.495(4) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.515(3) . ?
C35 C42 1.523(3) . ?
C35 H35 0.9800 . ?
C36 C37 1.380(3) . ?
C36 C41 1.381(3) . ?
C37 C38 1.381(4) . ?
C37 H37 0.9300 . ?
C38 C39 1.367(4) . ?
C38 H38 0.9300 . ?
C39 C40 1.362(5) . ?
C39 H39 0.9300 . ?
C40 C41 1.374(4) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 C43 1.372(4) . ?
C42 C47 1.374(4) . ?
C43 C44 1.394(4) . ?
C43 H43 0.9300 . ?
C44 C45 1.349(5) . ?
C44 H44 0.9300 . ?
C45 C46 1.362(5) . ?
C45 H45 0.9300 . ?
C46 C47 1.384(5) . ?
C46 H46 0.9300 . ?
C47 H47 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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 N1 C6 116.86(19) . . ?
C2 N1 Mg1 117.51(15) . . ?
C6 N1 Mg1 125.57(15) . . ?
C01I O1 C01G 109.8(2) . . ?
C01I O1 Mg1 123.49(19) . . ?
C01G O1 Mg1 115.64(18) . . ?
N2 Mg1 N1 95.77(8) . . ?
N2 Mg1 O1 117.76(9) . . ?
N1 Mg1 O1 111.78(8) . . ?
N2 Mg1 I1 117.07(6) . . ?
N1 Mg1 I1 116.10(6) . . ?
O1 Mg1 I1 99.39(6) . . ?
C4 N2 C27 117.11(19) . . ?
C4 N2 Mg1 117.57(15) . . ?
C27 N2 Mg1 125.03(15) . . ?
N1 C2 C3 125.3(2) . . ?
N1 C2 C1 120.7(2) . . ?
C3 C2 C1 114.0(2) . . ?
C11 C6 C7 119.8(2) . . ?
C11 C6 N1 118.9(2) . . ?
C7 C6 N1 121.2(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C4 C3 124.6(2) . . ?
N2 C4 C5 121.0(2) . . ?
C3 C4 C5 114.4(2) . . ?
C2 C3 C4 130.8(2) . . ?
C2 C3 H3 114.6 . . ?
C4 C3 H3 114.6 . . ?
C8 C7 C6 118.6(2) . . ?
C8 C7 C14 120.7(2) . . ?
C6 C7 C14 120.6(2) . . ?
C10 C9 C8 117.6(2) . . ?
C10 C9 C13 121.6(3) . . ?
C8 C9 C13 120.8(3) . . ?
C9 C8 C7 122.5(2) . . ?
C9 C8 H8 118.8 . . ?
C7 C8 H8 118.8 . . ?
C9 C10 C11 122.1(3) . . ?
C9 C10 H10 118.9 . . ?
C11 C10 H10 118.9 . . ?
C10 C11 C6 119.2(2) . . ?
C10 C11 C12 120.0(2) . . ?
C6 C11 C12 120.7(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C7 111.5(2) . . ?
C15 C14 C21 114.15(19) . . ?
C7 C14 C21 111.3(2) . . ?
C15 C14 H14 106.5 . . ?
C7 C14 H14 106.5 . . ?
C21 C14 H14 106.5 . . ?
C20 C15 C16 118.0(2) . . ?
C20 C15 C14 118.5(2) . . ?
C16 C15 C14 123.5(2) . . ?
C18 C17 C16 120.8(3) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C15 C16 C17 120.4(3) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C17 C18 C19 119.4(3) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C18 C19 C20 120.2(3) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C01I C01D H01A 109.5 . . ?
C01I C01D H01B 109.5 . . ?
H01A C01D H01B 109.5 . . ?
C01I C01D H01C 109.5 . . ?
H01A C01D H01C 109.5 . . ?
H01B C01D H01C 109.5 . . ?
O1 C01G C01K 113.1(4) . . ?
O1 C01G H01D 109.0 . . ?
C01K C01G H01D 109.0 . . ?
O1 C01G H01E 109.0 . . ?
C01K C01G H01E 109.0 . . ?
H01D C01G H01E 107.8 . . ?
O1 C01I C01D 110.8(3) . . ?
O1 C01I H01F 109.5 . . ?
C01D C01I H01F 109.5 . . ?
O1 C01I H01G 109.5 . . ?
C01D C01I H01G 109.5 . . ?
H01F C01I H01G 108.1 . . ?
C01G C01K H01H 109.5 . . ?
C01G C01K H01I 109.5 . . ?
H01H C01K H01I 109.5 . . ?
C01G C01K H01J 109.5 . . ?
H01H C01K H01J 109.5 . . ?
H01I C01K H01J 109.5 . . ?
C15 C20 C19 121.2(3) . . ?
C15 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C22 C21 C26 118.0(3) . . ?
C22 C21 C14 122.1(2) . . ?
C26 C21 C14 119.9(2) . . ?
C21 C22 C23 121.1(3) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C24 C23 C22 120.3(3) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 119.7(3) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C26 120.8(3) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C21 C26 C25 120.1(3) . . ?
C21 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C28 C27 C32 120.0(2) . . ?
C28 C27 N2 119.6(2) . . ?
C32 C27 N2 120.3(2) . . ?
C29 C28 C27 118.8(2) . . ?
C29 C28 C35 120.3(2) . . ?
C27 C28 C35 120.84(19) . . ?
C30 C29 C28 122.2(2) . . ?
C30 C29 H29 118.9 . . ?
C28 C29 H29 118.9 . . ?
C31 C30 C29 117.8(2) . . ?
C31 C30 C34 121.1(2) . . ?
C29 C30 C34 121.1(3) . . ?
C30 C31 C32 122.5(2) . . ?
C30 C31 H31 118.7 . . ?
C32 C31 H31 118.7 . . ?
C31 C32 C27 118.6(2) . . ?
C31 C32 C33 119.7(2) . . ?
C27 C32 C33 121.6(2) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 H34A 109.5 . . ?
C30 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C30 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C28 112.07(19) . . ?
C36 C35 C42 112.99(19) . . ?
C28 C35 C42 112.39(18) . . ?
C36 C35 H35 106.3 . . ?
C28 C35 H35 106.3 . . ?
C42 C35 H35 106.3 . . ?
C37 C36 C41 117.4(2) . . ?
C37 C36 C35 122.9(2) . . ?
C41 C36 C35 119.7(2) . . ?
C36 C37 C38 121.2(2) . . ?
C36 C37 H37 119.4 . . ?
C38 C37 H37 119.4 . . ?
C39 C38 C37 120.0(3) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C40 C39 C38 119.8(3) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C39 C40 C41 120.1(3) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C40 C41 C36 121.5(3) . . ?
C40 C41 H41 119.3 . . ?
C36 C41 H41 119.3 . . ?
C43 C42 C47 118.3(3) . . ?
C43 C42 C35 123.1(2) . . ?
C47 C42 C35 118.7(2) . . ?
C42 C43 C44 120.2(3) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C45 C44 C43 120.7(3) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C44 C45 C46 119.7(3) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C45 C46 C47 120.1(3) . . ?
C45 C46 H46 119.9 . . ?
C47 C46 H46 119.9 . . ?
C42 C47 C46 120.9(3) . . ?
C42 C47 H47 119.5 . . ?
C46 C47 H47 119.5 . . ?

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
C6 N1 C2 C3 -169.7(2) . . . . ?
Mg1 N1 C2 C3 7.7(3) . . . . ?
C6 N1 C2 C1 8.9(3) . . . . ?
Mg1 N1 C2 C1 -173.69(19) . . . . ?
C2 N1 C6 C11 79.3(3) . . . . ?
Mg1 N1 C6 C11 -97.9(2) . . . . ?
C2 N1 C6 C7 -102.6(3) . . . . ?
Mg1 N1 C6 C7 80.2(3) . . . . ?
C27 N2 C4 C3 169.0(2) . . . . ?
Mg1 N2 C4 C3 -16.8(3) . . . . ?
C27 N2 C4 C5 -8.6(3) . . . . ?
Mg1 N2 C4 C5 165.58(19) . . . . ?
N1 C2 C3 C4 15.6(5) . . . . ?
C1 C2 C3 C4 -163.1(3) . . . . ?
N2 C4 C3 C2 -10.1(5) . . . . ?
C5 C4 C3 C2 167.6(3) . . . . ?
C11 C6 C7 C8 -3.0(3) . . . . ?
N1 C6 C7 C8 178.9(2) . . . . ?
C11 C6 C7 C14 180.0(2) . . . . ?
N1 C6 C7 C14 1.8(3) . . . . ?
C10 C9 C8 C7 1.8(4) . . . . ?
C13 C9 C8 C7 -177.6(3) . . . . ?
C6 C7 C8 C9 0.7(4) . . . . ?
C14 C7 C8 C9 177.8(2) . . . . ?
C8 C9 C10 C11 -2.2(4) . . . . ?
C13 C9 C10 C11 177.2(3) . . . . ?
C9 C10 C11 C6 0.0(4) . . . . ?
C9 C10 C11 C12 -179.6(3) . . . . ?
C7 C6 C11 C10 2.6(4) . . . . ?
N1 C6 C11 C10 -179.2(2) . . . . ?
C7 C6 C11 C12 -177.8(3) . . . . ?
N1 C6 C11 C12 0.4(4) . . . . ?
C8 C7 C14 C15 31.4(3) . . . . ?
C6 C7 C14 C15 -151.6(2) . . . . ?
C8 C7 C14 C21 -97.3(3) . . . . ?
C6 C7 C14 C21 79.7(3) . . . . ?
C7 C14 C15 C20 67.6(3) . . . . ?
C21 C14 C15 C20 -165.2(2) . . . . ?
C7 C14 C15 C16 -110.0(3) . . . . ?
C21 C14 C15 C16 17.2(3) . . . . ?
C20 C15 C16 C17 -1.0(4) . . . . ?
C14 C15 C16 C17 176.6(3) . . . . ?
C18 C17 C16 C15 -0.2(5) . . . . ?
C16 C17 C18 C19 0.9(5) . . . . ?
C17 C18 C19 C20 -0.3(5) . . . . ?
C01I O1 C01G C01K -80.5(4) . . . . ?
Mg1 O1 C01G C01K 134.1(3) . . . . ?
C01G O1 C01I C01D 175.0(3) . . . . ?
Mg1 O1 C01I C01D -42.8(4) . . . . ?
C16 C15 C20 C19 1.7(5) . . . . ?
C14 C15 C20 C19 -176.1(3) . . . . ?
C18 C19 C20 C15 -1.0(5) . . . . ?
C15 C14 C21 C22 -80.9(3) . . . . ?
C7 C14 C21 C22 46.3(3) . . . . ?
C15 C14 C21 C26 100.4(3) . . . . ?
C7 C14 C21 C26 -132.4(2) . . . . ?
C26 C21 C22 C23 -0.5(4) . . . . ?
C14 C21 C22 C23 -179.3(3) . . . . ?
C21 C22 C23 C24 0.7(5) . . . . ?
C22 C23 C24 C25 -0.5(5) . . . . ?
C23 C24 C25 C26 0.2(5) . . . . ?
C22 C21 C26 C25 0.3(4) . . . . ?
C14 C21 C26 C25 179.1(3) . . . . ?
C24 C25 C26 C21 -0.1(5) . . . . ?
C4 N2 C27 C28 -90.5(3) . . . . ?
Mg1 N2 C27 C28 95.9(2) . . . . ?
C4 N2 C27 C32 91.0(3) . . . . ?
Mg1 N2 C27 C32 -82.6(3) . . . . ?
C32 C27 C28 C29 -0.5(3) . . . . ?
N2 C27 C28 C29 -179.0(2) . . . . ?
C32 C27 C28 C35 -177.5(2) . . . . ?
N2 C27 C28 C35 4.0(3) . . . . ?
C27 C28 C29 C30 -1.6(4) . . . . ?
C35 C28 C29 C30 175.4(2) . . . . ?
C28 C29 C30 C31 2.8(4) . . . . ?
C28 C29 C30 C34 -174.7(3) . . . . ?
C29 C30 C31 C32 -1.9(4) . . . . ?
C34 C30 C31 C32 175.5(3) . . . . ?
C30 C31 C32 C27 -0.1(4) . . . . ?
C30 C31 C32 C33 179.9(3) . . . . ?
C28 C27 C32 C31 1.3(4) . . . . ?
N2 C27 C32 C31 179.8(2) . . . . ?
C28 C27 C32 C33 -178.7(3) . . . . ?
N2 C27 C32 C33 -0.2(4) . . . . ?
C29 C28 C35 C36 -86.0(3) . . . . ?
C27 C28 C35 C36 90.9(2) . . . . ?
C29 C28 C35 C42 42.5(3) . . . . ?
C27 C28 C35 C42 -140.5(2) . . . . ?
C28 C35 C36 C37 34.4(3) . . . . ?
C42 C35 C36 C37 -93.8(3) . . . . ?
C28 C35 C36 C41 -144.8(2) . . . . ?
C42 C35 C36 C41 87.0(3) . . . . ?
C41 C36 C37 C38 0.1(4) . . . . ?
C35 C36 C37 C38 -179.2(2) . . . . ?
C36 C37 C38 C39 0.5(4) . . . . ?
C37 C38 C39 C40 -0.8(5) . . . . ?
C38 C39 C40 C41 0.5(5) . . . . ?
C39 C40 C41 C36 0.1(5) . . . . ?
C37 C36 C41 C40 -0.4(4) . . . . ?
C35 C36 C41 C40 178.9(3) . . . . ?
C36 C35 C42 C43 23.1(3) . . . . ?
C28 C35 C42 C43 -104.9(3) . . . . ?
C36 C35 C42 C47 -156.2(2) . . . . ?
C28 C35 C42 C47 75.8(3) . . . . ?
C47 C42 C43 C44 -2.4(4) . . . . ?
C35 C42 C43 C44 178.3(2) . . . . ?
C42 C43 C44 C45 0.9(5) . . . . ?
C43 C44 C45 C46 0.8(5) . . . . ?
C44 C45 C46 C47 -0.9(5) . . . . ?
C43 C42 C47 C46 2.3(4) . . . . ?
C35 C42 C47 C46 -178.4(3) . . . . ?
C45 C46 C47 C42 -0.7(5) . . . . ?

_refine_diff_density_max         1.045
_refine_diff_density_min         -1.294
_refine_diff_density_rms         0.068



####################################################################### 
# 
# 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_MT16511A_a
_database_code_depnum_ccdc_archive 'CCDC 1814218'
_audit_update_record             
;
2018-01-02 deposited with the CCDC.
2018-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H76 Cl2 Mg2 N4'
_chemical_formula_sum            'C58 H76 Cl2 Mg2 N4'
_chemical_formula_weight         948.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

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

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

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

_cell_length_a                   11.9804(6)
_cell_length_b                   15.2444(7)
_cell_length_c                   15.0882(7)
_cell_angle_alpha                90
_cell_angle_beta                 95.2980(10)
_cell_angle_gamma                90
_cell_volume                     2743.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    135(2)
_cell_measurement_reflns_used    9949
_cell_measurement_theta_min      2.472
_cell_measurement_theta_max      25.097

_exptl_crystal_description       cube
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_F_000             1020
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.181
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      135(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'FINE-FOCUS SEALED TUBE'
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON'
_diffrn_measurement_method       'PHI AND OMEGA SCANS'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35550
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.168
_diffrn_reflns_theta_max         25.117
_diffrn_reflns_theta_full        25.117
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4881
_reflns_number_gt                3866
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0445P)²+2.0869P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4881
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0406
_refine_ls_wR_factor_ref         0.1047
_refine_ls_wR_factor_gt          0.0939
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.56985(4) 0.43634(3) 0.43198(3) 0.02708(14) Uani 1 1 d . . . . .
C1 C 0.79814(19) 0.79741(14) 0.45851(15) 0.0367(5) Uani 1 1 d . . . . .
H1A H 0.8801 0.7987 0.4608 0.055 Uiso 1 1 calc R U . . .
H1B H 0.7718 0.8480 0.4908 0.055 Uiso 1 1 calc R U . . .
H1C H 0.7663 0.7997 0.3963 0.055 Uiso 1 1 calc R U . . .
N1 N 0.67358(12) 0.66851(10) 0.46483(10) 0.0200(3) Uani 1 1 d . . . . .
Mg1 Mg 0.61653(5) 0.56025(4) 0.52279(4) 0.01967(16) Uani 1 1 d . . . . .
N2 N 0.74944(13) 0.54698(10) 0.61328(10) 0.0210(3) Uani 1 1 d . . . . .
C2 C 0.76122(16) 0.71362(12) 0.50110(13) 0.0242(4) Uani 1 1 d . . . . .
C5 C 0.91231(18) 0.60264(14) 0.70704(14) 0.0358(5) Uani 1 1 d . . . . .
H5A H 0.9675 0.5585 0.6929 0.054 Uiso 1 1 calc R U . . .
H5B H 0.8772 0.5845 0.7603 0.054 Uiso 1 1 calc R U . . .
H5C H 0.9498 0.6592 0.7181 0.054 Uiso 1 1 calc R U . . .
C4 C 0.82329(16) 0.61140(13) 0.62947(12) 0.0239(4) Uani 1 1 d . . . . .
C3 C 0.82616(16) 0.68833(13) 0.57894(13) 0.0270(5) Uani 1 1 d . . . . .
H3 H 0.8808 0.7300 0.6009 0.032 Uiso 1 1 calc R U . . .
C6 C 0.61846(15) 0.69788(11) 0.38109(12) 0.0195(4) Uani 1 1 d . . . . .
C7 C 0.65299(16) 0.66351(12) 0.30173(12) 0.0227(4) Uani 1 1 d . . . . .
C9 C 0.51537(16) 0.75468(12) 0.21936(12) 0.0251(4) Uani 1 1 d . . . . .
H9 H 0.4815 0.7755 0.1639 0.030 Uiso 1 1 calc R U . . .
C8 C 0.60088(16) 0.69402(12) 0.22127(12) 0.0245(4) Uani 1 1 d . . . . .
H8 H 0.6246 0.6727 0.1669 0.029 Uiso 1 1 calc R U . . .
C12 C 0.48406(16) 0.79101(12) 0.46445(12) 0.0243(4) Uani 1 1 d . . . . .
H12 H 0.5230 0.7582 0.5157 0.029 Uiso 1 1 calc R U . . .
C11 C 0.52882(15) 0.75727(12) 0.37969(12) 0.0205(4) Uani 1 1 d . . . . .
C10 C 0.47913(16) 0.78503(12) 0.29747(12) 0.0232(4) Uani 1 1 d . . . . .
H10 H 0.4189 0.8258 0.2953 0.028 Uiso 1 1 calc R U . . .
C15 C 0.74561(18) 0.59550(14) 0.30101(14) 0.0318(5) Uani 1 1 d . . . . .
H15 H 0.7588 0.5710 0.3626 0.038 Uiso 1 1 calc R U . . .
C14 C 0.5069(2) 0.88850(14) 0.47984(15) 0.0406(6) Uani 1 1 d . . . . .
H14A H 0.5877 0.8994 0.4824 0.061 Uiso 1 1 calc R U . . .
H14B H 0.4791 0.9064 0.5362 0.061 Uiso 1 1 calc R U . . .
H14C H 0.4685 0.9223 0.4309 0.061 Uiso 1 1 calc R U . . .
C13 C 0.35848(18) 0.77357(15) 0.46388(14) 0.0348(5) Uani 1 1 d . . . . .
H13A H 0.3178 0.8082 0.4166 0.052 Uiso 1 1 calc R U . . .
H13B H 0.3333 0.7903 0.5215 0.052 Uiso 1 1 calc R U . . .
H13C H 0.3437 0.7110 0.4532 0.052 Uiso 1 1 calc R U . . .
C16 C 0.85493(19) 0.63632(18) 0.2778(2) 0.0532(7) Uani 1 1 d . . . . .
H16A H 0.9132 0.5911 0.2795 0.080 Uiso 1 1 calc R U . . .
H16B H 0.8777 0.6824 0.3210 0.080 Uiso 1 1 calc R U . . .
H16C H 0.8443 0.6618 0.2180 0.080 Uiso 1 1 calc R U . . .
C19 C 0.83537(15) 0.40145(13) 0.63384(13) 0.0248(4) Uani 1 1 d . . . . .
C18 C 0.76641(15) 0.46717(12) 0.66362(12) 0.0206(4) Uani 1 1 d . . . . .
C17 C 0.7133(2) 0.51962(15) 0.23864(17) 0.0441(6) Uani 1 1 d . . . . .
H17A H 0.7077 0.5404 0.1769 0.066 Uiso 1 1 calc R U . . .
H17B H 0.6408 0.4958 0.2522 0.066 Uiso 1 1 calc R U . . .
H17C H 0.7706 0.4737 0.2466 0.066 Uiso 1 1 calc R U . . .
C20 C 0.84918(16) 0.32443(13) 0.68275(14) 0.0278(5) Uani 1 1 d . . . . .
H20 H 0.8967 0.2799 0.6632 0.033 Uiso 1 1 calc R U . . .
C21 C 0.79575(16) 0.31037(13) 0.75938(13) 0.0266(4) Uani 1 1 d . . . . .
C22 C 0.72668(16) 0.37589(13) 0.78604(13) 0.0259(4) Uani 1 1 d . . . . .
H22 H 0.6885 0.3668 0.8377 0.031 Uiso 1 1 calc R U . . .
C23 C 0.71093(16) 0.45447(12) 0.74025(12) 0.0225(4) Uani 1 1 d . . . . .
C24 C 0.63727(18) 0.52425(14) 0.77403(13) 0.0329(5) Uani 1 1 d . . . . .
H24A H 0.5695 0.5306 0.7329 0.049 Uiso 1 1 calc R U . . .
H24B H 0.6779 0.5801 0.7783 0.049 Uiso 1 1 calc R U . . .
H24C H 0.6162 0.5076 0.8330 0.049 Uiso 1 1 calc R U . . .
C25 C 0.81302(19) 0.22678(14) 0.81217(16) 0.0403(6) Uani 1 1 d . . . . .
H25A H 0.7423 0.2094 0.8349 0.060 Uiso 1 1 calc R U . . .
H25B H 0.8699 0.2363 0.8622 0.060 Uiso 1 1 calc R U . . .
H25C H 0.8381 0.1803 0.7737 0.060 Uiso 1 1 calc R U . . .
C26 C 0.89270(19) 0.41370(16) 0.55008(15) 0.0387(5) Uani 1 1 d . . . . .
H26A H 0.9382 0.3618 0.5400 0.058 Uiso 1 1 calc R U . . .
H26B H 0.9411 0.4656 0.5562 0.058 Uiso 1 1 calc R U . . .
H26C H 0.8362 0.4217 0.4995 0.058 Uiso 1 1 calc R U . . .
C27 C 0.9708(2) 0.46628(18) 0.91663(16) 0.0487(6) Uani 1 1 d . . . . .
H27 H 0.9509 0.4428 0.8590 0.058 Uiso 1 1 calc R U . . .
C28 C 0.9149(2) 0.44029(18) 0.98683(17) 0.0507(7) Uani 1 1 d . . . . .
H28 H 0.8554 0.3990 0.9781 0.061 Uiso 1 1 calc R U . . .
C29 C 0.9446(2) 0.4740(2) 1.07048(16) 0.0529(7) Uani 1 1 d . . . . .
H29 H 0.9060 0.4554 1.1194 0.063 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 Mg1 2.3701(7) . ?
Cl1 Mg1 2.3949(8) 3_666 ?
C1 C2 1.514(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
N1 C2 1.330(2) . ?
N1 C6 1.442(2) . ?
N1 Mg1 2.0164(16) . ?
Mg1 N2 2.0097(16) . ?
Mg1 Cl1 2.3949(8) 3_666 ?
Mg1 Mg1 3.3600(12) 3_666 ?
N2 C4 1.329(2) . ?
N2 C18 1.439(2) . ?
C2 C3 1.402(3) . ?
C5 C4 1.515(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C4 C3 1.401(3) . ?
C3 H3 0.9500 . ?
C6 C11 1.403(3) . ?
C6 C7 1.404(3) . ?
C7 C8 1.393(3) . ?
C7 C15 1.519(3) . ?
C9 C10 1.373(3) . ?
C9 C8 1.378(3) . ?
C9 H9 0.9500 . ?
C8 H8 0.9500 . ?
C12 C11 1.521(3) . ?
C12 C14 1.525(3) . ?
C12 C13 1.527(3) . ?
C12 H12 1.0000 . ?
C11 C10 1.391(3) . ?
C10 H10 0.9500 . ?
C15 C17 1.519(3) . ?
C15 C16 1.520(3) . ?
C15 H15 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C19 C20 1.388(3) . ?
C19 C18 1.399(3) . ?
C19 C26 1.505(3) . ?
C18 C23 1.399(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C20 C21 1.389(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.380(3) . ?
C21 C25 1.507(3) . ?
C22 C23 1.387(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.501(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.363(4) 3_767 ?
C27 C28 1.364(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.379(4) . ?
C28 H28 0.9500 . ?
C29 C27 1.363(4) 3_767 ?
C29 H29 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Mg1 Cl1 Mg1 89.68(3) . 3_666 ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 N1 C6 118.71(15) . . ?
C2 N1 Mg1 122.08(12) . . ?
C6 N1 Mg1 119.21(11) . . ?
N2 Mg1 N1 95.62(6) . . ?
N2 Mg1 Cl1 116.25(5) . . ?
N1 Mg1 Cl1 118.23(5) . . ?
N2 Mg1 Cl1 120.64(5) . 3_666 ?
N1 Mg1 Cl1 117.91(5) . 3_666 ?
Cl1 Mg1 Cl1 90.32(3) . 3_666 ?
N2 Mg1 Mg1 132.48(5) . 3_666 ?
N1 Mg1 Mg1 131.86(5) . 3_666 ?
Cl1 Mg1 Mg1 45.460(18) . 3_666 ?
Cl1 Mg1 Mg1 44.859(18) 3_666 3_666 ?
C4 N2 C18 117.94(15) . . ?
C4 N2 Mg1 121.51(12) . . ?
C18 N2 Mg1 120.55(11) . . ?
N1 C2 C3 123.96(17) . . ?
N1 C2 C1 120.80(17) . . ?
C3 C2 C1 115.23(17) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C4 C3 124.60(17) . . ?
N2 C4 C5 119.08(17) . . ?
C3 C4 C5 116.32(17) . . ?
C4 C3 C2 130.29(18) . . ?
C4 C3 H3 114.9 . . ?
C2 C3 H3 114.9 . . ?
C11 C6 C7 120.89(16) . . ?
C11 C6 N1 120.10(16) . . ?
C7 C6 N1 118.96(16) . . ?
C8 C7 C6 118.36(17) . . ?
C8 C7 C15 119.38(17) . . ?
C6 C7 C15 122.26(17) . . ?
C10 C9 C8 120.08(17) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C8 C7 120.98(17) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C11 C12 C14 112.67(16) . . ?
C11 C12 C13 111.10(16) . . ?
C14 C12 C13 109.46(18) . . ?
C11 C12 H12 107.8 . . ?
C14 C12 H12 107.8 . . ?
C13 C12 H12 107.8 . . ?
C10 C11 C6 118.26(17) . . ?
C10 C11 C12 119.45(17) . . ?
C6 C11 C12 122.29(16) . . ?
C9 C10 C11 121.30(18) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C17 C15 C7 112.31(18) . . ?
C17 C15 C16 110.17(19) . . ?
C7 C15 C16 111.58(18) . . ?
C17 C15 H15 107.5 . . ?
C7 C15 H15 107.5 . . ?
C16 C15 H15 107.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
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 . . ?
C20 C19 C18 118.68(18) . . ?
C20 C19 C26 120.67(18) . . ?
C18 C19 C26 120.65(18) . . ?
C19 C18 C23 120.40(17) . . ?
C19 C18 N2 119.67(16) . . ?
C23 C18 N2 119.90(16) . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C20 C21 122.10(18) . . ?
C19 C20 H20 118.9 . . ?
C21 C20 H20 118.9 . . ?
C22 C21 C20 117.75(18) . . ?
C22 C21 C25 120.97(18) . . ?
C20 C21 C25 121.28(19) . . ?
C21 C22 C23 122.51(18) . . ?
C21 C22 H22 118.7 . . ?
C23 C22 H22 118.7 . . ?
C22 C23 C18 118.55(17) . . ?
C22 C23 C24 120.01(17) . . ?
C18 C23 C24 121.43(17) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C19 C26 H26A 109.5 . . ?
C19 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C19 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C27 C28 119.7(2) 3_767 . ?
C29 C27 H27 120.1 3_767 . ?
C28 C27 H27 120.1 . . ?
C27 C28 C29 119.9(2) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C27 C29 C28 120.4(2) 3_767 . ?
C27 C29 H29 119.8 3_767 . ?
C28 C29 H29 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 N1 C2 C3 -175.52(18) . . . . ?
Mg1 N1 C2 C3 4.0(3) . . . . ?
C6 N1 C2 C1 3.8(3) . . . . ?
Mg1 N1 C2 C1 -176.64(15) . . . . ?
C18 N2 C4 C3 171.80(18) . . . . ?
Mg1 N2 C4 C3 -9.1(3) . . . . ?
C18 N2 C4 C5 -7.6(3) . . . . ?
Mg1 N2 C4 C5 171.50(15) . . . . ?
N2 C4 C3 C2 -3.8(4) . . . . ?
C5 C4 C3 C2 175.6(2) . . . . ?
N1 C2 C3 C4 6.8(4) . . . . ?
C1 C2 C3 C4 -172.6(2) . . . . ?
C2 N1 C6 C11 -90.4(2) . . . . ?
Mg1 N1 C6 C11 90.02(18) . . . . ?
C2 N1 C6 C7 92.1(2) . . . . ?
Mg1 N1 C6 C7 -87.48(18) . . . . ?
C11 C6 C7 C8 4.1(3) . . . . ?
N1 C6 C7 C8 -178.47(16) . . . . ?
C11 C6 C7 C15 -176.72(17) . . . . ?
N1 C6 C7 C15 0.8(3) . . . . ?
C10 C9 C8 C7 -1.0(3) . . . . ?
C6 C7 C8 C9 -1.8(3) . . . . ?
C15 C7 C8 C9 178.98(18) . . . . ?
C7 C6 C11 C10 -3.6(3) . . . . ?
N1 C6 C11 C10 178.99(16) . . . . ?
C7 C6 C11 C12 175.74(17) . . . . ?
N1 C6 C11 C12 -1.7(3) . . . . ?
C14 C12 C11 C10 -68.5(2) . . . . ?
C13 C12 C11 C10 54.7(2) . . . . ?
C14 C12 C11 C6 112.2(2) . . . . ?
C13 C12 C11 C6 -124.58(19) . . . . ?
C8 C9 C10 C11 1.5(3) . . . . ?
C6 C11 C10 C9 0.8(3) . . . . ?
C12 C11 C10 C9 -178.56(17) . . . . ?
C8 C7 C15 C17 -47.9(2) . . . . ?
C6 C7 C15 C17 132.8(2) . . . . ?
C8 C7 C15 C16 76.3(2) . . . . ?
C6 C7 C15 C16 -102.9(2) . . . . ?
C20 C19 C18 C23 -1.2(3) . . . . ?
C26 C19 C18 C23 178.28(18) . . . . ?
C20 C19 C18 N2 -179.03(16) . . . . ?
C26 C19 C18 N2 0.5(3) . . . . ?
C4 N2 C18 C19 -86.5(2) . . . . ?
Mg1 N2 C18 C19 94.35(18) . . . . ?
C4 N2 C18 C23 95.7(2) . . . . ?
Mg1 N2 C18 C23 -83.45(19) . . . . ?
C18 C19 C20 C21 0.8(3) . . . . ?
C26 C19 C20 C21 -178.73(19) . . . . ?
C19 C20 C21 C22 0.4(3) . . . . ?
C19 C20 C21 C25 -179.20(19) . . . . ?
C20 C21 C22 C23 -1.1(3) . . . . ?
C25 C21 C22 C23 178.45(19) . . . . ?
C21 C22 C23 C18 0.7(3) . . . . ?
C21 C22 C23 C24 -178.26(19) . . . . ?
C19 C18 C23 C22 0.5(3) . . . . ?
N2 C18 C23 C22 178.31(16) . . . . ?
C19 C18 C23 C24 179.46(18) . . . . ?
N2 C18 C23 C24 -2.8(3) . . . . ?
C29 C27 C28 C29 -0.5(5) 3_767 . . . ?
C27 C28 C29 C27 0.5(5) . . . 3_767 ?

_refine_diff_density_max         0.306
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.046



####################################################################### 
# 
# 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_12345_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1814219'
_audit_update_record             
;
2018-01-02 deposited with the CCDC.
2018-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H96 B2 Mg2 N4 O6'
_chemical_formula_sum            'C68 H96 B2 Mg2 N4 O6'
_chemical_formula_weight         1135.73

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'
B B 0.0013 0.0007 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           81
_space_group_name_H-M_alt        'P -4'
_space_group_name_Hall           'P -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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'

_cell_length_a                   13.2295(8)
_cell_length_b                   13.2295(8)
_cell_length_c                   19.2267(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3365.1(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    7039
_cell_measurement_theta_min      2.4215
_cell_measurement_theta_max      27.0425

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_F_000             1228
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.087
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'FINE-FOCUS SEALED TUBE'
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON'
_diffrn_measurement_method       'PHI AND OMEGA SCANS'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52207
_diffrn_reflns_av_unetI/netI     0.1597
_diffrn_reflns_av_R_equivalents  0.1555
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.118
_diffrn_reflns_theta_max         27.470
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7725
_reflns_number_gt                4466
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.935
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1569 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.23(14)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7718
_refine_ls_number_parameters     382
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1547
_refine_ls_R_factor_gt           0.0647
_refine_ls_wR_factor_ref         0.1641
_refine_ls_wR_factor_gt          0.1293
_refine_ls_goodness_of_fit_ref   0.886
_refine_ls_restrained_S_all      0.886
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.001

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 0.07230(11) 0.41224(11) 0.24201(8) 0.0149(4) Uani 1 1 d . . . . .
C1 C 0.2182(5) 0.1909(4) 0.1050(3) 0.0319(13) Uani 1 1 d . . . . .
H1A H 0.1790 0.2069 0.0632 0.048 Uiso 1 1 calc R U . . .
H1B H 0.2173 0.1177 0.1129 0.048 Uiso 1 1 calc R U . . .
H1C H 0.2882 0.2136 0.0988 0.048 Uiso 1 1 calc R U . . .
O1 O 0.0766(2) 0.5614(2) 0.24080(15) 0.0173(7) Uani 1 1 d . . . . .
B1 B 0.1424(4) 0.6349(4) 0.2265(3) 0.0190(13) Uani 1 1 d . . . . .
N1 N 0.1544(3) 0.3430(3) 0.1646(2) 0.0191(9) Uani 1 1 d . . . . .
N2 N 0.1191(3) 0.3086(3) 0.3152(2) 0.0174(9) Uani 1 1 d . . . . .
O2 O 0.2454(2) 0.6270(2) 0.23250(18) 0.0262(8) Uani 1 1 d . . . . .
C2 C 0.1721(4) 0.2443(4) 0.1673(3) 0.0201(11) Uani 1 1 d . . . . .
O3 O 0.1121(3) 0.7284(3) 0.20256(19) 0.0294(9) Uani 1 1 d . . . . .
C3 C 0.1552(4) 0.1842(4) 0.2263(3) 0.0218(12) Uani 1 1 d . . . . .
H3 H 0.1545 0.1133 0.2184 0.026 Uiso 1 1 calc R U . . .
C4 C 0.1392(4) 0.2141(3) 0.2954(3) 0.0205(11) Uani 1 1 d . . . . .
C6 C 0.1276(4) 0.3312(4) 0.3884(3) 0.0223(11) Uani 1 1 d . . . . .
C5 C 0.1523(5) 0.1313(4) 0.3483(3) 0.0393(15) Uani 1 1 d . . . . .
H5A H 0.1582 0.0661 0.3244 0.059 Uiso 1 1 calc R U . . .
H5B H 0.0935 0.1301 0.3793 0.059 Uiso 1 1 calc R U . . .
H5C H 0.2136 0.1439 0.3756 0.059 Uiso 1 1 calc R U . . .
C9 C 0.1483(5) 0.3822(4) 0.5276(3) 0.0347(14) Uani 1 1 d . . . . .
H9 H 0.1550 0.4005 0.5752 0.042 Uiso 1 1 calc R U . . .
C8 C 0.2309(4) 0.3856(4) 0.4842(3) 0.0321(14) Uani 1 1 d . . . . .
H8 H 0.2947 0.4053 0.5025 0.038 Uiso 1 1 calc R U . . .
C7 C 0.2230(4) 0.3608(4) 0.4141(3) 0.0254(12) Uani 1 1 d . . . . .
C10 C 0.0565(4) 0.3525(4) 0.5020(3) 0.0311(13) Uani 1 1 d . . . . .
H10 H 0.0001 0.3500 0.5325 0.037 Uiso 1 1 calc R U . . .
C11 C 0.0433(4) 0.3260(4) 0.4326(3) 0.0228(12) Uani 1 1 d . . . . .
C12 C -0.0594(4) 0.2906(4) 0.4082(3) 0.0269(12) Uani 1 1 d . . . . .
H12 H -0.0542 0.2736 0.3576 0.032 Uiso 1 1 calc R U . . .
C13 C -0.1376(4) 0.3750(4) 0.4164(3) 0.0363(14) Uani 1 1 d . . . . .
H13A H -0.1163 0.4341 0.3895 0.054 Uiso 1 1 calc R U . . .
H13B H -0.1433 0.3934 0.4656 0.054 Uiso 1 1 calc R U . . .
H13C H -0.2033 0.3514 0.3994 0.054 Uiso 1 1 calc R U . . .
C14 C -0.0938(5) 0.1959(5) 0.4469(3) 0.0444(16) Uani 1 1 d . . . . .
H14A H -0.1569 0.1711 0.4264 0.067 Uiso 1 1 calc R U . . .
H14B H -0.1049 0.2123 0.4960 0.067 Uiso 1 1 calc R U . . .
H14C H -0.0416 0.1436 0.4431 0.067 Uiso 1 1 calc R U . . .
C15 C 0.3163(4) 0.3650(5) 0.3679(3) 0.0375(15) Uani 1 1 d . . . . .
H15 H 0.2954 0.3421 0.3205 0.045 Uiso 1 1 calc R U . . .
C16 C 0.3575(5) 0.4693(6) 0.3607(5) 0.067(2) Uani 1 1 d . . . . .
H16A H 0.4197 0.4673 0.3329 0.100 Uiso 1 1 calc R U . . .
H16B H 0.3725 0.4968 0.4068 0.100 Uiso 1 1 calc R U . . .
H16C H 0.3076 0.5123 0.3374 0.100 Uiso 1 1 calc R U . . .
C17 C 0.3979(6) 0.2931(6) 0.3930(5) 0.079(3) Uani 1 1 d . . . . .
H17A H 0.3686 0.2260 0.4006 0.118 Uiso 1 1 calc R U . . .
H17B H 0.4265 0.3184 0.4367 0.118 Uiso 1 1 calc R U . . .
H17C H 0.4514 0.2886 0.3578 0.118 Uiso 1 1 calc R U . . .
C18 C 0.1907(4) 0.3968(3) 0.1048(3) 0.0222(12) Uani 1 1 d . . . . .
C19 C 0.2890(4) 0.4365(4) 0.1062(3) 0.0288(13) Uani 1 1 d . . . . .
C20 C 0.3230(5) 0.4907(4) 0.0489(3) 0.0400(16) Uani 1 1 d . . . . .
H20 H 0.3894 0.5179 0.0492 0.048 Uiso 1 1 calc R U . . .
C21 C 0.2627(6) 0.5054(4) -0.0075(4) 0.0473(18) Uani 1 1 d . . . . .
H21 H 0.2867 0.5442 -0.0456 0.057 Uiso 1 1 calc R U . . .
C22 C 0.1676(5) 0.4645(4) -0.0096(3) 0.0415(16) Uani 1 1 d . . . . .
H22 H 0.1272 0.4736 -0.0499 0.050 Uiso 1 1 calc R U . . .
C23 C 0.1290(4) 0.4092(4) 0.0470(3) 0.0307(13) Uani 1 1 d . . . . .
C24 C 0.0249(5) 0.3634(5) 0.0450(3) 0.0433(16) Uani 1 1 d . . . . .
H24A H -0.0054 0.3751 -0.0008 0.065 Uiso 1 1 calc R U . . .
H24B H -0.0174 0.3947 0.0809 0.065 Uiso 1 1 calc R U . . .
H24C H 0.0296 0.2905 0.0537 0.065 Uiso 1 1 calc R U . . .
C25 C 0.3568(4) 0.4200(4) 0.1683(3) 0.0373(14) Uani 1 1 d . . . . .
H25A H 0.4245 0.4462 0.1581 0.056 Uiso 1 1 calc R U . . .
H25B H 0.3611 0.3475 0.1785 0.056 Uiso 1 1 calc R U . . .
H25C H 0.3288 0.4555 0.2087 0.056 Uiso 1 1 calc R U . . .
C26 C 0.2876(4) 0.7267(4) 0.2203(3) 0.0313(13) Uani 1 1 d . . . . .
C27 C 0.3869(5) 0.7144(5) 0.1830(4) 0.0522(18) Uani 1 1 d . . . . .
H27A H 0.3756 0.6800 0.1385 0.078 Uiso 1 1 calc R U . . .
H27B H 0.4330 0.6740 0.2116 0.078 Uiso 1 1 calc R U . . .
H27C H 0.4167 0.7810 0.1744 0.078 Uiso 1 1 calc R U . . .
C28 C 0.3068(5) 0.7737(5) 0.2911(3) 0.0482(17) Uani 1 1 d . . . . .
H28A H 0.3475 0.7274 0.3193 0.072 Uiso 1 1 calc R U . . .
H28B H 0.2421 0.7863 0.3143 0.072 Uiso 1 1 calc R U . . .
H28C H 0.3431 0.8377 0.2852 0.072 Uiso 1 1 calc R U . . .
C29 C 0.1896(6) 0.8912(5) 0.1923(5) 0.067(2) Uani 1 1 d . . . . .
H29A H 0.2500 0.9280 0.1773 0.100 Uiso 1 1 calc R U . . .
H29B H 0.1793 0.9013 0.2423 0.100 Uiso 1 1 calc R U . . .
H29C H 0.1306 0.9164 0.1668 0.100 Uiso 1 1 calc R U . . .
C30 C 0.2030(4) 0.7805(4) 0.1776(3) 0.0370(14) Uani 1 1 d . . . . .
C31 C 0.2115(6) 0.7604(6) 0.0999(3) 0.058(2) Uani 1 1 d . . . . .
H31A H 0.1524 0.7885 0.0761 0.087 Uiso 1 1 calc R U . . .
H31B H 0.2146 0.6873 0.0918 0.087 Uiso 1 1 calc R U . . .
H31C H 0.2730 0.7923 0.0819 0.087 Uiso 1 1 calc R U . . .
C32 C 0.4605(4) 0.0342(5) 0.1903(3) 0.0448(16) Uani 1 1 d . . . . .
H32 H 0.4336 0.0578 0.1474 0.054 Uiso 1 1 calc R U . . .
C33 C 0.4211(5) 0.0679(4) 0.2514(4) 0.0438(15) Uani 1 1 d . . . . .
H33 H 0.3665 0.1145 0.2512 0.053 Uiso 1 1 calc R U . . .
C34 C 0.4605(4) 0.0347(4) 0.3135(3) 0.0394(15) Uani 1 1 d . . . . .
H34 H 0.4338 0.0590 0.3562 0.047 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O1 1.975(3) . ?
Mg1 O1 2.000(3) 2_565 ?
Mg1 N1 2.058(4) . ?
Mg1 N2 2.060(4) . ?
Mg1 Mg1 3.009(3) 2_565 ?
C1 C2 1.519(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
O1 B1 1.333(6) . ?
O1 Mg1 2.000(3) 2_565 ?
B1 O2 1.371(6) . ?
B1 O3 1.380(6) . ?
N1 C2 1.326(6) . ?
N1 C18 1.435(6) . ?
N2 C4 1.333(6) . ?
N2 C6 1.445(6) . ?
O2 C26 1.451(6) . ?
C2 C3 1.405(7) . ?
O3 C30 1.467(6) . ?
C3 C4 1.402(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.505(7) . ?
C6 C11 1.403(7) . ?
C6 C7 1.410(7) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C9 C10 1.368(8) . ?
C9 C8 1.376(8) . ?
C9 H9 0.9500 . ?
C8 C7 1.392(8) . ?
C8 H8 0.9500 . ?
C7 C15 1.521(8) . ?
C10 C11 1.389(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.512(7) . ?
C12 C14 1.526(8) . ?
C12 C13 1.531(7) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.490(9) . ?
C15 C17 1.518(9) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C23 1.389(8) . ?
C18 C19 1.402(8) . ?
C19 C20 1.388(8) . ?
C19 C25 1.511(8) . ?
C20 C21 1.359(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.370(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.407(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.505(9) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.506(8) . ?
C26 C28 1.517(8) . ?
C26 C30 1.560(8) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.501(9) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.522(9) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.361(9) . ?
C32 C32 1.383(13) 2_655 ?
C32 H32 0.9500 . ?
C33 C34 1.374(9) . ?
C33 H33 0.9500 . ?
C34 C34 1.392(12) 2_655 ?
C34 H34 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mg1 O1 81.61(14) . 2_565 ?
O1 Mg1 N1 114.93(15) . . ?
O1 Mg1 N1 126.09(16) 2_565 . ?
O1 Mg1 N2 131.69(16) . . ?
O1 Mg1 N2 114.81(15) 2_565 . ?
N1 Mg1 N2 92.21(16) . . ?
O1 Mg1 Mg1 41.13(9) . 2_565 ?
O1 Mg1 Mg1 40.50(9) 2_565 2_565 ?
N1 Mg1 Mg1 132.80(11) . 2_565 ?
N2 Mg1 Mg1 134.83(12) . 2_565 ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
B1 O1 Mg1 138.5(3) . . ?
B1 O1 Mg1 121.3(3) . 2_565 ?
Mg1 O1 Mg1 98.37(14) . 2_565 ?
O1 B1 O2 125.2(4) . . ?
O1 B1 O3 122.2(5) . . ?
O2 B1 O3 112.6(4) . . ?
C2 N1 C18 117.4(4) . . ?
C2 N1 Mg1 120.2(3) . . ?
C18 N1 Mg1 122.3(3) . . ?
C4 N2 C6 117.2(4) . . ?
C4 N2 Mg1 119.3(3) . . ?
C6 N2 Mg1 123.5(3) . . ?
B1 O2 C26 107.5(4) . . ?
N1 C2 C3 124.1(4) . . ?
N1 C2 C1 119.9(4) . . ?
C3 C2 C1 115.9(4) . . ?
B1 O3 C30 107.0(4) . . ?
C4 C3 C2 129.0(4) . . ?
C4 C3 H3 115.5 . . ?
C2 C3 H3 115.5 . . ?
N2 C4 C3 124.4(4) . . ?
N2 C4 C5 120.8(5) . . ?
C3 C4 C5 114.7(4) . . ?
C11 C6 C7 120.8(5) . . ?
C11 C6 N2 121.2(4) . . ?
C7 C6 N2 117.9(4) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C10 C9 C8 119.7(5) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C8 C7 121.3(5) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C8 C7 C6 118.1(5) . . ?
C8 C7 C15 119.7(5) . . ?
C6 C7 C15 122.2(5) . . ?
C9 C10 C11 122.0(5) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 H10 119.0 . . ?
C10 C11 C6 118.0(5) . . ?
C10 C11 C12 119.3(5) . . ?
C6 C11 C12 122.7(4) . . ?
C11 C12 C14 111.8(5) . . ?
C11 C12 C13 110.4(4) . . ?
C14 C12 C13 110.3(5) . . ?
C11 C12 H12 108.1 . . ?
C14 C12 H12 108.1 . . ?
C13 C12 H12 108.1 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C17 110.4(6) . . ?
C16 C15 C7 112.7(5) . . ?
C17 C15 C7 111.7(5) . . ?
C16 C15 H15 107.2 . . ?
C17 C15 H15 107.2 . . ?
C7 C15 H15 107.2 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 121.1(5) . . ?
C23 C18 N1 120.2(5) . . ?
C19 C18 N1 118.8(5) . . ?
C20 C19 C18 118.6(6) . . ?
C20 C19 C25 120.6(5) . . ?
C18 C19 C25 120.7(5) . . ?
C21 C20 C19 121.1(6) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 120.4(6) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C23 121.1(6) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C18 C23 C22 117.8(6) . . ?
C18 C23 C24 120.7(5) . . ?
C22 C23 C24 121.5(6) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C19 C25 H25A 109.5 . . ?
C19 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C19 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O2 C26 C27 108.3(5) . . ?
O2 C26 C28 107.0(4) . . ?
C27 C26 C28 109.0(5) . . ?
O2 C26 C30 102.9(4) . . ?
C27 C26 C30 115.1(5) . . ?
C28 C26 C30 113.9(5) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O3 C30 C29 107.4(5) . . ?
O3 C30 C31 107.4(4) . . ?
C29 C30 C31 111.3(6) . . ?
O3 C30 C26 101.6(4) . . ?
C29 C30 C26 115.6(5) . . ?
C31 C30 C26 112.6(5) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C32 120.2(4) . 2_655 ?
C33 C32 H32 119.9 . . ?
C32 C32 H32 119.9 2_655 . ?
C32 C33 C34 120.1(6) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 C34 119.7(4) . 2_655 ?
C33 C34 H34 120.1 . . ?
C34 C34 H34 120.1 2_655 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mg1 O1 B1 O2 -27.4(8) . . . . ?
Mg1 O1 B1 O2 171.9(4) 2_565 . . . ?
Mg1 O1 B1 O3 151.6(4) . . . . ?
Mg1 O1 B1 O3 -9.2(6) 2_565 . . . ?
O1 B1 O2 C26 -173.1(5) . . . . ?
O3 B1 O2 C26 7.8(6) . . . . ?
C18 N1 C2 C3 170.1(5) . . . . ?
Mg1 N1 C2 C3 -12.6(6) . . . . ?
C18 N1 C2 C1 -6.8(7) . . . . ?
Mg1 N1 C2 C1 170.5(4) . . . . ?
O1 B1 O3 C30 -167.3(5) . . . . ?
O2 B1 O3 C30 11.8(6) . . . . ?
N1 C2 C3 C4 -15.2(8) . . . . ?
C1 C2 C3 C4 161.8(5) . . . . ?
C6 N2 C4 C3 -166.1(5) . . . . ?
Mg1 N2 C4 C3 16.4(6) . . . . ?
C6 N2 C4 C5 10.4(7) . . . . ?
Mg1 N2 C4 C5 -167.1(4) . . . . ?
C2 C3 C4 N2 12.9(8) . . . . ?
C2 C3 C4 C5 -163.8(5) . . . . ?
C4 N2 C6 C11 -93.7(5) . . . . ?
Mg1 N2 C6 C11 83.7(5) . . . . ?
C4 N2 C6 C7 87.6(6) . . . . ?
Mg1 N2 C6 C7 -95.0(5) . . . . ?
C10 C9 C8 C7 1.0(8) . . . . ?
C9 C8 C7 C6 -0.5(8) . . . . ?
C9 C8 C7 C15 -179.7(5) . . . . ?
C11 C6 C7 C8 -0.5(7) . . . . ?
N2 C6 C7 C8 178.1(4) . . . . ?
C11 C6 C7 C15 178.7(5) . . . . ?
N2 C6 C7 C15 -2.7(7) . . . . ?
C8 C9 C10 C11 -0.5(8) . . . . ?
C9 C10 C11 C6 -0.5(7) . . . . ?
C9 C10 C11 C12 178.0(5) . . . . ?
C7 C6 C11 C10 1.0(7) . . . . ?
N2 C6 C11 C10 -177.6(4) . . . . ?
C7 C6 C11 C12 -177.4(5) . . . . ?
N2 C6 C11 C12 4.0(7) . . . . ?
C10 C11 C12 C14 -60.0(6) . . . . ?
C6 C11 C12 C14 118.4(5) . . . . ?
C10 C11 C12 C13 63.1(6) . . . . ?
C6 C11 C12 C13 -118.5(5) . . . . ?
C8 C7 C15 C16 -64.4(7) . . . . ?
C6 C7 C15 C16 116.4(6) . . . . ?
C8 C7 C15 C17 60.6(8) . . . . ?
C6 C7 C15 C17 -118.6(6) . . . . ?
C2 N1 C18 C23 91.4(5) . . . . ?
Mg1 N1 C18 C23 -85.8(5) . . . . ?
C2 N1 C18 C19 -88.7(6) . . . . ?
Mg1 N1 C18 C19 94.0(5) . . . . ?
C23 C18 C19 C20 1.4(7) . . . . ?
N1 C18 C19 C20 -178.4(4) . . . . ?
C23 C18 C19 C25 -178.1(5) . . . . ?
N1 C18 C19 C25 2.0(7) . . . . ?
C18 C19 C20 C21 0.0(8) . . . . ?
C25 C19 C20 C21 179.6(5) . . . . ?
C19 C20 C21 C22 -1.7(9) . . . . ?
C20 C21 C22 C23 1.9(9) . . . . ?
C19 C18 C23 C22 -1.2(7) . . . . ?
N1 C18 C23 C22 178.7(4) . . . . ?
C19 C18 C23 C24 177.9(5) . . . . ?
N1 C18 C23 C24 -2.2(7) . . . . ?
C21 C22 C23 C18 -0.5(8) . . . . ?
C21 C22 C23 C24 -179.6(5) . . . . ?
B1 O2 C26 C27 -144.9(5) . . . . ?
B1 O2 C26 C28 97.7(5) . . . . ?
B1 O2 C26 C30 -22.6(5) . . . . ?
B1 O3 C30 C29 -146.3(5) . . . . ?
B1 O3 C30 C31 93.9(6) . . . . ?
B1 O3 C30 C26 -24.5(5) . . . . ?
O2 C26 C30 O3 28.3(5) . . . . ?
C27 C26 C30 O3 145.9(5) . . . . ?
C28 C26 C30 O3 -87.1(5) . . . . ?
O2 C26 C30 C29 144.3(5) . . . . ?
C27 C26 C30 C29 -98.1(7) . . . . ?
C28 C26 C30 C29 28.8(7) . . . . ?
O2 C26 C30 C31 -86.3(5) . . . . ?
C27 C26 C30 C31 31.3(7) . . . . ?
C28 C26 C30 C31 158.3(5) . . . . ?
C32 C32 C33 C34 0.6(11) 2_655 . . . ?
C32 C33 C34 C34 -1.0(10) . . . 2_655 ?

_refine_diff_density_max         0.430
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.052



####################################################################### 
# 
# 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_mt070301c_a
_database_code_depnum_ccdc_archive 'CCDC 1814220'
_audit_update_record             
;
2018-01-02 deposited with the CCDC.
2018-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H36 B2 O6'
_chemical_formula_sum            'C18 H36 B2 O6'
_chemical_formula_weight         370.09

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'
B B 0.0013 0.0007 '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'

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

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

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

_cell_length_a                   10.5800(7)
_cell_length_b                   10.4047(7)
_cell_length_c                   10.7850(7)
_cell_angle_alpha                90
_cell_angle_beta                 118.687(2)
_cell_angle_gamma                90
_cell_volume                     1041.50(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    8071
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      28.311

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_F_000             404
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.084
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'FINE-FOCUS SEALED TUBE'
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON'
_diffrn_measurement_method       'PHI AND OMEGA SCANS'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15318
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.910
_diffrn_reflns_theta_max         28.309
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2589
_reflns_number_gt                2045
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0491P)²+1.2412P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2583
_refine_ls_number_parameters     124
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0677
_refine_ls_wR_factor_ref         0.1529
_refine_ls_wR_factor_gt          0.1435
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7754(2) 0.57866(19) 0.6374(2) 0.0192(4) Uani 1 1 d . . . . .
O1 O 0.66861(14) 0.67659(13) 0.61775(15) 0.0207(3) Uani 1 1 d . . . . .
B1 B 0.7309(2) 0.7933(2) 0.6219(2) 0.0162(4) Uani 1 1 d . . . . .
O2 O 0.87552(14) 0.78544(13) 0.66552(16) 0.0215(3) Uani 1 1 d . . . . .
C2 C 0.7611(3) 0.4692(2) 0.7222(3) 0.0362(6) Uani 1 1 d . . . . .
H2A H 0.6684 0.4260 0.6662 0.054 Uiso 1 1 calc R U . . .
H2B H 0.7662 0.5031 0.8093 0.054 Uiso 1 1 calc R U . . .
H2C H 0.8396 0.4076 0.7461 0.054 Uiso 1 1 calc R U . . .
C9 C 0.51036(19) 0.92533(17) 0.5043(2) 0.0145(4) Uani 1 1 d . . . . .
C8 C 0.4631(2) 0.86708(19) 0.3591(2) 0.0202(4) Uani 1 1 d . . . . .
H8A H 0.3638 0.8930 0.2944 0.030 Uiso 1 1 calc R U . . .
H8B H 0.4685 0.7732 0.3668 0.030 Uiso 1 1 calc R U . . .
H8C H 0.5267 0.8976 0.3227 0.030 Uiso 1 1 calc R U . . .
C3 C 0.7394(3) 0.5325(3) 0.4907(3) 0.0363(6) Uani 1 1 d . . . . .
H3A H 0.6394 0.5026 0.4412 0.054 Uiso 1 1 calc R U . . .
H3B H 0.8039 0.4617 0.4985 0.054 Uiso 1 1 calc R U . . .
H3C H 0.7519 0.6034 0.4377 0.054 Uiso 1 1 calc R U . . .
O3 O 0.66475(14) 0.90860(12) 0.58955(14) 0.0182(3) Uani 1 1 d . . . . .
C4 C 0.9197(2) 0.65402(18) 0.7145(2) 0.0187(4) Uani 1 1 d . . . . .
C7 C 0.4314(2) 0.86211(19) 0.5743(2) 0.0195(4) Uani 1 1 d . . . . .
H7A H 0.3299 0.8882 0.5253 0.029 Uiso 1 1 calc R U . . .
H7B H 0.4753 0.8889 0.6735 0.029 Uiso 1 1 calc R U . . .
H7C H 0.4379 0.7685 0.5693 0.029 Uiso 1 1 calc R U . . .
C6 C 1.0333(2) 0.6128(2) 0.6755(3) 0.0301(5) Uani 1 1 d . . . . .
H6A H 0.9955 0.6221 0.5734 0.045 Uiso 1 1 calc R U . . .
H6B H 1.0590 0.5227 0.7024 0.045 Uiso 1 1 calc R U . . .
H6C H 1.1191 0.6668 0.7256 0.045 Uiso 1 1 calc R U . . .
C5 C 0.9837(3) 0.6558(2) 0.8742(2) 0.0343(6) Uani 1 1 d . . . . .
H5A H 0.9087 0.6786 0.8989 0.051 Uiso 1 1 calc R U . . .
H5B H 1.0615 0.7194 0.9145 0.051 Uiso 1 1 calc R U . . .
H5C H 1.0223 0.5706 0.9122 0.051 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.459(2) . ?
C1 C2 1.513(3) . ?
C1 C3 1.517(3) . ?
C1 C4 1.555(3) . ?
O1 B1 1.371(3) . ?
B1 O3 1.348(2) . ?
B1 O2 1.371(2) . ?
O2 C4 1.459(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C9 O3 1.450(2) . ?
C9 C7 1.519(3) . ?
C9 C8 1.522(3) . ?
C9 C9 1.566(4) 3_676 ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C6 1.513(3) . ?
C4 C5 1.519(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 108.60(16) . . ?
O1 C1 C3 106.29(16) . . ?
C2 C1 C3 110.2(2) . . ?
O1 C1 C4 102.63(15) . . ?
C2 C1 C4 114.45(18) . . ?
C3 C1 C4 114.00(18) . . ?
B1 O1 C1 106.69(15) . . ?
O3 B1 O2 119.79(18) . . ?
O3 B1 O1 126.73(18) . . ?
O2 B1 O1 113.48(17) . . ?
B1 O2 C4 106.90(15) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O3 C9 C7 110.73(15) . . ?
O3 C9 C8 108.56(15) . . ?
C7 C9 C8 110.58(16) . . ?
O3 C9 C9 103.88(17) . 3_676 ?
C7 C9 C9 111.37(19) . 3_676 ?
C8 C9 C9 111.52(19) . 3_676 ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
B1 O3 C9 123.90(15) . . ?
O2 C4 C6 108.94(16) . . ?
O2 C4 C5 106.84(17) . . ?
C6 C4 C5 109.70(18) . . ?
O2 C4 C1 102.54(14) . . ?
C6 C4 C1 114.58(17) . . ?
C5 C4 C1 113.63(18) . . ?
C9 C7 H7A 109.5 . . ?
C9 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C9 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?

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
C2 C1 O1 B1 144.66(18) . . . . ?
C3 C1 O1 B1 -96.85(19) . . . . ?
C4 C1 O1 B1 23.13(19) . . . . ?
C1 O1 B1 O3 170.40(19) . . . . ?
C1 O1 B1 O2 -10.2(2) . . . . ?
O3 B1 O2 C4 170.80(17) . . . . ?
O1 B1 O2 C4 -8.6(2) . . . . ?
O2 B1 O3 C9 160.74(17) . . . . ?
O1 B1 O3 C9 -19.9(3) . . . . ?
C7 C9 O3 B1 61.5(2) . . . . ?
C8 C9 O3 B1 -60.1(2) . . . . ?
C9 C9 O3 B1 -178.87(18) 3_676 . . . ?
B1 O2 C4 C6 143.99(18) . . . . ?
B1 O2 C4 C5 -97.57(19) . . . . ?
B1 O2 C4 C1 22.19(19) . . . . ?
O1 C1 C4 O2 -27.39(18) . . . . ?
C2 C1 C4 O2 -144.84(17) . . . . ?
C3 C1 C4 O2 87.1(2) . . . . ?
O1 C1 C4 C6 -145.27(17) . . . . ?
C2 C1 C4 C6 97.3(2) . . . . ?
C3 C1 C4 C6 -30.8(2) . . . . ?
O1 C1 C4 C5 87.53(19) . . . . ?
C2 C1 C4 C5 -29.9(2) . . . . ?
C3 C1 C4 C5 -157.99(19) . . . . ?

_refine_diff_density_max         0.397
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.061



####################################################################### 
# 
# 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_mt12345_a
_database_code_depnum_ccdc_archive 'CCDC 1814210'
_audit_update_record             
;
2018-01-02 deposited with the CCDC.
2018-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H35 Mg N2'
_chemical_formula_sum            'C26 H35 Mg N2'
_chemical_formula_weight         399.87

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'

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

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

_cell_length_a                   17.7085(9)
_cell_length_b                   33.2898(16)
_cell_length_c                   17.0054(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10024.9(9)
_cell_formula_units_Z            16
_cell_measurement_temperature    135(2)
_cell_measurement_reflns_used    9899
_cell_measurement_theta_min      2.3005
_cell_measurement_theta_max      24.134

_exptl_crystal_description       PRISM
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.060
_exptl_crystal_F_000             3472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.084
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      135(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'FINE-FOCUS SEALED TUBE'
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON'
_diffrn_measurement_method       'PHI AND OMEGA SCANS'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            128932
_diffrn_reflns_av_unetI/netI     0.0666
_diffrn_reflns_av_R_equivalents  0.1381
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.062
_diffrn_reflns_theta_max         25.079
_diffrn_reflns_theta_full        25.079
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8919
_reflns_number_gt                6422
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+37.2999P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8899
_refine_ls_number_parameters     541
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1431
_refine_ls_R_factor_gt           0.1024
_refine_ls_wR_factor_ref         0.2137
_refine_ls_wR_factor_gt          0.1999
_refine_ls_goodness_of_fit_ref   1.236
_refine_ls_restrained_S_all      1.236
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.54283(8) 0.65825(4) 0.33258(9) 0.0260(4) Uani 1 1 d . . . . .
C1 C 0.7174(3) 0.66177(17) 0.5193(3) 0.0442(14) Uani 1 1 d . . . . .
H1A H 0.7575 0.6463 0.4965 0.066 Uiso 1 1 calc R U . . .
H1B H 0.6912 0.6457 0.5576 0.066 Uiso 1 1 calc R U . . .
H1C H 0.7380 0.6852 0.5444 0.066 Uiso 1 1 calc R U . . .
N1 N 0.6247(2) 0.64659(11) 0.4153(2) 0.0252(9) Uani 1 1 d . . . . .
Mg2 Mg 0.43096(8) 0.61387(4) 0.25000(10) 0.0260(4) Uani 1 1 d . . . . .
C2 C 0.6630(3) 0.67447(15) 0.4558(3) 0.0315(12) Uani 1 1 d . . . . .
N2 N 0.5732(2) 0.71766(11) 0.3300(2) 0.0278(9) Uani 1 1 d . . . . .
N3 N 0.4241(2) 0.57820(10) 0.1518(2) 0.0234(8) Uani 1 1 d . . . . .
C3 C 0.6570(3) 0.71540(15) 0.4401(3) 0.0351(12) Uani 1 1 d . . . . .
H3 H 0.6826 0.7319 0.4752 0.042 Uiso 1 1 calc R U . . .
N4 N 0.3167(2) 0.60868(11) 0.2665(2) 0.0274(9) Uani 1 1 d . . . . .
C4 C 0.6191(3) 0.73562(14) 0.3805(3) 0.0308(11) Uani 1 1 d . . . . .
C6 C 0.5399(3) 0.74120(13) 0.2683(3) 0.0267(11) Uani 1 1 d . . . . .
C5 C 0.6339(3) 0.78068(15) 0.3737(4) 0.0457(14) Uani 1 1 d . . . . .
H5A H 0.6622 0.7860 0.3267 0.068 Uiso 1 1 calc R U . . .
H5B H 0.6621 0.7896 0.4186 0.068 Uiso 1 1 calc R U . . .
H5C H 0.5866 0.7948 0.3716 0.068 Uiso 1 1 calc R U . . .
C8 C 0.4362(3) 0.77911(16) 0.2180(4) 0.0511(17) Uani 1 1 d . . . . .
H8 H 0.3891 0.7908 0.2253 0.061 Uiso 1 1 calc R U . . .
C7 C 0.4688(3) 0.75867(14) 0.2801(3) 0.0364(13) Uani 1 1 d . . . . .
C9 C 0.4704(3) 0.78284(16) 0.1460(4) 0.0475(15) Uani 1 1 d . . . . .
C11 C 0.5763(3) 0.74470(14) 0.1964(3) 0.0328(12) Uani 1 1 d . . . . .
C10 C 0.5412(3) 0.76589(15) 0.1357(4) 0.0453(14) Uani 1 1 d . . . . .
H10 H 0.5657 0.7687 0.0877 0.054 Uiso 1 1 calc R U . . .
C12 C 0.6519(3) 0.72493(18) 0.1819(4) 0.0504(15) Uani 1 1 d . . . . .
H12A H 0.6453 0.6964 0.1787 0.076 Uiso 1 1 calc R U . . .
H12B H 0.6856 0.7312 0.2244 0.076 Uiso 1 1 calc R U . . .
H12C H 0.6727 0.7347 0.1334 0.076 Uiso 1 1 calc R U . . .
C13 C 0.4319(4) 0.8037(2) 0.0772(5) 0.086(3) Uani 1 1 d . . . . .
H13A H 0.4686 0.8095 0.0372 0.129 Uiso 1 1 calc R U . . .
H13B H 0.4092 0.8282 0.0950 0.129 Uiso 1 1 calc R U . . .
H13C H 0.3937 0.7864 0.0559 0.129 Uiso 1 1 calc R U . . .
C14 C 0.4304(3) 0.75479(18) 0.3586(4) 0.0519(16) Uani 1 1 d . . . . .
H14A H 0.3870 0.7720 0.3600 0.078 Uiso 1 1 calc R U . . .
H14B H 0.4649 0.7624 0.3995 0.078 Uiso 1 1 calc R U . . .
H14C H 0.4149 0.7274 0.3664 0.078 Uiso 1 1 calc R U . . .
C15 C 0.6422(3) 0.60500(15) 0.4270(3) 0.0299(11) Uani 1 1 d . . . . .
C18 C 0.6707(3) 0.52360(17) 0.4394(4) 0.0484(15) Uani 1 1 d . . . . .
H18 H 0.6801 0.4962 0.4433 0.058 Uiso 1 1 calc R U . . .
C17 C 0.7099(3) 0.54625(17) 0.3863(3) 0.0436(14) Uani 1 1 d . . . . .
H17 H 0.7459 0.5339 0.3547 0.052 Uiso 1 1 calc R U . . .
C16 C 0.6977(3) 0.58702(16) 0.3783(3) 0.0361(12) Uani 1 1 d . . . . .
C19 C 0.6173(3) 0.54118(15) 0.4870(3) 0.0402(13) Uani 1 1 d . . . . .
H19 H 0.5909 0.5255 0.5229 0.048 Uiso 1 1 calc R U . . .
C20 C 0.6022(3) 0.58186(15) 0.4821(3) 0.0314(12) Uani 1 1 d . . . . .
C21 C 0.5434(3) 0.60054(16) 0.5350(3) 0.0395(13) Uani 1 1 d . . . . .
H21 H 0.5423 0.6295 0.5244 0.047 Uiso 1 1 calc R U . . .
C22 C 0.5614(4) 0.5946(2) 0.6223(4) 0.073(2) Uani 1 1 d . . . . .
H22A H 0.5587 0.5666 0.6350 0.110 Uiso 1 1 calc R U . . .
H22B H 0.5254 0.6091 0.6535 0.110 Uiso 1 1 calc R U . . .
H22C H 0.6113 0.6045 0.6331 0.110 Uiso 1 1 calc R U . . .
C23 C 0.4652(3) 0.5836(2) 0.5172(4) 0.0576(17) Uani 1 1 d . . . . .
H23A H 0.4525 0.5890 0.4633 0.086 Uiso 1 1 calc R U . . .
H23B H 0.4286 0.5961 0.5510 0.086 Uiso 1 1 calc R U . . .
H23C H 0.4652 0.5551 0.5260 0.086 Uiso 1 1 calc R U . . .
C24 C 0.7394(3) 0.61164(17) 0.3165(3) 0.0433(14) Uani 1 1 d . . . . .
H24 H 0.7310 0.6401 0.3280 0.052 Uiso 1 1 calc R U . . .
C25 C 0.8244(3) 0.6040(3) 0.3173(4) 0.099(3) Uani 1 1 d . . . . .
H25A H 0.8346 0.5777 0.2968 0.149 Uiso 1 1 calc R U . . .
H25B H 0.8428 0.6058 0.3703 0.149 Uiso 1 1 calc R U . . .
H25C H 0.8493 0.6238 0.2854 0.149 Uiso 1 1 calc R U . . .
C26 C 0.7097(3) 0.6034(2) 0.2354(4) 0.0638(19) Uani 1 1 d . . . . .
H26A H 0.7346 0.6206 0.1983 0.096 Uiso 1 1 calc R U . . .
H26B H 0.6563 0.6085 0.2341 0.096 Uiso 1 1 calc R U . . .
H26C H 0.7191 0.5758 0.2219 0.096 Uiso 1 1 calc R U . . .
C27 C 0.3674(3) 0.53549(15) 0.0497(3) 0.0400(13) Uani 1 1 d . . . . .
H27A H 0.3816 0.5518 0.0056 0.060 Uiso 1 1 calc R U . . .
H27B H 0.3194 0.5231 0.0395 0.060 Uiso 1 1 calc R U . . .
H27C H 0.4048 0.5150 0.0578 0.060 Uiso 1 1 calc R U . . .
C28 C 0.3617(3) 0.56144(13) 0.1224(3) 0.0270(11) Uani 1 1 d . . . . .
C29 C 0.2895(3) 0.56712(13) 0.1543(3) 0.0301(12) Uani 1 1 d . . . . .
H29 H 0.2505 0.5541 0.1281 0.036 Uiso 1 1 calc R U . . .
C30 C 0.2681(2) 0.58950(13) 0.2196(3) 0.0291(11) Uani 1 1 d . . . . .
C31 C 0.1843(3) 0.59212(16) 0.2372(4) 0.0486(16) Uani 1 1 d . . . . .
H31A H 0.1679 0.6195 0.2323 0.073 Uiso 1 1 calc R U . . .
H31B H 0.1750 0.5828 0.2897 0.073 Uiso 1 1 calc R U . . .
H31C H 0.1570 0.5757 0.2006 0.073 Uiso 1 1 calc R U . . .
C32 C 0.2891(3) 0.62806(14) 0.3353(3) 0.0323(12) Uani 1 1 d . . . . .
C33 C 0.2795(3) 0.60590(16) 0.4048(3) 0.0405(13) Uani 1 1 d . . . . .
C34 C 0.2557(3) 0.6262(2) 0.4721(4) 0.0603(18) Uani 1 1 d . . . . .
H34 H 0.2483 0.6116 0.5181 0.072 Uiso 1 1 calc R U . . .
C35 C 0.2430(4) 0.6667(2) 0.4728(5) 0.077(3) Uani 1 1 d . . . . .
C36 C 0.2547(3) 0.68800(19) 0.4048(5) 0.074(3) Uani 1 1 d . . . . .
H36 H 0.2473 0.7157 0.4052 0.089 Uiso 1 1 calc R U . . .
C37 C 0.2773(3) 0.66953(16) 0.3351(4) 0.0504(17) Uani 1 1 d . . . . .
C38 C 0.2888(3) 0.69305(17) 0.2605(5) 0.072(2) Uani 1 1 d . . . . .
H38A H 0.3395 0.6893 0.2421 0.108 Uiso 1 1 calc R U . . .
H38B H 0.2802 0.7211 0.2705 0.108 Uiso 1 1 calc R U . . .
H38C H 0.2539 0.6838 0.2212 0.108 Uiso 1 1 calc R U . . .
C39 C 0.2174(5) 0.6878(3) 0.5474(6) 0.140(5) Uani 1 1 d . . . . .
H39A H 0.1712 0.7020 0.5373 0.210 Uiso 1 1 calc R U . . .
H39B H 0.2556 0.7064 0.5639 0.210 Uiso 1 1 calc R U . . .
H39C H 0.2091 0.6683 0.5880 0.210 Uiso 1 1 calc R U . . .
C40 C 0.2933(4) 0.56131(17) 0.4041(4) 0.0538(16) Uani 1 1 d . . . . .
H40A H 0.2522 0.5481 0.3780 0.081 Uiso 1 1 calc R U . . .
H40B H 0.2971 0.5517 0.4571 0.081 Uiso 1 1 calc R U . . .
H40C H 0.3396 0.5557 0.3766 0.081 Uiso 1 1 calc R U . . .
C41 C 0.4948(3) 0.57105(13) 0.1139(3) 0.0265(11) Uani 1 1 d . . . . .
C42 C 0.5200(3) 0.59897(15) 0.0574(3) 0.0331(12) Uani 1 1 d . . . . .
C43 C 0.5931(3) 0.59390(17) 0.0281(3) 0.0438(14) Uani 1 1 d . . . . .
H43 H 0.6118 0.6125 -0.0077 0.053 Uiso 1 1 calc R U . . .
C44 C 0.6379(3) 0.56257(18) 0.0502(3) 0.0490(15) Uani 1 1 d . . . . .
H44 H 0.6861 0.5599 0.0291 0.059 Uiso 1 1 calc R U . . .
C45 C 0.6117(3) 0.53481(17) 0.1039(3) 0.0402(13) Uani 1 1 d . . . . .
H45 H 0.6422 0.5134 0.1185 0.048 Uiso 1 1 calc R U . . .
C46 C 0.5392(3) 0.53868(14) 0.1366(3) 0.0308(11) Uani 1 1 d . . . . .
C47 C 0.5115(3) 0.50788(14) 0.1958(3) 0.0352(12) Uani 1 1 d . . . . .
H47 H 0.4586 0.5139 0.2076 0.042 Uiso 1 1 calc R U . . .
C48 C 0.5564(4) 0.51087(18) 0.2729(4) 0.0558(17) Uani 1 1 d . . . . .
H48A H 0.6086 0.5050 0.2629 0.084 Uiso 1 1 calc R U . . .
H48B H 0.5367 0.4919 0.3102 0.084 Uiso 1 1 calc R U . . .
H48C H 0.5519 0.5376 0.2938 0.084 Uiso 1 1 calc R U . . .
C49 C 0.5152(3) 0.46500(16) 0.1632(4) 0.0503(15) Uani 1 1 d . . . . .
H49A H 0.4860 0.4634 0.1157 0.076 Uiso 1 1 calc R U . . .
H49B H 0.4950 0.4466 0.2013 0.076 Uiso 1 1 calc R U . . .
H49C H 0.5667 0.4581 0.1521 0.076 Uiso 1 1 calc R U . . .
C50 C 0.4719(3) 0.63362(14) 0.0299(3) 0.0403(13) Uani 1 1 d . . . . .
H50 H 0.4217 0.6304 0.0534 0.048 Uiso 1 1 calc R U . . .
C51 C 0.4622(4) 0.63377(17) -0.0607(3) 0.0558(17) Uani 1 1 d . . . . .
H51A H 0.5106 0.6369 -0.0853 0.084 Uiso 1 1 calc R U . . .
H51B H 0.4300 0.6557 -0.0758 0.084 Uiso 1 1 calc R U . . .
H51C H 0.4398 0.6089 -0.0772 0.084 Uiso 1 1 calc R U . . .
C52 C 0.5039(4) 0.67384(16) 0.0581(4) 0.0628(19) Uani 1 1 d . . . . .
H52A H 0.5549 0.6767 0.0397 0.094 Uiso 1 1 calc R U . . .
H52B H 0.5034 0.6746 0.1146 0.094 Uiso 1 1 calc R U . . .
H52C H 0.4736 0.6954 0.0378 0.094 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N2 2.050(4) . ?
Mg1 N1 2.057(4) . ?
Mg1 Mg2 2.842(2) . ?
C1 C2 1.507(7) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
N1 C2 1.341(6) . ?
N1 C15 1.433(6) . ?
Mg2 N4 2.051(4) . ?
Mg2 N3 2.053(4) . ?
C2 C3 1.393(7) . ?
N2 C4 1.325(6) . ?
N2 C6 1.437(6) . ?
N3 C28 1.334(6) . ?
N3 C41 1.429(6) . ?
C3 C4 1.388(7) . ?
C3 H3 0.9300 . ?
N4 C30 1.335(6) . ?
N4 C32 1.423(6) . ?
C4 C5 1.527(7) . ?
C6 C11 1.387(7) . ?
C6 C7 1.402(6) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C8 C9 1.372(9) . ?
C8 C7 1.382(8) . ?
C8 H8 0.9300 . ?
C7 C14 1.503(7) . ?
C9 C10 1.385(8) . ?
C9 C13 1.522(8) . ?
C11 C10 1.395(7) . ?
C11 C12 1.512(7) . ?
C10 H10 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C20 1.405(7) . ?
C15 C16 1.418(7) . ?
C18 C17 1.365(8) . ?
C18 C19 1.376(8) . ?
C18 H18 0.9300 . ?
C17 C16 1.381(7) . ?
C17 H17 0.9300 . ?
C16 C24 1.525(7) . ?
C19 C20 1.383(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.510(7) . ?
C21 C23 1.526(8) . ?
C21 C22 1.530(8) . ?
C21 H21 0.9800 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C26 1.501(8) . ?
C24 C25 1.526(8) . ?
C24 H24 0.9800 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.512(7) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.402(7) . ?
C29 C30 1.390(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.516(6) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C37 1.396(7) . ?
C32 C33 1.403(7) . ?
C33 C34 1.393(8) . ?
C33 C40 1.504(8) . ?
C34 C35 1.369(9) . ?
C34 H34 0.9300 . ?
C35 C36 1.373(11) . ?
C35 C39 1.518(9) . ?
C36 C37 1.393(9) . ?
C36 H36 0.9300 . ?
C37 C38 1.506(9) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C46 1.389(7) . ?
C41 C42 1.410(7) . ?
C42 C43 1.397(7) . ?
C42 C50 1.508(7) . ?
C43 C44 1.364(8) . ?
C43 H43 0.9300 . ?
C44 C45 1.380(8) . ?
C44 H44 0.9300 . ?
C45 C46 1.404(7) . ?
C45 H45 0.9300 . ?
C46 C47 1.518(7) . ?
C47 C49 1.533(7) . ?
C47 C48 1.536(7) . ?
C47 H47 0.9800 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 C52 1.531(7) . ?
C50 C51 1.551(8) . ?
C50 H50 0.9800 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 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
N2 Mg1 N1 90.65(16) . . ?
N2 Mg1 Mg2 132.38(13) . . ?
N1 Mg1 Mg2 136.96(12) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 N1 C15 119.2(4) . . ?
C2 N1 Mg1 125.3(3) . . ?
C15 N1 Mg1 115.4(3) . . ?
N4 Mg2 N3 90.22(16) . . ?
N4 Mg2 Mg1 131.61(13) . . ?
N3 Mg2 Mg1 138.08(12) . . ?
N1 C2 C3 122.7(5) . . ?
N1 C2 C1 119.8(5) . . ?
C3 C2 C1 117.5(4) . . ?
C4 N2 C6 118.7(4) . . ?
C4 N2 Mg1 125.6(3) . . ?
C6 N2 Mg1 115.7(3) . . ?
C28 N3 C41 119.1(4) . . ?
C28 N3 Mg2 126.6(3) . . ?
C41 N3 Mg2 114.3(3) . . ?
C4 C3 C2 130.7(5) . . ?
C4 C3 H3 114.7 . . ?
C2 C3 H3 114.7 . . ?
C30 N4 C32 119.1(4) . . ?
C30 N4 Mg2 126.5(3) . . ?
C32 N4 Mg2 114.4(3) . . ?
N2 C4 C3 123.4(4) . . ?
N2 C4 C5 119.9(5) . . ?
C3 C4 C5 116.7(4) . . ?
C11 C6 C7 120.6(5) . . ?
C11 C6 N2 120.0(4) . . ?
C7 C6 N2 119.4(4) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C9 C8 C7 122.8(5) . . ?
C9 C8 H8 118.6 . . ?
C7 C8 H8 118.6 . . ?
C8 C7 C6 118.0(5) . . ?
C8 C7 C14 122.2(5) . . ?
C6 C7 C14 119.8(5) . . ?
C8 C9 C10 118.4(5) . . ?
C8 C9 C13 122.0(6) . . ?
C10 C9 C13 119.6(6) . . ?
C6 C11 C10 119.2(5) . . ?
C6 C11 C12 121.2(5) . . ?
C10 C11 C12 119.6(5) . . ?
C9 C10 C11 121.0(5) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 C16 120.5(5) . . ?
C20 C15 N1 120.9(4) . . ?
C16 C15 N1 118.5(4) . . ?
C17 C18 C19 120.2(5) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C17 C16 121.9(5) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C17 C16 C15 117.8(5) . . ?
C17 C16 C24 121.3(5) . . ?
C15 C16 C24 120.8(5) . . ?
C18 C19 C20 120.9(5) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C19 C20 C15 118.7(5) . . ?
C19 C20 C21 120.1(5) . . ?
C15 C20 C21 121.3(4) . . ?
C20 C21 C23 110.8(5) . . ?
C20 C21 C22 112.4(5) . . ?
C23 C21 C22 109.5(5) . . ?
C20 C21 H21 108.0 . . ?
C23 C21 H21 108.0 . . ?
C22 C21 H21 108.0 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C26 C24 C16 111.4(5) . . ?
C26 C24 C25 108.9(5) . . ?
C16 C24 C25 112.5(5) . . ?
C26 C24 H24 107.9 . . ?
C16 C24 H24 107.9 . . ?
C25 C24 H24 107.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C28 C29 123.6(4) . . ?
N3 C28 C27 119.4(4) . . ?
C29 C28 C27 117.0(4) . . ?
C30 C29 C28 129.1(4) . . ?
C30 C29 H29 115.5 . . ?
C28 C29 H29 115.5 . . ?
N4 C30 C29 123.9(4) . . ?
N4 C30 C31 119.0(5) . . ?
C29 C30 C31 117.1(4) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C37 C32 C33 120.2(5) . . ?
C37 C32 N4 119.9(5) . . ?
C33 C32 N4 119.7(4) . . ?
C34 C33 C32 118.3(5) . . ?
C34 C33 C40 122.2(6) . . ?
C32 C33 C40 119.5(5) . . ?
C35 C34 C33 122.3(7) . . ?
C35 C34 H34 118.8 . . ?
C33 C34 H34 118.8 . . ?
C34 C35 C36 118.5(6) . . ?
C34 C35 C39 120.9(9) . . ?
C36 C35 C39 120.7(8) . . ?
C35 C36 C37 122.2(6) . . ?
C35 C36 H36 118.9 . . ?
C37 C36 H36 118.9 . . ?
C36 C37 C32 118.5(6) . . ?
C36 C37 C38 121.8(5) . . ?
C32 C37 C38 119.7(6) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C39 H39A 109.5 . . ?
C35 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C35 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C33 C40 H40A 109.5 . . ?
C33 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C33 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C46 C41 C42 121.5(4) . . ?
C46 C41 N3 120.0(4) . . ?
C42 C41 N3 118.4(4) . . ?
C43 C42 C41 117.2(5) . . ?
C43 C42 C50 120.4(5) . . ?
C41 C42 C50 122.5(4) . . ?
C44 C43 C42 122.3(5) . . ?
C44 C43 H43 118.9 . . ?
C42 C43 H43 118.9 . . ?
C43 C44 C45 119.9(5) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C44 C45 C46 120.6(5) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C41 C46 C45 118.6(5) . . ?
C41 C46 C47 121.7(4) . . ?
C45 C46 C47 119.7(5) . . ?
C46 C47 C49 112.1(4) . . ?
C46 C47 C48 110.8(4) . . ?
C49 C47 C48 110.3(4) . . ?
C46 C47 H47 107.8 . . ?
C49 C47 H47 107.8 . . ?
C48 C47 H47 107.8 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C42 C50 C52 111.2(5) . . ?
C42 C50 C51 111.9(5) . . ?
C52 C50 C51 110.5(4) . . ?
C42 C50 H50 107.7 . . ?
C52 C50 H50 107.7 . . ?
C51 C50 H50 107.7 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 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
C15 N1 C2 C3 170.8(5) . . . . ?
Mg1 N1 C2 C3 -6.9(7) . . . . ?
C15 N1 C2 C1 -7.0(7) . . . . ?
Mg1 N1 C2 C1 175.3(3) . . . . ?
N1 C2 C3 C4 -5.8(9) . . . . ?
C1 C2 C3 C4 172.0(5) . . . . ?
C6 N2 C4 C3 -176.9(4) . . . . ?
Mg1 N2 C4 C3 4.3(7) . . . . ?
C6 N2 C4 C5 1.7(7) . . . . ?
Mg1 N2 C4 C5 -177.1(4) . . . . ?
C2 C3 C4 N2 7.4(9) . . . . ?
C2 C3 C4 C5 -171.3(5) . . . . ?
C4 N2 C6 C11 90.7(5) . . . . ?
Mg1 N2 C6 C11 -90.4(4) . . . . ?
C4 N2 C6 C7 -92.6(5) . . . . ?
Mg1 N2 C6 C7 86.3(4) . . . . ?
C9 C8 C7 C6 0.1(8) . . . . ?
C9 C8 C7 C14 -179.9(5) . . . . ?
C11 C6 C7 C8 0.4(7) . . . . ?
N2 C6 C7 C8 -176.2(4) . . . . ?
C11 C6 C7 C14 -179.6(5) . . . . ?
N2 C6 C7 C14 3.8(7) . . . . ?
C7 C8 C9 C10 -1.0(8) . . . . ?
C7 C8 C9 C13 176.9(5) . . . . ?
C7 C6 C11 C10 0.0(7) . . . . ?
N2 C6 C11 C10 176.6(4) . . . . ?
C7 C6 C11 C12 -178.1(5) . . . . ?
N2 C6 C11 C12 -1.5(7) . . . . ?
C8 C9 C10 C11 1.5(8) . . . . ?
C13 C9 C10 C11 -176.5(5) . . . . ?
C6 C11 C10 C9 -1.0(8) . . . . ?
C12 C11 C10 C9 177.2(5) . . . . ?
C2 N1 C15 C20 93.2(5) . . . . ?
Mg1 N1 C15 C20 -88.9(5) . . . . ?
C2 N1 C15 C16 -90.6(5) . . . . ?
Mg1 N1 C15 C16 87.4(4) . . . . ?
C19 C18 C17 C16 -0.1(9) . . . . ?
C18 C17 C16 C15 -0.4(8) . . . . ?
C18 C17 C16 C24 -177.3(5) . . . . ?
C20 C15 C16 C17 1.0(7) . . . . ?
N1 C15 C16 C17 -175.3(4) . . . . ?
C20 C15 C16 C24 177.9(4) . . . . ?
N1 C15 C16 C24 1.7(7) . . . . ?
C17 C18 C19 C20 0.1(9) . . . . ?
C18 C19 C20 C15 0.5(8) . . . . ?
C18 C19 C20 C21 -179.9(5) . . . . ?
C16 C15 C20 C19 -1.0(7) . . . . ?
N1 C15 C20 C19 175.1(4) . . . . ?
C16 C15 C20 C21 179.4(5) . . . . ?
N1 C15 C20 C21 -4.4(7) . . . . ?
C19 C20 C21 C23 -64.2(6) . . . . ?
C15 C20 C21 C23 115.4(5) . . . . ?
C19 C20 C21 C22 58.8(7) . . . . ?
C15 C20 C21 C22 -121.7(6) . . . . ?
C17 C16 C24 C26 73.6(7) . . . . ?
C15 C16 C24 C26 -103.2(6) . . . . ?
C17 C16 C24 C25 -49.0(7) . . . . ?
C15 C16 C24 C25 134.1(6) . . . . ?
C41 N3 C28 C29 -178.9(4) . . . . ?
Mg2 N3 C28 C29 2.2(7) . . . . ?
C41 N3 C28 C27 -0.3(6) . . . . ?
Mg2 N3 C28 C27 -179.3(3) . . . . ?
N3 C28 C29 C30 -0.8(8) . . . . ?
C27 C28 C29 C30 -179.4(5) . . . . ?
C32 N4 C30 C29 -175.0(4) . . . . ?
Mg2 N4 C30 C29 5.3(7) . . . . ?
C32 N4 C30 C31 5.4(6) . . . . ?
Mg2 N4 C30 C31 -174.3(4) . . . . ?
C28 C29 C30 N4 -3.2(8) . . . . ?
C28 C29 C30 C31 176.3(5) . . . . ?
C30 N4 C32 C37 -100.1(5) . . . . ?
Mg2 N4 C32 C37 79.7(5) . . . . ?
C30 N4 C32 C33 84.9(6) . . . . ?
Mg2 N4 C32 C33 -95.3(4) . . . . ?
C37 C32 C33 C34 2.1(8) . . . . ?
N4 C32 C33 C34 177.1(5) . . . . ?
C37 C32 C33 C40 -179.3(5) . . . . ?
N4 C32 C33 C40 -4.3(7) . . . . ?
C32 C33 C34 C35 -1.3(9) . . . . ?
C40 C33 C34 C35 -179.9(6) . . . . ?
C33 C34 C35 C36 -0.5(10) . . . . ?
C33 C34 C35 C39 -179.8(6) . . . . ?
C34 C35 C36 C37 1.6(10) . . . . ?
C39 C35 C36 C37 -179.2(6) . . . . ?
C35 C36 C37 C32 -0.7(9) . . . . ?
C35 C36 C37 C38 179.0(6) . . . . ?
C33 C32 C37 C36 -1.1(8) . . . . ?
N4 C32 C37 C36 -176.1(5) . . . . ?
C33 C32 C37 C38 179.1(5) . . . . ?
N4 C32 C37 C38 4.2(7) . . . . ?
C28 N3 C41 C46 -90.3(5) . . . . ?
Mg2 N3 C41 C46 88.8(4) . . . . ?
C28 N3 C41 C42 93.8(5) . . . . ?
Mg2 N3 C41 C42 -87.1(4) . . . . ?
C46 C41 C42 C43 -3.2(7) . . . . ?
N3 C41 C42 C43 172.6(4) . . . . ?
C46 C41 C42 C50 178.1(4) . . . . ?
N3 C41 C42 C50 -6.1(7) . . . . ?
C41 C42 C43 C44 2.5(8) . . . . ?
C50 C42 C43 C44 -178.7(5) . . . . ?
C42 C43 C44 C45 -0.7(8) . . . . ?
C43 C44 C45 C46 -0.5(8) . . . . ?
C42 C41 C46 C45 2.1(7) . . . . ?
N3 C41 C46 C45 -173.7(4) . . . . ?
C42 C41 C46 C47 -178.3(4) . . . . ?
N3 C41 C46 C47 6.0(7) . . . . ?
C44 C45 C46 C41 -0.2(7) . . . . ?
C44 C45 C46 C47 -179.8(5) . . . . ?
C41 C46 C47 C49 124.7(5) . . . . ?
C45 C46 C47 C49 -55.7(6) . . . . ?
C41 C46 C47 C48 -111.6(5) . . . . ?
C45 C46 C47 C48 68.0(6) . . . . ?
C43 C42 C50 C52 -67.4(6) . . . . ?
C41 C42 C50 C52 111.3(6) . . . . ?
C43 C42 C50 C51 56.7(6) . . . . ?
C41 C42 C50 C51 -124.6(5) . . . . ?

_refine_diff_density_max         0.342
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.064



