# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

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

data_777_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1845328'
loop_
_audit_author_name
_audit_author_address
'Mengtao MA'
;Nanjing Forestry University
China
;
_audit_update_record             
;
2018-05-25 deposited with the CCDC.	2020-09-30 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 H34 N2'
_chemical_formula_sum            'C26 H34 N2'
_chemical_formula_weight         374.55

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.523(5)
_cell_length_b                   7.898(3)
_cell_length_c                   22.984(9)
_cell_angle_alpha                90
_cell_angle_beta                 92.957(10)
_cell_angle_gamma                90
_cell_volume                     2270.1(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    9886
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      29.8925

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_F_000             816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.063
_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            21719
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.728
_diffrn_reflns_theta_max         29.940
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             6576
_reflns_number_gt                5425
_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)+(0.1123P)²+1.6983P] 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         6512
_refine_ls_number_parameters     264
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0708
_refine_ls_wR_factor_ref         0.2097
_refine_ls_wR_factor_gt          0.1990
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.038
_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
N1 N 0.59566(10) 0.65654(16) 0.34879(5) 0.0197(3) Uani 1 1 d . . . . .
C1 C 0.50975(14) 0.4142(2) 0.29730(7) 0.0269(3) Uani 1 1 d . . . . .
H1A H 0.4655 0.5031 0.2786 0.040 Uiso 1 1 calc R U . . .
H1B H 0.4636 0.3306 0.3150 0.040 Uiso 1 1 calc R U . . .
H1C H 0.5520 0.3585 0.2681 0.040 Uiso 1 1 calc R U . . .
N2 N 0.72941(11) 0.60500(16) 0.43763(6) 0.0216(3) Uani 1 1 d . . . . .
H2 H 0.688(2) 0.672(3) 0.4145(11) 0.040(6) Uiso 1 1 d . . . . .
C2 C 0.58435(11) 0.49217(18) 0.34410(6) 0.0170(3) Uani 1 1 d . . . . .
C3 C 0.64359(11) 0.37667(17) 0.38375(6) 0.0165(3) Uani 1 1 d . . . . .
C4 C 0.70914(11) 0.43573(17) 0.42979(6) 0.0169(3) Uani 1 1 d . . . . .
C6 C 0.7346(2) 0.1336(2) 0.46656(10) 0.0477(6) Uani 1 1 d . . . . .
H6A H 0.7905 0.0625 0.4863 0.057 Uiso 1 1 calc R U . . .
H6B H 0.6667 0.1129 0.4856 0.057 Uiso 1 1 calc R U . . .
C5 C 0.76505(13) 0.31847(19) 0.47389(7) 0.0241(3) Uani 1 1 d . . . . .
H5A H 0.8433 0.3295 0.4707 0.029 Uiso 1 1 calc R U . . .
H5B H 0.7480 0.3554 0.5135 0.029 Uiso 1 1 calc R U . . .
C7 C 0.7218(2) 0.0829(3) 0.40477(10) 0.0449(5) Uani 1 1 d . U . . .
H7A H 0.7048 -0.0394 0.4021 0.054 Uiso 1 1 calc R U . . .
H7B H 0.7895 0.1025 0.3855 0.054 Uiso 1 1 calc R U . . .
C8 C 0.63068(15) 0.18642(19) 0.37331(7) 0.0266(3) Uani 1 1 d . U . . .
H8A H 0.6302 0.1635 0.3310 0.032 Uiso 1 1 calc R U . . .
H8B H 0.5611 0.1491 0.3874 0.032 Uiso 1 1 calc R U . . .
C9 C 0.53749(12) 0.76983(18) 0.31078(6) 0.0189(3) Uani 1 1 d . . . . .
C10 C 0.58604(13) 0.8329(2) 0.26114(7) 0.0239(3) Uani 1 1 d . . . . .
C11 C 0.52940(15) 0.9467(2) 0.22462(7) 0.0288(4) Uani 1 1 d . . . . .
H11 H 0.5622 0.9896 0.1913 0.035 Uiso 1 1 calc R U . . .
C12 C 0.42603(15) 0.9991(2) 0.23576(7) 0.0285(4) Uani 1 1 d . . . . .
C13 C 0.38138(14) 0.9405(2) 0.28632(7) 0.0268(3) Uani 1 1 d . . . . .
H13 H 0.3120 0.9781 0.2951 0.032 Uiso 1 1 calc R U . . .
C14 C 0.43576(13) 0.8278(2) 0.32464(7) 0.0225(3) Uani 1 1 d . . . . .
C15 C 0.38687(15) 0.7699(3) 0.37989(8) 0.0343(4) Uani 1 1 d . . . . .
H15A H 0.3226 0.8369 0.3862 0.051 Uiso 1 1 calc R U . . .
H15B H 0.4386 0.7853 0.4129 0.051 Uiso 1 1 calc R U . . .
H15C H 0.3676 0.6500 0.3764 0.051 Uiso 1 1 calc R U . . .
C16 C 0.3638(2) 1.1147(3) 0.19383(9) 0.0440(5) Uani 1 1 d . . . . .
H16A H 0.3286 1.0470 0.1626 0.066 Uiso 1 1 calc R U . . .
H16B H 0.4127 1.1957 0.1770 0.066 Uiso 1 1 calc R U . . .
H16C H 0.3096 1.1762 0.2147 0.066 Uiso 1 1 calc R U . . .
C17 C 0.69675(16) 0.7752(3) 0.24774(9) 0.0389(4) Uani 1 1 d . . . . .
H17A H 0.7211 0.8387 0.2143 0.058 Uiso 1 1 calc R U . . .
H17B H 0.6954 0.6541 0.2386 0.058 Uiso 1 1 calc R U . . .
H17C H 0.7458 0.7955 0.2817 0.058 Uiso 1 1 calc R U . . .
C18 C 0.77848(11) 0.67720(17) 0.48959(6) 0.0180(3) Uani 1 1 d . . . . .
C19 C 0.71682(12) 0.70600(19) 0.53783(7) 0.0219(3) Uani 1 1 d . . . . .
C20 C 0.76509(14) 0.7788(2) 0.58798(7) 0.0256(3) Uani 1 1 d . . . . .
H20 H 0.7239 0.7952 0.6211 0.031 Uiso 1 1 calc R U . . .
C21 C 0.87229(13) 0.82801(19) 0.59062(7) 0.0243(3) Uani 1 1 d . . . . .
C22 C 0.93115(12) 0.8023(2) 0.54162(7) 0.0243(3) Uani 1 1 d . . . . .
H22 H 1.0038 0.8373 0.5426 0.029 Uiso 1 1 calc R U . . .
C23 C 0.88650(12) 0.72601(19) 0.49076(7) 0.0211(3) Uani 1 1 d . . . . .
C24 C 0.95267(15) 0.6982(3) 0.43852(8) 0.0340(4) Uani 1 1 d . . . . .
H24A H 0.9124 0.7363 0.4032 0.051 Uiso 1 1 calc R U . . .
H24B H 0.9692 0.5775 0.4350 0.051 Uiso 1 1 calc R U . . .
H24C H 1.0194 0.7628 0.4434 0.051 Uiso 1 1 calc R U . . .
C25 C 0.59949(14) 0.6609(3) 0.53498(9) 0.0356(4) Uani 1 1 d . . . . .
H25A H 0.5908 0.5417 0.5239 0.053 Uiso 1 1 calc R U . . .
H25B H 0.5613 0.7325 0.5060 0.053 Uiso 1 1 calc R U . . .
H25C H 0.5703 0.6792 0.5732 0.053 Uiso 1 1 calc R U . . .
C26 C 0.92136(18) 0.9099(2) 0.64529(8) 0.0366(4) Uani 1 1 d . . . . .
H26A H 0.8934 1.0251 0.6488 0.055 Uiso 1 1 calc R U . . .
H26B H 0.9993 0.9141 0.6430 0.055 Uiso 1 1 calc R U . . .
H26C H 0.9032 0.8433 0.6794 0.055 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
N1 C2 1.3097(19) . ?
N1 C9 1.4244(18) . ?
C1 C2 1.518(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
N2 C4 1.3709(19) . ?
N2 C18 1.4329(18) . ?
N2 H2 0.90(3) . ?
C2 C3 1.4640(19) . ?
C3 C4 1.3862(19) . ?
C3 C8 1.529(2) . ?
C4 C5 1.517(2) . ?
C6 C7 1.476(3) . ?
C6 C5 1.516(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C7 C8 1.551(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C14 1.406(2) . ?
C9 C10 1.411(2) . ?
C10 C11 1.398(2) . ?
C10 C17 1.506(3) . ?
C11 C12 1.395(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.394(3) . ?
C12 C16 1.514(2) . ?
C13 C14 1.404(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.509(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.402(2) . ?
C18 C23 1.406(2) . ?
C19 C20 1.397(2) . ?
C19 C25 1.510(2) . ?
C20 C21 1.396(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.392(2) . ?
C21 C26 1.515(2) . ?
C22 C23 1.405(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.510(2) . ?
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 . ?

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 N1 C9 121.50(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 . . ?
C4 N2 C18 124.48(12) . . ?
C4 N2 H2 113.2(16) . . ?
C18 N2 H2 118.3(16) . . ?
N1 C2 C3 121.14(12) . . ?
N1 C2 C1 121.36(13) . . ?
C3 C2 C1 117.51(12) . . ?
C4 C3 C2 121.79(12) . . ?
C4 C3 C8 120.28(12) . . ?
C2 C3 C8 117.94(12) . . ?
N2 C4 C3 121.79(12) . . ?
N2 C4 C5 115.56(12) . . ?
C3 C4 C5 122.64(13) . . ?
C7 C6 C5 112.47(18) . . ?
C7 C6 H6A 109.1 . . ?
C5 C6 H6A 109.1 . . ?
C7 C6 H6B 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
C6 C5 C4 114.13(13) . . ?
C6 C5 H5A 108.7 . . ?
C4 C5 H5A 108.7 . . ?
C6 C5 H5B 108.7 . . ?
C4 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
C6 C7 C8 110.27(18) . . ?
C6 C7 H7A 109.6 . . ?
C8 C7 H7A 109.6 . . ?
C6 C7 H7B 109.6 . . ?
C8 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
C3 C8 C7 112.04(14) . . ?
C3 C8 H8A 109.2 . . ?
C7 C8 H8A 109.2 . . ?
C3 C8 H8B 109.2 . . ?
C7 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C14 C9 C10 120.12(14) . . ?
C14 C9 N1 120.42(13) . . ?
C10 C9 N1 119.31(14) . . ?
C11 C10 C9 119.08(15) . . ?
C11 C10 C17 121.02(15) . . ?
C9 C10 C17 119.90(14) . . ?
C12 C11 C10 121.81(15) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C13 C12 C11 118.07(14) . . ?
C13 C12 C16 121.00(18) . . ?
C11 C12 C16 120.93(17) . . ?
C12 C13 C14 122.07(16) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 H13 119.0 . . ?
C13 C14 C9 118.71(14) . . ?
C13 C14 C15 121.03(15) . . ?
C9 C14 C15 120.26(14) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C10 C17 H17A 109.5 . . ?
C10 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C10 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 120.61(13) . . ?
C19 C18 N2 119.58(13) . . ?
C23 C18 N2 119.73(13) . . ?
C20 C19 C18 119.11(14) . . ?
C20 C19 C25 120.76(15) . . ?
C18 C19 C25 120.12(14) . . ?
C21 C20 C19 121.64(15) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C22 C21 C20 118.18(14) . . ?
C22 C21 C26 121.62(16) . . ?
C20 C21 C26 120.19(16) . . ?
C21 C22 C23 122.07(14) . . ?
C21 C22 H22 119.0 . . ?
C23 C22 H22 119.0 . . ?
C22 C23 C18 118.34(14) . . ?
C22 C23 C24 120.85(15) . . ?
C18 C23 C24 120.81(14) . . ?
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 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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
C9 N1 C2 C3 -179.34(13) . . . . ?
C9 N1 C2 C1 0.9(2) . . . . ?
N1 C2 C3 C4 3.8(2) . . . . ?
C1 C2 C3 C4 -176.45(14) . . . . ?
N1 C2 C3 C8 -176.68(14) . . . . ?
C1 C2 C3 C8 3.1(2) . . . . ?
C18 N2 C4 C3 167.29(14) . . . . ?
C18 N2 C4 C5 -14.0(2) . . . . ?
C2 C3 C4 N2 -5.9(2) . . . . ?
C8 C3 C4 N2 174.60(14) . . . . ?
C2 C3 C4 C5 175.57(13) . . . . ?
C8 C3 C4 C5 -4.0(2) . . . . ?
C7 C6 C5 C4 38.8(3) . . . . ?
N2 C4 C5 C6 175.76(17) . . . . ?
C3 C4 C5 C6 -5.6(2) . . . . ?
C5 C6 C7 C8 -61.5(3) . . . . ?
C4 C3 C8 C7 -18.3(2) . . . . ?
C2 C3 C8 C7 162.13(15) . . . . ?
C6 C7 C8 C3 50.5(2) . . . . ?
C2 N1 C9 C14 88.56(18) . . . . ?
C2 N1 C9 C10 -95.92(18) . . . . ?
C14 C9 C10 C11 -3.2(2) . . . . ?
N1 C9 C10 C11 -178.71(14) . . . . ?
C14 C9 C10 C17 177.70(16) . . . . ?
N1 C9 C10 C17 2.2(2) . . . . ?
C9 C10 C11 C12 -0.3(2) . . . . ?
C17 C10 C11 C12 178.81(17) . . . . ?
C10 C11 C12 C13 2.9(3) . . . . ?
C10 C11 C12 C16 -176.50(17) . . . . ?
C11 C12 C13 C14 -2.0(2) . . . . ?
C16 C12 C13 C14 177.34(16) . . . . ?
C12 C13 C14 C9 -1.4(2) . . . . ?
C12 C13 C14 C15 178.37(16) . . . . ?
C10 C9 C14 C13 4.0(2) . . . . ?
N1 C9 C14 C13 179.46(14) . . . . ?
C10 C9 C14 C15 -175.75(15) . . . . ?
N1 C9 C14 C15 -0.3(2) . . . . ?
C4 N2 C18 C19 -80.11(19) . . . . ?
C4 N2 C18 C23 102.97(18) . . . . ?
C23 C18 C19 C20 -2.2(2) . . . . ?
N2 C18 C19 C20 -179.05(13) . . . . ?
C23 C18 C19 C25 176.98(15) . . . . ?
N2 C18 C19 C25 0.1(2) . . . . ?
C18 C19 C20 C21 1.9(2) . . . . ?
C25 C19 C20 C21 -177.25(16) . . . . ?
C19 C20 C21 C22 -0.2(2) . . . . ?
C19 C20 C21 C26 178.74(15) . . . . ?
C20 C21 C22 C23 -1.3(2) . . . . ?
C26 C21 C22 C23 179.80(15) . . . . ?
C21 C22 C23 C18 1.0(2) . . . . ?
C21 C22 C23 C24 -179.39(16) . . . . ?
C19 C18 C23 C22 0.8(2) . . . . ?
N2 C18 C23 C22 177.63(13) . . . . ?
C19 C18 C23 C24 -178.85(15) . . . . ?
N2 C18 C23 C24 -2.0(2) . . . . ?

_refine_diff_density_max         2.074
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.064



####################################################################### 
# 
# 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_x
_database_code_depnum_ccdc_archive 'CCDC 1845331'
loop_
_audit_author_name
_audit_author_address
'Mengtao MA'
;Nanjing Forestry University
China
;
_audit_update_record             
;
2018-05-25 deposited with the CCDC.	2020-09-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C75 H100 I2 Mg2 N4 O'
_chemical_formula_sum            'C75 H100 I2 Mg2 N4 O'
_chemical_formula_weight         1376.01

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   14.173(4)
_cell_length_b                   15.372(4)
_cell_length_c                   19.224(5)
_cell_angle_alpha                104.191(5)
_cell_angle_beta                 104.112(5)
_cell_angle_gamma                103.012(5)
_cell_volume                     3752.7(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    9842
_cell_measurement_theta_min      2.3365
_cell_measurement_theta_max      31.597

_exptl_crystal_description       block
_exptl_crystal_colour            pale-yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1432
_exptl_absorpt_coefficient_mu    0.897
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.8410
_exptl_absorpt_correction_T_max  0.9157
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON'
_diffrn_measurement_method       'PHI AND OMEGA SCANS'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            39252
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.15
_diffrn_reflns_theta_max         31.60
_reflns_number_total             24662
_reflns_number_gt                17403
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0800P)²+12.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         24662
_refine_ls_number_parameters     680
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1073
_refine_ls_R_factor_gt           0.0755
_refine_ls_wR_factor_ref         0.2086
_refine_ls_wR_factor_gt          0.1790
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 1.51620(3) 0.526016(18) 1.111796(14) 0.04016(9) Uani 1 1 d . . .
Mg1 Mg 1.49888(10) 0.37392(9) 0.99093(7) 0.0282(2) Uani 1 1 d . . .
N1 N 1.3782(3) 0.2593(2) 0.96638(19) 0.0340(7) Uani 1 1 d . . .
C1 C 1.3798(4) 0.1725(3) 0.9338(3) 0.0451(11) Uani 1 1 d . . .
Mg2 Mg 0.86741(9) 0.42189(9) 0.48502(7) 0.0254(2) Uani 1 1 d . . .
N2 N 1.6010(3) 0.3009(2) 0.99296(19) 0.0344(7) Uani 1 1 d . . .
C2 C 1.4696(5) 0.1509(3) 0.9194(3) 0.0549(14) Uani 1 1 d . . .
I2 I 0.964058(19) 0.48192(2) 0.387619(13) 0.03604(8) Uani 1 1 d . . .
N3 N 0.7354(2) 0.4524(2) 0.48501(18) 0.0282(6) Uani 1 1 d . . .
C3 C 1.5704(4) 0.2072(3) 0.9556(3) 0.0439(10) Uani 1 1 d . . .
N4 N 0.8048(2) 0.2831(2) 0.46392(18) 0.0271(6) Uani 1 1 d . . .
C4 C 1.6545(5) 0.1602(4) 0.9523(4) 0.0665(17) Uani 1 1 d . . .
H4A H 1.7245 0.1958 0.9756 0.080 Uiso 1 1 calc R . .
C5 C 1.6252(4) 0.0613(4) 0.9132(3) 0.050 Uani 1 1 d . . .
H5A H 1.6694 0.0248 0.9240 0.060 Uiso 1 1 calc R . .
C6 C 1.5276(5) 0.0203(5) 0.8579(4) 0.066 Uani 1 1 d . . .
H6A H 1.5181 -0.0296 0.8138 0.079 Uiso 1 1 calc R . .
C7 C 1.4482(6) 0.0509(5) 0.8667(5) 0.087(3) Uani 1 1 d . . .
H7A H 1.3801 0.0113 0.8408 0.105 Uiso 1 1 calc R . .
C8 C 1.2838(5) 0.0898(4) 0.9092(4) 0.074(2) Uani 1 1 d . . .
H8A H 1.2292 0.1121 0.9229 0.110 Uiso 1 1 calc R . .
H8B H 1.2976 0.0438 0.9345 0.110 Uiso 1 1 calc R . .
H8C H 1.2626 0.0601 0.8543 0.110 Uiso 1 1 calc R . .
C9 C 1.7085(3) 0.3475(3) 1.0341(2) 0.0379(8) Uani 1 1 d . . .
C10 C 1.7758(4) 0.3850(4) 0.9981(3) 0.0486(11) Uani 1 1 d . . .
C11 C 1.8782(5) 0.4293(5) 1.0402(4) 0.0648(16) Uani 1 1 d . . .
H11A H 1.9241 0.4561 1.0170 0.078 Uiso 1 1 calc R . .
C12 C 1.9140(4) 0.4348(6) 1.1149(4) 0.0687(18) Uani 1 1 d . . .
H12A H 1.9843 0.4643 1.1426 0.082 Uiso 1 1 calc R . .
C13 C 1.8466(4) 0.3968(5) 1.1501(3) 0.0618(15) Uani 1 1 d . . .
H13A H 1.8719 0.4009 1.2017 0.074 Uiso 1 1 calc R . .
C14 C 1.7443(4) 0.3537(4) 1.1109(3) 0.0451(10) Uani 1 1 d . . .
C15 C 1.7396(5) 0.3776(5) 0.9144(3) 0.0623(15) Uani 1 1 d . . .
H15A H 1.6644 0.3450 0.8929 0.075 Uiso 1 1 calc R . .
C16 C 1.7950(8) 0.3217(6) 0.8698(4) 0.095(3) Uani 1 1 d . . .
H16A H 1.7819 0.2585 0.8747 0.143 Uiso 1 1 calc R . .
H16B H 1.8686 0.3542 0.8899 0.143 Uiso 1 1 calc R . .
H16C H 1.7700 0.3168 0.8163 0.143 Uiso 1 1 calc R . .
C17 C 1.7623(6) 0.4772(6) 0.9054(4) 0.0741(19) Uani 1 1 d . . .
H17A H 1.7249 0.5132 0.9314 0.111 Uiso 1 1 calc R . .
H17B H 1.7405 0.4714 0.8516 0.111 Uiso 1 1 calc R . .
H17C H 1.8357 0.5099 0.9276 0.111 Uiso 1 1 calc R . .
C18 C 1.6759(5) 0.3118(5) 1.1519(3) 0.0591(14) Uani 1 1 d . . .
H18A H 1.6041 0.2852 1.1169 0.071 Uiso 1 1 calc R . .
C19 C 1.7120(5) 0.2278(4) 1.1769(4) 0.061 Uani 1 1 d . . .
H19A H 1.6670 0.2007 1.2026 0.091 Uiso 1 1 calc R . .
H19B H 1.7823 0.2532 1.2113 0.091 Uiso 1 1 calc R . .
H19C H 1.7084 0.1788 1.1319 0.091 Uiso 1 1 calc R . .
C20 C 1.6789(5) 0.3827(5) 1.2222(3) 0.0628(15) Uani 1 1 d . . .
H20A H 1.6555 0.4336 1.2089 0.094 Uiso 1 1 calc R . .
H20B H 1.7490 0.4086 1.2570 0.094 Uiso 1 1 calc R . .
H20C H 1.6341 0.3521 1.2465 0.094 Uiso 1 1 calc R . .
C21 C 1.2863(4) 0.2685(3) 0.9834(3) 0.0394(9) Uani 1 1 d . . .
C22 C 1.2790(4) 0.2728(4) 1.0563(3) 0.0471(11) Uani 1 1 d . . .
C23 C 1.1881(5) 0.2773(5) 1.0704(4) 0.0642(16) Uani 1 1 d . . .
H23A H 1.1819 0.2786 1.1188 0.077 Uiso 1 1 calc R . .
C24 C 1.1067(4) 0.2798(5) 1.0148(4) 0.0691(17) Uani 1 1 d . . .
H24A H 1.0439 0.2794 1.0242 0.083 Uiso 1 1 calc R . .
C25 C 1.1166(4) 0.2829(4) 0.9455(4) 0.0619(15) Uani 1 1 d . . .
H25A H 1.0618 0.2889 0.9090 0.074 Uiso 1 1 calc R . .
C26 C 1.2049(4) 0.2773(4) 0.9285(3) 0.0473(11) Uani 1 1 d . . .
C27 C 1.3689(5) 0.2698(5) 1.1172(3) 0.0576(14) Uani 1 1 d . . .
H27A H 1.4320 0.2915 1.1038 0.069 Uiso 1 1 calc R . .
C28 C 1.3833(6) 0.3346(5) 1.1950(3) 0.0671(17) Uani 1 1 d . . .
H28A H 1.3922 0.3991 1.1934 0.101 Uiso 1 1 calc R . .
H28B H 1.4440 0.3327 1.2315 0.101 Uiso 1 1 calc R . .
H28C H 1.3232 0.3139 1.2103 0.101 Uiso 1 1 calc R . .
C29 C 1.3574(9) 0.1688(6) 1.1189(5) 0.105(3) Uani 1 1 d . . .
H29A H 1.4158 0.1684 1.1585 0.158 Uiso 1 1 calc R . .
H29B H 1.3550 0.1289 1.0698 0.158 Uiso 1 1 calc R . .
H29C H 1.2942 0.1444 1.1295 0.158 Uiso 1 1 calc R . .
C30 C 1.2114(4) 0.2816(4) 0.8512(3) 0.0538(13) Uani 1 1 d . . .
H30A H 1.2817 0.2821 0.8499 0.065 Uiso 1 1 calc R . .
C31 C 1.1332(5) 0.1943(5) 0.7861(4) 0.0732(19) Uani 1 1 d . . .
H31A H 1.1398 0.1988 0.7374 0.110 Uiso 1 1 calc R . .
H31B H 1.0638 0.1924 0.7867 0.110 Uiso 1 1 calc R . .
H31C H 1.1467 0.1367 0.7932 0.110 Uiso 1 1 calc R . .
C32 C 1.1935(5) 0.3710(5) 0.8386(4) 0.0639(15) Uani 1 1 d . . .
H32A H 1.2430 0.4258 0.8796 0.096 Uiso 1 1 calc R . .
H32B H 1.1241 0.3707 0.8380 0.096 Uiso 1 1 calc R . .
H32C H 1.2020 0.3742 0.7901 0.096 Uiso 1 1 calc R . .
C33 C 0.6453(3) 0.3862(3) 0.4463(3) 0.0357(8) Uani 1 1 d . . .
C34 C 0.6318(3) 0.2899(3) 0.4111(3) 0.0397(9) Uani 1 1 d . . .
C35 C 0.7044(3) 0.2408(3) 0.4261(2) 0.0330(8) Uani 1 1 d . . .
C36 C 0.6656(4) 0.1336(3) 0.4001(3) 0.0484(12) Uani 1 1 d . . .
H36A H 0.7132 0.0987 0.4025 0.058 Uiso 1 1 calc R . .
C37 C 0.5557(5) 0.0835(5) 0.3715(4) 0.062 Uani 1 1 d . . .
H37A H 0.5299 0.0208 0.3712 0.075 Uiso 1 1 calc R . .
C38 C 0.4888(5) 0.1343(5) 0.3438(4) 0.066 Uani 1 1 d . . .
H38A H 0.4204 0.1007 0.3130 0.079 Uiso 1 1 calc R . .
C39 C 0.5223(5) 0.2297(5) 0.3613(4) 0.064 Uani 1 1 d . . .
H39A H 0.4761 0.2606 0.3418 0.076 Uiso 1 1 calc R . .
C40 C 0.5471(3) 0.4145(4) 0.4405(4) 0.0535(13) Uani 1 1 d . . .
H40A H 0.5647 0.4820 0.4666 0.080 Uiso 1 1 calc R . .
H40B H 0.5052 0.3790 0.4640 0.080 Uiso 1 1 calc R . .
H40C H 0.5088 0.4003 0.3871 0.080 Uiso 1 1 calc R . .
C41 C 0.7378(3) 0.5470(3) 0.5232(2) 0.0302(7) Uani 1 1 d . . .
C42 C 0.7492(3) 0.5724(3) 0.6015(2) 0.0364(8) Uani 1 1 d . . .
C43 C 0.7451(4) 0.6615(4) 0.6371(3) 0.0457(10) Uani 1 1 d . . .
H43A H 0.7505 0.6791 0.6892 0.055 Uiso 1 1 calc R . .
C44 C 0.7331(4) 0.7254(3) 0.5974(3) 0.0455(10) Uani 1 1 d . . .
H44A H 0.7296 0.7856 0.6222 0.055 Uiso 1 1 calc R . .
C45 C 0.7266(4) 0.7005(3) 0.5224(3) 0.0445(10) Uani 1 1 d . . .
H45A H 0.7194 0.7446 0.4960 0.053 Uiso 1 1 calc R . .
C46 C 0.7301(3) 0.6117(3) 0.4834(2) 0.0343(8) Uani 1 1 d . . .
C47 C 0.7610(4) 0.5042(4) 0.6463(3) 0.0439(10) Uani 1 1 d . . .
H47A H 0.7898 0.4577 0.6193 0.053 Uiso 1 1 calc R . .
C48 C 0.6577(5) 0.4486(5) 0.6477(4) 0.0727(18) Uani 1 1 d . . .
H48A H 0.6114 0.4176 0.5958 0.109 Uiso 1 1 calc R . .
H48B H 0.6284 0.4917 0.6759 0.109 Uiso 1 1 calc R . .
H48C H 0.6670 0.4010 0.6723 0.109 Uiso 1 1 calc R . .
C49 C 0.8363(4) 0.5526(5) 0.7270(3) 0.0550(13) Uani 1 1 d . . .
H49A H 0.9022 0.5867 0.7246 0.083 Uiso 1 1 calc R . .
H49B H 0.8454 0.5050 0.7517 0.083 Uiso 1 1 calc R . .
H49C H 0.8092 0.5971 0.7560 0.083 Uiso 1 1 calc R . .
C50 C 0.7240(3) 0.5905(3) 0.4012(2) 0.0373(8) Uani 1 1 d . . .
H50A H 0.7318 0.5264 0.3839 0.045 Uiso 1 1 calc R . .
C51 C 0.8117(5) 0.6605(4) 0.3912(3) 0.0551(13) Uani 1 1 d . . .
H51A H 0.8771 0.6596 0.4225 0.083 Uiso 1 1 calc R . .
H51B H 0.8052 0.7240 0.4066 0.083 Uiso 1 1 calc R . .
H51C H 0.8088 0.6426 0.3379 0.083 Uiso 1 1 calc R . .
C52 C 0.6174(6) 0.5884(6) 0.3494(3) 0.073(2) Uani 1 1 d . . .
H52A H 0.5624 0.5427 0.3560 0.109 Uiso 1 1 calc R . .
H52B H 0.6151 0.5700 0.2963 0.109 Uiso 1 1 calc R . .
H52C H 0.6086 0.6510 0.3638 0.109 Uiso 1 1 calc R . .
C53 C 0.8678(3) 0.2266(3) 0.4862(2) 0.0313(7) Uani 1 1 d . . .
C54 C 0.9119(3) 0.1796(3) 0.4358(3) 0.0359(8) Uani 1 1 d . . .
C55 C 0.9744(4) 0.1268(3) 0.4614(3) 0.0480(11) Uani 1 1 d . . .
H55A H 1.0044 0.0950 0.4280 0.058 Uiso 1 1 calc R . .
C56 C 0.9929(4) 0.1201(3) 0.5325(3) 0.0509(12) Uani 1 1 d . . .
H56A H 1.0355 0.0843 0.5483 0.061 Uiso 1 1 calc R . .
C57 C 0.9498(4) 0.1653(3) 0.5817(3) 0.0452(10) Uani 1 1 d . . .
H57A H 0.9619 0.1597 0.6310 0.054 Uiso 1 1 calc R . .
C58 C 0.8876(3) 0.2200(3) 0.5591(2) 0.0367(8) Uani 1 1 d . . .
C59 C 0.8979(4) 0.1866(3) 0.3565(3) 0.0427(10) Uani 1 1 d . . .
H59A H 0.8527 0.2270 0.3483 0.051 Uiso 1 1 calc R . .
C60 C 0.9995(4) 0.2330(4) 0.3477(4) 0.0581(14) Uani 1 1 d . . .
H60A H 1.0318 0.2949 0.3864 0.087 Uiso 1 1 calc R . .
H60B H 0.9876 0.2404 0.2974 0.087 Uiso 1 1 calc R . .
H60C H 1.0443 0.1934 0.3537 0.087 Uiso 1 1 calc R . .
C61 C 0.8453(5) 0.0882(4) 0.2942(3) 0.0593(14) Uani 1 1 d . . .
H61A H 0.8374 0.0957 0.2441 0.089 Uiso 1 1 calc R . .
H61B H 0.7780 0.0604 0.2978 0.089 Uiso 1 1 calc R . .
H61C H 0.8876 0.0467 0.3016 0.089 Uiso 1 1 calc R . .
C62 C 0.8411(4) 0.2711(4) 0.6155(3) 0.0508(12) Uani 1 1 d . . .
H62A H 0.8245 0.3242 0.5990 0.061 Uiso 1 1 calc R . .
C63 C 0.9160(5) 0.3130(4) 0.6964(3) 0.0561(13) Uani 1 1 d . . .
H63A H 0.8834 0.3445 0.7301 0.084 Uiso 1 1 calc R . .
H63B H 0.9772 0.3588 0.6972 0.084 Uiso 1 1 calc R . .
H63C H 0.9352 0.2626 0.7135 0.084 Uiso 1 1 calc R . .
C64 C 0.7424(5) 0.2058(8) 0.6146(4) 0.109(4) Uani 1 1 d . . .
H64A H 0.7149 0.2398 0.6510 0.164 Uiso 1 1 calc R . .
H64B H 0.7560 0.1515 0.6284 0.164 Uiso 1 1 calc R . .
H64C H 0.6927 0.1840 0.5638 0.164 Uiso 1 1 calc R . .
C65 C 0.6367(11) -0.0956(10) 0.4703(8) 0.148 Uani 1 1 d D . .
H65A H 0.6285 -0.0779 0.5189 0.178 Uiso 1 1 calc R . .
C66 C 0.7229(13) -0.0652(11) 0.4587(9) 0.156 Uani 1 1 d . . .
H66A H 0.7825 -0.0244 0.4985 0.187 Uiso 1 1 calc R . .
C67 C 0.7223(8) -0.0960(8) 0.3850(7) 0.120 Uani 1 1 d D . .
H67A H 0.7884 -0.0731 0.3814 0.144 Uiso 1 1 calc R . .
C68 C 0.6560(10) -0.1486(9) 0.3170(8) 0.135 Uani 1 1 d D . .
H68A H 0.6674 -0.1621 0.2694 0.162 Uiso 1 1 calc R . .
C69 C 0.5608(9) -0.1804(10) 0.3344(8) 0.153 Uani 1 1 d D . .
C70 C 0.5504(10) -0.1610(8) 0.4007(7) 0.126 Uani 1 1 d D . .
H70A H 0.4866 -0.1887 0.4061 0.151 Uiso 1 1 calc R . .
C71 C 0.4872(12) -0.2351(9) 0.2589(7) 0.43(3) Uani 1 1 d D . .
H71A H 0.4209 -0.2630 0.2639 0.646 Uiso 1 1 calc R . .
H71B H 0.5120 -0.2852 0.2346 0.646 Uiso 1 1 calc R . .
H71C H 0.4800 -0.1935 0.2280 0.646 Uiso 1 1 calc R . .
C72 C 0.8994(13) 0.1239(14) 0.0573(12) 0.230(11) Uani 1 1 d D . .
H72A H 0.9219 0.1929 0.0742 0.345 Uiso 1 1 calc RD . .
H72B H 0.8341 0.1012 0.0657 0.345 Uiso 1 1 calc RD . .
H72C H 0.8911 0.1001 0.0033 0.345 Uiso 1 1 calc R . .
C73 C 0.9782(14) 0.0894(15) 0.1015(11) 0.254(13) Uani 1 1 d D . .
H73A H 0.9646 0.1238 0.1449 0.305 Uiso 1 1 d RD . .
H73B H 1.0351 0.1343 0.0984 0.305 Uiso 1 1 d R . .
O O 1.0380(12) 0.0613(10) 0.1511(9) 0.202 Uani 1 1 d . . .
C74 C 1.1009(14) -0.0010(14) 0.1773(10) 0.201(10) Uani 1 1 d . . .
H74A H 1.0450 -0.0609 0.1603 0.242 Uiso 1 1 calc R . .
H74B H 1.1349 -0.0087 0.1379 0.242 Uiso 1 1 calc R . .
C75 C 1.1757(16) -0.0212(17) 0.2369(14) 0.293(16) Uani 1 1 d . . .
H75A H 1.1491 -0.0863 0.2359 0.439 Uiso 1 1 calc R . .
H75B H 1.1855 0.0220 0.2868 0.439 Uiso 1 1 calc R . .
H75C H 1.2412 -0.0125 0.2269 0.439 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Mg1 2.7794(14) . ?
I1 Mg1 2.7826(14) 2_867 ?
Mg1 N2 2.020(4) . ?
Mg1 N1 2.023(4) . ?
Mg1 I1 2.7826(14) 2_867 ?
N1 C1 1.336(5) . ?
N1 C21 1.446(6) . ?
C1 C2 1.456(8) . ?
C1 C8 1.518(8) . ?
Mg2 N4 2.013(3) . ?
Mg2 N3 2.028(3) . ?
Mg2 I2 2.7693(13) 2_766 ?
Mg2 I2 2.7861(14) . ?
N2 C3 1.355(6) . ?
N2 C9 1.450(6) . ?
C2 C3 1.391(8) . ?
C2 C7 1.537(7) . ?
I2 Mg2 2.7693(14) 2_766 ?
N3 C33 1.342(5) . ?
N3 C41 1.449(5) . ?
C3 C4 1.534(7) . ?
N4 C35 1.351(5) . ?
N4 C53 1.442(5) . ?
C4 C5 1.432(8) . ?
C4 H4A 0.9500 . ?
C5 C6 1.416(9) . ?
C5 H5A 0.9500 . ?
C6 C7 1.345(10) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C14 1.410(6) . ?
C9 C10 1.411(7) . ?
C10 C11 1.392(8) . ?
C10 C15 1.533(8) . ?
C11 C12 1.375(9) . ?
C11 H11A 0.9500 . ?
C12 C13 1.404(9) . ?
C12 H12A 0.9500 . ?
C13 C14 1.378(7) . ?
C13 H13A 0.9500 . ?
C14 C18 1.521(8) . ?
C15 C16 1.537(10) . ?
C15 C17 1.553(10) . ?
C15 H15A 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 C20 1.498(8) . ?
C18 C19 1.626(9) . ?
C18 H18A 1.0000 . ?
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 C26 1.418(7) . ?
C21 C22 1.418(7) . ?
C22 C23 1.392(8) . ?
C22 C27 1.524(8) . ?
C23 C24 1.384(10) . ?
C23 H23A 0.9500 . ?
C24 C25 1.384(10) . ?
C24 H24A 0.9500 . ?
C25 C26 1.383(8) . ?
C25 H25A 0.9500 . ?
C26 C30 1.528(8) . ?
C27 C28 1.516(8) . ?
C27 C29 1.533(10) . ?
C27 H27A 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C32 1.518(8) . ?
C30 C31 1.558(8) . ?
C30 H30A 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.416(6) . ?
C33 C40 1.535(6) . ?
C34 C35 1.423(5) . ?
C34 C39 1.541(8) . ?
C35 C36 1.523(6) . ?
C36 C37 1.468(8) . ?
C36 H36A 0.9500 . ?
C37 C38 1.443(9) . ?
C37 H37A 0.9500 . ?
C38 C39 1.363(9) . ?
C38 H38A 0.9500 . ?
C39 H39A 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C46 1.402(6) . ?
C41 C42 1.418(6) . ?
C42 C43 1.395(6) . ?
C42 C47 1.522(7) . ?
C43 C44 1.398(7) . ?
C43 H43A 0.9500 . ?
C44 C45 1.373(7) . ?
C44 H44A 0.9500 . ?
C45 C46 1.405(6) . ?
C45 H45A 0.9500 . ?
C46 C50 1.510(6) . ?
C47 C48 1.530(8) . ?
C47 C49 1.538(7) . ?
C47 H47A 1.0000 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.535(7) . ?
C50 C52 1.583(7) . ?
C50 H50A 1.0000 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C58 1.394(6) . ?
C53 C54 1.417(6) . ?
C54 C55 1.412(6) . ?
C54 C59 1.522(7) . ?
C55 C56 1.363(8) . ?
C55 H55A 0.9500 . ?
C56 C57 1.378(8) . ?
C56 H56A 0.9500 . ?
C57 C58 1.414(6) . ?
C57 H57A 0.9500 . ?
C58 C62 1.546(6) . ?
C59 C60 1.525(7) . ?
C59 C61 1.564(7) . ?
C59 H59A 1.0000 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C64 1.520(10) . ?
C62 C63 1.535(7) . ?
C62 H62A 1.0000 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.299(18) . ?
C65 C70 1.512(9) . ?
C65 H65A 0.9500 . ?
C66 C67 1.377(17) . ?
C66 H66A 0.9500 . ?
C67 C68 1.336(15) . ?
C67 H67A 0.9500 . ?
C68 C69 1.475(17) . ?
C68 H68A 0.9500 . ?
C69 C70 1.288(17) . ?
C69 C71 1.473(9) . ?
C70 H70A 0.9500 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C73 1.509(8) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 O 1.34(2) . ?
C73 H73A 0.9599 . ?
C73 H73B 0.9600 . ?
O C74 1.54(2) . ?
C74 C75 1.50(3) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 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
Mg1 I1 Mg1 86.13(4) . 2_867 ?
N2 Mg1 N1 94.24(16) . . ?
N2 Mg1 I1 123.32(11) . . ?
N1 Mg1 I1 114.90(12) . . ?
N2 Mg1 I1 116.73(12) . 2_867 ?
N1 Mg1 I1 115.55(11) . 2_867 ?
I1 Mg1 I1 93.87(4) . 2_867 ?
C1 N1 C21 117.3(4) . . ?
C1 N1 Mg1 121.7(3) . . ?
C21 N1 Mg1 121.0(3) . . ?
N1 C1 C2 123.8(5) . . ?
N1 C1 C8 119.7(5) . . ?
C2 C1 C8 116.5(5) . . ?
N4 Mg2 N3 94.00(14) . . ?
N4 Mg2 I2 118.16(10) . 2_766 ?
N3 Mg2 I2 117.22(10) . 2_766 ?
N4 Mg2 I2 119.24(10) . . ?
N3 Mg2 I2 116.52(11) . . ?
I2 Mg2 I2 93.74(4) 2_766 . ?
C3 N2 C9 118.6(4) . . ?
C3 N2 Mg1 120.6(3) . . ?
C9 N2 Mg1 120.8(3) . . ?
C3 C2 C1 126.0(4) . . ?
C3 C2 C7 118.9(5) . . ?
C1 C2 C7 114.5(5) . . ?
Mg2 I2 Mg2 86.26(4) 2_766 . ?
C33 N3 C41 119.6(3) . . ?
C33 N3 Mg2 120.1(3) . . ?
C41 N3 Mg2 120.2(2) . . ?
N2 C3 C2 125.5(4) . . ?
N2 C3 C4 116.8(5) . . ?
C2 C3 C4 117.7(4) . . ?
C35 N4 C53 119.0(3) . . ?
C35 N4 Mg2 120.7(2) . . ?
C53 N4 Mg2 120.2(2) . . ?
C5 C4 C3 118.5(6) . . ?
C5 C4 H4A 120.8 . . ?
C3 C4 H4A 120.8 . . ?
C6 C5 C4 117.2(5) . . ?
C6 C5 H5A 121.4 . . ?
C4 C5 H5A 121.4 . . ?
C7 C6 C5 121.0(7) . . ?
C7 C6 H6A 119.5 . . ?
C5 C6 H6A 119.5 . . ?
C6 C7 C2 118.8(7) . . ?
C6 C7 H7A 120.6 . . ?
C2 C7 H7A 120.6 . . ?
C1 C8 H8A 109.5 . . ?
C1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C14 C9 C10 120.8(5) . . ?
C14 C9 N2 118.3(4) . . ?
C10 C9 N2 120.9(4) . . ?
C11 C10 C9 118.7(5) . . ?
C11 C10 C15 119.4(5) . . ?
C9 C10 C15 122.0(5) . . ?
C12 C11 C10 120.9(6) . . ?
C12 C11 H11A 119.5 . . ?
C10 C11 H11A 119.5 . . ?
C11 C12 C13 120.1(6) . . ?
C11 C12 H12A 120.0 . . ?
C13 C12 H12A 120.0 . . ?
C14 C13 C12 120.9(5) . . ?
C14 C13 H13A 119.6 . . ?
C12 C13 H13A 119.6 . . ?
C13 C14 C9 118.7(5) . . ?
C13 C14 C18 118.2(5) . . ?
C9 C14 C18 123.0(4) . . ?
C10 C15 C16 110.8(6) . . ?
C10 C15 C17 110.3(5) . . ?
C16 C15 C17 108.0(5) . . ?
C10 C15 H15A 109.2 . . ?
C16 C15 H15A 109.2 . . ?
C17 C15 H15A 109.2 . . ?
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 . . ?
C20 C18 C14 112.7(5) . . ?
C20 C18 C19 107.3(4) . . ?
C14 C18 C19 110.0(5) . . ?
C20 C18 H18A 108.9 . . ?
C14 C18 H18A 108.9 . . ?
C19 C18 H18A 108.9 . . ?
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 . . ?
C26 C21 C22 119.5(5) . . ?
C26 C21 N1 120.4(4) . . ?
C22 C21 N1 120.0(4) . . ?
C23 C22 C21 119.1(5) . . ?
C23 C22 C27 121.0(5) . . ?
C21 C22 C27 119.9(5) . . ?
C24 C23 C22 120.7(6) . . ?
C24 C23 H23A 119.6 . . ?
C22 C23 H23A 119.6 . . ?
C25 C24 C23 120.2(6) . . ?
C25 C24 H24A 119.9 . . ?
C23 C24 H24A 119.9 . . ?
C26 C25 C24 121.1(6) . . ?
C26 C25 H25A 119.4 . . ?
C24 C25 H25A 119.4 . . ?
C25 C26 C21 119.1(5) . . ?
C25 C26 C30 118.7(5) . . ?
C21 C26 C30 122.2(5) . . ?
C28 C27 C22 112.6(5) . . ?
C28 C27 C29 110.3(5) . . ?
C22 C27 C29 110.8(6) . . ?
C28 C27 H27A 107.6 . . ?
C22 C27 H27A 107.6 . . ?
C29 C27 H27A 107.6 . . ?
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 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C30 C26 110.7(5) . . ?
C32 C30 C31 109.6(5) . . ?
C26 C30 C31 111.5(5) . . ?
C32 C30 H30A 108.3 . . ?
C26 C30 H30A 108.3 . . ?
C31 C30 H30A 108.3 . . ?
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 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N3 C33 C34 125.4(4) . . ?
N3 C33 C40 118.7(4) . . ?
C34 C33 C40 115.9(4) . . ?
C33 C34 C35 126.5(4) . . ?
C33 C34 C39 116.0(4) . . ?
C35 C34 C39 116.7(4) . . ?
N4 C35 C34 124.2(4) . . ?
N4 C35 C36 117.9(3) . . ?
C34 C35 C36 117.8(4) . . ?
C37 C36 C35 120.8(4) . . ?
C37 C36 H36A 119.6 . . ?
C35 C36 H36A 119.6 . . ?
C38 C37 C36 116.8(6) . . ?
C38 C37 H37A 121.6 . . ?
C36 C37 H37A 121.6 . . ?
C39 C38 C37 121.0(7) . . ?
C39 C38 H38A 119.5 . . ?
C37 C38 H38A 119.5 . . ?
C38 C39 C34 123.0(6) . . ?
C38 C39 H39A 118.5 . . ?
C34 C39 H39A 118.5 . . ?
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 121.3(4) . . ?
C46 C41 N3 120.4(3) . . ?
C42 C41 N3 118.3(4) . . ?
C43 C42 C41 118.1(4) . . ?
C43 C42 C47 119.7(4) . . ?
C41 C42 C47 122.2(4) . . ?
C42 C43 C44 121.1(4) . . ?
C42 C43 H43A 119.4 . . ?
C44 C43 H43A 119.4 . . ?
C45 C44 C43 119.5(4) . . ?
C45 C44 H44A 120.2 . . ?
C43 C44 H44A 120.2 . . ?
C44 C45 C46 122.0(5) . . ?
C44 C45 H45A 119.0 . . ?
C46 C45 H45A 119.0 . . ?
C41 C46 C45 117.8(4) . . ?
C41 C46 C50 123.6(3) . . ?
C45 C46 C50 118.7(4) . . ?
C42 C47 C48 111.5(5) . . ?
C42 C47 C49 112.9(4) . . ?
C48 C47 C49 110.9(4) . . ?
C42 C47 H47A 107.1 . . ?
C48 C47 H47A 107.1 . . ?
C49 C47 H47A 107.1 . . ?
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 . . ?
C46 C50 C51 111.1(4) . . ?
C46 C50 C52 112.3(4) . . ?
C51 C50 C52 110.6(4) . . ?
C46 C50 H50A 107.5 . . ?
C51 C50 H50A 107.5 . . ?
C52 C50 H50A 107.5 . . ?
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 . . ?
C58 C53 C54 119.5(4) . . ?
C58 C53 N4 119.4(4) . . ?
C54 C53 N4 121.0(4) . . ?
C55 C54 C53 118.3(4) . . ?
C55 C54 C59 118.8(4) . . ?
C53 C54 C59 122.9(4) . . ?
C56 C55 C54 121.8(5) . . ?
C56 C55 H55A 119.1 . . ?
C54 C55 H55A 119.1 . . ?
C55 C56 C57 120.1(4) . . ?
C55 C56 H56A 119.9 . . ?
C57 C56 H56A 119.9 . . ?
C56 C57 C58 120.3(5) . . ?
C56 C57 H57A 119.9 . . ?
C58 C57 H57A 119.9 . . ?
C53 C58 C57 119.9(4) . . ?
C53 C58 C62 120.6(4) . . ?
C57 C58 C62 119.4(4) . . ?
C54 C59 C60 111.3(4) . . ?
C54 C59 C61 112.1(4) . . ?
C60 C59 C61 109.7(4) . . ?
C54 C59 H59A 107.9 . . ?
C60 C59 H59A 107.9 . . ?
C61 C59 H59A 107.9 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C64 C62 C63 110.0(5) . . ?
C64 C62 C58 111.2(5) . . ?
C63 C62 C58 112.3(4) . . ?
C64 C62 H62A 107.7 . . ?
C63 C62 H62A 107.7 . . ?
C58 C62 H62A 107.7 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 C70 115.0(15) . . ?
C66 C65 H65A 122.5 . . ?
C70 C65 H65A 122.5 . . ?
C65 C66 C67 115.6(15) . . ?
C65 C66 H66A 122.2 . . ?
C67 C66 H66A 122.2 . . ?
C68 C67 C66 138.6(13) . . ?
C68 C67 H67A 110.7 . . ?
C66 C67 H67A 110.7 . . ?
C67 C68 C69 102.7(11) . . ?
C67 C68 H68A 128.6 . . ?
C69 C68 H68A 128.6 . . ?
C70 C69 C71 131.8(13) . . ?
C70 C69 C68 125.9(11) . . ?
C71 C69 C68 102.3(10) . . ?
C69 C70 C65 122.0(13) . . ?
C69 C70 H70A 119.0 . . ?
C65 C70 H70A 119.0 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C73 C72 H72A 109.5 . . ?
C73 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C73 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O C73 C72 168(2) . . ?
O C73 H73A 84.6 . . ?
C72 C73 H73A 84.8 . . ?
O C73 H73B 93.0 . . ?
C72 C73 H73B 94.1 . . ?
H73A C73 H73B 103.0 . . ?
C73 O C74 156.4(18) . . ?
C75 C74 O 152(2) . . ?
C75 C74 H74A 98.7 . . ?
O C74 H74A 98.7 . . ?
C75 C74 H74B 98.7 . . ?
O C74 H74B 98.7 . . ?
H74A C74 H74B 103.9 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 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
Mg1 I1 Mg1 N2 125.73(15) 2_867 . . . ?
Mg1 I1 Mg1 N1 -120.54(13) 2_867 . . . ?
Mg1 I1 Mg1 I1 0.0 2_867 . . 2_867 ?
N2 Mg1 N1 C1 -22.6(3) . . . . ?
I1 Mg1 N1 C1 -152.5(3) . . . . ?
I1 Mg1 N1 C1 99.7(3) 2_867 . . . ?
N2 Mg1 N1 C21 157.5(3) . . . . ?
I1 Mg1 N1 C21 27.6(3) . . . . ?
I1 Mg1 N1 C21 -80.1(3) 2_867 . . . ?
C21 N1 C1 C2 -174.3(5) . . . . ?
Mg1 N1 C1 C2 5.9(6) . . . . ?
C21 N1 C1 C8 6.1(7) . . . . ?
Mg1 N1 C1 C8 -173.7(4) . . . . ?
N1 Mg1 N2 C3 22.9(4) . . . . ?
I1 Mg1 N2 C3 146.5(3) . . . . ?
I1 Mg1 N2 C3 -98.6(3) 2_867 . . . ?
N1 Mg1 N2 C9 -157.4(3) . . . . ?
I1 Mg1 N2 C9 -33.7(4) . . . . ?
I1 Mg1 N2 C9 81.2(3) 2_867 . . . ?
N1 C1 C2 C3 20.8(9) . . . . ?
C8 C1 C2 C3 -159.5(6) . . . . ?
N1 C1 C2 C7 -167.5(5) . . . . ?
C8 C1 C2 C7 12.2(8) . . . . ?
N4 Mg2 I2 Mg2 -125.35(12) . . . 2_766 ?
N3 Mg2 I2 Mg2 123.02(12) . . . 2_766 ?
I2 Mg2 I2 Mg2 0.0 2_766 . . 2_766 ?
N4 Mg2 N3 C33 -25.4(3) . . . . ?
I2 Mg2 N3 C33 -150.0(3) 2_766 . . . ?
I2 Mg2 N3 C33 100.2(3) . . . . ?
N4 Mg2 N3 C41 158.0(3) . . . . ?
I2 Mg2 N3 C41 33.4(3) 2_766 . . . ?
I2 Mg2 N3 C41 -76.4(3) . . . . ?
C9 N2 C3 C2 173.9(5) . . . . ?
Mg1 N2 C3 C2 -6.3(7) . . . . ?
C9 N2 C3 C4 -7.0(6) . . . . ?
Mg1 N2 C3 C4 172.8(4) . . . . ?
C1 C2 C3 N2 -20.6(9) . . . . ?
C7 C2 C3 N2 168.1(6) . . . . ?
C1 C2 C3 C4 160.4(6) . . . . ?
C7 C2 C3 C4 -11.0(9) . . . . ?
N3 Mg2 N4 C35 27.5(3) . . . . ?
I2 Mg2 N4 C35 151.4(3) 2_766 . . . ?
I2 Mg2 N4 C35 -96.0(3) . . . . ?
N3 Mg2 N4 C53 -155.2(3) . . . . ?
I2 Mg2 N4 C53 -31.3(3) 2_766 . . . ?
I2 Mg2 N4 C53 81.3(3) . . . . ?
N2 C3 C4 C5 -179.9(5) . . . . ?
C2 C3 C4 C5 -0.8(9) . . . . ?
C3 C4 C5 C6 22.8(9) . . . . ?
C4 C5 C6 C7 -34.6(10) . . . . ?
C5 C6 C7 C2 22.6(12) . . . . ?
C3 C2 C7 C6 0.9(11) . . . . ?
C1 C2 C7 C6 -171.5(7) . . . . ?
C3 N2 C9 C14 -91.0(5) . . . . ?
Mg1 N2 C9 C14 89.2(4) . . . . ?
C3 N2 C9 C10 88.5(5) . . . . ?
Mg1 N2 C9 C10 -91.3(5) . . . . ?
C14 C9 C10 C11 -0.7(8) . . . . ?
N2 C9 C10 C11 179.8(5) . . . . ?
C14 C9 C10 C15 178.7(5) . . . . ?
N2 C9 C10 C15 -0.8(7) . . . . ?
C9 C10 C11 C12 1.3(10) . . . . ?
C15 C10 C11 C12 -178.1(6) . . . . ?
C10 C11 C12 C13 -1.0(11) . . . . ?
C11 C12 C13 C14 0.0(11) . . . . ?
C12 C13 C14 C9 0.6(9) . . . . ?
C12 C13 C14 C18 178.5(6) . . . . ?
C10 C9 C14 C13 -0.3(8) . . . . ?
N2 C9 C14 C13 179.2(5) . . . . ?
C10 C9 C14 C18 -178.1(5) . . . . ?
N2 C9 C14 C18 1.4(7) . . . . ?
C11 C10 C15 C16 60.5(8) . . . . ?
C9 C10 C15 C16 -118.9(6) . . . . ?
C11 C10 C15 C17 -59.0(8) . . . . ?
C9 C10 C15 C17 121.6(6) . . . . ?
C13 C14 C18 C20 57.0(7) . . . . ?
C9 C14 C18 C20 -125.2(5) . . . . ?
C13 C14 C18 C19 -62.6(7) . . . . ?
C9 C14 C18 C19 115.2(5) . . . . ?
C1 N1 C21 C26 -88.0(5) . . . . ?
Mg1 N1 C21 C26 91.8(4) . . . . ?
C1 N1 C21 C22 94.7(5) . . . . ?
Mg1 N1 C21 C22 -85.4(5) . . . . ?
C26 C21 C22 C23 5.7(7) . . . . ?
N1 C21 C22 C23 -177.1(5) . . . . ?
C26 C21 C22 C27 -176.0(5) . . . . ?
N1 C21 C22 C27 1.2(7) . . . . ?
C21 C22 C23 C24 -1.6(9) . . . . ?
C27 C22 C23 C24 -179.8(6) . . . . ?
C22 C23 C24 C25 -3.4(10) . . . . ?
C23 C24 C25 C26 4.2(10) . . . . ?
C24 C25 C26 C21 -0.1(9) . . . . ?
C24 C25 C26 C30 -179.7(6) . . . . ?
C22 C21 C26 C25 -4.9(7) . . . . ?
N1 C21 C26 C25 177.9(5) . . . . ?
C22 C21 C26 C30 174.8(5) . . . . ?
N1 C21 C26 C30 -2.5(7) . . . . ?
C23 C22 C27 C28 -40.0(8) . . . . ?
C21 C22 C27 C28 141.7(5) . . . . ?
C23 C22 C27 C29 84.0(8) . . . . ?
C21 C22 C27 C29 -94.2(7) . . . . ?
C25 C26 C30 C32 56.8(7) . . . . ?
C21 C26 C30 C32 -122.9(5) . . . . ?
C25 C26 C30 C31 -65.6(7) . . . . ?
C21 C26 C30 C31 114.8(6) . . . . ?
C41 N3 C33 C34 -175.2(4) . . . . ?
Mg2 N3 C33 C34 8.2(6) . . . . ?
C41 N3 C33 C40 3.1(6) . . . . ?
Mg2 N3 C33 C40 -173.5(4) . . . . ?
N3 C33 C34 C35 18.1(8) . . . . ?
C40 C33 C34 C35 -160.3(5) . . . . ?
N3 C33 C34 C39 -172.4(5) . . . . ?
C40 C33 C34 C39 9.3(7) . . . . ?
C53 N4 C35 C34 170.2(4) . . . . ?
Mg2 N4 C35 C34 -12.5(6) . . . . ?
C53 N4 C35 C36 -7.7(6) . . . . ?
Mg2 N4 C35 C36 169.6(3) . . . . ?
C33 C34 C35 N4 -15.6(8) . . . . ?
C39 C34 C35 N4 174.9(4) . . . . ?
C33 C34 C35 C36 162.3(5) . . . . ?
C39 C34 C35 C36 -7.2(7) . . . . ?
N4 C35 C36 C37 168.6(5) . . . . ?
C34 C35 C36 C37 -9.4(8) . . . . ?
C35 C36 C37 C38 21.6(8) . . . . ?
C36 C37 C38 C39 -16.6(9) . . . . ?
C37 C38 C39 C34 -0.2(10) . . . . ?
C33 C34 C39 C38 -158.0(6) . . . . ?
C35 C34 C39 C38 12.6(9) . . . . ?
C33 N3 C41 C46 -83.5(5) . . . . ?
Mg2 N3 C41 C46 93.1(4) . . . . ?
C33 N3 C41 C42 97.3(5) . . . . ?
Mg2 N3 C41 C42 -86.1(4) . . . . ?
C46 C41 C42 C43 4.7(6) . . . . ?
N3 C41 C42 C43 -176.1(4) . . . . ?
C46 C41 C42 C47 -178.1(4) . . . . ?
N3 C41 C42 C47 1.2(6) . . . . ?
C41 C42 C43 C44 -1.9(7) . . . . ?
C47 C42 C43 C44 -179.3(5) . . . . ?
C42 C43 C44 C45 -0.8(8) . . . . ?
C43 C44 C45 C46 0.9(8) . . . . ?
C42 C41 C46 C45 -4.6(6) . . . . ?
N3 C41 C46 C45 176.2(4) . . . . ?
C42 C41 C46 C50 176.3(4) . . . . ?
N3 C41 C46 C50 -3.0(6) . . . . ?
C44 C45 C46 C41 1.8(7) . . . . ?
C44 C45 C46 C50 -179.0(4) . . . . ?
C43 C42 C47 C48 85.4(6) . . . . ?
C41 C42 C47 C48 -91.8(5) . . . . ?
C43 C42 C47 C49 -40.3(6) . . . . ?
C41 C42 C47 C49 142.5(4) . . . . ?
C41 C46 C50 C51 -121.6(4) . . . . ?
C45 C46 C50 C51 59.3(5) . . . . ?
C41 C46 C50 C52 113.9(5) . . . . ?
C45 C46 C50 C52 -65.2(6) . . . . ?
C35 N4 C53 C58 -96.2(5) . . . . ?
Mg2 N4 C53 C58 86.5(4) . . . . ?
C35 N4 C53 C54 85.5(5) . . . . ?
Mg2 N4 C53 C54 -91.8(4) . . . . ?
C58 C53 C54 C55 0.5(6) . . . . ?
N4 C53 C54 C55 178.9(4) . . . . ?
C58 C53 C54 C59 -177.3(4) . . . . ?
N4 C53 C54 C59 1.0(6) . . . . ?
C53 C54 C55 C56 0.0(7) . . . . ?
C59 C54 C55 C56 177.9(5) . . . . ?
C54 C55 C56 C57 0.3(8) . . . . ?
C55 C56 C57 C58 -1.1(8) . . . . ?
C54 C53 C58 C57 -1.2(6) . . . . ?
N4 C53 C58 C57 -179.6(4) . . . . ?
C54 C53 C58 C62 179.6(4) . . . . ?
N4 C53 C58 C62 1.2(6) . . . . ?
C56 C57 C58 C53 1.5(7) . . . . ?
C56 C57 C58 C62 -179.3(5) . . . . ?
C55 C54 C59 C60 -61.0(5) . . . . ?
C53 C54 C59 C60 116.8(5) . . . . ?
C55 C54 C59 C61 62.2(6) . . . . ?
C53 C54 C59 C61 -120.0(5) . . . . ?
C53 C58 C62 C64 94.9(6) . . . . ?
C57 C58 C62 C64 -84.2(6) . . . . ?
C53 C58 C62 C63 -141.3(5) . . . . ?
C57 C58 C62 C63 39.5(7) . . . . ?
C70 C65 C66 C67 1(2) . . . . ?
C65 C66 C67 C68 2(3) . . . . ?
C66 C67 C68 C69 -2(2) . . . . ?
C67 C68 C69 C70 -1(2) . . . . ?
C67 C68 C69 C71 177.8(12) . . . . ?
C71 C69 C70 C65 -174.6(14) . . . . ?
C68 C69 C70 C65 4(2) . . . . ?
C66 C65 C70 C69 -4(2) . . . . ?
C72 C73 O C74 138(8) . . . . ?
C73 O C74 C75 170(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        31.60
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         2.915
_refine_diff_density_min         -3.762
_refine_diff_density_rms         0.141
####################################################################### 
# 
# 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_11b_a
_database_code_depnum_ccdc_archive 'CCDC 2014497'
loop_
_audit_author_name
_audit_author_address
'Mengtao MA' 'Nanjing Forestry University'
_audit_update_record             
;
2020-07-07 deposited with the CCDC.	2020-09-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H37 I Mg N2 O'
_chemical_formula_weight         556.79

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'
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           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                   17.9401(8)
_cell_length_b                   15.0689(11)
_cell_length_c                   19.9466(13)
_cell_angle_alpha                90
_cell_angle_beta                 90.100(3)
_cell_angle_gamma                90
_cell_volume                     5392.3(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9900
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      25.03

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_F_000             2288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.231
_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      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON 100'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49248
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.270
_diffrn_reflns_theta_max         25.052
_diffrn_reflns_theta_full        25.052
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             9319
_reflns_number_gt                7544
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0792P)²+30.3040P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9319
_refine_ls_number_parameters     760
_refine_ls_number_restraints     738
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0567
_refine_ls_wR_factor_ref         0.1623
_refine_ls_wR_factor_gt          0.1427
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.000
_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 0.51337(13) 0.23434(14) 0.60497(10) 0.0322(5) Uani 1 1 d . . . . .
I1 I 0.01176(3) 0.18494(3) 0.15961(2) 0.04366(16) Uani 1 1 d . . . . .
Mg2 Mg 0.01001(12) 0.27855(15) 0.27481(10) 0.0316(5) Uani 1 1 d . . . . .
I2 I 0.51185(3) 0.15452(3) 0.72625(2) 0.04281(16) Uani 1 1 d . . . . .
C1 C -0.1848(5) 0.1587(6) 0.2668(5) 0.059(2) Uani 1 1 d . . . . .
H1A H -0.136226 0.157589 0.244422 0.089 Uiso 1 1 calc R U . . .
H1B H -0.223869 0.142334 0.234765 0.089 Uiso 1 1 calc R U . . .
H1C H -0.184605 0.116465 0.304167 0.089 Uiso 1 1 calc R U . . .
N1 N -0.0733(3) 0.2569(4) 0.3409(3) 0.0398(14) Uani 1 1 d . . . . .
C2 C -0.1997(4) 0.2513(5) 0.2934(4) 0.0467(19) Uani 1 1 d . . . . .
N2 N 0.0917(3) 0.2541(4) 0.3424(3) 0.0385(14) Uani 1 1 d . . . . .
C3 C -0.2670(5) 0.2933(6) 0.2808(4) 0.054(2) Uani 1 1 d . . . . .
H3 H -0.303620 0.264063 0.254355 0.064 Uiso 1 1 calc R U . . .
C4 C -0.2818(5) 0.3776(6) 0.3062(4) 0.051(2) Uani 1 1 d . . . . .
H4 H -0.327897 0.406085 0.296809 0.061 Uiso 1 1 calc R U . . .
C5 C -0.2288(4) 0.4190(6) 0.3451(4) 0.0477(19) Uani 1 1 d . . . . .
H5 H -0.239173 0.476203 0.362783 0.057 Uiso 1 1 calc R U . . .
C6 C -0.1606(4) 0.3796(5) 0.3592(4) 0.0426(18) Uani 1 1 d . . . . .
C7 C -0.1458(4) 0.2945(5) 0.3318(4) 0.0424(18) Uani 1 1 d . . . . .
C8 C -0.1028(4) 0.4255(5) 0.4025(4) 0.0451(18) Uani 1 1 d . . . . .
H8A H -0.058443 0.438253 0.375654 0.068 Uiso 1 1 calc R U . . .
H8B H -0.089222 0.386696 0.440054 0.068 Uiso 1 1 calc R U . . .
H8C H -0.123466 0.481092 0.419930 0.068 Uiso 1 1 calc R U . . .
C9 C -0.0615(4) 0.2080(5) 0.3961(4) 0.0403(16) Uani 1 1 d D U . . .
C10 C -0.1317(9) 0.1839(13) 0.4358(8) 0.043(3) Uani 0.614(11) 1 d D U P A 1
H10A H -0.148404 0.233264 0.464850 0.052 Uiso 0.614(11) 1 calc R U P A 1
H10B H -0.173145 0.165345 0.406021 0.052 Uiso 0.614(11) 1 calc R U P A 1
C11 C -0.1007(6) 0.1064(8) 0.4763(6) 0.046(3) Uani 0.614(11) 1 d D U P A 1
H11A H -0.107725 0.049515 0.452339 0.055 Uiso 0.614(11) 1 calc R U P A 1
H11B H -0.124906 0.102570 0.520822 0.055 Uiso 0.614(11) 1 calc R U P A 1
C12 C -0.0174(6) 0.1297(7) 0.4831(5) 0.038(2) Uani 0.614(11) 1 d D U P A 1
H12A H -0.008524 0.168031 0.522591 0.046 Uiso 0.614(11) 1 calc R U P A 1
H12B H 0.013189 0.075317 0.487394 0.046 Uiso 0.614(11) 1 calc R U P A 1
C13 C 0.0005(10) 0.1791(15) 0.4178(8) 0.035(2) Uani 0.614(11) 1 d D U P A 1
C15 C 0.1358(10) 0.1799(18) 0.4500(11) 0.043(4) Uani 0.614(11) 1 d D U P A 1
H15A H 0.132380 0.115715 0.457366 0.065 Uiso 0.614(11) 1 calc R U P A 1
H15B H 0.126518 0.211043 0.492326 0.065 Uiso 0.614(11) 1 calc R U P A 1
H15C H 0.185688 0.194821 0.433642 0.065 Uiso 0.614(11) 1 calc R U P A 1
C10A C 0.1505(12) 0.190(3) 0.438(2) 0.043(5) Uani 0.386(11) 1 d D U P A 2
H10C H 0.192181 0.173272 0.407960 0.051 Uiso 0.386(11) 1 calc R U P A 2
H10D H 0.165262 0.241310 0.465878 0.051 Uiso 0.386(11) 1 calc R U P A 2
C11A C 0.1236(9) 0.1114(13) 0.4803(9) 0.043(4) Uani 0.386(11) 1 d D U P A 2
H11C H 0.134793 0.054237 0.458125 0.052 Uiso 0.386(11) 1 calc R U P A 2
H11D H 0.147003 0.112012 0.525312 0.052 Uiso 0.386(11) 1 calc R U P A 2
C12A C 0.0394(9) 0.1269(12) 0.4850(8) 0.040(3) Uani 0.386(11) 1 d D U P A 2
H12C H 0.027095 0.160216 0.526290 0.049 Uiso 0.386(11) 1 calc R U P A 2
H12D H 0.012516 0.069517 0.485829 0.049 Uiso 0.386(11) 1 calc R U P A 2
C13A C 0.0176(13) 0.180(2) 0.4228(14) 0.036(3) Uani 0.386(11) 1 d D U P A 2
C15A C -0.1145(14) 0.184(2) 0.4524(13) 0.039(5) Uani 0.386(11) 1 d D U P A 2
H15D H -0.114501 0.119273 0.458773 0.059 Uiso 0.386(11) 1 calc R U P A 2
H15E H -0.164965 0.203640 0.440955 0.059 Uiso 0.386(11) 1 calc R U P A 2
H15F H -0.098337 0.212773 0.493959 0.059 Uiso 0.386(11) 1 calc R U P A 2
C14 C 0.0781(5) 0.2079(5) 0.3986(4) 0.0436(19) Uani 1 1 d D . . . .
C16 C 0.1647(4) 0.2912(5) 0.3335(4) 0.0408(17) Uani 1 1 d . . . . .
C17 C 0.1787(4) 0.3767(5) 0.3587(3) 0.0392(17) Uani 1 1 d . . . . .
C18 C 0.1210(5) 0.4225(6) 0.4022(4) 0.049(2) Uani 1 1 d . . . . .
H18A H 0.137307 0.483269 0.411823 0.074 Uiso 1 1 calc R U . . .
H18B H 0.115416 0.389801 0.444399 0.074 Uiso 1 1 calc R U . . .
H18C H 0.073117 0.423985 0.378585 0.074 Uiso 1 1 calc R U . . .
C19 C 0.2453(5) 0.4174(6) 0.3449(4) 0.0474(19) Uani 1 1 d . . . . .
H19 H 0.254564 0.475647 0.361152 0.057 Uiso 1 1 calc R U . . .
C20 C 0.2997(5) 0.3740(7) 0.3072(4) 0.054(2) Uani 1 1 d . . . . .
H20 H 0.345423 0.402791 0.297043 0.065 Uiso 1 1 calc R U . . .
C21 C 0.2864(5) 0.2886(6) 0.2846(4) 0.052(2) Uani 1 1 d . . . . .
H21 H 0.324188 0.258337 0.260394 0.062 Uiso 1 1 calc R U . . .
C22 C 0.2187(4) 0.2459(6) 0.2965(4) 0.048(2) Uani 1 1 d . . . . .
C23 C 0.2064(5) 0.1527(6) 0.2724(5) 0.060(2) Uani 1 1 d . . . . .
H23A H 0.247266 0.135476 0.242603 0.091 Uiso 1 1 calc R U . . .
H23B H 0.159051 0.149429 0.248014 0.091 Uiso 1 1 calc R U . . .
H23C H 0.204909 0.112390 0.310958 0.091 Uiso 1 1 calc R U . . .
C1_2 C 0.7045(5) 0.1107(5) 0.6165(5) 0.055(2) Uani 1 1 d . . . . .
H1A_2 H 0.653360 0.108217 0.633462 0.082 Uiso 1 1 calc R U . . .
H1B_2 H 0.739474 0.098216 0.653122 0.082 Uiso 1 1 calc R U . . .
H1C_2 H 0.710860 0.066336 0.581004 0.082 Uiso 1 1 calc R U . . .
N1_2 N 0.5949(3) 0.2066(4) 0.5377(3) 0.0348(13) Uani 1 1 d . . . . .
C2_2 C 0.7199(4) 0.2020(5) 0.5885(4) 0.0421(18) Uani 1 1 d . . . . .
N2_2 N 0.4306(3) 0.2118(4) 0.5381(3) 0.0328(12) Uani 1 1 d . . . . .
C3_2 C 0.7862(4) 0.2445(5) 0.6023(4) 0.0449(18) Uani 1 1 d . . . . .
H3_2 H 0.821128 0.216769 0.631445 0.054 Uiso 1 1 calc R U . . .
C4_2 C 0.8035(5) 0.3266(5) 0.5749(4) 0.0419(18) Uani 1 1 d . . . . .
H4_2 H 0.849378 0.355083 0.584868 0.050 Uiso 1 1 calc R U . . .
C5_2 C 0.7517(4) 0.3659(5) 0.5323(4) 0.0425(18) Uani 1 1 d . . . . .
H5_2 H 0.763290 0.421660 0.512692 0.051 Uiso 1 1 calc R U . . .
C6_2 C 0.6839(4) 0.3268(5) 0.5177(3) 0.0368(16) Uani 1 1 d . . . . .
C7_2 C 0.6669(4) 0.2440(5) 0.5470(3) 0.0355(16) Uani 1 1 d . . . . .
C8_2 C 0.6286(4) 0.3712(5) 0.4728(4) 0.0435(18) Uani 1 1 d . . . . .
H8A_2 H 0.582315 0.381849 0.497577 0.065 Uiso 1 1 calc R U . . .
H8B_2 H 0.618151 0.332925 0.434135 0.065 Uiso 1 1 calc R U . . .
H8C_2 H 0.648905 0.427861 0.457163 0.065 Uiso 1 1 calc R U . . .
C9_2 C 0.4421(4) 0.1604(5) 0.4844(3) 0.0376(15) Uani 1 1 d D U . . .
C10_2 C 0.3785(6) 0.1339(8) 0.4395(5) 0.049(3) Uani 0.733(14) 1 d D U P B 1
H10A_2 H 0.349670 0.186297 0.424372 0.059 Uiso 0.733(14) 1 calc R U P B 1
H10B_2 H 0.344596 0.091639 0.462034 0.059 Uiso 0.733(14) 1 calc R U P B 1
C11_2 C 0.4190(6) 0.0907(10) 0.3819(6) 0.067(3) Uani 0.733(14) 1 d D U P B 1
H11A_2 H 0.393090 0.035310 0.368855 0.081 Uiso 0.733(14) 1 calc R U P B 1
H11B_2 H 0.419186 0.131032 0.342732 0.081 Uiso 0.733(14) 1 calc R U P B 1
C12_2 C 0.4973(7) 0.0701(8) 0.4021(5) 0.048(2) Uani 0.733(14) 1 d D U P B 1
H12A_2 H 0.532691 0.083091 0.365383 0.057 Uiso 0.733(14) 1 calc R U P B 1
H12B_2 H 0.502633 0.007146 0.415574 0.057 Uiso 0.733(14) 1 calc R U P B 1
C13_2 C 0.5093(10) 0.1320(18) 0.4614(10) 0.037(2) Uani 0.733(14) 1 d D U P B 1
C15_2 C 0.6472(8) 0.1290(19) 0.4389(9) 0.049(5) Uani 0.733(14) 1 d D U P B 1
H15A_2 H 0.649715 0.167295 0.399209 0.073 Uiso 0.733(14) 1 calc R U P B 1
H15B_2 H 0.639787 0.067346 0.424803 0.073 Uiso 0.733(14) 1 calc R U P B 1
H15C_2 H 0.693782 0.133862 0.464303 0.073 Uiso 0.733(14) 1 calc R U P B 1
C10A_2 C 0.6463(16) 0.141(7) 0.435(2) 0.050(6) Uani 0.267(14) 1 d D U P B 2
H10C_2 H 0.682531 0.098252 0.453174 0.061 Uiso 0.267(14) 1 calc R U P B 2
H10D_2 H 0.672569 0.197218 0.423219 0.061 Uiso 0.267(14) 1 calc R U P B 2
C11A_2 C 0.6046(15) 0.104(2) 0.3752(12) 0.051(5) Uani 0.267(14) 1 d D U P B 2
H11C_2 H 0.634552 0.056925 0.353492 0.062 Uiso 0.267(14) 1 calc R U P B 2
H11D_2 H 0.595072 0.151348 0.341873 0.062 Uiso 0.267(14) 1 calc R U P B 2
C12A_2 C 0.5313(16) 0.066(2) 0.4002(14) 0.044(3) Uani 0.267(14) 1 d D U P B 2
H12C_2 H 0.491610 0.070168 0.365765 0.053 Uiso 0.267(14) 1 calc R U P B 2
H12D_2 H 0.536700 0.003406 0.414639 0.053 Uiso 0.267(14) 1 calc R U P B 2
C13A_2 C 0.5164(19) 0.127(5) 0.459(3) 0.040(3) Uani 0.267(14) 1 d D U P B 2
C15A_2 C 0.379601 0.126190 0.438497 0.047(6) Uani 0.267(14) 1 d D U P B 2
H15D_2 H 0.385356 0.062102 0.431955 0.070 Uiso 0.267(14) 1 calc R U P B 2
H15E_2 H 0.382432 0.156333 0.395040 0.070 Uiso 0.267(14) 1 calc R U P B 2
H15F_2 H 0.331144 0.138303 0.459175 0.070 Uiso 0.267(14) 1 calc R U P B 2
C14_2 C 0.5826(5) 0.1578(4) 0.4826(3) 0.0381(17) Uani 1 1 d D . . . .
C16_2 C 0.3956(5) 0.3717(5) 0.4662(4) 0.049(2) Uani 1 1 d . . . . .
H16A_2 H 0.383456 0.434693 0.460499 0.074 Uiso 1 1 calc R U . . .
H16B_2 H 0.391494 0.341372 0.422902 0.074 Uiso 1 1 calc R U . . .
H16C_2 H 0.446568 0.365926 0.483315 0.074 Uiso 1 1 calc R U . . .
C17_2 C 0.3426(4) 0.3309(5) 0.5147(4) 0.0376(17) Uani 1 1 d . . . . .
C18_2 C 0.3576(4) 0.2495(5) 0.5464(3) 0.0350(16) Uani 1 1 d . . . . .
C19_2 C 0.3061(4) 0.2095(5) 0.5893(3) 0.0371(16) Uani 1 1 d . . . . .
C20_2 C 0.2390(4) 0.2538(5) 0.6016(4) 0.0445(18) Uani 1 1 d . . . . .
H20_2 H 0.203448 0.228006 0.631028 0.053 Uiso 1 1 calc R U . . .
C21_2 C 0.2235(4) 0.3348(5) 0.5715(4) 0.0443(19) Uani 1 1 d . . . . .
H21_2 H 0.177950 0.364525 0.580899 0.053 Uiso 1 1 calc R U . . .
C22_2 C 0.2738(4) 0.3716(5) 0.5285(4) 0.0432(18) Uani 1 1 d . . . . .
H22_2 H 0.261968 0.426297 0.507217 0.052 Uiso 1 1 calc R U . . .
C23_2 C 0.3207(5) 0.1187(5) 0.6189(4) 0.051(2) Uani 1 1 d . . . . .
H23A_2 H 0.281721 0.104506 0.651535 0.077 Uiso 1 1 calc R U . . .
H23B_2 H 0.369381 0.118462 0.641190 0.077 Uiso 1 1 calc R U . . .
H23C_2 H 0.320368 0.074242 0.582994 0.077 Uiso 1 1 calc R U . . .
C1_3 C -0.0717(7) 0.4523(9) 0.1449(6) 0.060(3) Uani 0.712(11) 1 d D U P C 1
H1A_3 H -0.119874 0.478534 0.132834 0.089 Uiso 0.712(11) 1 calc R U P C 1
H1B_3 H -0.066750 0.394152 0.123410 0.089 Uiso 0.712(11) 1 calc R U P C 1
H1C_3 H -0.031384 0.491287 0.129817 0.089 Uiso 0.712(11) 1 calc R U P C 1
O1_3 O 0.0071(3) 0.4060(4) 0.2414(3) 0.0573(12) Uani 0.712(11) 1 d D U P C 1
C2_3 C -0.0674(7) 0.4418(9) 0.2177(6) 0.059(2) Uani 0.712(11) 1 d D U P C 1
H2A_3 H -0.107372 0.400841 0.232405 0.070 Uiso 0.712(11) 1 calc R U P C 1
H2AB_3 H -0.076465 0.499997 0.239184 0.070 Uiso 0.712(11) 1 calc R U P C 1
C3_3 C 0.0646(7) 0.4705(8) 0.2311(6) 0.055(2) Uani 0.712(11) 1 d D U P C 1
H3A_3 H 0.088134 0.486937 0.274286 0.066 Uiso 0.712(11) 1 calc R U P C 1
H3AB_3 H 0.043835 0.524770 0.210171 0.066 Uiso 0.712(11) 1 calc R U P C 1
C4_3 C 0.1191(7) 0.4285(8) 0.1865(7) 0.057(3) Uani 0.712(11) 1 d D U P C 1
H4A_3 H 0.163998 0.465474 0.184126 0.086 Uiso 0.712(11) 1 calc R U P C 1
H4B_3 H 0.097557 0.422267 0.141588 0.086 Uiso 0.712(11) 1 calc R U P C 1
H4C_3 H 0.132244 0.369812 0.204039 0.086 Uiso 0.712(11) 1 calc R U P C 1
C1A_3 C -0.1000(16) 0.447(2) 0.1834(18) 0.066(5) Uani 0.288(11) 1 d D U P C 2
H1AA_3 H -0.137532 0.493673 0.176561 0.098 Uiso 0.288(11) 1 calc R U P C 2
H1AB_3 H -0.124067 0.393831 0.201100 0.098 Uiso 0.288(11) 1 calc R U P C 2
H1AC_3 H -0.075950 0.433452 0.140610 0.098 Uiso 0.288(11) 1 calc R U P C 2
O1A_3 O 0.0071(3) 0.4060(4) 0.2414(3) 0.0573(12) Uani 0.288(11) 1 d D U P C 2
C2A_3 C -0.0440(14) 0.4785(16) 0.2312(15) 0.060(3) Uani 0.288(11) 1 d D U P C 2
H2AA_3 H -0.017367 0.530790 0.213011 0.072 Uiso 0.288(11) 1 calc R U P C 2
H2AC_3 H -0.067766 0.495507 0.274046 0.072 Uiso 0.288(11) 1 calc R U P C 2
C3A_3 C 0.0822(11) 0.432(2) 0.2152(13) 0.059(3) Uani 0.288(11) 1 d D U P C 2
H3AA_3 H 0.096692 0.488822 0.236577 0.071 Uiso 0.288(11) 1 calc R U P C 2
H3AC_3 H 0.118711 0.386700 0.229772 0.071 Uiso 0.288(11) 1 calc R U P C 2
C4A_3 C 0.0891(16) 0.443(2) 0.1422(11) 0.051(4) Uani 0.288(11) 1 d D U P C 2
H4AA_3 H 0.141458 0.452924 0.130587 0.077 Uiso 0.288(11) 1 calc R U P C 2
H4AB_3 H 0.059104 0.493560 0.127583 0.077 Uiso 0.288(11) 1 calc R U P C 2
H4AC_3 H 0.071306 0.388865 0.119802 0.077 Uiso 0.288(11) 1 calc R U P C 2
C1_4 C 0.4090(5) 0.4064(7) 0.6770(5) 0.052(2) Uani 0.899(9) 1 d D U P D 1
H1A_4 H 0.368966 0.450374 0.673171 0.077 Uiso 0.899(9) 1 calc R U P D 1
H1B_4 H 0.426196 0.403445 0.723566 0.077 Uiso 0.899(9) 1 calc R U P D 1
H1C_4 H 0.390160 0.348065 0.663210 0.077 Uiso 0.899(9) 1 calc R U P D 1
O1_4 O 0.5274(3) 0.3638(4) 0.6334(3) 0.0517(12) Uani 0.899(9) 1 d D U P D 1
C2_4 C 0.4715(5) 0.4322(6) 0.6333(4) 0.0502(18) Uani 0.899(9) 1 d D U P D 1
H2A_4 H 0.453133 0.441725 0.587000 0.060 Uiso 0.899(9) 1 calc R U P D 1
H2B_4 H 0.493487 0.488558 0.649471 0.060 Uiso 0.899(9) 1 calc R U P D 1
C3_4 C 0.5997(5) 0.3950(6) 0.6646(4) 0.0444(18) Uani 0.899(9) 1 d D U P D 1
H3A_4 H 0.639148 0.350807 0.655007 0.053 Uiso 0.899(9) 1 calc R U P D 1
H3AB_4 H 0.614591 0.451673 0.643364 0.053 Uiso 0.899(9) 1 calc R U P D 1
C4_4 C 0.5947(5) 0.4079(6) 0.7370(4) 0.050(2) Uani 0.899(9) 1 d D U P D 1
H4A_4 H 0.643371 0.426530 0.754423 0.076 Uiso 0.899(9) 1 calc R U P D 1
H4B_4 H 0.579961 0.352025 0.758357 0.076 Uiso 0.899(9) 1 calc R U P D 1
H4C_4 H 0.557536 0.453669 0.746757 0.076 Uiso 0.899(9) 1 calc R U P D 1
C1A_4 C 0.432(4) 0.401(6) 0.722(3) 0.049(5) Uani 0.101(9) 1 d D U P D 2
H1AA_4 H 0.380971 0.423433 0.719579 0.073 Uiso 0.101(9) 1 d R U P D 2
H1AB_4 H 0.466376 0.449703 0.731664 0.073 Uiso 0.101(9) 1 d R U P D 2
H1AC_4 H 0.435534 0.356277 0.757807 0.073 Uiso 0.101(9) 1 d R U P D 2
O1A_4 O 0.5274(3) 0.3638(4) 0.6334(3) 0.0517(12) Uani 0.101(9) 1 d D U P D 2
C2A_4 C 0.4521(15) 0.360(5) 0.658(3) 0.051(3) Uani 0.101(9) 1 d D U P D 2
H2AA_4 H 0.438160 0.296494 0.660756 0.061 Uiso 0.101(9) 1 calc R U P D 2
H2AB_4 H 0.419760 0.386989 0.623265 0.061 Uiso 0.101(9) 1 calc R U P D 2
C3A_4 C 0.591(3) 0.361(4) 0.679(3) 0.050(3) Uani 0.101(9) 1 d D U P D 2
H3AA_4 H 0.625471 0.313775 0.663151 0.060 Uiso 0.101(9) 1 calc R U P D 2
H3AC_4 H 0.573356 0.344016 0.723763 0.060 Uiso 0.101(9) 1 calc R U P D 2
C4A_4 C 0.633(3) 0.443(5) 0.685(4) 0.053(5) Uani 0.101(9) 1 d D U P D 2
H4AA_4 H 0.618978 0.474098 0.725855 0.079 Uiso 0.101(9) 1 calc R U P D 2
H4AB_4 H 0.622819 0.481360 0.645893 0.079 Uiso 0.101(9) 1 calc R U P D 2
H4AC_4 H 0.686835 0.429804 0.686056 0.079 Uiso 0.101(9) 1 calc R U P D 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N2_2 2.022(6) . ?
Mg1 N1_2 2.030(6) . ?
Mg1 O1A_4 2.047(6) . ?
Mg1 O1_4 2.047(6) . ?
Mg1 C2A_4 2.43(6) . ?
Mg1 I2 2.702(2) . ?
Mg1 C3A_4 2.78(5) . ?
I1 Mg2 2.697(2) . ?
Mg2 N1 2.022(6) . ?
Mg2 N2 2.023(6) . ?
Mg2 O1A_3 2.034(6) . ?
Mg2 O1_3 2.034(6) . ?
C1 C2 1.516(11) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
N1 C9 1.342(10) . ?
N1 C7 1.430(10) . ?
C2 C3 1.385(12) . ?
C2 C7 1.394(11) . ?
N2 C14 1.342(10) . ?
N2 C16 1.435(10) . ?
C3 C4 1.394(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.376(12) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(11) . ?
C5 H5 0.9500 . ?
C6 C7 1.420(11) . ?
C6 C8 1.515(11) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C13 1.269(18) . ?
C9 C15A 1.52(2) . ?
C9 C10 1.533(13) . ?
C9 C13A 1.57(2) . ?
C10 C11 1.525(14) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.541(12) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.535(12) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.508(19) . ?
C15 C14 1.516(18) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C10A C11A 1.534(16) . ?
C10A C14 1.540(16) . ?
C10A H10C 0.9900 . ?
C10A H10D 0.9900 . ?
C11A C12A 1.531(14) . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
C12A C13A 1.532(14) . ?
C12A H12C 0.9900 . ?
C12A H12D 0.9900 . ?
C13A C14 1.26(2) . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16 C22 1.397(11) . ?
C16 C17 1.406(11) . ?
C17 C19 1.372(11) . ?
C17 C18 1.518(11) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.396(12) . ?
C19 H19 0.9500 . ?
C20 C21 1.384(13) . ?
C20 H20 0.9500 . ?
C21 C22 1.395(12) . ?
C21 H21 0.9500 . ?
C22 C23 1.500(12) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C1_2 C2_2 1.510(11) . ?
C1_2 H1A_2 0.9800 . ?
C1_2 H1B_2 0.9800 . ?
C1_2 H1C_2 0.9800 . ?
N1_2 C14_2 1.341(9) . ?
N1_2 C7_2 1.421(9) . ?
C2_2 C3_2 1.379(11) . ?
C2_2 C7_2 1.410(11) . ?
N2_2 C9_2 1.337(9) . ?
N2_2 C18_2 1.437(9) . ?
C3_2 C4_2 1.388(11) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.389(11) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.383(11) . ?
C5_2 H5_2 0.9500 . ?
C6_2 C7_2 1.411(10) . ?
C6_2 C8_2 1.494(11) . ?
C8_2 H8A_2 0.9800 . ?
C8_2 H8B_2 0.9800 . ?
C8_2 H8C_2 0.9800 . ?
C9_2 C13_2 1.360(19) . ?
C9_2 C10_2 1.504(11) . ?
C9_2 C13A_2 1.51(4) . ?
C9_2 C15A_2 1.536(7) . ?
C10_2 C11_2 1.508(12) . ?
C10_2 H10A_2 0.9900 . ?
C10_2 H10B_2 0.9900 . ?
C11_2 C12_2 1.493(12) . ?
C11_2 H11A_2 0.9900 . ?
C11_2 H11B_2 0.9900 . ?
C12_2 C13_2 1.521(10) . ?
C12_2 H12A_2 0.9900 . ?
C12_2 H12B_2 0.9900 . ?
C13_2 C14_2 1.435(19) . ?
C15_2 C14_2 1.515(15) . ?
C15_2 H15A_2 0.9800 . ?
C15_2 H15B_2 0.9800 . ?
C15_2 H15C_2 0.9800 . ?
C10A_2 C14_2 1.511(16) . ?
C10A_2 C11A_2 1.512(16) . ?
C10A_2 H10C_2 0.9900 . ?
C10A_2 H10D_2 0.9900 . ?
C11A_2 C12A_2 1.520(16) . ?
C11A_2 H11C_2 0.9900 . ?
C11A_2 H11D_2 0.9900 . ?
C12A_2 C13A_2 1.519(15) . ?
C12A_2 H12C_2 0.9900 . ?
C12A_2 H12D_2 0.9900 . ?
C13A_2 C14_2 1.36(3) . ?
C15A_2 H15D_2 0.9800 . ?
C15A_2 H15E_2 0.9800 . ?
C15A_2 H15F_2 0.9800 . ?
C16_2 C17_2 1.490(11) . ?
C16_2 H16A_2 0.9800 . ?
C16_2 H16B_2 0.9800 . ?
C16_2 H16C_2 0.9800 . ?
C17_2 C18_2 1.405(10) . ?
C17_2 C22_2 1.406(11) . ?
C18_2 C19_2 1.398(10) . ?
C19_2 C20_2 1.399(11) . ?
C19_2 C23_2 1.513(11) . ?
C20_2 C21_2 1.388(11) . ?
C20_2 H20_2 0.9500 . ?
C21_2 C22_2 1.365(12) . ?
C21_2 H21_2 0.9500 . ?
C22_2 H22_2 0.9500 . ?
C23_2 H23A_2 0.9800 . ?
C23_2 H23B_2 0.9800 . ?
C23_2 H23C_2 0.9800 . ?
C1_3 C2_3 1.462(14) . ?
C1_3 H1A_3 0.9800 . ?
C1_3 H1B_3 0.9800 . ?
C1_3 H1C_3 0.9800 . ?
O1_3 C3_3 1.432(10) . ?
O1_3 C2_3 1.516(12) . ?
C2_3 H2A_3 0.9900 . ?
C2_3 H2AB_3 0.9900 . ?
C3_3 C4_3 1.467(14) . ?
C3_3 H3A_3 0.9900 . ?
C3_3 H3AB_3 0.9900 . ?
C4_3 H4A_3 0.9800 . ?
C4_3 H4B_3 0.9800 . ?
C4_3 H4C_3 0.9800 . ?
C1A_3 C2A_3 1.461(19) . ?
C1A_3 H1AA_3 0.9800 . ?
C1A_3 H1AB_3 0.9800 . ?
C1A_3 H1AC_3 0.9800 . ?
O1A_3 C2A_3 1.440(16) . ?
O1A_3 C3A_3 1.500(16) . ?
C2A_3 H2AA_3 0.9900 . ?
C2A_3 H2AC_3 0.9900 . ?
C3A_3 C4A_3 1.470(18) . ?
C3A_3 H3AA_3 0.9900 . ?
C3A_3 H3AC_3 0.9900 . ?
C4A_3 H4AA_3 0.9800 . ?
C4A_3 H4AB_3 0.9800 . ?
C4A_3 H4AC_3 0.9800 . ?
C1_4 C2_4 1.474(11) . ?
C1_4 H1A_4 0.9800 . ?
C1_4 H1B_4 0.9800 . ?
C1_4 H1C_4 0.9800 . ?
O1_4 C2_4 1.439(9) . ?
O1_4 C3_4 1.512(9) . ?
C2_4 H2A_4 0.9900 . ?
C2_4 H2B_4 0.9900 . ?
C3_4 C4_4 1.461(11) . ?
C3_4 H3A_4 0.9900 . ?
C3_4 H3AB_4 0.9900 . ?
C4_4 H4A_4 0.9800 . ?
C4_4 H4B_4 0.9800 . ?
C4_4 H4C_4 0.9800 . ?
C1A_4 C2A_4 1.46(2) . ?
C1A_4 H1AA_4 0.9800 . ?
C1A_4 H1AB_4 0.9800 . ?
C1A_4 H1AC_4 0.9800 . ?
O1A_4 C2A_4 1.440(18) . ?
O1A_4 C3A_4 1.456(18) . ?
C2A_4 H2AA_4 0.9900 . ?
C2A_4 H2AB_4 0.9900 . ?
C3A_4 C4A_4 1.46(2) . ?
C3A_4 H3AA_4 0.9900 . ?
C3A_4 H3AC_4 0.9900 . ?
C4A_4 H4AA_4 0.9800 . ?
C4A_4 H4AB_4 0.9800 . ?
C4A_4 H4AC_4 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_2 Mg1 N1_2 93.4(2) . . ?
N2_2 Mg1 O1A_4 115.7(2) . . ?
N1_2 Mg1 O1A_4 106.9(3) . . ?
N2_2 Mg1 O1_4 115.7(2) . . ?
N1_2 Mg1 O1_4 106.9(3) . . ?
N2_2 Mg1 C2A_4 94.9(11) . . ?
N1_2 Mg1 C2A_4 140.8(14) . . ?
O1A_4 Mg1 C2A_4 36.2(10) . . ?
N2_2 Mg1 I2 120.46(18) . . ?
N1_2 Mg1 I2 120.56(19) . . ?
O1A_4 Mg1 I2 100.22(17) . . ?
O1_4 Mg1 I2 100.22(17) . . ?
C2A_4 Mg1 I2 87.2(17) . . ?
N2_2 Mg1 C3A_4 146.1(9) . . ?
N1_2 Mg1 C3A_4 97.4(16) . . ?
O1A_4 Mg1 C3A_4 30.5(9) . . ?
C2A_4 Mg1 C3A_4 57.6(13) . . ?
I2 Mg1 C3A_4 80.7(12) . . ?
N1 Mg2 N2 94.1(3) . . ?
N1 Mg2 O1A_3 110.3(3) . . ?
N2 Mg2 O1A_3 114.1(3) . . ?
N1 Mg2 O1_3 110.3(3) . . ?
N2 Mg2 O1_3 114.1(3) . . ?
N1 Mg2 I1 118.75(19) . . ?
N2 Mg2 I1 117.58(19) . . ?
O1A_3 Mg2 I1 102.44(17) . . ?
O1_3 Mg2 I1 102.44(17) . . ?
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 . . ?
C9 N1 C7 117.7(6) . . ?
C9 N1 Mg2 120.5(5) . . ?
C7 N1 Mg2 121.8(5) . . ?
C3 C2 C7 119.3(7) . . ?
C3 C2 C1 120.8(7) . . ?
C7 C2 C1 119.9(8) . . ?
C14 N2 C16 118.2(6) . . ?
C14 N2 Mg2 121.2(5) . . ?
C16 N2 Mg2 120.4(5) . . ?
C2 C3 C4 121.1(8) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 119.1(8) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 121.9(8) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C7 118.3(7) . . ?
C5 C6 C8 121.5(7) . . ?
C7 C6 C8 120.2(7) . . ?
C2 C7 C6 120.2(8) . . ?
C2 C7 N1 121.0(7) . . ?
C6 C7 N1 118.7(7) . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C13 C9 N1 127.3(8) . . ?
N1 C9 C15A 129.8(12) . . ?
C13 C9 C10 117.6(9) . . ?
N1 C9 C10 115.1(8) . . ?
N1 C9 C13A 124.4(9) . . ?
C15A C9 C13A 104.6(13) . . ?
C11 C10 C9 98.9(10) . . ?
C11 C10 H10A 112.0 . . ?
C9 C10 H10A 112.0 . . ?
C11 C10 H10B 112.0 . . ?
C9 C10 H10B 112.0 . . ?
H10A C10 H10B 109.7 . . ?
C10 C11 C12 103.0(9) . . ?
C10 C11 H11A 111.2 . . ?
C12 C11 H11A 111.2 . . ?
C10 C11 H11B 111.2 . . ?
C12 C11 H11B 111.2 . . ?
H11A C11 H11B 109.1 . . ?
C13 C12 C11 104.0(10) . . ?
C13 C12 H12A 111.0 . . ?
C11 C12 H12A 111.0 . . ?
C13 C12 H12B 111.0 . . ?
C11 C12 H12B 111.0 . . ?
H12A C12 H12B 109.0 . . ?
C9 C13 C14 128.6(10) . . ?
C9 C13 C12 105.7(12) . . ?
C14 C13 C12 123.4(11) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11A C10A C14 98.7(13) . . ?
C11A C10A H10C 112.0 . . ?
C14 C10A H10C 112.0 . . ?
C11A C10A H10D 112.0 . . ?
C14 C10A H10D 112.0 . . ?
H10C C10A H10D 109.7 . . ?
C12A C11A C10A 103.2(13) . . ?
C12A C11A H11C 111.1 . . ?
C10A C11A H11C 111.1 . . ?
C12A C11A H11D 111.1 . . ?
C10A C11A H11D 111.1 . . ?
H11C C11A H11D 109.1 . . ?
C11A C12A C13A 106.4(14) . . ?
C11A C12A H12C 110.5 . . ?
C13A C12A H12C 110.5 . . ?
C11A C12A H12D 110.5 . . ?
C13A C12A H12D 110.5 . . ?
H12C C12A H12D 108.6 . . ?
C14 C13A C12A 105.3(15) . . ?
C14 C13A C9 124.3(13) . . ?
C12A C13A C9 130.1(16) . . ?
C9 C15A H15D 109.5 . . ?
C9 C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C9 C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C13A C14 N2 130.4(10) . . ?
N2 C14 C13 122.1(7) . . ?
N2 C14 C15 125.8(10) . . ?
C13 C14 C15 112.1(10) . . ?
C13A C14 C10A 118.3(13) . . ?
N2 C14 C10A 111.2(11) . . ?
C22 C16 C17 120.8(7) . . ?
C22 C16 N2 120.6(7) . . ?
C17 C16 N2 118.4(7) . . ?
C19 C17 C16 119.6(7) . . ?
C19 C17 C18 120.4(7) . . ?
C16 C17 C18 120.0(7) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 C20 120.6(8) . . ?
C17 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C21 C20 C19 119.4(8) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C20 C21 C22 121.6(8) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C21 C22 C16 118.0(8) . . ?
C21 C22 C23 120.3(7) . . ?
C16 C22 C23 121.7(8) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C2_2 C1_2 H1A_2 109.5 . . ?
C2_2 C1_2 H1B_2 109.5 . . ?
H1A_2 C1_2 H1B_2 109.5 . . ?
C2_2 C1_2 H1C_2 109.5 . . ?
H1A_2 C1_2 H1C_2 109.5 . . ?
H1B_2 C1_2 H1C_2 109.5 . . ?
C14_2 N1_2 C7_2 118.2(6) . . ?
C14_2 N1_2 Mg1 122.5(5) . . ?
C7_2 N1_2 Mg1 119.2(4) . . ?
C3_2 C2_2 C7_2 119.3(7) . . ?
C3_2 C2_2 C1_2 120.5(7) . . ?
C7_2 C2_2 C1_2 120.2(7) . . ?
C9_2 N2_2 C18_2 117.5(6) . . ?
C9_2 N2_2 Mg1 120.8(5) . . ?
C18_2 N2_2 Mg1 121.7(4) . . ?
C2_2 C3_2 C4_2 121.8(7) . . ?
C2_2 C3_2 H3_2 119.1 . . ?
C4_2 C3_2 H3_2 119.1 . . ?
C3_2 C4_2 C5_2 118.2(7) . . ?
C3_2 C4_2 H4_2 120.9 . . ?
C5_2 C4_2 H4_2 120.9 . . ?
C6_2 C5_2 C4_2 122.3(7) . . ?
C6_2 C5_2 H5_2 118.9 . . ?
C4_2 C5_2 H5_2 118.9 . . ?
C5_2 C6_2 C7_2 118.7(7) . . ?
C5_2 C6_2 C8_2 121.3(7) . . ?
C7_2 C6_2 C8_2 120.0(7) . . ?
C2_2 C7_2 C6_2 119.6(7) . . ?
C2_2 C7_2 N1_2 120.7(6) . . ?
C6_2 C7_2 N1_2 119.6(7) . . ?
C6_2 C8_2 H8A_2 109.5 . . ?
C6_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
C6_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
N2_2 C9_2 C13_2 126.2(8) . . ?
N2_2 C9_2 C10_2 120.9(7) . . ?
C13_2 C9_2 C10_2 112.7(8) . . ?
N2_2 C9_2 C13A_2 126.6(11) . . ?
N2_2 C9_2 C15A_2 124.0(6) . . ?
C13A_2 C9_2 C15A_2 109.4(11) . . ?
C9_2 C10_2 C11_2 101.7(8) . . ?
C9_2 C10_2 H10A_2 111.4 . . ?
C11_2 C10_2 H10A_2 111.4 . . ?
C9_2 C10_2 H10B_2 111.4 . . ?
C11_2 C10_2 H10B_2 111.4 . . ?
H10A_2 C10_2 H10B_2 109.3 . . ?
C12_2 C11_2 C10_2 109.8(9) . . ?
C12_2 C11_2 H11A_2 109.7 . . ?
C10_2 C11_2 H11A_2 109.7 . . ?
C12_2 C11_2 H11B_2 109.7 . . ?
C10_2 C11_2 H11B_2 109.7 . . ?
H11A_2 C11_2 H11B_2 108.2 . . ?
C11_2 C12_2 C13_2 102.3(10) . . ?
C11_2 C12_2 H12A_2 111.3 . . ?
C13_2 C12_2 H12A_2 111.3 . . ?
C11_2 C12_2 H12B_2 111.3 . . ?
C13_2 C12_2 H12B_2 111.3 . . ?
H12A_2 C12_2 H12B_2 109.2 . . ?
C9_2 C13_2 C14_2 128.9(9) . . ?
C9_2 C13_2 C12_2 109.4(11) . . ?
C14_2 C13_2 C12_2 121.6(12) . . ?
C14_2 C15_2 H15A_2 109.5 . . ?
C14_2 C15_2 H15B_2 109.5 . . ?
H15A_2 C15_2 H15B_2 109.5 . . ?
C14_2 C15_2 H15C_2 109.5 . . ?
H15A_2 C15_2 H15C_2 109.5 . . ?
H15B_2 C15_2 H15C_2 109.5 . . ?
C14_2 C10A_2 C11A_2 100.5(15) . . ?
C14_2 C10A_2 H10C_2 111.7 . . ?
C11A_2 C10A_2 H10C_2 111.7 . . ?
C14_2 C10A_2 H10D_2 111.7 . . ?
C11A_2 C10A_2 H10D_2 111.7 . . ?
H10C_2 C10A_2 H10D_2 109.4 . . ?
C10A_2 C11A_2 C12A_2 108.1(19) . . ?
C10A_2 C11A_2 H11C_2 110.1 . . ?
C12A_2 C11A_2 H11C_2 110.1 . . ?
C10A_2 C11A_2 H11D_2 110.1 . . ?
C12A_2 C11A_2 H11D_2 110.1 . . ?
H11C_2 C11A_2 H11D_2 108.4 . . ?
C13A_2 C12A_2 C11A_2 100.2(19) . . ?
C13A_2 C12A_2 H12C_2 111.7 . . ?
C11A_2 C12A_2 H12C_2 111.7 . . ?
C13A_2 C12A_2 H12D_2 111.7 . . ?
C11A_2 C12A_2 H12D_2 111.7 . . ?
H12C_2 C12A_2 H12D_2 109.5 . . ?
C14_2 C13A_2 C9_2 123(2) . . ?
C14_2 C13A_2 C12A_2 109(2) . . ?
C9_2 C13A_2 C12A_2 128(2) . . ?
C9_2 C15A_2 H15D_2 109.5 . . ?
C9_2 C15A_2 H15E_2 109.5 . . ?
H15D_2 C15A_2 H15E_2 109.5 . . ?
C9_2 C15A_2 H15F_2 109.5 . . ?
H15D_2 C15A_2 H15F_2 109.5 . . ?
H15E_2 C15A_2 H15F_2 109.5 . . ?
N1_2 C14_2 C13A_2 127.8(13) . . ?
N1_2 C14_2 C13_2 122.7(8) . . ?
N1_2 C14_2 C10A_2 118.9(14) . . ?
C13A_2 C14_2 C10A_2 112.9(16) . . ?
N1_2 C14_2 C15_2 120.3(8) . . ?
C13_2 C14_2 C15_2 117.0(9) . . ?
C17_2 C16_2 H16A_2 109.5 . . ?
C17_2 C16_2 H16B_2 109.5 . . ?
H16A_2 C16_2 H16B_2 109.5 . . ?
C17_2 C16_2 H16C_2 109.5 . . ?
H16A_2 C16_2 H16C_2 109.5 . . ?
H16B_2 C16_2 H16C_2 109.5 . . ?
C18_2 C17_2 C22_2 117.5(7) . . ?
C18_2 C17_2 C16_2 122.0(7) . . ?
C22_2 C17_2 C16_2 120.5(7) . . ?
C19_2 C18_2 C17_2 121.7(7) . . ?
C19_2 C18_2 N2_2 120.2(6) . . ?
C17_2 C18_2 N2_2 117.9(6) . . ?
C18_2 C19_2 C20_2 118.2(7) . . ?
C18_2 C19_2 C23_2 121.0(7) . . ?
C20_2 C19_2 C23_2 120.8(7) . . ?
C21_2 C20_2 C19_2 121.0(7) . . ?
C21_2 C20_2 H20_2 119.5 . . ?
C19_2 C20_2 H20_2 119.5 . . ?
C22_2 C21_2 C20_2 119.8(7) . . ?
C22_2 C21_2 H21_2 120.1 . . ?
C20_2 C21_2 H21_2 120.1 . . ?
C21_2 C22_2 C17_2 121.8(7) . . ?
C21_2 C22_2 H22_2 119.1 . . ?
C17_2 C22_2 H22_2 119.1 . . ?
C19_2 C23_2 H23A_2 109.5 . . ?
C19_2 C23_2 H23B_2 109.5 . . ?
H23A_2 C23_2 H23B_2 109.5 . . ?
C19_2 C23_2 H23C_2 109.5 . . ?
H23A_2 C23_2 H23C_2 109.5 . . ?
H23B_2 C23_2 H23C_2 109.5 . . ?
C2_3 C1_3 H1A_3 109.5 . . ?
C2_3 C1_3 H1B_3 109.5 . . ?
H1A_3 C1_3 H1B_3 109.5 . . ?
C2_3 C1_3 H1C_3 109.5 . . ?
H1A_3 C1_3 H1C_3 109.5 . . ?
H1B_3 C1_3 H1C_3 109.5 . . ?
C3_3 O1_3 C2_3 110.4(8) . . ?
C3_3 O1_3 Mg2 132.1(7) . . ?
C2_3 O1_3 Mg2 117.4(6) . . ?
C1_3 C2_3 O1_3 113.1(10) . . ?
C1_3 C2_3 H2A_3 108.9 . . ?
O1_3 C2_3 H2A_3 108.9 . . ?
C1_3 C2_3 H2AB_3 108.9 . . ?
O1_3 C2_3 H2AB_3 108.9 . . ?
H2A_3 C2_3 H2AB_3 107.8 . . ?
O1_3 C3_3 C4_3 106.0(10) . . ?
O1_3 C3_3 H3A_3 110.5 . . ?
C4_3 C3_3 H3A_3 110.5 . . ?
O1_3 C3_3 H3AB_3 110.5 . . ?
C4_3 C3_3 H3AB_3 110.5 . . ?
H3A_3 C3_3 H3AB_3 108.7 . . ?
C3_3 C4_3 H4A_3 109.5 . . ?
C3_3 C4_3 H4B_3 109.5 . . ?
H4A_3 C4_3 H4B_3 109.5 . . ?
C3_3 C4_3 H4C_3 109.5 . . ?
H4A_3 C4_3 H4C_3 109.5 . . ?
H4B_3 C4_3 H4C_3 109.5 . . ?
C2A_3 C1A_3 H1AA_3 109.5 . . ?
C2A_3 C1A_3 H1AB_3 109.5 . . ?
H1AA_3 C1A_3 H1AB_3 109.5 . . ?
C2A_3 C1A_3 H1AC_3 109.5 . . ?
H1AA_3 C1A_3 H1AC_3 109.5 . . ?
H1AB_3 C1A_3 H1AC_3 109.5 . . ?
C2A_3 O1A_3 C3A_3 108.9(17) . . ?
C2A_3 O1A_3 Mg2 141.2(13) . . ?
C3A_3 O1A_3 Mg2 109.8(14) . . ?
O1A_3 C2A_3 C1A_3 106.6(19) . . ?
O1A_3 C2A_3 H2AA_3 110.4 . . ?
C1A_3 C2A_3 H2AA_3 110.4 . . ?
O1A_3 C2A_3 H2AC_3 110.4 . . ?
C1A_3 C2A_3 H2AC_3 110.4 . . ?
H2AA_3 C2A_3 H2AC_3 108.6 . . ?
C4A_3 C3A_3 O1A_3 116.8(19) . . ?
C4A_3 C3A_3 H3AA_3 108.1 . . ?
O1A_3 C3A_3 H3AA_3 108.1 . . ?
C4A_3 C3A_3 H3AC_3 108.1 . . ?
O1A_3 C3A_3 H3AC_3 108.1 . . ?
H3AA_3 C3A_3 H3AC_3 107.3 . . ?
C3A_3 C4A_3 H4AA_3 109.5 . . ?
C3A_3 C4A_3 H4AB_3 109.5 . . ?
H4AA_3 C4A_3 H4AB_3 109.5 . . ?
C3A_3 C4A_3 H4AC_3 109.5 . . ?
H4AA_3 C4A_3 H4AC_3 109.5 . . ?
H4AB_3 C4A_3 H4AC_3 109.5 . . ?
C2_4 C1_4 H1A_4 109.5 . . ?
C2_4 C1_4 H1B_4 109.5 . . ?
H1A_4 C1_4 H1B_4 109.5 . . ?
C2_4 C1_4 H1C_4 109.5 . . ?
H1A_4 C1_4 H1C_4 109.5 . . ?
H1B_4 C1_4 H1C_4 109.5 . . ?
C2_4 O1_4 C3_4 112.1(6) . . ?
C2_4 O1_4 Mg1 126.7(5) . . ?
C3_4 O1_4 Mg1 121.0(5) . . ?
O1_4 C2_4 C1_4 109.9(7) . . ?
O1_4 C2_4 H2A_4 109.7 . . ?
C1_4 C2_4 H2A_4 109.7 . . ?
O1_4 C2_4 H2B_4 109.7 . . ?
C1_4 C2_4 H2B_4 109.7 . . ?
H2A_4 C2_4 H2B_4 108.2 . . ?
C4_4 C3_4 O1_4 113.2(7) . . ?
C4_4 C3_4 H3A_4 108.9 . . ?
O1_4 C3_4 H3A_4 108.9 . . ?
C4_4 C3_4 H3AB_4 108.9 . . ?
O1_4 C3_4 H3AB_4 108.9 . . ?
H3A_4 C3_4 H3AB_4 107.8 . . ?
C3_4 C4_4 H4A_4 109.5 . . ?
C3_4 C4_4 H4B_4 109.5 . . ?
H4A_4 C4_4 H4B_4 109.5 . . ?
C3_4 C4_4 H4C_4 109.5 . . ?
H4A_4 C4_4 H4C_4 109.5 . . ?
H4B_4 C4_4 H4C_4 109.5 . . ?
C2A_4 C1A_4 H1AA_4 109.5 . . ?
C2A_4 C1A_4 H1AB_4 109.4 . . ?
H1AA_4 C1A_4 H1AB_4 109.5 . . ?
C2A_4 C1A_4 H1AC_4 109.5 . . ?
H1AA_4 C1A_4 H1AC_4 109.5 . . ?
H1AB_4 C1A_4 H1AC_4 109.5 . . ?
C2A_4 O1A_4 C3A_4 122(3) . . ?
C2A_4 O1A_4 Mg1 87(3) . . ?
C3A_4 O1A_4 Mg1 104(2) . . ?
O1A_4 C2A_4 C1A_4 121(3) . . ?
O1A_4 C2A_4 Mg1 57.2(19) . . ?
C1A_4 C2A_4 Mg1 145(6) . . ?
O1A_4 C2A_4 H2AA_4 107.1 . . ?
C1A_4 C2A_4 H2AA_4 107.1 . . ?
Mg1 C2A_4 H2AA_4 52.2 . . ?
O1A_4 C2A_4 H2AB_4 107.1 . . ?
C1A_4 C2A_4 H2AB_4 107.1 . . ?
Mg1 C2A_4 H2AB_4 106.3 . . ?
H2AA_4 C2A_4 H2AB_4 106.8 . . ?
O1A_4 C3A_4 C4A_4 116(3) . . ?
O1A_4 C3A_4 Mg1 45.5(16) . . ?
C4A_4 C3A_4 Mg1 152(4) . . ?
O1A_4 C3A_4 H3AA_4 108.4 . . ?
C4A_4 C3A_4 H3AA_4 108.4 . . ?
Mg1 C3A_4 H3AA_4 69.7 . . ?
O1A_4 C3A_4 H3AC_4 108.4 . . ?
C4A_4 C3A_4 H3AC_4 108.4 . . ?
Mg1 C3A_4 H3AC_4 98.0 . . ?
H3AA_4 C3A_4 H3AC_4 107.4 . . ?
C3A_4 C4A_4 H4AA_4 109.5 . . ?
C3A_4 C4A_4 H4AB_4 109.5 . . ?
H4AA_4 C4A_4 H4AB_4 109.5 . . ?
C3A_4 C4A_4 H4AC_4 109.5 . . ?
H4AA_4 C4A_4 H4AC_4 109.5 . . ?
H4AB_4 C4A_4 H4AC_4 109.5 . . ?

_refine_diff_density_max         2.063
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.116



####################################################################### 
# 
# 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 1845330'
loop_
_audit_author_name
_audit_author_address
'Mengtao MA'
;Nanjing Forestry University
China
;
_audit_update_record             
;
2018-05-25 deposited with the CCDC.	2020-09-30 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 H33 Mg N2'
_chemical_formula_sum            'C26 H33 Mg N2'
_chemical_formula_weight         397.85

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/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.804(2)
_cell_length_b                   20.974(4)
_cell_length_c                   18.209(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.196(5)
_cell_angle_gamma                90
_cell_volume                     4851.4(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    8251
_cell_measurement_theta_min      2.255
_cell_measurement_theta_max      24.4565

_exptl_crystal_description       block
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.089
_exptl_crystal_F_000             1720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.086
_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            31665
_diffrn_reflns_av_unetI/netI     0.0754
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.841
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_full        25.026
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             8564
_reflns_number_gt                4695
_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)+(0.1238P)²+4.0688P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0041(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8490
_refine_ls_number_parameters     538
_refine_ls_number_restraints     1166
_refine_ls_R_factor_all          0.1621
_refine_ls_R_factor_gt           0.0909
_refine_ls_wR_factor_ref         0.2752
_refine_ls_wR_factor_gt          0.2341
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.136
_refine_ls_shift/su_max          0.052
_refine_ls_shift/su_mean         0.002

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 0.62938(11) 0.25277(7) 0.59207(8) 0.0462(4) Uani 1 1 d . . . . .
C1 C 0.2984(4) 0.2643(3) 0.6370(3) 0.0750(15) Uani 1 1 d . U . . .
H1A H 0.3094 0.3077 0.6562 0.113 Uiso 1 1 calc R U . . .
H1B H 0.2647 0.2386 0.6723 0.113 Uiso 1 1 calc R U . . .
H1C H 0.2530 0.2655 0.5895 0.113 Uiso 1 1 calc R U . . .
N1 N 0.4808(3) 0.2735(2) 0.61144(19) 0.0528(10) Uani 1 1 d . . . . .
N3 N 0.9134(3) 0.31530(16) 0.48972(18) 0.0412(9) Uani 1 1 d . . . . .
C3 C 0.4143(4) 0.1691(3) 0.6321(3) 0.0665(12) Uani 1 1 d . U . . .
Mg2 Mg 0.81138(11) 0.31907(6) 0.56674(7) 0.0416(4) Uani 1 1 d . . . . .
C2 C 0.4033(4) 0.2350(3) 0.6262(3) 0.0611(11) Uani 1 1 d . U . . .
N2 N 0.5997(3) 0.16181(18) 0.61712(19) 0.0530(10) Uani 1 1 d . . . . .
C7 C 0.3182(6) 0.0665(3) 0.6292(4) 0.1031(16) Uani 1 1 d . U . . .
H7A H 0.2540 0.0446 0.6413 0.124 Uiso 1 1 calc R U . . .
H7B H 0.3233 0.0593 0.5760 0.124 Uiso 1 1 calc R U . . .
C6 C 0.4084(5) 0.0393(3) 0.6723(4) 0.0976(17) Uani 1 1 d . U . . .
H6A H 0.4060 -0.0076 0.6664 0.117 Uiso 1 1 calc R U . . .
H6B H 0.4053 0.0490 0.7252 0.117 Uiso 1 1 calc R U . . .
C5 C 0.5151(5) 0.0647(3) 0.6500(3) 0.0755(13) Uani 1 1 d . U . . .
H5A H 0.5718 0.0574 0.6913 0.091 Uiso 1 1 calc R U . . .
H5B H 0.5329 0.0407 0.6065 0.091 Uiso 1 1 calc R U . . .
N4 N 0.9160(3) 0.37759(16) 0.62641(18) 0.0429(9) Uani 1 1 d . . . . .
C4 C 0.5089(5) 0.1348(2) 0.6319(3) 0.0644(11) Uani 1 1 d . U . . .
C8 C 0.3084(5) 0.1339(3) 0.6423(4) 0.0904(14) Uani 1 1 d . U . . .
H8A H 0.2912 0.1409 0.6932 0.108 Uiso 1 1 calc R U . . .
H8B H 0.2504 0.1516 0.6072 0.108 Uiso 1 1 calc R U . . .
C9 C 0.4663(4) 0.3414(2) 0.6127(3) 0.0559(11) Uani 1 1 d . U . . .
C10 C 0.4266(4) 0.3748(3) 0.5485(3) 0.0610(12) Uani 1 1 d . U . . .
C11 C 0.4217(4) 0.4408(3) 0.5510(3) 0.0654(12) Uani 1 1 d . U . . .
H11 H 0.3945 0.4635 0.5077 0.079 Uiso 1 1 calc R U . . .
C12 C 0.4550(4) 0.4741(3) 0.6146(3) 0.0684(13) Uani 1 1 d . U . . .
C14 C 0.5008(4) 0.3750(3) 0.6779(3) 0.0587(11) Uani 1 1 d . U . . .
C13 C 0.4946(4) 0.4410(3) 0.6767(3) 0.0650(12) Uani 1 1 d . U . . .
H13 H 0.5188 0.4640 0.7204 0.078 Uiso 1 1 calc R U . . .
C15 C 0.5465(5) 0.3396(3) 0.7461(3) 0.0741(15) Uani 1 1 d . U . . .
H15A H 0.4970 0.3065 0.7578 0.111 Uiso 1 1 calc R U . . .
H15B H 0.5594 0.3694 0.7877 0.111 Uiso 1 1 calc R U . . .
H15C H 0.6131 0.3196 0.7373 0.111 Uiso 1 1 calc R U . . .
C16 C 0.3912(5) 0.3384(3) 0.4782(3) 0.0791(16) Uani 1 1 d . U . . .
H16A H 0.3547 0.3674 0.4413 0.119 Uiso 1 1 calc R U . . .
H16B H 0.3433 0.3041 0.4887 0.119 Uiso 1 1 calc R U . . .
H16C H 0.4527 0.3200 0.4589 0.119 Uiso 1 1 calc R U . . .
C19 C 0.7675(5) 0.1256(2) 0.6833(3) 0.0707(13) Uani 1 1 d . U . . .
C18 C 0.6930(5) 0.1246(2) 0.6195(3) 0.0667(12) Uani 1 1 d . U . . .
C17 C 0.4467(5) 0.5456(3) 0.6168(4) 0.0866(17) Uani 1 1 d . U . . .
H17A H 0.4182 0.5614 0.5677 0.130 Uiso 1 1 calc R U . . .
H17B H 0.5166 0.5640 0.6312 0.130 Uiso 1 1 calc R U . . .
H17C H 0.3997 0.5580 0.6529 0.130 Uiso 1 1 calc R U . . .
C20 C 0.8638(6) 0.0939(3) 0.6815(4) 0.0865(15) Uani 1 1 d . U . . .
H20 H 0.9145 0.0940 0.7243 0.104 Uiso 1 1 calc R U . . .
C21 C 0.8860(6) 0.0626(3) 0.6187(4) 0.0881(15) Uani 1 1 d . U . . .
C22 C 0.8127(6) 0.0623(3) 0.5574(4) 0.0864(14) Uani 1 1 d . U . . .
H22 H 0.8278 0.0395 0.5148 0.104 Uiso 1 1 calc R U . . .
C23 C 0.7174(5) 0.0938(2) 0.5547(3) 0.0742(13) Uani 1 1 d . U . . .
C24 C 0.6399(6) 0.0959(3) 0.4850(3) 0.0906(18) Uani 1 1 d . U . . .
H24A H 0.6327 0.1400 0.4670 0.136 Uiso 1 1 calc R U . . .
H24B H 0.5713 0.0802 0.4956 0.136 Uiso 1 1 calc R U . . .
H24C H 0.6655 0.0690 0.4470 0.136 Uiso 1 1 calc R U . . .
C25 C 0.9913(7) 0.0282(4) 0.6180(5) 0.135(3) Uani 1 1 d . U . . .
H25A H 1.0123 0.0301 0.5681 0.203 Uiso 1 1 calc R U . . .
H25B H 0.9839 -0.0164 0.6324 0.203 Uiso 1 1 calc R U . . .
H25C H 1.0451 0.0490 0.6530 0.203 Uiso 1 1 calc R U . . .
C26 C 0.7445(5) 0.1597(3) 0.7518(3) 0.0768(16) Uani 1 1 d . U . . .
H26A H 0.7428 0.2057 0.7428 0.115 Uiso 1 1 calc R U . . .
H26B H 0.7996 0.1499 0.7926 0.115 Uiso 1 1 calc R U . . .
H26C H 0.6762 0.1457 0.7649 0.115 Uiso 1 1 calc R U . . .
C27 C 1.0517(4) 0.3440(3) 0.4148(3) 0.0635(13) Uani 1 1 d . U . . .
H27A H 1.0298 0.3037 0.3903 0.095 Uiso 1 1 calc R U . . .
H27B H 1.1280 0.3435 0.4293 0.095 Uiso 1 1 calc R U . . .
H27C H 1.0332 0.3795 0.3806 0.095 Uiso 1 1 calc R U . . .
C28 C 0.9963(4) 0.3522(2) 0.4829(2) 0.0452(10) Uani 1 1 d . U . . .
C29 C 1.0350(3) 0.3987(2) 0.5352(2) 0.0443(10) Uani 1 1 d . U . . .
C30 C 1.0017(3) 0.4064(2) 0.6054(2) 0.0442(10) Uani 1 1 d . U . . .
C31 C 1.0654(4) 0.4471(2) 0.6633(3) 0.0534(11) Uani 1 1 d . U . . .
H31A H 1.0784 0.4224 0.7099 0.064 Uiso 1 1 calc R U . . .
H31B H 1.0231 0.4850 0.6731 0.064 Uiso 1 1 calc R U . . .
C32 C 1.1716(4) 0.4699(2) 0.6422(3) 0.0564(11) Uani 1 1 d . U . . .
H32A H 1.2015 0.5033 0.6770 0.068 Uiso 1 1 calc R U . . .
H32B H 1.2219 0.4338 0.6447 0.068 Uiso 1 1 calc R U . . .
C33 C 1.1535(4) 0.4961(2) 0.5644(3) 0.0551(11) Uani 1 1 d . U . . .
H33A H 1.0969 0.5285 0.5605 0.066 Uiso 1 1 calc R U . . .
H33B H 1.2186 0.5166 0.5517 0.066 Uiso 1 1 calc R U . . .
C34 C 1.1228(4) 0.4419(2) 0.5122(3) 0.0552(11) Uani 1 1 d . U . . .
H34A H 1.1859 0.4155 0.5082 0.066 Uiso 1 1 calc R U . . .
H34B H 1.0991 0.4596 0.4625 0.066 Uiso 1 1 calc R U . . .
C35 C 0.8922(4) 0.3826(2) 0.7008(2) 0.0498(10) Uani 1 1 d . U . . .
C36 C 0.9290(4) 0.3351(2) 0.7518(3) 0.0588(11) Uani 1 1 d . U . . .
C37 C 0.9004(5) 0.3386(3) 0.8231(3) 0.0697(13) Uani 1 1 d . U . . .
H37 H 0.9256 0.3069 0.8582 0.084 Uiso 1 1 calc R U . . .
C38 C 0.8371(5) 0.3861(3) 0.8442(3) 0.0757(14) Uani 1 1 d . U . . .
C39 C 0.8000(5) 0.4313(3) 0.7929(3) 0.0708(13) Uani 1 1 d . U . . .
H39 H 0.7558 0.4643 0.8071 0.085 Uiso 1 1 calc R U . . .
C40 C 0.8249(4) 0.4303(2) 0.7213(3) 0.0578(11) Uani 1 1 d . U . . .
C41 C 0.7799(4) 0.4801(2) 0.6667(3) 0.0659(14) Uani 1 1 d . U . . .
H41A H 0.8372 0.5059 0.6514 0.099 Uiso 1 1 calc R U . . .
H41B H 0.7315 0.5075 0.6899 0.099 Uiso 1 1 calc R U . . .
H41C H 0.7418 0.4591 0.6233 0.099 Uiso 1 1 calc R U . . .
C42 C 0.9958(4) 0.2813(3) 0.7289(3) 0.0683(14) Uani 1 1 d . U . . .
H42A H 0.9524 0.2530 0.6948 0.102 Uiso 1 1 calc R U . . .
H42B H 1.0251 0.2572 0.7728 0.102 Uiso 1 1 calc R U . . .
H42C H 1.0533 0.2986 0.7042 0.102 Uiso 1 1 calc R U . . .
C43 C 0.8052(7) 0.3878(4) 0.9231(3) 0.117(2) Uani 1 1 d . U . . .
H43A H 0.7984 0.4322 0.9386 0.176 Uiso 1 1 calc R U . . .
H43B H 0.8593 0.3664 0.9573 0.176 Uiso 1 1 calc R U . . .
H43C H 0.7377 0.3658 0.9235 0.176 Uiso 1 1 calc R U . . .
C44 C 0.8886(3) 0.2625(2) 0.4408(2) 0.0439(10) Uani 1 1 d . U . . .
C45 C 0.8063(4) 0.2672(2) 0.3832(2) 0.0513(10) Uani 1 1 d . U . . .
C46 C 0.7768(4) 0.2135(3) 0.3424(3) 0.0603(12) Uani 1 1 d . U . . .
H46 H 0.7208 0.2165 0.3030 0.072 Uiso 1 1 calc R U . . .
C47 C 0.8261(4) 0.1555(2) 0.3567(3) 0.0599(12) Uani 1 1 d . U . . .
C48 C 0.9070(4) 0.1522(2) 0.4133(3) 0.0589(11) Uani 1 1 d . U . . .
H48 H 0.9422 0.1127 0.4232 0.071 Uiso 1 1 calc R U . . .
C49 C 0.9389(4) 0.2042(2) 0.4563(3) 0.0537(11) Uani 1 1 d . U . . .
C50 C 1.0276(5) 0.1982(3) 0.5195(3) 0.0781(16) Uani 1 1 d . U . . .
H50A H 1.0556 0.1547 0.5209 0.117 Uiso 1 1 calc R U . . .
H50B H 1.0009 0.2077 0.5664 0.117 Uiso 1 1 calc R U . . .
H50C H 1.0838 0.2284 0.5120 0.117 Uiso 1 1 calc R U . . .
C51 C 0.7905(5) 0.0979(3) 0.3106(3) 0.0843(17) Uani 1 1 d . U . . .
H51A H 0.7150 0.1013 0.2937 0.126 Uiso 1 1 calc R U . . .
H51B H 0.8040 0.0592 0.3405 0.126 Uiso 1 1 calc R U . . .
H51C H 0.8295 0.0957 0.2676 0.126 Uiso 1 1 calc R U . . .
C52 C 0.7516(5) 0.3294(3) 0.3671(3) 0.0757(16) Uani 1 1 d . U . . .
H52A H 0.8035 0.3621 0.3586 0.113 Uiso 1 1 calc R U . . .
H52B H 0.7156 0.3419 0.4093 0.113 Uiso 1 1 calc R U . . .
H52C H 0.7000 0.3252 0.3229 0.113 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 2.009(4) . ?
Mg1 N1 2.025(4) . ?
Mg1 Mg2 2.801(2) . ?
Mg1 C18 2.836(5) . ?
Mg1 C9 2.855(5) . ?
C1 C2 1.513(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
N1 C2 1.332(6) . ?
N1 C9 1.437(6) . ?
N3 C28 1.332(5) . ?
N3 C44 1.432(5) . ?
N3 Mg2 2.034(4) . ?
C3 C2 1.392(8) . ?
C3 C4 1.409(8) . ?
C3 C8 1.576(7) . ?
Mg2 N4 2.029(4) . ?
Mg2 C35 2.859(4) . ?
Mg2 C44 2.866(4) . ?
N2 C4 1.350(6) . ?
N2 C18 1.423(7) . ?
C7 C6 1.431(9) . ?
C7 C8 1.441(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C6 C5 1.567(8) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C5 C4 1.507(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
N4 C30 1.349(5) . ?
N4 C35 1.429(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.402(7) . ?
C9 C14 1.404(7) . ?
C10 C11 1.387(7) . ?
C10 C16 1.511(7) . ?
C11 C12 1.374(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.369(7) . ?
C12 C17 1.505(8) . ?
C14 C13 1.386(7) . ?
C14 C15 1.502(7) . ?
C13 H13 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C19 C20 1.405(8) . ?
C19 C18 1.407(8) . ?
C19 C26 1.499(8) . ?
C18 C23 1.414(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C20 C21 1.377(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.366(9) . ?
C21 C25 1.532(10) . ?
C22 C23 1.383(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.511(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 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.515(6) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.409(6) . ?
C29 C30 1.406(6) . ?
C29 C34 1.542(6) . ?
C30 C31 1.515(6) . ?
C31 C32 1.535(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.511(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.502(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C40 1.402(7) . ?
C35 C36 1.401(7) . ?
C36 C37 1.395(7) . ?
C36 C42 1.507(7) . ?
C37 C38 1.369(8) . ?
C37 H37 0.9500 . ?
C38 C39 1.374(8) . ?
C38 C43 1.542(8) . ?
C39 C40 1.380(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.505(7) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C49 1.394(6) . ?
C44 C45 1.393(6) . ?
C45 C46 1.376(7) . ?
C45 C52 1.493(7) . ?
C46 C47 1.380(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.368(7) . ?
C47 C51 1.510(7) . ?
C48 C49 1.375(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.517(7) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 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 87.45(17) . . ?
N2 Mg1 Mg2 133.94(14) . . ?
N1 Mg1 Mg2 137.85(14) . . ?
N2 Mg1 C18 28.09(16) . . ?
N1 Mg1 C18 115.34(17) . . ?
Mg2 Mg1 C18 105.86(13) . . ?
N2 Mg1 C9 115.21(16) . . ?
N1 Mg1 C9 28.23(15) . . ?
Mg2 Mg1 C9 109.62(11) . . ?
C18 Mg1 C9 142.43(16) . . ?
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 C9 119.7(4) . . ?
C2 N1 Mg1 130.2(4) . . ?
C9 N1 Mg1 110.0(3) . . ?
C28 N3 C44 120.6(3) . . ?
C28 N3 Mg2 129.0(3) . . ?
C44 N3 Mg2 110.3(3) . . ?
C2 C3 C4 125.8(5) . . ?
C2 C3 C8 113.2(5) . . ?
C4 C3 C8 120.9(5) . . ?
N4 Mg2 N3 87.42(15) . . ?
N4 Mg2 Mg1 135.98(12) . . ?
N3 Mg2 Mg1 135.52(11) . . ?
N4 Mg2 C35 27.95(14) . . ?
N3 Mg2 C35 114.32(14) . . ?
Mg1 Mg2 C35 108.08(10) . . ?
N4 Mg2 C44 114.10(14) . . ?
N3 Mg2 C44 27.94(13) . . ?
Mg1 Mg2 C44 107.68(10) . . ?
C35 Mg2 C44 138.77(14) . . ?
N1 C2 C3 123.1(5) . . ?
N1 C2 C1 118.4(5) . . ?
C3 C2 C1 118.4(5) . . ?
C4 N2 C18 120.2(4) . . ?
C4 N2 Mg1 129.5(4) . . ?
C18 N2 Mg1 110.3(3) . . ?
C6 C7 C8 112.4(6) . . ?
C6 C7 H7A 109.1 . . ?
C8 C7 H7A 109.1 . . ?
C6 C7 H7B 109.1 . . ?
C8 C7 H7B 109.1 . . ?
H7A C7 H7B 107.9 . . ?
C7 C6 C5 113.1(5) . . ?
C7 C6 H6A 108.9 . . ?
C5 C6 H6A 109.0 . . ?
C7 C6 H6B 109.0 . . ?
C5 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
C4 C5 C6 111.4(5) . . ?
C4 C5 H5A 109.3 . . ?
C6 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
C6 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
C30 N4 C35 120.9(3) . . ?
C30 N4 Mg2 128.7(3) . . ?
C35 N4 Mg2 110.3(3) . . ?
N2 C4 C3 123.2(5) . . ?
N2 C4 C5 115.5(5) . . ?
C3 C4 C5 121.3(5) . . ?
C7 C8 C3 110.3(6) . . ?
C7 C8 H8A 109.6 . . ?
C3 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
C3 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C10 C9 C14 119.8(5) . . ?
C10 C9 N1 121.1(4) . . ?
C14 C9 N1 118.9(5) . . ?
C10 C9 Mg1 114.2(3) . . ?
C14 C9 Mg1 106.3(3) . . ?
N1 C9 Mg1 41.79(19) . . ?
C11 C10 C9 119.0(5) . . ?
C11 C10 C16 121.5(5) . . ?
C9 C10 C16 119.5(5) . . ?
C12 C11 C10 121.7(5) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C13 C12 C11 118.8(5) . . ?
C13 C12 C17 120.3(5) . . ?
C11 C12 C17 120.9(5) . . ?
C13 C14 C9 118.5(5) . . ?
C13 C14 C15 121.5(5) . . ?
C9 C14 C15 120.0(5) . . ?
C12 C13 C14 122.3(5) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 H13 118.9 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C16 H16A 109.5 . . ?
C10 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C10 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C20 C19 C18 118.7(5) . . ?
C20 C19 C26 120.6(6) . . ?
C18 C19 C26 120.7(5) . . ?
C19 C18 C23 119.8(6) . . ?
C19 C18 N2 119.8(5) . . ?
C23 C18 N2 119.8(5) . . ?
C19 C18 Mg1 106.3(3) . . ?
C23 C18 Mg1 112.0(4) . . ?
N2 C18 Mg1 41.6(2) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C21 C20 C19 121.2(7) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C20 C21 C22 119.3(6) . . ?
C20 C21 C25 120.3(7) . . ?
C22 C21 C25 120.4(7) . . ?
C23 C22 C21 122.6(6) . . ?
C23 C22 H22 118.7 . . ?
C21 C22 H22 118.7 . . ?
C22 C23 C18 118.4(6) . . ?
C22 C23 C24 121.8(5) . . ?
C18 C23 C24 119.8(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 . . ?
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 . . ?
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 123.8(4) . . ?
N3 C28 C27 118.1(4) . . ?
C29 C28 C27 118.1(4) . . ?
C30 C29 C28 124.9(4) . . ?
C30 C29 C34 119.6(4) . . ?
C28 C29 C34 115.4(4) . . ?
N4 C30 C29 123.8(4) . . ?
N4 C30 C31 116.2(4) . . ?
C29 C30 C31 119.9(4) . . ?
C30 C31 C32 114.7(4) . . ?
C30 C31 H31A 108.6 . . ?
C32 C31 H31A 108.6 . . ?
C30 C31 H31B 108.6 . . ?
C32 C31 H31B 108.6 . . ?
H31A C31 H31B 107.6 . . ?
C33 C32 C31 108.1(4) . . ?
C33 C32 H32A 110.1 . . ?
C31 C32 H32A 110.1 . . ?
C33 C32 H32B 110.1 . . ?
C31 C32 H32B 110.1 . . ?
H32A C32 H32B 108.4 . . ?
C34 C33 C32 108.3(4) . . ?
C34 C33 H33A 110.0 . . ?
C32 C33 H33A 110.0 . . ?
C34 C33 H33B 110.0 . . ?
C32 C33 H33B 110.0 . . ?
H33A C33 H33B 108.4 . . ?
C33 C34 C29 114.5(4) . . ?
C33 C34 H34A 108.6 . . ?
C29 C34 H34A 108.6 . . ?
C33 C34 H34B 108.6 . . ?
C29 C34 H34B 108.6 . . ?
H34A C34 H34B 107.6 . . ?
C40 C35 C36 119.9(4) . . ?
C40 C35 N4 121.0(4) . . ?
C36 C35 N4 118.8(4) . . ?
C40 C35 Mg2 113.0(3) . . ?
C36 C35 Mg2 106.9(3) . . ?
N4 C35 Mg2 41.71(19) . . ?
C37 C36 C35 118.3(5) . . ?
C37 C36 C42 121.4(5) . . ?
C35 C36 C42 120.3(4) . . ?
C38 C37 C36 122.2(5) . . ?
C38 C37 H37 118.9 . . ?
C36 C37 H37 118.9 . . ?
C37 C38 C39 118.5(5) . . ?
C37 C38 C43 120.9(6) . . ?
C39 C38 C43 120.6(6) . . ?
C40 C39 C38 122.1(5) . . ?
C40 C39 H39 119.0 . . ?
C38 C39 H39 119.0 . . ?
C39 C40 C35 119.0(5) . . ?
C39 C40 C41 119.9(5) . . ?
C35 C40 C41 121.1(4) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C36 C42 H42A 109.5 . . ?
C36 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C36 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C49 C44 C45 120.1(4) . . ?
C49 C44 N3 119.4(4) . . ?
C45 C44 N3 120.1(4) . . ?
C49 C44 Mg2 113.4(3) . . ?
C45 C44 Mg2 105.6(3) . . ?
N3 C44 Mg2 41.72(18) . . ?
C46 C45 C44 118.7(4) . . ?
C46 C45 C52 121.3(4) . . ?
C44 C45 C52 120.1(4) . . ?
C45 C46 C47 122.0(5) . . ?
C45 C46 H46 119.0 . . ?
C47 C46 H46 119.0 . . ?
C48 C47 C46 118.2(5) . . ?
C48 C47 C51 121.7(5) . . ?
C46 C47 C51 120.1(5) . . ?
C47 C48 C49 122.1(5) . . ?
C47 C48 H48 119.0 . . ?
C49 C48 H48 119.0 . . ?
C48 C49 C44 118.9(4) . . ?
C48 C49 C50 120.4(5) . . ?
C44 C49 C50 120.7(4) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C47 C51 H51A 109.5 . . ?
C47 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C47 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C45 C52 H52A 109.5 . . ?
C45 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C45 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
C9 N1 C2 C3 -174.5(5) . . . . ?
Mg1 N1 C2 C3 1.1(7) . . . . ?
C9 N1 C2 C1 5.4(6) . . . . ?
Mg1 N1 C2 C1 -178.9(3) . . . . ?
C4 C3 C2 N1 7.5(8) . . . . ?
C8 C3 C2 N1 -174.5(4) . . . . ?
C4 C3 C2 C1 -172.5(5) . . . . ?
C8 C3 C2 C1 5.5(7) . . . . ?
C8 C7 C6 C5 -66.2(8) . . . . ?
C7 C6 C5 C4 38.6(8) . . . . ?
C18 N2 C4 C3 178.6(5) . . . . ?
Mg1 N2 C4 C3 -0.2(7) . . . . ?
C18 N2 C4 C5 -0.2(6) . . . . ?
Mg1 N2 C4 C5 -178.9(3) . . . . ?
C2 C3 C4 N2 -8.0(8) . . . . ?
C8 C3 C4 N2 174.2(5) . . . . ?
C2 C3 C4 C5 170.7(5) . . . . ?
C8 C3 C4 C5 -7.1(8) . . . . ?
C6 C5 C4 N2 175.5(4) . . . . ?
C6 C5 C4 C3 -3.3(7) . . . . ?
C6 C7 C8 C3 52.5(8) . . . . ?
C2 C3 C8 C7 165.4(5) . . . . ?
C4 C3 C8 C7 -16.5(8) . . . . ?
C2 N1 C9 C10 -91.0(5) . . . . ?
Mg1 N1 C9 C10 92.5(4) . . . . ?
C2 N1 C9 C14 94.4(5) . . . . ?
Mg1 N1 C9 C14 -82.1(4) . . . . ?
C2 N1 C9 Mg1 176.5(5) . . . . ?
C14 C9 C10 C11 -0.4(7) . . . . ?
N1 C9 C10 C11 -175.0(4) . . . . ?
Mg1 C9 C10 C11 -128.1(4) . . . . ?
C14 C9 C10 C16 179.0(4) . . . . ?
N1 C9 C10 C16 4.4(7) . . . . ?
Mg1 C9 C10 C16 51.3(5) . . . . ?
C9 C10 C11 C12 0.3(8) . . . . ?
C16 C10 C11 C12 -179.2(5) . . . . ?
C10 C11 C12 C13 0.5(8) . . . . ?
C10 C11 C12 C17 -178.6(5) . . . . ?
C10 C9 C14 C13 -0.2(7) . . . . ?
N1 C9 C14 C13 174.6(4) . . . . ?
Mg1 C9 C14 C13 131.1(4) . . . . ?
C10 C9 C14 C15 -178.0(4) . . . . ?
N1 C9 C14 C15 -3.3(6) . . . . ?
Mg1 C9 C14 C15 -46.8(5) . . . . ?
C11 C12 C13 C14 -1.1(8) . . . . ?
C17 C12 C13 C14 178.0(5) . . . . ?
C9 C14 C13 C12 0.9(7) . . . . ?
C15 C14 C13 C12 178.8(5) . . . . ?
C20 C19 C18 C23 -2.0(7) . . . . ?
C26 C19 C18 C23 178.1(5) . . . . ?
C20 C19 C18 N2 -173.3(4) . . . . ?
C26 C19 C18 N2 6.8(7) . . . . ?
C20 C19 C18 Mg1 -130.2(4) . . . . ?
C26 C19 C18 Mg1 49.9(5) . . . . ?
C4 N2 C18 C19 -98.0(6) . . . . ?
Mg1 N2 C18 C19 81.0(5) . . . . ?
C4 N2 C18 C23 90.7(6) . . . . ?
Mg1 N2 C18 C23 -90.3(5) . . . . ?
C4 N2 C18 Mg1 -179.0(5) . . . . ?
C18 C19 C20 C21 0.4(8) . . . . ?
C26 C19 C20 C21 -179.7(5) . . . . ?
C19 C20 C21 C22 -0.3(9) . . . . ?
C19 C20 C21 C25 -179.8(6) . . . . ?
C20 C21 C22 C23 1.9(9) . . . . ?
C25 C21 C22 C23 -178.6(6) . . . . ?
C21 C22 C23 C18 -3.5(9) . . . . ?
C21 C22 C23 C24 176.5(6) . . . . ?
C19 C18 C23 C22 3.5(8) . . . . ?
N2 C18 C23 C22 174.8(5) . . . . ?
Mg1 C18 C23 C22 129.0(5) . . . . ?
C19 C18 C23 C24 -176.5(5) . . . . ?
N2 C18 C23 C24 -5.2(7) . . . . ?
Mg1 C18 C23 C24 -51.0(6) . . . . ?
C44 N3 C28 C29 -170.1(4) . . . . ?
Mg2 N3 C28 C29 6.7(6) . . . . ?
C44 N3 C28 C27 10.4(6) . . . . ?
Mg2 N3 C28 C27 -172.8(3) . . . . ?
N3 C28 C29 C30 9.4(7) . . . . ?
C27 C28 C29 C30 -171.1(4) . . . . ?
N3 C28 C29 C34 -172.6(4) . . . . ?
C27 C28 C29 C34 6.9(6) . . . . ?
C35 N4 C30 C29 174.0(4) . . . . ?
Mg2 N4 C30 C29 -1.5(6) . . . . ?
C35 N4 C30 C31 -4.0(6) . . . . ?
Mg2 N4 C30 C31 -179.4(3) . . . . ?
C28 C29 C30 N4 -12.0(7) . . . . ?
C34 C29 C30 N4 170.0(4) . . . . ?
C28 C29 C30 C31 165.8(4) . . . . ?
C34 C29 C30 C31 -12.1(6) . . . . ?
N4 C30 C31 C32 170.2(4) . . . . ?
C29 C30 C31 C32 -7.8(6) . . . . ?
C30 C31 C32 C33 47.5(5) . . . . ?
C31 C32 C33 C34 -67.5(5) . . . . ?
C32 C33 C34 C29 48.9(5) . . . . ?
C30 C29 C34 C33 -9.0(6) . . . . ?
C28 C29 C34 C33 172.8(4) . . . . ?
C30 N4 C35 C40 93.2(5) . . . . ?
Mg2 N4 C35 C40 -90.6(4) . . . . ?
C30 N4 C35 C36 -93.0(5) . . . . ?
Mg2 N4 C35 C36 83.2(4) . . . . ?
C30 N4 C35 Mg2 -176.2(5) . . . . ?
C40 C35 C36 C37 -2.5(7) . . . . ?
N4 C35 C36 C37 -176.4(4) . . . . ?
Mg2 C35 C36 C37 -132.8(4) . . . . ?
C40 C35 C36 C42 176.1(4) . . . . ?
N4 C35 C36 C42 2.2(7) . . . . ?
Mg2 C35 C36 C42 45.9(5) . . . . ?
C35 C36 C37 C38 0.7(8) . . . . ?
C42 C36 C37 C38 -177.9(5) . . . . ?
C36 C37 C38 C39 0.7(9) . . . . ?
C36 C37 C38 C43 178.9(6) . . . . ?
C37 C38 C39 C40 -0.3(9) . . . . ?
C43 C38 C39 C40 -178.4(6) . . . . ?
C38 C39 C40 C35 -1.6(8) . . . . ?
C38 C39 C40 C41 178.4(5) . . . . ?
C36 C35 C40 C39 3.0(7) . . . . ?
N4 C35 C40 C39 176.7(4) . . . . ?
Mg2 C35 C40 C39 130.4(4) . . . . ?
C36 C35 C40 C41 -177.0(4) . . . . ?
N4 C35 C40 C41 -3.3(7) . . . . ?
Mg2 C35 C40 C41 -49.6(5) . . . . ?
C28 N3 C44 C49 84.2(5) . . . . ?
Mg2 N3 C44 C49 -93.1(4) . . . . ?
C28 N3 C44 C45 -103.2(5) . . . . ?
Mg2 N3 C44 C45 79.4(4) . . . . ?
C28 N3 C44 Mg2 177.3(5) . . . . ?
C49 C44 C45 C46 -0.4(7) . . . . ?
N3 C44 C45 C46 -172.9(4) . . . . ?
Mg2 C44 C45 C46 -130.1(4) . . . . ?
C49 C44 C45 C52 179.4(5) . . . . ?
N3 C44 C45 C52 6.9(7) . . . . ?
Mg2 C44 C45 C52 49.7(5) . . . . ?
C44 C45 C46 C47 0.1(7) . . . . ?
C52 C45 C46 C47 -179.7(5) . . . . ?
C45 C46 C47 C48 -0.3(8) . . . . ?
C45 C46 C47 C51 179.6(5) . . . . ?
C46 C47 C48 C49 0.9(8) . . . . ?
C51 C47 C48 C49 -179.0(5) . . . . ?
C47 C48 C49 C44 -1.2(7) . . . . ?
C47 C48 C49 C50 178.9(5) . . . . ?
C45 C44 C49 C48 1.0(7) . . . . ?
N3 C44 C49 C48 173.5(4) . . . . ?
Mg2 C44 C49 C48 127.1(4) . . . . ?
C45 C44 C49 C50 -179.1(5) . . . . ?
N3 C44 C49 C50 -6.6(7) . . . . ?
Mg2 C44 C49 C50 -53.0(6) . . . . ?

_refine_diff_density_max         1.049
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.066



####################################################################### 
# 
# 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_2b
_database_code_depnum_ccdc_archive 'CCDC 2014500'
loop_
_audit_author_name
_audit_author_address
'Mengtao MA' 'Nanjing Forestry University'
_audit_update_record             
;
2020-07-07 deposited with the CCDC.	2020-09-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H41 I Mg N2 O'
_chemical_formula_sum            'C29 H41 I Mg N2 O'
_chemical_formula_weight         584.85

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      tetragonal
_space_group_IT_number           114
_space_group_name_H-M_alt        'P -4 21 c'
_space_group_name_Hall           'P -4 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'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'

_cell_length_a                   19.5752(16)
_cell_length_b                   19.5752(16)
_cell_length_c                   15.2135(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5829.6(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    9669
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      30.5

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_F_000             2416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.143
_shelx_estimated_absorpt_T_min   0.763
_shelx_estimated_absorpt_T_max   0.804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4321
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'sealed tube'
_diffrn_measurement_method       ' Bruker D8 VENTURE'
_diffrn_detector_area_resol_mean '\f and \w scans'
_diffrn_reflns_number            38271
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.695
_diffrn_reflns_theta_max         25.048
_diffrn_reflns_theta_full        25.048
_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 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5158
_reflns_number_gt                4894
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.810
_reflns_Friedel_fraction_max     1.000
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0163P)²+7.6800P] 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 2106 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.012(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5158
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0285
_refine_ls_wR_factor_ref         0.0684
_refine_ls_wR_factor_gt          0.0671
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_restrained_S_all      1.109
_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 0.63901(2) 0.11270(2) 0.20466(3) 0.03601(10) Uani 1 1 d . . . . .
Mg1 Mg 0.71918(7) 0.01925(7) 0.28461(11) 0.0240(3) Uani 1 1 d . . . . .
N1 N 0.70952(19) -0.08423(19) 0.2772(3) 0.0261(9) Uani 1 1 d . . . . .
N2 N 0.8175(2) 0.0173(2) 0.2438(3) 0.0253(9) Uani 1 1 d . . . . .
C1 C 0.7348(3) -0.1986(2) 0.2164(4) 0.0365(12) Uani 1 1 d . . . . .
H1A H 0.689538 -0.208525 0.240738 0.055 Uiso 1 1 calc R U . . .
H1B H 0.769277 -0.225831 0.247270 0.055 Uiso 1 1 calc R U . . .
H1C H 0.735435 -0.209990 0.153709 0.055 Uiso 1 1 calc R U . . .
C2 C 0.7506(2) -0.1233(2) 0.2281(3) 0.0275(11) Uani 1 1 d . . . . .
C3 C 0.8091(2) -0.0992(2) 0.1853(3) 0.0282(11) Uani 1 1 d . . . . .
C4 C 0.8416(2) -0.0361(2) 0.2001(4) 0.0279(10) Uani 1 1 d . . . . .
C5 C 0.9129(3) -0.0375(3) 0.1598(4) 0.0369(13) Uani 1 1 d . . . . .
H5A H 0.924288 0.006790 0.132068 0.044 Uiso 1 1 calc R U . . .
H5B H 0.947950 -0.048387 0.204677 0.044 Uiso 1 1 calc R U . . .
C6 C 0.9078(3) -0.0931(3) 0.0927(5) 0.0544(17) Uani 1 1 d . . . . .
H6A H 0.952496 -0.116033 0.084952 0.065 Uiso 1 1 calc R U . . .
H6B H 0.893035 -0.074344 0.035333 0.065 Uiso 1 1 calc R U . . .
C7 C 0.8538(3) -0.1440(3) 0.1292(4) 0.0440(13) Uani 1 1 d . . . . .
H7A H 0.827287 -0.165201 0.080923 0.053 Uiso 1 1 calc R U . . .
H7B H 0.875618 -0.180357 0.164547 0.053 Uiso 1 1 calc R U . . .
C8 C 0.6590(2) -0.1173(3) 0.3300(3) 0.0275(10) Uani 1 1 d . . . . .
C9 C 0.5908(2) -0.1180(2) 0.3032(4) 0.0310(10) Uani 1 1 d . . . . .
C10 C 0.5421(3) -0.1472(3) 0.3572(4) 0.0328(12) Uani 1 1 d . . . . .
H10A H 0.495690 -0.147414 0.338875 0.039 Uiso 1 1 calc R U . . .
C11 C 0.5592(3) -0.1765(3) 0.4379(4) 0.0351(12) Uani 1 1 d . . . . .
C12 C 0.6270(3) -0.1754(3) 0.4626(4) 0.0338(13) Uani 1 1 d . . . . .
H12A H 0.639654 -0.195443 0.517106 0.041 Uiso 1 1 calc R U . . .
C13 C 0.6773(3) -0.1461(3) 0.4105(4) 0.0307(11) Uani 1 1 d . . . . .
C14 C 0.7512(3) -0.1469(3) 0.4398(4) 0.0443(14) Uani 1 1 d . . . . .
H14A H 0.753314 -0.152348 0.503724 0.066 Uiso 1 1 calc R U . . .
H14B H 0.773136 -0.103777 0.423045 0.066 Uiso 1 1 calc R U . . .
H14C H 0.775026 -0.185008 0.411427 0.066 Uiso 1 1 calc R U . . .
C15 C 0.5058(3) -0.2104(3) 0.4943(5) 0.0489(15) Uani 1 1 d . . . . .
H15A H 0.528116 -0.241217 0.536191 0.073 Uiso 1 1 calc R U . . .
H15B H 0.474558 -0.236565 0.456942 0.073 Uiso 1 1 calc R U . . .
H15C H 0.480120 -0.175469 0.526470 0.073 Uiso 1 1 calc R U . . .
C16 C 0.5710(3) -0.0892(3) 0.2147(4) 0.0426(14) Uani 1 1 d . . . . .
H16A H 0.521859 -0.095607 0.205459 0.064 Uiso 1 1 calc R U . . .
H16B H 0.596366 -0.113057 0.168439 0.064 Uiso 1 1 calc R U . . .
H16C H 0.581878 -0.040401 0.212916 0.064 Uiso 1 1 calc R U . . .
C17 C 0.8658(2) 0.0708(3) 0.2600(3) 0.0275(11) Uani 1 1 d . . . . .
C18 C 0.8715(2) 0.1266(2) 0.2038(3) 0.0279(10) Uani 1 1 d . . . . .
C19 C 0.9195(3) 0.1766(3) 0.2226(4) 0.0362(12) Uani 1 1 d . . . . .
H19A H 0.924278 0.213977 0.183198 0.043 Uiso 1 1 calc R U . . .
C20 C 0.9608(3) 0.1744(3) 0.2968(5) 0.0410(12) Uani 1 1 d . . . . .
C21 C 0.9518(3) 0.1196(3) 0.3524(4) 0.0444(15) Uani 1 1 d . . . . .
H21A H 0.978581 0.117397 0.404384 0.053 Uiso 1 1 calc R U . . .
C22 C 0.9059(3) 0.0680(3) 0.3364(4) 0.0378(13) Uani 1 1 d . . . . .
C23 C 0.8982(3) 0.0089(4) 0.3993(4) 0.0587(19) Uani 1 1 d . . . . .
H23A H 0.926948 0.016656 0.451056 0.088 Uiso 1 1 calc R U . . .
H23B H 0.912271 -0.033466 0.370127 0.088 Uiso 1 1 calc R U . . .
H23C H 0.850318 0.005086 0.417564 0.088 Uiso 1 1 calc R U . . .
C24 C 1.0136(4) 0.2285(4) 0.3133(5) 0.066(2) Uani 1 1 d . . . . .
H24A H 1.037109 0.239374 0.258194 0.099 Uiso 1 1 calc R U . . .
H24B H 1.046896 0.211727 0.356384 0.099 Uiso 1 1 calc R U . . .
H24C H 0.991374 0.269648 0.336200 0.099 Uiso 1 1 calc R U . . .
C25 C 0.8291(3) 0.1312(3) 0.1216(4) 0.0416(14) Uani 1 1 d . . . . .
H25A H 0.840955 0.172933 0.089527 0.062 Uiso 1 1 calc R U . . .
H25B H 0.780570 0.132313 0.137452 0.062 Uiso 1 1 calc R U . . .
H25C H 0.838066 0.091327 0.084431 0.062 Uiso 1 1 calc R U . . .
C26 C 0.5941(3) 0.0254(4) 0.4618(5) 0.0549(17) Uani 1 1 d . . . . .
H26A H 0.578748 0.072834 0.456551 0.082 Uiso 1 1 calc R U . . .
H26B H 0.569126 0.002838 0.509471 0.082 Uiso 1 1 calc R U . . .
H26C H 0.585502 0.001275 0.406431 0.082 Uiso 1 1 calc R U . . .
C27 C 0.6684(4) 0.0241(3) 0.4814(4) 0.0457(15) Uani 1 1 d . . . . .
H27A H 0.676983 0.050209 0.535969 0.055 Uiso 1 1 calc R U . . .
H27B H 0.682765 -0.023711 0.491696 0.055 Uiso 1 1 calc R U . . .
C28 C 0.7408(3) 0.1189(3) 0.4340(4) 0.0455(14) Uani 1 1 d . . . . .
H28A H 0.771074 0.133638 0.385345 0.055 Uiso 1 1 calc R U . . .
H28B H 0.769495 0.112753 0.486975 0.055 Uiso 1 1 calc R U . . .
C29 C 0.6889(4) 0.1744(3) 0.4515(5) 0.0500(17) Uani 1 1 d . . . . .
H29A H 0.661623 0.182207 0.398448 0.075 Uiso 1 1 calc R U . . .
H29B H 0.712613 0.216696 0.467668 0.075 Uiso 1 1 calc R U . . .
H29C H 0.658907 0.160323 0.499740 0.075 Uiso 1 1 calc R U . . .
O1 O 0.70929(19) 0.05287(18) 0.4107(2) 0.0337(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
I1 Mg1 2.6997(15) . ?
Mg1 N2 2.022(4) . ?
Mg1 O1 2.037(4) . ?
Mg1 N1 2.038(4) . ?
N1 C2 1.338(6) . ?
N1 C8 1.429(6) . ?
N2 C4 1.326(6) . ?
N2 C17 1.432(6) . ?
C1 C2 1.515(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.400(7) . ?
C3 C4 1.408(7) . ?
C3 C7 1.503(7) . ?
C4 C5 1.525(7) . ?
C5 C6 1.495(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.556(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C13 1.394(7) . ?
C8 C9 1.397(7) . ?
C9 C10 1.383(7) . ?
C9 C16 1.509(8) . ?
C10 C11 1.395(8) . ?
C10 H10A 0.9500 . ?
C11 C12 1.379(8) . ?
C11 C15 1.506(8) . ?
C12 C13 1.389(7) . ?
C12 H12A 0.9500 . ?
C13 C14 1.513(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.393(7) . ?
C17 C22 1.403(7) . ?
C18 C19 1.387(7) . ?
C18 C25 1.503(7) . ?
C19 C20 1.390(8) . ?
C19 H19A 0.9500 . ?
C20 C21 1.377(9) . ?
C20 C24 1.502(7) . ?
C21 C22 1.374(8) . ?
C21 H21A 0.9500 . ?
C22 C23 1.509(8) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
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 1.483(10) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 O1 1.454(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 O1 1.476(7) . ?
C28 C29 1.511(9) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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 O1 112.68(17) . . ?
N2 Mg1 N1 93.02(17) . . ?
O1 Mg1 N1 111.37(17) . . ?
N2 Mg1 I1 115.31(13) . . ?
O1 Mg1 I1 98.63(12) . . ?
N1 Mg1 I1 126.50(13) . . ?
C2 N1 C8 118.1(4) . . ?
C2 N1 Mg1 122.9(3) . . ?
C8 N1 Mg1 118.9(3) . . ?
C4 N2 C17 115.3(4) . . ?
C4 N2 Mg1 120.5(3) . . ?
C17 N2 Mg1 124.2(3) . . ?
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 . . ?
N1 C2 C3 124.0(4) . . ?
N1 C2 C1 119.9(4) . . ?
C3 C2 C1 116.1(4) . . ?
C2 C3 C4 126.2(5) . . ?
C2 C3 C7 123.0(5) . . ?
C4 C3 C7 109.8(4) . . ?
N2 C4 C3 127.7(4) . . ?
N2 C4 C5 122.8(4) . . ?
C3 C4 C5 109.5(4) . . ?
C6 C5 C4 103.1(5) . . ?
C6 C5 H5A 111.1 . . ?
C4 C5 H5A 111.1 . . ?
C6 C5 H5B 111.1 . . ?
C4 C5 H5B 111.1 . . ?
H5A C5 H5B 109.1 . . ?
C5 C6 C7 105.5(5) . . ?
C5 C6 H6A 110.6 . . ?
C7 C6 H6A 110.6 . . ?
C5 C6 H6B 110.6 . . ?
C7 C6 H6B 110.6 . . ?
H6A C6 H6B 108.8 . . ?
C3 C7 C6 103.0(5) . . ?
C3 C7 H7A 111.2 . . ?
C6 C7 H7A 111.2 . . ?
C3 C7 H7B 111.2 . . ?
C6 C7 H7B 111.2 . . ?
H7A C7 H7B 109.1 . . ?
C13 C8 C9 119.9(5) . . ?
C13 C8 N1 119.9(4) . . ?
C9 C8 N1 120.1(5) . . ?
C10 C9 C8 119.3(5) . . ?
C10 C9 C16 120.5(4) . . ?
C8 C9 C16 120.2(5) . . ?
C9 C10 C11 121.8(5) . . ?
C9 C10 H10A 119.1 . . ?
C11 C10 H10A 119.1 . . ?
C12 C11 C10 117.7(5) . . ?
C12 C11 C15 121.2(5) . . ?
C10 C11 C15 121.0(5) . . ?
C11 C12 C13 122.2(5) . . ?
C11 C12 H12A 118.9 . . ?
C13 C12 H12A 118.9 . . ?
C12 C13 C8 119.1(5) . . ?
C12 C13 C14 120.4(5) . . ?
C8 C13 C14 120.5(5) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C9 C16 H16A 109.5 . . ?
C9 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C9 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 119.7(5) . . ?
C18 C17 N2 121.4(4) . . ?
C22 C17 N2 118.9(4) . . ?
C19 C18 C17 118.8(5) . . ?
C19 C18 C25 120.2(5) . . ?
C17 C18 C25 120.9(4) . . ?
C18 C19 C20 122.6(5) . . ?
C18 C19 H19A 118.7 . . ?
C20 C19 H19A 118.7 . . ?
C21 C20 C19 116.7(5) . . ?
C21 C20 C24 122.3(6) . . ?
C19 C20 C24 120.9(6) . . ?
C22 C21 C20 123.2(5) . . ?
C22 C21 H21A 118.4 . . ?
C20 C21 H21A 118.4 . . ?
C21 C22 C17 118.9(5) . . ?
C21 C22 C23 121.1(5) . . ?
C17 C22 C23 120.0(5) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C18 C25 H25A 109.5 . . ?
C18 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C18 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 112.6(5) . . ?
O1 C27 H27A 109.1 . . ?
C26 C27 H27A 109.1 . . ?
O1 C27 H27B 109.1 . . ?
C26 C27 H27B 109.1 . . ?
H27A C27 H27B 107.8 . . ?
O1 C28 C29 113.0(5) . . ?
O1 C28 H28A 109.0 . . ?
C29 C28 H28A 109.0 . . ?
O1 C28 H28B 109.0 . . ?
C29 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
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 . . ?
C27 O1 C28 113.1(4) . . ?
C27 O1 Mg1 128.6(3) . . ?
C28 O1 Mg1 118.0(3) . . ?

_refine_diff_density_max         0.467
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.059



####################################################################### 
# 
# 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_111_a
_database_code_depnum_ccdc_archive 'CCDC 1845329'
loop_
_audit_author_name
_audit_author_address
'Mengtao MA'
;Nanjing Forestry University
China
;
_audit_update_record             
;
2018-05-25 deposited with the CCDC.	2020-09-30 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         'C24 H29 Mg N2'
_chemical_formula_sum            'C24 H29 Mg N2'
_chemical_formula_weight         369.80

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           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                   21.247(2)
_cell_length_b                   11.2261(13)
_cell_length_c                   20.029(2)
_cell_angle_alpha                90
_cell_angle_beta                 111.166(2)
_cell_angle_gamma                90
_cell_volume                     4455.2(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    9729
_cell_measurement_theta_min      2.1745
_cell_measurement_theta_max      31.711

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_F_000             1592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.089
_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            24380
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.056
_diffrn_reflns_theta_max         31.770
_diffrn_reflns_theta_full        25.242
_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             7598
_reflns_number_gt                5237
_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)+(0.0961P)²+3.4106P] 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         7583
_refine_ls_number_parameters     249
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0677
_refine_ls_wR_factor_ref         0.2046
_refine_ls_wR_factor_gt          0.1800
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.046
_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 0.45776(2) 0.37531(5) 0.67808(2) 0.02896(14) Uani 1 1 d . . . . .
C1 C 0.41629(14) 0.2294(3) 0.46167(14) 0.0868(10) Uani 1 1 d . . . . .
H1A H 0.3880 0.1579 0.4523 0.130 Uiso 1 1 calc R U . . .
H1B H 0.4638 0.2061 0.4756 0.130 Uiso 1 1 calc R U . . .
H1C H 0.4033 0.2784 0.4183 0.130 Uiso 1 1 calc R U . . .
N1 N 0.45573(6) 0.29700(12) 0.58597(7) 0.0340(3) Uani 1 1 d . . . . .
N2 N 0.37501(6) 0.46845(12) 0.61979(6) 0.0318(3) Uani 1 1 d . . . . .
C2 C 0.40668(9) 0.30045(19) 0.52192(9) 0.0449(4) Uani 1 1 d . . . . .
C4 C 0.29228(11) 0.3458(3) 0.43186(11) 0.0811(9) Uani 1 1 d . . . . .
H4A H 0.3089 0.3800 0.3957 0.097 Uiso 1 1 calc R U . . .
H4B H 0.2876 0.2588 0.4234 0.097 Uiso 1 1 calc R U . . .
C3 C 0.34599(8) 0.3669(2) 0.50617(8) 0.0455(4) Uani 1 1 d . . . . .
C7 C 0.27240(10) 0.5332(3) 0.52412(12) 0.0660(7) Uani 1 1 d . U . . .
H7A H 0.2872 0.6168 0.5353 0.079 Uiso 1 1 calc R U . . .
H7B H 0.2416 0.5140 0.5497 0.079 Uiso 1 1 calc R U . . .
C6 C 0.23302(12) 0.5214(4) 0.44193(16) 0.1019(13) Uani 1 1 d . U . . .
H6A H 0.1880 0.5588 0.4294 0.122 Uiso 1 1 calc R U . . .
H6B H 0.2578 0.5641 0.4158 0.122 Uiso 1 1 calc R U . . .
C5 C 0.22474(13) 0.3956(4) 0.41958(15) 0.1033(14) Uani 1 1 d . . . . .
H5A H 0.1961 0.3895 0.3683 0.124 Uiso 1 1 calc R U . . .
H5B H 0.2027 0.3508 0.4477 0.124 Uiso 1 1 calc R U . . .
C8 C 0.33401(7) 0.45189(17) 0.55168(8) 0.0389(4) Uani 1 1 d . . . . .
C9 C 0.36264(8) 0.56373(16) 0.66064(9) 0.0399(4) Uani 1 1 d . . . . .
C10 C 0.32650(10) 0.5418(2) 0.70620(11) 0.0524(5) Uani 1 1 d . . . . .
C11 C 0.31745(14) 0.6353(3) 0.74712(14) 0.0758(8) Uani 1 1 d . . . . .
H11 H 0.2919 0.6223 0.7768 0.091 Uiso 1 1 calc R U . . .
C12 C 0.34444(17) 0.7459(3) 0.74599(15) 0.0824(9) Uani 1 1 d . . . . .
H12 H 0.3373 0.8086 0.7744 0.099 Uiso 1 1 calc R U . . .
C13 C 0.38210(16) 0.7656(2) 0.70321(14) 0.0736(7) Uani 1 1 d . . . . .
H13 H 0.4015 0.8419 0.7032 0.088 Uiso 1 1 calc R U . . .
C14 C 0.39197(12) 0.67549(17) 0.66010(11) 0.0532(5) Uani 1 1 d . . . . .
C15 C 0.43425(17) 0.6973(2) 0.61464(16) 0.0736(7) Uani 1 1 d . . . . .
H15A H 0.4049 0.7009 0.5641 0.110 Uiso 1 1 calc R U . . .
H15B H 0.4668 0.6322 0.6217 0.110 Uiso 1 1 calc R U . . .
H15C H 0.4585 0.7729 0.6286 0.110 Uiso 1 1 calc R U . . .
C16 C 0.29919(12) 0.4196(2) 0.71004(14) 0.0685(7) Uani 1 1 d . . . . .
H16A H 0.2693 0.3950 0.6621 0.103 Uiso 1 1 calc R U . . .
H16B H 0.2738 0.4210 0.7423 0.103 Uiso 1 1 calc R U . . .
H16C H 0.3367 0.3630 0.7282 0.103 Uiso 1 1 calc R U . . .
C17 C 0.51598(9) 0.22929(16) 0.59759(10) 0.0426(4) Uani 1 1 d . . . . .
C18 C 0.51830(14) 0.11014(19) 0.6177(2) 0.0850(10) Uani 1 1 d . . . . .
C19 C 0.57922(19) 0.0487(3) 0.6339(3) 0.1162(15) Uani 1 1 d . . . . .
H19 H 0.5815 -0.0326 0.6477 0.139 Uiso 1 1 calc R U . . .
C20 C 0.63506(16) 0.1023(3) 0.6305(2) 0.0997(11) Uani 1 1 d . . . . .
H20 H 0.6757 0.0582 0.6408 0.120 Uiso 1 1 calc R U . . .
C21 C 0.63294(11) 0.2200(3) 0.61204(15) 0.0684(7) Uani 1 1 d . . . . .
H21 H 0.6724 0.2573 0.6102 0.082 Uiso 1 1 calc R U . . .
C22 C 0.57369(9) 0.28629(19) 0.59584(10) 0.0464(4) Uani 1 1 d . . . . .
C23 C 0.57235(12) 0.4156(2) 0.57817(16) 0.0711(7) Uani 1 1 d . . . . .
H23A H 0.6172 0.4405 0.5800 0.107 Uiso 1 1 calc R U . . .
H23B H 0.5597 0.4618 0.6129 0.107 Uiso 1 1 calc R U . . .
H23C H 0.5393 0.4294 0.5300 0.107 Uiso 1 1 calc R U . . .
C24 C 0.4562(2) 0.0502(2) 0.6220(3) 0.148(2) Uani 1 1 d . . . . .
H24A H 0.4218 0.0438 0.5738 0.221 Uiso 1 1 calc R U . . .
H24B H 0.4385 0.0974 0.6524 0.221 Uiso 1 1 calc R U . . .
H24C H 0.4681 -0.0297 0.6425 0.221 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 2.0163(13) . ?
Mg1 N1 2.0300(13) . ?
Mg1 Mg1 2.7907(9) 2_656 ?
Mg1 C9 2.8585(16) . ?
C1 C2 1.520(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
N1 C2 1.330(2) . ?
N1 C17 1.434(2) . ?
N2 C8 1.340(2) . ?
N2 C9 1.428(2) . ?
C2 C3 1.423(3) . ?
C4 C5 1.476(4) . ?
C4 C3 1.532(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C3 C8 1.405(3) . ?
C7 C8 1.526(3) . ?
C7 C6 1.560(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C6 C5 1.472(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C9 C14 1.403(3) . ?
C9 C10 1.410(2) . ?
C10 C11 1.387(3) . ?
C10 C16 1.503(3) . ?
C11 C12 1.371(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.385(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.395(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.512(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.393(3) . ?
C17 C22 1.395(2) . ?
C18 C19 1.397(4) . ?
C18 C24 1.510(4) . ?
C19 C20 1.354(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.369(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.396(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.492(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 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 88.30(6) . . ?
N2 Mg1 Mg1 134.35(4) . 2_656 ?
N1 Mg1 Mg1 137.14(5) . 2_656 ?
N2 Mg1 C9 27.78(5) . . ?
N1 Mg1 C9 115.30(5) . . ?
Mg1 Mg1 C9 106.79(4) 2_656 . ?
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 C17 120.99(14) . . ?
C2 N1 Mg1 128.05(11) . . ?
C17 N1 Mg1 110.93(11) . . ?
C8 N2 C9 120.05(13) . . ?
C8 N2 Mg1 128.89(12) . . ?
C9 N2 Mg1 111.05(10) . . ?
N1 C2 C3 124.12(14) . . ?
N1 C2 C1 117.87(19) . . ?
C3 C2 C1 118.00(18) . . ?
C5 C4 C3 116.2(2) . . ?
C5 C4 H4A 108.2 . . ?
C3 C4 H4A 108.2 . . ?
C5 C4 H4B 108.2 . . ?
C3 C4 H4B 108.2 . . ?
H4A C4 H4B 107.4 . . ?
C8 C3 C2 125.04(14) . . ?
C8 C3 C4 119.30(19) . . ?
C2 C3 C4 115.59(19) . . ?
C8 C7 C6 113.2(2) . . ?
C8 C7 H7A 108.9 . . ?
C6 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
C6 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C5 C6 C7 111.2(2) . . ?
C5 C6 H6A 109.4 . . ?
C7 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
C7 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C6 C5 C4 108.1(2) . . ?
C6 C5 H5A 110.1 . . ?
C4 C5 H5A 110.1 . . ?
C6 C5 H5B 110.1 . . ?
C4 C5 H5B 110.1 . . ?
H5A C5 H5B 108.4 . . ?
N2 C8 C3 123.44(15) . . ?
N2 C8 C7 116.28(18) . . ?
C3 C8 C7 120.27(16) . . ?
C14 C9 C10 120.55(17) . . ?
C14 C9 N2 119.44(15) . . ?
C10 C9 N2 119.74(17) . . ?
C14 C9 Mg1 111.49(12) . . ?
C10 C9 Mg1 108.54(11) . . ?
N2 C9 Mg1 41.17(6) . . ?
C11 C10 C9 118.3(2) . . ?
C11 C10 C16 121.5(2) . . ?
C9 C10 C16 120.20(19) . . ?
C12 C11 C10 121.8(2) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C11 C12 C13 119.6(2) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C12 C13 C14 121.1(3) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C13 C14 C9 118.5(2) . . ?
C13 C14 C15 120.7(2) . . ?
C9 C14 C15 120.76(17) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C16 H16A 109.5 . . ?
C10 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C10 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 120.55(18) . . ?
C18 C17 N1 119.50(17) . . ?
C22 C17 N1 119.62(16) . . ?
C17 C18 C19 118.3(2) . . ?
C17 C18 C24 120.3(2) . . ?
C19 C18 C24 121.4(3) . . ?
C20 C19 C18 121.6(3) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C19 C20 C21 119.9(2) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C20 C21 C22 121.1(2) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C17 C22 C21 118.5(2) . . ?
C17 C22 C23 120.71(17) . . ?
C21 C22 C23 120.79(19) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C18 C24 H24A 109.5 . . ?
C18 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C18 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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
C17 N1 C2 C3 -179.11(17) . . . . ?
Mg1 N1 C2 C3 2.9(3) . . . . ?
C17 N1 C2 C1 0.6(3) . . . . ?
Mg1 N1 C2 C1 -177.44(17) . . . . ?
N1 C2 C3 C8 10.8(3) . . . . ?
C1 C2 C3 C8 -168.9(2) . . . . ?
N1 C2 C3 C4 -172.33(19) . . . . ?
C1 C2 C3 C4 8.0(3) . . . . ?
C5 C4 C3 C8 -14.2(3) . . . . ?
C5 C4 C3 C2 168.8(2) . . . . ?
C8 C7 C6 C5 44.3(3) . . . . ?
C7 C6 C5 C4 -65.0(3) . . . . ?
C3 C4 C5 C6 50.2(3) . . . . ?
C9 N2 C8 C3 174.36(15) . . . . ?
Mg1 N2 C8 C3 -4.9(2) . . . . ?
C9 N2 C8 C7 -4.5(2) . . . . ?
Mg1 N2 C8 C7 176.14(12) . . . . ?
C2 C3 C8 N2 -9.7(3) . . . . ?
C4 C3 C8 N2 173.49(17) . . . . ?
C2 C3 C8 C7 169.13(18) . . . . ?
C4 C3 C8 C7 -7.6(3) . . . . ?
C6 C7 C8 N2 171.65(18) . . . . ?
C6 C7 C8 C3 -7.3(3) . . . . ?
C8 N2 C9 C14 -89.8(2) . . . . ?
Mg1 N2 C9 C14 89.63(17) . . . . ?
C8 N2 C9 C10 96.14(19) . . . . ?
Mg1 N2 C9 C10 -84.44(17) . . . . ?
C8 N2 C9 Mg1 -179.42(18) . . . . ?
C14 C9 C10 C11 3.7(3) . . . . ?
N2 C9 C10 C11 177.69(18) . . . . ?
Mg1 C9 C10 C11 133.97(18) . . . . ?
C14 C9 C10 C16 -175.93(19) . . . . ?
N2 C9 C10 C16 -1.9(3) . . . . ?
Mg1 C9 C10 C16 -45.6(2) . . . . ?
C9 C10 C11 C12 -2.2(4) . . . . ?
C16 C10 C11 C12 177.4(2) . . . . ?
C10 C11 C12 C13 -0.3(4) . . . . ?
C11 C12 C13 C14 1.3(4) . . . . ?
C12 C13 C14 C9 0.2(4) . . . . ?
C12 C13 C14 C15 -178.9(3) . . . . ?
C10 C9 C14 C13 -2.7(3) . . . . ?
N2 C9 C14 C13 -176.76(19) . . . . ?
Mg1 C9 C14 C13 -131.74(19) . . . . ?
C10 C9 C14 C15 176.3(2) . . . . ?
N2 C9 C14 C15 2.3(3) . . . . ?
Mg1 C9 C14 C15 47.4(3) . . . . ?
C2 N1 C17 C18 -89.0(3) . . . . ?
Mg1 N1 C17 C18 89.3(2) . . . . ?
C2 N1 C17 C22 97.5(2) . . . . ?
Mg1 N1 C17 C22 -84.14(18) . . . . ?
C22 C17 C18 C19 -1.9(5) . . . . ?
N1 C17 C18 C19 -175.3(3) . . . . ?
C22 C17 C18 C24 177.9(3) . . . . ?
N1 C17 C18 C24 4.5(5) . . . . ?
C17 C18 C19 C20 0.0(7) . . . . ?
C24 C18 C19 C20 -179.7(5) . . . . ?
C18 C19 C20 C21 1.2(7) . . . . ?
C19 C20 C21 C22 -0.7(6) . . . . ?
C18 C17 C22 C21 2.4(3) . . . . ?
N1 C17 C22 C21 175.78(18) . . . . ?
C18 C17 C22 C23 -176.7(3) . . . . ?
N1 C17 C22 C23 -3.3(3) . . . . ?
C20 C21 C22 C17 -1.1(4) . . . . ?
C20 C21 C22 C23 177.9(3) . . . . ?

_refine_diff_density_max         0.584
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.054



####################################################################### 
# 
# 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_3b
_database_code_depnum_ccdc_archive 'CCDC 2014505'
loop_
_audit_author_name
_audit_author_address
'Mengtao MA' 'Nanjing Forestry University'
_audit_update_record             
;
2020-07-07 deposited with the CCDC.	2020-09-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H31 Mg N2'
_chemical_formula_sum            'C25 H31 Mg N2'
_chemical_formula_weight         383.83

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           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'

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

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

_cell_length_a                   13.6352(11)
_cell_length_b                   8.1397(7)
_cell_length_c                   20.7709(16)
_cell_angle_alpha                90
_cell_angle_beta                 97.278(3)
_cell_angle_gamma                90
_cell_volume                     2286.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    3852
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      29.64

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_F_000             828
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.089
_shelx_estimated_absorpt_T_min   0.983
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6771
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  ' Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7203
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.977
_diffrn_reflns_theta_max         25.047
_diffrn_reflns_theta_full        25.047
_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             4050
_reflns_number_gt                3319
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0657P)²+1.0093P] 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         4050
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0481
_refine_ls_wR_factor_ref         0.1325
_refine_ls_wR_factor_gt          0.1264
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.024
_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 0.69038(4) 0.21703(9) 0.68981(3) 0.0310(2) Uani 1 1 d . . . . .
C2 C 0.50225(13) 0.1796(2) 0.59831(9) 0.0296(4) Uani 1 1 d . . . . .
C3 C 0.54809(13) 0.2412(2) 0.54653(9) 0.0288(4) Uani 1 1 d . . . . .
C4 C 0.64770(14) 0.2839(2) 0.54689(8) 0.0281(4) Uani 1 1 d . . . . .
C1 C 0.39449(14) 0.1342(3) 0.57937(10) 0.0413(5) Uani 0.560(5) 1 d . . P A 1
H1A H 0.388205 0.065758 0.540251 0.062 Uiso 0.560(5) 1 calc R U P A 1
H1B H 0.355225 0.234476 0.570728 0.062 Uiso 0.560(5) 1 calc R U P A 1
H1C H 0.370455 0.073137 0.614895 0.062 Uiso 0.560(5) 1 calc R U P A 1
C5 C 0.67299(15) 0.3362(3) 0.48111(9) 0.0404(5) Uani 0.560(5) 1 d . . P A 1
H5A H 0.704290 0.446106 0.483591 0.048 Uiso 0.560(5) 1 calc R U P A 1
H5B H 0.718824 0.256622 0.464690 0.048 Uiso 0.560(5) 1 calc R U P A 1
C6 C 0.5769(3) 0.3399(5) 0.43818(17) 0.0387(11) Uani 0.560(5) 1 d . . P A 1
H6A H 0.582669 0.281869 0.396958 0.046 Uiso 0.560(5) 1 calc R U P A 1
H6B H 0.556611 0.454831 0.428072 0.046 Uiso 0.560(5) 1 calc R U P A 1
C7 C 0.5003(4) 0.2538(8) 0.4751(3) 0.0331(12) Uani 0.560(5) 1 d . . P A 1
H7A H 0.484719 0.143131 0.456913 0.040 Uiso 0.560(5) 1 calc R U P A 1
H7B H 0.438475 0.318678 0.472013 0.040 Uiso 0.560(5) 1 calc R U P A 1
C1A C 0.39449(14) 0.1342(3) 0.57937(10) 0.0413(5) Uani 0.440(5) 1 d . . P A 2
H1AA H 0.384417 0.014571 0.584026 0.050 Uiso 0.440(5) 1 calc R U P A 2
H1AB H 0.351601 0.193448 0.606674 0.050 Uiso 0.440(5) 1 calc R U P A 2
C5A C 0.67299(15) 0.3362(3) 0.48111(9) 0.0404(5) Uani 0.440(5) 1 d . . P A 2
H5A1 H 0.618420 0.401031 0.458755 0.061 Uiso 0.440(5) 1 calc R U P A 2
H5A2 H 0.683605 0.238536 0.455260 0.061 Uiso 0.440(5) 1 calc R U P A 2
H5A3 H 0.733327 0.402802 0.486673 0.061 Uiso 0.440(5) 1 calc R U P A 2
C6A C 0.3736(4) 0.1829(7) 0.5135(3) 0.0562(19) Uani 0.440(5) 1 d . . P A 2
H6AA H 0.319165 0.264157 0.508884 0.067 Uiso 0.440(5) 1 calc R U P A 2
H6AB H 0.352225 0.086294 0.486340 0.067 Uiso 0.440(5) 1 calc R U P A 2
C7A C 0.4646(5) 0.2574(11) 0.4910(4) 0.0402(17) Uani 0.440(5) 1 d . . P A 2
H7AA H 0.452836 0.374579 0.479673 0.048 Uiso 0.440(5) 1 calc R U P A 2
H7AB H 0.481597 0.198904 0.452099 0.048 Uiso 0.440(5) 1 calc R U P A 2
C8 C 0.81637(13) 0.3190(2) 0.59075(8) 0.0277(4) Uani 1 1 d . . . . .
C9 C 0.85207(14) 0.4770(2) 0.60625(9) 0.0318(4) Uani 1 1 d . . . . .
C10 C 0.95049(15) 0.5125(3) 0.60046(10) 0.0395(5) Uani 1 1 d . . . . .
H10A H 0.974661 0.620228 0.610263 0.047 Uiso 1 1 calc R U . . .
C11 C 1.01396(14) 0.3958(3) 0.58090(10) 0.0411(5) Uani 1 1 d . . . . .
C12 C 0.97769(15) 0.2393(3) 0.56752(11) 0.0427(5) Uani 1 1 d . . . . .
H12A H 1.020790 0.157334 0.554580 0.051 Uiso 1 1 calc R U . . .
C13 C 0.87994(15) 0.1984(3) 0.57245(10) 0.0369(5) Uani 1 1 d . . . . .
C14 C 0.8439(2) 0.0257(3) 0.55831(15) 0.0609(7) Uani 1 1 d . . . . .
H14A H 0.807108 -0.011987 0.593118 0.091 Uiso 1 1 calc R U . . .
H14B H 0.900605 -0.046879 0.555698 0.091 Uiso 1 1 calc R U . . .
H14C H 0.800537 0.023585 0.516917 0.091 Uiso 1 1 calc R U . . .
C15 C 1.12047(16) 0.4378(4) 0.57412(12) 0.0605(7) Uani 1 1 d . . . . .
H15A H 1.153837 0.340419 0.559648 0.091 Uiso 1 1 calc R U . . .
H15B H 1.154269 0.474157 0.616159 0.091 Uiso 1 1 calc R U . . .
H15C H 1.122170 0.526031 0.542173 0.091 Uiso 1 1 calc R U . . .
C16 C 0.78536(17) 0.6059(3) 0.62907(12) 0.0481(6) Uani 1 1 d . . . . .
H16A H 0.758474 0.566253 0.667809 0.072 Uiso 1 1 calc R U . . .
H16B H 0.730965 0.628498 0.594667 0.072 Uiso 1 1 calc R U . . .
H16C H 0.823161 0.706827 0.639614 0.072 Uiso 1 1 calc R U . . .
C17 C 0.49053(12) 0.0928(2) 0.70639(9) 0.0278(4) Uani 1 1 d . . . . .
C18 C 0.42750(14) 0.1946(2) 0.73698(10) 0.0341(5) Uani 1 1 d . . . . .
C19 C 0.37446(15) 0.1270(3) 0.78313(10) 0.0395(5) Uani 1 1 d . . . . .
H19A H 0.331081 0.195596 0.803434 0.047 Uiso 1 1 calc R U . . .
C20 C 0.38242(15) -0.0365(3) 0.80062(10) 0.0406(5) Uani 1 1 d . . . . .
C21 C 0.44838(15) -0.1327(3) 0.77196(10) 0.0377(5) Uani 1 1 d . . . . .
H21A H 0.456135 -0.244722 0.784366 0.045 Uiso 1 1 calc R U . . .
C22 C 0.50383(13) -0.0708(2) 0.72550(9) 0.0306(4) Uani 1 1 d . . . . .
C23 C 0.57793(17) -0.1790(3) 0.69806(11) 0.0442(5) Uani 1 1 d . . . . .
H23A H 0.565413 -0.294051 0.708274 0.066 Uiso 1 1 calc R U . . .
H23B H 0.644853 -0.148462 0.717173 0.066 Uiso 1 1 calc R U . . .
H23C H 0.571737 -0.164885 0.650860 0.066 Uiso 1 1 calc R U . . .
C24 C 0.3209(2) -0.1069(4) 0.84934(13) 0.0658(8) Uani 1 1 d . . . . .
H24A H 0.327374 -0.037398 0.888188 0.099 Uiso 1 1 calc R U . . .
H24B H 0.343822 -0.218178 0.861226 0.099 Uiso 1 1 calc R U . . .
H24C H 0.251375 -0.110767 0.830288 0.099 Uiso 1 1 calc R U . . .
C25 C 0.4183(2) 0.3750(3) 0.72141(14) 0.0581(7) Uani 1 1 d . . . . .
H25A H 0.484127 0.425312 0.726579 0.087 Uiso 1 1 calc R U . . .
H25B H 0.377413 0.428047 0.750967 0.087 Uiso 1 1 calc R U . . .
H25C H 0.387330 0.389217 0.676539 0.087 Uiso 1 1 calc R U . . .
N1 N 0.71609(10) 0.2787(2) 0.59859(7) 0.0275(4) Uani 1 1 d . . . . .
N2 N 0.54673(10) 0.15839(19) 0.65846(7) 0.0290(4) 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
Mg1 N1 2.0329(15) . ?
Mg1 N2 2.0409(16) . ?
Mg1 Mg1 2.8045(12) 2_656 ?
C2 N2 1.329(2) . ?
C2 C3 1.403(3) . ?
C2 C1 1.518(2) . ?
C2 C1A 1.518(2) . ?
C3 C4 1.401(3) . ?
C3 C7A 1.521(8) . ?
C3 C7 1.546(6) . ?
C4 N1 1.331(2) . ?
C4 C5 1.512(3) . ?
C4 C5A 1.512(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C5 C6 1.489(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.540(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C1A C6A 1.418(5) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C5A H5A1 0.9802 . ?
C5A H5A2 0.9798 . ?
C5A H5A3 0.9800 . ?
C6A C7A 1.508(9) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C8 C13 1.394(3) . ?
C8 C9 1.398(3) . ?
C8 N1 1.435(2) . ?
C9 C10 1.393(3) . ?
C9 C16 1.504(3) . ?
C10 C11 1.380(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.382(3) . ?
C11 C15 1.516(3) . ?
C12 C13 1.390(3) . ?
C12 H12A 0.9500 . ?
C13 C14 1.505(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C22 1.395(3) . ?
C17 C18 1.403(3) . ?
C17 N2 1.434(2) . ?
C18 C19 1.386(3) . ?
C18 C25 1.506(3) . ?
C19 C20 1.380(3) . ?
C19 H19A 0.9500 . ?
C20 C21 1.383(3) . ?
C20 C24 1.507(3) . ?
C21 C22 1.393(3) . ?
C21 H21A 0.9500 . ?
C22 C23 1.506(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 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 91.85(6) . . ?
N1 Mg1 Mg1 133.00(5) . 2_656 ?
N2 Mg1 Mg1 135.16(5) . 2_656 ?
N2 C2 C3 124.92(16) . . ?
N2 C2 C1 121.57(17) . . ?
C3 C2 C1 113.51(17) . . ?
N2 C2 C1A 121.57(17) . . ?
C3 C2 C1A 113.51(17) . . ?
C4 C3 C2 127.60(16) . . ?
C4 C3 C7A 127.9(3) . . ?
C2 C3 C7A 104.4(3) . . ?
C4 C3 C7 106.2(2) . . ?
C2 C3 C7 125.8(2) . . ?
N1 C4 C3 125.17(16) . . ?
N1 C4 C5 121.43(16) . . ?
C3 C4 C5 113.39(16) . . ?
N1 C4 C5A 121.43(16) . . ?
C3 C4 C5A 113.39(16) . . ?
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 . . ?
C6 C5 C4 105.2(2) . . ?
C6 C5 H5A 110.7 . . ?
C4 C5 H5A 110.7 . . ?
C6 C5 H5B 110.7 . . ?
C4 C5 H5B 110.7 . . ?
H5A C5 H5B 108.8 . . ?
C5 C6 C7 107.0(3) . . ?
C5 C6 H6A 110.3 . . ?
C7 C6 H6A 110.3 . . ?
C5 C6 H6B 110.3 . . ?
C7 C6 H6B 110.3 . . ?
H6A C6 H6B 108.6 . . ?
C6 C7 C3 106.2(4) . . ?
C6 C7 H7A 110.5 . . ?
C3 C7 H7A 110.5 . . ?
C6 C7 H7B 110.5 . . ?
C3 C7 H7B 110.5 . . ?
H7A C7 H7B 108.7 . . ?
C6A C1A C2 104.6(2) . . ?
C6A C1A H1AA 110.8 . . ?
C2 C1A H1AA 110.8 . . ?
C6A C1A H1AB 110.8 . . ?
C2 C1A H1AB 110.8 . . ?
H1AA C1A H1AB 108.9 . . ?
C4 C5A H5A1 109.5 . . ?
C4 C5A H5A2 109.5 . . ?
H5A1 C5A H5A2 109.5 . . ?
C4 C5A H5A3 109.5 . . ?
H5A1 C5A H5A3 109.5 . . ?
H5A2 C5A H5A3 109.5 . . ?
C1A C6A C7A 109.9(4) . . ?
C1A C6A H6AA 109.7 . . ?
C7A C6A H6AA 109.7 . . ?
C1A C6A H6AB 109.7 . . ?
C7A C6A H6AB 109.7 . . ?
H6AA C6A H6AB 108.2 . . ?
C6A C7A C3 107.2(5) . . ?
C6A C7A H7AA 110.3 . . ?
C3 C7A H7AA 110.3 . . ?
C6A C7A H7AB 110.3 . . ?
C3 C7A H7AB 110.3 . . ?
H7AA C7A H7AB 108.5 . . ?
C13 C8 C9 120.02(17) . . ?
C13 C8 N1 120.26(17) . . ?
C9 C8 N1 119.55(17) . . ?
C10 C9 C8 118.82(19) . . ?
C10 C9 C16 120.69(19) . . ?
C8 C9 C16 120.49(17) . . ?
C11 C10 C9 122.0(2) . . ?
C11 C10 H10A 119.0 . . ?
C9 C10 H10A 119.0 . . ?
C10 C11 C12 118.15(18) . . ?
C10 C11 C15 121.0(2) . . ?
C12 C11 C15 120.8(2) . . ?
C11 C12 C13 121.9(2) . . ?
C11 C12 H12A 119.1 . . ?
C13 C12 H12A 119.1 . . ?
C12 C13 C8 119.10(19) . . ?
C12 C13 C14 120.1(2) . . ?
C8 C13 C14 120.79(18) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C9 C16 H16A 109.5 . . ?
C9 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C9 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 120.01(17) . . ?
C22 C17 N2 119.42(16) . . ?
C18 C17 N2 120.44(17) . . ?
C19 C18 C17 118.82(18) . . ?
C19 C18 C25 119.96(19) . . ?
C17 C18 C25 121.20(18) . . ?
C20 C19 C18 122.31(19) . . ?
C20 C19 H19A 118.8 . . ?
C18 C19 H19A 118.8 . . ?
C19 C20 C21 117.81(18) . . ?
C19 C20 C24 120.8(2) . . ?
C21 C20 C24 121.4(2) . . ?
C20 C21 C22 122.21(19) . . ?
C20 C21 H21A 118.9 . . ?
C22 C21 H21A 118.9 . . ?
C21 C22 C17 118.66(18) . . ?
C21 C22 C23 119.99(18) . . ?
C17 C22 C23 121.33(17) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C18 C25 H25A 109.5 . . ?
C18 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C18 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C4 N1 C8 118.77(15) . . ?
C4 N1 Mg1 125.03(12) . . ?
C8 N1 Mg1 116.20(11) . . ?
C2 N2 C17 118.73(15) . . ?
C2 N2 Mg1 125.08(12) . . ?
C17 N2 Mg1 116.18(11) . . ?

_refine_diff_density_max         0.430
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.042



####################################################################### 
# 
# 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_1b
_database_code_depnum_ccdc_archive 'CCDC 2014496'
loop_
_audit_author_name
_audit_author_address
'Mengtao MA'
;Nanjing Forestry University
China
;
_audit_update_record             
;
2020-07-07 deposited with the CCDC.	2020-09-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H32 N2'
_chemical_formula_sum            'C25 H32 N2'
_chemical_formula_weight         360.52

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'

_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                   12.740(4)
_cell_length_b                   21.018(6)
_cell_length_c                   16.448(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.050(8)
_cell_angle_gamma                90
_cell_volume                     4233(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    9994
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      27.99

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_F_000             1568
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.066
_shelx_estimated_absorpt_T_min   0.988
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5941
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  ' Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28014
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.663
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_full        25.050
_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             7482
_reflns_number_gt                5782
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0834P)²+1.6025P] 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         7482
_refine_ls_number_parameters     540
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0571
_refine_ls_wR_factor_ref         0.1638
_refine_ls_wR_factor_gt          0.1535
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.055
_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
N1 N 0.28031(13) 0.42073(8) 0.49954(10) 0.0325(4) Uani 1 1 d . . . . .
N2 N 0.35923(15) 0.33996(8) 0.40210(11) 0.0381(4) Uani 1 1 d . . . . .
H2A H 0.339709 0.343785 0.449173 0.046 Uiso 1 1 calc R U . . .
N3 N 0.64973(13) 0.34689(8) 0.13171(10) 0.0355(4) Uani 1 1 d . . . . .
H3A H 0.671554 0.356199 0.086819 0.043 Uiso 1 1 calc R U . . .
N4 N 0.82508(13) 0.36284(8) 0.07363(10) 0.0336(4) Uani 1 1 d . . . . .
C2 C 0.25971(14) 0.45924(9) 0.43563(12) 0.0304(4) Uani 1 1 d . . . . .
C3 C 0.28200(15) 0.44239(9) 0.35773(12) 0.0302(4) Uani 1 1 d . . . . .
C4 C 0.33012(15) 0.38686(9) 0.34418(12) 0.0318(4) Uani 1 1 d . . . . .
C1 C 0.21171(18) 0.52498(10) 0.43431(14) 0.0406(5) Uani 0.531(6) 1 d . . P A 1
H1A H 0.190628 0.531985 0.486570 0.061 Uiso 0.531(6) 1 calc R U P A 1
H1B H 0.147185 0.528872 0.385590 0.061 Uiso 0.531(6) 1 calc R U P A 1
H1C H 0.266138 0.556773 0.429912 0.061 Uiso 0.531(6) 1 calc R U P A 1
C5 C 0.3511(2) 0.37984(12) 0.25997(14) 0.0466(6) Uani 0.531(6) 1 d . . P A 1
H5A H 0.430344 0.379066 0.265012 0.056 Uiso 0.531(6) 1 calc R U P A 1
H5B H 0.316831 0.340749 0.230784 0.056 Uiso 0.531(6) 1 calc R U P A 1
C6 C 0.2985(4) 0.4380(2) 0.2153(3) 0.0507(14) Uani 0.531(6) 1 d . . P A 1
H6A H 0.235056 0.425985 0.167718 0.061 Uiso 0.531(6) 1 calc R U P A 1
H6B H 0.351113 0.461398 0.192004 0.061 Uiso 0.531(6) 1 calc R U P A 1
C7 C 0.2608(5) 0.4806(3) 0.2770(4) 0.0370(14) Uani 0.531(6) 1 d . . P A 1
H7A H 0.302814 0.520840 0.286835 0.044 Uiso 0.531(6) 1 calc R U P A 1
H7B H 0.182169 0.490722 0.254920 0.044 Uiso 0.531(6) 1 calc R U P A 1
C1A C 0.21171(18) 0.52498(10) 0.43431(14) 0.0406(5) Uani 0.469(6) 1 d . . P A 2
H1AA H 0.132359 0.523006 0.428612 0.049 Uiso 0.469(6) 1 calc R U P A 2
H1AB H 0.248298 0.549002 0.486173 0.049 Uiso 0.469(6) 1 calc R U P A 2
C5A C 0.3511(2) 0.37984(12) 0.25997(14) 0.0466(6) Uani 0.469(6) 1 d . . P A 2
H5A1 H 0.325199 0.417870 0.225848 0.070 Uiso 0.469(6) 1 calc R U P A 2
H5A2 H 0.429658 0.374656 0.267487 0.070 Uiso 0.469(6) 1 calc R U P A 2
H5A3 H 0.312245 0.342367 0.231134 0.070 Uiso 0.469(6) 1 calc R U P A 2
C6A C 0.2331(6) 0.5532(3) 0.3603(4) 0.076(2) Uani 0.469(6) 1 d . U P A 2
H6AA H 0.302012 0.577813 0.376790 0.092 Uiso 0.469(6) 1 calc R U P A 2
H6AB H 0.173013 0.582527 0.332505 0.092 Uiso 0.469(6) 1 calc R U P A 2
C7A C 0.2418(6) 0.4998(3) 0.2998(5) 0.0362(15) Uani 0.469(6) 1 d . . P A 2
H7AA H 0.294602 0.510856 0.267783 0.043 Uiso 0.469(6) 1 calc R U P A 2
H7AB H 0.169946 0.490864 0.259357 0.043 Uiso 0.469(6) 1 calc R U P A 2
C8 C 0.25955(15) 0.43778(9) 0.57657(12) 0.0291(4) Uani 1 1 d . . . . .
C9 C 0.15606(16) 0.42927(9) 0.58793(12) 0.0320(4) Uani 1 1 d . . . . .
C10 C 0.14285(17) 0.43892(9) 0.66737(13) 0.0368(5) Uani 1 1 d . . . . .
H10A H 0.072578 0.432379 0.675345 0.044 Uiso 1 1 calc R U . . .
C11 C 0.22704(19) 0.45767(9) 0.73601(13) 0.0385(5) Uani 1 1 d . . . . .
C12 C 0.32774(18) 0.46759(9) 0.72239(12) 0.0372(5) Uani 1 1 d . . . . .
H12A H 0.386607 0.481566 0.768115 0.045 Uiso 1 1 calc R U . . .
C13 C 0.34572(16) 0.45785(9) 0.64429(12) 0.0330(4) Uani 1 1 d . . . . .
C14 C 0.45629(17) 0.46822(11) 0.63172(15) 0.0460(6) Uani 1 1 d . . . . .
H14A H 0.507007 0.482259 0.685048 0.069 Uiso 1 1 calc R U . . .
H14B H 0.451646 0.500864 0.588323 0.069 Uiso 1 1 calc R U . . .
H14C H 0.482700 0.428347 0.613562 0.069 Uiso 1 1 calc R U . . .
C15 C 0.2110(2) 0.46609(12) 0.82236(14) 0.0562(7) Uani 1 1 d . . . . .
H15A H 0.133373 0.472938 0.817185 0.084 Uiso 1 1 calc R U . . .
H15B H 0.253092 0.502972 0.850043 0.084 Uiso 1 1 calc R U . . .
H15C H 0.236195 0.427863 0.856261 0.084 Uiso 1 1 calc R U . . .
C16 C 0.06200(17) 0.40943(11) 0.51500(14) 0.0414(5) Uani 1 1 d . . . . .
H16A H -0.000295 0.397775 0.535978 0.062 Uiso 1 1 calc R U . . .
H16B H 0.083564 0.372768 0.486492 0.062 Uiso 1 1 calc R U . . .
H16C H 0.041343 0.444801 0.474932 0.062 Uiso 1 1 calc R U . . .
C17 C 0.41958(16) 0.28446(9) 0.39232(12) 0.0328(4) Uani 1 1 d . . . . .
C18 C 0.36572(17) 0.23111(10) 0.35101(13) 0.0384(5) Uani 1 1 d . . . . .
C19 C 0.42717(17) 0.17821(10) 0.34240(13) 0.0374(5) Uani 1 1 d . . . . .
H19A H 0.390991 0.141919 0.313196 0.045 Uiso 1 1 calc R U . . .
C20 C 0.53860(16) 0.17687(9) 0.37488(12) 0.0328(4) Uani 1 1 d . . . . .
C21 C 0.58965(16) 0.23061(10) 0.41693(12) 0.0333(4) Uani 1 1 d . . . . .
H21A H 0.666708 0.230237 0.440186 0.040 Uiso 1 1 calc R U . . .
C22 C 0.53192(16) 0.28478(9) 0.42611(11) 0.0317(4) Uani 1 1 d . . . . .
C23 C 0.58857(19) 0.34287(11) 0.47051(14) 0.0450(5) Uani 1 1 d . . . . .
H23A H 0.577030 0.378531 0.430623 0.067 Uiso 1 1 calc R U . . .
H23B H 0.666977 0.334349 0.492266 0.067 Uiso 1 1 calc R U . . .
H23C H 0.558673 0.353667 0.517631 0.067 Uiso 1 1 calc R U . . .
C24 C 0.60299(19) 0.11866(11) 0.36555(15) 0.0454(5) Uani 1 1 d . . . . .
H24A H 0.618843 0.093613 0.417796 0.068 Uiso 1 1 calc R U . . .
H24B H 0.671680 0.131591 0.354517 0.068 Uiso 1 1 calc R U . . .
H24C H 0.560407 0.092844 0.318259 0.068 Uiso 1 1 calc R U . . .
C25 C 0.24423(19) 0.22916(13) 0.31706(18) 0.0603(7) Uani 1 1 d . . . . .
H25A H 0.222475 0.189493 0.285602 0.090 Uiso 1 1 calc R U . . .
H25B H 0.219550 0.265483 0.279246 0.090 Uiso 1 1 calc R U . . .
H25C H 0.210962 0.231226 0.364062 0.090 Uiso 1 1 calc R U . . .
C27 C 0.72152(16) 0.35789(9) 0.20841(12) 0.0332(4) Uani 1 1 d . . . . .
C28 C 0.82908(16) 0.36968(9) 0.21855(12) 0.0322(4) Uani 1 1 d . . . . .
C26 C 0.68282(19) 0.36074(11) 0.28592(13) 0.0414(5) Uani 0.445(6) 1 d . . P B 1
H26A H 0.724263 0.330319 0.327763 0.062 Uiso 0.445(6) 1 calc R U P B 1
H26B H 0.604992 0.349981 0.271349 0.062 Uiso 0.445(6) 1 calc R U P B 1
H26C H 0.693761 0.403799 0.309619 0.062 Uiso 0.445(6) 1 calc R U P B 1
C29 C 0.9160(8) 0.3836(6) 0.3024(9) 0.031(2) Uani 0.445(6) 1 d . . P B 1
H29A H 0.914551 0.428857 0.318797 0.037 Uiso 0.445(6) 1 calc R U P B 1
H29B H 0.905640 0.356398 0.348721 0.037 Uiso 0.445(6) 1 calc R U P B 1
C30 C 1.0206(4) 0.3674(4) 0.2810(3) 0.062(2) Uani 0.445(6) 1 d . . P B 1
H30A H 1.041792 0.322934 0.297324 0.074 Uiso 0.445(6) 1 calc R U P B 1
H30B H 1.080149 0.395770 0.312414 0.074 Uiso 0.445(6) 1 calc R U P B 1
C31 C 1.00199(18) 0.37624(13) 0.18247(15) 0.0503(6) Uani 0.445(6) 1 d . . P B 1
H31A H 1.025735 0.418806 0.168799 0.060 Uiso 0.445(6) 1 calc R U P B 1
H31B H 1.040238 0.343053 0.158812 0.060 Uiso 0.445(6) 1 calc R U P B 1
C26A C 0.68282(19) 0.36074(11) 0.28592(13) 0.0414(5) Uani 0.555(6) 1 d . . P B
2
H26D H 0.649427 0.320153 0.296508 0.050 Uiso 0.555(6) 1 calc R U P B 2
H26E H 0.630810 0.396116 0.283743 0.050 Uiso 0.555(6) 1 calc R U P B 2
C29A C 0.8835(8) 0.3852(7) 0.3073(8) 0.054(3) Uani 0.555(6) 1 d . U P B 2
H29C H 0.907494 0.430226 0.313570 0.065 Uiso 0.555(6) 1 calc R U P B 2
H29D H 0.947415 0.357339 0.330521 0.065 Uiso 0.555(6) 1 calc R U P B 2
C30A C 0.7927(4) 0.3728(3) 0.3506(3) 0.0737(19) Uani 0.555(6) 1 d . U P B 2
H30C H 0.812531 0.335390 0.388361 0.088 Uiso 0.555(6) 1 calc R U P B 2
H30D H 0.786296 0.410001 0.385869 0.088 Uiso 0.555(6) 1 calc R U P B 2
C31A C 1.00199(18) 0.37624(13) 0.18247(15) 0.0503(6) Uani 0.555(6) 1 d . . P B
2
H31C H 1.025283 0.374094 0.244393 0.075 Uiso 0.555(6) 1 calc R U P B 2
H31D H 1.023062 0.417456 0.163959 0.075 Uiso 0.555(6) 1 calc R U P B 2
H31E H 1.037144 0.342006 0.159143 0.075 Uiso 0.555(6) 1 calc R U P B 2
C32 C 0.88057(16) 0.36884(9) 0.15179(12) 0.0323(4) Uani 1 1 d . . . . .
C33 C 0.87481(14) 0.35603(9) 0.00759(12) 0.0304(4) Uani 1 1 d . . . . .
C34 C 0.90261(16) 0.29508(10) -0.01351(14) 0.0381(5) Uani 1 1 d . . . . .
C35 C 0.93255(18) 0.28737(12) -0.08689(15) 0.0472(6) Uani 1 1 d . . . . .
H35A H 0.950837 0.245953 -0.101675 0.057 Uiso 1 1 calc R U . . .
C36 C 0.93709(17) 0.33753(12) -0.14007(14) 0.0441(5) Uani 1 1 d . . . . .
C37 C 0.91453(16) 0.39767(11) -0.11534(13) 0.0390(5) Uani 1 1 d . . . . .
H37A H 0.920886 0.432998 -0.149698 0.047 Uiso 1 1 calc R U . . .
C38 C 0.88311(15) 0.40838(10) -0.04264(12) 0.0328(4) Uani 1 1 d . . . . .
C39 C 0.8554(2) 0.47405(11) -0.01900(16) 0.0488(6) Uani 1 1 d . . . . .
H39A H 0.859372 0.504080 -0.063620 0.073 Uiso 1 1 calc R U . . .
H39B H 0.907413 0.486761 0.034404 0.073 Uiso 1 1 calc R U . . .
H39C H 0.781273 0.474134 -0.012356 0.073 Uiso 1 1 calc R U . . .
C40 C 0.9618(2) 0.32581(18) -0.22330(17) 0.0736(9) Uani 1 1 d . . . . .
H40A H 1.004287 0.286530 -0.219707 0.110 Uiso 1 1 calc R U . . .
H40B H 1.003952 0.361599 -0.236053 0.110 Uiso 1 1 calc R U . . .
H40C H 0.893225 0.321687 -0.268264 0.110 Uiso 1 1 calc R U . . .
C41 C 0.8983(2) 0.23896(12) 0.04288(18) 0.0581(7) Uani 1 1 d . . . . .
H41A H 0.896264 0.199401 0.010935 0.087 Uiso 1 1 calc R U . . .
H41B H 0.832637 0.241923 0.062661 0.087 Uiso 1 1 calc R U . . .
H41C H 0.963253 0.239144 0.091618 0.087 Uiso 1 1 calc R U . . .
C42 C 0.54264(15) 0.32174(9) 0.11726(11) 0.0305(4) Uani 1 1 d . . . . .
C43 C 0.45451(16) 0.35913(9) 0.07496(12) 0.0311(4) Uani 1 1 d . . . . .
C44 C 0.35079(17) 0.33302(11) 0.05759(13) 0.0383(5) Uani 1 1 d . . . . .
H44A H 0.289885 0.357756 0.027790 0.046 Uiso 1 1 calc R U . . .
C45 C 0.33341(18) 0.27182(11) 0.08247(13) 0.0413(5) Uani 1 1 d . . . . .
C46 C 0.42232(18) 0.23593(10) 0.12427(13) 0.0406(5) Uani 1 1 d . . . . .
H46A H 0.410893 0.194014 0.141693 0.049 Uiso 1 1 calc R U . . .
C47 C 0.52772(17) 0.25907(10) 0.14161(12) 0.0354(5) Uani 1 1 d . . . . .
C48 C 0.6226(2) 0.21743(11) 0.18363(15) 0.0492(6) Uani 1 1 d . . . . .
H48A H 0.652710 0.230874 0.242530 0.074 Uiso 1 1 calc R U . . .
H48B H 0.678966 0.221012 0.153679 0.074 Uiso 1 1 calc R U . . .
H48C H 0.598081 0.173132 0.182164 0.074 Uiso 1 1 calc R U . . .
C49 C 0.47053(18) 0.42602(10) 0.04818(14) 0.0431(5) Uani 1 1 d . . . . .
H49A H 0.511407 0.425159 0.005717 0.065 Uiso 1 1 calc R U . . .
H49B H 0.511430 0.450532 0.097455 0.065 Uiso 1 1 calc R U . . .
H49C H 0.399187 0.445955 0.023905 0.065 Uiso 1 1 calc R U . . .
C50 C 0.2195(2) 0.24516(14) 0.06358(19) 0.0643(8) Uani 1 1 d . . . . .
H50A H 0.201032 0.223667 0.008566 0.096 Uiso 1 1 calc R U . . .
H50B H 0.167587 0.279839 0.062186 0.096 Uiso 1 1 calc R U . . .
H50C H 0.215645 0.214611 0.107684 0.096 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
N1 C2 1.295(3) . ?
N1 C8 1.410(2) . ?
N2 C4 1.350(3) . ?
N2 C17 1.430(3) . ?
N2 H2A 0.8800 . ?
N3 C27 1.358(3) . ?
N3 C42 1.421(2) . ?
N3 H3A 0.8800 . ?
N4 C32 1.291(2) . ?
N4 C33 1.408(3) . ?
C2 C3 1.431(3) . ?
C2 C1A 1.509(3) . ?
C2 C1 1.509(3) . ?
C3 C4 1.365(3) . ?
C3 C7 1.510(7) . ?
C3 C7A 1.534(8) . ?
C4 C5A 1.489(3) . ?
C4 C5 1.489(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C5 C6 1.488(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.526(8) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C1A C6A 1.446(7) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C5A H5A1 0.9800 . ?
C5A H5A2 0.9800 . ?
C5A H5A3 0.9800 . ?
C6A C7A 1.526(9) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C8 C9 1.393(3) . ?
C8 C13 1.396(3) . ?
C9 C10 1.378(3) . ?
C9 C16 1.501(3) . ?
C10 C11 1.382(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.378(3) . ?
C11 C15 1.500(3) . ?
C12 C13 1.381(3) . ?
C12 H12A 0.9500 . ?
C13 C14 1.495(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C22 1.385(3) . ?
C17 C18 1.390(3) . ?
C18 C19 1.390(3) . ?
C18 C25 1.494(3) . ?
C19 C20 1.372(3) . ?
C19 H19A 0.9500 . ?
C20 C21 1.389(3) . ?
C20 C24 1.504(3) . ?
C21 C22 1.386(3) . ?
C21 H21A 0.9500 . ?
C22 C23 1.501(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C27 C28 1.357(3) . ?
C27 C26A 1.490(3) . ?
C27 C26 1.490(3) . ?
C28 C32 1.426(3) . ?
C28 C29A 1.470(13) . ?
C28 C29 1.539(13) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C29 C30 1.509(12) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.582(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.497(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C26A C30A 1.528(6) . ?
C26A H26D 0.9900 . ?
C26A H26E 0.9900 . ?
C29A C30A 1.540(12) . ?
C29A H29C 0.9900 . ?
C29A H29D 0.9900 . ?
C30A H30C 0.9900 . ?
C30A H30D 0.9900 . ?
C31A C32 1.497(3) . ?
C31A H31C 0.9800 . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C33 C38 1.397(3) . ?
C33 C34 1.398(3) . ?
C34 C35 1.372(3) . ?
C34 C41 1.511(3) . ?
C35 C36 1.381(3) . ?
C35 H35A 0.9500 . ?
C36 C37 1.382(3) . ?
C36 C40 1.507(3) . ?
C37 C38 1.380(3) . ?
C37 H37A 0.9500 . ?
C38 C39 1.502(3) . ?
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 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.389(3) . ?
C42 C47 1.405(3) . ?
C43 C44 1.386(3) . ?
C43 C49 1.504(3) . ?
C44 C45 1.386(3) . ?
C44 H44A 0.9500 . ?
C45 C46 1.376(3) . ?
C45 C50 1.506(3) . ?
C46 C47 1.382(3) . ?
C46 H46A 0.9500 . ?
C47 C48 1.497(3) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
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
C2 N1 C8 121.62(16) . . ?
C4 N2 C17 124.58(17) . . ?
C4 N2 H2A 117.7 . . ?
C17 N2 H2A 117.7 . . ?
C27 N3 C42 126.01(17) . . ?
C27 N3 H3A 117.0 . . ?
C42 N3 H3A 117.0 . . ?
C32 N4 C33 122.62(17) . . ?
N1 C2 C3 121.76(17) . . ?
N1 C2 C1A 125.06(18) . . ?
C3 C2 C1A 113.18(17) . . ?
N1 C2 C1 125.06(18) . . ?
C3 C2 C1 113.18(17) . . ?
C4 C3 C2 124.53(17) . . ?
C4 C3 C7 106.9(3) . . ?
C2 C3 C7 128.6(3) . . ?
C4 C3 C7A 131.2(3) . . ?
C2 C3 C7A 104.3(3) . . ?
N2 C4 C3 123.88(18) . . ?
N2 C4 C5A 119.96(18) . . ?
C3 C4 C5A 116.16(18) . . ?
N2 C4 C5 119.96(18) . . ?
C3 C4 C5 116.16(18) . . ?
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 . . ?
C6 C5 C4 101.9(2) . . ?
C6 C5 H5A 111.4 . . ?
C4 C5 H5A 111.4 . . ?
C6 C5 H5B 111.4 . . ?
C4 C5 H5B 111.4 . . ?
H5A C5 H5B 109.3 . . ?
C5 C6 C7 109.6(4) . . ?
C5 C6 H6A 109.8 . . ?
C7 C6 H6A 109.8 . . ?
C5 C6 H6B 109.8 . . ?
C7 C6 H6B 109.8 . . ?
H6A C6 H6B 108.2 . . ?
C3 C7 C6 105.1(4) . . ?
C3 C7 H7A 110.7 . . ?
C6 C7 H7A 110.7 . . ?
C3 C7 H7B 110.7 . . ?
C6 C7 H7B 110.7 . . ?
H7A C7 H7B 108.8 . . ?
C6A C1A C2 102.6(3) . . ?
C6A C1A H1AA 111.2 . . ?
C2 C1A H1AA 111.2 . . ?
C6A C1A H1AB 111.2 . . ?
C2 C1A H1AB 111.2 . . ?
H1AA C1A H1AB 109.2 . . ?
C4 C5A H5A1 109.5 . . ?
C4 C5A H5A2 109.5 . . ?
H5A1 C5A H5A2 109.5 . . ?
C4 C5A H5A3 109.5 . . ?
H5A1 C5A H5A3 109.5 . . ?
H5A2 C5A H5A3 109.5 . . ?
C1A C6A C7A 108.1(5) . . ?
C1A C6A H6AA 110.1 . . ?
C7A C6A H6AA 110.1 . . ?
C1A C6A H6AB 110.1 . . ?
C7A C6A H6AB 110.1 . . ?
H6AA C6A H6AB 108.4 . . ?
C6A C7A C3 104.3(5) . . ?
C6A C7A H7AA 110.9 . . ?
C3 C7A H7AA 110.9 . . ?
C6A C7A H7AB 110.9 . . ?
C3 C7A H7AB 110.9 . . ?
H7AA C7A H7AB 108.9 . . ?
C9 C8 C13 119.76(18) . . ?
C9 C8 N1 120.48(16) . . ?
C13 C8 N1 119.50(17) . . ?
C10 C9 C8 118.46(18) . . ?
C10 C9 C16 121.25(19) . . ?
C8 C9 C16 120.29(18) . . ?
C9 C10 C11 123.1(2) . . ?
C9 C10 H10A 118.5 . . ?
C11 C10 H10A 118.5 . . ?
C12 C11 C10 117.22(19) . . ?
C12 C11 C15 120.8(2) . . ?
C10 C11 C15 121.9(2) . . ?
C11 C12 C13 122.02(18) . . ?
C11 C12 H12A 119.0 . . ?
C13 C12 H12A 119.0 . . ?
C12 C13 C8 119.42(19) . . ?
C12 C13 C14 120.79(18) . . ?
C8 C13 C14 119.80(19) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C9 C16 H16A 109.5 . . ?
C9 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C9 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 121.06(18) . . ?
C22 C17 N2 118.62(18) . . ?
C18 C17 N2 120.31(18) . . ?
C19 C18 C17 118.65(19) . . ?
C19 C18 C25 119.7(2) . . ?
C17 C18 C25 121.70(19) . . ?
C20 C19 C18 121.89(19) . . ?
C20 C19 H19A 119.1 . . ?
C18 C19 H19A 119.1 . . ?
C19 C20 C21 117.97(18) . . ?
C19 C20 C24 120.78(19) . . ?
C21 C20 C24 121.25(18) . . ?
C22 C21 C20 122.19(18) . . ?
C22 C21 H21A 118.9 . . ?
C20 C21 H21A 118.9 . . ?
C17 C22 C21 118.23(18) . . ?
C17 C22 C23 120.25(18) . . ?
C21 C22 C23 121.52(19) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C18 C25 H25A 109.5 . . ?
C18 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C18 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 C27 N3 122.91(18) . . ?
C28 C27 C26A 116.70(18) . . ?
N3 C27 C26A 120.31(18) . . ?
C28 C27 C26 116.70(18) . . ?
N3 C27 C26 120.31(18) . . ?
C27 C28 C32 124.54(17) . . ?
C27 C28 C29A 110.3(4) . . ?
C32 C28 C29A 125.2(4) . . ?
C27 C28 C29 126.6(5) . . ?
C32 C28 C29 108.8(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 . . ?
C30 C29 C28 102.2(8) . . ?
C30 C29 H29A 111.3 . . ?
C28 C29 H29A 111.3 . . ?
C30 C29 H29B 111.3 . . ?
C28 C29 H29B 111.3 . . ?
H29A C29 H29B 109.2 . . ?
C29 C30 C31 108.7(6) . . ?
C29 C30 H30A 109.9 . . ?
C31 C30 H30A 109.9 . . ?
C29 C30 H30B 109.9 . . ?
C31 C30 H30B 109.9 . . ?
H30A C30 H30B 108.3 . . ?
C32 C31 C30 100.5(2) . . ?
C32 C31 H31A 111.7 . . ?
C30 C31 H31A 111.7 . . ?
C32 C31 H31B 111.7 . . ?
C30 C31 H31B 111.7 . . ?
H31A C31 H31B 109.4 . . ?
C27 C26A C30A 98.4(3) . . ?
C27 C26A H26D 112.1 . . ?
C30A C26A H26D 112.1 . . ?
C27 C26A H26E 112.1 . . ?
C30A C26A H26E 112.1 . . ?
H26D C26A H26E 109.7 . . ?
C28 C29A C30A 102.3(7) . . ?
C28 C29A H29C 111.3 . . ?
C30A C29A H29C 111.3 . . ?
C28 C29A H29D 111.3 . . ?
C30A C29A H29D 111.3 . . ?
H29C C29A H29D 109.2 . . ?
C26A C30A C29A 111.5(6) . . ?
C26A C30A H30C 109.3 . . ?
C29A C30A H30C 109.3 . . ?
C26A C30A H30D 109.3 . . ?
C29A C30A H30D 109.3 . . ?
H30C C30A H30D 108.0 . . ?
C32 C31A H31C 109.5 . . ?
C32 C31A H31D 109.5 . . ?
H31C C31A H31D 109.5 . . ?
C32 C31A H31E 109.5 . . ?
H31C C31A H31E 109.5 . . ?
H31D C31A H31E 109.5 . . ?
N4 C32 C28 121.75(18) . . ?
N4 C32 C31A 125.20(19) . . ?
C28 C32 C31A 113.05(17) . . ?
N4 C32 C31 125.20(19) . . ?
C28 C32 C31 113.05(17) . . ?
C38 C33 C34 120.60(18) . . ?
C38 C33 N4 119.98(18) . . ?
C34 C33 N4 118.92(17) . . ?
C35 C34 C33 118.53(19) . . ?
C35 C34 C41 120.9(2) . . ?
C33 C34 C41 120.55(19) . . ?
C34 C35 C36 122.5(2) . . ?
C34 C35 H35A 118.7 . . ?
C36 C35 H35A 118.7 . . ?
C35 C36 C37 117.6(2) . . ?
C35 C36 C40 120.4(2) . . ?
C37 C36 C40 122.0(2) . . ?
C38 C37 C36 122.5(2) . . ?
C38 C37 H37A 118.7 . . ?
C36 C37 H37A 118.7 . . ?
C37 C38 C33 118.11(19) . . ?
C37 C38 C39 121.28(19) . . ?
C33 C38 C39 120.58(19) . . ?
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 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C34 C41 H41A 109.5 . . ?
C34 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C34 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C47 121.25(18) . . ?
C43 C42 N3 118.63(18) . . ?
C47 C42 N3 120.03(18) . . ?
C44 C43 C42 118.15(19) . . ?
C44 C43 C49 120.58(19) . . ?
C42 C43 C49 121.27(18) . . ?
C43 C44 C45 121.9(2) . . ?
C43 C44 H44A 119.1 . . ?
C45 C44 H44A 119.1 . . ?
C46 C45 C44 118.66(19) . . ?
C46 C45 C50 120.8(2) . . ?
C44 C45 C50 120.5(2) . . ?
C45 C46 C47 121.9(2) . . ?
C45 C46 H46A 119.0 . . ?
C47 C46 H46A 119.0 . . ?
C46 C47 C42 118.13(19) . . ?
C46 C47 C48 120.2(2) . . ?
C42 C47 C48 121.62(19) . . ?
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 . . ?
C43 C49 H49A 109.5 . . ?
C43 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C43 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C45 C50 H50A 109.5 . . ?
C45 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C45 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?

_refine_diff_density_max         0.566
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.051



####################################################################### 
# 
# 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_20180112a_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2014501'
loop_
_audit_author_name
_audit_author_address
'Mengtao MA' 'Nanjing Forestry University'
_audit_update_record             
;
2020-07-07 deposited with the CCDC.	2020-09-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53 H62 Mg2 N4'
_chemical_formula_weight         803.68

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

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

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

_cell_length_a                   12.9060(11)
_cell_length_b                   16.3663(14)
_cell_length_c                   22.729(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4800.9(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    7887
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      22.66

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_F_000             1728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.088
_shelx_estimated_absorpt_T_min   0.983
_shelx_estimated_absorpt_T_max   0.983
_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                   ?
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON 100'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59143
_diffrn_reflns_av_unetI/netI     0.0783
_diffrn_reflns_av_R_equivalents  0.1618
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.200
_diffrn_reflns_theta_max         25.092
_diffrn_reflns_theta_full        25.092
_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             4264
_reflns_number_gt                2332
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0675P)²+2.5570P] 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         4264
_refine_ls_number_parameters     342
_refine_ls_number_restraints     281
_refine_ls_R_factor_all          0.1484
_refine_ls_R_factor_gt           0.0656
_refine_ls_wR_factor_ref         0.1641
_refine_ls_wR_factor_gt          0.1306
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      0.993
_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_1 C 1.1107(9) 0.6167(8) 0.5282(6) 0.105(5) Uani 0.5 1 d D U P A -1
H1A_1 H 1.161767 0.625716 0.496899 0.157 Uiso 0.5 1 calc R U P A -1
H1B_1 H 1.146713 0.606934 0.565465 0.157 Uiso 0.5 1 calc R U P A -1
H1C_1 H 1.066480 0.665118 0.531900 0.157 Uiso 0.5 1 calc R U P A -1
C2_1 C 1.0452(7) 0.5438(6) 0.5132(4) 0.063(3) Uani 0.5 1 d D U P A -1
C3_1 C 1.0418(10) 0.4775(7) 0.5502(6) 0.056(3) Uani 0.5 1 d D U P A -1
H3_1 H 1.082499 0.477408 0.585081 0.067 Uiso 0.5 1 calc R U P A -1
C4_1 C 0.9807(8) 0.4120(6) 0.5375(4) 0.071(3) Uani 0.5 1 d D U P A -1
H4_1 H 0.976534 0.367532 0.564339 0.085 Uiso 0.5 1 calc R U P A -1
C5_1 C 0.9258(10) 0.4100(8) 0.4867(5) 0.075(3) Uani 0.5 1 d D U P A -1
H5_1 H 0.885823 0.363243 0.476921 0.090 Uiso 0.5 1 calc R U P A -1
C6_1 C 0.9283(8) 0.4751(7) 0.4498(5) 0.076(3) Uani 0.5 1 d D U P A -1
H6_1 H 0.887975 0.474137 0.414858 0.091 Uiso 0.5 1 calc R U P A -1
C7_1 C 0.9875(12) 0.5417(9) 0.4621(6) 0.075(4) Uani 0.5 1 d D U P A -1
H7_1 H 0.989086 0.586531 0.435609 0.090 Uiso 0.5 1 calc R U P A -1
Mg1 Mg 0.50504(7) 0.66519(6) 0.31188(4) 0.0387(3) Uani 1 1 d . . . . .
C1 C 0.5914(3) 0.4471(2) 0.3452(2) 0.0922(15) Uani 1 1 d . . . . .
H1A H 0.532838 0.471717 0.324280 0.138 Uiso 1 1 calc R U . . .
H1B H 0.579203 0.450310 0.387736 0.138 Uiso 1 1 calc R U . . .
H1C H 0.598354 0.389704 0.333563 0.138 Uiso 1 1 calc R U . . .
N1 N 0.61124(17) 0.61783(14) 0.36816(10) 0.0309(6) Uani 1 1 d . . . . .
N2 N 0.41145(17) 0.69944(14) 0.37965(10) 0.0341(6) Uani 1 1 d . . . . .
C2 C 0.6898(3) 0.4926(2) 0.33003(14) 0.0474(9) Uani 1 1 d . . . . .
C4 C 0.8594(3) 0.4946(3) 0.28819(15) 0.0654(11) Uani 1 1 d . . . . .
H4 H 0.915589 0.466527 0.270254 0.078 Uiso 1 1 calc R U . . .
C3 C 0.7719(3) 0.4532(2) 0.30364(16) 0.0634(11) Uani 1 1 d . . . . .
H3 H 0.767454 0.396219 0.296083 0.076 Uiso 1 1 calc R U . . .
C5 C 0.8661(2) 0.5759(3) 0.29850(15) 0.0590(10) Uani 1 1 d . . . . .
H5 H 0.926775 0.604400 0.286829 0.071 Uiso 1 1 calc R U . . .
C6 C 0.7855(2) 0.6192(2) 0.32602(13) 0.0426(8) Uani 1 1 d . . . . .
C7 C 0.6973(2) 0.57579(17) 0.34272(12) 0.0295(7) Uani 1 1 d . . . . .
C8 C 0.7932(3) 0.7090(2) 0.3368(2) 0.0780(13) Uani 1 1 d . . . . .
H8A H 0.746177 0.737991 0.310134 0.117 Uiso 1 1 calc R U . . .
H8B H 0.864486 0.727150 0.329720 0.117 Uiso 1 1 calc R U . . .
H8C H 0.773978 0.720880 0.377635 0.117 Uiso 1 1 calc R U . . .
C9 C 0.6038(2) 0.62066(17) 0.42665(13) 0.0342(7) Uani 1 1 d D U . . .
C10 C 0.6847(11) 0.5845(11) 0.4636(5) 0.042(2) Uani 0.698(5) 1 d D U P B 1
H10A H 0.748368 0.618324 0.463175 0.050 Uiso 0.698(5) 1 calc R U P B 1
H10B H 0.702033 0.528531 0.450398 0.050 Uiso 0.698(5) 1 calc R U P B 1
C11 C 0.6341(4) 0.5837(3) 0.52596(19) 0.0485(13) Uani 0.698(5) 1 d D U P B 1
H11A H 0.598816 0.531004 0.533548 0.058 Uiso 0.698(5) 1 calc R U P B 1
H11B H 0.686592 0.593055 0.556980 0.058 Uiso 0.698(5) 1 calc R U P B 1
C12 C 0.5575(4) 0.6527(4) 0.5237(2) 0.0508(14) Uani 0.698(5) 1 d D U P B 1
H12A H 0.590132 0.704662 0.536052 0.061 Uiso 0.698(5) 1 calc R U P B 1
H12B H 0.497358 0.641484 0.549510 0.061 Uiso 0.698(5) 1 calc R U P B 1
C13 C 0.524288 0.656328 0.458782 0.040 Uani 0.6984 1 d D U P B 1
C15 C 0.3606(10) 0.7282(11) 0.4845(4) 0.053(2) Uani 0.698(5) 1 d D U P B 1
H15A H 0.303358 0.757397 0.465491 0.080 Uiso 0.698(5) 1 calc R U P B 1
H15B H 0.398990 0.766010 0.509879 0.080 Uiso 0.698(5) 1 calc R U P B 1
H15C H 0.332791 0.683356 0.508337 0.080 Uiso 0.698(5) 1 calc R U P B 1
C10A C 0.358(3) 0.723(3) 0.4786(10) 0.071(5) Uani 0.302(5) 1 d D U P B 2
H10C H 0.287604 0.702702 0.469534 0.085 Uiso 0.302(5) 1 calc R U P B 2
H10D H 0.356560 0.783897 0.479762 0.085 Uiso 0.302(5) 1 calc R U P B 2
C11A C 0.4001(10) 0.6871(9) 0.5364(5) 0.075(3) Uani 0.302(5) 1 d D U P B 2
H11C H 0.400094 0.729370 0.567549 0.090 Uiso 0.302(5) 1 calc R U P B 2
H11D H 0.355399 0.641387 0.549399 0.090 Uiso 0.302(5) 1 calc R U P B 2
C12A C 0.5090(10) 0.6568(11) 0.5260(5) 0.056(3) Uani 0.302(5) 1 d D U P B 2
H12C H 0.517072 0.600194 0.540557 0.068 Uiso 0.302(5) 1 calc R U P B 2
H12D H 0.559907 0.692233 0.546289 0.068 Uiso 0.302(5) 1 calc R U P B 2
C13A C 0.5244(7) 0.6604(6) 0.4593(4) 0.036(2) Uani 0.302(5) 1 d D U P B 2
C15A C 0.690(2) 0.585(2) 0.4731(13) 0.038(4) Uani 0.302(5) 1 d D U P B 2
H15D H 0.654662 0.554287 0.504355 0.057 Uiso 0.302(5) 1 calc R U P B 2
H15E H 0.728950 0.630129 0.490362 0.057 Uiso 0.302(5) 1 calc R U P B 2
H15F H 0.737683 0.548209 0.452240 0.057 Uiso 0.302(5) 1 calc R U P B 2
C14 C 0.4342(2) 0.69326(18) 0.43690(13) 0.0386(8) Uani 1 1 d D . . . .
C16 C 0.3123(2) 0.73029(18) 0.36220(13) 0.0340(7) Uani 1 1 d . . . . .
C17 C 0.2994(2) 0.81265(19) 0.34888(14) 0.0430(8) Uani 1 1 d . . . . .
C18 C 0.3882(3) 0.8713(2) 0.35736(19) 0.0720(12) Uani 1 1 d . . . . .
H18A H 0.451011 0.848490 0.339497 0.108 Uiso 1 1 calc R U . . .
H18B H 0.399875 0.879919 0.399515 0.108 Uiso 1 1 calc R U . . .
H18C H 0.371593 0.923574 0.338593 0.108 Uiso 1 1 calc R U . . .
C19 C 0.2038(3) 0.8395(2) 0.32845(15) 0.0561(10) Uani 1 1 d . . . . .
H19 H 0.194526 0.895684 0.319375 0.067 Uiso 1 1 calc R U . . .
C20 C 0.1230(3) 0.7866(3) 0.32117(15) 0.0622(11) Uani 1 1 d . . . . .
H20 H 0.058072 0.805869 0.307263 0.075 Uiso 1 1 calc R U . . .
C21 C 0.1363(3) 0.7057(3) 0.33406(17) 0.0626(11) Uani 1 1 d . . . . .
H21 H 0.079690 0.669228 0.329230 0.075 Uiso 1 1 calc R U . . .
C22 C 0.2305(2) 0.6754(2) 0.35403(15) 0.0463(9) Uani 1 1 d . . . . .
C23 C 0.2446(3) 0.5861(2) 0.3666(2) 0.0765(13) Uani 1 1 d . . . . .
H23A H 0.177935 0.557968 0.362638 0.115 Uiso 1 1 calc R U . . .
H23B H 0.270854 0.579051 0.406720 0.115 Uiso 1 1 calc R U . . .
H23C H 0.294296 0.562889 0.338567 0.115 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_1 C2_1 1.502(14) . ?
C1_1 H1A_1 0.9800 . ?
C1_1 H1B_1 0.9800 . ?
C1_1 H1C_1 0.9800 . ?
C2_1 C3_1 1.375(11) . ?
C2_1 C7_1 1.379(11) . ?
C3_1 C4_1 1.363(10) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.356(11) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.355(12) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.360(11) . ?
C6_1 H6_1 0.9500 . ?
C7_1 H7_1 0.9500 . ?
Mg1 N1 2.029(2) . ?
Mg1 N2 2.036(2) . ?
Mg1 Mg1 2.8158(19) 3_655 ?
C1 C2 1.513(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
N1 C9 1.334(3) . ?
N1 C7 1.429(3) . ?
N2 C14 1.338(4) . ?
N2 C16 1.432(4) . ?
C2 C3 1.379(4) . ?
C2 C7 1.395(4) . ?
C4 C5 1.353(5) . ?
C4 C3 1.363(5) . ?
C4 H4 0.9500 . ?
C3 H3 0.9500 . ?
C5 C6 1.405(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.394(4) . ?
C6 C8 1.494(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C13 1.388(3) . ?
C9 C13A 1.423(8) . ?
C9 C10 1.465(14) . ?
C9 C15A 1.64(3) . ?
C10 C11 1.561(14) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.501(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.538(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.402(3) . ?
C15 C14 1.550(10) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C10A C14 1.45(2) . ?
C10A C11A 1.54(2) . ?
C10A H10C 0.9900 . ?
C10A H10D 0.9900 . ?
C11A C12A 1.509(14) . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
C12A C13A 1.529(12) . ?
C12A H12C 0.9900 . ?
C12A H12D 0.9900 . ?
C13A C14 1.380(9) . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16 C17 1.391(4) . ?
C16 C22 1.399(4) . ?
C17 C19 1.389(4) . ?
C17 C18 1.508(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.365(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.367(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.389(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.500(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 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
C2_1 C1_1 H1A_1 109.5 . . ?
C2_1 C1_1 H1B_1 109.5 . . ?
H1A_1 C1_1 H1B_1 109.5 . . ?
C2_1 C1_1 H1C_1 109.5 . . ?
H1A_1 C1_1 H1C_1 109.5 . . ?
H1B_1 C1_1 H1C_1 109.5 . . ?
C3_1 C2_1 C7_1 118.6(9) . . ?
C3_1 C2_1 C1_1 120.4(11) . . ?
C7_1 C2_1 C1_1 121.0(11) . . ?
C4_1 C3_1 C2_1 120.6(10) . . ?
C4_1 C3_1 H3_1 119.7 . . ?
C2_1 C3_1 H3_1 119.7 . . ?
C5_1 C4_1 C3_1 120.1(10) . . ?
C5_1 C4_1 H4_1 120.0 . . ?
C3_1 C4_1 H4_1 120.0 . . ?
C6_1 C5_1 C4_1 119.8(11) . . ?
C6_1 C5_1 H5_1 120.1 . . ?
C4_1 C5_1 H5_1 120.1 . . ?
C5_1 C6_1 C7_1 121.0(11) . . ?
C5_1 C6_1 H6_1 119.5 . . ?
C7_1 C6_1 H6_1 119.5 . . ?
C6_1 C7_1 C2_1 119.8(10) . . ?
C6_1 C7_1 H7_1 120.1 . . ?
C2_1 C7_1 H7_1 120.1 . . ?
N1 Mg1 N2 91.66(10) . . ?
N1 Mg1 Mg1 131.38(8) . 3_655 ?
N2 Mg1 Mg1 136.74(9) . 3_655 ?
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 . . ?
C9 N1 C7 118.4(2) . . ?
C9 N1 Mg1 124.51(18) . . ?
C7 N1 Mg1 117.01(17) . . ?
C14 N2 C16 119.5(2) . . ?
C14 N2 Mg1 125.79(19) . . ?
C16 N2 Mg1 114.70(18) . . ?
C3 C2 C7 119.5(3) . . ?
C3 C2 C1 120.9(3) . . ?
C7 C2 C1 119.5(3) . . ?
C5 C4 C3 119.8(3) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C3 C2 121.1(4) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C4 C5 C6 121.7(3) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C7 C6 C5 117.9(3) . . ?
C7 C6 C8 120.7(3) . . ?
C5 C6 C8 121.3(3) . . ?
C6 C7 C2 119.9(3) . . ?
C6 C7 N1 120.0(3) . . ?
C2 C7 N1 119.9(2) . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C13 126.3(2) . . ?
N1 C9 C13A 126.1(4) . . ?
N1 C9 C10 120.4(6) . . ?
C13 C9 C10 113.3(5) . . ?
N1 C9 C15A 125.4(11) . . ?
C13A C9 C15A 108.4(11) . . ?
C9 C10 C11 103.0(8) . . ?
C9 C10 H10A 111.2 . . ?
C11 C10 H10A 111.2 . . ?
C9 C10 H10B 111.2 . . ?
C11 C10 H10B 111.2 . . ?
H10A C10 H10B 109.1 . . ?
C12 C11 C10 103.8(6) . . ?
C12 C11 H11A 111.0 . . ?
C10 C11 H11A 111.0 . . ?
C12 C11 H11B 111.0 . . ?
C10 C11 H11B 111.0 . . ?
H11A C11 H11B 109.0 . . ?
C11 C12 C13 104.2(4) . . ?
C11 C12 H12A 110.9 . . ?
C13 C12 H12A 110.9 . . ?
C11 C12 H12B 110.9 . . ?
C13 C12 H12B 110.9 . . ?
H12A C12 H12B 108.9 . . ?
C9 C13 C14 127.42(17) . . ?
C9 C13 C12 106.4(2) . . ?
C14 C13 C12 126.1(2) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C10A C11A 100.7(14) . . ?
C14 C10A H10C 111.6 . . ?
C11A C10A H10C 111.6 . . ?
C14 C10A H10D 111.6 . . ?
C11A C10A H10D 111.6 . . ?
H10C C10A H10D 109.4 . . ?
C12A C11A C10A 108.8(12) . . ?
C12A C11A H11C 109.9 . . ?
C10A C11A H11C 109.9 . . ?
C12A C11A H11D 109.9 . . ?
C10A C11A H11D 109.9 . . ?
H11C C11A H11D 108.3 . . ?
C11A C12A C13A 105.3(9) . . ?
C11A C12A H12C 110.7 . . ?
C13A C12A H12C 110.7 . . ?
C11A C12A H12D 110.7 . . ?
C13A C12A H12D 110.7 . . ?
H12C C12A H12D 108.8 . . ?
C14 C13A C9 126.3(6) . . ?
C14 C13A C12A 105.7(7) . . ?
C9 C13A C12A 126.4(8) . . ?
C9 C15A H15D 109.5 . . ?
C9 C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C9 C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
N2 C14 C13A 125.0(4) . . ?
N2 C14 C13 124.1(2) . . ?
N2 C14 C10A 117.4(10) . . ?
C13A C14 C10A 117.6(10) . . ?
N2 C14 C15 121.1(4) . . ?
C13 C14 C15 114.8(4) . . ?
C17 C16 C22 120.2(3) . . ?
C17 C16 N2 120.6(3) . . ?
C22 C16 N2 119.0(3) . . ?
C19 C17 C16 119.0(3) . . ?
C19 C17 C18 121.1(3) . . ?
C16 C17 C18 119.9(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C17 121.2(3) . . ?
C20 C19 H19 119.4 . . ?
C17 C19 H19 119.4 . . ?
C19 C20 C21 119.5(3) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C20 C21 C22 121.7(3) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C21 C22 C16 118.3(3) . . ?
C21 C22 C23 121.1(3) . . ?
C16 C22 C23 120.6(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

_refine_diff_density_max         0.359
_refine_diff_density_min         -0.189
_refine_diff_density_rms         0.044



