# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_FO7405_(BODDI)2(MgH)4_a
_database_code_depnum_ccdc_archive 'CCDC 2250664'
loop_
_audit_author_name
_audit_author_address
'Helmar Goerls'
;University Jena
Germany
;
_audit_update_record             
;
2023-03-22 deposited with the CCDC.	2023-05-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C33 H48 Mg2 N2 O2), C7 H8'
_chemical_formula_sum            'C73 H104 Mg4 N4 O4'
_chemical_formula_weight         1198.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   18.6792(8)
_cell_length_b                   26.1398(13)
_cell_length_c                   15.8494(6)
_cell_angle_alpha                90
_cell_angle_beta                 112.900(2)
_cell_angle_gamma                90
_cell_volume                     7128.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    22101
_cell_measurement_theta_min      1.417
_cell_measurement_theta_max      25.681

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_F_000             2600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.088
_exptl_absorpt_coefficient_mu    0.099
_shelx_estimated_absorpt_T_min   0.989
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6392
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi + omega - scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22100
_diffrn_reflns_av_unetI/netI     0.0819
_diffrn_reflns_av_R_equivalents  0.1092
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.558
_diffrn_reflns_theta_max         25.681
_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             6770
_reflns_number_gt                4891
_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       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0149P)²+27.9392P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6770
_refine_ls_number_parameters     404
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1264
_refine_ls_R_factor_gt           0.0851
_refine_ls_wR_factor_ref         0.1586
_refine_ls_wR_factor_gt          0.1438
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_restrained_S_all      1.178
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.55669(6) 0.55483(4) 0.34441(7) 0.0163(3) Uani 1 1 d . . . . .
Mg2 Mg 0.53053(7) 0.67828(5) 0.34232(8) 0.0205(3) Uani 1 1 d . . . . .
O1 O 0.58359(13) 0.61905(9) 0.41687(15) 0.0183(5) Uani 1 1 d . . . . .
O2 O 0.49594(14) 0.52649(9) 0.42038(16) 0.0225(6) Uani 1 1 d . . . . .
N1 N 0.67006(15) 0.52993(11) 0.40240(19) 0.0179(6) Uani 1 1 d . . . . .
N2 N 0.54467(16) 0.71982(11) 0.45765(19) 0.0193(6) Uani 1 1 d . . . . .
C1 C 0.71097(19) 0.50092(14) 0.3573(2) 0.0203(8) Uani 1 1 d . . . . .
C2 C 0.7111(2) 0.44757(15) 0.3579(3) 0.0270(9) Uani 1 1 d . . . . .
C3 C 0.7558(2) 0.42157(15) 0.3190(2) 0.0273(9) Uani 1 1 d . . . . .
H3A H 0.755209 0.385231 0.317843 0.033 Uiso 1 1 calc R U . . .
C4 C 0.8009(2) 0.44775(15) 0.2820(2) 0.0277(9) Uani 1 1 d . . . . .
H4A H 0.833516 0.429551 0.258922 0.033 Uiso 1 1 calc R U . . .
C5 C 0.7984(2) 0.50057(15) 0.2787(2) 0.0260(8) Uani 1 1 d . . . . .
H5A H 0.827907 0.518328 0.250800 0.031 Uiso 1 1 calc R U . . .
C6 C 0.7538(2) 0.52833(14) 0.3152(2) 0.0217(8) Uani 1 1 d . . . . .
C7 C 0.6639(3) 0.41727(15) 0.4008(3) 0.0376(11) Uani 1 1 d . . . . .
H7A H 0.636092 0.442409 0.424727 0.045 Uiso 1 1 calc R U . . .
C8 C 0.6033(3) 0.3841(2) 0.3307(3) 0.0612(16) Uani 1 1 d . . . . .
H8A H 0.569465 0.405484 0.280160 0.092 Uiso 1 1 calc R U . . .
H8B H 0.572069 0.366812 0.359579 0.092 Uiso 1 1 calc R U . . .
H8C H 0.629042 0.358473 0.307093 0.092 Uiso 1 1 calc R U . . .
C9 C 0.7155(3) 0.38459(19) 0.4812(3) 0.0544(14) Uani 1 1 d . . . . .
H9A H 0.753875 0.406433 0.526870 0.082 Uiso 1 1 calc R U . . .
H9B H 0.742314 0.358808 0.459374 0.082 Uiso 1 1 calc R U . . .
H9C H 0.683326 0.367525 0.509051 0.082 Uiso 1 1 calc R U . . .
C10 C 0.7462(2) 0.58588(15) 0.3035(3) 0.0282(9) Uani 1 1 d . . . . .
H10A H 0.730157 0.599744 0.352273 0.034 Uiso 1 1 calc R U . . .
C11 C 0.6812(3) 0.59790(16) 0.2102(3) 0.0388(10) Uani 1 1 d . . . . .
H11A H 0.633162 0.580880 0.205985 0.058 Uiso 1 1 calc R U . . .
H11B H 0.696217 0.585544 0.161080 0.058 Uiso 1 1 calc R U . . .
H11C H 0.672719 0.634954 0.204190 0.058 Uiso 1 1 calc R U . . .
C12 C 0.8219(3) 0.61281(17) 0.3123(3) 0.0434(11) Uani 1 1 d . . . . .
H12A H 0.863020 0.604285 0.371540 0.065 Uiso 1 1 calc R U . . .
H12B H 0.813678 0.649912 0.308134 0.065 Uiso 1 1 calc R U . . .
H12C H 0.837219 0.601432 0.262814 0.065 Uiso 1 1 calc R U . . .
C13 C 0.71130(19) 0.54397(13) 0.4892(2) 0.0190(8) Uani 1 1 d . . . . .
C14 C 0.68650(19) 0.57937(13) 0.5389(2) 0.0179(7) Uani 1 1 d . . . . .
H14A H 0.711370 0.576871 0.603624 0.022 Uiso 1 1 calc R U . . .
C15 C 0.63012(19) 0.61786(13) 0.5061(2) 0.0169(7) Uani 1 1 d . . . . .
C16 C 0.62385(19) 0.65628(13) 0.5651(2) 0.0192(8) Uani 1 1 d . . . . .
H16A H 0.649401 0.649327 0.628739 0.023 Uiso 1 1 calc R U . . .
C17 C 0.5851(2) 0.70331(13) 0.5430(2) 0.0193(8) Uani 1 1 d . . . . .
C18 C 0.5939(2) 0.73730(14) 0.6244(2) 0.0268(9) Uani 1 1 d . . . . .
H18A H 0.605999 0.772305 0.612029 0.040 Uiso 1 1 calc R U . . .
H18B H 0.636147 0.724270 0.679221 0.040 Uiso 1 1 calc R U . . .
H18C H 0.545300 0.737225 0.634246 0.040 Uiso 1 1 calc R U . . .
C19 C 0.7931(2) 0.52345(14) 0.5382(2) 0.0258(8) Uani 1 1 d . . . . .
H19A H 0.793143 0.486347 0.529441 0.039 Uiso 1 1 calc R U . . .
H19B H 0.811091 0.531078 0.603802 0.039 Uiso 1 1 calc R U . . .
H19C H 0.827886 0.539684 0.513213 0.039 Uiso 1 1 calc R U . . .
C20 C 0.5168(2) 0.77193(13) 0.4454(2) 0.0202(8) Uani 1 1 d . . . . .
C21 C 0.5610(2) 0.80952(13) 0.4232(2) 0.0225(8) Uani 1 1 d . . . . .
C22 C 0.5360(2) 0.85981(14) 0.4143(3) 0.0286(9) Uani 1 1 d . . . . .
H22A H 0.565981 0.885545 0.401074 0.034 Uiso 1 1 calc R U . . .
C23 C 0.4680(2) 0.87333(15) 0.4242(3) 0.0306(9) Uani 1 1 d . . . . .
H23A H 0.452141 0.908129 0.419067 0.037 Uiso 1 1 calc R U . . .
C24 C 0.4234(2) 0.83611(14) 0.4417(3) 0.0281(9) Uani 1 1 d . . . . .
H24A H 0.376317 0.845558 0.447153 0.034 Uiso 1 1 calc R U . . .
C25 C 0.4459(2) 0.78476(14) 0.4515(3) 0.0247(8) Uani 1 1 d . . . . .
C26 C 0.6372(2) 0.79623(14) 0.4133(2) 0.0253(8) Uani 1 1 d . . . . .
H26A H 0.638546 0.758276 0.406188 0.030 Uiso 1 1 calc R U . . .
C27 C 0.6426(2) 0.82075(18) 0.3286(3) 0.0385(10) Uani 1 1 d . . . . .
H27A H 0.596923 0.811269 0.274220 0.058 Uiso 1 1 calc R U . . .
H27B H 0.689735 0.808675 0.321673 0.058 Uiso 1 1 calc R U . . .
H27C H 0.644783 0.858045 0.335461 0.058 Uiso 1 1 calc R U . . .
C28 C 0.7071(2) 0.81112(16) 0.5003(3) 0.0320(9) Uani 1 1 d . . . . .
H28A H 0.705377 0.791908 0.552585 0.048 Uiso 1 1 calc R U . . .
H28B H 0.705169 0.847862 0.511514 0.048 Uiso 1 1 calc R U . . .
H28C H 0.755289 0.803086 0.492295 0.048 Uiso 1 1 calc R U . . .
C29 C 0.3916(2) 0.74491(15) 0.4644(3) 0.0305(9) Uani 1 1 d . . . . .
H29A H 0.418668 0.711069 0.474739 0.037 Uiso 1 1 calc R U . . .
C30 C 0.3174(2) 0.74081(16) 0.3771(3) 0.0381(10) Uani 1 1 d . . . . .
H30A H 0.331334 0.733828 0.324659 0.057 Uiso 1 1 calc R U . . .
H30B H 0.288541 0.773064 0.367078 0.057 Uiso 1 1 calc R U . . .
H30C H 0.284991 0.712915 0.383869 0.057 Uiso 1 1 calc R U . . .
C31 C 0.3712(3) 0.75614(17) 0.5476(3) 0.0403(11) Uani 1 1 d . . . . .
H31A H 0.418968 0.757370 0.603101 0.060 Uiso 1 1 calc R U . . .
H31B H 0.337231 0.729070 0.553686 0.060 Uiso 1 1 calc R U . . .
H31C H 0.344379 0.789131 0.538997 0.060 Uiso 1 1 calc R U . . .
C32 C 0.4741(2) 0.47299(14) 0.4166(2) 0.0247(8) Uani 1 1 d . . . . .
H32A H 0.484598 0.455425 0.367283 0.030 Uiso 1 1 calc R U . . .
H32B H 0.417895 0.470075 0.403225 0.030 Uiso 1 1 calc R U . . .
C33 C 0.4794(2) 0.55163(14) 0.4924(2) 0.0233(8) Uani 1 1 d . . . . .
H33A H 0.423262 0.548916 0.479465 0.028 Uiso 1 1 calc R U . . .
H33B H 0.492937 0.588364 0.494568 0.028 Uiso 1 1 calc R U . . .
C1T C 1.000000 0.5179(3) 0.750000 0.0514(18) Uani 1 2 d S T P . .
H1TA H 1.000000 0.554284 0.749998 0.062 Uiso 1 2 calc R U P . .
C2T C 0.9859(3) 0.4923(2) 0.6716(4) 0.0538(13) Uani 1 1 d . . . . .
H2TA H 0.976368 0.510815 0.616640 0.065 Uiso 1 1 calc R U . . .
C3T C 0.9853(3) 0.4395(2) 0.6700(3) 0.0522(13) Uani 1 1 d . . . . .
H3TA H 0.974681 0.421933 0.613917 0.063 Uiso 1 1 calc R U . . .
C4T C 1.000000 0.4117(3) 0.750000 0.0497(18) Uani 1 2 d S T P . .
C5T C 1.000000 0.3544(3) 0.750000 0.096(3) Uani 1 2 d S T P . .
H5TA H 1.009587 0.341898 0.811756 0.144 Uiso 0.5 1 calc R U P . .
H5TB H 1.040962 0.341898 0.731092 0.144 Uiso 0.5 1 calc R U P . .
H5TC H 0.949451 0.341898 0.707153 0.144 Uiso 0.5 1 calc R U P . .
H1M1 H 0.500000 0.5090(19) 0.250000 0.029(15) Uiso 1 2 d S . P . .
H112 H 0.500000 0.6021(17) 0.250000 0.016(12) Uiso 1 2 d S . P . .
H1M2 H 0.564(2) 0.6922(15) 0.250(3) 0.037(11) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O1 1.985(3) . ?
Mg1 N1 2.059(3) . ?
Mg1 O2 2.086(3) . ?
Mg1 H1M1 1.89(3) . ?
Mg1 H112 1.91(3) . ?
Mg2 O1 1.966(3) . ?
Mg2 N2 2.053(3) . ?
Mg2 H112 2.40(4) . ?
Mg2 H1M2 1.84(4) . ?
Mg2 H1M2 1.84(4) 2_655 ?
O1 C15 1.341(4) . ?
O2 C33 1.451(4) . ?
O2 C32 1.452(4) . ?
N1 C13 1.340(4) . ?
N1 C1 1.448(4) . ?
N2 C17 1.338(4) . ?
N2 C20 1.444(4) . ?
C1 C2 1.394(5) . ?
C1 C6 1.418(5) . ?
C2 C3 1.393(5) . ?
C2 C7 1.527(5) . ?
C3 C4 1.382(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.382(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.391(5) . ?
C5 H5A 0.9500 . ?
C6 C10 1.516(5) . ?
C7 C8 1.513(6) . ?
C7 C9 1.525(6) . ?
C7 H7A 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.536(5) . ?
C10 C11 1.537(5) . ?
C10 H10A 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.406(5) . ?
C13 C19 1.517(5) . ?
C14 C15 1.402(5) . ?
C14 H14A 0.9500 . ?
C15 C16 1.409(5) . ?
C16 C17 1.400(5) . ?
C16 H16A 0.9500 . ?
C17 C18 1.522(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C25 1.405(5) . ?
C20 C21 1.413(5) . ?
C21 C22 1.384(5) . ?
C21 C26 1.531(5) . ?
C22 C23 1.385(5) . ?
C22 H22A 0.9500 . ?
C23 C24 1.376(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.397(5) . ?
C24 H24A 0.9500 . ?
C25 C29 1.522(5) . ?
C26 C27 1.528(5) . ?
C26 C28 1.535(5) . ?
C26 H26A 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.535(6) . ?
C29 C31 1.536(5) . ?
C29 H29A 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.507(5) 5_666 ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C1T C2T 1.344(6) 2_756 ?
C1T C2T 1.344(6) . ?
C1T H1TA 0.9500 . ?
C2T C3T 1.383(7) . ?
C2T H2TA 0.9500 . ?
C3T C4T 1.392(6) . ?
C3T H3TA 0.9500 . ?
C4T C5T 1.499(10) . ?
C5T H5TA 0.9800 . ?
C5T H5TB 0.9800 . ?
C5T H5TC 0.9800 . ?
C5T H5TA 0.9800 2_756 ?
C5T H5TB 0.9800 2_756 ?
C5T H5TC 0.9800(15) 2_756 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mg1 N1 91.39(11) . . ?
O1 Mg1 O2 92.21(10) . . ?
N1 Mg1 O2 109.04(11) . . ?
O1 Mg1 H1M1 158.9(11) . . ?
N1 Mg1 H1M1 108.4(8) . . ?
O2 Mg1 H1M1 88.2(5) . . ?
Mg1 Mg1 H1M1 39.4(12) 2_655 . ?
Mg2 Mg1 H1M1 125.8(12) . . ?
O1 Mg1 H112 81.1(10) . . ?
N1 Mg1 H112 135.6(3) . . ?
O2 Mg1 H112 114.92(15) . . ?
Mg1 Mg1 H112 40.3(10) 2_655 . ?
Mg2 Mg1 H112 47.0(10) . . ?
H1M1 Mg1 H112 79.7(16) . . ?
O1 Mg2 N2 91.22(11) . . ?
O1 Mg2 H112 70.0(6) . . ?
N2 Mg2 H112 153.9(5) . . ?
Mg2 Mg2 H112 55.9(6) 2_655 . ?
Mg1 Mg2 H112 35.5(6) . . ?
O1 Mg2 H1M2 112.7(12) . . ?
N2 Mg2 H1M2 129.6(12) . . ?
Mg2 Mg2 H1M2 42.9(12) 2_655 . ?
Mg1 Mg2 H1M2 96.2(12) . . ?
H112 Mg2 H1M2 75.8(13) . . ?
O1 Mg2 H1M2 137.6(12) . 2_655 ?
N2 Mg2 H1M2 110.8(12) . 2_655 ?
Mg2 Mg2 H1M2 42.8(11) 2_655 2_655 ?
Mg1 Mg2 H1M2 107.3(12) . 2_655 ?
H112 Mg2 H1M2 75.7(13) . 2_655 ?
H1M2 Mg2 H1M2 81.1(18) . 2_655 ?
C15 O1 Mg2 128.3(2) . . ?
C15 O1 Mg1 120.3(2) . . ?
Mg2 O1 Mg1 111.31(11) . . ?
C33 O2 C32 109.0(3) . . ?
C33 O2 Mg1 128.6(2) . . ?
C32 O2 Mg1 121.7(2) . . ?
C13 N1 C1 116.6(3) . . ?
C13 N1 Mg1 116.9(2) . . ?
C1 N1 Mg1 126.4(2) . . ?
C17 N2 C20 118.2(3) . . ?
C17 N2 Mg2 123.8(2) . . ?
C20 N2 Mg2 117.7(2) . . ?
C2 C1 C6 120.6(3) . . ?
C2 C1 N1 121.3(3) . . ?
C6 C1 N1 118.0(3) . . ?
C3 C2 C1 119.0(4) . . ?
C3 C2 C7 119.5(3) . . ?
C1 C2 C7 121.5(3) . . ?
C4 C3 C2 121.1(4) . . ?
C4 C3 H3A 119.5 . . ?
C2 C3 H3A 119.5 . . ?
C5 C4 C3 119.6(3) . . ?
C5 C4 H4A 120.2 . . ?
C3 C4 H4A 120.2 . . ?
C4 C5 C6 121.5(4) . . ?
C4 C5 H5A 119.3 . . ?
C6 C5 H5A 119.3 . . ?
C5 C6 C1 118.1(3) . . ?
C5 C6 C10 120.6(3) . . ?
C1 C6 C10 121.1(3) . . ?
C8 C7 C9 109.9(4) . . ?
C8 C7 C2 111.6(4) . . ?
C9 C7 C2 112.2(4) . . ?
C8 C7 H7A 107.7 . . ?
C9 C7 H7A 107.7 . . ?
C2 C7 H7A 107.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C12 113.9(3) . . ?
C6 C10 C11 108.8(3) . . ?
C12 C10 C11 110.4(3) . . ?
C6 C10 H10A 107.8 . . ?
C12 C10 H10A 107.8 . . ?
C11 C10 H10A 107.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C14 124.9(3) . . ?
N1 C13 C19 119.5(3) . . ?
C14 C13 C19 115.5(3) . . ?
C15 C14 C13 128.9(3) . . ?
C15 C14 H14A 115.5 . . ?
C13 C14 H14A 115.5 . . ?
O1 C15 C14 119.5(3) . . ?
O1 C15 C16 119.8(3) . . ?
C14 C15 C16 120.6(3) . . ?
C17 C16 C15 128.9(3) . . ?
C17 C16 H16A 115.6 . . ?
C15 C16 H16A 115.6 . . ?
N2 C17 C16 124.8(3) . . ?
N2 C17 C18 120.0(3) . . ?
C16 C17 C18 115.2(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 . . ?
C13 C19 H19A 109.5 . . ?
C13 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C13 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C20 C21 120.5(3) . . ?
C25 C20 N2 121.1(3) . . ?
C21 C20 N2 118.3(3) . . ?
C22 C21 C20 118.7(3) . . ?
C22 C21 C26 119.7(3) . . ?
C20 C21 C26 121.6(3) . . ?
C21 C22 C23 121.2(4) . . ?
C21 C22 H22A 119.4 . . ?
C23 C22 H22A 119.4 . . ?
C24 C23 C22 119.7(4) . . ?
C24 C23 H23A 120.2 . . ?
C22 C23 H23A 120.2 . . ?
C23 C24 C25 121.5(4) . . ?
C23 C24 H24A 119.2 . . ?
C25 C24 H24A 119.2 . . ?
C24 C25 C20 118.2(3) . . ?
C24 C25 C29 119.1(3) . . ?
C20 C25 C29 122.7(3) . . ?
C27 C26 C21 112.2(3) . . ?
C27 C26 C28 111.0(3) . . ?
C21 C26 C28 110.5(3) . . ?
C27 C26 H26A 107.6 . . ?
C21 C26 H26A 107.6 . . ?
C28 C26 H26A 107.6 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C29 C30 110.0(3) . . ?
C25 C29 C31 112.7(3) . . ?
C30 C29 C31 110.4(3) . . ?
C25 C29 H29A 107.9 . . ?
C30 C29 H29A 107.9 . . ?
C31 C29 H29A 107.9 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O2 C32 C33 108.9(3) . 5_666 ?
O2 C32 H32A 109.9 . . ?
C33 C32 H32A 109.9 5_666 . ?
O2 C32 H32B 109.9 . . ?
C33 C32 H32B 109.9 5_666 . ?
H32A C32 H32B 108.3 . . ?
O2 C33 C32 109.9(3) . 5_666 ?
O2 C33 H33A 109.7 . . ?
C32 C33 H33A 109.7 5_666 . ?
O2 C33 H33B 109.7 . . ?
C32 C33 H33B 109.7 5_666 . ?
H33A C33 H33B 108.2 . . ?
C2T C1T C2T 120.3(7) 2_756 . ?
C2T C1T H1TA 119.8 2_756 . ?
C2T C1T H1TA 119.8 . . ?
C1T C2T C3T 120.8(6) . . ?
C1T C2T H2TA 119.6 . . ?
C3T C2T H2TA 119.6 . . ?
C2T C3T C4T 120.5(5) . . ?
C2T C3T H3TA 119.8 . . ?
C4T C3T H3TA 119.8 . . ?
C3T C4T C3T 117.2(7) 2_756 . ?
C3T C4T C5T 121.4(3) 2_756 . ?
C3T C4T C5T 121.4(3) . . ?
C4T C5T H5TA 109.5 . . ?
C4T C5T H5TB 109.5 . . ?
H5TA C5T H5TB 109.5 . . ?
C4T C5T H5TC 109.5 . . ?
H5TA C5T H5TC 109.5 . . ?
H5TB C5T H5TC 109.5 . . ?
C4T C5T H5TA 109.47(10) . 2_756 ?
H5TA C5T H5TA 141.1 . 2_756 ?
H5TB C5T H5TA 56.3 . 2_756 ?
H5TC C5T H5TA 56.2 . 2_756 ?
C4T C5T H5TB 109.470(12) . 2_756 ?
H5TA C5T H5TB 56.3 . 2_756 ?
H5TB C5T H5TB 141.1 . 2_756 ?
H5TC C5T H5TB 56.3 . 2_756 ?
H5TA C5T H5TB 109.5 2_756 2_756 ?
C4T C5T H5TC 109.47(14) . 2_756 ?
H5TA C5T H5TC 56.3 . 2_756 ?
H5TB C5T H5TC 56.2 . 2_756 ?
H5TC C5T H5TC 141.1 . 2_756 ?
H5TA C5T H5TC 109.5 2_756 2_756 ?
H5TB C5T H5TC 109.5 2_756 2_756 ?

_refine_diff_density_max         0.298
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.063


####################################################################### 
# 
# 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_FO7417_(BODDI)2(MgH)4_b
_database_code_depnum_ccdc_archive 'CCDC 2250665'
loop_
_audit_author_name
_audit_author_address
'Helmar Goerls'
;University Jena
Germany
;
_audit_update_record             
;
2023-03-22 deposited with the CCDC.	2023-05-23 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         'C66 H96 Mg4 N4 O4'
_chemical_formula_sum            'C66 H96 Mg4 N4 O4'
_chemical_formula_weight         1106.70

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'

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

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

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

_cell_length_a                   8.6237(2)
_cell_length_b                   16.2380(4)
_cell_length_c                   23.7002(7)
_cell_angle_alpha                104.510(1)
_cell_angle_beta                 97.671(1)
_cell_angle_gamma                91.644(2)
_cell_volume                     3177.48(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    40474
_cell_measurement_theta_min      1.375
_cell_measurement_theta_max      27.482

_exptl_crystal_description       prism
_exptl_crystal_colour            light_yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_F_000             1200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.092
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.062
_exptl_absorpt_coefficient_mu    0.106
_shelx_estimated_absorpt_T_min   0.990
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6928
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi + omega - scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40474
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.375
_diffrn_reflns_theta_max         27.482
_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             14414
_reflns_number_gt                10820
_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       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0265P)²+4.9077P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14414
_refine_ls_number_parameters     769
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0736
_refine_ls_wR_factor_ref         0.1571
_refine_ls_wR_factor_gt          0.1413
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.103
_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 0.67469(10) 0.13243(5) 0.70950(4) 0.01906(18) Uani 1 1 d . . . . .
Mg2 Mg 0.61661(10) 0.31745(5) 0.68823(4) 0.01714(18) Uani 1 1 d . . . . .
Mg3 Mg -0.18211(10) 0.19706(5) 0.82064(4) 0.01938(18) Uani 1 1 d . . . . .
Mg4 Mg -0.12024(10) 0.37314(5) 0.78620(4) 0.01762(18) Uani 1 1 d . . . . .
O1 O 0.5761(2) 0.19275(10) 0.65263(7) 0.0185(4) Uani 1 1 d . . . . .
O2 O -0.0780(2) 0.31275(10) 0.84956(7) 0.0192(4) Uani 1 1 d . . . . .
O3 O 0.4005(2) 0.32957(11) 0.72257(8) 0.0246(4) Uani 1 1 d . . . . .
O4 O 0.0860(2) 0.33575(11) 0.74958(8) 0.0244(4) Uani 1 1 d . . . . .
N1 N 0.6066(2) 0.01531(12) 0.65333(9) 0.0178(4) Uani 1 1 d . . . . .
N2 N 0.5669(2) 0.34294(12) 0.60725(9) 0.0185(4) Uani 1 1 d . . . . .
N3 N -0.1080(2) 0.16494(12) 0.89704(9) 0.0182(4) Uani 1 1 d . . . . .
N4 N -0.0662(3) 0.49055(12) 0.84546(10) 0.0218(5) Uani 1 1 d . . . . .
C1 C 0.6849(3) -0.05846(14) 0.66204(10) 0.0190(5) Uani 1 1 d . . . . .
C2 C 0.6138(3) -0.11703(15) 0.68728(11) 0.0230(5) Uani 1 1 d . . . . .
C3 C 0.6933(4) -0.18945(16) 0.69135(13) 0.0310(6) Uani 1 1 d . . . . .
H3A H 0.647863 -0.229940 0.708156 0.037 Uiso 1 1 calc R U . . .
C4 C 0.8360(4) -0.20384(18) 0.67162(14) 0.0362(7) Uani 1 1 d . . . . .
H4A H 0.885043 -0.255082 0.673054 0.043 Uiso 1 1 calc R U . . .
C5 C 0.9077(3) -0.14358(18) 0.64974(13) 0.0317(6) Uani 1 1 d . . . . .
H5A H 1.007354 -0.153029 0.637237 0.038 Uiso 1 1 calc R U . . .
C6 C 0.8353(3) -0.06910(16) 0.64583(11) 0.0243(5) Uani 1 1 d . . . . .
C7 C 0.4616(3) -0.10088(16) 0.71213(11) 0.0247(6) Uani 1 1 d . . . . .
H7A H 0.407942 -0.057582 0.694384 0.030 Uiso 1 1 calc R U . . .
C8 C 0.3489(4) -0.18016(19) 0.69806(14) 0.0373(7) Uani 1 1 d . . . . .
H8A H 0.330772 -0.205320 0.655410 0.056 Uiso 1 1 calc R U . . .
H8B H 0.249067 -0.164167 0.711818 0.056 Uiso 1 1 calc R U . . .
H8C H 0.394702 -0.221800 0.717943 0.056 Uiso 1 1 calc R U . . .
C9 C 0.4965(4) -0.0627(2) 0.77895(13) 0.0385(7) Uani 1 1 d . . . . .
H9A H 0.563677 -0.010118 0.787345 0.058 Uiso 1 1 calc R U . . .
H9B H 0.550173 -0.103697 0.797500 0.058 Uiso 1 1 calc R U . . .
H9C H 0.397946 -0.049947 0.794692 0.058 Uiso 1 1 calc R U . . .
C10 C 0.9164(3) -0.00223(18) 0.62268(12) 0.0286(6) Uani 1 1 d . . . . .
H10A H 0.872723 0.053514 0.639575 0.034 Uiso 1 1 calc R U . . .
C11 C 1.0929(4) 0.0086(2) 0.64282(18) 0.0518(9) Uani 1 1 d . . . . .
H11A H 1.137280 0.056258 0.630301 0.078 Uiso 1 1 calc R U . . .
H11B H 1.141203 -0.043782 0.625248 0.078 Uiso 1 1 calc R U . . .
H11C H 1.113744 0.020442 0.685852 0.078 Uiso 1 1 calc R U . . .
C12 C 0.8778(4) -0.0204(2) 0.55622(14) 0.0457(8) Uani 1 1 d . . . . .
H12A H 0.764507 -0.018700 0.545189 0.069 Uiso 1 1 calc R U . . .
H12B H 0.910828 -0.076953 0.538008 0.069 Uiso 1 1 calc R U . . .
H12C H 0.933085 0.022781 0.542509 0.069 Uiso 1 1 calc R U . . .
C13 C 0.5001(3) 0.00507(14) 0.60582(10) 0.0184(5) Uani 1 1 d . . . . .
C14 C 0.4288(3) 0.07220(15) 0.58671(11) 0.0190(5) Uani 1 1 d . . . . .
H14A H 0.340986 0.055421 0.556650 0.023 Uiso 1 1 calc R U . . .
C15 C 0.4682(3) 0.15999(14) 0.60544(10) 0.0168(5) Uani 1 1 d . . . . .
C16 C 0.3984(3) 0.21329(15) 0.57097(11) 0.0188(5) Uani 1 1 d . . . . .
H16A H 0.299810 0.192450 0.547929 0.023 Uiso 1 1 calc R U . . .
C17 C 0.4568(3) 0.29223(15) 0.56688(11) 0.0187(5) Uani 1 1 d . . . . .
C18 C 0.3959(3) 0.31934(16) 0.51164(12) 0.0266(6) Uani 1 1 d . . . . .
H18A H 0.366114 0.378402 0.522556 0.040 Uiso 1 1 calc R U . . .
H18B H 0.304222 0.282051 0.490290 0.040 Uiso 1 1 calc R U . . .
H18C H 0.478140 0.315082 0.486406 0.040 Uiso 1 1 calc R U . . .
C19 C 0.4507(3) -0.08359(15) 0.56687(11) 0.0239(5) Uani 1 1 d . . . . .
H19A H 0.543685 -0.112254 0.554526 0.036 Uiso 1 1 calc R U . . .
H19B H 0.379446 -0.079325 0.532023 0.036 Uiso 1 1 calc R U . . .
H19C H 0.397206 -0.116476 0.588884 0.036 Uiso 1 1 calc R U . . .
C20 C 0.6603(3) 0.40424(15) 0.58975(11) 0.0212(5) Uani 1 1 d . . . . .
C21 C 0.7914(3) 0.37681(17) 0.56219(11) 0.0251(6) Uani 1 1 d . . . . .
C22 C 0.8966(3) 0.43759(19) 0.55340(12) 0.0316(6) Uani 1 1 d . . . . .
H22A H 0.987997 0.419758 0.536634 0.038 Uiso 1 1 calc R U . . .
C23 C 0.8702(4) 0.52340(19) 0.56866(13) 0.0362(7) Uani 1 1 d . . . . .
H23A H 0.944348 0.564240 0.563430 0.043 Uiso 1 1 calc R U . . .
C24 C 0.7352(4) 0.54938(17) 0.59156(12) 0.0300(6) Uani 1 1 d . . . . .
H24A H 0.714795 0.608053 0.600032 0.036 Uiso 1 1 calc R U . . .
C25 C 0.6284(3) 0.49113(16) 0.60251(11) 0.0234(5) Uani 1 1 d . . . . .
C26 C 0.8195(3) 0.28212(17) 0.54260(13) 0.0295(6) Uani 1 1 d . . . . .
H26A H 0.717473 0.249424 0.539786 0.035 Uiso 1 1 calc R U . . .
C27 C 0.9379(5) 0.2546(3) 0.58736(17) 0.0615(11) Uani 1 1 d . . . . .
H27A H 0.906943 0.273477 0.626652 0.092 Uiso 1 1 calc R U . . .
H27B H 1.042253 0.280396 0.587651 0.092 Uiso 1 1 calc R U . . .
H27C H 0.940316 0.192383 0.576437 0.092 Uiso 1 1 calc R U . . .
C28 C 0.8720(4) 0.2578(2) 0.48214(15) 0.0457(8) Uani 1 1 d . . . . .
H28A H 0.796613 0.276354 0.453786 0.068 Uiso 1 1 calc R U . . .
H28B H 0.877400 0.195836 0.469519 0.068 Uiso 1 1 calc R U . . .
H28C H 0.975666 0.285620 0.484176 0.068 Uiso 1 1 calc R U . . .
C29 C 0.4826(3) 0.52229(16) 0.62827(12) 0.0256(6) Uani 1 1 d . . . . .
H29A H 0.410904 0.471107 0.624566 0.031 Uiso 1 1 calc R U . . .
C30 C 0.3937(4) 0.5806(2) 0.59524(14) 0.0399(8) Uani 1 1 d . . . . .
H30A H 0.374480 0.552425 0.553009 0.060 Uiso 1 1 calc R U . . .
H30B H 0.456450 0.634289 0.601787 0.060 Uiso 1 1 calc R U . . .
H30C H 0.293368 0.592265 0.609811 0.060 Uiso 1 1 calc R U . . .
C31 C 0.5231(4) 0.56681(19) 0.69388(13) 0.0359(7) Uani 1 1 d . . . . .
H31A H 0.573352 0.527285 0.714697 0.054 Uiso 1 1 calc R U . . .
H31B H 0.426983 0.584819 0.709959 0.054 Uiso 1 1 calc R U . . .
H31C H 0.594989 0.616845 0.699032 0.054 Uiso 1 1 calc R U . . .
C32 C -0.1837(3) 0.09196(15) 0.90863(10) 0.0196(5) Uani 1 1 d . . . . .
C33 C -0.3306(3) 0.10041(17) 0.92832(12) 0.0252(6) Uani 1 1 d . . . . .
C34 C -0.4059(3) 0.02940(18) 0.93833(12) 0.0308(6) Uani 1 1 d . . . . .
H34A H -0.504386 0.034462 0.952259 0.037 Uiso 1 1 calc R U . . .
C35 C -0.3392(4) -0.04798(18) 0.92827(12) 0.0324(7) Uani 1 1 d . . . . .
H35A H -0.391567 -0.095781 0.935459 0.039 Uiso 1 1 calc R U . . .
C36 C -0.1964(4) -0.05641(17) 0.90776(12) 0.0296(6) Uani 1 1 d . . . . .
H36A H -0.152459 -0.110397 0.900548 0.036 Uiso 1 1 calc R U . . .
C37 C -0.1153(3) 0.01263(15) 0.89741(11) 0.0219(5) Uani 1 1 d . . . . .
C38 C -0.4076(4) 0.18521(19) 0.93921(14) 0.0343(7) Uani 1 1 d . . . . .
H38A H -0.345741 0.224708 0.923056 0.041 Uiso 1 1 calc R U . . .
C39 C -0.5747(4) 0.1758(3) 0.90715(19) 0.0661(12) Uani 1 1 d . . . . .
H39A H -0.616947 0.232121 0.912083 0.099 Uiso 1 1 calc R U . . .
H39B H -0.639688 0.139811 0.923563 0.099 Uiso 1 1 calc R U . . .
H39C H -0.575001 0.149350 0.865141 0.099 Uiso 1 1 calc R U . . .
C40 C -0.4019(5) 0.2251(2) 1.00469(16) 0.0552(10) Uani 1 1 d . . . . .
H40A H -0.292909 0.231399 1.024085 0.083 Uiso 1 1 calc R U . . .
H40B H -0.463884 0.188468 1.021627 0.083 Uiso 1 1 calc R U . . .
H40C H -0.445152 0.281312 1.010630 0.083 Uiso 1 1 calc R U . . .
C41 C 0.0377(3) 0.00022(16) 0.87253(12) 0.0256(6) Uani 1 1 d . . . . .
H41A H 0.091521 0.057824 0.878750 0.031 Uiso 1 1 calc R U . . .
C42 C 0.1488(4) -0.05261(18) 0.90302(13) 0.0350(7) Uani 1 1 d . . . . .
H42A H 0.166278 -0.026660 0.945582 0.052 Uiso 1 1 calc R U . . .
H42B H 0.249167 -0.054135 0.887766 0.052 Uiso 1 1 calc R U . . .
H42C H 0.102099 -0.110812 0.895222 0.052 Uiso 1 1 calc R U . . .
C43 C 0.0057(4) -0.0404(2) 0.80617(13) 0.0370(7) Uani 1 1 d . . . . .
H43A H -0.059980 -0.004177 0.786925 0.055 Uiso 1 1 calc R U . . .
H43B H -0.048596 -0.096780 0.798734 0.055 Uiso 1 1 calc R U . . .
H43C H 0.105313 -0.046380 0.790328 0.055 Uiso 1 1 calc R U . . .
C44 C 0.0020(3) 0.21197(15) 0.93842(11) 0.0198(5) Uani 1 1 d . . . . .
C45 C 0.0717(3) 0.28984(15) 0.93588(11) 0.0199(5) Uani 1 1 d . . . . .
H45A H 0.161217 0.310886 0.964541 0.024 Uiso 1 1 calc R U . . .
C46 C 0.0297(3) 0.34145(15) 0.89754(11) 0.0194(5) Uani 1 1 d . . . . .
C47 C 0.0970(3) 0.42599(15) 0.91171(12) 0.0234(5) Uani 1 1 d . . . . .
H47A H 0.193989 0.436478 0.937358 0.028 Uiso 1 1 calc R U . . .
C48 C 0.0403(3) 0.49628(15) 0.89315(11) 0.0224(5) Uani 1 1 d . . . . .
C49 C 0.1005(3) 0.58278(15) 0.93290(12) 0.0277(6) Uani 1 1 d . . . . .
H49A H 0.140149 0.618257 0.909364 0.042 Uiso 1 1 calc R U . . .
H49B H 0.185356 0.575658 0.962862 0.042 Uiso 1 1 calc R U . . .
H49C H 0.014970 0.610397 0.952185 0.042 Uiso 1 1 calc R U . . .
C50 C 0.0566(3) 0.18287(16) 0.99341(11) 0.0266(6) Uani 1 1 d . . . . .
H50A H -0.033010 0.177154 1.013907 0.040 Uiso 1 1 calc R U . . .
H50B H 0.135350 0.224979 1.019491 0.040 Uiso 1 1 calc R U . . .
H50C H 0.102717 0.127695 0.982349 0.040 Uiso 1 1 calc R U . . .
C51 C -0.1477(3) 0.56615(16) 0.84248(13) 0.0320(7) Uani 1 1 d . . . . .
C52 C -0.0890(4) 0.62825(17) 0.81772(13) 0.0373(8) Uani 1 1 d . . . . .
C53 C -0.1764(6) 0.6996(2) 0.81644(15) 0.0609(12) Uani 1 1 d . . . . .
H53A H -0.138441 0.742018 0.799577 0.073 Uiso 1 1 calc R U . . .
C54 C -0.3153(6) 0.7095(3) 0.83890(19) 0.0765(17) Uani 1 1 d . . . . .
H54A H -0.371514 0.758828 0.838370 0.092 Uiso 1 1 calc R U . . .
C55 C -0.3719(4) 0.6476(3) 0.8621(2) 0.0740(16) Uani 1 1 d . . . . .
H55A H -0.469924 0.654225 0.876236 0.089 Uiso 1 1 calc R U . . .
C56 C -0.2911(4) 0.57411(19) 0.86593(19) 0.0566(12) Uani 1 1 d D . . . .
C57 C 0.0614(4) 0.61960(18) 0.79108(13) 0.0414(8) Uani 1 1 d . . . . .
H57A H 0.116633 0.571902 0.802933 0.050 Uiso 1 1 calc R U . . .
C58 C 0.0231(5) 0.5948(2) 0.72351(15) 0.0577(11) Uani 1 1 d . . . . .
H58A H -0.048461 0.543542 0.710640 0.087 Uiso 1 1 calc R U . . .
H58B H 0.120013 0.583532 0.706357 0.087 Uiso 1 1 calc R U . . .
H58C H -0.026859 0.641691 0.710473 0.087 Uiso 1 1 calc R U . . .
C59 C 0.1740(5) 0.6996(2) 0.81187(16) 0.0596(11) Uani 1 1 d . . . . .
H59A H 0.197478 0.714995 0.854965 0.089 Uiso 1 1 calc R U . . .
H59B H 0.125139 0.746745 0.798898 0.089 Uiso 1 1 calc R U . . .
H59C H 0.271438 0.688162 0.795045 0.089 Uiso 1 1 calc R U . . .
C60 C -0.3375(9) 0.5078(4) 0.9031(4) 0.0307(17) Uani 0.507(5) 1 d D . P A 1
H60A H -0.236515 0.487594 0.919024 0.037 Uiso 0.507(5) 1 calc R U P A 1
C61 C -0.4331(8) 0.4288(4) 0.8646(3) 0.0427(18) Uani 0.507(5) 1 d . . P A 1
H61A H -0.449924 0.388742 0.888308 0.064 Uiso 0.507(5) 1 calc R U P A 1
H61B H -0.376464 0.401695 0.832346 0.064 Uiso 0.507(5) 1 calc R U P A 1
H61C H -0.534686 0.445128 0.848281 0.064 Uiso 0.507(5) 1 calc R U P A 1
C62 C -0.4281(7) 0.5407(4) 0.9579(3) 0.0378(16) Uani 0.507(5) 1 d . . P A 1
H62A H -0.434485 0.496231 0.978954 0.057 Uiso 0.507(5) 1 calc R U P A 1
H62B H -0.534181 0.554233 0.943972 0.057 Uiso 0.507(5) 1 calc R U P A 1
H62C H -0.371562 0.592015 0.984489 0.057 Uiso 0.507(5) 1 calc R U P A 1
C60A C -0.3735(9) 0.5089(5) 0.8720(3) 0.0336(17) Uani 0.493(5) 1 d . . P A 2
H60B H -0.346754 0.455344 0.844500 0.040 Uiso 0.493(5) 1 calc R U P A 2
C61A C -0.5511(8) 0.5134(5) 0.8668(4) 0.051(2) Uani 0.493(5) 1 d . . P A 2
H61D H -0.593162 0.516489 0.826904 0.076 Uiso 0.493(5) 1 calc R U P A 2
H61E H -0.576496 0.564263 0.895446 0.076 Uiso 0.493(5) 1 calc R U P A 2
H61F H -0.597652 0.462424 0.874663 0.076 Uiso 0.493(5) 1 calc R U P A 2
C62A C -0.3150(10) 0.5086(5) 0.9348(4) 0.040(2) Uani 0.493(5) 1 d . . P A 2
H62D H -0.201903 0.501575 0.939264 0.061 Uiso 0.493(5) 1 calc R U P A 2
H62E H -0.369092 0.461288 0.944704 0.061 Uiso 0.493(5) 1 calc R U P A 2
H62F H -0.336089 0.562599 0.961277 0.061 Uiso 0.493(5) 1 calc R U P A 2
C63 C 0.3188(4) 0.2577(2) 0.73447(17) 0.0425(8) Uani 1 1 d . . . . .
H63A H 0.395831 0.224823 0.753024 0.051 Uiso 1 1 calc R U . . .
H63B H 0.266826 0.219653 0.696807 0.051 Uiso 1 1 calc R U . . .
C64 C 0.2003(4) 0.2851(2) 0.77357(15) 0.0370(7) Uani 1 1 d . . . . .
H64A H 0.145634 0.234125 0.779527 0.044 Uiso 1 1 calc R U . . .
H64B H 0.253308 0.318953 0.812457 0.044 Uiso 1 1 calc R U . . .
C65 C 0.1652(4) 0.4042(2) 0.7349(2) 0.0599(12) Uani 1 1 d . . . . .
H65A H 0.215481 0.444889 0.771767 0.072 Uiso 1 1 calc R U . . .
H65B H 0.086973 0.434757 0.714828 0.072 Uiso 1 1 calc R U . . .
C66 C 0.2850(4) 0.3769(2) 0.69695(18) 0.0518(10) Uani 1 1 d . . . . .
H66A H 0.233864 0.341047 0.658383 0.062 Uiso 1 1 calc R U . . .
H66B H 0.337537 0.427750 0.689989 0.062 Uiso 1 1 calc R U . . .
H112 H 0.732(3) 0.2707(17) 0.7513(12) 0.029(8) Uiso 1 1 d . . . . .
H1M1 H 0.613(3) 0.1511(18) 0.7875(13) 0.031(8) Uiso 1 1 d . . . . .
H1M2 H 0.762(4) 0.4062(18) 0.7262(13) 0.036(8) Uiso 1 1 d . . . . .
H1M3 H -0.118(4) 0.1393(19) 0.7478(14) 0.040(9) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O1 1.9755(18) . ?
Mg1 N1 2.047(2) . ?
Mg1 H112 2.23(3) . ?
Mg1 H1M1 1.94(3) . ?
Mg2 O1 1.9896(18) . ?
Mg2 N2 2.056(2) . ?
Mg2 O3 2.1264(19) . ?
Mg2 H112 2.00(3) . ?
Mg2 H1M2 1.85(3) . ?
Mg3 O2 1.9746(18) . ?
Mg3 N3 2.035(2) . ?
Mg3 H1M3 1.91(3) . ?
Mg4 O2 1.9903(18) . ?
Mg4 N4 2.063(2) . ?
Mg4 O4 2.1198(19) . ?
Mg4 H1M2 1.83(3) 1_455 ?
O1 C15 1.340(3) . ?
O2 C46 1.342(3) . ?
O3 C66 1.438(3) . ?
O3 C63 1.452(3) . ?
O4 C65 1.427(3) . ?
O4 C64 1.451(3) . ?
N1 C13 1.327(3) . ?
N1 C1 1.437(3) . ?
N2 C17 1.347(3) . ?
N2 C20 1.436(3) . ?
N3 C44 1.334(3) . ?
N3 C32 1.440(3) . ?
N4 C48 1.340(3) . ?
N4 C51 1.444(3) . ?
C1 C6 1.405(4) . ?
C1 C2 1.410(3) . ?
C2 C3 1.395(3) . ?
C2 C7 1.513(4) . ?
C3 C4 1.380(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.383(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.395(4) . ?
C5 H5A 0.9500 . ?
C6 C10 1.525(4) . ?
C7 C8 1.529(4) . ?
C7 C9 1.534(4) . ?
C7 H7A 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.517(4) . ?
C10 C11 1.525(4) . ?
C10 H10A 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.408(3) . ?
C13 C19 1.517(3) . ?
C14 C15 1.400(3) . ?
C14 H14A 0.9500 . ?
C15 C16 1.425(3) . ?
C16 C17 1.394(3) . ?
C16 H16A 0.9500 . ?
C17 C18 1.517(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.408(4) . ?
C20 C25 1.410(3) . ?
C21 C22 1.394(4) . ?
C21 C26 1.527(4) . ?
C22 C23 1.383(4) . ?
C22 H22A 0.9500 . ?
C23 C24 1.381(4) . ?
C23 H23A 0.9500 . ?
C24 C25 1.396(4) . ?
C24 H24A 0.9500 . ?
C25 C29 1.515(4) . ?
C26 C28 1.521(4) . ?
C26 C27 1.530(4) . ?
C26 H26A 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C31 1.530(4) . ?
C29 C30 1.533(4) . ?
C29 H29A 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.406(4) . ?
C32 C37 1.411(3) . ?
C33 C34 1.394(4) . ?
C33 C38 1.524(4) . ?
C34 C35 1.376(4) . ?
C34 H34A 0.9500 . ?
C35 C36 1.381(4) . ?
C35 H35A 0.9500 . ?
C36 C37 1.395(4) . ?
C36 H36A 0.9500 . ?
C37 C41 1.514(4) . ?
C38 C40 1.518(4) . ?
C38 C39 1.521(5) . ?
C38 H38A 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C43 1.529(4) . ?
C41 C42 1.533(4) . ?
C41 H41A 1.0000 . ?
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 C45 1.403(3) . ?
C44 C50 1.517(3) . ?
C45 C46 1.404(3) . ?
C45 H45A 0.9500 . ?
C46 C47 1.416(3) . ?
C47 C48 1.400(3) . ?
C47 H47A 0.9500 . ?
C48 C49 1.515(3) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.402(4) . ?
C51 C56 1.418(5) . ?
C52 C53 1.404(4) . ?
C52 C57 1.512(5) . ?
C53 C54 1.372(7) . ?
C53 H53A 0.9500 . ?
C54 C55 1.367(7) . ?
C54 H54A 0.9500 . ?
C55 C56 1.415(5) . ?
C55 H55A 0.9500 . ?
C56 C60A 1.307(8) . ?
C56 C60 1.625(6) . ?
C57 C59 1.534(5) . ?
C57 C58 1.537(4) . ?
C57 H57A 1.0000 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.520(9) . ?
C60 C62 1.590(8) . ?
C60 H60A 1.0000 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C60A C62A 1.509(10) . ?
C60A C61A 1.525(10) . ?
C60A H60B 1.0000 . ?
C61A H61D 0.9800 . ?
C61A H61E 0.9800 . ?
C61A H61F 0.9800 . ?
C62A H62D 0.9800 . ?
C62A H62E 0.9800 . ?
C62A H62F 0.9800 . ?
C63 C64 1.474(4) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.465(4) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mg1 N1 92.43(8) . . ?
O1 Mg1 H112 74.2(7) . . ?
N1 Mg1 H112 166.2(7) . . ?
O1 Mg1 H1M1 120.6(8) . . ?
N1 Mg1 H1M1 115.6(8) . . ?
Mg3 Mg1 H1M1 44.5(9) 1_655 . ?
Mg2 Mg1 H1M1 98.9(8) . . ?
H112 Mg1 H1M1 75.1(11) . . ?
O1 Mg2 N2 91.59(8) . . ?
O1 Mg2 O3 93.50(8) . . ?
N2 Mg2 O3 104.28(8) . . ?
O1 Mg2 H112 79.0(8) . . ?
N2 Mg2 H112 157.6(8) . . ?
O3 Mg2 H112 96.6(8) . . ?
O1 Mg2 H1M2 147.1(9) . . ?
N2 Mg2 H1M2 100.5(9) . . ?
O3 Mg2 H1M2 112.5(9) . . ?
H112 Mg2 H1M2 78.3(12) . . ?
O2 Mg3 N3 93.20(8) . . ?
O2 Mg3 H1M3 110.5(9) . . ?
N3 Mg3 H1M3 121.7(9) . . ?
O2 Mg4 N4 91.83(8) . . ?
O2 Mg4 O4 94.11(8) . . ?
N4 Mg4 O4 107.14(9) . . ?
O2 Mg4 H1M2 156.3(9) . 1_455 ?
N4 Mg4 H1M2 99.5(9) . 1_455 ?
O4 Mg4 H1M2 102.2(9) . 1_455 ?
C15 O1 Mg1 126.95(14) . . ?
C15 O1 Mg2 122.95(14) . . ?
Mg1 O1 Mg2 108.15(8) . . ?
C46 O2 Mg3 126.88(15) . . ?
C46 O2 Mg4 123.48(15) . . ?
Mg3 O2 Mg4 108.27(8) . . ?
C66 O3 C63 107.7(2) . . ?
C66 O3 Mg2 117.04(16) . . ?
C63 O3 Mg2 121.76(16) . . ?
C65 O4 C64 109.5(2) . . ?
C65 O4 Mg4 112.30(16) . . ?
C64 O4 Mg4 123.67(16) . . ?
C13 N1 C1 117.61(19) . . ?
C13 N1 Mg1 122.46(15) . . ?
C1 N1 Mg1 119.72(16) . . ?
C17 N2 C20 119.0(2) . . ?
C17 N2 Mg2 118.21(16) . . ?
C20 N2 Mg2 122.14(16) . . ?
C44 N3 C32 118.6(2) . . ?
C44 N3 Mg3 122.35(16) . . ?
C32 N3 Mg3 118.95(16) . . ?
C48 N4 C51 116.8(2) . . ?
C48 N4 Mg4 118.66(16) . . ?
C51 N4 Mg4 124.18(17) . . ?
C6 C1 C2 121.3(2) . . ?
C6 C1 N1 117.9(2) . . ?
C2 C1 N1 120.8(2) . . ?
C3 C2 C1 117.5(2) . . ?
C3 C2 C7 120.5(2) . . ?
C1 C2 C7 122.0(2) . . ?
C4 C3 C2 121.8(3) . . ?
C4 C3 H3A 119.1 . . ?
C2 C3 H3A 119.1 . . ?
C3 C4 C5 119.9(2) . . ?
C3 C4 H4A 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C4 C5 C6 120.7(3) . . ?
C4 C5 H5A 119.6 . . ?
C6 C5 H5A 119.6 . . ?
C5 C6 C1 118.5(2) . . ?
C5 C6 C10 120.4(2) . . ?
C1 C6 C10 121.0(2) . . ?
C2 C7 C8 113.7(2) . . ?
C2 C7 C9 109.6(2) . . ?
C8 C7 C9 110.2(2) . . ?
C2 C7 H7A 107.7 . . ?
C8 C7 H7A 107.7 . . ?
C9 C7 H7A 107.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C10 C6 111.2(2) . . ?
C12 C10 C11 111.6(3) . . ?
C6 C10 C11 112.9(3) . . ?
C12 C10 H10A 106.9 . . ?
C6 C10 H10A 106.9 . . ?
C11 C10 H10A 106.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C14 124.6(2) . . ?
N1 C13 C19 120.1(2) . . ?
C14 C13 C19 115.3(2) . . ?
C15 C14 C13 129.6(2) . . ?
C15 C14 H14A 115.2 . . ?
C13 C14 H14A 115.2 . . ?
O1 C15 C14 120.9(2) . . ?
O1 C15 C16 120.5(2) . . ?
C14 C15 C16 118.5(2) . . ?
C17 C16 C15 128.1(2) . . ?
C17 C16 H16A 116.0 . . ?
C15 C16 H16A 116.0 . . ?
N2 C17 C16 124.2(2) . . ?
N2 C17 C18 119.0(2) . . ?
C16 C17 C18 116.7(2) . . ?
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 . . ?
C13 C19 H19A 109.5 . . ?
C13 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C13 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 120.0(2) . . ?
C21 C20 N2 118.5(2) . . ?
C25 C20 N2 121.4(2) . . ?
C22 C21 C20 119.0(2) . . ?
C22 C21 C26 120.2(3) . . ?
C20 C21 C26 120.8(2) . . ?
C23 C22 C21 121.1(3) . . ?
C23 C22 H22A 119.4 . . ?
C21 C22 H22A 119.4 . . ?
C24 C23 C22 119.6(3) . . ?
C24 C23 H23A 120.2 . . ?
C22 C23 H23A 120.2 . . ?
C23 C24 C25 121.3(3) . . ?
C23 C24 H24A 119.3 . . ?
C25 C24 H24A 119.3 . . ?
C24 C25 C20 118.7(3) . . ?
C24 C25 C29 119.7(2) . . ?
C20 C25 C29 121.6(2) . . ?
C28 C26 C21 112.3(2) . . ?
C28 C26 C27 109.8(3) . . ?
C21 C26 C27 112.0(3) . . ?
C28 C26 H26A 107.5 . . ?
C21 C26 H26A 107.5 . . ?
C27 C26 H26A 107.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C29 C31 110.8(2) . . ?
C25 C29 C30 112.7(2) . . ?
C31 C29 C30 110.6(2) . . ?
C25 C29 H29A 107.5 . . ?
C31 C29 H29A 107.5 . . ?
C30 C29 H29A 107.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C37 120.9(2) . . ?
C33 C32 N3 118.6(2) . . ?
C37 C32 N3 120.4(2) . . ?
C34 C33 C32 118.8(2) . . ?
C34 C33 C38 119.8(2) . . ?
C32 C33 C38 121.4(2) . . ?
C35 C34 C33 120.8(3) . . ?
C35 C34 H34A 119.6 . . ?
C33 C34 H34A 119.6 . . ?
C34 C35 C36 120.3(2) . . ?
C34 C35 H35A 119.9 . . ?
C36 C35 H35A 119.9 . . ?
C35 C36 C37 121.4(3) . . ?
C35 C36 H36A 119.3 . . ?
C37 C36 H36A 119.3 . . ?
C36 C37 C32 117.9(2) . . ?
C36 C37 C41 120.0(2) . . ?
C32 C37 C41 122.1(2) . . ?
C40 C38 C39 111.2(3) . . ?
C40 C38 C33 111.0(3) . . ?
C39 C38 C33 111.7(3) . . ?
C40 C38 H38A 107.6 . . ?
C39 C38 H38A 107.6 . . ?
C33 C38 H38A 107.6 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 C43 110.2(2) . . ?
C37 C41 C42 113.0(2) . . ?
C43 C41 C42 110.3(2) . . ?
C37 C41 H41A 107.7 . . ?
C43 C41 H41A 107.7 . . ?
C42 C41 H41A 107.7 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N3 C44 C45 124.5(2) . . ?
N3 C44 C50 119.8(2) . . ?
C45 C44 C50 115.7(2) . . ?
C44 C45 C46 130.0(2) . . ?
C44 C45 H45A 115.0 . . ?
C46 C45 H45A 115.0 . . ?
O2 C46 C45 120.7(2) . . ?
O2 C46 C47 120.2(2) . . ?
C45 C46 C47 119.0(2) . . ?
C48 C47 C46 129.0(2) . . ?
C48 C47 H47A 115.5 . . ?
C46 C47 H47A 115.5 . . ?
N4 C48 C47 124.2(2) . . ?
N4 C48 C49 120.2(2) . . ?
C47 C48 C49 115.5(2) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C44 C50 H50A 109.5 . . ?
C44 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C44 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C56 121.7(3) . . ?
C52 C51 N4 122.0(3) . . ?
C56 C51 N4 116.3(3) . . ?
C51 C52 C53 118.2(3) . . ?
C51 C52 C57 122.4(2) . . ?
C53 C52 C57 119.5(3) . . ?
C54 C53 C52 121.7(4) . . ?
C54 C53 H53A 119.1 . . ?
C52 C53 H53A 119.1 . . ?
C55 C54 C53 119.2(3) . . ?
C55 C54 H54A 120.4 . . ?
C53 C54 H54A 120.4 . . ?
C54 C55 C56 123.0(4) . . ?
C54 C55 H55A 118.5 . . ?
C56 C55 H55A 118.5 . . ?
C60A C56 C55 117.1(5) . . ?
C60A C56 C51 122.9(4) . . ?
C55 C56 C51 116.1(4) . . ?
C55 C56 C60 124.6(4) . . ?
C51 C56 C60 118.7(3) . . ?
C52 C57 C59 113.9(3) . . ?
C52 C57 C58 109.6(3) . . ?
C59 C57 C58 110.1(3) . . ?
C52 C57 H57A 107.7 . . ?
C59 C57 H57A 107.7 . . ?
C58 C57 H57A 107.7 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C61 C60 C62 105.7(5) . . ?
C61 C60 C56 112.7(6) . . ?
C62 C60 C56 119.1(5) . . ?
C61 C60 H60A 106.2 . . ?
C62 C60 H60A 106.2 . . ?
C56 C60 H60A 106.2 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C56 C60A C62A 101.8(6) . . ?
C56 C60A C61A 117.8(6) . . ?
C62A C60A C61A 107.0(7) . . ?
C56 C60A H60B 109.9 . . ?
C62A C60A H60B 109.9 . . ?
C61A C60A H60B 109.9 . . ?
C60A C61A H61D 109.5 . . ?
C60A C61A H61E 109.5 . . ?
H61D C61A H61E 109.5 . . ?
C60A C61A H61F 109.5 . . ?
H61D C61A H61F 109.5 . . ?
H61E C61A H61F 109.5 . . ?
C60A C62A H62D 109.5 . . ?
C60A C62A H62E 109.5 . . ?
H62D C62A H62E 109.5 . . ?
C60A C62A H62F 109.5 . . ?
H62D C62A H62F 109.5 . . ?
H62E C62A H62F 109.5 . . ?
O3 C63 C64 112.0(2) . . ?
O3 C63 H63A 109.2 . . ?
C64 C63 H63A 109.2 . . ?
O3 C63 H63B 109.2 . . ?
C64 C63 H63B 109.2 . . ?
H63A C63 H63B 107.9 . . ?
O4 C64 C63 111.9(2) . . ?
O4 C64 H64A 109.2 . . ?
C63 C64 H64A 109.2 . . ?
O4 C64 H64B 109.2 . . ?
C63 C64 H64B 109.2 . . ?
H64A C64 H64B 107.9 . . ?
O4 C65 C66 113.8(3) . . ?
O4 C65 H65A 108.8 . . ?
C66 C65 H65A 108.8 . . ?
O4 C65 H65B 108.8 . . ?
C66 C65 H65B 108.8 . . ?
H65A C65 H65B 107.7 . . ?
O3 C66 C65 111.9(3) . . ?
O3 C66 H66A 109.2 . . ?
C65 C66 H66A 109.2 . . ?
O3 C66 H66B 109.2 . . ?
C65 C66 H66B 109.2 . . ?
H66A C66 H66B 107.9 . . ?

_refine_diff_density_max         0.555
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.063



